#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:07:33 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284235 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568763
loop_
_publ_author_name
'Zhong, Yulong'
'Sobiech, Thomas A.'
'Kauffmann, Brice'
'Song, Bo'
'Li, Xiaopeng'
'Ferrand, Yann'
'Huc, Ivan'
'Gong, Bing'
_publ_section_title
;
 High-affinity single and double helical pseudofoldaxanes with cationic
 guests.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              4759
_journal_page_last               4768
_journal_paper_doi               10.1039/d3sc00524k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'8(F6 P), 2(C124 H162 N8 O34.5), 2(C124 H151 N8 O35), 4.039(C25.5 H41 N2)'
_chemical_formula_sum            'C599 H792 F48 N40 O139 P8'
_chemical_formula_weight         11936.44
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-13 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.072(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.6163(5)
_cell_length_b                   45.0146(5)
_cell_length_c                   28.5060(4)
_cell_measurement_reflns_used    28225
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      58.3350
_cell_measurement_theta_min      3.2750
_cell_volume                     32839.8(10)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            146992
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        61.792
_diffrn_reflns_theta_max         61.792
_diffrn_reflns_theta_min         3.286
_diffrn_source                   'rotating anode Rigaku FRX'
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60788
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       bloc
_exptl_crystal_F_000             12660
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.726
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3920
_refine_ls_number_reflns         50210
_refine_ls_number_restraints     3182
_refine_ls_restrained_S_all      1.809
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.1342
_refine_ls_shift/su_max          2.028
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4000
_refine_ls_wR_factor_ref         0.4258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34012
_reflns_number_total             50210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00524k2.cif
_cod_data_source_block           x2
_cod_depositor_comments
'Adding full bibliography for 1568763--1568764.cif.'
_cod_original_cell_volume        32839.8(9)
_cod_database_code               1568763
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Restrained distances
 C4BA-C124
 1.54 with sigma of 0.02
 C41-C290
 1.54 with sigma of 0.02
 C84-C5CA
 1.54 with sigma of 0.02
 C5AA-C5BA
 1.54 with sigma of 0.02
 C4AA-C3AA = C3AA-C161
 1.54 with sigma of 0.02
 C4AA-C161
 2.8 with sigma of 0.02
 C68-C2AA = C2CA-C2AA
 1.54 with sigma of 0.02
 C7AA-C6AA = C8AA-C7AA
 1.54 with sigma of 0.02
 C6AA-C331 = C8CA-C331 = C8CA-C0BA
 1.54 with sigma of 0.02
 C6AA-C19
 1.54 with sigma of 0.02
 C4BA-C124 = C1BA-C124
 1.54 with sigma of 0.02
 C331-C19
 1.54 with sigma of 0.02
 C68-C2AA
 2.8 with sigma of 0.02
 C1DA-C5CA
 2.8 with sigma of 0.02
 C37-C2BA = C61-C37 = C54-C37 = C54-C36
 1.5 with sigma of 0.02
 C52-C10 = C52-C3BA = C52-C0CA
 1.5 with sigma of 0.02
 C7CA-C1AA = C2DA-C1AA = C1AA-C10
 1.5 with sigma of 0.02
 C7CA-C2DA
 2.8 with sigma of 0.02
 C3DA-C0BA
 1.54 with sigma of 0.02
 C4CA-C0AA
 1.54 with sigma of 0.02
 C65-C43
 1.54 with sigma of 0.02
 C2CA-C2AA = C68-C2CA = C68-C42
 1.54 with sigma of 0.02
 C84-C65 = C84-C5CA
 1.54 with sigma of 0.02
 C5AA-C50
 1.54 with sigma of 0.02
 C50-C31 = C5BA-C5AA
 1.54 with sigma of 0.02
2. Rigid body (RIGU) restrains
 N192, C326, C9, C19, C6AA, C331, C8CA, C0BA, C7AA, C8AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5CA, C84, C65, C43, O283
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2CA, C2AA, C42, C68, O269
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2BA, C37, C61, C54, C36, O299, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7CA, C2DA, C1AA, C10, C295, O128
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C0CA, C3BA, C52, C10, C295
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5CA, C84, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
3. Others
 Fixed Sof: C331(0.5) H33H(0.5) H33I(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
 H10D(0.5) H19C(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C35(0.5) H35(0.5) C41(0.5)
 H41A(0.5) H41B(0.5) O49(0.5) C52(0.5) C58(0.5) H58A(0.5) H58B(0.5) H58C(0.5)
 C67(0.5) H67A(0.5) H67B(0.5) C110(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C7AA(0.5)
 H7AA(0.5) H7AB(0.5) C8AA(0.5) H8AA(0.5) H8AB(0.5) C3BA(0.5) H3BA(0.5)
 H3BB(0.5) H3BC(0.5) C6AA(0.5) H6AA(0.5) H6AB(0.5) C7BA(0.5) H7BA(0.5)
 H7BB(0.5) C9AA(0.5) H9AA(0.5) H9AB(0.5) C0BA(0.5) H0BA(0.5) H0BB(0.5)
 C124(0.5) H12A(0.5) H12B(0.5) C0CA(0.5) H0CA(0.5) H0CB(0.5) H0CC(0.5)
 C8CA(0.5) H8CA(0.5) H8CB(0.5) C1BA(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) C1(0.5)
 H1A(0.5) H1B(0.5) H1C(0.5) C0DA(0.5) H0DA(0.5) H0DB(0.5) C1DA(0.5) H1DA(0.5)
 H1DB(0.5) H1DC(0.5) C1AA(0.5) H1AA(0.5) C2DA(0.5) H2DA(0.5) H2DB(0.5)
 H2DC(0.5) C7CA(0.5) H7CA(0.5) H7CB(0.5) H7CC(0.5) C3DA(0.5) H3DA(0.5)
 H3DB(0.5) H3DC(0.5)
4.a Ternary CH refined with riding coordinates:
 C309(H309), C22(H22), C4(H4), C16(H16), C21(H21), C35(H35), C37(H37),
 C53(H53), C62(H62), C71(H71), C3AA(H3AA), C1AA(H1AA)
4.b Secondary CH2 refined with riding coordinates:
 C083(H08A,H08B), C142(H14A,H14B), C179(H17A,H17B), C181(H18A,H18B), C193(H19A,
 H19B), C200(H20A,H20B), C211(H21A,H21B), C212(H21C,H21D), C219(H21H,H21I),
 C223(H22C,H22D), C228(H22A,H22B), C231(H23A,H23B), C234(H23C,H23D), C235(H23J,
 H23K), C238(H23H,H23I), C247(H24A,H24B), C253(H25M,H25N), C255(H25O,H25P),
 C263(H26A,H26B), C267(H26K,H26L), C268(H26M,H26N), C271(H27F,H27G), C276(H27H,
 H27I), C277(H27J,H27K), C279(H27A,H27B), C281(H28A,H28B), C282(H28C,H28D),
 C284(H28H,H28I), C290(H29A,H29B), C291(H29K,H29L), C295(H29F,H29G), C300(H30F,
 H30G), C301(H30J,H30K), C305(H30H,H30I), C308(H30D,H30E), C310(H31J,H31K),
 C311(H31A,H31B), C314(H31L,H31M), C315(H31N,H31O), C316(H31F,H31G), C317(H31H,
 H31I), C318(H31P,H31Q), C320(H32C,H32D), C321(H32E,H32F), C322(H32G,H32H),
 C325(H32M,H32N), C326(H32K,H32L), C327(H32A,H32B), C328(H32I,H32J), C330(H33F,
 H33G), C331(H33H,H33I), C332(H33A,H33B), C334(H33J,H33K), C3(H3A,H3B), C5(H5A,
 H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C10(H10C,H10D),
 C11(H11D,H11E), C12(H12C,H12D), C14(H14C,H14D), C17(H17C,H17D), C18(H18C,H18D),
  C19(H19C,H19D), C19(H19E,H19F), C24(H24F,H24G), C26(H26F,H26G), C28(H28M,
 H28N), C31(H31R,H31S), C32(H32O,H32P), C36(H36A,H36B), C38(H38A,H38B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
  C50(H50A,H50B), C54(H54A,H54B), C55(H55A,H55B), C57(H57A,H57B), C65(H65A,
 H65B), C67(H67A,H67B), C68(H68A,H68B), C84(H84A,H84B), C5AA(H5AA,H5AB),
 C7AA(H7AA,H7AB), C8AA(H8AA,H8AB), C6AA(H6AA,H6AB), C0AA(H0AA,H0AB), C7BA(H7BA,
 H7BB), C9AA(H9AA,H9AB), C0BA(H0BA,H0BB), C8BA(H8BA,H8BB), C124(H12A,H12B),
 C8CA(H8CA,H8CB), C0DA(H0DA,H0DB)
4.c Aromatic/amide H refined with riding coordinates:
 N019(H019), N020(H020), N023(H023), N025(H025), N048(H048), N050(H050),
 N051(H051), N056(H056), N073(H073), N084(H084), C085(H085), N086(H086),
 C087(H087), N090(H090), C094(H094), N102(H102), C103(H103), C104(H104),
 N112(H112), C115(H115), C125(H125), C129(H129), C138(H138), C143(H143),
 C144(H144), C145(H145), C148(H148), C149(H149), C152(H152), C156(H156),
 C157(H157), C158(H158), C174(H174), C175(H175), C176(H176), C178(H178),
 C185(H185), C186(H186), C187(H187), C195(H195), C196(H196), C201(H201),
 C206(H206), C209(H209), C213(H213), C214(H214), C216(H216), C220(H220),
 C221(H221), N225(H225), C230(H230), C232(H232), C236(H236), C237(H237),
 C240(H240), C241(H241), C244(H244), C248(H248), C252(H252), C254(H254),
 C273(H273), C296(H296), C297(H297), C298(H298), C303(H303), C304(H304),
 C313(H313), C319(H319), C329(H329), C13(H13), C30(H30)
4.d Idealised Me refined as rotating group:
 C173(H17E,H17F,H17G), C215(H21J,H21K,H21L), C217(H21E,H21F,H21G), C239(H23E,
 H23F,H23G), C249(H24C,H24D,H24E), C250(H25G,H25H,H25I), C251(H25J,H25K,H25L),
 C257(H25A,H25B,H25C), C260(H26H,H26I,H26J), C264(H26C,H26D,H26E), C285(H28J,
 H28K,H28L), C289(H28E,H28F,H28G), C292(H29H,H29I,H29J), C294(H29C,H29D,H29E),
 C302(H30A,H30B,H30C), C312(H31C,H31D,H31E), C335(H33C,H33D,H33E), C2(H2A,H2B,
 H2C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C20(H20C,H20D,H20E), C25(H25D,H25E,
 H25F), C27(H27C,H27D,H27E), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C51(H51A,
 H51B,H51C), C58(H58A,H58B,H58C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C),
 C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C110(H11A,H11B,H11C), C2BA(H2BA,H2BB,
 H2BC), C3BA(H3BA,H3BB,H3BC), C4AA(H4AA,H4AB,H4AC), C161(H16A,H16B,H16C),
 C1CA(H1CA,H1CB,H1CC), C9BA(H9BA,H9BB,H9BC), C3CA(H3CA,H3CB,H3CC), C56(H56A,
 H56B,H56C), C95(H95A,H95B,H95C), C5BA(H5BA,H5BB,H5BC), C0CA(H0CA,H0CB,H0CC),
 C1BA(H1BA,H1BB,H1BC), C1(H1A,H1B,H1C), C1DA(H1DA,H1DB,H1DC), C2DA(H2DA,H2DB,
 H2DC), C7CA(H7CA,H7CB,H7CC), C3DA(H3DA,H3DB,H3DC)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.79479(11) 0.15312(5) 0.07255(8) 0.1298(6) Uani 1 1 d . . . . .
P002 P 1.19650(12) 0.10872(6) -0.27332(9) 0.1373(7) Uani 1 1 d . . . . .
P003 P 1.22109(12) 0.05614(5) 0.11165(12) 0.1472(8) Uani 1 1 d . . . . .
P004 P 0.80528(12) 0.38717(6) -0.12217(11) 0.1454(7) Uani 1 1 d . . . . .
O005 O 0.97372(13) 0.19077(7) -0.09911(11) 0.0703(7) Uani 1 1 d . . . . .
O006 O 0.95920(15) 0.15548(7) -0.23971(12) 0.0777(9) Uani 1 1 d . . . . .
O007 O 0.73770(14) 0.31993(9) -0.33583(12) 0.0823(8) Uani 1 1 d . . . . .
O008 O 1.09844(15) 0.16529(8) -0.16426(12) 0.0777(8) Uani 1 1 d . . . . .
O009 O 0.75367(14) 0.24933(8) -0.52783(12) 0.0739(8) Uani 1 1 d . . . . .
O010 O 1.10534(13) 0.23074(7) -0.02938(12) 0.0720(8) Uani 1 1 d . . . . .
O011 O 1.35048(15) 0.30036(8) 0.28419(12) 0.0792(9) Uani 1 1 d . . . . .
O012 O 1.14425(17) 0.29906(8) -0.10808(13) 0.0878(10) Uani 1 1 d . . . . .
O013 O 0.73347(15) 0.35321(8) -0.49852(13) 0.0803(8) Uani 1 1 d . . . . .
O014 O 1.09386(15) 0.13909(7) -0.05038(13) 0.0801(8) Uani 1 1 d . . . . .
O015 O 1.12688(14) 0.25526(8) -0.24273(11) 0.0735(8) Uani 1 1 d . . . . .
O016 O 0.94533(16) 0.11541(8) -0.08750(12) 0.0831(9) Uani 1 1 d . . . . .
O017 O 0.99531(15) 0.23295(8) -0.30982(12) 0.0789(8) Uani 1 1 d . . . . .
O018 O 1.33779(14) 0.29198(7) 0.42542(12) 0.0750(8) Uani 1 1 d . . . . .
N019 N 0.74160(15) 0.29925(9) -0.52704(14) 0.0685(8) Uani 1 1 d . . . . .
H019 H 0.737945 0.315169 -0.544728 0.082 Uiso 1 1 calc R U . . .
N020 N 1.14269(17) 0.30529(9) -0.18719(14) 0.0731(9) Uani 1 1 d . . . . .
H020 H 1.139973 0.296161 -0.214579 0.088 Uiso 1 1 calc R U . . .
O021 O 1.37390(15) 0.21862(8) 0.39997(13) 0.0826(9) Uani 1 1 d . . . . .
O022 O 0.89126(17) 0.07432(7) -0.31264(13) 0.0865(10) Uani 1 1 d . . . . .
N023 N 1.11105(15) 0.19355(9) -0.07989(13) 0.0666(8) Uani 1 1 d . . . . .
H023 H 1.111488 0.174561 -0.083010 0.080 Uiso 1 1 calc R U . . .
O024 O 1.00825(13) 0.28529(7) -0.15901(13) 0.0740(7) Uani 1 1 d . . . . .
N025 N 0.95175(16) 0.14511(8) -0.16473(14) 0.0681(8) Uani 1 1 d . . . . .
H025 H 0.955274 0.152416 -0.135751 0.082 Uiso 1 1 calc R U . . .
O026 O 1.36085(16) 0.23916(8) 0.17917(13) 0.0849(9) Uani 1 1 d . . . . .
O027 O 0.83022(16) -0.02012(8) -0.27833(13) 0.0842(9) Uani 1 1 d . . . . .
O028 O 1.13714(17) 0.24323(9) -0.36213(14) 0.0918(10) Uani 1 1 d . . . . .
C029 C 0.74906(18) 0.27349(11) -0.54906(17) 0.0649(9) Uani 1 1 d . . . . .
O030 O 1.16596(19) 0.38797(8) -0.06413(13) 0.0957(12) Uani 1 1 d . . . . .
C031 C 1.34668(19) 0.29486(11) 0.32503(17) 0.0678(9) Uani 1 1 d . . . . .
O032 O 1.00835(15) 0.32148(8) -0.26203(15) 0.0860(9) Uani 1 1 d . . . . .
C033 C 1.13951(19) 0.28821(11) -0.14916(16) 0.0672(9) Uani 1 1 d . . . . .
O034 O 1.29494(16) 0.38575(8) 0.24340(12) 0.0818(9) Uani 1 1 d . . . . .
O035 O 0.89200(19) 0.02575(8) -0.18770(13) 0.0953(11) Uani 1 1 d . . . . .
C036 C 0.99078(18) 0.24361(10) -0.21161(17) 0.0661(9) Uani 1 1 d . . . . .
O037 O 1.14258(15) 0.33023(8) -0.27050(12) 0.0804(8) Uani 1 1 d . . . . .
N038 N 1.35418(16) 0.26732(9) 0.34551(14) 0.0687(8) Uani 1 1 d . . . . .
C039 C 1.10857(19) 0.19498(11) -0.16460(17) 0.0683(9) Uani 1 1 d . . . . .
O040 O 0.79064(17) 0.18881(9) -0.62298(13) 0.0907(10) Uani 1 1 d . . . . .
O041 O 0.77515(17) 0.19649(10) -0.77359(14) 0.0928(9) Uani 1 1 d . . . . .
O042 O 0.72991(15) 0.23401(9) -0.38596(13) 0.0835(9) Uani 1 1 d . . . . .
C043 C 0.99649(18) 0.25594(10) -0.16502(17) 0.0654(9) Uani 1 1 d . . . . .
C044 C 0.97952(17) 0.20839(10) -0.13589(16) 0.0629(8) Uani 1 1 d . . . . .
O045 O 0.73711(15) 0.26344(9) -0.32174(12) 0.0854(9) Uani 1 1 d . . . . .
C046 C 1.10670(18) 0.20385(11) -0.03709(16) 0.0642(9) Uani 1 1 d . . . . .
C047 C 1.12887(18) 0.25584(11) -0.15846(16) 0.0640(9) Uani 1 1 d . . . . .
N048 N 1.37283(16) 0.18997(10) 0.17619(16) 0.0760(9) Uani 1 1 d . . . . .
H048 H 1.377956 0.173729 0.193252 0.091 Uiso 1 1 calc R U . . .
C049 C 0.9614(2) 0.16400(11) -0.19788(17) 0.0686(10) Uani 1 1 d . . . . .
N050 N 0.76695(17) 0.21982(10) -0.69030(15) 0.0778(9) Uani 1 1 d . . . . .
H050 H 0.760342 0.220596 -0.722263 0.093 Uiso 1 1 calc R U . . .
N051 N 0.86984(18) 0.03094(9) -0.28517(15) 0.0748(9) Uani 1 1 d . . . . .
H051 H 0.871095 0.021794 -0.258250 0.090 Uiso 1 1 calc R U . . .
C052 C 1.36259(18) 0.24137(11) 0.32290(17) 0.0677(9) Uani 1 1 d . . . . .
C053 C 0.7570(2) 0.27316(13) -0.69653(18) 0.0779(11) Uani 1 1 d . . . . .
O054 O 0.74211(16) 0.32810(8) -0.60826(13) 0.0854(9) Uani 1 1 d . . . . .
O055 O 0.96334(17) 0.19838(10) 0.02161(13) 0.0922(10) Uani 1 1 d . . . . .
N056 N 0.99635(16) 0.26393(9) -0.24755(15) 0.0722(8) Uani 1 1 d . . . . .
H056 H 0.998897 0.282369 -0.239036 0.087 Uiso 1 1 calc R U . . .
O057 O 0.83882(16) 0.04348(8) -0.47014(13) 0.0839(9) Uani 1 1 d . . . . .
C058 C 1.11492(18) 0.21037(10) -0.11985(16) 0.0642(9) Uani 1 1 d . . . . .
O059 O 1.22136(17) 0.42218(8) 0.09073(13) 0.0880(10) Uani 1 1 d . . . . .
O060 O 1.10318(18) 0.23913(10) 0.11590(14) 0.0952(10) Uani 1 1 d . . . . .
O061 O 1.13154(16) 0.22320(10) 0.19661(14) 0.0927(9) Uani 1 1 d . . . . .
C062 C 1.10403(19) 0.18192(11) 0.00079(17) 0.0682(9) Uani 1 1 d . . . . .
O063 O 0.75839(15) 0.26925(9) -0.74303(13) 0.0869(9) Uani 1 1 d . . . . .
C064 C 1.12257(19) 0.23980(11) -0.20277(17) 0.0674(9) Uani 1 1 d . . . . .
C065 C 0.9065(2) 0.07057(10) -0.22488(18) 0.0712(10) Uani 1 1 d . . . . .
O066 O 0.79258(19) 0.09482(9) -0.60625(14) 0.0951(11) Uani 1 1 d . . . . .
O067 O 1.38249(16) 0.25942(10) 0.04108(14) 0.0946(10) Uani 1 1 d . . . . .
O068 O 1.1683(2) 0.42819(9) -0.19474(14) 0.0995(12) Uani 1 1 d . . . . .
C069 C 0.75287(19) 0.27582(11) -0.59999(17) 0.0682(9) Uani 1 1 d . . . . .
C070 C 0.9367(2) 0.11509(10) -0.17279(17) 0.0689(10) Uani 1 1 d . . . . .
C071 C 1.2868(2) 0.40425(11) 0.27047(18) 0.0753(11) Uani 1 1 d . . . . .
O072 O 1.09785(16) 0.13224(9) 0.12075(14) 0.0932(10) Uani 1 1 d . . . . .
N073 N 0.8052(2) 0.00088(10) -0.51119(16) 0.0841(11) Uani 1 1 d . . . . .
H073 H 0.795635 -0.016811 -0.507235 0.101 Uiso 1 1 calc R U . . .
O074 O 0.7912(2) 0.08945(10) -0.77542(15) 0.1019(12) Uani 1 1 d . . . . .
O075 O 0.78266(17) -0.04023(8) -0.45702(14) 0.0888(10) Uani 1 1 d . . . . .
C076 C 0.73926(18) 0.30268(11) -0.47961(17) 0.0668(9) Uani 1 1 d . . . . .
O077 O 1.36745(16) 0.13658(9) 0.13902(16) 0.0944(9) Uani 1 1 d . . . . .
C078 C 0.8272(2) -0.01367(11) -0.32601(19) 0.0753(11) Uani 1 1 d . . . . .
C079 C 1.36880(19) 0.21275(11) 0.25262(18) 0.0705(9) Uani 1 1 d . . . . .
O080 O 0.98722(18) 0.27200(11) -0.52728(16) 0.1035(11) Uani 1 1 d . . . . .
O081 O 1.16237(18) 0.48767(8) -0.11822(15) 0.0943(10) Uani 1 1 d . . . . .
C082 C 0.97412(19) 0.19542(10) -0.18229(17) 0.0660(9) Uani 1 1 d . . . . .
C083 C 0.9733(2) 0.20541(11) -0.05419(17) 0.0690(10) Uani 1 1 d . . . . .
H08A H 0.945212 0.219878 -0.063153 0.083 Uiso 1 1 calc R U . . .
H08B H 1.006115 0.215655 -0.037069 0.083 Uiso 1 1 calc R U . . .
N084 N 1.2169(2) 0.46880(9) 0.11993(17) 0.0823(11) Uani 1 1 d . . . . .
H084 H 1.210128 0.486975 0.110410 0.099 Uiso 1 1 calc R U . . .
C085 C 0.75957(18) 0.24953(12) -0.62052(17) 0.0677(9) Uani 1 1 d . . . . .
H085 H 0.762343 0.232380 -0.601504 0.081 Uiso 1 1 calc R U . . .
N086 N 0.7896(2) 0.08464(12) -0.68473(17) 0.0949(13) Uani 1 1 d . . . . .
H086 H 0.790446 0.070497 -0.704689 0.114 Uiso 1 1 calc R U . . .
C087 C 0.73924(18) 0.27979(12) -0.44667(16) 0.0671(9) Uani 1 1 d . . . . .
H087 H 0.740318 0.260201 -0.456608 0.081 Uiso 1 1 calc R U . . .
C088 C 1.3282(2) 0.31872(11) 0.40000(18) 0.0739(11) Uani 1 1 d . . . . .
C089 C 1.1500(2) 0.33625(12) -0.18677(17) 0.0729(10) Uani 1 1 d . . . . .
N090 N 1.1790(2) 0.43110(10) -0.09734(17) 0.0847(11) Uani 1 1 d . . . . .
H090 H 1.183554 0.438903 -0.122905 0.102 Uiso 1 1 calc R U . . .
O091 O 1.38326(16) 0.16078(8) 0.26052(15) 0.0876(9) Uani 1 1 d . . . . .
C092 C 0.7361(2) 0.33205(12) -0.46401(18) 0.0720(9) Uani 1 1 d . . . . .
O093 O 1.2655(2) 0.45376(9) 0.32680(16) 0.1181(16) Uani 1 1 d . . . . .
C094 C 1.10979(19) 0.19417(12) 0.04718(17) 0.0703(10) Uani 1 1 d . . . . .
H094 H 1.114890 0.214568 0.051388 0.084 Uiso 1 1 calc R U . . .
C095 C 1.00202(19) 0.28445(12) -0.32416(19) 0.0744(9) Uani 1 1 d . . . . .
C096 C 1.3717(2) 0.21511(11) 0.35193(18) 0.0722(10) Uani 1 1 d . . . . .
C097 C 1.3677(2) 0.21536(12) 0.20053(19) 0.0724(10) Uani 1 1 d . . . . .
O098 O 1.37565(16) 0.23246(11) -0.02530(15) 0.1006(11) Uani 1 1 d . . . . .
C099 C 1.0973(2) 0.15136(11) -0.00503(18) 0.0716(10) Uani 1 1 d . . . . .
C100 C 0.9228(2) 0.10006(10) -0.21866(17) 0.0679(10) Uani 1 1 d . . . . .
C101 C 1.37067(19) 0.18781(12) 0.1271(2) 0.0764(10) Uani 1 1 d . . . . .
N102 N 1.2954(2) 0.39942(10) 0.31971(16) 0.0848(11) Uani 1 1 d . . . . .
H102 H 1.291939 0.414412 0.336898 0.102 Uiso 1 1 calc R U . . .
C103 C 1.3240(2) 0.34700(11) 0.32748(18) 0.0721(10) Uani 1 1 d . . . . .
H103 H 1.327836 0.348186 0.296474 0.086 Uiso 1 1 calc R U . . .
C104 C 1.36187(18) 0.23916(11) 0.27435(17) 0.0671(9) Uani 1 1 d . . . . .
H104 H 1.356424 0.256397 0.255067 0.081 Uiso 1 1 calc R U . . .
O105 O 0.7980(2) -0.04282(9) -0.57503(16) 0.1012(12) Uani 1 1 d . . . . .
C106 C 0.7625(2) 0.24660(12) -0.66765(18) 0.0728(10) Uani 1 1 d . . . . .
N107 N 1.8337(2) 0.11942(11) 0.50032(18) 0.0935(10) Uani 1 1 d . . . . .
C108 C 0.73764(18) 0.28555(12) -0.39900(17) 0.0690(9) Uani 1 1 d . . . . .
O109 O 0.7848(2) 0.02645(10) -0.70820(15) 0.1064(13) Uani 1 1 d . . . . .
O110 O 1.2961(2) 0.39679(9) 0.41193(15) 0.1088(14) Uani 1 1 d . . . . .
C111 C 0.73716(19) 0.31487(12) -0.38419(18) 0.0723(9) Uani 1 1 d . . . . .
N112 N 1.11615(17) 0.19002(11) 0.13561(16) 0.0819(9) Uani 1 1 d . . . . .
H112 H 1.121013 0.177765 0.160112 0.098 Uiso 1 1 calc R U . . .
C113 C 1.3095(2) 0.37199(12) 0.34580(19) 0.0798(12) Uani 1 1 d . . . . .
O114 O 1.00253(18) 0.34926(10) -0.42748(17) 0.1075(12) Uani 1 1 d . . . . .
C115 C 0.8454(2) 0.02332(11) -0.37809(18) 0.0722(11) Uani 1 1 d . . . . .
H115 H 0.858827 0.041748 -0.381640 0.087 Uiso 1 1 calc R U . . .
C116 C 1.2313(2) 0.46373(11) 0.1723(2) 0.0786(11) Uani 1 1 d . . . . .
C117 C 1.3336(2) 0.31954(11) 0.35278(17) 0.0678(9) Uani 1 1 d . . . . .
C118 C 0.9333(2) 0.09942(11) -0.13165(17) 0.0729(11) Uani 1 1 d . . . . .
C119 C 1.10838(19) 0.17779(12) 0.08724(18) 0.0735(10) Uani 1 1 d . . . . .
C120 C 0.9058(2) 0.05517(11) -0.18196(18) 0.0768(12) Uani 1 1 d . . . . .
C121 C 0.8890(2) 0.05873(10) -0.27766(18) 0.0713(10) Uani 1 1 d . . . . .
C122 C 1.1250(2) 0.23886(13) -0.28642(19) 0.0804(12) Uani 1 1 d . . . . .
C123 C 0.7874(2) 0.11540(14) -0.7537(2) 0.0880(13) Uani 1 1 d . . . . .
O124 O 1.18058(19) 0.51165(8) 0.05142(15) 0.0973(10) Uani 1 1 d . . . . .
C125 C 1.2532(2) 0.43784(11) 0.19756(19) 0.0763(11) Uani 1 1 d . . . . .
H125 H 1.260085 0.422374 0.179366 0.092 Uiso 1 1 calc R U . . .
C126 C 1.2653(2) 0.43405(11) 0.24972(19) 0.0758(11) Uani 1 1 d . . . . .
C127 C 0.7909(3) 0.07639(13) -0.6389(2) 0.0869(13) Uani 1 1 d . . . . .
O128 O 0.68624(18) 0.34219(11) -0.27123(15) 0.1032(12) Uani 1 1 d . . . . .
C129 C 0.97990(18) 0.21398(10) -0.21979(17) 0.0662(9) Uani 1 1 d . . . . .
H129 H 0.976206 0.205833 -0.250926 0.079 Uiso 1 1 calc R U . . .
C130 C 1.1691(2) 0.40183(12) -0.09997(19) 0.0817(13) Uani 1 1 d . . . . .
C131 C 0.8004(2) 0.00813(12) -0.5600(2) 0.0818(12) Uani 1 1 d . . . . .
C132 C 0.7485(2) 0.30165(12) -0.62862(18) 0.0739(10) Uani 1 1 d . . . . .
C133 C 1.2206(2) 0.48707(11) 0.2011(2) 0.0838(12) Uani 1 1 d . . . . .
C134 C 1.37684(19) 0.18686(11) 0.28259(19) 0.0714(9) Uani 1 1 d . . . . .
N135 N 0.8137(2) 0.17293(10) -0.32777(15) 0.0825(9) Uani 1 1 d . . . . .
C136 C 0.99814(19) 0.25799(12) -0.29291(18) 0.0717(10) Uani 1 1 d . . . . .
F137 F 0.7834(2) 0.11832(10) 0.06506(16) 0.1356(12) Uani 1 1 d . . . . .
C138 C 0.7512(2) 0.29958(13) -0.67656(19) 0.0800(11) Uani 1 1 d . . . . .
H138 H 0.749009 0.316833 -0.695210 0.096 Uiso 1 1 calc R U . . .
O139 O 1.36865(19) 0.17594(12) -0.01852(16) 0.1116(12) Uani 1 1 d . . . . .
C140 C 0.7812(2) 0.16742(13) -0.70132(18) 0.0784(11) Uani 1 1 d . . . . .
O141 O 1.20058(18) 0.51188(8) 0.17421(16) 0.0954(11) Uani 1 1 d . . . . .
C142 C 1.0826(3) 0.14982(12) -0.21075(19) 0.0829(13) Uani 1 1 d . . . . .
H14A H 1.110384 0.150055 -0.223787 0.099 Uiso 1 1 calc R U . . .
H14B H 1.052011 0.159209 -0.235426 0.099 Uiso 1 1 calc R U . . .
C143 C 1.1127(2) 0.21005(11) -0.20537(18) 0.0711(10) Uani 1 1 d . . . . .
H143 H 1.108622 0.199730 -0.234877 0.085 Uiso 1 1 calc R U . . .
C144 C 0.99168(18) 0.23810(10) -0.12770(18) 0.0666(9) Uani 1 1 d . . . . .
H144 H 0.996772 0.246320 -0.096269 0.080 Uiso 1 1 calc R U . . .
C145 C 1.12549(17) 0.23999(10) -0.11824(16) 0.0629(9) Uani 1 1 d . . . . .
H145 H 1.130746 0.250160 -0.088321 0.075 Uiso 1 1 calc R U . . .
C146 C 1.1627(2) 0.38526(12) -0.14789(19) 0.0789(12) Uani 1 1 d . . . . .
C147 C 1.1165(2) 0.21904(14) 0.1461(2) 0.0835(11) Uani 1 1 d . . . . .
C148 C 1.3725(2) 0.21127(13) 0.09683(19) 0.0784(10) Uani 1 1 d . . . . .
H148 H 1.374391 0.230423 0.109618 0.094 Uiso 1 1 calc R U . . .
C149 C 1.0946(2) 0.13432(13) 0.03486(19) 0.0795(11) Uani 1 1 d . . . . .
H149 H 1.089128 0.113941 0.030604 0.095 Uiso 1 1 calc R U . . .
C150 C 0.8033(2) -0.02233(11) -0.4147(2) 0.0775(11) Uani 1 1 d . . . . .
C151 C 0.8232(2) 0.01810(11) -0.46822(19) 0.0759(11) Uani 1 1 d . . . . .
C152 C 0.7360(2) 0.33821(13) -0.41615(19) 0.0747(10) Uani 1 1 d . . . . .
H152 H 0.735201 0.357741 -0.405823 0.090 Uiso 1 1 calc R U . . .
C153 C 1.1815(3) 0.49093(12) 0.0152(2) 0.0873(13) Uani 1 1 d . . . . .
C154 C 1.1958(2) 0.46155(11) 0.0302(2) 0.0787(11) Uani 1 1 d . . . . .
C155 C 1.37166(19) 0.20773(14) 0.0481(2) 0.0812(10) Uani 1 1 d . . . . .
C156 C 0.9891(3) 0.14684(13) -0.33783(19) 0.0875(11) Uani 1 1 d . . . . .
H156 H 0.983338 0.132639 -0.316787 0.105 Uiso 1 1 calc R U . . .
C157 C 0.7850(3) 0.14361(14) -0.7758(2) 0.0929(14) Uani 1 1 d . . . . .
H157 H 0.786298 0.145130 -0.807859 0.112 Uiso 1 1 calc R U . . .
C158 C 1.7704(3) 0.12460(12) 0.53684(19) 0.0833(11) Uani 1 1 d . . . . .
H158 H 1.755990 0.118063 0.559742 0.100 Uiso 1 1 calc R U . . .
C159 C 1.0999(2) 0.14718(13) 0.08048(19) 0.0788(11) Uani 1 1 d . . . . .
C160 C 1.7044(3) 0.16545(12) 0.51106(18) 0.0856(10) Uani 1 1 d . . . . .
O161 O 1.00714(19) 0.24423(10) -0.45675(16) 0.1034(11) Uani 1 1 d . . . . .
C162 C 0.7807(2) 0.16878(14) -0.75083(19) 0.0832(12) Uani 1 1 d . . . . .
C163 C 1.1827(2) 0.45030(12) -0.0575(2) 0.0787(11) Uani 1 1 d . . . . .
C164 C 0.9192(2) 0.07014(11) -0.13634(19) 0.0786(12) Uani 1 1 d . . . . .
C165 C 1.1486(2) 0.34947(12) -0.23229(18) 0.0761(11) Uani 1 1 d . . . . .
C166 C 1.0058(2) 0.31483(12) -0.3087(2) 0.0794(10) Uani 1 1 d . . . . .
C167 C 0.73442(19) 0.25871(13) -0.36963(18) 0.0729(10) Uani 1 1 d . . . . .
C168 C 0.8479(2) 0.01434(11) -0.33051(19) 0.0730(11) Uani 1 1 d . . . . .
C169 C 1.1364(2) 0.26021(13) -0.32019(19) 0.0824(12) Uani 1 1 d . . . . .
C170 C 1.3681(2) 0.17855(15) 0.0292(2) 0.0908(11) Uani 1 1 d . . . . .
F171 F 0.8332(2) 0.14751(11) 0.12823(16) 0.1382(11) Uani 1 1 d . . . . .
C172 C 0.8230(2) 0.00525(11) -0.42064(19) 0.0743(11) Uani 1 1 d . . . . .
C173 C 1.1430(3) 0.34211(14) -0.31657(19) 0.0887(15) Uani 1 1 d . . . . .
H17E H 1.140674 0.326199 -0.339749 0.133 Uiso 1 1 calc R U . . .
H17F H 1.174889 0.352909 -0.309919 0.133 Uiso 1 1 calc R U . . .
H17G H 1.113781 0.355238 -0.331135 0.133 Uiso 1 1 calc R U . . .
C174 C 1.3156(3) 0.34418(12) 0.4202(2) 0.0868(14) Uani 1 1 d . . . . .
H174 H 1.313626 0.343488 0.452014 0.104 Uiso 1 1 calc R U . . .
C175 C 1.1954(2) 0.44157(12) -0.00764(19) 0.0770(11) Uani 1 1 d . . . . .
H175 H 1.204007 0.421800 0.000982 0.092 Uiso 1 1 calc R U . . .
C176 C 1.2319(3) 0.48374(12) 0.2510(2) 0.0944(15) Uani 1 1 d . . . . .
H176 H 1.224665 0.499171 0.269105 0.113 Uiso 1 1 calc R U . . .
C177 C 1.1724(2) 0.48043(12) -0.0696(2) 0.0844(12) Uani 1 1 d . . . . .
C178 C 1.3782(2) 0.18807(12) 0.3312(2) 0.0756(10) Uani 1 1 d . . . . .
H178 H 1.383352 0.170781 0.350337 0.091 Uiso 1 1 calc R U . . .
C179 C 0.9653(2) 0.18201(13) -0.02021(19) 0.0789(12) Uani 1 1 d . . . . .
H17A H 0.932952 0.171280 -0.037177 0.095 Uiso 1 1 calc R U . . .
H17B H 0.994092 0.167993 -0.009485 0.095 Uiso 1 1 calc R U . . .
C180 C 0.7804(2) 0.19265(13) -0.66844(18) 0.0775(11) Uani 1 1 d . . . . .
C181 C 1.0215(2) 0.29764(12) -0.1101(2) 0.0844(13) Uani 1 1 d . . . . .
H18A H 1.053660 0.288906 -0.086795 0.101 Uiso 1 1 calc R U . . .
H18B H 0.993990 0.293738 -0.097467 0.101 Uiso 1 1 calc R U . . .
C182 C 0.7931(2) 0.04375(13) -0.6271(2) 0.0840(12) Uani 1 1 d . . . . .
C183 C 1.3062(3) 0.37038(12) 0.3939(2) 0.0878(15) Uani 1 1 d . . . . .
O184 O 1.0527(2) 0.10341(10) -0.24788(17) 0.1117(14) Uani 1 1 d . . . . .
C185 C 0.7833(2) 0.13863(13) -0.67999(19) 0.0822(12) Uani 1 1 d . . . . .
H185 H 0.782044 0.137121 -0.647941 0.099 Uiso 1 1 calc R U . . .
C186 C 0.7914(3) -0.00895(14) -0.6431(2) 0.0940(15) Uani 1 1 d . . . . .
H186 H 0.789241 -0.024472 -0.665322 0.113 Uiso 1 1 calc R U . . .
C187 C 1.1570(2) 0.35505(12) -0.14635(18) 0.0772(12) Uani 1 1 d . . . . .
H187 H 1.158026 0.346665 -0.116184 0.093 Uiso 1 1 calc R U . . .
C188 C 1.0008(2) 0.29959(14) -0.4068(2) 0.0831(10) Uani 1 1 d . . . . .
F189 F 0.8409(2) 0.14975(10) 0.05280(16) 0.1358(11) Uani 1 1 d . . . . .
C190 C 0.7897(3) 0.01987(14) -0.6597(2) 0.0899(14) Uani 1 1 d . . . . .
C191 C 1.7501(3) 0.14951(12) 0.50758(19) 0.0854(10) Uani 1 1 d . . . . .
N192 N 1.6211(3) 0.19370(12) 0.52146(18) 0.1035(11) Uani 1 1 d . . . . .
C193 C 1.0702(3) 0.11844(12) -0.2015(2) 0.0897(14) Uani 1 1 d . . . . .
H19A H 1.101146 0.108808 -0.177779 0.108 Uiso 1 1 calc R U . . .
H19B H 1.043354 0.118235 -0.187236 0.108 Uiso 1 1 calc R U . . .
C194 C 0.9975(2) 0.26802(16) -0.4777(2) 0.0911(12) Uani 1 1 d . . . . .
C195 C 0.7977(2) 0.03726(12) -0.5779(2) 0.0811(12) Uani 1 1 d . . . . .
H195 H 0.799068 0.052862 -0.556026 0.097 Uiso 1 1 calc R U . . .
C196 C 1.6653(3) 0.14914(13) 0.5204(2) 0.0909(12) Uani 1 1 d . . . . .
H196 H 1.667430 0.128540 0.522667 0.109 Uiso 1 1 calc R U . . .
F197 F 1.2187(3) 0.07708(12) -0.27721(19) 0.1603(14) Uani 1 1 d . . . . .
F198 F 1.1418(2) 0.10017(12) -0.3144(2) 0.1530(13) Uani 1 1 d . . . . .
C199 C 0.9012(3) 0.16867(12) -0.35228(19) 0.0840(10) Uani 1 1 d . . . . .
C200 C 1.3339(3) 0.29099(14) 0.4741(2) 0.0913(14) Uani 1 1 d . . . . .
H20A H 1.298649 0.295808 0.471135 0.110 Uiso 1 1 calc R U . . .
H20B H 1.357759 0.305188 0.496801 0.110 Uiso 1 1 calc R U . . .
C201 C 1.1722(2) 0.50073(13) -0.0322(2) 0.0883(14) Uani 1 1 d . . . . .
H201 H 1.165692 0.520765 -0.040062 0.106 Uiso 1 1 calc R U . . .
C202 C 1.3769(2) 0.23492(16) 0.0221(2) 0.0866(11) Uani 1 1 d . . . . .
N203 N 1.0448(3) 0.16721(12) -0.3742(2) 0.1051(12) Uani 1 1 d . . . . .
C204 C 1.2122(2) 0.44927(11) 0.0829(2) 0.0791(12) Uani 1 1 d . . . . .
C205 C 0.9513(3) 0.16744(12) -0.36137(19) 0.0857(10) Uani 1 1 d . . . . .
C206 C 1.0061(2) 0.33670(14) -0.3437(2) 0.0878(12) Uani 1 1 d . . . . .
H206 H 1.008277 0.356644 -0.334617 0.105 Uiso 1 1 calc R U . . .
F207 F 0.8076(2) 0.37792(13) -0.0714(2) 0.1563(13) Uani 1 1 d . . . . .
C208 C 0.7964(3) -0.01532(13) -0.5939(2) 0.0894(14) Uani 1 1 d . . . . .
C209 C 1.1534(2) 0.37982(13) -0.23499(19) 0.0843(13) Uani 1 1 d . . . . .
H209 H 1.151552 0.388354 -0.265329 0.101 Uiso 1 1 calc R U . . .
C210 C 1.1609(2) 0.39791(13) -0.19353(19) 0.0847(13) Uani 1 1 d . . . . .
C211 C 0.7238(3) 0.38311(13) -0.4876(2) 0.0968(14) Uani 1 1 d . . . . .
H21A H 0.752084 0.389905 -0.457326 0.116 Uiso 1 1 calc R U . . .
H21B H 0.691616 0.383989 -0.481397 0.116 Uiso 1 1 calc R U . . .
C212 C 0.8176(3) -0.04967(12) -0.2669(2) 0.0927(12) Uani 1 1 d . . . . .
H21C H 0.785128 -0.055942 -0.293247 0.111 Uiso 1 1 calc R U . . .
H21D H 0.812131 -0.049205 -0.235232 0.111 Uiso 1 1 calc R U . . .
C213 C 0.8360(3) 0.19727(13) -0.3378(2) 0.0891(11) Uani 1 1 d . . . . .
H213 H 0.821517 0.215768 -0.336508 0.107 Uiso 1 1 calc R U . . .
C214 C 0.8783(3) 0.19574(13) -0.3496(2) 0.0887(12) Uani 1 1 d . . . . .
H214 H 0.892810 0.213147 -0.356193 0.106 Uiso 1 1 calc R U . . .
C215 C 1.0771(3) 0.10893(12) -0.0607(2) 0.0941(16) Uani 1 1 d . . . . .
H21J H 1.068692 0.104764 -0.095929 0.141 Uiso 1 1 calc R U . . .
H21K H 1.046720 0.105828 -0.052620 0.141 Uiso 1 1 calc R U . . .
H21L H 1.104593 0.095935 -0.040537 0.141 Uiso 1 1 calc R U . . .
C216 C 0.8353(3) 0.14556(12) -0.32928(19) 0.0852(11) Uani 1 1 d . . . . .
H216 H 0.820760 0.128534 -0.321522 0.102 Uiso 1 1 calc R U . . .
C217 C 0.9380(3) 0.10080(13) -0.0459(2) 0.0966(18) Uani 1 1 d . . . . .
H21E H 0.902148 0.094911 -0.055800 0.145 Uiso 1 1 calc R U . . .
H21F H 0.947031 0.114169 -0.017646 0.145 Uiso 1 1 calc R U . . .
H21G H 0.960025 0.083553 -0.036388 0.145 Uiso 1 1 calc R U . . .
C218 C 0.7871(2) 0.11357(14) -0.70382(19) 0.0829(12) Uani 1 1 d . . . . .
C219 C 0.7392(2) 0.34932(14) -0.3181(2) 0.0886(12) Uani 1 1 d . . . . .
H21H H 0.709880 0.360517 -0.341029 0.106 Uiso 1 1 calc R U . . .
H21I H 0.771215 0.358967 -0.316546 0.106 Uiso 1 1 calc R U . . .
C220 C 1.8118(3) 0.10938(13) 0.5323(2) 0.0868(11) Uani 1 1 d . . . . .
H220 H 1.824582 0.092266 0.551160 0.104 Uiso 1 1 calc R U . . .
C221 C 1.00004(19) 0.27804(13) -0.37223(19) 0.0776(10) Uani 1 1 d . . . . .
H221 H 0.998118 0.258222 -0.381971 0.093 Uiso 1 1 calc R U . . .
F222 F 1.2129(2) 0.11984(12) -0.31776(18) 0.1512(12) Uani 1 1 d . . . . .
C223 C 0.7688(2) 0.17526(13) -0.3125(2) 0.0875(11) Uani 1 1 d . . . . .
H22C H 0.760664 0.196059 -0.310410 0.105 Uiso 1 1 calc R U . . .
H22D H 0.777855 0.166614 -0.279085 0.105 Uiso 1 1 calc R U . . .
C224 C 1.3677(2) 0.15864(13) 0.1068(2) 0.0840(10) Uani 1 1 d . . . . .
N225 N 0.9951(2) 0.29454(13) -0.45642(18) 0.0948(11) Uani 1 1 d . . . . .
H225 H 0.989558 0.309870 -0.475749 0.114 Uiso 1 1 calc R U . . .
C226 C 1.2542(3) 0.45756(12) 0.2762(2) 0.0895(14) Uani 1 1 d . . . . .
O227 O 1.0222(2) 0.34457(10) -0.0730(2) 0.1218(14) Uani 1 1 d . . . . .
C228 C 0.7621(3) -0.06896(12) -0.4514(2) 0.0922(13) Uani 1 1 d . . . . .
H22A H 0.732499 -0.066396 -0.441361 0.111 Uiso 1 1 calc R U . . .
H22B H 0.788729 -0.080138 -0.425066 0.111 Uiso 1 1 calc R U . . .
C229 C 1.0033(2) 0.32893(14) -0.3906(2) 0.0876(11) Uani 1 1 d . . . . .
C230 C 1.3646(2) 0.15500(16) 0.0580(2) 0.0928(12) Uani 1 1 d . . . . .
H230 H 1.359972 0.136018 0.044088 0.111 Uiso 1 1 calc R U . . .
C231 C 0.9678(3) 0.18124(18) 0.0645(2) 0.1040(16) Uani 1 1 d . . . . .
H23A H 0.999589 0.169509 0.075534 0.125 Uiso 1 1 calc R U . . .
H23B H 0.938170 0.167957 0.056919 0.125 Uiso 1 1 calc R U . . .
C232 C 0.8782(3) 0.14337(12) -0.34222(18) 0.0844(10) Uani 1 1 d . . . . .
H232 H 0.892017 0.124779 -0.344244 0.101 Uiso 1 1 calc R U . . .
F233 F 1.1741(3) 0.14160(11) -0.26971(19) 0.1509(13) Uani 1 1 d . . . . .
C234 C 0.8590(3) -0.07181(14) -0.2628(3) 0.1013(13) Uani 1 1 d . . . . .
H23C H 0.846100 -0.091569 -0.260407 0.122 Uiso 1 1 calc R U . . .
H23D H 0.866790 -0.071033 -0.293252 0.122 Uiso 1 1 calc R U . . .
C235 C 1.8797(3) 0.10246(14) 0.4984(3) 0.1002(12) Uani 1 1 d . . . . .
H23J H 1.872345 0.081337 0.496979 0.120 Uiso 1 1 calc R U . . .
H23K H 1.885723 0.107877 0.468157 0.120 Uiso 1 1 calc R U . . .
C236 C 1.0355(3) 0.14713(14) -0.3453(2) 0.0938(11) Uani 1 1 d . . . . .
H236 H 1.060738 0.132849 -0.329573 0.113 Uiso 1 1 calc R U . . .
C237 C 1.6984(3) 0.19503(13) 0.5066(2) 0.0927(11) Uani 1 1 d . . . . .
H237 H 1.723183 0.206144 0.499437 0.111 Uiso 1 1 calc R U . . .
C238 C 1.1413(3) 0.26134(18) -0.4013(2) 0.1111(19) Uani 1 1 d . . . . .
H23H H 1.174078 0.272119 -0.389070 0.133 Uiso 1 1 calc R U . . .
H23I H 1.112882 0.275622 -0.412450 0.133 Uiso 1 1 calc R U . . .
C239 C 0.7318(3) 0.35436(14) -0.6388(2) 0.1047(19) Uani 1 1 d . . . . .
H23E H 0.701474 0.351249 -0.669099 0.157 Uiso 1 1 calc R U . . .
H23F H 0.761306 0.358710 -0.647686 0.157 Uiso 1 1 calc R U . . .
H23G H 0.725620 0.370735 -0.620214 0.157 Uiso 1 1 calc R U . . .
C240 C 1.7738(3) 0.15852(14) 0.4745(2) 0.0995(14) Uani 1 1 d . . . . .
H240 H 1.761222 0.175046 0.453889 0.119 Uiso 1 1 calc R U . . .
C241 C 0.8046(2) -0.03145(11) -0.3681(2) 0.0778(11) Uani 1 1 d . . . . .
H241 H 0.790154 -0.049668 -0.365035 0.093 Uiso 1 1 calc R U . . .
O242 O 0.9050(2) -0.06664(11) -0.22053(19) 0.1164(13) Uani 1 1 d . . . . .
O243 O 0.7004(2) -0.07329(10) -0.53712(19) 0.1225(15) Uani 1 1 d . . . . .
C244 C 1.0098(3) 0.18660(14) -0.3976(3) 0.1052(14) Uani 1 1 d . . . . .
H244 H 1.017175 0.200438 -0.418247 0.126 Uiso 1 1 calc R U . . .
F245 F 0.7487(2) 0.15654(12) 0.09286(18) 0.1500(12) Uani 1 1 d . . . . .
F246 F 0.8069(3) 0.18778(11) 0.0804(2) 0.1524(13) Uani 1 1 d . . . . .
C247 C 0.7369(3) 0.34860(17) -0.2664(2) 0.0997(15) Uani 1 1 d . . . . .
H24A H 0.760573 0.333569 -0.245880 0.120 Uiso 1 1 calc R U . . .
H24B H 0.747433 0.367694 -0.249971 0.120 Uiso 1 1 calc R U . . .
C248 C 1.8153(3) 0.14322(14) 0.4722(2) 0.1012(14) Uani 1 1 d . . . . .
H248 H 1.831001 0.149647 0.450316 0.121 Uiso 1 1 calc R U . . .
C249 C 1.0067(3) 0.35188(13) -0.2488(3) 0.0942(15) Uani 1 1 d . . . . .
H24C H 0.977312 0.361418 -0.274045 0.141 Uiso 1 1 calc R U . . .
H24D H 1.038319 0.361593 -0.246895 0.141 Uiso 1 1 calc R U . . .
H24E H 1.003312 0.353111 -0.216544 0.141 Uiso 1 1 calc R U . . .
C250 C 1.3867(3) 0.13369(13) 0.2876(3) 0.0986(17) Uani 1 1 d . . . . .
H25G H 1.398943 0.118145 0.271765 0.148 Uiso 1 1 calc R U . . .
H25H H 1.352788 0.128557 0.287165 0.148 Uiso 1 1 calc R U . . .
H25I H 1.410592 0.136141 0.321912 0.148 Uiso 1 1 calc R U . . .
C251 C 1.1633(3) 0.44134(15) -0.2422(2) 0.112(2) Uani 1 1 d . . . . .
H25J H 1.130447 0.435694 -0.267743 0.169 Uiso 1 1 calc R U . . .
H25K H 1.191287 0.434548 -0.251728 0.169 Uiso 1 1 calc R U . . .
H25L H 1.164889 0.462580 -0.238902 0.169 Uiso 1 1 calc R U . . .
C252 C 0.9611(3) 0.18757(13) -0.3931(2) 0.0997(13) Uani 1 1 d . . . . .
H252 H 0.936021 0.201432 -0.411108 0.120 Uiso 1 1 calc R U . . .
C253 C 1.2992(4) 0.39765(16) 0.4641(2) 0.121(2) Uani 1 1 d . . . . .
H25M H 1.331368 0.388300 0.486170 0.145 Uiso 1 1 calc R U . . .
H25N H 1.270090 0.386816 0.466957 0.145 Uiso 1 1 calc R U . . .
C254 C 1.6242(3) 0.16366(15) 0.5260(2) 0.1046(14) Uani 1 1 d . . . . .
H254 H 1.598703 0.153063 0.532825 0.125 Uiso 1 1 calc R U . . .
C255 C 1.1567(3) 0.51883(13) -0.1301(2) 0.1002(17) Uani 1 1 d . . . . .
H25O H 1.187239 0.529683 -0.108400 0.120 Uiso 1 1 calc R U . . .
H25P H 1.126163 0.526747 -0.125390 0.120 Uiso 1 1 calc R U . . .
F256 F 0.7958(2) 0.35745(11) -0.14356(18) 0.1524(14) Uani 1 1 d . . . . .
C257 C 0.8881(4) 0.01008(14) -0.1463(2) 0.112(2) Uani 1 1 d . . . . .
H25A H 0.879686 -0.010320 -0.155613 0.168 Uiso 1 1 calc R U . . .
H25B H 0.861145 0.018785 -0.137164 0.168 Uiso 1 1 calc R U . . .
H25C H 0.920837 0.011141 -0.118027 0.168 Uiso 1 1 calc R U . . .
O258 O 1.4508(3) 0.15612(18) -0.0514(3) 0.163(2) Uani 1 1 d . . . . .
F259 F 1.1746(3) 0.06973(15) 0.0629(3) 0.1824(18) Uani 1 1 d . . . . .
C260 C 1.3831(3) 0.19298(15) 0.4315(2) 0.107(2) Uani 1 1 d . . . . .
H26H H 1.355711 0.178777 0.416490 0.160 Uiso 1 1 calc R U . . .
H26I H 1.383772 0.198602 0.464250 0.160 Uiso 1 1 calc R U . . .
H26J H 1.416074 0.184304 0.435100 0.160 Uiso 1 1 calc R U . . .
O261 O 1.3428(3) 0.44420(12) 0.4798(2) 0.1429(18) Uani 1 1 d . . . . .
F262 F 1.2397(3) 0.08794(11) 0.1263(2) 0.1637(16) Uani 1 1 d . . . . .
C263 C 0.7457(3) -0.08558(13) -0.4997(3) 0.1037(16) Uani 1 1 d . . . . .
H26A H 0.773956 -0.085501 -0.512056 0.124 Uiso 1 1 calc R U . . .
H26B H 0.738756 -0.106071 -0.493684 0.124 Uiso 1 1 calc R U . . .
C264 C 0.7538(3) 0.29505(16) -0.7736(2) 0.1077(19) Uani 1 1 d . . . . .
H26C H 0.753156 0.289210 -0.806217 0.162 Uiso 1 1 calc R U . . .
H26D H 0.783096 0.307918 -0.757514 0.162 Uiso 1 1 calc R U . . .
H26E H 0.722052 0.305359 -0.777613 0.162 Uiso 1 1 calc R U . . .
F265 F 0.7980(3) 0.39631(14) -0.1800(2) 0.1761(16) Uani 1 1 d . . . . .
F266 F 0.7575(2) 0.15887(12) 0.01695(17) 0.1478(12) Uani 1 1 d . . . . .
C267 C 1.3713(3) 0.1473(2) -0.0395(3) 0.1251(18) Uani 1 1 d . . . . .
H26K H 1.336363 0.139157 -0.055512 0.150 Uiso 1 1 calc R U . . .
H26L H 1.391560 0.133831 -0.012716 0.150 Uiso 1 1 calc R U . . .
C268 C 1.3661(3) 0.10639(15) 0.1218(3) 0.1188(18) Uani 1 1 d . . . . .
H26M H 1.394911 0.102891 0.110939 0.143 Uiso 1 1 calc R U . . .
H26N H 1.333661 0.102765 0.093310 0.143 Uiso 1 1 calc R U . . .
O269 O 1.1461(3) 0.55169(12) -0.1959(2) 0.149(2) Uani 1 1 d . . . . .
O270 O 0.7679(3) 0.40487(11) -0.5361(3) 0.1424(18) Uani 1 1 d . . . . .
C271 C 1.1506(4) 0.52163(16) -0.1854(3) 0.117(2) Uani 1 1 d . . . . .
H27F H 1.180885 0.513486 -0.190337 0.140 Uiso 1 1 calc R U . . .
H27G H 1.119695 0.511132 -0.207282 0.140 Uiso 1 1 calc R U . . .
F272 F 1.1819(3) 0.09877(12) -0.2280(2) 0.1606(13) Uani 1 1 d . . . . .
C273 C 1.6589(3) 0.20899(15) 0.5121(2) 0.1012(12) Uani 1 1 d . . . . .
H273 H 1.656871 0.229583 0.509483 0.121 Uiso 1 1 calc R U . . .
F275 F 0.7481(3) 0.39671(13) -0.1387(2) 0.1653(14) Uani 1 1 d . . . . .
C276 C 1.1386(3) 0.2413(2) -0.4441(3) 0.122(2) Uani 1 1 d . . . . .
H27H H 1.107778 0.228948 -0.452242 0.147 Uiso 1 1 calc R U . . .
H27I H 1.168745 0.228221 -0.432247 0.147 Uiso 1 1 calc R U . . .
C277 C 0.7216(3) 0.15975(17) -0.3490(2) 0.1038(15) Uani 1 1 d . . . . .
H27J H 0.728105 0.138523 -0.347459 0.125 Uiso 1 1 calc R U . . .
H27K H 0.715587 0.166387 -0.383111 0.125 Uiso 1 1 calc R U . . .
C278 C 1.1571(3) 0.25609(17) 0.2675(2) 0.1027(15) Uani 1 1 d . . . . .
C279 C 0.9691(3) 0.2035(2) 0.1051(2) 0.123(2) Uani 1 1 d . . . . .
H27A H 0.994006 0.218951 0.106100 0.147 Uiso 1 1 calc R U . . .
H27B H 0.934980 0.212850 0.094596 0.147 Uiso 1 1 calc R U . . .
C280 C 0.9633(3) 0.2562(2) -0.6098(3) 0.1194(19) Uani 1 1 d . . . . .
C281 C 0.7997(4) 0.09110(18) -0.8219(3) 0.129(2) Uani 1 1 d . . . . .
H28A H 0.830922 0.102578 -0.817313 0.155 Uiso 1 1 calc R U . . .
H28B H 0.770212 0.100512 -0.847972 0.155 Uiso 1 1 calc R U . . .
C282 C 1.0282(4) 0.33055(15) -0.1143(3) 0.118(2) Uani 1 1 d . . . . .
H28C H 1.062623 0.334716 -0.114373 0.142 Uiso 1 1 calc R U . . .
H28D H 1.002312 0.337935 -0.145650 0.142 Uiso 1 1 calc R U . . .
O283 O 1.3068(3) 0.24184(14) 0.4708(2) 0.152(2) Uani 1 1 d . . . . .
C284 C 1.3479(4) 0.25986(15) 0.4941(2) 0.1105(16) Uani 1 1 d . . . . .
H28H H 1.378116 0.253008 0.487595 0.133 Uiso 1 1 calc R U . . .
H28I H 1.356533 0.259573 0.530337 0.133 Uiso 1 1 calc R U . . .
C285 C 1.1779(3) 0.53337(14) 0.1978(3) 0.107(2) Uani 1 1 d . . . . .
H28J H 1.156350 0.546957 0.172589 0.160 Uiso 1 1 calc R U . . .
H28K H 1.205239 0.544159 0.223225 0.160 Uiso 1 1 calc R U . . .
H28L H 1.156958 0.523251 0.213092 0.160 Uiso 1 1 calc R U . . .
F286 F 1.2506(3) 0.11952(15) -0.2339(2) 0.1718(15) Uani 1 1 d . . . . .
F287 F 1.2680(2) 0.04274(10) 0.1585(2) 0.1548(14) Uani 1 1 d . . . . .
O288 O 1.4180(3) 0.08666(12) 0.2017(3) 0.1469(18) Uani 1 1 d . . . . .
C289 C 0.7929(4) -0.06716(15) -0.6082(3) 0.115(2) Uani 1 1 d . . . . .
H28E H 0.759685 -0.066063 -0.635868 0.173 Uiso 1 1 calc R U . . .
H28F H 0.795080 -0.085420 -0.590117 0.173 Uiso 1 1 calc R U . . .
H28G H 0.820399 -0.066457 -0.621035 0.173 Uiso 1 1 calc R U . . .
C290 C 0.8060(3) 0.20287(18) -0.8028(3) 0.1199(18) Uani 1 1 d D . . . .
H29A H 0.791597 0.219366 -0.825728 0.144 Uiso 1 1 calc R U . A 1
H29B H 0.808895 0.185672 -0.822069 0.144 Uiso 1 1 calc R U . A 1
C291 C 0.6739(3) 0.1658(2) -0.3374(3) 0.124(2) Uani 1 1 d . . . . .
H29K H 0.644056 0.156008 -0.362557 0.149 Uiso 1 1 calc R U . . .
H29L H 0.667058 0.186964 -0.339635 0.149 Uiso 1 1 calc R U . . .
C292 C 1.0873(4) 0.10101(17) 0.1150(3) 0.130(3) Uani 1 1 d . . . . .
H29H H 1.054530 0.097722 0.087515 0.195 Uiso 1 1 calc R U . . .
H29I H 1.085529 0.093200 0.145692 0.195 Uiso 1 1 calc R U . . .
H29J H 1.114673 0.091172 0.108037 0.195 Uiso 1 1 calc R U . . .
F293 F 0.8638(3) 0.38030(19) -0.1090(3) 0.1937(17) Uani 1 1 d . . . . .
C294 C 1.0031(4) 0.38021(16) -0.4145(3) 0.125(2) Uani 1 1 d . . . . .
H29C H 1.007871 0.392097 -0.440388 0.187 Uiso 1 1 calc R U . . .
H29D H 1.031293 0.383826 -0.382753 0.187 Uiso 1 1 calc R U . . .
H29E H 0.970567 0.385324 -0.411679 0.187 Uiso 1 1 calc R U . . .
C295 C 0.6816(4) 0.3391(2) -0.2228(3) 0.135(2) Uani 1 1 d . . . . .
H29F H 0.699404 0.321150 -0.206572 0.162 Uiso 1 1 calc R U . . .
H29G H 0.698835 0.355803 -0.201553 0.162 Uiso 1 1 calc R U . . .
C296 C 0.9109(3) 0.2659(3) -0.6370(3) 0.141(3) Uani 1 1 d . . . . .
H296 H 0.886464 0.264630 -0.621843 0.169 Uiso 1 1 calc R U . . .
C297 C 1.1943(3) 0.2611(2) 0.3706(3) 0.123(2) Uani 1 1 d . . . . .
H297 H 1.206890 0.263209 0.405591 0.148 Uiso 1 1 calc R U . . .
C298 C 1.2085(3) 0.2487(2) 0.2958(3) 0.119(2) Uani 1 1 d . . . . .
H298 H 1.230349 0.242186 0.279850 0.142 Uiso 1 1 calc R U . . .
O299 O 1.0910(2) 0.49668(14) 0.0746(3) 0.1438(18) Uani 1 1 d . . . . .
C300 C 1.1367(3) 0.25443(16) 0.2113(2) 0.1002(14) Uani 1 1 d . . . . .
H30F H 1.102948 0.264191 0.197149 0.120 Uiso 1 1 calc R U . . .
H30G H 1.160475 0.264344 0.198631 0.120 Uiso 1 1 calc R U . . .
C301 C 1.0889(4) 0.0926(2) -0.5622(4) 0.136(2) Uani 1 1 d . . . . .
H30J H 1.059784 0.103304 -0.586643 0.164 Uiso 1 1 calc R U . . .
H30K H 1.119757 0.097168 -0.569356 0.164 Uiso 1 1 calc R U . . .
C302 C 0.7790(4) 0.00318(17) -0.7428(3) 0.120(2) Uani 1 1 d . . . . .
H30A H 0.773819 0.011297 -0.775499 0.180 Uiso 1 1 calc R U . . .
H30B H 0.749366 -0.008722 -0.745118 0.180 Uiso 1 1 calc R U . . .
H30C H 0.809905 -0.008925 -0.731457 0.180 Uiso 1 1 calc R U . . .
C303 C 1.2274(3) 0.2511(2) 0.3483(3) 0.127(2) Uani 1 1 d . . . . .
H303 H 1.261668 0.245904 0.367824 0.152 Uiso 1 1 calc R U . . .
C304 C 1.1256(3) 0.2647(2) 0.2926(3) 0.124(2) Uani 1 1 d . . . . .
H304 H 1.090357 0.268291 0.274119 0.149 Uiso 1 1 calc R U . . .
C305 C 1.9275(3) 0.1091(2) 0.5442(3) 0.1237(18) Uani 1 1 d . . . . .
H30H H 1.919762 0.105727 0.574260 0.148 Uiso 1 1 calc R U . . .
H30I H 1.936294 0.129928 0.543664 0.148 Uiso 1 1 calc R U . . .
F306 F 0.8194(3) 0.41896(15) -0.1049(3) 0.1985(18) Uani 1 1 d . . . . .
O307 O 0.7584(4) 0.04442(16) -0.8526(2) 0.163(2) Uani 1 1 d . . . . .
C308 C 0.9402(4) -0.0497(2) -0.2255(4) 0.138(2) Uani 1 1 d . . . . .
H30D H 0.927731 -0.029339 -0.231031 0.165 Uiso 1 1 calc R U . . .
H30E H 0.948078 -0.055926 -0.254397 0.165 Uiso 1 1 calc R U . . .
C309 C 1.0292(5) 0.0253(2) -0.2965(5) 0.170(3) Uani 1 1 d . . . . .
H309 H 1.007433 0.019294 -0.331034 0.204 Uiso 1 1 calc R U . . .
C310 C 1.3700(4) 0.08659(17) 0.1634(4) 0.135(2) Uani 1 1 d . . . . .
H31J H 1.343992 0.092332 0.176954 0.162 Uiso 1 1 calc R U . . .
H31K H 1.361940 0.066529 0.150334 0.162 Uiso 1 1 calc R U . . .
C311 C 0.7197(4) 0.40265(16) -0.5309(3) 0.1231(19) Uani 1 1 d . . . . .
H31A H 0.693869 0.394629 -0.561743 0.148 Uiso 1 1 calc R U . . .
H31B H 0.708150 0.422262 -0.525458 0.148 Uiso 1 1 calc R U . . .
C312 C 0.9868(6) 0.2180(3) 0.1949(4) 0.186(5) Uani 1 1 d . . . . .
H31C H 0.952703 0.225724 0.189160 0.279 Uiso 1 1 calc R U . . .
H31D H 1.008527 0.233578 0.190540 0.279 Uiso 1 1 calc R U . . .
H31E H 1.002097 0.210293 0.228686 0.279 Uiso 1 1 calc R U . . .
C313 C 0.8965(4) 0.2767(3) -0.6843(3) 0.164(4) Uani 1 1 d . . . . .
H313 H 0.862030 0.282576 -0.701338 0.197 Uiso 1 1 calc R U . . .
C314 C 1.0239(5) 0.0584(2) -0.2962(4) 0.166(3) Uani 1 1 d . . . . .
H31L H 0.987121 0.063526 -0.310213 0.200 Uiso 1 1 calc R U . . .
H31M H 1.040100 0.067002 -0.317899 0.200 Uiso 1 1 calc R U . . .
C315 C 1.3510(5) 0.4726(2) 0.5016(4) 0.151(3) Uani 1 1 d . . . . .
H31N H 1.354539 0.471011 0.536682 0.181 Uiso 1 1 calc R U . . .
H31O H 1.320604 0.484850 0.484090 0.181 Uiso 1 1 calc R U . . .
C316 C 0.9792(3) 0.24575(18) -0.5572(3) 0.1103(15) Uani 1 1 d . . . . .
H31F H 0.952073 0.233523 -0.553233 0.132 Uiso 1 1 calc R U . . .
H31G H 1.011133 0.234202 -0.547512 0.132 Uiso 1 1 calc R U . . .
C317 C 0.8061(5) 0.0591(2) -0.8370(3) 0.141(2) Uani 1 1 d . . . . .
H31H H 0.819096 0.059241 -0.864246 0.169 Uiso 1 1 calc R U . . .
H31I H 0.831401 0.048815 -0.808340 0.169 Uiso 1 1 calc R U . . .
C318 C 1.9753(3) 0.0900(2) 0.5475(4) 0.132(2) Uani 1 1 d . . . . .
H31P H 1.981765 0.092979 0.516662 0.159 Uiso 1 1 calc R U . . .
H31Q H 2.005543 0.097431 0.575318 0.159 Uiso 1 1 calc R U . . .
C319 C 0.9966(4) 0.2596(3) -0.6357(3) 0.152(4) Uani 1 1 d . . . . .
H319 H 1.030679 0.252674 -0.620463 0.182 Uiso 1 1 calc R U . . .
C320 C 1.0485(4) 0.07205(15) -0.2439(3) 0.125(2) Uani 1 1 d . . . . .
H32C H 1.027310 0.067567 -0.224308 0.151 Uiso 1 1 calc R U . . .
H32D H 1.082981 0.063617 -0.226418 0.151 Uiso 1 1 calc R U . . .
C321 C 1.1333(4) 0.52893(19) 0.0377(3) 0.1256(18) Uani 1 1 d . . . . .
H32E H 1.137535 0.543427 0.064133 0.151 Uiso 1 1 calc R U . . .
H32F H 1.128425 0.539750 0.006832 0.151 Uiso 1 1 calc R U . . .
C322 C 1.2979(5) 0.42878(18) 0.4794(3) 0.138(2) Uani 1 1 d . . . . .
H32G H 1.266714 0.438389 0.456066 0.166 Uiso 1 1 calc R U . . .
H32H H 1.296561 0.429426 0.512949 0.166 Uiso 1 1 calc R U . . .
F323 F 1.2530(3) 0.05433(16) 0.0801(3) 0.1875(16) Uani 1 1 d . . . . .
F324 F 1.1861(3) 0.04969(16) 0.1378(3) 0.2028(18) Uani 1 1 d . . . . .
C325 C 1.0783(4) 0.0604(2) -0.5695(4) 0.144(2) Uani 1 1 d . . . . .
H32M H 1.049131 0.055331 -0.559984 0.173 Uiso 1 1 calc R U . . .
H32N H 1.108670 0.049446 -0.547579 0.173 Uiso 1 1 calc R U . . .
C326 C 1.5762(4) 0.2097(2) 0.5278(4) 0.142(2) Uani 1 1 d . . . . .
H32K H 1.589563 0.228497 0.544376 0.170 Uiso 1 1 calc R U . . .
H32L H 1.551261 0.214400 0.494240 0.170 Uiso 1 1 calc R U . . .
C327 C 0.6736(4) -0.0937(2) -0.5776(4) 0.150(3) Uani 1 1 d . . . . .
H32A H 0.654760 -0.082227 -0.607732 0.180 Uiso 1 1 calc R U . . .
H32B H 0.699623 -0.105382 -0.584595 0.180 Uiso 1 1 calc R U . . .
C328 C 1.3958(4) 0.1503(2) -0.0769(3) 0.143(2) Uani 1 1 d . . . . .
H32I H 1.390880 0.132111 -0.096456 0.172 Uiso 1 1 calc R U . . .
H32J H 1.379509 0.166415 -0.099949 0.172 Uiso 1 1 calc R U . . .
C329 C 1.1442(4) 0.2680(3) 0.3433(3) 0.149(3) Uani 1 1 d . . . . .
H329 H 1.122682 0.275088 0.359273 0.178 Uiso 1 1 calc R U . . .
C330 C 1.9712(4) 0.0570(2) 0.5549(5) 0.148(3) Uani 1 1 d . . . . .
H33F H 1.943847 0.049033 0.525079 0.178 Uiso 1 1 calc R U . . .
H33G H 1.960672 0.053995 0.583380 0.178 Uiso 1 1 calc R U . . .
C331 C 1.4951(9) 0.2029(11) 0.6176(7) 0.165(9) Uani 0.5 1 d D . P B 1
H33H H 1.522180 0.187890 0.627121 0.198 Uiso 0.5 1 calc R U P B 1
H33I H 1.513336 0.220483 0.635346 0.198 Uiso 0.5 1 calc R U P B 1
C332 C 0.6381(6) -0.1134(3) -0.5692(6) 0.196(3) Uani 1 1 d . . . . .
H33A H 0.656765 -0.125608 -0.539873 0.236 Uiso 1 1 calc R U . . .
H33B H 0.623690 -0.126455 -0.598179 0.236 Uiso 1 1 calc R U . . .
F333 F 1.2038(4) 0.02295(15) 0.0898(3) 0.229(2) Uani 1 1 d . . . . .
C334 C 1.0961(4) 0.16707(19) -0.3812(4) 0.1302(18) Uani 1 1 d . . . . .
H33J H 1.121801 0.155631 -0.354499 0.156 Uiso 1 1 calc R U . . .
H33K H 1.109063 0.187179 -0.380154 0.156 Uiso 1 1 calc R U . . .
C335 C 1.0068(5) 0.0101(2) -0.2643(6) 0.184(4) Uani 1 1 d . . . . .
H33C H 1.029586 0.012301 -0.229512 0.276 Uiso 1 1 calc R U . . .
H33D H 1.002812 -0.010655 -0.272911 0.276 Uiso 1 1 calc R U . . .
H33E H 0.973304 0.018494 -0.269380 0.276 Uiso 1 1 calc R U . . .
C22 C 1.1370(5) 0.2560(3) -0.4928(3) 0.157(3) Uani 1 1 d . . . . .
H22 H 1.104741 0.267644 -0.505941 0.188 Uiso 1 1 calc R U . . .
C2 C 1.0655(4) 0.0509(3) -0.6257(4) 0.151(3) Uani 1 1 d . . . . .
H2A H 1.032446 0.059175 -0.646888 0.227 Uiso 1 1 calc R U . . .
H2B H 1.063814 0.029617 -0.628212 0.227 Uiso 1 1 calc R U . . .
H2C H 1.092310 0.058059 -0.636619 0.227 Uiso 1 1 calc R U . . .
C3 C 1.0971(5) 0.1040(3) -0.5099(4) 0.158(3) Uani 1 1 d . . . . .
H3A H 1.123417 0.091984 -0.484842 0.189 Uiso 1 1 calc R U . . .
H3B H 1.064811 0.102103 -0.504110 0.189 Uiso 1 1 calc R U . . .
C4 C 0.9823(6) 0.1925(2) 0.1561(3) 0.176(5) Uani 1 1 d . . . . .
H4 H 1.019862 0.190186 0.164109 0.211 Uiso 1 1 calc R U . . .
C5 C 1.0905(4) 0.5131(2) 0.0306(5) 0.156(3) Uani 1 1 d . . . . .
H5A H 1.085495 0.499226 0.003226 0.187 Uiso 1 1 calc R U . . .
H5B H 1.060740 0.526489 0.020012 0.187 Uiso 1 1 calc R U . . .
C6 C 1.1332(4) 0.2325(3) -0.5322(3) 0.159(3) Uani 1 1 d . . . . .
H6A H 1.129393 0.241937 -0.563538 0.238 Uiso 1 1 calc R U . . .
H6B H 1.103400 0.220070 -0.537120 0.238 Uiso 1 1 calc R U . . .
H6C H 1.164308 0.220592 -0.520734 0.238 Uiso 1 1 calc R U . . .
C7 C 1.0279(5) 0.37645(19) -0.0762(5) 0.173(4) Uani 1 1 d . . . . .
H7A H 1.064174 0.381054 -0.069705 0.208 Uiso 1 1 calc R U . . .
H7B H 1.007066 0.383070 -0.110203 0.208 Uiso 1 1 calc R U . . .
C8 C 1.0852(5) 0.1519(3) -0.4366(5) 0.175(4) Uani 1 1 d . . . . .
H8A H 1.071037 0.132103 -0.437404 0.210 Uiso 1 1 calc R U . . .
H8B H 1.059491 0.163593 -0.462784 0.210 Uiso 1 1 calc R U . . .
C9 C 1.5494(6) 0.1969(2) 0.5534(6) 0.189(4) Uani 1 1 d . . . . .
H9A H 1.575253 0.191721 0.586408 0.227 Uiso 1 1 calc R U . . .
H9B H 1.536461 0.178197 0.536315 0.227 Uiso 1 1 calc R U . . .
C10 C 0.6299(5) 0.3379(3) -0.2263(4) 0.163(3) Uani 1 1 d D . . . .
H10A H 0.618797 0.319819 -0.245851 0.195 Uiso 0.5 1 calc R U P C 1
H10B H 0.615058 0.353662 -0.250765 0.195 Uiso 0.5 1 calc R U P C 1
H10C H 0.612409 0.320624 -0.245480 0.195 Uiso 0.5 1 calc R U P D 2
H10D H 0.611047 0.355587 -0.242845 0.195 Uiso 0.5 1 calc R U P D 2
C11 C 1.3966(5) 0.4869(2) 0.4994(4) 0.164(3) Uani 1 1 d . . . . .
H11D H 1.392792 0.487825 0.464178 0.197 Uiso 1 1 calc R U . . .
H11E H 1.426512 0.474256 0.516786 0.197 Uiso 1 1 calc R U . . .
C12 C 0.6800(5) 0.1549(4) -0.2853(5) 0.214(7) Uani 1 1 d . . . . .
H12C H 0.694132 0.134909 -0.281087 0.257 Uiso 1 1 calc R U . . .
H12D H 0.705566 0.167374 -0.260416 0.257 Uiso 1 1 calc R U . . .
C13 C 0.9310(4) 0.2794(3) -0.7079(4) 0.165(4) Uani 1 1 d . . . . .
H13 H 0.920323 0.286016 -0.741128 0.198 Uiso 1 1 calc R U . . .
C14 C 1.1148(7) 0.1370(3) -0.5029(5) 0.203(5) Uani 1 1 d . . . . .
H14C H 1.086700 0.149049 -0.525878 0.243 Uiso 1 1 calc R U . . .
H14D H 1.144560 0.139095 -0.512870 0.243 Uiso 1 1 calc R U . . .
C15 C 1.2381(7) 0.4712(3) 0.3507(4) 0.214(6) Uani 1 1 d . . . . .
H15A H 1.201198 0.468091 0.333907 0.320 Uiso 1 1 calc R U . . .
H15B H 1.245933 0.491865 0.348793 0.320 Uiso 1 1 calc R U . . .
H15C H 1.248791 0.465463 0.385605 0.320 Uiso 1 1 calc R U . . .
C16 C 1.4092(6) 0.5181(2) 0.5217(5) 0.179(3) Uani 1 1 d . . . . .
H16 H 1.376618 0.529569 0.509298 0.214 Uiso 1 1 calc R U . . .
C17 C 0.9915(4) -0.0516(2) -0.1754(4) 0.154(2) Uani 1 1 d . . . . .
H17C H 1.014709 -0.035532 -0.175788 0.185 Uiso 1 1 calc R U . . .
H17D H 0.981675 -0.048517 -0.146421 0.185 Uiso 1 1 calc R U . . .
C18 C 2.0217(4) 0.0392(3) 0.5644(5) 0.172(4) Uani 1 1 d . . . . .
H18C H 2.033498 0.043479 0.537042 0.207 Uiso 1 1 calc R U . . .
H18D H 2.048336 0.046463 0.595407 0.207 Uiso 1 1 calc R U . . .
C19 C 1.5016(4) 0.2114(3) 0.5640(4) 0.161(3) Uani 1 1 d D . . . .
H19C H 1.469546 0.205795 0.536433 0.193 Uiso 0.5 1 calc R U P B 1
H19D H 1.504719 0.232823 0.562702 0.193 Uiso 0.5 1 calc R U P B 1
H19E H 1.505042 0.232830 0.563382 0.193 Uiso 0.5 1 calc R U P B 2
H19F H 1.469549 0.206091 0.536179 0.193 Uiso 0.5 1 calc R U P B 2
C20 C 1.1787(6) 0.2758(3) -0.4868(5) 0.191(4) Uani 1 1 d . . . . .
H20C H 1.202544 0.266781 -0.499982 0.287 Uiso 1 1 calc R U . . .
H20D H 1.196764 0.280128 -0.451557 0.287 Uiso 1 1 calc R U . . .
H20E H 1.165188 0.293830 -0.504916 0.287 Uiso 1 1 calc R U . . .
C21 C 1.0200(4) -0.0796(3) -0.1685(5) 0.160(3) Uani 1 1 d . . . . .
H21 H 0.995473 -0.095806 -0.171112 0.193 Uiso 1 1 calc R U . . .
C24 C 1.5329(6) 0.1578(4) -0.0565(6) 0.210(4) Uani 1 1 d . . . . .
H24F H 1.541243 0.176957 -0.039721 0.252 Uiso 1 1 calc R U . . .
H24G H 1.549535 0.157424 -0.080989 0.252 Uiso 1 1 calc R U . . .
C25 C 1.0644(6) -0.0808(4) -0.1141(6) 0.224(6) Uani 1 1 d . . . . .
H25D H 1.093061 -0.068495 -0.113214 0.337 Uiso 1 1 calc R U . . .
H25E H 1.076233 -0.100936 -0.106232 0.337 Uiso 1 1 calc R U . . .
H25F H 1.050864 -0.073798 -0.089600 0.337 Uiso 1 1 calc R U . . .
C26 C 1.0125(7) 0.3917(2) -0.0420(6) 0.209(4) Uani 1 1 d . . . . .
H26F H 1.039418 0.390080 -0.008322 0.251 Uiso 1 1 calc R U . . .
H26G H 0.980699 0.382939 -0.041190 0.251 Uiso 1 1 calc R U . . .
C27 C 0.9568(5) 0.4355(3) -0.1079(7) 0.215(4) Uani 1 1 d . . . . .
H27C H 0.963655 0.428235 -0.136467 0.323 Uiso 1 1 calc R U . . .
H27D H 0.953586 0.456758 -0.109902 0.323 Uiso 1 1 calc R U . . .
H27E H 0.924812 0.427009 -0.108127 0.323 Uiso 1 1 calc R U . . .
C28 C 2.0182(4) 0.0062(3) 0.5685(6) 0.170(4) Uani 1 1 d . . . . .
H28M H 1.991593 -0.001118 0.537553 0.204 Uiso 1 1 calc R U . . .
H28N H 2.006657 0.001858 0.595999 0.204 Uiso 1 1 calc R U . . .
C30 C 0.9826(4) 0.2719(3) -0.6804(4) 0.176(5) Uani 1 1 d . . . . .
H30 H 1.007829 0.275697 -0.693942 0.212 Uiso 1 1 calc R U . . .
C31 C 0.6329(7) 0.1544(5) -0.2739(6) 0.249(8) Uani 1 1 d D . . . .
H31R H 0.607071 0.141474 -0.297531 0.299 Uiso 1 1 calc R U . . .
H31S H 0.618192 0.174272 -0.277379 0.299 Uiso 1 1 calc R U . . .
C32 C 1.1304(6) 0.1501(3) -0.4467(5) 0.191(4) Uani 1 1 d . . . . .
H32O H 1.155562 0.137117 -0.422412 0.229 Uiso 1 1 calc R U . . .
H32P H 1.146035 0.169603 -0.444456 0.229 Uiso 1 1 calc R U . . .
C35 C 0.9232(7) 0.1442(7) -0.6504(11) 0.210(6) Uani 0.5 1 d . . P E 1
H35 H 0.886418 0.149783 -0.667935 0.252 Uiso 0.5 1 calc R U P E 1
C36 C 1.0504(6) 0.4793(4) 0.0712(7) 0.240(5) Uani 1 1 d D . . . .
H36A H 1.049057 0.462674 0.049129 0.288 Uiso 1 1 calc R U . . .
H36B H 1.018374 0.490565 0.055938 0.288 Uiso 1 1 calc R U . . .
C37 C 1.0967(6) 0.4463(5) 0.1379(8) 0.267(6) Uani 1 1 d D . . . .
H37 H 1.127022 0.458407 0.140297 0.321 Uiso 1 1 calc R U . . .
C38 C 1.4788(5) 0.1581(3) -0.0847(5) 0.176(3) Uani 1 1 d . . . . .
H38A H 1.469455 0.141544 -0.108115 0.211 Uiso 1 1 calc R U . . .
H38B H 1.469305 0.176356 -0.104212 0.211 Uiso 1 1 calc R U . . .
C39 C 1.0430(6) -0.0846(3) -0.2073(6) 0.201(4) Uani 1 1 d . . . . .
H39A H 1.015595 -0.088274 -0.239471 0.302 Uiso 1 1 calc R U . . .
H39B H 1.066098 -0.101358 -0.197811 0.302 Uiso 1 1 calc R U . . .
H39C H 1.062275 -0.067236 -0.209653 0.302 Uiso 1 1 calc R U . . .
C40 C 0.9741(14) 0.1663(4) 0.1674(6) 0.369(16) Uani 1 1 d . . . . .
H40A H 1.005754 0.158349 0.191865 0.553 Uiso 1 1 calc R U . . .
H40B H 0.962923 0.154201 0.137506 0.553 Uiso 1 1 calc R U . . .
H40C H 0.947450 0.166596 0.181354 0.553 Uiso 1 1 calc R U . . .
C41 C 0.8609(6) 0.2113(5) -0.7601(6) 0.137(4) Uani 0.5 1 d D . P E 1
H41A H 0.883416 0.218871 -0.776501 0.165 Uiso 0.5 1 calc R U P E 1
H41B H 0.855375 0.227273 -0.739834 0.165 Uiso 0.5 1 calc R U P E 1
C42 C 1.1444(7) 0.5579(2) -0.2450(5) 0.214(6) Uani 1 1 d D . . . .
H42A H 1.113853 0.548510 -0.269934 0.256 Uiso 1 1 calc R U . . .
H42B H 1.175193 0.549785 -0.248960 0.256 Uiso 1 1 calc R U . . .
C43 C 1.2953(6) 0.2200(3) 0.4979(5) 0.188(4) Uani 1 1 d D . . . .
H43A H 1.283023 0.228875 0.522367 0.226 Uiso 1 1 calc R U . . .
H43B H 1.326748 0.208798 0.516266 0.226 Uiso 1 1 calc R U . . .
C44 C 0.6695(7) 0.0373(4) -0.9107(5) 0.221(4) Uani 1 1 d . . . . .
H44A H 0.645742 0.040578 -0.945399 0.266 Uiso 1 1 calc R U . . .
H44B H 0.674099 0.016064 -0.905621 0.266 Uiso 1 1 calc R U . . .
C45 C 0.7248(6) 0.0518(4) -0.9035(4) 0.207(4) Uani 1 1 d . . . . .
H45A H 0.738261 0.043643 -0.927628 0.248 Uiso 1 1 calc R U . . .
H45B H 0.721718 0.073206 -0.907901 0.248 Uiso 1 1 calc R U . . .
O49 O 0.8853(6) 0.1901(4) -0.7300(8) 0.211(7) Uani 0.5 1 d . . P E 1
C50 C 0.6465(8) 0.1432(5) -0.2193(7) 0.291(10) Uani 1 1 d D . . . .
H50A H 0.615056 0.148261 -0.213516 0.349 Uiso 1 1 calc R U . . .
H50B H 0.644446 0.121822 -0.224276 0.349 Uiso 1 1 calc R U . . .
C51 C 1.4302(8) 0.5188(3) 0.5803(6) 0.250(6) Uani 1 1 d . . . . .
H51A H 1.411011 0.504811 0.592141 0.375 Uiso 1 1 calc R U . . .
H51B H 1.425935 0.538370 0.591527 0.375 Uiso 1 1 calc R U . . .
H51C H 1.466523 0.513550 0.593638 0.375 Uiso 1 1 calc R U . . .
C52 C 0.5924(9) 0.3383(4) -0.1999(8) 0.172(5) Uani 0.5 1 d D . P F 1
C53 C 1.5602(7) 0.1353(5) -0.0176(8) 0.231(5) Uani 1 1 d . . . . .
H53 H 1.543096 0.133807 0.006832 0.277 Uiso 1 1 calc R U . . .
C54 C 1.0533(5) 0.4675(4) 0.1218(7) 0.255(5) Uani 1 1 d D . . . .
H54A H 1.059801 0.483568 0.146104 0.305 Uiso 1 1 calc R U . . .
H54B H 1.020885 0.457788 0.118481 0.305 Uiso 1 1 calc R U . . .
C55 C 1.4244(7) 0.0635(3) 0.2350(6) 0.223(5) Uani 1 1 d . . . . .
H55A H 1.400041 0.065828 0.251859 0.267 Uiso 1 1 calc R U . . .
H55B H 1.416131 0.044994 0.216093 0.267 Uiso 1 1 calc R U . . .
C57 C 0.7789(8) 0.4296(3) -0.5570(10) 0.290(8) Uani 1 1 d . . . . .
H57A H 0.780079 0.446335 -0.535170 0.348 Uiso 1 1 calc R U . . .
H57B H 0.750610 0.433089 -0.589208 0.348 Uiso 1 1 calc R U . . .
C58 C 0.9313(9) 0.1356(8) -0.6005(12) 0.226(7) Uani 0.5 1 d . . P E 1
H58A H 0.926136 0.114588 -0.599505 0.340 Uiso 0.5 1 calc R U P E 1
H58B H 0.906887 0.145852 -0.589531 0.340 Uiso 0.5 1 calc R U P E 1
H58C H 0.966264 0.140594 -0.578577 0.340 Uiso 0.5 1 calc R U P E 1
C61 C 1.1070(8) 0.4381(6) 0.1914(8) 0.309(7) Uani 1 1 d D . . . .
H61A H 1.083821 0.448967 0.203096 0.464 Uiso 1 1 calc R U . . .
H61B H 1.142522 0.442823 0.212104 0.464 Uiso 1 1 calc R U . . .
H61C H 1.101295 0.417172 0.193412 0.464 Uiso 1 1 calc R U . . .
C62 C 0.6456(7) 0.0488(4) -0.8771(6) 0.221(5) Uani 1 1 d . . . . .
H62 H 0.668159 0.042889 -0.842726 0.266 Uiso 1 1 calc R U . . .
C63 C 0.6412(8) 0.0815(4) -0.8769(7) 0.242(6) Uani 1 1 d . . . . .
H63A H 0.675484 0.090153 -0.864733 0.363 Uiso 1 1 calc R U . . .
H63B H 0.623320 0.087237 -0.855265 0.363 Uiso 1 1 calc R U . . .
H63C H 0.621895 0.088378 -0.910734 0.363 Uiso 1 1 calc R U . . .
C65 C 1.2531(7) 0.1988(3) 0.4631(7) 0.245(6) Uani 1 1 d D . . . .
H65A H 1.219437 0.208667 0.452480 0.295 Uiso 1 1 calc R U . . .
H65B H 1.260481 0.194859 0.433004 0.295 Uiso 1 1 calc R U . . .
C67 C 0.9331(7) 0.1867(5) -0.7029(7) 0.142(5) Uani 0.5 1 d . . P E 1
H67A H 0.946175 0.206037 -0.688989 0.171 Uiso 0.5 1 calc R U P E 1
H67B H 0.950393 0.181593 -0.725779 0.171 Uiso 0.5 1 calc R U P E 1
C68 C 1.1420(8) 0.5910(3) -0.2537(6) 0.268(7) Uani 1 1 d D . . . .
H68A H 1.142539 0.594863 -0.286941 0.322 Uiso 1 1 calc R U . . .
H68B H 1.172975 0.599981 -0.228878 0.322 Uiso 1 1 calc R U . . .
C71 C 1.0024(5) 0.4267(2) -0.0583(7) 0.214(4) Uani 1 1 d . . . . .
H71 H 0.997032 0.437189 -0.030534 0.257 Uiso 1 1 calc R U . . .
C84 C 1.2495(8) 0.1697(3) 0.4875(6) 0.227(6) Uani 1 1 d D . . . .
H84A H 1.277297 0.156250 0.488395 0.273 Uiso 1 1 calc R U . . .
H84B H 1.215999 0.160151 0.470218 0.273 Uiso 1 1 calc R U . . .
C89 C 0.5970(9) 0.0356(5) -0.8872(9) 0.291(8) Uani 1 1 d . . . . .
H89A H 0.573580 0.041101 -0.920536 0.436 Uiso 1 1 calc R U . . .
H89B H 0.583156 0.042295 -0.862764 0.436 Uiso 1 1 calc R U . . .
H89C H 0.600915 0.014419 -0.885151 0.436 Uiso 1 1 calc R U . . .
C91 C 1.0516(6) 0.4408(3) -0.0645(9) 0.273(7) Uani 1 1 d . . . . .
H91A H 1.082693 0.431636 -0.041133 0.409 Uiso 1 1 calc R U . . .
H91B H 1.052565 0.461757 -0.057606 0.409 Uiso 1 1 calc R U . . .
H91C H 1.049716 0.437785 -0.098454 0.409 Uiso 1 1 calc R U . . .
C5AA C 0.6869(10) 0.1456(10) -0.1675(9) 0.56(2) Uani 1 1 d D . . . .
H5AA H 0.691494 0.166366 -0.157515 0.677 Uiso 1 1 calc R U . . .
H5AB H 0.719971 0.138346 -0.167544 0.677 Uiso 1 1 calc R U . . .
C110 C 0.9337(10) 0.1169(8) -0.6734(13) 0.236(7) Uani 0.5 1 d . . P E 1
H11A H 0.930772 0.100000 -0.654080 0.355 Uiso 0.5 1 calc R U P E 1
H11B H 0.968414 0.117734 -0.673514 0.355 Uiso 0.5 1 calc R U P E 1
H11C H 0.908890 0.115143 -0.707506 0.355 Uiso 0.5 1 calc R U P E 1
C7AA C 1.4382(9) 0.2070(5) 0.6088(8) 0.170(5) Uani 0.5 1 d D . P B 2
H7AA H 1.429816 0.227925 0.603423 0.204 Uiso 0.5 1 calc R U P B 2
H7AB H 1.416287 0.196493 0.578537 0.204 Uiso 0.5 1 calc R U P B 2
C3AA C 0.5933(6) -0.0973(4) -0.5604(6) 0.224(4) Uani 1 1 d D . . . .
H3AA H 0.604610 -0.078625 -0.541896 0.269 Uiso 1 1 calc R U . . .
C4BA C 0.8307(8) 0.4285(5) -0.5657(11) 0.289(7) Uani 1 1 d D . . . .
C8AA C 1.4240(10) 0.1964(5) 0.6527(8) 0.176(5) Uani 0.5 1 d D . P B 2
H8AA H 1.440605 0.210091 0.680476 0.211 Uiso 0.5 1 calc R U P B 2
H8AB H 1.440967 0.177362 0.663185 0.211 Uiso 0.5 1 calc R U P B 2
C2BA C 1.0983(9) 0.4204(6) 0.1036(9) 0.342(11) Uani 1 1 d D . . . .
H2BA H 1.075972 0.404756 0.106279 0.512 Uiso 1 1 calc R U . . .
H2BB H 1.133500 0.413199 0.113835 0.512 Uiso 1 1 calc R U . . .
H2BC H 1.086571 0.427166 0.069131 0.512 Uiso 1 1 calc R U . . .
C3BA C 0.5996(12) 0.3659(5) -0.1714(9) 0.186(7) Uani 0.5 1 d D . P F 1
H3BA H 0.623236 0.378608 -0.179605 0.279 Uiso 0.5 1 calc R U P F 1
H3BB H 0.613881 0.361597 -0.135764 0.279 Uiso 0.5 1 calc R U P F 1
H3BC H 0.566562 0.375710 -0.179877 0.279 Uiso 0.5 1 calc R U P F 1
C6AA C 1.4952(12) 0.2027(10) 0.6153(10) 0.181(9) Uani 0.5 1 d D . P B 2
H6AA H 1.505309 0.182114 0.623681 0.217 Uiso 0.5 1 calc R U P B 2
H6AB H 1.517523 0.215085 0.642697 0.217 Uiso 0.5 1 calc R U P B 2
C4AA C 0.5661(8) -0.0924(5) -0.6198(6) 0.285(8) Uani 1 1 d D . . . .
H4AA H 0.589667 -0.082183 -0.631839 0.427 Uiso 1 1 calc R U . . .
H4AB H 0.534977 -0.080728 -0.627085 0.427 Uiso 1 1 calc R U . . .
H4AC H 0.557032 -0.111293 -0.636455 0.427 Uiso 1 1 calc R U . . .
C0AA C 1.4740(10) 0.0618(4) 0.2706(9) 0.294(9) Uani 1 1 d D . . . .
H0AA H 1.475829 0.047193 0.296261 0.352 Uiso 1 1 calc R U . . .
H0AB H 1.485029 0.080872 0.286842 0.352 Uiso 1 1 calc R U . . .
C161 C 0.5692(7) -0.1191(5) -0.5328(6) 0.266(6) Uani 1 1 d D . . . .
H16A H 0.571135 -0.139062 -0.544043 0.399 Uiso 1 1 calc R U . . .
H16B H 0.533288 -0.113962 -0.540534 0.399 Uiso 1 1 calc R U . . .
H16C H 0.588199 -0.117872 -0.496964 0.399 Uiso 1 1 calc R U . . .
C2AA C 1.0585(11) 0.5877(16) -0.297(2) 0.72(4) Uani 1 1 d D . . . .
C7BA C 0.9529(9) 0.1647(8) -0.6590(12) 0.228(7) Uani 0.5 1 d . . P E 1
H7BA H 0.982189 0.154359 -0.662505 0.273 Uiso 0.5 1 calc R U P E 1
H7BB H 0.967160 0.176503 -0.628363 0.273 Uiso 0.5 1 calc R U P E 1
C9AA C 1.3609(11) 0.1922(7) 0.6485(10) 0.193(8) Uani 0.5 1 d . . P B 2
H9AA H 1.347845 0.172886 0.634321 0.232 Uiso 0.5 1 calc R U P B 2
H9AB H 1.359532 0.193435 0.681911 0.232 Uiso 0.5 1 calc R U P B 2
C0BA C 1.4983(10) 0.1758(6) 0.7079(10) 0.189(7) Uani 0.5 1 d D . P B 1
H0BA H 1.463860 0.169088 0.704730 0.227 Uiso 0.5 1 calc R U P B 1
H0BB H 1.503069 0.193691 0.728200 0.227 Uiso 0.5 1 calc R U P B 1
C8BA C 2.0688(4) -0.0109(3) 0.5778(7) 0.217(6) Uani 1 1 d . . . . .
H8BA H 2.079237 -0.007972 0.549164 0.260 Uiso 1 1 calc R U . . .
H8BB H 2.096246 -0.002984 0.607588 0.260 Uiso 1 1 calc R U . . .
C1CA C 1.4487(6) 0.5337(3) 0.5018(7) 0.220(5) Uani 1 1 d . . . . .
H1CA H 1.476139 0.520132 0.503735 0.329 Uiso 1 1 calc R U . . .
H1CB H 1.463409 0.550887 0.522233 0.329 Uiso 1 1 calc R U . . .
H1CC H 1.430666 0.539769 0.467278 0.329 Uiso 1 1 calc R U . . .
C9BA C 2.0635(5) -0.0438(3) 0.5850(7) 0.217(6) Uani 1 1 d . . . . .
H9BA H 2.061032 -0.047213 0.617313 0.326 Uiso 1 1 calc R U . . .
H9BB H 2.093563 -0.054011 0.583811 0.326 Uiso 1 1 calc R U . . .
H9BC H 2.032602 -0.051164 0.558652 0.326 Uiso 1 1 calc R U . . .
C3CA C 1.0847(7) 0.0151(3) -0.2893(8) 0.243(7) Uani 1 1 d . . . . .
H3CA H 1.098068 0.027516 -0.309127 0.365 Uiso 1 1 calc R U . . .
H3CB H 1.083729 -0.005119 -0.300103 0.365 Uiso 1 1 calc R U . . .
H3CC H 1.106996 0.016708 -0.254216 0.365 Uiso 1 1 calc R U . . .
C5CA C 1.2559(12) 0.1801(5) 0.5416(8) 0.317(12) Uani 1 1 d D . . . .
C56 C 1.6161(9) 0.1416(6) 0.0095(11) 0.339(12) Uani 1 1 d . . . . .
H56A H 1.625576 0.158941 -0.004606 0.509 Uiso 1 1 calc R U . . .
H56B H 1.636397 0.124942 0.006223 0.509 Uiso 1 1 calc R U . . .
H56C H 1.622902 0.144917 0.044700 0.509 Uiso 1 1 calc R U . . .
C95 C 1.5486(13) 0.1073(6) -0.0502(10) 0.353(13) Uani 1 1 d . . . . .
H95A H 1.513073 0.107886 -0.073930 0.529 Uiso 1 1 calc R U . . .
H95B H 1.553620 0.090129 -0.028954 0.529 Uiso 1 1 calc R U . . .
H95C H 1.571736 0.106357 -0.068218 0.529 Uiso 1 1 calc R U . . .
C2CA C 1.0928(11) 0.6059(4) -0.2499(10) 0.312(9) Uani 1 1 d D . . . .
C124 C 0.856(3) 0.4425(14) -0.5119(16) 0.395(19) Uani 0.5 1 d D . P G 1
H12A H 0.858480 0.423653 -0.494551 0.474 Uiso 0.5 1 calc R U P G 1
H12B H 0.890402 0.444343 -0.513786 0.474 Uiso 0.5 1 calc R U P G 1
C4CA C 1.5093(10) 0.0522(9) 0.2413(12) 0.402(18) Uani 1 1 d D . . . .
C5BA C 0.6721(10) 0.1276(11) -0.1279(10) 0.58(3) Uani 1 1 d D . . . .
H5BA H 0.665434 0.107302 -0.138709 0.870 Uiso 1 1 calc R U . . .
H5BB H 0.641248 0.136029 -0.125265 0.870 Uiso 1 1 calc R U . . .
H5BC H 0.700333 0.128450 -0.095550 0.870 Uiso 1 1 calc R U . . .
C0CA C 0.6174(14) 0.3135(6) -0.1650(10) 0.184(8) Uani 0.5 1 d D . P F 1
H0CA H 0.620610 0.296580 -0.184118 0.275 Uiso 0.5 1 calc R U P F 1
H0CB H 0.596404 0.308352 -0.145955 0.275 Uiso 0.5 1 calc R U P F 1
H0CC H 0.651524 0.319514 -0.142163 0.275 Uiso 0.5 1 calc R U P F 1
C8CA C 1.4743(17) 0.1942(15) 0.6591(17) 0.38(2) Uani 0.5 1 d D . P B 1
H8CA H 1.465374 0.213030 0.670396 0.451 Uiso 0.5 1 calc R U P B 1
H8CB H 1.441186 0.184521 0.640664 0.451 Uiso 0.5 1 calc R U P B 1
C1BA C 0.871(3) 0.4613(9) -0.4626(15) 0.38(3) Uani 0.5 1 d D . P G 1
H1BA H 0.904510 0.454926 -0.438831 0.576 Uiso 0.5 1 calc R U P G 1
H1BB H 0.845166 0.458565 -0.448075 0.576 Uiso 0.5 1 calc R U P G 1
H1BC H 0.872810 0.481866 -0.470485 0.576 Uiso 0.5 1 calc R U P G 1
C1 C 0.805(2) 0.4557(11) -0.6533(19) 0.35(3) Uani 0.5 1 d . . P G 2
H1A H 0.790858 0.437132 -0.669035 0.530 Uiso 0.5 1 calc R U P G 2
H1B H 0.823125 0.465230 -0.672003 0.530 Uiso 0.5 1 calc R U P G 2
H1C H 0.776984 0.468302 -0.652956 0.530 Uiso 0.5 1 calc R U P G 2
C0DA C 0.8433(13) 0.4501(6) -0.5983(13) 0.205(8) Uani 0.5 1 d . . P G 2
H0DA H 0.876320 0.444004 -0.599962 0.246 Uiso 0.5 1 calc R U P G 2
H0DB H 0.849384 0.469064 -0.580881 0.246 Uiso 0.5 1 calc R U P G 2
C1DA C 1.3285(12) 0.2155(9) 0.6162(14) 0.56(3) Uani 0.5 1 d D . P B 2
H1DA H 1.293247 0.208517 0.600410 0.836 Uiso 0.5 1 calc R U P B 2
H1DB H 1.341816 0.220621 0.590566 0.836 Uiso 0.5 1 calc R U P B 2
H1DC H 1.329229 0.232727 0.636295 0.836 Uiso 0.5 1 calc R U P B 2
C1AA C 0.6328(10) 0.3360(9) -0.1702(7) 0.199(8) Uani 0.5 1 d D . P F 2
H1AA H 0.656149 0.318753 -0.161721 0.239 Uiso 0.5 1 calc R U P F 2
C2DA C 0.6671(11) 0.3539(9) -0.1255(10) 0.249(14) Uani 0.5 1 d D . P F 2
H2DA H 0.691434 0.365302 -0.134952 0.373 Uiso 0.5 1 calc R U P F 2
H2DB H 0.685926 0.340829 -0.098143 0.373 Uiso 0.5 1 calc R U P F 2
H2DC H 0.645883 0.367148 -0.114880 0.373 Uiso 0.5 1 calc R U P F 2
C7CA C 0.5846(8) 0.3179(6) -0.1702(8) 0.170(8) Uani 0.5 1 d D . P F 2
H7CA H 0.559965 0.331050 -0.164545 0.255 Uiso 0.5 1 calc R U P F 2
H7CB H 0.595831 0.303251 -0.143709 0.255 Uiso 0.5 1 calc R U P F 2
H7CC H 0.568264 0.308126 -0.202248 0.255 Uiso 0.5 1 calc R U P F 2
C3DA C 1.524(7) 0.1567(11) 0.7567(18) 0.97(16) Uani 0.5 1 d D . P B 1
H3DA H 1.513265 0.136381 0.749415 1.461 Uiso 0.5 1 calc R U P B 1
H3DB H 1.513074 0.164005 0.782834 1.461 Uiso 0.5 1 calc R U P B 1
H3DC H 1.561302 0.157982 0.767846 1.461 Uiso 0.5 1 calc R U P B 1
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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F171 P001 F137 90.1(3) . . ?
F171 P001 F189 90.9(3) . . ?
F171 P001 F245 88.7(3) . . ?
F171 P001 F246 89.4(3) . . ?
F189 P001 F137 90.2(3) . . ?
F189 P001 F245 179.6(3) . . ?
F189 P001 F246 89.4(3) . . ?
F245 P001 F137 89.9(3) . . ?
F245 P001 F246 90.5(3) . . ?
F246 P001 F137 179.3(4) . . ?
F266 P001 F137 90.3(3) . . ?
F266 P001 F171 178.9(3) . . ?
F266 P001 F189 88.1(3) . . ?
F266 P001 F245 92.3(3) . . ?
F266 P001 F246 90.2(3) . . ?
F197 P002 F198 91.0(3) . . ?
F197 P002 F222 89.6(3) . . ?
F197 P002 F233 179.1(4) . . ?
F197 P002 F286 92.2(4) . . ?
F198 P002 F222 88.0(3) . . ?
F198 P002 F233 89.3(3) . . ?
F222 P002 F233 89.6(3) . . ?
F272 P002 F197 91.6(3) . . ?
F272 P002 F198 94.1(4) . . ?
F272 P002 F222 177.6(4) . . ?
F272 P002 F233 89.2(3) . . ?
F272 P002 F286 88.2(4) . . ?
F286 P002 F198 176.0(4) . . ?
F286 P002 F222 89.6(3) . . ?
F286 P002 F233 87.4(3) . . ?
F259 P003 F333 89.7(4) . . ?
F262 P003 F259 87.6(3) . . ?
F262 P003 F287 92.4(3) . . ?
F262 P003 F333 172.3(5) . . ?
F287 P003 F259 178.0(4) . . ?
F287 P003 F333 90.1(3) . . ?
F323 P003 F259 87.7(4) . . ?
F323 P003 F262 90.0(4) . . ?
F323 P003 F287 90.4(4) . . ?
F323 P003 F333 82.7(5) . . ?
F324 P003 F259 92.9(4) . . ?
F324 P003 F262 105.6(5) . . ?
F324 P003 F287 89.0(4) . . ?
F324 P003 F323 164.4(5) . . ?
F324 P003 F333 81.7(5) . . ?
F207 P004 F265 175.4(4) . . ?
F207 P004 F275 92.3(4) . . ?
F207 P004 F293 92.8(4) . . ?
F207 P004 F306 92.1(4) . . ?
F256 P004 F207 94.9(4) . . ?
F256 P004 F265 82.8(3) . . ?
F256 P004 F275 97.3(3) . . ?
F256 P004 F293 85.7(4) . . ?
F256 P004 F306 171.6(5) . . ?
F275 P004 F265 84.1(4) . . ?
F275 P004 F293 173.8(5) . . ?
F293 P004 F265 90.9(4) . . ?
F306 P004 F265 90.5(4) . . ?
F306 P004 F275 86.9(4) . . ?
F306 P004 F293 89.5(5) . . ?
C044 O005 C083 117.2(3) . . ?
C111 O007 C219 119.7(4) . . ?
C039 O008 C142 117.9(4) . . ?
C092 O013 C211 117.9(4) . . ?
C099 O014 C215 118.6(4) . . ?
C064 O015 C122 118.2(4) . . ?
C118 O016 C217 117.1(4) . . ?
C088 O018 C200 117.8(4) . . ?
C029 N019 H019 116.2 . . ?
C029 N019 C076 127.7(4) . . ?
C076 N019 H019 116.2 . . ?
C033 N020 H020 116.4 . . ?
C033 N020 C089 127.2(4) . . ?
C089 N020 H020 116.4 . . ?
C096 O021 C260 118.2(4) . . ?
C046 N023 H023 116.3 . . ?
C046 N023 C058 127.3(4) . . ?
C058 N023 H023 116.3 . . ?
C043 O024 C181 117.9(4) . . ?
C049 N025 H025 116.4 . . ?
C049 N025 C070 127.3(4) . . ?
C070 N025 H025 116.4 . . ?
C078 O027 C212 119.5(4) . . ?
C238 O028 C169 112.4(5) . . ?
O009 C029 N019 122.0(4) . . ?
O009 C029 C069 120.5(4) . . ?
N019 C029 C069 117.5(4) . . ?
O011 C031 N038 122.6(4) . . ?
O011 C031 C117 118.5(4) . . ?
N038 C031 C117 119.0(4) . . ?
C166 O032 C249 118.9(4) . . ?
O012 C033 N020 121.3(4) . . ?
O012 C033 C047 120.1(4) . . ?
N020 C033 C047 118.6(4) . . ?
C120 O035 C257 119.2(4) . . ?
C043 C036 N056 115.2(4) . . ?
C129 C036 C043 119.4(4) . . ?
C129 C036 N056 125.4(4) . . ?
C165 O037 C173 117.5(4) . . ?
C031 N038 C052 126.4(4) . . ?
O008 C039 C058 115.6(4) . . ?
O008 C039 C143 124.5(4) . . ?
C143 C039 C058 119.9(4) . . ?
C162 O041 C290 118.0(5) . . ?
O024 C043 C036 116.4(4) . . ?
O024 C043 C144 123.9(4) . . ?
C144 C043 C036 119.6(4) . . ?
O005 C044 C082 118.6(4) . . ?
O005 C044 C144 121.5(4) . . ?
C144 C044 C082 119.8(4) . . ?
O010 C046 N023 121.1(4) . . ?
O010 C046 C062 120.6(4) . . ?
N023 C046 C062 118.3(4) . . ?
C064 C047 C033 127.6(4) . . ?
C145 C047 C033 115.3(4) . . ?
C145 C047 C064 117.1(4) . . ?
C097 N048 H048 116.6 . . ?
C097 N048 C101 126.7(5) . . ?
C101 N048 H048 116.6 . . ?
O006 C049 N025 121.5(4) . . ?
O006 C049 C082 120.5(4) . . ?
N025 C049 C082 118.0(4) . . ?
C106 N050 H050 115.8 . . ?
C180 N050 H050 115.8 . . ?
C180 N050 C106 128.4(4) . . ?
C121 N051 H051 115.0 . . ?
C121 N051 C168 130.1(4) . . ?
C168 N051 H051 115.0 . . ?
N038 C052 C096 117.1(4) . . ?
C104 C052 N038 125.6(4) . . ?
C104 C052 C096 117.4(4) . . ?
O063 C053 C106 114.9(5) . . ?
O063 C053 C138 125.3(5) . . ?
C138 C053 C106 119.8(4) . . ?
C132 O054 C239 119.3(4) . . ?
C231 O055 C179 115.2(5) . . ?
C036 N056 H056 115.9 . . ?
C136 N056 C036 128.3(4) . . ?
C136 N056 H056 115.9 . . ?
C039 C058 N023 116.7(4) . . ?
C145 C058 N023 125.5(4) . . ?
C145 C058 C039 117.8(4) . . ?
C147 O061 C300 113.4(5) . . ?
C094 C062 C046 114.2(4) . . ?
C094 C062 C099 118.1(4) . . ?
C099 C062 C046 127.7(4) . . ?
C053 O063 C264 117.6(5) . . ?
O015 C064 C047 117.6(4) . . ?
C143 C064 O015 121.9(4) . . ?
C143 C064 C047 120.5(4) . . ?
C100 C065 C120 117.8(4) . . ?
C100 C065 C121 115.8(4) . . ?
C120 C065 C121 126.3(4) . . ?
C210 O068 C251 117.9(4) . . ?
C085 C069 C029 115.2(4) . . ?
C085 C069 C132 117.8(4) . . ?
C132 C069 C029 127.0(5) . . ?
C100 C070 N025 125.5(4) . . ?
C100 C070 C118 117.4(4) . . ?
C118 C070 N025 117.1(4) . . ?
O034 C071 N102 123.3(5) . . ?
O034 C071 C126 120.3(4) . . ?
N102 C071 C126 116.4(4) . . ?
C159 O072 C292 117.6(5) . . ?
C131 N073 H073 115.5 . . ?
C151 N073 H073 115.5 . . ?
C151 N073 C131 128.9(5) . . ?
C123 O074 C281 116.7(5) . . ?
C150 O075 C228 118.3(4) . . ?
N019 C076 C087 125.9(5) . . ?
N019 C076 C092 116.4(4) . . ?
C087 C076 C092 117.7(4) . . ?
C224 O077 C268 117.9(5) . . ?
O027 C078 C168 114.0(4) . . ?
O027 C078 C241 125.6(4) . . ?
C241 C078 C168 120.3(5) . . ?
C104 C079 C097 115.2(4) . . ?
C104 C079 C134 117.0(4) . . ?
C134 C079 C097 127.8(4) . . ?
C194 O080 C316 116.3(5) . . ?
C177 O081 C255 116.1(5) . . ?
C044 C082 C049 127.5(4) . . ?
C044 C082 C129 117.8(4) . . ?
C129 C082 C049 114.7(4) . . ?
O005 C083 H08A 110.2 . . ?
O005 C083 H08B 110.2 . . ?
O005 C083 C179 107.7(4) . . ?
H08A C083 H08B 108.5 . . ?
C179 C083 H08A 110.2 . . ?
C179 C083 H08B 110.2 . . ?
C116 N084 H084 115.4 . . ?
C204 N084 H084 115.4 . . ?
C204 N084 C116 129.2(4) . . ?
C069 C085 H085 117.7 . . ?
C069 C085 C106 124.6(5) . . ?
C106 C085 H085 117.7 . . ?
C127 N086 H086 116.1 . . ?
C127 N086 C218 127.8(5) . . ?
C218 N086 H086 116.1 . . ?
C076 C087 H087 119.2 . . ?
C076 C087 C108 121.7(5) . . ?
C108 C087 H087 119.2 . . ?
O018 C088 C117 117.1(4) . . ?
O018 C088 C174 122.3(4) . . ?
C174 C088 C117 120.6(5) . . ?
N020 C089 C165 117.0(4) . . ?
C187 C089 N020 126.0(4) . . ?
C187 C089 C165 117.0(5) . . ?
C130 N090 H090 116.5 . . ?
C130 N090 C163 127.1(4) . . ?
C163 N090 H090 116.5 . . ?
C134 O091 C250 118.5(4) . . ?
O013 C092 C076 115.1(4) . . ?
O013 C092 C152 123.6(5) . . ?
C152 C092 C076 121.3(5) . . ?
C226 O093 C15 118.9(6) . . ?
C062 C094 H094 118.3 . . ?
C119 C094 C062 123.5(5) . . ?
C119 C094 H094 118.3 . . ?
C166 C095 C136 125.8(5) . . ?
C221 C095 C136 115.7(5) . . ?
C221 C095 C166 118.5(5) . . ?
O021 C096 C052 115.1(4) . . ?
O021 C096 C178 124.4(5) . . ?
C178 C096 C052 120.5(5) . . ?
O026 C097 N048 120.5(5) . . ?
O026 C097 C079 121.1(4) . . ?
N048 C097 C079 118.4(5) . . ?
O014 C099 C062 118.0(4) . . ?
O014 C099 C149 122.6(5) . . ?
C062 C099 C149 119.5(5) . . ?
C070 C100 C065 123.1(4) . . ?
N048 C101 C224 116.7(5) . . ?
C148 C101 N048 125.7(5) . . ?
C148 C101 C224 117.6(5) . . ?
C071 N102 H102 116.9 . . ?
C071 N102 C113 126.3(4) . . ?
C113 N102 H102 116.9 . . ?
C113 C103 H103 118.1 . . ?
C113 C103 C117 123.7(4) . . ?
C117 C103 H103 118.2 . . ?
C052 C104 C079 123.9(5) . . ?
C052 C104 H104 118.0 . . ?
C079 C104 H104 118.1 . . ?
C208 O105 C289 117.7(5) . . ?
N050 C106 C053 117.8(4) . . ?
C085 C106 N050 125.5(5) . . ?
C085 C106 C053 116.6(5) . . ?
C220 N107 C235 117.0(5) . . ?
C248 N107 C220 120.9(6) . . ?
C248 N107 C235 122.0(5) . . ?
C087 C108 C167 115.2(5) . . ?
C111 C108 C087 118.6(5) . . ?
C111 C108 C167 126.2(4) . . ?
C190 O109 C302 119.3(5) . . ?
C183 O110 C253 117.8(5) . . ?
C108 C111 O007 117.3(4) . . ?
C152 C111 O007 121.1(5) . . ?
C152 C111 C108 121.5(4) . . ?
C119 N112 H112 117.3 . . ?
C147 N112 H112 117.3 . . ?
C147 N112 C119 125.4(5) . . ?
C103 C113 N102 125.5(4) . . ?
C103 C113 C183 117.8(5) . . ?
C183 C113 N102 116.7(5) . . ?
C229 O114 C294 116.6(6) . . ?
C168 C115 H115 119.3 . . ?
C168 C115 C172 121.4(5) . . ?
C172 C115 H115 119.3 . . ?
N084 C116 C133 116.7(5) . . ?
C125 C116 N084 125.5(5) . . ?
C125 C116 C133 117.7(5) . . ?
C088 C117 C031 128.6(4) . . ?
C103 C117 C031 114.9(4) . . ?
C103 C117 C088 116.5(4) . . ?
O016 C118 C070 115.6(4) . . ?
C164 C118 O016 123.8(4) . . ?
C164 C118 C070 120.6(4) . . ?
C094 C119 N112 123.8(5) . . ?
C094 C119 C159 118.1(5) . . ?
C159 C119 N112 118.1(4) . . ?
O035 C120 C065 117.7(4) . . ?
O035 C120 C164 123.1(4) . . ?
C164 C120 C065 119.2(4) . . ?
O022 C121 N051 122.3(4) . . ?
O022 C121 C065 120.8(4) . . ?
N051 C121 C065 116.9(4) . . ?
O015 C122 C169 106.6(4) . . ?
O074 C123 C157 125.1(5) . . ?
O074 C123 C218 116.1(5) . . ?
C157 C123 C218 118.8(5) . . ?
C153 O124 C321 115.1(5) . . ?
C116 C125 H125 118.8 . . ?
C116 C125 C126 122.4(5) . . ?
C126 C125 H125 118.8 . . ?
C125 C126 C071 115.4(4) . . ?
C226 C126 C071 126.8(5) . . ?
C226 C126 C125 117.7(5) . . ?
O066 C127 N086 121.7(5) . . ?
O066 C127 C182 120.1(5) . . ?
N086 C127 C182 118.1(5) . . ?
C247 O128 C295 112.1(6) . . ?
C036 C129 C082 121.9(4) . . ?
C036 C129 H129 119.1 . . ?
C082 C129 H129 119.1 . . ?
O030 C130 N090 122.0(5) . . ?
O030 C130 C146 118.8(5) . . ?
N090 C130 C146 119.2(4) . . ?
N073 C131 C195 123.9(5) . . ?
N073 C131 C208 117.8(5) . . ?
C195 C131 C208 118.3(5) . . ?
O054 C132 C069 118.2(4) . . ?
O054 C132 C138 122.4(4) . . ?
C138 C132 C069 119.3(5) . . ?
O141 C133 C116 114.3(5) . . ?
C176 C133 C116 120.5(5) . . ?
C176 C133 O141 125.1(5) . . ?
O091 C134 C079 116.5(4) . . ?
C178 C134 C079 121.1(5) . . ?
C178 C134 O091 122.5(5) . . ?
C213 N135 C216 119.2(6) . . ?
C213 N135 C223 120.8(5) . . ?
C216 N135 C223 119.9(5) . . ?
O017 C136 N056 123.2(4) . . ?
O017 C136 C095 120.2(5) . . ?
N056 C136 C095 116.5(5) . . ?
C053 C138 C132 121.8(5) . . ?
C053 C138 H138 119.1 . . ?
C132 C138 H138 119.1 . . ?
C170 O139 C267 120.7(6) . . ?
C162 C140 C180 127.3(5) . . ?
C162 C140 C185 116.8(5) . . ?
C185 C140 C180 115.9(4) . . ?
C133 O141 C285 116.5(5) . . ?
O008 C142 H14A 110.1 . . ?
O008 C142 H14B 110.1 . . ?
O008 C142 C193 108.0(4) . . ?
H14A C142 H14B 108.4 . . ?
C193 C142 H14A 110.1 . . ?
C193 C142 H14B 110.1 . . ?
C039 C143 H143 119.6 . . ?
C064 C143 C039 120.8(4) . . ?
C064 C143 H143 119.6 . . ?
C043 C144 H144 119.2 . . ?
C044 C144 C043 121.5(4) . . ?
C044 C144 H144 119.2 . . ?
C047 C145 H145 118.1 . . ?
C058 C145 C047 123.9(4) . . ?
C058 C145 H145 118.1 . . ?
C187 C146 C130 115.9(4) . . ?
C187 C146 C210 117.9(5) . . ?
C210 C146 C130 126.2(5) . . ?
O060 C147 O061 123.0(6) . . ?
O060 C147 N112 126.7(5) . . ?
N112 C147 O061 110.2(5) . . ?
C101 C148 H148 118.4 . . ?
C101 C148 C155 123.2(5) . . ?
C155 C148 H148 118.4 . . ?
C099 C149 H149 119.4 . . ?
C159 C149 C099 121.2(5) . . ?
C159 C149 H149 119.4 . . ?
O075 C150 C172 117.8(5) . . ?
C241 C150 O075 121.4(5) . . ?
C241 C150 C172 120.9(5) . . ?
O057 C151 N073 120.0(5) . . ?
O057 C151 C172 121.8(4) . . ?
N073 C151 C172 118.2(4) . . ?
C092 C152 H152 120.5 . . ?
C111 C152 C092 119.0(5) . . ?
C111 C152 H152 120.5 . . ?
O124 C153 C154 119.1(5) . . ?
C201 C153 O124 118.1(5) . . ?
C201 C153 C154 122.6(5) . . ?
C153 C154 C204 126.6(5) . . ?
C175 C154 C153 116.9(5) . . ?
C175 C154 C204 116.5(4) . . ?
C148 C155 C170 117.5(6) . . ?
C148 C155 C202 116.3(5) . . ?
C170 C155 C202 126.2(5) . . ?
C205 C156 H156 120.0 . . ?
C205 C156 C236 120.0(6) . . ?
C236 C156 H156 120.0 . . ?
C123 C157 H157 119.6 . . ?
C162 C157 C123 120.8(5) . . ?
C162 C157 H157 119.6 . . ?
C191 C158 H158 119.8 . . ?
C220 C158 H158 119.8 . . ?
C220 C158 C191 120.4(5) . . ?
O072 C159 C119 115.6(5) . . ?
O072 C159 C149 124.7(5) . . ?
C149 C159 C119 119.7(5) . . ?
C196 C160 C191 119.3(5) . . ?
C237 C160 C191 123.4(6) . . ?
C237 C160 C196 117.3(6) . . ?
O041 C162 C140 117.8(5) . . ?
C157 C162 O041 121.1(5) . . ?
C157 C162 C140 121.1(6) . . ?
N090 C163 C177 116.8(5) . . ?
C175 C163 N090 124.7(5) . . ?
C175 C163 C177 118.5(5) . . ?
C118 C164 C120 121.8(4) . . ?
O037 C165 C089 115.0(4) . . ?
O037 C165 C209 125.1(4) . . ?
C209 C165 C089 119.9(5) . . ?
O032 C166 C095 119.4(4) . . ?
O032 C166 C206 122.5(5) . . ?
C206 C166 C095 118.1(5) . . ?
O042 C167 O045 119.8(5) . . ?
O042 C167 C108 123.7(4) . . ?
O045 C167 C108 116.5(5) . . ?
C078 C168 N051 115.9(4) . . ?
C115 C168 N051 125.7(4) . . ?
C115 C168 C078 118.3(4) . . ?
O028 C169 C122 105.8(5) . . ?
O139 C170 C155 115.7(6) . . ?
C230 C170 O139 124.0(6) . . ?
C230 C170 C155 120.3(5) . . ?
C115 C172 C151 114.6(4) . . ?
C150 C172 C115 118.7(5) . . ?
C150 C172 C151 126.7(5) . . ?
O037 C173 H17E 109.5 . . ?
O037 C173 H17F 109.5 . . ?
O037 C173 H17G 109.5 . . ?
H17E C173 H17F 109.5 . . ?
H17E C173 H17G 109.5 . . ?
H17F C173 H17G 109.5 . . ?
C088 C174 H174 119.6 . . ?
C183 C174 C088 120.8(5) . . ?
C183 C174 H174 119.6 . . ?
C154 C175 H175 118.9 . . ?
C163 C175 C154 122.2(5) . . ?
C163 C175 H175 118.9 . . ?
C133 C176 H176 119.4 . . ?
C133 C176 C226 121.3(5) . . ?
C226 C176 H176 119.4 . . ?
O081 C177 C163 115.6(5) . . ?
O081 C177 C201 124.4(5) . . ?
C163 C177 C201 120.0(5) . . ?
C096 C178 H178 119.9 . . ?
C134 C178 C096 120.2(5) . . ?
C134 C178 H178 119.9 . . ?
O055 C179 C083 103.8(4) . . ?
O055 C179 H17A 111.0 . . ?
O055 C179 H17B 111.0 . . ?
C083 C179 H17A 111.0 . . ?
C083 C179 H17B 111.0 . . ?
H17A C179 H17B 109.0 . . ?
O040 C180 N050 121.6(5) . . ?
O040 C180 C140 120.5(5) . . ?
N050 C180 C140 117.9(4) . . ?
O024 C181 H18A 110.2 . . ?
O024 C181 H18B 110.2 . . ?
O024 C181 C282 107.6(5) . . ?
H18A C181 H18B 108.5 . . ?
C282 C181 H18A 110.2 . . ?
C282 C181 H18B 110.2 . . ?
C190 C182 C127 128.0(5) . . ?
C195 C182 C127 114.3(5) . . ?
C195 C182 C190 117.7(5) . . ?
O110 C183 C113 114.8(5) . . ?
O110 C183 C174 124.6(5) . . ?
C174 C183 C113 120.5(5) . . ?
C193 O184 C320 114.4(5) . . ?
C140 C185 H185 118.4 . . ?
C218 C185 C140 123.3(5) . . ?
C218 C185 H185 118.4 . . ?
C190 C186 H186 119.3 . . ?
C190 C186 C208 121.3(5) . . ?
C208 C186 H186 119.3 . . ?
C089 C187 H187 117.9 . . ?
C146 C187 C089 124.2(5) . . ?
C146 C187 H187 117.9 . . ?
C221 C188 C229 116.2(6) . . ?
N225 C188 C221 125.8(6) . . ?
N225 C188 C229 117.8(5) . . ?
O109 C190 C182 117.4(5) . . ?
O109 C190 C186 121.8(5) . . ?
C186 C190 C182 120.8(5) . . ?
C158 C191 C160 120.8(5) . . ?
C158 C191 C240 117.1(6) . . ?
C240 C191 C160 122.0(5) . . ?
C254 N192 C273 119.9(6) . . ?
C254 N192 C326 119.4(7) . . ?
C273 N192 C326 120.7(6) . . ?
C142 C193 H19A 110.1 . . ?
C142 C193 H19B 110.1 . . ?
O184 C193 C142 108.0(5) . . ?
O184 C193 H19A 110.1 . . ?
O184 C193 H19B 110.1 . . ?
H19A C193 H19B 108.4 . . ?
O080 C194 N225 109.1(5) . . ?
O161 C194 O080 124.0(7) . . ?
O161 C194 N225 126.8(6) . . ?
C131 C195 H195 118.8 . . ?
C182 C195 C131 122.4(5) . . ?
C182 C195 H195 118.8 . . ?
C160 C196 H196 120.0 . . ?
C254 C196 C160 120.0(6) . . ?
C254 C196 H196 120.0 . . ?
C214 C199 C205 120.6(5) . . ?
C232 C199 C205 121.9(5) . . ?
C232 C199 C214 117.3(6) . . ?
O018 C200 H20A 110.3 . . ?
O018 C200 H20B 110.3 . . ?
O018 C200 C284 107.0(5) . . ?
H20A C200 H20B 108.6 . . ?
C284 C200 H20A 110.3 . . ?
C284 C200 H20B 110.3 . . ?
C153 C201 C177 119.5(5) . . ?
C153 C201 H201 120.2 . . ?
C177 C201 H201 120.2 . . ?
O067 C202 O098 118.4(6) . . ?
O067 C202 C155 123.6(5) . . ?
O098 C202 C155 118.0(6) . . ?
C236 N203 C334 119.7(7) . . ?
C244 N203 C236 120.6(7) . . ?
C244 N203 C334 119.7(6) . . ?
O059 C204 N084 123.1(5) . . ?
O059 C204 C154 120.2(5) . . ?
N084 C204 C154 116.7(4) . . ?
C156 C205 C199 121.5(5) . . ?
C156 C205 C252 117.9(6) . . ?
C252 C205 C199 120.7(6) . . ?
C166 C206 H206 119.8 . . ?
C229 C206 C166 120.4(6) . . ?
C229 C206 H206 119.8 . . ?
O105 C208 C131 115.7(5) . . ?
O105 C208 C186 124.8(5) . . ?
C186 C208 C131 119.4(6) . . ?
C165 C209 H209 119.3 . . ?
C165 C209 C210 121.5(5) . . ?
C210 C209 H209 119.3 . . ?
O068 C210 C146 118.0(5) . . ?
O068 C210 C209 122.4(5) . . ?
C209 C210 C146 119.6(5) . . ?
O013 C211 H21A 109.7 . . ?
O013 C211 H21B 109.7 . . ?
O013 C211 C311 109.8(5) . . ?
H21A C211 H21B 108.2 . . ?
C311 C211 H21A 109.7 . . ?
C311 C211 H21B 109.7 . . ?
O027 C212 H21C 109.0 . . ?
O027 C212 H21D 109.0 . . ?
O027 C212 C234 113.0(5) . . ?
H21C C212 H21D 107.8 . . ?
C234 C212 H21C 109.0 . . ?
C234 C212 H21D 109.0 . . ?
N135 C213 H213 119.1 . . ?
C214 C213 N135 121.8(6) . . ?
C214 C213 H213 119.1 . . ?
C199 C214 H214 119.4 . . ?
C213 C214 C199 121.2(6) . . ?
C213 C214 H214 119.4 . . ?
O014 C215 H21J 109.5 . . ?
O014 C215 H21K 109.5 . . ?
O014 C215 H21L 109.5 . . ?
H21J C215 H21K 109.5 . . ?
H21J C215 H21L 109.5 . . ?
H21K C215 H21L 109.5 . . ?
N135 C216 H216 120.0 . . ?
C232 C216 N135 120.1(5) . . ?
C232 C216 H216 119.9 . . ?
O016 C217 H21E 109.5 . . ?
O016 C217 H21F 109.5 . . ?
O016 C217 H21G 109.5 . . ?
H21E C217 H21F 109.5 . . ?
H21E C217 H21G 109.5 . . ?
H21F C217 H21G 109.5 . . ?
N086 C218 C123 115.0(5) . . ?
C185 C218 N086 125.9(5) . . ?
C185 C218 C123 119.1(5) . . ?
O007 C219 H21H 109.9 . . ?
O007 C219 H21I 109.9 . . ?
O007 C219 C247 109.0(5) . . ?
H21H C219 H21I 108.3 . . ?
C247 C219 H21H 109.9 . . ?
C247 C219 H21I 109.9 . . ?
N107 C220 C158 119.7(6) . . ?
N107 C220 H220 120.1 . . ?
C158 C220 H220 120.1 . . ?
C095 C221 C188 123.5(6) . . ?
C095 C221 H221 118.3 . . ?
C188 C221 H221 118.2 . . ?
N135 C223 H22C 109.2 . . ?
N135 C223 H22D 109.3 . . ?
N135 C223 C277 111.8(5) . . ?
H22C C223 H22D 107.9 . . ?
C277 C223 H22C 109.2 . . ?
C277 C223 H22D 109.3 . . ?
O077 C224 C101 114.6(5) . . ?
O077 C224 C230 125.9(5) . . ?
C230 C224 C101 119.6(6) . . ?
C188 N225 H225 116.6 . . ?
C194 N225 C188 126.8(5) . . ?
C194 N225 H225 116.6 . . ?
O093 C226 C126 117.7(5) . . ?
O093 C226 C176 121.9(5) . . ?
C126 C226 C176 120.3(5) . . ?
C282 O227 C7 110.1(7) . . ?
O075 C228 H22A 109.6 . . ?
O075 C228 H22B 109.6 . . ?
O075 C228 C263 110.2(5) . . ?
H22A C228 H22B 108.1 . . ?
C263 C228 H22A 109.6 . . ?
C263 C228 H22B 109.6 . . ?
O114 C229 C188 113.0(6) . . ?
C206 C229 O114 123.8(6) . . ?
C206 C229 C188 123.2(5) . . ?
C170 C230 C224 121.7(6) . . ?
C170 C230 H230 119.2 . . ?
C224 C230 H230 119.2 . . ?
O055 C231 H23A 110.6 . . ?
O055 C231 H23B 110.6 . . ?
O055 C231 C279 105.5(6) . . ?
H23A C231 H23B 108.8 . . ?
C279 C231 H23A 110.6 . . ?
C279 C231 H23B 110.6 . . ?
C199 C232 H232 119.8 . . ?
C216 C232 C199 120.4(6) . . ?
C216 C232 H232 119.8 . . ?
C212 C234 H23C 109.2 . . ?
C212 C234 H23D 109.2 . . ?
H23C C234 H23D 107.9 . . ?
O242 C234 C212 112.2(6) . . ?
O242 C234 H23C 109.2 . . ?
O242 C234 H23D 109.2 . . ?
N107 C235 H23J 109.6 . . ?
N107 C235 H23K 109.6 . . ?
H23J C235 H23K 108.1 . . ?
C305 C235 N107 110.4(5) . . ?
C305 C235 H23J 109.6 . . ?
C305 C235 H23K 109.6 . . ?
C156 C236 H236 119.5 . . ?
N203 C236 C156 121.1(7) . . ?
N203 C236 H236 119.5 . . ?
C160 C237 H237 118.7 . . ?
C273 C237 C160 122.7(7) . . ?
C273 C237 H237 118.7 . . ?
O028 C238 H23H 110.2 . . ?
O028 C238 H23I 110.2 . . ?
O028 C238 C276 107.5(6) . . ?
H23H C238 H23I 108.5 . . ?
C276 C238 H23H 110.2 . . ?
C276 C238 H23I 110.2 . . ?
O054 C239 H23E 109.5 . . ?
O054 C239 H23F 109.5 . . ?
O054 C239 H23G 109.5 . . ?
H23E C239 H23F 109.5 . . ?
H23E C239 H23G 109.5 . . ?
H23F C239 H23G 109.5 . . ?
C191 C240 H240 119.9 . . ?
C248 C240 C191 120.2(6) . . ?
C248 C240 H240 119.9 . . ?
C078 C241 H241 119.8 . . ?
C150 C241 C078 120.3(5) . . ?
C150 C241 H241 119.8 . . ?
C308 O242 C234 118.9(6) . . ?
C263 O243 C327 113.3(6) . . ?
N203 C244 H244 118.9 . . ?
N203 C244 C252 122.3(6) . . ?
C252 C244 H244 118.9 . . ?
O128 C247 C219 108.8(5) . . ?
O128 C247 H24A 109.9 . . ?
O128 C247 H24B 109.9 . . ?
C219 C247 H24A 109.9 . . ?
C219 C247 H24B 109.9 . . ?
H24A C247 H24B 108.3 . . ?
N107 C248 C240 121.5(6) . . ?
N107 C248 H248 119.2 . . ?
C240 C248 H248 119.2 . . ?
O032 C249 H24C 109.5 . . ?
O032 C249 H24D 109.5 . . ?
O032 C249 H24E 109.5 . . ?
H24C C249 H24D 109.5 . . ?
H24C C249 H24E 109.5 . . ?
H24D C249 H24E 109.5 . . ?
O091 C250 H25G 109.5 . . ?
O091 C250 H25H 109.5 . . ?
O091 C250 H25I 109.5 . . ?
H25G C250 H25H 109.5 . . ?
H25G C250 H25I 109.5 . . ?
H25H C250 H25I 109.5 . . ?
O068 C251 H25J 109.5 . . ?
O068 C251 H25K 109.5 . . ?
O068 C251 H25L 109.5 . . ?
H25J C251 H25K 109.5 . . ?
H25J C251 H25L 109.5 . . ?
H25K C251 H25L 109.5 . . ?
C205 C252 C244 118.2(7) . . ?
C205 C252 H252 120.9 . . ?
C244 C252 H252 120.9 . . ?
O110 C253 H25M 109.8 . . ?
O110 C253 H25N 109.8 . . ?
O110 C253 C322 109.2(6) . . ?
H25M C253 H25N 108.3 . . ?
C322 C253 H25M 109.8 . . ?
C322 C253 H25N 109.8 . . ?
N192 C254 C196 119.3(7) . . ?
N192 C254 H254 120.4 . . ?
C196 C254 H254 120.4 . . ?
O081 C255 H25O 110.4 . . ?
O081 C255 H25P 110.4 . . ?
O081 C255 C271 106.5(5) . . ?
H25O C255 H25P 108.6 . . ?
C271 C255 H25O 110.4 . . ?
C271 C255 H25P 110.4 . . ?
O035 C257 H25A 109.5 . . ?
O035 C257 H25B 109.5 . . ?
O035 C257 H25C 109.5 . . ?
H25A C257 H25B 109.5 . . ?
H25A C257 H25C 109.5 . . ?
H25B C257 H25C 109.5 . . ?
C38 O258 C328 114.0(8) . . ?
O021 C260 H26H 109.5 . . ?
O021 C260 H26I 109.5 . . ?
O021 C260 H26J 109.5 . . ?
H26H C260 H26I 109.5 . . ?
H26H C260 H26J 109.5 . . ?
H26I C260 H26J 109.5 . . ?
C315 O261 C322 116.3(7) . . ?
C228 C263 H26A 109.2 . . ?
C228 C263 H26B 109.1 . . ?
O243 C263 C228 112.3(6) . . ?
O243 C263 H26A 109.2 . . ?
O243 C263 H26B 109.1 . . ?
H26A C263 H26B 107.9 . . ?
O063 C264 H26C 109.5 . . ?
O063 C264 H26D 109.5 . . ?
O063 C264 H26E 109.5 . . ?
H26C C264 H26D 109.5 . . ?
H26C C264 H26E 109.5 . . ?
H26D C264 H26E 109.5 . . ?
O139 C267 H26K 109.8 . . ?
O139 C267 H26L 109.8 . . ?
O139 C267 C328 109.2(8) . . ?
H26K C267 H26L 108.3 . . ?
C328 C267 H26K 109.8 . . ?
C328 C267 H26L 109.8 . . ?
O077 C268 H26M 110.0 . . ?
O077 C268 H26N 110.0 . . ?
O077 C268 C310 108.4(6) . . ?
H26M C268 H26N 108.4 . . ?
C310 C268 H26M 110.0 . . ?
C310 C268 H26N 110.0 . . ?
C271 O269 C42 111.9(7) . . ?
C57 O270 C311 119.1(9) . . ?
C255 C271 H27F 110.6 . . ?
C255 C271 H27G 110.6 . . ?
O269 C271 C255 105.6(6) . . ?
O269 C271 H27F 110.6 . . ?
O269 C271 H27G 110.6 . . ?
H27F C271 H27G 108.8 . . ?
N192 C273 H273 119.6 . . ?
C237 C273 N192 120.9(6) . . ?
C237 C273 H273 119.6 . . ?
C238 C276 H27H 108.0 . . ?
C238 C276 H27I 108.0 . . ?
C238 C276 C22 117.3(8) . . ?
H27H C276 H27I 107.2 . . ?
C22 C276 H27H 108.0 . . ?
C22 C276 H27I 108.0 . . ?
C223 C277 H27J 109.3 . . ?
C223 C277 H27K 109.3 . . ?
C223 C277 C291 111.7(6) . . ?
H27J C277 H27K 107.9 . . ?
C291 C277 H27J 109.3 . . ?
C291 C277 H27K 109.3 . . ?
C298 C278 C300 120.5(6) . . ?
C304 C278 C298 118.3(6) . . ?
C304 C278 C300 121.1(7) . . ?
C231 C279 H27A 107.9 . . ?
C231 C279 H27B 107.9 . . ?
H27A C279 H27B 107.2 . . ?
C4 C279 C231 117.5(8) . . ?
C4 C279 H27A 107.9 . . ?
C4 C279 H27B 107.9 . . ?
C296 C280 C316 120.2(7) . . ?
C319 C280 C296 114.6(7) . . ?
C319 C280 C316 125.0(7) . . ?
O074 C281 H28A 110.4 . . ?
O074 C281 H28B 110.4 . . ?
O074 C281 C317 106.7(6) . . ?
H28A C281 H28B 108.6 . . ?
C317 C281 H28A 110.4 . . ?
C317 C281 H28B 110.4 . . ?
C181 C282 H28C 110.0 . . ?
C181 C282 H28D 110.0 . . ?
O227 C282 C181 108.7(6) . . ?
O227 C282 H28C 110.0 . . ?
O227 C282 H28D 109.9 . . ?
H28C C282 H28D 108.3 . . ?
C284 O283 C43 119.3(8) . . ?
C200 C284 H28H 109.9 . . ?
C200 C284 H28I 109.9 . . ?
O283 C284 C200 108.9(7) . . ?
O283 C284 H28H 109.9 . . ?
O283 C284 H28I 109.9 . . ?
H28H C284 H28I 108.3 . . ?
O141 C285 H28J 109.5 . . ?
O141 C285 H28K 109.5 . . ?
O141 C285 H28L 109.5 . . ?
H28J C285 H28K 109.5 . . ?
H28J C285 H28L 109.5 . . ?
H28K C285 H28L 109.5 . . ?
C310 O288 C55 112.6(10) . . ?
O105 C289 H28E 109.5 . . ?
O105 C289 H28F 109.5 . . ?
O105 C289 H28G 109.5 . . ?
H28E C289 H28F 109.5 . . ?
H28E C289 H28G 109.5 . . ?
H28F C289 H28G 109.5 . . ?
O041 C290 H29A 111.4 . . ?
O041 C290 H29B 111.4 . . ?
O041 C290 C41 102.0(7) . . ?
H29A C290 H29B 109.2 . . ?
C41 C290 H29A 111.3 . . ?
C41 C290 H29B 111.4 . . ?
C277 C291 H29K 109.2 . . ?
C277 C291 H29L 109.2 . . ?
C277 C291 C12 112.0(8) . . ?
H29K C291 H29L 107.9 . . ?
C12 C291 H29K 109.2 . . ?
C12 C291 H29L 109.2 . . ?
O072 C292 H29H 109.5 . . ?
O072 C292 H29I 109.5 . . ?
O072 C292 H29J 109.5 . . ?
H29H C292 H29I 109.5 . . ?
H29H C292 H29J 109.5 . . ?
H29I C292 H29J 109.5 . . ?
O114 C294 H29C 109.4 . . ?
O114 C294 H29D 109.5 . . ?
O114 C294 H29E 109.5 . . ?
H29C C294 H29D 109.5 . . ?
H29C C294 H29E 109.5 . . ?
H29D C294 H29E 109.5 . . ?
O128 C295 H29F 109.0 . . ?
O128 C295 H29G 108.9 . . ?
H29F C295 H29G 107.8 . . ?
C10 C295 O128 113.2(8) . . ?
C10 C295 H29F 108.9 . . ?
C10 C295 H29G 108.9 . . ?
C280 C296 H296 119.6 . . ?
C313 C296 C280 120.8(8) . . ?
C313 C296 H296 119.6 . . ?
C303 C297 H297 119.1 . . ?
C329 C297 H297 119.0 . . ?
C329 C297 C303 121.9(7) . . ?
C278 C298 H298 120.1 . . ?
C278 C298 C303 119.8(7) . . ?
C303 C298 H298 120.1 . . ?
C36 O299 C5 120.0(10) . . ?
O061 C300 C278 108.3(6) . . ?
O061 C300 H30F 110.0 . . ?
O061 C300 H30G 110.0 . . ?
C278 C300 H30F 110.0 . . ?
C278 C300 H30G 110.0 . . ?
H30F C300 H30G 108.4 . . ?
H30J C301 H30K 107.5 . . ?
C325 C301 H30J 108.6 . . ?
C325 C301 H30K 108.5 . . ?
C325 C301 C3 114.9(9) . . ?
C3 C301 H30J 108.5 . . ?
C3 C301 H30K 108.6 . . ?
O109 C302 H30A 109.5 . . ?
O109 C302 H30B 109.5 . . ?
O109 C302 H30C 109.5 . . ?
H30A C302 H30B 109.5 . . ?
H30A C302 H30C 109.5 . . ?
H30B C302 H30C 109.5 . . ?
C297 C303 C298 118.6(8) . . ?
C297 C303 H303 120.7 . . ?
C298 C303 H303 120.7 . . ?
C278 C304 H304 119.1 . . ?
C329 C304 C278 121.9(8) . . ?
C329 C304 H304 119.1 . . ?
C235 C305 H30H 108.9 . . ?
C235 C305 H30I 108.9 . . ?
C235 C305 C318 113.3(6) . . ?
H30H C305 H30I 107.7 . . ?
C318 C305 H30H 108.9 . . ?
C318 C305 H30I 108.9 . . ?
C317 O307 C45 112.8(9) . . ?
O242 C308 H30D 109.9 . . ?
O242 C308 H30E 109.9 . . ?
O242 C308 C17 108.9(8) . . ?
H30D C308 H30E 108.3 . . ?
C17 C308 H30D 109.9 . . ?
C17 C308 H30E 109.9 . . ?
C314 C309 H309 104.8 . . ?
C314 C309 C3CA 113.0(10) . . ?
C335 C309 H309 104.9 . . ?
C335 C309 C314 113.5(10) . . ?
C335 C309 C3CA 114.5(13) . . ?
C3CA C309 H309 104.9 . . ?
C268 C310 H31J 108.8 . . ?
C268 C310 H31K 108.8 . . ?
O288 C310 C268 113.8(8) . . ?
O288 C310 H31J 108.8 . . ?
O288 C310 H31K 108.8 . . ?
H31J C310 H31K 107.7 . . ?
C211 C311 H31A 109.5 . . ?
C211 C311 H31B 109.5 . . ?
O270 C311 C211 110.6(7) . . ?
O270 C311 H31A 109.5 . . ?
O270 C311 H31B 109.5 . . ?
H31A C311 H31B 108.1 . . ?
H31C C312 H31D 109.5 . . ?
H31C C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C4 C312 H31C 109.5 . . ?
C4 C312 H31D 109.5 . . ?
C4 C312 H31E 109.5 . . ?
C296 C313 H313 119.0 . . ?
C296 C313 C13 121.9(9) . . ?
C13 C313 H313 119.1 . . ?
C309 C314 H31L 108.9 . . ?
C309 C314 H31M 108.8 . . ?
C309 C314 C320 113.6(10) . . ?
H31L C314 H31M 107.7 . . ?
C320 C314 H31L 108.9 . . ?
C320 C314 H31M 108.8 . . ?
O261 C315 H31N 109.1 . . ?
O261 C315 H31O 109.1 . . ?
O261 C315 C11 112.6(9) . . ?
H31N C315 H31O 107.8 . . ?
C11 C315 H31N 109.1 . . ?
C11 C315 H31O 109.1 . . ?
O080 C316 C280 105.3(6) . . ?
O080 C316 H31F 110.7 . . ?
O080 C316 H31G 110.7 . . ?
C280 C316 H31F 110.7 . . ?
C280 C316 H31G 110.7 . . ?
H31F C316 H31G 108.8 . . ?
C281 C317 H31H 109.7 . . ?
C281 C317 H31I 109.6 . . ?
O307 C317 C281 110.0(9) . . ?
O307 C317 H31H 109.7 . . ?
O307 C317 H31I 109.7 . . ?
H31H C317 H31I 108.2 . . ?
C305 C318 H31P 108.1 . . ?
C305 C318 H31Q 108.1 . . ?
H31P C318 H31Q 107.3 . . ?
C330 C318 C305 116.6(7) . . ?
C330 C318 H31P 108.1 . . ?
C330 C318 H31Q 108.1 . . ?
C280 C319 H319 118.2 . . ?
C30 C319 C280 123.7(9) . . ?
C30 C319 H319 118.2 . . ?
O184 C320 C314 110.0(7) . . ?
O184 C320 H32C 109.7 . . ?
O184 C320 H32D 109.6 . . ?
C314 C320 H32C 109.6 . . ?
C314 C320 H32D 109.7 . . ?
H32C C320 H32D 108.2 . . ?
O124 C321 H32E 108.6 . . ?
O124 C321 H32F 108.6 . . ?
H32E C321 H32F 107.6 . . ?
C5 C321 O124 114.6(8) . . ?
C5 C321 H32E 108.6 . . ?
C5 C321 H32F 108.6 . . ?
C253 C322 H32G 109.6 . . ?
C253 C322 H32H 109.6 . . ?
O261 C322 C253 110.4(8) . . ?
O261 C322 H32G 109.6 . . ?
O261 C322 H32H 109.6 . . ?
H32G C322 H32H 108.1 . . ?
C301 C325 H32M 109.3 . . ?
C301 C325 H32N 109.3 . . ?
C301 C325 C2 111.6(9) . . ?
H32M C325 H32N 107.9 . . ?
C2 C325 H32M 109.3 . . ?
C2 C325 H32N 109.3 . . ?
N192 C326 H32K 107.3 . . ?
N192 C326 H32L 107.3 . . ?
H32K C326 H32L 106.9 . . ?
C9 C326 N192 120.3(8) . . ?
C9 C326 H32K 107.3 . . ?
C9 C326 H32L 107.2 . . ?
O243 C327 H32A 108.2 . . ?
O243 C327 H32B 108.2 . . ?
H32A C327 H32B 107.3 . . ?
C332 C327 O243 116.5(9) . . ?
C332 C327 H32A 108.2 . . ?
C332 C327 H32B 108.1 . . ?
O258 C328 C267 109.8(7) . . ?
O258 C328 H32I 109.7 . . ?
O258 C328 H32J 109.7 . . ?
C267 C328 H32I 109.7 . . ?
C267 C328 H32J 109.7 . . ?
H32I C328 H32J 108.2 . . ?
C297 C329 C304 119.3(8) . . ?
C297 C329 H329 120.3 . . ?
C304 C329 H329 120.3 . . ?
C318 C330 H33F 108.4 . . ?
C318 C330 H33G 108.5 . . ?
C318 C330 C18 115.2(8) . . ?
H33F C330 H33G 107.5 . . ?
C18 C330 H33F 108.5 . . ?
C18 C330 H33G 108.5 . . ?
H33H C331 H33I 103.2 . . ?
C19 C331 H33H 94.4 . . ?
C19 C331 H33I 94.7 . . ?
C8CA C331 H33H 94.2 . . ?
C8CA C331 H33I 94.7 . . ?
C8CA C331 C19 165(3) . . ?
C327 C332 H33A 109.0 . . ?
C327 C332 H33B 109.1 . . ?
C327 C332 C3AA 112.8(11) . . ?
H33A C332 H33B 107.8 . . ?
C3AA C332 H33A 109.0 . . ?
C3AA C332 H33B 109.0 . . ?
N203 C334 H33J 110.4 . . ?
N203 C334 H33K 110.4 . . ?
N203 C334 C8 106.8(8) . . ?
H33J C334 H33K 108.6 . . ?
C8 C334 H33J 110.4 . . ?
C8 C334 H33K 110.4 . . ?
C309 C335 H33C 109.5 . . ?
C309 C335 H33D 109.5 . . ?
C309 C335 H33E 109.5 . . ?
H33C C335 H33D 109.5 . . ?
H33C C335 H33E 109.5 . . ?
H33D C335 H33E 109.5 . . ?
C276 C22 H22 106.9 . . ?
C6 C22 C276 110.0(9) . . ?
C6 C22 H22 106.9 . . ?
C20 C22 C276 114.8(9) . . ?
C20 C22 H22 106.9 . . ?
C20 C22 C6 110.9(9) . . ?
C325 C2 H2A 109.5 . . ?
C325 C2 H2B 109.4 . . ?
C325 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C301 C3 H3A 109.2 . . ?
C301 C3 H3B 109.2 . . ?
C301 C3 C14 111.9(9) . . ?
H3A C3 H3B 107.9 . . ?
C14 C3 H3A 109.3 . . ?
C14 C3 H3B 109.2 . . ?
C279 C4 C312 112.4(9) . . ?
C279 C4 H4 96.6 . . ?
C312 C4 H4 96.7 . . ?
C40 C4 C279 125.0(12) . . ?
C40 C4 C312 118.5(10) . . ?
C40 C4 H4 96.7 . . ?
O299 C5 H5A 108.5 . . ?
O299 C5 H5B 108.5 . . ?
C321 C5 O299 115.0(10) . . ?
C321 C5 H5A 108.5 . . ?
C321 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C22 C6 H6A 109.5 . . ?
C22 C6 H6B 109.5 . . ?
C22 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O227 C7 H7A 109.2 . . ?
O227 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C26 C7 O227 112.1(11) . . ?
C26 C7 H7A 109.2 . . ?
C26 C7 H7B 109.2 . . ?
C334 C8 H8A 109.2 . . ?
C334 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C32 C8 C334 111.8(11) . . ?
C32 C8 H8A 109.2 . . ?
C32 C8 H8B 109.3 . . ?
C326 C9 H9A 105.9 . . ?
C326 C9 H9B 105.9 . . ?
C326 C9 C19 125.8(9) . . ?
H9A C9 H9B 106.2 . . ?
C19 C9 H9A 105.8 . . ?
C19 C9 H9B 105.9 . . ?
C295 C10 H10A 99.7 . . ?
C295 C10 H10B 99.7 . . ?
C295 C10 H10C 110.6 . . ?
C295 C10 H10D 110.6 . . ?
C295 C10 C52 148.2(13) . . ?
C295 C10 C1AA 105.7(12) . . ?
H10A C10 H10B 104.1 . . ?
H10C C10 H10D 108.7 . . ?
C52 C10 H10A 99.7 . . ?
C52 C10 H10B 99.7 . . ?
C1AA C10 H10C 110.6 . . ?
C1AA C10 H10D 110.6 . . ?
C315 C11 H11D 108.0 . . ?
C315 C11 H11E 108.0 . . ?
C315 C11 C16 117.2(10) . . ?
H11D C11 H11E 107.2 . . ?
C16 C11 H11D 108.0 . . ?
C16 C11 H11E 108.0 . . ?
C291 C12 H12C 108.2 . . ?
C291 C12 H12D 108.2 . . ?
H12C C12 H12D 107.3 . . ?
C31 C12 C291 116.4(11) . . ?
C31 C12 H12C 108.2 . . ?
C31 C12 H12D 108.2 . . ?
C313 C13 H13 121.3 . . ?
C313 C13 C30 117.5(8) . . ?
C30 C13 H13 121.3 . . ?
C3 C14 H14C 108.4 . . ?
C3 C14 H14D 108.4 . . ?
C3 C14 C32 115.5(10) . . ?
H14C C14 H14D 107.4 . . ?
C32 C14 H14C 108.4 . . ?
C32 C14 H14D 108.3 . . ?
O093 C15 H15A 109.4 . . ?
O093 C15 H15B 109.5 . . ?
O093 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16 107.5 . . ?
C11 C16 C51 113.7(11) . . ?
C11 C16 C1CA 109.9(11) . . ?
C51 C16 H16 107.5 . . ?
C51 C16 C1CA 110.6(13) . . ?
C1CA C16 H16 107.5 . . ?
C308 C17 H17C 108.5 . . ?
C308 C17 H17D 108.5 . . ?
H17C C17 H17D 107.5 . . ?
C21 C17 C308 114.9(9) . . ?
C21 C17 H17C 108.5 . . ?
C21 C17 H17D 108.6 . . ?
C330 C18 H18C 108.2 . . ?
C330 C18 H18D 108.1 . . ?
H18C C18 H18D 107.3 . . ?
C28 C18 C330 116.7(8) . . ?
C28 C18 H18C 108.2 . . ?
C28 C18 H18D 108.1 . . ?
C331 C19 H19C 107.9 . . ?
C331 C19 H19D 107.8 . . ?
C9 C19 C331 117.7(16) . . ?
C9 C19 H19C 107.9 . . ?
C9 C19 H19D 107.9 . . ?
C9 C19 H19E 108.0 . . ?
C9 C19 H19F 108.0 . . ?
H19C C19 H19D 107.2 . . ?
H19E C19 H19F 107.2 . . ?
C6AA C19 C9 117.2(14) . . ?
C6AA C19 H19E 108.1 . . ?
C6AA C19 H19F 107.9 . . ?
C22 C20 H20C 109.4 . . ?
C22 C20 H20D 109.5 . . ?
C22 C20 H20E 109.5 . . ?
H20C C20 H20D 109.5 . . ?
H20C C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C17 C21 H21 108.0 . . ?
C17 C21 C25 110.1(11) . . ?
C17 C21 C39 113.0(11) . . ?
C25 C21 H21 108.0 . . ?
C39 C21 H21 108.0 . . ?
C39 C21 C25 109.7(12) . . ?
H24F C24 H24G 106.4 . . ?
C38 C24 H24F 106.2 . . ?
C38 C24 H24G 106.2 . . ?
C38 C24 C53 124.6(16) . . ?
C53 C24 H24F 106.1 . . ?
C53 C24 H24G 106.2 . . ?
C21 C25 H25D 109.5 . . ?
C21 C25 H25E 109.4 . . ?
C21 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C7 C26 H26F 109.7 . . ?
C7 C26 H26G 109.7 . . ?
C7 C26 C71 109.9(13) . . ?
H26F C26 H26G 108.2 . . ?
C71 C26 H26F 109.7 . . ?
C71 C26 H26G 109.7 . . ?
H27C C27 H27D 109.5 . . ?
H27C C27 H27E 109.5 . . ?
H27D C27 H27E 109.5 . . ?
C71 C27 H27C 109.5 . . ?
C71 C27 H27D 109.5 . . ?
C71 C27 H27E 109.4 . . ?
C18 C28 H28M 108.3 . . ?
C18 C28 H28N 108.4 . . ?
C18 C28 C8BA 115.6(9) . . ?
H28M C28 H28N 107.4 . . ?
C8BA C28 H28M 108.3 . . ?
C8BA C28 H28N 108.4 . . ?
C319 C30 C13 121.2(9) . . ?
C319 C30 H30 119.4 . . ?
C13 C30 H30 119.4 . . ?
C12 C31 H31R 109.8 . . ?
C12 C31 H31S 109.9 . . ?
C12 C31 C50 109.3(12) . . ?
H31R C31 H31S 108.3 . . ?
C50 C31 H31R 109.7 . . ?
C50 C31 H31S 109.9 . . ?
C8 C32 C14 107.6(12) . . ?
C8 C32 H32O 110.2 . . ?
C8 C32 H32P 110.1 . . ?
C14 C32 H32O 110.2 . . ?
C14 C32 H32P 110.1 . . ?
H32O C32 H32P 108.5 . . ?
C58 C35 H35 109.0 . . ?
C58 C35 C110 104(2) . . ?
C110 C35 H35 109.1 . . ?
C7BA C35 H35 109.0 . . ?
C7BA C35 C58 120(3) . . ?
C7BA C35 C110 105(2) . . ?
O299 C36 H36A 109.0 . . ?
O299 C36 H36B 108.9 . . ?
O299 C36 C54 113.2(12) . . ?
H36A C36 H36B 107.7 . . ?
C54 C36 H36A 108.9 . . ?
C54 C36 H36B 108.9 . . ?
C54 C37 H37 103.7 . . ?
C54 C37 C61 107.7(18) . . ?
C54 C37 C2BA 120.8(19) . . ?
C61 C37 H37 103.7 . . ?
C61 C37 C2BA 115(2) . . ?
C2BA C37 H37 103.7 . . ?
O258 C38 H38A 109.7 . . ?
O258 C38 H38B 109.6 . . ?
C24 C38 O258 110.0(11) . . ?
C24 C38 H38A 109.6 . . ?
C24 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C21 C39 H39A 109.5 . . ?
C21 C39 H39B 109.5 . . ?
C21 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C4 C40 H40A 109.4 . . ?
C4 C40 H40B 109.5 . . ?
C4 C40 H40C 109.6 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C290 C41 H41A 108.2 . . ?
C290 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
O49 C41 C290 116.2(15) . . ?
O49 C41 H41A 108.2 . . ?
O49 C41 H41B 108.2 . . ?
O269 C42 H42A 109.7 . . ?
O269 C42 H42B 109.7 . . ?
O269 C42 C68 109.8(10) . . ?
H42A C42 H42B 108.2 . . ?
C68 C42 H42A 109.7 . . ?
C68 C42 H42B 109.7 . . ?
O283 C43 H43A 109.4 . . ?
O283 C43 H43B 109.4 . . ?
O283 C43 C65 111.4(10) . . ?
H43A C43 H43B 108.0 . . ?
C65 C43 H43A 109.3 . . ?
C65 C43 H43B 109.4 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.5 . . ?
C62 C44 H44A 108.6 . . ?
C62 C44 H44B 108.6 . . ?
C62 C44 C45 114.7(13) . . ?
O307 C45 C44 105.1(12) . . ?
O307 C45 H45A 110.7 . . ?
O307 C45 H45B 110.7 . . ?
C44 C45 H45A 110.8 . . ?
C44 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
C67 O49 C41 131.3(15) . . ?
C31 C50 H50A 101.5 . . ?
C31 C50 H50B 101.6 . . ?
H50A C50 H50B 104.6 . . ?
C5AA C50 C31 142(2) . . ?
C5AA C50 H50A 101.5 . . ?
C5AA C50 H50B 101.5 . . ?
C16 C51 H51A 109.5 . . ?
C16 C51 H51B 109.5 . . ?
C16 C51 H51C 109.4 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C3BA C52 C10 108.4(16) . . ?
C3BA C52 C0CA 110(2) . . ?
C0CA C52 C10 95.5(15) . . ?
C24 C53 H53 109.3 . . ?
C24 C53 C95 100.2(17) . . ?
C56 C53 C24 113.6(18) . . ?
C56 C53 H53 109.3 . . ?
C56 C53 C95 115(2) . . ?
C95 C53 H53 109.3 . . ?
C36 C54 H54A 110.6 . . ?
C36 C54 H54B 110.6 . . ?
C37 C54 C36 105.8(16) . . ?
C37 C54 H54A 110.5 . . ?
C37 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
O288 C55 H55A 109.0 . . ?
O288 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
C0AA C55 O288 112.8(15) . . ?
C0AA C55 H55A 109.0 . . ?
C0AA C55 H55B 109.0 . . ?
O270 C57 H57A 108.5 . . ?
O270 C57 H57B 108.5 . . ?
O270 C57 C4BA 115.0(13) . . ?
H57A C57 H57B 107.5 . . ?
C4BA C57 H57A 108.6 . . ?
C4BA C57 H57B 108.5 . . ?
C35 C58 H58A 109.5 . . ?
C35 C58 H58B 109.5 . . ?
C35 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C37 C61 H61A 109.4 . . ?
C37 C61 H61B 109.5 . . ?
C37 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C44 C62 H62 106.9 . . ?
C44 C62 C63 114.6(17) . . ?
C63 C62 H62 106.9 . . ?
C89 C62 C44 110.8(15) . . ?
C89 C62 H62 106.8 . . ?
C89 C62 C63 110.5(19) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.4 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C43 C65 H65A 108.8 . . ?
C43 C65 H65B 108.7 . . ?
H65A C65 H65B 107.7 . . ?
C84 C65 C43 114.0(12) . . ?
C84 C65 H65A 108.8 . . ?
C84 C65 H65B 108.6 . . ?
O49 C67 H67A 106.4 . . ?
O49 C67 H67B 106.5 . . ?
O49 C67 C7BA 123.5(17) . . ?
H67A C67 H67B 106.5 . . ?
C7BA C67 H67A 106.5 . . ?
C7BA C67 H67B 106.5 . . ?
C42 C68 H68A 108.8 . . ?
C42 C68 H68B 108.9 . . ?
C42 C68 C2CA 113.7(14) . . ?
H68A C68 H68B 107.7 . . ?
C2CA C68 H68A 108.8 . . ?
C2CA C68 H68B 108.9 . . ?
C26 C71 H71 107.2 . . ?
C27 C71 C26 119.9(11) . . ?
C27 C71 H71 107.2 . . ?
C27 C71 C91 103.6(15) . . ?
C91 C71 C26 111.1(11) . . ?
C91 C71 H71 107.2 . . ?
C65 C84 H84A 111.6 . . ?
C65 C84 H84B 111.6 . . ?
C65 C84 C5CA 101.1(15) . . ?
H84A C84 H84B 109.3 . . ?
C5CA C84 H84A 111.5 . . ?
C5CA C84 H84B 111.6 . . ?
C62 C89 H89A 109.4 . . ?
C62 C89 H89B 109.4 . . ?
C62 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C71 C91 H91A 109.5 . . ?
C71 C91 H91B 109.5 . . ?
C71 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C50 C5AA H5AA 109.2 . . ?
C50 C5AA H5AB 109.2 . . ?
C50 C5AA C5BA 112(2) . . ?
H5AA C5AA H5AB 107.9 . . ?
C5BA C5AA H5AA 109.3 . . ?
C5BA C5AA H5AB 109.1 . . ?
C35 C110 H11A 109.5 . . ?
C35 C110 H11B 109.5 . . ?
C35 C110 H11C 109.4 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
H7AA C7AA H7AB 107.4 . . ?
C8AA C7AA H7AA 108.4 . . ?
C8AA C7AA H7AB 108.4 . . ?
C8AA C7AA C6AA 115.7(18) . . ?
C6AA C7AA H7AA 108.5 . . ?
C6AA C7AA H7AB 108.2 . . ?
C332 C3AA H3AA 112.4 . . ?
C332 C3AA C4AA 88.9(13) . . ?
C332 C3AA C161 108.1(15) . . ?
C4AA C3AA H3AA 112.4 . . ?
C161 C3AA H3AA 112.4 . . ?
C161 C3AA C4AA 120.3(12) . . ?
C57 C4BA C124 86(3) . . ?
C0DA C4BA C57 122(2) . . ?
C7AA C8AA H8AA 106.6 . . ?
C7AA C8AA H8AB 106.6 . . ?
C7AA C8AA C9AA 123(2) . . ?
H8AA C8AA H8AB 106.5 . . ?
C9AA C8AA H8AA 106.6 . . ?
C9AA C8AA H8AB 106.5 . . ?
C37 C2BA H2BA 112.0 . . ?
C37 C2BA H2BB 112.0 . . ?
C37 C2BA H2BC 112.0 . . ?
H2BA C2BA H2BB 106.8 . . ?
H2BA C2BA H2BC 106.8 . . ?
H2BB C2BA H2BC 106.8 . . ?
C52 C3BA H3BA 109.5 . . ?
C52 C3BA H3BB 109.5 . . ?
C52 C3BA H3BC 109.4 . . ?
H3BA C3BA H3BB 109.5 . . ?
H3BA C3BA H3BC 109.5 . . ?
H3BB C3BA H3BC 109.5 . . ?
C19 C6AA H6AA 110.0 . . ?
C19 C6AA H6AB 109.8 . . ?
C7AA C6AA C19 108.9(17) . . ?
C7AA C6AA H6AA 110.0 . . ?
C7AA C6AA H6AB 109.8 . . ?
H6AA C6AA H6AB 108.3 . . ?
C3AA C4AA H4AA 109.5 . . ?
C3AA C4AA H4AB 109.5 . . ?
C3AA C4AA H4AC 109.4 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C55 C0AA H0AA 110.6 . . ?
C55 C0AA H0AB 110.6 . . ?
C55 C0AA C4CA 106(2) . . ?
H0AA C0AA H0AB 108.7 . . ?
C4CA C0AA H0AA 110.7 . . ?
C4CA C0AA H0AB 110.5 . . ?
C3AA C161 H16A 109.4 . . ?
C3AA C161 H16B 109.5 . . ?
C3AA C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C35 C7BA C67 123(2) . . ?
C35 C7BA H7BA 106.5 . . ?
C35 C7BA H7BB 106.5 . . ?
C67 C7BA H7BA 106.5 . . ?
C67 C7BA H7BB 106.5 . . ?
H7BA C7BA H7BB 106.5 . . ?
C8AA C9AA H9AA 109.8 . . ?
C8AA C9AA H9AB 109.7 . . ?
H9AA C9AA H9AB 108.2 . . ?
C1DA C9AA C8AA 109(2) . . ?
C1DA C9AA H9AA 109.7 . . ?
C1DA C9AA H9AB 110.1 . . ?
H0BA C0BA H0BB 102.9 . . ?
C8CA C0BA H0BA 90.5 . . ?
C8CA C0BA H0BB 89.9 . . ?
C8CA C0BA C3DA 178(7) . . ?
C3DA C0BA H0BA 90.4 . . ?
C3DA C0BA H0BB 88.3 . . ?
C28 C8BA H8BA 109.1 . . ?
C28 C8BA H8BB 109.0 . . ?
H8BA C8BA H8BB 107.8 . . ?
C9BA C8BA C28 112.9(10) . . ?
C9BA C8BA H8BA 109.0 . . ?
C9BA C8BA H8BB 109.0 . . ?
C16 C1CA H1CA 109.4 . . ?
C16 C1CA H1CB 109.5 . . ?
C16 C1CA H1CC 109.5 . . ?
H1CA C1CA H1CB 109.5 . . ?
H1CA C1CA H1CC 109.5 . . ?
H1CB C1CA H1CC 109.5 . . ?
C8BA C9BA H9BA 109.4 . . ?
C8BA C9BA H9BB 109.5 . . ?
C8BA C9BA H9BC 109.5 . . ?
H9BA C9BA H9BB 109.5 . . ?
H9BA C9BA H9BC 109.5 . . ?
H9BB C9BA H9BC 109.5 . . ?
C309 C3CA H3CA 109.5 . . ?
C309 C3CA H3CB 109.5 . . ?
C309 C3CA H3CC 109.5 . . ?
H3CA C3CA H3CB 109.5 . . ?
H3CA C3CA H3CC 109.5 . . ?
H3CB C3CA H3CC 109.5 . . ?
C53 C56 H56A 109.4 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C95 H95A 109.6 . . ?
C53 C95 H95B 109.4 . . ?
C53 C95 H95C 109.4 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C2AA C2CA C68 88.8(10) . . ?
C4BA C124 H12A 93.8 . . ?
C4BA C124 H12B 94.1 . . ?
H12A C124 H12B 103.1 . . ?
C1BA C124 C4BA 167(7) . . ?
C1BA C124 H12A 93.4 . . ?
C1BA C124 H12B 94.6 . . ?
C5AA C5BA H5BA 112.1 . . ?
C5AA C5BA H5BB 111.9 . . ?
C5AA C5BA H5BC 112.2 . . ?
H5BA C5BA H5BB 106.8 . . ?
H5BA C5BA H5BC 106.8 . . ?
H5BB C5BA H5BC 106.7 . . ?
C52 C0CA H0CA 109.5 . . ?
C52 C0CA H0CB 109.5 . . ?
C52 C0CA H0CC 109.4 . . ?
H0CA C0CA H0CB 109.5 . . ?
H0CA C0CA H0CC 109.5 . . ?
H0CB C0CA H0CC 109.5 . . ?
C331 C8CA H8CA 104.1 . . ?
C331 C8CA H8CB 104.5 . . ?
C0BA C8CA C331 132(3) . . ?
C0BA C8CA H8CA 104.3 . . ?
C0BA C8CA H8CB 103.9 . . ?
H8CA C8CA H8CB 105.6 . . ?
C124 C1BA H1BA 112.7 . . ?
C124 C1BA H1BB 114.2 . . ?
C124 C1BA H1BC 114.2 . . ?
H1BA C1BA H1BB 105.3 . . ?
H1BA C1BA H1BC 104.8 . . ?
H1BB C1BA H1BC 104.8 . . ?
H1A C1 H1B 106.5 . . ?
H1A C1 H1C 106.2 . . ?
H1B C1 H1C 106.7 . . ?
C0DA C1 H1A 113.3 . . ?
C0DA C1 H1B 112.2 . . ?
C0DA C1 H1C 111.5 . . ?
C4BA C0DA C1 121(3) . . ?
C4BA C0DA H0DA 107.2 . . ?
C4BA C0DA H0DB 107.2 . . ?
C1 C0DA H0DA 106.3 . . ?
C1 C0DA H0DB 107.7 . . ?
H0DA C0DA H0DB 106.8 . . ?
C9AA C1DA H1DA 122.5 . . ?
C9AA C1DA H1DB 122.5 . . ?
C9AA C1DA H1DC 123.3 . . ?
H1DA C1DA H1DB 93.7 . . ?
H1DA C1DA H1DC 93.2 . . ?
H1DB C1DA H1DC 93.5 . . ?
C10 C1AA H1AA 94.0 . . ?
C2DA C1AA C10 127.2(18) . . ?
C2DA C1AA H1AA 94.0 . . ?
C2DA C1AA C7CA 123.2(14) . . ?
C7CA C1AA C10 108.2(13) . . ?
C7CA C1AA H1AA 94.0 . . ?
C1AA C2DA H2DA 109.5 . . ?
C1AA C2DA H2DB 109.4 . . ?
C1AA C2DA H2DC 109.5 . . ?
H2DA C2DA H2DB 109.5 . . ?
H2DA C2DA H2DC 109.5 . . ?
H2DB C2DA H2DC 109.5 . . ?
C1AA C7CA H7CA 109.5 . . ?
C1AA C7CA H7CB 109.4 . . ?
C1AA C7CA H7CC 109.5 . . ?
H7CA C7CA H7CB 109.5 . . ?
H7CA C7CA H7CC 109.5 . . ?
H7CB C7CA H7CC 109.5 . . ?
C0BA C3DA H3DA 129.7 . . ?
C0BA C3DA H3DB 127.4 . . ?
C0BA C3DA H3DC 123.7 . . ?
H3DA C3DA H3DB 86.8 . . ?
H3DA C3DA H3DC 86.0 . . ?
H3DB C3DA H3DC 90.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 F137 1.596(5) . ?
P001 F171 1.563(6) . ?
P001 F189 1.581(5) . ?
P001 F245 1.592(6) . ?
P001 F246 1.594(6) . ?
P001 F266 1.553(6) . ?
P002 F197 1.571(6) . ?
P002 F198 1.573(6) . ?
P002 F222 1.578(6) . ?
P002 F233 1.622(6) . ?
P002 F272 1.559(6) . ?
P002 F286 1.573(7) . ?
P003 F259 1.617(7) . ?
P003 F262 1.526(6) . ?
P003 F287 1.589(6) . ?
P003 F323 1.478(8) . ?
P003 F324 1.454(7) . ?
P003 F333 1.619(7) . ?
P004 F207 1.483(6) . ?
P004 F256 1.452(5) . ?
P004 F265 1.636(7) . ?
P004 F275 1.530(7) . ?
P004 F293 1.547(7) . ?
P004 F306 1.516(7) . ?
O005 C044 1.371(5) . ?
O005 C083 1.444(5) . ?
O006 C049 1.232(5) . ?
O007 C111 1.392(6) . ?
O007 C219 1.411(7) . ?
O008 C039 1.366(6) . ?
O008 C142 1.413(6) . ?
O009 C029 1.228(6) . ?
O010 C046 1.234(6) . ?
O011 C031 1.233(5) . ?
O012 C033 1.229(6) . ?
O013 C092 1.352(6) . ?
O013 C211 1.429(7) . ?
O014 C099 1.376(6) . ?
O014 C215 1.429(7) . ?
O015 C064 1.378(6) . ?
O015 C122 1.432(6) . ?
O016 C118 1.378(6) . ?
O016 C217 1.435(6) . ?
O017 C136 1.217(6) . ?
O018 C088 1.379(6) . ?
O018 C200 1.432(6) . ?
N019 H019 0.8600 . ?
N019 C029 1.370(6) . ?
N019 C076 1.386(6) . ?
N020 H020 0.8600 . ?
N020 C033 1.359(6) . ?
N020 C089 1.408(7) . ?
O021 C096 1.357(6) . ?
O021 C260 1.426(7) . ?
O022 C121 1.240(6) . ?
N023 H023 0.8600 . ?
N023 C046 1.352(6) . ?
N023 C058 1.405(6) . ?
O024 C043 1.356(6) . ?
O024 C181 1.417(6) . ?
N025 H025 0.8600 . ?
N025 C049 1.370(6) . ?
N025 C070 1.407(6) . ?
O026 C097 1.212(6) . ?
O027 C078 1.361(6) . ?
O027 C212 1.443(6) . ?
O028 C169 1.426(7) . ?
O028 C238 1.420(7) . ?
C029 C069 1.498(6) . ?
O030 C130 1.227(6) . ?
C031 N038 1.352(6) . ?
C031 C117 1.485(7) . ?
O032 C166 1.340(7) . ?
O032 C249 1.425(7) . ?
C033 C047 1.490(7) . ?
O034 C071 1.213(6) . ?
O035 C120 1.371(6) . ?
O035 C257 1.413(7) . ?
C036 C043 1.392(7) . ?
C036 N056 1.425(6) . ?
C036 C129 1.367(7) . ?
O037 C165 1.352(6) . ?
O037 C173 1.422(6) . ?
N038 C052 1.395(6) . ?
C039 C058 1.403(7) . ?
C039 C143 1.387(7) . ?
O040 C180 1.230(6) . ?
O041 C162 1.388(7) . ?
O041 C290 1.426(8) . ?
O042 C167 1.194(6) . ?
C043 C144 1.378(7) . ?
C044 C082 1.402(6) . ?
C044 C144 1.378(7) . ?
O045 C167 1.356(6) . ?
C046 C062 1.485(7) . ?
C047 C064 1.408(6) . ?
C047 C145 1.383(6) . ?
N048 H048 0.8600 . ?
N048 C097 1.372(6) . ?
N048 C101 1.382(7) . ?
C049 C082 1.484(7) . ?
N050 H050 0.8600 . ?
N050 C106 1.394(7) . ?
N050 C180 1.359(7) . ?
N051 H051 0.8600 . ?
N051 C121 1.344(6) . ?
N051 C168 1.417(6) . ?
C052 C096 1.410(7) . ?
C052 C104 1.380(7) . ?
C053 O063 1.352(6) . ?
C053 C106 1.427(7) . ?
C053 C138 1.353(8) . ?
O054 C132 1.365(7) . ?
O054 C239 1.432(7) . ?
O055 C179 1.420(6) . ?
O055 C231 1.411(7) . ?
N056 H056 0.8600 . ?
N056 C136 1.339(6) . ?
O057 C151 1.229(6) . ?
C058 C145 1.362(7) . ?
O059 C204 1.249(6) . ?
O060 C147 1.206(7) . ?
O061 C147 1.354(6) . ?
O061 C300 1.459(8) . ?
C062 C094 1.385(7) . ?
C062 C099 1.390(7) . ?
O063 C264 1.429(7) . ?
C064 C143 1.363(7) . ?
C065 C100 1.391(7) . ?
C065 C120 1.413(7) . ?
C065 C121 1.495(7) . ?
O066 C127 1.235(6) . ?
O067 C202 1.212(7) . ?
O068 C210 1.380(7) . ?
O068 C251 1.436(6) . ?
C069 C085 1.363(7) . ?
C069 C132 1.400(7) . ?
C070 C100 1.392(7) . ?
C070 C118 1.402(7) . ?
C071 N102 1.350(6) . ?
C071 C126 1.496(7) . ?
O072 C159 1.350(6) . ?
O072 C292 1.433(8) . ?
N073 H073 0.8600 . ?
N073 C131 1.387(7) . ?
N073 C151 1.375(7) . ?
O074 C123 1.345(7) . ?
O074 C281 1.432(7) . ?
O075 C150 1.382(6) . ?
O075 C228 1.445(7) . ?
C076 C087 1.394(7) . ?
C076 C092 1.408(7) . ?
O077 C224 1.354(8) . ?
O077 C268 1.440(8) . ?
C078 C168 1.411(7) . ?
C078 C241 1.382(7) . ?
C079 C097 1.478(7) . ?
C079 C104 1.387(7) . ?
C079 C134 1.412(7) . ?
O080 C194 1.344(7) . ?
O080 C316 1.426(9) . ?
O081 C177 1.346(7) . ?
O081 C255 1.438(7) . ?
C082 C129 1.412(6) . ?
C083 H08A 0.9700 . ?
C083 H08B 0.9700 . ?
C083 C179 1.502(7) . ?
N084 H084 0.8600 . ?
N084 C116 1.412(7) . ?
N084 C204 1.342(7) . ?
C085 H085 0.9300 . ?
C085 C106 1.382(6) . ?
N086 H086 0.8600 . ?
N086 C127 1.346(7) . ?
N086 C218 1.403(8) . ?
C087 H087 0.9300 . ?
C087 C108 1.400(6) . ?
C088 C117 1.410(6) . ?
C088 C174 1.383(8) . ?
C089 C165 1.415(7) . ?
C089 C187 1.383(7) . ?
N090 H090 0.8600 . ?
N090 C130 1.342(7) . ?
N090 C163 1.400(7) . ?
O091 C134 1.374(6) . ?
O091 C250 1.427(7) . ?
C092 C152 1.393(7) . ?
O093 C226 1.367(7) . ?
O093 C15 1.430(10) . ?
C094 H094 0.9300 . ?
C094 C119 1.372(7) . ?
C095 C136 1.515(7) . ?
C095 C166 1.428(8) . ?
C095 C221 1.381(8) . ?
C096 C178 1.393(7) . ?
O098 C202 1.343(7) . ?
C099 C149 1.397(7) . ?
C101 C148 1.376(8) . ?
C101 C224 1.425(8) . ?
N102 H102 0.8600 . ?
N102 C113 1.418(7) . ?
C103 H103 0.9300 . ?
C103 C113 1.363(7) . ?
C103 C117 1.405(7) . ?
C104 H104 0.9300 . ?
O105 C208 1.344(7) . ?
O105 C289 1.419(7) . ?
N107 C220 1.346(7) . ?
N107 C235 1.499(9) . ?
N107 C248 1.320(8) . ?
C108 C111 1.387(7) . ?
C108 C167 1.492(7) . ?
O109 C190 1.372(7) . ?
O109 C302 1.406(7) . ?
O110 C183 1.365(7) . ?
O110 C253 1.457(7) . ?
C111 C152 1.383(8) . ?
N112 H112 0.8600 . ?
N112 C119 1.424(7) . ?
N112 C147 1.339(8) . ?
C113 C183 1.409(7) . ?
O114 C229 1.387(7) . ?
O114 C294 1.440(9) . ?
C115 H115 0.9300 . ?
C115 C168 1.391(7) . ?
C115 C172 1.397(7) . ?
C116 C125 1.383(7) . ?
C116 C133 1.431(7) . ?
C118 C164 1.366(7) . ?
C119 C159 1.399(8) . ?
C120 C164 1.386(7) . ?
C122 C169 1.476(8) . ?
C123 C157 1.408(9) . ?
C123 C218 1.427(7) . ?
O124 C153 1.399(7) . ?
O124 C321 1.442(9) . ?
C125 H125 0.9300 . ?
C125 C126 1.406(7) . ?
C126 C226 1.399(7) . ?
C127 C182 1.503(8) . ?
O128 C247 1.384(8) . ?
O128 C295 1.440(8) . ?
C129 H129 0.9300 . ?
C130 C146 1.508(8) . ?
C131 C195 1.398(8) . ?
C131 C208 1.407(7) . ?
C132 C138 1.399(7) . ?
C133 O141 1.349(7) . ?
C133 C176 1.347(8) . ?
C134 C178 1.374(7) . ?
N135 C213 1.339(7) . ?
N135 C216 1.376(7) . ?
N135 C223 1.464(8) . ?
C138 H138 0.9300 . ?
O139 C170 1.371(7) . ?
O139 C267 1.434(9) . ?
C140 C162 1.407(7) . ?
C140 C180 1.478(8) . ?
C140 C185 1.423(8) . ?
O141 C285 1.448(7) . ?
C142 H14A 0.9700 . ?
C142 H14B 0.9700 . ?
C142 C193 1.500(8) . ?
C143 H143 0.9300 . ?
C144 H144 0.9300 . ?
C145 H145 0.9300 . ?
C146 C187 1.372(7) . ?
C146 C210 1.404(7) . ?
C148 H148 0.9300 . ?
C148 C155 1.389(7) . ?
C149 H149 0.9300 . ?
C149 C159 1.380(8) . ?
C150 C172 1.392(7) . ?
C150 C241 1.377(7) . ?
C151 C172 1.476(7) . ?
C152 H152 0.9300 . ?
C153 C154 1.400(8) . ?
C153 C201 1.352(8) . ?
C154 C175 1.400(7) . ?
C154 C204 1.503(7) . ?
C155 C170 1.410(9) . ?
C155 C202 1.466(9) . ?
C156 H156 0.9300 . ?
C156 C205 1.368(9) . ?
C156 C236 1.377(9) . ?
C157 H157 0.9300 . ?
C157 C162 1.368(8) . ?
C158 H158 0.9300 . ?
C158 C191 1.384(8) . ?
C158 C220 1.383(9) . ?
C160 C191 1.486(9) . ?
C160 C196 1.411(9) . ?
C160 C237 1.342(8) . ?
O161 C194 1.207(7) . ?
C163 C175 1.387(7) . ?
C163 C177 1.402(8) . ?
C165 C209 1.378(8) . ?
C166 C206 1.404(8) . ?
C170 C230 1.366(9) . ?
C173 H17E 0.9600 . ?
C173 H17F 0.9600 . ?
C173 H17G 0.9600 . ?
C174 H174 0.9300 . ?
C174 C183 1.370(8) . ?
C175 H175 0.9300 . ?
C176 H176 0.9300 . ?
C176 C226 1.397(8) . ?
C177 C201 1.406(8) . ?
C178 H178 0.9300 . ?
C179 H17A 0.9700 . ?
C179 H17B 0.9700 . ?
C181 H18A 0.9700 . ?
C181 H18B 0.9700 . ?
C181 C282 1.503(9) . ?
C182 C190 1.399(8) . ?
C182 C195 1.393(7) . ?
O184 C193 1.400(7) . ?
O184 C320 1.424(8) . ?
C185 H185 0.9300 . ?
C185 C218 1.341(8) . ?
C186 H186 0.9300 . ?
C186 C190 1.375(9) . ?
C186 C208 1.386(8) . ?
C187 H187 0.9300 . ?
C188 C221 1.387(7) . ?
C188 N225 1.384(8) . ?
C188 C229 1.392(9) . ?
C191 C240 1.397(8) . ?
N192 C254 1.358(8) . ?
N192 C273 1.357(9) . ?
N192 C326 1.504(10) . ?
C193 H19A 0.9700 . ?
C193 H19B 0.9700 . ?
C194 N225 1.352(9) . ?
C195 H195 0.9300 . ?
C196 H196 0.9300 . ?
C196 C254 1.371(9) . ?
C199 C205 1.503(9) . ?
C199 C214 1.387(8) . ?
C199 C232 1.385(8) . ?
C200 H20A 0.9700 . ?
C200 H20B 0.9700 . ?
C200 C284 1.507(9) . ?
C201 H201 0.9300 . ?
N203 C236 1.312(8) . ?
N203 C244 1.286(9) . ?
N203 C334 1.503(11) . ?
C205 C252 1.378(8) . ?
C206 H206 0.9300 . ?
C206 C229 1.356(9) . ?
C209 H209 0.9300 . ?
C209 C210 1.385(8) . ?
C211 H21A 0.9700 . ?
C211 H21B 0.9700 . ?
C211 C311 1.485(9) . ?
C212 H21C 0.9700 . ?
C212 H21D 0.9700 . ?
C212 C234 1.488(10) . ?
C213 H213 0.9300 . ?
C213 C214 1.336(9) . ?
C214 H214 0.9300 . ?
C215 H21J 0.9600 . ?
C215 H21K 0.9600 . ?
C215 H21L 0.9600 . ?
C216 H216 0.9300 . ?
C216 C232 1.371(9) . ?
C217 H21E 0.9600 . ?
C217 H21F 0.9600 . ?
C217 H21G 0.9600 . ?
C219 H21H 0.9700 . ?
C219 H21I 0.9700 . ?
C219 C247 1.498(8) . ?
C220 H220 0.9300 . ?
C221 H221 0.9300 . ?
C223 H22C 0.9700 . ?
C223 H22D 0.9700 . ?
C223 C277 1.500(9) . ?
C224 C230 1.373(8) . ?
N225 H225 0.8600 . ?
O227 C282 1.398(9) . ?
O227 C7 1.450(10) . ?
C228 H22A 0.9700 . ?
C228 H22B 0.9700 . ?
C228 C263 1.481(8) . ?
C230 H230 0.9300 . ?
C231 H23A 0.9700 . ?
C231 H23B 0.9700 . ?
C231 C279 1.522(11) . ?
C232 H232 0.9300 . ?
C234 H23C 0.9700 . ?
C234 H23D 0.9700 . ?
C234 O242 1.404(9) . ?
C235 H23J 0.9700 . ?
C235 H23K 0.9700 . ?
C235 C305 1.496(11) . ?
C236 H236 0.9300 . ?
C237 H237 0.9300 . ?
C237 C273 1.318(10) . ?
C238 H23H 0.9700 . ?
C238 H23I 0.9700 . ?
C238 C276 1.498(10) . ?
C239 H23E 0.9600 . ?
C239 H23F 0.9600 . ?
C239 H23G 0.9600 . ?
C240 H240 0.9300 . ?
C240 C248 1.358(10) . ?
C241 H241 0.9300 . ?
O242 C308 1.286(10) . ?
O243 C263 1.416(9) . ?
O243 C327 1.443(9) . ?
C244 H244 0.9300 . ?
C244 C252 1.399(10) . ?
C247 H24A 0.9700 . ?
C247 H24B 0.9700 . ?
C248 H248 0.9300 . ?
C249 H24C 0.9600 . ?
C249 H24D 0.9600 . ?
C249 H24E 0.9600 . ?
C250 H25G 0.9600 . ?
C250 H25H 0.9600 . ?
C250 H25I 0.9600 . ?
C251 H25J 0.9600 . ?
C251 H25K 0.9600 . ?
C251 H25L 0.9600 . ?
C252 H252 0.9300 . ?
C253 H25M 0.9700 . ?
C253 H25N 0.9700 . ?
C253 C322 1.473(10) . ?
C254 H254 0.9300 . ?
C255 H25O 0.9700 . ?
C255 H25P 0.9700 . ?
C255 C271 1.527(9) . ?
C257 H25A 0.9600 . ?
C257 H25B 0.9600 . ?
C257 H25C 0.9600 . ?
O258 C328 1.440(12) . ?
O258 C38 1.434(12) . ?
C260 H26H 0.9600 . ?
C260 H26I 0.9600 . ?
C260 H26J 0.9600 . ?
O261 C315 1.403(10) . ?
O261 C322 1.419(12) . ?
C263 H26A 0.9700 . ?
C263 H26B 0.9700 . ?
C264 H26C 0.9600 . ?
C264 H26D 0.9600 . ?
C264 H26E 0.9600 . ?
C267 H26K 0.9700 . ?
C267 H26L 0.9700 . ?
C267 C328 1.470(12) . ?
C268 H26M 0.9700 . ?
C268 H26N 0.9700 . ?
C268 C310 1.454(12) . ?
O269 C271 1.381(9) . ?
O269 C42 1.412(11) . ?
O270 C311 1.400(11) . ?
O270 C57 1.348(12) . ?
C271 H27F 0.9700 . ?
C271 H27G 0.9700 . ?
C273 H273 0.9300 . ?
C276 H27H 0.9700 . ?
C276 H27I 0.9700 . ?
C276 C22 1.523(10) . ?
C277 H27J 0.9700 . ?
C277 H27K 0.9700 . ?
C277 C291 1.500(11) . ?
C278 C298 1.384(11) . ?
C278 C300 1.486(9) . ?
C278 C304 1.375(10) . ?
C279 H27A 0.9700 . ?
C279 H27B 0.9700 . ?
C279 C4 1.447(11) . ?
C280 C296 1.429(12) . ?
C280 C316 1.471(10) . ?
C280 C319 1.386(11) . ?
C281 H28A 0.9700 . ?
C281 H28B 0.9700 . ?
C281 C317 1.531(11) . ?
C282 H28C 0.9700 . ?
C282 H28D 0.9700 . ?
O283 C284 1.349(10) . ?
O283 C43 1.358(11) . ?
C284 H28H 0.9700 . ?
C284 H28I 0.9700 . ?
C285 H28J 0.9600 . ?
C285 H28K 0.9600 . ?
C285 H28L 0.9600 . ?
O288 C310 1.365(11) . ?
O288 C55 1.376(14) . ?
C289 H28E 0.9600 . ?
C289 H28F 0.9600 . ?
C289 H28G 0.9600 . ?
C290 H29A 0.9700 . ?
C290 H29B 0.9700 . ?
C290 C41 1.594(15) . ?
C291 H29K 0.9700 . ?
C291 H29L 0.9700 . ?
C291 C12 1.513(13) . ?
C292 H29H 0.9600 . ?
C292 H29I 0.9600 . ?
C292 H29J 0.9600 . ?
C294 H29C 0.9600 . ?
C294 H29D 0.9600 . ?
C294 H29E 0.9600 . ?
C295 H29F 0.9700 . ?
C295 H29G 0.9700 . ?
C295 C10 1.393(14) . ?
C296 H296 0.9300 . ?
C296 C313 1.346(12) . ?
C297 H297 0.9300 . ?
C297 C303 1.371(11) . ?
C297 C329 1.344(12) . ?
C298 H298 0.9300 . ?
C298 C303 1.390(10) . ?
O299 C5 1.452(12) . ?
O299 C36 1.341(14) . ?
C300 H30F 0.9700 . ?
C300 H30G 0.9700 . ?
C301 H30J 0.9700 . ?
C301 H30K 0.9700 . ?
C301 C325 1.481(14) . ?
C301 C3 1.512(13) . ?
C302 H30A 0.9600 . ?
C302 H30B 0.9600 . ?
C302 H30C 0.9600 . ?
C303 H303 0.9300 . ?
C304 H304 0.9300 . ?
C304 C329 1.348(10) . ?
C305 H30H 0.9700 . ?
C305 H30I 0.9700 . ?
C305 C318 1.549(12) . ?
O307 C317 1.390(12) . ?
O307 C45 1.437(14) . ?
C308 H30D 0.9700 . ?
C308 H30E 0.9700 . ?
C308 C17 1.590(13) . ?
C309 H309 0.9800 . ?
C309 C314 1.498(13) . ?
C309 C335 1.456(16) . ?
C309 C3CA 1.537(19) . ?
C310 H31J 0.9700 . ?
C310 H31K 0.9700 . ?
C311 H31A 0.9700 . ?
C311 H31B 0.9700 . ?
C312 H31C 0.9600 . ?
C312 H31D 0.9600 . ?
C312 H31E 0.9600 . ?
C312 C4 1.565(14) . ?
C313 H313 0.9300 . ?
C313 C13 1.362(13) . ?
C314 H31L 0.9700 . ?
C314 H31M 0.9700 . ?
C314 C320 1.516(12) . ?
C315 H31N 0.9700 . ?
C315 H31O 0.9700 . ?
C315 C11 1.437(15) . ?
C316 H31F 0.9700 . ?
C316 H31G 0.9700 . ?
C317 H31H 0.9700 . ?
C317 H31I 0.9700 . ?
C318 H31P 0.9700 . ?
C318 H31Q 0.9700 . ?
C318 C330 1.509(13) . ?
C319 H319 0.9300 . ?
C319 C30 1.307(12) . ?
C320 H32C 0.9700 . ?
C320 H32D 0.9700 . ?
C321 H32E 0.9700 . ?
C321 H32F 0.9700 . ?
C321 C5 1.327(13) . ?
C322 H32G 0.9700 . ?
C322 H32H 0.9700 . ?
C325 H32M 0.9700 . ?
C325 H32N 0.9700 . ?
C325 C2 1.565(13) . ?
C326 H32K 0.9700 . ?
C326 H32L 0.9700 . ?
C326 C9 1.349(13) . ?
C327 H32A 0.9700 . ?
C327 H32B 0.9700 . ?
C327 C332 1.406(15) . ?
C328 H32I 0.9700 . ?
C328 H32J 0.9700 . ?
C329 H329 0.9300 . ?
C330 H33F 0.9700 . ?
C330 H33G 0.9700 . ?
C330 C18 1.541(14) . ?
C331 H33H 0.9700 . ?
C331 H33I 0.9700 . ?
C331 C19 1.649(17) . ?
C331 C8CA 1.546(18) . ?
C332 H33A 0.9700 . ?
C332 H33B 0.9700 . ?
C332 C3AA 1.53(2) . ?
C334 H33J 0.9700 . ?
C334 H33K 0.9700 . ?
C334 C8 1.644(13) . ?
C335 H33C 0.9600 . ?
C335 H33D 0.9600 . ?
C335 H33E 0.9600 . ?
C22 H22 0.9800 . ?
C22 C6 1.515(14) . ?
C22 C20 1.415(16) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C14 1.552(17) . ?
C4 H4 0.9800 . ?
C4 C40 1.264(17) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C26 1.383(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C32 1.385(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C19 1.602(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C52 1.490(15) . ?
C10 C1AA 1.575(16) . ?
C11 H11D 0.9700 . ?
C11 H11E 0.9700 . ?
C11 C16 1.529(13) . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C31 1.454(17) . ?
C13 H13 0.9300 . ?
C13 C30 1.387(14) . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 C32 1.606(16) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C51 1.549(18) . ?
C16 C1CA 1.574(19) . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17 C21 1.461(15) . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 C28 1.496(15) . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 H19E 0.9700 . ?
C19 H19F 0.9700 . ?
C19 C6AA 1.588(18) . ?
C20 H20C 0.9600 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C21 H21 0.9800 . ?
C21 C25 1.575(17) . ?
C21 C39 1.485(17) . ?
C24 H24F 0.9700 . ?
C24 H24G 0.9700 . ?
C24 C38 1.405(18) . ?
C24 C53 1.48(2) . ?
C25 H25D 0.9600 . ?
C25 H25E 0.9600 . ?
C25 H25F 0.9600 . ?
C26 H26F 0.9700 . ?
C26 H26G 0.9700 . ?
C26 C71 1.639(18) . ?
C27 H27C 0.9600 . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 C71 1.55(2) . ?
C28 H28M 0.9700 . ?
C28 H28N 0.9700 . ?
C28 C8BA 1.531(15) . ?
C30 H30 0.9300 . ?
C31 H31R 0.9700 . ?
C31 H31S 0.9700 . ?
C31 C50 1.543(15) . ?
C32 H32O 0.9700 . ?
C32 H32P 0.9700 . ?
C35 H35 0.9800 . ?
C35 C58 1.41(3) . ?
C35 C110 1.47(5) . ?
C35 C7BA 1.32(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C54 1.508(15) . ?
C37 H37 0.9800 . ?
C37 C54 1.464(16) . ?
C37 C61 1.489(16) . ?
C37 C2BA 1.533(17) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 O49 1.29(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C68 1.508(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C65 1.545(14) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.60(2) . ?
C44 C62 1.447(19) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
O49 C67 1.26(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C5AA 1.485(18) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C3BA 1.459(18) . ?
C52 C0CA 1.482(18) . ?
C53 H53 0.9800 . ?
C53 C56 1.47(3) . ?
C53 C95 1.52(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C0AA 1.37(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C4BA 1.54(2) . ?
C58 H58A 0.9602 . ?
C58 H58B 0.9602 . ?
C58 H58C 0.9602 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62 0.9800 . ?
C62 C63 1.48(2) . ?
C62 C89 1.40(2) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C84 1.504(14) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C7BA 1.52(3) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C2CA 1.557(17) . ?
C71 H71 0.9800 . ?
C71 C91 1.57(2) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C5CA 1.557(13) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C5AA H5AA 0.9700 . ?
C5AA H5AB 0.9700 . ?
C5AA C5BA 1.563(14) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C7AA H7AA 0.9700 . ?
C7AA H7AB 0.9700 . ?
C7AA C8AA 1.520(18) . ?
C7AA C6AA 1.526(19) . ?
C3AA H3AA 0.9800 . ?
C3AA C4AA 1.590(15) . ?
C3AA C161 1.556(15) . ?
C4BA C124 1.559(14) . ?
C4BA C0DA 1.47(3) . ?
C8AA H8AA 0.9700 . ?
C8AA H8AB 0.9700 . ?
C8AA C9AA 1.71(4) . ?
C2BA H2BA 0.9859 . ?
C2BA H2BB 0.9858 . ?
C2BA H2BC 0.9859 . ?
C3BA H3BA 0.9600 . ?
C3BA H3BB 0.9600 . ?
C3BA H3BC 0.9600 . ?
C6AA H6AA 0.9700 . ?
C6AA H6AB 0.9700 . ?
C4AA H4AA 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C4CA 1.563(19) . ?
C161 H16A 0.9600 . ?
C161 H16B 0.9600 . ?
C161 H16C 0.9600 . ?
C2AA C2CA 1.550(14) . ?
C7BA H7BA 0.9700 . ?
C7BA H7BB 0.9700 . ?
C9AA H9AA 0.9700 . ?
C9AA H9AB 0.9700 . ?
C9AA C1DA 1.46(4) . ?
C0BA H0BA 0.9700 . ?
C0BA H0BB 0.9700 . ?
C0BA C8CA 1.538(19) . ?
C0BA C3DA 1.56(2) . ?
C8BA H8BA 0.9700 . ?
C8BA H8BB 0.9700 . ?
C8BA C9BA 1.509(18) . ?
C1CA H1CA 0.9600 . ?
C1CA H1CB 0.9600 . ?
C1CA H1CC 0.9600 . ?
C9BA H9BA 0.9600 . ?
C9BA H9BB 0.9600 . ?
C9BA H9BC 0.9600 . ?
C3CA H3CA 0.9600 . ?
C3CA H3CB 0.9600 . ?
C3CA H3CC 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C124 H12A 0.9700 . ?
C124 H12B 0.9700 . ?
C124 C1BA 1.56(2) . ?
C5BA H5BA 0.9871 . ?
C5BA H5BB 0.9867 . ?
C5BA H5BC 0.9874 . ?
C0CA H0CA 0.9600 . ?
C0CA H0CB 0.9600 . ?
C0CA H0CC 0.9600 . ?
C8CA H8CA 0.9700 . ?
C8CA H8CB 0.9700 . ?
C1BA H1BA 1.0005 . ?
C1BA H1BB 1.0060 . ?
C1BA H1BC 1.0061 . ?
C1 H1A 0.9923 . ?
C1 H1B 0.9895 . ?
C1 H1C 0.9873 . ?
C1 C0DA 1.55(5) . ?
C0DA H0DA 0.9700 . ?
C0DA H0DB 0.9700 . ?
C1DA H1DA 1.0856 . ?
C1DA H1DB 1.0857 . ?
C1DA H1DC 1.0923 . ?
C1AA H1AA 0.9800 . ?
C1AA C2DA 1.506(17) . ?
C1AA C7CA 1.561(16) . ?
C2DA H2DA 0.9600 . ?
C2DA H2DB 0.9600 . ?
C2DA H2DC 0.9600 . ?
C7CA H7CA 0.9600 . ?
C7CA H7CB 0.9600 . ?
C7CA H7CC 0.9600 . ?
C3DA H3DA 1.1734 . ?
C3DA H3DB 1.1462 . ?
C3DA H3DC 1.1074 . ?
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
O005 C044 C082 C049 1.3(7) . . . . ?
O005 C044 C082 C129 179.6(4) . . . . ?
O005 C044 C144 C043 -178.7(4) . . . . ?
O005 C083 C179 O055 -177.8(4) . . . . ?
O006 C049 C082 C044 -178.2(5) . . . . ?
O006 C049 C082 C129 3.5(7) . . . . ?
O007 C111 C152 C092 179.3(4) . . . . ?
O007 C219 C247 O128 -75.1(6) . . . . ?
O008 C039 C058 N023 1.0(6) . . . . ?
O008 C039 C058 C145 179.5(4) . . . . ?
O008 C039 C143 C064 179.6(5) . . . . ?
O008 C142 C193 O184 177.8(5) . . . . ?
O009 C029 C069 C085 2.4(7) . . . . ?
O009 C029 C069 C132 -179.9(5) . . . . ?
O010 C046 C062 C094 -11.4(7) . . . . ?
O010 C046 C062 C099 169.6(5) . . . . ?
O011 C031 N038 C052 -5.7(8) . . . . ?
O011 C031 C117 C088 -178.7(5) . . . . ?
O011 C031 C117 C103 3.2(7) . . . . ?
O012 C033 C047 C064 -179.7(5) . . . . ?
O012 C033 C047 C145 -0.5(7) . . . . ?
O013 C092 C152 C111 178.0(5) . . . . ?
O013 C211 C311 O270 -67.4(8) . . . . ?
O014 C099 C149 C159 178.0(5) . . . . ?
O015 C064 C143 C039 179.9(4) . . . . ?
O015 C122 C169 O028 177.0(4) . . . . ?
O016 C118 C164 C120 177.9(5) . . . . ?
O018 C088 C117 C031 2.4(8) . . . . ?
O018 C088 C117 C103 -179.6(4) . . . . ?
O018 C088 C174 C183 -179.8(6) . . . . ?
O018 C200 C284 O283 -77.4(7) . . . . ?
N019 C029 C069 C085 -179.1(4) . . . . ?
N019 C029 C069 C132 -1.5(7) . . . . ?
N019 C076 C087 C108 178.9(4) . . . . ?
N019 C076 C092 O013 2.6(6) . . . . ?
N019 C076 C092 C152 -176.9(4) . . . . ?
N020 C033 C047 C064 1.6(7) . . . . ?
N020 C033 C047 C145 -179.2(4) . . . . ?
N020 C089 C165 O037 -2.8(7) . . . . ?
N020 C089 C165 C209 177.5(5) . . . . ?
N020 C089 C187 C146 -178.3(5) . . . . ?
O021 C096 C178 C134 -178.1(5) . . . . ?
N023 C046 C062 C094 168.2(4) . . . . ?
N023 C046 C062 C099 -10.8(7) . . . . ?
N023 C058 C145 C047 -179.8(4) . . . . ?
O024 C043 C144 C044 179.8(4) . . . . ?
O024 C181 C282 O227 158.6(6) . . . . ?
N025 C049 C082 C044 2.6(8) . . . . ?
N025 C049 C082 C129 -175.7(4) . . . . ?
N025 C070 C100 C065 -177.8(5) . . . . ?
N025 C070 C118 O016 -0.1(7) . . . . ?
N025 C070 C118 C164 -179.6(5) . . . . ?
O027 C078 C168 N051 1.7(7) . . . . ?
O027 C078 C168 C115 -178.3(5) . . . . ?
O027 C078 C241 C150 179.2(5) . . . . ?
O027 C212 C234 O242 67.7(7) . . . . ?
O028 C238 C276 C22 174.3(7) . . . . ?
C029 N019 C076 C087 -6.4(8) . . . . ?
C029 N019 C076 C092 174.3(4) . . . . ?
C029 C069 C085 C106 178.1(4) . . . . ?
C029 C069 C132 O054 2.7(8) . . . . ?
C029 C069 C132 C138 -177.7(5) . . . . ?
O030 C130 C146 C187 -3.9(8) . . . . ?
O030 C130 C146 C210 174.5(6) . . . . ?
C031 N038 C052 C096 177.4(5) . . . . ?
C031 N038 C052 C104 -3.7(8) . . . . ?
O032 C166 C206 C229 -179.8(5) . . . . ?
C033 N020 C089 C165 -175.9(5) . . . . ?
C033 N020 C089 C187 2.4(9) . . . . ?
C033 C047 C064 O015 0.4(7) . . . . ?
C033 C047 C064 C143 -179.7(5) . . . . ?
C033 C047 C145 C058 178.6(4) . . . . ?
O034 C071 N102 C113 -7.0(9) . . . . ?
O034 C071 C126 C125 3.4(8) . . . . ?
O034 C071 C126 C226 -179.6(6) . . . . ?
O035 C120 C164 C118 179.4(6) . . . . ?
C036 C043 C144 C044 -2.3(7) . . . . ?
C036 N056 C136 O017 -0.4(8) . . . . ?
C036 N056 C136 C095 177.4(4) . . . . ?
O037 C165 C209 C210 -178.1(5) . . . . ?
N038 C031 C117 C088 1.0(8) . . . . ?
N038 C031 C117 C103 -177.1(4) . . . . ?
N038 C052 C096 O021 -3.2(6) . . . . ?
N038 C052 C096 C178 177.1(5) . . . . ?
N038 C052 C104 C079 -177.9(5) . . . . ?
C039 O008 C142 C193 -176.0(5) . . . . ?
C039 C058 C145 C047 1.9(7) . . . . ?
O041 C290 C41 O49 66.4(17) . . . . ?
C043 O024 C181 C282 -175.2(5) . . . . ?
C043 C036 N056 C136 172.6(5) . . . . ?
C043 C036 C129 C082 0.2(7) . . . . ?
C044 O005 C083 C179 178.7(4) . . . . ?
C044 C082 C129 C036 0.5(7) . . . . ?
C046 N023 C058 C039 -167.6(4) . . . . ?
C046 N023 C058 C145 14.0(7) . . . . ?
C046 C062 C094 C119 179.8(4) . . . . ?
C046 C062 C099 O014 1.7(8) . . . . ?
C046 C062 C099 C149 -178.5(5) . . . . ?
C047 C064 C143 C039 0.0(8) . . . . ?
N048 C101 C148 C155 178.1(5) . . . . ?
N048 C101 C224 O077 -0.2(7) . . . . ?
N048 C101 C224 C230 179.0(5) . . . . ?
C049 N025 C070 C100 -8.2(8) . . . . ?
C049 N025 C070 C118 174.7(5) . . . . ?
C049 C082 C129 C036 178.9(4) . . . . ?
C052 C096 C178 C134 1.5(8) . . . . ?
O054 C132 C138 C053 -179.2(5) . . . . ?
O055 C231 C279 C4 -169.9(9) . . . . ?
N056 C036 C043 O024 -2.1(6) . . . . ?
N056 C036 C043 C144 179.9(4) . . . . ?
N056 C036 C129 C082 -178.9(4) . . . . ?
O057 C151 C172 C115 -4.5(8) . . . . ?
O057 C151 C172 C150 175.5(6) . . . . ?
C058 N023 C046 O010 0.5(7) . . . . ?
C058 N023 C046 C062 -179.0(4) . . . . ?
C058 C039 C143 C064 -0.3(8) . . . . ?
C062 C094 C119 N112 177.6(5) . . . . ?
C062 C094 C119 C159 -1.0(8) . . . . ?
C062 C099 C149 C159 -1.8(8) . . . . ?
O063 C053 C106 N050 -2.0(7) . . . . ?
O063 C053 C106 C085 -177.9(4) . . . . ?
O063 C053 C138 C132 178.0(5) . . . . ?
C064 O015 C122 C169 -173.7(4) . . . . ?
C064 C047 C145 C058 -2.1(7) . . . . ?
C065 C120 C164 C118 -0.1(9) . . . . ?
O066 C127 C182 C190 177.2(6) . . . . ?
O066 C127 C182 C195 -0.8(9) . . . . ?
C069 C085 C106 N050 -176.9(5) . . . . ?
C069 C085 C106 C053 -1.3(7) . . . . ?
C069 C132 C138 C053 1.2(8) . . . . ?
C070 N025 C049 O006 -2.4(8) . . . . ?
C070 N025 C049 C082 176.7(5) . . . . ?
C070 C118 C164 C120 -2.7(9) . . . . ?
C071 N102 C113 C103 10.0(10) . . . . ?
C071 N102 C113 C183 -167.4(6) . . . . ?
C071 C126 C226 O093 2.4(10) . . . . ?
C071 C126 C226 C176 -177.0(6) . . . . ?
N073 C131 C195 C182 179.6(6) . . . . ?
N073 C131 C208 O105 -0.3(8) . . . . ?
N073 C131 C208 C186 179.9(6) . . . . ?
N073 C151 C172 C115 175.6(5) . . . . ?
N073 C151 C172 C150 -4.4(9) . . . . ?
O074 C123 C157 C162 179.5(6) . . . . ?
O074 C123 C218 N086 -1.5(8) . . . . ?
O074 C123 C218 C185 -180.0(6) . . . . ?
O074 C281 C317 O307 71.1(9) . . . . ?
O075 C150 C172 C115 -178.2(5) . . . . ?
O075 C150 C172 C151 1.8(9) . . . . ?
O075 C150 C241 C078 177.5(5) . . . . ?
O075 C228 C263 O243 -70.3(7) . . . . ?
C076 N019 C029 O009 1.5(7) . . . . ?
C076 N019 C029 C069 -176.9(4) . . . . ?
C076 C087 C108 C111 -1.3(7) . . . . ?
C076 C087 C108 C167 176.3(4) . . . . ?
C076 C092 C152 C111 -2.4(7) . . . . ?
O077 C224 C230 C170 -176.2(5) . . . . ?
O077 C268 C310 O288 -70.1(9) . . . . ?
C078 O027 C212 C234 74.5(7) . . . . ?
C079 C134 C178 C096 -0.3(8) . . . . ?
O080 C194 N225 C188 176.5(5) . . . . ?
O081 C177 C201 C153 178.3(6) . . . . ?
O081 C255 C271 O269 -179.0(6) . . . . ?
C082 C044 C144 C043 2.9(7) . . . . ?
C083 O005 C044 C082 -172.7(4) . . . . ?
C083 O005 C044 C144 8.8(6) . . . . ?
N084 C116 C125 C126 -178.2(5) . . . . ?
N084 C116 C133 O141 -3.9(8) . . . . ?
N084 C116 C133 C176 178.3(6) . . . . ?
C085 C069 C132 O054 -179.6(5) . . . . ?
C085 C069 C132 C138 0.0(7) . . . . ?
N086 C127 C182 C190 -5.9(10) . . . . ?
N086 C127 C182 C195 176.1(6) . . . . ?
C087 C076 C092 O013 -176.7(4) . . . . ?
C087 C076 C092 C152 3.8(7) . . . . ?
C087 C108 C111 O007 -177.5(4) . . . . ?
C087 C108 C111 C152 2.8(7) . . . . ?
C087 C108 C167 O042 -4.9(7) . . . . ?
C087 C108 C167 O045 174.8(4) . . . . ?
C088 O018 C200 C284 -178.1(5) . . . . ?
C088 C174 C183 O110 -176.6(6) . . . . ?
C088 C174 C183 C113 -0.6(10) . . . . ?
C089 N020 C033 O012 -1.8(8) . . . . ?
C089 N020 C033 C047 176.8(5) . . . . ?
C089 C165 C209 C210 1.6(9) . . . . ?
N090 C130 C146 C187 174.7(6) . . . . ?
N090 C130 C146 C210 -6.8(9) . . . . ?
N090 C163 C175 C154 -176.5(5) . . . . ?
N090 C163 C177 O081 -2.9(8) . . . . ?
N090 C163 C177 C201 176.1(5) . . . . ?
O091 C134 C178 C096 179.6(5) . . . . ?
C092 O013 C211 C311 -177.1(6) . . . . ?
C092 C076 C087 C108 -1.8(7) . . . . ?
C094 C062 C099 O014 -177.3(4) . . . . ?
C094 C062 C099 C149 2.5(7) . . . . ?
C094 C119 C159 O072 -178.8(5) . . . . ?
C094 C119 C159 C149 1.7(8) . . . . ?
C095 C166 C206 C229 -0.5(8) . . . . ?
C096 C052 C104 C079 1.0(7) . . . . ?
C097 N048 C101 C148 12.7(8) . . . . ?
C097 N048 C101 C224 -169.0(5) . . . . ?
C097 C079 C104 C052 -178.9(4) . . . . ?
C097 C079 C134 O091 -1.5(8) . . . . ?
C097 C079 C134 C178 178.3(5) . . . . ?
C099 C062 C094 C119 -1.1(7) . . . . ?
C099 C149 C159 O072 -179.8(5) . . . . ?
C099 C149 C159 C119 -0.3(8) . . . . ?
C100 C065 C120 O035 -177.1(5) . . . . ?
C100 C065 C120 C164 2.4(8) . . . . ?
C100 C065 C121 O022 2.9(8) . . . . ?
C100 C065 C121 N051 -175.7(5) . . . . ?
C100 C070 C118 O016 -177.4(5) . . . . ?
C100 C070 C118 C164 3.1(8) . . . . ?
C101 N048 C097 O026 -0.7(8) . . . . ?
C101 N048 C097 C079 177.3(5) . . . . ?
C101 C148 C155 C170 0.8(8) . . . . ?
C101 C148 C155 C202 -176.6(5) . . . . ?
C101 C224 C230 C170 4.8(9) . . . . ?
N102 C071 C126 C125 -175.6(5) . . . . ?
N102 C071 C126 C226 1.4(9) . . . . ?
N102 C113 C183 O110 -8.1(8) . . . . ?
N102 C113 C183 C174 175.6(6) . . . . ?
C103 C113 C183 O110 174.3(6) . . . . ?
C103 C113 C183 C174 -2.1(9) . . . . ?
C104 C052 C096 O021 177.8(4) . . . . ?
C104 C052 C096 C178 -1.9(7) . . . . ?
C104 C079 C097 O026 -0.3(7) . . . . ?
C104 C079 C097 N048 -178.3(4) . . . . ?
C104 C079 C134 O091 179.5(4) . . . . ?
C104 C079 C134 C178 -0.6(7) . . . . ?
C106 N050 C180 O040 0.1(9) . . . . ?
C106 N050 C180 C140 178.8(5) . . . . ?
C106 C053 O063 C264 -179.1(5) . . . . ?
C106 C053 C138 C132 -2.4(8) . . . . ?
N107 C235 C305 C318 174.3(7) . . . . ?
C108 C111 C152 C092 -0.9(7) . . . . ?
O110 C253 C322 O261 -64.7(10) . . . . ?
C111 O007 C219 C247 177.3(5) . . . . ?
C111 C108 C167 O042 172.5(5) . . . . ?
C111 C108 C167 O045 -7.8(7) . . . . ?
N112 C119 C159 O072 2.5(7) . . . . ?
N112 C119 C159 C149 -177.0(5) . . . . ?
C113 C103 C117 C031 177.4(5) . . . . ?
C113 C103 C117 C088 -0.9(8) . . . . ?
C116 N084 C204 O059 -1.1(10) . . . . ?
C116 N084 C204 C154 179.9(5) . . . . ?
C116 C125 C126 C071 177.7(5) . . . . ?
C116 C125 C126 C226 0.4(9) . . . . ?
C116 C133 O141 C285 166.2(6) . . . . ?
C116 C133 C176 C226 -0.1(10) . . . . ?
C117 C031 N038 C052 174.6(4) . . . . ?
C117 C088 C174 C183 2.7(9) . . . . ?
C117 C103 C113 N102 -174.5(5) . . . . ?
C117 C103 C113 C183 2.9(9) . . . . ?
C118 C070 C100 C065 -0.7(8) . . . . ?
C119 N112 C147 O060 11.3(9) . . . . ?
C119 N112 C147 O061 -172.1(4) . . . . ?
C120 C065 C100 C070 -2.0(8) . . . . ?
C120 C065 C121 O022 179.9(5) . . . . ?
C120 C065 C121 N051 1.2(8) . . . . ?
C121 N051 C168 C078 -174.7(5) . . . . ?
C121 N051 C168 C115 5.3(9) . . . . ?
C121 C065 C100 C070 175.2(5) . . . . ?
C121 C065 C120 O035 6.0(9) . . . . ?
C121 C065 C120 C164 -174.5(5) . . . . ?
C122 O015 C064 C047 174.8(4) . . . . ?
C122 O015 C064 C143 -5.1(7) . . . . ?
C123 O074 C281 C317 176.5(7) . . . . ?
C123 C157 C162 O041 -176.2(6) . . . . ?
C123 C157 C162 C140 3.2(10) . . . . ?
O124 C153 C154 C175 179.2(5) . . . . ?
O124 C153 C154 C204 -1.5(9) . . . . ?
O124 C153 C201 C177 -179.5(6) . . . . ?
O124 C321 C5 O299 61.0(11) . . . . ?
C125 C116 C133 O141 178.4(5) . . . . ?
C125 C116 C133 C176 0.5(9) . . . . ?
C125 C126 C226 O093 179.3(6) . . . . ?
C125 C126 C226 C176 0.0(9) . . . . ?
C126 C071 N102 C113 172.0(5) . . . . ?
C127 N086 C218 C123 178.7(6) . . . . ?
C127 N086 C218 C185 -2.9(10) . . . . ?
C127 C182 C190 O109 1.7(10) . . . . ?
C127 C182 C190 C186 -178.7(6) . . . . ?
C127 C182 C195 C131 -180.0(6) . . . . ?
O128 C295 C10 C52 -170(2) . . . . ?
O128 C295 C10 C1AA -177.7(16) . . . . ?
C129 C036 C043 O024 178.8(4) . . . . ?
C129 C036 C043 C144 0.7(7) . . . . ?
C129 C036 N056 C136 -8.3(8) . . . . ?
C130 N090 C163 C175 24.6(9) . . . . ?
C130 N090 C163 C177 -155.1(6) . . . . ?
C130 C146 C187 C089 178.9(5) . . . . ?
C130 C146 C210 O068 3.6(9) . . . . ?
C130 C146 C210 C209 -178.1(6) . . . . ?
C131 N073 C151 O057 -1.6(9) . . . . ?
C131 N073 C151 C172 178.3(5) . . . . ?
C132 C069 C085 C106 0.2(7) . . . . ?
C133 C116 C125 C126 -0.7(9) . . . . ?
C133 C176 C226 O093 -179.4(6) . . . . ?
C133 C176 C226 C126 -0.1(10) . . . . ?
C134 C079 C097 O026 -179.2(5) . . . . ?
C134 C079 C097 N048 2.8(8) . . . . ?
C134 C079 C104 C052 0.2(7) . . . . ?
N135 C213 C214 C199 0.3(9) . . . . ?
N135 C216 C232 C199 2.0(8) . . . . ?
N135 C223 C277 C291 -171.9(6) . . . . ?
C136 C095 C166 O032 2.8(8) . . . . ?
C136 C095 C166 C206 -176.5(5) . . . . ?
C136 C095 C221 C188 177.1(5) . . . . ?
C138 C053 O063 C264 0.5(8) . . . . ?
C138 C053 C106 N050 178.3(5) . . . . ?
C138 C053 C106 C085 2.4(8) . . . . ?
O139 C170 C230 C224 175.6(5) . . . . ?
O139 C267 C328 O258 71.9(10) . . . . ?
C140 C185 C218 N086 179.7(6) . . . . ?
C140 C185 C218 C123 -2.0(9) . . . . ?
O141 C133 C176 C226 -177.7(6) . . . . ?
C142 O008 C039 C058 169.0(5) . . . . ?
C142 O008 C039 C143 -10.9(7) . . . . ?
C143 C039 C058 N023 -179.0(4) . . . . ?
C143 C039 C058 C145 -0.6(7) . . . . ?
C144 C044 C082 C049 179.8(5) . . . . ?
C144 C044 C082 C129 -2.0(7) . . . . ?
C145 C047 C064 O015 -178.8(4) . . . . ?
C145 C047 C064 C143 1.1(7) . . . . ?
C147 O061 C300 C278 -175.8(5) . . . . ?
C147 N112 C119 C094 12.5(8) . . . . ?
C147 N112 C119 C159 -168.8(5) . . . . ?
C148 C101 C224 O077 178.2(5) . . . . ?
C148 C101 C224 C230 -2.6(8) . . . . ?
C148 C155 C170 O139 -178.5(5) . . . . ?
C148 C155 C170 C230 1.3(8) . . . . ?
C148 C155 C202 O067 1.1(8) . . . . ?
C148 C155 C202 O098 -179.2(5) . . . . ?
C150 O075 C228 C263 -175.7(5) . . . . ?
C151 N073 C131 C195 -21.0(10) . . . . ?
C151 N073 C131 C208 160.9(6) . . . . ?
C153 O124 C321 C5 62.2(10) . . . . ?
C153 C154 C175 C163 1.5(9) . . . . ?
C153 C154 C204 O059 176.1(6) . . . . ?
C153 C154 C204 N084 -4.8(9) . . . . ?
C154 C153 C201 C177 5.6(10) . . . . ?
C155 C170 C230 C224 -4.1(9) . . . . ?
C156 C205 C252 C244 -2.8(8) . . . . ?
C157 C123 C218 N086 -180.0(6) . . . . ?
C157 C123 C218 C185 1.5(9) . . . . ?
C158 C191 C240 C248 -0.6(9) . . . . ?
C160 C191 C240 C248 -179.6(6) . . . . ?
C160 C196 C254 N192 1.4(9) . . . . ?
C160 C237 C273 N192 -1.5(9) . . . . ?
O161 C194 N225 C188 -3.4(10) . . . . ?
C162 O041 C290 C41 -80.2(10) . . . . ?
C162 C140 C180 O040 -166.4(6) . . . . ?
C162 C140 C180 N050 14.8(8) . . . . ?
C162 C140 C185 C218 3.0(9) . . . . ?
C163 N090 C130 O030 -5.8(10) . . . . ?
C163 N090 C130 C146 175.6(5) . . . . ?
C163 C177 C201 C153 -0.6(9) . . . . ?
C165 C089 C187 C146 0.0(8) . . . . ?
C165 C209 C210 O068 177.0(6) . . . . ?
C165 C209 C210 C146 -1.3(9) . . . . ?
C166 C095 C136 O017 -179.7(5) . . . . ?
C166 C095 C136 N056 2.4(7) . . . . ?
C166 C095 C221 C188 -1.0(8) . . . . ?
C166 C206 C229 O114 178.8(5) . . . . ?
C166 C206 C229 C188 -0.9(9) . . . . ?
C167 C108 C111 O007 5.2(7) . . . . ?
C167 C108 C111 C152 -174.6(5) . . . . ?
C168 N051 C121 O022 -2.3(9) . . . . ?
C168 N051 C121 C065 176.3(5) . . . . ?
C168 C078 C241 C150 1.6(8) . . . . ?
C168 C115 C172 C150 -0.3(8) . . . . ?
C168 C115 C172 C151 179.7(5) . . . . ?
C169 O028 C238 C276 -176.9(5) . . . . ?
C170 O139 C267 C328 -153.2(7) . . . . ?
C170 C155 C202 O067 -176.1(5) . . . . ?
C170 C155 C202 O098 3.6(8) . . . . ?
C172 C115 C168 N051 179.8(5) . . . . ?
C172 C115 C168 C078 -0.2(8) . . . . ?
C172 C150 C241 C078 -2.1(9) . . . . ?
C173 O037 C165 C089 -177.5(5) . . . . ?
C173 O037 C165 C209 2.2(8) . . . . ?
C174 C088 C117 C031 -179.9(5) . . . . ?
C174 C088 C117 C103 -1.9(8) . . . . ?
C175 C154 C204 O059 -4.5(8) . . . . ?
C175 C154 C204 N084 174.6(5) . . . . ?
C175 C163 C177 O081 177.4(5) . . . . ?
C175 C163 C177 C201 -3.7(9) . . . . ?
C176 C133 O141 C285 -16.1(9) . . . . ?
C177 O081 C255 C271 175.0(6) . . . . ?
C177 C163 C175 C154 3.2(9) . . . . ?
C179 O055 C231 C279 175.6(5) . . . . ?
C180 N050 C106 C053 169.0(5) . . . . ?
C180 N050 C106 C085 -15.5(8) . . . . ?
C180 C140 C162 O041 -4.9(9) . . . . ?
C180 C140 C162 C157 175.7(6) . . . . ?
C180 C140 C185 C218 -176.3(6) . . . . ?
C181 O024 C043 C036 -171.4(4) . . . . ?
C181 O024 C043 C144 6.6(7) . . . . ?
C183 O110 C253 C322 168.5(7) . . . . ?
C185 C140 C162 O041 175.9(5) . . . . ?
C185 C140 C162 C157 -3.5(9) . . . . ?
C185 C140 C180 O040 12.8(8) . . . . ?
C185 C140 C180 N050 -165.9(5) . . . . ?
C187 C089 C165 O037 178.8(5) . . . . ?
C187 C089 C165 C209 -0.9(8) . . . . ?
C187 C146 C210 O068 -178.0(5) . . . . ?
C187 C146 C210 C209 0.3(9) . . . . ?
C190 C182 C195 C131 1.8(9) . . . . ?
C190 C186 C208 O105 179.4(6) . . . . ?
C190 C186 C208 C131 -0.7(10) . . . . ?
C191 C158 C220 N107 2.2(8) . . . . ?
C191 C160 C196 C254 177.0(5) . . . . ?
C191 C160 C237 C273 -176.8(5) . . . . ?
C191 C240 C248 N107 0.9(10) . . . . ?
N192 C326 C9 C19 178.9(11) . . . . ?
C193 O184 C320 C314 174.0(8) . . . . ?
C194 O080 C316 C280 174.1(5) . . . . ?
C195 C131 C208 O105 -178.5(6) . . . . ?
C195 C131 C208 C186 1.6(9) . . . . ?
C195 C182 C190 O109 179.6(5) . . . . ?
C195 C182 C190 C186 -0.8(9) . . . . ?
C196 C160 C191 C158 -34.0(7) . . . . ?
C196 C160 C191 C240 145.0(6) . . . . ?
C196 C160 C237 C273 2.0(8) . . . . ?
C199 C205 C252 C244 175.9(5) . . . . ?
C200 O018 C088 C117 178.3(5) . . . . ?
C200 O018 C088 C174 0.7(8) . . . . ?
C201 C153 C154 C175 -6.0(9) . . . . ?
C201 C153 C154 C204 173.4(6) . . . . ?
C202 C155 C170 O139 -1.3(8) . . . . ?
C202 C155 C170 C230 178.4(5) . . . . ?
N203 C244 C252 C205 1.8(10) . . . . ?
N203 C334 C8 C32 -178.9(10) . . . . ?
C204 N084 C116 C125 12.9(10) . . . . ?
C204 N084 C116 C133 -164.7(6) . . . . ?
C204 C154 C175 C163 -178.0(5) . . . . ?
C205 C156 C236 N203 1.0(8) . . . . ?
C205 C199 C214 C213 -174.9(5) . . . . ?
C205 C199 C232 C216 173.6(5) . . . . ?
C208 C131 C195 C182 -2.2(9) . . . . ?
C208 C186 C190 O109 179.9(6) . . . . ?
C208 C186 C190 C182 0.3(10) . . . . ?
C210 C146 C187 C089 0.4(9) . . . . ?
C211 O013 C092 C076 172.6(5) . . . . ?
C211 O013 C092 C152 -7.9(7) . . . . ?
C212 O027 C078 C168 -170.9(5) . . . . ?
C212 O027 C078 C241 11.5(8) . . . . ?
C212 C234 O242 C308 -90.2(9) . . . . ?
C213 N135 C216 C232 -1.7(7) . . . . ?
C213 N135 C223 C277 119.4(6) . . . . ?
C214 C199 C205 C156 142.4(5) . . . . ?
C214 C199 C205 C252 -36.4(8) . . . . ?
C214 C199 C232 C216 -1.2(8) . . . . ?
C215 O014 C099 C062 -168.1(5) . . . . ?
C215 O014 C099 C149 12.1(7) . . . . ?
C216 N135 C213 C214 0.5(8) . . . . ?
C216 N135 C223 C277 -64.2(6) . . . . ?
C217 O016 C118 C070 174.9(5) . . . . ?
C217 O016 C118 C164 -5.6(8) . . . . ?
C218 N086 C127 O066 -3.7(10) . . . . ?
C218 N086 C127 C182 179.5(6) . . . . ?
C218 C123 C157 C162 -2.1(9) . . . . ?
C219 O007 C111 C108 177.6(5) . . . . ?
C219 O007 C111 C152 -2.6(7) . . . . ?
C220 N107 C235 C305 -75.6(7) . . . . ?
C220 N107 C248 C240 0.3(9) . . . . ?
C220 C158 C191 C160 178.0(5) . . . . ?
C220 C158 C191 C240 -1.0(8) . . . . ?
C221 C095 C136 O017 2.4(7) . . . . ?
C221 C095 C136 N056 -175.5(4) . . . . ?
C221 C095 C166 O032 -179.3(5) . . . . ?
C221 C095 C166 C206 1.4(7) . . . . ?
C221 C188 N225 C194 -13.0(9) . . . . ?
C221 C188 C229 O114 -178.4(5) . . . . ?
C221 C188 C229 C206 1.3(8) . . . . ?
C223 N135 C213 C214 177.0(5) . . . . ?
C223 N135 C216 C232 -178.2(5) . . . . ?
C223 C277 C291 C12 -61.0(11) . . . . ?
C224 O077 C268 C310 175.8(6) . . . . ?
C224 C101 C148 C155 -0.1(8) . . . . ?
N225 C188 C221 C095 -175.1(5) . . . . ?
N225 C188 C229 O114 -3.2(7) . . . . ?
N225 C188 C229 C206 176.5(5) . . . . ?
O227 C7 C26 C71 -162.6(10) . . . . ?
C228 O075 C150 C172 179.8(5) . . . . ?
C228 O075 C150 C241 0.2(8) . . . . ?
C229 C188 C221 C095 -0.4(8) . . . . ?
C229 C188 N225 C194 172.3(5) . . . . ?
C231 O055 C179 C083 -166.4(5) . . . . ?
C231 C279 C4 C312 175.2(10) . . . . ?
C231 C279 C4 C40 -28(3) . . . . ?
C232 C199 C205 C156 -32.3(8) . . . . ?
C232 C199 C205 C252 148.9(5) . . . . ?
C232 C199 C214 C213 0.0(8) . . . . ?
C234 O242 C308 C17 -170.9(7) . . . . ?
C235 N107 C220 C158 178.0(5) . . . . ?
C235 N107 C248 C240 -179.5(6) . . . . ?
C235 C305 C318 C330 -65.6(11) . . . . ?
C236 C156 C205 C199 -177.2(5) . . . . ?
C236 C156 C205 C252 1.6(8) . . . . ?
C236 N203 C244 C252 0.8(10) . . . . ?
C236 N203 C334 C8 101.6(8) . . . . ?
C237 C160 C191 C158 144.8(5) . . . . ?
C237 C160 C191 C240 -36.2(8) . . . . ?
C237 C160 C196 C254 -1.9(8) . . . . ?
C238 O028 C169 C122 172.6(5) . . . . ?
C238 C276 C22 C6 -178.7(8) . . . . ?
C238 C276 C22 C20 55.5(14) . . . . ?
C239 O054 C132 C069 -173.1(5) . . . . ?
C239 O054 C132 C138 7.3(8) . . . . ?
C241 C078 C168 N051 179.5(5) . . . . ?
C241 C078 C168 C115 -0.5(8) . . . . ?
C241 C150 C172 C115 1.4(8) . . . . ?
C241 C150 C172 C151 -178.6(5) . . . . ?
O242 C308 C17 C21 71.6(13) . . . . ?
O243 C327 C332 C3AA 61.0(16) . . . . ?
C244 N203 C236 C156 -2.2(9) . . . . ?
C244 N203 C334 C8 -76.8(9) . . . . ?
C247 O128 C295 C10 169.3(8) . . . . ?
C248 N107 C220 C158 -1.8(8) . . . . ?
C248 N107 C235 C305 104.2(7) . . . . ?
C249 O032 C166 C095 -173.6(5) . . . . ?
C249 O032 C166 C206 5.7(8) . . . . ?
C250 O091 C134 C079 -174.3(5) . . . . ?
C250 O091 C134 C178 5.8(8) . . . . ?
C251 O068 C210 C146 -176.3(6) . . . . ?
C251 O068 C210 C209 5.4(9) . . . . ?
C253 O110 C183 C113 -171.7(7) . . . . ?
C253 O110 C183 C174 4.5(10) . . . . ?
C254 N192 C273 C237 0.9(9) . . . . ?
C254 N192 C326 C9 21.7(15) . . . . ?
C255 O081 C177 C163 -174.3(5) . . . . ?
C255 O081 C177 C201 6.8(9) . . . . ?
C257 O035 C120 C065 -176.6(6) . . . . ?
C257 O035 C120 C164 3.9(9) . . . . ?
C260 O021 C096 C052 -179.9(5) . . . . ?
C260 O021 C096 C178 -0.3(8) . . . . ?
O261 C315 C11 C16 179.6(9) . . . . ?
C263 O243 C327 C332 84.6(12) . . . . ?
C267 O139 C170 C155 172.8(6) . . . . ?
C267 O139 C170 C230 -6.9(9) . . . . ?
C268 O077 C224 C101 -178.2(5) . . . . ?
C268 O077 C224 C230 2.8(9) . . . . ?
O269 C42 C68 C2CA -61(2) . . . . ?
O270 C57 C4BA C124 -91(3) . . . . ?
O270 C57 C4BA C0DA 166(3) . . . . ?
C271 O269 C42 C68 -177.3(12) . . . . ?
C273 N192 C254 C196 -0.8(9) . . . . ?
C273 N192 C326 C9 -157.2(11) . . . . ?
C277 C291 C12 C31 -168.7(14) . . . . ?
C278 C298 C303 C297 -0.9(14) . . . . ?
C278 C304 C329 C297 -4.1(17) . . . . ?
C280 C296 C313 C13 -1(2) . . . . ?
C280 C319 C30 C13 -8(2) . . . . ?
C281 O074 C123 C157 7.8(10) . . . . ?
C281 O074 C123 C218 -170.6(7) . . . . ?
C282 O227 C7 C26 168.4(11) . . . . ?
O283 C43 C65 C84 163.2(15) . . . . ?
C284 O283 C43 C65 -170.8(12) . . . . ?
O288 C55 C0AA C4CA -69(3) . . . . ?
C289 O105 C208 C131 178.5(6) . . . . ?
C289 O105 C208 C186 -1.7(10) . . . . ?
C290 O041 C162 C140 139.3(6) . . . . ?
C290 O041 C162 C157 -41.3(8) . . . . ?
C290 C41 O49 C67 158(2) . . . . ?
C291 C12 C31 C50 -179.3(16) . . . . ?
C292 O072 C159 C119 177.7(6) . . . . ?
C292 O072 C159 C149 -2.8(9) . . . . ?
C294 O114 C229 C188 177.8(6) . . . . ?
C294 O114 C229 C206 -2.0(9) . . . . ?
C295 O128 C247 C219 176.1(6) . . . . ?
C295 C10 C52 C3BA 58(3) . . . . ?
C295 C10 C52 C0CA -54(3) . . . . ?
C295 C10 C1AA C2DA 44(4) . . . . ?
C295 C10 C1AA C7CA -149(2) . . . . ?
C296 C280 C316 O080 -78.7(10) . . . . ?
C296 C280 C319 C30 3.3(18) . . . . ?
C296 C313 C13 C30 -3(2) . . . . ?
C298 C278 C300 O061 71.8(9) . . . . ?
C298 C278 C304 C329 4.7(14) . . . . ?
O299 C36 C54 C37 -69.3(19) . . . . ?
C300 O061 C147 O060 -7.6(8) . . . . ?
C300 O061 C147 N112 175.6(5) . . . . ?
C300 C278 C298 C303 178.5(8) . . . . ?
C300 C278 C304 C329 -175.9(9) . . . . ?
C301 C3 C14 C32 -173.7(11) . . . . ?
C302 O109 C190 C182 -177.3(6) . . . . ?
C302 O109 C190 C186 3.1(10) . . . . ?
C303 C297 C329 C304 0.9(17) . . . . ?
C304 C278 C298 C303 -2.1(13) . . . . ?
C304 C278 C300 O061 -107.6(8) . . . . ?
C305 C318 C330 C18 -173.0(9) . . . . ?
C308 C17 C21 C25 -171.0(11) . . . . ?
C308 C17 C21 C39 66.0(14) . . . . ?
C309 C314 C320 O184 166.6(9) . . . . ?
C310 O288 C55 C0AA 174.2(17) . . . . ?
C311 O270 C57 C4BA -174.3(17) . . . . ?
C313 C13 C30 C319 8(2) . . . . ?
C315 O261 C322 C253 -169.9(7) . . . . ?
C315 C11 C16 C51 72.6(17) . . . . ?
C315 C11 C16 C1CA -162.8(12) . . . . ?
C316 O080 C194 O161 10.4(9) . . . . ?
C316 O080 C194 N225 -169.5(5) . . . . ?
C316 C280 C296 C313 177.0(10) . . . . ?
C316 C280 C319 C30 -172.3(12) . . . . ?
C317 O307 C45 C44 -170.7(10) . . . . ?
C318 C330 C18 C28 -176.2(11) . . . . ?
C319 C280 C296 C313 1.1(16) . . . . ?
C319 C280 C316 O080 96.7(11) . . . . ?
C320 O184 C193 C142 169.0(6) . . . . ?
C321 O124 C153 C154 -130.1(7) . . . . ?
C321 O124 C153 C201 54.8(8) . . . . ?
C322 O261 C315 C11 -178.8(9) . . . . ?
C325 C301 C3 C14 172.8(10) . . . . ?
C326 N192 C254 C196 -179.7(7) . . . . ?
C326 N192 C273 C237 179.8(7) . . . . ?
C326 C9 C19 C331 -147(2) . . . . ?
C326 C9 C19 C6AA -148(2) . . . . ?
C327 O243 C263 C228 -160.5(7) . . . . ?
C327 C332 C3AA C4AA 78.7(14) . . . . ?
C327 C332 C3AA C161 -159.7(12) . . . . ?
C328 O258 C38 C24 -168.1(11) . . . . ?
C329 C297 C303 C298 1.6(15) . . . . ?
C330 C18 C28 C8BA 179.8(13) . . . . ?
C334 N203 C236 C156 179.4(6) . . . . ?
C334 N203 C244 C252 179.2(6) . . . . ?
C334 C8 C32 C14 -176.3(10) . . . . ?
C335 C309 C314 C320 57.7(15) . . . . ?
C3 C301 C325 C2 175.0(8) . . . . ?
C3 C14 C32 C8 -68.7(17) . . . . ?
C5 O299 C36 C54 -171.2(12) . . . . ?
C7 O227 C282 C181 -179.4(7) . . . . ?
C7 C26 C71 C27 66.4(19) . . . . ?
C7 C26 C71 C91 -54.5(18) . . . . ?
C9 C19 C6AA C7AA -156(2) . . . . ?
C12 C31 C50 C5AA 41(5) . . . . ?
C15 O093 C226 C126 -156.6(9) . . . . ?
C15 O093 C226 C176 22.8(12) . . . . ?
C18 C28 C8BA C9BA 176.1(15) . . . . ?
C19 C331 C8CA C0BA 146(14) . . . . ?
C31 C50 C5AA C5BA 177(3) . . . . ?
C36 O299 C5 C321 -178.0(12) . . . . ?
C38 O258 C328 C267 177.5(9) . . . . ?
C38 C24 C53 C56 -174.8(18) . . . . ?
C38 C24 C53 C95 62(2) . . . . ?
C41 O49 C67 C7BA 162(3) . . . . ?
C42 O269 C271 C255 175.3(10) . . . . ?
C42 C68 C2CA C2AA -64(4) . . . . ?
C43 O283 C284 C200 -141.6(10) . . . . ?
C43 C65 C84 C5CA 41(2) . . . . ?
C45 O307 C317 C281 78.9(10) . . . . ?
C45 C44 C62 C63 52(2) . . . . ?
C45 C44 C62 C89 178.2(18) . . . . ?
O49 C67 C7BA C35 11(5) . . . . ?
C53 C24 C38 O258 51.4(19) . . . . ?
C55 O288 C310 C268 -166.8(10) . . . . ?
C57 O270 C311 C211 -152.4(14) . . . . ?
C57 C4BA C124 C1BA -48(22) . . . . ?
C57 C4BA C0DA C1 -53(5) . . . . ?
C58 C35 C7BA C67 -146(3) . . . . ?
C61 C37 C54 C36 170.3(15) . . . . ?
C62 C44 C45 O307 62(2) . . . . ?
C110 C35 C7BA C67 97(3) . . . . ?
C7AA C8AA C9AA C1DA -36(3) . . . . ?
C8AA C7AA C6AA C19 174(2) . . . . ?
C2BA C37 C54 C36 -55(2) . . . . ?
C6AA C7AA C8AA C9AA -166(3) . . . . ?
C3CA C309 C314 C320 -74.7(16) . . . . ?
C8CA C331 C19 C9 -136(17) . . . . ?
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 -0.076 0.188 0.476 36.3 10.0 ?
2 0.000 0.500 0.500 1102.8 151.6 ?
3 0.076 0.812 0.524 36.3 9.9 ?
4 0.092 0.943 0.709 22.3 2.0 ?
5 0.075 0.319 0.356 8.8 1.0 ?
6 0.500 0.000 0.000 1102.8 151.6 ?
7 0.183 0.654 0.780 58.9 5.4 ?
8 0.203 0.588 0.271 7.3 0.4 ?
9 0.317 0.154 0.720 58.9 5.4 ?
10 0.297 0.088 0.229 7.3 0.4 ?
11 0.424 0.312 0.976 36.3 9.9 ?
12 0.408 0.443 0.791 22.3 2.0 ?
13 0.425 0.819 0.144 8.8 1.1 ?
14 0.576 0.688 0.024 36.3 10.0 ?
15 0.592 0.557 0.209 22.3 1.9 ?
16 0.575 0.181 0.856 8.8 1.0 ?
17 0.683 0.846 0.280 58.9 5.4 ?
18 0.703 0.912 0.771 7.3 0.4 ?
19 0.817 0.346 0.220 58.9 5.4 ?
20 0.797 0.412 0.729 7.3 0.4 ?
21 0.908 0.057 0.291 22.3 2.0 ?
22 0.925 0.681 0.644 8.8 1.1 ?
