#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:57:55 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296575 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716859.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_7716859
loop_
_publ_author_name
'Gonzalez, Aleida G.'
'Gonzalez, Fernando'
'De Leon, Edgardo'
'Birkhoff, Kaitlyn M.'
'Yruegas, Sam'
'Chen, Haoyuan'
'Shoshani, Manar M.'
_publ_section_title
;
 Synthesis and characterization of NiAl-hydride heterometallics:
 perturbing electron density within Al-H-Ni subunits.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18932
_journal_page_last               18945
_journal_paper_doi               10.1039/d4dt01786b
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C90 H88 Al N2 Ni O2 P5, C90 H87 Al N2 Ni O2 P5, 2(C6 H6), 2[C6H6]'
_chemical_formula_sum            'C204 H199 Al2 N4 Ni2 O4 P10'
_chemical_formula_weight         3251.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-11 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.3690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4356(2)
_cell_length_b                   48.5980(6)
_cell_length_c                   20.8299(2)
_cell_measurement_reflns_used    36448
_cell_measurement_temperature    100.02(16)
_cell_measurement_theta_max      75.7230
_cell_measurement_theta_min      3.4540
_cell_volume                     17649.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  33.00   0.50   10.47    --  -45.30  19.00 -49.00  126
  2  ω   -172.00 -73.00   0.50   41.87    --  -93.75 -19.00 142.00  198
  3  ω    -87.00 -22.00   0.50   41.87    --  -93.75 126.00 161.00  130
  4  ω     36.00 113.00   0.50   41.87    --  107.26-126.00  84.00  154
  5  ω    105.00 178.00   0.50   41.87    --  107.26 106.00  81.00  146
  6  ω    -43.00  30.00   0.50   10.47    --  -45.30  37.00  30.00  146
  7  ω     34.00  94.00   0.50   10.47    --   45.30-125.00-180.00  120
  8  ω     83.00 118.00   0.50   10.47    --   45.30  57.00-180.00   70
  9  ω     83.00 118.00   0.50   10.47    --   45.30  57.00 -90.00   70
 10  ω    -51.00 -20.00   0.50   41.87    --  -93.75  45.00  30.00   62
 11  ω     34.00 101.00   0.50   41.87    --  107.26 -77.00 -90.00  134
 12  ω     34.00  71.00   0.50   41.87    --  107.26 -61.00  60.00   74
 13  ω     34.00  71.00   0.50   41.87    --  107.26 -61.00-120.00   74
 14  ω     34.00  71.00   0.50   41.87    --  107.26 -61.00 150.00   74
 15  ω     83.00 111.00   0.50   10.47    --   45.30  57.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0156585000
_diffrn_orient_matrix_UB_12      -0.0259994000
_diffrn_orient_matrix_UB_13      -0.0403652000
_diffrn_orient_matrix_UB_21      -0.0163213000
_diffrn_orient_matrix_UB_22      -0.0163474000
_diffrn_orient_matrix_UB_23      0.0617974000
_diffrn_orient_matrix_UB_31      -0.0854051000
_diffrn_orient_matrix_UB_32      0.0078522000
_diffrn_orient_matrix_UB_33      -0.0048960000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            93407
_diffrn_reflns_point_group_measured_fraction_full 0.811
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.089
_diffrn_reflns_theta_min         2.794
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       plate
_exptl_crystal_F_000             6860
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.433(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3658
_refine_ls_number_reflns         54808
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+42.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.644
_reflns_Friedel_fraction_full    0.667
_reflns_Friedel_fraction_max     0.589
_reflns_number_gt                45359
_reflns_number_total             54808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01786b2.cif
_cod_data_source_block           hpd899yy
_cod_depositor_comments
'Adding full bibliography for 7716857--7716860.cif.'
_cod_database_code               7716859
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ni Al C H N O P'
_chemical_oxdiff_usercomment     'Al/Ni sample benzene'
_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.
;
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.628
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.567(19)
 0.433(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H370,H,HA} of C370, All C(H,H) groups
 At 1.5 times of:
  {H19A,H19B,H19C} of C190, {H21A,H21B,H21C} of C214, {H12A,H12B,H12C} of
  C124, {H19D,H19E,H19F} of C197, {H28A,H28B,H28C} of C287, {H10A,H10B,H10C} of
  C107, {H17A,H17B,H17C} of C17, {H34A,H34B,H34C} of C34, {H99A,H99B,H99C} of
  C99, {H26A,H26B,H26C} of C26, {H27A,H27B,H27C} of C27, {H30A,H30B,H30C} of
  C304, {H20A,H20B,H20C} of C205, {H27D,H27E,H27F} of C279, {H18A,H18B,H18C} of
  C188, {H20D,H20E,H20F} of C206, {H25A,H25B,H25C} of C25, {H10G,H10H,H10I} of
  C10, {H11G,H11H,H11I} of C115, {H10D,H10E,H10F} of C100, {H11A,H11B,H11C} of
  C117, {H11D,H11E,H11F} of C116, {H18D,H18E,H18F} of C189, {H8A,H8B,H8C} of C8,
   {H27G,H27H,H27I} of C278, {H29D,H29E,H29F} of C297, {H20G,H20H,H20I} of C207,
   {H98A,H98B,H98C} of C98, {H9A,H9B,H9C} of C9, {H29A,H29B,H29C} of C295,
  {H29G,H29H,H29I} of C296, {H28D,H28E,H28F} of C280
3. Uiso/Uaniso restraints and constraints
Uanis(C370) = Uanis(C369) = Uanis(C368) = Uanis(C367) = Uanis(C372) =
Uanis(C371)
Uanis(C377) = Uanis(C378) = Uanis(C373) = Uanis(C374) = Uanis(C375) =
Uanis(C376)
Uanis(C379) = Uanis(C384) = Uanis(C383) = Uanis(C382) = Uanis(C381) =
Uanis(C380)
Uanis(C115) = Uanis(C114) = Uanis(C116) = Uanis(C117)
Uanis(C316) = Uanis(C311) = Uanis(C312) = Uanis(C313) = Uanis(C314) =
Uanis(C315)
Uanis(C296) = Uanis(C294) = Uanis(C297) = Uanis(C295)
Uanis(C279) = Uanis(C277) = Uanis(C278) = Uanis(C280)
Uanis(P9) = Uanis(C168) = Uanis(P10)
Uanis(C91) = Uanis(C92) = Uanis(C96)
Uanis(C57) = Uanis(C56) = Uanis(C58)
Uanis(C156) = Uanis(C161) = Uanis(C157)
4.a Secondary CH2 refined with riding coordinates:
 C323(H32A,H32B), C78(H78A,H78B), C47(H47A,H47B), C233(H23A,H23B), C258(H25D,
 H25E), C348(H34D,H34E), C168(H16A,H16B), C143(H14A,H14B)
4.b Aromatic/amide H refined with riding coordinates:
 C132(H132), C93(H93), C95(H95), C186(H186), C6(H6), C4(H4), C290(H290),
 C40(H40), C212(H212), C193(H193), C200(H200), C276(H276), C77(H77), C122(H122),
  C46(H46), C217(H217), C203(H203), C33(H33), C325(H325), C239(H239),
 C167(H167), C179(H179), C70(H70), C55(H55), C92(H92), C130(H130), C283(H283),
 C293(H293), C102(H102), C119(H119), C45(H45), C105(H105), C285(H285), C3(H3),
 C16(H16), C216(H216), C59(H59), C343(H343), C322(H322), C14(H14), C183(H183),
 C178(H178), C185(H185), C39(H39), C30(H30), C218(H218), C232(H232), C67(H67),
 C13(H13), C23(H23), C196(H196), C71(H71), C166(H166), C42(H42), C113(H113),
 C310(H310), C104(H104), C286(H286), C75(H75), C202(H202), C235(H235),
 C165(H165), C155(H155), C15(H15), C76(H76), C253(H253), C136(H136), C177(H177),
  C22(H22), C43(H43), C36(H36), C82(H82), C302(H302), C228(H228), C219(H219),
 C300(H300), C315(H315), C58(H58), C292(H292), C74(H74), C352(H352), C87(H87),
 C341(H341), C149(H149), C138(H138), C172(H172), C257(H257), C44(H44),
 C135(H135), C158(H158), C31(H31), C303(H303), C260(H260), C270(H270),
 C327(H327), C350(H350), C231(H231), C340(H340), C84(H84), C194(H194), C56(H56),
  C209(H209), C347(H347), C73(H73), C314(H314), C50(H50), C326(H326),
 C173(H173), C51(H51), C220(H220), C195(H195), C245(H245), C20(H20), C164(H164),
  C90(H90), C53(H53), C223(H223), C142(H142), C238(H238), C275(H275),
 C126(H126), C237(H237), C148(H148), C151(H151), C52(H52), C176(H176),
 C139(H139), C62(H62), C127(H127), C333(H333), C247(H247), C236(H236), C88(H88),
  C32(H32), C180(H180), C121(H121), C241(H241), C49(H49), C80(H80), C89(H89),
 C264(H264), C360(H360), C329(H329), C81(H81), C301(H301), C112(H112),
 C284(H284), C37(H37), C250(H250), C356(H356), C110(H110), C157(H157),
 C321(H321), C273(H273), C226(H226), C248(H248), C210(H210), C103(H103),
 C344(H344), C133(H133), C83(H83), C346(H346), C211(H211), C161(H161),
 C306(H306), C38(H38), C243(H243), C318(H318), C57(H57), C63(H63), C222(H222),
 C120(H120), C69(H69), C309(H309), C255(H255), C254(H254), C229(H229),
 C163(H163), C320(H320), C242(H242), C146(H146), C261(H261), C262(H262),
 C152(H152), C351(H351), C335(H335), C154(H154), C145(H145), C244(H244),
 C338(H338), C339(H339), C266(H266), C159(H159), C61(H61), C249(H249),
 C337(H337), C268(H268), C319(H319), C129(H129), C64(H64), C269(H269),
 C153(H153), C251(H251), C140(H140), C354(H354), C332(H332), C147(H147),
 C225(H225), C263(H263), C86(H86), C359(H359), C256(H256), C230(H230),
 C267(H267), C134(H134), C358(H358), C68(H68), C353(H353), C160(H160),
 C224(H224), C331(H331), C307(H307), C328(H328), C65(H65), C366(H366),
 C334(H334), C312(H312), C128(H128), C345(H345), C174(H174), C170(H170),
 C357(H357), C141(H141), C308(H308), C171(H171), C362(H362), C313(H313),
 C377(H377), C365(H365), C378(H378), C367(H367), C361(H361), C372(H372),
 C363(H363), C368(H368), C376(H376), C383(H383), C384(H384), C379(H379),
 C380(H380), C381(H381), C382(H382), C374(H374), C364(H364), C373(H373),
 C371(H371), C375(H375), C316(H316), C369(H369), C370(H370)
4.c Fitted hexagon refined as free rotating group:
 C383(C384,C379,C380,C381,C382)
4.d Idealised Me refined as rotating group:
 C107(H10A,H10B,H10C), C34(H34A,H34B,H34C), C17(H17A,H17B,H17C), C304(H30A,
 H30B,H30C), C26(H26A,H26B,H26C), C99(H99A,H99B,H99C), C27(H27A,H27B,H27C),
 C205(H20A,H20B,H20C), C190(H19A,H19B,H19C), C287(H28A,H28B,H28C), C214(H21A,
 H21B,H21C), C124(H12A,H12B,H12C), C197(H19D,H19E,H19F), C279(H27D,H27E,H27F),
 C188(H18A,H18B,H18C), C206(H20D,H20E,H20F), C25(H25A,H25B,H25C), C100(H10D,
 H10E,H10F), C117(H11A,H11B,H11C), C189(H18D,H18E,H18F), C10(H10G,H10H,H10I),
 C8(H8A,H8B,H8C), C116(H11D,H11E,H11F), C115(H11G,H11H,H11I), C295(H29A,H29B,
 H29C), C9(H9A,H9B,H9C), C207(H20G,H20H,H20I), C297(H29D,H29E,H29F), C278(H27G,
 H27H,H27I), C98(H98A,H98B,H98C), C280(H28D,H28E,H28F), C296(H29G,H29H,H29I)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.055
_oxdiff_exptl_absorpt_empirical_full_min 0.686
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.24078(7) 0.63303(3) 0.04457(5) 0.0243(3) Uani 1 1 d . . . . .
Ni1 Ni -0.25999(6) 0.63186(3) -0.48600(5) 0.0222(3) Uani 1 1 d . . . . .
Ni3 Ni 0.65931(6) 0.36774(3) 0.45471(5) 0.0243(3) Uani 1 1 d . . . . .
Ni4 Ni 1.16120(6) 0.36712(3) 0.98790(5) 0.0239(3) Uani 1 1 d . . . . .
P1 P -0.15569(10) 0.61908(4) -0.43707(8) 0.0215(4) Uani 1 1 d . . . . .
P9 P 0.13955(11) 0.61902(5) -0.00815(9) 0.0312(3) Uani 1 1 d . . . . .
P2 P -0.26447(10) 0.61876(4) -0.58561(8) 0.0236(4) Uani 1 1 d . . . . .
P6 P 0.34471(10) 0.62124(4) -0.00559(8) 0.0234(4) Uani 1 1 d . . . . .
P7 P 0.24084(11) 0.61946(4) 0.14398(8) 0.0274(4) Uani 1 1 d . . . . .
P12 P 0.55858(10) 0.38071(4) 0.50837(9) 0.0260(4) Uani 1 1 d . . . . .
P16 P 1.26501(10) 0.37903(4) 0.93827(9) 0.0246(4) Uani 1 1 d . . . . .
P4 P -0.36059(10) 0.61921(4) -0.43178(8) 0.0242(4) Uani 1 1 d . . . . .
P5 P -0.47745(11) 0.64140(4) -0.32788(9) 0.0290(4) Uani 1 1 d . . . . .
P15 P 0.64364(11) 0.32536(5) 0.28785(9) 0.0302(4) Uani 1 1 d . . . . .
P11 P 0.76381(10) 0.38002(4) 0.50425(8) 0.0231(4) Uani 1 1 d . . . . .
P17 P 1.16046(11) 0.38050(5) 1.08744(9) 0.0271(4) Uani 1 1 d . . . . .
P14 P 0.65706(10) 0.38115(4) 0.35513(8) 0.0255(4) Uani 1 1 d . . . . .
P13 P 0.44074(11) 0.35839(4) 0.61156(9) 0.0291(4) Uani 1 1 d . . . . .
P20 P 0.94098(11) 0.35920(5) 0.82992(9) 0.0313(4) Uani 1 1 d . . . . .
Al1 Al -0.21096(11) 0.67033(5) -0.43957(10) 0.0239(5) Uani 1 1 d . . . . .
P3 P -0.27556(11) 0.67458(4) -0.65281(9) 0.0289(4) Uani 1 1 d . . . . .
P18 P 1.14480(11) 0.32528(5) 1.15591(9) 0.0304(4) Uani 1 1 d . . . . .
P19 P 1.06047(10) 0.38085(4) 0.93369(8) 0.0239(4) Uani 1 1 d . . . . .
P8 P 0.22680(11) 0.67512(5) 0.21290(9) 0.0305(4) Uani 1 1 d . . . . .
Al2 Al 0.28717(11) 0.67180(5) -0.00264(9) 0.0225(4) Uani 1 1 d . . . . .
Al3 Al 0.70709(12) 0.32915(5) 0.50224(10) 0.0243(5) Uani 1 1 d . . . . .
Al4 Al 1.20686(12) 0.32835(5) 0.94033(10) 0.0246(5) Uani 1 1 d . . . . .
P10 P 0.02047(11) 0.64077(5) -0.11193(9) 0.0312(3) Uani 1 1 d . . . . .
O7 O 1.1569(3) 0.29469(11) 0.9166(2) 0.0279(11) Uani 1 1 d . . . . .
O5 O 0.6579(3) 0.29503(11) 0.5257(2) 0.0292(12) Uani 1 1 d . . . . .
O3 O 0.2390(3) 0.70602(12) -0.0250(2) 0.0274(11) Uani 1 1 d . . . . .
O8 O 1.3501(3) 0.27357(13) 0.8934(2) 0.0368(13) Uani 1 1 d . . . . .
O1 O -0.2596(3) 0.70446(11) -0.4170(2) 0.0273(11) Uani 1 1 d . . . . .
O6 O 0.8492(3) 0.27443(12) 0.5494(2) 0.0361(13) Uani 1 1 d . . . . .
O2 O -0.0691(3) 0.72444(12) -0.3948(3) 0.0363(13) Uani 1 1 d . . . . .
O4 O 0.4289(3) 0.72647(12) -0.0492(2) 0.0348(13) Uani 1 1 d . . . . .
N2 N -0.2028(3) 0.66563(14) -0.3493(3) 0.0248(13) Uani 1 1 d . . . . .
N3 N 0.2935(4) 0.66702(14) -0.0933(3) 0.0258(14) Uani 1 1 d . . . . .
N1 N -0.1167(3) 0.68137(13) -0.4712(3) 0.0234(13) Uani 1 1 d . . . . .
N5 N 0.7145(3) 0.33373(13) 0.5922(3) 0.0259(13) Uani 1 1 d . . . . .
N6 N 0.8014(3) 0.31722(13) 0.4716(3) 0.0255(13) Uani 1 1 d . . . . .
N4 N 0.3813(3) 0.68365(14) 0.0281(3) 0.0256(13) Uani 1 1 d . . . . .
N7 N 1.2132(3) 0.33334(14) 0.8505(3) 0.0266(14) Uani 1 1 d . . . . .
C41 C -0.3105(4) 0.58495(15) -0.5992(3) 0.0215(15) Uani 1 1 d . . . . .
C132 C 0.3914(4) 0.63702(18) 0.1690(3) 0.0289(16) Uani 1 1 d . . . . .
H132 H 0.386104 0.646822 0.129776 0.035 Uiso 1 1 calc R U . . .
N8 N 1.3020(3) 0.31620(13) 0.9707(3) 0.0255(13) Uani 1 1 d . . . . .
C93 C 0.3049(4) 0.61478(18) -0.2242(3) 0.0312(18) Uani 1 1 d . . . . .
H93 H 0.291041 0.613047 -0.268168 0.037 Uiso 1 1 calc R U . . .
C91 C 0.3040(4) 0.64223(18) -0.1259(3) 0.0255(9) Uani 1 1 d . . . . .
C123 C 0.4153(4) 0.73294(18) 0.0141(3) 0.0283(17) Uani 1 1 d . . . . .
C28 C -0.1041(4) 0.70831(17) -0.4960(4) 0.0276(16) Uani 1 1 d . . . . .
C137 C 0.2020(4) 0.58514(17) 0.1600(3) 0.0284(16) Uani 1 1 d . . . . .
C95 C 0.3567(4) 0.59614(18) -0.1285(4) 0.0320(18) Uani 1 1 d . . . . .
H95 H 0.380654 0.581438 -0.105999 0.038 Uiso 1 1 calc R U . . .
C181 C 0.7269(5) 0.35843(16) 0.6255(4) 0.0314(17) Uani 1 1 d . . . . .
C324 C 1.1490(4) 0.32367(19) 1.2440(4) 0.0317(18) Uani 1 1 d . . . . .
C186 C 0.7080(5) 0.36263(19) 0.6909(4) 0.0331(19) Uani 1 1 d . . . . .
H186 H 0.682391 0.348338 0.713284 0.040 Uiso 1 1 calc R U . . .
C6 C -0.1421(4) 0.59420(17) -0.3131(3) 0.0262(16) Uani 1 1 d . . . . .
H6 H -0.119460 0.579194 -0.335309 0.031 Uiso 1 1 calc R U . . .
C5 C -0.1526(4) 0.59196(18) -0.2465(3) 0.0289(17) Uani 1 1 d . . . . .
C4 C -0.1910(4) 0.61362(18) -0.2172(3) 0.0313(18) Uani 1 1 d . . . . .
H4 H -0.203874 0.612360 -0.173051 0.038 Uiso 1 1 calc R U . . .
C290 C 1.4214(4) 0.37494(19) 0.9187(4) 0.0322(18) Uani 1 1 d . . . . .
H290 H 1.413633 0.393170 0.903607 0.039 Uiso 1 1 calc R U . . .
C198 C 0.8654(4) 0.33387(18) 0.4833(3) 0.0304(17) Uani 1 1 d . . . . .
C29 C -0.0826(4) 0.73081(17) -0.4573(4) 0.0283(16) Uani 1 1 d . . . . .
C18 C -0.0543(4) 0.66462(17) -0.4599(3) 0.0234(16) Uani 1 1 d . . . . .
C40 C -0.1744(4) 0.56168(17) -0.4372(4) 0.0298(17) Uani 1 1 d . . . . .
H40 H -0.214627 0.565133 -0.407693 0.036 Uiso 1 1 calc R U . . .
C94 C 0.3458(5) 0.59366(18) -0.1952(4) 0.0335(18) Uani 1 1 d . . . . .
C212 C 0.8403(4) 0.24166(17) 0.4618(4) 0.0327(18) Uani 1 1 d . . . . .
H212 H 0.854317 0.226728 0.488870 0.039 Uiso 1 1 calc R U . . .
C192 C 0.6776(4) 0.28681(17) 0.5886(3) 0.0288(17) Uani 1 1 d . . . . .
C193 C 0.6681(4) 0.26061(17) 0.6105(4) 0.0319(17) Uani 1 1 d . . . . .
H193 H 0.645963 0.246771 0.583987 0.038 Uiso 1 1 calc R U . . .
C200 C 0.9220(4) 0.37665(18) 0.5202(3) 0.0315(17) Uani 1 1 d . . . . .
H200 H 0.915779 0.395189 0.533623 0.038 Uiso 1 1 calc R U . . .
C227 C 0.5568(4) 0.41340(17) 0.5500(4) 0.0267(16) Uani 1 1 d . . . . .
C108 C 0.4452(4) 0.66730(18) 0.0164(3) 0.0277(17) Uani 1 1 d . . . . .
C79 C -0.5346(4) 0.66740(18) -0.3723(4) 0.0303(17) Uani 1 1 d . . . . .
C288 C 1.3649(4) 0.33250(19) 0.9584(3) 0.0255(17) Uani 1 1 d . . . . .
C12 C -0.2393(4) 0.71300(17) -0.3542(3) 0.0282(16) Uani 1 1 d . . . . .
C289 C 1.3576(4) 0.35982(18) 0.9398(3) 0.0287(17) Uani 1 1 d . . . . .
C11 C -0.2088(4) 0.69120(17) -0.3180(3) 0.0270(16) Uani 1 1 d . . . . .
C276 C 1.2051(4) 0.36238(17) 0.7532(3) 0.0281(16) Uani 1 1 d . . . . .
H276 H 1.179258 0.348135 0.730511 0.034 Uiso 1 1 calc R U . . .
C234 C 0.4580(4) 0.33775(19) 0.6843(4) 0.0307(18) Uani 1 1 d . . . . .
C77 C -0.3501(5) 0.58231(18) -0.3245(4) 0.0346(18) Uani 1 1 d . . . . .
H77 H -0.344960 0.597933 -0.297363 0.041 Uiso 1 1 calc R U . . .
C282 C 1.1763(4) 0.28632(18) 0.8535(3) 0.0294(17) Uani 1 1 d . . . . .
C106 C 0.2580(4) 0.71439(17) -0.0878(4) 0.0278(16) Uani 1 1 d . . . . .
C182 C 0.7546(4) 0.38195(16) 0.5920(3) 0.0226(15) Uani 1 1 d . . . . .
C342 C 1.0607(4) 0.41402(17) 0.8923(3) 0.0279(17) Uani 1 1 d . . . . .
C19 C -0.0617(4) 0.63696(17) -0.4419(3) 0.0270(17) Uani 1 1 d . . . . .
C122 C 0.4208(4) 0.75915(18) 0.0379(4) 0.0335(18) Uani 1 1 d . . . . .
H122 H 0.435196 0.773928 0.010641 0.040 Uiso 1 1 calc R U . . .
C46 C -0.3870(5) 0.58278(18) -0.6132(3) 0.0338(18) Uani 1 1 d . . . . .
H46 H -0.415592 0.598874 -0.623342 0.041 Uiso 1 1 calc R U . . .
C217 C 0.8596(5) 0.4469(2) 0.4141(4) 0.044(2) Uani 1 1 d . . . . .
H217 H 0.899660 0.450392 0.384508 0.053 Uiso 1 1 calc R U . . .
C259 C 0.6501(5) 0.32425(18) 0.1996(4) 0.0333(18) Uani 1 1 d . . . . .
C203 C 0.9395(4) 0.32362(18) 0.4797(3) 0.0295(16) Uani 1 1 d . . . . .
H203 H 0.947463 0.305471 0.464200 0.035 Uiso 1 1 calc R U . . .
C213 C 0.8342(4) 0.26785(18) 0.4864(4) 0.0318(18) Uani 1 1 d . . . . .
C33 C -0.1183(4) 0.71331(19) -0.5611(4) 0.0327(18) Uani 1 1 d . . . . .
H33 H -0.131991 0.698389 -0.588306 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0775(4) 0.63192(18) -0.4232(3) 0.0278(16) Uani 1 1 d . . . . .
C325 C 1.2199(4) 0.32109(19) 1.2739(4) 0.0353(19) Uani 1 1 d . . . . .
H325 H 1.265002 0.320481 1.248628 0.042 Uiso 1 1 calc R U . . .
C323 C 1.1031(5) 0.36010(18) 1.1449(4) 0.0336(18) Uani 1 1 d . . . . .
H32A H 1.049808 0.358435 1.128796 0.040 Uiso 1 1 calc R U . . .
H32B H 1.101759 0.369711 1.186829 0.040 Uiso 1 1 calc R U . . .
C239 C 0.4104(4) 0.3431(2) 0.7362(4) 0.0351(19) Uani 1 1 d . . . . .
H239 H 0.374292 0.357730 0.733795 0.042 Uiso 1 1 calc R U . . .
C162 C 0.1408(4) 0.58491(18) -0.0456(4) 0.0307(17) Uani 1 1 d . . . . .
C78 C -0.3828(4) 0.64344(19) -0.3671(4) 0.0272(18) Uani 1 1 d . . . . .
H78A H -0.377171 0.662280 -0.384512 0.033 Uiso 1 1 calc R U . . .
H78B H -0.343080 0.641194 -0.333268 0.033 Uiso 1 1 calc R U . . .
C35 C -0.1318(4) 0.58375(16) -0.4613(3) 0.0249(15) Uani 1 1 d . . . . .
C305 C 1.2951(4) 0.41330(17) 0.9663(4) 0.0309(17) Uani 1 1 d . . . . .
C167 C 0.1357(4) 0.56154(18) -0.0071(4) 0.0358(19) Uani 1 1 d . . . . .
H167 H 0.128077 0.563763 0.037754 0.043 Uiso 1 1 calc R U . . .
C47 C -0.3201(4) 0.64030(17) -0.6425(4) 0.0306(17) Uani 1 1 d . . . . .
H47A H -0.323033 0.630915 -0.684668 0.037 Uiso 1 1 calc R U . . .
H47B H -0.373007 0.642566 -0.626421 0.037 Uiso 1 1 calc R U . . .
C199 C 0.8562(4) 0.36189(16) 0.5009(3) 0.0256(15) Uani 1 1 d . . . . .
C252 C 0.6168(4) 0.41530(17) 0.3388(3) 0.0277(16) Uani 1 1 d . . . . .
C281 C 1.2083(4) 0.30790(17) 0.8186(4) 0.0268(17) Uani 1 1 d . . . . .
C179 C 0.0014(5) 0.6698(2) -0.2936(4) 0.042(2) Uani 1 1 d . . . . .
H179 H -0.030339 0.665568 -0.329533 0.050 Uiso 1 1 calc R U . . .
C70 C -0.5854(5) 0.60312(19) -0.4848(4) 0.039(2) Uani 1 1 d . . . . .
H70 H -0.626674 0.591881 -0.471013 0.047 Uiso 1 1 calc R U . . .
C55 C -0.1685(5) 0.60207(19) -0.6888(3) 0.0353(19) Uani 1 1 d . . . . .
H55 H -0.210270 0.591172 -0.703615 0.042 Uiso 1 1 calc R U . . .
C96 C 0.3338(4) 0.61916(17) -0.0942(3) 0.0255(9) Uani 1 1 d . . . . .
C92 C 0.2831(4) 0.63856(17) -0.1911(3) 0.0255(9) Uani 1 1 d . . . . .
H92 H 0.254088 0.652351 -0.212569 0.031 Uiso 1 1 calc R U . . .
C130 C 0.3301(5) 0.56378(17) -0.0030(4) 0.0336(18) Uani 1 1 d . . . . .
H130 H 0.288303 0.566449 -0.031804 0.040 Uiso 1 1 calc R U . . .
C240 C 0.3823(5) 0.33265(17) 0.5694(3) 0.0312(17) Uani 1 1 d . . . . .
C109 C 0.4377(4) 0.63929(17) -0.0024(3) 0.0286(16) Uani 1 1 d . . . . .
C283 C 1.1688(5) 0.26014(18) 0.8329(4) 0.0337(18) Uani 1 1 d . . . . .
H283 H 1.148891 0.246168 0.859977 0.040 Uiso 1 1 calc R U . . .
C355 C 0.8833(5) 0.33346(18) 0.8729(4) 0.0328(18) Uani 1 1 d . . . . .
C293 C 1.4415(4) 0.32223(19) 0.9618(4) 0.0336(18) Uani 1 1 d . . . . .
H293 H 1.450083 0.304106 0.977296 0.040 Uiso 1 1 calc R U . . .
C298 C 1.3123(4) 0.28896(17) 0.9949(4) 0.0270(16) Uani 1 1 d . . . . .
C102 C 0.3127(4) 0.69957(19) -0.1864(4) 0.0339(18) Uani 1 1 d . . . . .
H102 H 0.335564 0.686044 -0.213091 0.041 Uiso 1 1 calc R U . . .
C119 C 0.3793(4) 0.7156(2) 0.1174(4) 0.0342(19) Uani 1 1 d . . . . .
H119 H 0.366555 0.700842 0.145271 0.041 Uiso 1 1 calc R U . . .
C45 C -0.4233(5) 0.55748(19) -0.6130(4) 0.039(2) Uani 1 1 d . . . . .
H45 H -0.476771 0.556476 -0.621922 0.047 Uiso 1 1 calc R U . . .
C105 C 0.2490(5) 0.74086(19) -0.1105(4) 0.037(2) Uani 1 1 d . . . . .
H105 H 0.227279 0.754716 -0.084116 0.044 Uiso 1 1 calc R U . . .
C285 C 1.2236(5) 0.27454(19) 0.7325(4) 0.040(2) Uani 1 1 d . . . . .
H285 H 1.239370 0.270542 0.689961 0.048 Uiso 1 1 calc R U . . .
C3 C -0.2112(4) 0.63741(17) -0.2522(3) 0.0249(16) Uani 1 1 d . . . . .
H3 H -0.238356 0.651628 -0.230770 0.030 Uiso 1 1 calc R U . . .
C16 C -0.1811(5) 0.69792(18) -0.2560(4) 0.0342(18) Uani 1 1 d . . . . .
H16 H -0.157741 0.684283 -0.229668 0.041 Uiso 1 1 calc R U . . .
C299 C 1.3350(4) 0.26712(18) 0.9558(4) 0.0260(17) Uani 1 1 d . . . . .
C118 C 0.3928(4) 0.71040(16) 0.0526(4) 0.0278(16) Uani 1 1 d . . . . .
C216 C 0.8471(4) 0.42005(18) 0.4347(4) 0.0321(18) Uani 1 1 d . . . . .
H216 H 0.877376 0.405399 0.418394 0.039 Uiso 1 1 calc R U . . .
C85 C -0.4600(5) 0.66187(18) -0.2554(4) 0.0350(19) Uani 1 1 d . . . . .
C59 C -0.1146(4) 0.63349(18) -0.6119(3) 0.0300(17) Uani 1 1 d . . . . .
H59 H -0.119264 0.644051 -0.573779 0.036 Uiso 1 1 calc R U . . .
C343 C 1.0679(4) 0.4168(2) 0.8261(4) 0.0354(19) Uani 1 1 d . . . . .
H343 H 1.071437 0.400877 0.799904 0.042 Uiso 1 1 calc R U . . .
C322 C 1.1681(5) 0.43826(19) 1.0941(4) 0.039(2) Uani 1 1 d . . . . .
H322 H 1.221627 0.435847 1.087855 0.047 Uiso 1 1 calc R U . . .
C14 C -0.2241(5) 0.74539(19) -0.2691(4) 0.041(2) Uani 1 1 d . . . . .
H14 H -0.232029 0.763086 -0.251000 0.049 Uiso 1 1 calc R U . . .
C183 C 0.7760(4) 0.40521(17) 0.6273(3) 0.0282(16) Uani 1 1 d . . . . .
H183 H 0.799268 0.420038 0.605003 0.034 Uiso 1 1 calc R U . . .
C178 C 0.0523(5) 0.6912(2) -0.2980(4) 0.037(2) Uani 1 1 d . . . . .
H178 H 0.056016 0.701593 -0.336466 0.045 Uiso 1 1 calc R U . . .
C185 C 0.7249(4) 0.38609(18) 0.7226(3) 0.0303(18) Uani 1 1 d . . . . .
H185 H 0.709469 0.388014 0.766063 0.036 Uiso 1 1 calc R U . . .
C184 C 0.7651(4) 0.40793(17) 0.6928(3) 0.0280(16) Uani 1 1 d . . . . .
C150 C 0.1463(5) 0.69891(19) 0.2009(3) 0.0328(18) Uani 1 1 d . . . . .
C72 C -0.3614(4) 0.58554(16) -0.3911(3) 0.0262(16) Uani 1 1 d . . . . .
C125 C 0.3736(4) 0.58648(17) 0.0197(3) 0.0273(16) Uani 1 1 d . . . . .
C39 C -0.1587(4) 0.53470(17) -0.4557(4) 0.0321(18) Uani 1 1 d . . . . .
H39 H -0.189192 0.520051 -0.439761 0.038 Uiso 1 1 calc R U . . .
C2 C -0.1930(4) 0.64102(17) -0.3172(3) 0.0244(15) Uani 1 1 d . . . . .
C208 C 0.8133(4) 0.29039(17) 0.4476(3) 0.0270(16) Uani 1 1 d . . . . .
C7 C -0.1234(5) 0.56646(19) -0.2099(4) 0.0358(19) Uani 1 1 d . . . . .
C30 C -0.0772(4) 0.75696(18) -0.4833(4) 0.0362(19) Uani 1 1 d . . . . .
H30 H -0.063466 0.771985 -0.456388 0.043 Uiso 1 1 calc R U . . .
C218 C 0.8158(5) 0.46851(19) 0.4353(4) 0.041(2) Uani 1 1 d . . . . .
H218 H 0.824455 0.486638 0.419941 0.049 Uiso 1 1 calc R U . . .
C349 C 0.9579(4) 0.33885(17) 0.7573(4) 0.0297(17) Uani 1 1 d . . . . .
C232 C 0.5489(4) 0.43737(18) 0.5139(4) 0.0346(18) Uani 1 1 d . . . . .
H232 H 0.545050 0.436051 0.468509 0.042 Uiso 1 1 calc R U . . .
C67 C -0.4667(5) 0.63700(17) -0.5225(4) 0.0344(18) Uani 1 1 d . . . . .
H67 H -0.425976 0.648856 -0.534773 0.041 Uiso 1 1 calc R U . . .
C13 C -0.2479(5) 0.73948(18) -0.3322(4) 0.0346(18) Uani 1 1 d . . . . .
H13 H -0.269298 0.753386 -0.358844 0.042 Uiso 1 1 calc R U . . .
C101 C 0.2873(4) 0.69209(16) -0.1246(3) 0.0271(16) Uani 1 1 d . . . . .
C311 C 1.2522(5) 0.3808(2) 1.1319(4) 0.0423(9) Uani 1 1 d . . . . .
C23 C 0.0231(4) 0.67445(18) -0.4642(3) 0.0290(17) Uani 1 1 d . . . . .
H23 H 0.032235 0.692429 -0.480283 0.035 Uiso 1 1 calc R U . . .
C196 C 0.7352(5) 0.30162(18) 0.6856(4) 0.0323(17) Uani 1 1 d . . . . .
H196 H 0.760332 0.315023 0.711399 0.039 Uiso 1 1 calc R U . . .
C71 C -0.5154(4) 0.60108(18) -0.4549(4) 0.0330(18) Uani 1 1 d . . . . .
H71 H -0.508062 0.587989 -0.421605 0.040 Uiso 1 1 calc R U . . .
C166 C 0.1412(5) 0.5355(2) -0.0316(4) 0.042(2) Uani 1 1 d . . . . .
H166 H 0.137394 0.519964 -0.004196 0.051 Uiso 1 1 calc R U . . .
C42 C -0.2682(5) 0.56106(18) -0.5856(4) 0.0337(18) Uani 1 1 d . . . . .
H42 H -0.215031 0.562234 -0.575938 0.040 Uiso 1 1 calc R U . . .
C113 C 0.5213(4) 0.6774(2) 0.0210(4) 0.0302(18) Uani 1 1 d . . . . .
H113 H 0.529780 0.695455 0.037214 0.036 Uiso 1 1 calc R U . . .
C310 C 1.3527(4) 0.41564(19) 1.0118(4) 0.0364(19) Uani 1 1 d . . . . .
H310 H 1.379281 0.399684 1.026043 0.044 Uiso 1 1 calc R U . . .
C187 C 0.7960(5) 0.43321(19) 0.7288(4) 0.0373(19) Uani 1 1 d . . . . .
C104 C 0.2721(5) 0.7469(2) -0.1724(4) 0.040(2) Uani 1 1 d . . . . .
H104 H 0.265622 0.764909 -0.189595 0.048 Uiso 1 1 calc R U . . .
C286 C 1.2337(5) 0.30125(19) 0.7562(4) 0.0363(19) Uani 1 1 d . . . . .
H286 H 1.257466 0.314879 0.730442 0.044 Uiso 1 1 calc R U . . .
C54 C -0.1748(4) 0.61684(18) -0.6321(3) 0.0301(17) Uani 1 1 d . . . . .
C75 C -0.3541(5) 0.5331(2) -0.3357(5) 0.045(2) Uani 1 1 d . . . . .
H75 H -0.351702 0.515324 -0.316861 0.054 Uiso 1 1 calc R U . . .
C175 C 0.0387(5) 0.6604(2) -0.1869(4) 0.042(2) Uani 1 1 d . . . . .
C202 C 1.0024(4) 0.33941(18) 0.4984(4) 0.0315(17) Uani 1 1 d . . . . .
H202 H 1.052335 0.331662 0.495770 0.038 Uiso 1 1 calc R U . . .
C233 C 0.5362(5) 0.35561(19) 0.5729(4) 0.0347(19) Uani 1 1 d . . . . .
H23A H 0.540866 0.336868 0.554720 0.042 Uiso 1 1 calc R U . . .
H23B H 0.575922 0.357420 0.606836 0.042 Uiso 1 1 calc R U . . .
C235 C 0.5120(5) 0.3175(2) 0.6891(4) 0.041(2) Uani 1 1 d . . . . .
H235 H 0.544953 0.313815 0.653958 0.049 Uiso 1 1 calc R U . . .
C165 C 0.1522(5) 0.5321(2) -0.0967(5) 0.050(3) Uani 1 1 d . . . . .
H165 H 0.156554 0.514157 -0.114421 0.061 Uiso 1 1 calc R U . . .
C155 C 0.0688(5) 0.6925(2) 0.2073(4) 0.040(2) Uani 1 1 d . . . . .
H155 H 0.053256 0.674044 0.214984 0.048 Uiso 1 1 calc R U . . .
C15 C -0.1887(5) 0.7247(2) -0.2342(4) 0.040(2) Uani 1 1 d . . . . .
H15 H -0.168494 0.729092 -0.192970 0.048 Uiso 1 1 calc R U . . .
C76 C -0.3466(5) 0.5562(2) -0.2994(4) 0.041(2) Uani 1 1 d . . . . .
H76 H -0.338472 0.554158 -0.254458 0.049 Uiso 1 1 calc R U . . .
C253 C 0.6617(5) 0.43852(17) 0.3450(4) 0.0353(18) Uani 1 1 d . . . . .
H253 H 0.715041 0.436764 0.353657 0.042 Uiso 1 1 calc R U . . .
C136 C 0.3439(5) 0.60382(19) 0.2459(4) 0.040(2) Uani 1 1 d . . . . .
H136 H 0.305838 0.591264 0.260149 0.048 Uiso 1 1 calc R U . . .
C177 C 0.0974(5) 0.6973(2) -0.2466(4) 0.050(3) Uani 1 1 d . . . . .
H177 H 0.134266 0.711623 -0.249239 0.060 Uiso 1 1 calc R U . . .
C22 C 0.0845(4) 0.65844(17) -0.4455(3) 0.0277(17) Uani 1 1 d . . . . .
H22 H 0.134436 0.666151 -0.448106 0.033 Uiso 1 1 calc R U . . .
C1 C -0.1631(4) 0.61730(17) -0.3479(3) 0.0258(15) Uani 1 1 d . . . . .
C43 C -0.3049(6) 0.5357(2) -0.5865(4) 0.044(2) Uani 1 1 d . . . . .
H43 H -0.276230 0.519421 -0.577908 0.053 Uiso 1 1 calc R U . . .
C36 C -0.0746(4) 0.57783(18) -0.5059(4) 0.0308(17) Uani 1 1 d . . . . .
H36 H -0.046047 0.592467 -0.524208 0.037 Uiso 1 1 calc R U . . .
C291 C 1.4952(4) 0.36430(19) 0.9191(4) 0.0362(19) Uani 1 1 d . . . . .
C82 C -0.6360(5) 0.7043(2) -0.4294(5) 0.046(2) Uani 1 1 d . . . . .
H82 H -0.670413 0.716846 -0.449351 0.056 Uiso 1 1 calc R U . . .
C302 C 1.3023(5) 0.2577(2) 1.0844(4) 0.043(2) Uani 1 1 d . . . . .
H302 H 1.291066 0.254581 1.128321 0.051 Uiso 1 1 calc R U . . .
C228 C 0.5658(4) 0.4163(2) 0.6166(4) 0.036(2) Uani 1 1 d . . . . .
H228 H 0.572748 0.400409 0.642385 0.043 Uiso 1 1 calc R U . . .
C272 C 1.2551(4) 0.38137(17) 0.8515(3) 0.0275(15) Uani 1 1 d . . . . .
C219 C 0.7587(6) 0.4633(2) 0.4796(5) 0.044(2) Uani 1 1 d . . . . .
H219 H 0.729078 0.478120 0.495759 0.053 Uiso 1 1 calc R U . . .
C300 C 1.3391(4) 0.24055(17) 0.9808(4) 0.0307(17) Uani 1 1 d . . . . .
H300 H 1.352298 0.225585 0.953696 0.037 Uiso 1 1 calc R U . . .
C60 C -0.2694(4) 0.67537(18) -0.7416(4) 0.0327(18) Uani 1 1 d . . . . .
C271 C 1.2234(4) 0.35808(17) 0.8173(3) 0.0275(15) Uani 1 1 d . . . . .
C315 C 1.3781(5) 0.3605(2) 1.1456(4) 0.0423(9) Uani 1 1 d . . . . .
H315 H 1.416977 0.348631 1.129809 0.051 Uiso 1 1 calc R U . . .
C265 C 0.5624(4) 0.30127(18) 0.2978(4) 0.0327(18) Uani 1 1 d . . . . .
C201 C 0.9944(4) 0.36580(18) 0.5205(3) 0.0287(17) Uani 1 1 d . . . . .
C58 C -0.0469(5) 0.6347(2) -0.6477(4) 0.0431(12) Uani 1 1 d . . . . .
H58 H -0.005429 0.646041 -0.633996 0.052 Uiso 1 1 calc R U . . .
C292 C 1.5034(4) 0.33800(19) 0.9431(4) 0.0349(19) Uani 1 1 d . . . . .
H292 H 1.553487 0.330439 0.946823 0.042 Uiso 1 1 calc R U . . .
C74 C -0.3655(5) 0.5364(2) -0.4021(5) 0.043(2) Uani 1 1 d . . . . .
H74 H -0.371083 0.520612 -0.428594 0.052 Uiso 1 1 calc R U . . .
C107 C 0.1974(7) 0.72438(19) 0.0162(5) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.186966 0.715180 0.057136 0.074 Uiso 1 1 calc R U . . .
H10B H 0.148847 0.729519 -0.004432 0.074 Uiso 1 1 calc R U . . .
H10C H 0.228084 0.740951 0.024146 0.074 Uiso 1 1 calc R U . . .
C352 C 0.9703(5) 0.3080(2) 0.6454(4) 0.040(2) Uani 1 1 d . . . . .
H352 H 0.975309 0.297692 0.606939 0.048 Uiso 1 1 calc R U . . .
C144 C 0.2311(5) 0.67575(18) 0.3018(4) 0.0326(18) Uani 1 1 d . . . . .
C87 C -0.5026(4) 0.6737(2) -0.1493(4) 0.040(2) Uani 1 1 d . . . . .
H87 H -0.536944 0.670846 -0.114711 0.048 Uiso 1 1 calc R U . . .
C317 C 1.1210(5) 0.41485(18) 1.1021(3) 0.0331(18) Uani 1 1 d . . . . .
C341 C 0.9534(4) 0.3649(2) 1.0253(4) 0.0381(19) Uani 1 1 d . . . . .
H341 H 0.992054 0.352129 1.037387 0.046 Uiso 1 1 calc R U . . .
C149 C 0.3018(5) 0.67935(18) 0.3303(4) 0.0339(18) Uani 1 1 d . . . . .
H149 H 0.346299 0.680935 0.304412 0.041 Uiso 1 1 calc R U . . .
C138 C 0.2456(5) 0.56220(18) 0.1483(4) 0.0356(19) Uani 1 1 d . . . . .
H138 H 0.297378 0.564392 0.135240 0.043 Uiso 1 1 calc R U . . .
C172 C -0.1364(6) 0.7041(2) -0.0108(5) 0.053(3) Uani 1 1 d . . . . .
H172 H -0.171795 0.716308 0.008713 0.064 Uiso 1 1 calc R U . . .
C66 C -0.4546(4) 0.61812(18) -0.4731(3) 0.0313(17) Uani 1 1 d . . . . .
C257 C 0.5386(5) 0.41860(18) 0.3282(4) 0.0343(18) Uani 1 1 d . . . . .
H257 H 0.506779 0.402765 0.325397 0.041 Uiso 1 1 calc R U . . .
C274 C 1.2629(4) 0.40757(19) 0.7499(4) 0.0322(18) Uani 1 1 d . . . . .
C44 C -0.3832(5) 0.53371(19) -0.5999(4) 0.042(2) Uani 1 1 d . . . . .
H44 H -0.408231 0.516356 -0.600033 0.050 Uiso 1 1 calc R U . . .
C135 C 0.4089(6) 0.6068(2) 0.2793(5) 0.057(3) Uani 1 1 d . . . . .
H135 H 0.415892 0.596283 0.317240 0.068 Uiso 1 1 calc R U . . .
C246 C 0.7472(4) 0.38156(18) 0.3103(3) 0.0300(17) Uani 1 1 d . . . . .
C158 C -0.0831(5) 0.6018(2) 0.0447(4) 0.047(2) Uani 1 1 d . . . . .
H158 H -0.124287 0.590608 0.029962 0.056 Uiso 1 1 calc R U . . .
C31 C -0.0916(5) 0.76148(19) -0.5474(4) 0.041(2) Uani 1 1 d . . . . .
H31 H -0.087021 0.779483 -0.564711 0.050 Uiso 1 1 calc R U . . .
C303 C 1.2972(5) 0.28360(19) 1.0595(4) 0.0336(19) Uani 1 1 d . . . . .
H303 H 1.282936 0.298377 1.086849 0.040 Uiso 1 1 calc R U . . .
C260 C 0.7199(5) 0.3229(2) 0.1711(4) 0.041(2) Uani 1 1 d . . . . .
H260 H 0.764630 0.322809 0.197315 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1435(4) 0.61368(18) -0.4008(4) 0.0314(18) Uani 1 1 d . . . . .
C191 C 0.7097(4) 0.30884(17) 0.6243(4) 0.0313(17) Uani 1 1 d . . . . .
C270 C 0.5832(6) 0.2738(2) 0.3104(4) 0.043(2) Uani 1 1 d . . . . .
H270 H 0.636027 0.269477 0.315715 0.052 Uiso 1 1 calc R U . . .
C327 C 1.1622(5) 0.3210(2) 1.3782(4) 0.039(2) Uani 1 1 d . . . . .
H327 H 1.166662 0.319578 1.423565 0.047 Uiso 1 1 calc R U . . .
C350 C 0.9128(4) 0.3440(2) 0.7046(4) 0.038(2) Uani 1 1 d . . . . .
H350 H 0.877224 0.358839 0.706171 0.045 Uiso 1 1 calc R U . . .
C231 C 0.5465(5) 0.46313(19) 0.5425(4) 0.041(2) Uani 1 1 d . . . . .
H231 H 0.539051 0.479145 0.517100 0.049 Uiso 1 1 calc R U . . .
C340 C 0.8858(5) 0.3650(2) 1.0577(4) 0.049(2) Uani 1 1 d . . . . .
H340 H 0.879006 0.353041 1.093259 0.059 Uiso 1 1 calc R U . . .
C258 C 0.6007(4) 0.36020(17) 0.2977(3) 0.0307(17) Uani 1 1 d . . . . .
H25D H 0.598942 0.369607 0.255572 0.037 Uiso 1 1 calc R U . . .
H25E H 0.547461 0.358356 0.313345 0.037 Uiso 1 1 calc R U . . .
C84 C -0.6108(5) 0.6696(2) -0.3521(5) 0.045(2) Uani 1 1 d . . . . .
H84 H -0.628541 0.657920 -0.318817 0.055 Uiso 1 1 calc R U . . .
C194 C 0.6919(5) 0.25474(19) 0.6734(4) 0.040(2) Uani 1 1 d . . . . .
H194 H 0.685450 0.236793 0.690554 0.048 Uiso 1 1 calc R U . . .
C56 C -0.1014(5) 0.6032(2) -0.7238(4) 0.0431(12) Uani 1 1 d . . . . .
H56 H -0.097098 0.592799 -0.762237 0.052 Uiso 1 1 calc R U . . .
C209 C 0.7986(5) 0.28482(19) 0.3822(4) 0.039(2) Uani 1 1 d . . . . .
H209 H 0.783985 0.299442 0.354406 0.047 Uiso 1 1 calc R U . . .
C347 C 1.0582(5) 0.43761(19) 0.9295(4) 0.038(2) Uani 1 1 d . . . . .
H347 H 1.054687 0.436073 0.974871 0.046 Uiso 1 1 calc R U . . .
C73 C -0.3689(4) 0.56199(17) -0.4293(4) 0.0317(17) Uani 1 1 d . . . . .
H73 H -0.376284 0.563783 -0.474320 0.038 Uiso 1 1 calc R U . . .
C348 C 1.0353(5) 0.35589(19) 0.8696(4) 0.0369(18) Uani 1 1 d . . . . .
H34D H 1.075088 0.357137 0.835997 0.044 Uiso 1 1 calc R U . . .
H34E H 1.038592 0.337185 0.888222 0.044 Uiso 1 1 calc R U . . .
C215 C 0.7898(4) 0.41482(16) 0.4795(3) 0.0267(17) Uani 1 1 d . . . . .
C314 C 1.3900(5) 0.37586(19) 1.2002(4) 0.0423(9) Uani 1 1 d . . . . .
H314 H 1.437658 0.374649 1.222500 0.051 Uiso 1 1 calc R U . . .
C50 C -0.4858(6) 0.7140(2) -0.6423(5) 0.051(2) Uani 1 1 d . . . . .
H50 H -0.538817 0.709637 -0.645351 0.061 Uiso 1 1 calc R U . . .
C326 C 1.2261(5) 0.3194(2) 1.3401(4) 0.045(2) Uani 1 1 d . . . . .
H326 H 1.275183 0.317081 1.359453 0.053 Uiso 1 1 calc R U . . .
C173 C -0.0639(7) 0.7015(2) 0.0138(5) 0.056(3) Uani 1 1 d . . . . .
H173 H -0.048180 0.711697 0.050546 0.067 Uiso 1 1 calc R U . . .
C51 C -0.4640(5) 0.7416(2) -0.6326(5) 0.047(2) Uani 1 1 d . . . . .
H51 H -0.501120 0.755826 -0.630589 0.056 Uiso 1 1 calc R U . . .
C220 C 0.7443(4) 0.43691(18) 0.5004(4) 0.0316(18) Uani 1 1 d . . . . .
H220 H 0.703192 0.433613 0.529194 0.038 Uiso 1 1 calc R U . . .
C195 C 0.7246(5) 0.27504(19) 0.7098(4) 0.0384(19) Uani 1 1 d . . . . .
H195 H 0.740503 0.271015 0.752512 0.046 Uiso 1 1 calc R U . . .
C245 C 0.4045(5) 0.31539(19) 0.5188(4) 0.041(2) Uani 1 1 d . . . . .
H245 H 0.455981 0.316174 0.504265 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0019(3) 0.62179(17) -0.4216(3) 0.0250(16) Uani 1 1 d . . . . .
H20 H -0.006182 0.603682 -0.405865 0.030 Uiso 1 1 calc R U . . .
C164 C 0.1570(5) 0.5549(2) -0.1358(4) 0.047(2) Uani 1 1 d . . . . .
H164 H 0.164224 0.552370 -0.180568 0.057 Uiso 1 1 calc R U . . .
C90 C -0.4037(5) 0.68232(19) -0.2496(4) 0.039(2) Uani 1 1 d . . . . .
H90 H -0.369730 0.685614 -0.284239 0.047 Uiso 1 1 calc R U . . .
C53 C -0.3327(5) 0.72594(18) -0.6303(4) 0.0334(18) Uani 1 1 d . . . . .
H53 H -0.279744 0.730111 -0.625533 0.040 Uiso 1 1 calc R U . . .
C223 C 0.3823(5) 0.3627(2) 0.3860(4) 0.052(3) Uani 1 1 d . . . . .
H223 H 0.375574 0.350758 0.350345 0.062 Uiso 1 1 calc R U . . .
C204 C 1.0619(5) 0.3838(2) 0.5454(4) 0.039(2) Uani 1 1 d . . . . .
C142 C 0.1256(6) 0.5817(2) 0.1761(4) 0.044(2) Uani 1 1 d . . . . .
H142 H 0.093779 0.597335 0.182392 0.053 Uiso 1 1 calc R U . . .
C238 C 0.4152(5) 0.3273(2) 0.7913(4) 0.042(2) Uani 1 1 d . . . . .
H238 H 0.380682 0.330344 0.825706 0.050 Uiso 1 1 calc R U . . .
C330 C 1.0641(4) 0.30149(18) 1.1430(4) 0.0328(18) Uani 1 1 d . . . . .
C275 C 1.2225(4) 0.38634(19) 0.7207(4) 0.033(2) Uani 1 1 d . . . . .
H275 H 1.206471 0.388336 0.677269 0.039 Uiso 1 1 calc R U . . .
C34 C -0.0474(6) 0.7469(2) -0.3527(5) 0.048(2) Uani 1 1 d . . . . .
H34A H 0.002456 0.754247 -0.365846 0.073 Uiso 1 1 calc R U . . .
H34B H -0.043929 0.740232 -0.308423 0.073 Uiso 1 1 calc R U . . .
H34C H -0.086115 0.761520 -0.355438 0.073 Uiso 1 1 calc R U . . .
C126 C 0.4314(5) 0.58202(17) 0.0643(4) 0.0334(18) Uani 1 1 d . . . . .
H126 H 0.458385 0.597282 0.081877 0.040 Uiso 1 1 calc R U . . .
C237 C 0.4704(5) 0.3070(2) 0.7960(4) 0.042(2) Uani 1 1 d . . . . .
H237 H 0.474861 0.296360 0.834159 0.050 Uiso 1 1 calc R U . . .
C148 C 0.3086(5) 0.68068(19) 0.3978(4) 0.039(2) Uani 1 1 d . . . . .
H148 H 0.357097 0.683580 0.417734 0.047 Uiso 1 1 calc R U . . .
C151 C 0.1655(5) 0.7255(2) 0.1886(4) 0.041(2) Uani 1 1 d . . . . .
H151 H 0.218325 0.729801 0.183841 0.049 Uiso 1 1 calc R U . . .
C52 C -0.3861(5) 0.7472(2) -0.6260(4) 0.042(2) Uani 1 1 d . . . . .
H52 H -0.369344 0.765542 -0.618491 0.050 Uiso 1 1 calc R U . . .
C97 C 0.3783(4) 0.56883(18) -0.2315(3) 0.0315(17) Uani 1 1 d . . . . .
C176 C 0.0890(6) 0.6819(2) -0.1883(4) 0.048(2) Uani 1 1 d . . . . .
H176 H 0.118117 0.686557 -0.151129 0.058 Uiso 1 1 calc R U . . .
C139 C 0.2160(6) 0.53587(19) 0.1550(4) 0.046(2) Uani 1 1 d . . . . .
H139 H 0.247294 0.520339 0.146281 0.055 Uiso 1 1 calc R U . . .
C62 C -0.1917(5) 0.6788(2) -0.8369(4) 0.042(2) Uani 1 1 d . . . . .
H62 H -0.142768 0.680930 -0.855962 0.051 Uiso 1 1 calc R U . . .
C17 C -0.3003(6) 0.72300(18) -0.4590(4) 0.043(2) Uani 1 1 d . . . . .
H17A H -0.267465 0.738781 -0.469060 0.064 Uiso 1 1 calc R U . . .
H17B H -0.346935 0.729449 -0.437804 0.064 Uiso 1 1 calc R U . . .
H17C H -0.314101 0.713393 -0.498817 0.064 Uiso 1 1 calc R U . . .
C127 C 0.4507(5) 0.5556(2) 0.0838(4) 0.047(2) Uani 1 1 d . . . . .
H127 H 0.491482 0.552697 0.113421 0.056 Uiso 1 1 calc R U . . .
C333 C 0.9536(5) 0.2602(2) 1.1295(5) 0.050(2) Uani 1 1 d . . . . .
H333 H 0.916001 0.246131 1.126048 0.060 Uiso 1 1 calc R U . . .
C247 C 0.8079(4) 0.36559(19) 0.3317(4) 0.0334(18) Uani 1 1 d . . . . .
H247 H 0.802493 0.355664 0.370729 0.040 Uiso 1 1 calc R U . . .
C236 C 0.5188(6) 0.3021(2) 0.7455(4) 0.046(2) Uani 1 1 d . . . . .
H236 H 0.557032 0.288234 0.748941 0.055 Uiso 1 1 calc R U . . .
C88 C -0.4478(4) 0.6936(2) -0.1441(4) 0.037(2) Uani 1 1 d . . . . .
H88 H -0.444398 0.704496 -0.106325 0.045 Uiso 1 1 calc R U . . .
C32 C -0.1128(5) 0.7396(2) -0.5869(4) 0.043(2) Uani 1 1 d . . . . .
H32 H -0.123487 0.742672 -0.631101 0.052 Uiso 1 1 calc R U . . .
C114 C 0.6420(5) 0.6172(3) -0.0472(5) 0.0570(14) Uani 1 1 d . . . . .
C180 C -0.0051(5) 0.6546(2) -0.2394(4) 0.041(2) Uani 1 1 d . . . . .
H180 H -0.040397 0.639692 -0.238111 0.049 Uiso 1 1 calc R U . . .
C121 C 0.4053(5) 0.76391(19) 0.1022(4) 0.039(2) Uani 1 1 d . . . . .
H121 H 0.408987 0.782064 0.118908 0.047 Uiso 1 1 calc R U . . .
C304 C 1.3712(5) 0.2514(2) 0.8514(4) 0.041(2) Uani 1 1 d . . . . .
H30A H 1.377059 0.258399 0.807644 0.061 Uiso 1 1 calc R U . . .
H30B H 1.331078 0.237248 0.851963 0.061 Uiso 1 1 calc R U . . .
H30C H 1.419795 0.243342 0.866089 0.061 Uiso 1 1 calc R U . . .
C241 C 0.3052(5) 0.3298(2) 0.5899(4) 0.041(2) Uani 1 1 d . . . . .
H241 H 0.286952 0.341293 0.623423 0.049 Uiso 1 1 calc R U . . .
C48 C -0.3543(5) 0.69908(19) -0.6413(4) 0.0355(19) Uani 1 1 d . . . . .
C49 C -0.4333(5) 0.6932(2) -0.6476(5) 0.046(2) Uani 1 1 d . . . . .
H49 H -0.449962 0.674905 -0.655381 0.055 Uiso 1 1 calc R U . . .
C80 C -0.5110(6) 0.6839(2) -0.4220(4) 0.047(2) Uani 1 1 d . . . . .
H80 H -0.459679 0.682869 -0.436795 0.057 Uiso 1 1 calc R U . . .
C89 C -0.3970(5) 0.6977(2) -0.1940(4) 0.041(2) Uani 1 1 d . . . . .
H89 H -0.357697 0.711185 -0.190102 0.049 Uiso 1 1 calc R U . . .
C264 C 0.5860(4) 0.3250(2) 0.1587(4) 0.048(3) Uani 1 1 d . . . . .
H264 H 0.536399 0.326373 0.177134 0.057 Uiso 1 1 calc R U . . .
C360 C 0.8066(4) 0.3302(2) 0.8519(4) 0.044(2) Uani 1 1 d . . . . .
H360 H 0.787613 0.341335 0.817962 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2189(5) 0.6289(2) -0.4011(5) 0.050(2) Uani 1 1 d . . . . .
H26A H 0.229807 0.635215 -0.444798 0.074 Uiso 1 1 calc R U . . .
H26B H 0.259898 0.616517 -0.386625 0.074 Uiso 1 1 calc R U . . .
H26C H 0.215931 0.644737 -0.372248 0.074 Uiso 1 1 calc R U . . .
C329 C 1.0851(5) 0.3254(3) 1.2835(4) 0.053(3) Uani 1 1 d . . . . .
H329 H 1.035697 0.327286 1.264513 0.064 Uiso 1 1 calc R U . . .
C81 C -0.5629(6) 0.7024(2) -0.4509(5) 0.052(2) Uani 1 1 d . . . . .
H81 H -0.546671 0.713578 -0.485683 0.062 Uiso 1 1 calc R U . . .
C99 C 0.3500(6) 0.5421(2) -0.2038(5) 0.058(3) Uani 1 1 d . . . . .
H99A H 0.370688 0.539837 -0.160322 0.087 Uiso 1 1 calc R U . . .
H99B H 0.366924 0.526834 -0.230857 0.087 Uiso 1 1 calc R U . . .
H99C H 0.293796 0.542383 -0.202270 0.087 Uiso 1 1 calc R U . . .
C301 C 1.3240(5) 0.23589(19) 1.0451(4) 0.041(2) Uani 1 1 d . . . . .
H301 H 1.328457 0.217867 1.062387 0.049 Uiso 1 1 calc R U . . .
C112 C 0.5829(4) 0.6619(2) 0.0024(4) 0.035(2) Uani 1 1 d . . . . .
H112 H 0.632646 0.669673 0.006481 0.042 Uiso 1 1 calc R U . . .
C284 C 1.1923(5) 0.2542(2) 0.7682(4) 0.045(2) Uani 1 1 d . . . . .
H284 H 1.185844 0.236292 0.750810 0.054 Uiso 1 1 calc R U . . .
C37 C -0.0590(5) 0.5512(2) -0.5238(4) 0.044(2) Uani 1 1 d . . . . .
H37 H -0.020364 0.547498 -0.554646 0.053 Uiso 1 1 calc R U . . .
C250 C 0.8264(6) 0.3946(2) 0.2196(4) 0.048(2) Uani 1 1 d . . . . .
H250 H 0.832232 0.404457 0.180502 0.058 Uiso 1 1 calc R U . . .
C356 C 0.9055(5) 0.3168(2) 0.9247(4) 0.046(2) Uani 1 1 d . . . . .
H356 H 0.956705 0.317978 0.940317 0.055 Uiso 1 1 calc R U . . .
C110 C 0.5023(4) 0.62510(18) -0.0229(3) 0.0332(18) Uani 1 1 d . . . . .
H110 H 0.494671 0.606971 -0.038771 0.040 Uiso 1 1 calc R U . . .
C157 C -0.0139(4) 0.60043(19) 0.0147(4) 0.0350(11) Uani 1 1 d . . . . .
H157 H -0.006866 0.587831 -0.019631 0.042 Uiso 1 1 calc R U . . .
C27 C 0.1287(5) 0.6040(2) -0.3317(4) 0.045(2) Uani 1 1 d . . . . .
H27A H 0.119382 0.619964 -0.304159 0.067 Uiso 1 1 calc R U . . .
H27B H 0.173546 0.593866 -0.315678 0.067 Uiso 1 1 calc R U . . .
H27C H 0.083692 0.591884 -0.331150 0.067 Uiso 1 1 calc R U . . .
C321 C 1.1385(6) 0.4642(2) 1.0953(5) 0.051(3) Uani 1 1 d . . . . .
H321 H 1.171032 0.479769 1.090424 0.061 Uiso 1 1 calc R U . . .
C273 C 1.2745(4) 0.40508(17) 0.8158(4) 0.0289(17) Uani 1 1 d . . . . .
H273 H 1.296792 0.420183 0.838128 0.035 Uiso 1 1 calc R U . . .
C168 C 0.1158(4) 0.64249(18) -0.0740(4) 0.0312(3) Uani 1 1 d . . . . .
H16A H 0.154219 0.639603 -0.108161 0.037 Uiso 1 1 calc R U . . .
H16B H 0.122929 0.661485 -0.057903 0.037 Uiso 1 1 calc R U . . .
C226 C 0.4048(4) 0.39869(19) 0.4858(4) 0.0352(19) Uani 1 1 d . . . . .
H226 H 0.412443 0.411621 0.519472 0.042 Uiso 1 1 calc R U . . .
C248 C 0.8756(5) 0.3635(2) 0.2988(4) 0.046(2) Uani 1 1 d . . . . .
H248 H 0.915470 0.351986 0.314427 0.056 Uiso 1 1 calc R U . . .
C210 C 0.8049(5) 0.2585(2) 0.3578(4) 0.045(2) Uani 1 1 d . . . . .
H210 H 0.794793 0.255134 0.313653 0.054 Uiso 1 1 calc R U . . .
C103 C 0.3049(5) 0.7262(2) -0.2088(4) 0.038(2) Uani 1 1 d . . . . .
H103 H 0.322750 0.730448 -0.250654 0.046 Uiso 1 1 calc R U . . .
C205 C 1.0461(5) 0.3932(3) 0.6146(5) 0.056(3) Uani 1 1 d . . . . .
H20A H 0.997425 0.403262 0.615887 0.084 Uiso 1 1 calc R U . . .
H20B H 1.087726 0.405242 0.629343 0.084 Uiso 1 1 calc R U . . .
H20C H 1.043074 0.377073 0.642768 0.084 Uiso 1 1 calc R U . . .
C344 C 1.0698(5) 0.4428(2) 0.7978(4) 0.042(2) Uani 1 1 d . . . . .
H344 H 1.074118 0.444492 0.752555 0.050 Uiso 1 1 calc R U . . .
C133 C 0.4554(5) 0.6400(2) 0.2049(4) 0.043(2) Uani 1 1 d . . . . .
H133 H 0.493740 0.652743 0.192175 0.051 Uiso 1 1 calc R U . . .
C83 C -0.6609(5) 0.6884(2) -0.3796(5) 0.051(3) Uani 1 1 d . . . . .
H83 H -0.711757 0.690205 -0.364016 0.061 Uiso 1 1 calc R U . . .
C346 C 1.0606(5) 0.4635(2) 0.9014(5) 0.046(2) Uani 1 1 d . . . . .
H346 H 1.058899 0.479464 0.927550 0.055 Uiso 1 1 calc R U . . .
C211 C 0.8256(4) 0.2373(2) 0.3972(5) 0.047(2) Uani 1 1 d . . . . .
H211 H 0.830100 0.219299 0.380051 0.057 Uiso 1 1 calc R U . . .
C161 C 0.0343(4) 0.6353(2) 0.0841(4) 0.0350(11) Uani 1 1 d . . . . .
H161 H 0.074552 0.647307 0.096913 0.042 Uiso 1 1 calc R U . . .
C306 C 1.2558(5) 0.4363(2) 0.9464(4) 0.037(2) Uani 1 1 d . . . . .
H306 H 1.215782 0.434604 0.915416 0.045 Uiso 1 1 calc R U . . .
C38 C -0.1005(5) 0.52924(18) -0.4962(4) 0.0382(19) Uani 1 1 d . . . . .
H38 H -0.087491 0.510736 -0.506018 0.046 Uiso 1 1 calc R U . . .
C243 C 0.2803(5) 0.2947(2) 0.5109(5) 0.048(2) Uani 1 1 d . . . . .
H243 H 0.245806 0.282051 0.491228 0.058 Uiso 1 1 calc R U . . .
C318 C 1.0440(5) 0.41894(19) 1.1110(4) 0.040(2) Uani 1 1 d . . . . .
H318 H 1.011388 0.403529 1.117419 0.048 Uiso 1 1 calc R U . . .
C57 C -0.0412(5) 0.6192(2) -0.7037(4) 0.0431(12) Uani 1 1 d . . . . .
H57 H 0.004674 0.619642 -0.728007 0.052 Uiso 1 1 calc R U . . .
C63 C -0.2547(5) 0.6769(2) -0.8750(4) 0.044(2) Uani 1 1 d . . . . .
H63 H -0.249683 0.676820 -0.920393 0.053 Uiso 1 1 calc R U . . .
C336 C 0.9674(4) 0.38312(18) 0.9747(3) 0.0298(16) Uani 1 1 d . . . . .
C222 C 0.4516(4) 0.36351(19) 0.4173(4) 0.0346(19) Uani 1 1 d . . . . .
H222 H 0.491376 0.351333 0.404748 0.041 Uiso 1 1 calc R U . . .
C120 C 0.3846(5) 0.74271(19) 0.1420(4) 0.0367(19) Uani 1 1 d . . . . .
H120 H 0.373850 0.746195 0.185882 0.044 Uiso 1 1 calc R U . . .
C156 C 0.0460(4) 0.6172(2) 0.0339(4) 0.0350(11) Uani 1 1 d . . . . .
C69 C -0.5962(4) 0.6213(2) -0.5346(4) 0.042(2) Uani 1 1 d . . . . .
H69 H -0.644446 0.622081 -0.556082 0.051 Uiso 1 1 calc R U . . .
C309 C 1.3721(6) 0.4414(2) 1.0367(5) 0.054(3) Uani 1 1 d . . . . .
H309 H 1.412277 0.443003 1.067530 0.064 Uiso 1 1 calc R U . . .
C255 C 0.5525(5) 0.46737(18) 0.3270(4) 0.041(2) Uani 1 1 d . . . . .
H255 H 0.530972 0.485237 0.322801 0.049 Uiso 1 1 calc R U . . .
C254 C 0.6288(5) 0.46475(19) 0.3385(4) 0.043(2) Uani 1 1 d . . . . .
H254 H 0.660064 0.480693 0.342152 0.051 Uiso 1 1 calc R U . . .
C229 C 0.5648(5) 0.4420(2) 0.6454(4) 0.041(2) Uani 1 1 d . . . . .
H229 H 0.570743 0.443530 0.690619 0.049 Uiso 1 1 calc R U . . .
C163 C 0.1516(5) 0.5813(2) -0.1119(4) 0.039(2) Uani 1 1 d . . . . .
H163 H 0.155086 0.596747 -0.139745 0.047 Uiso 1 1 calc R U . . .
C320 C 1.0585(6) 0.4677(2) 1.1037(4) 0.051(2) Uani 1 1 d . . . . .
H320 H 1.037253 0.485717 1.104439 0.061 Uiso 1 1 calc R U . . .
C242 C 0.2567(5) 0.3111(2) 0.5628(5) 0.048(2) Uani 1 1 d . . . . .
H242 H 0.206208 0.309087 0.579071 0.057 Uiso 1 1 calc R U . . .
C190 C 0.8824(5) 0.4329(2) 0.7267(5) 0.049(2) Uani 1 1 d . . . . .
H19A H 0.901654 0.416418 0.748549 0.074 Uiso 1 1 calc R U . . .
H19B H 0.902547 0.449346 0.748198 0.074 Uiso 1 1 calc R U . . .
H19C H 0.899236 0.432760 0.681866 0.074 Uiso 1 1 calc R U . . .
C146 C 0.1728(5) 0.6743(2) 0.4056(4) 0.049(3) Uani 1 1 d . . . . .
H146 H 0.128162 0.672352 0.431072 0.059 Uiso 1 1 calc R U . . .
C261 C 0.7280(5) 0.3215(2) 0.1040(5) 0.047(2) Uani 1 1 d . . . . .
H261 H 0.777493 0.320107 0.085450 0.057 Uiso 1 1 calc R U . . .
C287 C 1.1158(6) 0.2762(2) 0.9577(4) 0.046(2) Uani 1 1 d . . . . .
H28A H 1.149699 0.261082 0.970864 0.070 Uiso 1 1 calc R U . . .
H28B H 1.071393 0.268719 0.934537 0.070 Uiso 1 1 calc R U . . .
H28C H 1.098353 0.286137 0.995854 0.070 Uiso 1 1 calc R U . . .
C262 C 0.6646(6) 0.3223(2) 0.0663(4) 0.051(3) Uani 1 1 d . . . . .
H262 H 0.669419 0.321728 0.020925 0.061 Uiso 1 1 calc R U . . .
C152 C 0.1123(5) 0.7470(2) 0.1823(4) 0.042(2) Uani 1 1 d . . . . .
H152 H 0.128116 0.765322 0.173361 0.050 Uiso 1 1 calc R U . . .
C351 C 0.9174(5) 0.3284(2) 0.6492(4) 0.044(2) Uani 1 1 d . . . . .
H351 H 0.883672 0.331916 0.614147 0.053 Uiso 1 1 calc R U . . .
C335 C 1.0845(5) 0.2743(2) 1.1293(4) 0.040(2) Uani 1 1 d . . . . .
H335 H 1.136943 0.269632 1.123864 0.048 Uiso 1 1 calc R U . . .
C214 C 0.8689(5) 0.2519(2) 0.5908(4) 0.041(2) Uani 1 1 d . . . . .
H21A H 0.914759 0.242642 0.574423 0.061 Uiso 1 1 calc R U . . .
H21B H 0.826235 0.238793 0.592155 0.061 Uiso 1 1 calc R U . . .
H21C H 0.879312 0.258829 0.634199 0.061 Uiso 1 1 calc R U . . .
C277 C 1.2911(7) 0.4329(3) 0.7149(6) 0.0701(17) Uani 1 1 d . . . . .
C124 C 0.4490(6) 0.7488(2) -0.0907(4) 0.046(2) Uani 1 1 d . . . . .
H12A H 0.455331 0.741881 -0.134520 0.069 Uiso 1 1 calc R U . . .
H12B H 0.497144 0.757079 -0.075810 0.069 Uiso 1 1 calc R U . . .
H12C H 0.408187 0.762644 -0.090066 0.069 Uiso 1 1 calc R U . . .
C154 C 0.0137(6) 0.7136(2) 0.2023(5) 0.051(2) Uani 1 1 d . . . . .
H154 H -0.038952 0.709224 0.207695 0.061 Uiso 1 1 calc R U . . .
C197 C 0.6163(6) 0.2762(2) 0.4841(4) 0.047(2) Uani 1 1 d . . . . .
H19D H 0.593474 0.286486 0.448247 0.070 Uiso 1 1 calc R U . . .
H19E H 0.575740 0.267136 0.508518 0.070 Uiso 1 1 calc R U . . .
H19F H 0.651714 0.262334 0.467296 0.070 Uiso 1 1 calc R U . . .
C145 C 0.1676(5) 0.6737(2) 0.3392(4) 0.043(2) Uani 1 1 d . . . . .
H145 H 0.118597 0.671917 0.319393 0.051 Uiso 1 1 calc R U . . .
C244 C 0.3540(6) 0.2972(2) 0.4891(4) 0.048(2) Uani 1 1 d . . . . .
H244 H 0.370585 0.286476 0.453721 0.058 Uiso 1 1 calc R U . . .
C338 C 0.8376(5) 0.4003(2) 0.9888(5) 0.053(3) Uani 1 1 d . . . . .
H338 H 0.797442 0.412495 0.976402 0.063 Uiso 1 1 calc R U . . .
C339 C 0.8275(5) 0.3824(3) 1.0393(5) 0.057(3) Uani 1 1 d . . . . .
H339 H 0.780067 0.381985 1.061454 0.068 Uiso 1 1 calc R U . . .
C266 C 0.4870(5) 0.3067(2) 0.2931(4) 0.044(2) Uani 1 1 d . . . . .
H266 H 0.470981 0.325137 0.286449 0.052 Uiso 1 1 calc R U . . .
C221 C 0.4642(4) 0.38192(18) 0.4672(3) 0.0304(17) Uani 1 1 d . . . . .
C143 C 0.1855(5) 0.64018(18) 0.2022(4) 0.0336(18) Uani 1 1 d . . . . .
H14A H 0.184949 0.630593 0.244095 0.040 Uiso 1 1 calc R U . . .
H14B H 0.131795 0.641833 0.186879 0.040 Uiso 1 1 calc R U . . .
C111 C 0.5765(4) 0.63501(19) -0.0222(4) 0.0324(19) Uani 1 1 d . . . . .
C159 C -0.0943(5) 0.6193(2) 0.0961(4) 0.048(2) Uani 1 1 d . . . . .
H159 H -0.142265 0.619753 0.117424 0.057 Uiso 1 1 calc R U . . .
C61 C -0.1974(5) 0.67757(19) -0.7685(4) 0.040(2) Uani 1 1 d . . . . .
H61 H -0.152780 0.678272 -0.742205 0.048 Uiso 1 1 calc R U . . .
C249 C 0.8856(6) 0.3784(2) 0.2424(4) 0.052(2) Uani 1 1 d . . . . .
H249 H 0.932627 0.377356 0.219841 0.062 Uiso 1 1 calc R U . . .
C337 C 0.9080(4) 0.4006(2) 0.9557(4) 0.039(2) Uani 1 1 d . . . . .
H337 H 0.914866 0.412632 0.920336 0.047 Uiso 1 1 calc R U . . .
C268 C 0.4547(6) 0.2595(2) 0.3078(5) 0.050(2) Uani 1 1 d . . . . .
H268 H 0.417777 0.245148 0.309568 0.060 Uiso 1 1 calc R U . . .
C319 C 1.0122(6) 0.4457(2) 1.1108(4) 0.049(2) Uani 1 1 d . . . . .
H319 H 0.958513 0.448138 1.115613 0.059 Uiso 1 1 calc R U . . .
C169 C -0.0379(5) 0.6669(2) -0.0694(4) 0.041(2) Uani 1 1 d . . . . .
C129 C 0.3498(5) 0.5377(2) 0.0177(4) 0.045(2) Uani 1 1 d . . . . .
H129 H 0.321109 0.522385 0.002571 0.053 Uiso 1 1 calc R U . . .
C64 C -0.3268(5) 0.6751(3) -0.8472(4) 0.053(3) Uani 1 1 d . . . . .
H64 H -0.371381 0.674541 -0.873640 0.064 Uiso 1 1 calc R U . . .
C269 C 0.5311(6) 0.2533(2) 0.3153(5) 0.046(2) Uani 1 1 d . . . . .
H269 H 0.547064 0.234966 0.323880 0.056 Uiso 1 1 calc R U . . .
C153 C 0.0342(5) 0.7402(2) 0.1899(5) 0.050(2) Uani 1 1 d . . . . .
H153 H -0.004014 0.754104 0.186431 0.060 Uiso 1 1 calc R U . . .
C251 C 0.7589(6) 0.3966(2) 0.2535(4) 0.047(2) Uani 1 1 d . . . . .
H251 H 0.719419 0.408375 0.238180 0.057 Uiso 1 1 calc R U . . .
C140 C 0.1420(6) 0.5322(2) 0.1742(5) 0.052(2) Uani 1 1 d . . . . .
H140 H 0.122281 0.514260 0.181383 0.062 Uiso 1 1 calc R U . . .
C354 C 1.0109(5) 0.31734(19) 0.7531(4) 0.041(2) Uani 1 1 d . . . . .
H354 H 1.042740 0.313212 0.789017 0.049 Uiso 1 1 calc R U . . .
C332 C 0.9320(5) 0.2872(2) 1.1407(5) 0.050(2) Uani 1 1 d . . . . .
H332 H 0.879278 0.291796 1.144061 0.060 Uiso 1 1 calc R U . . .
C147 C 0.2432(5) 0.6777(2) 0.4341(4) 0.043(2) Uani 1 1 d . . . . .
H147 H 0.247123 0.677981 0.479589 0.052 Uiso 1 1 calc R U . . .
C225 C 0.3336(6) 0.3968(2) 0.4555(5) 0.057(3) Uani 1 1 d . . . . .
H225 H 0.292392 0.407907 0.469925 0.068 Uiso 1 1 calc R U . . .
C263 C 0.5919(6) 0.3239(3) 0.0943(5) 0.060(3) Uani 1 1 d . . . . .
H263 H 0.547155 0.324123 0.068025 0.072 Uiso 1 1 calc R U . . .
C86 C -0.5094(4) 0.65765(19) -0.2042(4) 0.0347(19) Uani 1 1 d . . . . .
H86 H -0.547670 0.643789 -0.206749 0.042 Uiso 1 1 calc R U . . .
C359 C 0.7596(5) 0.3113(2) 0.8793(6) 0.059(3) Uani 1 1 d . . . . .
H359 H 0.709379 0.308813 0.862373 0.071 Uiso 1 1 calc R U . . .
C256 C 0.5055(5) 0.44472(19) 0.3214(4) 0.040(2) Uani 1 1 d . . . . .
H256 H 0.452177 0.446749 0.313193 0.048 Uiso 1 1 calc R U . . .
C131 C 0.3317(4) 0.61918(18) 0.1897(3) 0.0315(16) Uani 1 1 d . . . . .
C230 C 0.5551(5) 0.4653(2) 0.6084(5) 0.048(2) Uani 1 1 d . . . . .
H230 H 0.554265 0.482881 0.628214 0.057 Uiso 1 1 calc R U . . .
C267 C 0.4311(5) 0.2860(2) 0.2976(5) 0.050(2) Uani 1 1 d . . . . .
H267 H 0.378131 0.290317 0.293752 0.060 Uiso 1 1 calc R U . . .
C134 C 0.4656(6) 0.6245(3) 0.2612(4) 0.059(3) Uani 1 1 d . . . . .
H134 H 0.511130 0.626189 0.286188 0.071 Uiso 1 1 calc R U . . .
C294 C 1.5616(7) 0.3817(3) 0.8925(7) 0.083(2) Uani 1 1 d . . . . .
C279 C 1.3796(7) 0.4316(3) 0.7135(6) 0.0701(17) Uani 1 1 d . . . . .
H27D H 1.400010 0.434096 0.757081 0.105 Uiso 1 1 calc R U . . .
H27E H 1.399124 0.446317 0.685738 0.105 Uiso 1 1 calc R U . . .
H27F H 1.395919 0.413748 0.696750 0.105 Uiso 1 1 calc R U . . .
C188 C 0.7663(6) 0.45967(19) 0.6973(5) 0.046(2) Uani 1 1 d . . . . .
H18A H 0.774817 0.458803 0.650898 0.069 Uiso 1 1 calc R U . . .
H18B H 0.793820 0.475525 0.715246 0.069 Uiso 1 1 calc R U . . .
H18C H 0.711342 0.461616 0.705662 0.069 Uiso 1 1 calc R U . . .
C358 C 0.7824(6) 0.2963(2) 0.9296(5) 0.050(2) Uani 1 1 d . . . . .
H358 H 0.747521 0.283775 0.948671 0.060 Uiso 1 1 calc R U . . .
C68 C -0.5363(4) 0.6389(2) -0.5541(4) 0.039(2) Uani 1 1 d . . . . .
H68 H -0.543678 0.651676 -0.588039 0.047 Uiso 1 1 calc R U . . .
C353 C 1.0177(6) 0.3022(2) 0.6985(4) 0.049(2) Uani 1 1 d . . . . .
H353 H 1.054358 0.287797 0.696305 0.059 Uiso 1 1 calc R U . . .
C160 C -0.0349(5) 0.6361(2) 0.1161(4) 0.048(2) Uani 1 1 d . . . . .
H160 H -0.041521 0.648143 0.151548 0.057 Uiso 1 1 calc R U . . .
C224 C 0.3219(5) 0.3791(2) 0.4054(5) 0.055(3) Uani 1 1 d . . . . .
H224 H 0.273451 0.378170 0.384356 0.066 Uiso 1 1 calc R U . . .
C331 C 0.9871(5) 0.3074(2) 1.1470(5) 0.046(2) Uani 1 1 d . . . . .
H331 H 0.971515 0.325821 1.154256 0.055 Uiso 1 1 calc R U . . .
C206 C 1.1369(5) 0.3687(2) 0.5455(5) 0.059(3) Uani 1 1 d . . . . .
H20D H 1.130063 0.350471 0.564877 0.089 Uiso 1 1 calc R U . . .
H20E H 1.174952 0.379109 0.570303 0.089 Uiso 1 1 calc R U . . .
H20F H 1.154804 0.366534 0.501220 0.089 Uiso 1 1 calc R U . . .
C307 C 1.2746(6) 0.4621(2) 0.9715(5) 0.055(3) Uani 1 1 d . . . . .
H307 H 1.247643 0.478049 0.957877 0.066 Uiso 1 1 calc R U . . .
C328 C 1.0916(6) 0.3246(3) 1.3493(4) 0.062(3) Uani 1 1 d . . . . .
H328 H 1.047077 0.326517 1.375004 0.074 Uiso 1 1 calc R U . . .
C65 C -0.3339(5) 0.6743(2) -0.7809(4) 0.047(2) Uani 1 1 d . . . . .
H65 H -0.383292 0.672866 -0.762285 0.056 Uiso 1 1 calc R U . . .
C366 C 0.2588(6) 0.5725(3) 0.4035(5) 0.060(3) Uani 1 1 d . . . . .
H366 H 0.311481 0.573351 0.415329 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1482(5) 0.5888(2) -0.4448(5) 0.055(3) Uani 1 1 d . . . . .
H25A H 0.102532 0.577335 -0.439122 0.082 Uiso 1 1 calc R U . . .
H25B H 0.194145 0.578120 -0.434256 0.082 Uiso 1 1 calc R U . . .
H25C H 0.150789 0.595014 -0.489556 0.082 Uiso 1 1 calc R U . . .
C334 C 1.0287(6) 0.2542(2) 1.1236(5) 0.056(3) Uani 1 1 d . . . . .
H334 H 1.043599 0.235709 1.115363 0.067 Uiso 1 1 calc R U . . .
C100 C 0.4655(5) 0.5693(2) -0.2230(5) 0.051(2) Uani 1 1 d . . . . .
H10D H 0.487077 0.584354 -0.248305 0.077 Uiso 1 1 calc R U . . .
H10E H 0.486946 0.551745 -0.237618 0.077 Uiso 1 1 calc R U . . .
H10F H 0.478197 0.571997 -0.177528 0.077 Uiso 1 1 calc R U . . .
C312 C 1.2636(5) 0.3960(2) 1.1883(4) 0.0423(9) Uani 1 1 d . . . . .
H312 H 1.224797 0.408191 1.202738 0.051 Uiso 1 1 calc R U . . .
C128 C 0.4094(7) 0.53335(19) 0.0592(5) 0.056(3) Uani 1 1 d . . . . .
H128 H 0.422711 0.515131 0.071477 0.067 Uiso 1 1 calc R U . . .
C117 C 0.7185(5) 0.6314(3) -0.0424(5) 0.0570(14) Uani 1 1 d . . . . .
H11A H 0.716195 0.648976 -0.065228 0.085 Uiso 1 1 calc R U . . .
H11B H 0.758101 0.619716 -0.061560 0.085 Uiso 1 1 calc R U . . .
H11C H 0.731133 0.634671 0.002914 0.085 Uiso 1 1 calc R U . . .
C345 C 1.0654(5) 0.4661(2) 0.8356(5) 0.051(3) Uani 1 1 d . . . . .
H345 H 1.065756 0.483851 0.816399 0.062 Uiso 1 1 calc R U . . .
C174 C -0.0122(6) 0.6829(2) -0.0175(5) 0.053(2) Uani 1 1 d . . . . .
H174 H 0.039408 0.681409 -0.003089 0.063 Uiso 1 1 calc R U . . .
C170 C -0.1087(7) 0.6701(2) -0.0921(5) 0.061(3) Uani 1 1 d . . . . .
H170 H -0.125227 0.659420 -0.127743 0.073 Uiso 1 1 calc R U . . .
C357 C 0.8547(6) 0.2987(2) 0.9539(4) 0.050(2) Uani 1 1 d . . . . .
H357 H 0.870213 0.288135 0.990128 0.060 Uiso 1 1 calc R U . . .
C141 C 0.0957(7) 0.5553(2) 0.1829(5) 0.058(3) Uani 1 1 d . . . . .
H141 H 0.043194 0.553031 0.193650 0.069 Uiso 1 1 calc R U . . .
C189 C 0.7734(6) 0.4325(3) 0.8004(4) 0.058(3) Uani 1 1 d . . . . .
H18D H 0.717422 0.433373 0.803960 0.088 Uiso 1 1 calc R U . . .
H18E H 0.796274 0.448305 0.822630 0.088 Uiso 1 1 calc R U . . .
H18F H 0.792101 0.415429 0.819941 0.088 Uiso 1 1 calc R U . . .
C308 C 1.3334(7) 0.4641(2) 1.0169(6) 0.065(3) Uani 1 1 d . . . . .
H308 H 1.346571 0.481559 1.034100 0.079 Uiso 1 1 calc R U . . .
C171 C -0.1589(7) 0.6887(2) -0.0646(6) 0.062(3) Uani 1 1 d . . . . .
H171 H -0.208734 0.691101 -0.082407 0.074 Uiso 1 1 calc R U . . .
C10 C -0.0358(5) 0.5684(2) -0.2071(6) 0.059(3) Uani 1 1 d . . . . .
H10G H -0.015008 0.566535 -0.250456 0.089 Uiso 1 1 calc R U . . .
H10H H -0.015471 0.553696 -0.179711 0.089 Uiso 1 1 calc R U . . .
H10I H -0.020798 0.586316 -0.189257 0.089 Uiso 1 1 calc R U . . .
C8 C -0.1453(6) 0.5401(2) -0.2430(5) 0.053(3) Uani 1 1 d . . . . .
H8A H -0.199354 0.540941 -0.256103 0.079 Uiso 1 1 calc R U . . .
H8B H -0.137581 0.524624 -0.213584 0.079 Uiso 1 1 calc R U . . .
H8C H -0.113243 0.537597 -0.281066 0.079 Uiso 1 1 calc R U . . .
C362 C 0.1459(6) 0.5948(3) 0.3648(4) 0.062(3) Uani 1 1 d . . . . .
H362 H 0.120720 0.610985 0.350346 0.075 Uiso 1 1 calc R U . . .
C313 C 1.3320(5) 0.3934(2) 1.2234(4) 0.0423(9) Uani 1 1 d . . . . .
H313 H 1.339123 0.403259 1.262343 0.051 Uiso 1 1 calc R U . . .
C116 C 0.6274(5) 0.6104(3) -0.1182(5) 0.0570(14) Uani 1 1 d . . . . .
H11D H 0.575779 0.602713 -0.123379 0.085 Uiso 1 1 calc R U . . .
H11E H 0.665356 0.596902 -0.132749 0.085 Uiso 1 1 calc R U . . .
H11F H 0.631880 0.627202 -0.143890 0.085 Uiso 1 1 calc R U . . .
C377 C 0.3490(9) 0.4705(3) 0.2054(6) 0.0906(18) Uani 1 1 d . . . . .
H377 H 0.348136 0.454172 0.180540 0.109 Uiso 1 1 calc R U . . .
C365 C 0.2205(6) 0.5486(3) 0.4092(6) 0.072(3) Uani 1 1 d . . . . .
H365 H 0.246010 0.532633 0.424665 0.087 Uiso 1 1 calc R U . . .
C115 C 0.6457(5) 0.5904(2) -0.0092(5) 0.0570(14) Uani 1 1 d . . . . .
H11G H 0.662425 0.594235 0.034875 0.085 Uiso 1 1 calc R U . . .
H11H H 0.682222 0.577790 -0.029485 0.085 Uiso 1 1 calc R U . . .
H11I H 0.594777 0.581809 -0.008571 0.085 Uiso 1 1 calc R U . . .
C378 C 0.2913(9) 0.4755(3) 0.2459(6) 0.0906(18) Uani 1 1 d . . . . .
H378 H 0.250756 0.462670 0.250734 0.109 Uiso 1 1 calc R U . . .
C295 C 1.5456(7) 0.3901(3) 0.8238(6) 0.083(2) Uani 1 1 d . . . . .
H29A H 1.512344 0.376424 0.803218 0.125 Uiso 1 1 calc R U . . .
H29B H 1.594034 0.391372 0.800329 0.125 Uiso 1 1 calc R U . . .
H29C H 1.520043 0.408100 0.823251 0.125 Uiso 1 1 calc R U . . .
C367 C 0.4116(9) 0.5075(3) 0.4380(6) 0.0876(17) Uani 1 1 d . . . . .
H367 H 0.434194 0.510400 0.397122 0.105 Uiso 1 1 calc R U . . .
C9 C -0.1545(9) 0.5659(3) -0.1417(5) 0.085(5) Uani 1 1 d . . . . .
H9A H -0.138653 0.582644 -0.119080 0.128 Uiso 1 1 calc R U . . .
H9B H -0.134158 0.549754 -0.119123 0.128 Uiso 1 1 calc R U . . .
H9C H -0.210602 0.564903 -0.143185 0.128 Uiso 1 1 calc R U . . .
C361 C 0.2228(6) 0.5954(3) 0.3808(5) 0.062(3) Uani 1 1 d . . . . .
H361 H 0.250958 0.612052 0.375959 0.074 Uiso 1 1 calc R U . . .
C372 C 0.3657(9) 0.4850(3) 0.4466(6) 0.0876(17) Uani 1 1 d . . . . .
H372 H 0.355420 0.472526 0.412477 0.105 Uiso 1 1 calc R U . . .
C363 C 0.1065(6) 0.5707(3) 0.3699(5) 0.076(4) Uani 1 1 d . . . . .
H363 H 0.053834 0.570001 0.358037 0.091 Uiso 1 1 calc R U . . .
C368 C 0.4265(9) 0.5264(3) 0.4867(6) 0.0876(17) Uani 1 1 d . . . . .
H368 H 0.458664 0.541812 0.479012 0.105 Uiso 1 1 calc R U . . .
C207 C 1.0694(7) 0.4093(3) 0.5031(6) 0.073(4) Uani 1 1 d . . . . .
H20G H 1.085599 0.403812 0.460019 0.110 Uiso 1 1 calc R U . . .
H20H H 1.107713 0.421764 0.521829 0.110 Uiso 1 1 calc R U . . .
H20I H 1.019810 0.418719 0.500413 0.110 Uiso 1 1 calc R U . . .
C376 C 0.4083(9) 0.4881(3) 0.1991(6) 0.0906(18) Uani 1 1 d . . . . .
H376 H 0.449571 0.483619 0.171469 0.109 Uiso 1 1 calc R U . . .
C383 C 0.6351(6) 0.59896(17) 0.1863(5) 0.102(2) Uani 1 1 d G . . . .
H383 H 0.608837 0.616081 0.186054 0.123 Uiso 1 1 calc R U . . .
C384 C 0.6008(4) 0.5759(2) 0.2130(5) 0.102(2) Uani 1 1 d G . . . .
H384 H 0.550967 0.577195 0.230937 0.123 Uiso 1 1 calc R U . . .
C379 C 0.6393(5) 0.55081(18) 0.2133(5) 0.102(2) Uani 1 1 d G . . . .
H379 H 0.615758 0.535028 0.231540 0.123 Uiso 1 1 calc R U . . .
C380 C 0.7121(5) 0.54887(17) 0.1870(5) 0.102(2) Uani 1 1 d G . . . .
H380 H 0.738421 0.531746 0.187260 0.123 Uiso 1 1 calc R U . . .
C381 C 0.7465(4) 0.5720(2) 0.1604(5) 0.102(2) Uani 1 1 d G . . . .
H381 H 0.796292 0.570632 0.142377 0.123 Uiso 1 1 calc R U . . .
C382 C 0.7080(5) 0.59701(18) 0.1600(5) 0.102(2) Uani 1 1 d G . . . .
H382 H 0.731501 0.612799 0.141773 0.123 Uiso 1 1 calc R U . . .
C297 C 1.6366(6) 0.3691(3) 0.9010(7) 0.083(2) Uani 1 1 d . . . . .
H29D H 1.643328 0.363596 0.945945 0.125 Uiso 1 1 calc R U . . .
H29E H 1.676522 0.382370 0.889449 0.125 Uiso 1 1 calc R U . . .
H29F H 1.640515 0.352858 0.873339 0.125 Uiso 1 1 calc R U . . .
C374 C 0.3514(9) 0.5184(3) 0.2738(6) 0.0906(18) Uani 1 1 d . . . . .
H374 H 0.351435 0.535003 0.297964 0.109 Uiso 1 1 calc R U . . .
C364 C 0.1425(6) 0.5475(3) 0.3922(7) 0.089(4) Uani 1 1 d . . . . .
H364 H 0.114814 0.530741 0.396079 0.107 Uiso 1 1 calc R U . . .
C373 C 0.2920(9) 0.4998(3) 0.2804(6) 0.0906(18) Uani 1 1 d . . . . .
H373 H 0.251184 0.503713 0.309056 0.109 Uiso 1 1 calc R U . . .
C278 C 1.2676(7) 0.4592(2) 0.7474(6) 0.0701(17) Uani 1 1 d . . . . .
H27G H 1.216591 0.464703 0.732082 0.105 Uiso 1 1 calc R U . . .
H27H H 1.304671 0.473749 0.737234 0.105 Uiso 1 1 calc R U . . .
H27I H 1.266351 0.456427 0.793954 0.105 Uiso 1 1 calc R U . . .
C371 C 0.3346(9) 0.4810(3) 0.5076(6) 0.0876(17) Uani 1 1 d . . . . .
H371 H 0.306935 0.464532 0.516071 0.105 Uiso 1 1 calc R U . . .
C98 C 0.3617(8) 0.5712(3) -0.3031(5) 0.089(5) Uani 1 1 d . . . . .
H98A H 0.306522 0.569165 -0.310859 0.134 Uiso 1 1 calc R U . . .
H98B H 0.389427 0.556738 -0.326114 0.134 Uiso 1 1 calc R U . . .
H98C H 0.378575 0.589272 -0.318509 0.134 Uiso 1 1 calc R U . . .
C375 C 0.4090(9) 0.5130(3) 0.2332(6) 0.0906(18) Uani 1 1 d . . . . .
H375 H 0.449558 0.525822 0.227656 0.109 Uiso 1 1 calc R U . . .
C316 C 1.3073(5) 0.3628(2) 1.1136(4) 0.0423(9) Uani 1 1 d . . . . .
H316 H 1.297601 0.351217 1.077649 0.051 Uiso 1 1 calc R U . . .
C280 C 1.2709(7) 0.4314(3) 0.6424(6) 0.0701(17) Uani 1 1 d . . . . .
H28D H 1.284148 0.413154 0.625747 0.105 Uiso 1 1 calc R U . . .
H28E H 1.299914 0.445467 0.619133 0.105 Uiso 1 1 calc R U . . .
H28F H 1.215835 0.434640 0.636337 0.105 Uiso 1 1 calc R U . . .
C369 C 0.3954(9) 0.5226(3) 0.5437(6) 0.0876(17) Uani 1 1 d . . . . .
H369 H 0.407475 0.534955 0.577732 0.105 Uiso 1 1 calc R U . . .
C296 C 1.5593(7) 0.4105(3) 0.9243(7) 0.083(2) Uani 1 1 d . . . . .
H29G H 1.509026 0.418923 0.916660 0.125 Uiso 1 1 calc R U . . .
H29H H 1.599335 0.422162 0.905682 0.125 Uiso 1 1 calc R U . . .
H29I H 1.568241 0.408667 0.970584 0.125 Uiso 1 1 calc R U . . .
C370 C 0.3430(9) 0.4999(3) 0.5551(6) 0.0876(17) Uani 1 1 d . . . . .
H370 H 0.315581 0.498408 0.594194 0.105 Uiso 1 1 calc R U . . .
H H 0.223(7) 0.662(3) 0.056(6) 0.105 Uiso 1 1 d . U . . .
HA H -0.273(7) 0.661(3) -0.488(6) 0.105 Uiso 1 1 d . U . . .
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'
Al Al 0.2130 0.2455 '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'
Ni Ni -3.0029 0.5091 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -19 -5 0.0333
-7 20 6 0.0225
-2 23 -9 0.0504
10 10 -6 0.0370
5 -22 7 0.0609
-9 -12 7 0.0333
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
P9 Ni2 Al2 109.24(9) . . ?
P9 Ni2 H 102(5) . . ?
P6 Ni2 P9 110.48(9) . . ?
P6 Ni2 Al2 73.21(8) . . ?
P6 Ni2 H 120(5) . . ?
P7 Ni2 P9 112.35(9) . . ?
P7 Ni2 P6 112.49(9) . . ?
P7 Ni2 Al2 131.68(9) . . ?
P7 Ni2 H 98(5) . . ?
Al2 Ni2 H 49(5) . . ?
P1 Ni1 P2 112.94(8) . . ?
P1 Ni1 P4 110.51(8) . . ?
P1 Ni1 Al1 73.95(8) . . ?
P1 Ni1 HA 115(5) . . ?
P2 Ni1 P4 112.84(8) . . ?
P2 Ni1 Al1 131.29(9) . . ?
P2 Ni1 HA 105(5) . . ?
P4 Ni1 Al1 108.28(9) . . ?
P4 Ni1 HA 99(5) . . ?
Al1 Ni1 HA 42(5) . . ?
P12 Ni3 Al3 107.99(9) . . ?
P11 Ni3 P12 110.67(9) . . ?
P11 Ni3 P14 112.39(9) . . ?
P11 Ni3 Al3 73.51(8) . . ?
P14 Ni3 P12 113.12(9) . . ?
P14 Ni3 Al3 131.77(10) . . ?
P16 Ni4 P17 112.65(9) . . ?
P16 Ni4 P19 110.03(9) . . ?
P16 Ni4 Al4 73.62(9) . . ?
P17 Ni4 P19 113.08(9) . . ?
P17 Ni4 Al4 131.88(9) . . ?
P19 Ni4 Al4 108.05(8) . . ?
Ni1 P1 Al1 54.73(7) . . ?
C19 P1 Ni1 125.3(3) . . ?
C19 P1 Al1 83.2(3) . . ?
C19 P1 C1 98.2(3) . . ?
C35 P1 Ni1 109.2(2) . . ?
C35 P1 Al1 161.4(2) . . ?
C35 P1 C19 102.7(3) . . ?
C35 P1 C1 104.3(3) . . ?
C1 P1 Ni1 114.7(2) . . ?
C1 P1 Al1 92.0(3) . . ?
C162 P9 Ni2 119.0(2) . . ?
C162 P9 C156 99.9(4) . . ?
C168 P9 Ni2 111.2(3) . . ?
C168 P9 C162 104.4(4) . . ?
C168 P9 C156 100.8(4) . . ?
C156 P9 Ni2 119.2(3) . . ?
C41 P2 Ni1 114.8(2) . . ?
C41 P2 C47 100.4(3) . . ?
C47 P2 Ni1 117.5(3) . . ?
C54 P2 Ni1 119.4(2) . . ?
C54 P2 C41 104.0(4) . . ?
C54 P2 C47 97.7(3) . . ?
Ni2 P6 Al2 55.16(7) . . ?
C96 P6 Ni2 114.3(2) . . ?
C96 P6 Al2 92.1(3) . . ?
C109 P6 Ni2 126.3(3) . . ?
C109 P6 Al2 83.7(3) . . ?
C109 P6 C96 98.4(3) . . ?
C125 P6 Ni2 109.4(2) . . ?
C125 P6 Al2 161.2(2) . . ?
C125 P6 C96 105.1(3) . . ?
C125 P6 C109 100.8(3) . . ?
C137 P7 Ni2 116.9(2) . . ?
C137 P7 C143 100.4(4) . . ?
C137 P7 C131 102.5(4) . . ?
C143 P7 Ni2 117.5(3) . . ?
C131 P7 Ni2 119.3(3) . . ?
C131 P7 C143 96.6(4) . . ?
C227 P12 Ni3 121.0(2) . . ?
C227 P12 C233 103.0(4) . . ?
C227 P12 C221 100.1(4) . . ?
C233 P12 Ni3 110.8(3) . . ?
C221 P12 Ni3 119.2(3) . . ?
C221 P12 C233 99.6(4) . . ?
Ni4 P16 Al4 55.02(7) . . ?
C289 P16 Ni4 125.7(3) . . ?
C289 P16 Al4 82.3(3) . . ?
C305 P16 Ni4 109.1(3) . . ?
C305 P16 Al4 159.9(3) . . ?
C305 P16 C289 101.7(4) . . ?
C272 P16 Ni4 114.6(2) . . ?
C272 P16 Al4 92.3(3) . . ?
C272 P16 C289 97.2(3) . . ?
C272 P16 C305 106.5(4) . . ?
C78 P4 Ni1 112.0(3) . . ?
C78 P4 C72 103.3(4) . . ?
C78 P4 C66 99.8(3) . . ?
C72 P4 Ni1 119.8(2) . . ?
C72 P4 C66 100.4(4) . . ?
C66 P4 Ni1 118.7(3) . . ?
C78 P5 C79 102.8(4) . . ?
C85 P5 C79 97.3(4) . . ?
C85 P5 C78 101.0(4) . . ?
C259 P15 C265 98.3(4) . . ?
C259 P15 C258 99.4(4) . . ?
C265 P15 C258 104.7(4) . . ?
Ni3 P11 Al3 55.05(7) . . ?
C182 P11 Ni3 114.1(2) . . ?
C182 P11 Al3 91.6(3) . . ?
C199 P11 Ni3 125.7(2) . . ?
C199 P11 Al3 83.1(3) . . ?
C199 P11 C182 98.3(3) . . ?
C215 P11 Ni3 109.2(2) . . ?
C215 P11 Al3 161.5(2) . . ?
C215 P11 C182 104.9(3) . . ?
C215 P11 C199 102.4(3) . . ?
C323 P17 Ni4 117.6(3) . . ?
C311 P17 Ni4 118.1(3) . . ?
C311 P17 C323 98.6(4) . . ?
C317 P17 Ni4 115.9(2) . . ?
C317 P17 C323 100.1(4) . . ?
C317 P17 C311 103.6(4) . . ?
C252 P14 Ni3 116.9(2) . . ?
C252 P14 C246 103.0(4) . . ?
C252 P14 C258 100.2(3) . . ?
C246 P14 Ni3 118.6(2) . . ?
C246 P14 C258 97.5(3) . . ?
C258 P14 Ni3 117.3(3) . . ?
C234 P13 C233 100.0(4) . . ?
C240 P13 C234 96.3(4) . . ?
C240 P13 C233 103.8(4) . . ?
C355 P20 C348 102.2(4) . . ?
C349 P20 C355 97.3(4) . . ?
C349 P20 C348 100.1(4) . . ?
Ni1 Al1 P1 51.32(7) . . ?
Ni1 Al1 HA 38(5) . . ?
P1 Al1 HA 89(5) . . ?
O1 Al1 Ni1 130.49(18) . . ?
O1 Al1 P1 163.62(18) . . ?
O1 Al1 HA 96(5) . . ?
N2 Al1 Ni1 110.4(2) . . ?
N2 Al1 P1 81.0(2) . . ?
N2 Al1 O1 83.8(3) . . ?
N2 Al1 HA 131(5) . . ?
N1 Al1 Ni1 114.8(2) . . ?
N1 Al1 P1 87.5(2) . . ?
N1 Al1 O1 103.3(3) . . ?
N1 Al1 N2 109.0(3) . . ?
N1 Al1 HA 118(5) . . ?
C47 P3 C60 99.3(4) . . ?
C48 P3 C47 104.7(4) . . ?
C48 P3 C60 99.5(4) . . ?
C324 P18 C323 100.1(4) . . ?
C324 P18 C330 98.3(4) . . ?
C330 P18 C323 104.9(4) . . ?
C342 P19 Ni4 120.5(2) . . ?
C342 P19 C348 103.8(4) . . ?
C342 P19 C336 99.8(4) . . ?
C348 P19 Ni4 111.0(3) . . ?
C336 P19 Ni4 119.1(2) . . ?
C336 P19 C348 99.7(4) . . ?
C150 P8 C144 98.7(3) . . ?
C150 P8 C143 105.3(4) . . ?
C144 P8 C143 98.5(4) . . ?
Ni2 Al2 P6 51.64(7) . . ?
Ni2 Al2 H 40(4) . . ?
P6 Al2 H 91(4) . . ?
O3 Al2 Ni2 131.76(19) . . ?
O3 Al2 P6 164.01(18) . . ?
O3 Al2 H 97(4) . . ?
N3 Al2 Ni2 110.5(2) . . ?
N3 Al2 P6 80.8(2) . . ?
N3 Al2 O3 83.9(3) . . ?
N3 Al2 H 135(4) . . ?
N4 Al2 Ni2 115.2(2) . . ?
N4 Al2 P6 87.8(2) . . ?
N4 Al2 O3 101.5(3) . . ?
N4 Al2 N3 108.9(3) . . ?
N4 Al2 H 115(4) . . ?
Ni3 Al3 P11 51.44(7) . . ?
O5 Al3 Ni3 130.98(18) . . ?
O5 Al3 P11 163.50(19) . . ?
N5 Al3 Ni3 110.9(2) . . ?
N5 Al3 P11 81.5(2) . . ?
N5 Al3 O5 83.0(3) . . ?
N6 Al3 Ni3 115.4(2) . . ?
N6 Al3 P11 88.0(2) . . ?
N6 Al3 O5 102.3(3) . . ?
N6 Al3 N5 108.8(3) . . ?
Ni4 Al4 P16 51.36(7) . . ?
O7 Al4 Ni4 131.28(19) . . ?
O7 Al4 P16 163.19(18) . . ?
N7 Al4 Ni4 110.3(2) . . ?
N7 Al4 P16 80.8(2) . . ?
N7 Al4 O7 83.3(3) . . ?
N8 Al4 Ni4 115.3(2) . . ?
N8 Al4 P16 87.7(2) . . ?
N8 Al4 O7 102.6(3) . . ?
N8 Al4 N7 108.6(3) . . ?
C168 P10 C175 100.3(4) . . ?
C168 P10 C169 105.1(4) . . ?
C169 P10 C175 98.4(4) . . ?
C282 O7 Al4 111.9(5) . . ?
C282 O7 C287 119.7(6) . . ?
C287 O7 Al4 127.4(5) . . ?
C192 O5 Al3 111.9(4) . . ?
C192 O5 C197 119.6(6) . . ?
C197 O5 Al3 127.7(5) . . ?
C106 O3 Al2 111.7(5) . . ?
C106 O3 C107 119.8(6) . . ?
C107 O3 Al2 127.9(5) . . ?
C299 O8 C304 117.3(7) . . ?
C12 O1 Al1 111.8(4) . . ?
C12 O1 C17 119.8(6) . . ?
C17 O1 Al1 127.4(5) . . ?
C213 O6 C214 116.1(7) . . ?
C29 O2 C34 116.8(7) . . ?
C123 O4 C124 116.7(7) . . ?
C11 N2 Al1 110.3(5) . . ?
C2 N2 Al1 126.3(5) . . ?
C2 N2 C11 123.3(6) . . ?
C91 N3 Al2 126.6(5) . . ?
C101 N3 Al2 110.8(5) . . ?
C101 N3 C91 122.6(6) . . ?
C28 N1 Al1 122.3(5) . . ?
C18 N1 Al1 117.9(5) . . ?
C18 N1 C28 118.8(6) . . ?
C181 N5 Al3 126.9(5) . . ?
C191 N5 Al3 111.9(5) . . ?
C191 N5 C181 121.1(6) . . ?
C198 N6 Al3 117.8(5) . . ?
C198 N6 C208 118.4(6) . . ?
C208 N6 Al3 122.8(5) . . ?
C108 N4 Al2 118.1(5) . . ?
C108 N4 C118 118.6(6) . . ?
C118 N4 Al2 122.4(5) . . ?
C281 N7 Al4 110.5(5) . . ?
C271 N7 Al4 127.4(5) . . ?
C271 N7 C281 122.1(6) . . ?
C46 C41 P2 121.5(6) . . ?
C46 C41 C42 119.3(7) . . ?
C42 C41 P2 118.6(5) . . ?
C133 C132 H132 119.9 . . ?
C133 C132 C131 120.1(7) . . ?
C131 C132 H132 119.9 . . ?
C288 N8 Al4 117.4(5) . . ?
C288 N8 C298 120.1(6) . . ?
C298 N8 Al4 121.5(5) . . ?
C94 C93 H93 118.7 . . ?
C94 C93 C92 122.6(7) . . ?
C92 C93 H93 118.7 . . ?
N3 C91 C96 120.7(6) . . ?
N3 C91 C92 122.8(7) . . ?
C96 C91 C92 116.4(7) . . ?
O4 C123 C118 114.6(7) . . ?
C122 C123 O4 123.2(8) . . ?
C122 C123 C118 122.2(7) . . ?
C29 C28 N1 123.1(7) . . ?
C33 C28 N1 119.0(7) . . ?
C33 C28 C29 117.7(7) . . ?
C138 C137 P7 120.1(6) . . ?
C138 C137 C142 118.7(8) . . ?
C142 C137 P7 120.7(7) . . ?
C94 C95 H95 118.6 . . ?
C96 C95 H95 118.6 . . ?
C96 C95 C94 122.7(8) . . ?
N5 C181 C186 124.3(7) . . ?
N5 C181 C182 119.7(6) . . ?
C186 C181 C182 115.9(7) . . ?
C325 C324 P18 118.8(6) . . ?
C325 C324 C329 117.0(7) . . ?
C329 C324 P18 124.2(6) . . ?
C181 C186 H186 118.6 . . ?
C185 C186 C181 122.8(8) . . ?
C185 C186 H186 118.6 . . ?
C5 C6 H6 118.5 . . ?
C1 C6 H6 118.5 . . ?
C1 C6 C5 122.9(7) . . ?
C6 C5 C7 120.4(7) . . ?
C4 C5 C6 116.2(7) . . ?
C4 C5 C7 123.4(7) . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C3 120.9(7) . . ?
C3 C4 H4 119.6 . . ?
C289 C290 H290 118.7 . . ?
C291 C290 H290 118.7 . . ?
C291 C290 C289 122.7(8) . . ?
N6 C198 C199 120.5(7) . . ?
C203 C198 N6 121.7(8) . . ?
C203 C198 C199 117.7(7) . . ?
O2 C29 C28 114.6(7) . . ?
O2 C29 C30 124.9(8) . . ?
C30 C29 C28 120.5(7) . . ?
N1 C18 C19 122.7(6) . . ?
N1 C18 C23 122.3(7) . . ?
C19 C18 C23 115.0(7) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C35 121.0(7) . . ?
C93 C94 C95 115.6(7) . . ?
C93 C94 C97 124.0(7) . . ?
C95 C94 C97 120.4(7) . . ?
C213 C212 H212 120.4 . . ?
C213 C212 C211 119.2(8) . . ?
C211 C212 H212 120.4 . . ?
O5 C192 C191 111.5(7) . . ?
C193 C192 O5 123.1(7) . . ?
C193 C192 C191 125.3(7) . . ?
C192 C193 H193 121.1 . . ?
C192 C193 C194 117.8(8) . . ?
C194 C193 H193 121.1 . . ?
C199 C200 H200 118.2 . . ?
C201 C200 H200 118.2 . . ?
C201 C200 C199 123.7(8) . . ?
C232 C227 P12 118.5(6) . . ?
C232 C227 C228 117.3(8) . . ?
C228 C227 P12 124.1(7) . . ?
N4 C108 C109 121.5(7) . . ?
N4 C108 C113 122.7(8) . . ?
C113 C108 C109 115.8(7) . . ?
C84 C79 P5 114.2(6) . . ?
C80 C79 P5 127.7(6) . . ?
C80 C79 C84 118.1(8) . . ?
N8 C288 C289 122.0(7) . . ?
N8 C288 C293 122.3(8) . . ?
C289 C288 C293 115.6(7) . . ?
C11 C12 O1 111.6(7) . . ?
C13 C12 O1 123.8(7) . . ?
C13 C12 C11 124.7(7) . . ?
C290 C289 P16 114.8(6) . . ?
C288 C289 P16 124.2(6) . . ?
C288 C289 C290 121.0(7) . . ?
N2 C11 C16 126.9(7) . . ?
C12 C11 N2 116.5(6) . . ?
C12 C11 C16 116.3(7) . . ?
C271 C276 H276 118.4 . . ?
C275 C276 H276 118.4 . . ?
C275 C276 C271 123.3(7) . . ?
C239 C234 P13 116.2(6) . . ?
C235 C234 P13 124.3(6) . . ?
C235 C234 C239 119.5(8) . . ?
C72 C77 H77 120.5 . . ?
C76 C77 H77 120.5 . . ?
C76 C77 C72 118.9(8) . . ?
C281 C282 O7 111.4(7) . . ?
C283 C282 O7 122.9(7) . . ?
C283 C282 C281 125.6(8) . . ?
O3 C106 C101 111.5(7) . . ?
C105 C106 O3 124.1(8) . . ?
C105 C106 C101 124.4(8) . . ?
C181 C182 P11 118.6(5) . . ?
C183 C182 P11 122.7(6) . . ?
C183 C182 C181 118.7(6) . . ?
C343 C342 P19 123.6(7) . . ?
C347 C342 P19 117.8(6) . . ?
C347 C342 C343 118.5(8) . . ?
C18 C19 P1 123.0(5) . . ?
C20 C19 P1 115.9(6) . . ?
C20 C19 C18 120.9(6) . . ?
C123 C122 H122 120.3 . . ?
C123 C122 C121 119.4(8) . . ?
C121 C122 H122 120.3 . . ?
C41 C46 H46 119.6 . . ?
C41 C46 C45 120.9(8) . . ?
C45 C46 H46 119.6 . . ?
C216 C217 H217 119.0 . . ?
C218 C217 H217 119.0 . . ?
C218 C217 C216 122.0(8) . . ?
C260 C259 P15 119.8(6) . . ?
C260 C259 C264 116.7(7) . . ?
C264 C259 P15 123.5(6) . . ?
C198 C203 H203 119.3 . . ?
C198 C203 C202 121.3(8) . . ?
C202 C203 H203 119.3 . . ?
O6 C213 C208 114.5(7) . . ?
C212 C213 O6 123.8(7) . . ?
C212 C213 C208 121.8(7) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 C28 121.5(8) . . ?
C32 C33 H33 119.3 . . ?
C22 C21 C24 125.4(7) . . ?
C22 C21 C20 114.9(7) . . ?
C20 C21 C24 119.6(7) . . ?
C324 C325 H325 119.4 . . ?
C326 C325 C324 121.1(8) . . ?
C326 C325 H325 119.4 . . ?
P17 C323 P18 110.8(4) . . ?
P17 C323 H32A 109.5 . . ?
P17 C323 H32B 109.5 . . ?
P18 C323 H32A 109.5 . . ?
P18 C323 H32B 109.5 . . ?
H32A C323 H32B 108.1 . . ?
C234 C239 H239 119.8 . . ?
C238 C239 C234 120.5(8) . . ?
C238 C239 H239 119.8 . . ?
C167 C162 P9 119.4(6) . . ?
C167 C162 C163 118.3(8) . . ?
C163 C162 P9 122.2(7) . . ?
P4 C78 P5 118.9(4) . . ?
P4 C78 H78A 107.6 . . ?
P4 C78 H78B 107.6 . . ?
P5 C78 H78A 107.6 . . ?
P5 C78 H78B 107.6 . . ?
H78A C78 H78B 107.0 . . ?
C40 C35 P1 119.7(6) . . ?
C36 C35 P1 122.6(6) . . ?
C36 C35 C40 117.6(7) . . ?
C310 C305 P16 119.8(7) . . ?
C306 C305 P16 119.9(6) . . ?
C306 C305 C310 120.0(8) . . ?
C162 C167 H167 118.9 . . ?
C166 C167 C162 122.2(8) . . ?
C166 C167 H167 118.9 . . ?
P2 C47 H47A 109.4 . . ?
P2 C47 H47B 109.4 . . ?
P3 C47 P2 111.4(4) . . ?
P3 C47 H47A 109.4 . . ?
P3 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C198 C199 P11 124.7(5) . . ?
C200 C199 P11 117.2(6) . . ?
C200 C199 C198 118.0(7) . . ?
C253 C252 P14 120.5(6) . . ?
C253 C252 C257 118.5(8) . . ?
C257 C252 P14 120.5(6) . . ?
N7 C281 C286 128.1(7) . . ?
C282 C281 N7 116.1(7) . . ?
C282 C281 C286 115.8(8) . . ?
C178 C179 H179 119.1 . . ?
C180 C179 H179 119.1 . . ?
C180 C179 C178 121.8(7) . . ?
C71 C70 H70 119.8 . . ?
C71 C70 C69 120.5(8) . . ?
C69 C70 H70 119.8 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C54 120.0(8) . . ?
C91 C96 P6 117.5(6) . . ?
C95 C96 P6 121.9(6) . . ?
C95 C96 C91 120.6(7) . . ?
C93 C92 C91 120.5(7) . . ?
C93 C92 H92 119.7 . . ?
C91 C92 H92 119.7 . . ?
C125 C130 H130 120.7 . . ?
C129 C130 H130 120.7 . . ?
C129 C130 C125 118.6(8) . . ?
C245 C240 P13 127.7(7) . . ?
C245 C240 C241 115.8(8) . . ?
C241 C240 P13 116.5(6) . . ?
C108 C109 P6 123.0(6) . . ?
C110 C109 P6 117.8(6) . . ?
C110 C109 C108 119.1(7) . . ?
C282 C283 H283 121.3 . . ?
C282 C283 C284 117.3(8) . . ?
C284 C283 H283 121.3 . . ?
C360 C355 P20 116.5(6) . . ?
C356 C355 P20 128.1(6) . . ?
C356 C355 C360 115.4(8) . . ?
C288 C293 H293 119.2 . . ?
C292 C293 C288 121.6(8) . . ?
C292 C293 H293 119.2 . . ?
C299 C298 N8 122.2(7) . . ?
C299 C298 C303 118.5(8) . . ?
C303 C298 N8 119.3(7) . . ?
C101 C102 H102 119.4 . . ?
C103 C102 H102 119.4 . . ?
C103 C102 C101 121.2(8) . . ?
C118 C119 H119 119.8 . . ?
C118 C119 C120 120.5(8) . . ?
C120 C119 H119 119.8 . . ?
C46 C45 H45 119.5 . . ?
C44 C45 C46 120.9(8) . . ?
C44 C45 H45 119.5 . . ?
C106 C105 H105 120.5 . . ?
C106 C105 C104 119.0(9) . . ?
C104 C105 H105 120.5 . . ?
C286 C285 H285 118.9 . . ?
C284 C285 H285 118.9 . . ?
C284 C285 C286 122.2(8) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 C4 122.9(7) . . ?
C2 C3 H3 118.5 . . ?
C11 C16 H16 120.5 . . ?
C15 C16 C11 118.9(8) . . ?
C15 C16 H16 120.5 . . ?
O8 C299 C298 116.0(7) . . ?
O8 C299 C300 124.0(8) . . ?
C300 C299 C298 119.9(7) . . ?
N4 C118 C123 123.2(7) . . ?
C119 C118 N4 119.5(7) . . ?
C119 C118 C123 117.2(7) . . ?
C217 C216 H216 120.3 . . ?
C217 C216 C215 119.4(8) . . ?
C215 C216 H216 120.3 . . ?
C90 C85 P5 124.6(6) . . ?
C86 C85 P5 116.9(6) . . ?
C86 C85 C90 118.4(7) . . ?
C54 C59 H59 119.9 . . ?
C54 C59 C58 120.2(8) . . ?
C58 C59 H59 119.9 . . ?
C342 C343 H343 119.7 . . ?
C342 C343 C344 120.6(9) . . ?
C344 C343 H343 119.7 . . ?
C317 C322 H322 119.3 . . ?
C321 C322 H322 119.3 . . ?
C321 C322 C317 121.5(9) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C15 C14 C13 118.1(8) . . ?
C182 C183 H183 118.0 . . ?
C184 C183 C182 123.9(7) . . ?
C184 C183 H183 118.0 . . ?
C179 C178 H178 120.5 . . ?
C177 C178 C179 119.0(8) . . ?
C177 C178 H178 120.5 . . ?
C186 C185 H185 119.2 . . ?
C186 C185 C184 121.7(7) . . ?
C184 C185 H185 119.2 . . ?
C183 C184 C185 115.5(7) . . ?
C183 C184 C187 120.5(7) . . ?
C185 C184 C187 124.0(7) . . ?
C155 C150 P8 126.0(7) . . ?
C151 C150 P8 115.8(6) . . ?
C151 C150 C155 118.1(8) . . ?
C77 C72 P4 123.4(6) . . ?
C73 C72 P4 117.8(5) . . ?
C73 C72 C77 118.7(7) . . ?
C130 C125 P6 118.3(6) . . ?
C126 C125 P6 122.2(6) . . ?
C126 C125 C130 119.2(8) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.5(8) . . ?
C38 C39 H39 119.7 . . ?
N2 C2 C3 123.2(7) . . ?
N2 C2 C1 122.0(6) . . ?
C3 C2 C1 114.8(7) . . ?
C213 C208 N6 123.6(7) . . ?
C213 C208 C209 116.7(7) . . ?
C209 C208 N6 119.5(7) . . ?
C10 C7 C5 107.1(7) . . ?
C8 C7 C5 112.1(6) . . ?
C8 C7 C10 108.7(8) . . ?
C8 C7 C9 108.8(9) . . ?
C9 C7 C5 111.0(7) . . ?
C9 C7 C10 109.0(9) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(8) . . ?
C31 C30 H30 119.6 . . ?
C217 C218 H218 120.7 . . ?
C217 C218 C219 118.6(9) . . ?
C219 C218 H218 120.7 . . ?
C350 C349 P20 117.8(6) . . ?
C350 C349 C354 117.7(7) . . ?
C354 C349 P20 124.4(6) . . ?
C227 C232 H232 119.1 . . ?
C231 C232 C227 121.8(8) . . ?
C231 C232 H232 119.1 . . ?
C66 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C68 C67 C66 121.6(8) . . ?
C12 C13 C14 118.1(8) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
N3 C101 C106 116.2(6) . . ?
N3 C101 C102 129.2(7) . . ?
C102 C101 C106 114.3(7) . . ?
C312 C311 P17 122.9(7) . . ?
C316 C311 P17 117.9(7) . . ?
C316 C311 C312 118.6(8) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 C18 121.6(8) . . ?
C22 C23 H23 119.2 . . ?
C191 C196 H196 119.3 . . ?
C191 C196 C195 121.4(8) . . ?
C195 C196 H196 119.3 . . ?
C70 C71 H71 119.7 . . ?
C70 C71 C66 120.6(8) . . ?
C66 C71 H71 119.7 . . ?
C167 C166 H166 120.4 . . ?
C167 C166 C165 119.3(9) . . ?
C165 C166 H166 120.4 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.5(7) . . ?
C43 C42 H42 120.3 . . ?
C108 C113 H113 119.2 . . ?
C112 C113 C108 121.6(8) . . ?
C112 C113 H113 119.2 . . ?
C305 C310 H310 119.9 . . ?
C305 C310 C309 120.2(9) . . ?
C309 C310 H310 119.9 . . ?
C184 C187 C189 111.2(8) . . ?
C190 C187 C184 109.0(7) . . ?
C190 C187 C188 109.3(8) . . ?
C190 C187 C189 106.9(7) . . ?
C188 C187 C184 110.3(6) . . ?
C188 C187 C189 110.1(8) . . ?
C105 C104 H104 120.8 . . ?
C105 C104 C103 118.5(9) . . ?
C103 C104 H104 120.8 . . ?
C281 C286 H286 120.1 . . ?
C285 C286 C281 119.8(8) . . ?
C285 C286 H286 120.1 . . ?
C55 C54 P2 123.0(6) . . ?
C55 C54 C59 119.7(7) . . ?
C59 C54 P2 117.0(6) . . ?
C76 C75 H75 121.1 . . ?
C76 C75 C74 117.8(9) . . ?
C74 C75 H75 121.1 . . ?
C176 C175 P10 121.6(7) . . ?
C180 C175 P10 118.0(7) . . ?
C180 C175 C176 120.1(8) . . ?
C203 C202 H202 119.1 . . ?
C201 C202 C203 121.9(7) . . ?
C201 C202 H202 119.1 . . ?
P12 C233 H23A 108.0 . . ?
P12 C233 H23B 108.0 . . ?
P13 C233 P12 117.3(5) . . ?
P13 C233 H23A 108.0 . . ?
P13 C233 H23B 108.0 . . ?
H23A C233 H23B 107.2 . . ?
C234 C235 H235 119.9 . . ?
C234 C235 C236 120.2(8) . . ?
C236 C235 H235 119.9 . . ?
C166 C165 H165 120.2 . . ?
C164 C165 C166 119.5(9) . . ?
C164 C165 H165 120.2 . . ?
C150 C155 H155 120.3 . . ?
C150 C155 C154 119.4(9) . . ?
C154 C155 H155 120.3 . . ?
C16 C15 C14 123.6(8) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C77 C76 H76 118.4 . . ?
C75 C76 C77 123.1(8) . . ?
C75 C76 H76 118.4 . . ?
C252 C253 H253 119.9 . . ?
C252 C253 C254 120.2(8) . . ?
C254 C253 H253 119.9 . . ?
C135 C136 H136 120.0 . . ?
C135 C136 C131 120.0(9) . . ?
C131 C136 H136 120.0 . . ?
C178 C177 H177 120.2 . . ?
C178 C177 C176 119.5(9) . . ?
C176 C177 H177 120.2 . . ?
C21 C22 C23 123.6(7) . . ?
C21 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C6 C1 P1 122.6(6) . . ?
C6 C1 C2 121.3(7) . . ?
C2 C1 P1 116.1(5) . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(9) . . ?
C44 C43 H43 119.6 . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.2(8) . . ?
C37 C36 H36 119.4 . . ?
C290 C291 C294 119.6(9) . . ?
C292 C291 C290 116.2(8) . . ?
C292 C291 C294 124.2(9) . . ?
C81 C82 H82 119.5 . . ?
C81 C82 C83 121.1(9) . . ?
C83 C82 H82 119.5 . . ?
C303 C302 H302 120.1 . . ?
C303 C302 C301 119.8(8) . . ?
C301 C302 H302 120.1 . . ?
C227 C228 H228 119.3 . . ?
C229 C228 C227 121.3(9) . . ?
C229 C228 H228 119.3 . . ?
C271 C272 P16 118.3(6) . . ?
C273 C272 P16 123.5(6) . . ?
C273 C272 C271 118.2(6) . . ?
C218 C219 H219 119.5 . . ?
C220 C219 C218 121.0(9) . . ?
C220 C219 H219 119.5 . . ?
C299 C300 H300 119.9 . . ?
C301 C300 C299 120.2(8) . . ?
C301 C300 H300 119.9 . . ?
C61 C60 P3 117.7(6) . . ?
C61 C60 C65 119.8(8) . . ?
C65 C60 P3 122.5(6) . . ?
N7 C271 C272 118.6(6) . . ?
C276 C271 N7 125.2(7) . . ?
C276 C271 C272 116.2(7) . . ?
C314 C315 H315 120.7 . . ?
C314 C315 C316 118.6(9) . . ?
C316 C315 H315 120.7 . . ?
C270 C265 P15 115.1(6) . . ?
C266 C265 P15 128.1(7) . . ?
C266 C265 C270 116.7(8) . . ?
C200 C201 C202 117.1(7) . . ?
C200 C201 C204 118.8(8) . . ?
C202 C201 C204 124.1(7) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 C59 119.0(9) . . ?
C57 C58 H58 120.5 . . ?
C293 C292 H292 118.8 . . ?
C291 C292 C293 122.4(8) . . ?
C291 C292 H292 118.8 . . ?
C75 C74 H74 119.4 . . ?
C73 C74 C75 121.1(9) . . ?
C73 C74 H74 119.4 . . ?
O3 C107 H10A 109.5 . . ?
O3 C107 H10B 109.5 . . ?
O3 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C351 C352 H352 120.1 . . ?
C351 C352 C353 119.8(8) . . ?
C353 C352 H352 120.1 . . ?
C149 C144 P8 117.6(6) . . ?
C145 C144 P8 122.9(6) . . ?
C145 C144 C149 119.4(7) . . ?
C88 C87 H87 119.3 . . ?
C88 C87 C86 121.3(7) . . ?
C86 C87 H87 119.3 . . ?
C322 C317 P17 119.6(7) . . ?
C318 C317 P17 121.6(7) . . ?
C318 C317 C322 118.0(8) . . ?
C340 C341 H341 119.1 . . ?
C340 C341 C336 121.9(8) . . ?
C336 C341 H341 119.1 . . ?
C144 C149 H149 119.9 . . ?
C144 C149 C148 120.3(8) . . ?
C148 C149 H149 119.9 . . ?
C137 C138 H138 119.2 . . ?
C137 C138 C139 121.6(9) . . ?
C139 C138 H138 119.2 . . ?
C173 C172 H172 119.8 . . ?
C173 C172 C171 120.3(10) . . ?
C171 C172 H172 119.8 . . ?
C67 C66 P4 117.1(6) . . ?
C67 C66 C71 118.5(7) . . ?
C71 C66 P4 124.2(6) . . ?
C252 C257 H257 119.2 . . ?
C252 C257 C256 121.5(8) . . ?
C256 C257 H257 119.2 . . ?
C275 C274 C273 116.0(7) . . ?
C275 C274 C277 123.9(8) . . ?
C273 C274 C277 120.0(8) . . ?
C45 C44 C43 118.6(8) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C136 C135 H135 118.6 . . ?
C136 C135 C134 122.8(9) . . ?
C134 C135 H135 118.6 . . ?
C247 C246 P14 119.1(6) . . ?
C247 C246 C251 116.6(8) . . ?
C251 C246 P14 124.3(7) . . ?
C157 C158 H158 119.5 . . ?
C157 C158 C159 121.0(9) . . ?
C159 C158 H158 119.5 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(8) . . ?
C32 C31 H31 120.1 . . ?
C298 C303 H303 119.2 . . ?
C302 C303 C298 121.7(8) . . ?
C302 C303 H303 119.2 . . ?
C259 C260 H260 118.9 . . ?
C259 C260 C261 122.2(8) . . ?
C261 C260 H260 118.9 . . ?
C21 C24 C27 109.5(6) . . ?
C26 C24 C21 111.8(7) . . ?
C26 C24 C27 107.8(7) . . ?
C26 C24 C25 109.7(7) . . ?
C25 C24 C21 108.7(6) . . ?
C25 C24 C27 109.3(8) . . ?
N5 C191 C192 115.5(7) . . ?
N5 C191 C196 130.0(7) . . ?
C196 C191 C192 114.4(7) . . ?
C265 C270 H270 118.7 . . ?
C269 C270 C265 122.7(9) . . ?
C269 C270 H270 118.7 . . ?
C326 C327 H327 120.6 . . ?
C326 C327 C328 118.7(8) . . ?
C328 C327 H327 120.6 . . ?
C349 C350 H350 119.0 . . ?
C349 C350 C351 122.0(8) . . ?
C351 C350 H350 119.0 . . ?
C232 C231 H231 120.3 . . ?
C230 C231 C232 119.4(8) . . ?
C230 C231 H231 120.3 . . ?
C341 C340 H340 119.8 . . ?
C341 C340 C339 120.3(9) . . ?
C339 C340 H340 119.8 . . ?
P15 C258 H25D 109.4 . . ?
P15 C258 H25E 109.4 . . ?
P14 C258 P15 111.1(4) . . ?
P14 C258 H25D 109.4 . . ?
P14 C258 H25E 109.4 . . ?
H25D C258 H25E 108.0 . . ?
C79 C84 H84 119.2 . . ?
C83 C84 C79 121.6(9) . . ?
C83 C84 H84 119.2 . . ?
C193 C194 H194 120.2 . . ?
C195 C194 C193 119.5(8) . . ?
C195 C194 H194 120.2 . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.7(9) . . ?
C57 C56 H56 119.7 . . ?
C208 C209 H209 119.4 . . ?
C210 C209 C208 121.2(8) . . ?
C210 C209 H209 119.4 . . ?
C342 C347 H347 119.6 . . ?
C342 C347 C346 120.8(8) . . ?
C346 C347 H347 119.6 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.3(8) . . ?
C74 C73 H73 119.8 . . ?
P20 C348 P19 118.2(5) . . ?
P20 C348 H34D 107.8 . . ?
P20 C348 H34E 107.8 . . ?
P19 C348 H34D 107.8 . . ?
P19 C348 H34E 107.8 . . ?
H34D C348 H34E 107.1 . . ?
C216 C215 P11 122.5(6) . . ?
C216 C215 C220 118.5(8) . . ?
C220 C215 P11 118.5(6) . . ?
C315 C314 H314 119.8 . . ?
C315 C314 C313 120.4(8) . . ?
C313 C314 H314 119.8 . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C49 C50 C51 122.3(9) . . ?
C325 C326 H326 119.6 . . ?
C327 C326 C325 120.9(8) . . ?
C327 C326 H326 119.6 . . ?
C172 C173 H173 121.1 . . ?
C172 C173 C174 117.9(10) . . ?
C174 C173 H173 121.1 . . ?
C50 C51 H51 121.1 . . ?
C52 C51 C50 117.7(9) . . ?
C52 C51 H51 121.1 . . ?
C219 C220 C215 120.5(8) . . ?
C219 C220 H220 119.8 . . ?
C215 C220 H220 119.8 . . ?
C196 C195 H195 119.3 . . ?
C194 C195 C196 121.4(8) . . ?
C194 C195 H195 119.3 . . ?
C240 C245 H245 118.8 . . ?
C244 C245 C240 122.5(8) . . ?
C244 C245 H245 118.8 . . ?
C19 C20 C21 123.4(8) . . ?
C19 C20 H20 118.3 . . ?
C21 C20 H20 118.3 . . ?
C165 C164 H164 119.0 . . ?
C165 C164 C163 122.1(9) . . ?
C163 C164 H164 119.0 . . ?
C85 C90 H90 119.6 . . ?
C89 C90 C85 120.7(8) . . ?
C89 C90 H90 119.6 . . ?
C52 C53 H53 118.9 . . ?
C48 C53 H53 118.9 . . ?
C48 C53 C52 122.1(8) . . ?
C222 C223 H223 119.5 . . ?
C222 C223 C224 121.0(9) . . ?
C224 C223 H223 119.5 . . ?
C205 C204 C201 109.9(7) . . ?
C206 C204 C201 112.5(8) . . ?
C206 C204 C205 107.8(7) . . ?
C206 C204 C207 108.7(9) . . ?
C207 C204 C201 109.4(7) . . ?
C207 C204 C205 108.4(9) . . ?
C137 C142 H142 120.1 . . ?
C137 C142 C141 119.8(9) . . ?
C141 C142 H142 120.1 . . ?
C239 C238 H238 120.2 . . ?
C237 C238 C239 119.6(8) . . ?
C237 C238 H238 120.2 . . ?
C335 C330 P18 115.4(6) . . ?
C331 C330 P18 127.3(7) . . ?
C331 C330 C335 117.2(8) . . ?
C276 C275 C274 121.6(7) . . ?
C276 C275 H275 119.2 . . ?
C274 C275 H275 119.2 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C125 C126 H126 119.5 . . ?
C125 C126 C127 121.0(8) . . ?
C127 C126 H126 119.5 . . ?
C238 C237 H237 120.0 . . ?
C236 C237 C238 120.0(8) . . ?
C236 C237 H237 120.0 . . ?
C149 C148 H148 120.8 . . ?
C147 C148 C149 118.5(7) . . ?
C147 C148 H148 120.8 . . ?
C150 C151 H151 117.9 . . ?
C150 C151 C152 124.2(8) . . ?
C152 C151 H151 117.9 . . ?
C51 C52 C53 119.9(9) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C99 C97 C94 111.5(7) . . ?
C99 C97 C100 107.2(8) . . ?
C99 C97 C98 112.4(9) . . ?
C100 C97 C94 107.6(7) . . ?
C98 C97 C94 110.8(8) . . ?
C98 C97 C100 107.2(8) . . ?
C175 C176 C177 119.0(8) . . ?
C175 C176 H176 120.5 . . ?
C177 C176 H176 120.5 . . ?
C138 C139 H139 119.9 . . ?
C140 C139 C138 120.2(9) . . ?
C140 C139 H139 119.9 . . ?
C63 C62 H62 119.3 . . ?
C63 C62 C61 121.4(8) . . ?
C61 C62 H62 119.3 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C126 C127 H127 120.4 . . ?
C126 C127 C128 119.2(8) . . ?
C128 C127 H127 120.4 . . ?
C332 C333 H333 120.4 . . ?
C334 C333 H333 120.4 . . ?
C334 C333 C332 119.1(9) . . ?
C246 C247 H247 118.7 . . ?
C248 C247 C246 122.5(8) . . ?
C248 C247 H247 118.7 . . ?
C235 C236 H236 119.9 . . ?
C237 C236 C235 120.2(9) . . ?
C237 C236 H236 119.9 . . ?
C87 C88 H88 120.2 . . ?
C87 C88 C89 119.7(8) . . ?
C89 C88 H88 120.2 . . ?
C33 C32 C31 119.5(8) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C111 C114 C116 109.4(7) . . ?
C117 C114 C111 112.4(9) . . ?
C117 C114 C116 107.7(8) . . ?
C117 C114 C115 108.8(8) . . ?
C115 C114 C111 109.7(8) . . ?
C115 C114 C116 108.9(10) . . ?
C179 C180 C175 120.4(9) . . ?
C179 C180 H180 119.8 . . ?
C175 C180 H180 119.8 . . ?
C122 C121 H121 119.6 . . ?
C120 C121 C122 120.7(8) . . ?
C120 C121 H121 119.6 . . ?
O8 C304 H30A 109.5 . . ?
O8 C304 H30B 109.5 . . ?
O8 C304 H30C 109.5 . . ?
H30A C304 H30B 109.5 . . ?
H30A C304 H30C 109.5 . . ?
H30B C304 H30C 109.5 . . ?
C240 C241 H241 119.1 . . ?
C242 C241 C240 121.7(9) . . ?
C242 C241 H241 119.1 . . ?
C53 C48 P3 115.7(6) . . ?
C53 C48 C49 118.2(8) . . ?
C49 C48 P3 126.0(7) . . ?
C50 C49 C48 119.8(9) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0(9) . . ?
C81 C80 H80 120.0 . . ?
C90 C89 C88 119.9(8) . . ?
C90 C89 H89 120.1 . . ?
C88 C89 H89 120.1 . . ?
C259 C264 H264 118.7 . . ?
C263 C264 C259 122.5(8) . . ?
C263 C264 H264 118.7 . . ?
C355 C360 H360 119.3 . . ?
C359 C360 C355 121.3(9) . . ?
C359 C360 H360 119.3 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C324 C329 H329 119.1 . . ?
C328 C329 C324 121.8(8) . . ?
C328 C329 H329 119.1 . . ?
C82 C81 C80 120.3(10) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C302 C301 H301 120.1 . . ?
C300 C301 C302 119.8(8) . . ?
C300 C301 H301 120.1 . . ?
C113 C112 H112 118.2 . . ?
C113 C112 C111 123.7(7) . . ?
C111 C112 H112 118.2 . . ?
C283 C284 H284 120.5 . . ?
C285 C284 C283 119.1(8) . . ?
C285 C284 H284 120.5 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(9) . . ?
C38 C37 H37 120.1 . . ?
C249 C250 H250 120.0 . . ?
C249 C250 C251 120.0(9) . . ?
C251 C250 H250 120.0 . . ?
C355 C356 H356 119.0 . . ?
C357 C356 C355 121.9(8) . . ?
C357 C356 H356 119.0 . . ?
C109 C110 H110 117.1 . . ?
C111 C110 C109 125.8(8) . . ?
C111 C110 H110 117.1 . . ?
C158 C157 H157 119.7 . . ?
C158 C157 C156 120.5(9) . . ?
C156 C157 H157 119.7 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C322 C321 H321 120.5 . . ?
C322 C321 C320 119.1(10) . . ?
C320 C321 H321 120.5 . . ?
C272 C273 H273 118.1 . . ?
C274 C273 C272 123.7(7) . . ?
C274 C273 H273 118.1 . . ?
P9 C168 P10 119.6(5) . . ?
P9 C168 H16A 107.4 . . ?
P9 C168 H16B 107.4 . . ?
P10 C168 H16A 107.4 . . ?
P10 C168 H16B 107.4 . . ?
H16A C168 H16B 107.0 . . ?
C221 C226 H226 119.9 . . ?
C221 C226 C225 120.1(9) . . ?
C225 C226 H226 119.9 . . ?
C247 C248 H248 120.1 . . ?
C247 C248 C249 119.8(9) . . ?
C249 C248 H248 120.1 . . ?
C209 C210 H210 120.0 . . ?
C211 C210 C209 120.0(8) . . ?
C211 C210 H210 120.0 . . ?
C102 C103 C104 122.4(8) . . ?
C102 C103 H103 118.8 . . ?
C104 C103 H103 118.8 . . ?
C204 C205 H20A 109.5 . . ?
C204 C205 H20B 109.5 . . ?
C204 C205 H20C 109.5 . . ?
H20A C205 H20B 109.5 . . ?
H20A C205 H20C 109.5 . . ?
H20B C205 H20C 109.5 . . ?
C343 C344 H344 120.0 . . ?
C345 C344 C343 120.1(9) . . ?
C345 C344 H344 120.0 . . ?
C132 C133 H133 119.8 . . ?
C132 C133 C134 120.3(9) . . ?
C134 C133 H133 119.8 . . ?
C82 C83 C84 118.9(9) . . ?
C82 C83 H83 120.6 . . ?
C84 C83 H83 120.6 . . ?
C347 C346 H346 119.8 . . ?
C345 C346 C347 120.4(9) . . ?
C345 C346 H346 119.8 . . ?
C212 C211 H211 119.4 . . ?
C210 C211 C212 121.1(9) . . ?
C210 C211 H211 119.4 . . ?
C156 C161 H161 119.4 . . ?
C156 C161 C160 121.1(9) . . ?
C160 C161 H161 119.4 . . ?
C305 C306 H306 120.0 . . ?
C305 C306 C307 120.0(8) . . ?
C307 C306 H306 120.0 . . ?
C39 C38 C37 119.7(8) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C242 C243 H243 120.6 . . ?
C244 C243 H243 120.6 . . ?
C244 C243 C242 118.9(8) . . ?
C317 C318 H318 119.4 . . ?
C317 C318 C319 121.1(9) . . ?
C319 C318 H318 119.4 . . ?
C58 C57 H57 119.8 . . ?
C56 C57 C58 120.4(8) . . ?
C56 C57 H57 119.8 . . ?
C62 C63 H63 120.3 . . ?
C62 C63 C64 119.5(8) . . ?
C64 C63 H63 120.3 . . ?
C341 C336 P19 118.1(6) . . ?
C337 C336 P19 124.1(6) . . ?
C337 C336 C341 117.7(7) . . ?
C223 C222 H222 119.7 . . ?
C223 C222 C221 120.6(8) . . ?
C221 C222 H222 119.7 . . ?
C119 C120 H120 120.1 . . ?
C121 C120 C119 119.8(8) . . ?
C121 C120 H120 120.1 . . ?
C157 C156 P9 123.8(7) . . ?
C161 C156 P9 117.5(6) . . ?
C161 C156 C157 118.6(7) . . ?
C70 C69 H69 119.8 . . ?
C70 C69 C68 120.4(7) . . ?
C68 C69 H69 119.8 . . ?
C310 C309 H309 120.1 . . ?
C308 C309 C310 119.8(9) . . ?
C308 C309 H309 120.1 . . ?
C254 C255 H255 119.3 . . ?
C254 C255 C256 121.5(8) . . ?
C256 C255 H255 119.3 . . ?
C253 C254 H254 119.9 . . ?
C255 C254 C253 120.1(9) . . ?
C255 C254 H254 119.9 . . ?
C228 C229 H229 120.1 . . ?
C230 C229 C228 119.9(8) . . ?
C230 C229 H229 120.1 . . ?
C162 C163 H163 120.7 . . ?
C164 C163 C162 118.6(9) . . ?
C164 C163 H163 120.7 . . ?
C321 C320 H320 119.7 . . ?
C319 C320 C321 120.6(9) . . ?
C319 C320 H320 119.7 . . ?
C241 C242 C243 120.8(9) . . ?
C241 C242 H242 119.6 . . ?
C243 C242 H242 119.6 . . ?
C187 C190 H19A 109.5 . . ?
C187 C190 H19B 109.5 . . ?
C187 C190 H19C 109.5 . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C145 C146 H146 120.4 . . ?
C147 C146 H146 120.4 . . ?
C147 C146 C145 119.2(8) . . ?
C260 C261 H261 120.4 . . ?
C262 C261 C260 119.2(8) . . ?
C262 C261 H261 120.4 . . ?
O7 C287 H28A 109.5 . . ?
O7 C287 H28B 109.5 . . ?
O7 C287 H28C 109.5 . . ?
H28A C287 H28B 109.5 . . ?
H28A C287 H28C 109.5 . . ?
H28B C287 H28C 109.5 . . ?
C261 C262 H262 120.0 . . ?
C261 C262 C263 119.9(9) . . ?
C263 C262 H262 120.0 . . ?
C151 C152 H152 121.5 . . ?
C151 C152 C153 117.0(9) . . ?
C153 C152 H152 121.5 . . ?
C352 C351 C350 119.5(7) . . ?
C352 C351 H351 120.2 . . ?
C350 C351 H351 120.2 . . ?
C330 C335 H335 119.8 . . ?
C334 C335 C330 120.4(9) . . ?
C334 C335 H335 119.8 . . ?
O6 C214 H21A 109.5 . . ?
O6 C214 H21B 109.5 . . ?
O6 C214 H21C 109.5 . . ?
H21A C214 H21B 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
C274 C277 C279 107.8(9) . . ?
C274 C277 C280 111.0(9) . . ?
C279 C277 C280 101.5(10) . . ?
C278 C277 C274 112.7(10) . . ?
C278 C277 C279 108.5(10) . . ?
C278 C277 C280 114.6(10) . . ?
O4 C124 H12A 109.5 . . ?
O4 C124 H12B 109.5 . . ?
O4 C124 H12C 109.5 . . ?
H12A C124 H12B 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C155 C154 H154 119.2 . . ?
C153 C154 C155 121.7(9) . . ?
C153 C154 H154 119.2 . . ?
O5 C197 H19D 109.5 . . ?
O5 C197 H19E 109.5 . . ?
O5 C197 H19F 109.5 . . ?
H19D C197 H19E 109.5 . . ?
H19D C197 H19F 109.5 . . ?
H19E C197 H19F 109.5 . . ?
C144 C145 C146 121.4(8) . . ?
C144 C145 H145 119.3 . . ?
C146 C145 H145 119.3 . . ?
C245 C244 H244 119.9 . . ?
C243 C244 C245 120.2(9) . . ?
C243 C244 H244 119.9 . . ?
C339 C338 H338 120.3 . . ?
C339 C338 C337 119.5(9) . . ?
C337 C338 H338 120.3 . . ?
C340 C339 C338 120.3(9) . . ?
C340 C339 H339 119.9 . . ?
C338 C339 H339 119.9 . . ?
C265 C266 H266 118.8 . . ?
C265 C266 C267 122.4(9) . . ?
C267 C266 H266 118.8 . . ?
C226 C221 P12 123.8(6) . . ?
C226 C221 C222 118.6(7) . . ?
C222 C221 P12 117.5(6) . . ?
P7 C143 P8 111.9(4) . . ?
P7 C143 H14A 109.2 . . ?
P7 C143 H14B 109.2 . . ?
P8 C143 H14A 109.2 . . ?
P8 C143 H14B 109.2 . . ?
H14A C143 H14B 107.9 . . ?
C112 C111 C114 126.5(7) . . ?
C110 C111 C114 120.0(8) . . ?
C110 C111 C112 113.5(7) . . ?
C158 C159 H159 120.4 . . ?
C160 C159 C158 119.2(8) . . ?
C160 C159 H159 120.4 . . ?
C60 C61 C62 118.5(8) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
C250 C249 C248 119.4(9) . . ?
C250 C249 H249 120.3 . . ?
C248 C249 H249 120.3 . . ?
C336 C337 C338 120.3(9) . . ?
C336 C337 H337 119.9 . . ?
C338 C337 H337 119.9 . . ?
C269 C268 H268 119.5 . . ?
C267 C268 H268 119.5 . . ?
C267 C268 C269 121.0(9) . . ?
C318 C319 H319 120.1 . . ?
C320 C319 C318 119.7(9) . . ?
C320 C319 H319 120.1 . . ?
C174 C169 P10 125.0(7) . . ?
C170 C169 P10 114.9(7) . . ?
C170 C169 C174 120.1(10) . . ?
C130 C129 H129 119.1 . . ?
C128 C129 C130 121.8(9) . . ?
C128 C129 H129 119.1 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(8) . . ?
C65 C64 H64 119.9 . . ?
C270 C269 C268 118.8(9) . . ?
C270 C269 H269 120.6 . . ?
C268 C269 H269 120.6 . . ?
C152 C153 H153 120.1 . . ?
C154 C153 C152 119.7(9) . . ?
C154 C153 H153 120.1 . . ?
C246 C251 H251 119.2 . . ?
C250 C251 C246 121.6(9) . . ?
C250 C251 H251 119.2 . . ?
C139 C140 H140 120.6 . . ?
C139 C140 C141 118.8(9) . . ?
C141 C140 H140 120.6 . . ?
C349 C354 H354 119.4 . . ?
C353 C354 C349 121.2(7) . . ?
C353 C354 H354 119.4 . . ?
C333 C332 H332 120.0 . . ?
C331 C332 C333 120.0(9) . . ?
C331 C332 H332 120.0 . . ?
C148 C147 H147 119.5 . . ?
C146 C147 C148 121.1(8) . . ?
C146 C147 H147 119.5 . . ?
C226 C225 H225 119.4 . . ?
C224 C225 C226 121.2(10) . . ?
C224 C225 H225 119.4 . . ?
C264 C263 C262 119.5(9) . . ?
C264 C263 H263 120.3 . . ?
C262 C263 H263 120.3 . . ?
C85 C86 C87 119.9(8) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C360 C359 H359 119.3 . . ?
C358 C359 C360 121.4(10) . . ?
C358 C359 H359 119.3 . . ?
C257 C256 H256 120.9 . . ?
C255 C256 C257 118.2(8) . . ?
C255 C256 H256 120.9 . . ?
C132 C131 P7 117.8(6) . . ?
C136 C131 P7 124.0(7) . . ?
C136 C131 C132 118.0(7) . . ?
C231 C230 H230 119.9 . . ?
C229 C230 C231 120.3(8) . . ?
C229 C230 H230 119.9 . . ?
C266 C267 H267 120.8 . . ?
C268 C267 C266 118.4(9) . . ?
C268 C267 H267 120.8 . . ?
C135 C134 C133 118.7(8) . . ?
C135 C134 H134 120.7 . . ?
C133 C134 H134 120.7 . . ?
C291 C294 C296 108.7(10) . . ?
C295 C294 C291 110.8(10) . . ?
C295 C294 C296 98.8(12) . . ?
C297 C294 C291 113.8(11) . . ?
C297 C294 C295 112.9(12) . . ?
C297 C294 C296 110.7(12) . . ?
C277 C279 H27D 109.5 . . ?
C277 C279 H27E 109.5 . . ?
C277 C279 H27F 109.5 . . ?
H27D C279 H27E 109.5 . . ?
H27D C279 H27F 109.5 . . ?
H27E C279 H27F 109.5 . . ?
C187 C188 H18A 109.5 . . ?
C187 C188 H18B 109.5 . . ?
C187 C188 H18C 109.5 . . ?
H18A C188 H18B 109.5 . . ?
H18A C188 H18C 109.5 . . ?
H18B C188 H18C 109.5 . . ?
C359 C358 H358 119.5 . . ?
C359 C358 C357 121.1(10) . . ?
C357 C358 H358 119.5 . . ?
C67 C68 C69 118.3(8) . . ?
C67 C68 H68 120.8 . . ?
C69 C68 H68 120.8 . . ?
C352 C353 H353 120.1 . . ?
C354 C353 C352 119.8(9) . . ?
C354 C353 H353 120.1 . . ?
C161 C160 H160 120.2 . . ?
C159 C160 C161 119.5(9) . . ?
C159 C160 H160 120.2 . . ?
C223 C224 H224 120.8 . . ?
C225 C224 C223 118.4(9) . . ?
C225 C224 H224 120.8 . . ?
C330 C331 C332 121.8(10) . . ?
C330 C331 H331 119.1 . . ?
C332 C331 H331 119.1 . . ?
C204 C206 H20D 109.5 . . ?
C204 C206 H20E 109.5 . . ?
C204 C206 H20F 109.5 . . ?
H20D C206 H20E 109.5 . . ?
H20D C206 H20F 109.5 . . ?
H20E C206 H20F 109.5 . . ?
C306 C307 H307 120.4 . . ?
C308 C307 C306 119.1(9) . . ?
C308 C307 H307 120.4 . . ?
C327 C328 H328 119.8 . . ?
C329 C328 C327 120.4(9) . . ?
C329 C328 H328 119.8 . . ?
C60 C65 C64 120.7(9) . . ?
C60 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C365 C366 H366 119.7 . . ?
C365 C366 C361 120.6(11) . . ?
C361 C366 H366 119.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C333 C334 C335 121.4(10) . . ?
C333 C334 H334 119.3 . . ?
C335 C334 H334 119.3 . . ?
C97 C100 H10D 109.5 . . ?
C97 C100 H10E 109.5 . . ?
C97 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C311 C312 H312 119.8 . . ?
C313 C312 C311 120.4(9) . . ?
C313 C312 H312 119.8 . . ?
C127 C128 H128 120.0 . . ?
C129 C128 C127 120.1(9) . . ?
C129 C128 H128 120.0 . . ?
C114 C117 H11A 109.5 . . ?
C114 C117 H11B 109.5 . . ?
C114 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C344 C345 H345 120.2 . . ?
C346 C345 C344 119.6(9) . . ?
C346 C345 H345 120.2 . . ?
C173 C174 H174 120.0 . . ?
C169 C174 C173 120.1(9) . . ?
C169 C174 H174 120.0 . . ?
C169 C170 H170 119.4 . . ?
C169 C170 C171 121.2(11) . . ?
C171 C170 H170 119.4 . . ?
C356 C357 H357 120.6 . . ?
C358 C357 C356 118.7(9) . . ?
C358 C357 H357 120.6 . . ?
C142 C141 C140 120.7(10) . . ?
C142 C141 H141 119.7 . . ?
C140 C141 H141 119.7 . . ?
C187 C189 H18D 109.5 . . ?
C187 C189 H18E 109.5 . . ?
C187 C189 H18F 109.5 . . ?
H18D C189 H18E 109.5 . . ?
H18D C189 H18F 109.5 . . ?
H18E C189 H18F 109.5 . . ?
C309 C308 C307 120.9(10) . . ?
C309 C308 H308 119.6 . . ?
C307 C308 H308 119.6 . . ?
C172 C171 H171 119.8 . . ?
C170 C171 C172 120.3(11) . . ?
C170 C171 H171 119.8 . . ?
C7 C10 H10G 109.5 . . ?
C7 C10 H10H 109.5 . . ?
C7 C10 H10I 109.5 . . ?
H10G C10 H10H 109.5 . . ?
H10G C10 H10I 109.5 . . ?
H10H C10 H10I 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C361 C362 H362 120.3 . . ?
C363 C362 H362 120.3 . . ?
C363 C362 C361 119.4(12) . . ?
C314 C313 H313 120.4 . . ?
C312 C313 C314 119.1(8) . . ?
C312 C313 H313 120.4 . . ?
C114 C116 H11D 109.5 . . ?
C114 C116 H11E 109.5 . . ?
C114 C116 H11F 109.5 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C378 C377 H377 119.1 . . ?
C378 C377 C376 121.8(16) . . ?
C376 C377 H377 119.1 . . ?
C366 C365 H365 120.3 . . ?
C366 C365 C364 119.5(12) . . ?
C364 C365 H365 120.3 . . ?
C114 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C377 C378 H378 120.7 . . ?
C377 C378 C373 118.6(16) . . ?
C373 C378 H378 120.7 . . ?
C294 C295 H29A 109.5 . . ?
C294 C295 H29B 109.5 . . ?
C294 C295 H29C 109.5 . . ?
H29A C295 H29B 109.5 . . ?
H29A C295 H29C 109.5 . . ?
H29B C295 H29C 109.5 . . ?
C372 C367 H367 118.7 . . ?
C372 C367 C368 122.5(13) . . ?
C368 C367 H367 118.7 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C366 C361 C362 120.6(12) . . ?
C366 C361 H361 119.7 . . ?
C362 C361 H361 119.7 . . ?
C367 C372 H372 121.3 . . ?
C367 C372 C371 117.5(13) . . ?
C371 C372 H372 121.3 . . ?
C362 C363 H363 119.9 . . ?
C362 C363 C364 120.2(10) . . ?
C364 C363 H363 119.9 . . ?
C367 C368 H368 120.4 . . ?
C369 C368 C367 119.3(15) . . ?
C369 C368 H368 120.4 . . ?
C204 C207 H20G 109.5 . . ?
C204 C207 H20H 109.5 . . ?
C204 C207 H20I 109.5 . . ?
H20G C207 H20H 109.5 . . ?
H20G C207 H20I 109.5 . . ?
H20H C207 H20I 109.5 . . ?
C377 C376 H376 120.0 . . ?
C377 C376 C375 120.1(16) . . ?
C375 C376 H376 120.0 . . ?
C384 C383 H383 120.0 . . ?
C384 C383 C382 120.0 . . ?
C382 C383 H383 120.0 . . ?
C383 C384 H384 120.0 . . ?
C379 C384 C383 120.0 . . ?
C379 C384 H384 120.0 . . ?
C384 C379 H379 120.0 . . ?
C384 C379 C380 120.0 . . ?
C380 C379 H379 120.0 . . ?
C379 C380 H380 120.0 . . ?
C379 C380 C381 120.0 . . ?
C381 C380 H380 120.0 . . ?
C380 C381 H381 120.0 . . ?
C382 C381 C380 120.0 . . ?
C382 C381 H381 120.0 . . ?
C383 C382 H382 120.0 . . ?
C381 C382 C383 120.0 . . ?
C381 C382 H382 120.0 . . ?
C294 C297 H29D 109.5 . . ?
C294 C297 H29E 109.5 . . ?
C294 C297 H29F 109.5 . . ?
H29D C297 H29E 109.5 . . ?
H29D C297 H29F 109.5 . . ?
H29E C297 H29F 109.5 . . ?
C373 C374 H374 120.1 . . ?
C375 C374 H374 120.1 . . ?
C375 C374 C373 119.9(16) . . ?
C365 C364 H364 120.2 . . ?
C363 C364 C365 119.6(13) . . ?
C363 C364 H364 120.2 . . ?
C378 C373 C374 120.7(15) . . ?
C378 C373 H373 119.7 . . ?
C374 C373 H373 119.7 . . ?
C277 C278 H27G 109.5 . . ?
C277 C278 H27H 109.5 . . ?
C277 C278 H27I 109.5 . . ?
H27G C278 H27H 109.5 . . ?
H27G C278 H27I 109.5 . . ?
H27H C278 H27I 109.5 . . ?
C372 C371 H371 119.1 . . ?
C370 C371 C372 121.7(14) . . ?
C370 C371 H371 119.1 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C376 C375 H375 120.6 . . ?
C374 C375 C376 118.9(16) . . ?
C374 C375 H375 120.6 . . ?
C311 C316 C315 122.7(9) . . ?
C311 C316 H316 118.7 . . ?
C315 C316 H316 118.7 . . ?
C277 C280 H28D 109.5 . . ?
C277 C280 H28E 109.5 . . ?
C277 C280 H28F 109.5 . . ?
H28D C280 H28E 109.5 . . ?
H28D C280 H28F 109.5 . . ?
H28E C280 H28F 109.5 . . ?
C368 C369 H369 119.6 . . ?
C368 C369 C370 120.9(13) . . ?
C370 C369 H369 119.6 . . ?
C294 C296 H29G 109.5 . . ?
C294 C296 H29H 109.5 . . ?
C294 C296 H29I 109.5 . . ?
H29G C296 H29H 109.5 . . ?
H29G C296 H29I 109.5 . . ?
H29H C296 H29I 109.5 . . ?
C371 C370 C369 117.5(12) . . ?
C371 C370 H370 121.3 . . ?
C369 C370 H370 121.3 . . ?
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
Ni2 P9 2.182(2) . ?
Ni2 P6 2.175(2) . ?
Ni2 P7 2.173(2) . ?
Ni2 Al2 2.276(3) . ?
Ni2 H 1.47(13) . ?
Ni1 P1 2.170(2) . ?
Ni1 P2 2.171(2) . ?
Ni1 P4 2.181(2) . ?
Ni1 Al1 2.269(3) . ?
Ni1 HA 1.43(13) . ?
Ni3 P12 2.181(2) . ?
Ni3 P11 2.172(2) . ?
Ni3 P14 2.174(2) . ?
Ni3 Al3 2.276(3) . ?
Ni4 P16 2.169(2) . ?
Ni4 P17 2.173(2) . ?
Ni4 P19 2.186(2) . ?
Ni4 Al4 2.275(3) . ?
P1 Al1 2.671(3) . ?
P1 C19 1.859(7) . ?
P1 C35 1.838(8) . ?
P1 C1 1.864(7) . ?
P9 C162 1.833(9) . ?
P9 C168 1.830(8) . ?
P9 C156 1.857(8) . ?
P2 C41 1.849(7) . ?
P2 C47 1.851(8) . ?
P2 C54 1.846(8) . ?
P6 Al2 2.655(3) . ?
P6 C96 1.857(7) . ?
P6 C109 1.844(8) . ?
P6 C125 1.838(8) . ?
P7 C137 1.831(8) . ?
P7 C143 1.852(8) . ?
P7 C131 1.844(8) . ?
P12 C227 1.810(8) . ?
P12 C233 1.859(8) . ?
P12 C221 1.852(7) . ?
P16 Al4 2.664(3) . ?
P16 C289 1.864(8) . ?
P16 C305 1.840(8) . ?
P16 C272 1.818(7) . ?
P4 C78 1.833(8) . ?
P4 C72 1.843(8) . ?
P4 C66 1.847(7) . ?
P5 C79 1.853(8) . ?
P5 C78 1.849(7) . ?
P5 C85 1.833(8) . ?
P15 C259 1.844(8) . ?
P15 C265 1.850(8) . ?
P15 C258 1.863(9) . ?
P11 Al3 2.663(3) . ?
P11 C182 1.838(7) . ?
P11 C199 1.838(7) . ?
P11 C215 1.826(8) . ?
P17 C323 1.853(9) . ?
P17 C311 1.843(8) . ?
P17 C317 1.832(9) . ?
P14 C252 1.833(8) . ?
P14 C246 1.834(8) . ?
P14 C258 1.849(7) . ?
P13 C234 1.840(8) . ?
P13 C240 1.835(8) . ?
P13 C233 1.859(8) . ?
P20 C355 1.841(9) . ?
P20 C349 1.833(8) . ?
P20 C348 1.843(8) . ?
Al1 O1 1.922(6) . ?
Al1 N2 1.898(6) . ?
Al1 N1 1.854(6) . ?
Al1 HA 1.55(12) . ?
P3 C47 1.851(8) . ?
P3 C60 1.853(8) . ?
P3 C48 1.834(9) . ?
P18 C324 1.837(8) . ?
P18 C323 1.855(9) . ?
P18 C330 1.839(8) . ?
P19 C342 1.828(8) . ?
P19 C348 1.855(8) . ?
P19 C336 1.841(8) . ?
P8 C150 1.835(9) . ?
P8 C144 1.852(8) . ?
P8 C143 1.858(9) . ?
Al2 O3 1.919(6) . ?
Al2 N3 1.906(6) . ?
Al2 N4 1.850(6) . ?
Al2 H 1.72(13) . ?
Al3 O5 1.931(6) . ?
Al3 N5 1.890(6) . ?
Al3 N6 1.860(6) . ?
Al4 O7 1.916(6) . ?
Al4 N7 1.891(6) . ?
Al4 N8 1.868(6) . ?
P10 C175 1.860(9) . ?
P10 C168 1.837(7) . ?
P10 C169 1.857(10) . ?
O7 C282 1.418(9) . ?
O7 C287 1.437(10) . ?
O5 C192 1.410(9) . ?
O5 C197 1.451(9) . ?
O3 C106 1.412(9) . ?
O3 C107 1.438(10) . ?
O8 C299 1.363(9) . ?
O8 C304 1.438(10) . ?
O1 C12 1.415(8) . ?
O1 C17 1.440(9) . ?
O6 C213 1.376(9) . ?
O6 C214 1.435(10) . ?
O2 C29 1.357(9) . ?
O2 C34 1.451(10) . ?
O4 C123 1.376(9) . ?
O4 C124 1.431(10) . ?
N2 C11 1.408(10) . ?
N2 C2 1.380(10) . ?
N3 C91 1.396(10) . ?
N3 C101 1.386(10) . ?
N1 C28 1.425(10) . ?
N1 C18 1.378(9) . ?
N5 C181 1.403(10) . ?
N5 C191 1.385(10) . ?
N6 C198 1.400(10) . ?
N6 C208 1.413(10) . ?
N4 C108 1.390(10) . ?
N4 C118 1.410(10) . ?
N7 C281 1.406(10) . ?
N7 C271 1.398(10) . ?
C41 C46 1.369(10) . ?
C41 C42 1.402(11) . ?
C132 H132 0.9500 . ?
C132 C133 1.347(10) . ?
C132 C131 1.423(11) . ?
N8 C288 1.378(10) . ?
N8 C298 1.428(10) . ?
C93 H93 0.9500 . ?
C93 C94 1.385(12) . ?
C93 C92 1.399(11) . ?
C91 C96 1.400(11) . ?
C91 C92 1.414(9) . ?
C123 C122 1.370(12) . ?
C123 C118 1.415(11) . ?
C28 C29 1.408(11) . ?
C28 C33 1.397(10) . ?
C137 C138 1.372(11) . ?
C137 C142 1.386(12) . ?
C95 H95 0.9500 . ?
C95 C94 1.407(11) . ?
C95 C96 1.387(11) . ?
C181 C186 1.418(11) . ?
C181 C182 1.426(11) . ?
C324 C325 1.388(10) . ?
C324 C329 1.392(11) . ?
C186 H186 0.9500 . ?
C186 C185 1.350(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.405(10) . ?
C6 C1 1.385(11) . ?
C5 C4 1.391(12) . ?
C5 C7 1.540(11) . ?
C4 H4 0.9500 . ?
C4 C3 1.410(11) . ?
C290 H290 0.9500 . ?
C290 C289 1.406(11) . ?
C290 C291 1.387(11) . ?
C198 C203 1.386(11) . ?
C198 C199 1.420(11) . ?
C29 C30 1.384(11) . ?
C18 C19 1.401(11) . ?
C18 C23 1.436(9) . ?
C40 H40 0.9500 . ?
C40 C35 1.400(11) . ?
C40 C39 1.395(11) . ?
C94 C97 1.534(11) . ?
C212 H212 0.9500 . ?
C212 C213 1.376(11) . ?
C212 C211 1.384(13) . ?
C192 C193 1.363(11) . ?
C192 C191 1.418(11) . ?
C193 H193 0.9500 . ?
C193 C194 1.401(12) . ?
C200 H200 0.9500 . ?
C200 C199 1.409(10) . ?
C200 C201 1.368(10) . ?
C227 C232 1.393(12) . ?
C227 C228 1.402(10) . ?
C108 C109 1.422(11) . ?
C108 C113 1.418(11) . ?
C79 C84 1.400(12) . ?
C79 C80 1.375(13) . ?
C288 C289 1.388(12) . ?
C288 C293 1.427(10) . ?
C12 C11 1.403(11) . ?
C12 C13 1.375(11) . ?
C11 C16 1.415(10) . ?
C276 H276 0.9500 . ?
C276 C271 1.387(9) . ?
C276 C275 1.382(12) . ?
C234 C239 1.393(11) . ?
C234 C235 1.365(12) . ?
C77 H77 0.9500 . ?
C77 C72 1.409(10) . ?
C77 C76 1.375(12) . ?
C282 C281 1.394(11) . ?
C282 C283 1.349(12) . ?
C106 C105 1.379(11) . ?
C106 C101 1.425(11) . ?
C182 C183 1.397(11) . ?
C342 C343 1.392(11) . ?
C342 C347 1.385(12) . ?
C19 C20 1.395(10) . ?
C122 H122 0.9500 . ?
C122 C121 1.389(12) . ?
C46 H46 0.9500 . ?
C46 C45 1.383(12) . ?
C217 H217 0.9500 . ?
C217 C216 1.391(12) . ?
C217 C218 1.373(14) . ?
C259 C260 1.360(12) . ?
C259 C264 1.401(11) . ?
C203 H203 0.9500 . ?
C203 C202 1.392(11) . ?
C213 C208 1.408(11) . ?
C33 H33 0.9500 . ?
C33 C32 1.391(12) . ?
C21 C22 1.376(11) . ?
C21 C24 1.524(10) . ?
C21 C20 1.407(10) . ?
C325 H325 0.9500 . ?
C325 C326 1.384(11) . ?
C323 H32A 0.9900 . ?
C323 H32B 0.9900 . ?
C239 H239 0.9500 . ?
C239 C238 1.384(12) . ?
C162 C167 1.394(12) . ?
C162 C163 1.406(11) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C35 C36 1.397(10) . ?
C305 C310 1.381(11) . ?
C305 C306 1.372(12) . ?
C167 H167 0.9500 . ?
C167 C166 1.368(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C252 C253 1.379(11) . ?
C252 C257 1.389(11) . ?
C281 C286 1.413(11) . ?
C179 H179 0.9500 . ?
C179 C178 1.370(13) . ?
C179 C180 1.356(13) . ?
C70 H70 0.9500 . ?
C70 C71 1.369(11) . ?
C70 C69 1.376(13) . ?
C55 H55 0.9500 . ?
C55 C54 1.388(11) . ?
C55 C56 1.384(11) . ?
C92 H92 0.9500 . ?
C130 H130 0.9500 . ?
C130 C125 1.418(11) . ?
C130 C129 1.381(12) . ?
C240 C245 1.403(12) . ?
C240 C241 1.420(12) . ?
C109 C110 1.390(11) . ?
C283 H283 0.9500 . ?
C283 C284 1.440(12) . ?
C355 C360 1.413(11) . ?
C355 C356 1.399(12) . ?
C293 H293 0.9500 . ?
C293 C292 1.383(12) . ?
C298 C299 1.397(11) . ?
C298 C303 1.398(11) . ?
C102 H102 0.9500 . ?
C102 C101 1.411(10) . ?
C102 C103 1.382(12) . ?
C119 H119 0.9500 . ?
C119 C118 1.395(10) . ?
C119 C120 1.416(12) . ?
C45 H45 0.9500 . ?
C45 C44 1.377(13) . ?
C105 H105 0.9500 . ?
C105 C104 1.386(12) . ?
C285 H285 0.9500 . ?
C285 C286 1.399(12) . ?
C285 C284 1.354(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.405(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.384(12) . ?
C299 C300 1.395(11) . ?
C216 H216 0.9500 . ?
C216 C215 1.395(11) . ?
C85 C90 1.402(12) . ?
C85 C86 1.389(11) . ?
C59 H59 0.9500 . ?
C59 C54 1.389(11) . ?
C59 C58 1.401(10) . ?
C343 H343 0.9500 . ?
C343 C344 1.393(13) . ?
C322 H322 0.9500 . ?
C322 C317 1.414(12) . ?
C322 C321 1.364(13) . ?
C14 H14 0.9500 . ?
C14 C13 1.404(11) . ?
C14 C15 1.385(13) . ?
C183 H183 0.9500 . ?
C183 C184 1.386(10) . ?
C178 H178 0.9500 . ?
C178 C177 1.356(11) . ?
C185 H185 0.9500 . ?
C185 C184 1.417(11) . ?
C184 C187 1.535(11) . ?
C150 C155 1.394(12) . ?
C150 C151 1.361(13) . ?
C72 C73 1.400(11) . ?
C125 C126 1.385(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.350(12) . ?
C2 C1 1.419(11) . ?
C208 C209 1.410(10) . ?
C7 C10 1.532(12) . ?
C7 C8 1.503(13) . ?
C7 C9 1.523(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(12) . ?
C218 H218 0.9500 . ?
C218 C219 1.384(14) . ?
C349 C350 1.369(11) . ?
C349 C354 1.399(12) . ?
C232 H232 0.9500 . ?
C232 C231 1.387(12) . ?
C67 H67 0.9500 . ?
C67 C66 1.394(11) . ?
C67 C68 1.380(11) . ?
C13 H13 0.9500 . ?
C311 C312 1.402(12) . ?
C311 C316 1.356(13) . ?
C23 H23 0.9500 . ?
C23 C22 1.377(10) . ?
C196 H196 0.9500 . ?
C196 C191 1.393(11) . ?
C196 C195 1.400(12) . ?
C71 H71 0.9500 . ?
C71 C66 1.400(11) . ?
C166 H166 0.9500 . ?
C166 C165 1.381(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(13) . ?
C113 H113 0.9500 . ?
C113 C112 1.371(12) . ?
C310 H310 0.9500 . ?
C310 C309 1.395(13) . ?
C187 C190 1.507(12) . ?
C187 C188 1.532(12) . ?
C187 C189 1.545(12) . ?
C104 H104 0.9500 . ?
C104 C103 1.387(13) . ?
C286 H286 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.359(13) . ?
C75 C74 1.406(13) . ?
C175 C176 1.363(13) . ?
C175 C180 1.359(12) . ?
C202 H202 0.9500 . ?
C202 C201 1.370(12) . ?
C233 H23A 0.9900 . ?
C233 H23B 0.9900 . ?
C235 H235 0.9500 . ?
C235 C236 1.397(12) . ?
C165 H165 0.9500 . ?
C165 C164 1.378(15) . ?
C155 H155 0.9500 . ?
C155 C154 1.408(13) . ?
C15 H15 0.9500 . ?
C76 H76 0.9500 . ?
C253 H253 0.9500 . ?
C253 C254 1.404(12) . ?
C136 H136 0.9500 . ?
C136 C135 1.334(13) . ?
C136 C131 1.403(11) . ?
C177 H177 0.9500 . ?
C177 C176 1.436(13) . ?
C22 H22 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.395(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(12) . ?
C291 C292 1.379(13) . ?
C291 C294 1.539(14) . ?
C82 H82 0.9500 . ?
C82 C81 1.356(14) . ?
C82 C83 1.367(14) . ?
C302 H302 0.9500 . ?
C302 C303 1.362(12) . ?
C302 C301 1.394(13) . ?
C228 H228 0.9500 . ?
C228 C229 1.383(13) . ?
C272 C271 1.445(11) . ?
C272 C273 1.414(11) . ?
C219 H219 0.9500 . ?
C219 C220 1.378(12) . ?
C300 H300 0.9500 . ?
C300 C301 1.385(12) . ?
C60 C61 1.382(11) . ?
C60 C65 1.387(11) . ?
C315 H315 0.9500 . ?
C315 C314 1.376(12) . ?
C315 C316 1.403(11) . ?
C265 C270 1.408(12) . ?
C265 C266 1.344(12) . ?
C201 C204 1.553(10) . ?
C58 H58 0.9500 . ?
C58 C57 1.394(13) . ?
C292 H292 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.366(12) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C352 H352 0.9500 . ?
C352 C351 1.357(13) . ?
C352 C353 1.405(12) . ?
C144 C149 1.377(11) . ?
C144 C145 1.362(12) . ?
C87 H87 0.9500 . ?
C87 C88 1.361(13) . ?
C87 C86 1.390(12) . ?
C317 C318 1.372(12) . ?
C341 H341 0.9500 . ?
C341 C340 1.361(12) . ?
C341 C336 1.399(12) . ?
C149 H149 0.9500 . ?
C149 C148 1.411(11) . ?
C138 H138 0.9500 . ?
C138 C139 1.387(12) . ?
C172 H172 0.9500 . ?
C172 C173 1.368(15) . ?
C172 C171 1.400(15) . ?
C257 H257 0.9500 . ?
C257 C256 1.401(12) . ?
C274 C275 1.388(12) . ?
C274 C273 1.391(10) . ?
C274 C277 1.514(14) . ?
C44 H44 0.9500 . ?
C135 H135 0.9500 . ?
C135 C134 1.363(15) . ?
C246 C247 1.384(11) . ?
C246 C251 1.405(12) . ?
C158 H158 0.9500 . ?
C158 C157 1.364(11) . ?
C158 C159 1.382(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(13) . ?
C303 H303 0.9500 . ?
C260 H260 0.9500 . ?
C260 C261 1.406(12) . ?
C24 C26 1.507(11) . ?
C24 C27 1.539(11) . ?
C24 C25 1.519(13) . ?
C270 H270 0.9500 . ?
C270 C269 1.352(13) . ?
C327 H327 0.9500 . ?
C327 C326 1.373(13) . ?
C327 C328 1.379(13) . ?
C350 H350 0.9500 . ?
C350 C351 1.385(12) . ?
C231 H231 0.9500 . ?
C231 C230 1.383(13) . ?
C340 H340 0.9500 . ?
C340 C339 1.373(15) . ?
C258 H25D 0.9900 . ?
C258 H25E 0.9900 . ?
C84 H84 0.9500 . ?
C84 C83 1.385(13) . ?
C194 H194 0.9500 . ?
C194 C195 1.367(13) . ?
C56 H56 0.9500 . ?
C56 C57 1.369(13) . ?
C209 H209 0.9500 . ?
C209 C210 1.381(13) . ?
C347 H347 0.9500 . ?
C347 C346 1.388(13) . ?
C73 H73 0.9500 . ?
C348 H34D 0.9900 . ?
C348 H34E 0.9900 . ?
C215 C220 1.407(11) . ?
C314 H314 0.9500 . ?
C314 C313 1.411(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.408(14) . ?
C50 C49 1.366(13) . ?
C326 H326 0.9500 . ?
C173 H173 0.9500 . ?
C173 C174 1.437(15) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(13) . ?
C220 H220 0.9500 . ?
C195 H195 0.9500 . ?
C245 H245 0.9500 . ?
C245 C244 1.390(13) . ?
C20 H20 0.9500 . ?
C164 H164 0.9500 . ?
C164 C163 1.379(14) . ?
C90 H90 0.9500 . ?
C90 C89 1.384(12) . ?
C53 H53 0.9500 . ?
C53 C52 1.395(12) . ?
C53 C48 1.377(12) . ?
C223 H223 0.9500 . ?
C223 C222 1.370(11) . ?
C223 C224 1.383(15) . ?
C204 C205 1.540(12) . ?
C204 C206 1.501(12) . ?
C204 C207 1.527(14) . ?
C142 H142 0.9500 . ?
C142 C141 1.393(13) . ?
C238 H238 0.9500 . ?
C238 C237 1.382(13) . ?
C330 C335 1.397(12) . ?
C330 C331 1.376(12) . ?
C275 H275 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C126 H126 0.9500 . ?
C126 C127 1.387(12) . ?
C237 H237 0.9500 . ?
C237 C236 1.373(13) . ?
C148 H148 0.9500 . ?
C148 C147 1.380(12) . ?
C151 H151 0.9500 . ?
C151 C152 1.403(13) . ?
C52 H52 0.9500 . ?
C97 C99 1.504(13) . ?
C97 C100 1.529(11) . ?
C97 C98 1.522(11) . ?
C176 H176 0.9500 . ?
C139 H139 0.9500 . ?
C139 C140 1.365(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.354(12) . ?
C62 C61 1.429(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C127 H127 0.9500 . ?
C127 C128 1.394(14) . ?
C333 H333 0.9500 . ?
C333 C332 1.384(14) . ?
C333 C334 1.347(14) . ?
C247 H247 0.9500 . ?
C247 C248 1.373(11) . ?
C236 H236 0.9500 . ?
C88 H88 0.9500 . ?
C88 C89 1.386(11) . ?
C32 H32 0.9500 . ?
C114 C111 1.528(12) . ?
C114 C117 1.506(14) . ?
C114 C116 1.534(13) . ?
C114 C115 1.526(16) . ?
C180 H180 0.9500 . ?
C121 H121 0.9500 . ?
C121 C120 1.372(13) . ?
C304 H30A 0.9800 . ?
C304 H30B 0.9800 . ?
C304 H30C 0.9800 . ?
C241 H241 0.9500 . ?
C241 C242 1.363(13) . ?
C48 C49 1.412(12) . ?
C49 H49 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.407(13) . ?
C89 H89 0.9500 . ?
C264 H264 0.9500 . ?
C264 C263 1.349(13) . ?
C360 H360 0.9500 . ?
C360 C359 1.356(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C329 H329 0.9500 . ?
C329 C328 1.375(11) . ?
C81 H81 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C301 H301 0.9500 . ?
C112 H112 0.9500 . ?
C112 C111 1.407(12) . ?
C284 H284 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.412(13) . ?
C250 H250 0.9500 . ?
C250 C249 1.380(14) . ?
C250 C251 1.381(13) . ?
C356 H356 0.9500 . ?
C356 C357 1.394(13) . ?
C110 H110 0.9500 . ?
C110 C111 1.381(10) . ?
C157 H157 0.9500 . ?
C157 C156 1.383(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C321 H321 0.9500 . ?
C321 C320 1.417(14) . ?
C273 H273 0.9500 . ?
C168 H16A 0.9900 . ?
C168 H16B 0.9900 . ?
C226 H226 0.9500 . ?
C226 C221 1.375(11) . ?
C226 C225 1.394(11) . ?
C248 H248 0.9500 . ?
C248 C249 1.389(13) . ?
C210 H210 0.9500 . ?
C210 C211 1.363(14) . ?
C103 H103 0.9500 . ?
C205 H20A 0.9800 . ?
C205 H20B 0.9800 . ?
C205 H20C 0.9800 . ?
C344 H344 0.9500 . ?
C344 C345 1.382(14) . ?
C133 H133 0.9500 . ?
C133 C134 1.406(13) . ?
C83 H83 0.9500 . ?
C346 H346 0.9500 . ?
C346 C345 1.379(14) . ?
C211 H211 0.9500 . ?
C161 H161 0.9500 . ?
C161 C156 1.382(13) . ?
C161 C160 1.383(11) . ?
C306 H306 0.9500 . ?
C306 C307 1.398(13) . ?
C38 H38 0.9500 . ?
C243 H243 0.9500 . ?
C243 C242 1.407(14) . ?
C243 C244 1.370(14) . ?
C318 H318 0.9500 . ?
C318 C319 1.412(13) . ?
C57 H57 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.390(13) . ?
C336 C337 1.394(11) . ?
C222 H222 0.9500 . ?
C222 C221 1.388(11) . ?
C120 H120 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.410(12) . ?
C309 H309 0.9500 . ?
C309 C308 1.356(15) . ?
C255 H255 0.9500 . ?
C255 C254 1.356(13) . ?
C255 C256 1.376(12) . ?
C254 H254 0.9500 . ?
C229 H229 0.9500 . ?
C229 C230 1.380(14) . ?
C163 H163 0.9500 . ?
C320 H320 0.9500 . ?
C320 C319 1.349(14) . ?
C242 H242 0.9500 . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C146 H146 0.9500 . ?
C146 C145 1.386(11) . ?
C146 C147 1.370(12) . ?
C261 H261 0.9500 . ?
C261 C262 1.352(13) . ?
C287 H28A 0.9800 . ?
C287 H28B 0.9800 . ?
C287 H28C 0.9800 . ?
C262 H262 0.9500 . ?
C262 C263 1.401(14) . ?
C152 H152 0.9500 . ?
C152 C153 1.411(13) . ?
C351 H351 0.9500 . ?
C335 H335 0.9500 . ?
C335 C334 1.385(13) . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C277 C279 1.545(17) . ?
C277 C278 1.506(18) . ?
C277 C280 1.552(16) . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C154 H154 0.9500 . ?
C154 C153 1.368(14) . ?
C197 H19D 0.9800 . ?
C197 H19E 0.9800 . ?
C197 H19F 0.9800 . ?
C145 H145 0.9500 . ?
C244 H244 0.9500 . ?
C338 H338 0.9500 . ?
C338 C339 1.380(15) . ?
C338 C337 1.412(12) . ?
C339 H339 0.9500 . ?
C266 H266 0.9500 . ?
C266 C267 1.403(13) . ?
C143 H14A 0.9900 . ?
C143 H14B 0.9900 . ?
C159 H159 0.9500 . ?
C159 C160 1.381(14) . ?
C61 H61 0.9500 . ?
C249 H249 0.9500 . ?
C337 H337 0.9500 . ?
C268 H268 0.9500 . ?
C268 C269 1.373(14) . ?
C268 C267 1.369(14) . ?
C319 H319 0.9500 . ?
C169 C174 1.401(14) . ?
C169 C170 1.328(14) . ?
C129 H129 0.9500 . ?
C129 C128 1.364(13) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(12) . ?
C269 H269 0.9500 . ?
C153 H153 0.9500 . ?
C251 H251 0.9500 . ?
C140 H140 0.9500 . ?
C140 C141 1.396(14) . ?
C354 H354 0.9500 . ?
C354 C353 1.359(12) . ?
C332 H332 0.9500 . ?
C332 C331 1.378(13) . ?
C147 H147 0.9500 . ?
C225 H225 0.9500 . ?
C225 C224 1.363(14) . ?
C263 H263 0.9500 . ?
C86 H86 0.9500 . ?
C359 H359 0.9500 . ?
C359 C358 1.335(15) . ?
C256 H256 0.9500 . ?
C230 H230 0.9500 . ?
C267 H267 0.9500 . ?
C134 H134 0.9500 . ?
C294 C295 1.514(18) . ?
C294 C297 1.453(17) . ?
C294 C296 1.55(2) . ?
C279 H27D 0.9800 . ?
C279 H27E 0.9800 . ?
C279 H27F 0.9800 . ?
C188 H18A 0.9800 . ?
C188 H18B 0.9800 . ?
C188 H18C 0.9800 . ?
C358 H358 0.9500 . ?
C358 C357 1.360(14) . ?
C68 H68 0.9500 . ?
C353 H353 0.9500 . ?
C160 H160 0.9500 . ?
C224 H224 0.9500 . ?
C331 H331 0.9500 . ?
C206 H20D 0.9800 . ?
C206 H20E 0.9800 . ?
C206 H20F 0.9800 . ?
C307 H307 0.9500 . ?
C307 C308 1.393(14) . ?
C328 H328 0.9500 . ?
C65 H65 0.9500 . ?
C366 H366 0.9500 . ?
C366 C365 1.344(16) . ?
C366 C361 1.363(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C334 H334 0.9500 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C312 H312 0.9500 . ?
C312 C313 1.400(11) . ?
C128 H128 0.9500 . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C345 H345 0.9500 . ?
C174 H174 0.9500 . ?
C170 H170 0.9500 . ?
C170 C171 1.384(15) . ?
C357 H357 0.9500 . ?
C141 H141 0.9500 . ?
C189 H18D 0.9800 . ?
C189 H18E 0.9800 . ?
C189 H18F 0.9800 . ?
C308 H308 0.9500 . ?
C171 H171 0.9500 . ?
C10 H10G 0.9800 . ?
C10 H10H 0.9800 . ?
C10 H10I 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C362 H362 0.9500 . ?
C362 C361 1.380(13) . ?
C362 C363 1.362(17) . ?
C313 H313 0.9500 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C377 H377 0.9500 . ?
C377 C378 1.339(19) . ?
C377 C376 1.35(2) . ?
C365 H365 0.9500 . ?
C365 C364 1.405(16) . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C378 H378 0.9500 . ?
C378 C373 1.381(19) . ?
C295 H29A 0.9800 . ?
C295 H29B 0.9800 . ?
C295 H29C 0.9800 . ?
C367 H367 0.9500 . ?
C367 C372 1.370(18) . ?
C367 C368 1.390(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C361 H361 0.9500 . ?
C372 H372 0.9500 . ?
C372 C371 1.398(16) . ?
C363 H363 0.9500 . ?
C363 C364 1.370(18) . ?
C368 H368 0.9500 . ?
C368 C369 1.322(17) . ?
C207 H20G 0.9800 . ?
C207 H20H 0.9800 . ?
C207 H20I 0.9800 . ?
C376 H376 0.9500 . ?
C376 C375 1.404(19) . ?
C383 H383 0.9500 . ?
C383 C384 1.3900 . ?
C383 C382 1.3900 . ?
C384 H384 0.9500 . ?
C384 C379 1.3900 . ?
C379 H379 0.9500 . ?
C379 C380 1.3900 . ?
C380 H380 0.9500 . ?
C380 C381 1.3900 . ?
C381 H381 0.9500 . ?
C381 C382 1.3900 . ?
C382 H382 0.9500 . ?
C297 H29D 0.9800 . ?
C297 H29E 0.9800 . ?
C297 H29F 0.9800 . ?
C374 H374 0.9500 . ?
C374 C373 1.38(2) . ?
C374 C375 1.344(19) . ?
C364 H364 0.9500 . ?
C373 H373 0.9500 . ?
C278 H27G 0.9800 . ?
C278 H27H 0.9800 . ?
C278 H27I 0.9800 . ?
C371 H371 0.9500 . ?
C371 C370 1.359(17) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C375 H375 0.9500 . ?
C316 H316 0.9500 . ?
C280 H28D 0.9800 . ?
C280 H28E 0.9800 . ?
C280 H28F 0.9800 . ?
C369 H369 0.9500 . ?
C369 C370 1.453(19) . ?
C296 H29G 0.9800 . ?
C296 H29H 0.9800 . ?
C296 H29I 0.9800 . ?
C370 H370 0.9500 . ?
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
Ni2 P9 C162 C167 73.4(6) . . . . ?
Ni2 P9 C162 C163 -102.7(6) . . . . ?
Ni2 P9 C168 P10 -163.8(4) . . . . ?
Ni2 P9 C156 C157 -156.6(6) . . . . ?
Ni2 P9 C156 C161 28.5(8) . . . . ?
Ni2 P6 C96 C91 53.4(6) . . . . ?
Ni2 P6 C96 C95 -128.8(5) . . . . ?
Ni2 P6 C109 C108 -20.8(7) . . . . ?
Ni2 P6 C109 C110 162.9(5) . . . . ?
Ni2 P6 C125 C130 73.4(6) . . . . ?
Ni2 P6 C125 C126 -100.7(6) . . . . ?
Ni2 P7 C137 C138 78.6(6) . . . . ?
Ni2 P7 C137 C142 -93.1(6) . . . . ?
Ni2 P7 C143 P8 -65.9(5) . . . . ?
Ni2 P7 C131 C132 23.7(7) . . . . ?
Ni2 P7 C131 C136 -160.6(6) . . . . ?
Ni2 Al2 N4 C108 67.1(6) . . . . ?
Ni2 Al2 N4 C118 -124.1(5) . . . . ?
Ni1 P1 C19 C18 21.4(7) . . . . ?
Ni1 P1 C19 C20 -163.4(4) . . . . ?
Ni1 P1 C35 C40 -74.5(6) . . . . ?
Ni1 P1 C35 C36 102.2(6) . . . . ?
Ni1 P1 C1 C6 128.0(5) . . . . ?
Ni1 P1 C1 C2 -51.0(6) . . . . ?
Ni1 P2 C41 C46 92.8(6) . . . . ?
Ni1 P2 C41 C42 -78.0(6) . . . . ?
Ni1 P2 C47 P3 66.1(4) . . . . ?
Ni1 P2 C54 C55 162.2(6) . . . . ?
Ni1 P2 C54 C59 -24.9(7) . . . . ?
Ni1 P4 C78 P5 165.6(3) . . . . ?
Ni1 P4 C72 C77 102.8(6) . . . . ?
Ni1 P4 C72 C73 -73.1(6) . . . . ?
Ni1 P4 C66 C67 -31.1(7) . . . . ?
Ni1 P4 C66 C71 153.7(6) . . . . ?
Ni1 Al1 N2 C11 -151.8(4) . . . . ?
Ni1 Al1 N2 C2 27.6(6) . . . . ?
Ni1 Al1 N1 C28 124.7(5) . . . . ?
Ni1 Al1 N1 C18 -66.8(5) . . . . ?
Ni3 P12 C227 C232 74.3(6) . . . . ?
Ni3 P12 C227 C228 -103.2(6) . . . . ?
Ni3 P12 C233 P13 -166.2(4) . . . . ?
Ni3 P12 C221 C226 -154.5(6) . . . . ?
Ni3 P12 C221 C222 29.8(8) . . . . ?
Ni3 P11 C182 C181 54.2(6) . . . . ?
Ni3 P11 C182 C183 -127.8(5) . . . . ?
Ni3 P11 C199 C198 -20.9(7) . . . . ?
Ni3 P11 C199 C200 162.0(4) . . . . ?
Ni3 P11 C215 C216 -101.4(5) . . . . ?
Ni3 P11 C215 C220 70.7(6) . . . . ?
Ni3 P14 C252 C253 84.0(6) . . . . ?
Ni3 P14 C252 C257 -87.6(6) . . . . ?
Ni3 P14 C246 C247 20.8(8) . . . . ?
Ni3 P14 C246 C251 -161.2(7) . . . . ?
Ni3 P14 C258 P15 -66.0(4) . . . . ?
Ni3 Al3 N5 C181 -29.7(7) . . . . ?
Ni3 Al3 N5 C191 153.2(4) . . . . ?
Ni3 Al3 N6 C198 67.1(5) . . . . ?
Ni3 Al3 N6 C208 -124.3(5) . . . . ?
Ni4 P16 C289 C290 -163.8(4) . . . . ?
Ni4 P16 C289 C288 17.9(8) . . . . ?
Ni4 P16 C305 C310 99.8(6) . . . . ?
Ni4 P16 C305 C306 -74.6(7) . . . . ?
Ni4 P16 C272 C271 -52.3(7) . . . . ?
Ni4 P16 C272 C273 125.7(6) . . . . ?
Ni4 P17 C323 P18 66.9(5) . . . . ?
Ni4 P17 C311 C312 160.9(7) . . . . ?
Ni4 P17 C311 C316 -27.6(9) . . . . ?
Ni4 P17 C317 C322 -83.1(6) . . . . ?
Ni4 P17 C317 C318 86.6(6) . . . . ?
Ni4 P19 C342 C343 104.8(6) . . . . ?
Ni4 P19 C342 C347 -71.3(6) . . . . ?
Ni4 P19 C348 P20 166.7(4) . . . . ?
Ni4 P19 C336 C341 -30.1(7) . . . . ?
Ni4 P19 C336 C337 154.4(6) . . . . ?
Ni4 Al4 N7 C281 -154.4(4) . . . . ?
Ni4 Al4 N7 C271 27.2(6) . . . . ?
Ni4 Al4 N8 C288 -67.2(6) . . . . ?
Ni4 Al4 N8 C298 124.3(5) . . . . ?
P1 Al1 N2 C11 165.4(5) . . . . ?
P1 Al1 N2 C2 -15.2(5) . . . . ?
P1 Al1 N1 C28 169.5(5) . . . . ?
P1 Al1 N1 C18 -22.0(5) . . . . ?
P1 C19 C20 C21 178.7(6) . . . . ?
P1 C35 C36 C37 -178.9(6) . . . . ?
P9 C162 C167 C166 -175.8(6) . . . . ?
P9 C162 C163 C164 175.7(6) . . . . ?
P2 C41 C46 C45 -169.4(6) . . . . ?
P2 C41 C42 C43 170.8(6) . . . . ?
P6 Al2 N4 C108 21.8(5) . . . . ?
P6 Al2 N4 C118 -169.4(6) . . . . ?
P6 C109 C110 C111 -178.1(6) . . . . ?
P6 C125 C126 C127 178.3(7) . . . . ?
P7 C137 C138 C139 -174.8(6) . . . . ?
P7 C137 C142 C141 174.8(7) . . . . ?
P12 C227 C232 C231 179.5(6) . . . . ?
P12 C227 C228 C229 179.2(6) . . . . ?
P16 Al4 N7 C281 162.9(5) . . . . ?
P16 Al4 N7 C271 -15.6(6) . . . . ?
P16 Al4 N8 C288 -22.4(5) . . . . ?
P16 Al4 N8 C298 169.1(5) . . . . ?
P16 C305 C310 C309 -175.4(7) . . . . ?
P16 C305 C306 C307 174.9(7) . . . . ?
P16 C272 C271 N7 -10.1(9) . . . . ?
P16 C272 C271 C276 169.7(6) . . . . ?
P16 C272 C273 C274 -176.1(6) . . . . ?
P4 C72 C73 C74 176.4(6) . . . . ?
P5 C79 C84 C83 178.9(8) . . . . ?
P5 C79 C80 C81 179.1(7) . . . . ?
P5 C85 C90 C89 176.8(7) . . . . ?
P5 C85 C86 C87 -175.8(7) . . . . ?
P15 C259 C260 C261 178.9(8) . . . . ?
P15 C259 C264 C263 -179.2(10) . . . . ?
P15 C265 C270 C269 -176.1(7) . . . . ?
P15 C265 C266 C267 175.6(7) . . . . ?
P11 Al3 N5 C181 13.3(6) . . . . ?
P11 Al3 N5 C191 -163.8(5) . . . . ?
P11 Al3 N6 C198 22.0(5) . . . . ?
P11 Al3 N6 C208 -169.4(5) . . . . ?
P11 C182 C183 C184 175.7(6) . . . . ?
P11 C215 C220 C219 -175.7(6) . . . . ?
P17 C311 C312 C313 173.8(7) . . . . ?
P17 C311 C316 C315 -177.6(8) . . . . ?
P17 C317 C318 C319 -168.5(6) . . . . ?
P14 C252 C253 C254 -173.8(6) . . . . ?
P14 C252 C257 C256 174.1(6) . . . . ?
P14 C246 C247 C248 176.1(7) . . . . ?
P14 C246 C251 C250 -175.6(7) . . . . ?
P13 C234 C239 C238 175.2(7) . . . . ?
P13 C234 C235 C236 -177.3(7) . . . . ?
P13 C240 C245 C244 -177.9(7) . . . . ?
P13 C240 C241 C242 -179.0(7) . . . . ?
P20 C355 C360 C359 178.5(8) . . . . ?
P20 C355 C356 C357 178.1(7) . . . . ?
P20 C349 C350 C351 -175.1(7) . . . . ?
P20 C349 C354 C353 176.7(8) . . . . ?
Al1 P1 C19 C18 -15.7(6) . . . . ?
Al1 P1 C19 C20 159.4(6) . . . . ?
Al1 P1 C35 C40 -102.5(8) . . . . ?
Al1 P1 C35 C36 74.2(10) . . . . ?
Al1 P1 C1 C6 179.8(6) . . . . ?
Al1 P1 C1 C2 0.7(5) . . . . ?
Al1 O1 C12 C11 -17.8(8) . . . . ?
Al1 O1 C12 C13 161.5(6) . . . . ?
Al1 N2 C11 C12 16.6(8) . . . . ?
Al1 N2 C11 C16 -157.2(7) . . . . ?
Al1 N2 C2 C3 -159.1(5) . . . . ?
Al1 N2 C2 C1 21.2(9) . . . . ?
Al1 N1 C28 C29 86.9(7) . . . . ?
Al1 N1 C28 C33 -88.7(8) . . . . ?
Al1 N1 C18 C19 17.9(9) . . . . ?
Al1 N1 C18 C23 -160.6(5) . . . . ?
P3 C60 C61 C62 -178.7(7) . . . . ?
P3 C60 C65 C64 179.4(8) . . . . ?
P3 C48 C49 C50 -175.1(7) . . . . ?
P18 C324 C325 C326 -179.1(7) . . . . ?
P18 C324 C329 C328 -178.8(10) . . . . ?
P18 C330 C335 C334 175.0(7) . . . . ?
P18 C330 C331 C332 -175.2(7) . . . . ?
P19 C342 C343 C344 -178.2(6) . . . . ?
P19 C342 C347 C346 178.0(6) . . . . ?
P19 C336 C337 C338 178.1(7) . . . . ?
P8 C150 C155 C154 174.2(7) . . . . ?
P8 C150 C151 C152 -175.6(7) . . . . ?
P8 C144 C149 C148 178.4(7) . . . . ?
P8 C144 C145 C146 -180.0(8) . . . . ?
Al2 P6 C96 C91 1.0(5) . . . . ?
Al2 P6 C96 C95 178.8(6) . . . . ?
Al2 P6 C109 C108 16.7(6) . . . . ?
Al2 P6 C109 C110 -159.6(6) . . . . ?
Al2 P6 C125 C130 105.8(8) . . . . ?
Al2 P6 C125 C126 -68.3(11) . . . . ?
Al2 O3 C106 C105 -162.2(7) . . . . ?
Al2 O3 C106 C101 17.9(7) . . . . ?
Al2 N3 C91 C96 -19.4(10) . . . . ?
Al2 N3 C91 C92 158.2(6) . . . . ?
Al2 N3 C101 C106 -16.1(8) . . . . ?
Al2 N3 C101 C102 157.2(7) . . . . ?
Al2 N4 C108 C109 -16.8(9) . . . . ?
Al2 N4 C108 C113 161.6(6) . . . . ?
Al2 N4 C118 C123 -90.1(8) . . . . ?
Al2 N4 C118 C119 87.9(8) . . . . ?
Al3 P11 C182 C181 2.1(6) . . . . ?
Al3 P11 C182 C183 -179.9(6) . . . . ?
Al3 P11 C199 C198 16.2(6) . . . . ?
Al3 P11 C199 C200 -160.8(6) . . . . ?
Al3 P11 C215 C216 -71.8(10) . . . . ?
Al3 P11 C215 C220 100.4(9) . . . . ?
Al3 O5 C192 C193 -161.8(6) . . . . ?
Al3 O5 C192 C191 16.6(7) . . . . ?
Al3 N5 C181 C186 158.8(6) . . . . ?
Al3 N5 C181 C182 -16.1(10) . . . . ?
Al3 N5 C191 C192 -18.6(8) . . . . ?
Al3 N5 C191 C196 157.7(7) . . . . ?
Al3 N6 C198 C203 160.8(6) . . . . ?
Al3 N6 C198 C199 -17.5(9) . . . . ?
Al3 N6 C208 C213 -87.7(8) . . . . ?
Al3 N6 C208 C209 87.5(8) . . . . ?
Al4 P16 C289 C290 160.2(6) . . . . ?
Al4 P16 C289 C288 -18.1(6) . . . . ?
Al4 P16 C305 C310 65.0(11) . . . . ?
Al4 P16 C305 C306 -109.4(9) . . . . ?
Al4 P16 C272 C271 -0.1(6) . . . . ?
Al4 P16 C272 C273 177.9(6) . . . . ?
Al4 O7 C282 C281 -16.8(7) . . . . ?
Al4 O7 C282 C283 159.0(6) . . . . ?
Al4 N7 C281 C282 19.6(7) . . . . ?
Al4 N7 C281 C286 -158.4(6) . . . . ?
Al4 N7 C271 C276 -159.4(6) . . . . ?
Al4 N7 C271 C272 20.4(10) . . . . ?
Al4 N8 C288 C289 16.8(10) . . . . ?
Al4 N8 C288 C293 -161.2(6) . . . . ?
Al4 N8 C298 C299 91.4(8) . . . . ?
Al4 N8 C298 C303 -86.7(8) . . . . ?
P10 C175 C176 C177 -176.4(8) . . . . ?
P10 C175 C180 C179 174.4(8) . . . . ?
P10 C169 C174 C173 -176.7(7) . . . . ?
P10 C169 C170 C171 179.4(9) . . . . ?
O7 Al4 N7 C281 -22.7(5) . . . . ?
O7 Al4 N7 C271 158.9(6) . . . . ?
O7 Al4 N8 C288 144.2(5) . . . . ?
O7 Al4 N8 C298 -24.3(6) . . . . ?
O7 C282 C281 N7 -1.8(8) . . . . ?
O7 C282 C281 C286 176.5(6) . . . . ?
O7 C282 C283 C284 -178.5(7) . . . . ?
O5 Al3 N5 C181 -161.0(6) . . . . ?
O5 Al3 N5 C191 21.8(5) . . . . ?
O5 Al3 N6 C198 -145.0(5) . . . . ?
O5 Al3 N6 C208 23.6(6) . . . . ?
O5 C192 C193 C194 178.0(7) . . . . ?
O5 C192 C191 N5 1.0(9) . . . . ?
O5 C192 C191 C196 -175.8(6) . . . . ?
O3 Al2 N4 C108 -145.1(5) . . . . ?
O3 Al2 N4 C118 23.7(6) . . . . ?
O3 C106 C105 C104 177.7(7) . . . . ?
O3 C106 C101 N3 -1.2(9) . . . . ?
O3 C106 C101 C102 -175.5(6) . . . . ?
O8 C299 C300 C301 178.9(7) . . . . ?
O1 Al1 N2 C11 -20.7(5) . . . . ?
O1 Al1 N2 C2 158.7(6) . . . . ?
O1 Al1 N1 C28 -22.9(6) . . . . ?
O1 Al1 N1 C18 145.6(5) . . . . ?
O1 C12 C11 N2 0.8(9) . . . . ?
O1 C12 C11 C16 175.3(7) . . . . ?
O1 C12 C13 C14 -178.7(7) . . . . ?
O6 C213 C208 N6 -5.8(10) . . . . ?
O6 C213 C208 C209 179.0(7) . . . . ?
O2 C29 C30 C31 179.6(7) . . . . ?
O4 C123 C122 C121 179.3(7) . . . . ?
O4 C123 C118 N4 -3.0(10) . . . . ?
O4 C123 C118 C119 179.0(6) . . . . ?
N2 Al1 N1 C28 -110.9(6) . . . . ?
N2 Al1 N1 C18 57.6(6) . . . . ?
N2 C11 C16 C15 176.6(7) . . . . ?
N2 C2 C1 P1 -11.5(9) . . . . ?
N2 C2 C1 C6 169.4(6) . . . . ?
N3 Al2 N4 C108 -57.7(6) . . . . ?
N3 Al2 N4 C118 111.1(6) . . . . ?
N3 C91 C96 P6 9.0(9) . . . . ?
N3 C91 C96 C95 -168.8(7) . . . . ?
N3 C91 C92 C93 170.7(7) . . . . ?
N1 Al1 N2 C11 81.3(5) . . . . ?
N1 Al1 N2 C2 -99.3(6) . . . . ?
N1 C28 C29 O2 4.8(10) . . . . ?
N1 C28 C29 C30 -174.7(7) . . . . ?
N1 C28 C33 C32 174.8(7) . . . . ?
N1 C18 C19 P1 4.6(9) . . . . ?
N1 C18 C19 C20 -170.3(6) . . . . ?
N1 C18 C23 C22 172.3(7) . . . . ?
N5 Al3 N6 C198 -58.3(6) . . . . ?
N5 Al3 N6 C208 110.3(6) . . . . ?
N5 C181 C186 C185 175.9(7) . . . . ?
N5 C181 C182 P11 6.2(10) . . . . ?
N5 C181 C182 C183 -171.9(7) . . . . ?
N6 Al3 N5 C181 98.3(7) . . . . ?
N6 Al3 N5 C191 -78.9(5) . . . . ?
N6 C198 C203 C202 -172.6(7) . . . . ?
N6 C198 C199 P11 -5.1(10) . . . . ?
N6 C198 C199 C200 171.9(6) . . . . ?
N6 C208 C209 C210 -175.9(8) . . . . ?
N4 C108 C109 P6 -6.0(10) . . . . ?
N4 C108 C109 C110 170.2(6) . . . . ?
N4 C108 C113 C112 -172.7(7) . . . . ?
N7 Al4 N8 C288 57.1(6) . . . . ?
N7 Al4 N8 C298 -111.4(6) . . . . ?
N7 C281 C286 C285 -180.0(7) . . . . ?
C41 P2 C47 P3 -168.7(4) . . . . ?
C41 P2 C54 C55 32.6(8) . . . . ?
C41 P2 C54 C59 -154.5(6) . . . . ?
C41 C46 C45 C44 -1.4(12) . . . . ?
C41 C42 C43 C44 -0.8(13) . . . . ?
C132 C133 C134 C135 -1.5(16) . . . . ?
N8 Al4 N7 C281 78.5(5) . . . . ?
N8 Al4 N7 C271 -100.0(6) . . . . ?
N8 C288 C289 P16 7.3(11) . . . . ?
N8 C288 C289 C290 -170.9(7) . . . . ?
N8 C288 C293 C292 173.4(7) . . . . ?
N8 C298 C299 O8 2.9(10) . . . . ?
N8 C298 C299 C300 -175.6(6) . . . . ?
N8 C298 C303 C302 176.6(7) . . . . ?
C93 C94 C97 C99 -124.0(9) . . . . ?
C93 C94 C97 C100 118.7(9) . . . . ?
C93 C94 C97 C98 1.9(13) . . . . ?
C91 N3 C101 C106 164.8(7) . . . . ?
C91 N3 C101 C102 -21.8(12) . . . . ?
C123 C122 C121 C120 0.1(12) . . . . ?
C28 N1 C18 C19 -173.2(6) . . . . ?
C28 N1 C18 C23 8.3(10) . . . . ?
C28 C29 C30 C31 -0.9(11) . . . . ?
C28 C33 C32 C31 1.0(12) . . . . ?
C137 P7 C143 P8 166.3(4) . . . . ?
C137 P7 C131 C132 154.7(6) . . . . ?
C137 P7 C131 C136 -29.6(8) . . . . ?
C137 C138 C139 C140 -0.5(13) . . . . ?
C137 C142 C141 C140 0.4(14) . . . . ?
C95 C94 C97 C99 56.1(10) . . . . ?
C95 C94 C97 C100 -61.2(10) . . . . ?
C95 C94 C97 C98 -178.0(9) . . . . ?
C181 N5 C191 C192 164.1(7) . . . . ?
C181 N5 C191 C196 -19.7(12) . . . . ?
C181 C186 C185 C184 -2.0(12) . . . . ?
C181 C182 C183 C184 -6.4(11) . . . . ?
C324 P18 C323 P17 129.7(4) . . . . ?
C324 P18 C330 C335 -96.0(6) . . . . ?
C324 P18 C330 C331 82.2(8) . . . . ?
C324 C325 C326 C327 -1.8(15) . . . . ?
C324 C329 C328 C327 -2.3(19) . . . . ?
C186 C181 C182 P11 -169.1(6) . . . . ?
C186 C181 C182 C183 12.8(10) . . . . ?
C186 C185 C184 C183 8.8(11) . . . . ?
C186 C185 C184 C187 -170.8(8) . . . . ?
C6 C5 C4 C3 -5.8(11) . . . . ?
C6 C5 C7 C10 72.1(9) . . . . ?
C6 C5 C7 C8 -47.1(10) . . . . ?
C6 C5 C7 C9 -169.0(9) . . . . ?
C5 C6 C1 P1 -175.3(5) . . . . ?
C5 C6 C1 C2 3.7(11) . . . . ?
C5 C4 C3 C2 -1.2(11) . . . . ?
C4 C5 C7 C10 -108.8(9) . . . . ?
C4 C5 C7 C8 132.0(9) . . . . ?
C4 C5 C7 C9 10.1(12) . . . . ?
C4 C3 C2 N2 -170.5(7) . . . . ?
C4 C3 C2 C1 9.1(10) . . . . ?
C290 C291 C292 C293 4.1(12) . . . . ?
C290 C291 C294 C295 -56.6(15) . . . . ?
C290 C291 C294 C297 174.9(11) . . . . ?
C290 C291 C294 C296 51.0(13) . . . . ?
C198 N6 C208 C213 80.9(9) . . . . ?
C198 N6 C208 C209 -104.0(8) . . . . ?
C198 C203 C202 C201 -0.7(12) . . . . ?
C29 C28 C33 C32 -1.0(11) . . . . ?
C29 C30 C31 C32 0.9(12) . . . . ?
C18 N1 C28 C29 -81.5(9) . . . . ?
C18 N1 C28 C33 102.8(8) . . . . ?
C18 C19 C20 C21 -6.1(11) . . . . ?
C18 C23 C22 C21 1.9(11) . . . . ?
C40 C35 C36 C37 -2.2(11) . . . . ?
C40 C39 C38 C37 -4.9(12) . . . . ?
C94 C93 C92 C91 1.4(11) . . . . ?
C94 C95 C96 P6 177.1(6) . . . . ?
C94 C95 C96 C91 -5.2(11) . . . . ?
C212 C213 C208 N6 175.5(7) . . . . ?
C212 C213 C208 C209 0.3(11) . . . . ?
C192 C193 C194 C195 -1.1(12) . . . . ?
C193 C192 C191 N5 179.4(7) . . . . ?
C193 C192 C191 C196 2.6(12) . . . . ?
C193 C194 C195 C196 -0.3(13) . . . . ?
C200 C201 C204 C205 57.4(11) . . . . ?
C200 C201 C204 C206 177.5(8) . . . . ?
C200 C201 C204 C207 -61.5(11) . . . . ?
C227 P12 C233 P13 63.0(5) . . . . ?
C227 P12 C221 C226 -20.0(8) . . . . ?
C227 P12 C221 C222 164.2(6) . . . . ?
C227 C232 C231 C230 2.5(12) . . . . ?
C227 C228 C229 C230 -0.3(12) . . . . ?
C108 N4 C118 C123 78.7(9) . . . . ?
C108 N4 C118 C119 -103.3(8) . . . . ?
C108 C109 C110 C111 5.5(11) . . . . ?
C108 C113 C112 C111 0.0(13) . . . . ?
C79 P5 C78 P4 -95.3(5) . . . . ?
C79 P5 C85 C90 -80.2(8) . . . . ?
C79 P5 C85 C86 96.0(7) . . . . ?
C79 C84 C83 C82 2.9(15) . . . . ?
C79 C80 C81 C82 0.9(15) . . . . ?
C288 N8 C298 C299 -76.8(9) . . . . ?
C288 N8 C298 C303 105.2(8) . . . . ?
C288 C293 C292 C291 -1.0(12) . . . . ?
C12 C11 C16 C15 2.7(11) . . . . ?
C289 P16 C305 C310 -34.8(7) . . . . ?
C289 P16 C305 C306 150.9(7) . . . . ?
C289 P16 C272 C271 82.5(6) . . . . ?
C289 P16 C272 C273 -99.6(7) . . . . ?
C289 C290 C291 C292 -1.5(12) . . . . ?
C289 C290 C291 C294 177.3(9) . . . . ?
C289 C288 C293 C292 -4.7(11) . . . . ?
C11 N2 C2 C3 20.2(10) . . . . ?
C11 N2 C2 C1 -159.4(6) . . . . ?
C11 C12 C13 C14 0.5(13) . . . . ?
C11 C16 C15 C14 1.9(13) . . . . ?
C234 P13 C240 C245 -103.3(8) . . . . ?
C234 P13 C240 C241 77.1(7) . . . . ?
C234 P13 C233 P12 -163.5(5) . . . . ?
C234 C239 C238 C237 3.4(14) . . . . ?
C234 C235 C236 C237 1.2(15) . . . . ?
C77 C72 C73 C74 0.3(11) . . . . ?
C282 C281 C286 C285 2.0(11) . . . . ?
C282 C283 C284 C285 3.0(12) . . . . ?
C106 C105 C104 C103 -1.3(13) . . . . ?
C182 P11 C199 C198 106.9(6) . . . . ?
C182 P11 C199 C200 -70.2(6) . . . . ?
C182 P11 C215 C216 135.9(6) . . . . ?
C182 P11 C215 C220 -52.0(6) . . . . ?
C182 C181 C186 C185 -9.1(12) . . . . ?
C182 C183 C184 C185 -4.6(11) . . . . ?
C182 C183 C184 C187 175.1(7) . . . . ?
C342 P19 C348 P20 -62.4(6) . . . . ?
C342 P19 C336 C341 -163.5(6) . . . . ?
C342 P19 C336 C337 21.1(8) . . . . ?
C342 C343 C344 C345 0.7(12) . . . . ?
C342 C347 C346 C345 0.2(13) . . . . ?
C19 P1 C35 C40 150.7(6) . . . . ?
C19 P1 C35 C36 -32.6(7) . . . . ?
C19 P1 C1 C6 -96.9(6) . . . . ?
C19 P1 C1 C2 84.1(6) . . . . ?
C19 C18 C23 C22 -6.3(10) . . . . ?
C122 C123 C118 N4 175.3(7) . . . . ?
C122 C123 C118 C119 -2.8(11) . . . . ?
C122 C121 C120 C119 0.3(12) . . . . ?
C46 C41 C42 C43 -0.2(11) . . . . ?
C46 C45 C44 C43 0.4(13) . . . . ?
C217 C216 C215 P11 174.7(6) . . . . ?
C217 C216 C215 C220 2.6(10) . . . . ?
C217 C218 C219 C220 -2.1(13) . . . . ?
C259 P15 C265 C270 95.1(7) . . . . ?
C259 P15 C265 C266 -83.2(8) . . . . ?
C259 P15 C258 P14 -128.0(4) . . . . ?
C259 C260 C261 C262 1.6(16) . . . . ?
C259 C264 C263 C262 -1.0(19) . . . . ?
C203 C198 C199 P11 176.5(5) . . . . ?
C203 C198 C199 C200 -6.5(10) . . . . ?
C203 C202 C201 C200 -3.5(11) . . . . ?
C203 C202 C201 C204 176.6(7) . . . . ?
C213 C212 C211 C210 -0.4(12) . . . . ?
C213 C208 C209 C210 -0.4(12) . . . . ?
C33 C28 C29 O2 -179.5(6) . . . . ?
C33 C28 C29 C30 1.0(10) . . . . ?
C325 C324 C329 C328 -0.2(17) . . . . ?
C323 P17 C311 C312 -71.4(9) . . . . ?
C323 P17 C311 C316 100.1(8) . . . . ?
C323 P17 C317 C322 149.4(6) . . . . ?
C323 P17 C317 C318 -40.9(7) . . . . ?
C323 P18 C324 C325 -117.7(8) . . . . ?
C323 P18 C324 C329 60.9(10) . . . . ?
C323 P18 C330 C335 161.2(6) . . . . ?
C323 P18 C330 C331 -20.6(9) . . . . ?
C239 C234 C235 C236 0.5(14) . . . . ?
C239 C238 C237 C236 -1.7(14) . . . . ?
C162 P9 C168 P10 66.7(6) . . . . ?
C162 P9 C156 C157 -25.3(8) . . . . ?
C162 P9 C156 C161 159.8(7) . . . . ?
C162 C167 C166 C165 0.0(12) . . . . ?
C78 P4 C72 C77 -22.5(7) . . . . ?
C78 P4 C72 C73 161.5(6) . . . . ?
C78 P4 C66 C67 90.7(7) . . . . ?
C78 P4 C66 C71 -84.5(8) . . . . ?
C78 P5 C79 C84 178.9(6) . . . . ?
C78 P5 C79 C80 -0.1(9) . . . . ?
C78 P5 C85 C90 24.4(9) . . . . ?
C78 P5 C85 C86 -159.4(7) . . . . ?
C35 P1 C19 C18 146.4(6) . . . . ?
C35 P1 C19 C20 -38.5(6) . . . . ?
C35 P1 C1 C6 8.6(7) . . . . ?
C35 P1 C1 C2 -170.4(5) . . . . ?
C35 C40 C39 C38 1.8(11) . . . . ?
C35 C36 C37 C38 -0.9(11) . . . . ?
C305 P16 C289 C290 -39.8(6) . . . . ?
C305 P16 C289 C288 141.9(7) . . . . ?
C305 P16 C272 C271 -173.0(6) . . . . ?
C305 P16 C272 C273 5.0(7) . . . . ?
C305 C310 C309 C308 0.9(15) . . . . ?
C305 C306 C307 C308 0.0(15) . . . . ?
C167 C162 C163 C164 -0.4(11) . . . . ?
C167 C166 C165 C164 -0.5(13) . . . . ?
C47 P2 C41 C46 -34.2(7) . . . . ?
C47 P2 C41 C42 155.0(6) . . . . ?
C47 P2 C54 C55 -70.1(8) . . . . ?
C47 P2 C54 C59 102.8(7) . . . . ?
C47 P3 C60 C61 -119.1(7) . . . . ?
C47 P3 C60 C65 61.9(9) . . . . ?
C47 P3 C48 C53 164.0(6) . . . . ?
C47 P3 C48 C49 -21.1(8) . . . . ?
C199 P11 C182 C181 -81.1(6) . . . . ?
C199 P11 C182 C183 96.9(6) . . . . ?
C199 P11 C215 C216 33.8(6) . . . . ?
C199 P11 C215 C220 -154.1(5) . . . . ?
C199 C198 C203 C202 5.7(11) . . . . ?
C199 C200 C201 C202 2.6(12) . . . . ?
C199 C200 C201 C204 -177.5(7) . . . . ?
C252 P14 C246 C247 151.7(7) . . . . ?
C252 P14 C246 C251 -30.3(8) . . . . ?
C252 P14 C258 P15 166.3(4) . . . . ?
C252 C253 C254 C255 0.9(13) . . . . ?
C252 C257 C256 C255 -1.4(12) . . . . ?
C281 N7 C271 C276 22.3(11) . . . . ?
C281 N7 C271 C272 -157.9(7) . . . . ?
C281 C282 C283 C284 -3.3(12) . . . . ?
C179 C178 C177 C176 -2.1(16) . . . . ?
C70 C71 C66 P4 174.6(7) . . . . ?
C70 C71 C66 C67 -0.5(12) . . . . ?
C70 C69 C68 C67 0.9(14) . . . . ?
C55 C56 C57 C58 -0.5(15) . . . . ?
C96 P6 C109 C108 107.9(6) . . . . ?
C96 P6 C109 C110 -68.4(6) . . . . ?
C96 P6 C125 C130 -49.8(7) . . . . ?
C96 P6 C125 C126 136.1(6) . . . . ?
C96 C91 C92 C93 -11.6(10) . . . . ?
C96 C95 C94 C93 -5.1(11) . . . . ?
C96 C95 C94 C97 174.8(7) . . . . ?
C92 C93 C94 C95 7.0(11) . . . . ?
C92 C93 C94 C97 -172.9(7) . . . . ?
C92 C91 C96 P6 -168.8(5) . . . . ?
C92 C91 C96 C95 13.4(10) . . . . ?
C130 C125 C126 C127 4.3(12) . . . . ?
C130 C129 C128 C127 2.2(16) . . . . ?
C240 P13 C234 C239 -97.6(7) . . . . ?
C240 P13 C234 C235 80.3(8) . . . . ?
C240 P13 C233 P12 97.3(5) . . . . ?
C240 C245 C244 C243 -3.0(15) . . . . ?
C240 C241 C242 C243 -3.2(15) . . . . ?
C109 P6 C96 C91 -83.0(6) . . . . ?
C109 P6 C96 C95 94.8(6) . . . . ?
C109 P6 C125 C130 -151.7(6) . . . . ?
C109 P6 C125 C126 34.3(7) . . . . ?
C109 C108 C113 C112 5.9(11) . . . . ?
C109 C110 C111 C114 -179.1(8) . . . . ?
C109 C110 C111 C112 0.4(11) . . . . ?
C283 C282 C281 N7 -177.5(7) . . . . ?
C283 C282 C281 C286 0.8(11) . . . . ?
C355 P20 C349 C350 99.4(7) . . . . ?
C355 P20 C349 C354 -76.9(8) . . . . ?
C355 P20 C348 P19 -98.1(5) . . . . ?
C355 C360 C359 C358 3.9(17) . . . . ?
C355 C356 C357 C358 2.7(15) . . . . ?
C293 C288 C289 P16 -174.6(5) . . . . ?
C293 C288 C289 C290 7.2(11) . . . . ?
C298 N8 C288 C289 -174.6(7) . . . . ?
C298 N8 C288 C293 7.4(11) . . . . ?
C298 C299 C300 C301 -2.8(11) . . . . ?
C105 C106 C101 N3 178.9(8) . . . . ?
C105 C106 C101 C102 4.6(11) . . . . ?
C105 C104 C103 C102 2.5(13) . . . . ?
C3 C2 C1 P1 168.8(5) . . . . ?
C3 C2 C1 C6 -10.2(10) . . . . ?
C299 C298 C303 C302 -1.5(12) . . . . ?
C299 C300 C301 C302 2.0(12) . . . . ?
C118 N4 C108 C109 173.9(7) . . . . ?
C118 N4 C108 C113 -7.6(10) . . . . ?
C118 C123 C122 C121 1.2(11) . . . . ?
C118 C119 C120 C121 -1.9(12) . . . . ?
C216 C217 C218 C219 1.4(13) . . . . ?
C216 C215 C220 C219 -3.3(10) . . . . ?
C85 P5 C79 C84 -78.0(7) . . . . ?
C85 P5 C79 C80 103.0(8) . . . . ?
C85 P5 C78 P4 164.5(5) . . . . ?
C85 C90 C89 C88 -1.9(15) . . . . ?
C59 C58 C57 C56 0.9(14) . . . . ?
C343 C342 C347 C346 1.7(11) . . . . ?
C343 C344 C345 C346 1.2(13) . . . . ?
C322 C317 C318 C319 1.4(11) . . . . ?
C322 C321 C320 C319 0.2(14) . . . . ?
C183 C184 C187 C190 -65.5(10) . . . . ?
C183 C184 C187 C188 54.5(10) . . . . ?
C183 C184 C187 C189 176.9(8) . . . . ?
C178 C179 C180 C175 1.0(15) . . . . ?
C178 C177 C176 C175 3.6(17) . . . . ?
C185 C184 C187 C190 114.1(9) . . . . ?
C185 C184 C187 C188 -125.9(9) . . . . ?
C185 C184 C187 C189 -3.4(11) . . . . ?
C150 P8 C144 C149 -132.5(7) . . . . ?
C150 P8 C144 C145 45.3(9) . . . . ?
C150 P8 C143 P7 128.5(4) . . . . ?
C150 C155 C154 C153 1.5(14) . . . . ?
C150 C151 C152 C153 0.4(13) . . . . ?
C72 P4 C78 P5 -64.2(5) . . . . ?
C72 P4 C66 C67 -163.7(6) . . . . ?
C72 P4 C66 C71 21.1(8) . . . . ?
C72 C77 C76 C75 -0.5(13) . . . . ?
C125 P6 C96 C91 173.3(5) . . . . ?
C125 P6 C96 C95 -8.9(7) . . . . ?
C125 P6 C109 C108 -144.8(6) . . . . ?
C125 P6 C109 C110 38.9(6) . . . . ?
C125 C130 C129 C128 0.3(15) . . . . ?
C125 C126 C127 C128 -1.9(14) . . . . ?
C39 C40 C35 P1 178.6(6) . . . . ?
C39 C40 C35 C36 1.8(11) . . . . ?
C2 N2 C11 C12 -162.8(7) . . . . ?
C2 N2 C11 C16 23.3(11) . . . . ?
C208 N6 C198 C203 -8.3(10) . . . . ?
C208 N6 C198 C199 173.4(6) . . . . ?
C208 C209 C210 C211 0.1(14) . . . . ?
C7 C5 C4 C3 175.1(7) . . . . ?
C30 C31 C32 C33 -0.9(13) . . . . ?
C218 C217 C216 C215 -1.7(12) . . . . ?
C218 C219 C220 C215 3.1(13) . . . . ?
C349 P20 C355 C360 -75.9(7) . . . . ?
C349 P20 C355 C356 104.9(8) . . . . ?
C349 P20 C348 P19 162.1(5) . . . . ?
C349 C350 C351 C352 -3.0(15) . . . . ?
C349 C354 C353 C352 -0.6(16) . . . . ?
C232 C227 C228 C229 1.8(10) . . . . ?
C232 C231 C230 C229 -0.9(13) . . . . ?
C13 C12 C11 N2 -178.5(7) . . . . ?
C13 C12 C11 C16 -4.0(12) . . . . ?
C13 C14 C15 C16 -5.5(14) . . . . ?
C101 N3 C91 C96 159.5(7) . . . . ?
C101 N3 C91 C92 -22.8(11) . . . . ?
C101 C106 C105 C104 -2.4(13) . . . . ?
C101 C102 C103 C104 0.0(13) . . . . ?
C311 P17 C323 P18 -61.1(5) . . . . ?
C311 P17 C317 C322 48.0(7) . . . . ?
C311 P17 C317 C318 -142.4(7) . . . . ?
C311 C312 C313 C314 2.0(15) . . . . ?
C23 C18 C19 P1 -176.9(5) . . . . ?
C23 C18 C19 C20 8.2(10) . . . . ?
C71 C70 C69 C68 -2.4(14) . . . . ?
C166 C165 C164 C163 0.5(14) . . . . ?
C42 C41 C46 C45 1.3(11) . . . . ?
C42 C43 C44 C45 0.7(14) . . . . ?
C113 C108 C109 P6 175.4(5) . . . . ?
C113 C108 C109 C110 -8.3(10) . . . . ?
C113 C112 C111 C114 176.3(8) . . . . ?
C113 C112 C111 C110 -3.3(12) . . . . ?
C310 C305 C306 C307 0.6(13) . . . . ?
C310 C309 C308 C307 -0.3(18) . . . . ?
C286 C285 C284 C283 -0.4(14) . . . . ?
C54 P2 C41 C46 -135.0(6) . . . . ?
C54 P2 C41 C42 54.2(6) . . . . ?
C54 P2 C47 P3 -62.8(5) . . . . ?
C54 C55 C56 C57 -1.1(14) . . . . ?
C54 C59 C58 C57 0.3(13) . . . . ?
C75 C74 C73 C72 -0.4(13) . . . . ?
C175 P10 C168 P9 -164.0(5) . . . . ?
C175 P10 C169 C174 -106.1(9) . . . . ?
C175 P10 C169 C170 73.4(8) . . . . ?
C202 C201 C204 C205 -122.7(9) . . . . ?
C202 C201 C204 C206 -2.6(12) . . . . ?
C202 C201 C204 C207 118.3(10) . . . . ?
C233 P12 C227 C232 -161.4(6) . . . . ?
C233 P12 C227 C228 21.2(7) . . . . ?
C233 P12 C221 C226 85.1(8) . . . . ?
C233 P12 C221 C222 -90.6(7) . . . . ?
C233 P13 C234 C239 157.1(7) . . . . ?
C233 P13 C234 C235 -25.0(9) . . . . ?
C233 P13 C240 C245 -1.3(9) . . . . ?
C233 P13 C240 C241 179.1(6) . . . . ?
C235 C234 C239 C238 -2.8(13) . . . . ?
C165 C164 C163 C162 -0.1(13) . . . . ?
C155 C150 C151 C152 0.5(12) . . . . ?
C155 C154 C153 C152 -0.5(15) . . . . ?
C15 C14 C13 C12 4.2(13) . . . . ?
C76 C77 C72 P4 -175.7(6) . . . . ?
C76 C77 C72 C73 0.2(11) . . . . ?
C76 C75 C74 C73 0.1(13) . . . . ?
C253 C252 C257 C256 2.3(12) . . . . ?
C136 C135 C134 C133 -0.2(18) . . . . ?
C22 C21 C24 C26 4.1(11) . . . . ?
C22 C21 C24 C27 123.6(8) . . . . ?
C22 C21 C24 C25 -117.0(9) . . . . ?
C22 C21 C20 C19 1.2(10) . . . . ?
C1 P1 C19 C18 -106.8(6) . . . . ?
C1 P1 C19 C20 68.4(6) . . . . ?
C1 P1 C35 C40 48.6(6) . . . . ?
C1 P1 C35 C36 -134.7(6) . . . . ?
C1 C6 C5 C4 4.6(10) . . . . ?
C1 C6 C5 C7 -176.2(7) . . . . ?
C36 C37 C38 C39 4.5(12) . . . . ?
C291 C290 C289 P16 177.3(6) . . . . ?
C291 C290 C289 C288 -4.3(12) . . . . ?
C228 C227 C232 C231 -2.9(11) . . . . ?
C228 C229 C230 C231 -0.1(13) . . . . ?
C272 P16 C289 C290 68.8(6) . . . . ?
C272 P16 C289 C288 -109.5(7) . . . . ?
C272 P16 C305 C310 -136.0(6) . . . . ?
C272 P16 C305 C306 49.6(7) . . . . ?
C60 P3 C47 P2 127.4(4) . . . . ?
C60 P3 C48 C53 -93.7(6) . . . . ?
C60 P3 C48 C49 81.2(8) . . . . ?
C271 N7 C281 C282 -161.8(6) . . . . ?
C271 N7 C281 C286 20.2(11) . . . . ?
C271 C276 C275 C274 2.7(12) . . . . ?
C271 C272 C273 C274 1.8(12) . . . . ?
C315 C314 C313 C312 -3.3(14) . . . . ?
C265 P15 C259 C260 -137.6(8) . . . . ?
C265 P15 C259 C264 43.0(9) . . . . ?
C265 P15 C258 P14 130.7(4) . . . . ?
C265 C270 C269 C268 0.0(14) . . . . ?
C265 C266 C267 C268 0.5(15) . . . . ?
C201 C200 C199 P11 179.7(6) . . . . ?
C201 C200 C199 C198 2.4(11) . . . . ?
C58 C59 C54 P2 -175.0(7) . . . . ?
C58 C59 C54 C55 -1.9(12) . . . . ?
C292 C291 C294 C295 122.2(12) . . . . ?
C292 C291 C294 C297 -6.4(18) . . . . ?
C292 C291 C294 C296 -130.3(10) . . . . ?
C74 C75 C76 C77 0.4(13) . . . . ?
C107 O3 C106 C105 9.7(11) . . . . ?
C107 O3 C106 C101 -170.2(7) . . . . ?
C144 P8 C150 C155 -79.3(7) . . . . ?
C144 P8 C150 C151 96.4(7) . . . . ?
C144 P8 C143 P7 -130.0(4) . . . . ?
C144 C149 C148 C147 1.4(13) . . . . ?
C87 C88 C89 C90 1.9(15) . . . . ?
C317 P17 C323 P18 -166.7(4) . . . . ?
C317 P17 C311 C312 31.3(9) . . . . ?
C317 P17 C311 C316 -157.3(8) . . . . ?
C317 C322 C321 C320 -0.9(13) . . . . ?
C317 C318 C319 C320 -2.1(13) . . . . ?
C341 C340 C339 C338 -1.7(16) . . . . ?
C341 C336 C337 C338 2.6(13) . . . . ?
C149 C144 C145 C146 -2.2(15) . . . . ?
C149 C148 C147 C146 -1.9(15) . . . . ?
C138 C137 C142 C141 3.0(12) . . . . ?
C138 C139 C140 C141 3.9(14) . . . . ?
C172 C173 C174 C169 -3.5(15) . . . . ?
C66 P4 C78 P5 39.0(6) . . . . ?
C66 P4 C72 C77 -125.3(7) . . . . ?
C66 P4 C72 C73 58.7(6) . . . . ?
C66 C67 C68 C69 0.8(13) . . . . ?
C257 C252 C253 C254 -2.0(12) . . . . ?
C135 C136 C131 P7 -173.6(8) . . . . ?
C135 C136 C131 C132 2.1(14) . . . . ?
C246 P14 C252 C253 -47.9(7) . . . . ?
C246 P14 C252 C257 140.4(6) . . . . ?
C246 P14 C258 P15 61.6(5) . . . . ?
C246 C247 C248 C249 1.6(14) . . . . ?
C158 C157 C156 P9 -174.6(7) . . . . ?
C158 C157 C156 C161 0.3(13) . . . . ?
C158 C159 C160 C161 0.4(15) . . . . ?
C303 C298 C299 O8 -179.1(7) . . . . ?
C303 C298 C299 C300 2.5(11) . . . . ?
C303 C302 C301 C300 -1.0(13) . . . . ?
C260 C259 C264 C263 1.3(16) . . . . ?
C260 C261 C262 C263 -1.2(17) . . . . ?
C24 C21 C22 C23 -178.7(7) . . . . ?
C24 C21 C20 C19 -179.2(7) . . . . ?
C191 N5 C181 C186 -24.3(11) . . . . ?
C191 N5 C181 C182 160.8(7) . . . . ?
C191 C192 C193 C194 -0.1(12) . . . . ?
C191 C196 C195 C194 3.0(13) . . . . ?
C270 C265 C266 C267 -2.6(13) . . . . ?
C350 C349 C354 C353 0.4(14) . . . . ?
C340 C341 C336 P19 -179.3(7) . . . . ?
C340 C341 C336 C337 -3.6(13) . . . . ?
C258 P15 C259 C260 115.9(8) . . . . ?
C258 P15 C259 C264 -63.6(9) . . . . ?
C258 P15 C265 C270 -162.8(6) . . . . ?
C258 P15 C265 C266 18.8(9) . . . . ?
C258 P14 C252 C253 -148.1(6) . . . . ?
C258 P14 C252 C257 40.2(7) . . . . ?
C258 P14 C246 C247 -106.0(7) . . . . ?
C258 P14 C246 C251 72.1(8) . . . . ?
C84 C79 C80 C81 0.1(13) . . . . ?
C56 C55 C54 P2 175.0(7) . . . . ?
C56 C55 C54 C59 2.3(13) . . . . ?
C209 C210 C211 C212 0.3(13) . . . . ?
C347 C342 C343 C344 -2.1(11) . . . . ?
C347 C346 C345 C344 -1.6(13) . . . . ?
C348 P20 C355 C360 -177.9(7) . . . . ?
C348 P20 C355 C356 2.9(9) . . . . ?
C348 P20 C349 C350 -156.8(7) . . . . ?
C348 P20 C349 C354 26.9(8) . . . . ?
C348 P19 C342 C343 -20.1(7) . . . . ?
C348 P19 C342 C347 163.8(6) . . . . ?
C348 P19 C336 C341 90.6(7) . . . . ?
C348 P19 C336 C337 -84.9(8) . . . . ?
C215 P11 C182 C181 173.7(6) . . . . ?
C215 P11 C182 C183 -8.3(7) . . . . ?
C215 P11 C199 C198 -145.8(6) . . . . ?
C215 P11 C199 C200 37.1(6) . . . . ?
C314 C315 C316 C311 4.5(15) . . . . ?
C50 C51 C52 C53 1.2(14) . . . . ?
C326 C327 C328 C329 2.7(18) . . . . ?
C173 C172 C171 C170 2.3(17) . . . . ?
C51 C50 C49 C48 1.9(15) . . . . ?
C195 C196 C191 N5 179.8(8) . . . . ?
C195 C196 C191 C192 -3.9(11) . . . . ?
C245 C240 C241 C242 1.3(13) . . . . ?
C20 C21 C22 C23 0.9(11) . . . . ?
C20 C21 C24 C26 -175.4(7) . . . . ?
C20 C21 C24 C27 -56.0(10) . . . . ?
C20 C21 C24 C25 63.4(9) . . . . ?
C90 C85 C86 C87 0.7(13) . . . . ?
C53 C48 C49 C50 -0.3(13) . . . . ?
C223 C222 C221 P12 178.1(7) . . . . ?
C223 C222 C221 C226 2.1(13) . . . . ?
C142 C137 C138 C139 -3.0(12) . . . . ?
C238 C237 C236 C235 -0.6(15) . . . . ?
C330 P18 C324 C325 135.5(8) . . . . ?
C330 P18 C324 C329 -45.9(10) . . . . ?
C330 P18 C323 P17 -128.8(4) . . . . ?
C330 C335 C334 C333 1.6(15) . . . . ?
C275 C276 C271 N7 -173.8(7) . . . . ?
C275 C276 C271 C272 6.4(11) . . . . ?
C275 C274 C273 C272 7.0(12) . . . . ?
C275 C274 C277 C279 -112.0(11) . . . . ?
C275 C274 C277 C278 128.4(11) . . . . ?
C275 C274 C277 C280 -1.7(15) . . . . ?
C34 O2 C29 C28 -179.5(7) . . . . ?
C34 O2 C29 C30 -0.1(11) . . . . ?
C126 C127 C128 C129 -1.4(16) . . . . ?
C151 C150 C155 C154 -1.4(12) . . . . ?
C151 C152 C153 C154 -0.5(13) . . . . ?
C52 C53 C48 P3 174.6(6) . . . . ?
C52 C53 C48 C49 -0.7(12) . . . . ?
C176 C175 C180 C179 0.6(15) . . . . ?
C139 C140 C141 C142 -3.8(15) . . . . ?
C62 C63 C64 C65 -2.4(17) . . . . ?
C17 O1 C12 C11 172.6(7) . . . . ?
C17 O1 C12 C13 -8.1(11) . . . . ?
C333 C332 C331 C330 -0.6(15) . . . . ?
C247 C246 C251 C250 2.5(14) . . . . ?
C247 C248 C249 C250 -1.3(15) . . . . ?
C88 C87 C86 C85 -0.6(14) . . . . ?
C180 C179 C178 C177 -0.2(15) . . . . ?
C180 C175 C176 C177 -2.8(16) . . . . ?
C304 O8 C299 C298 -178.1(7) . . . . ?
C304 O8 C299 C300 0.3(10) . . . . ?
C241 C240 C245 C244 1.8(13) . . . . ?
C48 P3 C47 P2 -130.1(4) . . . . ?
C48 P3 C60 C61 134.2(7) . . . . ?
C48 P3 C60 C65 -44.9(9) . . . . ?
C48 C53 C52 C51 0.2(13) . . . . ?
C49 C50 C51 C52 -2.3(15) . . . . ?
C80 C79 C84 C83 -2.0(14) . . . . ?
C264 C259 C260 C261 -1.6(14) . . . . ?
C360 C355 C356 C357 -1.0(14) . . . . ?
C360 C359 C358 C357 -2.2(17) . . . . ?
C329 C324 C325 C326 2.2(15) . . . . ?
C81 C82 C83 C84 -1.8(15) . . . . ?
C301 C302 C303 C298 0.8(13) . . . . ?
C284 C285 C286 C281 -2.2(13) . . . . ?
C356 C355 C360 C359 -2.2(14) . . . . ?
C157 C158 C159 C160 1.8(15) . . . . ?
C321 C322 C317 P17 170.2(7) . . . . ?
C321 C322 C317 C318 0.1(12) . . . . ?
C321 C320 C319 C318 1.2(14) . . . . ?
C273 C272 C271 N7 171.8(7) . . . . ?
C273 C272 C271 C276 -8.4(10) . . . . ?
C273 C274 C275 C276 -9.3(12) . . . . ?
C273 C274 C277 C279 70.5(13) . . . . ?
C273 C274 C277 C278 -49.1(13) . . . . ?
C273 C274 C277 C280 -179.1(9) . . . . ?
C168 P9 C162 C167 -162.0(6) . . . . ?
C168 P9 C162 C163 21.9(7) . . . . ?
C168 P9 C156 C157 81.5(8) . . . . ?
C168 P9 C156 C161 -93.4(7) . . . . ?
C168 P10 C175 C176 -33.4(9) . . . . ?
C168 P10 C175 C180 152.9(8) . . . . ?
C168 P10 C169 C174 -2.9(9) . . . . ?
C168 P10 C169 C170 176.5(8) . . . . ?
C226 C225 C224 C223 1.2(17) . . . . ?
C103 C102 C101 N3 -176.7(8) . . . . ?
C103 C102 C101 C106 -3.3(11) . . . . ?
C133 C132 C131 P7 172.1(7) . . . . ?
C133 C132 C131 C136 -3.8(12) . . . . ?
C83 C82 C81 C80 -0.1(16) . . . . ?
C211 C212 C213 O6 -178.5(7) . . . . ?
C211 C212 C213 C208 0.1(12) . . . . ?
C306 C305 C310 C309 -1.0(13) . . . . ?
C306 C307 C308 C309 -0.1(18) . . . . ?
C63 C62 C61 C60 -2.1(14) . . . . ?
C63 C64 C65 C60 0.6(17) . . . . ?
C336 P19 C342 C343 -122.7(6) . . . . ?
C336 P19 C342 C347 61.2(6) . . . . ?
C336 P19 C348 P20 40.3(6) . . . . ?
C336 C341 C340 C339 3.1(15) . . . . ?
C222 C223 C224 C225 1.9(17) . . . . ?
C120 C119 C118 N4 -175.0(7) . . . . ?
C120 C119 C118 C123 3.1(11) . . . . ?
C156 P9 C162 C167 -58.1(7) . . . . ?
C156 P9 C162 C163 125.9(7) . . . . ?
C156 P9 C168 P10 -36.5(6) . . . . ?
C156 C161 C160 C159 -2.3(14) . . . . ?
C69 C70 C71 C66 2.2(13) . . . . ?
C254 C255 C256 C257 0.3(13) . . . . ?
C163 C162 C167 C166 0.4(11) . . . . ?
C242 C243 C244 C245 1.0(15) . . . . ?
C261 C262 C263 C264 0.9(19) . . . . ?
C287 O7 C282 C281 173.4(7) . . . . ?
C287 O7 C282 C283 -10.8(10) . . . . ?
C351 C352 C353 C354 -0.9(16) . . . . ?
C335 C330 C331 C332 2.9(13) . . . . ?
C214 O6 C213 C212 -2.7(11) . . . . ?
C214 O6 C213 C208 178.6(7) . . . . ?
C277 C274 C275 C276 173.1(9) . . . . ?
C277 C274 C273 C272 -175.3(9) . . . . ?
C124 O4 C123 C122 -0.6(11) . . . . ?
C124 O4 C123 C118 177.6(7) . . . . ?
C197 O5 C192 C193 8.6(11) . . . . ?
C197 O5 C192 C191 -173.0(7) . . . . ?
C145 C144 C149 C148 0.6(14) . . . . ?
C145 C146 C147 C148 0.3(17) . . . . ?
C244 C243 C242 C241 2.0(15) . . . . ?
C339 C338 C337 C336 -1.3(15) . . . . ?
C266 C265 C270 C269 2.4(13) . . . . ?
C221 P12 C227 C232 -59.1(6) . . . . ?
C221 P12 C227 C228 123.5(6) . . . . ?
C221 P12 C233 P13 -39.8(6) . . . . ?
C221 C226 C225 C224 -2.6(16) . . . . ?
C143 P7 C137 C138 -153.1(6) . . . . ?
C143 P7 C137 C142 35.2(7) . . . . ?
C143 P7 C131 C132 -103.0(7) . . . . ?
C143 P7 C131 C136 72.7(8) . . . . ?
C143 P8 C150 C155 22.1(8) . . . . ?
C143 P8 C150 C151 -162.2(6) . . . . ?
C143 P8 C144 C149 120.5(7) . . . . ?
C143 P8 C144 C145 -61.7(9) . . . . ?
C159 C158 C157 C156 -2.2(14) . . . . ?
C61 C60 C65 C64 0.4(16) . . . . ?
C61 C62 C63 C64 3.2(16) . . . . ?
C249 C250 C251 C246 -2.4(15) . . . . ?
C337 C338 C339 C340 0.7(16) . . . . ?
C169 P10 C175 C176 73.8(9) . . . . ?
C169 P10 C175 C180 -100.0(8) . . . . ?
C169 P10 C168 P9 94.3(6) . . . . ?
C169 C170 C171 C172 -2.0(18) . . . . ?
C129 C130 C125 P6 -177.7(7) . . . . ?
C129 C130 C125 C126 -3.5(12) . . . . ?
C269 C268 C267 C266 2.0(15) . . . . ?
C251 C246 C247 C248 -2.1(13) . . . . ?
C251 C250 C249 C248 1.7(15) . . . . ?
C354 C349 C350 C351 1.4(13) . . . . ?
C332 C333 C334 C335 0.8(16) . . . . ?
C147 C146 C145 C144 1.8(16) . . . . ?
C225 C226 C221 P12 -174.8(8) . . . . ?
C225 C226 C221 C222 0.9(13) . . . . ?
C86 C85 C90 C89 0.6(14) . . . . ?
C86 C87 C88 C89 -0.6(14) . . . . ?
C359 C358 C357 C356 -1.1(16) . . . . ?
C256 C255 C254 C253 -0.1(13) . . . . ?
C131 P7 C137 C138 -53.8(7) . . . . ?
C131 P7 C137 C142 134.5(6) . . . . ?
C131 P7 C143 P8 62.2(5) . . . . ?
C131 C132 C133 C134 3.6(14) . . . . ?
C131 C136 C135 C134 -0.1(17) . . . . ?
C267 C268 C269 C270 -2.2(15) . . . . ?
C294 C291 C292 C293 -174.7(10) . . . . ?
C68 C67 C66 P4 -176.4(7) . . . . ?
C68 C67 C66 C71 -1.0(12) . . . . ?
C353 C352 C351 C350 2.7(15) . . . . ?
C160 C161 C156 P9 177.1(7) . . . . ?
C160 C161 C156 C157 1.9(13) . . . . ?
C224 C223 C222 C221 -3.6(15) . . . . ?
C331 C330 C335 C334 -3.4(13) . . . . ?
C328 C327 C326 C325 -0.7(16) . . . . ?
C65 C60 C61 C62 0.3(14) . . . . ?
C366 C365 C364 C363 0(2) . . . . ?
C334 C333 C332 C331 -1.3(16) . . . . ?
C312 C311 C316 C315 -5.7(15) . . . . ?
C117 C114 C111 C112 0.8(13) . . . . ?
C117 C114 C111 C110 -179.7(8) . . . . ?
C174 C169 C170 C171 -1.1(16) . . . . ?
C170 C169 C174 C173 3.9(15) . . . . ?
C171 C172 C173 C174 0.5(16) . . . . ?
C362 C363 C364 C365 -1(2) . . . . ?
C116 C114 C111 C112 -118.8(10) . . . . ?
C116 C114 C111 C110 60.7(12) . . . . ?
C377 C378 C373 C374 -1(2) . . . . ?
C377 C376 C375 C374 2.5(19) . . . . ?
C365 C366 C361 C362 1.6(16) . . . . ?
C115 C114 C111 C112 121.9(10) . . . . ?
C115 C114 C111 C110 -58.6(10) . . . . ?
C378 C377 C376 C375 -3(2) . . . . ?
C367 C372 C371 C370 6(2) . . . . ?
C367 C368 C369 C370 -3(2) . . . . ?
C361 C366 C365 C364 -0.6(17) . . . . ?
C361 C362 C363 C364 1.5(18) . . . . ?
C372 C367 C368 C369 0(2) . . . . ?
C372 C371 C370 C369 -9(2) . . . . ?
C363 C362 C361 C366 -2.0(16) . . . . ?
C368 C367 C372 C371 -1(2) . . . . ?
C368 C369 C370 C371 8(2) . . . . ?
C376 C377 C378 C373 2(2) . . . . ?
C383 C384 C379 C380 0.0 . . . . ?
C384 C383 C382 C381 0.0 . . . . ?
C384 C379 C380 C381 0.0 . . . . ?
C379 C380 C381 C382 0.0 . . . . ?
C380 C381 C382 C383 0.0 . . . . ?
C382 C383 C384 C379 0.0 . . . . ?
C373 C374 C375 C376 -1.2(19) . . . . ?
C375 C374 C373 C378 0(2) . . . . ?
C316 C311 C312 C313 2.4(15) . . . . ?
C316 C315 C314 C313 0.2(14) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.567(19)
2 0.433(19)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.8030 -19.2878 -5.3256 0.5943 -0.1412 -0.7918
-7.3164 19.9842 5.8172 -0.6398 0.1522 0.7533
-1.6021 23.2433 -8.9309 -0.2187 -0.9057 0.3631
9.5843 9.6890 -5.9366 -0.1624 -0.6817 -0.7134
5.4288 -21.5364 7.4234 0.1753 0.7222 -0.6691
-8.8190 -12.1381 6.7489 0.1813 0.7594 0.6248
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 -0.265 -0.018 -0.858 1321.2 183.1 '4 C6H6'
2 -0.013 0.204 0.652 16.1 0.0 ?
3 -0.042 0.250 -0.026 11.8 0.0 ?
4 -0.087 0.297 0.284 21.6 0.0 ?
5 -0.427 0.482 -0.772 1321.2 182.5 '4 C6H6'
6 0.013 0.704 0.348 16.1 0.0 ?
7 0.042 0.750 0.026 11.8 0.0 ?
8 0.087 0.797 0.716 21.6 0.0 ?
9 0.409 0.296 0.156 22.8 1.2 ?
10 0.458 0.250 0.470 11.9 0.0 ?
11 0.489 0.205 0.794 16.2 0.0 ?
12 0.511 0.705 0.206 16.2 0.0 ?
13 0.542 0.750 0.530 11.9 0.0 ?
14 0.591 0.796 0.844 22.8 1.2 ?
