# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FPOC-1
_database_code_depnum_ccdc_archive 'CCDC 2223957'
loop_
_audit_author_name
_audit_author_address
FPOC-a
;JINAN University
China
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C120 H102 N12, C126 H110.5 N12.5 O0.5, 2.5(C4 H10 O), C12 H17 N O'
_chemical_formula_sum            'C268 H254.50 N25.50 O4'
_chemical_formula_weight         3896.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.8895(2)
_cell_length_b                   20.9473(2)
_cell_length_c                   34.8938(4)
_cell_angle_alpha                100.1130(10)
_cell_angle_beta                 92.4340(10)
_cell_angle_gamma                101.1740(10)
_cell_volume                     11181.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34898
_cell_measurement_temperature    170.01(10)
_cell_measurement_theta_max      71.3540
_cell_measurement_theta_min      2.7500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4146
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            138359
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.752
_diffrn_reflns_theta_min         2.581
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  82.00   0.50    1.00    --   42.30 -38.00  90.00  256
  2  ω     99.00 132.00   0.50    1.00    --   42.30  77.00   0.00   66
  3  ω     90.00 116.00   0.50    1.00    --   42.30  77.00  30.00   52
  4  ω    -33.00  84.00   0.50    1.00    --   42.30 -82.00  90.00  234
  5  ω    -24.00  45.00   0.50    1.00    --   42.30 -57.00 -30.00  138
  6  ω    -30.00  86.00   0.50    1.00    --   42.30 -82.00 -60.00  232
  7  ω     29.00 102.00   0.50    1.00    --   42.30  57.00-120.00  146
  8  ω     98.00 124.00   0.50    1.50    --  101.60  82.00 -60.00   52
  9  ω     85.00 129.00   0.50    1.50    --  101.60 -25.00   0.00   88
 10  ω     13.00 145.00   0.50    1.50    --  101.60 -82.00  90.00  264
 11  ω     12.00 173.00   0.50    1.50    --  101.60  12.00  30.00  322
 12  ω    136.00 162.00   0.50    1.50    --  101.60 -25.00   0.00   52
 13  ω     77.00 103.00   0.50    1.50    --  101.60 -82.00   0.00   52
 14  ω     34.00  60.00   0.50    1.50    --  101.60 -82.00 150.00   52
 15  ω     22.00  78.00   0.50    1.50    --  101.60 -25.00   0.00  112
 16  ω     28.00  55.00   0.50    1.50    --  101.60 -82.00-150.00   54
 17  ω     12.00 131.00   0.50    1.50    --  101.60 -82.00 -90.00  238
 18  ω     79.00 140.00   0.50    1.50    --  101.60  77.00-150.00  122
 19  ω     12.00  85.00   0.50    1.50    --  101.60 -63.00   0.00  146
 20  ω     68.00  99.00   0.50    1.50    --  101.60 -82.00-150.00   62
 21  ω     13.00  38.00   0.50    1.50    --  101.60 -82.00  30.00   50
 22  ω     63.00 145.00   0.50    1.50    --  101.60 -82.00  30.00  164
 23  ω     35.00 112.00   0.50    1.50    --  101.60 -82.00 -30.00  154
 24  ω     72.00  97.00   0.50    1.50    --  101.60 -82.00-120.00   50
 25  ω     92.00 120.00   0.50    1.50    --  101.60 -82.00 150.00   56
 26  ω     67.00 145.00   0.50    1.50    --  101.60 -82.00  60.00  156
 27  ω    132.00 163.00   0.50    1.50    --  101.60  82.00 -60.00   62
 28  ω     75.00 145.00   0.50    1.50    --  101.60 -82.00 120.00  140
 29  ω     76.00 102.00   0.50    1.50    --  101.60 -82.00-180.00   52
 30  ω     94.00 120.00   0.50    1.50    --  101.60  82.00  90.00   52
 31  ω     12.00 191.00   0.50    1.50    --  101.60 -12.00  90.00  358
 32  ω     19.00 127.00   0.50    1.50    --  101.60 -63.00 -90.00  216
 33  ω     89.00 115.00   0.50    1.50    --  101.60  82.00 -30.00   52
 34  ω     35.00  79.00   0.50    1.50    --  101.60 -25.00-150.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0400164000
_diffrn_orient_matrix_UB_12      0.0736924000
_diffrn_orient_matrix_UB_13      0.0017942000
_diffrn_orient_matrix_UB_21      -0.0037190000
_diffrn_orient_matrix_UB_22      0.0131017000
_diffrn_orient_matrix_UB_23      0.0446802000
_diffrn_orient_matrix_UB_31      0.0906285000
_diffrn_orient_matrix_UB_32      -0.0149181000
_diffrn_orient_matrix_UB_33      0.0049390000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                32423
_reflns_number_total             42470
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.501
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2656
_refine_ls_number_reflns         42470
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.1071
_refine_ls_restrained_S_all      1.584
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3420
_refine_ls_wR_factor_ref         0.3621
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C246
 1.45 with sigma of 0.01
 C254-C251 = C273-C250
 1.45 with sigma of 0.01
 O248-C246
 1.2 with sigma of 0.01
 N247-C251 = N247-C250
 1.45 with sigma of 0.01
 N247-C246
 1.45 with sigma of 0.01
 C6-C7
 2.54 with sigma of 0.01
 C4-O248
 2.54 with sigma of 0.01
 C276-C7
 2.54 with sigma of 0.01
 C7-C276
 2.6 with sigma of 0.01
 C2-C246
 2.6 with sigma of 0.01
 C6-C246
 2.6 with sigma of 0.01
 C4-N247
 2.6 with sigma of 0.01
 N247-O248
 2.6 with sigma of 0.01
 C246-C250
 2.6 with sigma of 0.01
 C273-C250 \\sim C254-C251
 with sigma of 0.02
 N247-C251 \\sim N247-C250
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7) = Uanis(C3) = Uanis(C276) = Uanis(C275) = Uanis(C2) = Uanis(C4) =
Uanis(C6) = Uanis(C246) = Uanis(O248) = Uanis(N247) = Uanis(C251) = Uanis(C254)
= Uanis(C250) = Uanis(C273)
Uanis(C88) = Uanis(C254) = Uanis(N247) = Uanis(C250) = Uanis(C251) =
Uanis(C246) = Uanis(C4) = Uanis(O248) = Uanis(C6) = Uanis(C2) = Uanis(C3) =
Uanis(C275) = Uanis(C7) = Uanis(C276)
Uanis(C254) = Uanis(N247) = Uanis(C250) = Uanis(C251) = Uanis(C246) =
Uanis(C273) = Uanis(C4) = Uanis(O248) = Uanis(C6) = Uanis(C2) = Uanis(C3) =
Uanis(C275) = Uanis(C7) = Uanis(C276) = Uanis(C154)
Uanis(C256) = Uanis(C255) = Uanis(O1) = Uanis(C8) = Uanis(C253) = Uanis(C97)
4. Others
 Fixed Sof: N247(0.5) C250(0.5) H25A(0.5) H25B(0.5) C7(0.5) H7A(0.5) H7B(0.5)
 H7C(0.5) C254(0.5) H25C(0.5) H25D(0.5) H25E(0.5) C251(0.5) H25F(0.5) H25G(0.5)
 C3(0.5) C6(0.5) H6(0.5) C4(0.5) C2(0.5) H2(0.5) C275(0.5) H275(0.5) C276(0.5)
 H276(0.5) O248(0.5) C246(0.5) C273(0.5) H27D(0.5) H27E(0.5) H27F(0.5) C8(0.5)
 H8A(0.5) H8B(0.5) C255(0.5) H25H(0.5) H25I(0.5) C253(0.5) H25J(0.5) H25K(0.5)
 H25L(0.5) C256(0.5) H25M(0.5) H25N(0.5) H25O(0.5) O1(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C11'(H11D,H11E), C9'(H9'A,H9'B), C6"(H6"A,H6"B), C7"(H7"A,H7"B), C250(H25A,
 H25B), C251(H25F,H25G), C5(H5A,H5B), C247(H24D,H24E), C8(H8A,H8B), C255(H25H,
 H25I)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C194(H194), C193(H193), C166(H166), C73(H73), C162(H162), C76(H76),
 C217(H217), C37(H37), C196(H196), C47(H47), C221(H221), C252(H252), C117(H117),
  C197(H197), C167(H167), C46(H46), C165(H165), C34(H34), C123(H123),
 C263(H263), C101(H101), C75(H75), C33(H33), C122(H122), C163(H163), C44(H44),
 C24(H24), C127(H127), C126(H126), C36(H36), C39(H39), C63(H63), C219(H219),
 C19(H19), C237(H237), C81(H81), C201(H201), C191(H191), C218(H218), C115(H115),
  C202(H202), C230(H230), C40(H40), C48(H48), C236(H236), C229(H229), C25(H25),
 C30(H30), C243(H243), C32(H32), C118(H118), C133(H133), C71(H71), C231(H231),
 C155(H155), C69(H69), C234(H234), C132(H132), C130(H130), C14(H14), C68(H68),
 C152(H152), C72(H72), C158(H158), C29(H29), C82(H82), C43(H43), C85(H85),
 C51(H51), C50(H50), C142(H142), C97(H97), C99(H99), C86(H86), C244(H244),
 C89(H89), C227(H227), C107(H107), C226(H226), C157(H157), C125(H125),
 C129(H129), C170(H170), C114(H114), C233(H233), C112(H112), C108(H108),
 C88(H88), C178(H178), C15(H15), C245(H245), C53(H53), C169(H169), C21(H21),
 C172(H172), C154(H154), C84(H84), C187(H187), C98(H98), C54(H54), C22(H22),
 C111(H111), C186(H186), C18(H18), C190(H190), C189(H189), C110(H110),
 C206(H206), C173(H173), C17(H17), C181(H181), C151(H151), C91(H91), C205(H205),
  C59(H59), C180(H180), C92(H92), C61(H61), C150(H150), C262(H262), C138(H138),
 C211(H211), C209(H209), C148(H148), C140(H140), C208(H208), C139(H139),
 C147(H147), C204(H204), C212(H212), C60(H60), C3'(H3'), C7'(H7'), C5'(H5'),
 C4'(H4'), C6(H6), C2(H2), C275(H275), C276(H276)
5.c Fitted hexagon refined as free rotating group:
 C3'(C1,C7',C6',C5',C4'), C3(C6,C4,C2,C275,C276)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C102(H10A,H10B,H10C), C12(H12A,H12B,H12C), C105(H10D,
 H10E,H10F), C240(H24A,H24B,H24C), C104(H10G,H10H,H10I), C66(H66A,H66B,H66C),
 C94(H94A,H94B,H94C), C65(H65A,H65B,H65C), C136(H13A,H13B,H13C), C215(H21A,H21B,
 H21C), C214(H21D,H21E,H21F), C223(H22A,H22B,H22C), C56(H56A,H56B,H56C),
 C175(H17A,H17B,H17C), C95(H95A,H95B,H95C), C57(H57A,H57B,H57C), C135(H13D,H13E,
 H13F), C224(H22D,H22E,H22F), C144(H14A,H14B,H14C), C176(H17D,H17E,H17F),
 C184(H18A,H18B,H18C), C183(H18D,H18E,H18F), C145(H14D,H14E,H14F), C1'(H1'A,
 H1'B,H1'C), C10'(H10J,H10K,H10L), C5"(H5"A,H5"B,H5"C), C8"(H8"A,H8"B,H8"C),
 C277(H27A,H27B,H27C), C7(H7A,H7B,H7C), C254(H25C,H25D,H25E), C273(H27D,H27E,
 H27F), C248(H24F,H24G,H24H), C249(H24I,H24J,H24K), C253(H25J,H25K,H25L),
 C256(H25M,H25N,H25O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.76960(16) 0.40331(12) 0.18635(7) 0.0383(5) Uani 1 1 d . . . . .
N13 N 1.26963(16) 0.40433(12) 0.29609(7) 0.0369(5) Uani 1 1 d . . . . .
N10 N 1.00058(16) 0.44580(12) 0.28605(7) 0.0389(5) Uani 1 1 d . . . . .
N3 N 0.77444(16) 0.40357(12) 0.25456(7) 0.0372(5) Uani 1 1 d . . . . .
N14 N 1.28098(16) 0.40678(12) 0.22861(7) 0.0370(5) Uani 1 1 d . . . . .
N5 N 0.72413(16) 0.48860(12) 0.22956(7) 0.0379(5) Uani 1 1 d . . . . .
N11 N 0.99584(18) 0.46631(12) 0.22134(7) 0.0418(6) Uani 1 1 d . . . . .
N15 N 1.22531(17) 0.48991(12) 0.26878(7) 0.0386(5) Uani 1 1 d . . . . .
N12 N 0.95011(17) 0.53944(13) 0.27212(7) 0.0414(6) Uani 1 1 d . . . . .
N19 N 1.50109(16) 0.45002(13) 0.20174(7) 0.0409(6) Uani 1 1 d . . . . .
N18 N 1.45046(18) 0.54169(13) 0.23546(7) 0.0434(6) Uani 1 1 d . . . . .
N20 N 1.49227(17) 0.46411(13) 0.27024(7) 0.0421(6) Uani 1 1 d . . . . .
N2 N 1.11256(17) 0.16585(12) 0.15283(7) 0.0408(5) Uani 1 1 d . . . . .
N8 N 0.67598(17) 0.56293(13) 0.03109(7) 0.0432(6) Uani 1 1 d . . . . .
N21 N 1.62348(17) 0.16573(13) 0.27088(8) 0.0457(6) Uani 1 1 d . . . . .
N22 N 1.41456(17) 0.10055(13) 0.20696(8) 0.0443(6) Uani 1 1 d . . . . .
N1 N 0.93949(19) 0.11524(13) 0.22732(8) 0.0484(6) Uani 1 1 d . . . . .
N16 N 1.17029(18) 0.56308(14) 0.48045(7) 0.0465(6) Uani 1 1 d . . . . .
N24 N 1.39042(19) 0.64945(15) 0.06144(8) 0.0488(6) Uani 1 1 d . . . . .
N23 N 1.1610(2) 0.54261(14) 0.06763(8) 0.0497(6) Uani 1 1 d . . . . .
N9 N 0.86936(19) 0.73143(15) 0.12910(9) 0.0521(7) Uani 1 1 d . . . . .
N6 N 0.6501(2) 0.53751(15) 0.43924(8) 0.0510(7) Uani 1 1 d . . . . .
N7 N 0.8831(2) 0.63745(17) 0.46591(8) 0.0595(8) Uani 1 1 d . . . . .
O266 O 0.6320(2) -0.07162(17) 0.09002(9) 0.0767(8) Uani 1 1 d . . . . .
C195 C 1.32132(18) 0.31712(14) 0.25532(8) 0.0351(6) Uani 1 1 d . . . . .
C198 C 1.28943(18) 0.37972(14) 0.26031(8) 0.0349(6) Uani 1 1 d . . . . .
C41 C 0.78615(18) 0.37740(14) 0.21792(8) 0.0354(6) Uani 1 1 d . . . . .
N17 N 1.3582(2) 0.71871(15) 0.41665(8) 0.0566(7) Uani 1 1 d . . . . .
C77 C 1.04784(18) 0.37117(14) 0.23388(8) 0.0357(6) Uani 1 1 d . . . . .
C42 C 0.81922(18) 0.31546(14) 0.21191(8) 0.0360(6) Uani 1 1 d . . . . .
C26 C 0.9648(2) 0.52005(14) 0.23458(8) 0.0393(6) Uani 1 1 d . . . . .
C27 C 0.73934(18) 0.45896(14) 0.19406(8) 0.0354(6) Uani 1 1 d . . . . .
C121 C 1.21680(19) 0.49078(14) 0.33752(8) 0.0376(6) Uani 1 1 d . . . . .
C78 C 1.01357(19) 0.43083(14) 0.24785(8) 0.0375(6) Uani 1 1 d . . . . .
C79 C 0.96812(19) 0.50004(15) 0.29637(8) 0.0391(6) Uani 1 1 d . . . . .
C9 C 0.75104(18) 0.82329(14) -0.02980(8) 0.0360(6) Uani 1 1 d . . . . .
H9 H 0.783780 0.792293 -0.026027 0.043 Uiso 1 1 calc R U . . .
C192 C 1.37211(19) 0.19511(15) 0.24454(9) 0.0394(6) Uani 1 1 d . . . . .
C199 C 1.24696(19) 0.46066(15) 0.23446(8) 0.0372(6) Uani 1 1 d . . . . .
C216 C 1.08219(19) 0.71803(15) -0.06039(8) 0.0374(6) Uani 1 1 d . . . . .
C161 C 1.54410(18) 0.37052(15) 0.23711(8) 0.0389(6) Uani 1 1 d . . . . .
C116 C 0.72316(19) 0.48722(15) 0.29843(8) 0.0380(6) Uani 1 1 d . . . . .
C120 C 1.23832(18) 0.45970(14) 0.29874(8) 0.0362(6) Uani 1 1 d . . . . .
C194 C 1.34561(18) 0.28938(14) 0.21875(8) 0.0360(6) Uani 1 1 d . . . . .
H194 H 1.344615 0.311675 0.197974 0.043 Uiso 1 1 calc R U . . .
C74 C 1.10503(18) 0.25553(14) 0.20426(8) 0.0370(6) Uani 1 1 d . . . . .
C241 C 0.68027(19) 0.80400(15) -0.05709(8) 0.0382(6) Uani 1 1 d . . . . .
C193 C 1.37067(18) 0.22974(14) 0.21369(8) 0.0375(6) Uani 1 1 d . . . . .
H193 H 1.386952 0.211957 0.189481 0.045 Uiso 1 1 calc R U . . .
C13 C 0.86107(19) 0.85540(14) 0.04548(9) 0.0389(6) Uani 1 1 d . . . . .
C38 C 0.66257(18) 0.68481(14) -0.05280(8) 0.0371(6) Uani 1 1 d . . . . .
C166 C 1.5506(2) 0.34814(16) 0.27223(8) 0.0414(6) Uani 1 1 d . . . . .
H166 H 1.537189 0.372956 0.295107 0.050 Uiso 1 1 calc R U . . .
C10 C 0.85877(19) 0.90590(14) 0.01875(9) 0.0396(6) Uani 1 1 d . . . . .
C73 C 1.12872(19) 0.19206(14) 0.18880(9) 0.0388(6) Uani 1 1 d . . . . .
H73 H 1.155798 0.170839 0.205475 0.047 Uiso 1 1 calc R U . . .
C67 C 1.1868(2) -0.01564(15) 0.11009(9) 0.0416(6) Uani 1 1 d . . . . .
C160 C 1.51126(19) 0.43159(15) 0.23616(8) 0.0397(6) Uani 1 1 d . . . . .
C28 C 0.72016(19) 0.49071(14) 0.16065(8) 0.0378(6) Uani 1 1 d . . . . .
C119 C 0.74241(18) 0.45860(14) 0.25871(8) 0.0356(6) Uani 1 1 d . . . . .
C210 C 1.06737(19) 0.62203(15) -0.02565(8) 0.0380(6) Uani 1 1 d . . . . .
C242 C 0.77498(19) 0.88754(14) -0.00776(8) 0.0372(6) Uani 1 1 d . . . . .
C159 C 1.4619(2) 0.51898(15) 0.26838(9) 0.0406(6) Uani 1 1 d . . . . .
C162 C 1.56643(19) 0.33393(16) 0.20300(9) 0.0405(6) Uani 1 1 d . . . . .
H162 H 1.563502 0.349044 0.179560 0.049 Uiso 1 1 calc R U . . .
C76 C 1.0670(2) 0.32998(15) 0.25894(8) 0.0402(6) Uani 1 1 d . . . . .
H76 H 1.060248 0.340743 0.285483 0.048 Uiso 1 1 calc R U . . .
C70 C 1.1398(2) 0.10569(15) 0.13918(8) 0.0397(6) Uani 1 1 d . . . . .
C220 C 1.2258(2) 0.78483(16) -0.06212(9) 0.0423(7) Uani 1 1 d . . . . .
C164 C 1.59788(19) 0.25201(16) 0.23923(9) 0.0411(6) Uani 1 1 d . . . . .
C80 C 0.9520(2) 0.51937(16) 0.33765(9) 0.0422(7) Uani 1 1 d . . . . .
C239 C 0.66228(19) 0.73304(15) -0.08119(8) 0.0394(6) Uani 1 1 d . . . . .
C217 C 1.0477(2) 0.77383(16) -0.06186(9) 0.0433(7) Uani 1 1 d . . . . .
H217 H 0.988518 0.770783 -0.062015 0.052 Uiso 1 1 calc R U . . .
C37 C 0.7137(2) 0.63804(16) -0.05610(9) 0.0427(7) Uani 1 1 d . . . . .
H37 H 0.747794 0.633978 -0.077053 0.051 Uiso 1 1 calc R U . . .
C196 C 1.3263(2) 0.28434(16) 0.28626(9) 0.0414(6) Uani 1 1 d . . . . .
H196 H 1.312732 0.303281 0.310774 0.050 Uiso 1 1 calc R U . . .
C45 C 0.88153(19) 0.19773(15) 0.20204(9) 0.0407(6) Uani 1 1 d . . . . .
C200 C 1.2314(2) 0.49125(15) 0.20005(8) 0.0405(6) Uani 1 1 d . . . . .
C35 C 0.66658(19) 0.60299(15) 0.00292(8) 0.0385(6) Uani 1 1 d . . . . .
C47 C 0.8307(2) 0.28482(16) 0.24357(9) 0.0422(7) Uani 1 1 d . . . . .
H47 H 0.817410 0.303583 0.268166 0.051 Uiso 1 1 calc R U . . .
C221 C 1.17076(19) 0.72498(16) -0.06122(8) 0.0398(6) Uani 1 1 d . . . . .
H221 H 1.194392 0.687704 -0.061168 0.048 Uiso 1 1 calc R U . . .
C238 C 1.4706(2) 0.50501(15) 0.20305(9) 0.0408(6) Uani 1 1 d . . . . .
C252 C 1.0601(2) 0.35448(15) 0.19407(8) 0.0408(6) Uani 1 1 d . . . . .
H252 H 1.049161 0.382297 0.177250 0.049 Uiso 1 1 calc R U . . .
C23 C 0.9450(2) 0.56110(15) 0.20607(9) 0.0418(7) Uani 1 1 d . . . . .
C124 C 1.1834(2) 0.55226(16) 0.41142(9) 0.0432(7) Uani 1 1 d . . . . .
C117 C 0.7286(2) 0.45352(16) 0.32943(9) 0.0443(7) Uani 1 1 d . . . . .
H117 H 0.745940 0.413078 0.325243 0.053 Uiso 1 1 calc R U . . .
C197 C 1.3510(2) 0.22393(16) 0.28123(9) 0.0459(7) Uani 1 1 d . . . . .
H197 H 1.353558 0.202355 0.302248 0.055 Uiso 1 1 calc R U . . .
C167 C 1.6241(2) 0.18940(16) 0.23989(9) 0.0444(7) Uani 1 1 d . . . . .
H167 H 1.641529 0.166508 0.217300 0.053 Uiso 1 1 calc R U . . .
C31 C 0.6880(2) 0.55255(15) 0.09848(9) 0.0408(6) Uani 1 1 d . . . . .
C235 C 1.4559(2) 0.52750(16) 0.16569(9) 0.0443(7) Uani 1 1 d . . . . .
C46 C 0.8615(2) 0.22721(16) 0.23888(9) 0.0441(7) Uani 1 1 d . . . . .
H46 H 0.869205 0.207577 0.260344 0.053 Uiso 1 1 calc R U . . .
C165 C 1.5767(2) 0.28992(16) 0.27327(9) 0.0419(7) Uani 1 1 d . . . . .
H165 H 1.580392 0.275333 0.296851 0.050 Uiso 1 1 calc R U . . .
C34 C 0.6747(2) 0.58802(16) 0.06678(9) 0.0433(7) Uani 1 1 d . . . . .
H34 H 0.664897 0.630830 0.073159 0.052 Uiso 1 1 calc R U . . .
C123 C 1.2106(2) 0.49196(16) 0.40666(9) 0.0459(7) Uani 1 1 d . . . . .
H123 H 1.217093 0.471906 0.428057 0.055 Uiso 1 1 calc R U . . .
C156 C 1.4407(2) 0.55701(16) 0.30545(9) 0.0449(7) Uani 1 1 d . . . . .
C128 C 1.1626(2) 0.60426(17) 0.51619(9) 0.0454(7) Uani 1 1 d . . . . .
C263 C 1.0881(2) 0.29739(15) 0.17960(8) 0.0408(6) Uani 1 1 d . . . . .
H263 H 1.095731 0.286898 0.153122 0.049 Uiso 1 1 calc R U . . .
C101 C 0.6770(2) 0.72065(16) 0.60413(8) 0.0425(7) Uani 1 1 d . . . . .
H101 H 0.698221 0.682044 0.597981 0.051 Uiso 1 1 calc R U . . .
C96 C 0.7361(2) 0.78017(17) 0.61596(8) 0.0464(7) Uani 1 1 d . . . . .
C106 C 0.5632(2) 0.61680(16) 0.54744(9) 0.0430(7) Uani 1 1 d . . . . .
C168 C 1.6514(2) 0.10673(15) 0.27237(9) 0.0432(7) Uani 1 1 d . . . . .
C20 C 0.9104(2) 0.63794(16) 0.15112(10) 0.0451(7) Uani 1 1 d . . . . .
C75 C 1.0963(2) 0.27299(15) 0.24426(9) 0.0412(6) Uani 1 1 d . . . . .
H75 H 1.110157 0.246150 0.261138 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6913(2) 0.55006(15) 0.16741(9) 0.0423(7) Uani 1 1 d . . . . .
H33 H 0.681496 0.568699 0.192615 0.051 Uiso 1 1 calc R U . . .
C122 C 1.2279(2) 0.46216(16) 0.37001(9) 0.0431(7) Uani 1 1 d . . . . .
H122 H 1.247077 0.422505 0.367055 0.052 Uiso 1 1 calc R U . . .
C163 C 1.5927(2) 0.27559(17) 0.20420(9) 0.0436(7) Uani 1 1 d . . . . .
H163 H 1.607324 0.251320 0.181398 0.052 Uiso 1 1 calc R U . . .
C44 C 0.8691(2) 0.22776(17) 0.17051(9) 0.0470(7) Uani 1 1 d . . . . .
H44 H 0.881304 0.208481 0.145827 0.056 Uiso 1 1 calc R U . . .
C232 C 1.4233(2) 0.56857(16) 0.09579(9) 0.0461(7) Uani 1 1 d . . . . .
C24 C 0.9091(2) 0.61683(16) 0.21690(9) 0.0457(7) Uani 1 1 d . . . . .
H24 H 0.896493 0.628780 0.242637 0.055 Uiso 1 1 calc R U . . .
C207 C 1.1320(2) 0.57232(16) 0.03723(9) 0.0447(7) Uani 1 1 d . . . . .
C127 C 1.1706(2) 0.58791(17) 0.44979(9) 0.0465(7) Uani 1 1 d . . . . .
H127 H 1.162267 0.631090 0.451925 0.056 Uiso 1 1 calc R U . . .
C213 C 1.0291(2) 0.64965(16) -0.05874(9) 0.0435(7) Uani 1 1 d . . . . .
C126 C 1.1882(2) 0.54979(16) 0.34216(9) 0.0447(7) Uani 1 1 d . . . . .
H126 H 1.179699 0.568926 0.320566 0.054 Uiso 1 1 calc R U . . .
C36 C 0.7156(2) 0.59706(16) -0.02911(9) 0.0444(7) Uani 1 1 d . . . . .
H36 H 0.749756 0.565442 -0.032409 0.053 Uiso 1 1 calc R U . . .
C225 C 1.34495(19) 0.74766(17) -0.03087(9) 0.0450(7) Uani 1 1 d . . . . .
C228 C 1.3749(2) 0.67740(16) 0.02875(9) 0.0428(7) Uani 1 1 d . . . . .
C39 C 0.6094(2) 0.68702(16) -0.02200(9) 0.0429(7) Uani 1 1 d . . . . .
H39 H 0.571585 0.715995 -0.020001 0.052 Uiso 1 1 calc R U . . .
C63 C 1.1394(2) -0.10829(15) 0.15899(10) 0.0448(7) Uani 1 1 d . . . . .
H63 H 1.141862 -0.063043 0.166308 0.054 Uiso 1 1 calc R U . . .
C100 C 0.5887(2) 0.71530(16) 0.60095(8) 0.0430(7) Uani 1 1 d . . . . .
C219 C 1.1893(2) 0.83997(17) -0.06311(9) 0.0458(7) Uani 1 1 d . . . . .
H219 H 1.224265 0.880799 -0.063785 0.055 Uiso 1 1 calc R U . . .
C19 C 0.8960(2) 0.67777(17) 0.12176(10) 0.0480(7) Uani 1 1 d . . . . .
H19 H 0.907041 0.662615 0.096164 0.058 Uiso 1 1 calc R U . . .
C171 C 1.7018(2) -0.01268(17) 0.27995(10) 0.0492(7) Uani 1 1 d . . . . .
C237 C 1.4509(2) 0.50969(17) 0.09526(9) 0.0475(7) Uani 1 1 d . . . . .
H237 H 1.457984 0.483670 0.071604 0.057 Uiso 1 1 calc R U . . .
C131 C 1.1671(2) 0.69226(17) 0.58740(9) 0.0464(7) Uani 1 1 d . . . . .
C81 C 0.9660(2) 0.48172(17) 0.36524(9) 0.0465(7) Uani 1 1 d . . . . .
H81 H 0.987123 0.443302 0.357929 0.056 Uiso 1 1 calc R U . . .
C201 C 1.2400(2) 0.45946(16) 0.16253(9) 0.0431(7) Uani 1 1 d . . . . .
H201 H 1.259171 0.419748 0.158803 0.052 Uiso 1 1 calc R U . . .
C83 C 0.9188(2) 0.55855(18) 0.41559(9) 0.0487(7) Uani 1 1 d . . . . .
C109 C 0.6221(2) 0.56751(16) 0.47529(9) 0.0456(7) Uani 1 1 d . . . . .
C191 C 1.3949(2) 0.12948(16) 0.23933(10) 0.0456(7) Uani 1 1 d . . . . .
H191 H 1.394771 0.108380 0.260660 0.055 Uiso 1 1 calc R U . . .
C218 C 1.1014(2) 0.83395(17) -0.06309(10) 0.0473(7) Uani 1 1 d . . . . .
H218 H 1.077593 0.870952 -0.063915 0.057 Uiso 1 1 calc R U . . .
C115 C 0.6977(2) 0.54754(17) 0.30517(9) 0.0496(8) Uani 1 1 d . . . . .
H115 H 0.693551 0.570444 0.284848 0.060 Uiso 1 1 calc R U . . .
C202 C 1.2206(2) 0.48602(16) 0.13087(9) 0.0451(7) Uani 1 1 d . . . . .
H202 H 1.226843 0.463959 0.105916 0.054 Uiso 1 1 calc R U . . .
C11 C 0.9331(2) 0.90860(17) -0.00834(10) 0.0465(7) Uani 1 1 d . . . . .
H11A H 0.928480 0.866004 -0.024768 0.070 Uiso 1 1 calc R U . . .
H11B H 0.987097 0.920301 0.007144 0.070 Uiso 1 1 calc R U . . .
H11C H 0.929880 0.941183 -0.024274 0.070 Uiso 1 1 calc R U . . .
C230 C 1.3727(2) 0.68774(18) -0.03881(10) 0.0488(7) Uani 1 1 d . . . . .
H230 H 1.381306 0.670369 -0.064414 0.059 Uiso 1 1 calc R U . . .
C40 C 0.6114(2) 0.64753(16) 0.00550(9) 0.0431(7) Uani 1 1 d . . . . .
H40 H 0.575727 0.650580 0.025911 0.052 Uiso 1 1 calc R U . . .
C48 C 0.9175(2) 0.13747(16) 0.19781(10) 0.0436(7) Uani 1 1 d . . . . .
H48 H 0.924186 0.115271 0.172957 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8671(2) 0.77022(17) 0.09977(10) 0.0477(7) Uani 1 1 d . . . . .
C113 C 0.6829(2) 0.54039(17) 0.37308(9) 0.0470(7) Uani 1 1 d . . . . .
C103 C 0.5307(2) 0.64695(17) 0.58619(9) 0.0465(7) Uani 1 1 d . . . . .
C236 C 1.4678(2) 0.48963(16) 0.13005(9) 0.0450(7) Uani 1 1 d . . . . .
H236 H 1.487433 0.450485 0.129636 0.054 Uiso 1 1 calc R U . . .
C229 C 1.3875(2) 0.65379(17) -0.00974(9) 0.0473(7) Uani 1 1 d . . . . .
H229 H 1.406309 0.614163 -0.016048 0.057 Uiso 1 1 calc R U . . .
C25 C 0.8921(2) 0.65416(16) 0.18993(10) 0.0470(7) Uani 1 1 d . . . . .
H25 H 0.868028 0.690973 0.197718 0.056 Uiso 1 1 calc R U . . .
C64 C 1.2097(2) -0.08369(16) 0.09704(9) 0.0464(7) Uani 1 1 d . . . . .
C62 C 1.1706(2) -0.13086(16) 0.12406(10) 0.0496(8) Uani 1 1 d . . . . .
C30 C 0.7139(3) 0.49186(18) 0.09167(9) 0.0511(8) Uani 1 1 d . . . . .
H30 H 0.719941 0.471644 0.066284 0.061 Uiso 1 1 calc R U . . .
C243 C 0.6311(2) 0.85013(17) -0.06227(10) 0.0492(7) Uani 1 1 d . . . . .
H243 H 0.583846 0.838452 -0.080578 0.059 Uiso 1 1 calc R U . . .
C32 C 0.6771(2) 0.58121(16) 0.13676(9) 0.0441(7) Uani 1 1 d . . . . .
H32 H 0.660175 0.621759 0.141627 0.053 Uiso 1 1 calc R U . . .
C118 C 0.7086(2) 0.47977(17) 0.36601(9) 0.0467(7) Uani 1 1 d . . . . .
H118 H 0.712361 0.456771 0.386312 0.056 Uiso 1 1 calc R U . . .
C133 C 1.2124(2) 0.59885(18) 0.54853(9) 0.0503(8) Uani 1 1 d . . . . .
H133 H 1.244268 0.565749 0.546946 0.060 Uiso 1 1 calc R U . . .
C71 C 1.0811(2) 0.05421(17) 0.11551(10) 0.0501(8) Uani 1 1 d . . . . .
H71 H 1.026211 0.059969 0.108793 0.060 Uiso 1 1 calc R U . . .
C188 C 1.4273(2) 0.03490(16) 0.20345(10) 0.0464(7) Uani 1 1 d . . . . .
C231 C 1.4051(2) 0.59223(18) 0.05954(9) 0.0488(8) Uani 1 1 d . . . . .
H231 H 1.404613 0.564939 0.035398 0.059 Uiso 1 1 calc R U . . .
C155 C 1.4033(2) 0.61161(17) 0.30566(10) 0.0505(8) Uani 1 1 d . . . . .
H155 H 1.389514 0.624117 0.282266 0.061 Uiso 1 1 calc R U . . .
C69 C 1.2210(2) 0.09598(17) 0.14751(10) 0.0499(8) Uani 1 1 d . . . . .
H69 H 1.260879 0.129824 0.163231 0.060 Uiso 1 1 calc R U . . .
C234 C 1.4282(3) 0.58642(16) 0.16605(10) 0.0510(8) Uani 1 1 d . . . . .
H234 H 1.420169 0.612146 0.189648 0.061 Uiso 1 1 calc R U . . .
C132 C 1.2145(2) 0.64328(18) 0.58346(9) 0.0489(8) Uani 1 1 d . . . . .
H132 H 1.249099 0.639773 0.604862 0.059 Uiso 1 1 calc R U . . .
C58 C 1.1040(2) -0.14994(17) 0.18412(11) 0.0532(8) Uani 1 1 d . . . . .
C130 C 1.1125(2) 0.69333(19) 0.55568(10) 0.0530(8) Uani 1 1 d . . . . .
H130 H 1.076355 0.723558 0.558172 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9244(2) 0.81860(17) 0.04612(10) 0.0484(7) Uani 1 1 d . . . . .
H14 H 0.965966 0.821946 0.028207 0.058 Uiso 1 1 calc R U . . .
C90 C 0.8484(2) 0.73790(19) 0.57877(10) 0.0519(8) Uani 1 1 d . . . . .
C153 C 1.4059(2) 0.62955(17) 0.37615(10) 0.0489(7) Uani 1 1 d . . . . .
C52 C 1.0424(2) -0.05762(16) 0.22257(10) 0.0475(7) Uani 1 1 d . . . . .
C68 C 1.2447(2) 0.03663(17) 0.13293(11) 0.0509(8) Uani 1 1 d . . . . .
H68 H 1.300538 0.031789 0.138592 0.061 Uiso 1 1 calc R U . . .
C222 C 1.3226(2) 0.78647(19) -0.06192(11) 0.0529(8) Uani 1 1 d . . . . .
C49 C 0.9737(2) 0.05686(16) 0.22336(10) 0.0469(7) Uani 1 1 d . . . . .
C93 C 0.8320(2) 0.77876(19) 0.61763(10) 0.0531(8) Uani 1 1 d . . . . .
C152 C 1.3915(3) 0.66836(18) 0.41375(10) 0.0544(8) Uani 1 1 d . . . . .
H152 H 1.407841 0.655096 0.436541 0.065 Uiso 1 1 calc R U . . .
C134 C 1.1714(2) 0.74321(19) 0.62505(9) 0.0526(8) Uani 1 1 d . . . . .
C55 C 1.0740(2) -0.12274(17) 0.22328(11) 0.0521(8) Uani 1 1 d . . . . .
C72 C 1.1046(2) -0.00503(18) 0.10213(10) 0.0527(8) Uani 1 1 d . . . . .
H72 H 1.064048 -0.039351 0.087190 0.063 Uiso 1 1 calc R U . . .
C158 C 1.4592(2) 0.53847(17) 0.34078(9) 0.0491(8) Uani 1 1 d . . . . .
H158 H 1.483418 0.501540 0.341045 0.059 Uiso 1 1 calc R U . . .
C29 C 0.7303(3) 0.46198(17) 0.12230(9) 0.0502(8) Uani 1 1 d . . . . .
H29 H 0.748596 0.421938 0.117484 0.060 Uiso 1 1 calc R U . . .
C82 C 0.9487(2) 0.50104(19) 0.40399(9) 0.0508(8) Uani 1 1 d . . . . .
H82 H 0.957389 0.474920 0.422175 0.061 Uiso 1 1 calc R U . . .
C43 C 0.8386(2) 0.28625(16) 0.17522(9) 0.0434(7) Uani 1 1 d . . . . .
H43 H 0.831058 0.305990 0.153787 0.052 Uiso 1 1 calc R U . . .
C85 C 0.9198(2) 0.57711(18) 0.34950(10) 0.0514(8) Uani 1 1 d . . . . .
H85 H 0.909038 0.602575 0.331248 0.062 Uiso 1 1 calc R U . . .
C51 C 0.9788(2) -0.05553(17) 0.19485(11) 0.0513(8) Uani 1 1 d . . . . .
H51 H 0.958375 -0.092833 0.175628 0.062 Uiso 1 1 calc R U . . .
C50 C 0.9444(2) 0.00066(17) 0.19480(11) 0.0512(8) Uani 1 1 d . . . . .
H50 H 0.901861 0.000631 0.175663 0.061 Uiso 1 1 calc R U . . .
C142 C 1.2589(2) 0.82847(18) 0.59199(9) 0.0506(8) Uani 1 1 d . . . . .
H142 H 1.289255 0.796036 0.582565 0.061 Uiso 1 1 calc R U . . .
C102 C 0.7335(2) 0.73029(17) -0.10965(9) 0.0476(7) Uani 1 1 d . . . . .
H10A H 0.788585 0.740529 -0.095120 0.071 Uiso 1 1 calc R U . . .
H10B H 0.731405 0.761976 -0.126309 0.071 Uiso 1 1 calc R U . . .
H10C H 0.724788 0.686655 -0.125280 0.071 Uiso 1 1 calc R U . . .
C97 C 0.7023(5) 0.8370(3) 0.62573(18) 0.1020(11) Uani 1 1 d . . . . .
H97 H 0.739247 0.877889 0.633792 0.122 Uiso 1 1 calc R U . . .
C99 C 0.5577(2) 0.77338(19) 0.61133(10) 0.0537(8) Uani 1 1 d . . . . .
H99 H 0.498750 0.771776 0.609992 0.064 Uiso 1 1 calc R U . . .
C86 C 0.9018(2) 0.5812(2) 0.45640(9) 0.0531(8) Uani 1 1 d . . . . .
H86 H 0.904726 0.554441 0.474858 0.064 Uiso 1 1 calc R U . . .
C203 C 1.1922(3) 0.54460(18) 0.13526(9) 0.0553(9) Uani 1 1 d . . . . .
C12 C 0.8692(2) 0.97507(16) 0.04427(10) 0.0506(8) Uani 1 1 d . . . . .
H12A H 0.919753 0.983651 0.061959 0.076 Uiso 1 1 calc R U . . .
H12B H 0.819598 0.976973 0.058888 0.076 Uiso 1 1 calc R U . . .
H12C H 0.874714 1.007796 0.027921 0.076 Uiso 1 1 calc R U . . .
C244 C 0.7237(2) 0.93248(17) -0.01366(10) 0.0501(8) Uani 1 1 d . . . . .
H244 H 0.737538 0.975647 0.000406 0.060 Uiso 1 1 calc R U . . .
C185 C 1.4522(3) -0.09687(17) 0.19296(10) 0.0538(8) Uani 1 1 d . . . . .
C89 C 0.8754(2) 0.6783(2) 0.57485(10) 0.0527(8) Uani 1 1 d . . . . .
H89 H 0.886150 0.661777 0.597215 0.063 Uiso 1 1 calc R U . . .
C227 C 1.3464(2) 0.73697(19) 0.03695(10) 0.0525(8) Uani 1 1 d . . . . .
H227 H 1.337121 0.754000 0.062520 0.063 Uiso 1 1 calc R U . . .
C107 C 0.5929(3) 0.55856(18) 0.54156(10) 0.0544(8) Uani 1 1 d . . . . .
H107 H 0.593969 0.535254 0.561877 0.065 Uiso 1 1 calc R U . . .
C226 C 1.3318(2) 0.77078(18) 0.00784(10) 0.0527(8) Uani 1 1 d . . . . .
H226 H 1.312555 0.810245 0.014154 0.063 Uiso 1 1 calc R U . . .
C157 C 1.4415(2) 0.57488(18) 0.37549(10) 0.0526(8) Uani 1 1 d . . . . .
H157 H 1.454095 0.561936 0.398889 0.063 Uiso 1 1 calc R U . . .
C125 C 1.1722(2) 0.58037(16) 0.37871(9) 0.0468(7) Uani 1 1 d . . . . .
H125 H 1.153726 0.620308 0.381546 0.056 Uiso 1 1 calc R U . . .
C87 C 0.8705(3) 0.6658(2) 0.50460(10) 0.0564(9) Uani 1 1 d . . . . .
C129 C 1.1102(2) 0.65087(19) 0.52041(9) 0.0522(8) Uani 1 1 d . . . . .
H129 H 1.073566 0.653341 0.499446 0.063 Uiso 1 1 calc R U . . .
C170 C 1.7328(2) 0.02288(18) 0.25131(11) 0.0544(8) Uani 1 1 d . . . . .
H170 H 1.770887 0.006662 0.234515 0.065 Uiso 1 1 calc R U . . .
C114 C 0.6784(3) 0.57372(19) 0.34235(10) 0.0567(9) Uani 1 1 d . . . . .
H114 H 0.662194 0.614556 0.346718 0.068 Uiso 1 1 calc R U . . .
C137 C 1.1911(2) 0.8121(2) 0.61507(10) 0.0553(9) Uani 1 1 d . . . . .
C233 C 1.4127(3) 0.60689(17) 0.13154(10) 0.0536(8) Uani 1 1 d . . . . .
H233 H 1.394981 0.646784 0.132043 0.064 Uiso 1 1 calc R U . . .
C112 C 0.6595(2) 0.56901(18) 0.41145(9) 0.0503(8) Uani 1 1 d . . . . .
H112 H 0.651225 0.612366 0.415593 0.060 Uiso 1 1 calc R U . . .
C108 C 0.6215(3) 0.53371(19) 0.50560(10) 0.0567(9) Uani 1 1 d . . . . .
H108 H 0.640271 0.493856 0.502250 0.068 Uiso 1 1 calc R U . . .
C105 C 0.5357(2) 0.60444(19) 0.61738(10) 0.0549(8) Uani 1 1 d . . . . .
H10D H 0.594120 0.600056 0.621967 0.082 Uiso 1 1 calc R U . . .
H10E H 0.499816 0.561383 0.608545 0.082 Uiso 1 1 calc R U . . .
H10F H 0.516242 0.625225 0.641174 0.082 Uiso 1 1 calc R U . . .
C88 C 0.8870(6) 0.6423(5) 0.5389(3) 0.1487(13) Uani 1 1 d . . . . .
H88 H 0.905592 0.602550 0.537416 0.178 Uiso 1 1 calc R U . . .
C178 C 1.6013(3) -0.12955(17) 0.23090(10) 0.0526(8) Uani 1 1 d . . . . .
H178 H 1.570451 -0.103082 0.246460 0.063 Uiso 1 1 calc R U . . .
C149 C 1.3572(3) 0.75850(18) 0.45352(10) 0.0553(8) Uani 1 1 d . . . . .
C15 C 0.9277(2) 0.77672(17) 0.07273(11) 0.0508(8) Uani 1 1 d . . . . .
H15 H 0.971336 0.752796 0.072319 0.061 Uiso 1 1 calc R U . . .
C245 C 0.6521(3) 0.91324(19) -0.04037(12) 0.0575(9) Uani 1 1 d . . . . .
H245 H 0.617698 0.943464 -0.043533 0.069 Uiso 1 1 calc R U . . .
C177 C 1.6855(3) -0.12747(17) 0.24284(10) 0.0531(8) Uani 1 1 d . . . . .
C53 C 1.0728(3) -0.00097(18) 0.25067(11) 0.0575(9) Uani 1 1 d . . . . .
H53 H 1.117125 -0.000302 0.269124 0.069 Uiso 1 1 calc R U . . .
C169 C 1.7087(2) 0.08099(17) 0.24725(11) 0.0525(8) Uani 1 1 d . . . . .
H169 H 1.730322 0.103390 0.227849 0.063 Uiso 1 1 calc R U . . .
C21 C 0.9439(3) 0.58167(19) 0.14023(10) 0.0600(10) Uani 1 1 d . . . . .
H21 H 0.955464 0.569387 0.114377 0.072 Uiso 1 1 calc R U . . .
C172 C 1.6473(3) 0.01391(19) 0.30476(10) 0.0572(9) Uani 1 1 d . . . . .
H172 H 1.625958 -0.008349 0.324258 0.069 Uiso 1 1 calc R U . . .
C146 C 1.3597(3) 0.84989(18) 0.52380(10) 0.0563(9) Uani 1 1 d . . . . .
C154 C 1.3866(6) 0.6472(4) 0.3404(3) 0.1487(13) Uani 1 1 d . . . . .
H154 H 1.361906 0.683911 0.340229 0.178 Uiso 1 1 calc R U . . .
C84 C 0.9042(3) 0.59613(19) 0.38760(10) 0.0543(8) Uani 1 1 d . . . . .
H84 H 0.883555 0.634738 0.394999 0.065 Uiso 1 1 calc R U . . .
C187 C 1.4962(2) 0.01687(18) 0.18402(11) 0.0527(8) Uani 1 1 d . . . . .
H187 H 1.534208 0.048319 0.174031 0.063 Uiso 1 1 calc R U . . .
C174 C 1.7265(2) -0.07969(18) 0.28081(10) 0.0534(8) Uani 1 1 d . . . . .
C240 C 0.5752(2) 0.71485(19) -0.10546(11) 0.0562(9) Uani 1 1 d . . . . .
H24A H 0.574509 0.744428 -0.123552 0.084 Uiso 1 1 calc R U . . .
H24B H 0.529848 0.718615 -0.088410 0.084 Uiso 1 1 calc R U . . .
H24C H 0.566831 0.670157 -0.119598 0.084 Uiso 1 1 calc R U . . .
C104 C 0.4363(2) 0.6506(2) 0.57848(11) 0.0587(9) Uani 1 1 d . . . . .
H10G H 0.403843 0.607345 0.566902 0.088 Uiso 1 1 calc R U . . .
H10H H 0.432306 0.680715 0.561032 0.088 Uiso 1 1 calc R U . . .
H10I H 0.413635 0.665851 0.602689 0.088 Uiso 1 1 calc R U . . .
C66 C 1.3070(2) -0.07927(19) 0.09856(12) 0.0572(9) Uani 1 1 d . . . . .
H66A H 1.318735 -0.122095 0.088589 0.086 Uiso 1 1 calc R U . . .
H66B H 1.330982 -0.064658 0.125089 0.086 Uiso 1 1 calc R U . . .
H66C H 1.332294 -0.048277 0.082947 0.086 Uiso 1 1 calc R U . . .
C98 C 0.6143(3) 0.83312(19) 0.62357(11) 0.0575(9) Uani 1 1 d . . . . .
H98 H 0.592878 0.871504 0.630489 0.069 Uiso 1 1 calc R U . . .
C54 C 1.0369(3) 0.05489(18) 0.25119(11) 0.0582(9) Uani 1 1 d . . . . .
H54 H 1.056188 0.091787 0.270820 0.070 Uiso 1 1 calc R U . . .
C22 C 0.9603(3) 0.54353(18) 0.16702(10) 0.0585(10) Uani 1 1 d . . . . .
H22 H 0.981850 0.505574 0.158890 0.070 Uiso 1 1 calc R U . . .
C94 C 0.8535(2) 0.7493(2) 0.65309(10) 0.0589(9) Uani 1 1 d . . . . .
H94A H 0.836254 0.774149 0.676163 0.088 Uiso 1 1 calc R U . . .
H94B H 0.914314 0.751138 0.655891 0.088 Uiso 1 1 calc R U . . .
H94C H 0.823325 0.703976 0.649442 0.088 Uiso 1 1 calc R U . . .
C111 C 0.5632(3) 0.6497(2) 0.51650(10) 0.0609(10) Uani 1 1 d . . . . .
H111 H 0.544009 0.689338 0.519749 0.073 Uiso 1 1 calc R U . . .
C65 C 1.1729(3) -0.1111(2) 0.05439(11) 0.0601(9) Uani 1 1 d . . . . .
H65A H 1.111204 -0.121376 0.053371 0.090 Uiso 1 1 calc R U . . .
H65B H 1.193560 -0.150562 0.044639 0.090 Uiso 1 1 calc R U . . .
H65C H 1.191073 -0.078502 0.038631 0.090 Uiso 1 1 calc R U . . .
C186 C 1.5084(3) -0.04727(18) 0.17944(11) 0.0567(9) Uani 1 1 d . . . . .
H186 H 1.555779 -0.057882 0.166918 0.068 Uiso 1 1 calc R U . . .
C136 C 1.2430(3) 0.7401(2) 0.65560(10) 0.0585(9) Uani 1 1 d . . . . .
H13A H 1.240980 0.771375 0.679016 0.088 Uiso 1 1 calc R U . . .
H13B H 1.298091 0.750579 0.645347 0.088 Uiso 1 1 calc R U . . .
H13C H 1.234509 0.696235 0.661417 0.088 Uiso 1 1 calc R U . . .
C179 C 1.5599(3) -0.16992(17) 0.19620(10) 0.0591(9) Uani 1 1 d . . . . .
C18 C 0.8008(3) 0.8484(2) 0.07291(13) 0.0657(11) Uani 1 1 d . . . . .
H18 H 0.756936 0.872080 0.073214 0.079 Uiso 1 1 calc R U . . .
C190 C 1.3816(3) -0.07874(19) 0.21081(13) 0.0646(10) Uani 1 1 d . . . . .
H190 H 1.341770 -0.110591 0.219617 0.077 Uiso 1 1 calc R U . . .
C189 C 1.3694(3) -0.01445(19) 0.21573(14) 0.0652(10) Uani 1 1 d . . . . .
H189 H 1.321197 -0.003997 0.227553 0.078 Uiso 1 1 calc R U . . .
C110 C 0.5909(3) 0.6256(2) 0.48081(10) 0.0652(11) Uani 1 1 d . . . . .
H110 H 0.588648 0.648567 0.460376 0.078 Uiso 1 1 calc R U . . .
C143 C 1.3625(3) 0.90528(18) 0.55947(11) 0.0614(10) Uani 1 1 d . . . . .
C215 C 1.0297(3) 0.60475(19) -0.09877(10) 0.0626(10) Uani 1 1 d . . . . .
H21A H 1.010665 0.625479 -0.119056 0.094 Uiso 1 1 calc R U . . .
H21B H 0.991745 0.562798 -0.099522 0.094 Uiso 1 1 calc R U . . .
H21C H 1.087021 0.598038 -0.102636 0.094 Uiso 1 1 calc R U . . .
C206 C 1.1673(3) 0.5716(2) 0.10159(11) 0.0694(12) Uani 1 1 d . . . . .
H206 H 1.155293 0.613924 0.106333 0.083 Uiso 1 1 calc R U . . .
C141 C 1.2831(3) 0.89056(19) 0.58245(10) 0.0594(9) Uani 1 1 d . . . . .
C182 C 1.4657(3) -0.16889(18) 0.18457(11) 0.0626(10) Uani 1 1 d . . . . .
C173 C 1.6232(3) 0.07299(19) 0.30146(10) 0.0551(8) Uani 1 1 d . . . . .
H173 H 1.587397 0.090136 0.319163 0.066 Uiso 1 1 calc R U . . .
C214 C 0.9345(2) 0.6520(2) -0.05128(15) 0.0678(11) Uani 1 1 d . . . . .
H21D H 0.903026 0.608074 -0.050917 0.102 Uiso 1 1 calc R U . . .
H21E H 0.909128 0.669196 -0.071686 0.102 Uiso 1 1 calc R U . . .
H21F H 0.932424 0.680079 -0.026584 0.102 Uiso 1 1 calc R U . . .
C223 C 1.3411(3) 0.7559(3) -0.10299(12) 0.0710(12) Uani 1 1 d . . . . .
H22A H 1.309740 0.710894 -0.109597 0.106 Uiso 1 1 calc R U . . .
H22B H 1.401607 0.756751 -0.103769 0.106 Uiso 1 1 calc R U . . .
H22C H 1.323532 0.780820 -0.121385 0.106 Uiso 1 1 calc R U . . .
C17 C 0.8037(3) 0.8078(2) 0.09958(14) 0.0730(13) Uani 1 1 d . . . . .
H17 H 0.762749 0.805298 0.117821 0.088 Uiso 1 1 calc R U . . .
C56 C 1.1508(3) -0.1130(2) 0.25425(12) 0.0635(10) Uani 1 1 d . . . . .
H56A H 1.169439 -0.154097 0.253419 0.095 Uiso 1 1 calc R U . . .
H56B H 1.133093 -0.098642 0.279756 0.095 Uiso 1 1 calc R U . . .
H56C H 1.197475 -0.080065 0.248731 0.095 Uiso 1 1 calc R U . . .
C181 C 1.7294(3) -0.1692(2) 0.22072(12) 0.0651(10) Uani 1 1 d . . . . .
H181 H 1.786465 -0.168708 0.228163 0.078 Uiso 1 1 calc R U . . .
C151 C 1.4246(3) 0.8158(2) 0.51685(12) 0.0681(11) Uani 1 1 d . . . . .
H151 H 1.470092 0.822659 0.535758 0.082 Uiso 1 1 calc R U . . .
C91 C 0.8305(3) 0.7591(2) 0.54435(11) 0.0676(11) Uani 1 1 d . . . . .
H91 H 0.809899 0.797977 0.545672 0.081 Uiso 1 1 calc R U . . .
C175 C 1.6908(3) -0.1086(2) 0.31597(11) 0.0675(11) Uani 1 1 d . . . . .
H17A H 1.630395 -0.108723 0.316183 0.101 Uiso 1 1 calc R U . . .
H17B H 1.720273 -0.081955 0.339739 0.101 Uiso 1 1 calc R U . . .
H17C H 1.699584 -0.153122 0.313868 0.101 Uiso 1 1 calc R U . . .
C95 C 0.8889(3) 0.8494(2) 0.62278(13) 0.0707(11) Uani 1 1 d . . . . .
H95A H 0.947928 0.846187 0.620291 0.106 Uiso 1 1 calc R U . . .
H95B H 0.883290 0.874005 0.648156 0.106 Uiso 1 1 calc R U . . .
H95C H 0.870599 0.871631 0.603091 0.106 Uiso 1 1 calc R U . . .
C57 C 0.9968(3) -0.1718(2) 0.23417(16) 0.0731(12) Uani 1 1 d . . . . .
H57A H 0.976405 -0.152116 0.258010 0.110 Uiso 1 1 calc R U . . .
H57B H 1.014722 -0.211780 0.237639 0.110 Uiso 1 1 calc R U . . .
H57C H 0.951475 -0.181957 0.213632 0.110 Uiso 1 1 calc R U . . .
C205 C 1.2044(4) 0.5512(2) 0.20513(11) 0.0817(16) Uani 1 1 d . . . . .
H205 H 1.199431 0.573392 0.230189 0.098 Uiso 1 1 calc R U . . .
C135 C 1.0853(3) 0.7275(3) 0.64364(12) 0.0725(12) Uani 1 1 d . . . . .
H13D H 1.040119 0.736289 0.627474 0.109 Uiso 1 1 calc R U . . .
H13E H 1.089310 0.754813 0.669081 0.109 Uiso 1 1 calc R U . . .
H13F H 1.072990 0.681711 0.645957 0.109 Uiso 1 1 calc R U . . .
C59 C 1.1017(4) -0.2173(2) 0.17302(14) 0.0779(13) Uani 1 1 d . . . . .
H59 H 1.078596 -0.246504 0.188907 0.094 Uiso 1 1 calc R U . . .
C180 C 1.6887(4) -0.2120(2) 0.18730(13) 0.0782(14) Uani 1 1 d . . . . .
H180 H 1.718100 -0.241239 0.173055 0.094 Uiso 1 1 calc R U . . .
C92 C 0.8422(4) 0.7246(2) 0.50865(12) 0.0751(12) Uani 1 1 d . . . . .
H92 H 0.830643 0.741326 0.486420 0.090 Uiso 1 1 calc R U . . .
C61 C 1.1677(4) -0.1987(2) 0.11389(14) 0.0766(13) Uani 1 1 d . . . . .
H61 H 1.188569 -0.215717 0.090595 0.092 Uiso 1 1 calc R U . . .
C150 C 1.4241(3) 0.7710(2) 0.48223(12) 0.0672(11) Uani 1 1 d . . . . .
H150 H 1.469558 0.749170 0.478340 0.081 Uiso 1 1 calc R U . . .
C262 C 1.6051(4) -0.2116(2) 0.17494(12) 0.0743(13) Uani 1 1 d . . . . .
H262 H 1.579243 -0.239782 0.152109 0.089 Uiso 1 1 calc R U . . .
C224 C 1.3771(3) 0.8580(2) -0.05070(17) 0.0783(13) Uani 1 1 d . . . . .
H22D H 1.436957 0.856288 -0.047708 0.117 Uiso 1 1 calc R U . . .
H22E H 1.360072 0.879621 -0.026552 0.117 Uiso 1 1 calc R U . . .
H22F H 1.368124 0.882286 -0.070891 0.117 Uiso 1 1 calc R U . . .
C138 C 1.1462(3) 0.8617(2) 0.62914(13) 0.0721(12) Uani 1 1 d . . . . .
H138 H 1.101578 0.853280 0.645133 0.086 Uiso 1 1 calc R U . . .
C144 C 1.4411(3) 0.9126(2) 0.58803(12) 0.0716(11) Uani 1 1 d . . . . .
H14A H 1.492661 0.924033 0.575194 0.107 Uiso 1 1 calc R U . . .
H14B H 1.440301 0.871451 0.596714 0.107 Uiso 1 1 calc R U . . .
H14C H 1.439714 0.946815 0.610101 0.107 Uiso 1 1 calc R U . . .
C176 C 1.8248(3) -0.0697(2) 0.28484(15) 0.0748(12) Uani 1 1 d . . . . .
H17D H 1.847276 -0.037007 0.307675 0.112 Uiso 1 1 calc R U . . .
H17E H 1.847887 -0.055092 0.262158 0.112 Uiso 1 1 calc R U . . .
H17F H 1.840763 -0.110861 0.287212 0.112 Uiso 1 1 calc R U . . .
C211 C 1.0813(5) 0.6577(2) 0.01100(11) 0.099(2) Uani 1 1 d . . . . .
H211 H 1.069287 0.700022 0.015697 0.118 Uiso 1 1 calc R U . . .
C209 C 1.0888(4) 0.5615(2) -0.03022(12) 0.0934(19) Uani 1 1 d . . . . .
H209 H 1.082377 0.535579 -0.055118 0.112 Uiso 1 1 calc R U . . .
C148 C 1.2906(3) 0.7916(2) 0.46106(13) 0.0803(14) Uani 1 1 d . . . . .
H148 H 1.244209 0.784237 0.442540 0.096 Uiso 1 1 calc R U . . .
C184 C 1.4074(3) -0.2124(2) 0.20749(16) 0.0822(14) Uani 1 1 d . . . . .
H18A H 1.348408 -0.211499 0.200903 0.123 Uiso 1 1 calc R U . . .
H18B H 1.421195 -0.196131 0.234953 0.123 Uiso 1 1 calc R U . . .
H18C H 1.415804 -0.257114 0.201040 0.123 Uiso 1 1 calc R U . . .
C140 C 1.2358(4) 0.9376(2) 0.59643(13) 0.0747(12) Uani 1 1 d . . . . .
H140 H 1.249952 0.979643 0.590348 0.090 Uiso 1 1 calc R U . . .
C208 C 1.1197(4) 0.5368(2) 0.00052(12) 0.0934(19) Uani 1 1 d . . . . .
H208 H 1.132329 0.494739 -0.004189 0.112 Uiso 1 1 calc R U . . .
C139 C 1.1690(4) 0.9235(3) 0.61893(15) 0.0849(15) Uani 1 1 d . . . . .
H139 H 1.138089 0.955990 0.627589 0.102 Uiso 1 1 calc R U . . .
C147 C 1.2921(3) 0.8354(2) 0.49555(13) 0.0799(14) Uani 1 1 d . . . . .
H147 H 1.245602 0.855925 0.499979 0.096 Uiso 1 1 calc R U . . .
C183 C 1.4426(4) -0.1944(2) 0.14053(14) 0.0915(17) Uani 1 1 d . . . . .
H18D H 1.481332 -0.168501 0.126077 0.137 Uiso 1 1 calc R U . . .
H18E H 1.384632 -0.190656 0.134005 0.137 Uiso 1 1 calc R U . . .
H18F H 1.447275 -0.239986 0.134052 0.137 Uiso 1 1 calc R U . . .
C204 C 1.1851(5) 0.5778(3) 0.17342(12) 0.106(2) Uani 1 1 d . . . . .
H204 H 1.167183 0.618014 0.177144 0.127 Uiso 1 1 calc R U . . .
C212 C 1.1130(5) 0.6332(2) 0.04202(12) 0.104(2) Uani 1 1 d . . . . .
H212 H 1.121357 0.659564 0.066812 0.125 Uiso 1 1 calc R U . . .
C60 C 1.1337(4) -0.2408(2) 0.13834(16) 0.0958(18) Uani 1 1 d . . . . .
H60 H 1.132452 -0.285962 0.131256 0.115 Uiso 1 1 calc R U . . .
O1' O 0.6123(4) 0.7259(3) 0.41731(16) 0.1321(17) Uani 1 1 d . . . . .
C145 C 1.3684(4) 0.9701(2) 0.54423(15) 0.0893(16) Uani 1 1 d . . . . .
H14D H 1.318129 0.967194 0.527250 0.134 Uiso 1 1 calc R U . . .
H14E H 1.418744 0.977501 0.530038 0.134 Uiso 1 1 calc R U . . .
H14F H 1.372068 1.006113 0.565835 0.134 Uiso 1 1 calc R U . . .
N1' N 0.7172(5) 0.8172(3) 0.43361(19) 0.130(2) Uani 1 1 d . . . . .
C8' C 0.6718(5) 0.7637(3) 0.40699(19) 0.1005(18) Uani 1 1 d . . . . .
C1' C 0.5944(7) 0.6982(4) 0.2637(2) 0.179(5) Uani 1 1 d . . . . .
H1'A H 0.623260 0.696847 0.240046 0.269 Uiso 1 1 calc R U . . .
H1'B H 0.559420 0.731009 0.265375 0.269 Uiso 1 1 calc R U . . .
H1'C H 0.558575 0.655590 0.263626 0.269 Uiso 1 1 calc R U . . .
C3' C 0.7446(5) 0.7144(2) 0.29091(15) 0.116(2) Uani 1 1 d G . . . .
H3' H 0.759515 0.702952 0.265510 0.139 Uiso 1 1 calc R U . . .
C1 C 0.6593(4) 0.71535(19) 0.29789(11) 0.155(5) Uani 1 1 d G . . . .
C7' C 0.6370(3) 0.73241(19) 0.33586(14) 0.109(2) Uani 1 1 d G . . . .
H7' H 0.579915 0.733063 0.340533 0.130 Uiso 1 1 calc R U . . .
C6' C 0.6999(4) 0.7485(2) 0.36686(11) 0.1043(19) Uani 1 1 d G . . . .
C5' C 0.7851(3) 0.7475(2) 0.35988(19) 0.131(3) Uani 1 1 d G . . . .
H5' H 0.827229 0.758265 0.380614 0.157 Uiso 1 1 calc R U . . .
C4' C 0.8075(3) 0.7304(2) 0.3219(2) 0.169(4) Uani 1 1 d G . . . .
H4' H 0.864526 0.729791 0.317239 0.203 Uiso 1 1 calc R U . . .
C11' C 0.7737(6) 0.8748(4) 0.4230(3) 0.134(3) Uani 1 1 d . . . . .
H11D H 0.752436 0.914409 0.432877 0.161 Uiso 1 1 calc R U . . .
H11E H 0.772039 0.869414 0.394806 0.161 Uiso 1 1 calc R U . . .
C9' C 0.6946(7) 0.8234(4) 0.4756(3) 0.138(3) Uani 1 1 d . . . . .
H9'A H 0.666930 0.780233 0.480256 0.166 Uiso 1 1 calc R U . . .
H9'B H 0.746988 0.838495 0.492789 0.166 Uiso 1 1 calc R U . . .
C10' C 0.6411(10) 0.8668(7) 0.4840(6) 0.261(9) Uani 1 1 d . . . . .
H10J H 0.586892 0.849524 0.469016 0.391 Uiso 1 1 calc R U . . .
H10K H 0.666631 0.908631 0.477631 0.391 Uiso 1 1 calc R U . . .
H10L H 0.632172 0.872667 0.511348 0.391 Uiso 1 1 calc R U . . .
C6" C 0.6446(5) -0.0038(3) 0.10065(18) 0.1017(19) Uani 1 1 d . . . . .
H6"A H 0.591227 0.007982 0.109015 0.122 Uiso 1 1 calc R U . . .
H6"B H 0.659321 0.016012 0.078070 0.122 Uiso 1 1 calc R U . . .
C7" C 0.5626(4) -0.1008(4) 0.06105(18) 0.1016(18) Uani 1 1 d . . . . .
H7"A H 0.567306 -0.077304 0.039357 0.122 Uiso 1 1 calc R U . . .
H7"B H 0.508190 -0.097620 0.072060 0.122 Uiso 1 1 calc R U . . .
C5" C 0.7123(5) 0.0233(4) 0.1320(2) 0.141(3) Uani 1 1 d . . . . .
H5"A H 0.750951 -0.006582 0.132159 0.212 Uiso 1 1 calc R U . . .
H5"B H 0.687120 0.029160 0.156553 0.212 Uiso 1 1 calc R U . . .
H5"C H 0.743354 0.065370 0.127842 0.212 Uiso 1 1 calc R U . . .
C8" C 0.5658(4) -0.1719(5) 0.0470(3) 0.158(4) Uani 1 1 d . . . . .
H8"A H 0.570920 -0.193025 0.069029 0.237 Uiso 1 1 calc R U . . .
H8"B H 0.614552 -0.174504 0.031906 0.237 Uiso 1 1 calc R U . . .
H8"C H 0.514015 -0.193724 0.031080 0.237 Uiso 1 1 calc R U . . .
C277 C 0.8714(9) 0.8839(7) 0.4403(5) 0.261(8) Uani 1 1 d . . . . .
H27A H 0.908896 0.886155 0.419459 0.392 Uiso 1 1 calc R U . . .
H27B H 0.877171 0.846940 0.452261 0.392 Uiso 1 1 calc R U . . .
H27C H 0.886597 0.924085 0.459358 0.392 Uiso 1 1 calc R U . . .
N247 N 1.0495(9) 0.8482(5) 0.4949(3) 0.1487(13) Uani 0.5 1 d D . P A -1
C250 C 1.0336(12) 0.7736(6) 0.4924(4) 0.1487(13) Uani 0.5 1 d D . P A -1
H25A H 1.079461 0.756182 0.479525 0.178 Uiso 0.5 1 calc R U P A -1
H25B H 0.979740 0.752954 0.477099 0.178 Uiso 0.5 1 calc R U P A -1
C7 C 1.2973(7) 1.0022(8) 0.4340(5) 0.1487(13) Uani 0.5 1 d D . P A -1
H7A H 1.316185 1.041861 0.453218 0.223 Uiso 0.5 1 calc R U P A -1
H7B H 1.322206 1.007993 0.409916 0.223 Uiso 0.5 1 calc R U P A -1
H7C H 1.314980 0.965748 0.442978 0.223 Uiso 0.5 1 calc R U P A -1
C254 C 1.0086(12) 0.9710(7) 0.5105(6) 0.1487(13) Uani 0.5 1 d D . P A -1
H25C H 0.961965 0.966982 0.491179 0.223 Uiso 0.5 1 calc R U P A -1
H25D H 1.060999 0.993071 0.501756 0.223 Uiso 0.5 1 calc R U P A -1
H25E H 0.996951 0.996331 0.534664 0.223 Uiso 0.5 1 calc R U P A -1
C251 C 1.0173(12) 0.9054(6) 0.5162(5) 0.1487(13) Uani 0.5 1 d D . P A -1
H25F H 1.049662 0.914655 0.541485 0.178 Uiso 0.5 1 calc R U P A -1
H25G H 0.959270 0.885347 0.520982 0.178 Uiso 0.5 1 calc R U P A -1
C3 C 1.1855(7) 0.9859(4) 0.4263(3) 0.1487(13) Uani 0.5 1 d G . P A -1
C6 C 1.1530(7) 0.9379(5) 0.4478(2) 0.1487(13) Uani 0.5 1 d DG . P A -1
H6 H 1.168368 0.944704 0.474411 0.178 Uiso 0.5 1 calc R U P A -1
C4 C 1.0976(7) 0.8798(4) 0.4294(3) 0.1487(13) Uani 0.5 1 d DG . P A -1
C2 C 1.0747(7) 0.8697(4) 0.3895(3) 0.1487(13) Uani 0.5 1 d DG . P A -1
H2 H 1.037558 0.830816 0.377240 0.178 Uiso 0.5 1 calc R U P A -1
C275 C 1.1072(7) 0.9177(5) 0.3681(2) 0.1487(13) Uani 0.5 1 d G . P A -1
H275 H 1.091836 0.910924 0.341480 0.178 Uiso 0.5 1 calc R U P A -1
C276 C 1.1626(7) 0.9758(5) 0.3865(3) 0.1487(13) Uani 0.5 1 d DG . P A -1
H276 H 1.184380 1.007923 0.372187 0.178 Uiso 0.5 1 calc R U P A -1
O248 O 1.0490(8) 0.7617(4) 0.4352(3) 0.1487(13) Uani 0.5 1 d D . P A -1
C246 C 1.0633(11) 0.8253(5) 0.4519(3) 0.1487(13) Uani 0.5 1 d D . P A -1
C273 C 1.0300(12) 0.7581(9) 0.5304(4) 0.1487(13) Uani 0.5 1 d D . P . .
H27D H 1.080297 0.741897 0.536780 0.223 Uiso 0.5 1 calc R U P A .
H27E H 0.979526 0.724716 0.531034 0.223 Uiso 0.5 1 calc R U P . .
H27F H 1.027608 0.797205 0.548993 0.223 Uiso 0.5 1 calc R U P . .
O8 O 1.4366(5) 0.9160(3) 0.34980(18) 0.154(2) Uani 1 1 d . . . . .
C5 C 1.4402(7) 0.8493(5) 0.3528(3) 0.162(4) Uani 1 1 d . . . . .
H5A H 1.462572 0.827686 0.329695 0.194 Uiso 1 1 calc R U . . .
H5B H 1.383010 0.824403 0.355189 0.194 Uiso 1 1 calc R U . . .
C247 C 1.3781(10) 0.9179(6) 0.3199(3) 0.202(6) Uani 1 1 d . . . . .
H24D H 1.323733 0.888947 0.322287 0.242 Uiso 1 1 calc R U . . .
H24E H 1.398931 0.901835 0.295068 0.242 Uiso 1 1 calc R U . . .
C248 C 1.4992(7) 0.8517(5) 0.3891(3) 0.161(4) Uani 1 1 d . . . . .
H24F H 1.550551 0.884825 0.389532 0.242 Uiso 1 1 calc R U . . .
H24G H 1.514195 0.809318 0.388327 0.242 Uiso 1 1 calc R U . . .
H24H H 1.469967 0.862654 0.412079 0.242 Uiso 1 1 calc R U . . .
C249 C 1.3640(12) 0.9881(5) 0.3209(3) 0.268(10) Uani 1 1 d . . . . .
H24I H 1.353026 0.994546 0.294762 0.401 Uiso 1 1 calc R U . . .
H24J H 1.414453 1.019362 0.333063 0.401 Uiso 1 1 calc R U . . .
H24K H 1.315580 0.994570 0.335611 0.401 Uiso 1 1 calc R U . . .
C8 C 1.1746(9) 0.6989(6) 0.2770(4) 0.1020(11) Uani 0.5 1 d . . P . .
H8A H 1.126608 0.696199 0.258259 0.122 Uiso 0.5 1 calc R U P . .
H8B H 1.171791 0.655393 0.283510 0.122 Uiso 0.5 1 calc R U P . .
C255 C 1.0982(10) 0.7241(6) 0.3254(4) 0.1020(11) Uani 0.5 1 d . . P . .
H25H H 1.083301 0.676237 0.322102 0.122 Uiso 0.5 1 calc R U P . .
H25I H 1.052330 0.737483 0.311523 0.122 Uiso 0.5 1 calc R U P . .
C253 C 1.2551(9) 0.7193(6) 0.2601(4) 0.1020(11) Uani 0.5 1 d . . P . .
H25J H 1.243380 0.731644 0.235490 0.153 Uiso 0.5 1 calc R U P . .
H25K H 1.284934 0.683269 0.256144 0.153 Uiso 0.5 1 calc R U P . .
H25L H 1.290096 0.756481 0.277468 0.153 Uiso 0.5 1 calc R U P . .
C256 C 1.0944(10) 0.7524(6) 0.3703(3) 0.1020(11) Uani 0.5 1 d . . P . .
H25M H 1.035424 0.749399 0.376204 0.153 Uiso 0.5 1 calc R U P . .
H25N H 1.124011 0.797912 0.376328 0.153 Uiso 0.5 1 calc R U P . .
H25O H 1.121392 0.727067 0.385675 0.153 Uiso 0.5 1 calc R U P . .
O1 O 1.1701(6) 0.7389(4) 0.3063(2) 0.1020(11) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N4 C41 1.348(4) . ?
N4 C27 1.334(4) . ?
N13 C198 1.339(4) . ?
N13 C120 1.338(4) . ?
N10 C78 1.349(4) . ?
N10 C79 1.336(4) . ?
N3 C41 1.335(4) . ?
N3 C119 1.336(4) . ?
N14 C198 1.341(4) . ?
N14 C199 1.331(4) . ?
N5 C27 1.338(4) . ?
N5 C119 1.336(4) . ?
N11 C26 1.333(4) . ?
N11 C78 1.337(4) . ?
N15 C199 1.337(4) . ?
N15 C120 1.342(4) . ?
N12 C26 1.346(4) . ?
N12 C79 1.340(4) . ?
N19 C160 1.337(4) . ?
N19 C238 1.328(4) . ?
N18 C159 1.337(4) . ?
N18 C238 1.339(4) . ?
N20 C160 1.340(4) . ?
N20 C159 1.341(4) . ?
N2 C73 1.272(4) . ?
N2 C70 1.421(4) . ?
N8 C35 1.421(4) . ?
N8 C34 1.267(4) . ?
N21 C167 1.266(4) . ?
N21 C168 1.400(4) . ?
N22 C191 1.267(4) . ?
N22 C188 1.414(4) . ?
N1 C48 1.265(4) . ?
N1 C49 1.419(4) . ?
N16 C128 1.411(4) . ?
N16 C127 1.269(4) . ?
N24 C228 1.404(4) . ?
N24 C231 1.256(5) . ?
N23 C207 1.424(4) . ?
N23 C206 1.224(5) . ?
N9 C19 1.265(4) . ?
N9 C16 1.417(4) . ?
N6 C109 1.433(4) . ?
N6 C112 1.264(5) . ?
N7 C86 1.263(5) . ?
N7 C87 1.415(4) . ?
O266 C6" 1.377(6) . ?
O266 C7" 1.428(7) . ?
C195 C198 1.480(4) . ?
C195 C194 1.408(4) . ?
C195 C196 1.385(4) . ?
C41 C42 1.477(4) . ?
N17 C152 1.259(5) . ?
N17 C149 1.407(4) . ?
C77 C78 1.473(4) . ?
C77 C76 1.395(4) . ?
C77 C252 1.403(4) . ?
C42 C47 1.394(4) . ?
C42 C43 1.393(4) . ?
C26 C23 1.486(4) . ?
C27 C28 1.488(4) . ?
C121 C120 1.479(4) . ?
C121 C122 1.392(4) . ?
C121 C126 1.384(4) . ?
C79 C80 1.474(4) . ?
C9 H9 0.9300 . ?
C9 C241 1.390(4) . ?
C9 C242 1.400(4) . ?
C192 C193 1.401(4) . ?
C192 C197 1.400(4) . ?
C192 C191 1.471(4) . ?
C199 C200 1.490(4) . ?
C216 C217 1.391(4) . ?
C216 C221 1.389(4) . ?
C216 C213 1.527(4) . ?
C161 C166 1.394(4) . ?
C161 C160 1.477(4) . ?
C161 C162 1.397(4) . ?
C116 C119 1.479(4) . ?
C116 C117 1.400(4) . ?
C116 C115 1.385(4) . ?
C194 H194 0.9300 . ?
C194 C193 1.368(4) . ?
C74 C73 1.470(4) . ?
C74 C263 1.385(4) . ?
C74 C75 1.399(4) . ?
C241 C239 1.541(4) . ?
C241 C243 1.385(4) . ?
C193 H193 0.9300 . ?
C13 C10 1.532(4) . ?
C13 C14 1.382(4) . ?
C13 C18 1.388(5) . ?
C38 C239 1.535(4) . ?
C38 C37 1.382(4) . ?
C38 C39 1.395(4) . ?
C166 H166 0.9300 . ?
C166 C165 1.368(4) . ?
C10 C242 1.532(4) . ?
C10 C11 1.542(4) . ?
C10 C12 1.537(4) . ?
C73 H73 0.9300 . ?
C67 C64 1.536(4) . ?
C67 C68 1.386(5) . ?
C67 C72 1.391(5) . ?
C28 C33 1.393(4) . ?
C28 C29 1.397(4) . ?
C210 C213 1.533(4) . ?
C210 C211 1.349(5) . ?
C210 C209 1.361(5) . ?
C242 C244 1.394(4) . ?
C159 C156 1.483(4) . ?
C162 H162 0.9300 . ?
C162 C163 1.372(5) . ?
C76 H76 0.9300 . ?
C76 C75 1.387(4) . ?
C70 C71 1.395(4) . ?
C70 C69 1.372(5) . ?
C220 C221 1.389(5) . ?
C220 C219 1.394(4) . ?
C220 C222 1.531(5) . ?
C164 C167 1.455(5) . ?
C164 C165 1.400(4) . ?
C164 C163 1.402(5) . ?
C80 C81 1.384(5) . ?
C80 C85 1.406(5) . ?
C239 C102 1.539(4) . ?
C239 C240 1.536(4) . ?
C217 H217 0.9300 . ?
C217 C218 1.386(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.384(4) . ?
C196 H196 0.9300 . ?
C196 C197 1.381(4) . ?
C45 C46 1.402(4) . ?
C45 C44 1.385(5) . ?
C45 C48 1.471(4) . ?
C200 C201 1.386(4) . ?
C200 C205 1.388(5) . ?
C35 C36 1.390(4) . ?
C35 C40 1.394(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.374(4) . ?
C221 H221 0.9300 . ?
C238 C235 1.486(4) . ?
C252 H252 0.9300 . ?
C252 C263 1.377(4) . ?
C23 C24 1.398(4) . ?
C23 C22 1.392(5) . ?
C124 C123 1.398(4) . ?
C124 C127 1.457(4) . ?
C124 C125 1.393(5) . ?
C117 H117 0.9300 . ?
C117 C118 1.374(4) . ?
C197 H197 0.9300 . ?
C167 H167 0.9300 . ?
C31 C34 1.466(4) . ?
C31 C30 1.395(5) . ?
C31 C32 1.397(4) . ?
C235 C236 1.394(5) . ?
C235 C234 1.386(5) . ?
C46 H46 0.9300 . ?
C165 H165 0.9300 . ?
C34 H34 0.9300 . ?
C123 H123 0.9300 . ?
C123 C122 1.384(4) . ?
C156 C155 1.386(5) . ?
C156 C158 1.392(5) . ?
C128 C133 1.384(5) . ?
C128 C129 1.395(5) . ?
C263 H263 0.9300 . ?
C101 H101 0.9300 . ?
C101 C96 1.393(5) . ?
C101 C100 1.384(5) . ?
C96 C93 1.528(5) . ?
C96 C97 1.393(7) . ?
C106 C103 1.542(4) . ?
C106 C107 1.377(5) . ?
C106 C111 1.379(5) . ?
C168 C169 1.407(5) . ?
C168 C173 1.378(5) . ?
C20 C19 1.467(5) . ?
C20 C25 1.394(5) . ?
C20 C21 1.385(5) . ?
C75 H75 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.379(4) . ?
C122 H122 0.9300 . ?
C163 H163 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.389(5) . ?
C232 C237 1.384(5) . ?
C232 C231 1.474(4) . ?
C232 C233 1.395(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(5) . ?
C207 C208 1.349(5) . ?
C207 C212 1.351(6) . ?
C127 H127 0.9300 . ?
C213 C215 1.542(5) . ?
C213 C214 1.545(5) . ?
C126 H126 0.9300 . ?
C126 C125 1.380(4) . ?
C36 H36 0.9300 . ?
C225 C230 1.396(5) . ?
C225 C222 1.533(5) . ?
C225 C226 1.391(5) . ?
C228 C229 1.384(4) . ?
C228 C227 1.396(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.376(4) . ?
C63 H63 0.9300 . ?
C63 C62 1.377(5) . ?
C63 C58 1.402(5) . ?
C100 C103 1.534(5) . ?
C100 C99 1.395(5) . ?
C219 H219 0.9300 . ?
C219 C218 1.378(5) . ?
C19 H19 0.9300 . ?
C171 C170 1.399(5) . ?
C171 C172 1.375(5) . ?
C171 C174 1.534(5) . ?
C237 H237 0.9300 . ?
C237 C236 1.385(5) . ?
C131 C132 1.378(5) . ?
C131 C130 1.383(5) . ?
C131 C134 1.530(4) . ?
C81 H81 0.9300 . ?
C81 C82 1.397(5) . ?
C201 H201 0.9300 . ?
C201 C202 1.371(4) . ?
C83 C82 1.381(5) . ?
C83 C86 1.474(4) . ?
C83 C84 1.396(5) . ?
C109 C108 1.372(5) . ?
C109 C110 1.387(5) . ?
C191 H191 0.9300 . ?
C218 H218 0.9300 . ?
C115 H115 0.9300 . ?
C115 C114 1.388(5) . ?
C202 H202 0.9300 . ?
C202 C203 1.374(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C230 H230 0.9300 . ?
C230 C229 1.374(5) . ?
C40 H40 0.9300 . ?
C48 H48 0.9300 . ?
C16 C15 1.381(5) . ?
C16 C17 1.394(5) . ?
C113 C118 1.393(5) . ?
C113 C114 1.385(5) . ?
C113 C112 1.461(4) . ?
C103 C105 1.531(5) . ?
C103 C104 1.531(5) . ?
C236 H236 0.9300 . ?
C229 H229 0.9300 . ?
C25 H25 0.9300 . ?
C64 C62 1.546(5) . ?
C64 C66 1.528(5) . ?
C64 C65 1.544(5) . ?
C62 C61 1.394(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.370(5) . ?
C243 H243 0.9300 . ?
C243 C245 1.377(5) . ?
C32 H32 0.9300 . ?
C118 H118 0.9300 . ?
C133 H133 0.9300 . ?
C133 C132 1.392(5) . ?
C71 H71 0.9300 . ?
C71 C72 1.374(5) . ?
C188 C187 1.390(5) . ?
C188 C189 1.386(5) . ?
C231 H231 0.9300 . ?
C155 H155 0.9300 . ?
C155 C154 1.372(11) . ?
C69 H69 0.9300 . ?
C69 C68 1.386(5) . ?
C234 H234 0.9300 . ?
C234 C233 1.375(5) . ?
C132 H132 0.9300 . ?
C58 C55 1.519(5) . ?
C58 C59 1.389(5) . ?
C130 H130 0.9300 . ?
C130 C129 1.380(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(5) . ?
C90 C93 1.533(5) . ?
C90 C89 1.383(5) . ?
C90 C91 1.388(5) . ?
C153 C152 1.469(5) . ?
C153 C157 1.370(5) . ?
C153 C154 1.399(10) . ?
C52 C55 1.546(4) . ?
C52 C51 1.381(5) . ?
C52 C53 1.390(5) . ?
C68 H68 0.9300 . ?
C222 C223 1.529(5) . ?
C222 C224 1.553(6) . ?
C49 C50 1.390(5) . ?
C49 C54 1.379(5) . ?
C93 C94 1.531(5) . ?
C93 C95 1.553(6) . ?
C152 H152 0.9300 . ?
C134 C137 1.521(6) . ?
C134 C136 1.544(5) . ?
C134 C135 1.542(5) . ?
C55 C56 1.554(6) . ?
C55 C57 1.547(5) . ?
C72 H72 0.9300 . ?
C158 H158 0.9300 . ?
C158 C157 1.384(5) . ?
C29 H29 0.9300 . ?
C82 H82 0.9300 . ?
C43 H43 0.9300 . ?
C85 H85 0.9300 . ?
C85 C84 1.367(5) . ?
C51 H51 0.9300 . ?
C51 C50 1.391(5) . ?
C50 H50 0.9300 . ?
C142 H142 0.9300 . ?
C142 C137 1.397(5) . ?
C142 C141 1.385(6) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C97 H97 0.9300 . ?
C97 C98 1.383(8) . ?
C99 H99 0.9300 . ?
C99 C98 1.378(6) . ?
C86 H86 0.9300 . ?
C203 C206 1.462(5) . ?
C203 C204 1.410(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C244 H244 0.9300 . ?
C244 C245 1.388(5) . ?
C185 C186 1.396(6) . ?
C185 C190 1.391(6) . ?
C185 C182 1.543(5) . ?
C89 H89 0.9300 . ?
C89 C88 1.386(11) . ?
C227 H227 0.9300 . ?
C227 C226 1.372(5) . ?
C107 H107 0.9300 . ?
C107 C108 1.401(5) . ?
C226 H226 0.9300 . ?
C157 H157 0.9300 . ?
C125 H125 0.9300 . ?
C87 C88 1.404(10) . ?
C87 C92 1.379(6) . ?
C129 H129 0.9300 . ?
C170 H170 0.9300 . ?
C170 C169 1.373(5) . ?
C114 H114 0.9300 . ?
C137 C138 1.403(5) . ?
C233 H233 0.9300 . ?
C112 H112 0.9300 . ?
C108 H108 0.9300 . ?
C105 H10D 0.9600 . ?
C105 H10E 0.9600 . ?
C105 H10F 0.9600 . ?
C88 H88 0.9300 . ?
C178 H178 0.9300 . ?
C178 C177 1.374(5) . ?
C178 C179 1.404(5) . ?
C149 C150 1.382(6) . ?
C149 C148 1.384(6) . ?
C15 H15 0.9300 . ?
C245 H245 0.9300 . ?
C177 C174 1.546(5) . ?
C177 C181 1.376(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.395(5) . ?
C169 H169 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.380(5) . ?
C172 H172 0.9300 . ?
C172 C173 1.386(5) . ?
C146 C143 1.538(5) . ?
C146 C151 1.371(6) . ?
C146 C147 1.377(6) . ?
C154 H154 0.9300 . ?
C84 H84 0.9300 . ?
C187 H187 0.9300 . ?
C187 C186 1.377(5) . ?
C174 C175 1.543(5) . ?
C174 C176 1.532(6) . ?
C240 H24A 0.9600 . ?
C240 H24B 0.9600 . ?
C240 H24C 0.9600 . ?
C104 H10G 0.9600 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C98 H98 0.9300 . ?
C54 H54 0.9300 . ?
C22 H22 0.9300 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C111 H111 0.9300 . ?
C111 C110 1.382(5) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C186 H186 0.9300 . ?
C136 H13A 0.9600 . ?
C136 H13B 0.9600 . ?
C136 H13C 0.9600 . ?
C179 C182 1.540(6) . ?
C179 C262 1.375(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.372(5) . ?
C190 H190 0.9300 . ?
C190 C189 1.380(5) . ?
C189 H189 0.9300 . ?
C110 H110 0.9300 . ?
C143 C141 1.533(6) . ?
C143 C144 1.531(6) . ?
C143 C145 1.530(6) . ?
C215 H21A 0.9600 . ?
C215 H21B 0.9600 . ?
C215 H21C 0.9600 . ?
C206 H206 0.9300 . ?
C141 C140 1.387(6) . ?
C182 C184 1.523(7) . ?
C182 C183 1.539(6) . ?
C173 H173 0.9300 . ?
C214 H21D 0.9600 . ?
C214 H21E 0.9600 . ?
C214 H21F 0.9600 . ?
C223 H22A 0.9600 . ?
C223 H22B 0.9600 . ?
C223 H22C 0.9600 . ?
C17 H17 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C181 H181 0.9300 . ?
C181 C180 1.387(7) . ?
C151 H151 0.9300 . ?
C151 C150 1.391(5) . ?
C91 H91 0.9300 . ?
C91 C92 1.365(5) . ?
C175 H17A 0.9600 . ?
C175 H17B 0.9600 . ?
C175 H17C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C205 H205 0.9300 . ?
C205 C204 1.373(6) . ?
C135 H13D 0.9600 . ?
C135 H13E 0.9600 . ?
C135 H13F 0.9600 . ?
C59 H59 0.9300 . ?
C59 C60 1.381(7) . ?
C180 H180 0.9300 . ?
C180 C262 1.381(7) . ?
C92 H92 0.9300 . ?
C61 H61 0.9300 . ?
C61 C60 1.385(7) . ?
C150 H150 0.9300 . ?
C262 H262 0.9300 . ?
C224 H22D 0.9600 . ?
C224 H22E 0.9600 . ?
C224 H22F 0.9600 . ?
C138 H138 0.9300 . ?
C138 C139 1.387(8) . ?
C144 H14A 0.9600 . ?
C144 H14B 0.9600 . ?
C144 H14C 0.9600 . ?
C176 H17D 0.9600 . ?
C176 H17E 0.9600 . ?
C176 H17F 0.9600 . ?
C211 H211 0.9300 . ?
C211 C212 1.393(6) . ?
C209 H209 0.9300 . ?
C209 C208 1.381(5) . ?
C148 H148 0.9300 . ?
C148 C147 1.375(6) . ?
C184 H18A 0.9600 . ?
C184 H18B 0.9600 . ?
C184 H18C 0.9600 . ?
C140 H140 0.9300 . ?
C140 C139 1.364(8) . ?
C208 H208 0.9300 . ?
C139 H139 0.9300 . ?
C147 H147 0.9300 . ?
C183 H18D 0.9600 . ?
C183 H18E 0.9600 . ?
C183 H18F 0.9600 . ?
C204 H204 0.9300 . ?
C212 H212 0.9300 . ?
C60 H60 0.9300 . ?
O1' C8' 1.220(8) . ?
C145 H14D 0.9600 . ?
C145 H14E 0.9600 . ?
C145 H14F 0.9600 . ?
N1' C8' 1.379(8) . ?
N1' C11' 1.471(10) . ?
N1' C9' 1.512(11) . ?
C8' C6' 1.488(8) . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
C1' C1 1.490(8) . ?
C3' H3' 0.9300 . ?
C3' C1 1.3900 . ?
C3' C4' 1.3900 . ?
C1 C7' 1.3900 . ?
C7' H7' 0.9300 . ?
C7' C6' 1.3900 . ?
C6' C5' 1.3900 . ?
C5' H5' 0.9300 . ?
C5' C4' 1.3900 . ?
C4' H4' 0.9300 . ?
C11' H11D 0.9700 . ?
C11' H11E 0.9700 . ?
C11' C277 1.603(16) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
C9' C10' 1.365(13) . ?
C10' H10J 0.9600 . ?
C10' H10K 0.9600 . ?
C10' H10L 0.9600 . ?
C6" H6"A 0.9700 . ?
C6" H6"B 0.9700 . ?
C6" C5" 1.456(10) . ?
C7" H7"A 0.9700 . ?
C7" H7"B 0.9700 . ?
C7" C8" 1.496(10) . ?
C5" H5"A 0.9600 . ?
C5" H5"B 0.9600 . ?
C5" H5"C 0.9600 . ?
C8" H8"A 0.9600 . ?
C8" H8"B 0.9600 . ?
C8" H8"C 0.9600 . ?
C277 H27A 0.9601 . ?
C277 H27B 0.9601 . ?
C277 H27C 0.9601 . ?
N247 C250 1.520(8) . ?
N247 C251 1.486(8) . ?
N247 C246 1.533(8) . ?
C250 H25A 0.9700 . ?
C250 H25B 0.9700 . ?
C250 C273 1.418(9) . ?
C7 H7A 0.9602 . ?
C7 H7B 0.9602 . ?
C7 H7C 0.9602 . ?
C7 C3 1.741(10) . ?
C254 H25C 0.9601 . ?
C254 H25D 0.9601 . ?
C254 H25E 0.9601 . ?
C254 C251 1.456(8) . ?
C251 H25F 0.9700 . ?
C251 H25G 0.9700 . ?
C3 C6 1.3900 . ?
C3 C276 1.3900 . ?
C6 H6 0.9300 . ?
C6 C4 1.3900 . ?
C4 C2 1.3900 . ?
C4 C246 1.525(6) . ?
C2 H2 0.9300 . ?
C2 C275 1.3900 . ?
C275 H275 0.9300 . ?
C275 C276 1.3900 . ?
C276 H276 0.9300 . ?
O248 C246 1.328(8) . ?
C273 H27D 0.9600 . ?
C273 H27E 0.9600 . ?
C273 H27F 0.9600 . ?
O8 C5 1.433(10) . ?
O8 C247 1.378(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C248 1.529(13) . ?
C247 H24D 0.9700 . ?
C247 H24E 0.9700 . ?
C247 C249 1.524(14) . ?
C248 H24F 0.9600 . ?
C248 H24G 0.9600 . ?
C248 H24H 0.9600 . ?
C249 H24I 0.9600 . ?
C249 H24J 0.9600 . ?
C249 H24K 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C253 1.451(18) . ?
C8 O1 1.218(13) . ?
C255 H25H 0.9700 . ?
C255 H25I 0.9700 . ?
C255 C256 1.583(16) . ?
C255 O1 1.358(16) . ?
C253 H25J 0.9600 . ?
C253 H25K 0.9600 . ?
C253 H25L 0.9600 . ?
C256 H25M 0.9600 . ?
C256 H25N 0.9600 . ?
C256 H25O 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 N4 C41 114.7(2) . . ?
C120 N13 C198 114.9(2) . . ?
C79 N10 C78 115.1(2) . . ?
C41 N3 C119 115.4(2) . . ?
C199 N14 C198 114.8(2) . . ?
C119 N5 C27 115.0(2) . . ?
C26 N11 C78 116.3(3) . . ?
C199 N15 C120 114.8(2) . . ?
C79 N12 C26 115.2(3) . . ?
C238 N19 C160 115.2(3) . . ?
C159 N18 C238 115.3(3) . . ?
C160 N20 C159 115.5(3) . . ?
C73 N2 C70 118.3(3) . . ?
C34 N8 C35 118.1(3) . . ?
C167 N21 C168 121.4(3) . . ?
C191 N22 C188 119.0(3) . . ?
C48 N1 C49 121.5(3) . . ?
C127 N16 C128 117.7(3) . . ?
C231 N24 C228 124.2(3) . . ?
C206 N23 C207 120.0(3) . . ?
C19 N9 C16 119.7(3) . . ?
C112 N6 C109 119.7(3) . . ?
C86 N7 C87 123.8(3) . . ?
C6" O266 C7" 114.6(5) . . ?
C194 C195 C198 120.4(3) . . ?
C196 C195 C198 120.6(2) . . ?
C196 C195 C194 119.0(3) . . ?
N13 C198 N14 125.0(3) . . ?
N13 C198 C195 117.3(2) . . ?
N14 C198 C195 117.7(2) . . ?
N4 C41 C42 118.2(2) . . ?
N3 C41 N4 124.7(3) . . ?
N3 C41 C42 117.1(2) . . ?
C152 N17 C149 119.9(3) . . ?
C76 C77 C78 121.9(3) . . ?
C76 C77 C252 118.9(3) . . ?
C252 C77 C78 119.1(3) . . ?
C47 C42 C41 119.5(2) . . ?
C43 C42 C41 121.7(3) . . ?
C43 C42 C47 118.8(3) . . ?
N11 C26 N12 124.2(3) . . ?
N11 C26 C23 117.9(3) . . ?
N12 C26 C23 117.9(3) . . ?
N4 C27 N5 125.3(3) . . ?
N4 C27 C28 117.8(2) . . ?
N5 C27 C28 117.0(3) . . ?
C122 C121 C120 120.4(3) . . ?
C126 C121 C120 120.4(3) . . ?
C126 C121 C122 119.2(3) . . ?
N10 C78 C77 118.7(3) . . ?
N11 C78 N10 124.1(3) . . ?
N11 C78 C77 117.3(2) . . ?
N10 C79 N12 125.1(3) . . ?
N10 C79 C80 118.2(3) . . ?
N12 C79 C80 116.7(3) . . ?
C241 C9 H9 118.7 . . ?
C241 C9 C242 122.6(3) . . ?
C242 C9 H9 118.7 . . ?
C193 C192 C191 121.8(3) . . ?
C197 C192 C193 118.8(3) . . ?
C197 C192 C191 119.4(3) . . ?
N14 C199 N15 125.5(3) . . ?
N14 C199 C200 117.7(2) . . ?
N15 C199 C200 116.8(3) . . ?
C217 C216 C213 124.4(3) . . ?
C221 C216 C217 117.5(3) . . ?
C221 C216 C213 118.0(3) . . ?
C166 C161 C160 119.6(3) . . ?
C166 C161 C162 119.6(3) . . ?
C162 C161 C160 120.8(3) . . ?
C117 C116 C119 120.9(3) . . ?
C115 C116 C119 120.0(3) . . ?
C115 C116 C117 119.1(3) . . ?
N13 C120 N15 125.0(3) . . ?
N13 C120 C121 118.1(2) . . ?
N15 C120 C121 116.9(3) . . ?
C195 C194 H194 119.9 . . ?
C193 C194 C195 120.2(3) . . ?
C193 C194 H194 119.9 . . ?
C263 C74 C73 120.9(3) . . ?
C263 C74 C75 119.3(3) . . ?
C75 C74 C73 119.7(3) . . ?
C9 C241 C239 118.3(3) . . ?
C243 C241 C9 118.5(3) . . ?
C243 C241 C239 123.1(3) . . ?
C192 C193 H193 119.6 . . ?
C194 C193 C192 120.8(3) . . ?
C194 C193 H193 119.6 . . ?
C14 C13 C10 123.7(3) . . ?
C14 C13 C18 116.4(3) . . ?
C18 C13 C10 119.7(3) . . ?
C37 C38 C239 123.0(3) . . ?
C37 C38 C39 117.1(3) . . ?
C39 C38 C239 119.9(3) . . ?
C161 C166 H166 119.8 . . ?
C165 C166 C161 120.4(3) . . ?
C165 C166 H166 119.8 . . ?
C13 C10 C242 110.7(2) . . ?
C13 C10 C11 112.0(3) . . ?
C13 C10 C12 108.6(3) . . ?
C242 C10 C11 106.7(2) . . ?
C242 C10 C12 111.5(3) . . ?
C12 C10 C11 107.3(3) . . ?
N2 C73 C74 120.7(3) . . ?
N2 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
C68 C67 C64 121.7(3) . . ?
C68 C67 C72 116.6(3) . . ?
C72 C67 C64 121.5(3) . . ?
N19 C160 N20 124.6(3) . . ?
N19 C160 C161 118.5(3) . . ?
N20 C160 C161 116.9(3) . . ?
C33 C28 C27 119.9(3) . . ?
C33 C28 C29 118.9(3) . . ?
C29 C28 C27 121.2(3) . . ?
N3 C119 N5 124.9(3) . . ?
N3 C119 C116 117.5(2) . . ?
N5 C119 C116 117.6(3) . . ?
C211 C210 C213 120.5(3) . . ?
C211 C210 C209 115.3(3) . . ?
C209 C210 C213 124.2(3) . . ?
C9 C242 C10 118.7(3) . . ?
C244 C242 C9 117.2(3) . . ?
C244 C242 C10 123.9(3) . . ?
N18 C159 N20 124.2(3) . . ?
N18 C159 C156 118.3(3) . . ?
N20 C159 C156 117.5(3) . . ?
C161 C162 H162 120.1 . . ?
C163 C162 C161 119.8(3) . . ?
C163 C162 H162 120.1 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 C77 120.0(3) . . ?
C75 C76 H76 120.0 . . ?
C71 C70 N2 118.2(3) . . ?
C69 C70 N2 123.5(3) . . ?
C69 C70 C71 118.3(3) . . ?
C221 C220 C219 117.7(3) . . ?
C221 C220 C222 118.3(3) . . ?
C219 C220 C222 123.9(3) . . ?
C165 C164 C167 121.2(3) . . ?
C163 C164 C167 120.4(3) . . ?
C163 C164 C165 118.4(3) . . ?
C81 C80 C79 122.0(3) . . ?
C81 C80 C85 118.6(3) . . ?
C85 C80 C79 119.4(3) . . ?
C38 C239 C241 108.1(2) . . ?
C38 C239 C102 112.7(3) . . ?
C38 C239 C240 108.7(2) . . ?
C102 C239 C241 106.7(2) . . ?
C240 C239 C241 112.8(3) . . ?
C240 C239 C102 107.9(3) . . ?
C216 C217 H217 119.9 . . ?
C218 C217 C216 120.2(3) . . ?
C218 C217 H217 119.9 . . ?
C38 C37 H37 119.0 . . ?
C38 C37 C36 121.9(3) . . ?
C36 C37 H37 119.1 . . ?
C195 C196 H196 119.5 . . ?
C197 C196 C195 120.9(3) . . ?
C197 C196 H196 119.5 . . ?
C46 C45 C48 119.9(3) . . ?
C44 C45 C46 118.5(3) . . ?
C44 C45 C48 121.5(3) . . ?
C201 C200 C199 121.0(3) . . ?
C201 C200 C205 119.0(3) . . ?
C205 C200 C199 120.0(3) . . ?
C36 C35 N8 117.6(3) . . ?
C36 C35 C40 118.4(3) . . ?
C40 C35 N8 124.0(3) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 C42 120.8(3) . . ?
C46 C47 H47 119.6 . . ?
C216 C221 H221 118.4 . . ?
C220 C221 C216 123.3(3) . . ?
C220 C221 H221 118.3 . . ?
N19 C238 N18 125.2(3) . . ?
N19 C238 C235 118.0(3) . . ?
N18 C238 C235 116.8(3) . . ?
C77 C252 H252 119.6 . . ?
C263 C252 C77 120.8(3) . . ?
C263 C252 H252 119.6 . . ?
C24 C23 C26 122.1(3) . . ?
C22 C23 C26 120.0(3) . . ?
C22 C23 C24 117.9(3) . . ?
C123 C124 C127 121.8(3) . . ?
C125 C124 C123 118.9(3) . . ?
C125 C124 C127 119.2(3) . . ?
C116 C117 H117 119.8 . . ?
C118 C117 C116 120.5(3) . . ?
C118 C117 H117 119.8 . . ?
C192 C197 H197 120.0 . . ?
C196 C197 C192 120.1(3) . . ?
C196 C197 H197 119.9 . . ?
N21 C167 C164 120.7(3) . . ?
N21 C167 H167 119.6 . . ?
C164 C167 H167 119.7 . . ?
C30 C31 C34 121.8(3) . . ?
C30 C31 C32 119.0(3) . . ?
C32 C31 C34 119.2(3) . . ?
C236 C235 C238 121.1(3) . . ?
C234 C235 C238 119.7(3) . . ?
C234 C235 C236 119.2(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.7(3) . . ?
C47 C46 H46 119.7 . . ?
C166 C165 C164 120.7(3) . . ?
C166 C165 H165 119.7 . . ?
C164 C165 H165 119.6 . . ?
N8 C34 C31 122.9(3) . . ?
N8 C34 H34 118.6 . . ?
C31 C34 H34 118.5 . . ?
C124 C123 H123 120.1 . . ?
C122 C123 C124 119.8(3) . . ?
C122 C123 H123 120.1 . . ?
C155 C156 C159 121.0(3) . . ?
C155 C156 C158 119.0(3) . . ?
C158 C156 C159 120.0(3) . . ?
C133 C128 N16 117.3(3) . . ?
C133 C128 C129 118.7(3) . . ?
C129 C128 N16 123.9(3) . . ?
C74 C263 H263 119.8 . . ?
C252 C263 C74 120.4(3) . . ?
C252 C263 H263 119.8 . . ?
C96 C101 H101 117.9 . . ?
C100 C101 H101 117.9 . . ?
C100 C101 C96 124.2(3) . . ?
C101 C96 C93 118.5(3) . . ?
C101 C96 C97 116.6(4) . . ?
C97 C96 C93 124.9(4) . . ?
C107 C106 C103 124.1(3) . . ?
C107 C106 C111 117.1(3) . . ?
C111 C106 C103 118.8(3) . . ?
N21 C168 C169 124.6(3) . . ?
C173 C168 N21 117.4(3) . . ?
C173 C168 C169 117.9(3) . . ?
C25 C20 C19 122.9(3) . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 C25 117.9(3) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.5(3) . . ?
C76 C75 H75 119.8 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C121 C122 H122 119.6 . . ?
C123 C122 C121 120.9(3) . . ?
C123 C122 H122 119.6 . . ?
C162 C163 C164 121.1(3) . . ?
C162 C163 H163 119.5 . . ?
C164 C163 H163 119.5 . . ?
C45 C44 H44 119.5 . . ?
C45 C44 C43 120.9(3) . . ?
C43 C44 H44 119.5 . . ?
C237 C232 C231 121.8(3) . . ?
C237 C232 C233 119.3(3) . . ?
C233 C232 C231 118.9(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.6 . . ?
C208 C207 N23 118.3(3) . . ?
C208 C207 C212 116.2(3) . . ?
C212 C207 N23 125.4(3) . . ?
N16 C127 C124 123.4(3) . . ?
N16 C127 H127 118.3 . . ?
C124 C127 H127 118.3 . . ?
C216 C213 C210 109.8(2) . . ?
C216 C213 C215 107.7(3) . . ?
C216 C213 C214 112.0(3) . . ?
C210 C213 C215 111.5(3) . . ?
C210 C213 C214 108.0(3) . . ?
C215 C213 C214 107.9(3) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 C121 120.2(3) . . ?
C125 C126 H126 119.9 . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C230 C225 C222 124.6(3) . . ?
C226 C225 C230 116.7(3) . . ?
C226 C225 C222 118.5(3) . . ?
C229 C228 N24 127.4(3) . . ?
C229 C228 C227 117.5(3) . . ?
C227 C228 N24 115.0(3) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(3) . . ?
C40 C39 H39 119.1 . . ?
C62 C63 H63 118.3 . . ?
C62 C63 C58 123.5(3) . . ?
C58 C63 H63 118.3 . . ?
C101 C100 C103 119.0(3) . . ?
C101 C100 C99 117.3(3) . . ?
C99 C100 C103 123.8(3) . . ?
C220 C219 H219 120.0 . . ?
C218 C219 C220 120.0(3) . . ?
C218 C219 H219 120.0 . . ?
N9 C19 C20 124.1(3) . . ?
N9 C19 H19 118.0 . . ?
C20 C19 H19 117.9 . . ?
C170 C171 C174 118.9(3) . . ?
C172 C171 C170 117.1(3) . . ?
C172 C171 C174 123.9(3) . . ?
C232 C237 H237 120.1 . . ?
C236 C237 C232 119.8(3) . . ?
C236 C237 H237 120.1 . . ?
C132 C131 C130 117.1(3) . . ?
C132 C131 C134 122.9(3) . . ?
C130 C131 C134 120.0(3) . . ?
C80 C81 H81 119.8 . . ?
C80 C81 C82 120.4(3) . . ?
C82 C81 H81 119.8 . . ?
C200 C201 H201 119.7 . . ?
C202 C201 C200 120.6(3) . . ?
C202 C201 H201 119.7 . . ?
C82 C83 C86 122.1(3) . . ?
C82 C83 C84 118.7(3) . . ?
C84 C83 C86 119.3(3) . . ?
C108 C109 N6 116.9(3) . . ?
C108 C109 C110 118.2(3) . . ?
C110 C109 N6 124.7(3) . . ?
N22 C191 C192 122.7(3) . . ?
N22 C191 H191 118.7 . . ?
C192 C191 H191 118.7 . . ?
C217 C218 H218 119.4 . . ?
C219 C218 C217 121.3(3) . . ?
C219 C218 H218 119.4 . . ?
C116 C115 H115 120.1 . . ?
C116 C115 C114 119.8(3) . . ?
C114 C115 H115 120.1 . . ?
C201 C202 H202 119.4 . . ?
C201 C202 C203 121.3(3) . . ?
C203 C202 H202 119.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C225 C230 H230 119.2 . . ?
C229 C230 C225 121.6(3) . . ?
C229 C230 H230 119.2 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.3(3) . . ?
C39 C40 H40 119.8 . . ?
N1 C48 C45 121.3(3) . . ?
N1 C48 H48 119.4 . . ?
C45 C48 H48 119.4 . . ?
C15 C16 N9 123.8(3) . . ?
C15 C16 C17 117.4(3) . . ?
C17 C16 N9 118.6(3) . . ?
C118 C113 C112 122.2(3) . . ?
C114 C113 C118 118.3(3) . . ?
C114 C113 C112 119.5(3) . . ?
C100 C103 C106 107.7(3) . . ?
C105 C103 C106 111.9(3) . . ?
C105 C103 C100 108.4(3) . . ?
C104 C103 C106 108.3(3) . . ?
C104 C103 C100 112.7(3) . . ?
C104 C103 C105 108.0(3) . . ?
C235 C236 H236 119.7 . . ?
C237 C236 C235 120.7(3) . . ?
C237 C236 H236 119.6 . . ?
C228 C229 H229 119.3 . . ?
C230 C229 C228 121.3(3) . . ?
C230 C229 H229 119.3 . . ?
C20 C25 H25 119.3 . . ?
C24 C25 C20 121.3(3) . . ?
C24 C25 H25 119.4 . . ?
C67 C64 C62 109.2(3) . . ?
C67 C64 C65 108.6(3) . . ?
C66 C64 C67 111.9(3) . . ?
C66 C64 C62 108.8(3) . . ?
C66 C64 C65 107.9(3) . . ?
C65 C64 C62 110.4(3) . . ?
C63 C62 C64 122.3(3) . . ?
C63 C62 C61 117.5(4) . . ?
C61 C62 C64 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C241 C243 H243 119.9 . . ?
C245 C243 C241 120.1(3) . . ?
C245 C243 H243 119.9 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C117 C118 C113 120.9(3) . . ?
C117 C118 H118 119.6 . . ?
C113 C118 H118 119.6 . . ?
C128 C133 H133 120.2 . . ?
C128 C133 C132 119.6(3) . . ?
C132 C133 H133 120.2 . . ?
C70 C71 H71 120.1 . . ?
C72 C71 C70 119.9(3) . . ?
C72 C71 H71 120.0 . . ?
C187 C188 N22 119.6(3) . . ?
C189 C188 N22 122.4(3) . . ?
C189 C188 C187 117.7(3) . . ?
N24 C231 C232 119.6(3) . . ?
N24 C231 H231 120.2 . . ?
C232 C231 H231 120.2 . . ?
C156 C155 H155 120.0 . . ?
C154 C155 C156 119.9(5) . . ?
C154 C155 H155 120.0 . . ?
C70 C69 H69 119.4 . . ?
C70 C69 C68 121.2(3) . . ?
C68 C69 H69 119.4 . . ?
C235 C234 H234 120.0 . . ?
C233 C234 C235 120.1(3) . . ?
C233 C234 H234 120.0 . . ?
C131 C132 C133 122.2(3) . . ?
C131 C132 H132 118.9 . . ?
C133 C132 H132 118.9 . . ?
C63 C58 C55 121.8(3) . . ?
C59 C58 C63 117.6(4) . . ?
C59 C58 C55 120.5(3) . . ?
C131 C130 H130 119.0 . . ?
C129 C130 C131 122.0(3) . . ?
C129 C130 H130 119.0 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.0(3) . . ?
C15 C14 H14 119.0 . . ?
C89 C90 C93 124.8(3) . . ?
C89 C90 C91 116.3(3) . . ?
C91 C90 C93 118.9(3) . . ?
C157 C153 C152 119.6(3) . . ?
C157 C153 C154 117.9(5) . . ?
C154 C153 C152 122.5(5) . . ?
C51 C52 C55 120.2(3) . . ?
C51 C52 C53 118.0(3) . . ?
C53 C52 C55 121.7(3) . . ?
C67 C68 C69 121.4(3) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
C220 C222 C225 107.1(3) . . ?
C220 C222 C224 112.4(3) . . ?
C225 C222 C224 107.8(3) . . ?
C223 C222 C220 107.7(3) . . ?
C223 C222 C225 112.9(3) . . ?
C223 C222 C224 109.1(3) . . ?
C50 C49 N1 124.5(3) . . ?
C54 C49 N1 117.2(3) . . ?
C54 C49 C50 118.2(3) . . ?
C96 C93 C90 107.1(3) . . ?
C96 C93 C94 108.1(3) . . ?
C96 C93 C95 111.9(3) . . ?
C90 C93 C95 108.8(3) . . ?
C94 C93 C90 113.3(3) . . ?
C94 C93 C95 107.7(3) . . ?
N17 C152 C153 123.2(3) . . ?
N17 C152 H152 118.4 . . ?
C153 C152 H152 118.4 . . ?
C131 C134 C136 113.0(3) . . ?
C131 C134 C135 107.9(3) . . ?
C137 C134 C131 108.4(3) . . ?
C137 C134 C136 107.3(3) . . ?
C137 C134 C135 113.6(3) . . ?
C135 C134 C136 106.8(3) . . ?
C58 C55 C52 111.7(3) . . ?
C58 C55 C56 107.0(3) . . ?
C58 C55 C57 111.1(3) . . ?
C52 C55 C56 111.9(3) . . ?
C52 C55 C57 106.0(3) . . ?
C57 C55 C56 109.1(3) . . ?
C67 C72 H72 118.8 . . ?
C71 C72 C67 122.5(3) . . ?
C71 C72 H72 118.7 . . ?
C156 C158 H158 119.9 . . ?
C157 C158 C156 120.1(3) . . ?
C157 C158 H158 119.9 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.7(3) . . ?
C83 C82 H82 119.7 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C80 C85 H85 119.7 . . ?
C84 C85 C80 120.6(3) . . ?
C84 C85 H85 119.7 . . ?
C52 C51 H51 119.0 . . ?
C52 C51 C50 122.0(3) . . ?
C50 C51 H51 119.0 . . ?
C49 C50 C51 120.0(3) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C137 C142 H142 118.3 . . ?
C141 C142 H142 118.4 . . ?
C141 C142 C137 123.3(3) . . ?
C239 C102 H10A 109.5 . . ?
C239 C102 H10B 109.5 . . ?
C239 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C96 C97 H97 119.7 . . ?
C98 C97 C96 120.7(5) . . ?
C98 C97 H97 119.7 . . ?
C100 C99 H99 119.9 . . ?
C98 C99 C100 120.2(3) . . ?
C98 C99 H99 119.9 . . ?
N7 C86 C83 118.9(3) . . ?
N7 C86 H86 120.5 . . ?
C83 C86 H86 120.5 . . ?
C202 C203 C206 121.7(3) . . ?
C202 C203 C204 118.2(3) . . ?
C204 C203 C206 120.1(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C242 C244 H244 119.8 . . ?
C245 C244 C242 120.5(3) . . ?
C245 C244 H244 119.8 . . ?
C186 C185 C182 120.0(4) . . ?
C190 C185 C186 116.6(3) . . ?
C190 C185 C182 123.2(4) . . ?
C90 C89 H89 118.8 . . ?
C90 C89 C88 122.5(5) . . ?
C88 C89 H89 118.7 . . ?
C228 C227 H227 119.5 . . ?
C226 C227 C228 121.0(3) . . ?
C226 C227 H227 119.5 . . ?
C106 C107 H107 119.3 . . ?
C106 C107 C108 121.3(3) . . ?
C108 C107 H107 119.3 . . ?
C225 C226 H226 119.1 . . ?
C227 C226 C225 121.8(3) . . ?
C227 C226 H226 119.1 . . ?
C153 C157 C158 121.4(3) . . ?
C153 C157 H157 119.3 . . ?
C158 C157 H157 119.3 . . ?
C124 C125 H125 119.5 . . ?
C126 C125 C124 120.9(3) . . ?
C126 C125 H125 119.5 . . ?
C88 C87 N7 127.4(5) . . ?
C92 C87 N7 115.2(3) . . ?
C92 C87 C88 117.3(5) . . ?
C128 C129 H129 119.9 . . ?
C130 C129 C128 120.1(3) . . ?
C130 C129 H129 120.0 . . ?
C171 C170 H170 119.0 . . ?
C169 C170 C171 122.0(3) . . ?
C169 C170 H170 119.0 . . ?
C115 C114 H114 119.2 . . ?
C113 C114 C115 121.5(3) . . ?
C113 C114 H114 119.3 . . ?
C142 C137 C134 119.3(3) . . ?
C142 C137 C138 117.6(4) . . ?
C138 C137 C134 123.1(4) . . ?
C232 C233 H233 119.6 . . ?
C234 C233 C232 120.9(3) . . ?
C234 C233 H233 119.6 . . ?
N6 C112 C113 123.0(3) . . ?
N6 C112 H112 118.5 . . ?
C113 C112 H112 118.5 . . ?
C109 C108 C107 120.7(3) . . ?
C109 C108 H108 119.6 . . ?
C107 C108 H108 119.6 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.4 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C89 C88 C87 119.9(7) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C177 C178 H178 118.6 . . ?
C177 C178 C179 122.8(3) . . ?
C179 C178 H178 118.6 . . ?
C150 C149 N17 122.9(4) . . ?
C150 C149 C148 117.0(3) . . ?
C148 C149 N17 119.9(3) . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C243 C245 C244 121.1(3) . . ?
C243 C245 H245 119.5 . . ?
C244 C245 H245 119.5 . . ?
C178 C177 C174 119.1(3) . . ?
C178 C177 C181 118.3(4) . . ?
C181 C177 C174 122.6(4) . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C168 C169 H169 120.0 . . ?
C170 C169 C168 120.1(3) . . ?
C170 C169 H169 119.9 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C171 C172 H172 119.1 . . ?
C171 C172 C173 121.8(3) . . ?
C173 C172 H172 119.1 . . ?
C151 C146 C143 123.4(4) . . ?
C151 C146 C147 116.5(3) . . ?
C147 C146 C143 119.9(4) . . ?
C155 C154 C153 121.6(7) . . ?
C155 C154 H154 119.2 . . ?
C153 C154 H154 119.2 . . ?
C83 C84 H84 119.5 . . ?
C85 C84 C83 121.1(3) . . ?
C85 C84 H84 119.5 . . ?
C188 C187 H187 119.7 . . ?
C186 C187 C188 120.5(4) . . ?
C186 C187 H187 119.8 . . ?
C171 C174 C177 107.4(3) . . ?
C171 C174 C175 110.8(3) . . ?
C175 C174 C177 108.6(3) . . ?
C176 C174 C171 108.9(3) . . ?
C176 C174 C177 112.8(3) . . ?
C176 C174 C175 108.3(3) . . ?
C239 C240 H24A 109.5 . . ?
C239 C240 H24B 109.5 . . ?
C239 C240 H24C 109.5 . . ?
H24A C240 H24B 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
C103 C104 H10G 109.4 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.4 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C97 C98 H98 119.4 . . ?
C99 C98 C97 121.1(4) . . ?
C99 C98 H98 119.4 . . ?
C49 C54 C53 121.8(3) . . ?
C49 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C106 C111 H111 118.9 . . ?
C106 C111 C110 122.2(3) . . ?
C110 C111 H111 118.9 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C185 C186 H186 118.9 . . ?
C187 C186 C185 122.2(4) . . ?
C187 C186 H186 118.9 . . ?
C134 C136 H13A 109.5 . . ?
C134 C136 H13B 109.4 . . ?
C134 C136 H13C 109.5 . . ?
H13A C136 H13B 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C178 C179 C182 119.7(3) . . ?
C262 C179 C178 117.5(4) . . ?
C262 C179 C182 122.7(4) . . ?
C13 C18 H18 118.9 . . ?
C17 C18 C13 122.3(3) . . ?
C17 C18 H18 118.8 . . ?
C185 C190 H190 119.3 . . ?
C189 C190 C185 121.3(4) . . ?
C189 C190 H190 119.3 . . ?
C188 C189 H189 119.2 . . ?
C190 C189 C188 121.5(4) . . ?
C190 C189 H189 119.3 . . ?
C109 C110 H110 119.8 . . ?
C111 C110 C109 120.4(3) . . ?
C111 C110 H110 119.8 . . ?
C141 C143 C146 110.9(3) . . ?
C144 C143 C146 112.1(4) . . ?
C144 C143 C141 106.5(3) . . ?
C145 C143 C146 107.1(3) . . ?
C145 C143 C141 112.0(4) . . ?
C145 C143 C144 108.3(4) . . ?
C213 C215 H21A 109.5 . . ?
C213 C215 H21B 109.4 . . ?
C213 C215 H21C 109.5 . . ?
H21A C215 H21B 109.5 . . ?
H21A C215 H21C 109.5 . . ?
H21B C215 H21C 109.5 . . ?
N23 C206 C203 124.7(3) . . ?
N23 C206 H206 117.6 . . ?
C203 C206 H206 117.7 . . ?
C142 C141 C143 119.5(3) . . ?
C140 C141 C142 117.0(4) . . ?
C140 C141 C143 123.4(4) . . ?
C179 C182 C185 109.5(3) . . ?
C179 C182 C183 111.6(4) . . ?
C184 C182 C185 111.4(4) . . ?
C184 C182 C179 108.6(3) . . ?
C184 C182 C183 109.5(4) . . ?
C183 C182 C185 106.3(3) . . ?
C168 C173 C172 121.0(3) . . ?
C168 C173 H173 119.5 . . ?
C172 C173 H173 119.5 . . ?
C213 C214 H21D 109.5 . . ?
C213 C214 H21E 109.5 . . ?
C213 C214 H21F 109.5 . . ?
H21D C214 H21E 109.5 . . ?
H21D C214 H21F 109.5 . . ?
H21E C214 H21F 109.5 . . ?
C222 C223 H22A 109.5 . . ?
C222 C223 H22B 109.5 . . ?
C222 C223 H22C 109.4 . . ?
H22A C223 H22B 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.4 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C177 C181 H181 120.0 . . ?
C177 C181 C180 120.1(4) . . ?
C180 C181 H181 120.0 . . ?
C146 C151 H151 119.2 . . ?
C146 C151 C150 121.7(4) . . ?
C150 C151 H151 119.1 . . ?
C90 C91 H91 118.9 . . ?
C92 C91 C90 122.1(4) . . ?
C92 C91 H91 119.0 . . ?
C174 C175 H17A 109.6 . . ?
C174 C175 H17B 109.5 . . ?
C174 C175 H17C 109.4 . . ?
H17A C175 H17B 109.5 . . ?
H17A C175 H17C 109.5 . . ?
H17B C175 H17C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C200 C205 H205 119.8 . . ?
C204 C205 C200 120.4(3) . . ?
C204 C205 H205 119.8 . . ?
C134 C135 H13D 109.4 . . ?
C134 C135 H13E 109.5 . . ?
C134 C135 H13F 109.5 . . ?
H13D C135 H13E 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C181 C180 H180 119.6 . . ?
C262 C180 C181 120.8(4) . . ?
C262 C180 H180 119.6 . . ?
C87 C92 H92 119.1 . . ?
C91 C92 C87 121.8(4) . . ?
C91 C92 H92 119.1 . . ?
C62 C61 H61 119.9 . . ?
C60 C61 C62 120.2(4) . . ?
C60 C61 H61 119.9 . . ?
C149 C150 C151 121.2(4) . . ?
C149 C150 H150 119.4 . . ?
C151 C150 H150 119.4 . . ?
C179 C262 C180 120.4(4) . . ?
C179 C262 H262 119.8 . . ?
C180 C262 H262 119.8 . . ?
C222 C224 H22D 109.5 . . ?
C222 C224 H22E 109.5 . . ?
C222 C224 H22F 109.4 . . ?
H22D C224 H22E 109.5 . . ?
H22D C224 H22F 109.5 . . ?
H22E C224 H22F 109.5 . . ?
C137 C138 H138 120.3 . . ?
C139 C138 C137 119.3(4) . . ?
C139 C138 H138 120.4 . . ?
C143 C144 H14A 109.5 . . ?
C143 C144 H14B 109.4 . . ?
C143 C144 H14C 109.5 . . ?
H14A C144 H14B 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C174 C176 H17D 109.5 . . ?
C174 C176 H17E 109.4 . . ?
C174 C176 H17F 109.5 . . ?
H17D C176 H17E 109.5 . . ?
H17D C176 H17F 109.5 . . ?
H17E C176 H17F 109.5 . . ?
C210 C211 H211 119.0 . . ?
C210 C211 C212 122.0(4) . . ?
C212 C211 H211 119.0 . . ?
C210 C209 H209 118.6 . . ?
C210 C209 C208 122.8(3) . . ?
C208 C209 H209 118.6 . . ?
C149 C148 H148 119.5 . . ?
C147 C148 C149 120.9(4) . . ?
C147 C148 H148 119.6 . . ?
C182 C184 H18A 109.5 . . ?
C182 C184 H18B 109.5 . . ?
C182 C184 H18C 109.4 . . ?
H18A C184 H18B 109.5 . . ?
H18A C184 H18C 109.5 . . ?
H18B C184 H18C 109.5 . . ?
C141 C140 H140 119.3 . . ?
C139 C140 C141 121.5(5) . . ?
C139 C140 H140 119.3 . . ?
C207 C208 C209 121.6(4) . . ?
C207 C208 H208 119.2 . . ?
C209 C208 H208 119.2 . . ?
C138 C139 H139 119.3 . . ?
C140 C139 C138 121.3(4) . . ?
C140 C139 H139 119.4 . . ?
C146 C147 H147 118.7 . . ?
C148 C147 C146 122.6(4) . . ?
C148 C147 H147 118.7 . . ?
C182 C183 H18D 109.4 . . ?
C182 C183 H18E 109.4 . . ?
C182 C183 H18F 109.5 . . ?
H18D C183 H18E 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
C203 C204 H204 119.8 . . ?
C205 C204 C203 120.4(4) . . ?
C205 C204 H204 119.8 . . ?
C207 C212 C211 122.0(3) . . ?
C207 C212 H212 119.0 . . ?
C211 C212 H212 119.0 . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.4(4) . . ?
C61 C60 H60 119.3 . . ?
C143 C145 H14D 109.4 . . ?
C143 C145 H14E 109.5 . . ?
C143 C145 H14F 109.5 . . ?
H14D C145 H14E 109.5 . . ?
H14D C145 H14F 109.5 . . ?
H14E C145 H14F 109.5 . . ?
C8' N1' C11' 124.3(6) . . ?
C8' N1' C9' 117.7(6) . . ?
C11' N1' C9' 116.9(7) . . ?
O1' C8' N1' 119.7(7) . . ?
O1' C8' C6' 119.7(6) . . ?
N1' C8' C6' 120.3(6) . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C1 C1' H1'A 109.6 . . ?
C1 C1' H1'B 109.4 . . ?
C1 C1' H1'C 109.4 . . ?
C1 C3' H3' 120.0 . . ?
C1 C3' C4' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C3' C1 C1' 118.0(6) . . ?
C7' C1 C1' 122.0(7) . . ?
C7' C1 C3' 120.0 . . ?
C1 C7' H7' 120.0 . . ?
C1 C7' C6' 120.0 . . ?
C6' C7' H7' 120.0 . . ?
C7' C6' C8' 117.7(5) . . ?
C5' C6' C8' 122.2(5) . . ?
C5' C6' C7' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C3' C4' H4' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' H4' 120.0 . . ?
N1' C11' H11D 109.3 . . ?
N1' C11' H11E 109.0 . . ?
N1' C11' C277 112.3(8) . . ?
H11D C11' H11E 107.9 . . ?
C277 C11' H11D 109.3 . . ?
C277 C11' H11E 109.0 . . ?
N1' C9' H9'A 109.4 . . ?
N1' C9' H9'B 109.3 . . ?
H9'A C9' H9'B 108.0 . . ?
C10' C9' N1' 111.5(9) . . ?
C10' C9' H9'A 109.4 . . ?
C10' C9' H9'B 109.2 . . ?
C9' C10' H10J 109.4 . . ?
C9' C10' H10K 109.6 . . ?
C9' C10' H10L 109.5 . . ?
H10J C10' H10K 109.5 . . ?
H10J C10' H10L 109.5 . . ?
H10K C10' H10L 109.5 . . ?
O266 C6" H6"A 109.1 . . ?
O266 C6" H6"B 109.0 . . ?
O266 C6" C5" 112.7(6) . . ?
H6"A C6" H6"B 107.8 . . ?
C5" C6" H6"A 109.1 . . ?
C5" C6" H6"B 109.1 . . ?
O266 C7" H7"A 109.9 . . ?
O266 C7" H7"B 109.9 . . ?
O266 C7" C8" 109.1(6) . . ?
H7"A C7" H7"B 108.3 . . ?
C8" C7" H7"A 109.8 . . ?
C8" C7" H7"B 110.0 . . ?
C6" C5" H5"A 109.6 . . ?
C6" C5" H5"B 109.5 . . ?
C6" C5" H5"C 109.3 . . ?
H5"A C5" H5"B 109.5 . . ?
H5"A C5" H5"C 109.5 . . ?
H5"B C5" H5"C 109.5 . . ?
C7" C8" H8"A 109.4 . . ?
C7" C8" H8"B 109.6 . . ?
C7" C8" H8"C 109.5 . . ?
H8"A C8" H8"B 109.5 . . ?
H8"A C8" H8"C 109.5 . . ?
H8"B C8" H8"C 109.5 . . ?
C11' C277 H27A 109.7 . . ?
C11' C277 H27B 109.4 . . ?
C11' C277 H27C 109.4 . . ?
H27A C277 H27B 109.5 . . ?
H27A C277 H27C 109.5 . . ?
H27B C277 H27C 109.5 . . ?
C250 N247 C251 137.9(12) . . ?
C250 N247 C246 79.4(5) . . ?
C251 N247 C246 133.3(12) . . ?
N247 C250 H25A 104.5 . . ?
N247 C250 H25B 108.7 . . ?
N247 C250 C273 110.2(12) . . ?
H25A C250 H25B 109.3 . . ?
C273 C250 H25A 110.3 . . ?
C273 C250 H25B 113.4 . . ?
H7A C7 H7B 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C7 H7A 108.9 . . ?
C3 C7 H7B 109.4 . . ?
C3 C7 H7C 110.2 . . ?
H25C C254 H25D 109.5 . . ?
H25C C254 H25E 109.5 . . ?
H25D C254 H25E 109.5 . . ?
C251 C254 H25C 109.7 . . ?
C251 C254 H25D 108.9 . . ?
C251 C254 H25E 109.9 . . ?
N247 C251 C254 137.7(17) . . ?
N247 C251 H25F 104.2 . . ?
N247 C251 H25G 101.6 . . ?
C254 C251 H25F 102.7 . . ?
C254 C251 H25G 102.2 . . ?
H25F C251 H25G 105.0 . . ?
C6 C3 C7 107.5(5) . . ?
C6 C3 C276 120.0 . . ?
C276 C3 C7 109.0(5) . . ?
C3 C6 H6 120.0 . . ?
C3 C6 C4 120.0 . . ?
C4 C6 H6 120.0 . . ?
C6 C4 C2 120.0 . . ?
C6 C4 C246 121.1(5) . . ?
C2 C4 C246 118.8(5) . . ?
C4 C2 H2 120.0 . . ?
C275 C2 C4 120.0 . . ?
C275 C2 H2 120.0 . . ?
C2 C275 H275 120.0 . . ?
C2 C275 C276 120.0 . . ?
C276 C275 H275 120.0 . . ?
C3 C276 H276 120.0 . . ?
C275 C276 C3 120.0 . . ?
C275 C276 H276 120.0 . . ?
N247 C246 C4 116.2(6) . . ?
O248 C246 N247 122.2(6) . . ?
O248 C246 C4 121.6(7) . . ?
C250 C273 H27D 110.8 . . ?
C250 C273 H27E 107.5 . . ?
C250 C273 H27F 110.1 . . ?
H27D C273 H27E 109.5 . . ?
H27D C273 H27F 109.5 . . ?
H27E C273 H27F 109.4 . . ?
C247 O8 C5 111.4(8) . . ?
O8 C5 H5A 110.1 . . ?
O8 C5 H5B 110.3 . . ?
O8 C5 C248 107.8(8) . . ?
H5A C5 H5B 108.5 . . ?
C248 C5 H5A 110.0 . . ?
C248 C5 H5B 110.2 . . ?
O8 C247 H24D 109.5 . . ?
O8 C247 H24E 109.3 . . ?
O8 C247 C249 111.1(8) . . ?
H24D C247 H24E 108.0 . . ?
C249 C247 H24D 109.7 . . ?
C249 C247 H24E 109.1 . . ?
C5 C248 H24F 109.4 . . ?
C5 C248 H24G 109.6 . . ?
C5 C248 H24H 109.3 . . ?
H24F C248 H24G 109.5 . . ?
H24F C248 H24H 109.5 . . ?
H24G C248 H24H 109.5 . . ?
C247 C249 H24I 109.6 . . ?
C247 C249 H24J 109.6 . . ?
C247 C249 H24K 109.1 . . ?
H24I C249 H24J 109.5 . . ?
H24I C249 H24K 109.5 . . ?
H24J C249 H24K 109.5 . . ?
H8A C8 H8B 108.2 . . ?
C253 C8 H8A 109.7 . . ?
C253 C8 H8B 109.9 . . ?
O1 C8 H8A 109.9 . . ?
O1 C8 H8B 109.7 . . ?
O1 C8 C253 109.4(12) . . ?
H25H C255 H25I 106.6 . . ?
C256 C255 H25H 106.5 . . ?
C256 C255 H25I 106.9 . . ?
O1 C255 H25H 106.8 . . ?
O1 C255 H25I 106.8 . . ?
O1 C255 C256 122.4(12) . . ?
C8 C253 H25J 109.5 . . ?
C8 C253 H25K 109.4 . . ?
C8 C253 H25L 109.5 . . ?
H25J C253 H25K 109.5 . . ?
H25J C253 H25L 109.5 . . ?
H25K C253 H25L 109.5 . . ?
C255 C256 H25M 109.3 . . ?
C255 C256 H25N 109.4 . . ?
C255 C256 H25O 109.7 . . ?
H25M C256 H25N 109.5 . . ?
H25M C256 H25O 109.5 . . ?
H25N C256 H25O 109.5 . . ?
C8 O1 C255 114.9(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 C41 C42 C47 -175.2(3) . . . . ?
N4 C41 C42 C43 4.2(4) . . . . ?
N4 C27 C28 C33 -177.8(3) . . . . ?
N4 C27 C28 C29 2.4(4) . . . . ?
N10 C79 C80 C81 -2.7(4) . . . . ?
N10 C79 C80 C85 178.5(3) . . . . ?
N3 C41 C42 C47 4.5(4) . . . . ?
N3 C41 C42 C43 -176.1(3) . . . . ?
N14 C199 C200 C201 9.3(4) . . . . ?
N14 C199 C200 C205 -173.4(4) . . . . ?
N5 C27 C28 C33 2.6(4) . . . . ?
N5 C27 C28 C29 -177.2(3) . . . . ?
N11 C26 C23 C24 177.4(3) . . . . ?
N11 C26 C23 C22 -1.0(5) . . . . ?
N15 C199 C200 C201 -170.7(3) . . . . ?
N15 C199 C200 C205 6.7(5) . . . . ?
N12 C26 C23 C24 -2.5(5) . . . . ?
N12 C26 C23 C22 179.1(3) . . . . ?
N12 C79 C80 C81 178.3(3) . . . . ?
N12 C79 C80 C85 -0.4(4) . . . . ?
N19 C238 C235 C236 4.5(4) . . . . ?
N19 C238 C235 C234 -176.7(3) . . . . ?
N18 C159 C156 C155 5.3(5) . . . . ?
N18 C159 C156 C158 -174.0(3) . . . . ?
N18 C238 C235 C236 -174.5(3) . . . . ?
N18 C238 C235 C234 4.3(4) . . . . ?
N20 C159 C156 C155 -175.4(3) . . . . ?
N20 C159 C156 C158 5.3(4) . . . . ?
N2 C70 C71 C72 -179.2(3) . . . . ?
N2 C70 C69 C68 -179.0(3) . . . . ?
N8 C35 C36 C37 -175.5(3) . . . . ?
N8 C35 C40 C39 176.6(3) . . . . ?
N21 C168 C169 C170 179.4(3) . . . . ?
N21 C168 C173 C172 179.4(3) . . . . ?
N22 C188 C187 C186 -178.4(3) . . . . ?
N22 C188 C189 C190 177.7(4) . . . . ?
N1 C49 C50 C51 -176.1(3) . . . . ?
N1 C49 C54 C53 177.9(4) . . . . ?
N16 C128 C133 C132 172.9(3) . . . . ?
N16 C128 C129 C130 -174.0(3) . . . . ?
N24 C228 C229 C230 -177.4(3) . . . . ?
N24 C228 C227 C226 177.6(3) . . . . ?
N23 C207 C208 C209 177.7(6) . . . . ?
N23 C207 C212 C211 -177.1(6) . . . . ?
N9 C16 C15 C14 -176.3(3) . . . . ?
N9 C16 C17 C18 177.2(4) . . . . ?
N6 C109 C108 C107 -178.3(4) . . . . ?
N6 C109 C110 C111 178.2(4) . . . . ?
N7 C87 C88 C89 176.5(5) . . . . ?
N7 C87 C92 C91 -177.3(5) . . . . ?
C195 C194 C193 C192 0.4(4) . . . . ?
C195 C196 C197 C192 0.5(5) . . . . ?
C198 N13 C120 N15 0.9(4) . . . . ?
C198 N13 C120 C121 -178.6(2) . . . . ?
C198 N14 C199 N15 3.1(4) . . . . ?
C198 N14 C199 C200 -176.8(3) . . . . ?
C198 C195 C194 C193 -176.5(2) . . . . ?
C198 C195 C196 C197 176.0(3) . . . . ?
C41 N4 C27 N5 -0.9(4) . . . . ?
C41 N4 C27 C28 179.6(2) . . . . ?
C41 N3 C119 N5 -1.6(4) . . . . ?
C41 N3 C119 C116 176.3(2) . . . . ?
C41 C42 C47 C46 -179.9(3) . . . . ?
C41 C42 C43 C44 -179.6(3) . . . . ?
N17 C149 C150 C151 173.6(4) . . . . ?
N17 C149 C148 C147 -174.2(5) . . . . ?
C77 C76 C75 C74 -1.4(5) . . . . ?
C77 C252 C263 C74 -0.3(5) . . . . ?
C42 C47 C46 C45 -0.4(5) . . . . ?
C26 N11 C78 N10 1.1(4) . . . . ?
C26 N11 C78 C77 179.9(3) . . . . ?
C26 N12 C79 N10 1.8(4) . . . . ?
C26 N12 C79 C80 -179.4(3) . . . . ?
C26 C23 C24 C25 179.5(3) . . . . ?
C26 C23 C22 C21 -178.8(4) . . . . ?
C27 N4 C41 N3 -0.1(4) . . . . ?
C27 N4 C41 C42 179.5(2) . . . . ?
C27 N5 C119 N3 0.7(4) . . . . ?
C27 N5 C119 C116 -177.2(2) . . . . ?
C27 C28 C33 C32 177.1(3) . . . . ?
C27 C28 C29 C30 -179.0(3) . . . . ?
C121 C126 C125 C124 -0.8(5) . . . . ?
C78 N10 C79 N12 -1.3(4) . . . . ?
C78 N10 C79 C80 179.8(3) . . . . ?
C78 N11 C26 N12 -0.6(4) . . . . ?
C78 N11 C26 C23 179.5(3) . . . . ?
C78 C77 C76 C75 177.7(3) . . . . ?
C78 C77 C252 C263 -176.9(3) . . . . ?
C79 N10 C78 N11 -0.2(4) . . . . ?
C79 N10 C78 C77 -179.0(2) . . . . ?
C79 N12 C26 N11 -0.7(4) . . . . ?
C79 N12 C26 C23 179.2(3) . . . . ?
C79 C80 C81 C82 -179.0(3) . . . . ?
C79 C80 C85 C84 179.9(3) . . . . ?
C9 C241 C239 C38 50.9(3) . . . . ?
C9 C241 C239 C102 -70.6(3) . . . . ?
C9 C241 C239 C240 171.1(3) . . . . ?
C9 C241 C243 C245 -0.7(5) . . . . ?
C9 C242 C244 C245 0.1(5) . . . . ?
C199 N14 C198 N13 -2.7(4) . . . . ?
C199 N14 C198 C195 176.0(2) . . . . ?
C199 N15 C120 N13 -0.5(4) . . . . ?
C199 N15 C120 C121 179.0(2) . . . . ?
C199 C200 C201 C202 176.1(3) . . . . ?
C199 C200 C205 C204 -176.2(5) . . . . ?
C216 C217 C218 C219 0.4(5) . . . . ?
C161 C166 C165 C164 0.5(5) . . . . ?
C161 C162 C163 C164 -0.2(5) . . . . ?
C116 C117 C118 C113 -0.2(5) . . . . ?
C116 C115 C114 C113 -0.9(6) . . . . ?
C120 N13 C198 N14 0.9(4) . . . . ?
C120 N13 C198 C195 -177.8(2) . . . . ?
C120 N15 C199 N14 -1.6(4) . . . . ?
C120 N15 C199 C200 178.3(3) . . . . ?
C120 C121 C122 C123 177.9(3) . . . . ?
C120 C121 C126 C125 -176.8(3) . . . . ?
C194 C195 C198 N13 -178.2(3) . . . . ?
C194 C195 C198 N14 3.0(4) . . . . ?
C194 C195 C196 C197 -2.8(5) . . . . ?
C241 C9 C242 C10 -174.3(3) . . . . ?
C241 C9 C242 C244 1.1(4) . . . . ?
C241 C243 C245 C244 1.8(6) . . . . ?
C193 C192 C197 C196 2.3(5) . . . . ?
C193 C192 C191 N22 0.2(5) . . . . ?
C13 C10 C242 C9 -52.1(3) . . . . ?
C13 C10 C242 C244 132.9(3) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C13 C18 C17 C16 -1.4(8) . . . . ?
C38 C37 C36 C35 -1.3(5) . . . . ?
C38 C39 C40 C35 -0.9(5) . . . . ?
C166 C161 C160 N19 -176.3(3) . . . . ?
C166 C161 C160 N20 2.5(4) . . . . ?
C166 C161 C162 C163 1.5(4) . . . . ?
C10 C13 C14 C15 175.3(3) . . . . ?
C10 C13 C18 C17 -174.9(4) . . . . ?
C10 C242 C244 C245 175.2(3) . . . . ?
C73 N2 C70 C71 133.2(3) . . . . ?
C73 N2 C70 C69 -47.9(4) . . . . ?
C73 C74 C263 C252 175.4(3) . . . . ?
C73 C74 C75 C76 -174.6(3) . . . . ?
C67 C64 C62 C63 -14.0(4) . . . . ?
C67 C64 C62 C61 167.4(4) . . . . ?
C160 N19 C238 N18 0.2(4) . . . . ?
C160 N19 C238 C235 -178.7(3) . . . . ?
C160 N20 C159 N18 -0.2(4) . . . . ?
C160 N20 C159 C156 -179.5(3) . . . . ?
C160 C161 C166 C165 176.6(3) . . . . ?
C160 C161 C162 C163 -176.7(3) . . . . ?
C28 C33 C32 C31 2.7(5) . . . . ?
C119 N3 C41 N4 1.3(4) . . . . ?
C119 N3 C41 C42 -178.4(2) . . . . ?
C119 N5 C27 N4 0.6(4) . . . . ?
C119 N5 C27 C28 -179.8(2) . . . . ?
C119 C116 C117 C118 -178.4(3) . . . . ?
C119 C116 C115 C114 179.0(3) . . . . ?
C210 C211 C212 C207 0.2(11) . . . . ?
C210 C209 C208 C207 -1.2(11) . . . . ?
C242 C9 C241 C239 177.1(3) . . . . ?
C242 C9 C241 C243 -0.8(4) . . . . ?
C242 C244 C245 C243 -1.5(6) . . . . ?
C159 N18 C238 N19 -0.9(4) . . . . ?
C159 N18 C238 C235 178.0(3) . . . . ?
C159 N20 C160 N19 -0.6(4) . . . . ?
C159 N20 C160 C161 -179.4(2) . . . . ?
C159 C156 C155 C154 -178.1(5) . . . . ?
C159 C156 C158 C157 178.3(3) . . . . ?
C162 C161 C166 C165 -1.6(4) . . . . ?
C162 C161 C160 N19 1.9(4) . . . . ?
C162 C161 C160 N20 -179.3(3) . . . . ?
C76 C77 C78 N10 0.0(4) . . . . ?
C76 C77 C78 N11 -178.8(3) . . . . ?
C76 C77 C252 C263 1.9(4) . . . . ?
C70 N2 C73 C74 177.7(3) . . . . ?
C70 C71 C72 C67 -2.4(6) . . . . ?
C70 C69 C68 C67 -1.4(6) . . . . ?
C220 C219 C218 C217 0.4(5) . . . . ?
C80 C81 C82 C83 -1.2(5) . . . . ?
C80 C85 C84 C83 -0.7(6) . . . . ?
C239 C241 C243 C245 -178.4(3) . . . . ?
C239 C38 C37 C36 177.1(3) . . . . ?
C239 C38 C39 C40 -176.0(3) . . . . ?
C217 C216 C221 C220 2.2(4) . . . . ?
C217 C216 C213 C210 -130.5(3) . . . . ?
C217 C216 C213 C215 108.0(3) . . . . ?
C217 C216 C213 C214 -10.5(4) . . . . ?
C37 C38 C239 C241 -125.8(3) . . . . ?
C37 C38 C239 C102 -8.2(4) . . . . ?
C37 C38 C239 C240 111.4(3) . . . . ?
C37 C38 C39 C40 4.1(4) . . . . ?
C196 C195 C198 N13 3.0(4) . . . . ?
C196 C195 C198 N14 -175.8(3) . . . . ?
C196 C195 C194 C193 2.3(4) . . . . ?
C45 C44 C43 C42 -0.6(5) . . . . ?
C200 C201 C202 C203 0.0(5) . . . . ?
C200 C205 C204 C203 0.1(10) . . . . ?
C35 N8 C34 C31 -176.9(3) . . . . ?
C47 C42 C43 C44 -0.2(5) . . . . ?
C221 C216 C217 C218 -1.6(4) . . . . ?
C221 C216 C213 C210 50.8(3) . . . . ?
C221 C216 C213 C215 -70.7(3) . . . . ?
C221 C216 C213 C214 170.8(3) . . . . ?
C221 C220 C219 C218 0.1(4) . . . . ?
C221 C220 C222 C225 -44.8(4) . . . . ?
C221 C220 C222 C223 76.9(4) . . . . ?
C221 C220 C222 C224 -163.0(3) . . . . ?
C238 N19 C160 N20 0.6(4) . . . . ?
C238 N19 C160 C161 179.4(2) . . . . ?
C238 N18 C159 N20 0.9(4) . . . . ?
C238 N18 C159 C156 -179.8(3) . . . . ?
C238 C235 C236 C237 177.5(3) . . . . ?
C238 C235 C234 C233 -178.6(3) . . . . ?
C252 C77 C78 N10 178.8(3) . . . . ?
C252 C77 C78 N11 0.0(4) . . . . ?
C252 C77 C76 C75 -1.1(4) . . . . ?
C23 C24 C25 C20 -0.2(5) . . . . ?
C124 C123 C122 C121 -1.3(5) . . . . ?
C117 C116 C119 N3 -7.4(4) . . . . ?
C117 C116 C119 N5 170.6(3) . . . . ?
C117 C116 C115 C114 0.2(5) . . . . ?
C197 C192 C193 C194 -2.7(4) . . . . ?
C197 C192 C191 N22 179.9(3) . . . . ?
C167 N21 C168 C169 23.7(5) . . . . ?
C167 N21 C168 C173 -158.9(3) . . . . ?
C167 C164 C165 C166 -178.8(3) . . . . ?
C167 C164 C163 C162 178.7(3) . . . . ?
C31 C30 C29 C28 1.2(6) . . . . ?
C235 C234 C233 C232 0.9(6) . . . . ?
C46 C45 C44 C43 0.9(5) . . . . ?
C46 C45 C48 N1 -7.6(5) . . . . ?
C165 C164 C167 N21 4.2(5) . . . . ?
C165 C164 C163 C162 -0.9(5) . . . . ?
C34 N8 C35 C36 141.7(3) . . . . ?
C34 N8 C35 C40 -38.4(4) . . . . ?
C34 C31 C30 C29 176.3(3) . . . . ?
C34 C31 C32 C33 -178.3(3) . . . . ?
C123 C124 C127 N16 -10.9(5) . . . . ?
C123 C124 C125 C126 -0.5(5) . . . . ?
C156 C155 C154 C153 -0.5(10) . . . . ?
C156 C158 C157 C153 -0.1(6) . . . . ?
C128 N16 C127 C124 176.1(3) . . . . ?
C128 C133 C132 C131 1.3(6) . . . . ?
C263 C74 C73 N2 -18.8(4) . . . . ?
C263 C74 C75 C76 3.0(4) . . . . ?
C101 C96 C93 C90 48.9(4) . . . . ?
C101 C96 C93 C94 -73.5(4) . . . . ?
C101 C96 C93 C95 168.1(3) . . . . ?
C101 C96 C97 C98 0.0(7) . . . . ?
C101 C100 C103 C106 -52.1(4) . . . . ?
C101 C100 C103 C105 69.1(4) . . . . ?
C101 C100 C103 C104 -171.4(3) . . . . ?
C101 C100 C99 C98 1.0(5) . . . . ?
C96 C101 C100 C103 177.9(3) . . . . ?
C96 C101 C100 C99 -1.8(5) . . . . ?
C96 C97 C98 C99 -0.7(7) . . . . ?
C106 C107 C108 C109 1.1(6) . . . . ?
C106 C111 C110 C109 -1.7(7) . . . . ?
C168 N21 C167 C164 -177.7(3) . . . . ?
C20 C21 C22 C23 -1.1(7) . . . . ?
C75 C74 C73 N2 158.8(3) . . . . ?
C75 C74 C263 C252 -2.2(4) . . . . ?
C33 C28 C29 C30 1.2(5) . . . . ?
C122 C121 C120 N13 -1.0(4) . . . . ?
C122 C121 C120 N15 179.5(3) . . . . ?
C122 C121 C126 C125 1.1(5) . . . . ?
C163 C164 C167 N21 -175.3(3) . . . . ?
C163 C164 C165 C166 0.8(5) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C44 C45 C48 N1 170.4(3) . . . . ?
C232 C237 C236 C235 1.2(5) . . . . ?
C24 C23 C22 C21 2.7(6) . . . . ?
C207 N23 C206 C203 176.8(4) . . . . ?
C127 N16 C128 C133 -139.8(3) . . . . ?
C127 N16 C128 C129 38.3(5) . . . . ?
C127 C124 C123 C122 -175.4(3) . . . . ?
C127 C124 C125 C126 176.5(3) . . . . ?
C213 C216 C217 C218 179.7(3) . . . . ?
C213 C216 C221 C220 -179.0(3) . . . . ?
C213 C210 C211 C212 177.6(6) . . . . ?
C213 C210 C209 C208 -177.1(5) . . . . ?
C126 C121 C120 N13 176.8(3) . . . . ?
C126 C121 C120 N15 -2.7(4) . . . . ?
C126 C121 C122 C123 0.0(5) . . . . ?
C36 C35 C40 C39 -3.5(5) . . . . ?
C225 C230 C229 C228 0.5(5) . . . . ?
C228 N24 C231 C232 178.1(3) . . . . ?
C228 C227 C226 C225 -0.3(6) . . . . ?
C39 C38 C239 C241 54.3(3) . . . . ?
C39 C38 C239 C102 171.9(3) . . . . ?
C39 C38 C239 C240 -68.5(4) . . . . ?
C39 C38 C37 C36 -3.0(4) . . . . ?
C63 C62 C61 C60 0.5(7) . . . . ?
C63 C58 C55 C52 29.9(5) . . . . ?
C63 C58 C55 C56 -92.9(4) . . . . ?
C63 C58 C55 C57 148.0(4) . . . . ?
C63 C58 C59 C60 0.1(7) . . . . ?
C100 C101 C96 C93 -179.2(3) . . . . ?
C100 C101 C96 C97 1.3(5) . . . . ?
C100 C99 C98 C97 0.2(6) . . . . ?
C219 C220 C221 C216 -1.5(4) . . . . ?
C219 C220 C222 C225 135.1(3) . . . . ?
C219 C220 C222 C223 -103.2(4) . . . . ?
C219 C220 C222 C224 16.9(5) . . . . ?
C19 N9 C16 C15 -35.7(5) . . . . ?
C19 N9 C16 C17 148.9(4) . . . . ?
C19 C20 C25 C24 -177.9(3) . . . . ?
C19 C20 C21 C22 178.6(4) . . . . ?
C171 C170 C169 C168 0.2(6) . . . . ?
C171 C172 C173 C168 1.7(6) . . . . ?
C237 C232 C231 N24 -171.4(3) . . . . ?
C237 C232 C233 C234 -0.9(5) . . . . ?
C131 C130 C129 C128 1.2(6) . . . . ?
C131 C134 C137 C142 -48.9(4) . . . . ?
C131 C134 C137 C138 133.5(4) . . . . ?
C81 C80 C85 C84 1.1(5) . . . . ?
C201 C200 C205 C204 1.2(8) . . . . ?
C201 C202 C203 C206 -176.9(4) . . . . ?
C201 C202 C203 C204 1.4(7) . . . . ?
C109 N6 C112 C113 -176.3(3) . . . . ?
C191 N22 C188 C187 -137.2(3) . . . . ?
C191 N22 C188 C189 48.6(5) . . . . ?
C191 C192 C193 C194 177.1(3) . . . . ?
C191 C192 C197 C196 -177.5(3) . . . . ?
C115 C116 C119 N3 173.8(3) . . . . ?
C115 C116 C119 N5 -8.1(4) . . . . ?
C115 C116 C117 C118 0.3(5) . . . . ?
C202 C203 C206 N23 7.7(8) . . . . ?
C202 C203 C204 C205 -1.4(9) . . . . ?
C11 C10 C242 C9 70.1(3) . . . . ?
C11 C10 C242 C244 -104.9(3) . . . . ?
C230 C225 C222 C220 113.4(3) . . . . ?
C230 C225 C222 C223 -5.0(5) . . . . ?
C230 C225 C222 C224 -125.5(4) . . . . ?
C230 C225 C226 C227 0.9(5) . . . . ?
C40 C35 C36 C37 4.6(5) . . . . ?
C48 N1 C49 C50 -39.4(5) . . . . ?
C48 N1 C49 C54 144.4(4) . . . . ?
C48 C45 C46 C47 177.7(3) . . . . ?
C48 C45 C44 C43 -177.2(3) . . . . ?
C16 N9 C19 C20 172.6(3) . . . . ?
C103 C106 C107 C108 180.0(3) . . . . ?
C103 C106 C111 C110 -179.7(4) . . . . ?
C103 C100 C99 C98 -178.6(3) . . . . ?
C236 C235 C234 C233 0.2(5) . . . . ?
C229 C228 C227 C226 -0.3(5) . . . . ?
C25 C20 C19 N9 3.1(5) . . . . ?
C25 C20 C21 C22 -1.3(6) . . . . ?
C64 C67 C68 C69 -174.1(3) . . . . ?
C64 C67 C72 C71 176.0(3) . . . . ?
C64 C62 C61 C60 179.1(5) . . . . ?
C62 C63 C58 C55 177.1(3) . . . . ?
C62 C63 C58 C59 0.7(6) . . . . ?
C62 C61 C60 C59 0.4(9) . . . . ?
C30 C31 C34 N8 8.4(5) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C243 C241 C239 C38 -131.4(3) . . . . ?
C243 C241 C239 C102 107.1(3) . . . . ?
C243 C241 C239 C240 -11.2(4) . . . . ?
C32 C31 C34 N8 -173.7(3) . . . . ?
C32 C31 C30 C29 -1.6(5) . . . . ?
C118 C113 C114 C115 1.0(6) . . . . ?
C118 C113 C112 N6 -9.6(6) . . . . ?
C133 C128 C129 C130 4.1(6) . . . . ?
C71 C70 C69 C68 -0.1(5) . . . . ?
C188 N22 C191 C192 -173.8(3) . . . . ?
C188 C187 C186 C185 1.6(6) . . . . ?
C231 N24 C228 C229 -12.3(5) . . . . ?
C231 N24 C228 C227 170.1(3) . . . . ?
C231 C232 C237 C236 179.5(3) . . . . ?
C231 C232 C233 C234 179.5(3) . . . . ?
C155 C156 C158 C157 -1.0(5) . . . . ?
C69 C70 C71 C72 1.9(5) . . . . ?
C234 C235 C236 C237 -1.2(5) . . . . ?
C132 C131 C130 C129 -5.1(6) . . . . ?
C132 C131 C134 C137 126.8(4) . . . . ?
C132 C131 C134 C136 8.1(5) . . . . ?
C132 C131 C134 C135 -109.7(4) . . . . ?
C58 C63 C62 C64 -179.7(3) . . . . ?
C58 C63 C62 C61 -1.0(6) . . . . ?
C58 C59 C60 C61 -0.7(9) . . . . ?
C130 C131 C132 C133 3.8(5) . . . . ?
C130 C131 C134 C137 -54.5(4) . . . . ?
C130 C131 C134 C136 -173.2(3) . . . . ?
C130 C131 C134 C135 69.0(5) . . . . ?
C14 C13 C10 C242 121.2(3) . . . . ?
C14 C13 C10 C11 2.3(4) . . . . ?
C14 C13 C10 C12 -116.0(3) . . . . ?
C14 C13 C18 C17 0.6(6) . . . . ?
C90 C89 C88 C87 -0.5(10) . . . . ?
C90 C91 C92 C87 1.6(8) . . . . ?
C52 C51 C50 C49 -0.3(5) . . . . ?
C52 C53 C54 C49 -2.8(6) . . . . ?
C68 C67 C64 C62 99.4(4) . . . . ?
C68 C67 C64 C66 -21.1(5) . . . . ?
C68 C67 C64 C65 -140.1(3) . . . . ?
C68 C67 C72 C71 0.9(5) . . . . ?
C222 C220 C221 C216 178.5(3) . . . . ?
C222 C220 C219 C218 -179.8(3) . . . . ?
C222 C225 C230 C229 -176.6(3) . . . . ?
C222 C225 C226 C227 176.8(3) . . . . ?
C49 N1 C48 C45 179.6(3) . . . . ?
C93 C96 C97 C98 -179.5(4) . . . . ?
C93 C90 C89 C88 178.1(5) . . . . ?
C93 C90 C91 C92 -178.9(4) . . . . ?
C152 N17 C149 C150 36.6(6) . . . . ?
C152 N17 C149 C148 -149.0(4) . . . . ?
C152 C153 C157 C158 -177.5(3) . . . . ?
C152 C153 C154 C155 177.7(5) . . . . ?
C134 C131 C132 C133 -177.4(3) . . . . ?
C134 C131 C130 C129 176.1(4) . . . . ?
C134 C137 C138 C139 179.3(4) . . . . ?
C55 C58 C59 C60 -176.3(5) . . . . ?
C55 C52 C51 C50 175.6(3) . . . . ?
C55 C52 C53 C54 -174.0(3) . . . . ?
C72 C67 C64 C62 -75.4(4) . . . . ?
C72 C67 C64 C66 164.0(3) . . . . ?
C72 C67 C64 C65 45.0(4) . . . . ?
C72 C67 C68 C69 1.0(5) . . . . ?
C158 C156 C155 C154 1.3(7) . . . . ?
C29 C28 C33 C32 -3.1(5) . . . . ?
C82 C83 C86 N7 172.7(3) . . . . ?
C82 C83 C84 C85 -0.6(6) . . . . ?
C43 C42 C47 C46 0.7(5) . . . . ?
C85 C80 C81 C82 -0.2(5) . . . . ?
C51 C52 C55 C58 55.1(4) . . . . ?
C51 C52 C55 C56 175.1(3) . . . . ?
C51 C52 C55 C57 -66.1(4) . . . . ?
C51 C52 C53 C54 2.4(6) . . . . ?
C50 C49 C54 C53 1.4(6) . . . . ?
C142 C137 C138 C139 1.6(6) . . . . ?
C142 C141 C140 C139 0.7(6) . . . . ?
C97 C96 C93 C90 -131.6(4) . . . . ?
C97 C96 C93 C94 106.0(5) . . . . ?
C97 C96 C93 C95 -12.5(5) . . . . ?
C99 C100 C103 C106 127.5(3) . . . . ?
C99 C100 C103 C105 -111.2(3) . . . . ?
C99 C100 C103 C104 8.2(4) . . . . ?
C86 N7 C87 C88 9.0(8) . . . . ?
C86 N7 C87 C92 -173.8(4) . . . . ?
C86 C83 C82 C81 -178.6(3) . . . . ?
C86 C83 C84 C85 179.5(3) . . . . ?
C12 C10 C242 C9 -173.1(3) . . . . ?
C12 C10 C242 C244 11.9(4) . . . . ?
C185 C190 C189 C188 -0.6(7) . . . . ?
C89 C90 C93 C96 -115.6(4) . . . . ?
C89 C90 C93 C94 3.4(5) . . . . ?
C89 C90 C93 C95 123.2(4) . . . . ?
C89 C90 C91 C92 -2.7(7) . . . . ?
C227 C228 C229 C230 0.2(5) . . . . ?
C107 C106 C103 C100 119.2(4) . . . . ?
C107 C106 C103 C105 0.1(5) . . . . ?
C107 C106 C103 C104 -118.8(4) . . . . ?
C107 C106 C111 C110 0.6(6) . . . . ?
C226 C225 C230 C229 -1.0(5) . . . . ?
C226 C225 C222 C220 -62.2(4) . . . . ?
C226 C225 C222 C223 179.4(3) . . . . ?
C226 C225 C222 C224 58.9(4) . . . . ?
C157 C153 C152 N17 -179.2(4) . . . . ?
C157 C153 C154 C155 -0.6(10) . . . . ?
C125 C124 C123 C122 1.6(5) . . . . ?
C125 C124 C127 N16 172.1(3) . . . . ?
C87 N7 C86 C83 -176.1(3) . . . . ?
C129 C128 C133 C132 -5.3(5) . . . . ?
C170 C171 C172 C173 0.6(6) . . . . ?
C170 C171 C174 C177 -65.2(4) . . . . ?
C170 C171 C174 C175 176.4(4) . . . . ?
C170 C171 C174 C176 57.3(4) . . . . ?
C114 C113 C118 C117 -0.4(5) . . . . ?
C114 C113 C112 N6 169.6(4) . . . . ?
C137 C142 C141 C143 175.5(3) . . . . ?
C137 C142 C141 C140 -1.0(5) . . . . ?
C137 C138 C139 C140 -1.9(7) . . . . ?
C233 C232 C237 C236 -0.2(5) . . . . ?
C233 C232 C231 N24 8.2(5) . . . . ?
C112 N6 C109 C108 -173.6(4) . . . . ?
C112 N6 C109 C110 10.6(6) . . . . ?
C112 C113 C118 C117 178.8(3) . . . . ?
C112 C113 C114 C115 -178.2(4) . . . . ?
C108 C109 C110 C111 2.4(6) . . . . ?
C88 C87 C92 C91 0.2(8) . . . . ?
C178 C177 C174 C171 -45.2(4) . . . . ?
C178 C177 C174 C175 74.7(4) . . . . ?
C178 C177 C174 C176 -165.3(3) . . . . ?
C178 C177 C181 C180 -0.1(6) . . . . ?
C178 C179 C182 C185 41.5(5) . . . . ?
C178 C179 C182 C184 -80.4(4) . . . . ?
C178 C179 C182 C183 158.9(4) . . . . ?
C178 C179 C262 C180 -1.4(6) . . . . ?
C149 N17 C152 C153 -171.4(3) . . . . ?
C149 C148 C147 C146 1.7(9) . . . . ?
C15 C16 C17 C18 1.5(7) . . . . ?
C177 C178 C179 C182 -179.3(3) . . . . ?
C177 C178 C179 C262 4.0(6) . . . . ?
C177 C181 C180 C262 2.5(7) . . . . ?
C53 C52 C55 C58 -128.6(4) . . . . ?
C53 C52 C55 C56 -8.6(5) . . . . ?
C53 C52 C55 C57 110.3(4) . . . . ?
C53 C52 C51 C50 -0.9(5) . . . . ?
C169 C168 C173 C172 -2.9(5) . . . . ?
C21 C20 C19 N9 -176.7(4) . . . . ?
C21 C20 C25 C24 1.9(5) . . . . ?
C172 C171 C170 C169 -1.5(6) . . . . ?
C172 C171 C174 C177 111.8(4) . . . . ?
C172 C171 C174 C175 -6.7(5) . . . . ?
C172 C171 C174 C176 -125.7(4) . . . . ?
C146 C143 C141 C142 48.4(5) . . . . ?
C146 C143 C141 C140 -135.4(4) . . . . ?
C146 C151 C150 C149 -0.9(7) . . . . ?
C154 C153 C152 N17 2.6(7) . . . . ?
C154 C153 C157 C158 0.8(7) . . . . ?
C84 C83 C82 C81 1.5(5) . . . . ?
C84 C83 C86 N7 -7.4(5) . . . . ?
C187 C188 C189 C190 3.4(6) . . . . ?
C174 C171 C170 C169 175.7(3) . . . . ?
C174 C171 C172 C173 -176.4(4) . . . . ?
C174 C177 C181 C180 178.7(4) . . . . ?
C66 C64 C62 C63 108.4(4) . . . . ?
C66 C64 C62 C61 -70.2(4) . . . . ?
C54 C49 C50 C51 0.1(5) . . . . ?
C22 C23 C24 C25 -2.1(5) . . . . ?
C111 C106 C103 C100 -60.6(4) . . . . ?
C111 C106 C103 C105 -179.6(3) . . . . ?
C111 C106 C103 C104 61.5(4) . . . . ?
C111 C106 C107 C108 -0.3(6) . . . . ?
C65 C64 C62 C63 -133.3(3) . . . . ?
C65 C64 C62 C61 48.1(5) . . . . ?
C186 C185 C190 C189 -1.7(6) . . . . ?
C186 C185 C182 C179 50.2(5) . . . . ?
C186 C185 C182 C184 170.4(4) . . . . ?
C186 C185 C182 C183 -70.5(5) . . . . ?
C136 C134 C137 C142 73.4(4) . . . . ?
C136 C134 C137 C138 -104.2(4) . . . . ?
C179 C178 C177 C174 178.0(3) . . . . ?
C179 C178 C177 C181 -3.2(6) . . . . ?
C18 C13 C10 C242 -63.7(4) . . . . ?
C18 C13 C10 C11 177.4(3) . . . . ?
C18 C13 C10 C12 59.1(4) . . . . ?
C18 C13 C14 C15 0.0(5) . . . . ?
C190 C185 C186 C187 1.2(6) . . . . ?
C190 C185 C182 C179 -135.5(4) . . . . ?
C190 C185 C182 C184 -15.3(5) . . . . ?
C190 C185 C182 C183 103.8(5) . . . . ?
C189 C188 C187 C186 -3.9(5) . . . . ?
C110 C109 C108 C107 -2.2(6) . . . . ?
C143 C146 C151 C150 -172.9(4) . . . . ?
C143 C146 C147 C148 172.7(5) . . . . ?
C143 C141 C140 C139 -175.7(4) . . . . ?
C206 N23 C207 C208 -175.1(5) . . . . ?
C206 N23 C207 C212 3.0(7) . . . . ?
C206 C203 C204 C205 176.9(6) . . . . ?
C141 C142 C137 C134 -177.9(3) . . . . ?
C141 C142 C137 C138 -0.2(5) . . . . ?
C141 C140 C139 C138 0.8(8) . . . . ?
C182 C185 C186 C187 175.9(3) . . . . ?
C182 C185 C190 C189 -176.2(4) . . . . ?
C182 C179 C262 C180 -178.0(4) . . . . ?
C173 C168 C169 C170 2.0(5) . . . . ?
C17 C16 C15 C14 -0.9(6) . . . . ?
C181 C177 C174 C171 136.0(4) . . . . ?
C181 C177 C174 C175 -104.1(4) . . . . ?
C181 C177 C174 C176 15.9(5) . . . . ?
C181 C180 C262 C179 -1.7(7) . . . . ?
C151 C146 C143 C141 -124.8(4) . . . . ?
C151 C146 C143 C144 -5.9(6) . . . . ?
C151 C146 C143 C145 112.8(5) . . . . ?
C151 C146 C147 C148 -3.3(8) . . . . ?
C91 C90 C93 C96 60.2(4) . . . . ?
C91 C90 C93 C94 179.3(4) . . . . ?
C91 C90 C93 C95 -60.9(5) . . . . ?
C91 C90 C89 C88 2.1(7) . . . . ?
C205 C200 C201 C202 -1.3(6) . . . . ?
C135 C134 C137 C142 -168.8(3) . . . . ?
C135 C134 C137 C138 13.6(5) . . . . ?
C59 C58 C55 C52 -153.8(4) . . . . ?
C59 C58 C55 C56 83.4(5) . . . . ?
C59 C58 C55 C57 -35.6(5) . . . . ?
C92 C87 C88 C89 -0.7(10) . . . . ?
C150 C149 C148 C147 0.5(8) . . . . ?
C262 C179 C182 C185 -142.0(4) . . . . ?
C262 C179 C182 C184 96.2(5) . . . . ?
C262 C179 C182 C183 -24.6(6) . . . . ?
C144 C143 C141 C142 -73.8(4) . . . . ?
C144 C143 C141 C140 102.4(4) . . . . ?
C211 C210 C213 C216 53.5(5) . . . . ?
C211 C210 C213 C215 172.7(5) . . . . ?
C211 C210 C213 C214 -68.9(5) . . . . ?
C211 C210 C209 C208 2.3(9) . . . . ?
C209 C210 C213 C216 -127.2(5) . . . . ?
C209 C210 C213 C215 -8.0(6) . . . . ?
C209 C210 C213 C214 110.4(5) . . . . ?
C209 C210 C211 C212 -1.8(9) . . . . ?
C148 C149 C150 C151 -0.9(7) . . . . ?
C208 C207 C212 C211 0.9(10) . . . . ?
C147 C146 C143 C141 59.5(5) . . . . ?
C147 C146 C143 C144 178.4(4) . . . . ?
C147 C146 C143 C145 -63.0(6) . . . . ?
C147 C146 C151 C150 2.9(7) . . . . ?
C204 C203 C206 N23 -170.6(6) . . . . ?
C212 C207 C208 C209 -0.5(9) . . . . ?
O1' C8' C6' C7' 49.8(7) . . . . ?
O1' C8' C6' C5' -127.7(6) . . . . ?
C145 C143 C141 C142 167.9(4) . . . . ?
C145 C143 C141 C140 -15.8(5) . . . . ?
N1' C8' C6' C7' -135.7(6) . . . . ?
N1' C8' C6' C5' 46.7(7) . . . . ?
C8' N1' C11' C277 -119.3(11) . . . . ?
C8' N1' C9' C10' -98.7(11) . . . . ?
C8' C6' C5' C4' 177.5(4) . . . . ?
C1' C1 C7' C6' -179.6(5) . . . . ?
C3' C1 C7' C6' 0.0 . . . . ?
C1 C3' C4' C5' 0.0 . . . . ?
C1 C7' C6' C8' -177.6(4) . . . . ?
C1 C7' C6' C5' 0.0 . . . . ?
C7' C6' C5' C4' 0.0 . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C4' C3' C1 C1' 179.6(5) . . . . ?
C4' C3' C1 C7' 0.0 . . . . ?
C11' N1' C8' O1' -163.3(8) . . . . ?
C11' N1' C8' C6' 22.2(11) . . . . ?
C11' N1' C9' C10' 70.0(13) . . . . ?
C9' N1' C8' O1' 4.4(11) . . . . ?
C9' N1' C8' C6' -170.0(6) . . . . ?
C9' N1' C11' C277 72.9(12) . . . . ?
C6" O266 C7" C8" 169.9(5) . . . . ?
C7" O266 C6" C5" 176.3(5) . . . . ?
C250 N247 C251 C254 -153(2) . . . . ?
C250 N247 C246 C4 -172.3(14) . . . . ?
C250 N247 C246 O248 5.6(18) . . . . ?
C7 C3 C6 C4 -125.3(9) . . . . ?
C7 C3 C276 C275 124.6(9) . . . . ?
C251 N247 C250 C273 -45(3) . . . . ?
C251 N247 C246 C4 38(2) . . . . ?
C251 N247 C246 O248 -143.7(16) . . . . ?
C3 C6 C4 C2 0.0 . . . . ?
C3 C6 C4 C246 177.9(11) . . . . ?
C6 C3 C276 C275 0.0 . . . . ?
C6 C4 C2 C275 0.0 . . . . ?
C6 C4 C246 N247 32.3(17) . . . . ?
C6 C4 C246 O248 -145.7(12) . . . . ?
C4 C2 C275 C276 0.0 . . . . ?
C2 C4 C246 N247 -149.8(11) . . . . ?
C2 C4 C246 O248 32.3(19) . . . . ?
C2 C275 C276 C3 0.0 . . . . ?
C276 C3 C6 C4 0.0 . . . . ?
C246 N247 C250 C273 168.8(17) . . . . ?
C246 N247 C251 C254 -22(3) . . . . ?
C246 C4 C2 C275 -178.0(11) . . . . ?
C5 O8 C247 C249 170.9(11) . . . . ?
C247 O8 C5 C248 -174.2(10) . . . . ?
C253 C8 O1 C255 -178.4(11) . . . . ?
C256 C255 O1 C8 156.9(12) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.459
_oxdiff_exptl_absorpt_empirical_full_min 0.716
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FPOC
_database_code_depnum_ccdc_archive 'CCDC 2223966'
loop_
_audit_author_name
_audit_author_address
FPOC
;JINAN University
China
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)

;
_audit_creation_date             2022-11-03
_chemical_formula_sum            'C122 H104 Cl6 N12'
_chemical_formula_weight         1950.870
_refine_ls_R_factor_all          0.225
_cell_length_a                   6.7911(2)
_cell_length_b                   35.2215(12)
_cell_length_c                   48.2587(19)
_cell_angle_alpha                90.000
_cell_angle_beta                 91.323(4)
_cell_angle_gamma                90.000
_cell_volume                     11540.1(7)
_cell_formula_units_Z            4
_symmetry_cell_setting           monoclinic
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Cl ? ?
N ? ?
C ? ?
H ? ?


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.0302(5) 0.5182(1) 0.2696(1) 1.000 4 e ? d Uani 0.1175(9) ? ?
Cl6 Cl -0.4607(5) 0.0606(1) 0.2695(1) 1.000 4 e ? d Uani 0.1219(10) ? ?
Cl3 Cl -0.0368(5) 0.4423(1) 0.2912(1) 1.000 4 e ? d Uani 0.1216(10) ? ?
Cl2 Cl 0.2920(6) 0.4676(1) 0.2603(1) 1.000 4 e ? d Uani 0.1565(16) ? ?
Cl4 Cl -0.4420(6) 0.1368(1) 0.2908(1) 1.000 4 e ? d Uani 0.1462(13) ? ?
Cl5 Cl -0.7794(6) 0.1122(1) 0.2595(1) 1.000 4 e ? d Uani 0.1588(16) ? ?
N8 N -0.5347(7) 0.2561(2) 0.2458(2) 1.000 4 e ? d Uani 0.0743(12) ? ?
N7 N -0.4991(8) 0.2977(2) 0.2066(2) 1.000 4 e ? d Uani 0.0763(13) ? ?
N9 N -0.4553(7) 0.3208(2) 0.2515(2) 1.000 4 e ? d Uani 0.0724(12) ? ?
N4 N -0.4059(9) 0.2342(2) 0.3910(2) 1.000 4 e ? d Uani 0.0788(14) ? ?
C55 C -0.6022(9) -0.0314(2) 0.0927(1) 1.000 4 e ? d Uani 0.0538(11) ? ?
H55 H -0.6788 -0.0166 0.1042 1.000 4 e ? calc Uiso 0.06500 ? ?
C63 C -0.4746(9) -0.0578(2) 0.1045(1) 1.000 4 e ? d Uani 0.0553(11) ? ?
C28 C -0.4677(8) 0.2435(2) 0.3028(2) 1.000 4 e ? d Uani 0.0653(13) ? ?
H28 H -0.4689 0.2225 0.2911 1.000 4 e ? calc Uiso 0.07800 ? ?
C54 C -0.6197(10) -0.0261(2) 0.0646(1) 1.000 4 e ? d Uani 0.0614(12) ? ?
C27 C -0.4527(9) 0.2388(2) 0.3311(2) 1.000 4 e ? d Uani 0.0682(14) ? ?
H27 H -0.4374 0.2144 0.3382 1.000 4 e ? calc Uiso 0.08200 ? ?
C66 C -0.4683(9) -0.0614(2) 0.1365(1) 1.000 4 e ? d Uani 0.0552(11) ? ?
C69 C -0.4164(9) -0.0213(2) 0.1485(1) 1.000 4 e ? d Uani 0.0537(12) ? ?
C40 C -0.6116(8) 0.1949(2) 0.2092(2) 1.000 4 e ? d Uani 0.0719(14) ? ?
H40 H -0.6080 0.1910 0.2283 1.000 4 e ? calc Uiso 0.08600 ? ?
C26 C -0.4598(9) 0.2697(2) 0.3497(2) 1.000 4 e ? d Uani 0.0753(14) ? ?
C112 C -0.0882(10) 0.6386(2) 0.1063(2) 1.000 4 e ? d Uani 0.0714(13) ? ?
N5 N -0.645(1) 0.1376(2) 0.1193(2) 1.000 4 e ? d Uani 0.0878(16) ? ?
N3 N -0.0487(11) 0.3457(2) 0.3914(2) 1.000 4 e ? d Uani 0.1004(18) ? ?
C41 C -0.5799(8) 0.2313(2) 0.1989(2) 1.000 4 e ? d Uani 0.0719(13) ? ?
C64 C -0.3609(11) -0.0777(2) 0.0867(2) 1.000 4 e ? d Uani 0.0675(15) ? ?
H64 H -0.2720 -0.0955 0.0938 1.000 4 e ? calc Uiso 0.08100 ? ?
C29 C -0.4809(8) 0.2801(2) 0.2921(2) 1.000 4 e ? d Uani 0.0707(12) ? ?
C32 C -0.4902(8) 0.2858(2) 0.2621(2) 1.000 4 e ? d Uani 0.0749(12) ? ?
C39 C -0.6480(9) 0.1646(2) 0.1920(2) 1.000 4 e ? d Uani 0.0741(14) ? ?
H39 H -0.6729 0.1407 0.1993 1.000 4 e ? calc Uiso 0.08900 ? ?
C114 C -0.0836(10) 0.6418(2) 0.1374(2) 1.000 4 e ? d Uani 0.0719(13) ? ?
C117 C -0.1270(11) 0.6026(2) 0.1496(2) 1.000 4 e ? d Uani 0.0684(15) ? ?
C31 C -0.4805(9) 0.3066(2) 0.3375(2) 1.000 4 e ? d Uani 0.0799(15) ? ?
H31 H -0.4890 0.3276 0.3490 1.000 4 e ? calc Uiso 0.09600 ? ?
C33 C -0.5362(9) 0.2632(2) 0.2176(2) 1.000 4 e ? d Uani 0.0777(13) ? ?
C68 C -0.6688(9) -0.0752(2) 0.1457(2) 1.000 4 e ? d Uani 0.0590(15) ? ?
H68A H -0.7654 -0.0557 0.1423 1.000 4 e ? calc Uiso 0.08800 ? ?
H68B H -0.6625 -0.0809 0.1651 1.000 4 e ? calc Uiso 0.08800 ? ?
H68C H -0.7050 -0.0976 0.1355 1.000 4 e ? calc Uiso 0.08800 ? ?
C70 C -0.2439(10) -0.0040(2) 0.1403(2) 1.000 4 e ? d Uani 0.0612(14) ? ?
H70 H -0.1632 -0.0168 0.1281 1.000 4 e ? calc Uiso 0.07300 ? ?
C25 C -0.4429(9) 0.2653(2) 0.3789(2) 1.000 4 e ? d Uani 0.0755(14) ? ?
H25 H -0.4602 0.2867 0.3898 1.000 4 e ? calc Uiso 0.09100 ? ?
C46 C -0.7418(10) 0.0403(2) 0.0711(2) 1.000 4 e ? d Uani 0.0713(14) ? ?
C71 C -0.1871(11) 0.0320(2) 0.1497(2) 1.000 4 e ? d Uani 0.0642(14) ? ?
H71 H -0.0728 0.0433 0.1433 1.000 4 e ? calc Uiso 0.07700 ? ?
C51 C -0.6823(11) 0.1045(2) 0.1040(2) 1.000 4 e ? d Uani 0.0776(15) ? ?
C38 C -0.6468(10) 0.1704(2) 0.1633(2) 1.000 4 e ? d Uani 0.0766(14) ? ?
C42 C -0.6761(10) 0.1376(2) 0.1457(2) 1.000 4 e ? d Uani 0.0756(15) ? ?
H42 H -0.7199 0.1153 0.1537 1.000 4 e ? calc Uiso 0.09100 ? ?
C61 C -0.5043(11) -0.0468(2) 0.0471(2) 1.000 4 e ? d Uani 0.0707(15) ? ?
H61 H -0.5143 -0.0436 0.0280 1.000 4 e ? calc Uiso 0.08500 ? ?
C85 C 0.0192(10) 0.2998(2) 0.2915(2) 1.000 4 e ? d Uani 0.0667(13) ? ?
C34 C -0.4617(8) 0.3243(2) 0.2251(2) 1.000 4 e ? d Uani 0.0740(12) ? ?
C87 C -0.0026(8) 0.3417(2) 0.3297(2) 1.000 4 e ? d Uani 0.0720(13) ? ?
H87 H -0.0147 0.3663 0.3365 1.000 4 e ? calc Uiso 0.08600 ? ?
C36 C -0.5811(10) 0.2364(2) 0.1710(2) 1.000 4 e ? d Uani 0.0798(15) ? ?
H36 H -0.5598 0.2605 0.1638 1.000 4 e ? calc Uiso 0.09600 ? ?
C30 C -0.4881(9) 0.3115(2) 0.3101(2) 1.000 4 e ? d Uani 0.0787(14) ? ?
H30 H -0.4983 0.3359 0.3028 1.000 4 e ? calc Uiso 0.09400 ? ?
C74 C -0.5303(11) -0.0028(2) 0.1675(2) 1.000 4 e ? d Uani 0.0685(16) ? ?
H74 H -0.6445 -0.0141 0.1739 1.000 4 e ? calc Uiso 0.08200 ? ?
C89 C 0.0325(9) 0.2738(2) 0.3333(2) 1.000 4 e ? d Uani 0.0745(13) ? ?
H89 H 0.0471 0.2515 0.3434 1.000 4 e ? calc Uiso 0.08900 ? ?
C118 C -0.3009(12) 0.5854(2) 0.1415(2) 1.000 4 e ? d Uani 0.0750(17) ? ?
H118 H -0.3887 0.5983 0.1298 1.000 4 e ? calc Uiso 0.09000 ? ?
C67 C -0.3077(10) -0.0885(2) 0.1466(2) 1.000 4 e ? d Uani 0.0686(16) ? ?
H67A H -0.3351 -0.1136 0.1397 1.000 4 e ? calc Uiso 0.10300 ? ?
H67B H -0.3043 -0.0890 0.1665 1.000 4 e ? calc Uiso 0.10300 ? ?
H67C H -0.1826 -0.0802 0.1401 1.000 4 e ? calc Uiso 0.10300 ? ?
C22 C -0.3962(12) 0.2330(2) 0.4197(2) 1.000 4 e ? d Uani 0.0810(15) ? ?
C86 C 0.0015(8) 0.3374(2) 0.3028(2) 1.000 4 e ? d Uani 0.0785(13) ? ?
H86 H -0.0069 0.3584 0.2911 1.000 4 e ? calc Uiso 0.09400 ? ?
C50 C -0.8674(12) 0.0888(3) 0.0996(2) 1.000 4 e ? d Uani 0.0864(19) ? ?
H50 H -0.9757 0.1001 0.1077 1.000 4 e ? calc Uiso 0.10400 ? ?
C49 C -0.8947(11) 0.0567(3) 0.0836(2) 1.000 4 e ? d Uani 0.0780(17) ? ?
H49 H -1.0201 0.0464 0.0813 1.000 4 e ? calc Uiso 0.09400 ? ?
C01Q C -0.7666(11) 0.0044(3) 0.0531(2) 1.000 4 e ? d Uani 0.0795(14) ? ?
C91 C 0.0055(10) 0.3145(2) 0.3780(2) 1.000 4 e ? d Uani 0.0843(15) ? ?
H91 H 0.0428 0.2935 0.3885 1.000 4 e ? calc Uiso 0.10100 ? ?
C113 C 0.0350(12) 0.6131(2) 0.0936(2) 1.000 4 e ? d Uani 0.0832(18) ? ?
H113 H 0.1185 0.5986 0.1049 1.000 4 e ? calc Uiso 0.10000 ? ?
C65 C -0.3731(12) -0.0726(2) 0.0587(2) 1.000 4 e ? d Uani 0.0730(15) ? ?
H65 H -0.2920 -0.0866 0.0473 1.000 4 e ? calc Uiso 0.08800 ? ?
C115 C -0.2367(11) 0.6698(2) 0.1486(2) 1.000 4 e ? d Uani 0.081(2) ? ?
H11A H -0.3664 0.6618 0.1428 1.000 4 e ? calc Uiso 0.12200 ? ?
H11B H -0.2116 0.6947 0.1415 1.000 4 e ? calc Uiso 0.12200 ? ?
H11C H -0.2278 0.6703 0.1685 1.000 4 e ? calc Uiso 0.12200 ? ?
C45 C -0.5635(11) 0.0559(2) 0.0736(2) 1.000 4 e ? d Uani 0.0839(18) ? ?
H45 H -0.4596 0.0445 0.0646 1.000 4 e ? calc Uiso 0.10100 ? ?
C72 C -0.3012(12) 0.0506(2) 0.1684(2) 1.000 4 e ? d Uani 0.0730(15) ? ?
C121 C 0.0012(12) 0.5833(2) 0.1679(2) 1.000 4 e ? d Uani 0.0805(19) ? ?
H121 H 0.1211 0.5940 0.1733 1.000 4 e ? calc Uiso 0.09700 ? ?
C119 C -0.3486(13) 0.5487(2) 0.1507(2) 1.000 4 e ? d Uani 0.0777(17) ? ?
H119 H -0.4644 0.5370 0.1445 1.000 4 e ? calc Uiso 0.09300 ? ?
C37 C -0.6126(12) 0.2071(2) 0.1538(2) 1.000 4 e ? d Uani 0.0842(17) ? ?
H37 H -0.6117 0.2114 0.1348 1.000 4 e ? calc Uiso 0.10100 ? ?
C116 C 0.1217(10) 0.6567(2) 0.1469(2) 1.000 4 e ? d Uani 0.0731(18) ? ?
H11D H 0.1357 0.6546 0.1666 1.000 4 e ? calc Uiso 0.11000 ? ?
H11E H 0.1345 0.6828 0.1415 1.000 4 e ? calc Uiso 0.11000 ? ?
H11F H 0.2221 0.6420 0.1382 1.000 4 e ? calc Uiso 0.11000 ? ?
C88 C 0.0102(10) 0.3112(3) 0.3498(2) 1.000 4 e ? d Uani 0.0898(15) ? ?
C111 C -0.2143(14) 0.6604(3) 0.0893(2) 1.000 4 e ? d Uani 0.094(2) ? ?
H111 H -0.2987 0.6784 0.0967 1.000 4 e ? calc Uiso 0.11300 ? ?
C82 C -0.0381(15) 0.2491(2) 0.2334(2) 0.469(8) 4 e ? d Uani 0.0623(16) A 1
N12 N -0.0079(15) 0.2783(3) 0.2146(2) 0.469(8) 4 e ? d Uani 0.0625(17) A 1
C83 C 0.0342(16) 0.3147(3) 0.2241(2) 0.469(8) 4 e ? d Uani 0.0745(16) A 1
N10 N 0.0460(17) 0.3219(2) 0.2524(3) 0.469(8) 4 e ? d Uani 0.0718(17) A 1
C84 C 0.0158(16) 0.2927(3) 0.2712(2) 0.469(8) 4 e ? d Uani 0.0759(15) A 1
N11 N -0.0263(15) 0.2563(3) 0.2617(2) 0.469(8) 4 e ? d Uani 0.0651(17) A 1
C96 C 0.1331(9) 0.4148(3) 0.1914(2) 1.000 4 e ? d Uani 0.0848(15) ? ?
H96 H 0.1545 0.4389 0.1987 1.000 4 e ? calc Uiso 0.10200 ? ?
N029 N -0.2821(17) 0.0840(4) 0.1863(3) 0.490(5) 4 e ? d Uani 0.057(2) A 2
C97 C 0.1081(10) 0.3850(3) 0.2091(2) 1.000 4 e ? d Uani 0.0874(14) ? ?
H97 H 0.1140 0.3883 0.2282 1.000 4 e ? calc Uiso 0.10500 ? ?
C123 C -0.2215(13) 0.5301(2) 0.1688(2) 1.000 4 e ? d Uani 0.0808(16) ? ?
C95 C 0.1278(11) 0.4104(3) 0.1628(2) 1.000 4 e ? d Uani 0.0950(16) ? ?
C127 C -0.4143(16) 0.3664(2) 0.2201(2) 0.510(5) 4 e ? d Uani 0.0671(14) A 1
C128 C -0.4113(13) 0.3727(2) 0.1917(2) 0.510(5) 4 e ? d Uani 0.0582(14) A 1
H128 H -0.4336 0.3527 0.1794 0.510(5) 4 e ? calc Uiso 0.07000 A 1
C129 C -0.3751(13) 0.4090(3) 0.1816(2) 0.510(5) 4 e ? d Uani 0.0680(14) A 1
H129 H -0.3730 0.4132 0.1626 0.510(5) 4 e ? calc Uiso 0.08200 A 1
C124 C -0.3418(14) 0.4389(2) 0.1999(2) 0.510(5) 4 e ? d Uani 0.0764(12) A 1
C125 C -0.3448(15) 0.4325(2) 0.2283(2) 0.510(5) 4 e ? d Uani 0.0838(16) A 1
H125 H -0.3226 0.4526 0.2405 0.510(5) 4 e ? calc Uiso 0.10100 A 1
C126 C -0.3811(16) 0.3963(3) 0.2384(2) 0.510(5) 4 e ? d Uani 0.0706(16) A 1
H126 H -0.3831 0.3921 0.2574 0.510(5) 4 e ? calc Uiso 0.08500 A 1
C73 C -0.4717(13) 0.0335(2) 0.1771(2) 1.000 4 e ? d Uani 0.084(2) ? ?
H73 H -0.5503 0.0461 0.1896 1.000 4 e ? calc Uiso 0.10000 ? ?
N02G N -0.223(2) 0.4958(4) 0.1864(3) 0.490(5) 4 e ? d Uani 0.0694(19) A 2
C81 C -0.1384(13) 0.1688(3) 0.1856(1) 0.510(5) 4 e ? d Uani 0.0539(18) A 1
H81 H -0.1451 0.1640 0.1667 0.510(5) 4 e ? calc Uiso 0.06500 A 1
C80 C -0.0933(14) 0.2050(2) 0.1952(2) 0.510(5) 4 e ? d Uani 0.0569(14) A 1
H80 H -0.0699 0.2245 0.1827 0.510(5) 4 e ? calc Uiso 0.06800 A 1
C79 C -0.0832(14) 0.2122(2) 0.2235(2) 0.510(5) 4 e ? d Uani 0.0591(13) A 1
C78 C -0.1182(13) 0.1831(2) 0.2423(1) 0.510(5) 4 e ? d Uani 0.0554(17) A 1
H78 H -0.1114 0.1879 0.2612 0.510(5) 4 e ? calc Uiso 0.06600 A 1
C77 C -0.1632(13) 0.1469(2) 0.2327(2) 0.510(5) 4 e ? d Uani 0.0537(18) A 1
H77 H -0.1866 0.1274 0.2452 0.510(5) 4 e ? calc Uiso 0.06400 A 1
C76 C -0.1733(13) 0.1397(2) 0.2043(2) 0.510(5) 4 e ? d Uani 0.0525(18) A 1
C59 C 0.1164(14) 0.4792(3) 0.2832(2) 1.000 4 e ? d Uani 0.093(3) ? ?
H59 H 0.1822 0.4878 0.3003 1.000 4 e ? calc Uiso 0.11100 ? ?
C98 C 0.1459(11) 0.4415(3) 0.1458(3) 1.000 4 e ? d Uani 0.100(2) ? ?
H98 H 0.2012 0.4633 0.1535 1.000 4 e ? calc Uiso 0.12100 ? ?
C122 C -0.0537(14) 0.5473(2) 0.1779(2) 1.000 4 e ? d Uani 0.092(2) ? ?
H122 H 0.0266 0.5352 0.1911 1.000 4 e ? calc Uiso 0.11000 ? ?
C92 C 0.0719(10) 0.3481(2) 0.1968(2) 1.000 4 e ? d Uani 0.0718(13) ? ?
C108 C 0.0427(14) 0.6077(3) 0.0654(2) 1.000 4 e ? d Uani 0.098(2) ? ?
C44 C -0.5252(13) 0.0887(3) 0.0893(2) 1.000 4 e ? d Uani 0.091(2) ? ?
H44 H -0.4006 0.0997 0.0900 1.000 4 e ? calc Uiso 0.10900 ? ?
C109 C -0.0923(13) 0.6297(3) 0.0491(2) 1.000 4 e ? d Uani 0.097(2) ? ?
H109 H -0.0972 0.6265 0.0300 1.000 4 e ? calc Uiso 0.11700 ? ?
C53 C -0.9738(12) -0.0131(3) 0.0537(2) 1.000 4 e ? d Uani 0.091(2) ? ?
H53A H -1.0111 -0.0168 0.0726 1.000 4 e ? calc Uiso 0.13700 ? ?
H53B H -0.9734 -0.0372 0.0443 1.000 4 e ? calc Uiso 0.13700 ? ?
H53C H -1.0663 0.0036 0.0446 1.000 4 e ? calc Uiso 0.13700 ? ?
C90 C 0.0325(10) 0.2711(3) 0.3078(2) 1.000 4 e ? d Uani 0.0840(15) ? ?
H90 H 0.0428 0.2471 0.3000 1.000 4 e ? calc Uiso 0.10100 ? ?
C21 C -0.2522(14) 0.2126(3) 0.4332(2) 1.000 4 e ? d Uani 0.096(2) ? ?
H21 H -0.1614 0.1995 0.4227 1.000 4 e ? calc Uiso 0.11500 ? ?
C23 C -0.5370(15) 0.2493(3) 0.4380(2) 1.000 4 e ? d Uani 0.097(2) ? ?
H23 H -0.6439 0.2624 0.4303 1.000 4 e ? calc Uiso 0.11700 ? ?
C15 C -0.2260(16) 0.2909(3) 0.5115(2) 1.000 4 e ? d Uani 0.108(2) ? ?
H15 H -0.1481 0.2845 0.4966 1.000 4 e ? calc Uiso 0.12900 ? ?
N2 N 0.0944(14) 0.4428(3) 0.1210(2) 1.000 4 e ? d Uani 0.122(2) ? ?
C110 C -0.2073(16) 0.6539(3) 0.0604(2) 1.000 4 e ? d Uani 0.105(2) ? ?
H110 H -0.2911 0.6679 0.0488 1.000 4 e ? calc Uiso 0.12600 ? ?
C19 C -0.3695(16) 0.2276(3) 0.4789(2) 1.000 4 e ? d Uani 0.099(2) ? ?
C5 C -0.2078(16) 0.3617(3) 0.4347(3) 1.000 4 e ? d Uani 0.111(3) ? ?
H5 H -0.3135 0.3713 0.4243 1.000 4 e ? calc Uiso 0.13400 ? ?
C4 C -0.2210(19) 0.3628(3) 0.4631(3) 1.000 4 e ? d Uani 0.119(3) ? ?
H4 H -0.3369 0.3705 0.4713 1.000 4 e ? calc Uiso 0.14300 ? ?
C3 C -0.053(2) 0.3521(3) 0.4795(3) 1.000 4 e ? d Uani 0.127(3) ? ?
C6 C -0.0465(16) 0.3471(3) 0.4199(3) 1.000 4 e ? d Uani 0.105(2) ? ?
C93 C 0.0716(12) 0.3436(3) 0.1706(2) 1.000 4 e ? d Uani 0.0858(16) ? ?
H93 H 0.0516 0.3193 0.1636 1.000 4 e ? calc Uiso 0.10300 ? ?
C52 C -0.7243(14) 0.0153(3) 0.0224(2) 1.000 4 e ? d Uani 0.099(3) ? ?
H52A H -0.8023 0.0369 0.0171 1.000 4 e ? calc Uiso 0.14800 ? ?
H52B H -0.7574 -0.0057 0.0105 1.000 4 e ? calc Uiso 0.14800 ? ?
H52C H -0.5872 0.0213 0.0207 1.000 4 e ? calc Uiso 0.14800 ? ?
C130 C -0.5979(17) 0.0991(3) 0.2829(2) 1.000 4 e ? d Uani 0.099(3) ? ?
H130 H -0.6600 0.0908 0.3000 1.000 4 e ? calc Uiso 0.11900 ? ?
N1 N -0.3222(14) 0.4918(4) 0.1688(3) 0.510(5) 4 e ? d Uani 0.0764(12) A 1
C24 C -0.5216(17) 0.2467(3) 0.4660(2) 1.000 4 e ? d Uani 0.101(2) ? ?
H24 H -0.6170 0.2581 0.4767 1.000 4 e ? calc Uiso 0.12100 ? ?
C20 C -0.2353(16) 0.2106(3) 0.4618(2) 1.000 4 e ? d Uani 0.100(2) ? ?
H20 H -0.1299 0.1973 0.4698 1.000 4 e ? calc Uiso 0.12000 ? ?
C16 C -0.350(2) 0.2246(4) 0.5104(3) 1.000 4 e ? d Uani 0.1216(19) ? ?
C102 C 0.1734(15) 0.5417(4) 0.0720(3) 1.000 4 e ? d Uani 0.115(2) ? ?
C14 C -0.3585(19) 0.2644(4) 0.5231(3) 1.000 4 e ? d Uani 0.122(3) ? ?
C99 C 0.1188(15) 0.4745(3) 0.1047(3) 1.000 4 e ? d Uani 0.112(2) ? ?
C100 C 0.3102(16) 0.4948(4) 0.1011(3) 1.000 4 e ? d Uani 0.114(2) ? ?
H100 H 0.4218 0.4855 0.1104 1.000 4 e ? calc Uiso 0.13700 ? ?
C10 C -0.217(2) 0.3280(4) 0.5238(3) 1.000 4 e ? d Uani 0.127(3) ? ?
C104 C -0.0386(18) 0.4931(4) 0.0896(3) 1.000 4 e ? d Uani 0.138(4) ? ?
H104 H -0.1643 0.4827 0.0902 1.000 4 e ? calc Uiso 0.16600 ? ?
C103 C -0.0130(17) 0.5246(4) 0.0746(3) 1.000 4 e ? d Uani 0.143(4) ? ?
H103 H -0.1215 0.5355 0.0656 1.000 4 e ? calc Uiso 0.17200 ? ?
C105 C 0.1791(18) 0.5776(4) 0.0545(3) 1.000 4 e ? d Uani 0.129(2) ? ?
C17 C -0.180(2) 0.2042(4) 0.5211(3) 1.000 4 e ? d Uani 0.126(3) ? ?
H17A H -0.0640 0.2194 0.5189 1.000 4 e ? calc Uiso 0.19000 ? ?
H17B H -0.1661 0.1809 0.5111 1.000 4 e ? calc Uiso 0.19000 ? ?
H17C H -0.1969 0.1988 0.5404 1.000 4 e ? calc Uiso 0.19000 ? ?
C101 C 0.3284(15) 0.5260(3) 0.0851(2) 1.000 4 e ? d Uani 0.110(2) ? ?
H101 H 0.4522 0.5369 0.0831 1.000 4 e ? calc Uiso 0.13200 ? ?
C7 C -0.077(2) 0.3562(5) 0.5113(3) 1.000 4 e ? d Uani 0.150(2) ? ?
C11 C -0.346(2) 0.3343(5) 0.5472(3) 1.000 4 e ? d Uani 0.145(4) ? ?
H11 H -0.3529 0.3586 0.5547 1.000 4 e ? calc Uiso 0.17400 ? ?
C13 C -0.471(2) 0.2733(5) 0.5467(3) 1.000 4 e ? d Uani 0.150(5) ? ?
H13 H -0.5563 0.2556 0.5541 1.000 4 e ? calc Uiso 0.18000 ? ?
C106 C 0.3920(19) 0.5972(5) 0.0552(3) 1.000 4 e ? d Uani 0.142(4) ? ?
H10A H 0.4076 0.6120 0.0719 1.000 4 e ? calc Uiso 0.21300 ? ?
H10B H 0.4039 0.6135 0.0394 1.000 4 e ? calc Uiso 0.21300 ? ?
H10C H 0.4919 0.5780 0.0548 1.000 4 e ? calc Uiso 0.21300 ? ?
C12 C -0.451(3) 0.3076(5) 0.5582(4) 1.000 4 e ? d Uani 0.173(6) ? ?
H12 H -0.5152 0.3126 0.5746 1.000 4 e ? calc Uiso 0.20800 ? ?
C107 C 0.127(2) 0.5671(5) 0.0236(3) 1.000 4 e ? d Uani 0.156(4) ? ?
H10D H 0.2290 0.5513 0.0163 1.000 4 e ? calc Uiso 0.23400 ? ?
H10E H 0.1154 0.5898 0.0127 1.000 4 e ? calc Uiso 0.23400 ? ?
H10F H 0.0040 0.5535 0.0228 1.000 4 e ? calc Uiso 0.23400 ? ?
C8 C -0.164(3) 0.3975(5) 0.5198(4) 1.000 4 e ? d Uani 0.171(4) ? ?
H8A H -0.1089 0.4168 0.5083 1.000 4 e ? calc Uiso 0.25600 ? ?
H8B H -0.1308 0.4027 0.5389 1.000 4 e ? calc Uiso 0.25600 ? ?
H8C H -0.3050 0.3974 0.5173 1.000 4 e ? calc Uiso 0.25600 ? ?
C9 C 0.120(2) 0.3533(5) 0.5274(4) 1.000 4 e ? d Uani 0.169(4) ? ?
H9A H 0.1837 0.3298 0.5229 1.000 4 e ? calc Uiso 0.25300 ? ?
H9B H 0.0974 0.3542 0.5469 1.000 4 e ? calc Uiso 0.25300 ? ?
H9C H 0.2037 0.3741 0.5224 1.000 4 e ? calc Uiso 0.25300 ? ?
C18 C -0.533(2) 0.1995(5) 0.5212(3) 1.000 4 e ? d Uani 0.155(4) ? ?
H18A H -0.5236 0.1972 0.5410 1.000 4 e ? calc Uiso 0.23200 ? ?
H18B H -0.5293 0.1747 0.5130 1.000 4 e ? calc Uiso 0.23200 ? ?
H18C H -0.6548 0.2117 0.5161 1.000 4 e ? calc Uiso 0.23200 ? ?
C94 C 0.0971(14) 0.3708(3) 0.1533(2) 1.000 4 e ? d Uani 0.0899(19) ? ?
H94 H 0.0963 0.3655 0.1344 1.000 4 e ? calc Uiso 0.10800 ? ?
C75 C -0.223(2) 0.1001(4) 0.1955(3) 0.510(5) 4 e ? d Uani 0.0552(19) A 1
H75 H -0.2622 0.0830 0.2090 0.510(5) 4 e ? calc Uiso 0.06600 A 1
N6 N -0.2144(17) 0.0886(4) 0.1707(2) 0.510(5) 4 e ? d Uani 0.0578(17) A 1
C57 C -0.284(2) 0.4688(5) 0.1726(3) 0.490(5) 4 e ? d Uani 0.063(2) A 2
H57 H -0.2946 0.4714 0.1535 0.490(5) 4 e ? calc Uiso 0.07600 A 2
C47 C -0.2295(19) 0.1117(4) 0.1724(3) 0.490(5) 4 e ? d Uani 0.054(2) A 2
H47 H -0.2266 0.1089 0.1532 0.490(5) 4 e ? calc Uiso 0.06500 A 2
C132 C -0.1720(18) 0.1482(4) 0.1843(2) 0.490(5) 4 e ? d Uani 0.0497(16) A 2
C35 C -0.1403(18) 0.1789(4) 0.1675(2) 0.490(5) 4 e ? d Uani 0.0490(15) A 2
H35 H -0.1491 0.1758 0.1484 0.490(5) 4 e ? calc Uiso 0.05900 A 2
C62 C -0.0967(18) 0.2135(4) 0.1780(2) 0.490(5) 4 e ? d Uani 0.0492(15) A 2
H62 H -0.0754 0.2338 0.1661 0.490(5) 4 e ? calc Uiso 0.05900 A 2
C56 C -0.1605(17) 0.1519(4) 0.2136(3) 0.490(5) 4 e ? d Uani 0.049(2) A 2
H56 H -0.1825 0.1314 0.2253 0.490(5) 4 e ? calc Uiso 0.05900 A 2
C48 C -0.1128(15) 0.1892(4) 0.2242(2) 0.490(5) 4 e ? d Uani 0.0440(18) A 2
H48 H -0.1020 0.1929 0.2432 0.490(5) 4 e ? calc Uiso 0.05300 A 2
C134 C -0.0834(19) 0.2190(4) 0.2070(3) 0.490(5) 4 e ? d Uani 0.0512(14) A 2
C60 C -0.2910(17) 0.4806(5) 0.1917(4) 0.510(5) 4 e ? d Uani 0.0764(12) A 1
H60 H -0.2360 0.4969 0.2050 0.510(5) 4 e ? calc Uiso 0.09200 A 1
C136 C -0.4212(16) 0.3602(2) 0.2072(2) 0.490(5) 4 e ? d Uani 0.066(2) A 2
C135 C -0.4147(16) 0.3653(2) 0.1787(2) 0.490(5) 4 e ? d Uani 0.068(2) A 2
H135 H -0.4365 0.3448 0.1668 0.490(5) 4 e ? calc Uiso 0.08100 A 2
C43 C -0.3755(14) 0.4010(2) 0.1678(2) 0.490(5) 4 e ? d Uani 0.058(2) A 2
H43 H -0.3712 0.4044 0.1487 0.490(5) 4 e ? calc Uiso 0.07000 A 2
C58 C -0.3429(14) 0.4316(2) 0.1855(2) 0.490(5) 4 e ? d Uani 0.058(2) A 2
C133 C -0.3494(14) 0.4265(2) 0.2140(2) 0.490(5) 4 e ? d Uani 0.059(2) A 2
H133 H -0.3276 0.4470 0.2258 0.490(5) 4 e ? calc Uiso 0.07100 A 2
C0 C -0.3885(14) 0.3908(2) 0.2249(2) 0.490(5) 4 e ? d Uani 0.057(2) A 2
H0 H -0.3929 0.3874 0.2440 0.490(5) 4 e ? calc Uiso 0.06900 A 2
C137 C -0.0332(19) 0.2584(4) 0.2192(3) 0.531(8) 4 e ? d Uani 0.0565(13) A 2
N01B N 0.0024(16) 0.2853(3) 0.2007(2) 0.531(8) 4 e ? d Uani 0.0610(14) A 2
C120 C 0.044(2) 0.3223(5) 0.2112(3) 0.531(8) 4 e ? d Uani 0.0681(13) A 2
N00F N 0.0496(17) 0.3249(3) 0.2387(3) 0.531(8) 4 e ? d Uani 0.0649(14) A 2
C131 C 0.014(2) 0.2967(4) 0.2560(3) 0.531(8) 4 e ? d Uani 0.0664(14) A 2
N00K N -0.0304(15) 0.2598(3) 0.2453(2) 0.531(8) 4 e ? d Uani 0.0567(14) A 2
C2 C 0.1147(18) 0.3351(3) 0.4377(3) 1.000 4 e ? d Uani 0.119(2) ? ?
H2 H 0.2281 0.3243 0.4306 1.000 4 e ? calc Uiso 0.14300 ? ?
C1 C 0.092(2) 0.3404(3) 0.4669(3) 1.000 4 e ? d Uani 0.125(2) ? ?
H1 H 0.2012 0.3343 0.4779 1.000 4 e ? calc Uiso 0.15000 ? ?



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C59 . . 1.812(12) no
Cl6 C130 . . 1.776(12) no
Cl3 C59 . . 1.716(9) no
Cl2 C59 . . 1.691(10) no
Cl4 C130 . . 1.735(10) no
Cl5 C130 . . 1.714(11) no
N8 C32 . . 1.341(11) no
N8 C33 . . 1.383(11) no
N7 C33 . . 1.350(9) no
N7 C34 . . 1.317(11) no
N9 C32 . . 1.358(9) no
N9 C34 . . 1.277(10) no
N4 C25 . . 1.266(10) no
N4 C22 . . 1.384(11) no
C55 H55 . . 0.9300 no
C55 C63 . . 1.386(9) no
C55 C54 . . 1.371(9) no
C63 C66 . . 1.547(9) no
C63 C64 . . 1.365(9) no
C28 H28 . . 0.9300 no
C28 C27 . . 1.375(11) no
C28 C29 . . 1.392(9) no
C54 C61 . . 1.375(10) no
C54 C01Q . . 1.561(11) no
C27 H27 . . 0.9300 no
C27 C26 . . 1.412(10) no
C66 C69 . . 1.562(8) no
C66 C68 . . 1.522(8) no
C66 C67 . . 1.523(10) no
C69 C70 . . 1.388(9) no
C69 C74 . . 1.375(10) no
C40 H40 . . 0.9300 no
C40 C41 . . 1.396(9) no
C40 C39 . . 1.370(12) no
C26 C31 . . 1.430(11) no
C26 C25 . . 1.420(12) no
C112 C114 . . 1.507(12) no
C112 C113 . . 1.378(11) no
C112 C111 . . 1.402(12) no
N5 C51 . . 1.400(12) no
N5 C42 . . 1.296(11) no
N3 C91 . . 1.329(12) no
N3 C6 . . 1.380(14) no
C41 C33 . . 1.467(12) no
C41 C36 . . 1.356(12) no
C64 H64 . . 0.9300 no
C64 C65 . . 1.362(11) no
C29 C32 . . 1.461(12) no
C29 C30 . . 1.408(11) no
C39 H39 . . 0.9300 no
C39 C38 . . 1.400(12) no
C114 C117 . . 1.531(9) no
C114 C115 . . 1.538(11) no
C114 C116 . . 1.548(10) no
C117 C118 . . 1.375(10) no
C117 C121 . . 1.402(11) no
C31 H31 . . 0.9300 no
C31 C30 . . 1.335(12) no
C68 H68A . . 0.9600 no
C68 H68B . . 0.9600 no
C68 H68C . . 0.9600 no
C70 H70 . . 0.9300 no
C70 C71 . . 1.400(9) no
C25 H25 . . 0.9300 no
C46 C49 . . 1.343(11) no
C46 C01Q . . 1.539(13) no
C46 C45 . . 1.333(10) no
C71 H71 . . 0.9300 no
C71 C72 . . 1.369(11) no
C51 C50 . . 1.385(12) no
C51 C44 . . 1.407(12) no
C38 C42 . . 1.443(12) no
C38 C37 . . 1.395(10) no
C42 H42 . . 0.9300 no
C61 H61 . . 0.9300 no
C61 C65 . . 1.382(12) no
C85 C86 . . 1.439(11) no
C85 C84 . . 1.012(11) no
C85 C90 . . 1.280(11) no
C85 C131 . . 1.720(16) no
C34 C127 . . 1.539(10) no
C34 C136 . . 1.561(10) no
C87 H87 . . 0.9300 no
C87 C86 . . 1.308(11) no
C87 C88 . . 1.448(12) no
C36 H36 . . 0.9300 no
C36 C37 . . 1.342(13) no
C30 H30 . . 0.9300 no
C74 H74 . . 0.9300 no
C74 C73 . . 1.414(11) no
C89 H89 . . 0.9300 no
C89 C88 . . 1.549(13) no
C89 C90 . . 1.235(12) no
C118 H118 . . 0.9300 no
C118 C119 . . 1.408(10) no
C67 H67A . . 0.9600 no
C67 H67B . . 0.9600 no
C67 H67C . . 0.9600 no
C22 C21 . . 1.366(13) no
C22 C23 . . 1.439(12) no
C86 H86 . . 0.9300 no
C50 H50 . . 0.9300 no
C50 C49 . . 1.378(13) no
C49 H49 . . 0.9300 no
C01Q C53 . . 1.539(11) no
C01Q C52 . . 1.565(12) no
C91 H91 . . 0.9300 no
C91 C88 . . 1.366(13) no
C113 H113 . . 0.9300 no
C113 C108 . . 1.380(13) no
C65 H65 . . 0.9300 no
C115 H11A . . 0.9600 no
C115 H11B . . 0.9600 no
C115 H11C . . 0.9600 no
C45 H45 . . 0.9300 no
C45 C44 . . 1.402(13) no
C72 N029 . . 1.464(15) no
C72 C73 . . 1.379(12) no
C72 N6 . . 1.465(15) no
C121 H121 . . 0.9300 no
C121 C122 . . 1.409(11) no
C119 H119 . . 0.9300 no
C119 C123 . . 1.381(13) no
C37 H37 . . 0.9300 no
C116 H11D . . 0.9600 no
C116 H11E . . 0.9600 no
C116 H11F . . 0.9600 no
C111 H111 . . 0.9300 no
C111 C110 . . 1.419(15) no
C82 N12 . . 1.3900 no
C82 N11 . . 1.3900 no
C82 C79 . . 1.415(9) no
N12 C83 . . 1.3900 no
C83 N10 . . 1.3900 no
C83 C92 . . 1.789(12) no
N10 C84 . . 1.3900 no
C84 N11 . . 1.3900 no
C96 H96 . . 0.9300 no
C96 C97 . . 1.368(13) no
C96 C95 . . 1.389(13) no
N029 C47 . . 1.241(19) no
C97 H97 . . 0.9300 no
C97 C92 . . 1.449(12) no
C123 N02G . . 1.477(16) no
C123 C122 . . 1.354(12) no
C123 N1 . . 1.515(15) no
C95 C98 . . 1.377(15) no
C95 C94 . . 1.480(14) no
C127 C128 . . 1.3900 no
C127 C126 . . 1.3900 no
C128 H128 . . 0.9300 no
C128 C129 . . 1.3900 no
C129 H129 . . 0.9300 no
C129 C124 . . 1.3900 no
C124 C125 . . 1.3900 no
C124 C60 . . 1.563(17) no
C125 H125 . . 0.9300 no
C125 C126 . . 1.3900 no
C126 H126 . . 0.9300 no
C73 H73 . . 0.9300 no
N02G C57 . . 1.23(2) no
C81 H81 . . 0.9300 no
C81 C80 . . 1.3900 no
C81 C76 . . 1.3900 no
C80 H80 . . 0.9300 no
C80 C79 . . 1.3900 no
C79 C78 . . 1.3900 no
C78 H78 . . 0.9300 no
C78 C77 . . 1.3900 no
C77 H77 . . 0.9300 no
C77 C76 . . 1.3900 no
C76 C75 . . 1.493(16) no
C59 H59 . . 0.9800 no
C98 H98 . . 0.9300 no
C98 N2 . . 1.239(13) no
C122 H122 . . 0.9300 no
C92 C93 . . 1.275(11) no
C92 C120 . . 1.163(17) no
C108 C109 . . 1.424(14) no
C108 C105 . . 1.509(16) no
C44 H44 . . 0.9300 no
C109 H109 . . 0.9300 no
C109 C110 . . 1.284(15) no
C53 H53A . . 0.9600 no
C53 H53B . . 0.9600 no
C53 H53C . . 0.9600 no
C90 H90 . . 0.9300 no
C21 H21 . . 0.9300 no
C21 C20 . . 1.386(14) no
C23 H23 . . 0.9300 no
C23 C24 . . 1.354(14) no
C15 H15 . . 0.9300 no
C15 C14 . . 1.419(17) no
C15 C10 . . 1.435(17) no
N2 C99 . . 1.378(16) no
C110 H110 . . 0.9300 no
C19 C24 . . 1.370(15) no
C19 C20 . . 1.379(14) no
C19 C16 . . 1.526(16) no
C5 H5 . . 0.9300 no
C5 C4 . . 1.375(16) no
C5 C6 . . 1.416(17) no
C4 H4 . . 0.9300 no
C4 C3 . . 1.425(16) no
C3 C7 . . 1.55(2) no
C3 C1 . . 1.239(19) no
C6 C2 . . 1.438(14) no
C93 H93 . . 0.9300 no
C93 C94 . . 1.285(13) no
C52 H52A . . 0.9600 no
C52 H52B . . 0.9600 no
C52 H52C . . 0.9600 no
C130 H130 . . 0.9800 no
N1 C60 . . 1.19(2) no
C24 H24 . . 0.9300 no
C20 H20 . . 0.9300 no
C16 C14 . . 1.531(18) no
C16 C17 . . 1.444(18) no
C16 C18 . . 1.63(2) no
C102 C103 . . 1.410(17) no
C102 C105 . . 1.523(19) no
C102 C101 . . 1.333(15) no
C14 C13 . . 1.422(19) no
C99 C100 . . 1.497(17) no
C99 C104 . . 1.438(16) no
C100 H100 . . 0.9300 no
C100 C101 . . 1.354(17) no
C10 C7 . . 1.51(2) no
C10 C11 . . 1.46(2) no
C104 H104 . . 0.9300 no
C104 C103 . . 1.337(19) no
C103 H103 . . 0.9300 no
C105 C106 . . 1.602(19) no
C105 C107 . . 1.570(18) no
C17 H17A . . 0.9600 no
C17 H17B . . 0.9600 no
C17 H17C . . 0.9600 no
C101 H101 . . 0.9300 no
C7 C8 . . 1.63(2) no
C7 C9 . . 1.535(19) no
C11 H11 . . 0.9300 no
C11 C12 . . 1.30(2) no
C13 H13 . . 0.9300 no
C13 C12 . . 1.33(2) no
C106 H10A . . 0.9600 no
C106 H10B . . 0.9600 no
C106 H10C . . 0.9600 no
C12 H12 . . 0.9300 no
C107 H10D . . 0.9600 no
C107 H10E . . 0.9600 no
C107 H10F . . 0.9600 no
C8 H8A . . 0.9600 no
C8 H8B . . 0.9600 no
C8 H8C . . 0.9600 no
C9 H9A . . 0.9600 no
C9 H9B . . 0.9600 no
C9 H9C . . 0.9600 no
C18 H18A . . 0.9600 no
C18 H18B . . 0.9600 no
C18 H18C . . 0.9600 no
C94 H94 . . 0.9300 no
C75 H75 . . 0.9300 no
C75 N6 . . 1.267(17) no
C57 H57 . . 0.9300 no
C57 C58 . . 1.509(17) no
C47 H47 . . 0.9300 no
C47 C132 . . 1.46(2) no
C132 C35 . . 1.369(17) no
C132 C56 . . 1.418(17) no
C35 H35 . . 0.9300 no
C35 C62 . . 1.352(17) no
C62 H62 . . 0.9300 no
C62 C134 . . 1.411(18) no
C56 H56 . . 0.9300 no
C56 C48 . . 1.445(18) no
C48 H48 . . 0.9300 no
C48 C134 . . 1.354(17) no
C134 C137 . . 1.546(19) no
C60 H60 . . 0.9300 no
C136 C135 . . 1.3900 no
C136 C0 . . 1.3900 no
C135 H135 . . 0.9300 no
C135 C43 . . 1.3900 no
C43 H43 . . 0.9300 no
C43 C58 . . 1.3900 no
C58 C133 . . 1.3900 no
C133 H133 . . 0.9300 no
C133 C0 . . 1.3900 no
C0 H0 . . 0.9300 no
C137 N01B . . 1.329(18) no
C137 N00K . . 1.258(15) no
N01B C120 . . 1.423(18) no
C120 N00F . . 1.330(18) no
N00F C131 . . 1.322(18) no
C131 N00K . . 1.428(18) no
C2 H2 . . 0.9300 no
C2 C1 . . 1.434(19) no
C1 H1 . . 0.9300 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C32 N8 C33 . . . 115.5(6) no
C34 N7 C33 . . . 114.1(8) no
C34 N9 C32 . . . 117.4(7) no
C25 N4 C22 . . . 119.6(7) no
C63 C55 H55 . . . 118.80 no
C54 C55 H55 . . . 118.80 no
C54 C55 C63 . . . 122.5(6) no
C55 C63 C66 . . . 118.0(5) no
C64 C63 C55 . . . 116.3(6) no
C64 C63 C66 . . . 125.7(6) no
C27 C28 H28 . . . 120.60 no
C27 C28 C29 . . . 118.8(7) no
C29 C28 H28 . . . 120.60 no
C55 C54 C61 . . . 120.0(7) no
C55 C54 C01Q . . . 118.9(6) no
C61 C54 C01Q . . . 121.1(7) no
C28 C27 H27 . . . 118.80 no
C28 C27 C26 . . . 122.4(7) no
C26 C27 H27 . . . 118.80 no
C63 C66 C69 . . . 107.3(5) no
C68 C66 C63 . . . 108.3(5) no
C68 C66 C69 . . . 112.0(5) no
C68 C66 C67 . . . 110.1(5) no
C67 C66 C63 . . . 112.1(5) no
C67 C66 C69 . . . 107.1(5) no
C70 C69 C66 . . . 118.3(6) no
C74 C69 C66 . . . 123.4(6) no
C74 C69 C70 . . . 118.3(6) no
C41 C40 H40 . . . 119.10 no
C39 C40 H40 . . . 119.10 no
C39 C40 C41 . . . 121.8(8) no
C27 C26 C31 . . . 116.3(9) no
C27 C26 C25 . . . 122.9(7) no
C31 C26 C25 . . . 120.7(7) no
C113 C112 C114 . . . 119.5(7) no
C113 C112 C111 . . . 117.8(9) no
C111 C112 C114 . . . 122.7(8) no
C42 N5 C51 . . . 119.3(7) no
C91 N3 C6 . . . 121.3(8) no
C40 C41 C33 . . . 121.1(8) no
C36 C41 C40 . . . 118.5(8) no
C36 C41 C33 . . . 120.3(7) no
C63 C64 H64 . . . 118.80 no
C65 C64 C63 . . . 122.3(8) no
C65 C64 H64 . . . 118.80 no
C28 C29 C32 . . . 119.8(7) no
C28 C29 C30 . . . 120.2(8) no
C30 C29 C32 . . . 120.0(7) no
N8 C32 N9 . . . 121.8(8) no
N8 C32 C29 . . . 118.5(6) no
N9 C32 C29 . . . 119.7(7) no
C40 C39 H39 . . . 120.60 no
C40 C39 C38 . . . 118.8(7) no
C38 C39 H39 . . . 120.60 no
C112 C114 C117 . . . 108.2(6) no
C112 C114 C115 . . . 113.5(6) no
C112 C114 C116 . . . 108.4(6) no
C117 C114 C115 . . . 107.9(6) no
C117 C114 C116 . . . 112.0(6) no
C115 C114 C116 . . . 107.0(6) no
C118 C117 C114 . . . 117.4(7) no
C118 C117 C121 . . . 118.8(7) no
C121 C117 C114 . . . 123.8(7) no
C26 C31 H31 . . . 119.10 no
C30 C31 C26 . . . 121.8(8) no
C30 C31 H31 . . . 119.10 no
N8 C33 C41 . . . 117.5(7) no
N7 C33 N8 . . . 123.6(8) no
N7 C33 C41 . . . 118.9(8) no
C66 C68 H68A . . . 109.50 no
C66 C68 H68B . . . 109.50 no
C66 C68 H68C . . . 109.50 no
H68A C68 H68B . . . 109.50 no
H68A C68 H68C . . . 109.50 no
H68B C68 H68C . . . 109.50 no
C69 C70 H70 . . . 118.90 no
C69 C70 C71 . . . 122.2(7) no
C71 C70 H70 . . . 118.90 no
N4 C25 C26 . . . 124.4(7) no
N4 C25 H25 . . . 117.80 no
C26 C25 H25 . . . 117.80 no
C49 C46 C01Q . . . 122.1(7) no
C45 C46 C49 . . . 119.4(9) no
C45 C46 C01Q . . . 118.5(7) no
C70 C71 H71 . . . 120.30 no
C72 C71 C70 . . . 119.4(7) no
C72 C71 H71 . . . 120.30 no
N5 C51 C44 . . . 117.6(7) no
C50 C51 N5 . . . 124.4(8) no
C50 C51 C44 . . . 117.5(9) no
C39 C38 C42 . . . 117.6(7) no
C37 C38 C39 . . . 117.7(9) no
C37 C38 C42 . . . 124.6(8) no
N5 C42 C38 . . . 123.9(7) no
N5 C42 H42 . . . 118.00 no
C38 C42 H42 . . . 118.00 no
C54 C61 H61 . . . 121.00 no
C54 C61 C65 . . . 118.0(7) no
C65 C61 H61 . . . 121.00 no
C86 C85 C131 . . . 115.8(8) no
C84 C85 C86 . . . 126.4(10) no
C84 C85 C90 . . . 113.4(11) no
C90 C85 C86 . . . 120.1(9) no
C90 C85 C131 . . . 124.1(9) no
N7 C34 C127 . . . 128.1(8) no
N7 C34 C136 . . . 103.5(7) no
N9 C34 N7 . . . 127.6(8) no
N9 C34 C127 . . . 104.3(8) no
N9 C34 C136 . . . 128.9(8) no
C86 C87 H87 . . . 117.30 no
C86 C87 C88 . . . 125.3(8) no
C88 C87 H87 . . . 117.30 no
C41 C36 H36 . . . 119.70 no
C37 C36 C41 . . . 120.7(7) no
C37 C36 H36 . . . 119.70 no
C29 C30 H30 . . . 119.80 no
C31 C30 C29 . . . 120.4(7) no
C31 C30 H30 . . . 119.80 no
C69 C74 H74 . . . 120.40 no
C69 C74 C73 . . . 119.3(7) no
C73 C74 H74 . . . 120.40 no
C88 C89 H89 . . . 117.20 no
C90 C89 H89 . . . 117.30 no
C90 C89 C88 . . . 125.5(8) no
C117 C118 H118 . . . 119.40 no
C117 C118 C119 . . . 121.2(8) no
C119 C118 H118 . . . 119.40 no
C66 C67 H67A . . . 109.50 no
C66 C67 H67B . . . 109.50 no
C66 C67 H67C . . . 109.50 no
H67A C67 H67B . . . 109.50 no
H67A C67 H67C . . . 109.50 no
H67B C67 H67C . . . 109.50 no
N4 C22 C23 . . . 125.9(8) no
C21 C22 N4 . . . 120.6(8) no
C21 C22 C23 . . . 113.3(9) no
C85 C86 H86 . . . 120.50 no
C87 C86 C85 . . . 118.9(8) no
C87 C86 H86 . . . 120.50 no
C51 C50 H50 . . . 119.30 no
C49 C50 C51 . . . 121.4(8) no
C49 C50 H50 . . . 119.30 no
C46 C49 C50 . . . 120.6(8) no
C46 C49 H49 . . . 119.70 no
C50 C49 H49 . . . 119.70 no
C46 C01Q C54 . . . 107.8(6) no
C46 C01Q C53 . . . 114.1(7) no
C46 C01Q C52 . . . 108.4(7) no
C53 C01Q C54 . . . 107.0(7) no
C53 C01Q C52 . . . 107.7(7) no
C52 C01Q C54 . . . 112.0(7) no
N3 C91 H91 . . . 117.70 no
N3 C91 C88 . . . 124.6(9) no
C88 C91 H91 . . . 117.70 no
C112 C113 H113 . . . 117.80 no
C108 C113 C112 . . . 124.5(8) no
C108 C113 H113 . . . 117.80 no
C64 C65 C61 . . . 120.9(7) no
C64 C65 H65 . . . 119.60 no
C61 C65 H65 . . . 119.60 no
C114 C115 H11A . . . 109.50 no
C114 C115 H11B . . . 109.50 no
C114 C115 H11C . . . 109.50 no
H11A C115 H11B . . . 109.50 no
H11A C115 H11C . . . 109.50 no
H11B C115 H11C . . . 109.50 no
C46 C45 H45 . . . 118.40 no
C46 C45 C44 . . . 123.1(8) no
C44 C45 H45 . . . 118.40 no
C71 C72 N029 . . . 136.8(8) no
C71 C72 C73 . . . 118.9(7) no
C71 C72 N6 . . . 104.6(8) no
C73 C72 N029 . . . 103.6(8) no
C73 C72 N6 . . . 135.7(9) no
C117 C121 H121 . . . 120.40 no
C117 C121 C122 . . . 119.2(8) no
C122 C121 H121 . . . 120.40 no
C118 C119 H119 . . . 120.40 no
C123 C119 C118 . . . 119.3(8) no
C123 C119 H119 . . . 120.40 no
C38 C37 H37 . . . 118.80 no
C36 C37 C38 . . . 122.4(9) no
C36 C37 H37 . . . 118.80 no
C114 C116 H11D . . . 109.50 no
C114 C116 H11E . . . 109.50 no
C114 C116 H11F . . . 109.50 no
H11D C116 H11E . . . 109.50 no
H11D C116 H11F . . . 109.50 no
H11E C116 H11F . . . 109.50 no
C87 C88 C89 . . . 106.9(8) no
C91 C88 C87 . . . 126.9(9) no
C91 C88 C89 . . . 126.2(8) no
C112 C111 H111 . . . 121.60 no
C112 C111 C110 . . . 116.9(10) no
C110 C111 H111 . . . 121.50 no
N12 C82 N11 . . . 120.00 no
N12 C82 C79 . . . 119.8(8) no
N11 C82 C79 . . . 120.2(8) no
C82 N12 C83 . . . 120.00 no
N12 C83 C92 . . . 113.1(7) no
N10 C83 N12 . . . 120.00 no
N10 C83 C92 . . . 126.9(7) no
C84 N10 C83 . . . 120.00 no
C85 C84 N10 . . . 116.6(10) no
C85 C84 N11 . . . 123.3(10) no
N10 C84 N11 . . . 120.00 no
C84 N11 C82 . . . 120.00 no
C97 C96 H96 . . . 118.80 no
C97 C96 C95 . . . 122.3(9) no
C95 C96 H96 . . . 118.80 no
C47 N029 C72 . . . 109.5(12) no
C96 C97 H97 . . . 121.50 no
C96 C97 C92 . . . 117.0(9) no
C92 C97 H97 . . . 121.50 no
C119 C123 N02G . . . 137.6(9) no
C119 C123 N1 . . . 98.3(8) no
C122 C123 C119 . . . 120.2(8) no
C122 C123 N02G . . . 101.5(9) no
C122 C123 N1 . . . 140.9(10) no
C96 C95 C94 . . . 114.5(10) no
C98 C95 C96 . . . 120.2(9) no
C98 C95 C94 . . . 125.3(10) no
C128 C127 C34 . . . 108.6(7) no
C128 C127 C126 . . . 120.00 no
C126 C127 C34 . . . 131.4(7) no
C127 C128 H128 . . . 120.00 no
C129 C128 C127 . . . 120.00 no
C129 C128 H128 . . . 120.00 no
C128 C129 H129 . . . 120.00 no
C128 C129 C124 . . . 120.00 no
C124 C129 H129 . . . 120.00 no
C129 C124 C125 . . . 120.00 no
C129 C124 C60 . . . 125.9(9) no
C125 C124 C60 . . . 114.0(9) no
C124 C125 H125 . . . 120.00 no
C126 C125 C124 . . . 120.00 no
C126 C125 H125 . . . 120.00 no
C127 C126 H126 . . . 120.00 no
C125 C126 C127 . . . 120.00 no
C125 C126 H126 . . . 120.00 no
C74 C73 H73 . . . 119.10 no
C72 C73 C74 . . . 121.8(8) no
C72 C73 H73 . . . 119.10 no
C57 N02G C123 . . . 109.3(12) no
C80 C81 H81 . . . 120.00 no
C80 C81 C76 . . . 120.00 no
C76 C81 H81 . . . 120.00 no
C81 C80 H80 . . . 120.00 no
C81 C80 C79 . . . 120.00 no
C79 C80 H80 . . . 120.00 no
C80 C79 C82 . . . 120.1(7) no
C80 C79 C78 . . . 120.00 no
C78 C79 C82 . . . 119.9(7) no
C79 C78 H78 . . . 120.00 no
C77 C78 C79 . . . 120.00 no
C77 C78 H78 . . . 120.00 no
C78 C77 H77 . . . 120.00 no
C76 C77 C78 . . . 120.00 no
C76 C77 H77 . . . 120.00 no
C81 C76 C75 . . . 122.9(7) no
C77 C76 C81 . . . 120.00 no
C77 C76 C75 . . . 117.1(7) no
Cl1 C59 H59 . . . 108.00 no
Cl3 C59 Cl1 . . . 109.0(5) no
Cl3 C59 H59 . . . 108.00 no
Cl2 C59 Cl1 . . . 109.7(6) no
Cl2 C59 Cl3 . . . 113.8(6) no
Cl2 C59 H59 . . . 108.00 no
C95 C98 H98 . . . 117.30 no
N2 C98 C95 . . . 125.3(11) no
N2 C98 H98 . . . 117.30 no
C121 C122 H122 . . . 119.40 no
C123 C122 C121 . . . 121.1(9) no
C123 C122 H122 . . . 119.40 no
C97 C92 C83 . . . 108.2(8) no
C93 C92 C83 . . . 130.8(8) no
C93 C92 C97 . . . 121.0(9) no
C120 C92 C97 . . . 119.0(11) no
C120 C92 C93 . . . 120.0(11) no
C113 C108 C109 . . . 115.5(10) no
C113 C108 C105 . . . 118.7(10) no
C109 C108 C105 . . . 125.7(11) no
C51 C44 C45 . . . 117.6(8) no
C51 C44 H44 . . . 121.20 no
C45 C44 H44 . . . 121.20 no
C108 C109 H109 . . . 119.40 no
C110 C109 C108 . . . 121.3(11) no
C110 C109 H109 . . . 119.40 no
C01Q C53 H53A . . . 109.50 no
C01Q C53 H53B . . . 109.50 no
C01Q C53 H53C . . . 109.50 no
H53A C53 H53B . . . 109.50 no
H53A C53 H53C . . . 109.50 no
H53B C53 H53C . . . 109.50 no
C85 C90 H90 . . . 118.40 no
C89 C90 C85 . . . 123.2(10) no
C89 C90 H90 . . . 118.40 no
C22 C21 H21 . . . 118.50 no
C22 C21 C20 . . . 123.0(9) no
C20 C21 H21 . . . 118.50 no
C22 C23 H23 . . . 118.40 no
C24 C23 C22 . . . 123.3(10) no
C24 C23 H23 . . . 118.30 no
C14 C15 H15 . . . 121.40 no
C14 C15 C10 . . . 117.2(12) no
C10 C15 H15 . . . 121.40 no
C98 N2 C99 . . . 123.1(10) no
C111 C110 H110 . . . 118.00 no
C109 C110 C111 . . . 124.0(11) no
C109 C110 H110 . . . 118.00 no
C24 C19 C20 . . . 116.3(10) no
C24 C19 C16 . . . 122.3(10) no
C20 C19 C16 . . . 121.4(11) no
C4 C5 H5 . . . 117.30 no
C4 C5 C6 . . . 125.5(10) no
C6 C5 H5 . . . 117.30 no
C5 C4 H4 . . . 120.80 no
C5 C4 C3 . . . 118.5(13) no
C3 C4 H4 . . . 120.80 no
C4 C3 C7 . . . 115.2(14) no
C1 C3 C4 . . . 116.6(15) no
C1 C3 C7 . . . 128.1(13) no
N3 C6 C5 . . . 121.7(9) no
N3 C6 C2 . . . 125.0(11) no
C5 C6 C2 . . . 113.3(12) no
C92 C93 H93 . . . 118.20 no
C92 C93 C94 . . . 123.7(10) no
C94 C93 H93 . . . 118.20 no
C01Q C52 H52A . . . 109.50 no
C01Q C52 H52B . . . 109.50 no
C01Q C52 H52C . . . 109.50 no
H52A C52 H52B . . . 109.50 no
H52A C52 H52C . . . 109.50 no
H52B C52 H52C . . . 109.50 no
Cl6 C130 H130 . . . 108.40 no
Cl4 C130 Cl6 . . . 110.0(6) no
Cl4 C130 H130 . . . 108.40 no
Cl5 C130 Cl6 . . . 110.0(6) no
Cl5 C130 Cl4 . . . 111.4(6) no
Cl5 C130 H130 . . . 108.40 no
C60 N1 C123 . . . 102.7(13) no
C23 C24 H24 . . . 119.10 no
C19 C24 C23 . . . 121.8(10) no
C19 C24 H24 . . . 119.10 no
C21 C20 H20 . . . 118.90 no
C19 C20 C21 . . . 122.2(10) no
C19 C20 H20 . . . 118.90 no
C19 C16 C18 . . . 107.9(10) no
C14 C16 C19 . . . 109.5(10) no
C14 C16 C18 . . . 109.4(11) no
C17 C16 C19 . . . 116.2(11) no
C17 C16 C14 . . . 110.5(11) no
C17 C16 C18 . . . 103.0(12) no
C103 C102 C105 . . . 116.0(11) no
C101 C102 C103 . . . 118.9(14) no
C101 C102 C105 . . . 125.1(12) no
C15 C14 C16 . . . 114.4(11) no
C13 C14 C15 . . . 121.7(12) no
C13 C14 C16 . . . 123.4(13) no
N2 C99 C100 . . . 124.6(10) no
N2 C99 C104 . . . 124.1(11) no
C104 C99 C100 . . . 111.3(12) no
C99 C100 H100 . . . 118.50 no
C101 C100 C99 . . . 123.0(11) no
C101 C100 H100 . . . 118.50 no
C15 C10 C7 . . . 117.0(14) no
C15 C10 C11 . . . 116.0(14) no
C11 C10 C7 . . . 127.0(14) no
C99 C104 H104 . . . 118.40 no
C103 C104 C99 . . . 123.2(13) no
C103 C104 H104 . . . 118.40 no
C102 C103 H103 . . . 119.00 no
C104 C103 C102 . . . 122.0(12) no
C104 C103 H103 . . . 119.00 no
C108 C105 C102 . . . 111.5(11) no
C108 C105 C106 . . . 104.5(10) no
C108 C105 C107 . . . 111.7(10) no
C102 C105 C106 . . . 112.4(11) no
C102 C105 C107 . . . 108.8(12) no
C107 C105 C106 . . . 107.9(12) no
C16 C17 H17A . . . 109.50 no
C16 C17 H17B . . . 109.50 no
C16 C17 H17C . . . 109.50 no
H17A C17 H17B . . . 109.50 no
H17A C17 H17C . . . 109.50 no
H17B C17 H17C . . . 109.50 no
C102 C101 C100 . . . 121.6(12) no
C102 C101 H101 . . . 119.20 no
C100 C101 H101 . . . 119.20 no
C3 C7 C8 . . . 112.4(12) no
C10 C7 C3 . . . 114.3(12) no
C10 C7 C8 . . . 104.4(14) no
C10 C7 C9 . . . 107.7(12) no
C9 C7 C3 . . . 112.6(14) no
C9 C7 C8 . . . 104.6(13) no
C10 C11 H11 . . . 118.40 no
C12 C11 C10 . . . 123.2(16) no
C12 C11 H11 . . . 118.40 no
C14 C13 H13 . . . 120.50 no
C12 C13 C14 . . . 119.0(16) no
C12 C13 H13 . . . 120.50 no
C105 C106 H10A . . . 109.50 no
C105 C106 H10B . . . 109.50 no
C105 C106 H10C . . . 109.50 no
H10A C106 H10B . . . 109.50 no
H10A C106 H10C . . . 109.50 no
H10B C106 H10C . . . 109.50 no
C11 C12 C13 . . . 122.4(19) no
C11 C12 H12 . . . 118.80 no
C13 C12 H12 . . . 118.80 no
C105 C107 H10D . . . 109.50 no
C105 C107 H10E . . . 109.50 no
C105 C107 H10F . . . 109.50 no
H10D C107 H10E . . . 109.50 no
H10D C107 H10F . . . 109.50 no
H10E C107 H10F . . . 109.50 no
C7 C8 H8A . . . 109.50 no
C7 C8 H8B . . . 109.50 no
C7 C8 H8C . . . 109.50 no
H8A C8 H8B . . . 109.50 no
H8A C8 H8C . . . 109.50 no
H8B C8 H8C . . . 109.50 no
C7 C9 H9A . . . 109.50 no
C7 C9 H9B . . . 109.50 no
C7 C9 H9C . . . 109.50 no
H9A C9 H9B . . . 109.50 no
H9A C9 H9C . . . 109.50 no
H9B C9 H9C . . . 109.50 no
C16 C18 H18A . . . 109.50 no
C16 C18 H18B . . . 109.50 no
C16 C18 H18C . . . 109.50 no
H18A C18 H18B . . . 109.50 no
H18A C18 H18C . . . 109.50 no
H18B C18 H18C . . . 109.50 no
C95 C94 H94 . . . 119.30 no
C93 C94 C95 . . . 121.4(10) no
C93 C94 H94 . . . 119.30 no
C76 C75 H75 . . . 118.20 no
N6 C75 C76 . . . 123.7(12) no
N6 C75 H75 . . . 118.20 no
C75 N6 C72 . . . 109.7(12) no
N02G C57 H57 . . . 118.70 no
N02G C57 C58 . . . 122.6(13) no
C58 C57 H57 . . . 118.70 no
N029 C47 H47 . . . 118.10 no
N029 C47 C132 . . . 123.9(13) no
C132 C47 H47 . . . 118.10 no
C35 C132 C47 . . . 120.5(11) no
C35 C132 C56 . . . 120.8(12) no
C56 C132 C47 . . . 118.7(12) no
C132 C35 H35 . . . 119.10 no
C62 C35 C132 . . . 121.8(11) no
C62 C35 H35 . . . 119.10 no
C35 C62 H62 . . . 120.00 no
C35 C62 C134 . . . 120.1(11) no
C134 C62 H62 . . . 120.00 no
C132 C56 H56 . . . 121.90 no
C132 C56 C48 . . . 116.2(11) no
C48 C56 H56 . . . 121.90 no
C56 C48 H48 . . . 119.20 no
C134 C48 C56 . . . 121.5(11) no
C134 C48 H48 . . . 119.20 no
C62 C134 C137 . . . 120.6(11) no
C48 C134 C62 . . . 119.7(12) no
C48 C134 C137 . . . 119.7(12) no
C124 C60 H60 . . . 119.70 no
N1 C60 C124 . . . 120.6(15) no
N1 C60 H60 . . . 119.80 no
C135 C136 C34 . . . 131.6(6) no
C135 C136 C0 . . . 120.00 no
C0 C136 C34 . . . 108.4(6) no
C136 C135 H135 . . . 120.00 no
C43 C135 C136 . . . 120.00 no
C43 C135 H135 . . . 120.00 no
C135 C43 H43 . . . 120.00 no
C135 C43 C58 . . . 120.00 no
C58 C43 H43 . . . 120.00 no
C43 C58 C57 . . . 117.5(8) no
C133 C58 C57 . . . 122.3(8) no
C133 C58 C43 . . . 120.00 no
C58 C133 H133 . . . 120.00 no
C0 C133 C58 . . . 120.00 no
C0 C133 H133 . . . 120.00 no
C136 C0 H0 . . . 120.00 no
C133 C0 C136 . . . 120.00 no
C133 C0 H0 . . . 120.00 no
N01B C137 C134 . . . 115.1(10) no
N00K C137 C134 . . . 114.5(13) no
N00K C137 N01B . . . 130.4(13) no
C137 N01B C120 . . . 116.7(11) no
C92 C120 N01B . . . 122.3(12) no
C92 C120 N00F . . . 122.7(14) no
N00F C120 N01B . . . 114.9(12) no
C120 N00F C131 . . . 125.0(13) no
N00F C131 C85 . . . 125.5(12) no
N00F C131 N00K . . . 119.9(11) no
N00K C131 C85 . . . 114.6(10) no
C137 N00K C131 . . . 113.1(11) no
C6 C2 H2 . . . 121.70 no
C1 C2 C6 . . . 116.5(13) no
C1 C2 H2 . . . 121.70 no
C3 C1 C2 . . . 129.3(13) no
C3 C1 H1 . . . 115.40 no
C2 C1 H1 . . . 115.40 no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N7 C34 C127 C128 . . . . -1.5(9) no
N7 C34 C127 C126 . . . . 177.1(6) no
N7 C34 C136 C135 . . . . -2.4(9) no
N7 C34 C136 C0 . . . . 177.3(5) no
N9 C34 C127 C128 . . . . 178.0(5) no
N9 C34 C127 C126 . . . . -3.3(9) no
N9 C34 C136 C135 . . . . 175.8(6) no
N9 C34 C136 C0 . . . . -4.5(10) no
N4 C22 C21 C20 . . . . 179.7(8) no
N4 C22 C23 C24 . . . . 178.7(9) no
C55 C63 C66 C69 . . . . -57.0(7) no
C55 C63 C66 C68 . . . . 64.1(7) no
C55 C63 C66 C67 . . . . -174.3(5) no
C55 C63 C64 C65 . . . . -0.9(9) no
C55 C54 C61 C65 . . . . 0.1(9) no
C55 C54 C01Q C46 . . . . 43.8(8) no
C55 C54 C01Q C53 . . . . -79.3(8) no
C55 C54 C01Q C52 . . . . 162.9(7) no
C63 C55 C54 C61 . . . . -1.8(9) no
C63 C55 C54 C01Q . . . . -179.7(6) no
C63 C66 C69 C70 . . . . -56.9(7) no
C63 C66 C69 C74 . . . . 125.0(7) no
C63 C64 C65 C61 . . . . -0.6(11) no
C28 C27 C26 C31 . . . . -0.9(9) no
C28 C27 C26 C25 . . . . -179.5(6) no
C28 C29 C32 N8 . . . . 16.4(8) no
C28 C29 C32 N9 . . . . -164.1(5) no
C28 C29 C30 C31 . . . . 0.6(9) no
C54 C55 C63 C66 . . . . -179.6(5) no
C54 C55 C63 C64 . . . . 2.1(9) no
C54 C61 C65 C64 . . . . 1.(1) no
C27 C28 C29 C32 . . . . 177.9(5) no
C27 C28 C29 C30 . . . . -3.0(8) no
C27 C26 C31 C30 . . . . -1.5(9) no
C27 C26 C25 N4 . . . . 5.4(11) no
C66 C63 C64 C65 . . . . -179.1(6) no
C66 C69 C70 C71 . . . . 179.1(6) no
C66 C69 C74 C73 . . . . -179.7(7) no
C69 C70 C71 C72 . . . . 2.2(11) no
C69 C74 C73 C72 . . . . -1.3(12) no
C40 C41 C33 N8 . . . . -2.3(8) no
C40 C41 C33 N7 . . . . 177.5(5) no
C40 C41 C36 C37 . . . . 0.2(9) no
C40 C39 C38 C42 . . . . 177.1(6) no
C40 C39 C38 C37 . . . . -1.4(9) no
C26 C31 C30 C29 . . . . 1.7(9) no
C112 C114 C117 C118 . . . . -57.2(8) no
C112 C114 C117 C121 . . . . 121.8(8) no
C112 C113 C108 C109 . . . . -1.8(13) no
C112 C113 C108 C105 . . . . -177.5(9) no
C112 C111 C110 C109 . . . . -0.7(14) no
N5 C51 C50 C49 . . . . 177.9(8) no
N5 C51 C44 C45 . . . . -179.0(7) no
N3 C91 C88 C87 . . . . 13.3(12) no
N3 C91 C88 C89 . . . . -167.3(7) no
N3 C6 C2 C1 . . . . 177.3(9) no
C41 C40 C39 C38 . . . . 2.1(9) no
C41 C36 C37 C38 . . . . 0.5(11) no
C64 C63 C66 C69 . . . . 121.1(6) no
C64 C63 C66 C68 . . . . -117.8(7) no
C64 C63 C66 C67 . . . . 3.8(8) no
C29 C28 C27 C26 . . . . 3.1(9) no
C32 N8 C33 N7 . . . . -1.0(8) no
C32 N8 C33 C41 . . . . 178.7(5) no
C32 N9 C34 N7 . . . . 0.1(9) no
C32 N9 C34 C127 . . . . -179.4(6) no
C32 N9 C34 C136 . . . . -177.6(7) no
C32 C29 C30 C31 . . . . 179.7(5) no
C39 C40 C41 C33 . . . . -178.4(6) no
C39 C40 C41 C36 . . . . -1.5(9) no
C39 C38 C42 N5 . . . . -167.6(6) no
C39 C38 C37 C36 . . . . 0.1(11) no
C114 C112 C113 C108 . . . . 179.7(8) no
C114 C112 C111 C110 . . . . -178.5(7) no
C114 C117 C118 C119 . . . . 177.2(7) no
C114 C117 C121 C122 . . . . 179.6(8) no
C117 C118 C119 C123 . . . . 2.4(12) no
C117 C121 C122 C123 . . . . 4.5(14) no
C31 C26 C25 N4 . . . . -173.1(6) no
C33 N8 C32 N9 . . . . 2.0(8) no
C33 N8 C32 C29 . . . . -178.5(5) no
C33 N7 C34 N9 . . . . 0.8(9) no
C33 N7 C34 C127 . . . . -179.8(7) no
C33 N7 C34 C136 . . . . 179.0(6) no
C33 C41 C36 C37 . . . . 177.2(6) no
C68 C66 C69 C70 . . . . -175.6(6) no
C68 C66 C69 C74 . . . . 6.3(9) no
C70 C69 C74 C73 . . . . 2.1(11) no
C70 C71 C72 N029 . . . . 167.8(10) no
C70 C71 C72 C73 . . . . -1.2(11) no
C70 C71 C72 N6 . . . . -172.7(7) no
C25 N4 C22 C21 . . . . -138.1(8) no
C25 N4 C22 C23 . . . . 47.2(11) no
C25 C26 C31 C30 . . . . 177.1(6) no
C46 C45 C44 C51 . . . . 3.0(13) no
C71 C72 N029 C47 . . . . 51.7(15) no
C71 C72 C73 C74 . . . . 0.8(13) no
C71 C72 N6 C75 . . . . -143.2(10) no
C51 N5 C42 C38 . . . . -178.6(7) no
C51 C50 C49 C46 . . . . -1.6(13) no
C42 N5 C51 C50 . . . . 65.9(11) no
C42 N5 C51 C44 . . . . -122.1(8) no
C42 C38 C37 C36 . . . . -178.2(7) no
C61 C54 C01Q C46 . . . . -134.1(6) no
C61 C54 C01Q C53 . . . . 102.8(8) no
C61 C54 C01Q C52 . . . . -15.(1) no
C85 C84 N11 C82 . . . . 176.7(12) no
C85 C131 N00K C137 . . . . 179.9(10) no
C34 N7 C33 N8 . . . . -0.3(8) no
C34 N7 C33 C41 . . . . 180.0(5) no
C34 N9 C32 N8 . . . . -1.7(9) no
C34 N9 C32 C29 . . . . 178.8(5) no
C34 C127 C128 C129 . . . . 178.9(8) no
C34 C127 C126 C125 . . . . -178.5(10) no
C34 C136 C135 C43 . . . . 179.7(10) no
C34 C136 C0 C133 . . . . -179.8(8) no
C36 C41 C33 N8 . . . . -179.2(5) no
C36 C41 C33 N7 . . . . 0.6(8) no
C30 C29 C32 N8 . . . . -162.8(5) no
C30 C29 C32 N9 . . . . 16.8(8) no
C74 C69 C70 C71 . . . . -2.6(10) no
C118 C117 C121 C122 . . . . -1.4(12) no
C118 C119 C123 N02G . . . . 168.7(11) no
C118 C119 C123 C122 . . . . 0.6(12) no
C118 C119 C123 N1 . . . . -172.7(8) no
C67 C66 C69 C70 . . . . 63.6(7) no
C67 C66 C69 C74 . . . . -114.5(7) no
C22 N4 C25 C26 . . . . -178.8(6) no
C22 C21 C20 C19 . . . . 3.4(16) no
C22 C23 C24 C19 . . . . -0.6(15) no
C86 C85 C84 N10 . . . . 17.1(13) no
C86 C85 C84 N11 . . . . -159.7(7) no
C86 C85 C90 C89 . . . . -0.5(11) no
C86 C85 C131 N00F . . . . 19.5(16) no
C86 C85 C131 N00K . . . . -161.2(9) no
C86 C87 C88 C89 . . . . 0.9(9) no
C86 C87 C88 C91 . . . . -179.7(7) no
C50 C51 C44 C45 . . . . -6.5(12) no
C49 C46 C01Q C54 . . . . -125.8(7) no
C49 C46 C01Q C53 . . . . -7.1(11) no
C49 C46 C01Q C52 . . . . 112.8(8) no
C49 C46 C45 C44 . . . . 1.4(13) no
C01Q C54 C61 C65 . . . . 178.0(6) no
C01Q C46 C49 C50 . . . . 179.9(7) no
C01Q C46 C45 C44 . . . . 179.4(8) no
C91 N3 C6 C5 . . . . -133.1(10) no
C91 N3 C6 C2 . . . . 48.1(13) no
C113 C112 C114 C117 . . . . -57.3(8) no
C113 C112 C114 C115 . . . . -176.9(6) no
C113 C112 C114 C116 . . . . 64.4(8) no
C113 C112 C111 C110 . . . . 1.3(11) no
C113 C108 C109 C110 . . . . 2.4(14) no
C113 C108 C105 C102 . . . . 41.6(13) no
C113 C108 C105 C106 . . . . -80.1(13) no
C113 C108 C105 C107 . . . . 163.6(11) no
C115 C114 C117 C118 . . . . 65.9(9) no
C115 C114 C117 C121 . . . . -115.1(9) no
C45 C46 C49 C50 . . . . -2.2(12) no
C45 C46 C01Q C54 . . . . 56.3(9) no
C45 C46 C01Q C53 . . . . 175.0(7) no
C45 C46 C01Q C52 . . . . -65.1(9) no
C72 N029 C47 C132 . . . . -171.8(11) no
C121 C117 C118 C119 . . . . -1.9(12) no
C119 C123 N02G C57 . . . . 48.7(18) no
C119 C123 C122 C121 . . . . -4.0(14) no
C119 C123 N1 C60 . . . . -147.2(10) no
C37 C38 C42 N5 . . . . 10.7(11) no
C116 C114 C117 C118 . . . . -176.6(7) no
C116 C114 C117 C121 . . . . 2.3(11) no
C88 C87 C86 C85 . . . . 0.3(9) no
C88 C89 C90 C85 . . . . 2.0(12) no
C111 C112 C114 C117 . . . . 122.5(8) no
C111 C112 C114 C115 . . . . 2.8(9) no
C111 C112 C114 C116 . . . . -115.9(8) no
C111 C112 C113 C108 . . . . 0.0(12) no
C82 N12 C83 N10 . . . . 0.00 no
C82 N12 C83 C92 . . . . 179.1(8) no
C82 C79 C78 C77 . . . . 179.8(9) no
N12 C82 N11 C84 . . . . 0.00 no
N12 C82 C79 C80 . . . . 1.3(10) no
N12 C82 C79 C78 . . . . -178.5(5) no
N12 C83 N10 C84 . . . . 0.00 no
N12 C83 C92 C97 . . . . 178.2(6) no
N12 C83 C92 C93 . . . . -2.1(11) no
C83 N10 C84 C85 . . . . -176.9(11) no
C83 N10 C84 N11 . . . . 0.00 no
C83 C92 C93 C94 . . . . 178.4(9) no
N10 C83 C92 C97 . . . . -2.8(9) no
N10 C83 C92 C93 . . . . 176.9(7) no
N10 C84 N11 C82 . . . . 0.00 no
C84 C85 C86 C87 . . . . 176.1(10) no
C84 C85 C90 C89 . . . . -177.7(9) no
N11 C82 N12 C83 . . . . 0.00 no
N11 C82 C79 C80 . . . . -179.5(5) no
N11 C82 C79 C78 . . . . 0.8(10) no
C96 C97 C92 C83 . . . . -177.6(6) no
C96 C97 C92 C93 . . . . 2.7(10) no
C96 C97 C92 C120 . . . . -177.8(10) no
C96 C95 C98 N2 . . . . -160.5(9) no
C96 C95 C94 C93 . . . . 2.1(12) no
N029 C72 C73 C74 . . . . -171.5(8) no
N029 C47 C132 C35 . . . . -171.5(13) no
N029 C47 C132 C56 . . . . 5.0(19) no
C97 C96 C95 C98 . . . . 177.4(7) no
C97 C96 C95 C94 . . . . -1.2(10) no
C97 C92 C93 C94 . . . . -1.9(12) no
C97 C92 C120 N01B . . . . 178.2(10) no
C97 C92 C120 N00F . . . . -1.8(18) no
C123 N02G C57 C58 . . . . -167.4(12) no
C123 N1 C60 C124 . . . . -170.8(10) no
C95 C96 C97 C92 . . . . -1.(1) no
C95 C98 N2 C99 . . . . -178.9(9) no
C127 C128 C129 C124 . . . . 0.00 no
C128 C127 C126 C125 . . . . 0.00 no
C128 C129 C124 C125 . . . . 0.00 no
C128 C129 C124 C60 . . . . 177.4(10) no
C129 C124 C125 C126 . . . . 0.00 no
C129 C124 C60 N1 . . . . 17.8(16) no
C124 C125 C126 C127 . . . . 0.00 no
C125 C124 C60 N1 . . . . -164.6(11) no
C126 C127 C128 C129 . . . . 0.00 no
C73 C72 N029 C47 . . . . -138.2(10) no
C73 C72 N6 C75 . . . . 47.4(16) no
N02G C123 C122 C121 . . . . -175.8(10) no
N02G C57 C58 C43 . . . . -168.7(13) no
N02G C57 C58 C133 . . . . 6.1(19) no
C81 C80 C79 C82 . . . . -179.8(9) no
C81 C80 C79 C78 . . . . 0.00 no
C81 C76 C75 N6 . . . . 8.7(17) no
C80 C81 C76 C77 . . . . 0.00 no
C80 C81 C76 C75 . . . . 179.9(10) no
C80 C79 C78 C77 . . . . 0.00 no
C79 C82 N12 C83 . . . . 179.2(10) no
C79 C82 N11 C84 . . . . -179.2(10) no
C79 C78 C77 C76 . . . . 0.00 no
C78 C77 C76 C81 . . . . 0.00 no
C78 C77 C76 C75 . . . . -179.9(9) no
C77 C76 C75 N6 . . . . -171.4(11) no
C76 C81 C80 C79 . . . . 0.00 no
C76 C75 N6 C72 . . . . -171.2(10) no
C98 C95 C94 C93 . . . . -176.3(8) no
C98 N2 C99 C100 . . . . 53.7(16) no
C98 N2 C99 C104 . . . . -124.3(13) no
C122 C123 N02G C57 . . . . -141.8(12) no
C122 C123 N1 C60 . . . . 42.1(19) no
C92 C83 N10 C84 . . . . -178.9(9) no
C92 C93 C94 C95 . . . . -0.6(14) no
C92 C120 N00F C131 . . . . 178.2(14) no
C108 C109 C110 C111 . . . . -1.2(15) no
C44 C51 C50 C49 . . . . 5.9(12) no
C109 C108 C105 C102 . . . . -133.6(11) no
C109 C108 C105 C106 . . . . 104.7(12) no
C109 C108 C105 C107 . . . . -11.7(18) no
C90 C85 C86 C87 . . . . -0.7(10) no
C90 C85 C84 N10 . . . . -166.0(6) no
C90 C85 C84 N11 . . . . 17.2(12) no
C90 C85 C131 N00F . . . . -162.2(11) no
C90 C85 C131 N00K . . . . 17.2(14) no
C90 C89 C88 C87 . . . . -2.1(9) no
C90 C89 C88 C91 . . . . 178.4(7) no
C21 C22 C23 C24 . . . . 3.7(13) no
C23 C22 C21 C20 . . . . -4.9(13) no
C15 C14 C13 C12 . . . . 0.(2) no
C15 C10 C7 C3 . . . . 33.5(16) no
C15 C10 C7 C8 . . . . 156.7(10) no
C15 C10 C7 C9 . . . . -92.4(15) no
C15 C10 C11 C12 . . . . 6.(2) no
N2 C99 C100 C101 . . . . -179.6(11) no
N2 C99 C104 C103 . . . . 177.7(14) no
C19 C16 C14 C15 . . . . -51.8(14) no
C19 C16 C14 C13 . . . . 135.8(14) no
C5 C4 C3 C7 . . . . 176.8(11) no
C5 C4 C3 C1 . . . . -3.5(17) no
C5 C6 C2 C1 . . . . -1.7(13) no
C4 C5 C6 N3 . . . . 177.4(10) no
C4 C5 C6 C2 . . . . -3.6(16) no
C4 C3 C7 C10 . . . . 70.1(15) no
C4 C3 C7 C8 . . . . -48.7(16) no
C4 C3 C7 C9 . . . . -166.6(12) no
C4 C3 C1 C2 . . . . -2.0(19) no
C6 N3 C91 C88 . . . . -178.9(8) no
C6 C5 C4 C3 . . . . 6.5(17) no
C6 C2 C1 C3 . . . . 4.8(17) no
C93 C92 C120 N01B . . . . -2.3(19) no
C93 C92 C120 N00F . . . . 177.7(11) no
N1 C123 C122 C121 . . . . 165.4(13) no
C24 C19 C20 C21 . . . . 0.1(15) no
C24 C19 C16 C14 . . . . -52.9(14) no
C24 C19 C16 C17 . . . . -178.9(12) no
C24 C19 C16 C18 . . . . 66.1(14) no
C20 C19 C24 C23 . . . . -1.3(15) no
C20 C19 C16 C14 . . . . 128.0(11) no
C20 C19 C16 C17 . . . . 1.9(17) no
C20 C19 C16 C18 . . . . -113.1(12) no
C16 C19 C24 C23 . . . . 179.5(10) no
C16 C19 C20 C21 . . . . 179.3(10) no
C16 C14 C13 C12 . . . . 172.3(16) no
C14 C15 C10 C7 . . . . -179.6(10) no
C14 C15 C10 C11 . . . . 0.5(15) no
C14 C13 C12 C11 . . . . 6.(3) no
C99 C100 C101 C102 . . . . 2.5(16) no
C99 C104 C103 C102 . . . . 1.(2) no
C100 C99 C104 C103 . . . . -0.5(19) no
C10 C15 C14 C16 . . . . -175.8(10) no
C10 C15 C14 C13 . . . . -3.2(18) no
C10 C11 C12 C13 . . . . -9.(3) no
C104 C99 C100 C101 . . . . -1.4(15) no
C103 C102 C105 C108 . . . . 57.4(14) no
C103 C102 C105 C106 . . . . 174.4(11) no
C103 C102 C105 C107 . . . . -66.3(14) no
C103 C102 C101 C100 . . . . -1.5(17) no
C105 C108 C109 C110 . . . . 177.8(11) no
C105 C102 C103 C104 . . . . -179.5(14) no
C105 C102 C101 C100 . . . . 177.4(11) no
C17 C16 C14 C15 . . . . 77.4(13) no
C17 C16 C14 C13 . . . . -95.0(16) no
C101 C102 C103 C104 . . . . 0.(2) no
C101 C102 C105 C108 . . . . -121.6(12) no
C101 C102 C105 C106 . . . . -4.6(16) no
C101 C102 C105 C107 . . . . 114.8(13) no
C7 C3 C1 C2 . . . . 177.6(11) no
C7 C10 C11 C12 . . . . -174.3(15) no
C11 C10 C7 C3 . . . . -146.6(13) no
C11 C10 C7 C8 . . . . -23.4(17) no
C11 C10 C7 C9 . . . . 87.5(17) no
C18 C16 C14 C15 . . . . -169.8(11) no
C18 C16 C14 C13 . . . . 17.7(18) no
C94 C95 C98 N2 . . . . 17.9(14) no
N6 C72 C73 C74 . . . . 169.(1) no
C57 C58 C133 C0 . . . . -174.7(11) no
C47 C132 C35 C62 . . . . 176.6(12) no
C47 C132 C56 C48 . . . . -176.9(11) no
C132 C35 C62 C134 . . . . -0.3(19) no
C132 C56 C48 C134 . . . . 0.8(16) no
C35 C132 C56 C48 . . . . -0.5(17) no
C35 C62 C134 C48 . . . . 0.6(18) no
C35 C62 C134 C137 . . . . 179.9(12) no
C62 C134 C137 N01B . . . . -2.4(17) no
C62 C134 C137 N00K . . . . 178.4(11) no
C56 C132 C35 C62 . . . . 0.2(19) no
C56 C48 C134 C62 . . . . -0.9(17) no
C56 C48 C134 C137 . . . . 179.8(11) no
C48 C134 C137 N01B . . . . 176.9(11) no
C48 C134 C137 N00K . . . . -2.4(17) no
C134 C137 N01B C120 . . . . 178.5(11) no
C134 C137 N00K C131 . . . . -179.4(11) no
C60 C124 C125 C126 . . . . -177.7(9) no
C136 C135 C43 C58 . . . . 0.00 no
C135 C136 C0 C133 . . . . 0.00 no
C135 C43 C58 C57 . . . . 174.9(10) no
C135 C43 C58 C133 . . . . 0.00 no
C43 C58 C133 C0 . . . . 0.00 no
C58 C133 C0 C136 . . . . 0.00 no
C0 C136 C135 C43 . . . . 0.00 no
C137 N01B C120 C92 . . . . -177.7(13) no
C137 N01B C120 N00F . . . . 2.3(17) no
N01B C137 N00K C131 . . . . 2.(2) no
N01B C120 N00F C131 . . . . -1.9(19) no
C120 C92 C93 C94 . . . . 178.6(11) no
C120 N00F C131 C85 . . . . -179.6(11) no
C120 N00F C131 N00K . . . . 1.(2) no
N00F C131 N00K C137 . . . . -0.7(18) no
C131 C85 C86 C87 . . . . 177.7(7) no
C131 C85 C90 C89 . . . . -178.8(8) no
N00K C137 N01B C120 . . . . -2.(2) no
C1 C3 C7 C10 . . . . -109.6(16) no
C1 C3 C7 C8 . . . . 131.7(15) no
C1 C3 C7 C9 . . . . 14.(2) no
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FPOC-9
_database_code_depnum_ccdc_archive 'CCDC 2223965'
loop_
_audit_author_name
_audit_author_address
FPOC-i
;JINAN University
China
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-11-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.667(C120 H102 N12), 2(C10 H18 O), 2(C H4 O), 0.5(C2 H6 O)'
_chemical_formula_sum            'C103 H115 N8 O4.50'
_chemical_formula_weight         1537.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.0627(8)
_cell_length_b                   30.0627(8)
_cell_length_c                   25.2552(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19766.8(12)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    3553
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      65.7680
_cell_measurement_theta_min      2.9540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7425
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19998
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.820
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 129.00   0.50    1.00    --   42.30  77.00  60.00   86
  2  ω     81.00 127.00   0.50    1.00    --   42.30  77.00 -30.00   92
  3  ω     80.00 120.00   0.50    1.00    --   42.30  77.00 -90.00   80
  4  ω     80.00 124.00   0.50    1.00    --   42.30  77.00-120.00   88
  5  ω     86.00 111.00   0.50    1.00    --   42.30  77.00-180.00   50
  6  ω    144.00 174.00   0.50    3.00    --  101.60 -25.00-150.00   60
  7  ω     42.00 103.00   0.50    3.00    --  101.60 -25.00-150.00  122
  8  ω    158.00 187.00   0.50    3.00    --  101.60  82.00  90.00   58
  9  ω    119.00 145.00   0.50    3.00    --  101.60  77.00  90.00   52
 10  ω     81.00 113.00   0.50    3.00    --  101.60  77.00  90.00   64
 11  ω     12.00 126.00   0.50    3.00    --  101.60 -64.00-180.00  228
 12  ω     78.00 172.00   0.50    3.00    --  101.60  64.00 150.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0295464000
_diffrn_orient_matrix_UB_12      0.0232066000
_diffrn_orient_matrix_UB_13      -0.0518757000
_diffrn_orient_matrix_UB_21      -0.0481953000
_diffrn_orient_matrix_UB_22      -0.0367448000
_diffrn_orient_matrix_UB_23      -0.0320811000
_diffrn_orient_matrix_UB_31      -0.0175346000
_diffrn_orient_matrix_UB_32      0.0401581000
_diffrn_orient_matrix_UB_33      0.0007624000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4903
_reflns_number_total             7688
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         7688
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.1129
_refine_ls_restrained_S_all      1.301
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3259
_refine_ls_wR_factor_ref         0.3574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C9'-C10' = C1-C9'A
 1.54 with sigma of 0.01
 C45-O5
 1.42 with sigma of 0.01
 C45-C42
 1.54 with sigma of 0.01
 C8'-C9'A
 1.54 with sigma of 0.01
 C42-O5
 2.54 with sigma of 0.01
 C1-C9'A \\sim C9'-C10'
 with sigma of 0.02
 C9'-C8' \\sim C8'-C9'A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C45) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.0008 and sigma for terminal atoms of 0.0016
Uanis(C1'A) = Uanis(O1)
Uanis(C45) = Uanis(C42) = Uanis(O5)
Uanis(C3') = Uanis(C42) = Uanis(C45) = Uanis(O5)
4. Rigid body (RIGU) restrains
 C45, C42, O5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C45, O5, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C10', O1', C3', C9', C4', C1', C2', C8', C5', C6', C7'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C9'A, O1', C3', C4', C1', C2', C7', C8', C1, C5', C6'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C42, C45, O5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(H1BB)=Sof(H7'C)=Sof(H7'D)=Sof(C9'A)=Sof(H8'C)=Sof(H8'D)=Sof(C1)=Sof(H1A)=
 Sof(H1B)=Sof(H1C)=Sof(C2'A)=Sof(H2'D)=Sof(H2'E)=Sof(H2'F)=1-FVAR(1)
 Sof(H1AA)=Sof(H7'A)=Sof(H7'B)=Sof(H8'A)=Sof(H8'B)=Sof(C1'A)=Sof(H1'D)=
 Sof(H1'E)=Sof(H1'F)=Sof(C10')=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C9')=FVAR(1)
 Fixed Sof: C45(0.25) H45A(0.25) H45B(0.25) O5(0.25) H5(0.25) C42(0.25)
 H42C(0.25) H42A(0.25) H42B(0.25)
6.a Ternary CH refined with riding coordinates:
 C4'(H4')
6.b Secondary CH2 refined with riding coordinates:
 C7'(H7'A,H7'B), C7'(H7'C,H7'D), C8'(H8'C,H8'D), C8'(H8'A,H8'B), C5'(H5'A,
 H5'B), C6'(H6'A,H6'B), C45(H45A,H45B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C33(H33), C23(H23), C3(H3), C38(H38), C39(H39), C36(H36), C7(H7),
 C6(H6), C35(H35), C8(H8), C21(H21), C29(H29), C32(H32), C13(H13), C31(H31),
 C14(H14), C10(H10), C28(H28), C11(H11), C20(H20), C19(H19)
6.d Tetrahedral OH refined with riding coordinates:
 O1(H1AA), O1(H1BB)
6.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C16(H16A,H16B,
 H16C), C1'(H1'A,H1'B,H1'C), C1'A(H1'D,H1'E,H1'F), C2'(H2'A,H2'B,H2'C),
 C10'(H10A,H10B,H10C), C42(H42C,H42A,H42B), C1(H1A,H1B,H1C), C2'A(H2'D,H2'E,
 H2'F)
6.f Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.32602(12) 0.61792(11) 0.46146(14) 0.0509(8) Uani 1 1 d . . . . .
N002 N 0.38448(12) 0.70334(12) 0.60202(13) 0.0504(8) Uani 1 1 d . . . . .
N003 N 0.54389(13) 0.58782(13) 0.47761(15) 0.0589(9) Uani 1 1 d . . . . .
N004 N 0.51535(13) 0.55202(15) 0.63137(14) 0.0591(9) Uani 1 1 d . . . . .
C46 C 0.36822(15) 0.65267(14) 0.60238(15) 0.0471(9) Uani 1 1 d . . . . .
C40 C 0.37288(14) 0.65964(14) 0.46168(16) 0.0475(9) Uani 1 1 d . . . . .
C37 C 0.41715(15) 0.65165(15) 0.46268(16) 0.0500(9) Uani 1 1 d . . . . .
C34 C 0.50169(15) 0.63680(15) 0.46606(17) 0.0519(9) Uani 1 1 d . . . . .
C44 C 0.40755(15) 0.63736(15) 0.60463(16) 0.0507(9) Uani 1 1 d . . . . .
C4 C 0.43226(16) 0.57407(16) 0.62310(16) 0.0539(10) Uani 1 1 d . . . . .
H4 H 0.4232 0.5402 0.6335 0.065 Uiso 1 1 calc R U . . .
C5 C 0.48345(15) 0.60978(17) 0.61307(17) 0.0551(10) Uani 1 1 d . . . . .
C22 C 0.74874(16) 0.58379(16) 0.53604(19) 0.0587(11) Uani 1 1 d . . . . .
C33 C 0.54693(16) 0.63060(16) 0.46817(18) 0.0569(10) Uani 1 1 d . . . . .
H33 H 0.5798 0.6598 0.4622 0.068 Uiso 1 1 calc R U . . .
C23 C 0.71439(16) 0.55052(17) 0.57277(18) 0.0565(10) Uani 1 1 d . . . . .
H23 H 0.6810 0.5258 0.5609 0.068 Uiso 1 1 calc R U . . .
C3 C 0.39464(15) 0.58703(15) 0.61827(16) 0.0516(9) Uani 1 1 d . . . . .
H3 H 0.3597 0.5618 0.6242 0.062 Uiso 1 1 calc R U . . .
C38 C 0.46661(15) 0.69244(15) 0.45215(17) 0.0521(10) Uani 1 1 d . . . . .
H38 H 0.4716 0.7255 0.4439 0.063 Uiso 1 1 calc R U . . .
C39 C 0.50775(15) 0.68469(15) 0.45377(17) 0.0552(10) Uani 1 1 d . . . . .
H39 H 0.5411 0.7125 0.4464 0.066 Uiso 1 1 calc R U . . .
C36 C 0.41102(15) 0.60329(15) 0.47546(17) 0.0538(10) Uani 1 1 d . . . . .
H36 H 0.3777 0.5753 0.4830 0.065 Uiso 1 1 calc R U . . .
C7 C 0.45902(15) 0.67311(16) 0.59510(17) 0.0562(10) Uani 1 1 d . . . . .
H7 H 0.4686 0.7075 0.5862 0.067 Uiso 1 1 calc R U . . .
C30 C 0.58978(16) 0.58597(16) 0.47948(18) 0.0577(10) Uani 1 1 d . . . . .
C6 C 0.49637(15) 0.65908(17) 0.59848(17) 0.0559(10) Uani 1 1 d . . . . .
H6 H 0.5311 0.6835 0.5907 0.067 Uiso 1 1 calc R U . . .
C35 C 0.45271(15) 0.59622(15) 0.47717(17) 0.0533(10) Uani 1 1 d . . . . .
H35 H 0.4481 0.5635 0.4860 0.064 Uiso 1 1 calc R U . . .
C8 C 0.52469(17) 0.59624(18) 0.61726(17) 0.0603(11) Uani 1 1 d . . . . .
H8 H 0.5590 0.6216 0.6091 0.072 Uiso 1 1 calc R U . . .
C27 C 0.68056(17) 0.58072(16) 0.47855(18) 0.0579(10) Uani 1 1 d . . . . .
C24 C 0.73156(17) 0.58019(17) 0.47878(19) 0.0625(11) Uani 1 1 d . . . . .
C9 C 0.55734(16) 0.54348(18) 0.63872(18) 0.0597(11) Uani 1 1 d . . . . .
O1' O 0.73457(16) 0.7630(2) 0.5855(2) 0.1165(14) Uani 1 1 d . U . . .
C18 C 0.72573(18) 0.55107(19) 0.62589(19) 0.0649(12) Uani 1 1 d . . . . .
C12 C 0.63716(18) 0.5221(2) 0.65566(17) 0.0649(12) Uani 1 1 d . . . . .
C21 C 0.79798(18) 0.61972(18) 0.5539(2) 0.0706(13) Uani 1 1 d . . . . .
H21 H 0.8228 0.6433 0.5297 0.085 Uiso 1 1 calc R U . . .
C29 C 0.63457(17) 0.62471(18) 0.5021(2) 0.0684(12) Uani 1 1 d . . . . .
H29 H 0.6347 0.6533 0.5183 0.082 Uiso 1 1 calc R U . . .
C32 C 0.63503(19) 0.54145(18) 0.4580(2) 0.0667(12) Uani 1 1 d . . . . .
H32 H 0.6346 0.5124 0.4426 0.080 Uiso 1 1 calc R U . . .
C13 C 0.59094(19) 0.4863(2) 0.63296(18) 0.0673(12) Uani 1 1 d . . . . .
H13 H 0.5862 0.4538 0.6226 0.081 Uiso 1 1 calc R U . . .
C31 C 0.59026(18) 0.54381(18) 0.4595(2) 0.0676(13) Uani 1 1 d . . . . .
H31 H 0.5593 0.5157 0.4464 0.081 Uiso 1 1 calc R U . . .
C14 C 0.55170(19) 0.4968(2) 0.62506(19) 0.0677(12) Uani 1 1 d . . . . .
H14 H 0.5203 0.4713 0.6099 0.081 Uiso 1 1 calc R U . . .
C15 C 0.68285(19) 0.5129(2) 0.66365(19) 0.0707(13) Uani 1 1 d . . . . .
C10 C 0.60334(18) 0.5799(2) 0.66172(19) 0.0680(12) Uani 1 1 d . . . . .
H10 H 0.6081 0.6124 0.6722 0.082 Uiso 1 1 calc R U . . .
C28 C 0.67874(18) 0.62172(18) 0.5010(2) 0.0698(13) Uani 1 1 d . . . . .
H28 H 0.7091 0.6489 0.5162 0.084 Uiso 1 1 calc R U . . .
C11 C 0.64221(19) 0.5685(2) 0.6692(2) 0.0731(13) Uani 1 1 d . . . . .
H11 H 0.6737 0.5939 0.6844 0.088 Uiso 1 1 calc R U . . .
C20 C 0.8104(2) 0.6209(2) 0.6066(3) 0.0839(17) Uani 1 1 d . . . . .
H20 H 0.8440 0.6451 0.6183 0.101 Uiso 1 1 calc R U . . .
C26 C 0.7260(2) 0.5307(2) 0.4551(2) 0.0719(13) Uani 1 1 d . . . . .
H26A H 0.7589 0.5316 0.4574 0.108 Uiso 1 1 calc R U . . .
H26B H 0.7156 0.5279 0.4179 0.108 Uiso 1 1 calc R U . . .
H26C H 0.6998 0.5011 0.4748 0.108 Uiso 1 1 calc R U . . .
C19 C 0.7752(2) 0.5876(2) 0.6426(2) 0.0773(15) Uani 1 1 d . . . . .
H19 H 0.7843 0.5894 0.6789 0.093 Uiso 1 1 calc R U . . .
C17 C 0.6702(2) 0.4585(2) 0.6484(2) 0.0747(14) Uani 1 1 d . . . . .
H17A H 0.7009 0.4552 0.6531 0.112 Uiso 1 1 calc R U . . .
H17B H 0.6593 0.4519 0.6113 0.112 Uiso 1 1 calc R U . . .
H17C H 0.6425 0.4335 0.6711 0.112 Uiso 1 1 calc R U . . .
O1 O 0.63172(18) 0.7121(2) 0.6073(2) 0.1274(18) Uani 1 1 d . . . . .
H1AA H 0.6629 0.7269 0.5986 0.191 Uiso 0.758(9) 1 calc R U P A 1
H1BB H 0.6624 0.7225 0.5988 0.191 Uiso 0.242(9) 1 calc R U P A 2
C25 C 0.7701(2) 0.6248(2) 0.4445(3) 0.0913(17) Uani 1 1 d . . . . .
H25A H 0.7808 0.6573 0.4629 0.137 Uiso 1 1 calc R U . . .
H25B H 0.7540 0.6247 0.4107 0.137 Uiso 1 1 calc R U . . .
H25C H 0.8002 0.6211 0.4379 0.137 Uiso 1 1 calc R U . . .
C3' C 0.7541(3) 0.8068(3) 0.5521(3) 0.1078(14) Uani 1 1 d . U . . .
C16 C 0.6989(3) 0.5213(3) 0.7217(2) 0.100(2) Uani 1 1 d . . . . .
H16A H 0.6698 0.4975 0.7438 0.150 Uiso 1 1 calc R U . . .
H16B H 0.7095 0.5567 0.7318 0.150 Uiso 1 1 calc R U . . .
H16C H 0.7276 0.5151 0.7270 0.150 Uiso 1 1 calc R U . . .
C7' C 0.8064(3) 0.7514(3) 0.5653(3) 0.1115(17) Uani 1 1 d . U . . .
H7'A H 0.8355 0.7491 0.5805 0.134 Uiso 0.758(9) 1 calc R U P A 1
H7'B H 0.7843 0.7190 0.5460 0.134 Uiso 0.758(9) 1 calc R U P A 1
H7'C H 0.8356 0.7496 0.5811 0.134 Uiso 0.242(9) 1 calc R U P A 2
H7'D H 0.7850 0.7189 0.5459 0.134 Uiso 0.242(9) 1 calc R U P A 2
C9'A C 0.7612(7) 0.7577(7) 0.6280(11) 0.109(2) Uani 0.242(9) 1 d D U P A 2
C8' C 0.8109(3) 0.8087(3) 0.6401(4) 0.1249(19) Uani 1 1 d D U . . .
H8'C H 0.8035 0.8246 0.6707 0.150 Uiso 0.242(9) 1 calc R U P A 2
H8'D H 0.8368 0.7999 0.6521 0.150 Uiso 0.242(9) 1 calc R U P A 2
H8'A H 0.7896 0.8166 0.6639 0.150 Uiso 0.758(9) 1 calc R U P A 1
H8'B H 0.8372 0.8063 0.6616 0.150 Uiso 0.758(9) 1 calc R U P A 1
C4' C 0.8092(3) 0.8291(3) 0.5459(4) 0.1258(18) Uani 1 1 d . U . . .
H4' H 0.8219 0.8587 0.5208 0.151 Uiso 1 1 calc R U . . .
C5' C 0.8356(4) 0.8490(3) 0.5991(4) 0.137(2) Uani 1 1 d . U . . .
H5'A H 0.8724 0.8592 0.5961 0.164 Uiso 1 1 calc R U . . .
H5'B H 0.8335 0.8796 0.6095 0.164 Uiso 1 1 calc R U . . .
C6' C 0.8266(4) 0.7943(3) 0.5273(4) 0.135(2) Uani 1 1 d . U . . .
H6'A H 0.8646 0.8121 0.5263 0.162 Uiso 1 1 calc R U . . .
H6'B H 0.8132 0.7816 0.4913 0.162 Uiso 1 1 calc R U . . .
C1' C 0.7228(3) 0.7854(3) 0.5019(3) 0.126(2) Uani 1 1 d . U . . .
H1'A H 0.7324 0.7622 0.4846 0.189 Uiso 1 1 calc R U . . .
H1'B H 0.7298 0.8138 0.4778 0.189 Uiso 1 1 calc R U . . .
H1'C H 0.6862 0.7666 0.5107 0.189 Uiso 1 1 calc R U . . .
C1'A C 0.6273(4) 0.7257(5) 0.6603(5) 0.1274(18) Uani 0.758(9) 1 d . . P A 1
H1'D H 0.6275 0.7585 0.6603 0.191 Uiso 0.758(9) 1 calc R U P A 1
H1'E H 0.6562 0.7292 0.6814 0.191 Uiso 0.758(9) 1 calc R U P A 1
H1'F H 0.5950 0.6989 0.6757 0.191 Uiso 0.758(9) 1 calc R U P A 1
C2' C 0.7383(4) 0.8456(4) 0.5751(4) 0.154(3) Uani 1 1 d . U . . .
H2'A H 0.7026 0.8267 0.5872 0.230 Uiso 1 1 calc R U . . .
H2'B H 0.7417 0.8700 0.5474 0.230 Uiso 1 1 calc R U . . .
H2'C H 0.7608 0.8644 0.6049 0.230 Uiso 1 1 calc R U . . .
C10' C 0.7491(4) 0.7099(4) 0.6443(5) 0.135(3) Uani 0.758(9) 1 d D U P A 1
H10A H 0.7270 0.7148 0.6694 0.203 Uiso 0.758(9) 1 calc R U P A 1
H10B H 0.7746 0.7052 0.6638 0.203 Uiso 0.758(9) 1 calc R U P A 1
H10C H 0.7281 0.6795 0.6225 0.203 Uiso 0.758(9) 1 calc R U P A 1
C45 C 0.6695(11) 0.3765(7) 0.7856(8) 0.1078(14) Uani 0.25 1 d D U P B -1
H45A H 0.6888 0.3785 0.7530 0.129 Uiso 0.25 1 calc R U P B -1
H45B H 0.6420 0.3839 0.7757 0.129 Uiso 0.25 1 calc R U P B -1
O5 O 0.7039(7) 0.4150(6) 0.8225(8) 0.1078(14) Uani 0.25 1 d D U P B -1
H5 H 0.7114 0.4009 0.8469 0.162 Uiso 0.25 1 calc R U P B -1
C42 C 0.6445(10) 0.3208(6) 0.8084(10) 0.1078(14) Uani 0.25 1 d D U P B -1
H42C H 0.6204 0.2964 0.7825 0.162 Uiso 0.25 1 calc R U P B -1
H42A H 0.6261 0.3187 0.8412 0.162 Uiso 0.25 1 calc R U P B -1
H42B H 0.6713 0.3123 0.8160 0.162 Uiso 0.25 1 calc R U P B -1
C1 C 0.7312(11) 0.7341(11) 0.6789(11) 0.101(5) Uani 0.242(9) 1 d D U P A 2
H1A H 0.7125 0.7518 0.6891 0.152 Uiso 0.242(9) 1 calc R U P A 2
H1B H 0.7551 0.7378 0.7073 0.152 Uiso 0.242(9) 1 calc R U P A 2
H1C H 0.7067 0.6976 0.6732 0.152 Uiso 0.242(9) 1 calc R U P A 2
C9' C 0.7762(3) 0.7565(3) 0.6092(4) 0.1056(17) Uani 0.758(9) 1 d D U P A 1
C2'A C 0.6268(6) 0.7569(6) 0.6285(7) 0.053(5) Uani 0.242(9) 1 d . . P A 2
H2'D H 0.6497 0.7881 0.6087 0.079 Uiso 0.242(9) 1 calc R U P A 2
H2'E H 0.6364 0.7621 0.6661 0.079 Uiso 0.242(9) 1 calc R U P A 2
H2'F H 0.5913 0.7492 0.6246 0.079 Uiso 0.242(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C40 1.338(5) . ?
N001 C40 1.340(5) 3_565 ?
N002 C46 1.347(5) . ?
N002 C46 1.339(5) 2_665 ?
N003 C33 1.266(5) . ?
N003 C30 1.409(5) . ?
N004 C8 1.265(6) . ?
N004 C9 1.421(5) . ?
C46 N002 1.339(5) 3_565 ?
C46 C44 1.469(5) . ?
C40 N001 1.340(5) 2_665 ?
C40 C37 1.466(5) . ?
C37 C38 1.401(5) . ?
C37 C36 1.408(5) . ?
C34 C33 1.463(6) . ?
C34 C39 1.393(6) . ?
C34 C35 1.392(6) . ?
C44 C3 1.404(6) . ?
C44 C7 1.394(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(6) . ?
C4 C3 1.373(6) . ?
C5 C6 1.381(6) . ?
C5 C8 1.490(6) . ?
C22 C23 1.376(6) . ?
C22 C24 1.521(7) . ?
C22 C21 1.401(6) . ?
C33 H33 0.9500 . ?
C23 H23 0.9500 . ?
C23 C18 1.382(6) . ?
C3 H3 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.369(6) . ?
C39 H39 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.373(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(6) . ?
C30 C29 1.388(6) . ?
C30 C31 1.371(6) . ?
C6 H6 0.9500 . ?
C35 H35 0.9500 . ?
C8 H8 0.9500 . ?
C27 C24 1.541(6) . ?
C27 C32 1.386(6) . ?
C27 C28 1.382(6) . ?
C24 C26 1.532(6) . ?
C24 C25 1.529(7) . ?
C9 C14 1.370(7) . ?
C9 C10 1.391(7) . ?
O1' C3' 1.421(8) . ?
O1' C9'A 1.39(3) . ?
O1' C9' 1.485(10) . ?
C18 C15 1.552(8) . ?
C18 C19 1.400(7) . ?
C12 C13 1.387(7) . ?
C12 C15 1.544(6) . ?
C12 C11 1.368(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.378(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.375(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.383(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(6) . ?
C31 H31 0.9500 . ?
C14 H14 0.9500 . ?
C15 C17 1.532(8) . ?
C15 C16 1.525(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(6) . ?
C28 H28 0.9500 . ?
C11 H11 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.375(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C19 H19 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O1 H1AA 0.8400 . ?
O1 H1BB 0.8400 . ?
O1 C1'A 1.427(11) . ?
O1 C2'A 1.523(18) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C3' C4' 1.452(11) . ?
C3' C1' 1.516(10) . ?
C3' C2' 1.575(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C7' H7'C 0.9900 . ?
C7' H7'D 0.9900 . ?
C7' C9'A 2.16(3) . ?
C7' C6' 1.472(11) . ?
C7' C9' 1.489(13) . ?
C9'A C8' 1.546(9) . ?
C9'A C1 1.527(9) . ?
C8' H8'C 0.9900 . ?
C8' H8'D 0.9900 . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C8' C5' 1.479(12) . ?
C8' C9' 1.588(12) . ?
C4' H4' 1.0000 . ?
C4' C5' 1.522(13) . ?
C4' C6' 1.462(11) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C1'A H1'D 0.9800 . ?
C1'A H1'E 0.9800 . ?
C1'A H1'F 0.9800 . ?
C2' H2'A 0.9800 . ?
C2' H2'B 0.9800 . ?
C2' H2'C 0.9800 . ?
C10' H10A 0.9800 . ?
C10' H10B 0.9800 . ?
C10' H10C 0.9800 . ?
C10' C9' 1.507(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 O5 1.443(10) . ?
C45 C42 1.564(10) . ?
O5 H5 0.8523 . ?
C42 H42C 0.9943 . ?
C42 H42A 0.9963 . ?
C42 H42B 0.9961 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2'A H2'D 0.9812 . ?
C2'A H2'E 0.9812 . ?
C2'A H2'F 0.9812 . ?

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
C40 N001 C40 115.4(3) . 3_565 ?
C46 N002 C46 115.4(3) 2_665 . ?
C33 N003 C30 118.1(4) . . ?
C8 N004 C9 118.4(4) . . ?
N002 C46 N002 124.6(3) 3_565 . ?
N002 C46 C44 118.0(3) 3_565 . ?
N002 C46 C44 117.4(3) . . ?
N001 C40 N001 124.6(3) . 2_665 ?
N001 C40 C37 117.6(3) . . ?
N001 C40 C37 117.9(3) 2_665 . ?
C38 C37 C40 120.4(3) . . ?
C38 C37 C36 118.7(3) . . ?
C36 C37 C40 120.8(3) . . ?
C39 C34 C33 119.4(4) . . ?
C39 C34 C35 119.0(4) . . ?
C35 C34 C33 121.6(4) . . ?
C3 C44 C46 121.0(3) . . ?
C7 C44 C46 120.6(4) . . ?
C7 C44 C3 118.4(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(4) . . ?
C4 C5 C8 121.8(4) . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 C8 119.1(4) . . ?
C23 C22 C24 119.0(4) . . ?
C23 C22 C21 117.6(4) . . ?
C21 C22 C24 123.5(4) . . ?
N003 C33 C34 122.5(4) . . ?
N003 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C22 C23 H23 118.2 . . ?
C22 C23 C18 123.7(4) . . ?
C18 C23 H23 118.2 . . ?
C44 C3 H3 119.9 . . ?
C4 C3 C44 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 H39 119.3 . . ?
C38 C39 C34 121.3(4) . . ?
C38 C39 H39 119.3 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C44 C7 H7 119.6 . . ?
C6 C7 C44 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
C29 C30 N003 122.6(4) . . ?
C31 C30 N003 119.1(4) . . ?
C31 C30 C29 118.2(4) . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
N004 C8 C5 122.0(4) . . ?
N004 C8 H8 119.0 . . ?
C5 C8 H8 119.0 . . ?
C32 C27 C24 123.8(4) . . ?
C28 C27 C24 119.4(4) . . ?
C28 C27 C32 116.8(4) . . ?
C22 C24 C27 107.9(4) . . ?
C22 C24 C26 108.0(4) . . ?
C22 C24 C25 113.2(4) . . ?
C26 C24 C27 112.4(4) . . ?
C25 C24 C27 108.0(4) . . ?
C25 C24 C26 107.4(4) . . ?
C14 C9 N004 119.0(4) . . ?
C14 C9 C10 118.5(4) . . ?
C10 C9 N004 122.4(4) . . ?
C3' O1' C9' 112.1(5) . . ?
C9'A O1' C3' 124.7(8) . . ?
C23 C18 C15 118.6(4) . . ?
C23 C18 C19 117.5(5) . . ?
C19 C18 C15 123.9(5) . . ?
C13 C12 C15 123.4(4) . . ?
C11 C12 C13 116.9(4) . . ?
C11 C12 C15 119.6(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 H21 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.2(4) . . ?
C31 C32 H32 119.4 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C30 C31 C32 121.2(4) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C9 C14 C13 121.1(4) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C12 C15 C18 105.8(4) . . ?
C17 C15 C18 107.8(4) . . ?
C17 C15 C12 113.0(4) . . ?
C16 C15 C18 113.1(5) . . ?
C16 C15 C12 109.4(4) . . ?
C16 C15 C17 107.9(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.5(4) . . ?
C29 C28 H28 118.8 . . ?
C12 C11 C10 122.7(5) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 H20 119.4 . . ?
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 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1'A O1 H1AA 109.5 . . ?
C2'A O1 H1BB 109.5 . . ?
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 . . ?
O1' C3' C4' 109.8(7) . . ?
O1' C3' C1' 103.0(6) . . ?
O1' C3' C2' 109.3(7) . . ?
C4' C3' C1' 115.4(7) . . ?
C4' C3' C2' 113.2(7) . . ?
C1' C3' C2' 105.6(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H7'A C7' H7'B 107.7 . . ?
H7'C C7' H7'D 107.7 . . ?
C9'A C7' H7'C 108.8 . . ?
C9'A C7' H7'D 108.8 . . ?
C6' C7' H7'A 108.9 . . ?
C6' C7' H7'B 108.8 . . ?
C6' C7' H7'C 108.8 . . ?
C6' C7' H7'D 108.8 . . ?
C6' C7' C9'A 113.8(9) . . ?
C6' C7' C9' 113.6(7) . . ?
C9' C7' H7'A 108.8 . . ?
C9' C7' H7'B 108.8 . . ?
O1' C9'A C7' 82.4(14) . . ?
O1' C9'A C8' 111.3(16) . . ?
O1' C9'A C1 117.5(19) . . ?
C8' C9'A C7' 83.9(11) . . ?
C1 C9'A C7' 146(2) . . ?
C1 C9'A C8' 110.4(19) . . ?
C9'A C8' H8'C 107.1 . . ?
C9'A C8' H8'D 107.1 . . ?
H8'C C8' H8'D 106.8 . . ?
H8'A C8' H8'B 108.7 . . ?
C5' C8' C9'A 121.0(12) . . ?
C5' C8' H8'C 107.1 . . ?
C5' C8' H8'D 107.1 . . ?
C5' C8' H8'A 110.5 . . ?
C5' C8' H8'B 110.5 . . ?
C5' C8' C9' 106.1(7) . . ?
C9' C8' H8'A 110.5 . . ?
C9' C8' H8'B 110.5 . . ?
C3' C4' H4' 108.6 . . ?
C3' C4' C5' 109.8(8) . . ?
C3' C4' C6' 115.9(8) . . ?
C5' C4' H4' 108.6 . . ?
C6' C4' H4' 108.6 . . ?
C6' C4' C5' 105.1(7) . . ?
C8' C5' C4' 110.2(8) . . ?
C8' C5' H5'A 109.6 . . ?
C8' C5' H5'B 109.6 . . ?
C4' C5' H5'A 109.6 . . ?
C4' C5' H5'B 109.6 . . ?
H5'A C5' H5'B 108.1 . . ?
C7' C6' H6'A 110.5 . . ?
C7' C6' H6'B 110.5 . . ?
C4' C6' C7' 106.2(8) . . ?
C4' C6' H6'A 110.5 . . ?
C4' C6' H6'B 110.5 . . ?
H6'A C6' H6'B 108.7 . . ?
C3' C1' H1'A 109.5 . . ?
C3' C1' H1'B 109.5 . . ?
C3' C1' H1'C 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
O1 C1'A H1'D 109.5 . . ?
O1 C1'A H1'E 109.4 . . ?
O1 C1'A H1'F 109.5 . . ?
H1'D C1'A H1'E 109.5 . . ?
H1'D C1'A H1'F 109.5 . . ?
H1'E C1'A H1'F 109.5 . . ?
C3' C2' H2'A 109.4 . . ?
C3' C2' H2'B 109.5 . . ?
C3' C2' H2'C 109.4 . . ?
H2'A C2' H2'B 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
H10A C10' H10B 109.5 . . ?
H10A C10' H10C 109.5 . . ?
H10B C10' H10C 109.5 . . ?
C9' C10' H10A 109.4 . . ?
C9' C10' H10B 109.5 . . ?
C9' C10' H10C 109.6 . . ?
H45A C45 H45B 107.7 . . ?
O5 C45 H45A 108.5 . . ?
O5 C45 H45B 109.2 . . ?
O5 C45 C42 112.9(10) . . ?
C42 C45 H45A 108.9 . . ?
C42 C45 H45B 109.6 . . ?
C45 O5 H5 110.9 . . ?
C45 C42 H42C 110.1 . . ?
C45 C42 H42A 111.4 . . ?
C45 C42 H42B 111.3 . . ?
H42C C42 H42A 107.8 . . ?
H42C C42 H42B 108.1 . . ?
H42A C42 H42B 107.9 . . ?
C9'A C1 H1A 109.4 . . ?
C9'A C1 H1B 109.5 . . ?
C9'A C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1' C9' C7' 108.1(7) . . ?
O1' C9' C8' 104.4(7) . . ?
O1' C9' C10' 105.0(7) . . ?
C7' C9' C8' 109.6(7) . . ?
C7' C9' C10' 114.6(9) . . ?
C10' C9' C8' 114.4(9) . . ?
O1 C2'A H2'D 109.6 . . ?
O1 C2'A H2'E 109.6 . . ?
O1 C2'A H2'F 109.6 . . ?
H2'D C2'A H2'E 109.4 . . ?
H2'D C2'A H2'F 109.4 . . ?
H2'E C2'A H2'F 109.4 . . ?

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
N001 C40 C37 C38 166.9(4) . . . . ?
N001 C40 C37 C38 -13.6(6) 2_665 . . . ?
N001 C40 C37 C36 -14.6(6) . . . . ?
N001 C40 C37 C36 164.9(4) 2_665 . . . ?
N002 C46 C44 C3 164.0(4) . . . . ?
N002 C46 C44 C3 -14.5(6) 3_565 . . . ?
N002 C46 C44 C7 -13.6(6) . . . . ?
N002 C46 C44 C7 167.8(4) 3_565 . . . ?
N003 C30 C29 C28 -177.5(5) . . . . ?
N003 C30 C31 C32 176.7(4) . . . . ?
N004 C9 C14 C13 -178.1(4) . . . . ?
N004 C9 C10 C11 178.0(4) . . . . ?
C46 N002 C46 N002 1.4(8) 2_665 . . 3_565 ?
C46 N002 C46 C44 -177.1(2) 2_665 . . . ?
C46 C44 C3 C4 -176.3(4) . . . . ?
C46 C44 C7 C6 178.4(4) . . . . ?
C40 N001 C40 N001 -0.8(8) 3_565 . . 2_665 ?
C40 N001 C40 C37 178.6(2) 3_565 . . . ?
C40 C37 C38 C39 179.3(4) . . . . ?
C40 C37 C36 C35 -179.0(4) . . . . ?
C37 C38 C39 C34 -0.4(7) . . . . ?
C37 C36 C35 C34 -0.2(7) . . . . ?
C44 C7 C6 C5 -2.1(7) . . . . ?
C4 C5 C6 C7 1.5(6) . . . . ?
C4 C5 C8 N004 -1.7(7) . . . . ?
C5 C4 C3 C44 -2.0(6) . . . . ?
C22 C23 C18 C15 177.6(4) . . . . ?
C22 C23 C18 C19 -0.3(6) . . . . ?
C22 C21 C20 C19 -0.6(7) . . . . ?
C33 N003 C30 C29 39.1(7) . . . . ?
C33 N003 C30 C31 -142.5(5) . . . . ?
C33 C34 C39 C38 -179.0(4) . . . . ?
C33 C34 C35 C36 179.3(4) . . . . ?
C23 C22 C24 C27 50.7(5) . . . . ?
C23 C22 C24 C26 -71.1(5) . . . . ?
C23 C22 C24 C25 170.2(4) . . . . ?
C23 C22 C21 C20 -0.1(6) . . . . ?
C23 C18 C15 C12 -54.4(5) . . . . ?
C23 C18 C15 C17 66.7(5) . . . . ?
C23 C18 C15 C16 -174.1(4) . . . . ?
C23 C18 C19 C20 -0.5(6) . . . . ?
C3 C44 C7 C6 0.7(6) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C3 C4 C5 C8 -179.0(4) . . . . ?
C38 C37 C36 C35 -0.5(6) . . . . ?
C39 C34 C33 N003 -177.9(4) . . . . ?
C39 C34 C35 C36 0.7(6) . . . . ?
C36 C37 C38 C39 0.8(6) . . . . ?
C7 C44 C3 C4 1.4(6) . . . . ?
C30 N003 C33 C34 -179.2(4) . . . . ?
C30 C29 C28 C27 -0.9(8) . . . . ?
C6 C5 C8 N004 178.7(4) . . . . ?
C35 C34 C33 N003 3.5(7) . . . . ?
C35 C34 C39 C38 -0.4(7) . . . . ?
C8 N004 C9 C14 -144.1(5) . . . . ?
C8 N004 C9 C10 39.1(6) . . . . ?
C8 C5 C6 C7 -178.9(4) . . . . ?
C27 C32 C31 C30 2.5(8) . . . . ?
C24 C22 C23 C18 -178.9(4) . . . . ?
C24 C22 C21 C20 179.3(4) . . . . ?
C24 C27 C32 C31 179.2(4) . . . . ?
C24 C27 C28 C29 179.9(5) . . . . ?
C9 N004 C8 C5 -174.7(4) . . . . ?
C9 C10 C11 C12 -1.1(8) . . . . ?
O1' C3' C4' C5' -64.3(9) . . . . ?
O1' C3' C4' C6' 54.6(10) . . . . ?
O1' C9'A C8' C5' -23(3) . . . . ?
C12 C13 C14 C9 1.0(8) . . . . ?
C21 C22 C23 C18 0.6(6) . . . . ?
C21 C22 C24 C27 -128.8(4) . . . . ?
C21 C22 C24 C26 109.5(5) . . . . ?
C21 C22 C24 C25 -9.2(6) . . . . ?
C21 C20 C19 C18 1.0(7) . . . . ?
C29 C30 C31 C32 -4.9(7) . . . . ?
C32 C27 C24 C22 -120.5(5) . . . . ?
C32 C27 C24 C26 -1.5(6) . . . . ?
C32 C27 C24 C25 116.7(5) . . . . ?
C32 C27 C28 C29 -1.5(7) . . . . ?
C13 C12 C15 C18 112.7(5) . . . . ?
C13 C12 C15 C17 -5.1(7) . . . . ?
C13 C12 C15 C16 -125.2(6) . . . . ?
C13 C12 C11 C10 0.8(8) . . . . ?
C31 C30 C29 C28 4.1(7) . . . . ?
C14 C9 C10 C11 1.2(7) . . . . ?
C15 C18 C19 C20 -178.2(4) . . . . ?
C15 C12 C13 C14 -177.9(4) . . . . ?
C15 C12 C11 C10 178.1(5) . . . . ?
C10 C9 C14 C13 -1.1(7) . . . . ?
C28 C27 C24 C22 57.9(5) . . . . ?
C28 C27 C24 C26 176.9(4) . . . . ?
C28 C27 C24 C25 -64.8(6) . . . . ?
C28 C27 C32 C31 0.7(7) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C11 C12 C15 C18 -64.4(6) . . . . ?
C11 C12 C15 C17 177.9(5) . . . . ?
C11 C12 C15 C16 57.7(7) . . . . ?
C19 C18 C15 C12 123.2(4) . . . . ?
C19 C18 C15 C17 -115.6(5) . . . . ?
C19 C18 C15 C16 3.6(6) . . . . ?
C3' O1' C9'A C7' -70.8(13) . . . . ?
C3' O1' C9'A C8' 10(3) . . . . ?
C3' O1' C9'A C1 138.1(15) . . . . ?
C3' O1' C9' C7' -58.9(8) . . . . ?
C3' O1' C9' C8' 57.7(9) . . . . ?
C3' O1' C9' C10' 178.4(8) . . . . ?
C3' C4' C5' C8' 50.6(10) . . . . ?
C3' C4' C6' C7' -56.9(11) . . . . ?
C7' C9'A C8' C5' 56.6(15) . . . . ?
C9'A O1' C3' C4' 33.4(18) . . . . ?
C9'A O1' C3' C1' 156.8(16) . . . . ?
C9'A O1' C3' C2' -91.3(17) . . . . ?
C9'A C7' C6' C4' 0.9(11) . . . . ?
C9'A C8' C5' C4' -7.1(18) . . . . ?
C5' C8' C9' O1' -68.2(9) . . . . ?
C5' C8' C9' C7' 47.4(9) . . . . ?
C5' C8' C9' C10' 177.6(8) . . . . ?
C5' C4' C6' C7' 64.6(9) . . . . ?
C6' C7' C9' O1' 55.3(9) . . . . ?
C6' C7' C9' C8' -57.8(9) . . . . ?
C6' C7' C9' C10' 172.0(8) . . . . ?
C6' C4' C5' C8' -74.8(9) . . . . ?
C1' C3' C4' C5' 179.9(7) . . . . ?
C1' C3' C4' C6' -61.2(11) . . . . ?
C2' C3' C4' C5' 58.0(10) . . . . ?
C2' C3' C4' C6' 177.0(8) . . . . ?
C1 C9'A C8' C5' -155.0(16) . . . . ?
C9' O1' C3' C4' 6.7(9) . . . . ?
C9' O1' C3' C1' 130.1(7) . . . . ?
C9' O1' C3' C2' -118.0(8) . . . . ?
C9' C7' C6' C4' -0.5(10) . . . . ?
C9' C8' C5' C4' 14.3(10) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.310
_oxdiff_exptl_absorpt_empirical_full_min 0.577
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FPOC-3
_database_code_depnum_ccdc_archive 'CCDC 2223958'
loop_
_audit_author_name
_audit_author_address
FPOC-c
;JINAN University
China
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126.564 H109.128 N12, C7 H8'
_chemical_formula_sum            'C133.57 H117.14 N12'
_chemical_formula_weight         1890.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4387(2)
_cell_length_b                   35.0213(4)
_cell_length_c                   15.9946(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.6970(10)
_cell_angle_gamma                90
_cell_volume                     10293.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19088
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.0720
_cell_measurement_theta_min      3.7620
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4010
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            56454
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         2.523
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  31.00   0.50    1.00    --    0.00 -82.00 -60.00  110
  2  ω     -8.00  26.00   0.50    1.00    --    0.00 -77.00  60.00   68
  3  ω      1.00  27.00   0.50    1.00    --    0.00  38.00   0.00   52
  4  ω    -10.00  31.00   0.50    1.00    --    0.00 -82.00 150.00   82
  5  ω     49.00  75.00   0.50    1.00    --    0.00  38.00   0.00   52
  6  ω     23.00 125.00   0.50    2.50    --   95.80 -77.00-120.00  204
  7  ω     12.00 115.00   0.50    2.50    --   95.80 -61.00  90.00  206
  8  ω    137.00 183.00   0.50    2.50    --   95.80  82.00-180.00   92
  9  ω    105.00 181.00   0.50    2.50    --   95.80  30.00   0.00  152
 10  ω    159.00 185.00   0.50    2.50    --   95.80  82.00 150.00   52
 11  ω    154.00 181.00   0.50    2.50    --   95.80  82.00 120.00   54
 12  ω     31.00 105.00   0.50    2.50    --   95.80 -61.00-120.00  148
 13  ω     88.00 120.00   0.50    2.50    --   95.80  82.00-180.00   64
 14  ω      8.00 110.00   0.50    2.50    --   95.80 -77.00  90.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0664450000
_diffrn_orient_matrix_UB_12      0.0220255000
_diffrn_orient_matrix_UB_13      0.0273496000
_diffrn_orient_matrix_UB_21      -0.0475715000
_diffrn_orient_matrix_UB_22      -0.0358136000
_diffrn_orient_matrix_UB_23      -0.0162191000
_diffrn_orient_matrix_UB_31      0.0187044000
_diffrn_orient_matrix_UB_32      -0.0129384000
_diffrn_orient_matrix_UB_33      0.0912567000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13856
_reflns_number_total             18142
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1487
_refine_ls_number_reflns         18142
_refine_ls_number_restraints     656
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1777P)²+7.4323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2677
_refine_ls_wR_factor_ref         0.2871
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9'-C8'
 1.47 with sigma of 0.01
 C7'A-C1'A
 2.54 with sigma of 0.01
 C1'A-C3'A
 2.54 with sigma of 0.01
 C64-C67 \\sim C64-C5A
 with sigma of 0.02
 C69-N1A \\sim C6A-N1A
 with sigma of 0.04
 C72-C68 \\sim C4A-C7A
 with sigma of 0.04
 C67-C72 \\sim C5A-C4A
 with sigma of 0.02
 C67-C68 \\sim C5A-C7A
 with sigma of 0.02
 C72-C71 \\sim C4A-C3A
 with sigma of 0.02
 N11-C70 \\sim N11-C2A
 with sigma of 0.02
 C69-C68 \\sim C6A-C7A
 with sigma of 0.02
 N11-C71 \\sim N11-C3A
 with sigma of 0.04
 C69-C70 \\sim C6A-C2A
 with sigma of 0.02
 C71-N1A \\sim C3A-N1A
 with sigma of 0.04
 C71-C70 \\sim C3A-C2A
 with sigma of 0.02
 C72-C70 \\sim C4A-C2A
 with sigma of 0.04
 N11-C69 \\sim N11-C6A
 with sigma of 0.04
 C69-C71 \\sim C6A-C3A
 with sigma of 0.04
 C70-N1A \\sim C2A-N1A
 with sigma of 0.02
 C68-C70 \\sim C7A-C2A
 with sigma of 0.04
 C64-C72 \\sim C64-C4A
 with sigma of 0.04
 C64-C68 \\sim C64-C7A
 with sigma of 0.04
 C67-C69 \\sim C5A-C6A
 with sigma of 0.04
 C67-C71 \\sim C5A-C3A
 with sigma of 0.04
 C31-N2A \\sim C12A-N2A
 with sigma of 0.04
 C28-C29 \\sim C10A-C9A
 with sigma of 0.02
 C29-N2A \\sim C9A-N2A
 with sigma of 0.04
 N4-C30 \\sim N4-C13A
 with sigma of 0.02
 C32-C31 \\sim C11A-C12A
 with sigma of 0.02
 C122-C28 \\sim C122-C10A
 with sigma of 0.02
 C29-C31 \\sim C9A-C12A
 with sigma of 0.04
 C122-C29 \\sim C122-C9A
 with sigma of 0.04
 C122-C31 \\sim C122-C12A
 with sigma of 0.04
 N4-C29 \\sim N4-C9A
 with sigma of 0.04
 N4-C31 \\sim N4-C12A
 with sigma of 0.04
 C122-C32 \\sim C122-C11A
 with sigma of 0.02
 C30-C28 \\sim C13A-C10A
 with sigma of 0.04
 C30-C29 \\sim C13A-C9A
 with sigma of 0.02
 C30-C32 \\sim C13A-C11A
 with sigma of 0.04
 C30-C31 \\sim C13A-C12A
 with sigma of 0.02
 C30-N2A \\sim C13A-N2A
 with sigma of 0.02
 C9'-C10' \\sim C2'A-C3'A
 with sigma of 0.02
 C13'-C14' \\sim C6'A-C7'A
 with sigma of 0.02
 C10'-C11' \\sim C3'A-C4'A
 with sigma of 0.02
 C14'-C9' \\sim C7'A-C2'A
 with sigma of 0.02
 C10'-C12' \\sim C3'A-C5'A
 with sigma of 0.04
 C11'-C12' \\sim C4'A-C5'A
 with sigma of 0.02
 C8'-C14' \\sim C1'A-C7'A
 with sigma of 0.04
 C9'-C11' \\sim C2'A-C4'A
 with sigma of 0.04
 C13'-C9' \\sim C6'A-C2'A
 with sigma of 0.04
 C13'-C11' \\sim C6'A-C4'A
 with sigma of 0.04
 C8'-C9' \\sim C1'A-C2'A
 with sigma of 0.02
 C14'-C10' \\sim C7'A-C3'A
 with sigma of 0.04
 C13'-C12' \\sim C6'A-C5'A
 with sigma of 0.02
 C14'-C12' \\sim C7'A-C5'A
 with sigma of 0.04
 C8'-C10' \\sim C1'A-C3'A
 with sigma of 0.04
 C7'-C6' \\sim C12-C13
 with sigma of 0.02
 C3'-C5' \\sim C10-C8
 with sigma of 0.04
 C3'-C4' \\sim C10-C9
 with sigma of 0.02
 C2'-C3' \\sim C11-C10
 with sigma of 0.02
 C2'-C6' \\sim C11-C13
 with sigma of 0.04
 C2'-C4' \\sim C11-C9
 with sigma of 0.04
 C6'-C5' \\sim C13-C8
 with sigma of 0.02
 C7'-C1' \\sim C12-C14
 with sigma of 0.04
 C7'-C3' \\sim C12-C10
 with sigma of 0.04
 C6'-C4' \\sim C13-C9
 with sigma of 0.04
 C7'-C5' \\sim C12-C8
 with sigma of 0.04
 C5'-C4' \\sim C8-C9
 with sigma of 0.02
 C1'-C3' \\sim C14-C10
 with sigma of 0.04
 C2'-C7' \\sim C11-C12
 with sigma of 0.02
 C2'-C1' \\sim C11-C14
 with sigma of 0.02
3. Rigid bond restraints
 C127, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4'A, C3'A, C2'A, C7'A, C6'A, C5'A, C1'A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13', C8', C9', C14', C10', C11', C12'
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C127 \\sim C18: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C4'A \\sim C3'A \\sim C2'A \\sim C1'A \\sim C7'A \\sim C6'A \\sim C5'A: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C9' \\sim C8' \\sim C14' \\sim C10' \\sim C13' \\sim C11' \\sim C12': within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
Uanis(C4'A) \\sim Ueq, Uanis(C3'A) \\sim Ueq, Uanis(C2'A) \\sim Ueq,
Uanis(C7'A) \\sim Ueq, Uanis(C6'A) \\sim Ueq, Uanis(C5'A) \\sim Ueq,
Uanis(C1'A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C4'A) \\sim Ueq, Uanis(C3'A) \\sim Ueq, Uanis(C2'A) \\sim Ueq,
Uanis(C1'A) \\sim Ueq, Uanis(C7'A) \\sim Ueq, Uanis(C6'A) \\sim Ueq,
Uanis(C5'A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C9') = Uanis(C8')
Uanis(C4'A) = Uanis(C5'A) = Uanis(C6'A) = Uanis(C7'A) = Uanis(C2'A) =
Uanis(C3'A) = Uanis(C1'A)
Uanis(C12) = Uanis(C11) = Uanis(C10) = Uanis(C9) = Uanis(C8) = Uanis(C13) =
Uanis(C1')
5. Rigid body (RIGU) restrains
 C1A, N1A, C2A, C3A, C4A, C5A, C7A, C6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C73, N11, C70, C69, C68, C67, C72, C71, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C3', C2', C1', C7', C6'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N4, C30, C29, C28, C122, C32, C31, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N1A, N2A, C1A, C2A, C3A, C6A, C7A, C5A, C4A, C30, C122
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C33, N4, C30, C29, C28, C32, C31, C122
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N2A, C13A, C12A, C11A, C122, C10A, C9A, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2', C7', C6', C3', C1'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C127
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C15, C17, C16, C127
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C4', C5', C6', C7', C2', C3', C1'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C8', C9', C14', C10', C13', C11', C12'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C14', C13', C9', C8', C10', C11', C12'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C3'A, C4'A, C5'A, C6'A, C7'A, C1'A, C2'A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C8, C12, C14, C9, C13, C10, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C10, C8, H8, C9, C13, H9, C12, H13, H10, C11, H12, C14, H14A, H14B, H14C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C127, C128, C129, C123, N12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
6. Others
 Sof(H33A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(N2A)=1-FVAR(1)
 Sof(H33)=Sof(N4)=Sof(C73)=Sof(H73)=Sof(N11)=FVAR(1)
 Sof(C2A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C5A)=Sof(C4A)=Sof(H4A)=
 Sof(C3A)=Sof(H3A)=1-FVAR(2)
 Sof(C67)=Sof(C72)=Sof(H72)=Sof(C69)=Sof(H69)=Sof(C68)=Sof(H68)=Sof(C71)=
 Sof(H71)=Sof(C70)=FVAR(2)
 Sof(C13A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=
 Sof(H10G)=1-FVAR(3)
 Sof(C30)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C32)=Sof(H32)=Sof(C31)=
 Sof(H31)=FVAR(3)
 Sof(C15)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=FVAR(4)
 Sof(C6'A)=Sof(H6'A)=Sof(C7'A)=Sof(H7'A)=Sof(C2'A)=Sof(C3'A)=Sof(H3'A)=
 Sof(C4'A)=Sof(H4'A)=Sof(C5'A)=Sof(H5'A)=Sof(C1'A)=Sof(H1'D)=Sof(H1'E)=
 Sof(H1'F)=1-FVAR(5)
 Sof(C8')=Sof(H8'A)=Sof(H8'B)=Sof(H8'C)=Sof(C13')=Sof(H13')=Sof(C14')=
 Sof(H14')=Sof(C9')=Sof(C10')=Sof(H10')=Sof(C11')=Sof(H11')=Sof(C12')=Sof(H12')=
 FVAR(5)
 Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(C12)=Sof(H12)=
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=1-FVAR(6)
 Sof(C2')=Sof(C7')=Sof(H7')=Sof(C1')=Sof(H1'A)=Sof(H1'B)=Sof(H1'C)=Sof(C3')=
 Sof(H3')=Sof(C6')=Sof(H6')=Sof(C5')=Sof(H5')=Sof(C4')=Sof(H4')=FVAR(6)
7.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C103(H103), C6(H6), C47(H47), C118(H118), C36(H36), C119(H119),
 C48(H48), C44(H44), C3(H3), C51(H51), C63(H63), C50(H50), C43(H43), C46(H46),
 C54(H54), C101(H101), C94(H94), C35(H35), C83(H83), C87(H87), C4(H4),
 C121(H121), C53(H53), C76(H76), C38(H38), C93(H93), C84(H84), C86(H86),
 C33(H33), C33(H33A), C88(H88), C99(H99), C113(H113), C100(H100), C59(H59),
 C115(H115), C78(H78), C39(H39), C116(H116), C61(H61), C75(H75), C79(H79),
 C91(H91), C19(H19), C90(H90), C60(H60), C111(H111), C112(H112), C129(H129),
 C128(H128), C73(H73), C21(H21), C109(H109), C72(H72), C7'(H7'), C124(H124),
 C108(H108), C126(H126), C23(H23), C28(H28), C29(H29), C22(H22), C32(H32),
 C31(H31), C3'(H3'), C69(H69), C68(H68), C6'(H6'), C71(H71), C1A(H1A), C6A(H6A),
  C7A(H7A), C4A(H4A), C3A(H3A), C12A(H12A), C11A(H11A), C9A(H9A), C10A(H10G),
 C5'(H5'), C4'(H4'), C13'(H13'), C14'(H14'), C10'(H10'), C11'(H11'), C12'(H12'),
  C6'A(H6'A), C7'A(H7'A), C3'A(H3'A), C4'A(H4'A), C5'A(H5'A), C8(H8), C9(H9),
 C10(H10), C12(H12), C13(H13)
7.b Fitted hexagon refined as free rotating group:
 C13'(C14',C9',C10',C11',C12'), C6'A(C7'A,C2'A,C3'A,C4'A,C5'A)
7.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C105(H10A,H10B,H10C), C97(H97A,H97B,H97C), C56(H56A,H56B,
 H56C), C106(H10D,H10E,H10F), C65(H65A,H65B,H65C), C96(H96A,H96B,H96C),
 C66(H66A,H66B,H66C), C25(H25A,H25B,H25C), C17(H17A,H17B,H17C), C26(H26A,H26B,
 H26C), C1'(H1'A,H1'B,H1'C), C16(H16A,H16B,H16C), C8'(H8'A,H8'B,H8'C),
 C1'A(H1'D,H1'E,H1'F), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.38417(12) 0.73575(6) 0.28060(14) 0.0368(5) Uani 1 1 d . . . . .
N1 N 0.38229(13) 0.80365(6) 0.27422(15) 0.0379(5) Uani 1 1 d . . . . .
N3 N 0.47536(13) 0.76892(6) 0.21355(15) 0.0381(5) Uani 1 1 d . . . . .
N10 N 0.44382(13) 0.77381(7) 0.49097(16) 0.0411(5) Uani 1 1 d . . . . .
N8 N 0.42334(13) 0.70712(7) 0.49980(15) 0.0398(5) Uani 1 1 d . . . . .
N9 N 0.52504(13) 0.73103(7) 0.43369(16) 0.0431(6) Uani 1 1 d . . . . .
N5 N 0.56939(13) 0.97283(7) 0.16935(16) 0.0434(6) Uani 1 1 d . . . . .
N6 N 0.54251(14) 0.56409(7) 0.14970(17) 0.0481(6) Uani 1 1 d . . . . .
N7 N 0.64805(16) 0.54692(8) 0.37032(18) 0.0530(7) Uani 1 1 d . . . . .
C41 C 0.44265(15) 0.80144(8) 0.23362(17) 0.0364(6) Uani 1 1 d . . . . .
C120 C 0.44420(15) 0.73686(8) 0.23948(17) 0.0364(6) Uani 1 1 d . . . . .
N12 N 0.12180(14) 0.81660(9) 0.6573(2) 0.0602(8) Uani 1 1 d . . . . .
C37 C 0.28586(15) 0.76977(8) 0.33716(17) 0.0371(6) Uani 1 1 d . . . . .
C1 C 0.40587(15) 0.74340(8) 0.51389(17) 0.0382(6) Uani 1 1 d . . . . .
C40 C 0.35445(15) 0.76987(7) 0.29513(17) 0.0350(6) Uani 1 1 d . . . . .
C42 C 0.47806(15) 0.83750(8) 0.20939(18) 0.0374(6) Uani 1 1 d . . . . .
C2 C 0.34006(15) 0.75202(8) 0.55759(17) 0.0375(6) Uani 1 1 d . . . . .
C80 C 0.50261(15) 0.76605(8) 0.45049(19) 0.0405(6) Uani 1 1 d . . . . .
C81 C 0.48369(15) 0.70248(8) 0.45980(18) 0.0400(6) Uani 1 1 d . . . . .
C117 C 0.47878(15) 0.70026(8) 0.21970(18) 0.0389(6) Uani 1 1 d . . . . .
C45 C 0.54992(16) 0.90492(8) 0.17169(19) 0.0413(6) Uani 1 1 d . . . . .
C7 C 0.29457(16) 0.72353(9) 0.58448(19) 0.0421(6) Uani 1 1 d . . . . .
H7 H 0.306330 0.697389 0.577286 0.050 Uiso 1 1 calc R U . . .
C102 C 0.73660(16) 0.41842(8) 0.06197(19) 0.0412(6) Uani 1 1 d . . . . .
C98 C 0.80312(16) 0.40940(8) 0.19914(19) 0.0422(7) Uani 1 1 d . . . . .
C5 C 0.21366(16) 0.77166(9) 0.63164(19) 0.0432(7) Uani 1 1 d . . . . .
C49 C 0.61663(16) 1.00418(8) 0.15640(18) 0.0405(6) Uani 1 1 d . . . . .
C103 C 0.73984(16) 0.41623(8) 0.14951(19) 0.0413(6) Uani 1 1 d . . . . .
H103 H 0.696088 0.419629 0.176132 0.050 Uiso 1 1 calc R U . . .
C52 C 0.71367(15) 1.06587(8) 0.14824(18) 0.0394(6) Uani 1 1 d . . . . .
C82 C 0.50780(16) 0.66293(9) 0.44347(19) 0.0436(7) Uani 1 1 d . . . . .
C6 C 0.23212(16) 0.73358(9) 0.62176(19) 0.0444(7) Uani 1 1 d . . . . .
H6 H 0.201494 0.714162 0.640837 0.053 Uiso 1 1 calc R U . . .
C114 C 0.54325(16) 0.63097(9) 0.1795(2) 0.0453(7) Uani 1 1 d . . . . .
C92 C 0.75601(17) 0.44426(9) 0.31775(19) 0.0457(7) Uani 1 1 d . . . . .
C47 C 0.53898(17) 0.83658(8) 0.1641(2) 0.0444(7) Uani 1 1 d . . . . .
H47 H 0.556421 0.812793 0.145365 0.053 Uiso 1 1 calc R U . . .
C118 C 0.44305(16) 0.66570(8) 0.2301(2) 0.0450(7) Uani 1 1 d . . . . .
H118 H 0.396500 0.665635 0.251532 0.054 Uiso 1 1 calc R U . . .
C107 C 0.63095(17) 0.46322(8) 0.05252(19) 0.0443(7) Uani 1 1 d . . . . .
C36 C 0.25264(16) 0.73545(8) 0.3566(2) 0.0450(7) Uani 1 1 d . . . . .
H36 H 0.275132 0.711955 0.344126 0.054 Uiso 1 1 calc R U . . .
C55 C 0.77069(16) 1.09778(8) 0.14473(19) 0.0433(7) Uani 1 1 d . . . . .
C119 C 0.47441(16) 0.63182(8) 0.2097(2) 0.0451(7) Uani 1 1 d . . . . .
H119 H 0.448883 0.608589 0.216204 0.054 Uiso 1 1 calc R U . . .
C48 C 0.59156(16) 0.93945(8) 0.15540(19) 0.0433(7) Uani 1 1 d . . . . .
H48 H 0.637503 0.936580 0.133235 0.052 Uiso 1 1 calc R U . . .
C58 C 0.84658(16) 1.08000(8) 0.1591(2) 0.0440(7) Uani 1 1 d . . . . .
C44 C 0.48794(17) 0.90611(8) 0.2159(2) 0.0465(7) Uani 1 1 d . . . . .
H44 H 0.469764 0.930016 0.232958 0.056 Uiso 1 1 calc R U . . .
C3 C 0.32225(17) 0.79023(9) 0.5703(2) 0.0459(7) Uani 1 1 d . . . . .
H3 H 0.353499 0.809815 0.553281 0.055 Uiso 1 1 calc R U . . .
C51 C 0.66151(16) 1.06539(8) 0.20511(19) 0.0422(6) Uani 1 1 d . . . . .
H51 H 0.658522 1.086269 0.242592 0.051 Uiso 1 1 calc R U . . .
C110 C 0.57564(17) 0.53095(8) 0.1186(2) 0.0461(7) Uani 1 1 d . . . . .
C63 C 0.86134(16) 1.05527(8) 0.2265(2) 0.0440(7) Uani 1 1 d . . . . .
H63 H 0.823604 1.049977 0.261833 0.053 Uiso 1 1 calc R U . . .
C50 C 0.61337(17) 1.03530(8) 0.2091(2) 0.0448(7) Uani 1 1 d . . . . .
H50 H 0.577569 1.036036 0.248501 0.054 Uiso 1 1 calc R U . . .
C104 C 0.66357(17) 0.42741(9) 0.0145(2) 0.0468(7) Uani 1 1 d . . . . .
C43 C 0.45272(17) 0.87289(9) 0.2351(2) 0.0463(7) Uani 1 1 d . . . . .
H43 H 0.410952 0.874057 0.266117 0.056 Uiso 1 1 calc R U . . .
C46 C 0.57443(17) 0.86971(9) 0.1459(2) 0.0467(7) Uani 1 1 d . . . . .
H46 H 0.616348 0.868485 0.115194 0.056 Uiso 1 1 calc R U . . .
C77 C 0.54544(15) 0.79914(9) 0.4245(2) 0.0436(7) Uani 1 1 d . . . . .
C54 C 0.66630(17) 1.00506(9) 0.0958(2) 0.0471(7) Uani 1 1 d . . . . .
H54 H 0.667634 0.984713 0.056688 0.056 Uiso 1 1 calc R U . . .
C34 C 0.15351(17) 0.76929(9) 0.41199(19) 0.0462(7) Uani 1 1 d . . . . .
C101 C 0.80093(18) 0.41275(9) 0.0245(2) 0.0496(8) Uani 1 1 d . . . . .
H101 H 0.801015 0.413783 -0.034816 0.060 Uiso 1 1 calc R U . . .
C94 C 0.65440(18) 0.47563(9) 0.3753(2) 0.0501(7) Uani 1 1 d . . . . .
H94 H 0.610849 0.473635 0.402880 0.060 Uiso 1 1 calc R U . . .
C35 C 0.18819(17) 0.73512(9) 0.3933(2) 0.0495(7) Uani 1 1 d . . . . .
H35 H 0.166700 0.711419 0.406351 0.059 Uiso 1 1 calc R U . . .
C83 C 0.57592(18) 0.65737(9) 0.4118(2) 0.0516(8) Uani 1 1 d . . . . .
H83 H 0.605771 0.678716 0.401671 0.062 Uiso 1 1 calc R U . . .
C89 C 0.67897(18) 0.51096(9) 0.3529(2) 0.0489(7) Uani 1 1 d . . . . .
C62 C 0.92882(16) 1.03789(9) 0.2446(2) 0.0488(7) Uani 1 1 d . . . . .
C87 C 0.46548(17) 0.63127(9) 0.4587(2) 0.0466(7) Uani 1 1 d . . . . .
H87 H 0.419871 0.634564 0.481410 0.056 Uiso 1 1 calc R U . . .
C4 C 0.26016(17) 0.79975(9) 0.6071(2) 0.0490(7) Uani 1 1 d . . . . .
H4 H 0.248967 0.825855 0.615722 0.059 Uiso 1 1 calc R U . . .
C95 C 0.80025(18) 0.40903(9) 0.2947(2) 0.0484(7) Uani 1 1 d . . . . .
C121 C 0.14432(17) 0.78269(10) 0.6649(2) 0.0513(8) Uani 1 1 d . . . . .
H121 H 0.116678 0.764244 0.692109 0.062 Uiso 1 1 calc R U . . .
C53 C 0.71383(18) 1.03540(9) 0.0921(2) 0.0478(7) Uani 1 1 d . . . . .
H53 H 0.747523 1.035498 0.050275 0.057 Uiso 1 1 calc R U . . .
C85 C 0.55668(17) 0.58922(9) 0.4098(2) 0.0476(7) Uani 1 1 d . . . . .
C76 C 0.59686(17) 0.79490(11) 0.3667(2) 0.0542(8) Uani 1 1 d . . . . .
H76 H 0.603375 0.770802 0.341050 0.065 Uiso 1 1 calc R U . . .
C38 C 0.25277(19) 0.80379(9) 0.3570(2) 0.0522(8) Uani 1 1 d . . . . .
H38 H 0.274867 0.827470 0.345158 0.063 Uiso 1 1 calc R U . . .
C93 C 0.69258(18) 0.44297(9) 0.3580(2) 0.0485(7) Uani 1 1 d . . . . .
H93 H 0.674600 0.418893 0.374216 0.058 Uiso 1 1 calc R U . . .
C57 C 0.76421(18) 1.12802(9) 0.2124(2) 0.0517(8) Uani 1 1 d . . . . .
H57A H 0.717303 1.141130 0.202854 0.078 Uiso 1 1 calc R U . . .
H57B H 0.803760 1.146596 0.210254 0.078 Uiso 1 1 calc R U . . .
H57C H 0.767388 1.115759 0.267695 0.078 Uiso 1 1 calc R U . . .
C84 C 0.59920(18) 0.62131(10) 0.3955(2) 0.0538(8) Uani 1 1 d . . . . .
H84 H 0.645303 0.617922 0.374067 0.065 Uiso 1 1 calc R U . . .
C64 C 0.94203(17) 1.01300(9) 0.3228(2) 0.0535(8) Uani 1 1 d D . . . .
C86 C 0.48947(18) 0.59488(9) 0.4410(2) 0.0501(7) Uani 1 1 d . . . . .
H86 H 0.459453 0.573506 0.450266 0.060 Uiso 1 1 calc R U . . .
C33 C 0.08303(19) 0.76939(10) 0.4490(2) 0.0547(8) Uani 1 1 d . . . . .
H33 H 0.056383 0.792620 0.448615 0.066 Uiso 0.591(9) 1 calc R U P A 1
H33A H 0.071165 0.791109 0.480806 0.066 Uiso 0.409(9) 1 calc R U P A 2
C88 C 0.58343(18) 0.55095(9) 0.3908(2) 0.0500(7) Uani 1 1 d . . . . .
H88 H 0.552571 0.529355 0.393832 0.060 Uiso 1 1 calc R U . . .
C99 C 0.86732(18) 0.40390(9) 0.1593(2) 0.0503(8) Uani 1 1 d . . . . .
H99 H 0.911938 0.399070 0.191600 0.060 Uiso 1 1 calc R U . . .
C113 C 0.57581(18) 0.59518(9) 0.1543(2) 0.0522(8) Uani 1 1 d . . . . .
H113 H 0.625011 0.595555 0.140764 0.063 Uiso 1 1 calc R U . . .
C100 C 0.86525(19) 0.40556(10) 0.0734(2) 0.0558(8) Uani 1 1 d . . . . .
H100 H 0.908837 0.401688 0.046696 0.067 Uiso 1 1 calc R U . . .
C59 C 0.90288(19) 1.08801(10) 0.1091(2) 0.0567(8) Uani 1 1 d . . . . .
H59 H 0.895023 1.105036 0.063017 0.068 Uiso 1 1 calc R U . . .
C115 C 0.58027(19) 0.66520(10) 0.1728(3) 0.0620(10) Uani 1 1 d . . . . .
H115 H 0.628314 0.665096 0.155456 0.074 Uiso 1 1 calc R U . . .
C105 C 0.6137(2) 0.39275(10) 0.0194(2) 0.0581(9) Uani 1 1 d . . . . .
H10A H 0.606715 0.387229 0.078277 0.087 Uiso 1 1 calc R U . . .
H10B H 0.635965 0.370613 -0.005898 0.087 Uiso 1 1 calc R U . . .
H10C H 0.566539 0.398191 -0.010979 0.087 Uiso 1 1 calc R U . . .
C78 C 0.53563(19) 0.83488(10) 0.4586(3) 0.0586(9) Uani 1 1 d . . . . .
H78 H 0.499404 0.838484 0.496818 0.070 Uiso 1 1 calc R U . . .
C97 C 0.7652(2) 0.37137(9) 0.3191(2) 0.0562(8) Uani 1 1 d . . . . .
H97A H 0.765384 0.369867 0.380258 0.084 Uiso 1 1 calc R U . . .
H97B H 0.792853 0.349901 0.298568 0.084 Uiso 1 1 calc R U . . .
H97C H 0.714949 0.370285 0.293935 0.084 Uiso 1 1 calc R U . . .
C39 C 0.1873(2) 0.80319(10) 0.3942(2) 0.0604(9) Uani 1 1 d . . . . .
H39 H 0.165164 0.826662 0.407685 0.073 Uiso 1 1 calc R U . . .
C67 C 0.8791(7) 0.9853(4) 0.3253(6) 0.049(2) Uani 0.555(12) 1 d D . P A 1
C20 C -0.23641(17) 0.76959(11) 0.6722(2) 0.0577(9) Uani 1 1 d . . . . .
C116 C 0.54805(18) 0.69927(9) 0.1912(2) 0.0539(8) Uani 1 1 d . . . . .
H116 H 0.573502 0.722499 0.184327 0.065 Uiso 1 1 calc R U . . .
C56 C 0.7586(2) 1.11775(10) 0.0593(2) 0.0594(9) Uani 1 1 d . . . . .
H56A H 0.765167 1.099301 0.014510 0.089 Uiso 1 1 calc R U . . .
H56B H 0.793819 1.138566 0.056401 0.089 Uiso 1 1 calc R U . . .
H56C H 0.709117 1.128126 0.052583 0.089 Uiso 1 1 calc R U . . .
C123 C 0.05496(19) 0.82798(12) 0.6871(3) 0.0720(11) Uani 1 1 d . . . . .
C74 C 0.6302(2) 0.86109(12) 0.3823(3) 0.0675(11) Uani 1 1 d . . . . .
C122 C -0.16033(18) 0.74755(11) 0.5576(3) 0.0617(8) Uani 1 1 d D . . . .
C61 C 0.98352(18) 1.04635(11) 0.1916(3) 0.0599(9) Uani 1 1 d . . . . .
H61 H 1.030013 1.034717 0.201113 0.072 Uiso 1 1 calc R U . . .
C75 C 0.6387(2) 0.82576(13) 0.3463(3) 0.0664(10) Uani 1 1 d . . . . .
H75 H 0.673906 0.822573 0.306773 0.080 Uiso 1 1 calc R U . . .
N4 N 0.0550(3) 0.7393(2) 0.4825(4) 0.0497(15) Uani 0.591(9) 1 d . . P A 1
C79 C 0.5780(2) 0.86535(11) 0.4376(3) 0.0700(11) Uani 1 1 d . . . . .
H79 H 0.570802 0.889665 0.461930 0.084 Uiso 1 1 calc R U . . .
C24 C -0.23628(19) 0.74780(12) 0.5908(3) 0.0658(10) Uani 1 1 d . . . . .
C91 C 0.7793(2) 0.48019(10) 0.2937(3) 0.0671(11) Uani 1 1 d . . . . .
H91 H 0.821813 0.482258 0.264211 0.081 Uiso 1 1 calc R U . . .
C19 C -0.20175(18) 0.80455(11) 0.6813(3) 0.0640(10) Uani 1 1 d . . . . .
H19 H -0.174829 0.812489 0.636205 0.077 Uiso 1 1 calc R U . . .
C90 C 0.7418(2) 0.51270(10) 0.3119(3) 0.0687(11) Uani 1 1 d . . . . .
H90 H 0.759506 0.536850 0.295776 0.082 Uiso 1 1 calc R U . . .
C106 C 0.6715(2) 0.43552(13) -0.0788(2) 0.0682(10) Uani 1 1 d . . . . .
H10D H 0.624474 0.443725 -0.105944 0.102 Uiso 1 1 calc R U . . .
H10E H 0.687394 0.412253 -0.106030 0.102 Uiso 1 1 calc R U . . .
H10F H 0.707586 0.455735 -0.083922 0.102 Uiso 1 1 calc R U . . .
C60 C 0.9704(2) 1.07123(13) 0.1264(3) 0.0688(11) Uani 1 1 d . . . . .
H60 H 1.008483 1.077170 0.092069 0.083 Uiso 1 1 calc R U . . .
C65 C 0.9571(2) 1.03986(12) 0.3977(3) 0.0718(11) Uani 1 1 d . . . . .
H65A H 0.997742 1.056783 0.387439 0.108 Uiso 1 1 calc R U . . .
H65B H 0.969501 1.024807 0.448461 0.108 Uiso 1 1 calc R U . . .
H65C H 0.913592 1.055197 0.405015 0.108 Uiso 1 1 calc R U . . .
C111 C 0.5371(2) 0.49786(11) 0.1155(3) 0.0770(13) Uani 1 1 d . . . . .
H111 H 0.490431 0.497352 0.136651 0.092 Uiso 1 1 calc R U . . .
C112 C 0.5645(2) 0.46481(11) 0.0822(3) 0.0783(13) Uani 1 1 d . . . . .
H112 H 0.535365 0.442401 0.080208 0.094 Uiso 1 1 calc R U . . .
C96 C 0.8759(2) 0.41185(13) 0.3420(3) 0.0691(10) Uani 1 1 d . . . . .
H96A H 0.900272 0.435053 0.324702 0.104 Uiso 1 1 calc R U . . .
H96B H 0.904818 0.389456 0.329140 0.104 Uiso 1 1 calc R U . . .
H96C H 0.870802 0.412824 0.402515 0.104 Uiso 1 1 calc R U . . .
C30 C -0.0175(3) 0.7421(2) 0.5075(5) 0.0505(15) Uani 0.656(11) 1 d D . P A 1
C129 C 0.0261(2) 0.81423(16) 0.7562(3) 0.0850(12) Uani 1 1 d . . . . .
H129 H 0.051103 0.795496 0.790484 0.102 Uiso 1 1 calc R U . . .
C18 C -0.2020(2) 0.82860(15) 0.7472(3) 0.0839(14) Uani 1 1 d . . . . .
C128 C -0.0433(2) 0.82860(15) 0.7765(3) 0.0840(12) Uani 1 1 d . . . . .
H128 H -0.063340 0.819821 0.825878 0.101 Uiso 1 1 calc R U . . .
C127 C -0.0819(2) 0.85505(14) 0.7256(4) 0.0866(13) Uani 1 1 d . . . . .
C73 C 0.6709(5) 0.8985(3) 0.3715(5) 0.059(2) Uani 0.591(9) 1 d . . P A 1
H73 H 0.655903 0.921645 0.395625 0.070 Uiso 0.591(9) 1 calc R U P A 1
C2' C 0.8738(3) 0.54929(19) 0.5292(3) 0.0730(12) Uani 0.871(7) 1 d D . P B -1
C66 C 1.0092(2) 0.98671(14) 0.3192(4) 0.0888(14) Uani 1 1 d . . . . .
H66A H 1.003518 0.970998 0.268412 0.133 Uiso 1 1 calc R U . . .
H66B H 1.013376 0.970127 0.368735 0.133 Uiso 1 1 calc R U . . .
H66C H 1.053163 1.002363 0.318276 0.133 Uiso 1 1 calc R U . . .
C21 C -0.2760(2) 0.75870(15) 0.7370(3) 0.0808(13) Uani 1 1 d . . . . .
H21 H -0.301086 0.734965 0.734692 0.097 Uiso 1 1 calc R U . . .
C109 C 0.6418(3) 0.52989(11) 0.0871(5) 0.117(2) Uani 1 1 d . . . . .
H109 H 0.669931 0.552585 0.086518 0.140 Uiso 1 1 calc R U . . .
C72 C 0.8409(6) 0.9803(3) 0.3953(7) 0.065(3) Uani 0.555(12) 1 d D . P A 1
H72 H 0.850765 0.996491 0.442393 0.078 Uiso 0.555(12) 1 calc R U P A 1
N11 N 0.7238(3) 0.89702(16) 0.3299(4) 0.0627(17) Uani 0.591(9) 1 d . . P A 1
C7' C 0.8058(4) 0.5675(2) 0.5204(4) 0.0831(14) Uani 0.871(7) 1 d D . P B -1
H7' H 0.764809 0.554373 0.494489 0.100 Uiso 0.871(7) 1 calc R U P B -1
C124 C 0.0169(2) 0.85668(12) 0.6418(4) 0.1014(19) Uani 1 1 d . . . . .
H124 H 0.038567 0.868242 0.596236 0.122 Uiso 1 1 calc R U . . .
C108 C 0.6691(3) 0.49640(11) 0.0557(5) 0.111(2) Uani 1 1 d . . . . .
H108 H 0.716248 0.496692 0.035806 0.133 Uiso 1 1 calc R U . . .
C15 C -0.1594(2) 0.86600(15) 0.7488(4) 0.0827(15) Uani 0.855(8) 1 d . . P C 1
C25 C -0.2938(2) 0.7644(2) 0.5296(3) 0.115(2) Uani 1 1 d . . . . .
H25A H -0.297000 0.749278 0.477865 0.173 Uiso 1 1 calc R U . . .
H25B H -0.281193 0.790800 0.516979 0.173 Uiso 1 1 calc R U . . .
H25C H -0.340796 0.763817 0.554140 0.173 Uiso 1 1 calc R U . . .
C126 C -0.0508(3) 0.86890(14) 0.6605(5) 0.108(2) Uani 1 1 d . . . . .
H126 H -0.075701 0.887605 0.625946 0.130 Uiso 1 1 calc R U . . .
C17 C -0.1561(3) 0.88772(18) 0.8272(4) 0.097(2) Uani 0.855(8) 1 d . . P C 1
H17A H -0.204025 0.898637 0.834793 0.145 Uiso 0.855(8) 1 calc R U P C 1
H17B H -0.120312 0.908329 0.825098 0.145 Uiso 0.855(8) 1 calc R U P C 1
H17C H -0.141627 0.870718 0.874365 0.145 Uiso 0.855(8) 1 calc R U P C 1
C23 C -0.2424(3) 0.81693(19) 0.8124(3) 0.1039(18) Uani 1 1 d . . . . .
H23 H -0.244716 0.832420 0.860868 0.125 Uiso 1 1 calc R U . . .
C28 C -0.1028(3) 0.7314(2) 0.6118(4) 0.0616(16) Uani 0.656(11) 1 d D . P A 1
H28 H -0.112178 0.722550 0.665970 0.074 Uiso 0.656(11) 1 calc R U P A 1
C29 C -0.0327(3) 0.72863(19) 0.5849(4) 0.0564(15) Uani 0.656(11) 1 d D . P A 1
H29 H 0.005005 0.717283 0.620635 0.068 Uiso 0.656(11) 1 calc R U P A 1
C22 C -0.2794(3) 0.7824(2) 0.8057(3) 0.113(2) Uani 1 1 d . . . . .
H22 H -0.307946 0.774785 0.849709 0.135 Uiso 1 1 calc R U . . .
C32 C -0.1454(5) 0.7590(4) 0.4808(6) 0.088(4) Uani 0.656(11) 1 d D . P A 1
H32 H -0.183308 0.767798 0.441786 0.106 Uiso 0.656(11) 1 calc R U P A 1
C26 C -0.2605(3) 0.70578(17) 0.6017(5) 0.131(3) Uani 1 1 d . . . . .
H26A H -0.311219 0.705211 0.615587 0.196 Uiso 1 1 calc R U . . .
H26B H -0.229446 0.693802 0.646970 0.196 Uiso 1 1 calc R U . . .
H26C H -0.255967 0.691789 0.549267 0.196 Uiso 1 1 calc R U . . .
C31 C -0.0734(5) 0.7578(3) 0.4584(6) 0.086(3) Uani 0.656(11) 1 d D . P A 1
H31 H -0.063123 0.768575 0.406116 0.103 Uiso 0.656(11) 1 calc R U P A 1
C1' C 0.8857(4) 0.51003(18) 0.4970(5) 0.1029(18) Uani 0.871(7) 1 d D . P B -1
H1'A H 0.900953 0.493134 0.544056 0.154 Uiso 0.871(7) 1 calc R U P B -1
H1'B H 0.923687 0.510697 0.457603 0.154 Uiso 0.871(7) 1 calc R U P B -1
H1'C H 0.840366 0.500457 0.468279 0.154 Uiso 0.871(7) 1 calc R U P B -1
C3' C 0.9312(3) 0.5703(3) 0.5637(5) 0.109(2) Uani 0.871(7) 1 d D . P B -1
H3' H 0.978441 0.559235 0.567253 0.131 Uiso 0.871(7) 1 calc R U P B -1
C69 C 0.8069(5) 0.9349(2) 0.2569(5) 0.073(3) Uani 0.555(12) 1 d D . P A 1
H69 H 0.794822 0.920130 0.207928 0.087 Uiso 0.555(12) 1 calc R U P A 1
C68 C 0.8602(7) 0.9624(3) 0.2554(6) 0.075(3) Uani 0.555(12) 1 d D . P A 1
H68 H 0.884648 0.965793 0.205855 0.090 Uiso 0.555(12) 1 calc R U P A 1
C6' C 0.7983(4) 0.6027(3) 0.5479(6) 0.133(3) Uani 0.871(7) 1 d D . P B -1
H6' H 0.751520 0.614281 0.543547 0.160 Uiso 0.871(7) 1 calc R U P B -1
C16 C -0.1985(3) 0.89298(17) 0.6830(5) 0.0983(19) Uani 0.855(8) 1 d . . P C 1
H16A H -0.204779 0.879958 0.628623 0.147 Uiso 0.855(8) 1 calc R U P C 1
H16B H -0.169321 0.916093 0.677702 0.147 Uiso 0.855(8) 1 calc R U P C 1
H16C H -0.246340 0.899951 0.700952 0.147 Uiso 0.855(8) 1 calc R U P C 1
C71 C 0.7882(5) 0.9519(3) 0.3983(7) 0.071(2) Uani 0.555(12) 1 d D . P A 1
H71 H 0.763749 0.948314 0.447727 0.085 Uiso 0.555(12) 1 calc R U P A 1
C70 C 0.7711(4) 0.9283(2) 0.3264(6) 0.0569(19) Uani 0.555(12) 1 d D . P A 1
N1A N 0.7016(4) 0.9156(2) 0.3977(5) 0.053(2) Uani 0.409(9) 1 d . . P A 2
C1A C 0.6901(6) 0.8849(3) 0.3552(7) 0.049(3) Uani 0.409(9) 1 d . . P A 2
H1A H 0.717735 0.878061 0.309876 0.059 Uiso 0.409(9) 1 calc R U P A 2
C2A C 0.7588(5) 0.9403(3) 0.3742(7) 0.053(2) Uani 0.445(12) 1 d D . P A 2
C6A C 0.7754(5) 0.9469(3) 0.2938(6) 0.058(3) Uani 0.445(12) 1 d D . P A 2
H6A H 0.746816 0.935746 0.248112 0.070 Uiso 0.445(12) 1 calc R U P A 2
C7A C 0.8340(5) 0.9699(3) 0.2790(7) 0.059(2) Uani 0.445(12) 1 d D . P A 2
H7A H 0.846625 0.972818 0.222970 0.071 Uiso 0.445(12) 1 calc R U P A 2
C5A C 0.8756(10) 0.9893(6) 0.3436(10) 0.057(3) Uani 0.445(12) 1 d D . P A 2
C4A C 0.8577(8) 0.9829(4) 0.4248(8) 0.062(3) Uani 0.445(12) 1 d D . P A 2
H4A H 0.884967 0.995268 0.470011 0.074 Uiso 0.445(12) 1 calc R U P A 2
C3A C 0.8005(6) 0.9589(3) 0.4419(9) 0.065(3) Uani 0.445(12) 1 d D . P A 2
H3A H 0.789317 0.954854 0.498117 0.078 Uiso 0.445(12) 1 calc R U P A 2
N2A N 0.0405(6) 0.7444(5) 0.4419(11) 0.091(5) Uani 0.409(9) 1 d . . P A 2
C13A C -0.0261(7) 0.7500(7) 0.4713(11) 0.080(5) Uani 0.344(11) 1 d D . P A 2
C12A C -0.0933(7) 0.7473(6) 0.4282(10) 0.084(5) Uani 0.344(11) 1 d D . P A 2
H12A H -0.096962 0.746359 0.368596 0.101 Uiso 0.344(11) 1 calc R U P A 2
C11A C -0.1571(9) 0.7459(9) 0.4713(9) 0.090(8) Uani 0.344(11) 1 d D . P A 2
H11A H -0.202069 0.743543 0.438080 0.107 Uiso 0.344(11) 1 calc R U P A 2
C9A C -0.0296(6) 0.7571(6) 0.5541(9) 0.083(6) Uani 0.344(11) 1 d D . P A 2
H9A H 0.014455 0.761860 0.587494 0.099 Uiso 0.344(11) 1 calc R U P A 2
C10A C -0.0945(5) 0.7576(6) 0.5925(9) 0.081(5) Uani 0.344(11) 1 d D . P A 2
H10G H -0.091983 0.765925 0.649206 0.097 Uiso 0.344(11) 1 calc R U P A 2
C5' C 0.8584(5) 0.6233(4) 0.5834(10) 0.226(8) Uani 0.871(7) 1 d D . P B -1
H5' H 0.853995 0.649020 0.600880 0.271 Uiso 0.871(7) 1 calc R U P B -1
C4' C 0.9237(5) 0.6046(4) 0.5918(9) 0.186(6) Uani 0.871(7) 1 d D . P B -1
H4' H 0.964742 0.617146 0.618994 0.224 Uiso 0.871(7) 1 calc R U P B -1
C8' C -0.175(2) 0.8974(11) 0.497(3) 0.388(2) Uani 0.475(10) 1 d D U P D 1
H8'A H -0.179754 0.919778 0.460552 0.582 Uiso 0.475(10) 1 calc R U P D 1
H8'B H -0.150376 0.904539 0.551407 0.582 Uiso 0.475(10) 1 calc R U P D 1
H8'C H -0.224055 0.887637 0.506044 0.582 Uiso 0.475(10) 1 calc R U P D 1
C13' C -0.145(2) 0.8312(10) 0.328(2) 0.386(3) Uani 0.475(10) 1 d DG U P D 1
H13' H -0.171990 0.813878 0.292069 0.464 Uiso 0.475(10) 1 calc R U P D 1
C14' C -0.1718(13) 0.8416(9) 0.404(3) 0.387(2) Uani 0.475(10) 1 d DG U P D 1
H14' H -0.216488 0.831356 0.419493 0.465 Uiso 0.475(10) 1 calc R U P D 1
C9' C -0.1328(18) 0.8670(10) 0.4574(18) 0.388(2) Uani 0.475(10) 1 d DG U P D 1
C10' C -0.0673(16) 0.8820(8) 0.435(2) 0.388(2) Uani 0.475(10) 1 d DG U P D 1
H10' H -0.040680 0.899362 0.471255 0.465 Uiso 0.475(10) 1 calc R U P D 1
C11' C -0.0409(14) 0.8716(10) 0.359(3) 0.387(3) Uani 0.475(10) 1 d DG U P D 1
H11' H 0.003819 0.881885 0.343832 0.465 Uiso 0.475(10) 1 calc R U P D 1
C12' C -0.080(2) 0.8462(12) 0.3060(19) 0.387(3) Uani 0.475(10) 1 d DG U P D 1
H12' H -0.061835 0.839143 0.254238 0.464 Uiso 0.475(10) 1 calc R U P D 1
C6'A C -0.1401(16) 0.8168(8) 0.2287(15) 0.3486(5) Uani 0.525(10) 1 d DG U P D 2
H6'A H -0.176468 0.807006 0.188923 0.418 Uiso 0.525(10) 1 calc R U P D 2
C7'A C -0.1592(11) 0.8306(9) 0.3053(17) 0.3486(5) Uani 0.525(10) 1 d DG U P D 2
H7'A H -0.208634 0.830383 0.317863 0.418 Uiso 0.525(10) 1 calc R U P D 2
C2'A C -0.1059(12) 0.8449(9) 0.3635(15) 0.3486(5) Uani 0.525(10) 1 d DG U P D 2
C3'A C -0.0335(11) 0.8453(8) 0.3452(17) 0.3486(5) Uani 0.525(10) 1 d DG U P D 2
H3'A H 0.002919 0.855013 0.384984 0.418 Uiso 0.525(10) 1 calc R U P D 2
C4'A C -0.0144(13) 0.8314(8) 0.2686(19) 0.3486(5) Uani 0.525(10) 1 d DG U P D 2
H4'A H 0.035087 0.831636 0.256045 0.418 Uiso 0.525(10) 1 calc R U P D 2
C5'A C -0.0677(18) 0.8171(7) 0.2104(15) 0.3486(5) Uani 0.525(10) 1 d DG U P D 2
H5'A H -0.054605 0.807633 0.158014 0.418 Uiso 0.525(10) 1 calc R U P D 2
C1'A C -0.122(2) 0.8490(12) 0.4559(16) 0.3486(5) Uani 0.525(10) 1 d D U P D 2
H1'D H -0.175261 0.848292 0.459688 0.523 Uiso 0.525(10) 1 calc R U P D 2
H1'E H -0.103152 0.873359 0.478089 0.523 Uiso 0.525(10) 1 calc R U P D 2
H1'F H -0.099655 0.827943 0.488737 0.523 Uiso 0.525(10) 1 calc R U P D 2
C8 C 0.865(2) 0.5320(11) 0.544(3) 0.1029(18) Uani 0.129(7) 1 d D . P B -2
H8 H 0.867155 0.505578 0.531486 0.123 Uiso 0.129(7) 1 calc R U P B -2
C9 C 0.912(2) 0.5510(11) 0.600(3) 0.1029(18) Uani 0.129(7) 1 d D . P B -2
H9 H 0.956825 0.538649 0.617625 0.123 Uiso 0.129(7) 1 calc R U P B -2
C10 C 0.9007(19) 0.5848(10) 0.629(3) 0.1029(18) Uani 0.129(7) 1 d D . P B -2
H10 H 0.939094 0.597427 0.661622 0.123 Uiso 0.129(7) 1 calc R U P B -2
C11 C 0.835(2) 0.6029(11) 0.616(3) 0.1029(18) Uani 0.129(7) 1 d D . P B -2
C12 C 0.786(2) 0.5845(12) 0.556(3) 0.1029(18) Uani 0.129(7) 1 d D . P B -2
H12 H 0.735527 0.591355 0.550034 0.123 Uiso 0.129(7) 1 calc R U P B -2
C13 C 0.811(3) 0.5574(14) 0.508(3) 0.1029(18) Uani 0.129(7) 1 d D . P B -2
H13 H 0.793386 0.555044 0.450708 0.123 Uiso 0.129(7) 1 calc R U P B -2
C14 C 0.808(4) 0.629(3) 0.679(5) 0.24(4) Uani 0.129(7) 1 d D . P B -2
H14A H 0.763296 0.641860 0.655773 0.353 Uiso 0.129(7) 1 calc R U P B -2
H14B H 0.845067 0.648735 0.694442 0.353 Uiso 0.129(7) 1 calc R U P B -2
H14C H 0.797739 0.614859 0.729379 0.353 Uiso 0.129(7) 1 calc R U P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C120 1.334(3) . ?
N2 C40 1.343(3) . ?
N1 C41 1.336(4) . ?
N1 C40 1.343(3) . ?
N3 C41 1.340(3) . ?
N3 C120 1.342(3) . ?
N10 C1 1.342(4) . ?
N10 C80 1.335(4) . ?
N8 C1 1.334(4) . ?
N8 C81 1.338(4) . ?
N9 C80 1.329(4) . ?
N9 C81 1.345(4) . ?
N5 C49 1.427(4) . ?
N5 C48 1.264(4) . ?
N6 C110 1.420(4) . ?
N6 C113 1.249(4) . ?
N7 C89 1.419(4) . ?
N7 C88 1.269(4) . ?
C41 C42 1.487(4) . ?
C120 C117 1.477(4) . ?
N12 C121 1.261(5) . ?
N12 C123 1.415(4) . ?
C37 C40 1.480(4) . ?
C37 C36 1.396(4) . ?
C37 C38 1.387(4) . ?
C1 C2 1.480(4) . ?
C42 C47 1.386(4) . ?
C42 C43 1.399(4) . ?
C2 C7 1.394(4) . ?
C2 C3 1.397(4) . ?
C80 C77 1.481(4) . ?
C81 C82 1.484(4) . ?
C117 C118 1.394(4) . ?
C117 C116 1.391(4) . ?
C45 C48 1.467(4) . ?
C45 C44 1.393(4) . ?
C45 C46 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(4) . ?
C102 C103 1.399(4) . ?
C102 C104 1.524(5) . ?
C102 C101 1.386(4) . ?
C98 C103 1.378(4) . ?
C98 C95 1.533(4) . ?
C98 C99 1.403(4) . ?
C5 C6 1.389(4) . ?
C5 C4 1.383(4) . ?
C5 C121 1.476(4) . ?
C49 C50 1.382(4) . ?
C49 C54 1.387(4) . ?
C103 H103 0.9500 . ?
C52 C55 1.539(4) . ?
C52 C51 1.377(4) . ?
C52 C53 1.394(4) . ?
C82 C83 1.406(4) . ?
C82 C87 1.389(4) . ?
C6 H6 0.9500 . ?
C114 C119 1.395(4) . ?
C114 C113 1.461(4) . ?
C114 C115 1.388(4) . ?
C92 C95 1.540(4) . ?
C92 C93 1.381(4) . ?
C92 C91 1.394(5) . ?
C47 H47 0.9500 . ?
C47 C46 1.374(4) . ?
C118 H118 0.9500 . ?
C118 C119 1.371(4) . ?
C107 C104 1.538(4) . ?
C107 C112 1.351(5) . ?
C107 C108 1.357(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.368(4) . ?
C55 C58 1.532(4) . ?
C55 C57 1.527(4) . ?
C55 C56 1.534(5) . ?
C119 H119 0.9500 . ?
C48 H48 0.9500 . ?
C58 C63 1.392(4) . ?
C58 C59 1.390(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.382(4) . ?
C110 C111 1.358(5) . ?
C110 C109 1.357(5) . ?
C63 H63 0.9500 . ?
C63 C62 1.394(4) . ?
C50 H50 0.9500 . ?
C104 C105 1.528(5) . ?
C104 C106 1.538(5) . ?
C43 H43 0.9500 . ?
C46 H46 0.9500 . ?
C77 C76 1.385(4) . ?
C77 C78 1.383(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.382(4) . ?
C34 C35 1.401(4) . ?
C34 C33 1.472(4) . ?
C34 C39 1.381(5) . ?
C101 H101 0.9500 . ?
C101 C100 1.389(5) . ?
C94 H94 0.9500 . ?
C94 C89 1.375(5) . ?
C94 C93 1.383(4) . ?
C35 H35 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.366(4) . ?
C89 C90 1.379(5) . ?
C62 C64 1.528(5) . ?
C62 C61 1.401(4) . ?
C87 H87 0.9500 . ?
C87 C86 1.386(4) . ?
C4 H4 0.9500 . ?
C95 C97 1.533(5) . ?
C95 C96 1.534(5) . ?
C121 H121 0.9500 . ?
C53 H53 0.9500 . ?
C85 C84 1.400(5) . ?
C85 C86 1.387(4) . ?
C85 C88 1.468(4) . ?
C76 H76 0.9500 . ?
C76 C75 1.382(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(4) . ?
C93 H93 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C84 H84 0.9500 . ?
C64 C67 1.515(8) . ?
C64 C65 1.530(6) . ?
C64 C66 1.548(5) . ?
C64 C5A 1.539(10) . ?
C86 H86 0.9500 . ?
C33 H33 0.9500 . ?
C33 H33A 0.9500 . ?
C33 N4 1.309(8) . ?
C33 N2A 1.174(13) . ?
C88 H88 0.9500 . ?
C99 H99 0.9500 . ?
C99 C100 1.374(5) . ?
C113 H113 0.9500 . ?
C100 H100 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.383(5) . ?
C115 H115 0.9500 . ?
C115 C116 1.375(5) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C78 H78 0.9500 . ?
C78 C79 1.380(5) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C39 H39 0.9500 . ?
C67 C72 1.383(9) . ?
C67 C68 1.397(10) . ?
C20 C24 1.510(5) . ?
C20 C19 1.383(5) . ?
C20 C21 1.370(5) . ?
C116 H116 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C123 C129 1.354(7) . ?
C123 C124 1.395(7) . ?
C74 C75 1.378(6) . ?
C74 C79 1.368(6) . ?
C74 C73 1.524(10) . ?
C74 C1A 1.477(11) . ?
C122 C24 1.538(5) . ?
C122 C28 1.431(7) . ?
C122 C32 1.341(9) . ?
C122 C11A 1.388(14) . ?
C122 C10A 1.341(11) . ?
C61 H61 0.9500 . ?
C61 C60 1.366(6) . ?
C75 H75 0.9500 . ?
N4 C30 1.430(7) . ?
C79 H79 0.9500 . ?
C24 C25 1.499(7) . ?
C24 C26 1.551(7) . ?
C91 H91 0.9500 . ?
C91 C90 1.376(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.349(6) . ?
C90 H90 0.9500 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C60 H60 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C111 H111 0.9500 . ?
C111 C112 1.387(5) . ?
C112 H112 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C30 C29 1.374(9) . ?
C30 C31 1.360(10) . ?
C129 H129 0.9500 . ?
C129 C128 1.437(6) . ?
C18 C15 1.526(7) . ?
C18 C23 1.393(7) . ?
C128 H128 0.9500 . ?
C128 C127 1.390(8) . ?
C127 C15 1.554(6) . ?
C127 C126 1.321(8) . ?
C73 H73 0.9500 . ?
C73 N11 1.226(11) . ?
C2' C7' 1.404(8) . ?
C2' C1' 1.491(9) . ?
C2' C3' 1.367(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.383(7) . ?
C109 H109 0.9500 . ?
C109 C108 1.386(5) . ?
C72 H72 0.9500 . ?
C72 C71 1.392(10) . ?
N11 C70 1.404(9) . ?
C7' H7' 0.9500 . ?
C7' C6' 1.320(10) . ?
C124 H124 0.9500 . ?
C124 C126 1.376(6) . ?
C108 H108 0.9500 . ?
C15 C17 1.465(7) . ?
C15 C16 1.548(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C126 H126 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.389(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(7) . ?
C29 H29 0.9500 . ?
C22 H22 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.404(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 H31 0.9500 . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C3' H3' 0.9500 . ?
C3' C4' 1.294(11) . ?
C69 H69 0.9500 . ?
C69 C68 1.377(10) . ?
C69 C70 1.359(10) . ?
C68 H68 0.9500 . ?
C6' H6' 0.9500 . ?
C6' C5' 1.403(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C71 H71 0.9500 . ?
C71 C70 1.430(12) . ?
N1A C1A 1.281(15) . ?
N1A C2A 1.435(11) . ?
C1A H1A 0.9500 . ?
C2A C6A 1.367(12) . ?
C2A C3A 1.433(14) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.383(10) . ?
C7A H7A 0.9500 . ?
C7A C5A 1.410(12) . ?
C5A C4A 1.384(12) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.393(11) . ?
C3A H3A 0.9500 . ?
N2A C13A 1.365(15) . ?
C13A C12A 1.371(15) . ?
C13A C9A 1.353(15) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.413(13) . ?
C11A H11A 0.9500 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.390(12) . ?
C10A H10G 0.9500 . ?
C5' H5' 0.9500 . ?
C5' C4' 1.367(12) . ?
C4' H4' 0.9500 . ?
C8' H8'A 0.9828 . ?
C8' H8'B 0.9828 . ?
C8' H8'C 0.9827 . ?
C8' C9' 1.496(9) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.3900 . ?
C13' C12' 1.3900 . ?
C14' H14' 0.9500 . ?
C14' C9' 1.3900 . ?
C9' C10' 1.3900 . ?
C10' H10' 0.9500 . ?
C10' C11' 1.3900 . ?
C11' H11' 0.9500 . ?
C11' C12' 1.3900 . ?
C12' H12' 0.9500 . ?
C6'A H6'A 0.9500 . ?
C6'A C7'A 1.3900 . ?
C6'A C5'A 1.3900 . ?
C7'A H7'A 0.9500 . ?
C7'A C2'A 1.3900 . ?
C2'A C3'A 1.3900 . ?
C2'A C1'A 1.540(9) . ?
C3'A H3'A 0.9500 . ?
C3'A C4'A 1.3900 . ?
C4'A H4'A 0.9500 . ?
C4'A C5'A 1.3900 . ?
C5'A H5'A 0.9500 . ?
C1'A H1'D 1.1323 . ?
C1'A H1'E 1.1359 . ?
C1'A H1'F 1.1372 . ?
C8 H8 0.9500 . ?
C8 C9 1.37(2) . ?
C8 C13 1.42(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.30(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.37(2) . ?
C11 C12 1.42(2) . ?
C11 C14 1.49(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.33(2) . ?
C13 H13 0.9500 . ?
C14 H14A 1.0937 . ?
C14 H14B 1.0889 . ?
C14 H14C 1.0959 . ?

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
C120 N2 C40 115.2(2) . . ?
C41 N1 C40 114.9(2) . . ?
C41 N3 C120 115.1(2) . . ?
C80 N10 C1 115.7(2) . . ?
C1 N8 C81 114.7(2) . . ?
C80 N9 C81 115.5(2) . . ?
C48 N5 C49 118.4(2) . . ?
C113 N6 C110 120.6(3) . . ?
C88 N7 C89 123.4(3) . . ?
N1 C41 N3 125.1(2) . . ?
N1 C41 C42 118.6(2) . . ?
N3 C41 C42 116.3(2) . . ?
N2 C120 N3 124.8(2) . . ?
N2 C120 C117 118.1(2) . . ?
N3 C120 C117 117.1(2) . . ?
C121 N12 C123 121.5(3) . . ?
C36 C37 C40 120.7(2) . . ?
C38 C37 C40 120.7(3) . . ?
C38 C37 C36 118.6(3) . . ?
N10 C1 C2 115.7(2) . . ?
N8 C1 N10 124.8(3) . . ?
N8 C1 C2 119.5(2) . . ?
N2 C40 C37 116.9(2) . . ?
N1 C40 N2 124.8(2) . . ?
N1 C40 C37 118.3(2) . . ?
C47 C42 C41 120.6(2) . . ?
C47 C42 C43 118.6(3) . . ?
C43 C42 C41 120.7(2) . . ?
C7 C2 C1 122.5(3) . . ?
C7 C2 C3 119.1(3) . . ?
C3 C2 C1 118.4(2) . . ?
N10 C80 C77 116.7(3) . . ?
N9 C80 N10 124.4(3) . . ?
N9 C80 C77 118.9(3) . . ?
N8 C81 N9 125.0(3) . . ?
N8 C81 C82 118.1(3) . . ?
N9 C81 C82 117.0(2) . . ?
C118 C117 C120 120.7(2) . . ?
C116 C117 C120 121.0(2) . . ?
C116 C117 C118 118.2(3) . . ?
C44 C45 C48 121.9(3) . . ?
C46 C45 C48 119.5(3) . . ?
C46 C45 C44 118.6(3) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 C2 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C103 C102 C104 118.3(3) . . ?
C101 C102 C103 117.2(3) . . ?
C101 C102 C104 124.5(3) . . ?
C103 C98 C95 118.6(3) . . ?
C103 C98 C99 118.0(3) . . ?
C99 C98 C95 123.4(3) . . ?
C6 C5 C121 121.3(3) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 C121 119.5(3) . . ?
C50 C49 N5 117.4(2) . . ?
C50 C49 C54 118.2(3) . . ?
C54 C49 N5 124.3(3) . . ?
C102 C103 H103 118.3 . . ?
C98 C103 C102 123.4(3) . . ?
C98 C103 H103 118.3 . . ?
C51 C52 C55 123.3(3) . . ?
C51 C52 C53 117.0(3) . . ?
C53 C52 C55 119.7(2) . . ?
C83 C82 C81 118.8(3) . . ?
C87 C82 C81 122.2(3) . . ?
C87 C82 C83 118.9(3) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C119 C114 C113 121.3(3) . . ?
C115 C114 C119 118.4(3) . . ?
C115 C114 C113 120.3(3) . . ?
C93 C92 C95 124.8(3) . . ?
C93 C92 C91 116.7(3) . . ?
C91 C92 C95 118.4(3) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 C42 120.7(3) . . ?
C46 C47 H47 119.6 . . ?
C117 C118 H118 119.7 . . ?
C119 C118 C117 120.7(3) . . ?
C119 C118 H118 119.7 . . ?
C112 C107 C104 124.6(3) . . ?
C112 C107 C108 115.7(3) . . ?
C108 C107 C104 119.7(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 C37 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C58 C55 C52 108.5(2) . . ?
C58 C55 C56 112.5(3) . . ?
C57 C55 C52 112.6(2) . . ?
C57 C55 C58 107.4(3) . . ?
C57 C55 C56 107.5(3) . . ?
C56 C55 C52 108.3(3) . . ?
C114 C119 H119 119.5 . . ?
C118 C119 C114 121.0(3) . . ?
C118 C119 H119 119.5 . . ?
N5 C48 C45 123.3(3) . . ?
N5 C48 H48 118.3 . . ?
C45 C48 H48 118.3 . . ?
C63 C58 C55 119.2(2) . . ?
C59 C58 C55 123.2(3) . . ?
C59 C58 C63 117.6(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C52 C51 H51 119.2 . . ?
C52 C51 C50 121.7(3) . . ?
C50 C51 H51 119.2 . . ?
C111 C110 N6 118.1(3) . . ?
C109 C110 N6 125.3(3) . . ?
C109 C110 C111 116.5(3) . . ?
C58 C63 H63 118.4 . . ?
C58 C63 C62 123.2(3) . . ?
C62 C63 H63 118.4 . . ?
C49 C50 C51 120.9(3) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C102 C104 C107 109.3(2) . . ?
C102 C104 C105 108.7(3) . . ?
C102 C104 C106 111.8(3) . . ?
C105 C104 C107 111.8(3) . . ?
C105 C104 C106 107.6(3) . . ?
C106 C104 C107 107.7(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C76 C77 C80 120.9(3) . . ?
C78 C77 C80 120.5(3) . . ?
C78 C77 C76 118.6(3) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.3(3) . . ?
C53 C54 H54 119.9 . . ?
C35 C34 C33 121.4(3) . . ?
C39 C34 C35 118.0(3) . . ?
C39 C34 C33 120.6(3) . . ?
C102 C101 H101 119.8 . . ?
C102 C101 C100 120.3(3) . . ?
C100 C101 H101 119.9 . . ?
C89 C94 H94 119.7 . . ?
C89 C94 C93 120.5(3) . . ?
C93 C94 H94 119.7 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0(3) . . ?
C84 C83 H83 120.0 . . ?
C94 C89 N7 127.0(3) . . ?
C94 C89 C90 118.1(3) . . ?
C90 C89 N7 114.9(3) . . ?
C63 C62 C64 119.9(3) . . ?
C63 C62 C61 117.2(3) . . ?
C61 C62 C64 122.8(3) . . ?
C82 C87 H87 119.8 . . ?
C86 C87 C82 120.3(3) . . ?
C86 C87 H87 119.8 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.7 . . ?
C98 C95 C92 107.1(2) . . ?
C98 C95 C96 112.8(3) . . ?
C97 C95 C98 108.1(3) . . ?
C97 C95 C92 112.7(3) . . ?
C97 C95 C96 108.3(3) . . ?
C96 C95 C92 107.9(3) . . ?
N12 C121 C5 120.0(3) . . ?
N12 C121 H121 120.0 . . ?
C5 C121 H121 120.0 . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 121.8(3) . . ?
C54 C53 H53 119.1 . . ?
C84 C85 C88 119.8(3) . . ?
C86 C85 C84 118.2(3) . . ?
C86 C85 C88 122.0(3) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 C77 119.9(4) . . ?
C75 C76 H76 120.1 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C92 C93 C94 122.1(3) . . ?
C92 C93 H93 119.0 . . ?
C94 C93 H93 119.0 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C83 C84 C85 121.5(3) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 H84 119.2 . . ?
C62 C64 C65 107.3(3) . . ?
C62 C64 C66 112.6(3) . . ?
C62 C64 C5A 114.2(9) . . ?
C67 C64 C62 108.4(6) . . ?
C67 C64 C65 117.6(5) . . ?
C67 C64 C66 103.7(8) . . ?
C65 C64 C66 107.5(4) . . ?
C65 C64 C5A 105.0(6) . . ?
C5A C64 C66 109.9(9) . . ?
C87 C86 C85 121.0(3) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C34 C33 H33 118.2 . . ?
C34 C33 H33A 117.8 . . ?
N4 C33 C34 123.6(4) . . ?
N4 C33 H33 118.2 . . ?
N2A C33 C34 124.3(6) . . ?
N2A C33 H33A 117.8 . . ?
N7 C88 C85 119.6(3) . . ?
N7 C88 H88 120.2 . . ?
C85 C88 H88 120.2 . . ?
C98 C99 H99 120.2 . . ?
C100 C99 C98 119.6(3) . . ?
C100 C99 H99 120.2 . . ?
N6 C113 C114 123.6(3) . . ?
N6 C113 H113 118.2 . . ?
C114 C113 H113 118.2 . . ?
C101 C100 H100 119.2 . . ?
C99 C100 C101 121.5(3) . . ?
C99 C100 H100 119.2 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 120.0 . . ?
C114 C115 H115 119.7 . . ?
C116 C115 C114 120.6(3) . . ?
C116 C115 H115 119.7 . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
C104 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.6(4) . . ?
C79 C78 H78 119.7 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C34 C39 C38 121.6(3) . . ?
C34 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C72 C67 C64 123.1(7) . . ?
C72 C67 C68 117.6(7) . . ?
C68 C67 C64 119.2(7) . . ?
C19 C20 C24 120.3(3) . . ?
C21 C20 C24 123.4(4) . . ?
C21 C20 C19 115.9(4) . . ?
C117 C116 H116 119.5 . . ?
C115 C116 C117 121.1(3) . . ?
C115 C116 H116 119.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C129 C123 N12 125.9(5) . . ?
C129 C123 C124 117.8(4) . . ?
C124 C123 N12 116.3(4) . . ?
C75 C74 C73 130.5(5) . . ?
C75 C74 C1A 105.8(6) . . ?
C79 C74 C75 118.5(3) . . ?
C79 C74 C73 111.0(5) . . ?
C79 C74 C1A 135.3(6) . . ?
C28 C122 C24 116.4(4) . . ?
C32 C122 C24 125.2(5) . . ?
C32 C122 C28 118.3(5) . . ?
C11A C122 C24 117.2(8) . . ?
C10A C122 C24 132.3(6) . . ?
C10A C122 C11A 108.4(10) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 C62 120.3(3) . . ?
C60 C61 H61 119.8 . . ?
C76 C75 H75 119.3 . . ?
C74 C75 C76 121.3(4) . . ?
C74 C75 H75 119.3 . . ?
C33 N4 C30 117.9(6) . . ?
C78 C79 H79 119.5 . . ?
C74 C79 C78 121.0(4) . . ?
C74 C79 H79 119.5 . . ?
C20 C24 C122 111.5(3) . . ?
C20 C24 C26 111.2(4) . . ?
C122 C24 C26 108.1(3) . . ?
C25 C24 C20 108.4(3) . . ?
C25 C24 C122 113.1(4) . . ?
C25 C24 C26 104.2(5) . . ?
C92 C91 H91 119.4 . . ?
C90 C91 C92 121.1(3) . . ?
C90 C91 H91 119.4 . . ?
C20 C19 H19 116.4 . . ?
C18 C19 C20 127.1(4) . . ?
C18 C19 H19 116.4 . . ?
C89 C90 H90 119.3 . . ?
C91 C90 C89 121.4(3) . . ?
C91 C90 H90 119.3 . . ?
C104 C106 H10D 109.5 . . ?
C104 C106 H10E 109.5 . . ?
C104 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C59 C60 H60 119.2 . . ?
C61 C60 C59 121.6(3) . . ?
C61 C60 H60 119.2 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C110 C111 H111 119.3 . . ?
C110 C111 C112 121.3(3) . . ?
C112 C111 H111 119.3 . . ?
C107 C112 C111 122.6(3) . . ?
C107 C112 H112 118.7 . . ?
C111 C112 H112 118.7 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C29 C30 N4 119.5(6) . . ?
C31 C30 N4 123.3(7) . . ?
C31 C30 C29 117.3(5) . . ?
C123 C129 H129 120.8 . . ?
C123 C129 C128 118.5(5) . . ?
C128 C129 H129 120.8 . . ?
C19 C18 C15 121.0(4) . . ?
C19 C18 C23 116.0(5) . . ?
C23 C18 C15 123.1(4) . . ?
C129 C128 H128 119.2 . . ?
C127 C128 C129 121.6(5) . . ?
C127 C128 H128 119.2 . . ?
C128 C127 C15 117.5(5) . . ?
C126 C127 C128 118.2(4) . . ?
C126 C127 C15 124.3(5) . . ?
C74 C73 H73 121.7 . . ?
N11 C73 C74 116.5(9) . . ?
N11 C73 H73 121.7 . . ?
C7' C2' C1' 122.7(6) . . ?
C3' C2' C7' 116.9(6) . . ?
C3' C2' C1' 120.3(6) . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C110 C109 H109 119.3 . . ?
C110 C109 C108 121.5(4) . . ?
C108 C109 H109 119.3 . . ?
C67 C72 H72 119.2 . . ?
C67 C72 C71 121.6(8) . . ?
C71 C72 H72 119.2 . . ?
C73 N11 C70 120.9(7) . . ?
C2' C7' H7' 119.7 . . ?
C6' C7' C2' 120.5(7) . . ?
C6' C7' H7' 119.8 . . ?
C123 C124 H124 118.7 . . ?
C126 C124 C123 122.6(6) . . ?
C126 C124 H124 118.7 . . ?
C107 C108 C109 122.4(4) . . ?
C107 C108 H108 118.8 . . ?
C109 C108 H108 118.8 . . ?
C18 C15 C127 105.4(4) . . ?
C18 C15 C16 107.5(4) . . ?
C17 C15 C18 116.4(5) . . ?
C17 C15 C127 111.0(4) . . ?
C17 C15 C16 104.5(5) . . ?
C16 C15 C127 112.1(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C127 C126 C124 121.1(6) . . ?
C127 C126 H126 119.5 . . ?
C124 C126 H126 119.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C23 H23 120.4 . . ?
C22 C23 C18 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C122 C28 H28 120.0 . . ?
C29 C28 C122 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 121.0(6) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C21 C22 C23 122.0(4) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C122 C32 H32 120.2 . . ?
C122 C32 C31 119.6(8) . . ?
C31 C32 H32 120.2 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.4 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C31 C32 123.5(7) . . ?
C30 C31 H31 118.3 . . ?
C32 C31 H31 118.2 . . ?
C2' C1' H1'A 109.5 . . ?
C2' C1' H1'B 109.5 . . ?
C2' C1' H1'C 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C2' C3' H3' 118.7 . . ?
C4' C3' C2' 122.5(7) . . ?
C4' C3' H3' 118.8 . . ?
C68 C69 H69 119.0 . . ?
C70 C69 H69 119.0 . . ?
C70 C69 C68 121.9(7) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 C67 121.2(8) . . ?
C69 C68 H68 119.4 . . ?
C7' C6' H6' 119.6 . . ?
C7' C6' C5' 120.9(7) . . ?
C5' C6' H6' 119.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C72 C71 H71 120.2 . . ?
C72 C71 C70 119.5(8) . . ?
C70 C71 H71 120.3 . . ?
N11 C70 C71 121.0(8) . . ?
C69 C70 N11 120.7(7) . . ?
C69 C70 C71 118.0(6) . . ?
C1A N1A C2A 117.3(8) . . ?
C74 C1A H1A 122.8 . . ?
N1A C1A C74 114.4(9) . . ?
N1A C1A H1A 122.8 . . ?
N1A C2A C3A 115.9(9) . . ?
C6A C2A N1A 125.1(10) . . ?
C6A C2A C3A 119.0(8) . . ?
C2A C6A H6A 120.0 . . ?
C2A C6A C7A 120.0(9) . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A H7A 118.7 . . ?
C6A C7A C5A 122.7(9) . . ?
C5A C7A H7A 118.6 . . ?
C7A C5A C64 119.7(9) . . ?
C4A C5A C64 123.1(10) . . ?
C4A C5A C7A 117.0(9) . . ?
C5A C4A H4A 119.2 . . ?
C5A C4A C3A 121.5(10) . . ?
C3A C4A H4A 119.2 . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A C2A 119.7(9) . . ?
C4A C3A H3A 120.1 . . ?
C33 N2A C13A 118.2(13) . . ?
N2A C13A C12A 128.2(14) . . ?
C9A C13A N2A 118.6(14) . . ?
C9A C13A C12A 113.1(11) . . ?
C13A C12A H12A 119.6 . . ?
C13A C12A C11A 120.7(14) . . ?
C11A C12A H12A 119.6 . . ?
C122 C11A C12A 126.1(14) . . ?
C122 C11A H11A 117.0 . . ?
C12A C11A H11A 117.0 . . ?
C13A C9A H9A 118.4 . . ?
C13A C9A C10A 123.1(11) . . ?
C10A C9A H9A 118.4 . . ?
C122 C10A C9A 126.5(10) . . ?
C122 C10A H10G 116.7 . . ?
C9A C10A H10G 116.8 . . ?
C6' C5' H5' 121.5 . . ?
C4' C5' C6' 117.0(8) . . ?
C4' C5' H5' 121.5 . . ?
C3' C4' C5' 122.0(8) . . ?
C3' C4' H4' 119.0 . . ?
C5' C4' H4' 119.0 . . ?
H8'A C8' H8'B 109.2 . . ?
H8'A C8' H8'C 109.2 . . ?
H8'B C8' H8'C 109.2 . . ?
C9' C8' H8'A 109.9 . . ?
C9' C8' H8'B 110.2 . . ?
C9' C8' H8'C 109.2 . . ?
C14' C13' H13' 119.3 . . ?
C14' C13' C12' 120.0 . . ?
C12' C13' H13' 120.7 . . ?
C13' C14' H14' 120.0 . . ?
C9' C14' C13' 120.0 . . ?
C9' C14' H14' 120.0 . . ?
C14' C9' C8' 117(2) . . ?
C10' C9' C8' 110(2) . . ?
C10' C9' C14' 120.0 . . ?
C9' C10' H10' 120.0 . . ?
C9' C10' C11' 120.0 . . ?
C11' C10' H10' 120.0 . . ?
C10' C11' H11' 120.0 . . ?
C12' C11' C10' 120.0 . . ?
C12' C11' H11' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C11' C12' C13' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C7'A C6'A H6'A 120.1 . . ?
C7'A C6'A C5'A 120.0 . . ?
C5'A C6'A H6'A 119.9 . . ?
C6'A C7'A H7'A 120.0 . . ?
C6'A C7'A C2'A 120.0 . . ?
C2'A C7'A H7'A 120.0 . . ?
C7'A C2'A C1'A 119.4(7) . . ?
C3'A C2'A C7'A 120.0 . . ?
C3'A C2'A C1'A 118.1(7) . . ?
C2'A C3'A H3'A 120.0 . . ?
C4'A C3'A C2'A 120.0 . . ?
C4'A C3'A H3'A 120.0 . . ?
C3'A C4'A H4'A 120.0 . . ?
C3'A C4'A C5'A 120.0 . . ?
C5'A C4'A H4'A 120.0 . . ?
C6'A C5'A H5'A 120.0 . . ?
C4'A C5'A C6'A 120.0 . . ?
C4'A C5'A H5'A 120.0 . . ?
C2'A C1'A H1'D 124.4 . . ?
C2'A C1'A H1'E 124.8 . . ?
C2'A C1'A H1'F 124.9 . . ?
H1'D C1'A H1'E 91.0 . . ?
H1'D C1'A H1'F 90.7 . . ?
H1'E C1'A H1'F 90.7 . . ?
C9 C8 H8 124.6 . . ?
C9 C8 C13 111(2) . . ?
C13 C8 H8 124.8 . . ?
C8 C9 H9 118.1 . . ?
C10 C9 C8 124(3) . . ?
C10 C9 H9 117.8 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122(3) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 114(2) . . ?
C10 C11 C14 121(3) . . ?
C12 C11 C14 121(3) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118(3) . . ?
C13 C12 H12 120.7 . . ?
C8 C13 H13 120.5 . . ?
C12 C13 C8 119(3) . . ?
C12 C13 H13 120.7 . . ?
C11 C14 H14A 121.1 . . ?
C11 C14 H14B 120.4 . . ?
C11 C14 H14C 121.3 . . ?
H14A C14 H14B 96.0 . . ?
H14A C14 H14C 95.7 . . ?
H14B C14 H14C 96.2 . . ?

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
N2 C120 C117 C118 11.2(4) . . . . ?
N2 C120 C117 C116 -168.0(3) . . . . ?
N1 C41 C42 C47 -177.2(3) . . . . ?
N1 C41 C42 C43 5.8(4) . . . . ?
N3 C41 C42 C47 3.8(4) . . . . ?
N3 C41 C42 C43 -173.2(3) . . . . ?
N3 C120 C117 C118 -168.0(3) . . . . ?
N3 C120 C117 C116 12.8(4) . . . . ?
N10 C1 C2 C7 179.3(3) . . . . ?
N10 C1 C2 C3 0.9(4) . . . . ?
N10 C80 C77 C76 -165.4(3) . . . . ?
N10 C80 C77 C78 15.7(4) . . . . ?
N8 C1 C2 C7 -0.5(4) . . . . ?
N8 C1 C2 C3 -178.9(3) . . . . ?
N8 C81 C82 C83 -171.6(3) . . . . ?
N8 C81 C82 C87 8.2(4) . . . . ?
N9 C80 C77 C76 15.6(4) . . . . ?
N9 C80 C77 C78 -163.3(3) . . . . ?
N9 C81 C82 C83 7.8(4) . . . . ?
N9 C81 C82 C87 -172.5(3) . . . . ?
N5 C49 C50 C51 174.6(3) . . . . ?
N5 C49 C54 C53 -174.9(3) . . . . ?
N6 C110 C111 C112 176.9(4) . . . . ?
N6 C110 C109 C108 -178.1(5) . . . . ?
N7 C89 C90 C91 177.5(4) . . . . ?
C41 N1 C40 N2 2.3(4) . . . . ?
C41 N1 C40 C37 -177.5(2) . . . . ?
C41 N3 C120 N2 1.6(4) . . . . ?
C41 N3 C120 C117 -179.3(2) . . . . ?
C41 C42 C47 C46 -176.1(3) . . . . ?
C41 C42 C43 C44 176.9(3) . . . . ?
C120 N2 C40 N1 -2.6(4) . . . . ?
C120 N2 C40 C37 177.3(2) . . . . ?
C120 N3 C41 N1 -1.8(4) . . . . ?
C120 N3 C41 C42 177.1(2) . . . . ?
C120 C117 C118 C119 178.3(3) . . . . ?
C120 C117 C116 C115 180.0(3) . . . . ?
N12 C123 C129 C128 -178.9(4) . . . . ?
N12 C123 C124 C126 175.9(5) . . . . ?
C37 C36 C35 C34 0.4(5) . . . . ?
C37 C38 C39 C34 -0.2(6) . . . . ?
C1 N10 C80 N9 -1.1(4) . . . . ?
C1 N10 C80 C77 180.0(3) . . . . ?
C1 N8 C81 N9 -0.7(4) . . . . ?
C1 N8 C81 C82 178.6(3) . . . . ?
C1 C2 C7 C6 -177.2(3) . . . . ?
C1 C2 C3 C4 177.1(3) . . . . ?
C40 N2 C120 N3 0.5(4) . . . . ?
C40 N2 C120 C117 -178.6(2) . . . . ?
C40 N1 C41 N3 0.0(4) . . . . ?
C40 N1 C41 C42 -178.9(2) . . . . ?
C40 C37 C36 C35 -178.2(3) . . . . ?
C40 C37 C38 C39 178.1(3) . . . . ?
C42 C47 C46 C45 -0.6(5) . . . . ?
C2 C7 C6 C5 0.9(5) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C80 N10 C1 N8 0.7(4) . . . . ?
C80 N10 C1 C2 -179.1(2) . . . . ?
C80 N9 C81 N8 0.4(4) . . . . ?
C80 N9 C81 C82 -178.9(3) . . . . ?
C80 C77 C76 C75 -176.9(3) . . . . ?
C80 C77 C78 C79 176.8(3) . . . . ?
C81 N8 C1 N10 0.1(4) . . . . ?
C81 N8 C1 C2 179.9(2) . . . . ?
C81 N9 C80 N10 0.6(4) . . . . ?
C81 N9 C80 C77 179.5(3) . . . . ?
C81 C82 C83 C84 -179.5(3) . . . . ?
C81 C82 C87 C86 178.7(3) . . . . ?
C117 C118 C119 C114 1.1(5) . . . . ?
C45 C44 C43 C42 -1.0(5) . . . . ?
C7 C2 C3 C4 -1.4(5) . . . . ?
C102 C101 C100 C99 -0.1(5) . . . . ?
C98 C99 C100 C101 0.3(5) . . . . ?
C49 N5 C48 C45 175.9(3) . . . . ?
C49 C54 C53 C52 -0.1(5) . . . . ?
C103 C102 C104 C107 51.2(3) . . . . ?
C103 C102 C104 C105 -71.1(3) . . . . ?
C103 C102 C104 C106 170.3(3) . . . . ?
C103 C102 C101 C100 -0.5(4) . . . . ?
C103 C98 C95 C92 -46.1(4) . . . . ?
C103 C98 C95 C97 75.6(3) . . . . ?
C103 C98 C95 C96 -164.7(3) . . . . ?
C103 C98 C99 C100 0.1(4) . . . . ?
C52 C55 C58 C63 -48.9(4) . . . . ?
C52 C55 C58 C59 132.8(3) . . . . ?
C52 C51 C50 C49 0.9(5) . . . . ?
C82 C83 C84 C85 -0.1(5) . . . . ?
C82 C87 C86 C85 1.7(5) . . . . ?
C6 C5 C4 C3 2.6(5) . . . . ?
C6 C5 C121 N12 -165.3(3) . . . . ?
C114 C115 C116 C117 2.3(6) . . . . ?
C92 C91 C90 C89 -1.4(7) . . . . ?
C47 C42 C43 C44 -0.2(5) . . . . ?
C118 C117 C116 C115 0.7(5) . . . . ?
C36 C37 C40 N2 -3.0(4) . . . . ?
C36 C37 C40 N1 176.9(3) . . . . ?
C36 C37 C38 C39 -1.0(5) . . . . ?
C55 C52 C51 C50 -176.8(3) . . . . ?
C55 C52 C53 C54 176.4(3) . . . . ?
C55 C58 C63 C62 -179.7(3) . . . . ?
C55 C58 C59 C60 179.2(3) . . . . ?
C119 C114 C113 N6 7.6(5) . . . . ?
C119 C114 C115 C116 -3.6(6) . . . . ?
C48 N5 C49 C50 -146.2(3) . . . . ?
C48 N5 C49 C54 32.5(5) . . . . ?
C48 C45 C44 C43 -175.6(3) . . . . ?
C48 C45 C46 C47 176.5(3) . . . . ?
C58 C63 C62 C64 176.3(3) . . . . ?
C58 C63 C62 C61 0.3(5) . . . . ?
C58 C59 C60 C61 0.6(6) . . . . ?
C44 C45 C48 N5 -10.2(5) . . . . ?
C44 C45 C46 C47 -0.6(5) . . . . ?
C3 C2 C7 C6 1.2(4) . . . . ?
C51 C52 C55 C58 120.4(3) . . . . ?
C51 C52 C55 C57 1.6(4) . . . . ?
C51 C52 C55 C56 -117.2(3) . . . . ?
C51 C52 C53 C54 -3.1(5) . . . . ?
C110 N6 C113 C114 175.1(3) . . . . ?
C110 C111 C112 C107 1.3(8) . . . . ?
C110 C109 C108 C107 1.9(11) . . . . ?
C63 C58 C59 C60 0.9(5) . . . . ?
C63 C62 C64 C67 48.5(7) . . . . ?
C63 C62 C64 C65 -79.4(4) . . . . ?
C63 C62 C64 C66 162.6(3) . . . . ?
C63 C62 C64 C5A 36.5(8) . . . . ?
C63 C62 C61 C60 1.2(5) . . . . ?
C50 C49 C54 C53 3.7(5) . . . . ?
C104 C102 C103 C98 -178.1(3) . . . . ?
C104 C102 C101 C100 178.5(3) . . . . ?
C104 C107 C112 C111 -179.6(4) . . . . ?
C104 C107 C108 C109 178.2(6) . . . . ?
C43 C42 C47 C46 1.0(5) . . . . ?
C46 C45 C48 N5 172.8(3) . . . . ?
C46 C45 C44 C43 1.4(5) . . . . ?
C77 C76 C75 C74 -0.2(5) . . . . ?
C77 C78 C79 C74 0.5(6) . . . . ?
C54 C49 C50 C51 -4.2(5) . . . . ?
C34 C33 N4 C30 -172.9(5) . . . . ?
C34 C33 N2A C13A -172.6(13) . . . . ?
C101 C102 C103 C98 1.0(4) . . . . ?
C101 C102 C104 C107 -127.8(3) . . . . ?
C101 C102 C104 C105 109.9(3) . . . . ?
C101 C102 C104 C106 -8.7(4) . . . . ?
C94 C89 C90 C91 -0.2(6) . . . . ?
C35 C34 C33 N4 14.3(7) . . . . ?
C35 C34 C33 N2A -25.0(13) . . . . ?
C35 C34 C39 C38 1.6(6) . . . . ?
C83 C82 C87 C86 -1.5(5) . . . . ?
C89 N7 C88 C85 178.4(3) . . . . ?
C89 C94 C93 C92 -0.2(5) . . . . ?
C62 C64 C67 C72 -129.6(12) . . . . ?
C62 C64 C67 C68 53.4(15) . . . . ?
C62 C64 C5A C7A 44(2) . . . . ?
C62 C64 C5A C4A -141.9(15) . . . . ?
C62 C61 C60 C59 -1.7(6) . . . . ?
C87 C82 C83 C84 0.8(5) . . . . ?
C4 C5 C6 C7 -2.8(5) . . . . ?
C4 C5 C121 N12 12.4(5) . . . . ?
C95 C98 C103 C102 177.9(3) . . . . ?
C95 C98 C99 C100 -178.5(3) . . . . ?
C95 C92 C93 C94 -178.5(3) . . . . ?
C95 C92 C91 C90 179.5(4) . . . . ?
C121 N12 C123 C129 34.1(6) . . . . ?
C121 N12 C123 C124 -147.6(4) . . . . ?
C121 C5 C6 C7 175.0(3) . . . . ?
C121 C5 C4 C3 -175.2(3) . . . . ?
C53 C52 C55 C58 -59.2(4) . . . . ?
C53 C52 C55 C57 -178.0(3) . . . . ?
C53 C52 C55 C56 63.2(4) . . . . ?
C53 C52 C51 C50 2.7(5) . . . . ?
C76 C77 C78 C79 -2.2(5) . . . . ?
C38 C37 C40 N2 177.9(3) . . . . ?
C38 C37 C40 N1 -2.3(4) . . . . ?
C38 C37 C36 C35 1.0(5) . . . . ?
C93 C92 C95 C98 120.3(3) . . . . ?
C93 C92 C95 C97 1.6(5) . . . . ?
C93 C92 C95 C96 -118.0(4) . . . . ?
C93 C92 C91 C90 2.1(6) . . . . ?
C93 C94 C89 N7 -176.4(3) . . . . ?
C93 C94 C89 C90 1.0(5) . . . . ?
C57 C55 C58 C63 73.1(3) . . . . ?
C57 C55 C58 C59 -105.2(3) . . . . ?
C84 C85 C86 C87 -1.0(5) . . . . ?
C84 C85 C88 N7 7.7(5) . . . . ?
C64 C62 C61 C60 -174.7(4) . . . . ?
C64 C67 C72 C71 -173.5(14) . . . . ?
C64 C67 C68 C69 175.3(11) . . . . ?
C64 C5A C4A C3A -174.9(16) . . . . ?
C86 C85 C84 C83 0.2(5) . . . . ?
C86 C85 C88 N7 -173.1(3) . . . . ?
C33 C34 C35 C36 178.0(3) . . . . ?
C33 C34 C39 C38 -178.1(3) . . . . ?
C33 N4 C30 C29 -133.7(7) . . . . ?
C33 N4 C30 C31 46.0(11) . . . . ?
C33 N2A C13A C12A 123(2) . . . . ?
C33 N2A C13A C9A -61(3) . . . . ?
C88 N7 C89 C94 -18.2(5) . . . . ?
C88 N7 C89 C90 164.3(4) . . . . ?
C88 C85 C84 C83 179.5(3) . . . . ?
C88 C85 C86 C87 179.8(3) . . . . ?
C99 C98 C103 C102 -0.8(4) . . . . ?
C99 C98 C95 C92 132.6(3) . . . . ?
C99 C98 C95 C97 -105.8(3) . . . . ?
C99 C98 C95 C96 14.0(4) . . . . ?
C113 N6 C110 C111 179.5(4) . . . . ?
C113 N6 C110 C109 -4.3(6) . . . . ?
C113 C114 C119 C118 -177.5(3) . . . . ?
C113 C114 C115 C116 175.7(4) . . . . ?
C59 C58 C63 C62 -1.3(5) . . . . ?
C115 C114 C119 C118 1.9(5) . . . . ?
C115 C114 C113 N6 -171.7(4) . . . . ?
C78 C77 C76 C75 2.1(5) . . . . ?
C39 C34 C35 C36 -1.6(5) . . . . ?
C39 C34 C33 N4 -166.0(5) . . . . ?
C39 C34 C33 N2A 154.6(12) . . . . ?
C67 C72 C71 C70 -2.3(17) . . . . ?
C20 C19 C18 C15 178.6(4) . . . . ?
C20 C19 C18 C23 -0.9(7) . . . . ?
C20 C21 C22 C23 -1.4(9) . . . . ?
C116 C117 C118 C119 -2.4(5) . . . . ?
C56 C55 C58 C63 -168.7(3) . . . . ?
C56 C55 C58 C59 13.0(4) . . . . ?
C123 N12 C121 C5 178.8(3) . . . . ?
C123 C129 C128 C127 2.2(6) . . . . ?
C123 C124 C126 C127 3.3(8) . . . . ?
C74 C73 N11 C70 -170.6(6) . . . . ?
C122 C28 C29 C30 1.6(9) . . . . ?
C122 C32 C31 C30 6.7(19) . . . . ?
C61 C62 C64 C67 -135.7(7) . . . . ?
C61 C62 C64 C65 96.4(4) . . . . ?
C61 C62 C64 C66 -21.6(5) . . . . ?
C61 C62 C64 C5A -147.7(8) . . . . ?
C75 C74 C79 C78 1.4(6) . . . . ?
C75 C74 C73 N11 -7.0(10) . . . . ?
C75 C74 C1A N1A -164.2(8) . . . . ?
N4 C30 C29 C28 179.1(7) . . . . ?
N4 C30 C31 C32 176.8(10) . . . . ?
C79 C74 C75 C76 -1.6(6) . . . . ?
C79 C74 C73 N11 172.8(6) . . . . ?
C79 C74 C1A N1A 8.0(14) . . . . ?
C24 C20 C19 C18 174.4(4) . . . . ?
C24 C20 C21 C22 -173.0(5) . . . . ?
C24 C122 C28 C29 177.4(5) . . . . ?
C24 C122 C32 C31 179.2(8) . . . . ?
C24 C122 C11A C12A 177(2) . . . . ?
C24 C122 C10A C9A -177.8(13) . . . . ?
C91 C92 C95 C98 -56.9(4) . . . . ?
C91 C92 C95 C97 -175.6(3) . . . . ?
C91 C92 C95 C96 64.8(4) . . . . ?
C91 C92 C93 C94 -1.3(5) . . . . ?
C19 C20 C24 C122 44.8(5) . . . . ?
C19 C20 C24 C25 -80.4(5) . . . . ?
C19 C20 C24 C26 165.6(4) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C19 C18 C15 C127 -49.3(6) . . . . ?
C19 C18 C15 C17 -172.8(5) . . . . ?
C19 C18 C15 C16 70.4(6) . . . . ?
C19 C18 C23 C22 -0.4(8) . . . . ?
C65 C64 C67 C72 -7.8(17) . . . . ?
C65 C64 C67 C68 175.2(11) . . . . ?
C65 C64 C5A C7A 161.2(15) . . . . ?
C65 C64 C5A C4A -24.8(19) . . . . ?
C111 C110 C109 C108 -1.8(9) . . . . ?
C112 C107 C104 C102 -124.1(4) . . . . ?
C112 C107 C104 C105 -3.7(5) . . . . ?
C112 C107 C104 C106 114.2(4) . . . . ?
C112 C107 C108 C109 -0.3(9) . . . . ?
C129 C123 C124 C126 -5.7(7) . . . . ?
C129 C128 C127 C15 174.6(4) . . . . ?
C129 C128 C127 C126 -4.7(7) . . . . ?
C18 C23 C22 C21 1.5(10) . . . . ?
C128 C127 C15 C18 -58.5(6) . . . . ?
C128 C127 C15 C17 68.4(6) . . . . ?
C128 C127 C15 C16 -175.2(4) . . . . ?
C128 C127 C126 C124 2.0(8) . . . . ?
C73 C74 C75 C76 178.2(5) . . . . ?
C73 C74 C79 C78 -178.4(5) . . . . ?
C73 N11 C70 C69 -149.6(8) . . . . ?
C73 N11 C70 C71 36.4(11) . . . . ?
C2' C7' C6' C5' 2.5(16) . . . . ?
C2' C3' C4' C5' -5(2) . . . . ?
C66 C64 C67 C72 110.6(13) . . . . ?
C66 C64 C67 C68 -66.4(14) . . . . ?
C66 C64 C5A C7A -83.5(18) . . . . ?
C66 C64 C5A C4A 90.5(17) . . . . ?
C21 C20 C24 C122 -142.3(4) . . . . ?
C21 C20 C24 C25 92.5(5) . . . . ?
C21 C20 C24 C26 -21.5(6) . . . . ?
C21 C20 C19 C18 1.0(6) . . . . ?
C109 C110 C111 C112 0.3(7) . . . . ?
C72 C67 C68 C69 -1.9(19) . . . . ?
C72 C71 C70 N11 173.4(9) . . . . ?
C72 C71 C70 C69 -0.8(14) . . . . ?
C7' C2' C3' C4' 3.8(13) . . . . ?
C7' C6' C5' C4' -3(2) . . . . ?
C124 C123 C129 C128 2.9(6) . . . . ?
C108 C107 C104 C102 57.6(5) . . . . ?
C108 C107 C104 C105 178.0(4) . . . . ?
C108 C107 C104 C106 -64.1(5) . . . . ?
C108 C107 C112 C111 -1.2(8) . . . . ?
C15 C18 C23 C22 -179.9(5) . . . . ?
C15 C127 C126 C124 -177.3(5) . . . . ?
C126 C127 C15 C18 120.8(6) . . . . ?
C126 C127 C15 C17 -112.3(6) . . . . ?
C126 C127 C15 C16 4.1(7) . . . . ?
C23 C18 C15 C127 130.1(5) . . . . ?
C23 C18 C15 C17 6.6(8) . . . . ?
C23 C18 C15 C16 -110.1(6) . . . . ?
C28 C122 C24 C20 58.8(5) . . . . ?
C28 C122 C24 C25 -178.7(5) . . . . ?
C28 C122 C24 C26 -63.8(6) . . . . ?
C28 C122 C32 C31 -5.3(16) . . . . ?
C29 C30 C31 C32 -3.6(15) . . . . ?
C32 C122 C24 C20 -125.6(9) . . . . ?
C32 C122 C24 C25 -3.1(10) . . . . ?
C32 C122 C24 C26 111.8(10) . . . . ?
C32 C122 C28 C29 1.4(10) . . . . ?
C31 C30 C29 C28 -0.5(11) . . . . ?
C1' C2' C7' C6' -178.2(8) . . . . ?
C1' C2' C3' C4' 179.4(10) . . . . ?
C3' C2' C7' C6' -2.7(11) . . . . ?
C68 C67 C72 C71 3.6(19) . . . . ?
C68 C69 C70 N11 -171.7(8) . . . . ?
C68 C69 C70 C71 2.4(14) . . . . ?
C6' C5' C4' C3' 4(2) . . . . ?
C70 C69 C68 C67 -1.2(17) . . . . ?
N1A C2A C6A C7A -177.0(9) . . . . ?
N1A C2A C3A C4A 179.2(11) . . . . ?
C1A C74 C75 C76 172.2(5) . . . . ?
C1A C74 C79 C78 -170.0(7) . . . . ?
C1A N1A C2A C6A 36.9(13) . . . . ?
C1A N1A C2A C3A -143.0(10) . . . . ?
C2A N1A C1A C74 -179.5(7) . . . . ?
C2A C6A C7A C5A -4.2(19) . . . . ?
C6A C2A C3A C4A -0.8(15) . . . . ?
C6A C7A C5A C64 177.4(13) . . . . ?
C6A C7A C5A C4A 3(2) . . . . ?
C7A C5A C4A C3A -1(2) . . . . ?
C5A C4A C3A C2A -0.3(19) . . . . ?
C3A C2A C6A C7A 3.0(15) . . . . ?
N2A C13A C12A C11A 166(3) . . . . ?
N2A C13A C9A C10A -170.2(18) . . . . ?
C13A C12A C11A C122 1(4) . . . . ?
C13A C9A C10A C122 8(3) . . . . ?
C12A C13A C9A C10A 6(3) . . . . ?
C11A C122 C24 C20 -149.8(16) . . . . ?
C11A C122 C24 C25 -27.3(16) . . . . ?
C11A C122 C24 C26 87.6(16) . . . . ?
C11A C122 C10A C9A -15(3) . . . . ?
C9A C13A C12A C11A -10(3) . . . . ?
C10A C122 C24 C20 11.6(14) . . . . ?
C10A C122 C24 C25 134.2(14) . . . . ?
C10A C122 C24 C26 -110.9(14) . . . . ?
C10A C122 C11A C12A 11(3) . . . . ?
C8' C9' C10' C11' -140(3) . . . . ?
C13' C14' C9' C8' 137(3) . . . . ?
C13' C14' C9' C10' 0.0 . . . . ?
C14' C13' C12' C11' 0.0 . . . . ?
C14' C9' C10' C11' 0.0 . . . . ?
C9' C10' C11' C12' 0.0 . . . . ?
C10' C11' C12' C13' 0.0 . . . . ?
C12' C13' C14' C9' 0.0 . . . . ?
C6'A C7'A C2'A C3'A 0.0 . . . . ?
C6'A C7'A C2'A C1'A -162(3) . . . . ?
C7'A C6'A C5'A C4'A 0.0 . . . . ?
C7'A C2'A C3'A C4'A 0.0 . . . . ?
C2'A C3'A C4'A C5'A 0.0 . . . . ?
C3'A C4'A C5'A C6'A 0.0 . . . . ?
C5'A C6'A C7'A C2'A 0.0 . . . . ?
C1'A C2'A C3'A C4'A 162(3) . . . . ?
C8 C9 C10 C11 8(8) . . . . ?
C9 C8 C13 C12 -38(7) . . . . ?
C9 C10 C11 C12 -10(6) . . . . ?
C9 C10 C11 C14 148(7) . . . . ?
C10 C11 C12 C13 -13(6) . . . . ?
C11 C12 C13 C8 38(8) . . . . ?
C13 C8 C9 C10 15(7) . . . . ?
C14 C11 C12 C13 -171(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.058 0.161 -0.022 40.3 3.3 ?
2 -0.058 0.339 0.478 40.3 3.2 ?
3 0.058 0.661 0.522 40.3 3.3 ?
4 0.058 0.839 0.022 40.3 3.2 ?
5 0.174 0.004 0.381 14.4 0.3 ?
6 0.174 0.496 0.881 14.4 0.4 ?
7 0.500 0.500 0.500 13.7 0.0 ?
8 0.500 0.000 0.000 13.7 0.0 ?
9 0.826 0.504 0.119 14.4 0.3 ?
10 0.826 0.996 0.619 14.4 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.621
_oxdiff_exptl_absorpt_empirical_full_min 0.561
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FPOC-7
_database_code_depnum_ccdc_archive 'CCDC 2223963'
loop_
_audit_author_name
_audit_author_address
FPOC-g
;JINAN University
China
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-11-05
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H102 N12, 2(C10 H14 O), O'
_chemical_formula_sum            'C140 H130 N12 O3'
_chemical_formula_weight         2028.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   34.8646(9)
_cell_length_b                   15.7228(5)
_cell_length_c                   44.3410(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24306.4(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6514
_cell_measurement_temperature    99.94(19)
_cell_measurement_theta_max      67.2350
_cell_measurement_theta_min      3.0900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             8624
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            74884
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.535
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.94(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 114.00   0.50    2.00    --   42.30  77.00-150.00   56
  2  ω     91.00 117.00   0.50    2.00    --   42.30  77.00 120.00   52
  3  ω    -24.00  25.00   0.50    2.00    --   42.30 -82.00 -30.00   98
  4  ω    -24.00  74.00   0.50    2.00    --   42.30 -82.00-150.00  196
  5  ω     29.00  67.00   0.50    4.00    --  101.60 -82.00 -30.00   76
  6  ω     70.00 127.00   0.50    4.00    --  101.60 -82.00 -30.00  114
  7  ω    108.00 133.00   0.50    4.00    --  101.60 -50.00-120.00   50
  8  ω     40.00  66.00   0.50    4.00    --  101.60 -50.00-120.00   52
  9  ω     25.00 133.00   0.50    4.00    --  101.60 -64.00 -30.00  216
 10  ω     28.00 189.00   0.50    4.00    --  101.60   0.00-120.00  322
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0143875000
_diffrn_orient_matrix_UB_12      -0.0023044000
_diffrn_orient_matrix_UB_13      -0.0343145000
_diffrn_orient_matrix_UB_21      0.0136810000
_diffrn_orient_matrix_UB_22      0.0437194000
_diffrn_orient_matrix_UB_23      -0.0011016000
_diffrn_orient_matrix_UB_31      0.0959947000
_diffrn_orient_matrix_UB_32      -0.0058669000
_diffrn_orient_matrix_UB_33      0.0053357000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10574
_reflns_number_total             21391
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.371
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1501
_refine_ls_number_reflns         21391
_refine_ls_number_restraints     1412
_refine_ls_R_factor_all          0.2244
_refine_ls_R_factor_gt           0.1526
_refine_ls_restrained_S_all      1.575
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3992
_refine_ls_wR_factor_ref         0.4442
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16'-C15'
 1.37 with sigma of 0.01
 C15'-C14' = C14'-C19'
 1.42 with sigma of 0.01
 C20'-C16'
 1.42 with sigma of 0.01
 C12'-C11'
 1.38 with sigma of 0.01
 C26'-C25' = C24'-C25'
 1.43 with sigma of 0.01
 C26'-C27' = C26'-C25'
 1.38 with sigma of 0.01
 C30'-C27'
 1.45 with sigma of 0.01
 C7'-C6'
 1.45 with sigma of 0.01
 C10'-C9'
 1.45 with sigma of 0.01
 C16'-C17'
 1.42 with sigma of 0.01
 O2'-C28'
 1.1 with sigma of 0.01
 C5'-C4'
 1.54 with sigma of 0.01
 C26-C24
 1.54 with sigma of 0.01
 C19'-C18'
 1.48 with sigma of 0.01
 C18'-C17'
 1.43 with sigma of 0.01
 C22'-C21'
 1.45 with sigma of 0.01
 C29'-C24'
 1.48 with sigma of 0.01
 O1'-C6'
 1.2 with sigma of 0.01
 C9'-C7'
 1.39 with sigma of 0.01
 C6'-C5' = C7'-C6'
 1.42 with sigma of 0.01
 C26'-C30'
 2.54 with sigma of 0.01
 C28'-C26'
 2.54 with sigma of 0.01
 C19'-C15'
 2.54 with sigma of 0.01
 C19'-C17'
 2.54 with sigma of 0.01
 C27'-O2'
 2.54 with sigma of 0.01
 C29'-O2'
 2.54 with sigma of 0.01
 C28'-C30'
 2.54 with sigma of 0.01
 C24'-C21'
 2.6 with sigma of 0.01
 O1'-C5'
 2.6 with sigma of 0.01
 C20'-C17'
 2.6 with sigma of 0.01
 C24'-C28'
 2.6 with sigma of 0.01
 O1'-C7'
 2.6 with sigma of 0.01
 C27'-C25'
 2.6 with sigma of 0.01
 C29'-C27'
 2.6 with sigma of 0.01
 C14'-O3'
 2.6 with sigma of 0.01
 C24'-C26'
 2.6 with sigma of 0.01
 C19'-C14'
 2.6 with sigma of 0.01
 C14'-C12'
 2.6 with sigma of 0.01
 C29'-C25'
 2.6 with sigma of 0.01
 C14'-C16'
 2.6 with sigma of 0.01
 C19'-C13'
 2.6 with sigma of 0.01
 C16'-C14'
 2.6 with sigma of 0.01
 C17'-C15'
 2.6 with sigma of 0.01
 C29'-C24' \\sim C29'-C28'
 with sigma of 0.02
3. Rigid bond restraints
 C7', C8'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2', C4'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C7' \\sim C8': within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C2' \\sim C4': within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(O3') = Uanis(C2)
Uanis(O2') = Uanis(C46)
5. Rigid body (RIGU) restrains
 C15', C12', C11', C19', C13', C14', C18', C17', C16', O3', C20'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C8', C2', C4', C1', C3', C10', C5', C6', C9', C7', O1'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C14', C15', C16', C17', C18', C19', C13', C12', C11', O3', C20'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C25', C28', C27', C29', O2', C30', C26', C24', C22', C23', C21'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C1', C2', C4', C3', C10', C5', C9', C6', C7', O1', C8'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C46, N3, C40, C119, N2, C37, N1, C116, C41, C38, C36, C115, C117, C42, C39,
 C35, C114, C118, C47, C43, C34, C113, C44, C33, C112, C45, N4, N5, C48, C30,
 C109, N6, C29, C31, C108, C110, C49, C28, C32, C107, C111, C54, C50, C27, C106,
  C53, C51, C24, C103, C52, C22, C25, C26, C104, C102, C105, C55, C23, C21,
 C101, C9DA, C58, C57, C56, C18, C20, C100, C98, C59, C63, C15, C19, C99, C95,
 C60, C62, C17, C16, C12, C92, C96, C97, C61, C64, C13, C11, C91, C93, C67, C66,
  C65, C14, C10, C90, C94, C68, C72, C9, C89, C69, C71, N8, N9, C70, C8, C88,
 N7, C5, C85, C73, C6, C4, C84, C86, C74, C7, C3, C83, C87, C79, C75, C2, C82,
 C78, C76, C1, C81, C77, N11, N12, N10, C80
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C12', C11', C19', C13', C14', C18', C15', C17', C16', O3', C20'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C21', C28', C27', C29', O2', C30', C26', C24', C25', C22', C23'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: C12'(0.5) C11'(0.5) H11A(0.5) H11B(0.5) C28'(0.5) C27'(0.5)
 C30'(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C19'(0.5) H19'(0.5) C22'(0.5)
 C13'(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C14'(0.5) H14A(0.5) H14B(0.5)
 C29'(0.5) H29A(0.5) H29B(0.5) C23'(0.5) H23A(0.5) H23B(0.5) C16'(0.5) O3'(0.5)
 C24'(0.5) H24'(0.5) C15'(0.5) C18'(0.5) H18A(0.5) H18B(0.5) C25'(0.5)
 H25D(0.5) H25E(0.5) C21'(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C20'(0.5)
 H20A(0.5) H20B(0.5) H20C(0.5) C17'(0.5) H17'(0.5) O2'(0.5) C26'(0.5) H26'(0.5)
7.a Ternary CH refined with riding coordinates:
 C4'(H4'), C19'(H19'), C24'(H24')
7.b Secondary CH2 refined with riding coordinates:
 C10'(H10G,H10H), C5'(H5'A,H5'B), C14'(H14A,H14B), C29'(H29A,H29B), C18'(H18A,
 H18B), C25'(H25D,H25E)
7.c Aromatic/amide H refined with riding coordinates:
 C114(H114), C6(H6), C115(H115), C112(H112), C3(H3), C38(H38), C117(H117),
 C39(H39), C47(H47), C4(H4), C43(H43), C107(H107), C59(H59), C108(H108), C7(H7),
  C48(H48), C83(H83), C44(H44), C87(H87), C118(H118), C8(H8), C35(H35),
 C88(H88), C36(H36), C78(H78), C84(H84), C86(H86), C111(H111), C9DA(H9DA),
 C76(H76), C46(H46), C110(H110), C79(H79), C68(H68), C75(H75), C63(H63),
 C69(H69), C53(H53), C62(H62), C73(H73), C33(H33), C54(H54), C61(H61), C91(H91),
  C90(H90), C94(H94), C93(H93), C50(H50), C51(H51), C14(H14), C72(H72),
 C71(H71), C101(H101), C10(H10), C29(H29), C13(H13), C99(H99), C11(H11),
 C100(H100), C9'(H9'), C23(H23), C31(H31), C32(H32), C28(H28), C19(H19),
 C20(H20), C21(H21), C17'(H17'), C26'(H26')
7.d X=CH2 refined with riding coordinates:
 C1'(H1'A,H1'B), C11'(H11A,H11B), C23'(H23A,H23B)
7.e Idealised Me refined as rotating group:
 C104(H10A,H10B,H10C), C57(H57A,H57B,H57C), C105(H10D,H10E,H10F), C56(H56A,
 H56B,H56C), C66(H66A,H66B,H66C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C),
 C65(H65A,H65B,H65C), C3'(H3'A,H3'B,H3'C), C8'(H8'A,H8'B,H8'C), C17(H17A,H17B,
 H17C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C30'(H30A,H30B,H30C), C13'(H13A,H13B,H13C), C21'(H21A,H21B,H21C), C20'(H20A,
 H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N -0.69607(11) -0.2942(3) -0.54173(11) 0.0560(10) Uani 1 1 d . . . . .
N2 N -0.76380(11) -0.3012(3) -0.54019(11) 0.0539(10) Uani 1 1 d . . . . .
N11 N -0.72626(11) -0.5074(3) -0.51635(11) 0.0569(10) Uani 1 1 d . . . . .
N12 N -0.79350(11) -0.5186(3) -0.52471(11) 0.0571(10) Uani 1 1 d . . . . .
N1 N -0.72972(11) -0.2270(3) -0.50221(10) 0.0541(10) Uani 1 1 d . . . . .
N10 N -0.76942(12) -0.4449(3) -0.48175(11) 0.0610(11) Uani 1 1 d . . . . .
N5 N -0.52384(12) -0.1559(3) -0.47335(12) 0.0651(12) Uani 1 1 d . . . . .
N6 N -0.93493(13) -0.1390(4) -0.47826(12) 0.0721(14) Uani 1 1 d . . . . .
N9 N -0.60566(14) -0.3081(4) -0.39891(12) 0.0752(14) Uani 1 1 d . . . . .
C40 C -0.72997(13) -0.3194(3) -0.55301(13) 0.0530(11) Uani 1 1 d . . . . .
C116 C -0.66127(13) -0.2217(3) -0.50227(13) 0.0537(11) Uani 1 1 d . . . . .
C119 C -0.69770(13) -0.2498(3) -0.51618(13) 0.0525(11) Uani 1 1 d . . . . .
C41 C -0.76242(13) -0.2544(3) -0.51529(13) 0.0530(11) Uani 1 1 d . . . . .
C42 C -0.79898(13) -0.2272(3) -0.50129(13) 0.0529(11) Uani 1 1 d . . . . .
C37 C -0.73030(13) -0.3672(3) -0.58141(13) 0.0531(11) Uani 1 1 d . . . . .
C1 C -0.75672(14) -0.5354(3) -0.53199(13) 0.0564(11) Uani 1 1 d . . . . .
C80 C -0.79806(14) -0.4733(3) -0.49931(14) 0.0588(12) Uani 1 1 d . . . . .
C82 C -0.70124(15) -0.4324(4) -0.47349(13) 0.0573(11) Uani 1 1 d . . . . .
C113 C -0.59222(14) -0.1748(4) -0.47585(13) 0.0588(12) Uani 1 1 d . . . . .
C81 C -0.73412(14) -0.4639(4) -0.49107(13) 0.0564(11) Uani 1 1 d . . . . .
C34 C -0.73236(16) -0.4525(4) -0.63707(14) 0.0637(13) Uani 1 1 d . . . . .
C114 C -0.59211(15) -0.2149(4) -0.50321(14) 0.0629(14) Uani 1 1 d . . . . .
H114 H -0.568512 -0.226052 -0.513152 0.075 Uiso 1 1 calc R U . . .
N7 N -0.95317(14) -0.3498(4) -0.43489(17) 0.0956(19) Uani 1 1 d . . . . .
C6 C -0.76804(16) -0.6564(4) -0.60510(15) 0.0669(14) Uani 1 1 d . . . . .
H6 H -0.787983 -0.677852 -0.617557 0.080 Uiso 1 1 calc R U . . .
C5 C -0.73002(16) -0.6668(4) -0.61421(14) 0.0618(12) Uani 1 1 d . . . . .
C115 C -0.62641(14) -0.2392(4) -0.51644(14) 0.0622(14) Uani 1 1 d . . . . .
H115 H -0.626187 -0.267932 -0.535282 0.075 Uiso 1 1 calc R U . . .
C112 C -0.55632(14) -0.1499(4) -0.46055(14) 0.0632(14) Uani 1 1 d . . . . .
H112 H -0.557554 -0.128769 -0.440507 0.076 Uiso 1 1 calc R U . . .
C58 C -1.08305(14) -0.0246(4) -0.40159(15) 0.0674(12) Uani 1 1 d . . . . .
C3 C -0.71024(16) -0.5968(4) -0.56833(14) 0.0622(13) Uani 1 1 d . . . . .
H3 H -0.690108 -0.577334 -0.555644 0.075 Uiso 1 1 calc R U . . .
C38 C -0.76540(14) -0.3903(4) -0.59490(14) 0.0602(13) Uani 1 1 d . . . . .
H38 H -0.788787 -0.377444 -0.584899 0.072 Uiso 1 1 calc R U . . .
C117 C -0.66104(14) -0.1787(4) -0.47510(13) 0.0590(12) Uani 1 1 d . . . . .
H117 H -0.684678 -0.164932 -0.465634 0.071 Uiso 1 1 calc R U . . .
C39 C -0.76630(16) -0.4309(4) -0.62208(14) 0.0638(13) Uani 1 1 d . . . . .
H39 H -0.790309 -0.444602 -0.630960 0.077 Uiso 1 1 calc R U . . .
C45 C -0.86827(16) -0.1724(4) -0.47713(14) 0.0667(14) Uani 1 1 d . . . . .
C47 C -0.79965(16) -0.1852(4) -0.47396(15) 0.0686(15) Uani 1 1 d . . . . .
H47 H -0.776318 -0.174751 -0.463529 0.082 Uiso 1 1 calc R U . . .
C2 C -0.7485(2) -0.5838(5) -0.55962(18) 0.0901(16) Uani 1 1 d . . . . .
C4 C -0.70145(16) -0.6372(4) -0.59482(14) 0.0636(13) Uani 1 1 d . . . . .
H4 H -0.675298 -0.645225 -0.600119 0.076 Uiso 1 1 calc R U . . .
C109 C -0.49114(14) -0.1359(4) -0.45511(14) 0.0647(14) Uani 1 1 d . . . . .
C43 C -0.83329(14) -0.2414(4) -0.51644(14) 0.0665(15) Uani 1 1 d . . . . .
H43 H -0.833388 -0.270257 -0.535275 0.080 Uiso 1 1 calc R U . . .
C106 C -0.42737(15) -0.1154(4) -0.41758(14) 0.0647(13) Uani 1 1 d . . . . .
C49 C -0.96840(15) -0.1022(4) -0.46598(14) 0.0677(14) Uani 1 1 d . . . . .
C107 C -0.42786(15) -0.1765(4) -0.43958(14) 0.0672(15) Uani 1 1 d . . . . .
H107 H -0.406125 -0.212258 -0.441982 0.081 Uiso 1 1 calc R U . . .
C59 C -1.08411(14) -0.1136(4) -0.39911(15) 0.0679(13) Uani 1 1 d . . . . .
H59 H -1.079644 -0.147058 -0.416595 0.081 Uiso 1 1 calc R U . . .
C108 C -0.45930(14) -0.1876(4) -0.45853(15) 0.0661(14) Uani 1 1 d . . . . .
H108 H -0.458905 -0.230376 -0.473679 0.079 Uiso 1 1 calc R U . . .
C85 C -0.63744(16) -0.3792(4) -0.43986(13) 0.0615(12) Uani 1 1 d . . . . .
C7 C -0.77764(16) -0.6154(4) -0.57819(15) 0.0664(13) Uani 1 1 d . . . . .
H7 H -0.803761 -0.609119 -0.572535 0.080 Uiso 1 1 calc R U . . .
C48 C -0.90397(16) -0.1381(4) -0.46394(15) 0.0711(16) Uani 1 1 d . . . . .
H48 H -0.903436 -0.114948 -0.444161 0.085 Uiso 1 1 calc R U . . .
C83 C -0.66430(15) -0.4518(4) -0.48259(15) 0.0684(15) Uani 1 1 d . . . . .
H83 H -0.660294 -0.484409 -0.500348 0.082 Uiso 1 1 calc R U . . .
C44 C -0.86743(15) -0.2131(4) -0.50379(15) 0.0706(16) Uani 1 1 d . . . . .
H44 H -0.890805 -0.222752 -0.514253 0.085 Uiso 1 1 calc R U . . .
C87 C -0.70623(16) -0.3860(4) -0.44742(14) 0.0681(14) Uani 1 1 d . . . . .
H87 H -0.731359 -0.372378 -0.440697 0.082 Uiso 1 1 calc R U . . .
C118 C -0.62715(14) -0.1557(4) -0.46153(14) 0.0610(13) Uani 1 1 d . . . . .
H118 H -0.627336 -0.127040 -0.442660 0.073 Uiso 1 1 calc R U . . .
C8 C -0.72043(18) -0.7043(4) -0.64302(14) 0.0694(14) Uani 1 1 d . . . . .
H8 H -0.739231 -0.736102 -0.653669 0.083 Uiso 1 1 calc R U . . .
C77 C -0.83733(15) -0.4515(4) -0.48991(14) 0.0631(13) Uani 1 1 d . . . . .
C35 C -0.69815(17) -0.4306(4) -0.62355(15) 0.0696(15) Uani 1 1 d . . . . .
H35 H -0.674816 -0.444609 -0.633440 0.084 Uiso 1 1 calc R U . . .
C88 C -0.60352(17) -0.3530(4) -0.42239(14) 0.0685(15) Uani 1 1 d . . . . .
H88 H -0.578918 -0.370718 -0.429118 0.082 Uiso 1 1 calc R U . . .
C36 C -0.69659(14) -0.3892(4) -0.59628(14) 0.0619(13) Uani 1 1 d . . . . .
H36 H -0.672460 -0.375602 -0.587578 0.074 Uiso 1 1 calc R U . . .
C103 C -0.39441(16) -0.1043(4) -0.39499(16) 0.0736(13) Uani 1 1 d . . . . .
C52 C -1.03689(15) -0.0290(4) -0.44489(15) 0.0680(14) Uani 1 1 d . . . . .
C55 C -1.07374(16) 0.0132(4) -0.43226(15) 0.0728(13) Uani 1 1 d . . . . .
C78 C -0.86929(15) -0.4773(4) -0.50669(15) 0.0666(14) Uani 1 1 d . . . . .
H78 H -0.865867 -0.510416 -0.524405 0.080 Uiso 1 1 calc R U . . .
C84 C -0.63270(16) -0.4235(4) -0.46573(14) 0.0682(15) Uani 1 1 d . . . . .
H84 H -0.607495 -0.435657 -0.472629 0.082 Uiso 1 1 calc R U . . .
C89 C -0.57152(17) -0.2918(5) -0.38162(14) 0.0742(15) Uani 1 1 d . . . . .
C86 C -0.67426(16) -0.3589(4) -0.43078(14) 0.0685(15) Uani 1 1 d . . . . .
H86 H -0.677966 -0.326140 -0.413017 0.082 Uiso 1 1 calc R U . . .
C74 C -0.91140(15) -0.4080(4) -0.47101(16) 0.0719(15) Uani 1 1 d . . . . .
C111 C -0.45844(16) -0.0610(4) -0.41600(16) 0.0760(18) Uani 1 1 d . . . . .
H111 H -0.457884 -0.015295 -0.401993 0.091 Uiso 1 1 calc R U . . .
N4 N -0.76495(18) -0.5153(5) -0.67856(14) 0.107(2) Uani 1 1 d . . . . .
C9DA C -0.43722(16) -0.1659(5) -0.35525(14) 0.0723(14) Uani 1 1 d . . . . .
H9DA H -0.444881 -0.207021 -0.369740 0.087 Uiso 1 1 calc R U . . .
C76 C -0.84289(17) -0.4046(4) -0.46395(16) 0.0750(16) Uani 1 1 d . . . . .
H76 H -0.821342 -0.386923 -0.452435 0.090 Uiso 1 1 calc R U . . .
C46 C -0.8336(2) -0.1583(7) -0.4617(2) 0.116(2) Uani 1 1 d . . . . .
H46 H -0.833791 -0.130109 -0.442803 0.140 Uiso 1 1 calc R U . . .
C104 C -0.36636(15) -0.1806(4) -0.39652(15) 0.0708(16) Uani 1 1 d . . . . .
H10A H -0.354110 -0.182077 -0.416409 0.106 Uiso 1 1 calc R U . . .
H10B H -0.380536 -0.233591 -0.393232 0.106 Uiso 1 1 calc R U . . .
H10C H -0.346676 -0.174318 -0.380901 0.106 Uiso 1 1 calc R U . . .
C110 C -0.49064(16) -0.0713(4) -0.43440(16) 0.0783(18) Uani 1 1 d . . . . .
H110 H -0.511917 -0.033886 -0.432579 0.094 Uiso 1 1 calc R U . . .
C79 C -0.90620(15) -0.4545(4) -0.49747(16) 0.0727(15) Uani 1 1 d . . . . .
H79 H -0.927772 -0.470725 -0.509226 0.087 Uiso 1 1 calc R U . . .
C60 C -1.09140(16) -0.1537(5) -0.37225(16) 0.0743(13) Uani 1 1 d . . . . .
C68 C -1.05810(17) -0.3251(4) -0.41741(17) 0.0764(16) Uani 1 1 d . . . . .
H68 H -1.082505 -0.339799 -0.425379 0.092 Uiso 1 1 calc R U . . .
C102 C -0.41083(17) -0.1036(5) -0.36389(17) 0.0816(15) Uani 1 1 d . . . . .
C57 C -1.10802(16) -0.0014(5) -0.45287(16) 0.0787(17) Uani 1 1 d . . . . .
H57A H -1.112848 -0.062580 -0.454742 0.118 Uiso 1 1 calc R U . . .
H57B H -1.102609 0.022516 -0.472834 0.118 Uiso 1 1 calc R U . . .
H57C H -1.130686 0.026476 -0.444316 0.118 Uiso 1 1 calc R U . . .
C75 C -0.87920(16) -0.3831(5) -0.45455(17) 0.0825(18) Uani 1 1 d . . . . .
H75 H -0.882407 -0.350803 -0.436604 0.099 Uiso 1 1 calc R U . . .
C63 C -1.09035(16) 0.0216(5) -0.37536(16) 0.0764(15) Uani 1 1 d . . . . .
H63 H -1.090064 0.081988 -0.376151 0.092 Uiso 1 1 calc R U . . .
C69 C -1.02531(16) -0.3473(4) -0.43352(17) 0.0768(17) Uani 1 1 d . . . . .
H69 H -1.027433 -0.376564 -0.452179 0.092 Uiso 1 1 calc R U . . .
C53 C -1.03504(18) -0.0720(6) -0.47138(17) 0.092(2) Uani 1 1 d . . . . .
H53 H -1.057730 -0.077953 -0.483056 0.111 Uiso 1 1 calc R U . . .
C92 C -0.50880(17) -0.2646(5) -0.34252(14) 0.0788(15) Uani 1 1 d . . . . .
C70 C -0.98927(17) -0.3261(5) -0.42200(19) 0.092(2) Uani 1 1 d . . . . .
C62 C -1.0979(2) -0.0177(5) -0.34863(18) 0.0883(17) Uani 1 1 d . . . . .
H62 H -1.102934 0.015757 -0.331231 0.106 Uiso 1 1 calc R U . . .
C73 C -0.94984(17) -0.3823(4) -0.46053(19) 0.0811(18) Uani 1 1 d . . . . .
H73 H -0.971685 -0.390261 -0.473021 0.097 Uiso 1 1 calc R U . . .
C33 C -0.7337(2) -0.4948(5) -0.66594(16) 0.0838(18) Uani 1 1 d . . . . .
H33 H -0.710275 -0.507864 -0.675839 0.101 Uiso 1 1 calc R U . . .
C54 C -1.00142(17) -0.1076(5) -0.48199(17) 0.087(2) Uani 1 1 d . . . . .
H54 H -1.001438 -0.136257 -0.500842 0.104 Uiso 1 1 calc R U . . .
C9 C -0.67824(19) -0.7317(5) -0.68249(16) 0.0835(16) Uani 1 1 d . . . . .
C61 C -1.09829(18) -0.1060(5) -0.34635(17) 0.0818(16) Uani 1 1 d . . . . .
H61 H -1.103144 -0.133056 -0.327577 0.098 Uiso 1 1 calc R U . . .
C67 C -1.05634(18) -0.2828(5) -0.39048(18) 0.0841(18) Uani 1 1 d . . . . .
C64 C -1.09188(19) -0.2528(5) -0.37185(19) 0.0888(15) Uani 1 1 d . . . . .
C105 C -0.37242(19) -0.0232(5) -0.40354(19) 0.091(2) Uani 1 1 d . . . . .
H10D H -0.390233 0.024997 -0.404228 0.137 Uiso 1 1 calc R U . . .
H10E H -0.360521 -0.030673 -0.423389 0.137 Uiso 1 1 calc R U . . .
H10F H -0.352479 -0.012105 -0.388471 0.137 Uiso 1 1 calc R U . . .
C95 C -0.4781(2) -0.2495(6) -0.31861(15) 0.0952(16) Uani 1 1 d . . . . .
C91 C -0.51382(19) -0.3418(6) -0.35616(17) 0.0909(19) Uani 1 1 d . . . . .
H91 H -0.496359 -0.386711 -0.352055 0.109 Uiso 1 1 calc R U . . .
C90 C -0.54420(19) -0.3555(5) -0.37600(16) 0.0858(19) Uani 1 1 d . . . . .
H90 H -0.546461 -0.408875 -0.385898 0.103 Uiso 1 1 calc R U . . .
C94 C -0.56574(19) -0.2136(5) -0.36837(16) 0.0852(18) Uani 1 1 d . . . . .
H94 H -0.583451 -0.168922 -0.372146 0.102 Uiso 1 1 calc R U . . .
C93 C -0.53451(19) -0.1987(6) -0.34959(17) 0.091(2) Uani 1 1 d . . . . .
H93 H -0.530526 -0.143531 -0.341467 0.109 Uiso 1 1 calc R U . . .
C56 C -1.0665(2) 0.1083(5) -0.43015(19) 0.096(2) Uani 1 1 d . . . . .
H56A H -1.057942 0.129717 -0.449799 0.143 Uiso 1 1 calc R U . . .
H56B H -1.046578 0.119319 -0.415026 0.143 Uiso 1 1 calc R U . . .
H56C H -1.090200 0.137331 -0.424265 0.143 Uiso 1 1 calc R U . . .
C66 C -1.12974(18) -0.2806(5) -0.3866(2) 0.092(2) Uani 1 1 d . . . . .
H66A H -1.130213 -0.261399 -0.407675 0.138 Uiso 1 1 calc R U . . .
H66B H -1.151334 -0.255298 -0.375704 0.138 Uiso 1 1 calc R U . . .
H66C H -1.131800 -0.342708 -0.386000 0.138 Uiso 1 1 calc R U . . .
C98 C -0.45238(19) -0.1703(6) -0.32713(16) 0.0940(18) Uani 1 1 d . . . . .
C50 C -0.96999(19) -0.0584(7) -0.4390(2) 0.123(4) Uani 1 1 d . . . . .
H50 H -0.947244 -0.051885 -0.427397 0.148 Uiso 1 1 calc R U . . .
C51 C -1.00358(18) -0.0240(7) -0.42849(18) 0.117(3) Uani 1 1 d . . . . .
H51 H -1.003812 0.003848 -0.409474 0.140 Uiso 1 1 calc R U . . .
C14 C -0.6569(2) -0.6839(7) -0.70267(17) 0.101(2) Uani 1 1 d . . . . .
H14 H -0.648349 -0.628767 -0.697072 0.121 Uiso 1 1 calc R U . . .
C72 C -1.0206(2) -0.2613(7) -0.3794(2) 0.115(3) Uani 1 1 d . . . . .
H72 H -1.018430 -0.229895 -0.361224 0.138 Uiso 1 1 calc R U . . .
C12 C -0.6583(3) -0.7969(8) -0.7392(2) 0.120(3) Uani 1 1 d . . . . .
C71 C -0.9877(2) -0.2858(7) -0.3950(2) 0.126(4) Uani 1 1 d . . . . .
H71 H -0.963366 -0.273908 -0.386408 0.152 Uiso 1 1 calc R U . . .
C101 C -0.4007(2) -0.0423(6) -0.3421(2) 0.111(3) Uani 1 1 d . . . . .
H101 H -0.383545 0.002489 -0.347119 0.133 Uiso 1 1 calc R U . . .
C10 C -0.6885(3) -0.8135(7) -0.69065(19) 0.116(3) Uani 1 1 d . . . . .
H10 H -0.701874 -0.848794 -0.676800 0.139 Uiso 1 1 calc R U . . .
C29 C -0.7407(4) -0.5296(13) -0.7295(3) 0.199(6) Uani 1 1 d . . . . .
H29 H -0.722371 -0.486067 -0.725750 0.238 Uiso 1 1 calc R U . . .
C96 C -0.4511(2) -0.3245(7) -0.31544(18) 0.109(2) Uani 1 1 d . . . . .
H96A H -0.433908 -0.326713 -0.332926 0.163 Uiso 1 1 calc R U . . .
H96B H -0.465982 -0.377257 -0.314342 0.163 Uiso 1 1 calc R U . . .
H96C H -0.435848 -0.318078 -0.296997 0.163 Uiso 1 1 calc R U . . .
C13 C -0.6478(2) -0.7158(8) -0.73094(19) 0.115(2) Uani 1 1 d . . . . .
H13 H -0.634173 -0.681078 -0.744813 0.138 Uiso 1 1 calc R U . . .
C97 C -0.4993(3) -0.2387(9) -0.28820(16) 0.134(4) Uani 1 1 d . . . . .
H97A H -0.518126 -0.284513 -0.285838 0.201 Uiso 1 1 calc R U . . .
H97B H -0.512450 -0.183674 -0.287876 0.201 Uiso 1 1 calc R U . . .
H97C H -0.480718 -0.241213 -0.271633 0.201 Uiso 1 1 calc R U . . .
C65 C -1.0884(3) -0.2887(7) -0.3393(2) 0.121(3) Uani 1 1 d . . . . .
H65A H -1.111040 -0.272520 -0.327631 0.182 Uiso 1 1 calc R U . . .
H65B H -1.065325 -0.265478 -0.329720 0.182 Uiso 1 1 calc R U . . .
H65C H -1.086467 -0.350889 -0.340163 0.182 Uiso 1 1 calc R U . . .
C99 C -0.4417(3) -0.1074(8) -0.3061(2) 0.124(3) Uani 1 1 d . . . . .
H99 H -0.452635 -0.106697 -0.286470 0.149 Uiso 1 1 calc R U . . .
C11 C -0.6792(3) -0.8440(8) -0.7191(2) 0.140(4) Uani 1 1 d . . . . .
H11 H -0.687537 -0.899258 -0.724804 0.167 Uiso 1 1 calc R U . . .
C100 C -0.4155(3) -0.0476(9) -0.3144(2) 0.142(4) Uani 1 1 d . . . . .
H100 H -0.407234 -0.007663 -0.299637 0.171 Uiso 1 1 calc R U . . .
C2' C -0.7949(8) -0.5753(12) -0.3904(4) 0.224(5) Uani 1 1 d . U . . .
C7' C -0.6830(7) -0.6904(12) -0.3825(5) 0.281(7) Uani 1 1 d D U . . .
C4' C -0.7542(6) -0.6144(12) -0.3885(4) 0.225(5) Uani 1 1 d D U . . .
H4' H -0.749968 -0.601180 -0.410328 0.270 Uiso 1 1 calc R U . . .
C9' C -0.7078(6) -0.7532(15) -0.3926(4) 0.277(8) Uani 1 1 d D . . . .
H9' H -0.702150 -0.810849 -0.397107 0.333 Uiso 1 1 calc R U . . .
C1' C -0.7991(8) -0.5100(17) -0.4061(6) 0.343(14) Uani 1 1 d . . . . .
H1'A H -0.823628 -0.484332 -0.407893 0.411 Uiso 1 1 calc R U . . .
H1'B H -0.777671 -0.486034 -0.416315 0.411 Uiso 1 1 calc R U . . .
C3' C -0.8264(8) -0.613(2) -0.3747(5) 0.345(14) Uani 1 1 d . . . . .
H3'A H -0.818550 -0.627488 -0.354098 0.517 Uiso 1 1 calc R U . . .
H3'B H -0.834425 -0.664990 -0.385243 0.517 Uiso 1 1 calc R U . . .
H3'C H -0.847872 -0.572956 -0.374027 0.517 Uiso 1 1 calc R U . . .
C10' C -0.7451(7) -0.7093(12) -0.3945(4) 0.259(7) Uani 1 1 d D . . . .
H10G H -0.762335 -0.741498 -0.380976 0.311 Uiso 1 1 calc R U . . .
H10H H -0.754353 -0.720443 -0.415259 0.311 Uiso 1 1 calc R U . . .
C8' C -0.6428(7) -0.7417(15) -0.3807(4) 0.283(7) Uani 1 1 d . U . . .
H8'A H -0.622239 -0.702524 -0.374943 0.425 Uiso 1 1 calc R U . . .
H8'B H -0.637052 -0.766734 -0.400410 0.425 Uiso 1 1 calc R U . . .
H8'C H -0.644878 -0.787041 -0.365583 0.425 Uiso 1 1 calc R U . . .
C5' C -0.7159(5) -0.5738(15) -0.3807(8) 0.352(16) Uani 1 1 d D . . . .
H5'A H -0.715460 -0.522993 -0.393847 0.423 Uiso 1 1 calc R U . . .
H5'B H -0.720499 -0.551438 -0.360128 0.423 Uiso 1 1 calc R U . . .
O1' O -0.6434(6) -0.5554(14) -0.3786(7) 0.434(13) Uani 1 1 d D . . . .
C6' C -0.6749(6) -0.5989(11) -0.3796(6) 0.303(10) Uani 1 1 d D . . . .
C18 C -0.6700(3) -0.7654(10) -0.7936(2) 0.145(3) Uani 1 1 d . . . . .
C22 C -0.7279(3) -0.6927(12) -0.8065(2) 0.186(5) Uani 1 1 d . . . . .
C15 C -0.6490(3) -0.8271(10) -0.7713(2) 0.147(3) Uani 1 1 d . . . . .
C23 C -0.7074(3) -0.7437(11) -0.7883(2) 0.168(5) Uani 1 1 d . . . . .
H23 H -0.719455 -0.765853 -0.770794 0.201 Uiso 1 1 calc R U . . .
C24 C -0.7688(4) -0.6641(12) -0.7972(3) 0.241(6) Uani 1 1 d D . . . .
C27 C -0.7687(4) -0.6284(14) -0.7647(3) 0.218(6) Uani 1 1 d . . . . .
C31 C -0.7916(4) -0.6079(12) -0.7151(3) 0.206(6) Uani 1 1 d . . . . .
H31 H -0.811251 -0.620762 -0.700923 0.247 Uiso 1 1 calc R U . . .
C17 C -0.6062(3) -0.8259(11) -0.7760(2) 0.174(5) Uani 1 1 d . . . . .
H17A H -0.597176 -0.766941 -0.776601 0.261 Uiso 1 1 calc R U . . .
H17B H -0.600026 -0.854027 -0.795148 0.261 Uiso 1 1 calc R U . . .
H17C H -0.593574 -0.856100 -0.759423 0.261 Uiso 1 1 calc R U . . .
C16 C -0.6611(5) -0.9151(12) -0.7760(3) 0.207(5) Uani 1 1 d . . . . .
H16A H -0.649706 -0.936794 -0.794671 0.310 Uiso 1 1 calc R U . . .
H16B H -0.689141 -0.917447 -0.777522 0.310 Uiso 1 1 calc R U . . .
H16C H -0.652633 -0.950114 -0.758964 0.310 Uiso 1 1 calc R U . . .
C32 C -0.7925(4) -0.6496(14) -0.7435(3) 0.239(7) Uani 1 1 d . . . . .
H32 H -0.810765 -0.693357 -0.746995 0.287 Uiso 1 1 calc R U . . .
C28 C -0.7419(4) -0.5710(16) -0.7592(3) 0.258(7) Uani 1 1 d . . . . .
H28 H -0.723632 -0.556615 -0.774248 0.309 Uiso 1 1 calc R U . . .
C30 C -0.7652(3) -0.5528(9) -0.7073(2) 0.141(4) Uani 1 1 d . . . . .
N8 N -0.68690(15) -0.6952(4) -0.65431(12) 0.0754(13) Uani 1 1 d . . . . .
C19 C -0.6528(3) -0.7297(11) -0.8183(2) 0.164(4) Uani 1 1 d . . . . .
H19 H -0.626664 -0.741814 -0.822557 0.197 Uiso 1 1 calc R U . . .
C20 C -0.6731(4) -0.6762(12) -0.8372(3) 0.195(6) Uani 1 1 d . . . . .
H20 H -0.660583 -0.652245 -0.854212 0.234 Uiso 1 1 calc R U . . .
C21 C -0.7109(4) -0.6567(13) -0.8318(3) 0.210(6) Uani 1 1 d . . . . .
H21 H -0.724838 -0.620230 -0.844919 0.252 Uiso 1 1 calc R U . . .
C25 C -0.7937(4) -0.7542(16) -0.7968(4) 0.287(7) Uani 1 1 d . . . . .
H25A H -0.785532 -0.789085 -0.779635 0.430 Uiso 1 1 calc R U . . .
H25B H -0.789281 -0.785355 -0.815581 0.430 Uiso 1 1 calc R U . . .
H25C H -0.821134 -0.741226 -0.794833 0.430 Uiso 1 1 calc R U . . .
C26 C -0.7875(5) -0.5981(13) -0.8178(3) 0.307(9) Uani 1 1 d D . . . .
H26A H -0.787727 -0.619345 -0.838577 0.461 Uiso 1 1 calc R U . . .
H26B H -0.772932 -0.544885 -0.816894 0.461 Uiso 1 1 calc R U . . .
H26C H -0.813920 -0.587736 -0.811140 0.461 Uiso 1 1 calc R U . . .
C12' C -0.5605(8) -0.9585(13) -0.3558(6) 0.193(9) Uani 0.5 1 d D . P A -1
C11' C -0.5841(10) -0.969(2) -0.3804(7) 0.240(11) Uani 0.5 1 d D . P A -1
H11A H -0.573483 -0.980148 -0.399662 0.288 Uiso 0.5 1 calc R U P A -1
H11B H -0.611141 -0.964049 -0.378035 0.288 Uiso 0.5 1 calc R U P A -1
C28' C -0.6277(3) -0.5260(18) -0.2856(4) 0.190(9) Uani 0.5 1 d D . P . .
C27' C -0.6075(5) -0.513(3) -0.2522(4) 0.35(2) Uani 0.5 1 d D . P . .
C30' C -0.6360(7) -0.518(4) -0.2290(4) 0.41(4) Uani 0.5 1 d D . P . .
H30A H -0.661015 -0.502088 -0.237339 0.617 Uiso 0.5 1 calc R U P . .
H30B H -0.629285 -0.479530 -0.212516 0.617 Uiso 0.5 1 calc R U P . .
H30C H -0.637172 -0.576598 -0.221430 0.617 Uiso 0.5 1 calc R U P . .
C19' C -0.5747(7) -0.911(2) -0.3261(6) 0.299(14) Uani 0.5 1 d D . P A -1
H19' H -0.592818 -0.948061 -0.314427 0.359 Uiso 0.5 1 calc R U P A -1
C22' C -0.5383(11) -0.582(4) -0.3300(10) 0.321(18) Uani 0.5 1 d D . P . .
C13' C -0.5162(8) -0.9643(15) -0.3566(9) 0.255(14) Uani 0.5 1 d D . P A -1
H13A H -0.505690 -0.912449 -0.365653 0.383 Uiso 0.5 1 calc R U P A -1
H13B H -0.508488 -1.013689 -0.368661 0.383 Uiso 0.5 1 calc R U P A -1
H13C H -0.506417 -0.970520 -0.336017 0.383 Uiso 0.5 1 calc R U P A -1
C14' C -0.5212(7) -0.917(3) -0.3087(3) 0.37(2) Uani 0.5 1 d D . P A -1
H14A H -0.508771 -0.973159 -0.311557 0.449 Uiso 0.5 1 calc R U P A -1
H14B H -0.504252 -0.870847 -0.315908 0.449 Uiso 0.5 1 calc R U P A -1
C29' C -0.5992(5) -0.501(3) -0.3112(5) 0.313(17) Uani 0.5 1 d D . P . .
H29A H -0.607312 -0.531095 -0.329774 0.376 Uiso 0.5 1 calc R U P . .
H29B H -0.602309 -0.439316 -0.315097 0.376 Uiso 0.5 1 calc R U P . .
C23' C -0.5063(10) -0.568(2) -0.3342(12) 0.276(16) Uani 0.5 1 d . . P . .
H23A H -0.496391 -0.568993 -0.354151 0.331 Uiso 0.5 1 calc R U P . .
H23B H -0.489819 -0.554946 -0.317743 0.331 Uiso 0.5 1 calc R U P . .
C16' C -0.5716(9) -0.866(3) -0.2694(6) 0.44(3) Uani 0.5 1 d D . P A -1
O3' O -0.5302(2) -0.9437(7) -0.2515(2) 0.0901(16) Uani 0.5 1 d D . P A -1
C24' C -0.5569(5) -0.518(3) -0.3066(7) 0.285(16) Uani 0.5 1 d D . P . .
H24' H -0.548370 -0.465880 -0.317605 0.342 Uiso 0.5 1 calc R U P . .
C15' C -0.5353(10) -0.904(3) -0.2781(4) 0.49(3) Uani 0.5 1 d D . P A -1
C18' C -0.5726(16) -0.825(2) -0.3131(9) 0.40(2) Uani 0.5 1 d D . P A -1
H18A H -0.545208 -0.812859 -0.309092 0.484 Uiso 0.5 1 calc R U P A -1
H18B H -0.580949 -0.784717 -0.328974 0.484 Uiso 0.5 1 calc R U P A -1
C25' C -0.5419(4) -0.488(4) -0.2761(7) 0.45(4) Uani 0.5 1 d D . P . .
H25D H -0.530094 -0.431606 -0.278737 0.535 Uiso 0.5 1 calc R U P . .
H25E H -0.521379 -0.527821 -0.269595 0.535 Uiso 0.5 1 calc R U P . .
C21' C -0.5599(13) -0.600(3) -0.3572(9) 0.289(19) Uani 0.5 1 d D . P . .
H21A H -0.544773 -0.582965 -0.374882 0.434 Uiso 0.5 1 calc R U P . .
H21B H -0.584035 -0.568140 -0.356939 0.434 Uiso 0.5 1 calc R U P . .
H21C H -0.565291 -0.660978 -0.358235 0.434 Uiso 0.5 1 calc R U P . .
C20' C -0.5833(13) -0.911(4) -0.2427(12) 0.44(4) Uani 0.5 1 d D . P A -1
H20A H -0.611349 -0.916139 -0.242392 0.665 Uiso 0.5 1 calc R U P A -1
H20B H -0.574728 -0.880012 -0.224803 0.665 Uiso 0.5 1 calc R U P A -1
H20C H -0.571904 -0.968186 -0.242695 0.665 Uiso 0.5 1 calc R U P A -1
C17' C -0.5934(13) -0.803(2) -0.2862(6) 0.36(2) Uani 0.5 1 d D . P A -1
H17' H -0.613197 -0.764152 -0.281305 0.432 Uiso 0.5 1 calc R U P A -1
O2' O -0.6601(2) -0.5489(9) -0.2874(2) 0.116(2) Uani 0.5 1 d D . P . .
C26' C -0.5702(7) -0.483(4) -0.2517(7) 0.54(4) Uani 0.5 1 d D . P . .
H26' H -0.562132 -0.455258 -0.233698 0.644 Uiso 0.5 1 calc R U P . .
O1 O -0.6834(8) -0.6736(17) -0.2074(6) 0.475(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 C40 1.343(6) . ?
N3 C119 1.332(7) . ?
N2 C40 1.340(6) . ?
N2 C41 1.328(7) . ?
N11 C1 1.342(7) . ?
N11 C81 1.341(7) . ?
N12 C1 1.348(6) . ?
N12 C80 1.342(7) . ?
N1 C119 1.326(6) . ?
N1 C41 1.350(6) . ?
N10 C80 1.343(7) . ?
N10 C81 1.332(6) . ?
N5 C112 1.270(7) . ?
N5 C109 1.433(7) . ?
N6 C49 1.412(7) . ?
N6 C48 1.252(7) . ?
N9 C88 1.260(8) . ?
N9 C89 1.439(8) . ?
C40 C37 1.467(8) . ?
C116 C119 1.479(7) . ?
C116 C115 1.396(7) . ?
C116 C117 1.381(8) . ?
C41 C42 1.481(7) . ?
C42 C47 1.381(8) . ?
C42 C43 1.390(7) . ?
C37 C38 1.410(7) . ?
C37 C36 1.391(7) . ?
C1 C2 1.470(9) . ?
C80 C77 1.472(7) . ?
C82 C81 1.472(8) . ?
C82 C83 1.384(8) . ?
C82 C87 1.378(8) . ?
C113 C114 1.367(8) . ?
C113 C112 1.476(7) . ?
C113 C118 1.406(7) . ?
C34 C39 1.399(8) . ?
C34 C35 1.379(8) . ?
C34 C33 1.444(9) . ?
C114 H114 0.9500 . ?
C114 C115 1.386(7) . ?
N7 C70 1.432(8) . ?
N7 C73 1.252(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.395(8) . ?
C6 C7 1.396(9) . ?
C5 C4 1.395(8) . ?
C5 C8 1.446(9) . ?
C115 H115 0.9500 . ?
C112 H112 0.9500 . ?
C58 C59 1.404(9) . ?
C58 C55 1.519(9) . ?
C58 C63 1.395(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.403(9) . ?
C3 C4 1.370(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.364(8) . ?
C117 H117 0.9500 . ?
C117 C118 1.375(7) . ?
C39 H39 0.9500 . ?
C45 C48 1.477(8) . ?
C45 C44 1.345(9) . ?
C45 C46 1.404(9) . ?
C47 H47 0.9500 . ?
C47 C46 1.370(9) . ?
C2 C7 1.400(9) . ?
C4 H4 0.9500 . ?
C109 C108 1.384(8) . ?
C109 C110 1.370(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(8) . ?
C106 C107 1.368(8) . ?
C106 C103 1.534(8) . ?
C106 C111 1.382(8) . ?
C49 C54 1.355(8) . ?
C49 C50 1.383(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.392(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.372(9) . ?
C108 H108 0.9500 . ?
C85 C88 1.473(8) . ?
C85 C84 1.352(8) . ?
C85 C86 1.383(8) . ?
C7 H7 0.9500 . ?
C48 H48 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.404(8) . ?
C44 H44 0.9500 . ?
C87 H87 0.9500 . ?
C87 C86 1.403(8) . ?
C118 H118 0.9500 . ?
C8 H8 0.9500 . ?
C8 N8 1.280(8) . ?
C77 C78 1.400(8) . ?
C77 C76 1.380(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(8) . ?
C88 H88 0.9500 . ?
C36 H36 0.9500 . ?
C103 C104 1.549(9) . ?
C103 C102 1.493(10) . ?
C103 C105 1.536(10) . ?
C52 C55 1.550(8) . ?
C52 C53 1.357(9) . ?
C52 C51 1.372(9) . ?
C55 C57 1.522(9) . ?
C55 C56 1.521(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.397(8) . ?
C84 H84 0.9500 . ?
C89 C90 1.404(10) . ?
C89 C94 1.378(10) . ?
C86 H86 0.9500 . ?
C74 C79 1.394(9) . ?
C74 C75 1.395(9) . ?
C74 C73 1.475(8) . ?
C111 H111 0.9500 . ?
C111 C110 1.397(8) . ?
N4 C33 1.266(9) . ?
N4 C30 1.403(11) . ?
C9DA H9DA 0.9500 . ?
C9DA C102 1.398(10) . ?
C9DA C98 1.356(9) . ?
C76 H76 0.9500 . ?
C76 C75 1.375(8) . ?
C46 H46 0.9500 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C110 H110 0.9500 . ?
C79 H79 0.9500 . ?
C60 C61 1.393(9) . ?
C60 C64 1.558(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.392(8) . ?
C68 C67 1.368(10) . ?
C102 C101 1.409(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C75 H75 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.362(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.396(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(9) . ?
C92 C95 1.526(9) . ?
C92 C91 1.367(11) . ?
C92 C93 1.405(10) . ?
C70 C71 1.355(11) . ?
C62 H62 0.9500 . ?
C62 C61 1.392(11) . ?
C73 H73 0.9500 . ?
C33 H33 0.9500 . ?
C54 H54 0.9500 . ?
C9 C14 1.385(11) . ?
C9 C10 1.384(12) . ?
C9 N8 1.408(9) . ?
C61 H61 0.9500 . ?
C67 C64 1.562(9) . ?
C67 C72 1.381(10) . ?
C64 C66 1.537(10) . ?
C64 C65 1.553(11) . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C95 C98 1.580(12) . ?
C95 C96 1.516(12) . ?
C95 C97 1.547(10) . ?
C91 H91 0.9500 . ?
C91 C90 1.394(9) . ?
C90 H90 0.9500 . ?
C94 H94 0.9500 . ?
C94 C93 1.390(9) . ?
C93 H93 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C98 C99 1.410(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.371(10) . ?
C51 H51 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.386(12) . ?
C72 H72 0.9500 . ?
C72 C71 1.392(11) . ?
C12 C13 1.377(15) . ?
C12 C11 1.368(14) . ?
C12 C15 1.533(13) . ?
C71 H71 0.9500 . ?
C101 H101 0.9500 . ?
C101 C100 1.337(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(12) . ?
C29 H29 0.9500 . ?
C29 C28 1.470(16) . ?
C29 C30 1.354(17) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C13 H13 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C99 H99 0.9500 . ?
C99 C100 1.362(15) . ?
C11 H11 0.9500 . ?
C100 H100 0.9500 . ?
C2' C4' 1.55(3) . ?
C2' C1' 1.25(2) . ?
C2' C3' 1.43(3) . ?
C7' C9' 1.386(10) . ?
C7' C8' 1.62(3) . ?
C7' C6' 1.471(7) . ?
C4' H4' 1.0000 . ?
C4' C10' 1.55(3) . ?
C4' C5' 1.520(10) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.472(10) . ?
C1' H1'A 0.9500 . ?
C1' H1'B 0.9500 . ?
C3' H3'A 0.9803 . ?
C3' H3'B 0.9803 . ?
C3' H3'C 0.9803 . ?
C10' H10G 0.9900 . ?
C10' H10H 0.9900 . ?
C8' H8'A 0.9801 . ?
C8' H8'B 0.9801 . ?
C8' H8'C 0.9801 . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C5' C6' 1.485(9) . ?
O1' C6' 1.296(9) . ?
C18 C15 1.570(17) . ?
C18 C23 1.367(13) . ?
C18 C19 1.369(16) . ?
C22 C23 1.346(18) . ?
C22 C24 1.550(16) . ?
C22 C21 1.39(2) . ?
C15 C17 1.507(15) . ?
C15 C16 1.461(19) . ?
C23 H23 0.9500 . ?
C24 C27 1.548(16) . ?
C24 C25 1.66(3) . ?
C24 C26 1.529(10) . ?
C27 C32 1.30(2) . ?
C27 C28 1.32(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.419(15) . ?
C31 C30 1.311(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C32 H32 0.9500 . ?
C28 H28 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.379(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(17) . ?
C21 H21 0.9500 . ?
C25 H25A 0.9801 . ?
C25 H25B 0.9801 . ?
C25 H25C 0.9801 . ?
C26 H26A 0.9834 . ?
C26 H26B 0.9833 . ?
C26 H26C 0.9833 . ?
C12' C11' 1.374(10) . ?
C12' C19' 1.59(3) . ?
C12' C13' 1.55(3) . ?
C11' H11A 0.9500 . ?
C11' H11B 0.9500 . ?
C28' C27' 1.652(16) . ?
C28' C29' 1.560(14) . ?
C28' O2' 1.190(8) . ?
C27' C30' 1.429(9) . ?
C27' C26' 1.383(9) . ?
C30' H30A 0.9985 . ?
C30' H30B 1.0023 . ?
C30' H30C 1.0013 . ?
C19' H19' 1.0000 . ?
C19' C14' 2.022(7) . ?
C19' C18' 1.480(10) . ?
C22' C23' 1.15(4) . ?
C22' C24' 1.58(6) . ?
C22' C21' 1.453(10) . ?
C13' H13A 0.9804 . ?
C13' H13B 0.9804 . ?
C13' H13C 0.9804 . ?
C14' H14A 0.9900 . ?
C14' H14B 0.9900 . ?
C14' C15' 1.456(10) . ?
C29' H29A 0.9900 . ?
C29' H29B 0.9900 . ?
C29' C24' 1.514(9) . ?
C23' H23A 0.9500 . ?
C23' H23B 0.9500 . ?
C16' C15' 1.449(13) . ?
C16' C20' 1.440(13) . ?
C16' C17' 1.451(10) . ?
O3' C15' 1.35(2) . ?
C24' H24' 1.0000 . ?
C24' C25' 1.526(10) . ?
C18' H18A 0.9900 . ?
C18' H18B 0.9900 . ?
C18' C17' 1.437(10) . ?
C25' H25D 0.9900 . ?
C25' H25E 0.9900 . ?
C25' C26' 1.466(7) . ?
C21' H21A 1.0515 . ?
C21' H21B 1.0470 . ?
C21' H21C 1.0321 . ?
C20' H20A 1.1224 . ?
C20' H20B 1.0467 . ?
C20' H20C 1.1809 . ?
C17' H17' 0.9500 . ?
C26' H26' 0.9500 . ?

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
C119 N3 C40 115.7(4) . . ?
C41 N2 C40 116.1(4) . . ?
C1 N11 C81 115.9(4) . . ?
C80 N12 C1 114.7(5) . . ?
C119 N1 C41 115.1(5) . . ?
C81 N10 C80 115.6(5) . . ?
C112 N5 C109 116.2(5) . . ?
C48 N6 C49 120.8(5) . . ?
C88 N9 C89 119.4(5) . . ?
N3 C40 C37 118.5(4) . . ?
N2 C40 N3 123.6(5) . . ?
N2 C40 C37 117.8(4) . . ?
C115 C116 C119 120.1(5) . . ?
C117 C116 C119 121.0(5) . . ?
C117 C116 C115 118.9(5) . . ?
N3 C119 C116 118.3(4) . . ?
N1 C119 N3 125.1(4) . . ?
N1 C119 C116 116.6(5) . . ?
N2 C41 N1 124.4(5) . . ?
N2 C41 C42 118.5(4) . . ?
N1 C41 C42 117.1(5) . . ?
C47 C42 C41 121.4(5) . . ?
C47 C42 C43 119.1(5) . . ?
C43 C42 C41 119.5(5) . . ?
C38 C37 C40 120.2(5) . . ?
C36 C37 C40 121.9(5) . . ?
C36 C37 C38 117.9(5) . . ?
N11 C1 N12 124.4(5) . . ?
N11 C1 C2 116.5(5) . . ?
N12 C1 C2 119.1(5) . . ?
N12 C80 C77 118.2(5) . . ?
N10 C80 N12 125.1(5) . . ?
N10 C80 C77 116.7(5) . . ?
C83 C82 C81 119.8(5) . . ?
C87 C82 C81 121.6(5) . . ?
C87 C82 C83 118.6(5) . . ?
C114 C113 C112 121.8(5) . . ?
C114 C113 C118 120.1(5) . . ?
C118 C113 C112 118.1(5) . . ?
N11 C81 C82 117.1(5) . . ?
N10 C81 N11 124.2(5) . . ?
N10 C81 C82 118.7(5) . . ?
C39 C34 C33 120.4(6) . . ?
C35 C34 C39 117.7(6) . . ?
C35 C34 C33 121.9(6) . . ?
C113 C114 H114 120.0 . . ?
C113 C114 C115 120.0(5) . . ?
C115 C114 H114 120.0 . . ?
C73 N7 C70 123.4(6) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C7 C6 C5 121.9(5) . . ?
C6 C5 C8 121.5(5) . . ?
C4 C5 C6 117.4(6) . . ?
C4 C5 C8 121.0(5) . . ?
C116 C115 H115 119.8 . . ?
C114 C115 C116 120.4(6) . . ?
C114 C115 H115 119.8 . . ?
N5 C112 C113 122.1(6) . . ?
N5 C112 H112 118.9 . . ?
C113 C112 H112 119.0 . . ?
C59 C58 C55 117.7(6) . . ?
C63 C58 C59 116.7(6) . . ?
C63 C58 C55 125.6(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C2 121.1(6) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(5) . . ?
C39 C38 H38 119.5 . . ?
C116 C117 H117 119.4 . . ?
C118 C117 C116 121.1(5) . . ?
C118 C117 H117 119.5 . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 120.9(5) . . ?
C38 C39 H39 119.6 . . ?
C44 C45 C48 122.7(5) . . ?
C44 C45 C46 118.9(6) . . ?
C46 C45 C48 118.3(6) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.6(6) . . ?
C46 C47 H47 119.7 . . ?
C3 C2 C1 119.4(6) . . ?
C7 C2 C1 122.2(6) . . ?
C7 C2 C3 118.4(6) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.5(5) . . ?
C3 C4 H4 119.2 . . ?
C108 C109 N5 116.6(5) . . ?
C110 C109 N5 123.4(5) . . ?
C110 C109 C108 119.9(5) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(6) . . ?
C44 C43 H43 120.3 . . ?
C107 C106 C103 123.7(5) . . ?
C107 C106 C111 117.4(5) . . ?
C111 C106 C103 118.9(6) . . ?
C54 C49 N6 118.4(6) . . ?
C54 C49 C50 116.8(6) . . ?
C50 C49 N6 124.8(5) . . ?
C106 C107 H107 119.1 . . ?
C106 C107 C108 121.9(5) . . ?
C108 C107 H107 119.0 . . ?
C58 C59 H59 118.9 . . ?
C60 C59 C58 122.1(6) . . ?
C60 C59 H59 118.9 . . ?
C109 C108 C107 119.4(6) . . ?
C109 C108 H108 120.3 . . ?
C107 C108 H108 120.3 . . ?
C84 C85 C88 119.5(5) . . ?
C84 C85 C86 118.6(5) . . ?
C86 C85 C88 121.9(6) . . ?
C6 C7 C2 119.5(6) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.2 . . ?
N6 C48 C45 121.4(6) . . ?
N6 C48 H48 119.3 . . ?
C45 C48 H48 119.2 . . ?
C82 C83 H83 119.8 . . ?
C82 C83 C84 120.4(6) . . ?
C84 C83 H83 119.8 . . ?
C45 C44 C43 121.8(6) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C82 C87 H87 119.9 . . ?
C82 C87 C86 120.1(5) . . ?
C86 C87 H87 119.9 . . ?
C113 C118 H118 120.3 . . ?
C117 C118 C113 119.4(6) . . ?
C117 C118 H118 120.3 . . ?
C5 C8 H8 119.6 . . ?
N8 C8 C5 120.7(6) . . ?
N8 C8 H8 119.7 . . ?
C78 C77 C80 121.5(6) . . ?
C76 C77 C80 119.4(5) . . ?
C76 C77 C78 119.1(5) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 C34 122.3(5) . . ?
C36 C35 H35 118.8 . . ?
N9 C88 C85 122.9(6) . . ?
N9 C88 H88 118.5 . . ?
C85 C88 H88 118.5 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.1(5) . . ?
C35 C36 H36 119.9 . . ?
C106 C103 C104 110.9(5) . . ?
C102 C103 C106 108.5(5) . . ?
C102 C103 C104 106.8(6) . . ?
C102 C103 C105 114.4(6) . . ?
C105 C103 C106 107.9(6) . . ?
C105 C103 C104 108.5(5) . . ?
C53 C52 C55 124.4(5) . . ?
C53 C52 C51 116.6(6) . . ?
C51 C52 C55 119.0(6) . . ?
C58 C55 C52 109.5(5) . . ?
C58 C55 C57 108.1(5) . . ?
C57 C55 C52 111.7(5) . . ?
C56 C55 C58 111.4(6) . . ?
C56 C55 C52 107.7(5) . . ?
C56 C55 C57 108.4(6) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 C77 120.2(6) . . ?
C79 C78 H78 119.9 . . ?
C85 C84 C83 121.3(5) . . ?
C85 C84 H84 119.4 . . ?
C83 C84 H84 119.3 . . ?
C90 C89 N9 122.0(7) . . ?
C94 C89 N9 120.4(6) . . ?
C94 C89 C90 117.5(6) . . ?
C85 C86 C87 121.0(6) . . ?
C85 C86 H86 119.5 . . ?
C87 C86 H86 119.5 . . ?
C79 C74 C73 121.8(6) . . ?
C75 C74 C79 118.9(5) . . ?
C75 C74 C73 119.3(6) . . ?
C106 C111 H111 119.1 . . ?
C106 C111 C110 121.9(6) . . ?
C110 C111 H111 119.0 . . ?
C33 N4 C30 120.9(7) . . ?
C102 C9DA H9DA 118.5 . . ?
C98 C9DA H9DA 118.5 . . ?
C98 C9DA C102 123.0(7) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 C77 120.9(6) . . ?
C75 C76 H76 119.5 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(7) . . ?
C47 C46 H46 119.9 . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.4 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C109 C110 C111 119.2(6) . . ?
C109 C110 H110 120.4 . . ?
C111 C110 H110 120.4 . . ?
C78 C79 H79 120.0 . . ?
C74 C79 C78 120.0(6) . . ?
C74 C79 H79 120.0 . . ?
C59 C60 C61 120.0(7) . . ?
C59 C60 C64 118.2(6) . . ?
C61 C60 C64 121.8(7) . . ?
C69 C68 H68 118.9 . . ?
C67 C68 H68 118.9 . . ?
C67 C68 C69 122.2(6) . . ?
C9DA C102 C103 120.0(6) . . ?
C9DA C102 C101 117.2(7) . . ?
C101 C102 C103 122.8(7) . . ?
C55 C57 H57A 109.4 . . ?
C55 C57 H57B 109.6 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 120.8(7) . . ?
C76 C75 H75 119.6 . . ?
C58 C63 H63 119.2 . . ?
C62 C63 C58 121.7(7) . . ?
C62 C63 H63 119.2 . . ?
C68 C69 H69 120.3 . . ?
C70 C69 C68 119.4(7) . . ?
C70 C69 H69 120.2 . . ?
C52 C53 H53 118.8 . . ?
C52 C53 C54 122.5(6) . . ?
C54 C53 H53 118.7 . . ?
C91 C92 C95 122.4(7) . . ?
C91 C92 C93 118.3(6) . . ?
C93 C92 C95 119.2(7) . . ?
C69 C70 N7 125.6(7) . . ?
C71 C70 N7 116.1(6) . . ?
C71 C70 C69 118.0(6) . . ?
C63 C62 H62 119.4 . . ?
C63 C62 C61 121.2(7) . . ?
C61 C62 H62 119.4 . . ?
N7 C73 C74 118.8(7) . . ?
N7 C73 H73 120.6 . . ?
C74 C73 H73 120.6 . . ?
C34 C33 H33 118.8 . . ?
N4 C33 C34 122.5(6) . . ?
N4 C33 H33 118.7 . . ?
C49 C54 C53 121.2(6) . . ?
C49 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C14 C9 N8 117.9(8) . . ?
C10 C9 C14 118.3(8) . . ?
C10 C9 N8 123.8(7) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 C60 118.4(7) . . ?
C62 C61 H61 120.8 . . ?
C68 C67 C64 124.9(6) . . ?
C68 C67 C72 118.0(6) . . ?
C72 C67 C64 117.0(7) . . ?
C60 C64 C67 106.7(6) . . ?
C66 C64 C60 106.7(5) . . ?
C66 C64 C67 111.7(6) . . ?
C66 C64 C65 111.2(7) . . ?
C65 C64 C60 111.9(7) . . ?
C65 C64 C67 108.6(6) . . ?
C103 C105 H10D 109.4 . . ?
C103 C105 H10E 109.6 . . ?
C103 C105 H10F 109.4 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C92 C95 C98 110.8(6) . . ?
C92 C95 C97 106.7(6) . . ?
C96 C95 C92 112.3(7) . . ?
C96 C95 C98 106.5(6) . . ?
C96 C95 C97 107.5(7) . . ?
C97 C95 C98 113.2(8) . . ?
C92 C91 H91 119.6 . . ?
C92 C91 C90 120.9(7) . . ?
C90 C91 H91 119.5 . . ?
C89 C90 H90 119.4 . . ?
C91 C90 C89 121.1(7) . . ?
C91 C90 H90 119.4 . . ?
C89 C94 H94 119.3 . . ?
C89 C94 C93 121.3(7) . . ?
C93 C94 H94 119.4 . . ?
C92 C93 H93 119.7 . . ?
C94 C93 C92 120.6(8) . . ?
C94 C93 H93 119.6 . . ?
C55 C56 H56A 109.4 . . ?
C55 C56 H56B 109.6 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C64 C66 H66A 109.4 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C9DA C98 C95 118.8(7) . . ?
C9DA C98 C99 118.0(8) . . ?
C99 C98 C95 123.0(7) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.6(7) . . ?
C51 C50 H50 119.2 . . ?
C52 C51 H51 119.3 . . ?
C50 C51 C52 121.4(7) . . ?
C50 C51 H51 119.3 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.7(9) . . ?
C13 C14 H14 119.6 . . ?
C67 C72 H72 120.1 . . ?
C67 C72 C71 120.0(8) . . ?
C71 C72 H72 120.0 . . ?
C13 C12 C15 118.6(10) . . ?
C11 C12 C13 118.0(9) . . ?
C11 C12 C15 123.2(11) . . ?
C70 C71 C72 122.3(7) . . ?
C70 C71 H71 118.8 . . ?
C72 C71 H71 118.9 . . ?
C102 C101 H101 120.2 . . ?
C100 C101 C102 119.4(9) . . ?
C100 C101 H101 120.3 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(9) . . ?
C11 C10 H10 120.0 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.4 . . ?
C30 C29 C28 120.9(16) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.4 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 121.0(9) . . ?
C12 C13 H13 119.5 . . ?
C95 C97 H97A 109.6 . . ?
C95 C97 H97B 109.3 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.4 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C98 C99 H99 120.5 . . ?
C100 C99 C98 118.9(8) . . ?
C100 C99 H99 120.6 . . ?
C12 C11 C10 121.9(11) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.1 . . ?
C101 C100 C99 123.3(9) . . ?
C101 C100 H100 118.3 . . ?
C99 C100 H100 118.3 . . ?
C1' C2' C4' 118(2) . . ?
C1' C2' C3' 122(3) . . ?
C3' C2' C4' 121(2) . . ?
C9' C7' C8' 101.6(19) . . ?
C9' C7' C6' 148(2) . . ?
C6' C7' C8' 108.4(17) . . ?
C2' C4' H4' 89.8 . . ?
C10' C4' C2' 124.3(18) . . ?
C10' C4' H4' 90.1 . . ?
C5' C4' C2' 130.6(19) . . ?
C5' C4' H4' 90.7 . . ?
C5' C4' C10' 105(2) . . ?
C7' C9' H9' 128.3 . . ?
C7' C9' C10' 104(2) . . ?
C10' C9' H9' 128.1 . . ?
C2' C1' H1'A 120.7 . . ?
C2' C1' H1'B 119.3 . . ?
H1'A C1' H1'B 120.0 . . ?
C2' C3' H3'A 109.8 . . ?
C2' C3' H3'B 109.9 . . ?
C2' C3' H3'C 108.8 . . ?
H3'A C3' H3'B 109.4 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.4 . . ?
C4' C10' H10G 104.8 . . ?
C4' C10' H10H 105.3 . . ?
C9' C10' C4' 129(2) . . ?
C9' C10' H10G 105.3 . . ?
C9' C10' H10H 105.2 . . ?
H10G C10' H10H 106.0 . . ?
C7' C8' H8'A 109.7 . . ?
C7' C8' H8'B 109.4 . . ?
C7' C8' H8'C 109.3 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C4' C5' H5'A 102.2 . . ?
C4' C5' H5'B 102.9 . . ?
H5'A C5' H5'B 105.0 . . ?
C6' C5' C4' 138(2) . . ?
C6' C5' H5'A 101.5 . . ?
C6' C5' H5'B 103.8 . . ?
C7' C6' C5' 94.0(16) . . ?
O1' C6' C7' 133.1(12) . . ?
O1' C6' C5' 132.7(12) . . ?
C23 C18 C15 119.3(11) . . ?
C23 C18 C19 117.0(12) . . ?
C19 C18 C15 123.7(9) . . ?
C23 C22 C24 120.2(13) . . ?
C23 C22 C21 119.9(12) . . ?
C21 C22 C24 119.4(14) . . ?
C12 C15 C18 107.2(9) . . ?
C17 C15 C12 109.6(9) . . ?
C17 C15 C18 111.4(10) . . ?
C16 C15 C12 111.5(11) . . ?
C16 C15 C18 111.1(12) . . ?
C16 C15 C17 106.1(12) . . ?
C18 C23 H23 118.5 . . ?
C22 C23 C18 123.6(12) . . ?
C22 C23 H23 118.0 . . ?
C22 C24 C27 110.6(9) . . ?
C22 C24 C25 103.7(13) . . ?
C27 C24 C25 107.4(14) . . ?
C26 C24 C22 115.4(14) . . ?
C26 C24 C27 108.2(12) . . ?
C26 C24 C25 111.2(12) . . ?
C32 C27 C24 125.5(17) . . ?
C28 C27 C24 114.8(16) . . ?
C28 C27 C32 119.7(13) . . ?
C32 C31 H31 118.4 . . ?
C30 C31 H31 117.9 . . ?
C30 C31 C32 123.7(14) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 110.0 . . ?
C15 C16 H16C 109.1 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C27 C32 C31 120.7(17) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.8 . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.1(15) . . ?
C27 C28 H28 120.5 . . ?
C29 C30 N4 122.8(12) . . ?
C31 C30 N4 121.5(12) . . ?
C31 C30 C29 115.5(11) . . ?
C8 N8 C9 119.8(6) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.7(12) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.5(15) . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 117.3(14) . . ?
C22 C21 H21 121.2 . . ?
C20 C21 H21 121.5 . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C24 C25 H25C 109.1 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.9 . . ?
C24 C26 H26B 109.7 . . ?
C24 C26 H26C 109.7 . . ?
H26A C26 H26B 109.2 . . ?
H26A C26 H26C 109.1 . . ?
H26B C26 H26C 109.1 . . ?
C11' C12' C19' 121(3) . . ?
C11' C12' C13' 125(3) . . ?
C13' C12' C19' 110.9(18) . . ?
C12' C11' H11A 121.2 . . ?
C12' C11' H11B 118.8 . . ?
H11A C11' H11B 120.0 . . ?
C29' C28' C27' 110.6(7) . . ?
O2' C28' C27' 120.2(11) . . ?
O2' C28' C29' 129.1(13) . . ?
C30' C27' C28' 109.9(9) . . ?
C26' C27' C28' 117.1(11) . . ?
C26' C27' C30' 131.5(12) . . ?
C27' C30' H30A 110.6 . . ?
C27' C30' H30B 112.5 . . ?
C27' C30' H30C 112.0 . . ?
H30A C30' H30B 106.9 . . ?
H30A C30' H30C 107.5 . . ?
H30B C30' H30C 107.2 . . ?
C12' C19' H19' 110.8 . . ?
C12' C19' C14' 90.4(9) . . ?
C14' C19' H19' 111.0 . . ?
C18' C19' C12' 137(3) . . ?
C18' C19' H19' 111.2 . . ?
C18' C19' C14' 81(3) . . ?
C23' C22' C24' 113(4) . . ?
C23' C22' C21' 114(5) . . ?
C21' C22' C24' 117(4) . . ?
C12' C13' H13A 109.2 . . ?
C12' C13' H13B 109.9 . . ?
C12' C13' H13C 109.4 . . ?
H13A C13' H13B 109.4 . . ?
H13A C13' H13C 109.4 . . ?
H13B C13' H13C 109.4 . . ?
C19' C14' H14A 116.0 . . ?
C19' C14' H14B 111.7 . . ?
H14A C14' H14B 110.6 . . ?
C15' C14' C19' 92.2(6) . . ?
C15' C14' H14A 118.1 . . ?
C15' C14' H14B 106.8 . . ?
C28' C29' H29A 108.7 . . ?
C28' C29' H29B 106.3 . . ?
H29A C29' H29B 107.1 . . ?
C24' C29' C28' 118.4(13) . . ?
C24' C29' H29A 109.5 . . ?
C24' C29' H29B 106.2 . . ?
C22' C23' H23A 123.8 . . ?
C22' C23' H23B 116.2 . . ?
H23A C23' H23B 120.0 . . ?
C20' C16' C15' 106(3) . . ?
C20' C16' C17' 127.3(15) . . ?
C17' C16' C15' 126.8(14) . . ?
C22' C24' H24' 94.7 . . ?
C22' C24' C25' 129(3) . . ?
C29' C24' C22' 115.2(19) . . ?
C29' C24' H24' 94.9 . . ?
C29' C24' C25' 113.5(9) . . ?
C25' C24' H24' 93.9 . . ?
C14' C15' C16' 127.0(11) . . ?
O3' C15' C14' 135(2) . . ?
O3' C15' C16' 94.0(16) . . ?
C19' C18' H18A 106.0 . . ?
C19' C18' H18B 107.6 . . ?
H18A C18' H18B 106.8 . . ?
C17' C18' C19' 121.1(13) . . ?
C17' C18' H18A 106.6 . . ?
C17' C18' H18B 108.0 . . ?
C24' C25' H25D 108.7 . . ?
C24' C25' H25E 106.8 . . ?
C24' C25' C26' 116.3(9) . . ?
H25D C25' H25E 107.7 . . ?
C26' C25' H25D 112.1 . . ?
C26' C25' H25E 104.7 . . ?
C22' C21' H21A 117.6 . . ?
C22' C21' H21B 116.8 . . ?
C22' C21' H21C 113.8 . . ?
H21A C21' H21B 101.3 . . ?
H21A C21' H21C 103.1 . . ?
H21B C21' H21C 101.9 . . ?
C16' C20' H20A 124.7 . . ?
C16' C20' H20B 114.2 . . ?
C16' C20' H20C 130.7 . . ?
H20A C20' H20B 99.8 . . ?
H20A C20' H20C 91.5 . . ?
H20B C20' H20C 86.7 . . ?
C16' C17' H17' 137.0 . . ?
C18' C17' C16' 90(3) . . ?
C18' C17' H17' 132.8 . . ?
C27' C26' C25' 127.0(9) . . ?
C27' C26' H26' 115.8 . . ?
C25' C26' H26' 116.4 . . ?

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
N3 C40 C37 C38 -176.2(5) . . . . ?
N3 C40 C37 C36 2.0(8) . . . . ?
N2 C40 C37 C38 2.0(7) . . . . ?
N2 C40 C37 C36 -179.8(5) . . . . ?
N2 C41 C42 C47 174.0(5) . . . . ?
N2 C41 C42 C43 -8.4(8) . . . . ?
N11 C1 C2 C3 -1.0(9) . . . . ?
N11 C1 C2 C7 -179.1(6) . . . . ?
N12 C1 C2 C3 176.0(6) . . . . ?
N12 C1 C2 C7 -2.1(10) . . . . ?
N12 C80 C77 C78 0.5(8) . . . . ?
N12 C80 C77 C76 -179.7(6) . . . . ?
N1 C41 C42 C47 -8.1(8) . . . . ?
N1 C41 C42 C43 169.4(5) . . . . ?
N10 C80 C77 C78 179.5(5) . . . . ?
N10 C80 C77 C76 -0.6(8) . . . . ?
N5 C109 C108 C107 -174.3(5) . . . . ?
N5 C109 C110 C111 175.0(6) . . . . ?
N6 C49 C54 C53 -179.3(7) . . . . ?
N6 C49 C50 C51 179.8(9) . . . . ?
N9 C89 C90 C91 -171.9(7) . . . . ?
N9 C89 C94 C93 174.7(6) . . . . ?
C40 N3 C119 N1 -2.4(8) . . . . ?
C40 N3 C119 C116 178.8(5) . . . . ?
C40 N2 C41 N1 -1.9(8) . . . . ?
C40 N2 C41 C42 175.8(5) . . . . ?
C40 C37 C38 C39 176.5(5) . . . . ?
C40 C37 C36 C35 -177.0(5) . . . . ?
C116 C117 C118 C113 1.2(9) . . . . ?
C119 N3 C40 N2 0.8(7) . . . . ?
C119 N3 C40 C37 178.9(5) . . . . ?
C119 N1 C41 N2 0.5(8) . . . . ?
C119 N1 C41 C42 -177.3(5) . . . . ?
C119 C116 C115 C114 -178.5(5) . . . . ?
C119 C116 C117 C118 177.3(5) . . . . ?
C41 N2 C40 N3 1.2(7) . . . . ?
C41 N2 C40 C37 -176.9(5) . . . . ?
C41 N1 C119 N3 1.8(8) . . . . ?
C41 N1 C119 C116 -179.3(5) . . . . ?
C41 C42 C47 C46 178.1(7) . . . . ?
C41 C42 C43 C44 -177.6(6) . . . . ?
C42 C47 C46 C45 -0.8(13) . . . . ?
C42 C43 C44 C45 -0.2(10) . . . . ?
C37 C38 C39 C34 1.5(9) . . . . ?
C1 N11 C81 N10 -2.8(8) . . . . ?
C1 N11 C81 C82 -179.9(5) . . . . ?
C1 N12 C80 N10 0.4(8) . . . . ?
C1 N12 C80 C77 179.4(5) . . . . ?
C1 C2 C7 C6 176.1(6) . . . . ?
C80 N12 C1 N11 -2.6(7) . . . . ?
C80 N12 C1 C2 -179.3(6) . . . . ?
C80 N10 C81 N11 0.9(8) . . . . ?
C80 N10 C81 C82 178.0(5) . . . . ?
C80 C77 C78 C79 -179.0(6) . . . . ?
C80 C77 C76 C75 180.0(6) . . . . ?
C82 C83 C84 C85 2.1(10) . . . . ?
C82 C87 C86 C85 -1.1(10) . . . . ?
C113 C114 C115 C116 1.1(9) . . . . ?
C81 N11 C1 N12 3.7(8) . . . . ?
C81 N11 C1 C2 -179.5(5) . . . . ?
C81 N10 C80 N12 0.4(8) . . . . ?
C81 N10 C80 C77 -178.6(5) . . . . ?
C81 C82 C83 C84 -178.8(6) . . . . ?
C81 C82 C87 C86 178.3(5) . . . . ?
C34 C35 C36 C37 -0.5(10) . . . . ?
C114 C113 C112 N5 7.9(9) . . . . ?
C114 C113 C118 C117 0.9(9) . . . . ?
N7 C70 C71 C72 -178.0(10) . . . . ?
C6 C5 C4 C3 -2.2(9) . . . . ?
C6 C5 C8 N8 163.0(6) . . . . ?
C5 C6 C7 C2 -0.1(10) . . . . ?
C5 C8 N8 C9 -179.5(6) . . . . ?
C115 C116 C119 N3 2.3(8) . . . . ?
C115 C116 C119 N1 -176.6(5) . . . . ?
C115 C116 C117 C118 -2.1(9) . . . . ?
C112 N5 C109 C108 139.5(6) . . . . ?
C112 N5 C109 C110 -38.5(9) . . . . ?
C112 C113 C114 C115 178.3(6) . . . . ?
C112 C113 C118 C117 -179.4(5) . . . . ?
C58 C59 C60 C61 0.4(8) . . . . ?
C58 C59 C60 C64 -179.9(5) . . . . ?
C58 C63 C62 C61 0.5(10) . . . . ?
C3 C2 C7 C6 -2.0(10) . . . . ?
C38 C37 C36 C35 1.3(8) . . . . ?
C117 C116 C119 N3 -177.1(5) . . . . ?
C117 C116 C119 N1 4.0(8) . . . . ?
C117 C116 C115 C114 1.0(9) . . . . ?
C39 C34 C35 C36 0.2(9) . . . . ?
C39 C34 C33 N4 -1.2(11) . . . . ?
C47 C42 C43 C44 0.0(9) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C4 C5 C8 N8 -15.1(9) . . . . ?
C4 C3 C2 C1 -176.1(6) . . . . ?
C4 C3 C2 C7 2.0(10) . . . . ?
C109 N5 C112 C113 -175.2(5) . . . . ?
C43 C42 C47 C46 0.5(10) . . . . ?
C106 C107 C108 C109 -0.2(10) . . . . ?
C106 C103 C102 C9DA 47.8(8) . . . . ?
C106 C103 C102 C101 -132.7(7) . . . . ?
C106 C111 C110 C109 -1.5(11) . . . . ?
C49 N6 C48 C45 -176.8(6) . . . . ?
C49 C50 C51 C52 -2.4(17) . . . . ?
C107 C106 C103 C104 -10.8(9) . . . . ?
C107 C106 C103 C102 -127.7(7) . . . . ?
C107 C106 C103 C105 107.8(7) . . . . ?
C107 C106 C111 C110 4.9(10) . . . . ?
C59 C58 C55 C52 -50.5(7) . . . . ?
C59 C58 C55 C57 71.4(6) . . . . ?
C59 C58 C55 C56 -169.6(5) . . . . ?
C59 C58 C63 C62 0.4(8) . . . . ?
C59 C60 C61 C62 0.6(9) . . . . ?
C59 C60 C64 C67 44.4(8) . . . . ?
C59 C60 C64 C66 -75.1(7) . . . . ?
C59 C60 C64 C65 163.1(6) . . . . ?
C108 C109 C110 C111 -2.9(10) . . . . ?
C7 C6 C5 C4 2.3(9) . . . . ?
C7 C6 C5 C8 -175.9(6) . . . . ?
C48 N6 C49 C54 -177.7(7) . . . . ?
C48 N6 C49 C50 4.3(12) . . . . ?
C48 C45 C44 C43 177.0(6) . . . . ?
C48 C45 C46 C47 -176.6(8) . . . . ?
C83 C82 C81 N11 -3.2(8) . . . . ?
C83 C82 C81 N10 179.6(5) . . . . ?
C83 C82 C87 C86 0.4(9) . . . . ?
C44 C45 C48 N6 -6.2(11) . . . . ?
C44 C45 C46 C47 0.6(13) . . . . ?
C87 C82 C81 N11 179.0(5) . . . . ?
C87 C82 C81 N10 1.7(8) . . . . ?
C87 C82 C83 C84 -0.9(9) . . . . ?
C118 C113 C114 C115 -2.1(9) . . . . ?
C118 C113 C112 N5 -171.8(6) . . . . ?
C8 C5 C4 C3 175.9(6) . . . . ?
C77 C78 C79 C74 -1.8(9) . . . . ?
C77 C76 C75 C74 -0.1(11) . . . . ?
C35 C34 C39 C38 -0.7(9) . . . . ?
C35 C34 C33 N4 179.9(7) . . . . ?
C88 N9 C89 C90 -41.6(9) . . . . ?
C88 N9 C89 C94 142.4(7) . . . . ?
C88 C85 C84 C83 178.1(6) . . . . ?
C88 C85 C86 C87 -178.7(6) . . . . ?
C36 C37 C38 C39 -1.8(8) . . . . ?
C103 C106 C107 C108 176.2(6) . . . . ?
C103 C106 C111 C110 -175.3(6) . . . . ?
C103 C102 C101 C100 -177.4(9) . . . . ?
C52 C53 C54 C49 1.1(13) . . . . ?
C55 C58 C59 C60 178.5(5) . . . . ?
C55 C58 C63 C62 -178.9(6) . . . . ?
C55 C52 C53 C54 179.1(7) . . . . ?
C55 C52 C51 C50 -178.4(9) . . . . ?
C78 C77 C76 C75 -0.1(10) . . . . ?
C84 C85 C88 N9 176.4(6) . . . . ?
C84 C85 C86 C87 2.1(9) . . . . ?
C89 N9 C88 C85 174.3(6) . . . . ?
C89 C94 C93 C92 -2.9(11) . . . . ?
C86 C85 C88 N9 -2.8(10) . . . . ?
C86 C85 C84 C83 -2.6(10) . . . . ?
C111 C106 C107 C108 -4.0(10) . . . . ?
C111 C106 C103 C104 169.5(6) . . . . ?
C111 C106 C103 C102 52.5(8) . . . . ?
C111 C106 C103 C105 -71.9(8) . . . . ?
C9DA C102 C101 C100 2.1(13) . . . . ?
C9DA C98 C99 C100 -3.0(15) . . . . ?
C76 C77 C78 C79 1.1(9) . . . . ?
C46 C45 C48 N6 170.9(8) . . . . ?
C46 C45 C44 C43 -0.1(11) . . . . ?
C104 C103 C102 C9DA -71.8(7) . . . . ?
C104 C103 C102 C101 107.7(8) . . . . ?
C110 C109 C108 C107 3.8(10) . . . . ?
C79 C74 C75 C76 -0.7(11) . . . . ?
C79 C74 C73 N7 171.4(7) . . . . ?
C68 C69 C70 N7 175.3(7) . . . . ?
C68 C69 C70 C71 1.3(12) . . . . ?
C68 C67 C64 C60 -113.4(8) . . . . ?
C68 C67 C64 C66 2.9(11) . . . . ?
C68 C67 C64 C65 125.8(9) . . . . ?
C68 C67 C72 C71 -2.6(14) . . . . ?
C102 C9DA C98 C95 -172.8(6) . . . . ?
C102 C9DA C98 C99 1.9(11) . . . . ?
C102 C101 C100 C99 -3.5(18) . . . . ?
C75 C74 C79 C78 1.6(10) . . . . ?
C75 C74 C73 N7 -10.5(10) . . . . ?
C63 C58 C59 C60 -0.9(8) . . . . ?
C63 C58 C55 C52 128.9(6) . . . . ?
C63 C58 C55 C57 -109.3(6) . . . . ?
C63 C58 C55 C56 9.8(8) . . . . ?
C63 C62 C61 C60 -1.0(10) . . . . ?
C69 C68 C67 C64 177.5(7) . . . . ?
C69 C68 C67 C72 0.6(12) . . . . ?
C69 C70 C71 C72 -3.5(16) . . . . ?
C53 C52 C55 C58 121.1(8) . . . . ?
C53 C52 C55 C57 1.3(10) . . . . ?
C53 C52 C55 C56 -117.6(8) . . . . ?
C53 C52 C51 C50 2.2(14) . . . . ?
C92 C95 C98 C9DA -49.9(9) . . . . ?
C92 C95 C98 C99 135.7(8) . . . . ?
C92 C91 C90 C89 -2.8(12) . . . . ?
C70 N7 C73 C74 -177.2(7) . . . . ?
C73 N7 C70 C69 10.7(13) . . . . ?
C73 N7 C70 C71 -175.2(9) . . . . ?
C73 C74 C79 C78 179.7(6) . . . . ?
C73 C74 C75 C76 -178.8(7) . . . . ?
C33 C34 C39 C38 -179.6(6) . . . . ?
C33 C34 C35 C36 179.1(6) . . . . ?
C33 N4 C30 C29 -37.7(17) . . . . ?
C33 N4 C30 C31 148.0(13) . . . . ?
C54 C49 C50 C51 1.8(15) . . . . ?
C9 C14 C13 C12 -2.9(13) . . . . ?
C9 C10 C11 C12 3.2(17) . . . . ?
C61 C60 C64 C67 -135.8(6) . . . . ?
C61 C60 C64 C66 104.6(7) . . . . ?
C61 C60 C64 C65 -17.2(8) . . . . ?
C67 C68 C69 C70 0.1(11) . . . . ?
C67 C72 C71 C70 4.2(17) . . . . ?
C64 C60 C61 C62 -179.1(6) . . . . ?
C64 C67 C72 C71 -179.8(9) . . . . ?
C105 C103 C102 C9DA 168.2(6) . . . . ?
C105 C103 C102 C101 -12.3(9) . . . . ?
C95 C92 C91 C90 174.5(7) . . . . ?
C95 C92 C93 C94 -171.8(7) . . . . ?
C95 C98 C99 C100 171.4(10) . . . . ?
C91 C92 C95 C98 127.1(8) . . . . ?
C91 C92 C95 C96 8.3(10) . . . . ?
C91 C92 C95 C97 -109.3(9) . . . . ?
C91 C92 C93 C94 4.3(11) . . . . ?
C90 C89 C94 C93 -1.4(11) . . . . ?
C94 C89 C90 C91 4.2(11) . . . . ?
C93 C92 C95 C98 -56.9(8) . . . . ?
C93 C92 C95 C96 -175.8(7) . . . . ?
C93 C92 C95 C97 66.7(10) . . . . ?
C93 C92 C91 C90 -1.5(11) . . . . ?
C98 C9DA C102 C103 178.1(6) . . . . ?
C98 C9DA C102 C101 -1.4(11) . . . . ?
C98 C99 C100 C101 3.9(19) . . . . ?
C50 C49 C54 C53 -1.1(12) . . . . ?
C51 C52 C55 C58 -58.3(9) . . . . ?
C51 C52 C55 C57 -178.0(7) . . . . ?
C51 C52 C55 C56 63.0(9) . . . . ?
C51 C52 C53 C54 -1.6(13) . . . . ?
C14 C9 C10 C11 -3.6(14) . . . . ?
C14 C9 N8 C8 138.2(7) . . . . ?
C72 C67 C64 C60 63.5(9) . . . . ?
C72 C67 C64 C66 179.8(8) . . . . ?
C72 C67 C64 C65 -57.3(10) . . . . ?
C10 C9 C14 C13 3.4(12) . . . . ?
C10 C9 N8 C8 -44.5(11) . . . . ?
C96 C95 C98 C9DA 72.4(8) . . . . ?
C96 C95 C98 C99 -101.9(9) . . . . ?
C13 C12 C11 C10 -2.6(17) . . . . ?
C13 C12 C15 C18 -59.8(13) . . . . ?
C13 C12 C15 C17 61.3(15) . . . . ?
C13 C12 C15 C16 178.4(12) . . . . ?
C97 C95 C98 C9DA -169.6(7) . . . . ?
C97 C95 C98 C99 16.0(11) . . . . ?
C11 C12 C13 C14 2.4(15) . . . . ?
C11 C12 C15 C18 114.9(13) . . . . ?
C11 C12 C15 C17 -124.0(13) . . . . ?
C11 C12 C15 C16 -6.8(17) . . . . ?
C2' C4' C10' C9' -178.1(18) . . . . ?
C2' C4' C5' C6' -175(3) . . . . ?
C7' C9' C10' C4' 3(3) . . . . ?
C4' C5' C6' C7' -12(5) . . . . ?
C4' C5' C6' O1' 163(4) . . . . ?
C9' C7' C6' C5' 25(5) . . . . ?
C9' C7' C6' O1' -150(4) . . . . ?
C1' C2' C4' C10' -129(2) . . . . ?
C1' C2' C4' C5' 52(4) . . . . ?
C3' C2' C4' C10' 51(3) . . . . ?
C3' C2' C4' C5' -128(3) . . . . ?
C10' C4' C5' C6' 5(5) . . . . ?
C8' C7' C9' C10' 179.9(13) . . . . ?
C8' C7' C6' C5' -178(2) . . . . ?
C8' C7' C6' O1' 7(5) . . . . ?
C5' C4' C10' C9' 1(3) . . . . ?
C6' C7' C9' C10' -22(5) . . . . ?
C18 C19 C20 C21 0(3) . . . . ?
C22 C24 C27 C32 -131.3(19) . . . . ?
C22 C24 C27 C28 50(2) . . . . ?
C15 C12 C13 C14 177.4(8) . . . . ?
C15 C12 C11 C10 -177.3(10) . . . . ?
C15 C18 C23 C22 -178.6(13) . . . . ?
C15 C18 C19 C20 179.7(14) . . . . ?
C23 C18 C15 C12 -45.5(16) . . . . ?
C23 C18 C15 C17 -165.4(12) . . . . ?
C23 C18 C15 C16 76.5(14) . . . . ?
C23 C18 C19 C20 -2(2) . . . . ?
C23 C22 C24 C27 50(2) . . . . ?
C23 C22 C24 C25 -65.0(16) . . . . ?
C23 C22 C24 C26 173.1(14) . . . . ?
C23 C22 C21 C20 0(2) . . . . ?
C24 C22 C23 C18 -173.9(13) . . . . ?
C24 C22 C21 C20 172.3(14) . . . . ?
C24 C27 C32 C31 -175.1(16) . . . . ?
C24 C27 C28 C29 176.6(15) . . . . ?
C32 C27 C28 C29 -3(3) . . . . ?
C32 C31 C30 N4 -178.0(14) . . . . ?
C32 C31 C30 C29 7(2) . . . . ?
C28 C29 C30 N4 179.7(14) . . . . ?
C28 C29 C30 C31 -6(2) . . . . ?
C28 C27 C32 C31 4(3) . . . . ?
C30 N4 C33 C34 176.9(9) . . . . ?
C30 C29 C28 C27 3(3) . . . . ?
C30 C31 C32 C27 -7(3) . . . . ?
N8 C9 C14 C13 -179.1(7) . . . . ?
N8 C9 C10 C11 179.2(9) . . . . ?
C19 C18 C15 C12 133.1(12) . . . . ?
C19 C18 C15 C17 13.2(18) . . . . ?
C19 C18 C15 C16 -104.9(15) . . . . ?
C19 C18 C23 C22 3(2) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C21 C22 C23 C18 -2(2) . . . . ?
C21 C22 C24 C27 -122.0(17) . . . . ?
C21 C22 C24 C25 123.2(15) . . . . ?
C21 C22 C24 C26 1.2(19) . . . . ?
C25 C24 C27 C32 -19(2) . . . . ?
C25 C24 C27 C28 162.1(17) . . . . ?
C26 C24 C27 C32 101(2) . . . . ?
C26 C24 C27 C28 -77.7(19) . . . . ?
C12' C19' C18' C17' 173(3) . . . . ?
C11' C12' C19' C14' -173(3) . . . . ?
C11' C12' C19' C18' -96(5) . . . . ?
C28' C27' C26' C25' -23(6) . . . . ?
C28' C29' C24' C22' 118(4) . . . . ?
C28' C29' C24' C25' -48(3) . . . . ?
C27' C28' C29' C24' 34(3) . . . . ?
C30' C27' C26' C25' 173(5) . . . . ?
C19' C14' C15' C16' -21(5) . . . . ?
C19' C14' C15' O3' 129(5) . . . . ?
C19' C18' C17' C16' 62(5) . . . . ?
C22' C24' C25' C26' -139(4) . . . . ?
C13' C12' C19' C14' -11(2) . . . . ?
C13' C12' C19' C18' 67(5) . . . . ?
C14' C19' C18' C17' -106(5) . . . . ?
C29' C28' C27' C30' 168(4) . . . . ?
C29' C28' C27' C26' 0(4) . . . . ?
C29' C24' C25' C26' 25(5) . . . . ?
C23' C22' C24' C29' 150(4) . . . . ?
C23' C22' C24' C25' -46(7) . . . . ?
C24' C25' C26' C27' 10(7) . . . . ?
C15' C16' C17' C18' 19(5) . . . . ?
C21' C22' C24' C29' 15(6) . . . . ?
C21' C22' C24' C25' 178(5) . . . . ?
C20' C16' C15' C14' 145(4) . . . . ?
C20' C16' C15' O3' -14(5) . . . . ?
C20' C16' C17' C18' -154(6) . . . . ?
C17' C16' C15' C14' -29(8) . . . . ?
C17' C16' C15' O3' 172(4) . . . . ?
O2' C28' C27' C30' -10(5) . . . . ?
O2' C28' C27' C26' -177(3) . . . . ?
O2' C28' C29' C24' -148(3) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.016
_oxdiff_exptl_absorpt_empirical_full_min 0.448
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FPOC-6
_database_code_depnum_ccdc_archive 'CCDC 2223962'
loop_
_audit_author_name
_audit_author_address
FPOC-f
;JINAN University
China
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.5(C10 H14 O), C120 H102 N12'
_chemical_formula_sum            'C135 H123 N12 O1.50'
_chemical_formula_weight         1937.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   34.9095(7)
_cell_length_b                   15.7327(5)
_cell_length_c                   44.3430(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24354.1(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6003
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.1360
_cell_measurement_theta_min      2.5440
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8232
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            71671
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.591
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_min         2.531
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  57.00   0.50    2.00    --   42.30 -38.00  30.00  196
  2  ω     86.00 112.00   0.50    2.00    --   42.30  77.00 -60.00   52
  3  ω     20.00  72.00   0.50    2.00    --   42.30  57.00-120.00  104
  4  ω    133.00 159.00   0.50    4.00    --  101.60  82.00 -30.00   52
  5  ω     88.00 150.00   0.50    4.00    --  101.60  82.00 -60.00  124
  6  ω     20.00  46.00   0.50    4.00    --  101.60 -64.00 -60.00   52
  7  ω     79.00 191.00   0.50    4.00    --  101.60  77.00   0.00  224
  8  ω    107.00 133.00   0.50    4.00    --  101.60 -64.00 -60.00   52
  9  ω    101.00 191.00   0.50    4.00    --  101.60  82.00-120.00  180
 10  ω     70.00 102.00   0.50    4.00    --  101.60  50.00 -60.00   64
 11  ω     96.00 121.00   0.50    4.00    --  101.60  82.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0857573000
_diffrn_orient_matrix_UB_12      0.0203975000
_diffrn_orient_matrix_UB_13      -0.0047408000
_diffrn_orient_matrix_UB_21      -0.0251481000
_diffrn_orient_matrix_UB_22      -0.0303637000
_diffrn_orient_matrix_UB_23      -0.0235545000
_diffrn_orient_matrix_UB_31      -0.0399684000
_diffrn_orient_matrix_UB_32      -0.0246729000
_diffrn_orient_matrix_UB_33      0.0251137000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12745
_reflns_number_total             21416
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1462
_refine_ls_number_reflns         21416
_refine_ls_number_restraints     1407
_refine_ls_R_factor_all          0.1806
_refine_ls_R_factor_gt           0.1328
_refine_ls_restrained_S_all      1.311
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3649
_refine_ls_wR_factor_ref         0.3981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12'-O2'
 1.28 with sigma of 0.01
 C1'-C2'
 1.54 with sigma of 0.01
 C6'-O1'
 1.28 with sigma of 0.01
 C12'-C17'
 1.5 with sigma of 0.01
 C9'-C8'
 1.54 with sigma of 0.01
 C5'-C6'
 1.4 with sigma of 0.01
 C12'-C13'
 1.4 with sigma of 0.01
 C3'-C2'
 1.39 with sigma of 0.01
 C6'-C7'
 1.54 with sigma of 0.01
 C24'-C23'
 1.54 with sigma of 0.01
 C23'-C27'
 1.54 with sigma of 0.01
 O3'-C25'
 1.38 with sigma of 0.01
 C29'-C28'
 1.45 with sigma of 0.01
 C25'-C24'
 1.48 with sigma of 0.01
 O1'-C7'
 2.54 with sigma of 0.01
 C13'-O2'
 2.54 with sigma of 0.01
 C17'-O2'
 2.54 with sigma of 0.01
 C5'-O1'
 2.6 with sigma of 0.01
 C3'-C4'
 2.6 with sigma of 0.01
 C1'-C3'
 2.6 with sigma of 0.01
 C5'-C7'
 2.65 with sigma of 0.01
 C8'-C6'
 2.65 with sigma of 0.01
 C27'-C24'
 2.54 with sigma of 0.01
 C4'-C9' \\sim C9'-C8'
 with sigma of 0.02
 C5'-C6' \\sim C4'-C5'
 with sigma of 0.02
3. Rigid bond restraints
 O3', C21', C22', C23', C24', C25', C26', C27', C28', C29', C30'
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
4. Uiso/Uaniso restraints and constraints
O3' \\sim C21' \\sim C22' \\sim C23' \\sim C24' \\sim C25' \\sim C26' \\sim
C27' \\sim C28' \\sim C29' \\sim C30': within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 2A
C18 \\sim C19: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C18 \\sim C23: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C12 \\sim C13: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C15) = Uanis(C17) = Uanis(C16) = Uanis(C18) = Uanis(C11) = Uanis(C12)
Uanis(C12') = Uanis(O2') = Uanis(C13')
5. Rigid body (RIGU) restrains
 O1', C1', C2', C3', C4', C5', C6', C7', C8', C9', C10'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O2', C11', C12', C13', C14', C15', C16', C17', C18', C19', C20'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N1, N2, N3, N4, N6, N7, N007, N8, N9, N10, N11, N12, C1, C2, C3, H3, C4, H4,
 C5, C6, H6, C7, H7, C8, H8, C9, C10, H10, C11, H11, C12, C13, H13, C14, H14,
 C15, C16, H16A, H16B, H16C, C17, H17A, H17B, H17C, C18, C19, H19, C20, H20,
 C21, H21, C22, C23, H23, C24, C25, H25A, H25B, H25C, C26, H26A, H26B, H26C,
 C27, C28, H28, C29, H29, C30, C31, H31, C32, H32, C33, H33, C34, C35, H35, C36,
  H36, C37, C38, H38, C39, H39, C40, C41, C42, C43, H43, C44, H44, C45, C46,
 H46, C47, H47, C48, H48, C49, C50, H50, C51, H51, C52, C53, H53, C54, H54, C55,
  C56, H56A, H56B, H56C, C57, H57A, H57B, H57C, C58, H58, C59, C60, H60, C61,
 H61, C62, H62, C63, C64, C65, H65A, H65B, H65C, C66, H66A, H66B, H66C, C67,
 C68, H68, C69, H69, C70, C71, H71, C72, H72, C73, H73, C74, C75, H75, C76, H76,
  C77, C78, H78, C79, H79, C80, C81, C82, C83, H83, C84, H84, C85, C86, H86,
 C87, H87, C88, H88, C89, C90, H90, C91, H91, C92, C93, H93, C94, H94, C95, C96,
  H96A, H96B, H96C, C97, H97A, H97B, H97C, C98, C99, H99, C100, H100, C101,
 H101, C102, C103, H103, C104, C105, H10A, H10B, H10C, C106, H10D, H10E, H10F,
 C107, C108, H108, C109, H109, C110, C111, H111, C112, H112, C113, H113, C114,
 C115, H115, C116, H116, C117, C118, H118, C119, H119, C120
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
6. Others
 Fixed Sof: O1'(0.25) C1'(0.25) H1'A(0.25) H1'B(0.25) H1'C(0.25) C2'(0.25)
 C3'(0.25) H3'A(0.25) H3'B(0.25) C4'(0.25) H4'(0.25) C5'(0.25) H5'A(0.25)
 H5'B(0.25) C6'(0.25) C7'(0.25) C8'(0.25) H8'(0.25) C9'(0.25) H9'A(0.25)
 H9'B(0.25) C10'(0.25) H10G(0.25) H10H(0.25) H10I(0.25) O2'(0.25) C11'(0.25)
 H11A(0.25) H11B(0.25) H11C(0.25) C12'(0.25) C13'(0.25) C14'(0.25) H14'(0.25)
 C15'(0.25) H15A(0.25) H15B(0.25) C16'(0.25) H16'(0.25) C17'(0.25) H17D(0.25)
 H17E(0.25) C18'(0.25) C19'(0.25) H19A(0.25) H19B(0.25) C20'(0.25) H20A(0.25)
 H20B(0.25) H20C(0.25)
7.a Ternary CH refined with riding coordinates:
 C4'(H4'), C16'(H16'), C23'(H23')
7.b Secondary CH2 refined with riding coordinates:
 C5'(H5'A,H5'B), C9'(H9'A,H9'B), C15'(H15A,H15B), C17'(H17D,H17E), C24'(H24A,
 H24B), C27'(H27A,H27B)
7.c Aromatic/amide H refined with riding coordinates:
 C8'(H8'), C14'(H14'), C26'(H26'), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8),
 C10(H10), C11(H11), C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C23(H23),
  C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
 C38(H38), C39(H39), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C50(H50),
  C51(H51), C53(H53), C54(H54), C58(H58), C60(H60), C61(H61), C62(H62),
 C68(H68), C69(H69), C71(H71), C72(H72), C73(H73), C75(H75), C76(H76), C78(H78),
  C79(H79), C83(H83), C84(H84), C86(H86), C87(H87), C88(H88), C90(H90),
 C91(H91), C93(H93), C94(H94), C99(H99), C100(H100), C101(H101), C103(H103),
 C108(H108), C109(H109), C111(H111), C112(H112), C113(H113), C115(H115),
 C116(H116), C118(H118), C119(H119)
7.d X=CH2 refined with riding coordinates:
 C3'(H3'A,H3'B), C19'(H19A,H19B), C22'(H22A,H22B)
7.e Idealised Me refined as rotating group:
 C1'(H1'A,H1'B,H1'C), C10'(H10G,H10H,H10I), C11'(H11A,H11B,H11C), C20'(H20A,
 H20B,H20C), C21'(H21A,H21B,H21C), C29'(H29A,H29B,H29C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C96(H96A,
 H96B,H96C), C97(H97A,H97B,H97C), C105(H10A,H10B,H10C), C106(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1' O 0.66182(12) 0.5065(13) 0.28593(19) 0.486(13) Uani 0.25 1 d D . P . .
C1' C 0.50210(14) 0.4338(9) 0.3345(2) 0.155(4) Uani 0.25 1 d D . P . .
H1'A H 0.487194 0.399950 0.348896 0.232 Uiso 0.25 1 calc R U P . .
H1'B H 0.494853 0.418235 0.313910 0.232 Uiso 0.25 1 calc R U P . .
H1'C H 0.496875 0.494334 0.337805 0.232 Uiso 0.25 1 calc R U P . .
C2' C 0.54472(16) 0.4166(9) 0.33919(15) 0.130(2) Uani 0.25 1 d D . P . .
C3' C 0.56357(19) 0.4091(11) 0.36651(10) 0.163(6) Uani 0.25 1 d D . P . .
H3'A H 0.590449 0.418078 0.367558 0.195 Uiso 0.25 1 calc R U P . .
H3'B H 0.549628 0.395041 0.384213 0.195 Uiso 0.25 1 calc R U P . .
C4' C 0.5606(4) 0.4380(8) 0.30886(13) 0.1579(14) Uani 0.25 1 d D . P . .
H4' H 0.541772 0.483576 0.303679 0.189 Uiso 0.25 1 calc R U P . .
C5' C 0.59562(13) 0.4936(9) 0.31001(10) 0.1450(16) Uani 0.25 1 d D . P . .
H5'A H 0.586670 0.552786 0.312886 0.174 Uiso 0.25 1 calc R U P . .
H5'B H 0.610037 0.477880 0.328403 0.174 Uiso 0.25 1 calc R U P . .
C6' C 0.62338(13) 0.4944(5) 0.28460(10) 0.121(2) Uani 0.25 1 d D . P . .
C7' C 0.6072(2) 0.4675(8) 0.25233(10) 0.1518(11) Uani 0.25 1 d D . P . .
C8' C 0.5877(2) 0.3892(6) 0.24739(13) 0.1887(15) Uani 0.25 1 d D . P . .
H8' H 0.589447 0.347826 0.231851 0.226 Uiso 0.25 1 calc R U P . .
C9' C 0.5626(3) 0.3950(12) 0.27631(12) 0.230(3) Uani 0.25 1 d D . P . .
H9'A H 0.559393 0.334170 0.281451 0.276 Uiso 0.25 1 calc R U P . .
H9'B H 0.537541 0.411996 0.267706 0.276 Uiso 0.25 1 calc R U P . .
C10' C 0.6346(6) 0.4608(12) 0.2340(4) 0.126(3) Uani 0.25 1 d . . P . .
H10G H 0.655175 0.499763 0.239845 0.189 Uiso 0.25 1 calc R U P . .
H10H H 0.625617 0.475224 0.213669 0.189 Uiso 0.25 1 calc R U P . .
H10I H 0.644200 0.402316 0.234147 0.189 Uiso 0.25 1 calc R U P . .
O2' O 0.97578(18) 0.5563(7) 0.24162(11) 0.209(2) Uani 0.25 1 d D . P A -1
C11' C 0.8983(9) 0.680(2) 0.2386(5) 0.180(4) Uani 0.25 1 d . . P A -1
H11A H 0.877950 0.643057 0.231000 0.269 Uiso 0.25 1 calc R U P A -1
H11B H 0.916635 0.691908 0.222364 0.269 Uiso 0.25 1 calc R U P A -1
H11C H 0.887030 0.733966 0.245528 0.269 Uiso 0.25 1 calc R U P A -1
C12' C 0.95308(19) 0.5741(5) 0.26426(11) 0.209(2) Uani 0.25 1 d D . P A -1
C13' C 0.92180(18) 0.6307(5) 0.2685(3) 0.209(2) Uani 0.25 1 d D . P A -1
C14' C 0.9161(9) 0.7092(15) 0.2939(4) 0.167(4) Uani 0.25 1 d . . P A -1
H14' H 0.909774 0.767489 0.291296 0.201 Uiso 0.25 1 calc R U P A -1
C15' C 0.9229(10) 0.6666(13) 0.3172(5) 0.195(3) Uani 0.25 1 d . . P A -1
H15A H 0.900230 0.679448 0.329856 0.234 Uiso 0.25 1 calc R U P A -1
H15B H 0.944046 0.699294 0.326538 0.234 Uiso 0.25 1 calc R U P A -1
C16' C 0.9309(6) 0.5907(10) 0.3253(4) 0.1133(14) Uani 0.25 1 d . . P A -1
H16' H 0.905403 0.562550 0.322697 0.136 Uiso 0.25 1 calc R U P A -1
C17' C 0.9570(5) 0.5428(9) 0.29651(10) 0.151(2) Uani 0.25 1 d D . P A -1
H17D H 0.984410 0.547051 0.302009 0.181 Uiso 0.25 1 calc R U P A -1
H17E H 0.950374 0.481631 0.296572 0.181 Uiso 0.25 1 calc R U P A -1
C18' C 0.9444(4) 0.5492(6) 0.3517(3) 0.0771(11) Uani 0.25 1 d . . P A -1
C19' C 0.9257(5) 0.5286(8) 0.3750(3) 0.0933(19) Uani 0.25 1 d . . P A -1
H19A H 0.938838 0.509397 0.392463 0.112 Uiso 0.25 1 calc R U P A -1
H19B H 0.898582 0.532443 0.374978 0.112 Uiso 0.25 1 calc R U P A -1
C20' C 0.9830(5) 0.5390(8) 0.3565(4) 0.103(3) Uani 0.25 1 d . . P A -1
H20A H 0.992079 0.582462 0.370634 0.155 Uiso 0.25 1 calc R U P A -1
H20B H 0.996719 0.544863 0.337300 0.155 Uiso 0.25 1 calc R U P A -1
H20C H 0.987869 0.482454 0.364934 0.155 Uiso 0.25 1 calc R U P A -1
O3' O 0.84778(16) 0.9369(4) 0.38034(14) 0.2830(14) Uani 1 1 d D U . . .
C21' C 0.6764(3) 0.8888(6) 0.37182(16) 0.2583(14) Uani 1 1 d . U . . .
H21A H 0.683931 0.886374 0.350539 0.388 Uiso 1 1 calc R U . . .
H21B H 0.652879 0.922170 0.373854 0.388 Uiso 1 1 calc R U . . .
H21C H 0.672031 0.831054 0.379340 0.388 Uiso 1 1 calc R U . . .
C22' C 0.7023(3) 0.9834(6) 0.40701(16) 0.2494(13) Uani 1 1 d . U . . .
H22A H 0.677394 1.005264 0.411006 0.299 Uiso 1 1 calc R U . . .
H22B H 0.723827 1.005792 0.417386 0.299 Uiso 1 1 calc R U . . .
C23' C 0.74540(18) 0.8857(3) 0.38595(16) 0.2541(6) Uani 1 1 d D U . . .
H23' H 0.746133 0.879754 0.363504 0.305 Uiso 1 1 calc R U . . .
C24' C 0.78153(14) 0.9383(3) 0.39014(15) 0.2583(7) Uani 1 1 d D U . . .
H24A H 0.777952 0.995595 0.381323 0.310 Uiso 1 1 calc R U . . .
H24B H 0.787253 0.944841 0.411880 0.310 Uiso 1 1 calc R U . . .
C25' C 0.81389(15) 0.8934(5) 0.37464(16) 0.2632(7) Uani 1 1 d D U . . .
C26' C 0.7905(3) 0.7508(6) 0.39156(15) 0.2506(7) Uani 1 1 d . U . . .
H26' H 0.793831 0.691835 0.395434 0.301 Uiso 1 1 calc R U . . .
C27' C 0.7519(3) 0.7914(3) 0.39453(15) 0.2509(7) Uani 1 1 d D U . . .
H27A H 0.743903 0.784939 0.415830 0.301 Uiso 1 1 calc R U . . .
H27B H 0.733833 0.757280 0.382287 0.301 Uiso 1 1 calc R U . . .
C28' C 0.82082(18) 0.8000(5) 0.38319(17) 0.2560(7) Uani 1 1 d D U . . .
C29' C 0.85851(17) 0.7601(6) 0.38097(19) 0.2683(15) Uani 1 1 d D U . . .
H29A H 0.873366 0.772801 0.399172 0.402 Uiso 1 1 calc R U . . .
H29B H 0.871984 0.782247 0.363255 0.402 Uiso 1 1 calc R U . . .
H29C H 0.855449 0.698400 0.379005 0.402 Uiso 1 1 calc R U . . .
C30' C 0.7064(3) 0.9280(6) 0.38896(15) 0.2476(8) Uani 1 1 d . U . . .
N1 N 0.79342(6) 0.48112(13) 0.52422(5) 0.0458(5) Uani 1 1 d . . . . .
N2 N 0.72651(5) 0.49208(13) 0.51587(4) 0.0447(5) Uani 1 1 d . . . . .
N3 N 0.76926(6) 0.55428(14) 0.48117(5) 0.0478(5) Uani 1 1 d . . . . .
N4 N 0.68704(7) 0.30396(16) 0.65354(5) 0.0591(6) Uani 1 1 d . . . . .
N6 N 0.95361(7) 0.65249(19) 0.43526(6) 0.0759(7) Uani 1 1 d . . . . .
N7 N 0.93507(6) 0.86144(16) 0.47841(5) 0.0567(6) Uani 1 1 d . . . . .
N007 N 0.52404(6) 0.84397(14) 0.47330(5) 0.0491(5) Uani 1 1 d . . . . .
N8 N 0.76407(5) 0.69850(12) 0.53973(4) 0.0411(4) Uani 1 1 d . . . . .
N9 N 0.69602(5) 0.70507(12) 0.54124(4) 0.0422(4) Uani 1 1 d . . . . .
N10 N 0.73020(5) 0.77307(13) 0.50182(4) 0.0426(5) Uani 1 1 d . . . . .
N11 N 0.76544(8) 0.4820(2) 0.67767(6) 0.0895(8) Uani 1 1 d . . . . .
N12 N 0.60536(7) 0.69252(16) 0.39848(5) 0.0579(6) Uani 1 1 d . . . . .
C1 C 0.73000(6) 0.68071(15) 0.55247(5) 0.0394(5) Uani 1 1 d . . . . .
C2 C 0.73059(6) 0.63236(15) 0.58114(5) 0.0402(5) Uani 1 1 d . . . . .
C3 C 0.69687(7) 0.61076(17) 0.59563(6) 0.0522(6) Uani 1 1 d . . . . .
H3 H 0.672903 0.624686 0.586760 0.063 Uiso 1 1 calc R U . . .
C4 C 0.69807(8) 0.56874(18) 0.62311(6) 0.0569(6) Uani 1 1 d . . . . .
H4 H 0.674814 0.554419 0.633004 0.068 Uiso 1 1 calc R U . . .
C5 C 0.73279(8) 0.54732(17) 0.63636(6) 0.0508(6) Uani 1 1 d . . . . .
C6 C 0.76636(8) 0.56851(18) 0.62121(6) 0.0520(6) Uani 1 1 d . . . . .
H6 H 0.790381 0.553980 0.629863 0.062 Uiso 1 1 calc R U . . .
C7 C 0.76541(7) 0.60968(17) 0.59423(6) 0.0465(6) Uani 1 1 d . . . . .
H7 H 0.788706 0.623073 0.584225 0.056 Uiso 1 1 calc R U . . .
C8 C 0.73414(9) 0.5038(2) 0.66550(6) 0.0671(7) Uani 1 1 d . . . . .
H8 H 0.710794 0.491582 0.675609 0.081 Uiso 1 1 calc R U . . .
C9 C 0.76524(12) 0.4457(4) 0.70653(8) 0.1235(9) Uani 1 1 d . . . . .
C10 C 0.74075(18) 0.4710(5) 0.72853(10) 0.1674(16) Uani 1 1 d . . . . .
H10 H 0.722429 0.514783 0.725370 0.201 Uiso 1 1 calc R U . . .
C11 C 0.74431(17) 0.4264(5) 0.75773(10) 0.1997(8) Uani 1 1 d . . . . .
H11 H 0.727295 0.442655 0.773415 0.240 Uiso 1 1 calc R U . . .
C12 C 0.76897(17) 0.3663(5) 0.76366(11) 0.1997(8) Uani 1 1 d . U . . .
C13 C 0.79226(17) 0.3477(6) 0.74221(11) 0.2239(19) Uani 1 1 d . U . . .
H13 H 0.811666 0.307051 0.746377 0.269 Uiso 1 1 calc R U . . .
C14 C 0.79128(16) 0.3825(5) 0.71337(11) 0.1849(12) Uani 1 1 d . . . . .
H14 H 0.808533 0.362667 0.698368 0.222 Uiso 1 1 calc R U . . .
C15 C 0.76861(17) 0.3348(5) 0.79636(11) 0.1997(8) Uani 1 1 d . . . . .
C16 C 0.78799(16) 0.3890(5) 0.81670(10) 0.1997(8) Uani 1 1 d . . . . .
H16A H 0.769676 0.428774 0.825719 0.300 Uiso 1 1 calc R U . . .
H16B H 0.807786 0.420897 0.805856 0.300 Uiso 1 1 calc R U . . .
H16C H 0.799954 0.354919 0.832623 0.300 Uiso 1 1 calc R U . . .
C17 C 0.79392(16) 0.2458(5) 0.79657(11) 0.1997(8) Uani 1 1 d . . . . .
H17A H 0.791798 0.218684 0.816391 0.300 Uiso 1 1 calc R U . . .
H17B H 0.820847 0.258928 0.792399 0.300 Uiso 1 1 calc R U . . .
H17C H 0.784096 0.207227 0.781047 0.300 Uiso 1 1 calc R U . . .
C18 C 0.72764(17) 0.3105(5) 0.80580(11) 0.1997(8) Uani 1 1 d . U . . .
C19 C 0.7105(2) 0.3410(5) 0.83072(11) 0.2071(18) Uani 1 1 d . U . . .
H19 H 0.724354 0.375884 0.844400 0.248 Uiso 1 1 calc R U . . .
C20 C 0.67234(19) 0.3211(5) 0.83630(11) 0.1771(13) Uani 1 1 d . . . . .
H20 H 0.660048 0.345068 0.853412 0.212 Uiso 1 1 calc R U . . .
C21 C 0.65241(15) 0.2691(4) 0.81826(9) 0.1346(12) Uani 1 1 d . . . . .
H21 H 0.626400 0.256696 0.822753 0.162 Uiso 1 1 calc R U . . .
C22 C 0.66972(12) 0.2329(4) 0.79278(8) 0.1148(9) Uani 1 1 d . . . . .
C23 C 0.70737(13) 0.2557(5) 0.78730(9) 0.1658(12) Uani 1 1 d . U . . .
H23 H 0.719852 0.232742 0.770094 0.199 Uiso 1 1 calc R U . . .
C24 C 0.64875(13) 0.1727(4) 0.77083(9) 0.1216(7) Uani 1 1 d . . . . .
C25 C 0.60583(13) 0.1745(4) 0.77524(10) 0.141(2) Uani 1 1 d . . . . .
H25A H 0.596389 0.232532 0.772310 0.212 Uiso 1 1 calc R U . . .
H25B H 0.599625 0.155429 0.795711 0.212 Uiso 1 1 calc R U . . .
H25C H 0.593633 0.136544 0.760564 0.212 Uiso 1 1 calc R U . . .
C26 C 0.6616(2) 0.0876(4) 0.77656(11) 0.1762(18) Uani 1 1 d . . . . .
H26A H 0.651312 0.049385 0.761092 0.264 Uiso 1 1 calc R U . . .
H26B H 0.652626 0.069293 0.796468 0.264 Uiso 1 1 calc R U . . .
H26C H 0.689661 0.085896 0.776031 0.264 Uiso 1 1 calc R U . . .
C27 C 0.65790(11) 0.2039(3) 0.73855(8) 0.0949(8) Uani 1 1 d . . . . .
C28 C 0.67925(14) 0.1529(3) 0.71798(8) 0.1110(11) Uani 1 1 d . . . . .
H28 H 0.687095 0.097258 0.723587 0.133 Uiso 1 1 calc R U . . .
C29 C 0.68856(13) 0.1848(3) 0.68968(8) 0.0963(10) Uani 1 1 d . . . . .
H29 H 0.702144 0.150399 0.675704 0.116 Uiso 1 1 calc R U . . .
C30 C 0.67799(9) 0.2675(2) 0.68175(6) 0.0664(6) Uani 1 1 d . . . . .
C31 C 0.65736(9) 0.3162(3) 0.70206(7) 0.0835(8) Uani 1 1 d . . . . .
H31 H 0.649479 0.371938 0.696659 0.100 Uiso 1 1 calc R U . . .
C32 C 0.64819(10) 0.2841(3) 0.73011(8) 0.0940(8) Uani 1 1 d . . . . .
H32 H 0.634677 0.319153 0.743935 0.113 Uiso 1 1 calc R U . . .
C33 C 0.72025(8) 0.29529(18) 0.64251(6) 0.0560(6) Uani 1 1 d . . . . .
H33 H 0.738996 0.263845 0.653322 0.067 Uiso 1 1 calc R U . . .
C34 C 0.73025(7) 0.33296(17) 0.61335(6) 0.0504(5) Uani 1 1 d . . . . .
C35 C 0.70155(8) 0.36291(18) 0.59444(6) 0.0514(6) Uani 1 1 d . . . . .
H35 H 0.675459 0.355538 0.599938 0.062 Uiso 1 1 calc R U . . .
C36 C 0.71058(7) 0.40322(17) 0.56779(6) 0.0478(6) Uani 1 1 d . . . . .
H36 H 0.690611 0.422827 0.554998 0.057 Uiso 1 1 calc R U . . .
C37 C 0.74861(7) 0.41559(15) 0.55935(5) 0.0431(5) Uani 1 1 d . . . . .
C38 C 0.77761(7) 0.38451(16) 0.57791(6) 0.0471(5) Uani 1 1 d . . . . .
H38 H 0.803687 0.391826 0.572374 0.057 Uiso 1 1 calc R U . . .
C39 C 0.76832(7) 0.34297(17) 0.60442(6) 0.0513(6) Uani 1 1 d . . . . .
H39 H 0.788210 0.320872 0.616764 0.062 Uiso 1 1 calc R U . . .
C40 C 0.75696(6) 0.46473(15) 0.53152(5) 0.0413(5) Uani 1 1 d . . . . .
C41 C 0.79792(7) 0.52561(16) 0.49913(6) 0.0452(5) Uani 1 1 d . . . . .
C42 C 0.83731(7) 0.54758(17) 0.48942(6) 0.0493(5) Uani 1 1 d . . . . .
C43 C 0.84305(8) 0.5960(2) 0.46353(7) 0.0624(7) Uani 1 1 d . . . . .
H43 H 0.821543 0.614736 0.452204 0.075 Uiso 1 1 calc R U . . .
C44 C 0.87918(8) 0.6172(2) 0.45412(7) 0.0680(8) Uani 1 1 d . . . . .
H44 H 0.882390 0.648938 0.436072 0.082 Uiso 1 1 calc R U . . .
C45 C 0.91152(8) 0.59266(19) 0.47076(7) 0.0586(6) Uani 1 1 d . . . . .
C46 C 0.90582(7) 0.54533(18) 0.49700(7) 0.0570(6) Uani 1 1 d . . . . .
H46 H 0.927286 0.528944 0.508816 0.068 Uiso 1 1 calc R U . . .
C47 C 0.86952(7) 0.52197(17) 0.50603(7) 0.0532(6) Uani 1 1 d . . . . .
H47 H 0.866296 0.488296 0.523632 0.064 Uiso 1 1 calc R U . . .
C48 C 0.94996(8) 0.61804(19) 0.46018(7) 0.0622(7) Uani 1 1 d . . . . .
H48 H 0.971793 0.607962 0.472459 0.075 Uiso 1 1 calc R U . . .
C49 C 0.98946(8) 0.6756(2) 0.42254(8) 0.0761(8) Uani 1 1 d . . . . .
C50 C 0.98755(10) 0.7192(3) 0.39542(9) 0.1080(10) Uani 1 1 d . . . . .
H50 H 0.963167 0.733917 0.387453 0.130 Uiso 1 1 calc R U . . .
C51 C 1.02023(9) 0.7420(3) 0.37960(9) 0.1020(11) Uani 1 1 d . . . . .
H51 H 1.018070 0.774063 0.361513 0.122 Uiso 1 1 calc R U . . .
C52 C 1.05621(9) 0.7181(2) 0.39017(8) 0.0696(7) Uani 1 1 d . . . . .
C53 C 1.05809(8) 0.67589(19) 0.41731(7) 0.0621(7) Uani 1 1 d . . . . .
H53 H 1.082468 0.661378 0.425320 0.075 Uiso 1 1 calc R U . . .
C54 C 1.02544(8) 0.6540(2) 0.43329(7) 0.0627(7) Uani 1 1 d . . . . .
H54 H 1.027741 0.623814 0.451768 0.075 Uiso 1 1 calc R U . . .
C55 C 1.09154(9) 0.7484(2) 0.37190(8) 0.0729(6) Uani 1 1 d . . . . .
C56 C 1.12925(9) 0.7197(2) 0.38616(9) 0.0777(9) Uani 1 1 d . . . . .
H56A H 1.150740 0.740735 0.374055 0.117 Uiso 1 1 calc R U . . .
H56B H 1.130055 0.657492 0.386901 0.117 Uiso 1 1 calc R U . . .
H56C H 1.131120 0.742569 0.406666 0.117 Uiso 1 1 calc R U . . .
C57 C 1.08832(12) 0.7110(3) 0.33925(9) 0.1016(12) Uani 1 1 d . . . . .
H57A H 1.064251 0.729782 0.330034 0.152 Uiso 1 1 calc R U . . .
H57B H 1.088762 0.648755 0.340217 0.152 Uiso 1 1 calc R U . . .
H57C H 1.109935 0.731009 0.327065 0.152 Uiso 1 1 calc R U . . .
C58 C 1.08398(7) 0.88767(18) 0.39914(6) 0.0533(6) Uani 1 1 d . . . . .
H58 H 1.079428 0.854334 0.416641 0.064 Uiso 1 1 calc R U . . .
C59 C 1.09122(8) 0.8464(2) 0.37202(7) 0.0600(6) Uani 1 1 d . . . . .
C60 C 1.09848(8) 0.8954(2) 0.34655(7) 0.0668(7) Uani 1 1 d . . . . .
H60 H 1.103553 0.869130 0.327684 0.080 Uiso 1 1 calc R U . . .
C61 C 1.09819(9) 0.9829(2) 0.34914(7) 0.0737(8) Uani 1 1 d . . . . .
H61 H 1.103294 1.016680 0.331841 0.088 Uiso 1 1 calc R U . . .
C62 C 1.09065(8) 1.0224(2) 0.37626(7) 0.0616(7) Uani 1 1 d . . . . .
H62 H 1.090680 1.082682 0.377299 0.074 Uiso 1 1 calc R U . . .
C63 C 1.08312(7) 0.97608(18) 0.40172(6) 0.0526(5) Uani 1 1 d . . . . .
C64 C 1.07419(8) 1.01385(19) 0.43254(6) 0.0564(5) Uani 1 1 d . . . . .
C65 C 1.10836(8) 0.9975(2) 0.45357(7) 0.0655(8) Uani 1 1 d . . . . .
H65A H 1.112902 0.936160 0.455112 0.098 Uiso 1 1 calc R U . . .
H65B H 1.102738 1.020525 0.473619 0.098 Uiso 1 1 calc R U . . .
H65C H 1.131229 1.025285 0.445396 0.098 Uiso 1 1 calc R U . . .
C66 C 1.06705(11) 1.1095(2) 0.43110(8) 0.0775(9) Uani 1 1 d . . . . .
H66A H 1.090624 1.138519 0.424936 0.116 Uiso 1 1 calc R U . . .
H66B H 1.059182 1.130071 0.451027 0.116 Uiso 1 1 calc R U . . .
H66C H 1.046750 1.121365 0.416428 0.116 Uiso 1 1 calc R U . . .
C67 C 1.03709(7) 0.97098(18) 0.44490(6) 0.0524(6) Uani 1 1 d . . . . .
C68 C 1.00398(9) 0.9765(3) 0.42907(8) 0.1032(11) Uani 1 1 d . . . . .
H68 H 1.003914 1.006020 0.410387 0.124 Uiso 1 1 calc R U . . .
C69 C 0.97041(9) 0.9404(3) 0.43925(8) 0.1119(9) Uani 1 1 d . . . . .
H69 H 0.947874 0.946008 0.427402 0.134 Uiso 1 1 calc R U . . .
C70 C 0.96857(7) 0.89760(19) 0.46545(6) 0.0536(6) Uani 1 1 d . . . . .
C71 C 1.00179(8) 0.8918(2) 0.48211(7) 0.0737(8) Uani 1 1 d . . . . .
H71 H 1.001555 0.862738 0.500891 0.088 Uiso 1 1 calc R U . . .
C72 C 1.03531(9) 0.9275(2) 0.47182(7) 0.0763(8) Uani 1 1 d . . . . .
H72 H 1.057875 0.922085 0.483630 0.092 Uiso 1 1 calc R U . . .
C73 C 0.90436(7) 0.86286(19) 0.46385(6) 0.0559(7) Uani 1 1 d . . . . .
H73 H 0.904146 0.886442 0.444129 0.067 Uiso 1 1 calc R U . . .
C74 C 0.86817(7) 0.82845(18) 0.47672(6) 0.0519(6) Uani 1 1 d . . . . .
C75 C 0.83399(8) 0.8428(2) 0.46135(6) 0.0599(7) Uani 1 1 d . . . . .
H75 H 0.834103 0.871922 0.442571 0.072 Uiso 1 1 calc R U . . .
C76 C 0.79974(7) 0.81436(19) 0.47366(6) 0.0552(6) Uani 1 1 d . . . . .
H76 H 0.776416 0.823856 0.463154 0.066 Uiso 1 1 calc R U . . .
C77 C 0.79921(7) 0.77253(16) 0.50093(5) 0.0423(5) Uani 1 1 d . . . . .
C78 C 0.83333(7) 0.7585(2) 0.51588(6) 0.0547(7) Uani 1 1 d . . . . .
H78 H 0.833326 0.728872 0.534545 0.066 Uiso 1 1 calc R U . . .
C79 C 0.86771(7) 0.7876(2) 0.50383(6) 0.0570(7) Uani 1 1 d . . . . .
H79 H 0.890958 0.778859 0.514520 0.068 Uiso 1 1 calc R U . . .
C80 C 0.76250(6) 0.74644(15) 0.51466(5) 0.0412(5) Uani 1 1 d . . . . .
C81 C 0.69776(6) 0.75031(15) 0.51582(5) 0.0417(5) Uani 1 1 d . . . . .
C82 C 0.66119(7) 0.77722(15) 0.50201(5) 0.0424(5) Uani 1 1 d . . . . .
C83 C 0.62656(7) 0.76143(18) 0.51606(6) 0.0515(6) Uani 1 1 d . . . . .
H83 H 0.626372 0.733974 0.535139 0.062 Uiso 1 1 calc R U . . .
C84 C 0.59252(7) 0.78450(18) 0.50307(6) 0.0533(6) Uani 1 1 d . . . . .
H84 H 0.569051 0.772544 0.513051 0.064 Uiso 1 1 calc R U . . .
C85 C 0.59232(7) 0.82535(17) 0.47533(6) 0.0472(5) Uani 1 1 d . . . . .
C86 C 0.62711(7) 0.84313(17) 0.46101(6) 0.0494(6) Uani 1 1 d . . . . .
H86 H 0.627214 0.871297 0.442064 0.059 Uiso 1 1 calc R U . . .
C87 C 0.66117(7) 0.81998(17) 0.47427(6) 0.0478(6) Uani 1 1 d . . . . .
H87 H 0.684733 0.833005 0.464609 0.057 Uiso 1 1 calc R U . . .
C88 C 0.55634(7) 0.84902(17) 0.46031(6) 0.0507(6) Uani 1 1 d . . . . .
H88 H 0.557310 0.868868 0.440089 0.061 Uiso 1 1 calc R U . . .
C89 C 0.49097(7) 0.86345(17) 0.45567(6) 0.0497(5) Uani 1 1 d . . . . .
C90 C 0.49038(8) 0.92928(19) 0.43512(7) 0.0611(6) Uani 1 1 d . . . . .
H90 H 0.511624 0.966713 0.433419 0.073 Uiso 1 1 calc R U . . .
C91 C 0.45828(8) 0.9402(2) 0.41690(7) 0.0633(7) Uani 1 1 d . . . . .
H91 H 0.457597 0.986610 0.403209 0.076 Uiso 1 1 calc R U . . .
C92 C 0.42740(7) 0.88545(17) 0.41819(6) 0.0519(5) Uani 1 1 d . . . . .
C93 C 0.42774(7) 0.82426(17) 0.44002(6) 0.0514(6) Uani 1 1 d . . . . .
H93 H 0.405996 0.788565 0.442396 0.062 Uiso 1 1 calc R U . . .
C94 C 0.45934(7) 0.81293(17) 0.45894(6) 0.0506(6) Uani 1 1 d . . . . .
H94 H 0.458858 0.770189 0.474071 0.061 Uiso 1 1 calc R U . . .
C95 C 0.39441(8) 0.89634(18) 0.39547(6) 0.0571(5) Uani 1 1 d . . . . .
C96 C 0.36629(7) 0.82018(18) 0.39650(6) 0.0530(7) Uani 1 1 d . . . . .
H96A H 0.380700 0.766942 0.394809 0.079 Uiso 1 1 calc R U . . .
H96B H 0.348141 0.824529 0.379710 0.079 Uiso 1 1 calc R U . . .
H96C H 0.352239 0.820925 0.415632 0.079 Uiso 1 1 calc R U . . .
C97 C 0.37189(9) 0.9770(2) 0.40422(8) 0.0715(8) Uani 1 1 d . . . . .
H97A H 0.361876 0.970743 0.424744 0.107 Uiso 1 1 calc R U . . .
H97B H 0.350554 0.984980 0.390139 0.107 Uiso 1 1 calc R U . . .
H97C H 0.388929 1.026402 0.403322 0.107 Uiso 1 1 calc R U . . .
C98 C 0.41099(8) 0.8975(2) 0.36402(7) 0.0642(6) Uani 1 1 d . . . . .
C99 C 0.40113(11) 0.9591(3) 0.34269(8) 0.0942(9) Uani 1 1 d . . . . .
H99 H 0.383310 1.002406 0.347844 0.113 Uiso 1 1 calc R U . . .
C100 C 0.41665(12) 0.9578(3) 0.31499(9) 0.1149(9) Uani 1 1 d . . . . .
H100 H 0.410218 1.001169 0.300983 0.138 Uiso 1 1 calc R U . . .
C101 C 0.44198(11) 0.8939(3) 0.30641(8) 0.1015(8) Uani 1 1 d . . . . .
H101 H 0.452122 0.892924 0.286528 0.122 Uiso 1 1 calc R U . . .
C102 C 0.45240(8) 0.8315(3) 0.32700(6) 0.0744(6) Uani 1 1 d . . . . .
C103 C 0.43724(7) 0.8353(2) 0.35542(6) 0.0568(6) Uani 1 1 d . . . . .
H103 H 0.444898 0.793941 0.369839 0.068 Uiso 1 1 calc R U . . .
C104 C 0.47764(9) 0.7532(3) 0.31879(6) 0.0754(6) Uani 1 1 d . . . . .
C105 C 0.49864(11) 0.7633(4) 0.28838(7) 0.1153(17) Uani 1 1 d . . . . .
H10A H 0.513573 0.816077 0.288559 0.173 Uiso 1 1 calc R U . . .
H10B H 0.479837 0.765453 0.271992 0.173 Uiso 1 1 calc R U . . .
H10C H 0.515852 0.714901 0.285291 0.173 Uiso 1 1 calc R U . . .
C106 C 0.45038(10) 0.6748(3) 0.31553(7) 0.0871(9) Uani 1 1 d . . . . .
H10D H 0.465425 0.622329 0.316703 0.131 Uiso 1 1 calc R U . . .
H10E H 0.437237 0.677431 0.296019 0.131 Uiso 1 1 calc R U . . .
H10F H 0.431402 0.675572 0.331810 0.131 Uiso 1 1 calc R U . . .
C107 C 0.50875(8) 0.7361(2) 0.34274(6) 0.0627(6) Uani 1 1 d . . . . .
C108 C 0.51359(9) 0.6592(2) 0.35653(7) 0.0718(7) Uani 1 1 d . . . . .
H108 H 0.495550 0.615105 0.352997 0.086 Uiso 1 1 calc R U . . .
C109 C 0.54454(8) 0.6442(2) 0.37570(7) 0.0665(7) Uani 1 1 d . . . . .
H109 H 0.547165 0.590185 0.385021 0.080 Uiso 1 1 calc R U . . .
C110 C 0.57142(8) 0.7066(2) 0.38139(6) 0.0589(6) Uani 1 1 d . . . . .
C111 C 0.56599(9) 0.7860(2) 0.36805(7) 0.0668(7) Uani 1 1 d . . . . .
H111 H 0.583751 0.830562 0.371777 0.080 Uiso 1 1 calc R U . . .
C112 C 0.53480(9) 0.8002(2) 0.34940(7) 0.0717(7) Uani 1 1 d . . . . .
H112 H 0.531126 0.855119 0.340958 0.086 Uiso 1 1 calc R U . . .
C113 C 0.60343(8) 0.64754(18) 0.42190(6) 0.0528(6) Uani 1 1 d . . . . .
H113 H 0.578927 0.629461 0.428671 0.063 Uiso 1 1 calc R U . . .
C114 C 0.63766(8) 0.62148(17) 0.43941(6) 0.0503(5) Uani 1 1 d . . . . .
C115 C 0.63290(8) 0.57726(19) 0.46582(6) 0.0549(6) Uani 1 1 d . . . . .
H115 H 0.607762 0.565300 0.472839 0.066 Uiso 1 1 calc R U . . .
C116 C 0.66404(7) 0.54991(19) 0.48232(6) 0.0535(6) Uani 1 1 d . . . . .
H116 H 0.659971 0.519099 0.500467 0.064 Uiso 1 1 calc R U . . .
C117 C 0.70124(7) 0.56660(16) 0.47290(5) 0.0446(5) Uani 1 1 d . . . . .
C118 C 0.70616(8) 0.61336(19) 0.44641(6) 0.0540(6) Uani 1 1 d . . . . .
H118 H 0.731249 0.627079 0.439697 0.065 Uiso 1 1 calc R U . . .
C119 C 0.67482(8) 0.63977(19) 0.42990(6) 0.0563(7) Uani 1 1 d . . . . .
H119 H 0.678631 0.670886 0.411785 0.068 Uiso 1 1 calc R U . . .
C120 C 0.73419(7) 0.53638(16) 0.49092(5) 0.0438(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1' C6' 1.357(6) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C1' C2' 1.526(7) . ?
C2' C3' 1.384(7) . ?
C2' C4' 1.493(10) . ?
C3' H3'A 0.9500 . ?
C3' H3'B 0.9500 . ?
C4' H4' 1.0000 . ?
C4' C5' 1.504(13) . ?
C4' C9' 1.596(11) . ?
C5' H5'A 0.9900 . ?
C5' H5'B 0.9900 . ?
C5' C6' 1.486(5) . ?
C6' C7' 1.595(6) . ?
C7' C8' 1.424(14) . ?
C7' C10' 1.26(2) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.557(7) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C10' H10G 0.9800 . ?
C10' H10H 0.9800 . ?
C10' H10I 0.9800 . ?
O2' C12' 1.309(6) . ?
C11' H11A 0.9800 . ?
C11' H11B 0.9800 . ?
C11' H11C 0.9800 . ?
C11' C13' 1.75(3) . ?
C12' C13' 1.422(7) . ?
C12' C17' 1.519(7) . ?
C13' C14' 1.68(2) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.26(3) . ?
C15' H15A 0.9900 . ?
C15' H15B 0.9900 . ?
C15' C16' 1.28(2) . ?
C16' H16' 1.0000 . ?
C16' C17' 1.74(2) . ?
C16' C18' 1.422(19) . ?
C17' H17D 0.9900 . ?
C17' H17E 0.9900 . ?
C18' C19' 1.26(2) . ?
C18' C20' 1.37(2) . ?
C19' H19A 0.9500 . ?
C19' H19B 0.9500 . ?
C20' H20A 0.9800 . ?
C20' H20B 0.9800 . ?
C20' H20C 0.9800 . ?
O3' C25' 1.390(7) . ?
C21' H21A 0.9800 . ?
C21' H21B 0.9800 . ?
C21' H21C 0.9800 . ?
C21' C30' 1.432(13) . ?
C22' H22A 0.9500 . ?
C22' H22B 0.9500 . ?
C22' C30' 1.193(11) . ?
C23' H23' 1.0000 . ?
C23' C24' 1.520(6) . ?
C23' C27' 1.548(6) . ?
C23' C30' 1.522(13) . ?
C24' H24A 0.9900 . ?
C24' H24B 0.9900 . ?
C24' C25' 1.499(6) . ?
C25' C28' 1.537(11) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.499(13) . ?
C26' C28' 1.362(13) . ?
C27' H27A 0.9900 . ?
C27' H27B 0.9900 . ?
C28' C29' 1.461(7) . ?
C29' H29A 0.9800 . ?
C29' H29B 0.9800 . ?
C29' H29C 0.9800 . ?
N1 C40 1.338(3) . ?
N1 C41 1.324(3) . ?
N2 C40 1.340(3) . ?
N2 C120 1.335(3) . ?
N3 C41 1.356(3) . ?
N3 C120 1.329(3) . ?
N4 C30 1.412(4) . ?
N4 C33 1.266(4) . ?
N6 C48 1.238(4) . ?
N6 C49 1.420(4) . ?
N7 C70 1.422(3) . ?
N7 C73 1.252(3) . ?
N007 C88 1.269(3) . ?
N007 C89 1.427(3) . ?
N8 C1 1.346(3) . ?
N8 C80 1.345(3) . ?
N9 C1 1.342(3) . ?
N9 C81 1.334(3) . ?
N10 C80 1.331(3) . ?
N10 C81 1.340(3) . ?
N11 C8 1.266(4) . ?
N11 C9 1.401(5) . ?
N12 C110 1.424(4) . ?
N12 C113 1.259(3) . ?
C1 C2 1.482(3) . ?
C2 C3 1.383(3) . ?
C2 C7 1.394(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
C5 C6 1.391(4) . ?
C5 C8 1.463(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.361(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.357(7) . ?
C9 C14 1.382(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.478(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.305(10) . ?
C12 C13 1.285(8) . ?
C12 C15 1.533(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.414(9) . ?
C15 C17 1.655(11) . ?
C15 C18 1.538(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.345(9) . ?
C18 C23 1.385(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.339(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(6) . ?
C22 C23 1.384(6) . ?
C22 C24 1.544(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.512(6) . ?
C24 C26 1.435(8) . ?
C24 C27 1.546(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.426(6) . ?
C27 C32 1.359(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(5) . ?
C30 C31 1.384(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.465(4) . ?
C34 C35 1.389(4) . ?
C34 C39 1.396(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(3) . ?
C37 C38 1.393(3) . ?
C37 C40 1.485(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(4) . ?
C39 H39 0.9500 . ?
C41 C42 1.482(3) . ?
C42 C43 1.393(4) . ?
C42 C47 1.403(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.403(4) . ?
C45 C46 1.396(4) . ?
C45 C48 1.476(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.386(5) . ?
C49 C54 1.386(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.392(5) . ?
C52 C53 1.376(5) . ?
C52 C55 1.551(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.528(5) . ?
C55 C57 1.567(5) . ?
C55 C59 1.543(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.390(4) . ?
C58 C63 1.396(4) . ?
C59 C60 1.390(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.369(4) . ?
C63 C64 1.523(4) . ?
C64 C65 1.536(4) . ?
C64 C66 1.527(4) . ?
C64 C67 1.560(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.355(4) . ?
C67 C72 1.377(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.378(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.344(5) . ?
C70 C71 1.378(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.376(4) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C73 C74 1.488(4) . ?
C74 C75 1.393(4) . ?
C74 C79 1.363(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.389(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.377(4) . ?
C77 C78 1.381(3) . ?
C77 C80 1.477(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.391(4) . ?
C79 H79 0.9500 . ?
C81 C82 1.478(3) . ?
C82 C83 1.383(3) . ?
C82 C87 1.402(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.369(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.388(4) . ?
C85 C86 1.398(3) . ?
C85 C88 1.470(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.375(3) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.380(4) . ?
C89 C94 1.368(4) . ?
C90 H90 0.9500 . ?
C90 C91 1.392(4) . ?
C91 H91 0.9500 . ?
C91 C92 1.381(4) . ?
C92 C93 1.365(4) . ?
C92 C95 1.539(4) . ?
C93 H93 0.9500 . ?
C93 C94 1.397(4) . ?
C94 H94 0.9500 . ?
C95 C96 1.550(4) . ?
C95 C97 1.542(4) . ?
C95 C98 1.510(4) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 C99 1.398(5) . ?
C98 C103 1.394(4) . ?
C99 H99 0.9500 . ?
C99 C100 1.343(5) . ?
C100 H100 0.9500 . ?
C100 C101 1.392(6) . ?
C101 H101 0.9500 . ?
C101 C102 1.389(5) . ?
C102 C103 1.368(4) . ?
C102 C104 1.557(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.543(4) . ?
C104 C106 1.564(5) . ?
C104 C107 1.543(4) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C107 C108 1.366(5) . ?
C107 C112 1.390(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.395(4) . ?
C109 H109 0.9500 . ?
C109 C110 1.381(4) . ?
C110 C111 1.395(4) . ?
C111 H111 0.9500 . ?
C111 C112 1.385(4) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C113 C114 1.483(4) . ?
C114 C115 1.372(4) . ?
C114 C119 1.394(4) . ?
C115 H115 0.9500 . ?
C115 C116 1.379(4) . ?
C116 H116 0.9500 . ?
C116 C117 1.389(4) . ?
C117 C118 1.397(4) . ?
C117 C120 1.479(3) . ?
C118 H118 0.9500 . ?
C118 C119 1.380(4) . ?
C119 H119 0.9500 . ?

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
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C2' C1' H1'A 109.5 . . ?
C2' C1' H1'B 109.5 . . ?
C2' C1' H1'C 109.5 . . ?
C3' C2' C1' 126.7(7) . . ?
C3' C2' C4' 129.1(7) . . ?
C4' C2' C1' 101.6(7) . . ?
C2' C3' H3'A 120.0 . . ?
C2' C3' H3'B 120.0 . . ?
H3'A C3' H3'B 120.0 . . ?
C2' C4' H4' 97.1 . . ?
C2' C4' C5' 113.7(7) . . ?
C2' C4' C9' 137.4(11) . . ?
C5' C4' H4' 97.1 . . ?
C5' C4' C9' 104.0(8) . . ?
C9' C4' H4' 97.1 . . ?
C4' C5' H5'A 107.2 . . ?
C4' C5' H5'B 107.2 . . ?
H5'A C5' H5'B 106.8 . . ?
C6' C5' C4' 120.6(7) . . ?
C6' C5' H5'A 107.2 . . ?
C6' C5' H5'B 107.2 . . ?
O1' C6' C5' 127.8(5) . . ?
O1' C6' C7' 115.2(5) . . ?
C5' C6' C7' 116.6(4) . . ?
C8' C7' C6' 122.5(7) . . ?
C10' C7' C6' 109.5(10) . . ?
C10' C7' C8' 101.1(11) . . ?
C7' C8' H8' 132.3 . . ?
C7' C8' C9' 95.3(8) . . ?
C9' C8' H8' 132.3 . . ?
C4' C9' H9'A 101.3 . . ?
C4' C9' H9'B 101.3 . . ?
C8' C9' C4' 142.6(11) . . ?
C8' C9' H9'A 101.3 . . ?
C8' C9' H9'B 101.3 . . ?
H9'A C9' H9'B 104.5 . . ?
C7' C10' H10G 109.5 . . ?
C7' C10' H10H 109.5 . . ?
C7' C10' H10I 109.4 . . ?
H10G C10' H10H 109.5 . . ?
H10G C10' H10I 109.5 . . ?
H10H C10' H10I 109.5 . . ?
H11A C11' H11B 109.5 . . ?
H11A C11' H11C 109.5 . . ?
H11B C11' H11C 109.5 . . ?
C13' C11' H11A 109.5 . . ?
C13' C11' H11B 109.4 . . ?
C13' C11' H11C 109.5 . . ?
O2' C12' C13' 134.5(7) . . ?
O2' C12' C17' 126.8(8) . . ?
C13' C12' C17' 98.4(8) . . ?
C12' C13' C11' 122.7(12) . . ?
C12' C13' C14' 129.8(12) . . ?
C14' C13' C11' 97.1(13) . . ?
C13' C14' H14' 131.1 . . ?
C15' C14' C13' 97.9(17) . . ?
C15' C14' H14' 131.1 . . ?
C14' C15' H15A 101.9 . . ?
C14' C15' H15B 101.9 . . ?
C14' C15' C16' 140(2) . . ?
H15A C15' H15B 104.7 . . ?
C16' C15' H15A 101.9 . . ?
C16' C15' H15B 101.9 . . ?
C15' C16' H16' 100.8 . . ?
C15' C16' C17' 108.2(16) . . ?
C15' C16' C18' 137.2(16) . . ?
C17' C16' H16' 100.8 . . ?
C18' C16' H16' 100.8 . . ?
C18' C16' C17' 103.3(12) . . ?
C12' C17' C16' 120.2(11) . . ?
C12' C17' H17D 107.3 . . ?
C12' C17' H17E 107.3 . . ?
C16' C17' H17D 107.3 . . ?
C16' C17' H17E 107.3 . . ?
H17D C17' H17E 106.9 . . ?
C19' C18' C16' 128.2(15) . . ?
C19' C18' C20' 110.6(14) . . ?
C20' C18' C16' 120.5(15) . . ?
C18' C19' H19A 120.0 . . ?
C18' C19' H19B 120.0 . . ?
H19A C19' H19B 120.0 . . ?
C18' C20' H20A 109.5 . . ?
C18' C20' H20B 109.5 . . ?
C18' C20' H20C 109.5 . . ?
H20A C20' H20B 109.5 . . ?
H20A C20' H20C 109.5 . . ?
H20B C20' H20C 109.5 . . ?
H21A C21' H21B 109.5 . . ?
H21A C21' H21C 109.5 . . ?
H21B C21' H21C 109.5 . . ?
C30' C21' H21A 109.5 . . ?
C30' C21' H21B 109.5 . . ?
C30' C21' H21C 109.5 . . ?
H22A C22' H22B 120.0 . . ?
C30' C22' H22A 120.0 . . ?
C30' C22' H22B 120.0 . . ?
C24' C23' H23' 98.7 . . ?
C24' C23' C27' 111.8(5) . . ?
C27' C23' H23' 98.7 . . ?
C30' C23' H23' 98.7 . . ?
C30' C23' C24' 119.6(5) . . ?
C30' C23' C27' 121.9(6) . . ?
C23' C24' H24A 110.1 . . ?
C23' C24' H24B 110.1 . . ?
H24A C24' H24B 108.4 . . ?
C25' C24' C23' 108.2(5) . . ?
C25' C24' H24A 110.0 . . ?
C25' C24' H24B 110.1 . . ?
O3' C25' C24' 109.0(5) . . ?
O3' C25' C28' 107.0(5) . . ?
C24' C25' C28' 117.1(5) . . ?
C27' C26' H26' 120.7 . . ?
C28' C26' H26' 120.7 . . ?
C28' C26' C27' 118.7(8) . . ?
C23' C27' H27A 107.0 . . ?
C23' C27' H27B 107.0 . . ?
C26' C27' C23' 121.3(7) . . ?
C26' C27' H27A 107.0 . . ?
C26' C27' H27B 107.0 . . ?
H27A C27' H27B 106.8 . . ?
C26' C28' C25' 119.3(7) . . ?
C26' C28' C29' 118.2(8) . . ?
C29' C28' C25' 122.4(7) . . ?
C28' C29' H29A 109.5 . . ?
C28' C29' H29B 109.5 . . ?
C28' C29' H29C 109.5 . . ?
H29A C29' H29B 109.5 . . ?
H29A C29' H29C 109.5 . . ?
H29B C29' H29C 109.5 . . ?
C21' C30' C23' 114.7(7) . . ?
C22' C30' C21' 125.7(12) . . ?
C22' C30' C23' 119.1(10) . . ?
C41 N1 C40 114.7(2) . . ?
C120 N2 C40 116.0(2) . . ?
C120 N3 C41 114.7(2) . . ?
C33 N4 C30 120.2(3) . . ?
C48 N6 C49 123.9(3) . . ?
C73 N7 C70 119.3(2) . . ?
C88 N007 C89 117.2(2) . . ?
C80 N8 C1 115.29(19) . . ?
C81 N9 C1 115.2(2) . . ?
C80 N10 C81 115.7(2) . . ?
C8 N11 C9 119.7(3) . . ?
C113 N12 C110 118.8(2) . . ?
N8 C1 C2 117.02(19) . . ?
N9 C1 N8 124.5(2) . . ?
N9 C1 C2 118.5(2) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 C7 119.1(2) . . ?
C7 C2 C1 120.1(2) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.2(2) . . ?
C4 C5 C8 121.0(3) . . ?
C6 C5 C8 120.7(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
N11 C8 C5 122.1(3) . . ?
N11 C8 H8 119.0 . . ?
C5 C8 H8 119.0 . . ?
C10 C9 N11 122.7(5) . . ?
C10 C9 C14 117.9(4) . . ?
C14 C9 N11 119.4(4) . . ?
C9 C10 H10 122.0 . . ?
C9 C10 C11 115.9(6) . . ?
C11 C10 H10 122.0 . . ?
C10 C11 H11 117.4 . . ?
C12 C11 C10 125.2(5) . . ?
C12 C11 H11 117.4 . . ?
C11 C12 C15 114.8(6) . . ?
C13 C12 C11 115.7(5) . . ?
C13 C12 C15 129.2(7) . . ?
C12 C13 H13 117.4 . . ?
C12 C13 C14 125.1(7) . . ?
C14 C13 H13 117.4 . . ?
C9 C14 C13 120.1(5) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C15 C17 106.0(5) . . ?
C12 C15 C18 110.2(4) . . ?
C16 C15 C12 113.8(6) . . ?
C16 C15 C17 104.5(5) . . ?
C16 C15 C18 114.9(5) . . ?
C18 C15 C17 106.6(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C15 123.3(6) . . ?
C19 C18 C23 118.8(6) . . ?
C23 C18 C15 117.9(5) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(6) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(6) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C24 123.6(4) . . ?
C23 C22 C21 116.5(5) . . ?
C23 C22 C24 119.9(4) . . ?
C18 C23 H23 118.6 . . ?
C22 C23 C18 122.9(5) . . ?
C22 C23 H23 118.6 . . ?
C22 C24 C27 106.9(4) . . ?
C25 C24 C22 112.2(4) . . ?
C25 C24 C27 108.6(4) . . ?
C26 C24 C22 108.2(4) . . ?
C26 C24 C25 107.7(5) . . ?
C26 C24 C27 113.3(4) . . ?
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 . . ?
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 . . ?
C28 C27 C24 121.4(4) . . ?
C32 C27 C24 119.9(4) . . ?
C32 C27 C28 118.5(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 N4 122.8(3) . . ?
C31 C30 N4 117.9(3) . . ?
C31 C30 C29 119.3(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 122.0(4) . . ?
C27 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
N4 C33 H33 119.5 . . ?
N4 C33 C34 121.1(3) . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 C39 118.5(2) . . ?
C39 C34 C33 121.5(2) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(2) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 119.0(2) . . ?
C36 C37 C40 118.9(2) . . ?
C38 C37 C40 122.1(2) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.2(2) . . ?
C38 C39 H39 119.4 . . ?
N1 C40 N2 124.5(2) . . ?
N1 C40 C37 119.2(2) . . ?
N2 C40 C37 116.2(2) . . ?
N1 C41 N3 125.6(2) . . ?
N1 C41 C42 118.5(2) . . ?
N3 C41 C42 115.9(2) . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 C47 118.3(2) . . ?
C47 C42 C41 121.6(2) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 120.9(3) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C48 119.3(3) . . ?
C46 C45 C44 118.1(3) . . ?
C46 C45 C48 122.6(3) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.5(3) . . ?
C46 C47 H47 119.8 . . ?
N6 C48 C45 119.7(3) . . ?
N6 C48 H48 120.1 . . ?
C45 C48 H48 120.1 . . ?
C50 C49 N6 115.4(3) . . ?
C54 C49 N6 126.8(3) . . ?
C54 C49 C50 117.6(3) . . ?
C49 C50 H50 119.1 . . ?
C49 C50 C51 121.8(3) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.1(4) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C55 117.3(3) . . ?
C53 C52 C51 117.9(3) . . ?
C53 C52 C55 124.5(3) . . ?
C52 C53 H53 119.1 . . ?
C52 C53 C54 121.9(3) . . ?
C54 C53 H53 119.1 . . ?
C49 C54 H54 119.7 . . ?
C53 C54 C49 120.5(3) . . ?
C53 C54 H54 119.7 . . ?
C52 C55 C57 108.1(3) . . ?
C56 C55 C52 112.2(3) . . ?
C56 C55 C57 109.5(3) . . ?
C56 C55 C59 107.4(3) . . ?
C59 C55 C52 107.4(3) . . ?
C59 C55 C57 112.2(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 H58 118.7 . . ?
C59 C58 C63 122.7(3) . . ?
C63 C58 H58 118.7 . . ?
C58 C59 C55 118.1(3) . . ?
C58 C59 C60 118.5(3) . . ?
C60 C59 C55 123.4(3) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 C59 118.9(3) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.5(3) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.1(3) . . ?
C63 C62 H62 119.4 . . ?
C58 C63 C64 117.8(2) . . ?
C62 C63 C58 117.3(3) . . ?
C62 C63 C64 124.9(3) . . ?
C63 C64 C65 108.7(2) . . ?
C63 C64 C66 112.4(2) . . ?
C63 C64 C67 108.5(2) . . ?
C65 C64 C67 111.0(2) . . ?
C66 C64 C65 108.5(3) . . ?
C66 C64 C67 107.8(2) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C64 119.9(3) . . ?
C68 C67 C72 116.2(3) . . ?
C72 C67 C64 123.8(2) . . ?
C67 C68 H68 119.0 . . ?
C67 C68 C69 122.0(3) . . ?
C69 C68 H68 119.0 . . ?
C68 C69 H69 119.0 . . ?
C70 C69 C68 122.0(3) . . ?
C70 C69 H69 119.0 . . ?
C69 C70 N7 126.1(3) . . ?
C69 C70 C71 117.2(3) . . ?
C71 C70 N7 116.7(2) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.7(3) . . ?
C72 C71 H71 119.6 . . ?
C67 C72 H72 119.0 . . ?
C71 C72 C67 121.9(3) . . ?
C71 C72 H72 119.0 . . ?
N7 C73 H73 119.2 . . ?
N7 C73 C74 121.5(3) . . ?
C74 C73 H73 119.2 . . ?
C75 C74 C73 118.7(2) . . ?
C79 C74 C73 121.3(2) . . ?
C79 C74 C75 119.9(2) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.5(3) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 119.6 . . ?
C77 C76 C75 120.7(2) . . ?
C77 C76 H76 119.6 . . ?
C76 C77 C78 119.1(2) . . ?
C76 C77 C80 120.4(2) . . ?
C78 C77 C80 120.4(2) . . ?
C77 C78 H78 119.8 . . ?
C77 C78 C79 120.5(2) . . ?
C79 C78 H78 119.8 . . ?
C74 C79 C78 120.3(2) . . ?
C74 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
N8 C80 C77 117.5(2) . . ?
N10 C80 N8 124.4(2) . . ?
N10 C80 C77 118.1(2) . . ?
N9 C81 N10 124.9(2) . . ?
N9 C81 C82 117.6(2) . . ?
N10 C81 C82 117.5(2) . . ?
C83 C82 C81 121.1(2) . . ?
C83 C82 C87 118.8(2) . . ?
C87 C82 C81 120.1(2) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 C82 121.4(3) . . ?
C84 C83 H83 119.3 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.0(2) . . ?
C85 C84 H84 120.0 . . ?
C84 C85 C86 119.4(2) . . ?
C84 C85 C88 121.6(2) . . ?
C86 C85 C88 119.1(2) . . ?
C85 C86 H86 119.9 . . ?
C87 C86 C85 120.2(2) . . ?
C87 C86 H86 119.9 . . ?
C82 C87 H87 119.9 . . ?
C86 C87 C82 120.2(2) . . ?
C86 C87 H87 119.9 . . ?
N007 C88 C85 122.5(2) . . ?
N007 C88 H88 118.7 . . ?
C85 C88 H88 118.7 . . ?
C90 C89 N007 122.4(2) . . ?
C94 C89 N007 118.0(2) . . ?
C94 C89 C90 119.6(2) . . ?
C89 C90 H90 120.4 . . ?
C89 C90 C91 119.2(3) . . ?
C91 C90 H90 120.4 . . ?
C90 C91 H91 119.1 . . ?
C92 C91 C90 121.8(3) . . ?
C92 C91 H91 119.1 . . ?
C91 C92 C95 119.2(2) . . ?
C93 C92 C91 117.5(2) . . ?
C93 C92 C95 123.3(2) . . ?
C92 C93 H93 119.3 . . ?
C92 C93 C94 121.5(2) . . ?
C94 C93 H93 119.3 . . ?
C89 C94 C93 120.0(2) . . ?
C89 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C92 C95 C96 111.6(2) . . ?
C92 C95 C97 108.0(2) . . ?
C97 C95 C96 107.8(2) . . ?
C98 C95 C92 108.6(2) . . ?
C98 C95 C96 106.2(2) . . ?
C98 C95 C97 114.7(3) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 C95 122.6(3) . . ?
C103 C98 C95 119.7(3) . . ?
C103 C98 C99 117.7(3) . . ?
C98 C99 H99 119.7 . . ?
C100 C99 C98 120.5(4) . . ?
C100 C99 H99 119.7 . . ?
C99 C100 H100 119.4 . . ?
C99 C100 C101 121.2(4) . . ?
C101 C100 H100 119.4 . . ?
C100 C101 H101 120.1 . . ?
C102 C101 C100 119.8(3) . . ?
C102 C101 H101 120.1 . . ?
C101 C102 C104 123.6(3) . . ?
C103 C102 C101 118.3(3) . . ?
C103 C102 C104 117.9(3) . . ?
C98 C103 H103 118.8 . . ?
C102 C103 C98 122.5(3) . . ?
C102 C103 H103 118.8 . . ?
C102 C104 C106 107.5(3) . . ?
C105 C104 C102 113.0(3) . . ?
C105 C104 C106 106.8(3) . . ?
C105 C104 C107 106.6(3) . . ?
C107 C104 C102 112.1(3) . . ?
C107 C104 C106 110.8(3) . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
C104 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C104 C106 H10D 109.5 . . ?
C104 C106 H10E 109.5 . . ?
C104 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C108 C107 C104 123.4(3) . . ?
C108 C107 C112 117.8(3) . . ?
C112 C107 C104 118.7(3) . . ?
C107 C108 H108 119.4 . . ?
C107 C108 C109 121.2(3) . . ?
C109 C108 H108 119.4 . . ?
C108 C109 H109 119.4 . . ?
C110 C109 C108 121.2(3) . . ?
C110 C109 H109 119.4 . . ?
C109 C110 N12 123.5(3) . . ?
C109 C110 C111 117.8(3) . . ?
C111 C110 N12 118.6(3) . . ?
C110 C111 H111 119.9 . . ?
C112 C111 C110 120.3(3) . . ?
C112 C111 H111 119.9 . . ?
C107 C112 H112 119.2 . . ?
C111 C112 C107 121.6(3) . . ?
C111 C112 H112 119.2 . . ?
N12 C113 H113 118.5 . . ?
N12 C113 C114 123.0(2) . . ?
C114 C113 H113 118.5 . . ?
C115 C114 C113 119.3(2) . . ?
C115 C114 C119 118.4(2) . . ?
C119 C114 C113 122.3(2) . . ?
C114 C115 H115 119.5 . . ?
C114 C115 C116 121.0(3) . . ?
C116 C115 H115 119.5 . . ?
C115 C116 H116 119.4 . . ?
C115 C116 C117 121.2(2) . . ?
C117 C116 H116 119.4 . . ?
C116 C117 C118 117.9(2) . . ?
C116 C117 C120 120.3(2) . . ?
C118 C117 C120 121.9(2) . . ?
C117 C118 H118 119.8 . . ?
C119 C118 C117 120.5(2) . . ?
C119 C118 H118 119.8 . . ?
C114 C119 H119 119.5 . . ?
C118 C119 C114 121.0(3) . . ?
C118 C119 H119 119.5 . . ?
N2 C120 C117 117.4(2) . . ?
N3 C120 N2 124.4(2) . . ?
N3 C120 C117 118.2(2) . . ?

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
O1' C6' C7' C8' 119.2(13) . . . . ?
O1' C6' C7' C10' 1.4(18) . . . . ?
C1' C2' C4' C5' 133.1(12) . . . . ?
C1' C2' C4' C9' -76.7(18) . . . . ?
C2' C4' C5' C6' 156.4(10) . . . . ?
C2' C4' C9' C8' -149.3(17) . . . . ?
C3' C2' C4' C5' -29(2) . . . . ?
C3' C2' C4' C9' 121.1(18) . . . . ?
C4' C5' C6' O1' -147.7(14) . . . . ?
C4' C5' C6' C7' 24.6(14) . . . . ?
C5' C4' C9' C8' 3(2) . . . . ?
C5' C6' C7' C8' -54.0(13) . . . . ?
C5' C6' C7' C10' -171.9(13) . . . . ?
C6' C7' C8' C9' 43.9(10) . . . . ?
C7' C8' C9' C4' -23(2) . . . . ?
C9' C4' C5' C6' -3.3(14) . . . . ?
C10' C7' C8' C9' 165.8(11) . . . . ?
O2' C12' C13' C11' 14(2) . . . . ?
O2' C12' C13' C14' -122.2(16) . . . . ?
O2' C12' C17' C16' 165.7(12) . . . . ?
C11' C13' C14' C15' 163(2) . . . . ?
C12' C13' C14' C15' -53(3) . . . . ?
C13' C12' C17' C16' -8.6(14) . . . . ?
C13' C14' C15' C16' -2(6) . . . . ?
C14' C15' C16' C17' 31(6) . . . . ?
C14' C15' C16' C18' 167(4) . . . . ?
C15' C16' C17' C12' -25(2) . . . . ?
C15' C16' C18' C19' 80(4) . . . . ?
C15' C16' C18' C20' -89(3) . . . . ?
C17' C12' C13' C11' -172.0(15) . . . . ?
C17' C12' C13' C14' 51.4(16) . . . . ?
C17' C16' C18' C19' -143.8(13) . . . . ?
C17' C16' C18' C20' 47.4(16) . . . . ?
C18' C16' C17' C12' -175.5(12) . . . . ?
O3' C25' C28' C26' 153.8(7) . . . . ?
O3' C25' C28' C29' -30.0(10) . . . . ?
C23' C24' C25' O3' -175.1(6) . . . . ?
C23' C24' C25' C28' -53.5(7) . . . . ?
C24' C23' C27' C26' -28.8(9) . . . . ?
C24' C23' C30' C21' 152.2(7) . . . . ?
C24' C23' C30' C22' -35.2(12) . . . . ?
C24' C25' C28' C26' 31.1(10) . . . . ?
C24' C25' C28' C29' -152.7(7) . . . . ?
C27' C23' C24' C25' 50.2(8) . . . . ?
C27' C23' C30' C21' -59.1(10) . . . . ?
C27' C23' C30' C22' 113.6(10) . . . . ?
C27' C26' C28' C25' -4.9(11) . . . . ?
C27' C26' C28' C29' 178.8(6) . . . . ?
C28' C26' C27' C23' 4.7(10) . . . . ?
C30' C23' C24' C25' -158.1(6) . . . . ?
C30' C23' C27' C26' -179.7(6) . . . . ?
N1 C41 C42 C43 -178.5(3) . . . . ?
N1 C41 C42 C47 0.4(4) . . . . ?
N3 C41 C42 C43 1.0(4) . . . . ?
N3 C41 C42 C47 179.9(2) . . . . ?
N4 C30 C31 C32 -179.1(3) . . . . ?
N4 C33 C34 C35 -13.8(4) . . . . ?
N4 C33 C34 C39 163.5(3) . . . . ?
N6 C49 C50 C51 -176.6(4) . . . . ?
N6 C49 C54 C53 175.3(3) . . . . ?
N7 C70 C71 C72 -177.8(3) . . . . ?
N7 C73 C74 C75 170.8(3) . . . . ?
N7 C73 C74 C79 -5.6(5) . . . . ?
N007 C89 C90 C91 174.7(3) . . . . ?
N007 C89 C94 C93 -173.6(2) . . . . ?
N8 C1 C2 C3 -179.5(2) . . . . ?
N8 C1 C2 C7 2.0(3) . . . . ?
N9 C1 C2 C3 1.7(3) . . . . ?
N9 C1 C2 C7 -176.8(2) . . . . ?
N9 C81 C82 C83 4.6(4) . . . . ?
N9 C81 C82 C87 -175.8(2) . . . . ?
N10 C81 C82 C83 -175.5(2) . . . . ?
N10 C81 C82 C87 4.1(3) . . . . ?
N11 C9 C10 C11 -179.9(5) . . . . ?
N11 C9 C14 C13 177.9(5) . . . . ?
N12 C110 C111 C112 175.1(3) . . . . ?
N12 C113 C114 C115 175.6(3) . . . . ?
N12 C113 C114 C119 -4.9(4) . . . . ?
C1 N8 C80 N10 -2.6(3) . . . . ?
C1 N8 C80 C77 176.1(2) . . . . ?
C1 N9 C81 N10 -1.3(3) . . . . ?
C1 N9 C81 C82 178.6(2) . . . . ?
C1 C2 C3 C4 -177.2(2) . . . . ?
C1 C2 C7 C6 177.1(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C2 C7 C6 -1.5(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C5 C8 179.3(3) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C4 C5 C8 N11 178.4(3) . . . . ?
C5 C6 C7 C2 0.5(4) . . . . ?
C6 C5 C8 N11 -1.8(5) . . . . ?
C7 C2 C3 C4 1.4(4) . . . . ?
C8 N11 C9 C10 -36.9(7) . . . . ?
C8 N11 C9 C14 144.2(5) . . . . ?
C8 C5 C6 C7 -179.4(3) . . . . ?
C9 N11 C8 C5 175.7(4) . . . . ?
C9 C10 C11 C12 0.6(11) . . . . ?
C10 C9 C14 C13 -1.0(9) . . . . ?
C10 C11 C12 C13 2.0(11) . . . . ?
C10 C11 C12 C15 175.9(6) . . . . ?
C11 C12 C13 C14 -4.3(12) . . . . ?
C11 C12 C15 C16 -78.8(8) . . . . ?
C11 C12 C15 C17 166.9(6) . . . . ?
C11 C12 C15 C18 52.0(9) . . . . ?
C12 C13 C14 C9 4.0(12) . . . . ?
C12 C15 C18 C19 -127.3(7) . . . . ?
C12 C15 C18 C23 51.5(9) . . . . ?
C13 C12 C15 C16 94.2(10) . . . . ?
C13 C12 C15 C17 -20.1(10) . . . . ?
C13 C12 C15 C18 -135.1(8) . . . . ?
C14 C9 C10 C11 -1.0(8) . . . . ?
C15 C12 C13 C14 -177.2(7) . . . . ?
C15 C18 C19 C20 174.9(7) . . . . ?
C15 C18 C23 C22 -176.7(6) . . . . ?
C16 C15 C18 C19 2.9(10) . . . . ?
C16 C15 C18 C23 -178.3(6) . . . . ?
C17 C15 C18 C19 118.1(7) . . . . ?
C17 C15 C18 C23 -63.0(7) . . . . ?
C18 C19 C20 C21 3.0(11) . . . . ?
C19 C18 C23 C22 2.2(10) . . . . ?
C19 C20 C21 C22 -0.2(10) . . . . ?
C20 C21 C22 C23 -1.6(8) . . . . ?
C20 C21 C22 C24 -179.8(6) . . . . ?
C21 C22 C23 C18 0.6(9) . . . . ?
C21 C22 C24 C25 14.2(7) . . . . ?
C21 C22 C24 C26 -104.5(6) . . . . ?
C21 C22 C24 C27 133.1(5) . . . . ?
C22 C24 C27 C28 115.4(5) . . . . ?
C22 C24 C27 C32 -59.3(5) . . . . ?
C23 C18 C19 C20 -3.9(11) . . . . ?
C23 C22 C24 C25 -164.0(5) . . . . ?
C23 C22 C24 C26 77.4(6) . . . . ?
C23 C22 C24 C27 -45.1(6) . . . . ?
C24 C22 C23 C18 178.9(6) . . . . ?
C24 C27 C28 C29 -176.8(4) . . . . ?
C24 C27 C32 C31 176.9(4) . . . . ?
C25 C24 C27 C28 -123.4(5) . . . . ?
C25 C24 C27 C32 61.9(6) . . . . ?
C26 C24 C27 C28 -3.8(7) . . . . ?
C26 C24 C27 C32 -178.5(5) . . . . ?
C27 C28 C29 C30 1.8(7) . . . . ?
C28 C27 C32 C31 2.0(6) . . . . ?
C28 C29 C30 N4 179.1(4) . . . . ?
C28 C29 C30 C31 -1.6(6) . . . . ?
C29 C30 C31 C32 1.6(5) . . . . ?
C30 N4 C33 C34 -179.7(3) . . . . ?
C30 C31 C32 C27 -1.9(6) . . . . ?
C32 C27 C28 C29 -2.0(7) . . . . ?
C33 N4 C30 C29 -44.5(5) . . . . ?
C33 N4 C30 C31 136.3(3) . . . . ?
C33 C34 C35 C36 176.0(3) . . . . ?
C33 C34 C39 C38 -175.0(2) . . . . ?
C34 C35 C36 C37 -0.6(4) . . . . ?
C35 C34 C39 C38 2.4(4) . . . . ?
C35 C36 C37 C38 1.7(4) . . . . ?
C35 C36 C37 C40 -175.7(2) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C36 C37 C40 N1 176.1(2) . . . . ?
C36 C37 C40 N2 -1.7(3) . . . . ?
C37 C38 C39 C34 -1.3(4) . . . . ?
C38 C37 C40 N1 -1.2(3) . . . . ?
C38 C37 C40 N2 -179.1(2) . . . . ?
C39 C34 C35 C36 -1.4(4) . . . . ?
C40 N1 C41 N3 0.0(4) . . . . ?
C40 N1 C41 C42 179.4(2) . . . . ?
C40 N2 C120 N3 -0.1(4) . . . . ?
C40 N2 C120 C117 179.2(2) . . . . ?
C40 C37 C38 C39 176.6(2) . . . . ?
C41 N1 C40 N2 -2.0(3) . . . . ?
C41 N1 C40 C37 -179.7(2) . . . . ?
C41 N3 C120 N2 -1.6(4) . . . . ?
C41 N3 C120 C117 179.0(2) . . . . ?
C41 C42 C43 C44 180.0(3) . . . . ?
C41 C42 C47 C46 -178.1(3) . . . . ?
C42 C43 C44 C45 -1.8(5) . . . . ?
C43 C42 C47 C46 0.8(4) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
C43 C44 C45 C48 -178.9(3) . . . . ?
C44 C45 C46 C47 1.2(4) . . . . ?
C44 C45 C48 N6 -7.8(5) . . . . ?
C45 C46 C47 C42 -1.9(4) . . . . ?
C46 C45 C48 N6 172.7(3) . . . . ?
C47 C42 C43 C44 1.1(4) . . . . ?
C48 N6 C49 C50 -175.4(4) . . . . ?
C48 N6 C49 C54 9.5(6) . . . . ?
C48 C45 C46 C47 -179.3(3) . . . . ?
C49 N6 C48 C45 -177.0(3) . . . . ?
C49 C50 C51 C52 2.7(7) . . . . ?
C50 C49 C54 C53 0.3(5) . . . . ?
C50 C51 C52 C53 -3.5(6) . . . . ?
C50 C51 C52 C55 -178.0(4) . . . . ?
C51 C52 C53 C54 2.9(5) . . . . ?
C51 C52 C55 C56 178.7(3) . . . . ?
C51 C52 C55 C57 -60.5(4) . . . . ?
C51 C52 C55 C59 60.8(4) . . . . ?
C52 C53 C54 C49 -1.3(5) . . . . ?
C52 C55 C59 C58 45.0(3) . . . . ?
C52 C55 C59 C60 -136.2(3) . . . . ?
C53 C52 C55 C56 4.6(5) . . . . ?
C53 C52 C55 C57 125.5(4) . . . . ?
C53 C52 C55 C59 -113.2(4) . . . . ?
C54 C49 C50 C51 -1.0(6) . . . . ?
C55 C52 C53 C54 176.9(3) . . . . ?
C55 C59 C60 C61 -178.9(3) . . . . ?
C56 C55 C59 C58 -75.9(3) . . . . ?
C56 C55 C59 C60 102.9(3) . . . . ?
C57 C55 C59 C58 163.7(3) . . . . ?
C57 C55 C59 C60 -17.5(4) . . . . ?
C58 C59 C60 C61 -0.1(4) . . . . ?
C58 C63 C64 C65 70.2(3) . . . . ?
C58 C63 C64 C66 -169.7(2) . . . . ?
C58 C63 C64 C67 -50.6(3) . . . . ?
C59 C58 C63 C62 -1.4(4) . . . . ?
C59 C58 C63 C64 179.0(2) . . . . ?
C59 C60 C61 C62 -0.4(5) . . . . ?
C60 C61 C62 C63 0.0(5) . . . . ?
C61 C62 C63 C58 0.9(4) . . . . ?
C61 C62 C63 C64 -179.5(3) . . . . ?
C62 C63 C64 C65 -109.4(3) . . . . ?
C62 C63 C64 C66 10.8(4) . . . . ?
C62 C63 C64 C67 129.8(3) . . . . ?
C63 C58 C59 C55 179.9(2) . . . . ?
C63 C58 C59 C60 1.0(4) . . . . ?
C63 C64 C67 C68 -59.0(4) . . . . ?
C63 C64 C67 C72 122.0(3) . . . . ?
C64 C67 C68 C69 -179.3(4) . . . . ?
C64 C67 C72 C71 179.0(3) . . . . ?
C65 C64 C67 C68 -178.4(3) . . . . ?
C65 C64 C67 C72 2.6(4) . . . . ?
C66 C64 C67 C68 62.9(4) . . . . ?
C66 C64 C67 C72 -116.1(3) . . . . ?
C67 C68 C69 C70 -0.1(7) . . . . ?
C68 C67 C72 C71 -0.1(5) . . . . ?
C68 C69 C70 N7 177.2(4) . . . . ?
C68 C69 C70 C71 0.7(6) . . . . ?
C69 C70 C71 C72 -0.9(5) . . . . ?
C70 N7 C73 C74 -178.0(3) . . . . ?
C70 C71 C72 C67 0.7(6) . . . . ?
C72 C67 C68 C69 -0.2(6) . . . . ?
C73 N7 C70 C69 5.5(5) . . . . ?
C73 N7 C70 C71 -178.0(3) . . . . ?
C73 C74 C75 C76 -177.3(3) . . . . ?
C73 C74 C79 C78 177.8(3) . . . . ?
C74 C75 C76 C77 0.3(5) . . . . ?
C75 C74 C79 C78 1.4(5) . . . . ?
C75 C76 C77 C78 -0.5(4) . . . . ?
C75 C76 C77 C80 176.7(3) . . . . ?
C76 C77 C78 C79 1.1(4) . . . . ?
C76 C77 C80 N8 173.5(2) . . . . ?
C76 C77 C80 N10 -7.7(4) . . . . ?
C77 C78 C79 C74 -1.5(5) . . . . ?
C78 C77 C80 N8 -9.3(4) . . . . ?
C78 C77 C80 N10 169.5(2) . . . . ?
C79 C74 C75 C76 -0.8(5) . . . . ?
C80 N8 C1 N9 2.3(3) . . . . ?
C80 N8 C1 C2 -176.5(2) . . . . ?
C80 N10 C81 N9 1.0(4) . . . . ?
C80 N10 C81 C82 -178.9(2) . . . . ?
C80 C77 C78 C79 -176.2(3) . . . . ?
C81 N9 C1 N8 -0.5(3) . . . . ?
C81 N9 C1 C2 178.2(2) . . . . ?
C81 N10 C80 N8 1.1(3) . . . . ?
C81 N10 C80 C77 -177.6(2) . . . . ?
C81 C82 C83 C84 -178.5(2) . . . . ?
C81 C82 C87 C86 178.3(2) . . . . ?
C82 C83 C84 C85 -0.6(4) . . . . ?
C83 C82 C87 C86 -2.0(4) . . . . ?
C83 C84 C85 C86 -0.5(4) . . . . ?
C83 C84 C85 C88 178.3(3) . . . . ?
C84 C85 C86 C87 0.3(4) . . . . ?
C84 C85 C88 N007 9.5(4) . . . . ?
C85 C86 C87 C82 1.0(4) . . . . ?
C86 C85 C88 N007 -171.7(3) . . . . ?
C87 C82 C83 C84 1.8(4) . . . . ?
C88 N007 C89 C90 -39.7(4) . . . . ?
C88 N007 C89 C94 138.4(3) . . . . ?
C88 C85 C86 C87 -178.6(2) . . . . ?
C89 N007 C88 C85 -176.0(2) . . . . ?
C89 C90 C91 C92 -1.9(5) . . . . ?
C90 C89 C94 C93 4.6(4) . . . . ?
C90 C91 C92 C93 6.0(4) . . . . ?
C90 C91 C92 C95 -174.5(3) . . . . ?
C91 C92 C93 C94 -4.8(4) . . . . ?
C91 C92 C95 C96 169.6(3) . . . . ?
C91 C92 C95 C97 -72.1(3) . . . . ?
C91 C92 C95 C98 52.8(3) . . . . ?
C92 C93 C94 C89 -0.4(4) . . . . ?
C92 C95 C98 C99 -131.8(3) . . . . ?
C92 C95 C98 C103 48.1(4) . . . . ?
C93 C92 C95 C96 -11.0(4) . . . . ?
C93 C92 C95 C97 107.3(3) . . . . ?
C93 C92 C95 C98 -127.7(3) . . . . ?
C94 C89 C90 C91 -3.5(4) . . . . ?
C95 C92 C93 C94 175.8(3) . . . . ?
C95 C98 C99 C100 179.9(4) . . . . ?
C95 C98 C103 C102 178.1(3) . . . . ?
C96 C95 C98 C99 108.0(3) . . . . ?
C96 C95 C98 C103 -72.1(3) . . . . ?
C97 C95 C98 C99 -10.9(4) . . . . ?
C97 C95 C98 C103 169.0(3) . . . . ?
C98 C99 C100 C101 1.9(7) . . . . ?
C99 C98 C103 C102 -2.0(5) . . . . ?
C99 C100 C101 C102 -1.8(7) . . . . ?
C100 C101 C102 C103 -0.2(6) . . . . ?
C100 C101 C102 C104 174.5(4) . . . . ?
C101 C102 C103 C98 2.1(5) . . . . ?
C101 C102 C104 C105 15.3(5) . . . . ?
C101 C102 C104 C106 -102.4(4) . . . . ?
C101 C102 C104 C107 135.7(3) . . . . ?
C102 C104 C107 C108 126.4(3) . . . . ?
C102 C104 C107 C112 -57.7(4) . . . . ?
C103 C98 C99 C100 0.0(5) . . . . ?
C103 C102 C104 C105 -170.1(3) . . . . ?
C103 C102 C104 C106 72.3(3) . . . . ?
C103 C102 C104 C107 -49.7(4) . . . . ?
C104 C102 C103 C98 -172.8(3) . . . . ?
C104 C107 C108 C109 173.3(3) . . . . ?
C104 C107 C112 C111 -172.5(3) . . . . ?
C105 C104 C107 C108 -109.5(4) . . . . ?
C105 C104 C107 C112 66.4(4) . . . . ?
C106 C104 C107 C108 6.3(4) . . . . ?
C106 C104 C107 C112 -177.8(3) . . . . ?
C107 C108 C109 C110 -0.1(5) . . . . ?
C108 C107 C112 C111 3.6(4) . . . . ?
C108 C109 C110 N12 -174.0(3) . . . . ?
C108 C109 C110 C111 1.9(4) . . . . ?
C109 C110 C111 C112 -1.0(4) . . . . ?
C110 N12 C113 C114 173.3(3) . . . . ?
C110 C111 C112 C107 -1.8(5) . . . . ?
C112 C107 C108 C109 -2.6(5) . . . . ?
C113 N12 C110 C109 -41.0(4) . . . . ?
C113 N12 C110 C111 143.1(3) . . . . ?
C113 C114 C115 C116 178.2(3) . . . . ?
C113 C114 C119 C118 -178.8(3) . . . . ?
C114 C115 C116 C117 0.4(4) . . . . ?
C115 C114 C119 C118 0.7(4) . . . . ?
C115 C116 C117 C118 1.1(4) . . . . ?
C115 C116 C117 C120 -179.8(3) . . . . ?
C116 C117 C118 C119 -1.7(4) . . . . ?
C116 C117 C120 N2 1.0(4) . . . . ?
C116 C117 C120 N3 -179.6(2) . . . . ?
C117 C118 C119 C114 0.8(4) . . . . ?
C118 C117 C120 N2 -179.9(2) . . . . ?
C118 C117 C120 N3 -0.5(4) . . . . ?
C119 C114 C115 C116 -1.3(4) . . . . ?
C120 N2 C40 N1 2.1(3) . . . . ?
C120 N2 C40 C37 179.8(2) . . . . ?
C120 N3 C41 N1 1.7(4) . . . . ?
C120 N3 C41 C42 -177.7(2) . . . . ?
C120 C117 C118 C119 179.2(3) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.538
_oxdiff_exptl_absorpt_empirical_full_min 0.532
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FPOC-4
_database_code_depnum_ccdc_archive 'CCDC 2223960'
loop_
_audit_author_name
_audit_author_address
FPOC-d
;JINAN University
China
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H102 N12, 2(C12 H14 O3), 0.5(C2 H6 O)'
_chemical_formula_sum            'C145 H133 N12 O6.50'
_chemical_formula_weight         2147.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.6238(4)
_cell_length_b                   34.6508(6)
_cell_length_c                   15.5675(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.945(2)
_cell_angle_gamma                90
_cell_volume                     11734.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15797
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.0610
_cell_measurement_theta_min      2.3990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4556
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59267
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.398
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -18.00   0.50    2.00    --   42.30 -57.00 -60.00   56
  2  ω    -31.00  86.00   0.50    2.00    --   42.30 -82.00  30.00  234
  3  ω     85.00 132.00   0.50    2.00    --   42.30  57.00 -90.00   94
  4  ω    -11.00  30.00   0.50    2.00    --   42.30 -57.00 -60.00   82
  5  ω     90.00 116.00   0.50    2.00    --   42.30  77.00  30.00   52
  6  ω     18.00  62.00   0.50    2.00    --   42.30  57.00 -90.00   88
  7  ω    104.00 132.00   0.50    2.00    --   42.30  77.00 120.00   56
  8  ω    118.00 162.00   0.50    3.00    --  101.60  82.00 120.00   88
  9  ω     46.00 125.00   0.50    3.00    --  101.60 -77.00-150.00  158
 10  ω     13.00 147.00   0.50    3.00    --  101.60 -38.00-150.00  268
 11  ω     89.00 115.00   0.50    3.00    --  101.60  82.00-150.00   52
 12  ω     12.00 146.00   0.50    3.00    --  101.60 -38.00   0.00  268
 13  ω     13.00 133.00   0.50    3.00    --  101.60 -64.00-150.00  240
 14  ω    109.00 181.00   0.50    3.00    --  101.60  25.00   0.00  144
 15  ω     24.00  92.00   0.50    3.00    --  101.60  25.00   0.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0319723000
_diffrn_orient_matrix_UB_12      0.0041704000
_diffrn_orient_matrix_UB_13      -0.1006632000
_diffrn_orient_matrix_UB_21      0.0603085000
_diffrn_orient_matrix_UB_22      0.0151340000
_diffrn_orient_matrix_UB_23      -0.0151781000
_diffrn_orient_matrix_UB_31      0.0187516000
_diffrn_orient_matrix_UB_32      -0.0416044000
_diffrn_orient_matrix_UB_33      -0.0155552000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13977
_reflns_number_total             20664
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         20664
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0848
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1288P)²+13.9332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C22'-C21'
 1.42 with sigma of 0.01
3. Rigid bond restraints
 O1, C2'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1', C2'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim C2': within 2A with sigma of 0.0002 and sigma for terminal atoms of
0.0004 within 2A
C1' \\sim C2': within 2A with sigma of 0.0002 and sigma for terminal atoms of
0.0004 within 2A
Uanis(C23A) = Uanis(C22A) = Uanis(C21') = Uanis(C19')
Uanis(C23') = Uanis(C22') = Uanis(C21') = Uanis(C19')
Uanis(O7) = Uanis(C2) = Uanis(C37) = Uanis(C2')
Uanis(C2') = Uanis(C1')
Uanis(C2') = Uanis(O1)
5. Rigid body (RIGU) restrains
 C23A, O6, C17', C20', C16', C18', H20A, H20B, H20C, O5, C59, H18', C19', C15',
  H59, C12, C21', O4, C14', H12, H21C, H21D, H21A, H21B, C22A, C22', H14A, H14B,
  H14C, H22A, H22', C23', H23A, H23B, H23C, H23D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
6. Others
 Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=1-FVAR(1)
 Sof(H21A)=Sof(H21B)=Sof(C22')=Sof(H22')=Sof(C23')=Sof(H23C)=Sof(H23D)=FVAR(1)
 Fixed Sof: O7(0.5) H7A(0.5) C2(0.5) H2A(0.5) H2B(0.5) C37(0.5) H37A(0.5)
 H37B(0.5) H37C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C10'(H10A,H10B), C21'(H21C,H21D), C21'(H21A,H21B), C2(H2A,H2B)
7.b Aromatic/amide H refined with riding coordinates:
 C69(H69), C11(H11), C103(H103), C86(H86), C126(H126), C14(H14), C65(H65),
 C7(H7), C120(H120), C47(H47), C68(H68), C122(H122), C66(H66), C107(H107),
 C104(H104), C99(H99), C10(H10), C110(H110), C85(H85), C102(H102), C40(H40),
 C108(H108), C15(H15), C31(H31), C35(H35), C70(H70), C111(H111), C34(H34),
 C8(H8), C87(H87), C36(H36), C23(H23), C19(H19), C100(H100), C50(H50), C22(H22),
  C25(H25), C123(H123), C54(H54), C39(H39), C124(H124), C32(H32), C93(H93),
 C53(H53), C83(H83), C26(H26), C94(H94), C51(H51), C90(H90), C116(H116),
 C42(H42), C82(H82), C18(H18), C91(H91), C118(H118), C43(H43), C132(H132),
 C117(H117), C17(H17), C130(H130), C7'(H7'), C73(H73), C4'(H4'), C77(H77),
 C5'(H5'), C129(H129), C76(H76), C128(H128), C74(H74), C12'(H12'), C59(H59),
 C18'(H18'), C12(H12), C22A(H22A), C22'(H22')
7.c X=CH2 refined with riding coordinates:
 C11'(H11G,H11H), C23A(H23A,H23B), C23'(H23C,H23D)
7.d Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C97(H97A,H97B,H97C), C96(H96A,H96B,H96C), C46(H46A,H46B,
 H46C), C45(H45A,H45B,H45C), C29(H29A,H29B,H29C), C113(H11D,H11E,H11F),
 C57(H57A,H57B,H57C), C28(H28A,H28B,H28C), C56(H56A,H56B,H56C), C13'(H13A,H13B,
 H13C), C80(H80A,H80B,H80C), C79(H79A,H79B,H79C), C1'(H1'A,H1'B,H1'C),
 C20'(H20A,H20B,H20C), C14'(H14A,H14B,H14C), C37(H37A,H37B,H37C)
7.e Idealised tetrahedral OH refined as rotating group:
 O7(H7A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N10 N 0.45139(13) 0.22815(8) 0.49558(19) 0.0320(6) Uani 1 1 d . . . . .
N2 N 0.40442(13) 0.26315(8) 0.26701(18) 0.0307(6) Uani 1 1 d . . . . .
N3 N 0.40331(13) 0.19463(8) 0.26035(19) 0.0316(6) Uani 1 1 d . . . . .
N1 N 0.48334(13) 0.22980(8) 0.22413(19) 0.0329(6) Uani 1 1 d . . . . .
N8 N 0.52137(13) 0.27192(8) 0.46020(19) 0.0337(6) Uani 1 1 d . . . . .
N9 N 0.43251(13) 0.29560(8) 0.49785(19) 0.0316(6) Uani 1 1 d . . . . .
N4 N 0.53462(14) 0.43468(8) 0.1522(2) 0.0371(7) Uani 1 1 d . . . . .
N11 N 0.17202(14) 0.18481(9) 0.5756(2) 0.0372(7) Uani 1 1 d . . . . .
N6 N 0.56053(14) 0.02528(8) 0.1820(2) 0.0359(7) Uani 1 1 d . . . . .
N7 N 0.69351(15) 0.10955(9) 0.3893(2) 0.0414(7) Uani 1 1 d . . . . .
N12 N 0.62739(15) 0.45557(8) 0.4184(2) 0.0402(7) Uani 1 1 d . . . . .
O6 O 0.89109(15) 0.39535(9) 0.7412(2) 0.0610(8) Uani 1 1 d . U . . .
N5 N 0.12645(15) 0.26554(9) 0.3806(2) 0.0436(8) Uani 1 1 d . . . . .
O3 O 0.96643(14) 0.44805(10) 0.3486(2) 0.0621(8) Uani 1 1 d . . . . .
O5 O 0.82581(16) 0.44274(9) 0.6120(2) 0.0638(8) Uani 1 1 d . U . . .
O2 O 0.91568(16) 0.50470(10) 0.2355(2) 0.0664(9) Uani 1 1 d . . . . .
C6 C 0.36153(15) 0.24961(9) 0.5345(2) 0.0296(7) Uani 1 1 d . . . . .
O1 O 0.93265(16) 0.53281(11) 0.3706(3) 0.07429(18) Uani 1 1 d . U . . .
C64 C 0.32076(16) 0.22920(9) 0.2997(2) 0.0313(7) Uani 1 1 d . . . . .
C60 C 0.45557(16) 0.19689(9) 0.2364(2) 0.0322(7) Uani 1 1 d . . . . .
C98 C 0.48614(16) 0.16071(9) 0.2213(2) 0.0321(7) Uani 1 1 d . . . . .
C1 C 0.50243(16) 0.23647(9) 0.4720(2) 0.0311(7) Uani 1 1 d . . . . .
C5 C 0.41825(16) 0.25851(9) 0.5082(2) 0.0300(7) Uani 1 1 d . . . . .
C121 C 0.70689(17) 0.57786(9) 0.1117(2) 0.0336(8) Uani 1 1 d . . . . .
C69 C 0.29401(16) 0.26465(9) 0.3115(2) 0.0322(7) Uani 1 1 d . . . . .
H69 H 0.3140 0.2881 0.3045 0.039 Uiso 1 1 calc R U . . .
C58 C 0.37945(15) 0.22887(9) 0.2746(2) 0.0294(7) Uani 1 1 d . . . . .
C13 C 0.53986(16) 0.20334(10) 0.4570(2) 0.0321(7) Uani 1 1 d . . . . .
C81 C 0.48461(16) 0.29906(9) 0.2272(2) 0.0325(7) Uani 1 1 d . . . . .
C101 C 0.54796(16) 0.09363(10) 0.1975(2) 0.0345(8) Uani 1 1 d . . . . .
C92 C 0.61479(16) 0.53499(9) 0.0743(2) 0.0329(7) Uani 1 1 d . . . . .
C62 C 0.45574(16) 0.26206(9) 0.2405(2) 0.0310(7) Uani 1 1 d . . . . .
C3 C 0.48467(16) 0.30048(9) 0.4735(2) 0.0320(7) Uani 1 1 d . . . . .
C11 C 0.32292(16) 0.27845(10) 0.5508(2) 0.0343(8) Uani 1 1 d . . . . .
H11 H 0.3335 0.3049 0.5480 0.041 Uiso 1 1 calc R U . . .
C103 C 0.46177(16) 0.12482(10) 0.2311(2) 0.0349(8) Uani 1 1 d . . . . .
H103 H 0.4238 0.1232 0.2459 0.042 Uiso 1 1 calc R U . . .
C89 C 0.56366(17) 0.46746(10) 0.1274(2) 0.0356(8) Uani 1 1 d . . . . .
C86 C 0.45225(16) 0.33374(9) 0.2224(2) 0.0335(8) Uani 1 1 d . . . . .
H86 H 0.4120 0.3338 0.2302 0.040 Uiso 1 1 calc R U . . .
C126 C 0.71008(17) 0.57985(9) 0.2024(2) 0.0339(8) Uani 1 1 d . . . . .
H126 H 0.6735 0.5755 0.2197 0.041 Uiso 1 1 calc R U . . .
C14 C 0.52427(17) 0.16589(10) 0.4739(2) 0.0358(8) Uani 1 1 d . . . . .
H14 H 0.4889 0.1616 0.4943 0.043 Uiso 1 1 calc R U . . .
C67 C 0.20863(16) 0.23192(10) 0.3432(2) 0.0342(8) Uani 1 1 d . . . . .
C65 C 0.29067(17) 0.19496(9) 0.3106(2) 0.0352(8) Uani 1 1 d . . . . .
H65 H 0.3083 0.1707 0.3032 0.042 Uiso 1 1 calc R U . . .
C7 C 0.34562(16) 0.21113(9) 0.5408(2) 0.0325(7) Uani 1 1 d . . . . .
H7 H 0.3724 0.1914 0.5316 0.039 Uiso 1 1 calc R U . . .
C120 C 0.80842(17) -0.05301(10) 0.2975(2) 0.0353(8) Uani 1 1 d . . . . .
H120 H 0.7759 -0.0451 0.3213 0.042 Uiso 1 1 calc R U . . .
C47 C 0.19327(17) 0.21922(10) 0.5906(2) 0.0356(8) Uani 1 1 d . . . . .
H47 H 0.1706 0.2382 0.6122 0.043 Uiso 1 1 calc R U . . .
C33 C 0.54760(17) 0.41427(10) 0.4365(2) 0.0363(8) Uani 1 1 d . . . . .
C9 C 0.25246(16) 0.22969(10) 0.5746(2) 0.0328(7) Uani 1 1 d . . . . .
C84 C 0.53762(17) 0.36837(10) 0.1962(2) 0.0369(8) Uani 1 1 d . . . . .
C106 C 0.60087(16) -0.00568(10) 0.1776(2) 0.0346(8) Uani 1 1 d . . . . .
C68 C 0.23927(16) 0.26578(10) 0.3331(2) 0.0354(8) Uani 1 1 d . . . . .
H68 H 0.2219 0.2900 0.3413 0.043 Uiso 1 1 calc R U . . .
C125 C 0.76338(17) 0.58778(9) 0.2682(2) 0.0348(8) Uani 1 1 d . . . . .
C122 C 0.76134(17) 0.58399(10) 0.0879(3) 0.0382(8) Uani 1 1 d . . . . .
H122 H 0.7612 0.5828 0.0269 0.046 Uiso 1 1 calc R U . . .
C49 C 0.11602(16) 0.17575(10) 0.5950(2) 0.0356(8) Uani 1 1 d . . . . .
C41 C 0.72337(17) 0.55714(10) 0.3854(2) 0.0356(8) Uani 1 1 d . . . . .
C16 C 0.61034(16) 0.14018(10) 0.4306(2) 0.0367(8) Uani 1 1 d . . . . .
C30 C 0.50498(16) 0.34027(9) 0.4606(2) 0.0337(8) Uani 1 1 d . . . . .
C66 C 0.23540(17) 0.19647(10) 0.3321(2) 0.0385(8) Uani 1 1 d . . . . .
H66 H 0.2153 0.1731 0.3395 0.046 Uiso 1 1 calc R U . . .
C95 C 0.64456(17) 0.57018(10) 0.0443(2) 0.0349(8) Uani 1 1 d . . . . .
C107 C 0.64790(17) -0.00372(10) 0.1350(2) 0.0375(8) Uani 1 1 d . . . . .
H107 H 0.6520 0.0186 0.1017 0.045 Uiso 1 1 calc R U . . .
C104 C 0.58303(17) 0.05899(10) 0.1879(2) 0.0367(8) Uani 1 1 d . . . . .
H104 H 0.6244 0.0620 0.1861 0.044 Uiso 1 1 calc R U . . .
C109 C 0.68376(16) -0.06736(9) 0.1898(2) 0.0330(8) Uani 1 1 d . . . . .
C99 C 0.54193(17) 0.16303(10) 0.1991(3) 0.0391(8) Uani 1 1 d . . . . .
H99 H 0.5588 0.1875 0.1918 0.047 Uiso 1 1 calc R U . . .
C10 C 0.26875(17) 0.26823(10) 0.5714(2) 0.0353(8) Uani 1 1 d . . . . .
H10 H 0.2427 0.2878 0.5833 0.042 Uiso 1 1 calc R U . . .
O4 O 0.89455(19) 0.41382(12) 0.5533(3) 0.0818(10) Uani 1 1 d . U . . .
C115 C 0.79617(17) -0.08127(10) 0.2311(2) 0.0360(8) Uani 1 1 d . . . . .
C110 C 0.63471(17) -0.06984(10) 0.2264(2) 0.0348(8) Uani 1 1 d . . . . .
H110 H 0.6293 -0.0928 0.2566 0.042 Uiso 1 1 calc R U . . .
C85 C 0.47854(17) 0.36769(10) 0.2066(2) 0.0356(8) Uani 1 1 d . . . . .
H85 H 0.4561 0.3911 0.2027 0.043 Uiso 1 1 calc R U . . .
C102 C 0.49196(17) 0.09144(10) 0.2197(2) 0.0367(8) Uani 1 1 d . . . . .
H102 H 0.4749 0.0670 0.2267 0.044 Uiso 1 1 calc R U . . .
C40 C 0.66430(18) 0.56020(10) 0.3952(2) 0.0379(8) Uani 1 1 d . . . . .
H40 H 0.6465 0.5851 0.3943 0.046 Uiso 1 1 calc R U . . .
C24 C 0.82178(16) 0.01896(10) 0.4028(2) 0.0350(8) Uani 1 1 d . . . . .
C108 C 0.68833(18) -0.03411(10) 0.1412(2) 0.0383(8) Uani 1 1 d . . . . .
H108 H 0.7199 -0.0324 0.1117 0.046 Uiso 1 1 calc R U . . .
C15 C 0.55883(16) 0.13504(10) 0.4618(2) 0.0369(8) Uani 1 1 d . . . . .
H15 H 0.5475 0.1098 0.4748 0.044 Uiso 1 1 calc R U . . .
C21 C 0.73275(16) 0.07735(10) 0.3929(3) 0.0365(8) Uani 1 1 d . . . . .
C31 C 0.47238(17) 0.37277(10) 0.4736(2) 0.0377(8) Uani 1 1 d . . . . .
H31 H 0.4356 0.3699 0.4912 0.045 Uiso 1 1 calc R U . . .
C112 C 0.73220(17) -0.09923(10) 0.1995(2) 0.0368(8) Uani 1 1 d . . . . .
C35 C 0.55898(17) 0.34510(10) 0.4339(3) 0.0393(8) Uani 1 1 d . . . . .
H35 H 0.5813 0.3231 0.4238 0.047 Uiso 1 1 calc R U . . .
C70 C 0.15053(17) 0.23336(11) 0.3677(3) 0.0401(8) Uani 1 1 d . . . . .
H70 H 0.1303 0.2099 0.3741 0.048 Uiso 1 1 calc R U . . .
C111 C 0.59300(17) -0.03981(10) 0.2204(2) 0.0369(8) Uani 1 1 d . . . . .
H111 H 0.5594 -0.0426 0.2454 0.044 Uiso 1 1 calc R U . . .
C34 C 0.57948(18) 0.38137(10) 0.4224(3) 0.0406(9) Uani 1 1 d . . . . .
H34 H 0.6161 0.3843 0.4045 0.049 Uiso 1 1 calc R U . . .
C119 C 0.86564(16) -0.03592(10) 0.3306(2) 0.0359(8) Uani 1 1 d . . . . .
C8 C 0.29195(16) 0.20108(10) 0.5601(2) 0.0348(8) Uani 1 1 d . . . . .
H8 H 0.2817 0.1746 0.5636 0.042 Uiso 1 1 calc R U . . .
C87 C 0.56581(18) 0.40420(10) 0.1768(3) 0.0393(8) Uani 1 1 d . . . . .
H87 H 0.6087 0.4046 0.1828 0.047 Uiso 1 1 calc R U . . .
C36 C 0.57272(19) 0.45281(10) 0.4267(2) 0.0392(8) Uani 1 1 d . . . . .
H36 H 0.5487 0.4753 0.4266 0.047 Uiso 1 1 calc R U . . .
C23 C 0.79891(17) 0.02670(10) 0.4747(3) 0.0394(8) Uani 1 1 d . . . . .
H23 H 0.8137 0.0124 0.5284 0.047 Uiso 1 1 calc R U . . .
C19 C 0.64792(16) 0.10674(10) 0.4215(2) 0.0373(8) Uani 1 1 d . . . . .
H19 H 0.6378 0.0821 0.4404 0.045 Uiso 1 1 calc R U . . .
C100 C 0.57254(18) 0.12957(10) 0.1880(3) 0.0412(9) Uani 1 1 d . . . . .
H100 H 0.6107 0.1312 0.1737 0.049 Uiso 1 1 calc R U . . .
C44 C 0.76097(18) 0.59141(10) 0.3658(2) 0.0381(8) Uani 1 1 d . . . . .
C50 C 0.07538(18) 0.15085(11) 0.5374(3) 0.0439(9) Uani 1 1 d . . . . .
H50 H 0.0862 0.1399 0.4878 0.053 Uiso 1 1 calc R U . . .
C38 C 0.65583(18) 0.49113(10) 0.4090(2) 0.0369(8) Uani 1 1 d . . . . .
C22 C 0.75441(17) 0.05522(10) 0.4698(3) 0.0400(8) Uani 1 1 d . . . . .
H22 H 0.7387 0.0596 0.5197 0.048 Uiso 1 1 calc R U . . .
C25 C 0.79796(17) 0.04038(10) 0.3245(3) 0.0392(8) Uani 1 1 d . . . . .
H25 H 0.8116 0.0349 0.2732 0.047 Uiso 1 1 calc R U . . .
C52 C 0.00282(17) 0.15605(10) 0.6253(3) 0.0389(8) Uani 1 1 d . . . . .
C114 C 0.72746(18) -0.12960(10) 0.2692(3) 0.0394(8) Uani 1 1 d . . . . .
H11A H 0.7324 -0.1170 0.3272 0.059 Uiso 1 1 calc R U . . .
H11B H 0.7598 -0.1490 0.2745 0.059 Uiso 1 1 calc R U . . .
H11C H 0.6871 -0.1422 0.2505 0.059 Uiso 1 1 calc R U . . .
C123 C 0.81517(18) 0.59169(11) 0.1526(3) 0.0415(9) Uani 1 1 d . . . . .
H123 H 0.8519 0.5957 0.1354 0.050 Uiso 1 1 calc R U . . .
C54 C 0.10121(18) 0.18825(12) 0.6707(3) 0.0436(9) Uani 1 1 d . . . . .
H54 H 0.1296 0.2038 0.7130 0.052 Uiso 1 1 calc R U . . .
C39 C 0.63047(18) 0.52805(10) 0.4061(3) 0.0394(8) Uani 1 1 d . . . . .
H39 H 0.5899 0.5312 0.4116 0.047 Uiso 1 1 calc R U . . .
C124 C 0.81705(18) 0.59377(10) 0.2426(3) 0.0391(8) Uani 1 1 d . . . . .
H124 H 0.8546 0.5992 0.2863 0.047 Uiso 1 1 calc R U . . .
C55 C -0.06289(18) 0.14875(11) 0.6332(3) 0.0415(9) Uani 1 1 d . . . . .
C32 C 0.49346(18) 0.40945(10) 0.4611(2) 0.0390(8) Uani 1 1 d . . . . .
H32 H 0.4706 0.4315 0.4694 0.047 Uiso 1 1 calc R U . . .
C131 C -0.10675(17) 0.17225(11) 0.5581(3) 0.0411(9) Uani 1 1 d . . . . .
C27 C 0.87722(16) -0.00777(11) 0.4095(3) 0.0383(8) Uani 1 1 d . . . . .
C93 C 0.64132(18) 0.49881(10) 0.0724(3) 0.0423(9) Uani 1 1 d . . . . .
H93 H 0.6776 0.4969 0.0532 0.051 Uiso 1 1 calc R U . . .
C53 C 0.04513(18) 0.17837(11) 0.6859(3) 0.0430(9) Uani 1 1 d . . . . .
H53 H 0.0359 0.1871 0.7387 0.052 Uiso 1 1 calc R U . . .
C83 C 0.57069(18) 0.33396(11) 0.2028(3) 0.0422(9) Uani 1 1 d . . . . .
H83 H 0.6116 0.3343 0.1978 0.051 Uiso 1 1 calc R U . . .
C97 C 0.64992(19) 0.56303(11) -0.0505(3) 0.0438(9) Uani 1 1 d . . . . .
H97A H 0.6649 0.5865 -0.0727 0.066 Uiso 1 1 calc R U . . .
H97B H 0.6095 0.5562 -0.0898 0.066 Uiso 1 1 calc R U . . .
H97C H 0.6788 0.5418 -0.0494 0.066 Uiso 1 1 calc R U . . .
C26 C 0.75520(17) 0.06925(11) 0.3202(3) 0.0412(9) Uani 1 1 d . . . . .
H26 H 0.7409 0.0838 0.2668 0.049 Uiso 1 1 calc R U . . .
C96 C 0.60484(18) 0.60676(10) 0.0401(3) 0.0414(9) Uani 1 1 d . . . . .
H96A H 0.5985 0.6116 0.0990 0.062 Uiso 1 1 calc R U . . .
H96B H 0.5650 0.6030 -0.0039 0.062 Uiso 1 1 calc R U . . .
H96C H 0.6258 0.6289 0.0226 0.062 Uiso 1 1 calc R U . . .
C94 C 0.61654(18) 0.46562(10) 0.0974(3) 0.0424(9) Uani 1 1 d . . . . .
H94 H 0.6355 0.4414 0.0943 0.051 Uiso 1 1 calc R U . . .
C51 C 0.01944(19) 0.14193(11) 0.5520(3) 0.0456(9) Uani 1 1 d . . . . .
H51 H -0.0084 0.1257 0.5108 0.055 Uiso 1 1 calc R U . . .
C90 C 0.53624(19) 0.50290(10) 0.1275(3) 0.0452(9) Uani 1 1 d . . . . .
H90 H 0.4995 0.5048 0.1456 0.054 Uiso 1 1 calc R U . . .
C116 C 0.84539(19) -0.09265(11) 0.1979(3) 0.0447(9) Uani 1 1 d . . . . .
H116 H 0.8393 -0.1119 0.1528 0.054 Uiso 1 1 calc R U . . .
C42 C 0.74823(19) 0.52026(10) 0.3896(3) 0.0443(9) Uani 1 1 d . . . . .
H42 H 0.7887 0.5171 0.3838 0.053 Uiso 1 1 calc R U . . .
C82 C 0.54414(17) 0.29939(10) 0.2167(3) 0.0405(9) Uani 1 1 d . . . . .
H82 H 0.5662 0.2759 0.2191 0.049 Uiso 1 1 calc R U . . .
C72 C 0.06955(19) 0.26595(11) 0.4020(3) 0.0465(10) Uani 1 1 d . . . . .
C46 C 0.73039(19) 0.63067(10) 0.3740(3) 0.0419(9) Uani 1 1 d . . . . .
H46A H 0.7546 0.6515 0.3578 0.063 Uiso 1 1 calc R U . . .
H46B H 0.7286 0.6343 0.4356 0.063 Uiso 1 1 calc R U . . .
H46C H 0.6886 0.6310 0.3337 0.063 Uiso 1 1 calc R U . . .
C18 C 0.59118(18) 0.20897(11) 0.4255(3) 0.0472(10) Uani 1 1 d . . . . .
H18 H 0.6024 0.2343 0.4130 0.057 Uiso 1 1 calc R U . . .
C91 C 0.56145(19) 0.53589(10) 0.1016(3) 0.0449(9) Uani 1 1 d . . . . .
H91 H 0.5415 0.5599 0.1026 0.054 Uiso 1 1 calc R U . . .
C45 C 0.82487(19) 0.59125(12) 0.4325(3) 0.0472(10) Uani 1 1 d . . . . .
H45A H 0.8480 0.5688 0.4213 0.071 Uiso 1 1 calc R U . . .
H45B H 0.8208 0.5900 0.4935 0.071 Uiso 1 1 calc R U . . .
H45C H 0.8468 0.6149 0.4253 0.071 Uiso 1 1 calc R U . . .
C118 C 0.91337(19) -0.04752(12) 0.2949(3) 0.0472(10) Uani 1 1 d . . . . .
H118 H 0.9528 -0.0359 0.3149 0.057 Uiso 1 1 calc R U . . .
C29 C 0.89248(19) -0.03208(12) 0.4945(3) 0.0464(9) Uani 1 1 d . . . . .
H29A H 0.9036 -0.0151 0.5468 0.070 Uiso 1 1 calc R U . . .
H29B H 0.9271 -0.0492 0.4952 0.070 Uiso 1 1 calc R U . . .
H29C H 0.8566 -0.0476 0.4962 0.070 Uiso 1 1 calc R U . . .
C113 C 0.72064(19) -0.11966(11) 0.1089(3) 0.0455(9) Uani 1 1 d . . . . .
H11D H 0.6787 -0.1301 0.0913 0.068 Uiso 1 1 calc R U . . .
H11E H 0.7502 -0.1408 0.1137 0.068 Uiso 1 1 calc R U . . .
H11F H 0.7256 -0.1012 0.0637 0.068 Uiso 1 1 calc R U . . .
C43 C 0.7154(2) 0.48823(10) 0.4018(3) 0.0463(10) Uani 1 1 d . . . . .
H43 H 0.7341 0.4635 0.4055 0.056 Uiso 1 1 calc R U . . .
C132 C -0.09155(19) 0.21031(11) 0.5454(3) 0.0483(10) Uani 1 1 d . . . . .
H132 H -0.0547 0.2207 0.5833 0.058 Uiso 1 1 calc R U . . .
C117 C 0.9026(2) -0.07592(13) 0.2307(3) 0.0528(11) Uani 1 1 d . . . . .
H117 H 0.9354 -0.0843 0.2082 0.063 Uiso 1 1 calc R U . . .
C6' C 0.8024(2) 0.42114(13) 0.2995(3) 0.0526(10) Uani 1 1 d . . . . .
C17 C 0.62588(19) 0.17774(11) 0.4124(3) 0.0503(10) Uani 1 1 d . . . . .
H17 H 0.6607 0.1819 0.3907 0.060 Uiso 1 1 calc R U . . .
C130 C -0.16051(19) 0.15762(12) 0.5021(3) 0.0493(10) Uani 1 1 d . . . . .
H130 H -0.1720 0.1317 0.5088 0.059 Uiso 1 1 calc R U . . .
C57 C -0.0775(2) 0.10559(11) 0.6254(3) 0.0515(10) Uani 1 1 d . . . . .
H57A H -0.0789 0.0967 0.5651 0.077 Uiso 1 1 calc R U . . .
H57B H -0.1175 0.1010 0.6367 0.077 Uiso 1 1 calc R U . . .
H57C H -0.0456 0.0914 0.6693 0.077 Uiso 1 1 calc R U . . .
C7' C 0.8651(2) 0.41928(13) 0.3359(3) 0.0529(11) Uani 1 1 d . . . . .
H7' H 0.8821 0.3985 0.3747 0.064 Uiso 1 1 calc R U . . .
C127 C -0.1285(2) 0.23393(12) 0.4789(3) 0.0546(11) Uani 1 1 d . . . . .
C3' C 0.8773(2) 0.47752(13) 0.2594(3) 0.0536(11) Uani 1 1 d . . . . .
C17' C 0.8352(2) 0.38209(13) 0.6931(3) 0.0526(9) Uani 1 1 d . U . . .
C28 C 0.93155(18) 0.01928(12) 0.4126(3) 0.0503(10) Uani 1 1 d . . . . .
H28A H 0.9228 0.0345 0.3575 0.076 Uiso 1 1 calc R U . . .
H28B H 0.9688 0.0039 0.4182 0.076 Uiso 1 1 calc R U . . .
H28C H 0.9377 0.0366 0.4640 0.076 Uiso 1 1 calc R U . . .
C56 C -0.0714(2) 0.16267(13) 0.7227(3) 0.0545(11) Uani 1 1 d . . . . .
H56A H -0.0422 0.1492 0.7718 0.082 Uiso 1 1 calc R U . . .
H56B H -0.1134 0.1571 0.7248 0.082 Uiso 1 1 calc R U . . .
H56C H -0.0640 0.1905 0.7285 0.082 Uiso 1 1 calc R U . . .
C16' C 0.8018(2) 0.40664(13) 0.6248(3) 0.0533(9) Uani 1 1 d . U . . .
C9' C 0.9042(2) 0.44722(13) 0.3170(3) 0.0517(10) Uani 1 1 d . . . . .
C73 C 0.0213(2) 0.24121(12) 0.3652(3) 0.0540(11) Uani 1 1 d . . . . .
H73 H 0.0259 0.2219 0.3243 0.065 Uiso 1 1 calc R U . . .
C4' C 0.8156(2) 0.47972(14) 0.2236(3) 0.0549(11) Uani 1 1 d . . . . .
H4' H 0.7986 0.5005 0.1849 0.066 Uiso 1 1 calc R U . . .
C77 C 0.0601(2) 0.29467(13) 0.4580(4) 0.0608(12) Uani 1 1 d . . . . .
H77 H 0.0916 0.3131 0.4810 0.073 Uiso 1 1 calc R U . . .
C5' C 0.7771(2) 0.45184(13) 0.2428(3) 0.0570(11) Uani 1 1 d . . . . .
H5' H 0.7339 0.4536 0.2178 0.068 Uiso 1 1 calc R U . . .
C129 C -0.1978(2) 0.18059(14) 0.4361(3) 0.0592(12) Uani 1 1 d . . . . .
H129 H -0.2346 0.1702 0.3980 0.071 Uiso 1 1 calc R U . . .
C10' C 0.7615(2) 0.38997(14) 0.3210(3) 0.0605(12) Uani 1 1 d . . . . .
H10A H 0.7842 0.3767 0.3766 0.073 Uiso 1 1 calc R U . . .
H10B H 0.7250 0.4024 0.3325 0.073 Uiso 1 1 calc R U . . .
C75 C -0.0428(2) 0.27178(12) 0.4474(4) 0.0575(12) Uani 1 1 d . . . . .
C76 C 0.0047(2) 0.29706(13) 0.4817(4) 0.0644(13) Uani 1 1 d . . . . .
H76 H -0.0001 0.3165 0.5222 0.077 Uiso 1 1 calc R U . . .
C128 C -0.1821(2) 0.21841(14) 0.4253(4) 0.0610(12) Uani 1 1 d . . . . .
H128 H -0.2085 0.2339 0.3805 0.073 Uiso 1 1 calc R U . . .
C74 C -0.0342(2) 0.24436(14) 0.3877(4) 0.0614(12) Uani 1 1 d . . . . .
H74 H -0.0669 0.2272 0.3612 0.074 Uiso 1 1 calc R U . . .
C2' C 0.9422(3) 0.53163(17) 0.2974(4) 0.07429(18) Uani 1 1 d . U . . .
C78 C -0.1056(2) 0.27475(13) 0.4685(4) 0.0701(15) Uani 1 1 d . . . . .
C12' C 0.7404(2) 0.36058(15) 0.2491(4) 0.0680(14) Uani 1 1 d . . . . .
H12' H 0.7212 0.3383 0.2648 0.082 Uiso 1 1 calc R U . . .
C15' C 0.8732(3) 0.44303(16) 0.5738(3) 0.0668(11) Uani 1 1 d . U . . .
C59 C 0.7439(2) 0.39673(16) 0.5752(3) 0.0667(12) Uani 1 1 d . U . . .
H59 H 0.7217 0.4136 0.5295 0.080 Uiso 1 1 calc R U . . .
C13' C 0.9939(2) 0.42256(16) 0.4218(3) 0.0662(13) Uani 1 1 d . . . . .
H13A H 0.9868 0.3957 0.4018 0.099 Uiso 1 1 calc R U . . .
H13B H 0.9753 0.4271 0.4708 0.099 Uiso 1 1 calc R U . . .
H13C H 1.0382 0.4275 0.4426 0.099 Uiso 1 1 calc R U . . .
C18' C 0.8084(3) 0.34806(15) 0.7074(4) 0.0716(12) Uani 1 1 d . U . . .
H18' H 0.8305 0.3309 0.7524 0.086 Uiso 1 1 calc R U . . .
C11' C 0.7450(2) 0.36156(17) 0.1683(4) 0.0736(14) Uani 1 1 d . . . . .
H11G H 0.7638 0.3830 0.1485 0.088 Uiso 1 1 calc R U . . .
H11H H 0.7296 0.3408 0.1286 0.088 Uiso 1 1 calc R U . . .
C19' C 0.7492(3) 0.3383(2) 0.6569(5) 0.0991(11) Uani 1 1 d . U . . .
C80 C -0.1014(3) 0.29750(14) 0.5554(5) 0.093(2) Uani 1 1 d . . . . .
H80A H -0.1408 0.2960 0.5700 0.139 Uiso 1 1 calc R U . . .
H80B H -0.0918 0.3246 0.5470 0.139 Uiso 1 1 calc R U . . .
H80C H -0.0690 0.2864 0.6044 0.139 Uiso 1 1 calc R U . . .
C12 C 0.7176(3) 0.36272(17) 0.5908(4) 0.0803(14) Uani 1 1 d . U . . .
H12 H 0.6774 0.3561 0.5558 0.096 Uiso 1 1 calc R U . . .
C79 C -0.1493(3) 0.29668(18) 0.3906(6) 0.108(3) Uani 1 1 d . . . . .
H79A H -0.1519 0.2831 0.3345 0.162 Uiso 1 1 calc R U . . .
H79B H -0.1337 0.3229 0.3875 0.162 Uiso 1 1 calc R U . . .
H79C H -0.1903 0.2980 0.4003 0.162 Uiso 1 1 calc R U . . .
C1' C 0.9820(2) 0.55809(16) 0.2636(4) 0.07429(18) Uani 1 1 d . U . . .
H1'A H 1.0164 0.5436 0.2527 0.111 Uiso 1 1 calc R U . . .
H1'B H 0.9980 0.5783 0.3080 0.111 Uiso 1 1 calc R U . . .
H1'C H 0.9581 0.5700 0.2077 0.111 Uiso 1 1 calc R U . . .
C20' C 0.9231(3) 0.3726(2) 0.8154(4) 0.099(2) Uani 1 1 d . U . . .
H20A H 0.8977 0.3696 0.8568 0.149 Uiso 1 1 calc R U . . .
H20B H 0.9618 0.3853 0.8461 0.149 Uiso 1 1 calc R U . . .
H20C H 0.9318 0.3471 0.7944 0.149 Uiso 1 1 calc R U . . .
C14' C 0.8932(3) 0.48334(17) 0.5635(4) 0.0895(18) Uani 1 1 d . U . . .
H14A H 0.9375 0.4856 0.5909 0.134 Uiso 1 1 calc R U . . .
H14B H 0.8713 0.5012 0.5930 0.134 Uiso 1 1 calc R U . . .
H14C H 0.8838 0.4898 0.4999 0.134 Uiso 1 1 calc R U . . .
C21' C 0.7186(3) 0.30067(19) 0.6741(5) 0.0991(11) Uani 1 1 d D U . . .
H21C H 0.7272 0.2960 0.7391 0.119 Uiso 0.626(7) 1 calc R U P A 2
H21D H 0.6735 0.3023 0.6483 0.119 Uiso 0.626(7) 1 calc R U P A 2
H21A H 0.7574 0.2866 0.7003 0.119 Uiso 0.374(7) 1 calc R U P A 1
H21B H 0.7070 0.3102 0.7272 0.119 Uiso 0.374(7) 1 calc R U P A 1
C22A C 0.7435(5) 0.2699(3) 0.6327(9) 0.0991(11) Uani 0.626(7) 1 d . U P A 2
H22A H 0.7474 0.2818 0.5795 0.119 Uiso 0.626(7) 1 calc R U P A 2
C23A C 0.7603(5) 0.2410(3) 0.6275(9) 0.0991(11) Uani 0.626(7) 1 d . U P A 2
H23A H 0.7613 0.2226 0.6733 0.119 Uiso 0.626(7) 1 calc R U P A 2
H23B H 0.7740 0.2339 0.5772 0.119 Uiso 0.626(7) 1 calc R U P A 2
C22' C 0.6806(8) 0.2679(4) 0.6611(13) 0.0991(11) Uani 0.374(7) 1 d D U P A 1
H22' H 0.6499 0.2601 0.6887 0.119 Uiso 0.374(7) 1 calc R U P A 1
C23' C 0.7040(9) 0.2486(5) 0.5890(13) 0.0991(11) Uani 0.374(7) 1 d . U P A 1
H23C H 0.7356 0.2605 0.5687 0.119 Uiso 0.374(7) 1 calc R U P A 1
H23D H 0.6871 0.2246 0.5643 0.119 Uiso 0.374(7) 1 calc R U P A 1
O7 O 0.9726(3) 0.6313(2) 0.3785(5) 0.07429(18) Uani 0.5 1 d . . P . .
H7A H 1.0099 0.6255 0.3981 0.111 Uiso 0.5 1 calc R U P . .
C2 C 0.9641(5) 0.6552(3) 0.3013(8) 0.07429(18) Uani 0.5 1 d . . P . .
H2A H 0.9485 0.6407 0.2449 0.089 Uiso 0.5 1 calc R U P . .
H2B H 1.0017 0.6696 0.3006 0.089 Uiso 0.5 1 calc R U P . .
C37 C 0.9173(5) 0.6799(3) 0.3209(8) 0.07429(18) Uani 0.5 1 d . . P . .
H37A H 0.8771 0.6737 0.2801 0.111 Uiso 0.5 1 calc R U P . .
H37B H 0.9272 0.7070 0.3132 0.111 Uiso 0.5 1 calc R U P . .
H37C H 0.9162 0.6757 0.3827 0.111 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N10 C1 1.336(4) . ?
N10 C5 1.337(4) . ?
N2 C58 1.335(4) . ?
N2 C62 1.335(4) . ?
N3 C60 1.336(5) . ?
N3 C58 1.347(4) . ?
N1 C60 1.341(4) . ?
N1 C62 1.339(4) . ?
N8 C1 1.330(4) . ?
N8 C3 1.344(4) . ?
N9 C5 1.345(4) . ?
N9 C3 1.346(5) . ?
N4 C89 1.418(4) . ?
N4 C87 1.270(5) . ?
N11 C47 1.283(5) . ?
N11 C49 1.416(5) . ?
N6 C106 1.422(4) . ?
N6 C104 1.267(5) . ?
N7 C21 1.418(4) . ?
N7 C19 1.268(5) . ?
N12 C36 1.282(5) . ?
N12 C38 1.416(4) . ?
O6 C17' 1.359(5) . ?
O6 C20' 1.422(6) . ?
N5 C70 1.281(5) . ?
N5 C72 1.416(5) . ?
O3 C9' 1.359(5) . ?
O3 C13' 1.441(6) . ?
O5 C16' 1.400(5) . ?
O5 C15' 1.362(6) . ?
O2 C3' 1.398(5) . ?
O2 C2' 1.357(7) . ?
C6 C5 1.482(5) . ?
C6 C11 1.396(5) . ?
C6 C7 1.392(5) . ?
O1 C2' 1.219(6) . ?
C64 C69 1.404(5) . ?
C64 C58 1.484(5) . ?
C64 C65 1.401(5) . ?
C60 C98 1.482(4) . ?
C98 C103 1.386(5) . ?
C98 C99 1.399(5) . ?
C1 C13 1.483(5) . ?
C121 C126 1.394(5) . ?
C121 C122 1.397(5) . ?
C121 C95 1.532(5) . ?
C69 H69 0.9500 . ?
C69 C68 1.370(5) . ?
C13 C14 1.389(5) . ?
C13 C18 1.392(5) . ?
C81 C62 1.479(4) . ?
C81 C86 1.398(5) . ?
C81 C82 1.401(5) . ?
C101 C104 1.469(5) . ?
C101 C102 1.403(5) . ?
C101 C100 1.388(5) . ?
C92 C95 1.527(5) . ?
C92 C93 1.394(5) . ?
C92 C91 1.386(5) . ?
C3 C30 1.485(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.395(5) . ?
C103 H103 0.9500 . ?
C103 C102 1.379(5) . ?
C89 C94 1.400(5) . ?
C89 C90 1.376(5) . ?
C86 H86 0.9500 . ?
C86 C85 1.371(5) . ?
C126 H126 0.9500 . ?
C126 C125 1.379(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(5) . ?
C67 C68 1.394(5) . ?
C67 C66 1.401(5) . ?
C67 C70 1.466(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(5) . ?
C120 H120 0.9500 . ?
C120 C115 1.396(5) . ?
C120 C119 1.388(5) . ?
C47 H47 0.9500 . ?
C47 C9 1.473(5) . ?
C33 C34 1.398(5) . ?
C33 C36 1.475(5) . ?
C33 C32 1.390(5) . ?
C9 C10 1.390(5) . ?
C9 C8 1.394(5) . ?
C84 C85 1.390(5) . ?
C84 C87 1.465(5) . ?
C84 C83 1.396(5) . ?
C106 C107 1.402(5) . ?
C106 C111 1.393(5) . ?
C68 H68 0.9500 . ?
C125 C44 1.541(5) . ?
C125 C124 1.393(5) . ?
C122 H122 0.9500 . ?
C122 C123 1.376(6) . ?
C49 C50 1.393(5) . ?
C49 C54 1.381(5) . ?
C41 C40 1.390(5) . ?
C41 C44 1.539(5) . ?
C41 C42 1.390(5) . ?
C16 C15 1.391(5) . ?
C16 C19 1.467(5) . ?
C16 C17 1.397(5) . ?
C30 C31 1.391(5) . ?
C30 C35 1.404(5) . ?
C66 H66 0.9500 . ?
C95 C97 1.533(5) . ?
C95 C96 1.545(5) . ?
C107 H107 0.9500 . ?
C107 C108 1.381(5) . ?
C104 H104 0.9500 . ?
C109 C110 1.382(5) . ?
C109 C108 1.398(5) . ?
C109 C112 1.534(5) . ?
C99 H99 0.9500 . ?
C99 C100 1.386(5) . ?
C10 H10 0.9500 . ?
O4 C15' 1.202(6) . ?
C115 C112 1.527(5) . ?
C115 C116 1.407(5) . ?
C110 H110 0.9500 . ?
C110 C111 1.390(5) . ?
C85 H85 0.9500 . ?
C102 H102 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.388(5) . ?
C24 C23 1.383(5) . ?
C24 C25 1.402(5) . ?
C24 C27 1.539(5) . ?
C108 H108 0.9500 . ?
C15 H15 0.9500 . ?
C21 C22 1.392(5) . ?
C21 C26 1.390(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(5) . ?
C112 C114 1.537(5) . ?
C112 C113 1.535(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.368(5) . ?
C70 H70 0.9500 . ?
C111 H111 0.9500 . ?
C34 H34 0.9500 . ?
C119 C27 1.533(5) . ?
C119 C118 1.402(5) . ?
C8 H8 0.9500 . ?
C87 H87 0.9500 . ?
C36 H36 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.398(5) . ?
C19 H19 0.9500 . ?
C100 H100 0.9500 . ?
C44 C46 1.547(5) . ?
C44 C45 1.530(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(6) . ?
C38 C39 1.397(5) . ?
C38 C43 1.387(6) . ?
C22 H22 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.381(5) . ?
C52 C55 1.546(5) . ?
C52 C53 1.382(5) . ?
C52 C51 1.385(6) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C123 H123 0.9500 . ?
C123 C124 1.392(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.396(5) . ?
C39 H39 0.9500 . ?
C124 H124 0.9500 . ?
C55 C131 1.541(6) . ?
C55 C57 1.529(5) . ?
C55 C56 1.535(6) . ?
C32 H32 0.9500 . ?
C131 C132 1.391(5) . ?
C131 C130 1.384(6) . ?
C27 C29 1.527(5) . ?
C27 C28 1.536(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.382(5) . ?
C53 H53 0.9500 . ?
C83 H83 0.9500 . ?
C83 C82 1.383(5) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C26 H26 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C94 H94 0.9500 . ?
C51 H51 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.386(5) . ?
C116 H116 0.9500 . ?
C116 C117 1.381(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(5) . ?
C82 H82 0.9500 . ?
C72 C73 1.382(6) . ?
C72 C77 1.378(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.385(5) . ?
C91 H91 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C118 H118 0.9500 . ?
C118 C117 1.376(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C43 H43 0.9500 . ?
C132 H132 0.9500 . ?
C132 C127 1.403(6) . ?
C117 H117 0.9500 . ?
C6' C7' 1.377(6) . ?
C6' C5' 1.400(6) . ?
C6' C10' 1.518(6) . ?
C17 H17 0.9500 . ?
C130 H130 0.9500 . ?
C130 C129 1.387(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C7' H7' 0.9500 . ?
C7' C9' 1.396(6) . ?
C127 C128 1.378(7) . ?
C127 C78 1.530(6) . ?
C3' C9' 1.406(6) . ?
C3' C4' 1.356(6) . ?
C17' C16' 1.409(6) . ?
C17' C18' 1.372(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C16' C59 1.369(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.399(6) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.387(7) . ?
C77 H77 0.9500 . ?
C77 C76 1.403(6) . ?
C5' H5' 0.9500 . ?
C129 H129 0.9500 . ?
C129 C128 1.380(7) . ?
C10' H10A 0.9900 . ?
C10' H10B 0.9900 . ?
C10' C12' 1.491(7) . ?
C75 C76 1.376(7) . ?
C75 C74 1.380(7) . ?
C75 C78 1.546(6) . ?
C76 H76 0.9500 . ?
C128 H128 0.9500 . ?
C74 H74 0.9500 . ?
C2' C1' 1.480(7) . ?
C78 C80 1.547(9) . ?
C78 C79 1.539(8) . ?
C12' H12' 0.9500 . ?
C12' C11' 1.292(7) . ?
C15' C14' 1.490(7) . ?
C59 H59 0.9500 . ?
C59 C12 1.371(7) . ?
C13' H13A 0.9800 . ?
C13' H13B 0.9800 . ?
C13' H13C 0.9800 . ?
C18' H18' 0.9500 . ?
C18' C19' 1.396(9) . ?
C11' H11G 0.9500 . ?
C11' H11H 0.9500 . ?
C19' C12 1.373(9) . ?
C19' C21' 1.533(9) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C12 H12 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C20' H20A 0.9800 . ?
C20' H20B 0.9800 . ?
C20' H20C 0.9800 . ?
C14' H14A 0.9800 . ?
C14' H14B 0.9800 . ?
C14' H14C 0.9800 . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C21' H21A 0.9900 . ?
C21' H21B 0.9900 . ?
C21' C22A 1.437(13) . ?
C21' C22' 1.406(9) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.084(14) . ?
C23A H23A 0.9500 . ?
C23A H23B 0.9500 . ?
C22' H22' 0.9500 . ?
C22' C23' 1.52(3) . ?
C23' H23C 0.9500 . ?
C23' H23D 0.9500 . ?
O7 H7A 0.8400 . ?
O7 C2 1.429(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C37 1.456(15) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
C1 N10 C5 115.6(3) . . ?
C58 N2 C62 115.3(3) . . ?
C60 N3 C58 114.8(3) . . ?
C62 N1 C60 115.0(3) . . ?
C1 N8 C3 115.0(3) . . ?
C5 N9 C3 114.3(3) . . ?
C87 N4 C89 119.2(3) . . ?
C47 N11 C49 118.7(3) . . ?
C104 N6 C106 116.7(3) . . ?
C19 N7 C21 119.5(3) . . ?
C36 N12 C38 123.6(3) . . ?
C17' O6 C20' 116.6(4) . . ?
C70 N5 C72 119.9(3) . . ?
C9' O3 C13' 116.9(4) . . ?
C15' O5 C16' 116.9(4) . . ?
C2' O2 C3' 117.4(4) . . ?
C11 C6 C5 122.3(3) . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 C11 119.1(3) . . ?
C69 C64 C58 119.4(3) . . ?
C65 C64 C69 118.9(3) . . ?
C65 C64 C58 121.7(3) . . ?
N3 C60 N1 125.1(3) . . ?
N3 C60 C98 118.8(3) . . ?
N1 C60 C98 116.1(3) . . ?
C103 C98 C60 121.6(3) . . ?
C103 C98 C99 119.5(3) . . ?
C99 C98 C60 118.9(3) . . ?
N10 C1 C13 116.8(3) . . ?
N8 C1 N10 124.9(3) . . ?
N8 C1 C13 118.3(3) . . ?
N10 C5 N9 124.8(3) . . ?
N10 C5 C6 116.1(3) . . ?
N9 C5 C6 119.1(3) . . ?
C126 C121 C122 117.2(3) . . ?
C126 C121 C95 118.9(3) . . ?
C122 C121 C95 123.9(3) . . ?
C64 C69 H69 119.7 . . ?
C68 C69 C64 120.6(3) . . ?
C68 C69 H69 119.7 . . ?
N2 C58 N3 124.8(3) . . ?
N2 C58 C64 116.6(3) . . ?
N3 C58 C64 118.6(3) . . ?
C14 C13 C1 120.5(3) . . ?
C14 C13 C18 118.5(3) . . ?
C18 C13 C1 120.9(3) . . ?
C86 C81 C62 120.5(3) . . ?
C86 C81 C82 119.5(3) . . ?
C82 C81 C62 119.9(3) . . ?
C102 C101 C104 122.0(3) . . ?
C100 C101 C104 118.6(3) . . ?
C100 C101 C102 119.3(3) . . ?
C93 C92 C95 118.9(3) . . ?
C91 C92 C95 124.8(3) . . ?
C91 C92 C93 116.3(3) . . ?
N2 C62 N1 125.0(3) . . ?
N2 C62 C81 118.3(3) . . ?
N1 C62 C81 116.8(3) . . ?
N8 C3 N9 125.3(3) . . ?
N8 C3 C30 115.8(3) . . ?
N9 C3 C30 118.9(3) . . ?
C6 C11 H11 120.2 . . ?
C10 C11 C6 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C98 C103 H103 119.6 . . ?
C102 C103 C98 120.8(3) . . ?
C102 C103 H103 119.6 . . ?
C94 C89 N4 123.8(3) . . ?
C90 C89 N4 118.2(3) . . ?
C90 C89 C94 117.9(3) . . ?
C81 C86 H86 120.0 . . ?
C85 C86 C81 120.0(3) . . ?
C85 C86 H86 120.0 . . ?
C121 C126 H126 118.2 . . ?
C125 C126 C121 123.6(3) . . ?
C125 C126 H126 118.2 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C68 C67 C66 118.6(3) . . ?
C68 C67 C70 120.7(3) . . ?
C66 C67 C70 120.7(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.3 . . ?
C115 C120 H120 118.3 . . ?
C119 C120 H120 118.3 . . ?
C119 C120 C115 123.3(3) . . ?
N11 C47 H47 119.6 . . ?
N11 C47 C9 120.7(3) . . ?
C9 C47 H47 119.6 . . ?
C34 C33 C36 119.4(3) . . ?
C32 C33 C34 118.5(3) . . ?
C32 C33 C36 122.1(3) . . ?
C10 C9 C47 120.4(3) . . ?
C10 C9 C8 119.3(3) . . ?
C8 C9 C47 120.3(3) . . ?
C85 C84 C87 121.7(3) . . ?
C85 C84 C83 119.3(3) . . ?
C83 C84 C87 119.0(3) . . ?
C107 C106 N6 124.5(3) . . ?
C111 C106 N6 116.7(3) . . ?
C111 C106 C107 118.8(3) . . ?
C69 C68 C67 121.0(3) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C126 C125 C44 119.2(3) . . ?
C126 C125 C124 118.1(3) . . ?
C124 C125 C44 122.6(3) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 C121 120.2(3) . . ?
C123 C122 H122 119.9 . . ?
C50 C49 N11 118.1(3) . . ?
C54 C49 N11 123.6(3) . . ?
C54 C49 C50 118.1(3) . . ?
C40 C41 C44 124.3(3) . . ?
C40 C41 C42 117.0(3) . . ?
C42 C41 C44 118.7(3) . . ?
C15 C16 C19 119.7(3) . . ?
C15 C16 C17 118.1(3) . . ?
C17 C16 C19 122.1(3) . . ?
C31 C30 C3 122.4(3) . . ?
C31 C30 C35 119.1(3) . . ?
C35 C30 C3 118.5(3) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 C67 120.9(3) . . ?
C65 C66 H66 119.5 . . ?
C121 C95 C97 112.7(3) . . ?
C121 C95 C96 107.6(3) . . ?
C92 C95 C121 109.2(3) . . ?
C92 C95 C97 108.9(3) . . ?
C92 C95 C96 111.6(3) . . ?
C97 C95 C96 106.9(3) . . ?
C106 C107 H107 119.8 . . ?
C108 C107 C106 120.3(3) . . ?
C108 C107 H107 119.8 . . ?
N6 C104 C101 122.9(3) . . ?
N6 C104 H104 118.6 . . ?
C101 C104 H104 118.6 . . ?
C110 C109 C108 117.5(3) . . ?
C110 C109 C112 123.2(3) . . ?
C108 C109 C112 119.3(3) . . ?
C98 C99 H99 120.1 . . ?
C100 C99 C98 119.9(3) . . ?
C100 C99 H99 120.1 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
C120 C115 C112 120.1(3) . . ?
C120 C115 C116 116.9(4) . . ?
C116 C115 C112 122.9(3) . . ?
C109 C110 H110 118.9 . . ?
C109 C110 C111 122.2(3) . . ?
C111 C110 H110 118.9 . . ?
C86 C85 C84 120.9(3) . . ?
C86 C85 H85 119.5 . . ?
C84 C85 H85 119.5 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 119.9(3) . . ?
C103 C102 H102 120.0 . . ?
C41 C40 H40 119.0 . . ?
C39 C40 C41 122.1(3) . . ?
C39 C40 H40 119.0 . . ?
C23 C24 C25 117.5(3) . . ?
C23 C24 C27 122.7(3) . . ?
C25 C24 C27 119.3(3) . . ?
C107 C108 C109 121.3(3) . . ?
C107 C108 H108 119.3 . . ?
C109 C108 H108 119.3 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C22 C21 N7 122.4(3) . . ?
C26 C21 N7 119.4(3) . . ?
C26 C21 C22 117.9(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C109 C112 C114 112.1(3) . . ?
C109 C112 C113 107.8(3) . . ?
C115 C112 C109 109.1(3) . . ?
C115 C112 C114 107.2(3) . . ?
C115 C112 C113 113.0(3) . . ?
C113 C112 C114 107.8(3) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.1(3) . . ?
C34 C35 H35 119.9 . . ?
N5 C70 C67 121.4(3) . . ?
N5 C70 H70 119.3 . . ?
C67 C70 H70 119.3 . . ?
C106 C111 H111 120.2 . . ?
C110 C111 C106 119.6(3) . . ?
C110 C111 H111 120.2 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.4(4) . . ?
C35 C34 H34 119.3 . . ?
C120 C119 C27 120.4(3) . . ?
C120 C119 C118 118.2(4) . . ?
C118 C119 C27 121.3(3) . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
N4 C87 C84 122.0(3) . . ?
N4 C87 H87 119.0 . . ?
C84 C87 H87 119.0 . . ?
N12 C36 C33 119.2(3) . . ?
N12 C36 H36 120.4 . . ?
C33 C36 H36 120.4 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.1(3) . . ?
C22 C23 H23 119.4 . . ?
N7 C19 C16 122.2(3) . . ?
N7 C19 H19 118.9 . . ?
C16 C19 H19 118.9 . . ?
C101 C100 H100 119.7 . . ?
C99 C100 C101 120.6(3) . . ?
C99 C100 H100 119.7 . . ?
C125 C44 C46 106.9(3) . . ?
C41 C44 C125 107.7(3) . . ?
C41 C44 C46 112.2(3) . . ?
C45 C44 C125 112.7(3) . . ?
C45 C44 C41 109.5(3) . . ?
C45 C44 C46 107.9(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.3(4) . . ?
C51 C50 H50 119.8 . . ?
C39 C38 N12 127.3(3) . . ?
C43 C38 N12 115.1(3) . . ?
C43 C38 C39 117.6(3) . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.3 . . ?
C53 C52 C55 122.6(3) . . ?
C53 C52 C51 117.8(4) . . ?
C51 C52 C55 119.5(3) . . ?
C112 C114 H11A 109.5 . . ?
C112 C114 H11B 109.5 . . ?
C112 C114 H11C 109.5 . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C122 C123 H123 119.2 . . ?
C122 C123 C124 121.5(3) . . ?
C124 C123 H123 119.2 . . ?
C49 C54 H54 119.6 . . ?
C49 C54 C53 120.9(4) . . ?
C53 C54 H54 119.6 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C125 C124 H124 120.3 . . ?
C123 C124 C125 119.4(4) . . ?
C123 C124 H124 120.3 . . ?
C131 C55 C52 106.6(3) . . ?
C57 C55 C52 110.2(3) . . ?
C57 C55 C131 112.1(3) . . ?
C57 C55 C56 107.5(3) . . ?
C56 C55 C52 112.6(3) . . ?
C56 C55 C131 107.9(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 H32 119.6 . . ?
C132 C131 C55 118.4(3) . . ?
C130 C131 C55 123.8(3) . . ?
C130 C131 C132 117.8(4) . . ?
C119 C27 C24 111.8(3) . . ?
C119 C27 C28 111.9(3) . . ?
C29 C27 C24 112.1(3) . . ?
C29 C27 C119 107.0(3) . . ?
C29 C27 C28 108.7(3) . . ?
C28 C27 C24 105.4(3) . . ?
C92 C93 H93 118.9 . . ?
C94 C93 C92 122.1(4) . . ?
C94 C93 H93 118.9 . . ?
C52 C53 C54 120.8(4) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C84 C83 H83 119.9 . . ?
C82 C83 C84 120.3(3) . . ?
C82 C83 H83 119.9 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C89 C94 H94 119.8 . . ?
C93 C94 C89 120.4(3) . . ?
C93 C94 H94 119.8 . . ?
C50 C51 C52 121.7(4) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C89 C90 H90 119.5 . . ?
C89 C90 C91 120.9(3) . . ?
C91 C90 H90 119.5 . . ?
C115 C116 H116 119.9 . . ?
C117 C116 C115 120.2(4) . . ?
C117 C116 H116 119.9 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(4) . . ?
C43 C42 H42 119.3 . . ?
C81 C82 H82 120.1 . . ?
C83 C82 C81 119.9(3) . . ?
C83 C82 H82 120.1 . . ?
C73 C72 N5 124.2(4) . . ?
C77 C72 N5 117.7(4) . . ?
C77 C72 C73 117.9(4) . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C92 C91 C90 122.2(3) . . ?
C92 C91 H91 118.9 . . ?
C90 C91 H91 118.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C119 C118 H118 120.3 . . ?
C117 C118 C119 119.4(4) . . ?
C117 C118 H118 120.3 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C112 C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
C112 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C38 C43 H43 119.1 . . ?
C42 C43 C38 121.7(3) . . ?
C42 C43 H43 119.1 . . ?
C131 C132 H132 118.7 . . ?
C131 C132 C127 122.5(4) . . ?
C127 C132 H132 118.7 . . ?
C116 C117 H117 119.0 . . ?
C118 C117 C116 122.0(4) . . ?
C118 C117 H117 119.0 . . ?
C7' C6' C5' 119.4(4) . . ?
C7' C6' C10' 119.8(4) . . ?
C5' C6' C10' 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C131 C130 H130 119.8 . . ?
C131 C130 C129 120.5(4) . . ?
C129 C130 H130 119.8 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C6' C7' H7' 119.3 . . ?
C6' C7' C9' 121.4(4) . . ?
C9' C7' H7' 119.3 . . ?
C132 C127 C78 117.8(4) . . ?
C128 C127 C132 117.8(4) . . ?
C128 C127 C78 124.3(4) . . ?
O2 C3' C9' 118.8(4) . . ?
C4' C3' O2 119.8(4) . . ?
C4' C3' C9' 121.3(4) . . ?
O6 C17' C16' 115.9(4) . . ?
O6 C17' C18' 125.9(4) . . ?
C18' C17' C16' 118.1(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O5 C16' C17' 119.8(4) . . ?
C59 C16' O5 119.5(4) . . ?
C59 C16' C17' 120.5(4) . . ?
O3 C9' C7' 126.3(4) . . ?
O3 C9' C3' 116.0(4) . . ?
C7' C9' C3' 117.7(4) . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.6(4) . . ?
C74 C73 H73 119.7 . . ?
C3' C4' H4' 119.7 . . ?
C3' C4' C5' 120.6(4) . . ?
C5' C4' H4' 119.7 . . ?
C72 C77 H77 119.6 . . ?
C72 C77 C76 120.9(4) . . ?
C76 C77 H77 119.6 . . ?
C6' C5' H5' 120.2 . . ?
C4' C5' C6' 119.6(4) . . ?
C4' C5' H5' 120.2 . . ?
C130 C129 H129 119.6 . . ?
C128 C129 C130 120.7(4) . . ?
C128 C129 H129 119.6 . . ?
C6' C10' H10A 108.7 . . ?
C6' C10' H10B 108.7 . . ?
H10A C10' H10B 107.6 . . ?
C12' C10' C6' 114.1(4) . . ?
C12' C10' H10A 108.7 . . ?
C12' C10' H10B 108.7 . . ?
C76 C75 C74 117.3(4) . . ?
C76 C75 C78 122.8(4) . . ?
C74 C75 C78 119.7(4) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 C77 121.4(5) . . ?
C75 C76 H76 119.3 . . ?
C127 C128 C129 120.6(4) . . ?
C127 C128 H128 119.7 . . ?
C129 C128 H128 119.7 . . ?
C73 C74 H74 119.2 . . ?
C75 C74 C73 121.7(5) . . ?
C75 C74 H74 119.2 . . ?
O2 C2' C1' 111.6(5) . . ?
O1 C2' O2 122.0(5) . . ?
O1 C2' C1' 126.4(5) . . ?
C127 C78 C75 108.6(4) . . ?
C127 C78 C80 108.7(4) . . ?
C127 C78 C79 112.1(5) . . ?
C75 C78 C80 112.4(5) . . ?
C79 C78 C75 107.2(4) . . ?
C79 C78 C80 108.0(5) . . ?
C10' C12' H12' 115.9 . . ?
C11' C12' C10' 128.2(5) . . ?
C11' C12' H12' 115.9 . . ?
O5 C15' C14' 110.6(5) . . ?
O4 C15' O5 122.2(5) . . ?
O4 C15' C14' 127.2(5) . . ?
C16' C59 H59 119.7 . . ?
C16' C59 C12 120.6(5) . . ?
C12 C59 H59 119.7 . . ?
O3 C13' H13A 109.5 . . ?
O3 C13' H13B 109.5 . . ?
O3 C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C17' C18' H18' 119.4 . . ?
C17' C18' C19' 121.1(6) . . ?
C19' C18' H18' 119.5 . . ?
C12' C11' H11G 120.0 . . ?
C12' C11' H11H 120.0 . . ?
H11G C11' H11H 120.0 . . ?
C18' C19' C21' 121.2(6) . . ?
C12 C19' C18' 119.6(6) . . ?
C12 C19' C21' 119.2(6) . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C59 C12 C19' 120.1(6) . . ?
C59 C12 H12 120.0 . . ?
C19' C12 H12 120.0 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C2' C1' H1'A 109.5 . . ?
C2' C1' H1'B 109.5 . . ?
C2' C1' H1'C 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
O6 C20' H20A 109.5 . . ?
O6 C20' H20B 109.5 . . ?
O6 C20' H20C 109.5 . . ?
H20A C20' H20B 109.5 . . ?
H20A C20' H20C 109.5 . . ?
H20B C20' H20C 109.5 . . ?
C15' C14' H14A 109.5 . . ?
C15' C14' H14B 109.5 . . ?
C15' C14' H14C 109.5 . . ?
H14A C14' H14B 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
C19' C21' H21C 110.2 . . ?
C19' C21' H21D 110.2 . . ?
C19' C21' H21A 95.7 . . ?
C19' C21' H21B 95.7 . . ?
H21C C21' H21D 108.5 . . ?
H21A C21' H21B 103.3 . . ?
C22A C21' C19' 107.4(7) . . ?
C22A C21' H21C 110.2 . . ?
C22A C21' H21D 110.2 . . ?
C22' C21' C19' 161.7(11) . . ?
C22' C21' H21A 95.6 . . ?
C22' C21' H21B 95.6 . . ?
C21' C22A H22A 102.4 . . ?
C23A C22A C21' 155.2(14) . . ?
C23A C22A H22A 102.4 . . ?
C22A C23A H23A 119.9 . . ?
C22A C23A H23B 120.1 . . ?
H23A C23A H23B 120.0 . . ?
C21' C22' H22' 131.0 . . ?
C21' C22' C23' 98.0(13) . . ?
C23' C22' H22' 131.0 . . ?
C22' C23' H23C 120.1 . . ?
C22' C23' H23D 119.9 . . ?
H23C C23' H23D 120.0 . . ?
C2 O7 H7A 109.6 . . ?
O7 C2 H2A 112.6 . . ?
O7 C2 H2B 112.5 . . ?
O7 C2 C37 95.8(9) . . ?
H2A C2 H2B 110.1 . . ?
C37 C2 H2A 112.5 . . ?
C37 C2 H2B 112.7 . . ?
C2 C37 H37A 109.6 . . ?
C2 C37 H37B 109.4 . . ?
C2 C37 H37C 109.4 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N10 C1 C13 C14 -4.8(5) . . . . ?
N10 C1 C13 C18 175.0(3) . . . . ?
N3 C60 C98 C103 0.2(5) . . . . ?
N3 C60 C98 C99 -177.9(3) . . . . ?
N1 C60 C98 C103 -179.5(3) . . . . ?
N1 C60 C98 C99 2.4(5) . . . . ?
N8 C1 C13 C14 175.8(3) . . . . ?
N8 C1 C13 C18 -4.4(5) . . . . ?
N8 C3 C30 C31 -178.7(3) . . . . ?
N8 C3 C30 C35 1.4(5) . . . . ?
N9 C3 C30 C31 0.8(5) . . . . ?
N9 C3 C30 C35 -179.1(3) . . . . ?
N4 C89 C94 C93 178.4(4) . . . . ?
N4 C89 C90 C91 -178.2(4) . . . . ?
N11 C47 C9 C10 165.5(3) . . . . ?
N11 C47 C9 C8 -12.7(5) . . . . ?
N11 C49 C50 C51 -178.3(3) . . . . ?
N11 C49 C54 C53 179.9(4) . . . . ?
N6 C106 C107 C108 174.1(3) . . . . ?
N6 C106 C111 C110 -173.6(3) . . . . ?
N7 C21 C22 C23 -172.0(3) . . . . ?
N7 C21 C26 C25 173.9(3) . . . . ?
N12 C38 C39 C40 -179.0(4) . . . . ?
N12 C38 C43 C42 177.9(4) . . . . ?
O6 C17' C16' O5 -2.0(6) . . . . ?
O6 C17' C16' C59 -177.1(4) . . . . ?
O6 C17' C18' C19' 176.4(5) . . . . ?
N5 C72 C73 C74 -177.8(4) . . . . ?
N5 C72 C77 C76 179.5(4) . . . . ?
O5 C16' C59 C12 -175.4(5) . . . . ?
O2 C3' C9' O3 3.1(6) . . . . ?
O2 C3' C9' C7' -176.5(4) . . . . ?
O2 C3' C4' C5' 176.6(4) . . . . ?
C6 C11 C10 C9 -0.8(5) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C64 C69 C68 C67 -0.4(5) . . . . ?
C64 C65 C66 C67 0.1(5) . . . . ?
C60 N3 C58 N2 -0.5(5) . . . . ?
C60 N3 C58 C64 178.8(3) . . . . ?
C60 N1 C62 N2 -0.1(5) . . . . ?
C60 N1 C62 C81 -179.6(3) . . . . ?
C60 C98 C103 C102 -177.8(3) . . . . ?
C60 C98 C99 C100 177.6(3) . . . . ?
C98 C103 C102 C101 -0.2(5) . . . . ?
C98 C99 C100 C101 0.8(6) . . . . ?
C1 N10 C5 N9 0.8(5) . . . . ?
C1 N10 C5 C6 -180.0(3) . . . . ?
C1 N8 C3 N9 0.7(5) . . . . ?
C1 N8 C3 C30 -179.9(3) . . . . ?
C1 C13 C14 C15 -179.0(3) . . . . ?
C1 C13 C18 C17 179.6(4) . . . . ?
C5 N10 C1 N8 -0.4(5) . . . . ?
C5 N10 C1 C13 -179.6(3) . . . . ?
C5 N9 C3 N8 -0.3(5) . . . . ?
C5 N9 C3 C30 -179.8(3) . . . . ?
C5 C6 C11 C10 177.1(3) . . . . ?
C5 C6 C7 C8 -176.4(3) . . . . ?
C121 C126 C125 C44 176.8(3) . . . . ?
C121 C126 C125 C124 -0.6(5) . . . . ?
C121 C122 C123 C124 -0.3(6) . . . . ?
C69 C64 C58 N2 1.7(5) . . . . ?
C69 C64 C58 N3 -177.6(3) . . . . ?
C69 C64 C65 C66 0.4(5) . . . . ?
C58 N2 C62 N1 -1.9(5) . . . . ?
C58 N2 C62 C81 177.7(3) . . . . ?
C58 N3 C60 N1 -1.8(5) . . . . ?
C58 N3 C60 C98 178.6(3) . . . . ?
C58 C64 C69 C68 178.8(3) . . . . ?
C58 C64 C65 C66 -178.6(3) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C13 C18 C17 C16 -0.2(7) . . . . ?
C81 C86 C85 C84 -0.8(5) . . . . ?
C92 C93 C94 C89 -1.1(6) . . . . ?
C62 N2 C58 N3 2.2(5) . . . . ?
C62 N2 C58 C64 -177.1(3) . . . . ?
C62 N1 C60 N3 2.1(5) . . . . ?
C62 N1 C60 C98 -178.3(3) . . . . ?
C62 C81 C86 C85 -177.4(3) . . . . ?
C62 C81 C82 C83 178.9(3) . . . . ?
C3 N8 C1 N10 -0.3(5) . . . . ?
C3 N8 C1 C13 179.0(3) . . . . ?
C3 N9 C5 N10 -0.4(5) . . . . ?
C3 N9 C5 C6 -179.7(3) . . . . ?
C3 C30 C31 C32 179.6(3) . . . . ?
C3 C30 C35 C34 -179.2(3) . . . . ?
C11 C6 C5 N10 179.2(3) . . . . ?
C11 C6 C5 N9 -1.4(5) . . . . ?
C11 C6 C7 C8 2.0(5) . . . . ?
C103 C98 C99 C100 -0.5(6) . . . . ?
C89 N4 C87 C84 -174.9(3) . . . . ?
C89 C90 C91 C92 0.2(7) . . . . ?
C86 C81 C62 N2 -14.4(5) . . . . ?
C86 C81 C62 N1 165.2(3) . . . . ?
C86 C81 C82 C83 0.8(6) . . . . ?
C126 C121 C122 C123 -0.1(5) . . . . ?
C126 C121 C95 C92 -50.6(4) . . . . ?
C126 C121 C95 C97 -171.7(3) . . . . ?
C126 C121 C95 C96 70.7(4) . . . . ?
C126 C125 C44 C41 46.4(4) . . . . ?
C126 C125 C44 C46 -74.3(4) . . . . ?
C126 C125 C44 C45 167.2(3) . . . . ?
C126 C125 C124 C123 0.2(5) . . . . ?
C14 C13 C18 C17 -0.6(6) . . . . ?
C65 C64 C69 C68 -0.2(5) . . . . ?
C65 C64 C58 N2 -179.3(3) . . . . ?
C65 C64 C58 N3 1.4(5) . . . . ?
C7 C6 C5 N10 -2.4(4) . . . . ?
C7 C6 C5 N9 177.0(3) . . . . ?
C7 C6 C11 C10 -1.3(5) . . . . ?
C120 C115 C112 C109 42.2(4) . . . . ?
C120 C115 C112 C114 -79.3(4) . . . . ?
C120 C115 C112 C113 162.0(3) . . . . ?
C120 C115 C116 C117 -0.3(5) . . . . ?
C120 C119 C27 C24 -39.7(4) . . . . ?
C120 C119 C27 C29 83.4(4) . . . . ?
C120 C119 C27 C28 -157.7(3) . . . . ?
C120 C119 C118 C117 -1.7(6) . . . . ?
C47 N11 C49 C50 142.6(4) . . . . ?
C47 N11 C49 C54 -41.7(5) . . . . ?
C47 C9 C10 C11 -176.0(3) . . . . ?
C47 C9 C8 C7 176.7(3) . . . . ?
C84 C83 C82 C81 -2.2(6) . . . . ?
C106 N6 C104 C101 -176.8(3) . . . . ?
C106 C107 C108 C109 -0.2(6) . . . . ?
C68 C67 C66 C65 -0.7(5) . . . . ?
C68 C67 C70 N5 -0.2(5) . . . . ?
C122 C121 C126 C125 0.6(5) . . . . ?
C122 C121 C95 C92 131.0(3) . . . . ?
C122 C121 C95 C97 9.8(5) . . . . ?
C122 C121 C95 C96 -107.7(4) . . . . ?
C122 C123 C124 C125 0.3(5) . . . . ?
C49 N11 C47 C9 177.8(3) . . . . ?
C49 C50 C51 C52 -2.4(6) . . . . ?
C49 C54 C53 C52 -0.5(6) . . . . ?
C41 C40 C39 C38 1.0(6) . . . . ?
C41 C42 C43 C38 1.2(6) . . . . ?
C30 C31 C32 C33 -0.8(5) . . . . ?
C30 C35 C34 C33 -0.1(6) . . . . ?
C66 C67 C68 C69 0.9(5) . . . . ?
C66 C67 C70 N5 178.0(4) . . . . ?
C95 C121 C126 C125 -177.9(3) . . . . ?
C95 C121 C122 C123 178.3(3) . . . . ?
C95 C92 C93 C94 -179.1(4) . . . . ?
C95 C92 C91 C90 179.5(4) . . . . ?
C107 C106 C111 C110 5.3(5) . . . . ?
C104 N6 C106 C107 -34.6(5) . . . . ?
C104 N6 C106 C111 144.2(4) . . . . ?
C104 C101 C102 C103 177.7(3) . . . . ?
C104 C101 C100 C99 -178.1(3) . . . . ?
C109 C110 C111 C106 -1.0(5) . . . . ?
C99 C98 C103 C102 0.2(5) . . . . ?
C10 C9 C8 C7 -1.5(5) . . . . ?
C115 C120 C119 C27 -174.4(3) . . . . ?
C115 C120 C119 C118 0.4(5) . . . . ?
C115 C116 C117 C118 -1.0(6) . . . . ?
C110 C109 C108 C107 4.4(5) . . . . ?
C110 C109 C112 C115 -130.2(4) . . . . ?
C110 C109 C112 C114 -11.8(5) . . . . ?
C110 C109 C112 C113 106.7(4) . . . . ?
C85 C84 C87 N4 -13.4(6) . . . . ?
C85 C84 C83 C82 2.1(6) . . . . ?
C102 C101 C104 N6 13.8(6) . . . . ?
C102 C101 C100 C99 -0.7(6) . . . . ?
C40 C41 C44 C125 -107.6(4) . . . . ?
C40 C41 C44 C46 9.7(5) . . . . ?
C40 C41 C44 C45 129.6(4) . . . . ?
C40 C41 C42 C43 0.7(6) . . . . ?
C24 C23 C22 C21 -1.5(6) . . . . ?
C24 C25 C26 C21 -2.0(6) . . . . ?
C108 C109 C110 C111 -3.8(5) . . . . ?
C108 C109 C112 C115 50.4(4) . . . . ?
C108 C109 C112 C114 168.9(3) . . . . ?
C108 C109 C112 C113 -72.6(4) . . . . ?
C15 C16 C19 N7 176.4(4) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C21 N7 C19 C16 171.8(3) . . . . ?
C31 C30 C35 C34 1.0(5) . . . . ?
C112 C109 C110 C111 176.9(3) . . . . ?
C112 C109 C108 C107 -176.2(3) . . . . ?
C112 C115 C116 C117 -178.5(4) . . . . ?
C35 C30 C31 C32 -0.5(5) . . . . ?
C70 N5 C72 C73 -38.2(6) . . . . ?
C70 N5 C72 C77 146.8(4) . . . . ?
C70 C67 C68 C69 179.1(3) . . . . ?
C70 C67 C66 C65 -178.9(3) . . . . ?
C111 C106 C107 C108 -4.7(5) . . . . ?
C34 C33 C36 N12 -10.1(5) . . . . ?
C34 C33 C32 C31 1.7(5) . . . . ?
C119 C120 C115 C112 178.8(3) . . . . ?
C119 C120 C115 C116 0.6(5) . . . . ?
C119 C118 C117 C116 2.1(7) . . . . ?
C8 C9 C10 C11 2.2(5) . . . . ?
C87 N4 C89 C94 23.8(6) . . . . ?
C87 N4 C89 C90 -160.4(4) . . . . ?
C87 C84 C85 C86 178.3(3) . . . . ?
C87 C84 C83 C82 -176.8(4) . . . . ?
C36 N12 C38 C39 -0.9(6) . . . . ?
C36 N12 C38 C43 179.3(4) . . . . ?
C36 C33 C34 C35 177.6(3) . . . . ?
C36 C33 C32 C31 -177.1(3) . . . . ?
C23 C24 C25 C26 2.7(5) . . . . ?
C23 C24 C27 C119 134.9(4) . . . . ?
C23 C24 C27 C29 14.8(5) . . . . ?
C23 C24 C27 C28 -103.3(4) . . . . ?
C19 N7 C21 C22 -45.6(5) . . . . ?
C19 N7 C21 C26 140.2(4) . . . . ?
C19 C16 C15 C14 177.6(3) . . . . ?
C19 C16 C17 C18 -176.9(4) . . . . ?
C100 C101 C104 N6 -169.0(4) . . . . ?
C100 C101 C102 C103 0.4(5) . . . . ?
C44 C125 C124 C123 -177.1(3) . . . . ?
C44 C41 C40 C39 175.0(3) . . . . ?
C44 C41 C42 C43 -176.3(4) . . . . ?
C50 C49 C54 C53 -4.4(6) . . . . ?
C38 N12 C36 C33 -179.7(3) . . . . ?
C22 C21 C26 C25 -0.5(6) . . . . ?
C25 C24 C23 C22 -1.0(5) . . . . ?
C25 C24 C27 C119 -53.6(4) . . . . ?
C25 C24 C27 C29 -173.7(3) . . . . ?
C25 C24 C27 C28 68.2(4) . . . . ?
C52 C55 C131 C132 -46.2(5) . . . . ?
C52 C55 C131 C130 133.5(4) . . . . ?
C54 C49 C50 C51 5.8(6) . . . . ?
C39 C38 C43 C42 -1.9(6) . . . . ?
C124 C125 C44 C41 -136.3(3) . . . . ?
C124 C125 C44 C46 102.9(4) . . . . ?
C124 C125 C44 C45 -15.5(5) . . . . ?
C55 C52 C53 C54 -172.0(4) . . . . ?
C55 C52 C51 C50 173.6(4) . . . . ?
C55 C131 C132 C127 179.9(4) . . . . ?
C55 C131 C130 C129 179.8(4) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C32 C33 C36 N12 168.7(4) . . . . ?
C131 C132 C127 C128 0.7(7) . . . . ?
C131 C132 C127 C78 -177.3(4) . . . . ?
C131 C130 C129 C128 -0.1(7) . . . . ?
C27 C24 C23 C22 170.7(3) . . . . ?
C27 C24 C25 C26 -169.3(3) . . . . ?
C27 C119 C118 C117 173.1(4) . . . . ?
C93 C92 C95 C121 -68.1(4) . . . . ?
C93 C92 C95 C97 55.4(4) . . . . ?
C93 C92 C95 C96 173.1(3) . . . . ?
C93 C92 C91 C90 1.3(6) . . . . ?
C53 C52 C55 C131 108.0(4) . . . . ?
C53 C52 C55 C57 -130.1(4) . . . . ?
C53 C52 C55 C56 -10.1(5) . . . . ?
C53 C52 C51 C50 -2.5(6) . . . . ?
C83 C84 C85 C86 -0.6(6) . . . . ?
C83 C84 C87 N4 165.5(4) . . . . ?
C26 C21 C22 C23 2.2(5) . . . . ?
C94 C89 C90 C91 -2.2(6) . . . . ?
C51 C52 C55 C131 -67.8(4) . . . . ?
C51 C52 C55 C57 54.1(5) . . . . ?
C51 C52 C55 C56 174.1(4) . . . . ?
C51 C52 C53 C54 3.9(6) . . . . ?
C90 C89 C94 C93 2.6(6) . . . . ?
C116 C115 C112 C109 -139.7(3) . . . . ?
C116 C115 C112 C114 98.8(4) . . . . ?
C116 C115 C112 C113 -19.8(5) . . . . ?
C42 C41 C40 C39 -1.7(6) . . . . ?
C42 C41 C44 C125 69.1(4) . . . . ?
C42 C41 C44 C46 -173.6(3) . . . . ?
C42 C41 C44 C45 -53.7(4) . . . . ?
C82 C81 C62 N2 167.5(3) . . . . ?
C82 C81 C62 N1 -12.9(5) . . . . ?
C82 C81 C86 C85 0.7(5) . . . . ?
C72 N5 C70 C67 178.5(3) . . . . ?
C72 C73 C74 C75 -0.6(7) . . . . ?
C72 C77 C76 C75 -2.3(8) . . . . ?
C18 C13 C14 C15 1.2(6) . . . . ?
C91 C92 C95 C121 113.8(4) . . . . ?
C91 C92 C95 C97 -122.7(4) . . . . ?
C91 C92 C95 C96 -5.0(5) . . . . ?
C91 C92 C93 C94 -0.9(6) . . . . ?
C118 C119 C27 C24 145.6(3) . . . . ?
C118 C119 C27 C29 -91.3(4) . . . . ?
C118 C119 C27 C28 27.6(5) . . . . ?
C43 C38 C39 C40 0.8(6) . . . . ?
C132 C131 C130 C129 -0.5(6) . . . . ?
C132 C127 C128 C129 -1.3(7) . . . . ?
C132 C127 C78 C75 59.4(6) . . . . ?
C132 C127 C78 C80 -63.1(5) . . . . ?
C132 C127 C78 C79 177.6(5) . . . . ?
C6' C7' C9' O3 -179.5(4) . . . . ?
C6' C7' C9' C3' 0.1(6) . . . . ?
C6' C10' C12' C11' -11.0(7) . . . . ?
C17 C16 C15 C14 0.2(6) . . . . ?
C17 C16 C19 N7 -6.3(6) . . . . ?
C130 C131 C132 C127 0.2(6) . . . . ?
C130 C129 C128 C127 1.1(7) . . . . ?
C57 C55 C131 C132 -166.9(4) . . . . ?
C57 C55 C131 C130 12.8(5) . . . . ?
C7' C6' C5' C4' 0.6(7) . . . . ?
C7' C6' C10' C12' -101.2(5) . . . . ?
C3' O2 C2' O1 -1.1(7) . . . . ?
C3' O2 C2' C1' 179.3(4) . . . . ?
C3' C4' C5' C6' -0.2(7) . . . . ?
C17' C16' C59 C12 -0.3(8) . . . . ?
C17' C18' C19' C12 1.1(10) . . . . ?
C17' C18' C19' C21' -178.6(6) . . . . ?
C56 C55 C131 C132 75.0(4) . . . . ?
C56 C55 C131 C130 -105.3(4) . . . . ?
C16' O5 C15' O4 -1.4(7) . . . . ?
C16' O5 C15' C14' 179.3(4) . . . . ?
C16' C17' C18' C19' -1.2(8) . . . . ?
C16' C59 C12 C19' 0.2(9) . . . . ?
C9' C3' C4' C5' -0.2(7) . . . . ?
C73 C72 C77 C76 4.2(7) . . . . ?
C4' C3' C9' O3 179.9(4) . . . . ?
C4' C3' C9' C7' 0.3(6) . . . . ?
C77 C72 C73 C74 -2.8(7) . . . . ?
C5' C6' C7' C9' -0.5(6) . . . . ?
C5' C6' C10' C12' 78.7(5) . . . . ?
C10' C6' C7' C9' 179.4(4) . . . . ?
C10' C6' C5' C4' -179.3(4) . . . . ?
C76 C75 C74 C73 2.5(7) . . . . ?
C76 C75 C78 C127 -141.8(5) . . . . ?
C76 C75 C78 C80 -21.6(7) . . . . ?
C76 C75 C78 C79 96.9(6) . . . . ?
C128 C127 C78 C75 -118.4(5) . . . . ?
C128 C127 C78 C80 119.1(6) . . . . ?
C128 C127 C78 C79 -0.2(7) . . . . ?
C74 C75 C76 C77 -1.1(7) . . . . ?
C74 C75 C78 C127 42.3(6) . . . . ?
C74 C75 C78 C80 162.5(5) . . . . ?
C74 C75 C78 C79 -79.0(6) . . . . ?
C2' O2 C3' C9' -75.9(5) . . . . ?
C2' O2 C3' C4' 107.3(5) . . . . ?
C78 C127 C128 C129 176.5(5) . . . . ?
C78 C75 C76 C77 -177.0(5) . . . . ?
C78 C75 C74 C73 178.6(4) . . . . ?
C15' O5 C16' C17' 73.9(5) . . . . ?
C15' O5 C16' C59 -111.0(5) . . . . ?
C13' O3 C9' C7' -13.4(6) . . . . ?
C13' O3 C9' C3' 167.0(4) . . . . ?
C18' C17' C16' O5 175.8(4) . . . . ?
C18' C17' C16' C59 0.8(7) . . . . ?
C18' C19' C12 C59 -0.6(10) . . . . ?
C18' C19' C21' C22A -79.0(10) . . . . ?
C18' C19' C21' C22' -153(3) . . . . ?
C19' C21' C22A C23A 142(3) . . . . ?
C19' C21' C22' C23' 60(4) . . . . ?
C12 C19' C21' C22A 101.3(9) . . . . ?
C12 C19' C21' C22' 27(4) . . . . ?
C20' O6 C17' C16' 174.6(5) . . . . ?
C20' O6 C17' C18' -3.1(7) . . . . ?
C21' C19' C12 C59 179.1(6) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.032
_oxdiff_exptl_absorpt_empirical_full_min 0.348
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FPOC-5
_database_code_depnum_ccdc_archive 'CCDC 2223961'
loop_
_audit_author_name
_audit_author_address
FPOC-e
;JINAN University
China
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H102 N12, 2(C11 H14 O2)'
_chemical_formula_sum            'C142 H126 N11 O4'
_chemical_formula_weight         2050.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.1827(2)
_cell_length_b                   34.7401(3)
_cell_length_c                   15.59410(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.9110(10)
_cell_angle_gamma                90
_cell_volume                     12077.86(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32481
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.2650
_cell_measurement_theta_min      3.2240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4348
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            76063
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.620
_diffrn_reflns_theta_min         2.355
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  73.00   0.50    1.00    --   42.30 -57.00-150.00  238
  2  ω     54.00  80.00   0.50    1.00    --   42.30 -82.00-150.00   52
  3  ω     97.00 123.00   0.50    1.00    --   42.30  77.00-120.00   52
  4  ω    -33.00  69.00   0.50    1.00    --   42.30 -82.00-180.00  204
  5  ω     39.00  64.00   0.50    1.00    --   42.30 -82.00  60.00   50
  6  ω     97.00 130.00   0.50    1.00    --   42.30  77.00  90.00   66
  7  ω     61.00 191.00   0.50    3.00    --  101.60  38.00   0.00  260
  8  ω     65.00 104.00   0.50    3.00    --  101.60 -82.00-120.00   78
  9  ω     55.00 191.00   0.50    3.00    --  101.60  38.00  60.00  272
 10  ω     37.00  62.00   0.50    3.00    --  101.60 -82.00-120.00   50
 11  ω    110.00 142.00   0.50    3.00    --  101.60 -82.00  30.00   64
 12  ω     79.00 114.00   0.50    3.00    --  101.60  77.00 150.00   70
 13  ω     14.00 120.00   0.50    3.00    --  101.60 -82.00 120.00  212
 14  ω     74.00 105.00   0.50    3.00    --  101.60 -82.00  30.00   62
 15  ω     51.00  94.00   0.50    3.00    --  101.60 -82.00 -30.00   86
 16  ω     52.00  99.00   0.50    3.00    --  101.60 -82.00  60.00   94
 17  ω    139.00 164.00   0.50    3.00    --  101.60  82.00-150.00   50
 18  ω     39.00 145.00   0.50    3.00    --  101.60 -82.00 -60.00  212
 19  ω     83.00 142.00   0.50    3.00    --  101.60  77.00  90.00  118
 20  ω     90.00 115.00   0.50    3.00    --  101.60  82.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0219582000
_diffrn_orient_matrix_UB_12      -0.0374329000
_diffrn_orient_matrix_UB_13      -0.0516566000
_diffrn_orient_matrix_UB_21      0.0341755000
_diffrn_orient_matrix_UB_22      -0.0237969000
_diffrn_orient_matrix_UB_23      0.0814343000
_diffrn_orient_matrix_UB_31      -0.0558984000
_diffrn_orient_matrix_UB_32      0.0001579000
_diffrn_orient_matrix_UB_33      0.0353020000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17606
_reflns_number_total             22910
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1507
_refine_ls_number_reflns         22910
_refine_ls_number_restraints     2508
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0819
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1418P)²+8.8698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2510
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N9-C70 \\sim N9-C70A
 with sigma of 0.02
 C70-C71 \\sim C70A-C71A
 with sigma of 0.02
 C70-C69 \\sim C70A-C69A
 with sigma of 0.02
 C60-C64 \\sim C60-C2A
 with sigma of 0.02
 C68-C64 \\sim C68A-C2A
 with sigma of 0.04
 C71-C72 \\sim C71A-C72A
 with sigma of 0.02
 C67-C65 \\sim C67A-C65A
 with sigma of 0.04
 C68-C67 \\sim C68A-C67A
 with sigma of 0.02
 C68-C69 \\sim C68A-C69A
 with sigma of 0.02
 C67-C72 \\sim C67A-C72A
 with sigma of 0.02
 C67-C64 \\sim C67A-C2A
 with sigma of 0.02
 C66-C65 \\sim C66A-C65A
 with sigma of 0.04
 C68-C72 \\sim C68A-C72A
 with sigma of 0.04
 C64-C66 \\sim C2A-C66A
 with sigma of 0.02
 C64-C65 \\sim C2A-C65A
 with sigma of 0.02
 C67-C69 \\sim C67A-C69A
 with sigma of 0.04
 C67-C66 \\sim C67A-C66A
 with sigma of 0.04
 N9-C71 \\sim N9-C71A
 with sigma of 0.04
 C72-C64 \\sim C72A-C2A
 with sigma of 0.04
 N9-C69 \\sim N9-C69A
 with sigma of 0.04
 C70-C68 \\sim C70A-C68A
 with sigma of 0.04
 C70-C72 \\sim C70A-C72A
 with sigma of 0.04
 C60-C67 \\sim C60-C67A
 with sigma of 0.04
 C60-C66 \\sim C60-C66A
 with sigma of 0.04
 C60-C65 \\sim C60-C65A
 with sigma of 0.04
 C71-C67 \\sim C71A-C67A
 with sigma of 0.04
 C71-C69 \\sim C71A-C69A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C67A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O2') = Uanis(C2')
4. Rigid body (RIGU) restrains
 N9, C70A, C69A, C68A, C67A, C72A, C71A, C2A, C66A, C65A, C60
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C70, C71, C68, C67, C69, C72, C64, C66, C65, C60, N9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C69A, N1, C40, C41, N2, C37, N3, C42, C120, C38, C36, C43, C47, C117, C39,
 C35, C44, C46, C118, C116, C34, C45, C119, C115, C33, C48, C114, N6, N5, C113,
 C30, C49, N4, C29, C31, C50, C54, C110, C28, C32, C51, C53, C111, C109, C27,
 C52, C112, C108, C24, C55, C107, C20, C25, C26, C58, C57, C56, C104, C19, C21,
 C63, C59, C102, C105, C106, C18, C22, C62, C60, C103, C101, C15, C23, C61, C2A,
  C98, C100, C17, C16, C12, C67A, C65A, C66A, C99, C95, C13, C11, C68A, C72A,
 C92, C96, C97, C14, C10, C71A, C91, C93, C9, C70A, C90, C94, N7, N9, C89, C8,
 C73, N8, C5, C74, C88, C4, C6, C79, C75, C85, C3, C7, C78, C76, C84, C86, C2,
 C77, C83, C87, C1, C80, C82, N10, N12, N11, C81
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C68A)=Sof(H68A)=Sof(C67A)=Sof(C72A)=Sof(H72A)=Sof(C71A)=Sof(H71A)=
 Sof(C69A)=Sof(H69A)=Sof(C70A)=Sof(C2A)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=
 Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=1-FVAR(1)
 Sof(C69)=Sof(H69)=Sof(C68)=Sof(H68)=Sof(C67)=Sof(C72)=Sof(H72)=Sof(C71)=
 Sof(H71)=Sof(C70)=Sof(C64)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C65)=
 Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C38(H38), C78(H78), C47(H47), C79(H79), C46(H46), C33(H33),
 C118(H118), C7(H7), C39(H39), C14(H14), C8(H8), C44(H44), C76(H76), C36(H36),
 C83(H83), C4(H4), C6(H6), C13(H13), C116(H116), C87(H87), C3(H3), C113(H113),
 C84(H84), C88(H88), C119(H119), C19(H19), C35(H35), C10(H10), C11(H11),
 C115(H115), C103(H103), C111(H111), C48(H48), C75(H75), C86(H86), C32(H32),
 C99(H99), C112(H112), C29(H29), C73(H73), C28(H28), C108(H108), C50(H50),
 C31(H31), C100(H100), C109(H109), C54(H54), C23(H23), C101(H101), C53(H53),
 C94(H94), C21(H21), C91(H91), C93(H93), C51(H51), C90(H90), C63(H63), C22(H22),
  C62(H62), C19'(H19'), C6'(H6'), C59(H59), C8'(H8'), C5'(H5'), C16'(H16'),
 C9'(H9'), C61(H61), C17'(H17'), C20'(H20'), C21'(H21'), C10'(H10'), C69(H69),
 C68(H68), C72(H72), C71(H71), C68A(H68A), C72A(H72A), C71A(H71A), C69A(H69A)
6.b Fitted hexagon refined as free rotating group:
 C69(C68,C67,C72,C71,C70)
6.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C105(H10A,H10B,H10C), C96(H96A,H96B,
 H96C), C25(H25A,H25B,H25C), C106(H10D,H10E,H10F), C26(H26A,H26B,H26C),
 C97(H97A,H97B,H97C), C57(H57A,H57B,H57C), C56(H56A,H56B,H56C), C12'(H12A,H12B,
 H12C), C13'(H13A,H13B,H13C), C2'(H2'A,H2'B,H2'C), C11'(H11A,H11B,H11C),
 C1'(H1'A,H1'B,H1'C), C22'(H22A,H22B,H22C), C66(H66A,H66B,H66C), C65(H65A,H65B,
 H65C), C65A(H65D,H65E,H65F), C66A(H66D,H66E,H66F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.54885(9) 0.72548(6) 0.51465(13) 0.0316(4) Uani 1 1 d . U . . .
N3 N 0.56604(9) 0.79289(6) 0.51074(13) 0.0318(4) Uani 1 1 d . U . . .
N10 N 0.51495(10) 0.72734(6) 0.78583(13) 0.0348(4) Uani 1 1 d . U . . .
N12 N 0.59453(10) 0.69354(6) 0.75101(13) 0.0347(4) Uani 1 1 d . U . . .
N2 N 0.47989(9) 0.76905(6) 0.54860(14) 0.0341(4) Uani 1 1 d . U . . .
N11 N 0.59136(9) 0.76194(6) 0.74410(13) 0.0329(4) Uani 1 1 d . U . . .
N7 N 0.44493(10) 0.52145(6) 0.81704(15) 0.0385(5) Uani 1 1 d . U . . .
N8 N 0.45405(10) 0.93212(6) 0.84042(16) 0.0433(5) Uani 1 1 d . U . . .
N5 N 0.82327(10) 0.68379(7) 0.44153(16) 0.0425(5) Uani 1 1 d . U . . .
N6 N 0.31034(10) 0.60577(6) 0.61299(15) 0.0408(5) Uani 1 1 d . U . . .
N4 N 0.38056(11) 0.95402(6) 0.59219(16) 0.0444(5) Uani 1 1 d . U . . .
C40 C 0.49896(11) 0.73355(7) 0.53785(15) 0.0313(4) Uani 1 1 d . U . . .
C42 C 0.63644(11) 0.74743(7) 0.47680(15) 0.0308(4) Uani 1 1 d . U . . .
C41 C 0.58071(11) 0.75608(7) 0.50137(14) 0.0304(4) Uani 1 1 d . U . . .
C120 C 0.51527(11) 0.79781(7) 0.53446(15) 0.0316(4) Uani 1 1 d . U . . .
C82 C 0.51114(11) 0.79640(7) 0.78203(16) 0.0338(5) Uani 1 1 d . U . . .
C77 C 0.67435(11) 0.72839(6) 0.71351(15) 0.0318(5) Uani 1 1 d . U . . .
C81 C 0.54096(11) 0.76003(7) 0.76966(15) 0.0320(4) Uani 1 1 d . U . . .
C37 C 0.46216(11) 0.70014(7) 0.55226(16) 0.0327(5) Uani 1 1 d . U . . .
C80 C 0.61715(11) 0.72789(6) 0.73731(15) 0.0318(4) Uani 1 1 d . U . . .
C43 C 0.67427(11) 0.77637(7) 0.46073(16) 0.0338(5) Uani 1 1 d . U . . .
H43 H 0.6636 0.8027 0.4628 0.041 Uiso 1 1 calc R U . . .
C1 C 0.54293(11) 0.69493(7) 0.77407(15) 0.0337(5) Uani 1 1 d . U . . .
C117 C 0.49566(11) 0.83748(7) 0.54620(15) 0.0331(5) Uani 1 1 d . U . . .
C2 C 0.51420(12) 0.65831(7) 0.78745(16) 0.0358(5) Uani 1 1 d . U . . .
C9 C 0.40638(12) 0.48994(7) 0.81842(17) 0.0361(5) Uani 1 1 d . U . . .
N9 N 0.86930(11) 0.76128(8) 0.6441(2) 0.0591(7) Uani 1 1 d D U . . .
C38 C 0.47762(12) 0.66301(7) 0.53313(18) 0.0379(5) Uani 1 1 d . U . . .
H38 H 0.5119 0.6590 0.5121 0.045 Uiso 1 1 calc R U . . .
C45 C 0.74426(11) 0.72812(7) 0.43960(16) 0.0351(5) Uani 1 1 d . U . . .
C78 C 0.70165(11) 0.76346(7) 0.70388(17) 0.0352(5) Uani 1 1 d . U . . .
H78 H 0.6826 0.7869 0.7116 0.042 Uiso 1 1 calc R U . . .
C12 C 0.32583(12) 0.42815(7) 0.80147(16) 0.0362(5) Uani 1 1 d . U . . .
C47 C 0.65286(11) 0.70896(7) 0.47172(17) 0.0363(5) Uani 1 1 d . U . . .
H47 H 0.6270 0.6891 0.4808 0.044 Uiso 1 1 calc R U . . .
C114 C 0.45520(12) 0.91210(7) 0.56881(16) 0.0367(5) Uani 1 1 d . U . . .
C34 C 0.39308(11) 0.63676(7) 0.57576(17) 0.0364(5) Uani 1 1 d . U . . .
C74 C 0.78421(12) 0.73017(7) 0.67171(17) 0.0376(5) Uani 1 1 d . U . . .
C79 C 0.75548(11) 0.76436(7) 0.68344(17) 0.0371(5) Uani 1 1 d . U . . .
H79 H 0.7734 0.7884 0.6772 0.045 Uiso 1 1 calc R U . . .
C46 C 0.70565(12) 0.69944(7) 0.45383(17) 0.0382(5) Uani 1 1 d . U . . .
H46 H 0.7161 0.6731 0.4511 0.046 Uiso 1 1 calc R U . . .
C33 C 0.35620(12) 0.60330(7) 0.58328(17) 0.0387(5) Uani 1 1 d . U . . .
H33 H 0.3669 0.5788 0.5653 0.046 Uiso 1 1 calc R U . . .
C118 C 0.52737(12) 0.86962(7) 0.53106(17) 0.0374(5) Uani 1 1 d . U . . .
H118 H 0.5629 0.8664 0.5127 0.045 Uiso 1 1 calc R U . . .
C7 C 0.54011(13) 0.62293(7) 0.77784(19) 0.0414(6) Uani 1 1 d . U . . .
H7 H 0.5778 0.6221 0.7647 0.050 Uiso 1 1 calc R U . . .
C39 C 0.44319(12) 0.63191(7) 0.54470(18) 0.0391(5) Uani 1 1 d . U . . .
H39 H 0.4541 0.6068 0.5311 0.047 Uiso 1 1 calc R U . . .
C5 C 0.45557(12) 0.58994(7) 0.80470(17) 0.0372(5) Uani 1 1 d . U . . .
C14 C 0.41361(12) 0.45696(7) 0.77268(18) 0.0392(5) Uani 1 1 d . U . . .
H14 H 0.4463 0.4550 0.7472 0.047 Uiso 1 1 calc R U . . .
C8 C 0.42211(12) 0.55465(7) 0.81110(17) 0.0389(5) Uani 1 1 d . U . . .
H8 H 0.3812 0.5569 0.8107 0.047 Uiso 1 1 calc R U . . .
C44 C 0.72729(11) 0.76643(7) 0.44190(16) 0.0365(5) Uani 1 1 d . U . . .
H44 H 0.7526 0.7861 0.4303 0.044 Uiso 1 1 calc R U . . .
C76 C 0.70226(13) 0.69424(7) 0.70047(17) 0.0404(5) Uani 1 1 d . U . . .
H76 H 0.6839 0.6702 0.7057 0.048 Uiso 1 1 calc R U . . .
C36 C 0.41274(12) 0.70523(7) 0.58539(18) 0.0395(5) Uani 1 1 d . U . . .
H36 H 0.4022 0.7304 0.5998 0.047 Uiso 1 1 calc R U . . .
C83 C 0.54078(12) 0.83152(7) 0.78457(18) 0.0387(5) Uani 1 1 d . U . . .
H83 H 0.5798 0.8322 0.7761 0.046 Uiso 1 1 calc R U . . .
C18 C 0.21578(12) 0.41367(7) 0.76288(18) 0.0397(5) Uani 1 1 d . U . . .
C15 C 0.27888(12) 0.39599(7) 0.79032(18) 0.0394(5) Uani 1 1 d . U . . .
C4 C 0.42975(13) 0.62522(7) 0.81394(19) 0.0420(6) Uani 1 1 d . U . . .
H4 H 0.3916 0.6260 0.8255 0.050 Uiso 1 1 calc R U . . .
O4' O 0.29393(12) 0.78971(8) 0.6994(2) 0.0800(8) Uani 1 1 d . U . . .
C6 C 0.51133(12) 0.58893(7) 0.78727(19) 0.0408(5) Uani 1 1 d . U . . .
H6 H 0.5296 0.5649 0.7819 0.049 Uiso 1 1 calc R U . . .
C85 C 0.45584(11) 0.86484(7) 0.80991(17) 0.0370(5) Uani 1 1 d . U . . .
C30 C 0.27204(12) 0.57346(7) 0.60844(18) 0.0389(5) Uani 1 1 d . U . . .
C13 C 0.37317(12) 0.42673(7) 0.76392(17) 0.0382(5) Uani 1 1 d . U . . .
H13 H 0.3783 0.4045 0.7312 0.046 Uiso 1 1 calc R U . . .
C116 C 0.44380(12) 0.84322(7) 0.57403(18) 0.0403(5) Uani 1 1 d . U . . .
H116 H 0.4220 0.8216 0.5857 0.048 Uiso 1 1 calc R U . . .
C27 C 0.18449(12) 0.51538(8) 0.59658(19) 0.0408(5) Uani 1 1 d . U . . .
C87 C 0.45392(12) 0.79588(7) 0.79325(18) 0.0403(5) Uani 1 1 d . U . . .
H87 H 0.4334 0.7721 0.7916 0.048 Uiso 1 1 calc R U . . .
C3 C 0.45883(12) 0.65910(7) 0.80653(18) 0.0404(5) Uani 1 1 d . U . . .
H3 H 0.4412 0.6830 0.8144 0.049 Uiso 1 1 calc R U . . .
C113 C 0.43200(13) 0.95072(7) 0.57944(18) 0.0412(5) Uani 1 1 d . U . . .
H113 H 0.4554 0.9729 0.5768 0.049 Uiso 1 1 calc R U . . .
C84 C 0.51360(12) 0.86531(7) 0.79928(18) 0.0391(5) Uani 1 1 d . U . . .
H84 H 0.5344 0.8890 0.8022 0.047 Uiso 1 1 calc R U . . .
C88 C 0.42700(13) 0.90035(8) 0.82732(19) 0.0425(6) Uani 1 1 d . U . . .
H88 H 0.3863 0.8994 0.8288 0.051 Uiso 1 1 calc R U . . .
C92 C 0.37932(14) 1.03347(8) 0.91621(18) 0.0435(6) Uani 1 1 d . U . . .
C119 C 0.50729(12) 0.90644(7) 0.54275(18) 0.0403(5) Uani 1 1 d . U . . .
H119 H 0.5296 0.9281 0.5328 0.048 Uiso 1 1 calc R U . . .
C19 C 0.20227(12) 0.44244(7) 0.69759(18) 0.0387(5) Uani 1 1 d . U . . .
H19 H 0.2333 0.4514 0.6735 0.046 Uiso 1 1 calc R U . . .
C35 C 0.37882(12) 0.67409(7) 0.59749(19) 0.0408(6) Uani 1 1 d . U . . .
H35 H 0.3455 0.6780 0.6208 0.049 Uiso 1 1 calc R U . . .
C98 C 0.29346(14) 1.07935(7) 0.88185(19) 0.0422(5) Uani 1 1 d . U . . .
C10 C 0.36104(12) 0.49091(7) 0.86158(18) 0.0401(5) Uani 1 1 d . U . . .
H10 H 0.3571 0.5126 0.8966 0.048 Uiso 1 1 calc R U . . .
C11 C 0.32191(12) 0.46042(7) 0.85351(18) 0.0395(5) Uani 1 1 d . U . . .
H11 H 0.2916 0.4613 0.8839 0.047 Uiso 1 1 calc R U . . .
C115 C 0.42395(13) 0.87966(7) 0.58471(18) 0.0405(6) Uani 1 1 d . U . . .
H115 H 0.3885 0.8829 0.6032 0.049 Uiso 1 1 calc R U . . .
C103 C 0.29212(13) 1.08093(7) 0.79211(18) 0.0412(5) Uani 1 1 d . U . . .
H103 H 0.3284 1.0764 0.7765 0.049 Uiso 1 1 calc R U . . .
C102 C 0.24072(14) 1.08877(7) 0.72440(19) 0.0443(5) Uani 1 1 d . U . . .
C17 C 0.28192(13) 0.36742(7) 0.71620(19) 0.0410(6) Uani 1 1 d . U . . .
H17A H 0.2761 0.3813 0.6598 0.062 Uiso 1 1 calc R U . . .
H17B H 0.2504 0.3480 0.7099 0.062 Uiso 1 1 calc R U . . .
H17C H 0.3212 0.3548 0.7318 0.062 Uiso 1 1 calc R U . . .
C111 C 0.37117(14) 1.02613(8) 0.58415(18) 0.0447(6) Uani 1 1 d . U . . .
H111 H 0.4073 1.0292 0.5673 0.054 Uiso 1 1 calc R U . . .
C89 C 0.42575(13) 0.96539(8) 0.86243(19) 0.0416(5) Uani 1 1 d . U . . .
C48 C 0.80255(12) 0.71765(8) 0.42580(18) 0.0407(5) Uani 1 1 d . U . . .
H48 H 0.8250 0.7365 0.4048 0.049 Uiso 1 1 calc R U . . .
C110 C 0.35264(13) 0.98935(8) 0.60115(18) 0.0429(6) Uani 1 1 d . U . . .
O2' O 0.13490(15) 0.96100(11) 0.3615(2) 0.0961(8) Uani 1 1 d . U . . .
C75 C 0.75645(14) 0.69521(8) 0.67993(19) 0.0450(6) Uani 1 1 d . U . . .
H75 H 0.7752 0.6718 0.6713 0.054 Uiso 1 1 calc R U . . .
C86 C 0.42653(13) 0.82980(8) 0.8069(2) 0.0439(6) Uani 1 1 d . U . . .
H86 H 0.3872 0.8291 0.8142 0.053 Uiso 1 1 calc R U . . .
C32 C 0.20446(13) 0.53816(8) 0.6723(2) 0.0463(6) Uani 1 1 d . U . . .
H32 H 0.1886 0.5338 0.7215 0.056 Uiso 1 1 calc R U . . .
C99 C 0.24062(14) 1.08728(8) 0.9040(2) 0.0481(6) Uani 1 1 d . U . . .
H99 H 0.2401 1.0869 0.9647 0.058 Uiso 1 1 calc R U . . .
C20 C 0.14537(12) 0.45856(8) 0.66637(19) 0.0426(5) Uani 1 1 d . U . . .
C107 C 0.28409(14) 1.05508(8) 0.61588(18) 0.0456(6) Uani 1 1 d . U . . .
C49 C 0.87842(12) 0.67417(8) 0.4242(2) 0.0446(6) Uani 1 1 d . U . . .
C112 C 0.33705(14) 1.05822(8) 0.59168(18) 0.0459(6) Uani 1 1 d . U . . .
H112 H 0.3505 1.0830 0.5799 0.055 Uiso 1 1 calc R U . . .
O3' O 0.27178(13) 0.81140(10) 0.8447(2) 0.0877(8) Uani 1 1 d . U . . .
C29 C 0.25405(13) 0.55023(8) 0.5336(2) 0.0464(6) Uani 1 1 d . U . . .
H29 H 0.2714 0.5537 0.4856 0.056 Uiso 1 1 calc R U . . .
C24 C 0.13150(13) 0.48765(9) 0.5900(2) 0.0498(6) Uani 1 1 d . U . . .
C73 C 0.84173(13) 0.73057(8) 0.6499(2) 0.0478(6) Uani 1 1 d . U . . .
H73 H 0.8589 0.7068 0.6397 0.057 Uiso 1 1 calc R U . . .
C95 C 0.35269(15) 1.06918(8) 0.9490(2) 0.0499(6) Uani 1 1 d . U . . .
O1' O 0.09633(14) 0.89780(12) 0.2819(2) 0.1043(11) Uani 1 1 d . U . . .
C16 C 0.29198(15) 0.37380(9) 0.8783(2) 0.0511(7) Uani 1 1 d . U . . .
H16A H 0.3323 0.3627 0.8918 0.077 Uiso 1 1 calc R U . . .
H16B H 0.2625 0.3531 0.8732 0.077 Uiso 1 1 calc R U . . .
H16C H 0.2895 0.3914 0.9264 0.077 Uiso 1 1 calc R U . . .
C104 C 0.24472(15) 1.08939(8) 0.6276(2) 0.0509(6) Uani 1 1 d . U . . .
C28 C 0.21091(14) 0.52187(9) 0.5279(2) 0.0491(6) Uani 1 1 d . U . . .
H28 H 0.1992 0.5065 0.4757 0.059 Uiso 1 1 calc R U . . .
C108 C 0.26627(16) 1.01826(8) 0.6341(2) 0.0543(7) Uani 1 1 d . U . . .
H108 H 0.2305 1.0152 0.6520 0.065 Uiso 1 1 calc R U . . .
C50 C 0.89455(13) 0.68659(10) 0.3500(2) 0.0533(7) Uani 1 1 d . U . . .
H50 H 0.8677 0.7022 0.3071 0.064 Uiso 1 1 calc R U . . .
C31 C 0.24664(14) 0.56690(8) 0.6784(2) 0.0476(6) Uani 1 1 d . U . . .
H31 H 0.2584 0.5823 0.7307 0.057 Uiso 1 1 calc R U . . .
C100 C 0.18870(15) 1.09575(8) 0.8379(2) 0.0533(6) Uani 1 1 d . U . . .
H100 H 0.1528 1.1012 0.8539 0.064 Uiso 1 1 calc R U . . .
C109 C 0.29975(15) 0.98616(8) 0.6264(2) 0.0527(7) Uani 1 1 d . U . . .
H109 H 0.2864 0.9614 0.6385 0.063 Uiso 1 1 calc R U . . .
C54 C 0.91744(13) 0.64985(9) 0.4846(2) 0.0541(7) Uani 1 1 d . U . . .
H54 H 0.9059 0.6397 0.5341 0.065 Uiso 1 1 calc R U . . .
C23 C 0.17010(14) 0.40064(9) 0.7970(2) 0.0536(7) Uani 1 1 d . U . . .
H23 H 0.1778 0.3810 0.8411 0.064 Uiso 1 1 calc R U . . .
C101 C 0.18815(15) 1.09639(8) 0.7485(2) 0.0515(6) Uani 1 1 d . U . . .
H101 H 0.1521 1.1020 0.7039 0.062 Uiso 1 1 calc R U . . .
C53 C 0.97229(13) 0.64051(10) 0.4730(3) 0.0582(7) Uani 1 1 d . U . . .
H53 H 0.9988 0.6247 0.5160 0.070 Uiso 1 1 calc R U . . .
C105 C 0.27248(17) 1.12847(8) 0.6135(2) 0.0560(7) Uani 1 1 d . U . . .
H10A H 0.2763 1.1298 0.5525 0.084 Uiso 1 1 calc R U . . .
H10B H 0.3122 1.1310 0.6559 0.084 Uiso 1 1 calc R U . . .
H10C H 0.2466 1.1494 0.6230 0.084 Uiso 1 1 calc R U . . .
C94 C 0.45943(16) 0.99822(9) 0.8807(3) 0.0639(9) Uani 1 1 d . U . . .
H94 H 0.4992 0.9981 0.8749 0.077 Uiso 1 1 calc R U . . .
C52 C 0.99016(13) 0.65356(10) 0.3995(3) 0.0578(7) Uani 1 1 d . U . . .
C21 C 0.10047(15) 0.44499(9) 0.7020(3) 0.0586(8) Uani 1 1 d . U . . .
H21 H 0.0611 0.4554 0.6822 0.070 Uiso 1 1 calc R U . . .
C91 C 0.34459(16) 1.00059(9) 0.8936(3) 0.0618(9) Uani 1 1 d . U . . .
H91 H 0.3041 1.0012 0.8961 0.074 Uiso 1 1 calc R U . . .
C58 C 1.09780(14) 0.66432(10) 0.4718(3) 0.0603(7) Uani 1 1 d . U . . .
C93 C 0.43665(16) 1.03171(10) 0.9075(3) 0.0671(10) Uani 1 1 d . U . . .
H93 H 0.4613 1.0540 0.9200 0.081 Uiso 1 1 calc R U . . .
C96 C 0.39498(17) 1.10425(9) 0.9590(3) 0.0627(8) Uani 1 1 d . U . . .
H96A H 0.4334 1.0982 1.0021 0.094 Uiso 1 1 calc R U . . .
H96B H 0.3766 1.1265 0.9800 0.094 Uiso 1 1 calc R U . . .
H96C H 0.4017 1.1103 0.9011 0.094 Uiso 1 1 calc R U . . .
C51 C 0.94979(14) 0.67639(11) 0.3375(3) 0.0623(8) Uani 1 1 d . U . . .
H51 H 0.9601 0.6851 0.2859 0.075 Uiso 1 1 calc R U . . .
C55 C 1.05416(14) 0.64471(11) 0.3933(3) 0.0677(8) Uani 1 1 d . U . . .
C90 C 0.36705(16) 0.96690(9) 0.8676(3) 0.0668(10) Uani 1 1 d . U . . .
H90 H 0.3421 0.9448 0.8533 0.080 Uiso 1 1 calc R U . . .
C63 C 1.14995(14) 0.64709(11) 0.5243(3) 0.0641(8) Uani 1 1 d . U . . .
H63 H 1.1590 0.6214 0.5118 0.077 Uiso 1 1 calc R U . . .
C22 C 0.11293(16) 0.41641(10) 0.7664(3) 0.0655(9) Uani 1 1 d . U . . .
H22 H 0.0818 0.4074 0.7901 0.079 Uiso 1 1 calc R U . . .
C25 C 0.07697(15) 0.51320(11) 0.5912(3) 0.0675(9) Uani 1 1 d . U . . .
H25A H 0.0846 0.5262 0.6490 0.101 Uiso 1 1 calc R U . . .
H25B H 0.0411 0.4971 0.5818 0.101 Uiso 1 1 calc R U . . .
H25C H 0.0707 0.5325 0.5436 0.101 Uiso 1 1 calc R U . . .
C106 C 0.18325(17) 1.08538(11) 0.5597(2) 0.0685(9) Uani 1 1 d . U . . .
H10D H 0.1587 1.1079 0.5634 0.103 Uiso 1 1 calc R U . . .
H10E H 0.1633 1.0621 0.5728 0.103 Uiso 1 1 calc R U . . .
H10F H 0.1884 1.0835 0.4996 0.103 Uiso 1 1 calc R U . . .
C26 C 0.11605(18) 0.46459(11) 0.5031(2) 0.0699(10) Uani 1 1 d . U . . .
H26A H 0.1041 0.4823 0.4523 0.105 Uiso 1 1 calc R U . . .
H26B H 0.0829 0.4469 0.5021 0.105 Uiso 1 1 calc R U . . .
H26C H 0.1512 0.4498 0.4991 0.105 Uiso 1 1 calc R U . . .
C15' C 0.27238(16) 0.82630(12) 0.6991(3) 0.0686(10) Uani 1 1 d . U . . .
C97 C 0.3454(2) 1.05984(12) 1.0415(2) 0.0729(10) Uani 1 1 d . U . . .
H97A H 0.3150 1.0397 1.0362 0.109 Uiso 1 1 calc R U . . .
H97B H 0.3328 1.0830 1.0673 0.109 Uiso 1 1 calc R U . . .
H97C H 0.3838 1.0508 1.0803 0.109 Uiso 1 1 calc R U . . .
C62 C 1.18826(17) 0.66619(15) 0.5933(3) 0.0823(11) Uani 1 1 d . U . . .
H62 H 1.2241 0.6540 0.6264 0.099 Uiso 1 1 calc R U . . .
C19' C 0.23306(17) 0.87414(13) 0.7819(3) 0.0744(11) Uani 1 1 d . U . . .
H19' H 0.2244 0.8823 0.8352 0.089 Uiso 1 1 calc R U . . .
C4' C 0.1770(2) 0.93210(14) 0.3716(3) 0.0773(11) Uani 1 1 d . U . . .
C3' C 0.15519(19) 0.89695(16) 0.3284(3) 0.0810(12) Uani 1 1 d . U . . .
C6' C 0.2750(2) 0.90463(15) 0.4232(3) 0.0813(12) Uani 1 1 d . U . . .
H6' H 0.3161 0.9079 0.4546 0.098 Uiso 1 1 calc R U . . .
C59 C 1.08599(16) 0.70159(11) 0.4933(4) 0.0859(11) Uani 1 1 d . U . . .
H59 H 1.0511 0.7141 0.4580 0.103 Uiso 1 1 calc R U . . .
C14' C 0.25855(16) 0.83801(12) 0.7786(3) 0.0702(10) Uani 1 1 d . U . . .
C7' C 0.25581(19) 0.86998(15) 0.3849(3) 0.0776(12) Uani 1 1 d . U . . .
C8' C 0.1944(2) 0.86624(15) 0.3354(3) 0.0800(12) Uani 1 1 d . U . . .
H8' H 0.1803 0.8425 0.3070 0.096 Uiso 1 1 calc R U . . .
C5' C 0.2361(2) 0.93491(15) 0.4173(3) 0.0806(12) Uani 1 1 d . U . . .
H5' H 0.2507 0.9585 0.4458 0.097 Uiso 1 1 calc R U . . .
C18' C 0.2204(2) 0.89781(12) 0.7098(4) 0.0825(12) Uani 1 1 d . U . . .
C57 C 1.06276(18) 0.60082(12) 0.3935(4) 0.0863(12) Uani 1 1 d . U . . .
H57A H 1.0589 0.5901 0.4498 0.130 Uiso 1 1 calc R U . . .
H57B H 1.1027 0.5949 0.3870 0.130 Uiso 1 1 calc R U . . .
H57C H 1.0322 0.5894 0.3437 0.130 Uiso 1 1 calc R U . . .
C16' C 0.2622(2) 0.85036(12) 0.6325(4) 0.0945(15) Uani 1 1 d . U . . .
H16' H 0.2756 0.8438 0.5820 0.113 Uiso 1 1 calc R U . . .
C56 C 1.06416(18) 0.66043(17) 0.3060(4) 0.0968(14) Uani 1 1 d . U . . .
H56A H 1.0337 0.6498 0.2550 0.145 Uiso 1 1 calc R U . . .
H56B H 1.1041 0.6530 0.3022 0.145 Uiso 1 1 calc R U . . .
H56C H 1.0610 0.6886 0.3054 0.145 Uiso 1 1 calc R U . . .
C9' C 0.2985(2) 0.83811(17) 0.3933(3) 0.0854(13) Uani 1 1 d . U . . .
H9' H 0.3391 0.8445 0.4221 0.103 Uiso 1 1 calc R U . . .
C61 C 1.17568(19) 0.70244(16) 0.6152(4) 0.1043(13) Uani 1 1 d . U . . .
H61 H 1.2020 0.7152 0.6645 0.125 Uiso 1 1 calc R U . . .
C17' C 0.2323(2) 0.88550(13) 0.6322(4) 0.0906(14) Uani 1 1 d . U . . .
H17' H 0.2204 0.9006 0.5794 0.109 Uiso 1 1 calc R U . . .
C20' C 0.1893(2) 0.93517(13) 0.7094(4) 0.0914(14) Uani 1 1 d . U . . .
H20' H 0.1733 0.9468 0.6527 0.110 Uiso 1 1 calc R U . . .
C21' C 0.1816(2) 0.95365(14) 0.7767(3) 0.0915(13) Uani 1 1 d . U . . .
H21' H 0.1961 0.9421 0.8338 0.110 Uiso 1 1 calc R U . . .
C12' C 0.3046(2) 0.77650(14) 0.6186(4) 0.0946(15) Uani 1 1 d . U . . .
H12A H 0.2669 0.7770 0.5708 0.142 Uiso 1 1 calc R U . . .
H12B H 0.3201 0.7501 0.6267 0.142 Uiso 1 1 calc R U . . .
H12C H 0.3340 0.7933 0.6026 0.142 Uiso 1 1 calc R U . . .
C13' C 0.2497(2) 0.81857(17) 0.9200(3) 0.0944(14) Uani 1 1 d . U . . .
H13A H 0.2059 0.8207 0.9005 0.142 Uiso 1 1 calc R U . . .
H13B H 0.2669 0.8426 0.9488 0.142 Uiso 1 1 calc R U . . .
H13C H 0.2611 0.7973 0.9625 0.142 Uiso 1 1 calc R U . . .
C10' C 0.2898(3) 0.80369(19) 0.3683(4) 0.1136(19) Uani 1 1 d . U . . .
H10' H 0.2497 0.7965 0.3391 0.136 Uiso 1 1 calc R U . . .
C60 C 1.12319(18) 0.72128(14) 0.5642(4) 0.1028(12) Uani 1 1 d D U . . .
C2' C 0.1553(2) 0.99723(16) 0.4045(3) 0.0961(8) Uani 1 1 d . U . . .
H2'A H 0.1848 1.0087 0.3776 0.144 Uiso 1 1 calc R U . . .
H2'B H 0.1739 0.9929 0.4682 0.144 Uiso 1 1 calc R U . . .
H2'C H 0.1211 1.0147 0.3969 0.144 Uiso 1 1 calc R U . . .
C11' C 0.3366(3) 0.77310(18) 0.3805(4) 0.1188(19) Uani 1 1 d . U . . .
H11A H 0.3387 0.7640 0.3220 0.178 Uiso 1 1 calc R U . . .
H11B H 0.3262 0.7516 0.4141 0.178 Uiso 1 1 calc R U . . .
H11C H 0.3756 0.7837 0.4133 0.178 Uiso 1 1 calc R U . . .
C1' C 0.0737(2) 0.8632(2) 0.2332(5) 0.134(2) Uani 1 1 d . U . . .
H1'A H 0.0922 0.8599 0.1843 0.201 Uiso 1 1 calc R U . . .
H1'B H 0.0301 0.8652 0.2090 0.201 Uiso 1 1 calc R U . . .
H1'C H 0.0834 0.8410 0.2734 0.201 Uiso 1 1 calc R U . . .
C22' C 0.1511(4) 0.99216(14) 0.7718(5) 0.127(2) Uani 1 1 d . U . . .
H22A H 0.1323 0.9988 0.7093 0.191 Uiso 1 1 calc R U . . .
H22B H 0.1809 1.0118 0.7989 0.191 Uiso 1 1 calc R U . . .
H22C H 0.1204 0.9910 0.8042 0.191 Uiso 1 1 calc R U . . .
C69 C 0.9668(3) 0.72433(15) 0.6715(7) 0.108(4) Uani 0.469(5) 1 d DG U P A 1
H69 H 0.9521 0.7024 0.6953 0.129 Uiso 0.469(5) 1 calc R U P A 1
C68 C 1.0245(2) 0.72418(14) 0.6614(7) 0.120(4) Uani 0.469(5) 1 d DG U P A 1
H68 H 1.0493 0.7022 0.6783 0.144 Uiso 0.469(5) 1 calc R U P A 1
C67 C 1.04593(16) 0.75624(13) 0.6265(5) 0.0610(18) Uani 0.469(5) 1 d DG U P A 1
C72 C 1.00962(17) 0.78845(11) 0.6016(4) 0.0435(14) Uani 0.469(5) 1 d DG U P A 1
H72 H 1.0243 0.8104 0.5778 0.052 Uiso 0.469(5) 1 calc R U P A 1
C71 C 0.95188(15) 0.78860(11) 0.6117(4) 0.0402(13) Uani 0.469(5) 1 d DG U P A 1
H71 H 0.9271 0.8106 0.5948 0.048 Uiso 0.469(5) 1 calc R U P A 1
C70 C 0.93045(18) 0.75654(15) 0.6466(5) 0.0526(19) Uani 0.469(5) 1 d DG U P A 1
C64 C 1.1124(3) 0.7562(2) 0.6232(8) 0.0786(17) Uani 0.469(5) 1 d D U P A 1
C66 C 1.1503(3) 0.7643(3) 0.7193(8) 0.087(2) Uani 0.469(5) 1 d D U P A 1
H66A H 1.1422 0.7445 0.7592 0.130 Uiso 0.469(5) 1 calc R U P A 1
H66B H 1.1397 0.7897 0.7382 0.130 Uiso 0.469(5) 1 calc R U P A 1
H66C H 1.1929 0.7640 0.7216 0.130 Uiso 0.469(5) 1 calc R U P A 1
C65 C 1.1254(4) 0.7880(3) 0.5658(9) 0.087(2) Uani 0.469(5) 1 d D U P A 1
H65A H 1.1660 0.7848 0.5594 0.131 Uiso 0.469(5) 1 calc R U P A 1
H65B H 1.1223 0.8129 0.5937 0.131 Uiso 0.469(5) 1 calc R U P A 1
H65C H 1.0963 0.7869 0.5069 0.131 Uiso 0.469(5) 1 calc R U P A 1
C68A C 1.0234(4) 0.7387(3) 0.6289(7) 0.087(3) Uani 0.531(5) 1 d D U P A 2
H68A H 1.0537 0.7206 0.6559 0.105 Uiso 0.531(5) 1 calc R U P A 2
C67A C 1.0349(3) 0.7657(2) 0.5712(5) 0.0622(14) Uani 0.531(5) 1 d D U P A 2
C72A C 0.9881(3) 0.7903(2) 0.5289(6) 0.0725(18) Uani 0.531(5) 1 d D U P A 2
H72A H 0.9935 0.8079 0.4852 0.087 Uiso 0.531(5) 1 calc R U P A 2
C71A C 0.9334(3) 0.7893(2) 0.5503(6) 0.0666(17) Uani 0.531(5) 1 d D U P A 2
H71A H 0.9027 0.8071 0.5227 0.080 Uiso 0.531(5) 1 calc R U P A 2
C69A C 0.9682(3) 0.7373(3) 0.6486(7) 0.082(2) Uani 0.531(5) 1 d D U P A 2
H69A H 0.9618 0.7182 0.6886 0.099 Uiso 0.531(5) 1 calc R U P A 2
C70A C 0.9233(3) 0.76266(19) 0.6116(5) 0.0491(13) Uani 0.531(5) 1 d D U P A 2
C2A C 1.0982(4) 0.7662(2) 0.5576(8) 0.0864(16) Uani 0.531(5) 1 d D U P A 2
C65A C 1.0999(4) 0.7889(2) 0.4767(7) 0.092(2) Uani 0.531(5) 1 d D U P A 2
H65D H 1.1396 0.7864 0.4665 0.139 Uiso 0.531(5) 1 calc R U P A 2
H65E H 1.0917 0.8160 0.4858 0.139 Uiso 0.531(5) 1 calc R U P A 2
H65F H 1.0694 0.7790 0.4247 0.139 Uiso 0.531(5) 1 calc R U P A 2
C66A C 1.1384(4) 0.7881(3) 0.6399(9) 0.104(3) Uani 0.531(5) 1 d D U P A 2
H66D H 1.1429 0.7725 0.6937 0.156 Uiso 0.531(5) 1 calc R U P A 2
H66E H 1.1196 0.8127 0.6469 0.156 Uiso 0.531(5) 1 calc R U P A 2
H66F H 1.1780 0.7928 0.6308 0.156 Uiso 0.531(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C40 1.333(3) . ?
N1 C41 1.342(3) . ?
N3 C41 1.341(3) . ?
N3 C120 1.338(3) . ?
N10 C81 1.342(3) . ?
N10 C1 1.337(3) . ?
N12 C80 1.344(3) . ?
N12 C1 1.341(3) . ?
N2 C40 1.336(3) . ?
N2 C120 1.349(3) . ?
N11 C81 1.336(3) . ?
N11 C80 1.343(3) . ?
N7 C9 1.417(3) . ?
N7 C8 1.262(3) . ?
N8 C88 1.258(3) . ?
N8 C89 1.417(3) . ?
N5 C48 1.269(4) . ?
N5 C49 1.417(3) . ?
N6 C33 1.274(3) . ?
N6 C30 1.421(3) . ?
N4 C113 1.267(4) . ?
N4 C110 1.412(3) . ?
C40 C37 1.493(3) . ?
C42 C41 1.476(3) . ?
C42 C43 1.401(3) . ?
C42 C47 1.398(3) . ?
C120 C117 1.478(3) . ?
C82 C81 1.478(3) . ?
C82 C83 1.396(3) . ?
C82 C87 1.385(4) . ?
C77 C80 1.472(4) . ?
C77 C78 1.400(3) . ?
C77 C76 1.393(3) . ?
C37 C38 1.393(3) . ?
C37 C36 1.391(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(4) . ?
C1 C2 1.477(3) . ?
C117 C118 1.392(3) . ?
C117 C116 1.400(4) . ?
C2 C7 1.394(4) . ?
C2 C3 1.395(4) . ?
C9 C14 1.384(4) . ?
C9 C10 1.395(4) . ?
N9 C73 1.259(4) . ?
N9 C70 1.417(4) . ?
N9 C70A 1.474(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(4) . ?
C45 C46 1.397(4) . ?
C45 C44 1.391(4) . ?
C45 C48 1.471(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.370(4) . ?
C12 C15 1.536(3) . ?
C12 C13 1.379(4) . ?
C12 C11 1.402(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.368(4) . ?
C114 C113 1.472(4) . ?
C114 C119 1.390(4) . ?
C114 C115 1.398(4) . ?
C34 C33 1.466(4) . ?
C34 C39 1.386(4) . ?
C34 C35 1.403(4) . ?
C74 C79 1.398(3) . ?
C74 C75 1.397(4) . ?
C74 C73 1.464(4) . ?
C79 H79 0.9500 . ?
C46 H46 0.9500 . ?
C33 H33 0.9500 . ?
C118 H118 0.9500 . ?
C118 C119 1.390(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(4) . ?
C39 H39 0.9500 . ?
C5 C8 1.469(3) . ?
C5 C4 1.389(4) . ?
C5 C6 1.392(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.389(4) . ?
C8 H8 0.9500 . ?
C44 H44 0.9500 . ?
C76 H76 0.9500 . ?
C76 C75 1.379(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.381(4) . ?
C18 C15 1.535(4) . ?
C18 C19 1.400(4) . ?
C18 C23 1.385(4) . ?
C15 C17 1.540(4) . ?
C15 C16 1.530(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.377(4) . ?
O4' C15' 1.365(5) . ?
O4' C12' 1.424(5) . ?
C6 H6 0.9500 . ?
C85 C84 1.394(4) . ?
C85 C88 1.464(4) . ?
C85 C86 1.389(4) . ?
C30 C29 1.385(4) . ?
C30 C31 1.393(4) . ?
C13 H13 0.9500 . ?
C116 H116 0.9500 . ?
C116 C115 1.372(4) . ?
C27 C32 1.391(4) . ?
C27 C24 1.542(4) . ?
C27 C28 1.390(4) . ?
C87 H87 0.9500 . ?
C87 C86 1.382(4) . ?
C3 H3 0.9500 . ?
C113 H113 0.9500 . ?
C84 H84 0.9500 . ?
C88 H88 0.9500 . ?
C92 C95 1.535(4) . ?
C92 C91 1.386(4) . ?
C92 C93 1.374(4) . ?
C119 H119 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.392(4) . ?
C35 H35 0.9500 . ?
C98 C103 1.392(4) . ?
C98 C99 1.389(4) . ?
C98 C95 1.523(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9500 . ?
C115 H115 0.9500 . ?
C103 H103 0.9500 . ?
C103 C102 1.385(4) . ?
C102 C104 1.537(4) . ?
C102 C101 1.395(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C111 H111 0.9500 . ?
C111 C110 1.397(4) . ?
C111 C112 1.390(4) . ?
C89 C94 1.368(4) . ?
C89 C90 1.386(4) . ?
C48 H48 0.9500 . ?
C110 C109 1.391(4) . ?
O2' C4' 1.379(6) . ?
O2' C2' 1.443(6) . ?
C75 H75 0.9500 . ?
C86 H86 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.383(4) . ?
C99 H99 0.9500 . ?
C99 C100 1.385(5) . ?
C20 C24 1.527(4) . ?
C20 C21 1.390(4) . ?
C107 C112 1.384(4) . ?
C107 C104 1.542(4) . ?
C107 C108 1.397(4) . ?
C49 C50 1.379(4) . ?
C49 C54 1.397(4) . ?
C112 H112 0.9500 . ?
O3' C14' 1.356(5) . ?
O3' C13' 1.425(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.389(4) . ?
C24 C25 1.549(5) . ?
C24 C26 1.530(5) . ?
C73 H73 0.9500 . ?
C95 C96 1.545(5) . ?
C95 C97 1.532(4) . ?
O1' C3' 1.358(5) . ?
O1' C1' 1.441(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C104 C105 1.544(4) . ?
C104 C106 1.531(5) . ?
C28 H28 0.9500 . ?
C108 H108 0.9500 . ?
C108 C109 1.383(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.393(4) . ?
C31 H31 0.9500 . ?
C100 H100 0.9500 . ?
C100 C101 1.392(4) . ?
C109 H109 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.372(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.392(5) . ?
C101 H101 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.396(5) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C94 H94 0.9500 . ?
C94 C93 1.388(4) . ?
C52 C51 1.394(5) . ?
C52 C55 1.544(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(5) . ?
C91 H91 0.9500 . ?
C91 C90 1.386(4) . ?
C58 C55 1.518(5) . ?
C58 C63 1.396(5) . ?
C58 C59 1.383(5) . ?
C93 H93 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C51 H51 0.9500 . ?
C55 C57 1.538(6) . ?
C55 C56 1.542(6) . ?
C90 H90 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.365(6) . ?
C22 H22 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C15' C14' 1.423(6) . ?
C15' C16' 1.303(7) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C61 1.357(7) . ?
C19' H19' 0.9500 . ?
C19' C14' 1.394(6) . ?
C19' C18' 1.358(6) . ?
C4' C3' 1.420(7) . ?
C4' C5' 1.362(6) . ?
C3' C8' 1.387(7) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.363(7) . ?
C6' C5' 1.372(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.383(7) . ?
C7' C8' 1.427(6) . ?
C7' C9' 1.467(7) . ?
C8' H8' 0.9500 . ?
C5' H5' 0.9500 . ?
C18' C17' 1.382(7) . ?
C18' C20' 1.483(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C16' H16' 0.9500 . ?
C16' C17' 1.403(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C9' H9' 0.9500 . ?
C9' C10' 1.257(7) . ?
C61 H61 0.9500 . ?
C61 C60 1.418(8) . ?
C17' H17' 0.9500 . ?
C20' H20' 0.9500 . ?
C20' C21' 1.285(6) . ?
C21' H21' 0.9500 . ?
C21' C22' 1.505(7) . ?
C12' H12A 0.9800 . ?
C12' H12B 0.9800 . ?
C12' H12C 0.9800 . ?
C13' H13A 0.9800 . ?
C13' H13B 0.9800 . ?
C13' H13C 0.9800 . ?
C10' H10' 0.9500 . ?
C10' C11' 1.494(8) . ?
C60 C64 1.584(9) . ?
C60 C2A 1.657(9) . ?
C2' H2'A 0.9800 . ?
C2' H2'B 0.9800 . ?
C2' H2'C 0.9800 . ?
C11' H11A 0.9800 . ?
C11' H11B 0.9800 . ?
C11' H11C 0.9800 . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C22' H22A 0.9800 . ?
C22' H22B 0.9800 . ?
C22' H22C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C69 C70 1.3900 . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
C67 C72 1.3900 . ?
C67 C64 1.556(7) . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C70 1.3900 . ?
C64 C66 1.540(14) . ?
C64 C65 1.502(14) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C68A H68A 0.9500 . ?
C68A C67A 1.375(9) . ?
C68A C69A 1.395(9) . ?
C67A C72A 1.397(9) . ?
C67A C2A 1.541(8) . ?
C72A H72A 0.9500 . ?
C72A C71A 1.397(8) . ?
C71A H71A 0.9500 . ?
C71A C70A 1.397(9) . ?
C69A H69A 0.9500 . ?
C69A C70A 1.367(9) . ?
C2A C65A 1.497(13) . ?
C2A C66A 1.561(13) . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?

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
C40 N1 C41 115.5(2) . . ?
C120 N3 C41 114.9(2) . . ?
C1 N10 C81 115.3(2) . . ?
C1 N12 C80 115.2(2) . . ?
C40 N2 C120 115.2(2) . . ?
C81 N11 C80 115.1(2) . . ?
C8 N7 C9 117.0(2) . . ?
C88 N8 C89 120.8(2) . . ?
C48 N5 C49 119.7(2) . . ?
C33 N6 C30 120.1(2) . . ?
C113 N4 C110 124.8(2) . . ?
N1 C40 N2 124.7(2) . . ?
N1 C40 C37 116.8(2) . . ?
N2 C40 C37 118.4(2) . . ?
C43 C42 C41 122.4(2) . . ?
C47 C42 C41 118.7(2) . . ?
C47 C42 C43 118.8(2) . . ?
N1 C41 C42 115.9(2) . . ?
N3 C41 N1 124.9(2) . . ?
N3 C41 C42 119.2(2) . . ?
N3 C120 N2 124.8(2) . . ?
N3 C120 C117 118.5(2) . . ?
N2 C120 C117 116.7(2) . . ?
C83 C82 C81 120.5(2) . . ?
C87 C82 C81 120.3(2) . . ?
C87 C82 C83 119.3(2) . . ?
C78 C77 C80 120.1(2) . . ?
C76 C77 C80 120.9(2) . . ?
C76 C77 C78 119.0(2) . . ?
N10 C81 C82 116.7(2) . . ?
N11 C81 N10 125.0(2) . . ?
N11 C81 C82 118.4(2) . . ?
C38 C37 C40 119.8(2) . . ?
C36 C37 C40 121.3(2) . . ?
C36 C37 C38 118.9(2) . . ?
N12 C80 C77 117.9(2) . . ?
N11 C80 N12 124.6(2) . . ?
N11 C80 C77 117.4(2) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(2) . . ?
C44 C43 H43 120.2 . . ?
N10 C1 N12 124.7(2) . . ?
N10 C1 C2 116.8(2) . . ?
N12 C1 C2 118.5(2) . . ?
C118 C117 C120 122.2(2) . . ?
C118 C117 C116 118.4(2) . . ?
C116 C117 C120 119.4(2) . . ?
C7 C2 C1 121.3(2) . . ?
C7 C2 C3 119.3(2) . . ?
C3 C2 C1 119.3(2) . . ?
C14 C9 N7 117.8(2) . . ?
C14 C9 C10 118.8(2) . . ?
C10 C9 N7 123.4(2) . . ?
C73 N9 C70 115.0(3) . . ?
C73 N9 C70A 123.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C46 C45 C48 120.1(2) . . ?
C44 C45 C46 118.7(2) . . ?
C44 C45 C48 121.2(2) . . ?
C77 C78 H78 119.6 . . ?
C79 C78 C77 120.8(2) . . ?
C79 C78 H78 119.6 . . ?
C13 C12 C15 123.2(2) . . ?
C13 C12 C11 117.4(2) . . ?
C11 C12 C15 119.4(2) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 C42 121.0(2) . . ?
C46 C47 H47 119.5 . . ?
C119 C114 C113 122.4(2) . . ?
C119 C114 C115 118.2(2) . . ?
C115 C114 C113 119.5(2) . . ?
C39 C34 C33 119.6(2) . . ?
C39 C34 C35 118.2(2) . . ?
C35 C34 C33 122.2(2) . . ?
C79 C74 C73 121.3(2) . . ?
C75 C74 C79 118.6(2) . . ?
C75 C74 C73 120.1(2) . . ?
C78 C79 C74 120.5(2) . . ?
C78 C79 H79 119.7 . . ?
C74 C79 H79 119.7 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(2) . . ?
C47 C46 H46 119.7 . . ?
N6 C33 C34 122.6(2) . . ?
N6 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C117 C118 H118 119.9 . . ?
C119 C118 C117 120.3(2) . . ?
C119 C118 H118 119.9 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C38 C39 C34 121.3(2) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
C4 C5 C8 118.6(2) . . ?
C4 C5 C6 119.5(2) . . ?
C6 C5 C8 121.9(2) . . ?
C9 C14 H14 119.9 . . ?
C9 C14 C13 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
N7 C8 C5 123.3(2) . . ?
N7 C8 H8 118.3 . . ?
C5 C8 H8 118.3 . . ?
C43 C44 C45 121.2(2) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C77 C76 H76 119.9 . . ?
C75 C76 C77 120.1(2) . . ?
C75 C76 H76 119.9 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.3(2) . . ?
C84 C83 H83 119.9 . . ?
C19 C18 C15 119.6(2) . . ?
C23 C18 C15 122.2(3) . . ?
C23 C18 C19 118.1(3) . . ?
C12 C15 C17 112.1(2) . . ?
C18 C15 C12 109.4(2) . . ?
C18 C15 C17 106.5(2) . . ?
C16 C15 C12 107.7(2) . . ?
C16 C15 C18 113.0(2) . . ?
C16 C15 C17 108.0(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C15' O4' C12' 116.7(4) . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C84 C85 C88 121.0(2) . . ?
C86 C85 C84 118.9(2) . . ?
C86 C85 C88 120.1(2) . . ?
C29 C30 N6 122.8(2) . . ?
C29 C30 C31 118.0(2) . . ?
C31 C30 N6 118.9(2) . . ?
C12 C13 C14 121.7(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.1 . . ?
C117 C116 H116 119.5 . . ?
C115 C116 C117 120.9(2) . . ?
C115 C116 H116 119.5 . . ?
C32 C27 C24 119.1(3) . . ?
C28 C27 C32 116.6(2) . . ?
C28 C27 C24 124.1(3) . . ?
C82 C87 H87 119.9 . . ?
C86 C87 C82 120.3(2) . . ?
C86 C87 H87 119.8 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
N4 C113 C114 119.3(2) . . ?
N4 C113 H113 120.4 . . ?
C114 C113 H113 120.4 . . ?
C83 C84 C85 120.4(2) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 H84 119.8 . . ?
N8 C88 C85 122.5(2) . . ?
N8 C88 H88 118.8 . . ?
C85 C88 H88 118.8 . . ?
C91 C92 C95 119.5(3) . . ?
C93 C92 C95 123.9(3) . . ?
C93 C92 C91 116.6(3) . . ?
C114 C119 H119 119.4 . . ?
C118 C119 C114 121.2(2) . . ?
C118 C119 H119 119.4 . . ?
C18 C19 H19 118.5 . . ?
C20 C19 C18 122.9(2) . . ?
C20 C19 H19 118.5 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.7(2) . . ?
C36 C35 H35 119.6 . . ?
C103 C98 C95 117.9(2) . . ?
C99 C98 C103 117.7(3) . . ?
C99 C98 C95 124.4(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.5(2) . . ?
C10 C11 H11 119.3 . . ?
C114 C115 H115 119.5 . . ?
C116 C115 C114 121.0(2) . . ?
C116 C115 H115 119.5 . . ?
C98 C103 H103 118.3 . . ?
C102 C103 C98 123.5(3) . . ?
C102 C103 H103 118.3 . . ?
C103 C102 C104 118.7(3) . . ?
C103 C102 C101 117.7(3) . . ?
C101 C102 C104 123.6(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C110 C111 H111 119.8 . . ?
C112 C111 H111 119.8 . . ?
C112 C111 C110 120.4(3) . . ?
C94 C89 N8 117.1(3) . . ?
C94 C89 C90 118.0(3) . . ?
C90 C89 N8 124.9(3) . . ?
N5 C48 C45 121.0(2) . . ?
N5 C48 H48 119.5 . . ?
C45 C48 H48 119.5 . . ?
C111 C110 N4 127.1(3) . . ?
C109 C110 N4 115.0(2) . . ?
C109 C110 C111 117.9(3) . . ?
C4' O2' C2' 116.7(4) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 121.0(2) . . ?
C76 C75 H75 119.5 . . ?
C85 C86 H86 119.6 . . ?
C87 C86 C85 120.8(2) . . ?
C87 C86 H86 119.6 . . ?
C27 C32 H32 118.9 . . ?
C31 C32 C27 122.3(3) . . ?
C31 C32 H32 118.9 . . ?
C98 C99 H99 119.9 . . ?
C100 C99 C98 120.2(3) . . ?
C100 C99 H99 119.9 . . ?
C19 C20 C24 121.0(2) . . ?
C21 C20 C19 117.7(3) . . ?
C21 C20 C24 121.1(3) . . ?
C112 C107 C104 124.7(3) . . ?
C112 C107 C108 117.5(3) . . ?
C108 C107 C104 117.8(3) . . ?
C50 C49 N5 123.5(3) . . ?
C50 C49 C54 118.7(3) . . ?
C54 C49 N5 117.8(3) . . ?
C111 C112 H112 119.1 . . ?
C107 C112 C111 121.8(3) . . ?
C107 C112 H112 119.1 . . ?
C14' O3' C13' 116.7(4) . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
C27 C24 C25 106.2(2) . . ?
C20 C24 C27 111.6(2) . . ?
C20 C24 C25 111.6(3) . . ?
C20 C24 C26 107.0(3) . . ?
C26 C24 C27 112.0(3) . . ?
C26 C24 C25 108.5(3) . . ?
N9 C73 C74 122.5(3) . . ?
N9 C73 H73 118.8 . . ?
C74 C73 H73 118.8 . . ?
C92 C95 C96 111.6(3) . . ?
C98 C95 C92 109.1(2) . . ?
C98 C95 C96 108.3(3) . . ?
C98 C95 C97 112.7(3) . . ?
C97 C95 C92 107.5(3) . . ?
C97 C95 C96 107.6(3) . . ?
C3' O1' C1' 115.5(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C102 C104 C107 107.6(2) . . ?
C102 C104 C105 107.0(2) . . ?
C107 C104 C105 112.3(3) . . ?
C106 C104 C102 112.5(3) . . ?
C106 C104 C107 108.4(2) . . ?
C106 C104 C105 109.0(3) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.8(3) . . ?
C29 C28 H28 119.1 . . ?
C107 C108 H108 119.4 . . ?
C109 C108 C107 121.1(3) . . ?
C109 C108 H108 119.5 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.8 . . ?
C99 C100 H100 119.4 . . ?
C99 C100 C101 121.1(3) . . ?
C101 C100 H100 119.4 . . ?
C110 C109 H109 119.3 . . ?
C108 C109 C110 121.3(3) . . ?
C108 C109 H109 119.3 . . ?
C49 C54 H54 119.8 . . ?
C53 C54 C49 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C18 C23 H23 120.1 . . ?
C18 C23 C22 119.7(3) . . ?
C22 C23 H23 120.1 . . ?
C102 C101 H101 120.1 . . ?
C100 C101 C102 119.9(3) . . ?
C100 C101 H101 120.1 . . ?
C54 C53 H53 119.1 . . ?
C54 C53 C52 121.8(3) . . ?
C52 C53 H53 119.1 . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
C104 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C89 C94 H94 119.4 . . ?
C89 C94 C93 121.3(3) . . ?
C93 C94 H94 119.4 . . ?
C53 C52 C55 119.6(3) . . ?
C51 C52 C53 117.4(3) . . ?
C51 C52 C55 122.9(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C92 C91 H91 118.9 . . ?
C90 C91 C92 122.1(3) . . ?
C90 C91 H91 119.0 . . ?
C63 C58 C55 124.0(3) . . ?
C59 C58 C55 118.9(3) . . ?
C59 C58 C63 117.1(4) . . ?
C92 C93 C94 121.7(3) . . ?
C92 C93 H93 119.2 . . ?
C94 C93 H93 119.2 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C50 C51 C52 121.0(3) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C58 C55 C52 107.4(3) . . ?
C58 C55 C57 112.7(3) . . ?
C58 C55 C56 108.9(3) . . ?
C57 C55 C52 108.9(3) . . ?
C57 C55 C56 107.5(4) . . ?
C56 C55 C52 111.4(3) . . ?
C89 C90 H90 119.9 . . ?
C91 C90 C89 120.2(3) . . ?
C91 C90 H90 119.9 . . ?
C58 C63 H63 119.1 . . ?
C62 C63 C58 121.7(4) . . ?
C62 C63 H63 119.1 . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
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 . . ?
C104 C106 H10D 109.5 . . ?
C104 C106 H10E 109.5 . . ?
C104 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
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 . . ?
O4' C15' C14' 115.7(4) . . ?
C16' C15' O4' 125.9(4) . . ?
C16' C15' C14' 118.4(4) . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C63 C62 H62 119.6 . . ?
C61 C62 C63 120.7(4) . . ?
C61 C62 H62 119.6 . . ?
C14' C19' H19' 119.6 . . ?
C18' C19' H19' 119.6 . . ?
C18' C19' C14' 120.8(4) . . ?
O2' C4' C3' 115.0(4) . . ?
C5' C4' O2' 125.9(5) . . ?
C5' C4' C3' 119.1(5) . . ?
O1' C3' C4' 114.2(5) . . ?
O1' C3' C8' 126.9(5) . . ?
C8' C3' C4' 118.9(4) . . ?
C7' C6' H6' 119.4 . . ?
C7' C6' C5' 121.2(4) . . ?
C5' C6' H6' 119.4 . . ?
C58 C59 H59 118.8 . . ?
C60 C59 C58 122.4(4) . . ?
C60 C59 H59 118.8 . . ?
O3' C14' C15' 114.2(4) . . ?
O3' C14' C19' 126.6(4) . . ?
C19' C14' C15' 119.2(4) . . ?
C6' C7' C8' 118.4(5) . . ?
C6' C7' C9' 119.8(4) . . ?
C8' C7' C9' 121.9(5) . . ?
C3' C8' C7' 120.5(5) . . ?
C3' C8' H8' 119.7 . . ?
C7' C8' H8' 119.7 . . ?
C4' C5' C6' 121.9(5) . . ?
C4' C5' H5' 119.1 . . ?
C6' C5' H5' 119.0 . . ?
C19' C18' C17' 119.2(4) . . ?
C19' C18' C20' 121.9(4) . . ?
C17' C18' C20' 118.7(5) . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C15' C16' H16' 118.6 . . ?
C15' C16' C17' 122.8(5) . . ?
C17' C16' H16' 118.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C7' C9' H9' 115.0 . . ?
C10' C9' C7' 130.0(5) . . ?
C10' C9' H9' 115.0 . . ?
C62 C61 H61 120.1 . . ?
C62 C61 C60 119.9(5) . . ?
C60 C61 H61 120.0 . . ?
C18' C17' C16' 118.9(5) . . ?
C18' C17' H17' 120.5 . . ?
C16' C17' H17' 120.5 . . ?
C18' C20' H20' 116.2 . . ?
C21' C20' C18' 127.6(6) . . ?
C21' C20' H20' 116.2 . . ?
C20' C21' H21' 117.5 . . ?
C20' C21' C22' 124.9(5) . . ?
C22' C21' H21' 117.6 . . ?
O4' C12' H12A 109.5 . . ?
O4' C12' H12B 109.5 . . ?
O4' C12' H12C 109.5 . . ?
H12A C12' H12B 109.5 . . ?
H12A C12' H12C 109.5 . . ?
H12B C12' H12C 109.5 . . ?
O3' C13' H13A 109.5 . . ?
O3' C13' H13B 109.5 . . ?
O3' C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C9' C10' H10' 117.0 . . ?
C9' C10' C11' 126.0(6) . . ?
C11' C10' H10' 117.0 . . ?
C59 C60 C61 118.1(4) . . ?
C59 C60 C64 132.9(5) . . ?
C59 C60 C2A 106.6(5) . . ?
C61 C60 C64 106.1(5) . . ?
C61 C60 C2A 134.5(5) . . ?
O2' C2' H2'A 109.5 . . ?
O2' C2' H2'B 109.5 . . ?
O2' C2' H2'C 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
C10' C11' H11A 109.5 . . ?
C10' C11' H11B 109.5 . . ?
C10' C11' H11C 109.5 . . ?
H11A C11' H11B 109.5 . . ?
H11A C11' H11C 109.5 . . ?
H11B C11' H11C 109.5 . . ?
O1' C1' H1'A 109.5 . . ?
O1' C1' H1'B 109.5 . . ?
O1' C1' H1'C 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C21' C22' H22A 109.5 . . ?
C21' C22' H22B 109.5 . . ?
C21' C22' H22C 109.5 . . ?
H22A C22' H22B 109.5 . . ?
H22A C22' H22C 109.5 . . ?
H22B C22' H22C 109.5 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 C64 118.4(5) . . ?
C72 C67 C64 121.4(4) . . ?
C67 C72 H72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C69 C70 N9 128.8(3) . . ?
C71 C70 N9 111.0(3) . . ?
C71 C70 C69 120.0 . . ?
C67 C64 C60 109.5(5) . . ?
C66 C64 C60 124.5(7) . . ?
C66 C64 C67 105.9(7) . . ?
C65 C64 C60 97.3(8) . . ?
C65 C64 C67 112.4(7) . . ?
C65 C64 C66 107.0(7) . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67A C68A H68A 119.3 . . ?
C67A C68A C69A 121.5(7) . . ?
C69A C68A H68A 119.3 . . ?
C68A C67A C72A 117.5(6) . . ?
C68A C67A C2A 117.5(7) . . ?
C72A C67A C2A 125.0(7) . . ?
C67A C72A H72A 119.6 . . ?
C71A C72A C67A 120.7(7) . . ?
C71A C72A H72A 119.6 . . ?
C72A C71A H71A 119.6 . . ?
C72A C71A C70A 120.8(7) . . ?
C70A C71A H71A 119.6 . . ?
C68A C69A H69A 119.2 . . ?
C70A C69A C68A 121.5(7) . . ?
C70A C69A H69A 119.2 . . ?
C71A C70A N9 125.1(5) . . ?
C69A C70A N9 117.1(6) . . ?
C69A C70A C71A 117.8(6) . . ?
C67A C2A C60 108.0(5) . . ?
C67A C2A C66A 105.6(6) . . ?
C65A C2A C60 117.3(6) . . ?
C65A C2A C67A 111.6(8) . . ?
C65A C2A C66A 106.8(7) . . ?
C66A C2A C60 106.7(8) . . ?
C2A C65A H65D 109.5 . . ?
C2A C65A H65E 109.5 . . ?
C2A C65A H65F 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C2A C66A H66D 109.5 . . ?
C2A C66A H66E 109.5 . . ?
C2A C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C40 C37 C38 -6.1(3) . . . . ?
N1 C40 C37 C36 173.3(2) . . . . ?
N3 C120 C117 C118 1.8(3) . . . . ?
N3 C120 C117 C116 -177.8(2) . . . . ?
N10 C1 C2 C7 -179.2(2) . . . . ?
N10 C1 C2 C3 3.4(3) . . . . ?
N12 C1 C2 C7 0.9(3) . . . . ?
N12 C1 C2 C3 -176.4(2) . . . . ?
N2 C40 C37 C38 173.7(2) . . . . ?
N2 C40 C37 C36 -6.9(3) . . . . ?
N2 C120 C117 C118 -178.1(2) . . . . ?
N2 C120 C117 C116 2.3(3) . . . . ?
N7 C9 C14 C13 -173.3(2) . . . . ?
N7 C9 C10 C11 174.3(2) . . . . ?
N8 C89 C94 C93 -176.6(4) . . . . ?
N8 C89 C90 C91 177.1(3) . . . . ?
N5 C49 C50 C51 179.3(3) . . . . ?
N5 C49 C54 C53 -177.9(3) . . . . ?
N6 C30 C29 C28 -172.1(3) . . . . ?
N6 C30 C31 C32 173.4(3) . . . . ?
N4 C110 C109 C108 -177.3(3) . . . . ?
C40 N1 C41 N3 0.7(3) . . . . ?
C40 N1 C41 C42 179.23(19) . . . . ?
C40 N2 C120 N3 0.4(3) . . . . ?
C40 N2 C120 C117 -179.7(2) . . . . ?
C40 C37 C38 C39 -178.8(2) . . . . ?
C40 C37 C36 C35 179.3(2) . . . . ?
C42 C43 C44 C45 -0.8(4) . . . . ?
C42 C47 C46 C45 -0.4(4) . . . . ?
C41 N1 C40 N2 -0.3(3) . . . . ?
C41 N1 C40 C37 179.42(19) . . . . ?
C41 N3 C120 N2 -0.1(3) . . . . ?
C41 N3 C120 C117 -179.9(2) . . . . ?
C41 C42 C43 C44 177.1(2) . . . . ?
C41 C42 C47 C46 -176.5(2) . . . . ?
C120 N3 C41 N1 -0.6(3) . . . . ?
C120 N3 C41 C42 -179.0(2) . . . . ?
C120 N2 C40 N1 -0.2(3) . . . . ?
C120 N2 C40 C37 -179.9(2) . . . . ?
C120 C117 C118 C119 179.9(2) . . . . ?
C120 C117 C116 C115 -179.3(2) . . . . ?
C82 C83 C84 C85 -1.3(4) . . . . ?
C82 C87 C86 C85 -0.3(4) . . . . ?
C77 C78 C79 C74 0.1(4) . . . . ?
C77 C76 C75 C74 -0.1(4) . . . . ?
C81 N10 C1 N12 2.4(3) . . . . ?
C81 N10 C1 C2 -177.4(2) . . . . ?
C81 N11 C80 N12 2.6(3) . . . . ?
C81 N11 C80 C77 -177.17(19) . . . . ?
C81 C82 C83 C84 -177.7(2) . . . . ?
C81 C82 C87 C86 178.5(2) . . . . ?
C37 C38 C39 C34 -0.3(4) . . . . ?
C37 C36 C35 C34 -0.7(4) . . . . ?
C80 N12 C1 N10 -1.8(3) . . . . ?
C80 N12 C1 C2 178.0(2) . . . . ?
C80 N11 C81 N10 -1.8(3) . . . . ?
C80 N11 C81 C82 177.7(2) . . . . ?
C80 C77 C78 C79 178.7(2) . . . . ?
C80 C77 C76 C75 -178.7(2) . . . . ?
C43 C42 C41 N1 179.9(2) . . . . ?
C43 C42 C41 N3 -1.5(3) . . . . ?
C43 C42 C47 C46 1.8(4) . . . . ?
C1 N10 C81 N11 -0.5(3) . . . . ?
C1 N10 C81 C82 180.0(2) . . . . ?
C1 N12 C80 N11 -0.9(3) . . . . ?
C1 N12 C80 C77 178.8(2) . . . . ?
C1 C2 C7 C6 -177.5(2) . . . . ?
C1 C2 C3 C4 176.1(2) . . . . ?
C117 C118 C119 C114 -0.6(4) . . . . ?
C117 C116 C115 C114 -0.5(4) . . . . ?
C2 C7 C6 C5 1.3(4) . . . . ?
C9 N7 C8 C5 -177.0(2) . . . . ?
C9 C14 C13 C12 -1.4(4) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C38 C37 C36 C35 -1.3(4) . . . . ?
C78 C77 C80 N12 -176.1(2) . . . . ?
C78 C77 C80 N11 3.7(3) . . . . ?
C78 C77 C76 C75 1.1(4) . . . . ?
C47 C42 C41 N1 -1.8(3) . . . . ?
C47 C42 C41 N3 176.7(2) . . . . ?
C47 C42 C43 C44 -1.2(3) . . . . ?
C79 C74 C75 C76 -0.9(4) . . . . ?
C79 C74 C73 N9 2.9(4) . . . . ?
C46 C45 C44 C43 2.1(4) . . . . ?
C46 C45 C48 N5 -12.2(4) . . . . ?
C33 N6 C30 C29 -43.4(4) . . . . ?
C33 N6 C30 C31 143.1(3) . . . . ?
C33 C34 C39 C38 177.2(2) . . . . ?
C33 C34 C35 C36 -176.7(3) . . . . ?
C118 C117 C116 C115 1.1(4) . . . . ?
C7 C2 C3 C4 -1.3(4) . . . . ?
C39 C34 C33 N6 178.6(3) . . . . ?
C39 C34 C35 C36 2.1(4) . . . . ?
C5 C4 C3 C2 1.5(4) . . . . ?
C14 C9 C10 C11 -4.2(4) . . . . ?
C8 N7 C9 C14 141.3(3) . . . . ?
C8 N7 C9 C10 -37.2(4) . . . . ?
C8 C5 C4 C3 -178.6(2) . . . . ?
C8 C5 C6 C7 177.1(2) . . . . ?
C44 C45 C46 C47 -1.5(4) . . . . ?
C44 C45 C48 N5 165.5(3) . . . . ?
C76 C77 C80 N12 3.7(3) . . . . ?
C76 C77 C80 N11 -176.5(2) . . . . ?
C76 C77 C78 C79 -1.1(4) . . . . ?
C36 C37 C38 C39 1.8(4) . . . . ?
C83 C82 C81 N10 166.9(2) . . . . ?
C83 C82 C81 N11 -12.7(3) . . . . ?
C83 C82 C87 C86 0.0(4) . . . . ?
C18 C19 C20 C24 -175.2(3) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C18 C23 C22 C21 0.1(6) . . . . ?
C15 C12 C13 C14 177.6(2) . . . . ?
C15 C12 C11 C10 -176.5(2) . . . . ?
C15 C18 C19 C20 177.0(2) . . . . ?
C15 C18 C23 C22 -176.8(3) . . . . ?
C4 C5 C8 N7 -169.0(3) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
O4' C15' C14' O3' 3.1(5) . . . . ?
O4' C15' C14' C19' -176.3(3) . . . . ?
O4' C15' C16' C17' 170.8(4) . . . . ?
C6 C5 C8 N7 12.8(4) . . . . ?
C6 C5 C4 C3 -0.3(4) . . . . ?
C30 N6 C33 C34 172.1(2) . . . . ?
C30 C29 C28 C27 -0.5(5) . . . . ?
C13 C12 C15 C18 -131.4(3) . . . . ?
C13 C12 C15 C17 -13.5(4) . . . . ?
C13 C12 C15 C16 105.3(3) . . . . ?
C13 C12 C11 C10 4.7(4) . . . . ?
C116 C117 C118 C119 -0.6(4) . . . . ?
C27 C32 C31 C30 -1.6(5) . . . . ?
C87 C82 C81 N10 -11.6(3) . . . . ?
C87 C82 C81 N11 168.8(2) . . . . ?
C87 C82 C83 C84 0.8(4) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
C113 N4 C110 C111 10.8(5) . . . . ?
C113 N4 C110 C109 -171.9(3) . . . . ?
C113 C114 C119 C118 -178.4(2) . . . . ?
C113 C114 C115 C116 178.9(3) . . . . ?
C84 C85 C88 N8 -5.7(4) . . . . ?
C84 C85 C86 C87 -0.2(4) . . . . ?
C88 N8 C89 C94 176.3(3) . . . . ?
C88 N8 C89 C90 -3.0(5) . . . . ?
C88 C85 C84 C83 178.8(3) . . . . ?
C88 C85 C86 C87 -178.0(3) . . . . ?
C92 C91 C90 C89 -0.8(6) . . . . ?
C119 C114 C113 N4 171.1(3) . . . . ?
C119 C114 C115 C116 -0.6(4) . . . . ?
C19 C18 C15 C12 43.9(3) . . . . ?
C19 C18 C15 C17 -77.6(3) . . . . ?
C19 C18 C15 C16 163.9(2) . . . . ?
C19 C18 C23 C22 -0.4(5) . . . . ?
C19 C20 C24 C27 -38.6(4) . . . . ?
C19 C20 C24 C25 -157.3(3) . . . . ?
C19 C20 C24 C26 84.2(3) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C35 C34 C33 N6 -2.7(4) . . . . ?
C35 C34 C39 C38 -1.6(4) . . . . ?
C98 C103 C102 C104 -179.5(2) . . . . ?
C98 C103 C102 C101 1.7(4) . . . . ?
C98 C99 C100 C101 0.2(4) . . . . ?
C10 C9 C14 C13 5.3(4) . . . . ?
C11 C12 C15 C18 49.9(3) . . . . ?
C11 C12 C15 C17 167.9(2) . . . . ?
C11 C12 C15 C16 -73.4(3) . . . . ?
C11 C12 C13 C14 -3.6(4) . . . . ?
C115 C114 C113 N4 -8.5(4) . . . . ?
C115 C114 C119 C118 1.2(4) . . . . ?
C103 C98 C99 C100 1.1(4) . . . . ?
C103 C98 C95 C92 -48.2(3) . . . . ?
C103 C98 C95 C96 73.5(3) . . . . ?
C103 C98 C95 C97 -167.6(3) . . . . ?
C103 C102 C104 C107 42.1(3) . . . . ?
C103 C102 C104 C105 -78.8(3) . . . . ?
C103 C102 C104 C106 161.5(3) . . . . ?
C103 C102 C101 C100 -0.3(4) . . . . ?
C111 C110 C109 C108 0.3(5) . . . . ?
C89 N8 C88 C85 -176.1(3) . . . . ?
C89 C94 C93 C92 -0.5(6) . . . . ?
C48 N5 C49 C50 -40.5(4) . . . . ?
C48 N5 C49 C54 141.4(3) . . . . ?
C48 C45 C46 C47 176.3(2) . . . . ?
C48 C45 C44 C43 -175.7(2) . . . . ?
C110 N4 C113 C114 -178.3(2) . . . . ?
C110 C111 C112 C107 -0.1(4) . . . . ?
O2' C4' C3' O1' 1.6(5) . . . . ?
O2' C4' C3' C8' -179.7(3) . . . . ?
O2' C4' C5' C6' -179.5(4) . . . . ?
C75 C74 C79 C78 1.0(4) . . . . ?
C75 C74 C73 N9 -178.0(3) . . . . ?
C86 C85 C84 C83 1.0(4) . . . . ?
C86 C85 C88 N8 172.0(3) . . . . ?
C32 C27 C24 C20 -59.4(4) . . . . ?
C32 C27 C24 C25 62.4(4) . . . . ?
C32 C27 C24 C26 -179.3(3) . . . . ?
C32 C27 C28 C29 -1.5(4) . . . . ?
C99 C98 C103 C102 -2.1(4) . . . . ?
C99 C98 C95 C92 132.0(3) . . . . ?
C99 C98 C95 C96 -106.3(3) . . . . ?
C99 C98 C95 C97 12.7(4) . . . . ?
C99 C100 C101 C102 -0.6(4) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C107 C108 C109 C110 0.7(5) . . . . ?
C49 N5 C48 C45 177.5(2) . . . . ?
C49 C50 C51 C52 -0.2(6) . . . . ?
C49 C54 C53 C52 -2.4(5) . . . . ?
C112 C111 C110 N4 176.6(3) . . . . ?
C112 C111 C110 C109 -0.6(4) . . . . ?
C112 C107 C104 C102 -120.1(3) . . . . ?
C112 C107 C104 C105 -2.6(4) . . . . ?
C112 C107 C104 C106 117.9(3) . . . . ?
C112 C107 C108 C109 -1.3(5) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C24 C27 C32 C31 -172.0(3) . . . . ?
C24 C27 C28 C29 172.7(3) . . . . ?
C24 C20 C21 C22 174.9(3) . . . . ?
C73 N9 C70 C69 -13.7(6) . . . . ?
C73 N9 C70 C71 160.6(4) . . . . ?
C73 N9 C70A C71A 134.5(7) . . . . ?
C73 N9 C70A C69A -49.6(9) . . . . ?
C73 C74 C79 C78 -180.0(2) . . . . ?
C73 C74 C75 C76 180.0(3) . . . . ?
C95 C92 C91 C90 -176.9(3) . . . . ?
C95 C92 C93 C94 177.5(3) . . . . ?
C95 C98 C103 C102 178.1(2) . . . . ?
C95 C98 C99 C100 -179.1(3) . . . . ?
O1' C3' C8' C7' 178.3(4) . . . . ?
C104 C102 C101 C100 -179.1(3) . . . . ?
C104 C107 C112 C111 178.5(3) . . . . ?
C104 C107 C108 C109 -179.0(3) . . . . ?
C28 C27 C32 C31 2.5(4) . . . . ?
C28 C27 C24 C20 126.6(3) . . . . ?
C28 C27 C24 C25 -111.7(3) . . . . ?
C28 C27 C24 C26 6.6(4) . . . . ?
C108 C107 C112 C111 1.0(4) . . . . ?
C108 C107 C104 C102 57.4(4) . . . . ?
C108 C107 C104 C105 174.9(3) . . . . ?
C108 C107 C104 C106 -64.5(4) . . . . ?
C50 C49 C54 C53 4.0(5) . . . . ?
C31 C30 C29 C28 1.5(4) . . . . ?
C54 C49 C50 C51 -2.7(5) . . . . ?
C54 C53 C52 C51 -0.5(5) . . . . ?
C54 C53 C52 C55 175.4(3) . . . . ?
C23 C18 C15 C12 -139.8(3) . . . . ?
C23 C18 C15 C17 98.7(3) . . . . ?
C23 C18 C15 C16 -19.8(4) . . . . ?
C23 C18 C19 C20 0.6(4) . . . . ?
C101 C102 C104 C107 -139.1(3) . . . . ?
C101 C102 C104 C105 100.0(3) . . . . ?
C101 C102 C104 C106 -19.7(4) . . . . ?
C53 C52 C51 C50 1.8(5) . . . . ?
C53 C52 C55 C58 -62.7(4) . . . . ?
C53 C52 C55 C57 59.7(5) . . . . ?
C53 C52 C55 C56 178.1(4) . . . . ?
C94 C89 C90 C91 -2.2(6) . . . . ?
C21 C20 C24 C27 146.7(3) . . . . ?
C21 C20 C24 C25 28.0(4) . . . . ?
C21 C20 C24 C26 -90.5(4) . . . . ?
C91 C92 C95 C98 -52.9(4) . . . . ?
C91 C92 C95 C96 -172.6(3) . . . . ?
C91 C92 C95 C97 69.6(4) . . . . ?
C91 C92 C93 C94 -2.4(6) . . . . ?
C58 C63 C62 C61 2.3(6) . . . . ?
C58 C59 C60 C61 1.2(8) . . . . ?
C58 C59 C60 C64 -156.4(7) . . . . ?
C58 C59 C60 C2A 172.2(5) . . . . ?
C93 C92 C95 C98 127.2(3) . . . . ?
C93 C92 C95 C96 7.5(4) . . . . ?
C93 C92 C95 C97 -110.4(4) . . . . ?
C93 C92 C91 C90 3.0(6) . . . . ?
C51 C52 C55 C58 113.0(4) . . . . ?
C51 C52 C55 C57 -124.6(4) . . . . ?
C51 C52 C55 C56 -6.2(5) . . . . ?
C55 C52 C51 C50 -174.0(3) . . . . ?
C55 C58 C63 C62 178.9(4) . . . . ?
C55 C58 C59 C60 179.3(4) . . . . ?
C90 C89 C94 C93 2.8(6) . . . . ?
C63 C58 C55 C52 136.5(3) . . . . ?
C63 C58 C55 C57 16.5(5) . . . . ?
C63 C58 C55 C56 -102.8(4) . . . . ?
C63 C58 C59 C60 -0.9(6) . . . . ?
C63 C62 C61 C60 -2.0(7) . . . . ?
C15' C16' C17' C18' 9.3(7) . . . . ?
C62 C61 C60 C59 0.3(8) . . . . ?
C62 C61 C60 C64 163.4(5) . . . . ?
C62 C61 C60 C2A -167.6(6) . . . . ?
C19' C18' C17' C16' -5.8(7) . . . . ?
C19' C18' C20' C21' 15.3(8) . . . . ?
C4' C3' C8' C7' -0.3(6) . . . . ?
C3' C4' C5' C6' -0.5(6) . . . . ?
C6' C7' C8' C3' -1.5(5) . . . . ?
C6' C7' C9' C10' 175.1(5) . . . . ?
C59 C58 C55 C52 -43.8(5) . . . . ?
C59 C58 C55 C57 -163.7(4) . . . . ?
C59 C58 C55 C56 77.0(4) . . . . ?
C59 C58 C63 C62 -0.9(6) . . . . ?
C59 C60 C64 C67 28.4(12) . . . . ?
C59 C60 C64 C66 155.0(8) . . . . ?
C59 C60 C64 C65 -88.6(8) . . . . ?
C59 C60 C2A C67A 64.4(8) . . . . ?
C59 C60 C2A C65A -62.7(8) . . . . ?
C59 C60 C2A C66A 177.7(6) . . . . ?
C14' C15' C16' C17' -7.2(7) . . . . ?
C14' C19' C18' C17' 0.9(6) . . . . ?
C14' C19' C18' C20' 175.5(4) . . . . ?
C7' C6' C5' C4' -1.3(6) . . . . ?
C7' C9' C10' C11' -179.7(5) . . . . ?
C8' C7' C9' C10' -6.6(7) . . . . ?
C5' C4' C3' O1' -177.5(3) . . . . ?
C5' C4' C3' C8' 1.3(6) . . . . ?
C5' C6' C7' C8' 2.3(6) . . . . ?
C5' C6' C7' C9' -179.4(4) . . . . ?
C18' C19' C14' O3' -178.1(4) . . . . ?
C18' C19' C14' C15' 1.2(6) . . . . ?
C18' C20' C21' C22' 178.1(5) . . . . ?
C16' C15' C14' O3' -178.7(4) . . . . ?
C16' C15' C14' C19' 1.9(6) . . . . ?
C9' C7' C8' C3' -179.7(4) . . . . ?
C61 C60 C64 C67 -131.1(7) . . . . ?
C61 C60 C64 C66 -4.5(9) . . . . ?
C61 C60 C64 C65 111.9(6) . . . . ?
C61 C60 C2A C67A -126.6(7) . . . . ?
C61 C60 C2A C65A 106.3(10) . . . . ?
C61 C60 C2A C66A -13.4(10) . . . . ?
C17' C18' C20' C21' -170.0(5) . . . . ?
C20' C18' C17' C16' 179.4(4) . . . . ?
C12' O4' C15' C14' 176.2(3) . . . . ?
C12' O4' C15' C16' -1.9(6) . . . . ?
C13' O3' C14' C15' -169.5(4) . . . . ?
C13' O3' C14' C19' 9.8(6) . . . . ?
C2' O2' C4' C3' -180.0(4) . . . . ?
C2' O2' C4' C5' -1.0(6) . . . . ?
C1' O1' C3' C4' 176.7(4) . . . . ?
C1' O1' C3' C8' -2.0(7) . . . . ?
C69 C68 C67 C72 0.0 . . . . ?
C69 C68 C67 C64 175.2(6) . . . . ?
C68 C69 C70 N9 173.9(6) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C68 C67 C64 C60 59.9(9) . . . . ?
C68 C67 C64 C66 -76.6(7) . . . . ?
C68 C67 C64 C65 166.9(7) . . . . ?
C67 C72 C71 C70 0.0 . . . . ?
C72 C67 C64 C60 -125.0(6) . . . . ?
C72 C67 C64 C66 98.5(8) . . . . ?
C72 C67 C64 C65 -18.0(11) . . . . ?
C72 C71 C70 N9 -174.9(5) . . . . ?
C72 C71 C70 C69 0.0 . . . . ?
C70 N9 C73 C74 163.6(4) . . . . ?
C70 C69 C68 C67 0.0 . . . . ?
C64 C67 C72 C71 -175.1(7) . . . . ?
C68A C67A C72A C71A 5.0(12) . . . . ?
C68A C67A C2A C60 34.1(10) . . . . ?
C68A C67A C2A C65A 164.5(8) . . . . ?
C68A C67A C2A C66A -79.8(10) . . . . ?
C68A C69A C70A N9 -173.7(8) . . . . ?
C68A C69A C70A C71A 2.5(13) . . . . ?
C67A C68A C69A C70A -0.1(16) . . . . ?
C67A C72A C71A C70A -2.7(12) . . . . ?
C72A C67A C2A C60 -145.4(7) . . . . ?
C72A C67A C2A C65A -15.0(11) . . . . ?
C72A C67A C2A C66A 100.7(10) . . . . ?
C72A C71A C70A N9 174.8(6) . . . . ?
C72A C71A C70A C69A -1.1(12) . . . . ?
C69A C68A C67A C72A -3.6(14) . . . . ?
C69A C68A C67A C2A 176.9(9) . . . . ?
C70A N9 C73 C74 -172.3(4) . . . . ?
C2A C67A C72A C71A -175.5(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 592.3 131.5 ?
2 0.000 0.500 0.000 592.3 131.5 ?
3 0.189 0.169 0.452 11.3 0.1 ?
4 0.189 0.331 0.952 11.3 0.1 ?
5 0.390 0.517 0.616 11.3 0.0 ?
6 0.390 0.983 0.116 11.3 0.0 ?
7 0.610 0.017 0.884 11.3 0.0 ?
8 0.610 0.483 0.384 11.3 0.0 ?
9 0.811 0.669 0.048 11.3 0.1 ?
10 0.811 0.831 0.548 11.3 0.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.424
_oxdiff_exptl_absorpt_empirical_full_min 0.363
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FPOC-8
_database_code_depnum_ccdc_archive 'CCDC 2223964'
loop_
_audit_author_name
_audit_author_address
FPOC-h
;JINAN University
China
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.997(C120 H102 N12), 1.5(C10 H12 O), 0.25(C3 H6 O)'
_chemical_formula_sum            'C135.52 H121.73 N12 O1.75'
_chemical_formula_weight         1946.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6344(4)
_cell_length_b                   28.9764(5)
_cell_length_c                   30.0130(5)
_cell_angle_alpha                112.641(2)
_cell_angle_beta                 91.789(2)
_cell_angle_gamma                96.114(2)
_cell_volume                     11643.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9565
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.5760
_cell_measurement_theta_min      2.9930
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.932
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4131
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            134779
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.811
_diffrn_reflns_theta_min         2.724
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  81.00   0.50    1.00    --   42.30 -77.00  60.00  198
  2  ω    -32.00  19.00   0.50    1.00    --   42.30 -82.00-150.00  102
  3  ω    -36.00  69.00   0.50    1.00    --   42.30 -57.00 120.00  210
  4  ω    -17.00  85.00   0.50    1.00    --   42.30 -82.00 -90.00  204
  5  ω     81.00 121.00   0.50    1.00    --   42.30  77.00  60.00   80
  6  ω     -8.00  80.00   0.50    1.00    --   42.30 -82.00   0.00  176
  7  ω     80.00 118.00   0.50    1.00    --   42.30  77.00-180.00   76
  8  ω    -24.00  41.00   0.50    1.00    --   42.30 -57.00 -60.00  130
  9  ω     95.00 121.00   0.50    2.00    --  101.60 -82.00  30.00   52
 10  ω     87.00 140.00   0.50    2.00    --  101.60 -82.00 150.00  106
 11  ω     12.00 145.00   0.50    2.00    --  101.60 -82.00-180.00  266
 12  ω    150.00 176.00   0.50    2.00    --  101.60  82.00-120.00   52
 13  ω     87.00 113.00   0.50    2.00    --  101.60 -82.00 -90.00   52
 14  ω     40.00 123.00   0.50    2.00    --  101.60 -50.00-180.00  166
 15  ω     15.00  48.00   0.50    2.00    --  101.60 -77.00 120.00   66
 16  ω     13.00 174.00   0.50    2.00    --  101.60 -25.00 -60.00  322
 17  ω     25.00 128.00   0.50    2.00    --  101.60 -82.00  90.00  206
 18  ω     14.00 112.00   0.50    2.00    --  101.60 -82.00 -30.00  196
 19  ω     68.00  99.00   0.50    2.00    --  101.60 -82.00 -60.00   62
 20  ω     80.00 105.00   0.50    2.00    --  101.60 -82.00-120.00   50
 21  ω     20.00 129.00   0.50    2.00    --  101.60 -63.00 -30.00  218
 22  ω     32.00  66.00   0.50    2.00    --  101.60 -82.00 150.00   68
 23  ω    152.00 191.00   0.50    2.00    --  101.60  25.00 -90.00   78
 24  ω     25.00 138.00   0.50    2.00    --  101.60  25.00 -90.00  226
 25  ω     13.00 131.00   0.50    2.00    --  101.60 -50.00 120.00  236
 26  ω     53.00 113.00   0.50    2.00    --  101.60 -82.00  60.00  120
 27  ω     15.00  40.00   0.50    2.00    --  101.60 -82.00 -60.00   50
 28  ω     86.00 112.00   0.50    2.00    --  101.60 -82.00   0.00   52
 29  ω     62.00 180.00   0.50    2.00    --  101.60 -12.00 -90.00  236
 30  ω     70.00  95.00   0.50    2.00    --  101.60 -82.00-150.00   50
 31  ω     12.00  54.00   0.50    2.00    --  101.60 -12.00 -90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0776038000
_diffrn_orient_matrix_UB_12      0.0333949000
_diffrn_orient_matrix_UB_13      0.0057876000
_diffrn_orient_matrix_UB_21      -0.0297711000
_diffrn_orient_matrix_UB_22      -0.0273255000
_diffrn_orient_matrix_UB_23      -0.0544515000
_diffrn_orient_matrix_UB_31      -0.0661071000
_diffrn_orient_matrix_UB_32      -0.0388872000
_diffrn_orient_matrix_UB_33      0.0106744000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22463
_reflns_number_total             44106
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2856
_refine_ls_number_reflns         44106
_refine_ls_number_restraints     275
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.0961
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.233
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1703P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2606
_refine_ls_wR_factor_ref         0.3039
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1'C-C2'C
 1.52 with sigma of 0.01
 C27'-C26'
 1.23 with sigma of 0.01
 C26'-C27'
 1.33 with sigma of 0.01
 C23'-C24' = C23'-C22' = C23'-C26'
 1.38 with sigma of 0.01
 O1'D-C7'D \\sim O2'B-C9'B
 with sigma of 0.04
 C6'D-C4'D \\sim C4'B-C6'B
 with sigma of 0.04
 C4'D-C9'D \\sim C6'B-C1'B
 with sigma of 0.04
 C7'D-C3'D \\sim C9'B-C7'B
 with sigma of 0.04
 C1'D-C7'D \\sim C1A-C9'B
 with sigma of 0.04
 C6'D-C3'D \\sim C4'B-C7'B
 with sigma of 0.04
 C4'D-C3'D \\sim C6'B-C7'B
 with sigma of 0.02
 O1'D-C3'D \\sim O2'B-C7'B
 with sigma of 0.04
 C6'D-C7'D \\sim C4'B-C9'B
 with sigma of 0.04
 C6'D-C5'D \\sim C4'B-C5'B
 with sigma of 0.04
 C4'D-C7'D \\sim C6'B-C9'B
 with sigma of 0.04
 C2'D-C1'D \\sim C8'B-C1A
 with sigma of 0.04
 C4'D-C5'D \\sim C6'B-C5'B
 with sigma of 0.04
 C2'D-O1'D \\sim C8'B-O2'B
 with sigma of 0.04
 C2'D-C6'D \\sim C8'B-C4'B
 with sigma of 0.04
 C10'-C9'D \\sim C2'B-C1'B
 with sigma of 0.04
 C2'D-C4'D \\sim C8'B-C6'B
 with sigma of 0.04
 C2'D-C7'D \\sim C8'B-C9'B
 with sigma of 0.04
 C9'D-C5'D \\sim C1'B-C5'B
 with sigma of 0.04
 C2'D-C3'D \\sim C8'B-C7'B
 with sigma of 0.04
 C2'D-C5'D \\sim C8'B-C5'B
 with sigma of 0.04
 C7'D-C5'D \\sim C9'B-C5'B
 with sigma of 0.04
 C8'D-C6'D \\sim C3'B-C4'B
 with sigma of 0.04
 C3'D-C5'D \\sim C7'B-C5'B
 with sigma of 0.04
 C8'D-C4'D \\sim C3'B-C6'B
 with sigma of 0.04
 C8'D-C10' \\sim C3'B-C2'B
 with sigma of 0.04
 C8'D-C9'D \\sim C3'B-C1'B
 with sigma of 0.04
 C8'D-C5'D \\sim C3'B-C5'B
 with sigma of 0.04
 C1'D-O1'D \\sim C1A-O2'B
 with sigma of 0.04
 C2'A-C1'A \\sim C1'C-C2'C
 with sigma of 0.02
3. Rigid bond restraints
 C162, C160
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C161, C160
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C160 \\sim C162: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C161 \\sim C160: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C12 \\sim C13: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
Uanis(C26') = Uanis(C27') = Uanis(C28') = Uanis(C23')
5. Rigid body (RIGU) restrains
 C6'D, C2'D, O1'D, C1'D, C4'D, C8'D, C9'D, C10'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C7'D, C2'D, O1'D, C3'D, C1'D, C6'D, C4'D, C5'D, C8'D, C9'D, C10'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O278, C277, C276, C301
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11', C2'C, C1'C, C12'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C28', O1'B, C20', C19', C21', C25', C22', C24', C23', C26', C27'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C13, C12, C11, C10, C9, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C77, C160
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C161, C160
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C246)=Sof(H11A)=Sof(C2'C)=Sof(H2'C)=Sof(C1'C)=Sof(H1'D)=Sof(H1'E)=
 Sof(H1'F)=Sof(C77)=Sof(H77A)=Sof(H162)=Sof(H77B)=1-FVAR(1)
 Sof(H104)=Sof(H11')=Sof(C2'A)=Sof(H2'A)=Sof(C1'A)=Sof(H1'A)=Sof(H1'B)=
 Sof(H1'C)=Sof(C161)=Sof(H16D)=Sof(H16E)=Sof(H16F)=FVAR(1)
 Sof(C9'B)=Sof(H9'B)=Sof(C8'B)=Sof(O2'B)=Sof(C7'B)=Sof(H7'B)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C4'B)=Sof(H4'B)=Sof(C6'B)=Sof(H6'B)=
 Sof(C5'B)=Sof(C3'B)=Sof(H3'B)=Sof(C1'B)=Sof(H1'J)=Sof(C2'B)=Sof(H2'B)=
 Sof(H2'D)=Sof(H2'E)=1-FVAR(2)
 Sof(C2'D)=Sof(C8'D)=Sof(H8'D)=Sof(C1'D)=Sof(H1'G)=Sof(H1'H)=Sof(H1'I)=
 Sof(O1'D)=Sof(C6'D)=Sof(H6'D)=Sof(C4'D)=Sof(H4'D)=Sof(C10')=Sof(H10G)=
 Sof(H10H)=Sof(H10I)=Sof(C9'D)=Sof(H9'D)=Sof(C7'D)=Sof(H7'D)=Sof(C3'D)=
 Sof(H3'D)=Sof(C5'D)=FVAR(2)
 Fixed Sof: O278(0.5) C277(0.5) C276(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
 C301(0.5) H30A(0.5) H30B(0.5) H30C(0.5)
7.a Ternary CH refined with riding coordinates:
 C104(H104)
7.b Aromatic/amide H refined with riding coordinates:
 C142(H142), C44(H44), C172(H172), C141(H141), C174(H174), C46(H46),
 C214(H214), C48(H48), C171(H171), C175(H175), C144(H144), C47(H47), C43(H43),
 C169(H169), C253(H253), C39(H39), C213(H213), C197(H197), C146(H146), C34(H34),
  C115(H115), C54(H54), C136(H136), C73(H73), C208(H208), C207(H207),
 C167(H167), C180(H180), C78(H78), C75(H75), C148(H148), C69(H69), C137(H137),
 C165(H165), C122(H122), C145(H145), C195(H195), C68(H68), C38(H38), C87(H87),
 C244(H244), C33(H33), C76(H76), C23(H23), C211(H211), C79(H79), C203(H203),
 C243(H243), C71(H71), C72(H72), C210(H210), C183(H183), C53(H53), C184(H184),
 C101(H101), C206(H206), C114(H114), C204(H204), C51(H51), C181(H181),
 C117(H117), C31(H31), C112(H112), C95(H95), C88(H88), C91(H91), C196(H196),
 C50(H50), C94(H94), C102(H102), C131(H131), C29(H29), C164(H164), C185(H185),
 C36(H36), C118(H118), C89(H89), C149(H149), C62(H62), C28(H28), C32(H32),
 C223(H223), C21(H21), C168(H168), C84(H84), C159(H159), C20(H20), C100(H100),
 C19(H19), C7(H7), C92(H92), C125(H125), C155(H155), C35(H35), C60(H60),
 C157(H157), C8'D(H8'D), C224(H224), C107(H107), C222(H222), C85(H85),
 C219(H219), C130(H130), C10(H10), C11(H11), C126(H126), C3(H3), C156(H156),
 C61(H61), C6(H6), C134(H134), C8(H8), C189(H189), C108(H108), C129(H129),
 C188(H188), C4(H4), C230(H230), C133(H133), C220(H220), C226(H226), C186(H186),
  C252(H252), C110(H110), C235(H235), C11'(H11'), C11'(H11A), C14'(H14'),
 C111(H111), C227(H227), C229(H229), C17'(H17'), C13'(H13'), C237(H237),
 C2'A(H2'A), C239(H239), C238(H238), C14(H14), C13(H13), C6'D(H6'D), C4'D(H4'D),
  C9'D(H9'D), C21'(H21'), C24'(H24'), C22'(H22'), C25'(H25'), C26'(H26'),
 C27'(H27'), C16'(H16'), C2'C(H2'C), C7'D(H7'D), C3'D(H3'D), C9'B(H9'B),
 C7'B(H7'B), C4'B(H4'B), C6'B(H6'B), C3'B(H3'B), C1'B(H1'J)
7.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C66(H66A,H66B,H66C), C58(H58A,H58B,H58C), C16(H16G,H16H,
 H16I), C200(H20A,H20B,H20C), C201(H20D,H20E,H20F), C26(H26A,H26B,H26C),
 C65(H65A,H65B,H65C), C57(H57A,H57B,H57C), C193(H19A,H19B,H19C), C152(H15A,H15B,
 H15C), C25(H25A,H25B,H25C), C1'D(H1'G,H1'H,H1'I), C153(H15D,H15E,H15F),
 C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C18'(H18A,H18B,H18C), C240(H24A,H24B,
 H24C), C162(H16A,H16B,H16C), C106(H10A,H10B,H10C), C276(H27A,H27B,H27C),
 C1'A(H1'A,H1'B,H1'C), C233(H23A,H23B,H23C), C242(H24D,H24E,H24F), C232(H23D,
 H23E,H23F), C192(H19D,H19E,H19F), C161(H16D,H16E,H16F), C105(H10D,H10E,H10F),
 C10'(H10G,H10H,H10I), C19'(H19G,H19H,H19I), C28'(H28A,H28B,H28C), C1'C(H1'D,
 H1'E,H1'F), C301(H30A,H30B,H30C), C1A(H1AA,H1AB,H1AC), C2'B(H2'B,H2'D,H2'E),
 C77(H77A,H162,H77B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.9132(2) 0.25073(10) 0.62870(11) 0.0437(8) Uani 1 1 d . . . . .
N18 N 0.3895(2) 0.35456(10) 0.73131(12) 0.0444(8) Uani 1 1 d . . . . .
N10 N 0.6574(2) 0.34520(10) 0.70197(11) 0.0449(8) Uani 1 1 d . . . . .
N1 N 0.8442(2) -0.02118(11) 0.46962(12) 0.0463(8) Uani 1 1 d . . . . .
N4 N 0.8451(2) 0.21146(11) 0.67807(11) 0.0457(8) Uani 1 1 d . . . . .
N9 N 0.6434(2) 0.25706(10) 0.65451(11) 0.0451(8) Uani 1 1 d . . . . .
N8 N 0.7093(2) 0.31477(10) 0.62296(11) 0.0438(8) Uani 1 1 d . . . . .
N19 N 0.4390(3) 0.44196(11) 0.77163(12) 0.0478(8) Uani 1 1 d . . . . .
N20 N 0.4694(2) 0.39976(11) 0.68986(12) 0.0462(8) Uani 1 1 d . . . . .
N5 N 0.8751(3) 0.30081(11) 0.70743(12) 0.0484(8) Uani 1 1 d . . . . .
N2 N 0.7981(3) 0.11280(11) 0.41434(12) 0.0498(8) Uani 1 1 d . . . . .
N7 N 0.8234(2) 0.58956(11) 0.69958(12) 0.0477(8) Uani 1 1 d . . . . .
N16 N 0.1982(3) 0.41705(12) 0.72461(14) 0.0522(9) Uani 1 1 d . . . . .
N24 N 0.4015(2) 0.12961(11) 0.52375(12) 0.0467(8) Uani 1 1 d . . . . .
N15 N 0.1557(2) 0.32874(12) 0.68762(13) 0.0499(8) Uani 1 1 d . . . . .
N17 N 0.2292(3) 0.37213(12) 0.64303(14) 0.0531(9) Uani 1 1 d . . . . .
N14 N -0.0076(3) 0.41180(12) 0.93422(13) 0.0538(9) Uani 1 1 d . . . . .
N23 N 0.1920(3) 0.14100(11) 0.44059(13) 0.0503(8) Uani 1 1 d . . . . .
N22 N 0.5847(3) 0.67356(12) 0.76411(13) 0.0551(9) Uani 1 1 d . . . . .
N13 N 0.2392(3) 0.35658(13) 0.95335(14) 0.0638(10) Uani 1 1 d . . . . .
C176 C 0.8794(3) 0.21022(13) 0.63712(13) 0.0406(9) Uani 1 1 d . . . . .
N6 N 1.0181(3) 0.47772(12) 0.59311(14) 0.0621(10) Uani 1 1 d . . . . .
C42 C 0.4282(3) 0.30975(13) 0.64950(14) 0.0446(9) Uani 1 1 d . . . . .
C41 C 0.4284(3) 0.35717(12) 0.69252(14) 0.0424(9) Uani 1 1 d . . . . .
C139 C 0.6828(3) 0.26824(13) 0.61989(14) 0.0417(9) Uani 1 1 d . . . . .
C142 C 0.6690(3) 0.13852(13) 0.52046(14) 0.0456(9) Uani 1 1 d . . . . .
H142 H 0.6406 0.1052 0.5136 0.055 Uiso 1 1 calc R U . . .
C143 C 0.7223(3) 0.14792(12) 0.48689(14) 0.0437(9) Uani 1 1 d . . . . .
C140 C 0.6960(3) 0.22631(12) 0.57372(13) 0.0416(9) Uani 1 1 d . . . . .
C45 C 0.4336(3) 0.21932(12) 0.56954(14) 0.0431(9) Uani 1 1 d . . . . .
C170 C 0.8795(3) 0.06880(13) 0.51827(14) 0.0446(9) Uani 1 1 d . . . . .
C212 C 0.7259(3) 0.40374(13) 0.66759(14) 0.0427(9) Uani 1 1 d . . . . .
C44 C 0.3884(3) 0.21939(13) 0.60960(15) 0.0472(10) Uani 1 1 d . . . . .
H44 H 0.3588 0.1886 0.6097 0.057 Uiso 1 1 calc R U . . .
C172 C 0.8381(3) 0.11583(13) 0.59891(14) 0.0447(9) Uani 1 1 d . . . . .
H172 H 0.8104 0.1166 0.6274 0.054 Uiso 1 1 calc R U . . .
C141 C 0.6565(3) 0.17731(12) 0.56411(14) 0.0448(9) Uani 1 1 d . . . . .
H141 H 0.6210 0.1703 0.5873 0.054 Uiso 1 1 calc R U . . .
C166 C 0.8497(3) -0.05982(12) 0.42307(14) 0.0419(9) Uani 1 1 d . . . . .
C174 C 0.9235(3) 0.15840(13) 0.55547(14) 0.0447(9) Uani 1 1 d . . . . .
H174 H 0.9541 0.1884 0.5541 0.054 Uiso 1 1 calc R U . . .
C179 C 0.9414(3) 0.34143(13) 0.65704(14) 0.0458(9) Uani 1 1 d . . . . .
C46 C 0.4761(3) 0.26508(13) 0.56986(14) 0.0459(9) Uani 1 1 d . . . . .
H46 H 0.5075 0.2655 0.5428 0.055 Uiso 1 1 calc R U . . .
C177 C 0.9083(3) 0.29543(13) 0.66523(14) 0.0443(9) Uani 1 1 d . . . . .
C214 C 0.7640(3) 0.49270(13) 0.71076(14) 0.0444(9) Uani 1 1 d . . . . .
H214 H 0.7691 0.5215 0.7403 0.053 Uiso 1 1 calc R U . . .
C173 C 0.8799(3) 0.16059(13) 0.59676(13) 0.0408(9) Uani 1 1 d . . . . .
C48 C 0.4419(3) 0.17261(12) 0.52771(14) 0.0421(9) Uani 1 1 d . . . . .
H48 H 0.4786 0.1744 0.5027 0.051 Uiso 1 1 calc R U . . .
C138 C 0.6320(3) 0.29692(12) 0.69473(13) 0.0421(9) Uani 1 1 d . . . . .
C49 C 0.4165(3) 0.08582(13) 0.48324(14) 0.0437(9) Uani 1 1 d . . . . .
C202 C 0.8871(3) 0.71604(13) 0.66365(14) 0.0448(9) Uani 1 1 d . . . . .
C171 C 0.8370(3) 0.07042(13) 0.55984(14) 0.0452(9) Uani 1 1 d . . . . .
H171 H 0.8073 0.0403 0.5612 0.054 Uiso 1 1 calc R U . . .
C116 C 0.3593(3) 0.39763(14) 0.81541(15) 0.0470(9) Uani 1 1 d . . . . .
C175 C 0.9224(3) 0.11326(13) 0.51689(15) 0.0475(10) Uani 1 1 d . . . . .
H175 H 0.9515 0.1124 0.4888 0.057 Uiso 1 1 calc R U . . .
C209 C 0.7872(3) 0.49839(13) 0.66800(14) 0.0433(9) Uani 1 1 d . . . . .
O3'B O 0.7571(3) 0.62872(14) 0.50679(17) 0.0948(12) Uani 1 1 d . . . . .
C144 C 0.7625(3) 0.19761(13) 0.49732(14) 0.0451(9) Uani 1 1 d . . . . .
H144 H 0.7992 0.2046 0.4746 0.054 Uiso 1 1 calc R U . . .
C47 C 0.4727(3) 0.30942(13) 0.60910(14) 0.0446(9) Uani 1 1 d . . . . .
H47 H 0.5012 0.3402 0.6086 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3861(3) 0.26386(13) 0.64931(15) 0.0466(9) Uani 1 1 d . . . . .
H43 H 0.3559 0.2633 0.6767 0.056 Uiso 1 1 calc R U . . .
C37 C 0.5125(3) 0.49008(13) 0.72986(14) 0.0489(10) Uani 1 1 d . . . . .
C169 C 0.8778(3) 0.02246(14) 0.47410(15) 0.0487(10) Uani 1 1 d . . . . .
H169 H 0.9042 0.0258 0.4468 0.058 Uiso 1 1 calc R U . . .
C119 C 0.3969(3) 0.39803(13) 0.77063(14) 0.0463(9) Uani 1 1 d . . . . .
C147 C 0.8015(3) 0.07407(13) 0.36809(14) 0.0462(10) Uani 1 1 d . . . . .
C81 C 0.1881(3) 0.28200(14) 0.60482(15) 0.0480(10) Uani 1 1 d . . . . .
C253 C 0.3426(3) -0.05065(12) 0.31614(15) 0.0462(10) Uani 1 1 d . . . . .
H253 H 0.3107 -0.0402 0.3448 0.055 Uiso 1 1 calc R U . . .
C40 C 0.4720(3) 0.44099(12) 0.73025(14) 0.0442(9) Uani 1 1 d . . . . .
N11 N 0.4296(4) 0.19861(13) 0.83197(14) 0.0738(13) Uani 1 1 d . . . . .
C70 C 0.1889(3) 0.09426(14) 0.40065(15) 0.0478(10) Uani 1 1 d . . . . .
C135 C 0.5847(3) 0.28506(13) 0.73295(14) 0.0460(9) Uani 1 1 d . . . . .
C216 C 0.8449(3) 0.25834(13) 0.71287(14) 0.0460(9) Uani 1 1 d . . . . .
C215 C 0.6961(3) 0.35184(13) 0.66463(14) 0.0440(9) Uani 1 1 d . . . . .
C74 C 0.1846(3) 0.19068(14) 0.52460(15) 0.0471(9) Uani 1 1 d . . . . .
C59 C 0.4337(3) -0.05954(12) 0.31964(15) 0.0480(10) Uani 1 1 d . . . . .
C39 C 0.5732(3) 0.54071(13) 0.68764(15) 0.0475(9) Uani 1 1 d . . . . .
H39 H 0.5926 0.5430 0.6586 0.057 Uiso 1 1 calc R U . . .
C80 C 0.1916(3) 0.33004(14) 0.64754(16) 0.0499(10) Uani 1 1 d . . . . .
C213 C 0.7342(3) 0.44617(13) 0.71031(14) 0.0446(9) Uani 1 1 d . . . . .
H213 H 0.7190 0.4429 0.7396 0.053 Uiso 1 1 calc R U . . .
C197 C 0.9577(3) 0.76144(13) 0.56644(16) 0.0513(10) Uani 1 1 d . . . . .
H197 H 0.9183 0.7865 0.5699 0.062 Uiso 1 1 calc R U . . .
C146 C 0.7364(3) 0.10730(13) 0.44159(15) 0.0488(10) Uani 1 1 d . . . . .
H146 H 0.6985 0.0758 0.4320 0.059 Uiso 1 1 calc R U . . .
C34 C 1.0247(3) 0.70604(13) 0.59572(15) 0.0465(10) Uani 1 1 d . . . . .
H34 H 1.0316 0.6930 0.6201 0.056 Uiso 1 1 calc R U . . .
C115 C 0.3219(3) 0.35294(14) 0.81806(16) 0.0526(10) Uani 1 1 d . . . . .
H115 H 0.3185 0.3223 0.7903 0.063 Uiso 1 1 calc R U . . .
C55 C 0.5773(3) 0.58421(13) 0.72978(15) 0.0509(10) Uani 1 1 d . . . . .
C56 C 0.4795(3) -0.05224(13) 0.36915(15) 0.0490(10) Uani 1 1 d . . . . .
C54 C 0.4469(3) 0.08508(13) 0.43959(15) 0.0517(11) Uani 1 1 d . . . . .
H54 H 0.4557 0.1155 0.4344 0.062 Uiso 1 1 calc R U . . .
C194 C 1.0748(3) 0.68855(13) 0.55544(15) 0.0460(9) Uani 1 1 d . . . . .
C52 C 0.4523(3) -0.00508(13) 0.40898(14) 0.0446(9) Uani 1 1 d . . . . .
C136 C 0.5694(3) 0.32191(13) 0.77694(14) 0.0484(10) Uani 1 1 d . . . . .
H136 H 0.5899 0.3563 0.7838 0.058 Uiso 1 1 calc R U . . .
N12 N 0.6576(3) 0.24764(15) 0.90414(15) 0.0707(11) Uani 1 1 d . . . . .
C73 C 0.1817(3) 0.14231(14) 0.48280(16) 0.0505(10) Uani 1 1 d . . . . .
H73 H 0.1719 0.1116 0.4876 0.061 Uiso 1 1 calc R U . . .
C208 C 0.8167(3) 0.54641(13) 0.66487(15) 0.0469(9) Uani 1 1 d . . . . .
H208 H 0.8325 0.5456 0.6341 0.056 Uiso 1 1 calc R U . . .
C207 C 0.9258(3) 0.71443(13) 0.70599(14) 0.0467(10) Uani 1 1 d . . . . .
H207 H 0.9675 0.7423 0.7272 0.056 Uiso 1 1 calc R U . . .
C167 C 0.9288(3) -0.06332(15) 0.39840(15) 0.0528(10) Uani 1 1 d . . . . .
H167 H 0.9829 -0.0407 0.4136 0.063 Uiso 1 1 calc R U . . .
C180 C 0.9660(3) 0.33875(14) 0.61191(15) 0.0503(10) Uani 1 1 d . . . . .
H180 H 0.9639 0.3067 0.5861 0.060 Uiso 1 1 calc R U . . .
C78 C 0.2259(3) 0.28074(14) 0.56218(16) 0.0522(10) Uani 1 1 d . . . . .
H78 H 0.2541 0.3111 0.5606 0.063 Uiso 1 1 calc R U . . .
C1 C 0.2302(3) 0.41452(15) 0.68296(18) 0.0552(11) Uani 1 1 d . . . . .
C198 C 0.9648(3) 0.74183(13) 0.60211(15) 0.0471(10) Uani 1 1 d . . . . .
C75 C 0.1499(3) 0.19194(14) 0.56761(16) 0.0491(10) Uani 1 1 d . . . . .
H75 H 0.1260 0.1613 0.5700 0.059 Uiso 1 1 calc R U . . .
C82 C 0.1608(3) 0.37330(14) 0.72512(16) 0.0503(10) Uani 1 1 d . . . . .
C90 C -0.0517(3) 0.40471(14) 0.97271(15) 0.0519(10) Uani 1 1 d . . . . .
C148 C 0.7227(3) 0.05090(14) 0.33807(15) 0.0520(10) Uani 1 1 d . . . . .
H148 H 0.6641 0.0583 0.3497 0.062 Uiso 1 1 calc R U . . .
C69 C 0.2441(3) 0.09221(14) 0.36337(16) 0.0524(10) Uani 1 1 d . . . . .
H69 H 0.2814 0.1219 0.3653 0.063 Uiso 1 1 calc R U . . .
C137 C 0.5246(3) 0.30877(14) 0.81079(15) 0.0501(10) Uani 1 1 d . . . . .
H137 H 0.5152 0.3343 0.8410 0.060 Uiso 1 1 calc R U . . .
C165 C 0.7734(3) -0.09512(13) 0.40126(16) 0.0507(10) Uani 1 1 d . . . . .
H165 H 0.7201 -0.0955 0.4185 0.061 Uiso 1 1 calc R U . . .
C182 C 0.9980(3) 0.42913(13) 0.64161(16) 0.0518(11) Uani 1 1 d . . . . .
C205 C 0.8449(3) 0.63197(13) 0.68732(13) 0.0426(9) Uani 1 1 d . . . . .
C122 C 0.8867(3) 0.06210(14) 0.35102(15) 0.0531(10) Uani 1 1 d . . . . .
H122 H 0.9416 0.0778 0.3713 0.064 Uiso 1 1 calc R U . . .
C199 C 0.9113(3) 0.76005(13) 0.64753(15) 0.0486(10) Uani 1 1 d . . . . .
C145 C 0.7494(3) 0.23604(13) 0.53986(14) 0.0467(10) Uani 1 1 d . . . . .
H145 H 0.7767 0.2694 0.5463 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6098(3) 0.87864(14) 0.73503(16) 0.0519(10) Uani 1 1 d . . . . .
C195 C 1.0646(3) 0.70862(14) 0.52093(15) 0.0517(10) Uani 1 1 d . . . . .
H195 H 1.0979 0.6973 0.4928 0.062 Uiso 1 1 calc R U . . .
C68 C 0.2461(3) 0.04861(14) 0.32402(15) 0.0517(10) Uani 1 1 d . . . . .
H68 H 0.2865 0.0483 0.2998 0.062 Uiso 1 1 calc R U . . .
C113 C 0.2934(3) 0.39682(15) 0.90163(15) 0.0516(10) Uani 1 1 d . . . . .
C63 C 0.2961(3) -0.05620(13) 0.27319(15) 0.0504(10) Uani 1 1 d . . . . .
C38 C 0.5412(3) 0.49423(13) 0.68792(15) 0.0464(9) Uani 1 1 d . . . . .
H38 H 0.5388 0.4648 0.6590 0.056 Uiso 1 1 calc R U . . .
C87 C 0.0894(3) 0.41958(15) 0.85284(16) 0.0561(11) Uani 1 1 d . . . . .
H87 H 0.0930 0.4504 0.8804 0.067 Uiso 1 1 calc R U . . .
C83 C 0.1209(3) 0.37432(14) 0.76983(16) 0.0520(10) Uani 1 1 d . . . . .
C244 C 0.8912(3) 0.02720(15) 0.30443(15) 0.0544(11) Uani 1 1 d . . . . .
H244 H 0.9497 0.0183 0.2936 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6032(3) 0.63436(14) 0.72913(15) 0.0521(10) Uani 1 1 d . . . . .
H33 H 0.6337 0.6376 0.7028 0.062 Uiso 1 1 calc R U . . .
C218 C 0.8091(3) 0.26284(15) 0.75867(15) 0.0519(10) Uani 1 1 d . . . . .
C76 C 0.1496(3) 0.23667(14) 0.60669(16) 0.0504(10) Uani 1 1 d . . . . .
H76 H 0.1230 0.2367 0.6352 0.060 Uiso 1 1 calc R U . . .
C103 C 0.0490(3) 0.37415(15) 1.15128(15) 0.0548(11) Uani 1 1 d . . . . .
C23 C 0.5900(3) 0.83833(13) 0.69072(16) 0.0508(10) Uani 1 1 d . . . . .
H23 H 0.6224 0.8100 0.6845 0.061 Uiso 1 1 calc R U . . .
C30 C 0.6114(3) 0.72216(13) 0.76455(14) 0.0503(10) Uani 1 1 d . . . . .
N21 N 0.4063(4) 0.60565(16) 0.63910(19) 0.0824(14) Uani 1 1 d . . . . .
C132 C 0.4926(3) 0.25848(14) 0.80151(15) 0.0528(11) Uani 1 1 d . . . . .
C211 C 0.7485(3) 0.40889(14) 0.62476(15) 0.0506(10) Uani 1 1 d . . . . .
H211 H 0.7432 0.3800 0.5952 0.061 Uiso 1 1 calc R U . . .
C79 C 0.2226(3) 0.23588(15) 0.52245(16) 0.0508(10) Uani 1 1 d . . . . .
H79 H 0.2465 0.2358 0.4934 0.061 Uiso 1 1 calc R U . . .
C67 C 0.1899(3) 0.00422(14) 0.31847(16) 0.0502(10) Uani 1 1 d . . . . .
C203 C 0.8252(3) 0.67506(14) 0.63438(16) 0.0508(10) Uani 1 1 d . . . . .
H203 H 0.7967 0.6755 0.6057 0.061 Uiso 1 1 calc R U . . .
C243 C -0.0229(3) 0.37116(15) 1.11927(15) 0.0541(11) Uani 1 1 d . . . . .
H243 H -0.0197 0.3516 1.0858 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5057(3) 0.78899(14) 0.60832(15) 0.0508(10) Uani 1 1 d . . . . .
C71 C 0.1306(3) 0.05071(15) 0.39535(17) 0.0562(11) Uani 1 1 d . . . . .
H71 H 0.0905 0.0513 0.4198 0.067 Uiso 1 1 calc R U . . .
C72 C 0.1307(3) 0.00672(15) 0.35463(16) 0.0561(11) Uani 1 1 d . . . . .
H72 H 0.0897 -0.0223 0.3513 0.067 Uiso 1 1 calc R U . . .
C210 C 0.7784(3) 0.45579(14) 0.62535(15) 0.0522(10) Uani 1 1 d . . . . .
H210 H 0.7932 0.4590 0.5960 0.063 Uiso 1 1 calc R U . . .
C183 C 0.9471(3) 0.38913(13) 0.69523(15) 0.0519(11) Uani 1 1 d . . . . .
H183 H 0.9308 0.3920 0.7265 0.062 Uiso 1 1 calc R U . . .
C18 C 0.5260(3) 0.83661(14) 0.65493(16) 0.0494(10) Uani 1 1 d . . . . .
C53 C 0.4643(3) 0.04078(13) 0.40379(15) 0.0516(10) Uani 1 1 d . . . . .
H53 H 0.4854 0.0416 0.3744 0.062 Uiso 1 1 calc R U . . .
C184 C 0.9767(3) 0.43178(14) 0.68672(16) 0.0567(12) Uani 1 1 d . . . . .
H184 H 0.9825 0.4638 0.7128 0.068 Uiso 1 1 calc R U . . .
C101 C -0.0327(4) 0.42620(16) 1.21543(16) 0.0602(12) Uani 1 1 d . . . . .
H101 H -0.0366 0.4450 1.2490 0.072 Uiso 1 1 calc R U . . .
C93 C -0.1369(3) 0.39433(15) 1.05200(16) 0.0540(10) Uani 1 1 d . . . . .
C206 C 0.9046(3) 0.67286(13) 0.71777(14) 0.0487(10) Uani 1 1 d . . . . .
H206 H 0.9313 0.6726 0.7469 0.058 Uiso 1 1 calc R U . . .
C114 C 0.2895(3) 0.35228(15) 0.86067(17) 0.0559(11) Uani 1 1 d . . . . .
H114 H 0.2645 0.3212 0.8620 0.067 Uiso 1 1 calc R U . . .
C64 C 0.1975(3) -0.04398(15) 0.27368(15) 0.0539(11) Uani 1 1 d . . . . .
C204 C 0.8043(3) 0.63416(14) 0.64583(16) 0.0525(10) Uani 1 1 d . . . . .
H204 H 0.7612 0.6068 0.6251 0.063 Uiso 1 1 calc R U . . .
C51 C 0.4181(3) -0.00430(14) 0.45160(16) 0.0554(11) Uani 1 1 d . . . . .
H51 H 0.4071 -0.0349 0.4563 0.066 Uiso 1 1 calc R U . . .
C86 C 0.0480(3) 0.37516(15) 0.85532(17) 0.0559(11) Uani 1 1 d . . . . .
C181 C 0.9933(3) 0.38154(14) 0.60385(16) 0.0530(10) Uani 1 1 d . . . . .
H181 H 1.0090 0.3788 0.5726 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6581(3) 0.82149(14) 0.77215(14) 0.0521(11) Uani 1 1 d . . . . .
C117 C 0.3608(3) 0.44222(14) 0.85568(15) 0.0504(10) Uani 1 1 d . . . . .
H117 H 0.3844 0.4733 0.8539 0.061 Uiso 1 1 calc R U . . .
C31 C 0.6993(3) 0.73810(14) 0.75658(15) 0.0539(11) Uani 1 1 d . . . . .
H31 H 0.7440 0.7153 0.7482 0.065 Uiso 1 1 calc R U . . .
C150 C 0.8122(3) 0.00454(13) 0.27271(15) 0.0492(10) Uani 1 1 d . . . . .
C112 C 0.2619(4) 0.39667(16) 0.94741(16) 0.0616(12) Uani 1 1 d . . . . .
H112 H 0.2586 0.4280 0.9735 0.074 Uiso 1 1 calc R U . . .
C95 C -0.0332(3) 0.44190(14) 1.01905(15) 0.0550(11) Uani 1 1 d . . . . .
H95 H 0.0082 0.4713 1.0241 0.066 Uiso 1 1 calc R U . . .
C88 C 0.1249(3) 0.41914(14) 0.81085(17) 0.0561(11) Uani 1 1 d . . . . .
H88 H 0.1526 0.4498 0.8097 0.067 Uiso 1 1 calc R U . . .
C91 C -0.1162(3) 0.36307(15) 0.96617(16) 0.0580(11) Uani 1 1 d . . . . .
H91 H -0.1315 0.3376 0.9347 0.070 Uiso 1 1 calc R U . . .
C196 C 1.0070(3) 0.74483(15) 0.52649(16) 0.0543(11) Uani 1 1 d . . . . .
H196 H 1.0015 0.7583 0.5024 0.065 Uiso 1 1 calc R U . . .
C50 C 0.3996(3) 0.04005(14) 0.48752(16) 0.0559(11) Uani 1 1 d . . . . .
H50 H 0.3746 0.0389 0.5160 0.067 Uiso 1 1 calc R U . . .
C190 C 1.1090(3) 0.61035(14) 0.56965(16) 0.0510(10) Uani 1 1 d . . . . .
C94 C -0.0739(3) 0.43671(15) 1.05758(16) 0.0583(12) Uani 1 1 d . . . . .
H94 H -0.0592 0.4625 1.0890 0.070 Uiso 1 1 calc R U . . .
C102 C 0.0439(4) 0.40241(14) 1.20019(15) 0.0549(11) Uani 1 1 d . . . . .
H102 H 0.0930 0.4053 1.2230 0.066 Uiso 1 1 calc R U . . .
C131 C 0.4452(3) 0.24436(14) 0.83724(15) 0.0541(11) Uani 1 1 d . . . . .
H131 H 0.4257 0.2698 0.8649 0.065 Uiso 1 1 calc R U . . .
C163 C 0.8522(4) -0.13237(14) 0.32855(15) 0.0609(13) Uani 1 1 d . . . . .
C246 C 0.1592(4) 0.34809(16) 1.08498(16) 0.0018(12) Uani 0.395(6) 1 d . . P A 2
C29 C 0.5470(4) 0.75603(15) 0.77706(16) 0.0586(11) Uani 1 1 d . . . . .
H29 H 0.4868 0.7457 0.7836 0.070 Uiso 1 1 calc R U . . .
C164 C 0.7749(4) -0.13018(13) 0.35393(16) 0.0568(12) Uani 1 1 d . . . . .
H164 H 0.7211 -0.1532 0.3388 0.068 Uiso 1 1 calc R U . . .
C185 C 1.0238(3) 0.47590(15) 0.63358(18) 0.0591(12) Uani 1 1 d . . . . .
H185 H 1.0457 0.5059 0.6607 0.071 Uiso 1 1 calc R U . . .
C36 C 0.5185(4) 0.53360(14) 0.77224(15) 0.0610(13) Uani 1 1 d . . . . .
H36 H 0.5002 0.5313 0.8015 0.073 Uiso 1 1 calc R U . . .
C17 C 0.5905(3) 0.78505(15) 0.57835(16) 0.0557(11) Uani 1 1 d . . . . .
H17A H 0.6028 0.8154 0.5714 0.083 Uiso 1 1 calc R U . . .
H17B H 0.5783 0.7554 0.5478 0.083 Uiso 1 1 calc R U . . .
H17C H 0.6442 0.7818 0.5968 0.083 Uiso 1 1 calc R U . . .
C118 C 0.3285(4) 0.44196(15) 0.89831(16) 0.0592(12) Uani 1 1 d . . . . .
H118 H 0.3303 0.4728 0.9257 0.071 Uiso 1 1 calc R U . . .
C89 C 0.0078(4) 0.37327(15) 0.89842(17) 0.0627(12) Uani 1 1 d . . . . .
H89 H -0.0078 0.3412 0.8997 0.075 Uiso 1 1 calc R U . . .
C99 C -0.1002(4) 0.39563(16) 1.13389(16) 0.0577(11) Uani 1 1 d . . . . .
C154 C 0.8676(3) -0.07544(14) 0.21615(14) 0.0521(11) Uani 1 1 d . . . . .
C24 C 0.6772(4) 0.87529(14) 0.77333(17) 0.0584(12) Uani 1 1 d . . . . .
C149 C 0.7282(3) 0.01663(14) 0.29067(16) 0.0552(11) Uani 1 1 d . . . . .
H149 H 0.6731 0.0013 0.2704 0.066 Uiso 1 1 calc R U . . .
C151 C 0.8207(4) -0.02938(14) 0.21989(14) 0.0563(12) Uani 1 1 d . . . . .
C62 C 0.4787(4) -0.07578(15) 0.27793(17) 0.0590(12) Uani 1 1 d . . . . .
H62 H 0.5408 -0.0822 0.2792 0.071 Uiso 1 1 calc R U . . .
C124 C 0.2823(4) 0.15599(17) 0.93217(16) 0.0638(13) Uani 1 1 d . . . . .
C28 C 0.5701(4) 0.80469(15) 0.78005(16) 0.0563(11) Uani 1 1 d . . . . .
H28 H 0.5247 0.8271 0.7877 0.068 Uiso 1 1 calc R U . . .
C191 C 1.1455(3) 0.65231(15) 0.55248(17) 0.0558(11) Uani 1 1 d . . . . .
C109 C 0.2129(3) 0.35685(15) 0.99909(16) 0.0570(11) Uani 1 1 d . . . . .
C32 C 0.7228(3) 0.78764(14) 0.76083(15) 0.0517(10) Uani 1 1 d . . . . .
H32 H 0.7839 0.7984 0.7559 0.062 Uiso 1 1 calc R U . . .
C223 C 0.8070(4) 0.31097(16) 0.79541(16) 0.0604(12) Uani 1 1 d . . . . .
H223 H 0.8318 0.3401 0.7905 0.073 Uiso 1 1 calc R U . . .
C66 C 0.1327(3) -0.08981(15) 0.27366(16) 0.0576(11) Uani 1 1 d . . . . .
H66A H 0.1401 -0.1197 0.2447 0.086 Uiso 1 1 calc R U . . .
H66B H 0.0687 -0.0828 0.2735 0.086 Uiso 1 1 calc R U . . .
H66C H 0.1484 -0.0960 0.3027 0.086 Uiso 1 1 calc R U . . .
C58 C 0.4487(4) -0.10012(13) 0.37872(17) 0.0617(12) Uani 1 1 d . . . . .
H58A H 0.3815 -0.1043 0.3796 0.092 Uiso 1 1 calc R U . . .
H58B H 0.4778 -0.0967 0.4098 0.092 Uiso 1 1 calc R U . . .
H58C H 0.4671 -0.1296 0.3528 0.092 Uiso 1 1 calc R U . . .
C21 C 0.5654(4) 0.92100(15) 0.74185(17) 0.0587(12) Uani 1 1 d . . . . .
H21 H 0.5775 0.9499 0.7713 0.070 Uiso 1 1 calc R U . . .
C2 C 0.2712(3) 0.46318(16) 0.68101(19) 0.0589(12) Uani 1 1 d . . . . .
C16 C 0.4213(3) 0.78963(16) 0.57708(17) 0.0578(11) Uani 1 1 d . . . . .
H16G H 0.3673 0.7940 0.5962 0.087 Uiso 1 1 calc R U . . .
H16H H 0.4098 0.7577 0.5487 0.087 Uiso 1 1 calc R U . . .
H16I H 0.4328 0.8176 0.5664 0.087 Uiso 1 1 calc R U . . .
C168 C 0.9301(4) -0.09918(16) 0.35194(16) 0.0592(12) Uani 1 1 d . . . . .
H168 H 0.9854 -0.1010 0.3359 0.071 Uiso 1 1 calc R U . . .
C84 C 0.0794(4) 0.33046(15) 0.77247(18) 0.0658(13) Uani 1 1 d . . . . .
H84 H 0.0750 0.2998 0.7447 0.079 Uiso 1 1 calc R U . . .
C159 C 0.8477(4) -0.09947(14) 0.24718(15) 0.0563(12) Uani 1 1 d . . . . .
H159 H 0.8087 -0.0855 0.2724 0.068 Uiso 1 1 calc R U . . .
C20 C 0.5049(4) 0.92114(16) 0.70650(18) 0.0629(12) Uani 1 1 d . . . . .
H20 H 0.4769 0.9507 0.7114 0.075 Uiso 1 1 calc R U . . .
C12 C 0.4858(4) 0.74201(15) 0.62043(17) 0.0607(10) Uani 1 1 d . U . . .
C200 C 0.9722(4) 0.80483(14) 0.68740(17) 0.0584(12) Uani 1 1 d . . . . .
H20A H 0.9398 0.8164 0.7171 0.088 Uiso 1 1 calc R U . . .
H20B H 0.9847 0.8325 0.6764 0.088 Uiso 1 1 calc R U . . .
H20C H 1.0305 0.7939 0.6939 0.088 Uiso 1 1 calc R U . . .
C100 C -0.1038(4) 0.42342(16) 1.18315(16) 0.0603(12) Uani 1 1 d . . . . .
H100 H -0.1555 0.4405 1.1945 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4830(3) 0.87931(15) 0.66347(18) 0.0590(12) Uani 1 1 d . . . . .
H19 H 0.4387 0.8799 0.6399 0.071 Uiso 1 1 calc R U . . .
C187 C 1.0472(3) 0.52442(15) 0.58798(17) 0.0584(11) Uani 1 1 d . . . . .
C7 C 0.3008(3) 0.46367(17) 0.6378(2) 0.0660(13) Uani 1 1 d . . . . .
H7 H 0.2960 0.4333 0.6096 0.079 Uiso 1 1 calc R U . . .
C158 C 0.8839(4) -0.14429(14) 0.24251(16) 0.0641(13) Uani 1 1 d . . . . .
C2'D C 0.7465(17) 0.4640(10) 0.8629(8) 0.062(3) Uani 0.540(6) 1 d D U P B 1
C92 C -0.1576(4) 0.35868(17) 1.00504(16) 0.0609(12) Uani 1 1 d . . . . .
H92 H -0.2020 0.3303 0.9996 0.073 Uiso 1 1 calc R U . . .
C125 C 0.2430(4) 0.18107(16) 0.90766(16) 0.0646(13) Uani 1 1 d . . . . .
H125 H 0.1814 0.1881 0.9129 0.078 Uiso 1 1 calc R U . . .
C155 C 0.9249(3) -0.09634(15) 0.17960(15) 0.0575(11) Uani 1 1 d . . . . .
H155 H 0.9405 -0.0801 0.1582 0.069 Uiso 1 1 calc R U . . .
C127 C 0.3789(4) 0.18593(15) 0.86640(16) 0.0637(13) Uani 1 1 d . . . . .
C221 C 0.7339(4) 0.27553(16) 0.84654(15) 0.0583(11) Uani 1 1 d . . . . .
C35 C 0.5504(4) 0.57949(15) 0.77175(16) 0.0661(14) Uani 1 1 d . . . . .
H35 H 0.5543 0.6088 0.8009 0.079 Uiso 1 1 calc R U . . .
C60 C 0.3439(4) -0.07285(17) 0.23172(17) 0.0664(13) Uani 1 1 d . . . . .
H60 H 0.3144 -0.0775 0.2014 0.080 Uiso 1 1 calc R U . . .
C157 C 0.9388(4) -0.16467(15) 0.20489(16) 0.0652(13) Uani 1 1 d . . . . .
H157 H 0.9624 -0.1954 0.2001 0.078 Uiso 1 1 calc R U . . .
C8'D C 0.6126(15) 0.4402(12) 0.9780(9) 0.059(4) Uani 0.540(6) 1 d D U P B 1
H8'D H 0.6513 0.4347 1.0010 0.071 Uiso 0.540(6) 1 calc R U P B 1
C201 C 0.8198(3) 0.77788(16) 0.63682(19) 0.0621(12) Uani 1 1 d . . . . .
H20D H 0.7852 0.7514 0.6084 0.093 Uiso 1 1 calc R U . . .
H20E H 0.8335 0.8086 0.6305 0.093 Uiso 1 1 calc R U . . .
H20F H 0.7828 0.7850 0.6648 0.093 Uiso 1 1 calc R U . . .
C224 C 0.6876(4) 0.28344(17) 0.89260(17) 0.0640(12) Uani 1 1 d . . . . .
H224 H 0.6809 0.3169 0.9138 0.077 Uiso 1 1 calc R U . . .
C26 C 0.7768(4) 0.88721(15) 0.76148(19) 0.0647(13) Uani 1 1 d . . . . .
H26A H 0.7879 0.8623 0.7297 0.097 Uiso 1 1 calc R U . . .
H26B H 0.8205 0.8859 0.7863 0.097 Uiso 1 1 calc R U . . .
H26C H 0.7852 0.9210 0.7609 0.097 Uiso 1 1 calc R U . . .
C5 C 0.3449(4) 0.55471(17) 0.6790(2) 0.0704(15) Uani 1 1 d . . . . .
C107 C 0.1740(4) 0.39361(18) 1.08128(19) 0.0740(15) Uani 1 1 d . . . . .
H107 H 0.1660 0.4231 1.1085 0.089 Uiso 1 1 calc R U . A 2
C222 C 0.7694(4) 0.31626(16) 0.83856(16) 0.0624(12) Uani 1 1 d . . . . .
H222 H 0.7687 0.3490 0.8629 0.075 Uiso 1 1 calc R U . . .
C225 C 0.6111(4) 0.2606(2) 0.94767(17) 0.0677(13) Uani 1 1 d . . . . .
C65 C 0.1669(4) -0.03527(17) 0.22798(16) 0.0620(12) Uani 1 1 d . . . . .
H65A H 0.2102 -0.0087 0.2248 0.093 Uiso 1 1 calc R U . . .
H65B H 0.1050 -0.0251 0.2310 0.093 Uiso 1 1 calc R U . . .
H65C H 0.1663 -0.0666 0.1993 0.093 Uiso 1 1 calc R U . . .
C85 C 0.0443(4) 0.33017(17) 0.8142(2) 0.0762(15) Uani 1 1 d . . . . .
H85 H 0.0174 0.2993 0.8153 0.091 Uiso 1 1 calc R U . . .
C219 C 0.7735(4) 0.22143(16) 0.76744(16) 0.0669(14) Uani 1 1 d . . . . .
H219 H 0.7749 0.1885 0.7436 0.080 Uiso 1 1 calc R U . . .
C130 C 0.4213(4) 0.15960(17) 0.88986(16) 0.0693(14) Uani 1 1 d . . . . .
H130 H 0.4822 0.1516 0.8837 0.083 Uiso 1 1 calc R U . . .
C57 C 0.5851(3) -0.04598(18) 0.36972(19) 0.0651(12) Uani 1 1 d . . . . .
H57A H 0.6051 -0.0780 0.3489 0.098 Uiso 1 1 calc R U . . .
H57B H 0.6119 -0.0361 0.4029 0.098 Uiso 1 1 calc R U . . .
H57C H 0.6055 -0.0199 0.3577 0.098 Uiso 1 1 calc R U . . .
C10 C 0.4106(4) 0.69889(19) 0.6671(2) 0.0720(13) Uani 1 1 d . U . . .
H10 H 0.3760 0.7006 0.6938 0.086 Uiso 1 1 calc R U . . .
C11 C 0.4349(4) 0.74279(18) 0.65821(19) 0.0717(13) Uani 1 1 d . U . . .
H11 H 0.4155 0.7736 0.6789 0.086 Uiso 1 1 calc R U . . .
C126 C 0.2904(4) 0.19667(16) 0.87518(17) 0.0670(14) Uani 1 1 d . . . . .
H126 H 0.2616 0.2146 0.8592 0.080 Uiso 1 1 calc R U . . .
C3 C 0.2786(4) 0.50751(16) 0.7216(2) 0.0687(14) Uani 1 1 d . . . . .
H3 H 0.2580 0.5067 0.7511 0.082 Uiso 1 1 calc R U . . .
C156 C 0.9591(4) -0.14017(16) 0.17427(17) 0.0640(12) Uani 1 1 d . . . . .
H156 H 0.9978 -0.1541 0.1489 0.077 Uiso 1 1 calc R U . . .
C104 C 0.1294(4) 0.34440(19) 1.13283(18) 0.0720(14) Uani 1 1 d . . . . .
H104 H 0.1458 0.3458 1.1013 0.086 Uiso 0.605(6) 1 calc R U P A 1
C61 C 0.4339(4) -0.08275(19) 0.23421(19) 0.0729(14) Uani 1 1 d . . . . .
H61 H 0.4653 -0.0945 0.2055 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3381(4) 0.50948(19) 0.6362(2) 0.0722(14) Uani 1 1 d . . . . .
H6 H 0.3587 0.5105 0.6069 0.087 Uiso 1 1 calc R U . . .
C134 C 0.5540(4) 0.23528(16) 0.72398(18) 0.0752(16) Uani 1 1 d . . . . .
H134 H 0.5653 0.2096 0.6942 0.090 Uiso 1 1 calc R U . . .
C8 C 0.3821(4) 0.60393(19) 0.6775(2) 0.0727(14) Uani 1 1 d . . . . .
H8 H 0.3872 0.6339 0.7060 0.087 Uiso 1 1 calc R U . . .
C189 C 1.1578(4) 0.59609(19) 0.6000(2) 0.0729(14) Uani 1 1 d . . . . .
H189 H 1.2150 0.6155 0.6151 0.087 Uiso 1 1 calc R U . . .
C108 C 0.2001(4) 0.39832(17) 1.0395(2) 0.0803(17) Uani 1 1 d . . . . .
H108 H 0.2095 0.4309 1.0386 0.096 Uiso 1 1 calc R U . . .
C96 C -0.1792(4) 0.38945(19) 1.09607(18) 0.0689(13) Uani 1 1 d . . . . .
C15' C 0.7254(4) 0.58445(18) 0.5118(2) 0.0725(15) Uani 1 1 d . . . . .
C129 C 0.3720(5) 0.14527(18) 0.92264(17) 0.0735(15) Uani 1 1 d . . . . .
H129 H 0.4006 0.1276 0.9390 0.088 Uiso 1 1 calc R U . . .
C188 C 1.1273(4) 0.55373(19) 0.6100(2) 0.0756(15) Uani 1 1 d . . . . .
H188 H 1.1630 0.5456 0.6323 0.091 Uiso 1 1 calc R U . . .
C4 C 0.3148(4) 0.55260(18) 0.7206(2) 0.0747(15) Uani 1 1 d . . . . .
H4 H 0.3190 0.5825 0.7491 0.090 Uiso 1 1 calc R U . . .
C230 C 0.5570(4) 0.2990(2) 0.96405(19) 0.0785(15) Uani 1 1 d . . . . .
H230 H 0.5518 0.3199 0.9465 0.094 Uiso 1 1 calc R U . . .
C193 C 1.2309(4) 0.68424(18) 0.5831(2) 0.0758(15) Uani 1 1 d . . . . .
H19A H 1.2170 0.6991 0.6171 0.114 Uiso 1 1 calc R U . . .
H19B H 1.2507 0.7112 0.5721 0.114 Uiso 1 1 calc R U . . .
H19C H 1.2803 0.6631 0.5800 0.114 Uiso 1 1 calc R U . . .
C12' C 0.6448(4) 0.49992(19) 0.5261(2) 0.0710(14) Uani 1 1 d . U . . .
C152 C 0.7258(4) -0.04993(17) 0.19178(16) 0.0719(15) Uani 1 1 d . . . . .
H15A H 0.6880 -0.0676 0.2082 0.108 Uiso 1 1 calc R U . . .
H15B H 0.7335 -0.0734 0.1588 0.108 Uiso 1 1 calc R U . . .
H15C H 0.6954 -0.0219 0.1904 0.108 Uiso 1 1 calc R U . . .
C25 C 0.6643(4) 0.91257(15) 0.82510(18) 0.0736(15) Uani 1 1 d . . . . .
H25A H 0.6814 0.9472 0.8277 0.110 Uiso 1 1 calc R U . . .
H25B H 0.7035 0.9060 0.8485 0.110 Uiso 1 1 calc R U . . .
H25C H 0.5996 0.9082 0.8319 0.110 Uiso 1 1 calc R U . . .
C9 C 0.4365(4) 0.65419(18) 0.6376(2) 0.0746(13) Uani 1 1 d . U . . .
C133 C 0.5077(4) 0.22219(15) 0.75706(17) 0.0751(16) Uani 1 1 d . . . . .
H133 H 0.4856 0.1878 0.7495 0.090 Uiso 1 1 calc R U . . .
C1'D C 0.8868(13) 0.4758(8) 0.8253(6) 0.065(4) Uani 0.540(6) 1 d D U P B 1
H1'G H 0.9056 0.4839 0.7978 0.098 Uiso 0.540(6) 1 calc R U P B 1
H1'H H 0.9043 0.4428 0.8214 0.098 Uiso 0.540(6) 1 calc R U P B 1
H1'I H 0.9174 0.5016 0.8554 0.098 Uiso 0.540(6) 1 calc R U P B 1
C220 C 0.7356(4) 0.22745(18) 0.81080(19) 0.0747(15) Uani 1 1 d . . . . .
H220 H 0.7106 0.1986 0.8162 0.090 Uiso 1 1 calc R U . . .
C241 C 0.2360(5) 0.1420(2) 0.97077(18) 0.0826(18) Uani 1 1 d . . . . .
C160 C 0.8596(5) -0.17051(15) 0.27668(18) 0.0849(16) Uani 1 1 d . U . . .
C153 C 0.8738(5) 0.00351(17) 0.19695(18) 0.0819(18) Uani 1 1 d . . . . .
H15D H 0.8440 0.0338 0.2028 0.123 Uiso 1 1 calc R U . . .
H15E H 0.8738 -0.0156 0.1620 0.123 Uiso 1 1 calc R U . . .
H15F H 0.9375 0.0133 0.2114 0.123 Uiso 1 1 calc R U . . .
C226 C 0.6178(5) 0.2309(2) 0.97350(19) 0.0836(16) Uani 1 1 d . . . . .
H226 H 0.6532 0.2035 0.9626 0.100 Uiso 1 1 calc R U . . .
C186 C 0.9965(4) 0.53803(19) 0.5585(2) 0.0859(18) Uani 1 1 d . . . . .
H186 H 0.9387 0.5189 0.5440 0.103 Uiso 1 1 calc R U . . .
C228 C 0.5171(4) 0.2807(3) 1.0314(2) 0.093(2) Uani 1 1 d . . . . .
C252 C 1.0271(4) 0.57948(18) 0.5489(2) 0.0825(17) Uani 1 1 d . . . . .
H252 H 0.9902 0.5874 0.5270 0.099 Uiso 1 1 calc R U . . .
C110 C 0.1996(6) 0.31110(18) 1.00254(19) 0.097(2) Uani 1 1 d . . . . .
H110 H 0.2097 0.2817 0.9757 0.117 Uiso 1 1 calc R U . . .
C235 C 0.3509(4) 0.2145(2) 1.02821(18) 0.0880(19) Uani 1 1 d . . . . .
H235 H 0.3668 0.2216 1.0009 0.106 Uiso 1 1 calc R U . . .
C11' C 0.5998(5) 0.4543(2) 0.5334(2) 0.0871(17) Uani 1 1 d . U . . .
H11' H 0.6365 0.4278 0.5276 0.105 Uiso 0.605(6) 1 calc R U P A 3
H11A H 0.5648 0.4635 0.5610 0.105 Uiso 0.395(6) 1 calc R U P A 4
O1'D O 0.7887(5) 0.4745(2) 0.8272(2) 0.0675(17) Uani 0.540(6) 1 d D U P B 1
C14' C 0.7611(5) 0.5429(2) 0.4952(2) 0.0906(18) Uani 1 1 d . . . . .
H14' H 0.8153 0.5412 0.4783 0.109 Uiso 1 1 calc R U . . .
C97 C -0.2325(4) 0.3366(2) 1.0842(2) 0.0894(19) Uani 1 1 d . . . . .
H97A H -0.2849 0.3308 1.0607 0.134 Uiso 1 1 calc R U . . .
H97B H -0.2549 0.3346 1.1139 0.134 Uiso 1 1 calc R U . . .
H97C H -0.1914 0.3109 1.0704 0.134 Uiso 1 1 calc R U . . .
O278 O 1.2858(5) 0.6867(2) 0.7863(2) 0.0739(18) Uani 0.5 1 d . U P . .
C98 C -0.2454(4) 0.4291(3) 1.1149(2) 0.0936(19) Uani 1 1 d . . . . .
H98A H -0.2102 0.4629 1.1277 0.140 Uiso 1 1 calc R U . . .
H98B H -0.2786 0.4238 1.1408 0.140 Uiso 1 1 calc R U . . .
H98C H -0.2896 0.4260 1.0884 0.140 Uiso 1 1 calc R U . . .
C236 C 0.2854(5) 0.1750(3) 1.02055(19) 0.095(2) Uani 1 1 d . . . . .
C111 C 0.1714(6) 0.30690(19) 1.0451(2) 0.100(2) Uani 1 1 d . . . . .
H111 H 0.1604 0.2744 1.0461 0.120 Uiso 1 1 calc R U . A 2
C227 C 0.5722(5) 0.2412(3) 1.0163(2) 0.097(2) Uani 1 1 d . . . . .
H227 H 0.5785 0.2214 1.0349 0.116 Uiso 1 1 calc R U . . .
C229 C 0.5112(5) 0.3078(3) 1.0043(2) 0.098(2) Uani 1 1 d . . . . .
H229 H 0.4734 0.3341 1.0137 0.117 Uiso 1 1 calc R U . . .
C18' C 0.8413(4) 0.6295(2) 0.4862(2) 0.0888(18) Uani 1 1 d . . . . .
H18A H 0.8363 0.6024 0.4538 0.133 Uiso 1 1 calc R U . . .
H18B H 0.8896 0.6244 0.5065 0.133 Uiso 1 1 calc R U . . .
H18C H 0.8569 0.6621 0.4837 0.133 Uiso 1 1 calc R U . . .
C234 C 0.3964(5) 0.2453(3) 1.07223(19) 0.116(3) Uani 1 1 d . . . . .
C240 C 0.1338(5) 0.1528(3) 0.9728(2) 0.106(2) Uani 1 1 d . . . . .
H24A H 0.1318 0.1887 0.9799 0.159 Uiso 1 1 calc R U . . .
H24B H 0.1056 0.1442 0.9982 0.159 Uiso 1 1 calc R U . . .
H24C H 0.0998 0.1324 0.9415 0.159 Uiso 1 1 calc R U . . .
C17' C 0.6099(5) 0.5436(2) 0.5439(3) 0.107(2) Uani 1 1 d . . . . .
H17' H 0.5567 0.5458 0.5616 0.128 Uiso 1 1 calc R U . . .
C231 C 0.4670(5) 0.2908(3) 1.0797(2) 0.115(3) Uani 1 1 d . . . . .
C162 C 0.9527(6) -0.1981(2) 0.2820(2) 0.0972(18) Uani 1 1 d . U . . .
H16A H 0.9593 -0.2257 0.2511 0.146 Uiso 1 1 calc R U . . .
H16B H 0.9449 -0.2115 0.3073 0.146 Uiso 1 1 calc R U . . .
H16C H 1.0079 -0.1732 0.2908 0.146 Uiso 1 1 calc R U . . .
C277 C 1.2057(7) 0.6862(3) 0.7800(3) 0.0516(15) Uani 0.5 1 d . U P . .
C13' C 0.7200(6) 0.4998(2) 0.5020(3) 0.113(3) Uani 1 1 d . . . . .
H13' H 0.7470 0.4694 0.4888 0.136 Uiso 1 1 calc R U . . .
C106 C 0.2141(5) 0.3636(4) 1.1694(2) 0.122(3) Uani 1 1 d . . . . .
H10A H 0.2390 0.3975 1.1725 0.184 Uiso 1 1 calc R U . . .
H10B H 0.2611 0.3409 1.1580 0.184 Uiso 1 1 calc R U . . .
H10C H 0.1963 0.3646 1.2009 0.184 Uiso 1 1 calc R U . . .
C237 C 0.2580(6) 0.1670(3) 1.0610(2) 0.116(3) Uani 1 1 d . . . . .
H237 H 0.2108 0.1406 1.0582 0.139 Uiso 1 1 calc R U . . .
C276 C 1.1591(6) 0.6596(3) 0.7307(3) 0.0496(18) Uani 0.5 1 d . U P . .
H27A H 1.1770 0.6784 0.7106 0.074 Uiso 0.5 1 calc R U P . .
H27B H 1.0922 0.6570 0.7326 0.074 Uiso 0.5 1 calc R U P . .
H27C H 1.1775 0.6257 0.7162 0.074 Uiso 0.5 1 calc R U P . .
C2'A C 0.5188(6) 0.4463(3) 0.5465(3) 0.062(2) Uani 0.605(6) 1 d D . P A 3
H2'A H 0.4810 0.4726 0.5539 0.074 Uiso 0.605(6) 1 calc R U P A 3
C1'A C 0.4796(6) 0.3981(3) 0.5509(3) 0.062(2) Uani 0.605(6) 1 d D . P A 3
H1'A H 0.4320 0.3797 0.5244 0.093 Uiso 0.605(6) 1 calc R U P A 3
H1'B H 0.4523 0.4061 0.5820 0.093 Uiso 0.605(6) 1 calc R U P A 3
H1'C H 0.5289 0.3772 0.5491 0.093 Uiso 0.605(6) 1 calc R U P A 3
C233 C 0.5444(6) 0.2992(4) 1.1204(2) 0.179(5) Uani 1 1 d . . . . .
H23A H 0.5668 0.2670 1.1154 0.268 Uiso 1 1 calc R U . . .
H23B H 0.5191 0.3124 1.1521 0.268 Uiso 1 1 calc R U . . .
H23C H 0.5954 0.3233 1.1192 0.268 Uiso 1 1 calc R U . . .
C242 C 0.2385(8) 0.0852(2) 0.9584(3) 0.142(4) Uani 1 1 d . . . . .
H24D H 0.2014 0.0653 0.9279 0.214 Uiso 1 1 calc R U . . .
H24E H 0.2132 0.0764 0.9844 0.214 Uiso 1 1 calc R U . . .
H24F H 0.3023 0.0778 0.9551 0.214 Uiso 1 1 calc R U . . .
C232 C 0.4144(6) 0.3384(3) 1.0917(3) 0.148(4) Uani 1 1 d . . . . .
H23D H 0.4583 0.3677 1.0948 0.222 Uiso 1 1 calc R U . . .
H23E H 0.3854 0.3450 1.1222 0.222 Uiso 1 1 calc R U . . .
H23F H 0.3670 0.3320 1.0655 0.222 Uiso 1 1 calc R U . . .
C192 C 1.1708(5) 0.6250(2) 0.5003(2) 0.0808(16) Uani 1 1 d . . . . .
H19D H 1.2170 0.6028 0.4999 0.121 Uiso 1 1 calc R U . . .
H19E H 1.1961 0.6500 0.4878 0.121 Uiso 1 1 calc R U . . .
H19F H 1.1156 0.6050 0.4799 0.121 Uiso 1 1 calc R U . . .
C239 C 0.3686(6) 0.2370(4) 1.1110(3) 0.141(4) Uani 1 1 d . . . . .
H239 H 0.3960 0.2581 1.1423 0.169 Uiso 1 1 calc R U . . .
C238 C 0.3017(7) 0.1986(3) 1.1058(3) 0.135(3) Uani 1 1 d . . . . .
H238 H 0.2842 0.1933 1.1338 0.162 Uiso 1 1 calc R U . . .
C161 C 0.7719(13) -0.2054(4) 0.2565(4) 0.090(2) Uani 0.605(6) 1 d . U P A 1
H16D H 0.7230 -0.1861 0.2531 0.136 Uiso 0.605(6) 1 calc R U P A 1
H16E H 0.7544 -0.2220 0.2785 0.136 Uiso 0.605(6) 1 calc R U P A 1
H16F H 0.7810 -0.2309 0.2248 0.136 Uiso 0.605(6) 1 calc R U P A 1
C14 C 0.4821(7) 0.6531(2) 0.5999(4) 0.146(4) Uani 1 1 d . U . . .
H14 H 0.4967 0.6217 0.5777 0.175 Uiso 1 1 calc R U . . .
C13 C 0.5094(7) 0.6965(2) 0.5916(4) 0.1505(14) Uani 1 1 d . U . . .
H13 H 0.5454 0.6942 0.5652 0.181 Uiso 1 1 calc R U . . .
C105 C 0.0965(6) 0.2881(2) 1.1257(2) 0.111(3) Uani 1 1 d . . . . .
H10D H 0.0686 0.2877 1.1548 0.166 Uiso 1 1 calc R U . . .
H10E H 0.1496 0.2692 1.1201 0.166 Uiso 1 1 calc R U . . .
H10F H 0.0510 0.2726 1.0978 0.166 Uiso 1 1 calc R U . . .
C6'D C 0.7542(15) 0.4520(9) 0.9353(7) 0.057(3) Uani 0.540(6) 1 d D U P B 1
H6'D H 0.7902 0.4494 0.9609 0.069 Uiso 0.540(6) 1 calc R U P B 1
C4'D C 0.6094(18) 0.4470(10) 0.8960(7) 0.060(4) Uani 0.540(6) 1 d D U P B 1
H4'D H 0.5441 0.4395 0.8921 0.073 Uiso 0.540(6) 1 calc R U P B 1
C10' C 0.4871(14) 0.4306(8) 1.0312(6) 0.101(5) Uani 0.540(6) 1 d D U P B 1
H10G H 0.4448 0.3990 1.0183 0.151 Uiso 0.540(6) 1 calc R U P B 1
H10H H 0.4532 0.4584 1.0495 0.151 Uiso 0.540(6) 1 calc R U P B 1
H10I H 0.5362 0.4277 1.0526 0.151 Uiso 0.540(6) 1 calc R U P B 1
C9'D C 0.5310(10) 0.4411(5) 0.9878(5) 0.082(3) Uani 0.540(6) 1 d D U P B 1
H9'D H 0.4904 0.4489 0.9672 0.099 Uiso 0.540(6) 1 calc R U P B 1
O1'B O 0.7813(6) 0.2017(2) 0.3106(3) 0.174(3) Uani 1 1 d . U . . .
C20' C 0.7377(8) 0.1749(4) 0.2622(5) 0.154(3) Uani 1 1 d . U . . .
C21' C 0.7072(9) 0.1273(4) 0.2473(5) 0.172(3) Uani 1 1 d . U . . .
H21' H 0.7141 0.1072 0.2655 0.207 Uiso 1 1 calc R U . . .
C24' C 0.6746(10) 0.1845(5) 0.1942(5) 0.199(4) Uani 1 1 d D U . . .
H24' H 0.6641 0.2071 0.1791 0.239 Uiso 1 1 calc R U . . .
C22' C 0.6596(10) 0.1082(5) 0.1976(6) 0.206(4) Uani 1 1 d D U . . .
H22' H 0.6406 0.0729 0.1836 0.247 Uiso 1 1 calc R U . . .
C25' C 0.7293(10) 0.2073(4) 0.2441(5) 0.188(4) Uani 1 1 d . U . . .
H25' H 0.7540 0.2418 0.2595 0.225 Uiso 1 1 calc R U . . .
C19' C 0.7927(7) 0.1723(4) 0.3361(4) 0.167(3) Uani 1 1 d . U . . .
H19G H 0.8224 0.1431 0.3165 0.250 Uiso 1 1 calc R U . . .
H19H H 0.7325 0.1606 0.3440 0.250 Uiso 1 1 calc R U . . .
H19I H 0.8315 0.1920 0.3660 0.250 Uiso 1 1 calc R U . . .
C23' C 0.6385(13) 0.1334(5) 0.1685(6) 0.257(4) Uani 1 1 d D U . . .
C26' C 0.5868(13) 0.1096(6) 0.1225(6) 0.257(4) Uani 1 1 d D U . . .
H26' H 0.5731 0.0739 0.1081 0.309 Uiso 1 1 calc R U . . .
C27' C 0.5585(14) 0.1369(6) 0.1002(6) 0.257(4) Uani 1 1 d D U . . .
H27' H 0.5759 0.1723 0.1139 0.309 Uiso 1 1 calc R U . . .
C28' C 0.4951(13) 0.1121(5) 0.0502(6) 0.257(4) Uani 1 1 d . U . . .
H28A H 0.5325 0.1110 0.0233 0.386 Uiso 1 1 calc R U . . .
H28B H 0.4450 0.1323 0.0513 0.386 Uiso 1 1 calc R U . . .
H28C H 0.4691 0.0777 0.0453 0.386 Uiso 1 1 calc R U . . .
C16' C 0.6489(6) 0.5856(3) 0.5372(4) 0.132(3) Uani 1 1 d . . . . .
H16' H 0.6222 0.6161 0.5505 0.158 Uiso 1 1 calc R U . . .
C2'C C 0.5970(13) 0.4119(5) 0.5144(7) 0.109(5) Uani 0.395(6) 1 d D U P A 4
H2'C H 0.6268 0.4021 0.4851 0.131 Uiso 0.395(6) 1 calc R U P A 4
C1'C C 0.5565(14) 0.3672(6) 0.5252(7) 0.112(7) Uani 0.395(6) 1 d D U P A 4
H1'D H 0.5470 0.3369 0.4952 0.167 Uiso 0.395(6) 1 calc R U P A 4
H1'E H 0.4974 0.3738 0.5393 0.167 Uiso 0.395(6) 1 calc R U P A 4
H1'F H 0.5991 0.3620 0.5482 0.167 Uiso 0.395(6) 1 calc R U P A 4
C301 C 1.1509(8) 0.7124(3) 0.8181(3) 0.065(2) Uani 0.5 1 d . U P . .
H30A H 1.1160 0.6882 0.8287 0.098 Uiso 0.5 1 calc R U P . .
H30B H 1.1081 0.7297 0.8063 0.098 Uiso 0.5 1 calc R U P . .
H30C H 1.1912 0.7371 0.8454 0.098 Uiso 0.5 1 calc R U P . .
C7'D C 0.8027(7) 0.4611(3) 0.9017(3) 0.0567(19) Uani 0.540(6) 1 d D U P B 1
H7'D H 0.8681 0.4652 0.9034 0.068 Uiso 0.540(6) 1 calc R U P B 1
C3'D C 0.6570(7) 0.4591(3) 0.8620(3) 0.066(2) Uani 0.540(6) 1 d D U P B 1
H3'D H 0.6230 0.4640 0.8371 0.079 Uiso 0.540(6) 1 calc R U P B 1
C5'D C 0.6614(6) 0.4460(3) 0.9383(3) 0.0580(19) Uani 0.540(6) 1 d D U P B 1
C9'B C 0.5654(9) 0.4372(4) 0.9305(4) 0.076(3) Uani 0.460(6) 1 d D . P B 2
H9'B H 0.5002 0.4309 0.9249 0.091 Uiso 0.460(6) 1 calc R U P B 2
C8'B C 0.615(2) 0.4371(17) 0.9725(11) 0.077(8) Uani 0.460(6) 1 d D . P B 2
O2'B O 0.5686(7) 0.4366(3) 1.0102(4) 0.081(3) Uani 0.460(6) 1 d D . P B 2
C7'B C 0.7057(9) 0.4475(3) 0.9793(4) 0.072(4) Uani 0.460(6) 1 d D . P B 2
H7'B H 0.7349 0.4502 1.0091 0.087 Uiso 0.460(6) 1 calc R U P B 2
C1A C 0.4715(13) 0.4317(6) 1.0090(7) 0.092(5) Uani 0.460(6) 1 d D . P B 2
H1AA H 0.4461 0.3969 0.9885 0.138 Uiso 0.460(6) 1 calc R U P B 2
H1AB H 0.4486 0.4546 0.9956 0.138 Uiso 0.460(6) 1 calc R U P B 2
H1AC H 0.4523 0.4400 1.0419 0.138 Uiso 0.460(6) 1 calc R U P B 2
C4'B C 0.6227(16) 0.4476(14) 0.8993(10) 0.081(8) Uani 0.460(6) 1 d D . P B 2
H4'B H 0.5917 0.4514 0.8729 0.097 Uiso 0.460(6) 1 calc R U P B 2
C6'B C 0.7601(17) 0.4546(10) 0.9451(6) 0.056(5) Uani 0.460(6) 1 d D . P B 2
H6'B H 0.8254 0.4602 0.9506 0.067 Uiso 0.460(6) 1 calc R U P B 2
C5'B C 0.7152(8) 0.4534(3) 0.8996(3) 0.061(3) Uani 0.460(6) 1 d D . P B 2
C3'B C 0.7675(11) 0.4627(9) 0.8637(8) 0.050(5) Uani 0.460(6) 1 d D . P B 2
H3'B H 0.7316 0.4655 0.8382 0.060 Uiso 0.460(6) 1 calc R U P B 2
C1'B C 0.8543(9) 0.4678(3) 0.8604(4) 0.064(3) Uani 0.460(6) 1 d D . P B 2
H1'J H 0.8926 0.4645 0.8849 0.077 Uiso 0.460(6) 1 calc R U P B 2
C2'B C 0.9017(17) 0.4788(11) 0.8204(9) 0.075(7) Uani 0.460(6) 1 d D . P B 2
H2'B H 0.8554 0.4754 0.7947 0.113 Uiso 0.460(6) 1 calc R U P B 2
H2'D H 0.9460 0.4548 0.8071 0.113 Uiso 0.460(6) 1 calc R U P B 2
H2'E H 0.9341 0.5132 0.8338 0.113 Uiso 0.460(6) 1 calc R U P B 2
C77 C 0.8642(8) -0.2182(3) 0.2741(4) 0.073(2) Uani 0.395(6) 1 d . U P A 2
H77A H 0.8140 -0.2413 0.2515 0.109 Uiso 0.395(6) 1 calc R U P A 2
H162 H 0.8583 -0.2189 0.3062 0.109 Uiso 0.395(6) 1 calc R U P A 2
H77B H 0.9235 -0.2286 0.2625 0.109 Uiso 0.395(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 C176 1.341(5) . ?
N3 C177 1.348(5) . ?
N18 C41 1.336(5) . ?
N18 C119 1.345(5) . ?
N10 C138 1.339(4) . ?
N10 C215 1.340(5) . ?
N1 C166 1.426(5) . ?
N1 C169 1.262(5) . ?
N4 C176 1.331(5) . ?
N4 C216 1.358(5) . ?
N9 C139 1.332(5) . ?
N9 C138 1.342(5) . ?
N8 C139 1.330(4) . ?
N8 C215 1.334(5) . ?
N19 C119 1.343(5) . ?
N19 C40 1.338(5) . ?
N20 C41 1.346(5) . ?
N20 C40 1.331(5) . ?
N5 C177 1.330(5) . ?
N5 C216 1.334(5) . ?
N2 C147 1.416(5) . ?
N2 C146 1.275(6) . ?
N7 C208 1.274(5) . ?
N7 C205 1.420(5) . ?
N16 C1 1.327(6) . ?
N16 C82 1.332(5) . ?
N24 C48 1.281(5) . ?
N24 C49 1.423(5) . ?
N15 C80 1.339(6) . ?
N15 C82 1.340(5) . ?
N17 C80 1.341(5) . ?
N17 C1 1.344(6) . ?
N14 C90 1.412(6) . ?
N14 C89 1.263(6) . ?
N23 C70 1.417(5) . ?
N23 C73 1.267(5) . ?
N22 C33 1.277(5) . ?
N22 C30 1.416(5) . ?
N13 C112 1.254(5) . ?
N13 C109 1.435(6) . ?
C176 C173 1.482(5) . ?
N6 C185 1.236(6) . ?
N6 C187 1.441(5) . ?
C42 C41 1.479(5) . ?
C42 C47 1.392(6) . ?
C42 C43 1.402(5) . ?
C139 C140 1.485(5) . ?
C142 H142 0.9500 . ?
C142 C143 1.383(6) . ?
C142 C141 1.392(5) . ?
C143 C144 1.406(5) . ?
C143 C146 1.454(6) . ?
C140 C141 1.391(5) . ?
C140 C145 1.395(6) . ?
C45 C44 1.390(6) . ?
C45 C46 1.400(5) . ?
C45 C48 1.469(5) . ?
C170 C171 1.398(6) . ?
C170 C175 1.388(5) . ?
C170 C169 1.477(5) . ?
C212 C215 1.488(5) . ?
C212 C213 1.384(5) . ?
C212 C211 1.396(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.383(5) . ?
C172 H172 0.9500 . ?
C172 C173 1.399(5) . ?
C172 C171 1.383(5) . ?
C141 H141 0.9500 . ?
C166 C167 1.385(6) . ?
C166 C165 1.385(6) . ?
C174 H174 0.9500 . ?
C174 C173 1.394(6) . ?
C174 C175 1.371(5) . ?
C179 C177 1.481(5) . ?
C179 C180 1.388(6) . ?
C179 C183 1.407(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(5) . ?
C214 H214 0.9500 . ?
C214 C209 1.403(5) . ?
C214 C213 1.367(5) . ?
C48 H48 0.9500 . ?
C138 C135 1.488(6) . ?
C49 C54 1.390(6) . ?
C49 C50 1.379(5) . ?
C202 C207 1.394(6) . ?
C202 C199 1.541(5) . ?
C202 C203 1.386(6) . ?
C171 H171 0.9500 . ?
C116 C119 1.472(6) . ?
C116 C115 1.383(5) . ?
C116 C117 1.386(6) . ?
C175 H175 0.9500 . ?
C209 C208 1.451(5) . ?
C209 C210 1.385(5) . ?
O3'B C15' 1.382(6) . ?
O3'B C18' 1.398(7) . ?
C144 H144 0.9500 . ?
C144 C145 1.369(5) . ?
C47 H47 0.9500 . ?
C43 H43 0.9500 . ?
C37 C40 1.486(5) . ?
C37 C38 1.383(6) . ?
C37 C36 1.397(6) . ?
C169 H169 0.9500 . ?
C147 C148 1.376(6) . ?
C147 C122 1.391(6) . ?
C81 C80 1.480(6) . ?
C81 C78 1.399(6) . ?
C81 C76 1.395(5) . ?
C253 H253 0.9500 . ?
C253 C59 1.392(6) . ?
C253 C63 1.383(6) . ?
N11 C131 1.267(5) . ?
N11 C127 1.427(6) . ?
C70 C69 1.387(6) . ?
C70 C71 1.398(6) . ?
C135 C136 1.385(6) . ?
C135 C134 1.382(5) . ?
C216 C218 1.449(6) . ?
C74 C73 1.473(6) . ?
C74 C75 1.390(6) . ?
C74 C79 1.393(5) . ?
C59 C56 1.539(6) . ?
C59 C62 1.374(6) . ?
C39 H39 0.9500 . ?
C39 C55 1.394(5) . ?
C39 C38 1.381(5) . ?
C213 H213 0.9500 . ?
C197 H197 0.9500 . ?
C197 C198 1.398(5) . ?
C197 C196 1.369(6) . ?
C146 H146 0.9500 . ?
C34 H34 0.9500 . ?
C34 C194 1.385(6) . ?
C34 C198 1.389(6) . ?
C115 H115 0.9500 . ?
C115 C114 1.384(6) . ?
C55 C33 1.470(5) . ?
C55 C35 1.383(6) . ?
C56 C52 1.531(5) . ?
C56 C58 1.547(5) . ?
C56 C57 1.535(7) . ?
C54 H54 0.9500 . ?
C54 C53 1.376(5) . ?
C194 C195 1.380(6) . ?
C194 C191 1.532(6) . ?
C52 C53 1.390(5) . ?
C52 C51 1.381(6) . ?
C136 H136 0.9500 . ?
C136 C137 1.376(6) . ?
N12 C224 1.256(6) . ?
N12 C225 1.429(6) . ?
C73 H73 0.9500 . ?
C208 H208 0.9500 . ?
C207 H207 0.9500 . ?
C207 C206 1.388(5) . ?
C167 H167 0.9500 . ?
C167 C168 1.384(6) . ?
C180 H180 0.9500 . ?
C180 C181 1.373(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.380(6) . ?
C1 C2 1.496(6) . ?
C198 C199 1.533(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.374(6) . ?
C82 C83 1.471(6) . ?
C90 C95 1.389(6) . ?
C90 C91 1.396(6) . ?
C148 H148 0.9500 . ?
C148 C149 1.398(6) . ?
C69 H69 0.9500 . ?
C69 C68 1.361(6) . ?
C137 H137 0.9500 . ?
C137 C132 1.398(5) . ?
C165 H165 0.9500 . ?
C165 C164 1.395(6) . ?
C182 C184 1.374(6) . ?
C182 C181 1.401(6) . ?
C182 C185 1.478(6) . ?
C205 C206 1.377(5) . ?
C205 C204 1.390(6) . ?
C122 H122 0.9500 . ?
C122 C244 1.383(6) . ?
C199 C200 1.549(6) . ?
C199 C201 1.554(6) . ?
C145 H145 0.9500 . ?
C22 C23 1.387(6) . ?
C22 C24 1.529(7) . ?
C22 C21 1.398(6) . ?
C195 H195 0.9500 . ?
C195 C196 1.379(6) . ?
C68 H68 0.9500 . ?
C68 C67 1.400(6) . ?
C113 C114 1.392(6) . ?
C113 C112 1.464(6) . ?
C113 C118 1.395(6) . ?
C63 C64 1.520(7) . ?
C63 C60 1.391(7) . ?
C38 H38 0.9500 . ?
C87 H87 0.9500 . ?
C87 C86 1.392(6) . ?
C87 C88 1.374(6) . ?
C83 C88 1.398(6) . ?
C83 C84 1.381(6) . ?
C244 H244 0.9500 . ?
C244 C150 1.401(6) . ?
C33 H33 0.9500 . ?
C218 C223 1.410(6) . ?
C218 C219 1.378(6) . ?
C76 H76 0.9500 . ?
C103 C243 1.376(6) . ?
C103 C102 1.388(6) . ?
C103 C104 1.524(7) . ?
C23 H23 0.9500 . ?
C23 C18 1.385(6) . ?
C30 C31 1.379(7) . ?
C30 C29 1.389(6) . ?
N21 C8 1.233(7) . ?
N21 C9 1.446(6) . ?
C132 C131 1.457(6) . ?
C132 C133 1.386(6) . ?
C211 H211 0.9500 . ?
C211 C210 1.376(5) . ?
C79 H79 0.9500 . ?
C67 C72 1.395(6) . ?
C67 C64 1.538(6) . ?
C203 H203 0.9500 . ?
C203 C204 1.364(5) . ?
C243 H243 0.9500 . ?
C243 C99 1.392(7) . ?
C15 C18 1.533(6) . ?
C15 C17 1.543(6) . ?
C15 C16 1.533(6) . ?
C15 C12 1.540(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.386(6) . ?
C72 H72 0.9500 . ?
C210 H210 0.9500 . ?
C183 H183 0.9500 . ?
C183 C184 1.384(6) . ?
C18 C19 1.387(6) . ?
C53 H53 0.9500 . ?
C184 H184 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.377(7) . ?
C101 C100 1.373(7) . ?
C93 C94 1.406(6) . ?
C93 C92 1.390(6) . ?
C93 C96 1.526(7) . ?
C206 H206 0.9500 . ?
C114 H114 0.9500 . ?
C64 C66 1.547(6) . ?
C64 C65 1.548(6) . ?
C204 H204 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.383(6) . ?
C86 C89 1.455(7) . ?
C86 C85 1.402(6) . ?
C181 H181 0.9500 . ?
C27 C24 1.541(5) . ?
C27 C28 1.388(7) . ?
C27 C32 1.392(6) . ?
C117 H117 0.9500 . ?
C117 C118 1.380(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(5) . ?
C150 C149 1.383(6) . ?
C150 C151 1.528(6) . ?
C112 H112 0.9500 . ?
C95 H95 0.9500 . ?
C95 C94 1.368(7) . ?
C88 H88 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.373(7) . ?
C196 H196 0.9500 . ?
C50 H50 0.9500 . ?
C190 C191 1.546(6) . ?
C190 C189 1.349(6) . ?
C190 C252 1.385(7) . ?
C94 H94 0.9500 . ?
C102 H102 0.9500 . ?
C131 H131 0.9500 . ?
C163 C164 1.378(7) . ?
C163 C168 1.383(7) . ?
C163 C160 1.539(6) . ?
C246 C107 1.361(7) . ?
C246 C104 1.553(7) . ?
C246 C111 1.360(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(6) . ?
C164 H164 0.9500 . ?
C185 H185 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.368(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C118 H118 0.9500 . ?
C89 H89 0.9500 . ?
C99 C100 1.391(6) . ?
C99 C96 1.540(7) . ?
C154 C151 1.532(6) . ?
C154 C159 1.382(6) . ?
C154 C155 1.389(6) . ?
C24 C26 1.547(7) . ?
C24 C25 1.545(7) . ?
C149 H149 0.9500 . ?
C151 C152 1.536(7) . ?
C151 C153 1.538(7) . ?
C62 H62 0.9500 . ?
C62 C61 1.381(7) . ?
C124 C125 1.369(7) . ?
C124 C129 1.394(8) . ?
C124 C241 1.522(7) . ?
C28 H28 0.9500 . ?
C191 C193 1.513(7) . ?
C191 C192 1.537(7) . ?
C109 C108 1.375(7) . ?
C109 C110 1.363(6) . ?
C32 H32 0.9500 . ?
C223 H223 0.9500 . ?
C223 C222 1.383(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.362(7) . ?
C2 C7 1.385(7) . ?
C2 C3 1.380(7) . ?
C16 H16G 0.9800 . ?
C16 H16H 0.9800 . ?
C16 H16I 0.9800 . ?
C168 H168 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.372(7) . ?
C159 H159 0.9500 . ?
C159 C158 1.413(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(7) . ?
C12 C11 1.371(7) . ?
C12 C13 1.357(7) . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C100 H100 0.9500 . ?
C19 H19 0.9500 . ?
C187 C188 1.357(7) . ?
C187 C186 1.334(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.399(6) . ?
C158 C157 1.383(7) . ?
C158 C160 1.523(7) . ?
C2'D O1'D 1.37(3) . ?
C2'D C7'D 1.440(19) . ?
C2'D C3'D 1.30(2) . ?
C92 H92 0.9500 . ?
C125 H125 0.9500 . ?
C125 C126 1.397(7) . ?
C155 H155 0.9500 . ?
C155 C156 1.368(6) . ?
C127 C130 1.397(7) . ?
C127 C126 1.373(8) . ?
C221 C224 1.507(7) . ?
C221 C222 1.347(6) . ?
C221 C220 1.397(6) . ?
C35 H35 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.383(8) . ?
C157 H157 0.9500 . ?
C157 C156 1.383(7) . ?
C8'D H8'D 0.9500 . ?
C8'D C9'D 1.24(3) . ?
C8'D C5'D 1.46(2) . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C224 H224 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C5 C6 1.430(8) . ?
C5 C8 1.490(6) . ?
C5 C4 1.359(8) . ?
C107 H107 0.9500 . ?
C107 C108 1.373(7) . ?
C222 H222 0.9500 . ?
C225 C230 1.377(8) . ?
C225 C226 1.369(8) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C85 H85 0.9500 . ?
C219 H219 0.9500 . ?
C219 C220 1.386(7) . ?
C130 H130 0.9500 . ?
C130 C129 1.399(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.409(6) . ?
C10 C9 1.359(8) . ?
C11 H11 0.9500 . ?
C126 H126 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.369(6) . ?
C156 H156 0.9500 . ?
C104 H104 1.0000 . ?
C104 C106 1.532(9) . ?
C104 C105 1.579(8) . ?
C61 H61 0.9500 . ?
C6 H6 0.9500 . ?
C134 H134 0.9500 . ?
C134 C133 1.366(7) . ?
C8 H8 0.9500 . ?
C189 H189 0.9500 . ?
C189 C188 1.405(7) . ?
C108 H108 0.9500 . ?
C96 C97 1.546(7) . ?
C96 C98 1.533(8) . ?
C15' C14' 1.287(7) . ?
C15' C16' 1.370(9) . ?
C129 H129 0.9500 . ?
C188 H188 0.9500 . ?
C4 H4 0.9500 . ?
C230 H230 0.9500 . ?
C230 C229 1.351(8) . ?
C193 H19A 0.9800 . ?
C193 H19B 0.9800 . ?
C193 H19C 0.9800 . ?
C12' C11' 1.509(8) . ?
C12' C17' 1.336(8) . ?
C12' C13' 1.335(9) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C9 C14 1.324(9) . ?
C133 H133 0.9500 . ?
C1'D H1'G 0.9800 . ?
C1'D H1'H 0.9800 . ?
C1'D H1'I 0.9800 . ?
C1'D O1'D 1.44(2) . ?
C220 H220 0.9500 . ?
C241 C236 1.535(8) . ?
C241 C240 1.558(10) . ?
C241 C242 1.548(8) . ?
C160 C162 1.684(10) . ?
C160 C161 1.496(15) . ?
C160 C77 1.362(9) . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C226 H226 0.9500 . ?
C226 C227 1.409(8) . ?
C186 H186 0.9500 . ?
C186 C252 1.372(7) . ?
C228 C227 1.410(10) . ?
C228 C229 1.337(10) . ?
C228 C231 1.583(9) . ?
C252 H252 0.9500 . ?
C110 H110 0.9500 . ?
C110 C111 1.399(8) . ?
C235 H235 0.9500 . ?
C235 C236 1.354(8) . ?
C235 C234 1.377(8) . ?
C11' H11' 0.9500 . ?
C11' H11A 0.9500 . ?
C11' C2'A 1.286(11) . ?
C11' C2'C 1.135(15) . ?
C14' H14' 0.9500 . ?
C14' C13' 1.418(8) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
O278 C277 1.180(11) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C236 C237 1.383(8) . ?
C111 H111 0.9500 . ?
C227 H227 0.9500 . ?
C229 H229 0.9500 . ?
C18' H18A 0.9800 . ?
C18' H18B 0.9800 . ?
C18' H18C 0.9800 . ?
C234 C231 1.524(10) . ?
C234 C239 1.342(9) . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
C17' H17' 0.9500 . ?
C17' C16' 1.375(9) . ?
C231 C233 1.569(11) . ?
C231 C232 1.574(13) . ?
C162 H16A 0.9801 . ?
C162 H16B 0.9801 . ?
C162 H16C 0.9801 . ?
C277 C276 1.482(11) . ?
C277 C301 1.429(13) . ?
C13' H13' 0.9500 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C237 H237 0.9500 . ?
C237 C238 1.390(10) . ?
C276 H27A 0.9800 . ?
C276 H27B 0.9800 . ?
C276 H27C 0.9800 . ?
C2'A H2'A 0.9500 . ?
C2'A C1'A 1.508(9) . ?
C1'A H1'A 0.9803 . ?
C1'A H1'B 0.9803 . ?
C1'A H1'C 0.9803 . ?
C233 H23A 0.9800 . ?
C233 H23B 0.9800 . ?
C233 H23C 0.9800 . ?
C242 H24D 0.9800 . ?
C242 H24E 0.9800 . ?
C242 H24F 0.9800 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C232 H23F 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C239 H239 0.9500 . ?
C239 C238 1.357(11) . ?
C238 H238 0.9500 . ?
C161 H16D 0.9804 . ?
C161 H16E 0.9804 . ?
C161 H16F 0.9804 . ?
C14 H14 0.9500 . ?
C14 C13 1.394(8) . ?
C13 H13 0.9500 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C6'D H6'D 0.9500 . ?
C6'D C7'D 1.34(2) . ?
C6'D C5'D 1.36(2) . ?
C4'D H4'D 0.9500 . ?
C4'D C3'D 1.38(2) . ?
C4'D C5'D 1.472(19) . ?
C10' H10G 0.9800 . ?
C10' H10H 0.9800 . ?
C10' H10I 0.9800 . ?
C10' C9'D 1.59(2) . ?
C9'D H9'D 0.9500 . ?
O1'B C20' 1.445(14) . ?
O1'B C19' 1.364(10) . ?
C20' C21' 1.297(13) . ?
C20' C25' 1.269(13) . ?
C21' H21' 0.9500 . ?
C21' C22' 1.496(17) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.539(17) . ?
C24' C23' 1.412(9) . ?
C22' H22' 0.9500 . ?
C22' C23' 1.383(9) . ?
C25' H25' 0.9500 . ?
C19' H19G 0.9800 . ?
C19' H19H 0.9800 . ?
C19' H19I 0.9800 . ?
C23' C26' 1.430(9) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.306(7) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.60(2) . ?
C28' H28A 0.9805 . ?
C28' H28B 0.9805 . ?
C28' H28C 0.9804 . ?
C16' H16' 0.9500 . ?
C2'C H2'C 0.9500 . ?
C2'C C1'C 1.518(9) . ?
C1'C H1'D 0.9800 . ?
C1'C H1'E 0.9800 . ?
C1'C H1'F 0.9800 . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C7'D H7'D 0.9500 . ?
C3'D H3'D 0.9500 . ?
C9'B H9'B 0.9500 . ?
C9'B C8'B 1.44(3) . ?
C9'B C4'B 1.37(3) . ?
C8'B O2'B 1.34(3) . ?
C8'B C7'B 1.32(3) . ?
O2'B C1A 1.41(2) . ?
C7'B H7'B 0.9500 . ?
C7'B C6'B 1.38(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C4'B H4'B 0.9500 . ?
C4'B C5'B 1.35(3) . ?
C6'B H6'B 0.9500 . ?
C6'B C5'B 1.481(17) . ?
C5'B C3'B 1.43(2) . ?
C3'B H3'B 0.9500 . ?
C3'B C1'B 1.27(2) . ?
C1'B H1'J 0.9500 . ?
C1'B C2'B 1.52(2) . ?
C2'B H2'B 0.9800 . ?
C2'B H2'D 0.9800 . ?
C2'B H2'E 0.9800 . ?
C77 H77A 0.9812 . ?
C77 H162 0.9809 . ?
C77 H77B 0.9811 . ?

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
C176 N3 C177 114.9(3) . . ?
C41 N18 C119 115.8(3) . . ?
C138 N10 C215 114.4(3) . . ?
C169 N1 C166 114.9(3) . . ?
C176 N4 C216 115.1(3) . . ?
C139 N9 C138 115.1(3) . . ?
C139 N8 C215 115.7(3) . . ?
C40 N19 C119 116.2(3) . . ?
C40 N20 C41 115.0(3) . . ?
C177 N5 C216 116.2(3) . . ?
C146 N2 C147 119.2(3) . . ?
C208 N7 C205 116.4(3) . . ?
C1 N16 C82 115.3(4) . . ?
C48 N24 C49 118.9(4) . . ?
C80 N15 C82 115.5(3) . . ?
C80 N17 C1 114.6(4) . . ?
C89 N14 C90 118.4(3) . . ?
C73 N23 C70 120.5(3) . . ?
C33 N22 C30 120.3(4) . . ?
C112 N13 C109 121.7(4) . . ?
N3 C176 C173 116.2(3) . . ?
N4 C176 N3 125.3(3) . . ?
N4 C176 C173 118.5(3) . . ?
C185 N6 C187 119.7(4) . . ?
C47 C42 C41 120.7(3) . . ?
C47 C42 C43 118.6(3) . . ?
C43 C42 C41 120.7(4) . . ?
N18 C41 N20 124.8(3) . . ?
N18 C41 C42 117.9(3) . . ?
N20 C41 C42 117.2(4) . . ?
N9 C139 C140 118.5(3) . . ?
N8 C139 N9 124.7(4) . . ?
N8 C139 C140 116.8(3) . . ?
C143 C142 H142 119.6 . . ?
C143 C142 C141 120.7(3) . . ?
C141 C142 H142 119.6 . . ?
C142 C143 C144 118.7(4) . . ?
C142 C143 C146 120.7(3) . . ?
C144 C143 C146 120.5(4) . . ?
C141 C140 C139 120.6(4) . . ?
C141 C140 C145 119.6(4) . . ?
C145 C140 C139 119.7(3) . . ?
C44 C45 C46 118.9(3) . . ?
C44 C45 C48 122.3(3) . . ?
C46 C45 C48 118.7(4) . . ?
C171 C170 C169 123.7(3) . . ?
C175 C170 C171 119.1(3) . . ?
C175 C170 C169 117.2(4) . . ?
C213 C212 C215 123.5(3) . . ?
C213 C212 C211 119.2(3) . . ?
C211 C212 C215 117.2(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C173 C172 H172 119.8 . . ?
C171 C172 H172 119.8 . . ?
C171 C172 C173 120.4(4) . . ?
C142 C141 H141 120.1 . . ?
C140 C141 C142 119.8(4) . . ?
C140 C141 H141 120.1 . . ?
C167 C166 N1 122.4(4) . . ?
C167 C166 C165 118.3(4) . . ?
C165 C166 N1 119.2(4) . . ?
C173 C174 H174 119.8 . . ?
C175 C174 H174 119.8 . . ?
C175 C174 C173 120.4(3) . . ?
C180 C179 C177 121.3(3) . . ?
C180 C179 C183 118.6(3) . . ?
C183 C179 C177 120.1(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.5(4) . . ?
C47 C46 H46 119.8 . . ?
N3 C177 C179 117.1(4) . . ?
N5 C177 N3 124.5(3) . . ?
N5 C177 C179 118.4(3) . . ?
C209 C214 H214 119.6 . . ?
C213 C214 H214 119.7 . . ?
C213 C214 C209 120.7(3) . . ?
C172 C173 C176 122.0(3) . . ?
C174 C173 C176 119.0(3) . . ?
C174 C173 C172 119.0(3) . . ?
N24 C48 C45 122.4(4) . . ?
N24 C48 H48 118.8 . . ?
C45 C48 H48 118.8 . . ?
N10 C138 N9 125.2(4) . . ?
N10 C138 C135 119.1(3) . . ?
N9 C138 C135 115.6(3) . . ?
C54 C49 N24 125.7(3) . . ?
C50 C49 N24 117.4(4) . . ?
C50 C49 C54 116.9(4) . . ?
C207 C202 C199 123.5(4) . . ?
C203 C202 C207 117.4(3) . . ?
C203 C202 C199 119.0(3) . . ?
C170 C171 H171 119.9 . . ?
C172 C171 C170 120.1(3) . . ?
C172 C171 H171 120.0 . . ?
C115 C116 C119 120.7(4) . . ?
C115 C116 C117 119.0(4) . . ?
C117 C116 C119 120.3(3) . . ?
C170 C175 H175 119.4 . . ?
C174 C175 C170 121.0(4) . . ?
C174 C175 H175 119.5 . . ?
C214 C209 C208 124.4(3) . . ?
C210 C209 C214 118.3(3) . . ?
C210 C209 C208 117.2(4) . . ?
C15' O3'B C18' 115.9(5) . . ?
C143 C144 H144 119.6 . . ?
C145 C144 C143 120.8(4) . . ?
C145 C144 H144 119.6 . . ?
C42 C47 H47 119.5 . . ?
C46 C47 C42 120.9(3) . . ?
C46 C47 H47 119.6 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.7 . . ?
C38 C37 C40 121.6(3) . . ?
C38 C37 C36 118.8(3) . . ?
C36 C37 C40 119.5(4) . . ?
N1 C169 C170 125.4(4) . . ?
N1 C169 H169 117.3 . . ?
C170 C169 H169 117.3 . . ?
N18 C119 C116 118.9(3) . . ?
N19 C119 N18 123.3(4) . . ?
N19 C119 C116 117.8(3) . . ?
C148 C147 N2 121.4(4) . . ?
C148 C147 C122 119.1(4) . . ?
C122 C147 N2 119.2(4) . . ?
C78 C81 C80 120.8(3) . . ?
C76 C81 C80 120.7(4) . . ?
C76 C81 C78 118.4(4) . . ?
C59 C253 H253 118.2 . . ?
C63 C253 H253 118.3 . . ?
C63 C253 C59 123.5(4) . . ?
N19 C40 C37 116.7(3) . . ?
N20 C40 N19 124.8(3) . . ?
N20 C40 C37 118.6(4) . . ?
C131 N11 C127 119.4(4) . . ?
C69 C70 N23 117.9(3) . . ?
C69 C70 C71 117.9(4) . . ?
C71 C70 N23 124.2(4) . . ?
C136 C135 C138 122.7(3) . . ?
C134 C135 C138 118.7(4) . . ?
C134 C135 C136 118.7(4) . . ?
N4 C216 C218 118.4(3) . . ?
N5 C216 N4 123.9(4) . . ?
N5 C216 C218 117.7(3) . . ?
N10 C215 C212 119.8(3) . . ?
N8 C215 N10 124.9(3) . . ?
N8 C215 C212 115.2(3) . . ?
C75 C74 C73 120.2(3) . . ?
C75 C74 C79 118.4(4) . . ?
C79 C74 C73 121.4(4) . . ?
C253 C59 C56 119.6(4) . . ?
C62 C59 C253 118.0(4) . . ?
C62 C59 C56 122.4(4) . . ?
C55 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C55 120.3(4) . . ?
N15 C80 C81 118.1(3) . . ?
N17 C80 N15 124.5(4) . . ?
N17 C80 C81 117.4(4) . . ?
C212 C213 H213 119.7 . . ?
C214 C213 C212 120.6(4) . . ?
C214 C213 H213 119.6 . . ?
C198 C197 H197 119.7 . . ?
C196 C197 H197 119.8 . . ?
C196 C197 C198 120.5(4) . . ?
N2 C146 C143 121.8(3) . . ?
N2 C146 H146 119.1 . . ?
C143 C146 H146 119.1 . . ?
C194 C34 H34 118.6 . . ?
C194 C34 C198 122.9(4) . . ?
C198 C34 H34 118.5 . . ?
C116 C115 H115 119.6 . . ?
C116 C115 C114 120.8(4) . . ?
C114 C115 H115 119.6 . . ?
C39 C55 C33 121.0(4) . . ?
C35 C55 C39 118.5(3) . . ?
C35 C55 C33 120.3(4) . . ?
C59 C56 C58 107.7(3) . . ?
C52 C56 C59 110.5(3) . . ?
C52 C56 C58 111.3(3) . . ?
C52 C56 C57 107.7(3) . . ?
C57 C56 C59 111.7(4) . . ?
C57 C56 C58 107.9(4) . . ?
C49 C54 H54 119.6 . . ?
C53 C54 C49 120.8(3) . . ?
C53 C54 H54 119.6 . . ?
C34 C194 C191 120.3(4) . . ?
C195 C194 C34 117.5(4) . . ?
C195 C194 C191 121.9(4) . . ?
C53 C52 C56 119.6(4) . . ?
C51 C52 C56 124.1(3) . . ?
C51 C52 C53 116.3(4) . . ?
C135 C136 H136 119.9 . . ?
C137 C136 C135 120.2(3) . . ?
C137 C136 H136 119.9 . . ?
C224 N12 C225 116.5(4) . . ?
N23 C73 C74 121.0(3) . . ?
N23 C73 H73 119.5 . . ?
C74 C73 H73 119.5 . . ?
N7 C208 C209 126.0(4) . . ?
N7 C208 H208 117.0 . . ?
C209 C208 H208 117.0 . . ?
C202 C207 H207 119.4 . . ?
C206 C207 C202 121.2(4) . . ?
C206 C207 H207 119.4 . . ?
C166 C167 H167 119.4 . . ?
C168 C167 C166 121.1(4) . . ?
C168 C167 H167 119.5 . . ?
C179 C180 H180 119.4 . . ?
C181 C180 C179 121.3(4) . . ?
C181 C180 H180 119.4 . . ?
C81 C78 H78 119.6 . . ?
C79 C78 C81 120.7(4) . . ?
C79 C78 H78 119.7 . . ?
N16 C1 N17 125.5(4) . . ?
N16 C1 C2 116.5(4) . . ?
N17 C1 C2 118.0(4) . . ?
C197 C198 C199 121.7(4) . . ?
C34 C198 C197 117.5(4) . . ?
C34 C198 C199 120.8(3) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.3(4) . . ?
C76 C75 H75 119.4 . . ?
N16 C82 N15 124.6(4) . . ?
N16 C82 C83 117.4(4) . . ?
N15 C82 C83 117.9(3) . . ?
C95 C90 N14 118.6(4) . . ?
C95 C90 C91 118.2(4) . . ?
C91 C90 N14 123.2(4) . . ?
C147 C148 H148 119.7 . . ?
C147 C148 C149 120.6(4) . . ?
C149 C148 H148 119.7 . . ?
C70 C69 H69 119.3 . . ?
C68 C69 C70 121.6(4) . . ?
C68 C69 H69 119.2 . . ?
C136 C137 H137 119.4 . . ?
C136 C137 C132 121.2(4) . . ?
C132 C137 H137 119.4 . . ?
C166 C165 H165 120.1 . . ?
C166 C165 C164 119.8(4) . . ?
C164 C165 H165 120.1 . . ?
C184 C182 C181 118.5(4) . . ?
C184 C182 C185 120.0(4) . . ?
C181 C182 C185 121.4(4) . . ?
C206 C205 N7 120.0(3) . . ?
C206 C205 C204 118.6(3) . . ?
C204 C205 N7 121.4(3) . . ?
C147 C122 H122 120.1 . . ?
C244 C122 C147 119.8(4) . . ?
C244 C122 H122 120.1 . . ?
C202 C199 C200 111.5(3) . . ?
C202 C199 C201 108.0(3) . . ?
C198 C199 C202 109.1(3) . . ?
C198 C199 C200 108.2(3) . . ?
C198 C199 C201 110.8(3) . . ?
C200 C199 C201 109.1(3) . . ?
C140 C145 H145 119.9 . . ?
C144 C145 C140 120.2(3) . . ?
C144 C145 H145 119.9 . . ?
C23 C22 C24 120.1(4) . . ?
C23 C22 C21 116.5(4) . . ?
C21 C22 C24 123.4(4) . . ?
C194 C195 H195 119.4 . . ?
C196 C195 C194 121.2(4) . . ?
C196 C195 H195 119.4 . . ?
C69 C68 H68 119.2 . . ?
C69 C68 C67 121.5(4) . . ?
C67 C68 H68 119.3 . . ?
C114 C113 C112 121.2(4) . . ?
C118 C113 C114 118.5(4) . . ?
C118 C113 C112 120.3(4) . . ?
C253 C63 C64 119.2(4) . . ?
C253 C63 C60 116.8(4) . . ?
C60 C63 C64 124.0(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38 119.6 . . ?
C86 C87 H87 119.7 . . ?
C88 C87 H87 119.8 . . ?
C88 C87 C86 120.5(4) . . ?
C88 C83 C82 121.4(4) . . ?
C84 C83 C82 120.4(4) . . ?
C84 C83 C88 118.1(4) . . ?
C122 C244 H244 119.0 . . ?
C122 C244 C150 122.0(4) . . ?
C150 C244 H244 119.0 . . ?
N22 C33 C55 119.8(4) . . ?
N22 C33 H33 120.1 . . ?
C55 C33 H33 120.1 . . ?
C223 C218 C216 119.9(4) . . ?
C219 C218 C216 122.3(4) . . ?
C219 C218 C223 117.8(4) . . ?
C81 C76 H76 119.8 . . ?
C75 C76 C81 120.4(4) . . ?
C75 C76 H76 119.8 . . ?
C243 C103 C102 118.6(5) . . ?
C243 C103 C104 119.7(4) . . ?
C102 C103 C104 121.6(4) . . ?
C22 C23 H23 117.9 . . ?
C18 C23 C22 124.3(4) . . ?
C18 C23 H23 117.8 . . ?
C31 C30 N22 123.1(4) . . ?
C31 C30 C29 119.3(4) . . ?
C29 C30 N22 117.4(4) . . ?
C8 N21 C9 118.9(5) . . ?
C137 C132 C131 121.4(4) . . ?
C133 C132 C137 117.8(4) . . ?
C133 C132 C131 120.8(4) . . ?
C212 C211 H211 120.0 . . ?
C210 C211 C212 119.9(4) . . ?
C210 C211 H211 120.0 . . ?
C74 C79 H79 119.7 . . ?
C78 C79 C74 120.6(4) . . ?
C78 C79 H79 119.7 . . ?
C68 C67 C64 118.7(4) . . ?
C72 C67 C68 117.2(4) . . ?
C72 C67 C64 124.2(4) . . ?
C202 C203 H203 119.2 . . ?
C204 C203 C202 121.5(4) . . ?
C204 C203 H203 119.2 . . ?
C103 C243 H243 118.7 . . ?
C103 C243 C99 122.7(4) . . ?
C99 C243 H243 118.6 . . ?
C18 C15 C17 108.0(3) . . ?
C18 C15 C12 110.3(3) . . ?
C16 C15 C18 113.1(4) . . ?
C16 C15 C17 108.3(4) . . ?
C16 C15 C12 106.6(4) . . ?
C12 C15 C17 110.5(4) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.4(4) . . ?
C72 C71 H71 119.8 . . ?
C67 C72 H72 119.3 . . ?
C71 C72 C67 121.3(4) . . ?
C71 C72 H72 119.3 . . ?
C209 C210 H210 119.4 . . ?
C211 C210 C209 121.1(4) . . ?
C211 C210 H210 119.4 . . ?
C179 C183 H183 120.4 . . ?
C184 C183 C179 119.3(4) . . ?
C184 C183 H183 120.3 . . ?
C23 C18 C15 120.0(3) . . ?
C23 C18 C19 117.1(4) . . ?
C19 C18 C15 122.9(4) . . ?
C54 C53 C52 122.4(4) . . ?
C54 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
C182 C184 C183 121.9(4) . . ?
C182 C184 H184 119.1 . . ?
C183 C184 H184 119.0 . . ?
C102 C101 H101 119.2 . . ?
C100 C101 H101 119.3 . . ?
C100 C101 C102 121.4(4) . . ?
C94 C93 C96 120.2(4) . . ?
C92 C93 C94 116.4(4) . . ?
C92 C93 C96 123.4(4) . . ?
C207 C206 H206 119.9 . . ?
C205 C206 C207 120.2(4) . . ?
C205 C206 H206 119.9 . . ?
C115 C114 C113 120.4(4) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C63 C64 C67 109.0(3) . . ?
C63 C64 C66 108.3(3) . . ?
C63 C64 C65 112.3(4) . . ?
C67 C64 C66 112.2(4) . . ?
C67 C64 C65 108.4(3) . . ?
C65 C64 C66 106.7(4) . . ?
C205 C204 H204 119.5 . . ?
C203 C204 C205 121.0(4) . . ?
C203 C204 H204 119.5 . . ?
C52 C51 H51 119.3 . . ?
C52 C51 C50 121.5(3) . . ?
C50 C51 H51 119.2 . . ?
C87 C86 C89 123.1(4) . . ?
C87 C86 C85 118.5(4) . . ?
C85 C86 C89 118.4(4) . . ?
C180 C181 C182 120.3(4) . . ?
C180 C181 H181 119.9 . . ?
C182 C181 H181 119.8 . . ?
C28 C27 C24 118.4(4) . . ?
C28 C27 C32 117.9(4) . . ?
C32 C27 C24 123.6(4) . . ?
C116 C117 H117 119.7 . . ?
C118 C117 C116 120.6(4) . . ?
C118 C117 H117 119.7 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C244 C150 C151 120.4(4) . . ?
C149 C150 C244 117.1(4) . . ?
C149 C150 C151 122.4(4) . . ?
N13 C112 C113 122.2(4) . . ?
N13 C112 H112 118.9 . . ?
C113 C112 H112 118.9 . . ?
C90 C95 H95 119.6 . . ?
C94 C95 C90 120.8(4) . . ?
C94 C95 H95 119.6 . . ?
C87 C88 C83 121.1(4) . . ?
C87 C88 H88 119.5 . . ?
C83 C88 H88 119.5 . . ?
C90 C91 H91 119.8 . . ?
C92 C91 C90 120.4(4) . . ?
C92 C91 H91 119.8 . . ?
C197 C196 C195 120.5(4) . . ?
C197 C196 H196 119.8 . . ?
C195 C196 H196 119.8 . . ?
C49 C50 C51 121.9(4) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 H50 119.1 . . ?
C189 C190 C191 124.1(4) . . ?
C189 C190 C252 114.4(4) . . ?
C252 C190 C191 120.8(4) . . ?
C93 C94 H94 119.0 . . ?
C95 C94 C93 121.8(4) . . ?
C95 C94 H94 119.1 . . ?
C103 C102 H102 120.3 . . ?
C101 C102 C103 119.5(4) . . ?
C101 C102 H102 120.2 . . ?
N11 C131 C132 121.0(4) . . ?
N11 C131 H131 119.5 . . ?
C132 C131 H131 119.5 . . ?
C164 C163 C168 117.8(4) . . ?
C164 C163 C160 124.7(5) . . ?
C168 C163 C160 117.5(5) . . ?
C107 C246 C104 120.6(4) . . ?
C111 C246 C107 116.8(5) . . ?
C111 C246 C104 122.6(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C165 C164 H164 119.1 . . ?
C163 C164 C165 121.8(4) . . ?
C163 C164 H164 119.1 . . ?
N6 C185 C182 123.0(4) . . ?
N6 C185 H185 118.5 . . ?
C182 C185 H185 118.6 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.4 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C113 C118 H118 119.7 . . ?
C117 C118 C113 120.6(4) . . ?
C117 C118 H118 119.7 . . ?
N14 C89 C86 123.9(4) . . ?
N14 C89 H89 118.0 . . ?
C86 C89 H89 118.1 . . ?
C243 C99 C100 117.5(4) . . ?
C243 C99 C96 119.7(4) . . ?
C100 C99 C96 122.7(5) . . ?
C159 C154 C151 120.1(4) . . ?
C159 C154 C155 118.3(4) . . ?
C155 C154 C151 121.3(4) . . ?
C22 C24 C27 107.2(4) . . ?
C22 C24 C26 108.9(4) . . ?
C22 C24 C25 112.9(4) . . ?
C27 C24 C26 112.0(4) . . ?
C27 C24 C25 107.7(4) . . ?
C26 C24 C25 108.2(4) . . ?
C148 C149 H149 119.4 . . ?
C150 C149 C148 121.3(4) . . ?
C150 C149 H149 119.3 . . ?
C150 C151 C154 111.1(3) . . ?
C150 C151 C152 111.6(4) . . ?
C150 C151 C153 106.9(3) . . ?
C154 C151 C152 106.4(3) . . ?
C154 C151 C153 112.9(4) . . ?
C152 C151 C153 108.1(4) . . ?
C59 C62 H62 119.9 . . ?
C59 C62 C61 120.2(5) . . ?
C61 C62 H62 119.9 . . ?
C125 C124 C129 117.2(5) . . ?
C125 C124 C241 123.9(6) . . ?
C129 C124 C241 118.7(5) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C194 C191 C190 112.4(4) . . ?
C194 C191 C192 111.8(4) . . ?
C193 C191 C194 106.4(4) . . ?
C193 C191 C190 111.6(4) . . ?
C193 C191 C192 108.8(5) . . ?
C192 C191 C190 105.9(4) . . ?
C108 C109 N13 126.8(4) . . ?
C110 C109 N13 116.2(4) . . ?
C110 C109 C108 117.1(4) . . ?
C27 C32 C31 120.9(4) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.5 . . ?
C218 C223 H223 119.6 . . ?
C222 C223 C218 120.9(4) . . ?
C222 C223 H223 119.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.4 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C56 C58 H58A 109.6 . . ?
C56 C58 H58B 109.4 . . ?
C56 C58 H58C 109.4 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C7 C2 C1 119.5(4) . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 C7 119.9(4) . . ?
C15 C16 H16G 109.5 . . ?
C15 C16 H16H 109.5 . . ?
C15 C16 H16I 109.4 . . ?
H16G C16 H16H 109.5 . . ?
H16G C16 H16I 109.5 . . ?
H16H C16 H16I 109.5 . . ?
C167 C168 C163 121.0(5) . . ?
C167 C168 H168 119.5 . . ?
C163 C168 H168 119.5 . . ?
C83 C84 H84 119.2 . . ?
C85 C84 C83 121.5(4) . . ?
C85 C84 H84 119.2 . . ?
C154 C159 H159 119.1 . . ?
C154 C159 C158 121.9(4) . . ?
C158 C159 H159 119.1 . . ?
C21 C20 H20 119.2 . . ?
C21 C20 C19 121.8(4) . . ?
C19 C20 H20 119.1 . . ?
C11 C12 C15 121.4(4) . . ?
C13 C12 C15 122.0(5) . . ?
C13 C12 C11 116.2(5) . . ?
C199 C200 H20A 109.5 . . ?
C199 C200 H20B 109.4 . . ?
C199 C200 H20C 109.5 . . ?
H20A C200 H20B 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C101 C100 C99 120.3(5) . . ?
C101 C100 H100 119.8 . . ?
C99 C100 H100 120.0 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C188 C187 N6 122.2(4) . . ?
C186 C187 N6 119.1(4) . . ?
C186 C187 C188 118.6(4) . . ?
C2 C7 H7 120.5 . . ?
C2 C7 C6 119.0(5) . . ?
C6 C7 H7 120.4 . . ?
C159 C158 C160 120.8(5) . . ?
C157 C158 C159 118.1(4) . . ?
C157 C158 C160 121.0(4) . . ?
O1'D C2'D C7'D 119.0(19) . . ?
C3'D C2'D O1'D 119.3(14) . . ?
C3'D C2'D C7'D 121.6(19) . . ?
C93 C92 H92 118.8 . . ?
C91 C92 C93 122.3(4) . . ?
C91 C92 H92 118.9 . . ?
C124 C125 H125 118.9 . . ?
C124 C125 C126 122.2(6) . . ?
C126 C125 H125 118.9 . . ?
C154 C155 H155 119.9 . . ?
C156 C155 C154 120.3(4) . . ?
C156 C155 H155 119.8 . . ?
C130 C127 N11 117.1(5) . . ?
C126 C127 N11 122.6(5) . . ?
C126 C127 C130 120.2(5) . . ?
C222 C221 C224 118.7(4) . . ?
C222 C221 C220 119.4(4) . . ?
C220 C221 C224 121.8(4) . . ?
C55 C35 H35 119.3 . . ?
C36 C35 C55 121.4(4) . . ?
C36 C35 H35 119.3 . . ?
C63 C60 H60 119.7 . . ?
C61 C60 C63 120.7(5) . . ?
C61 C60 H60 119.6 . . ?
C158 C157 H157 120.1 . . ?
C156 C157 C158 119.7(4) . . ?
C156 C157 H157 120.1 . . ?
C9'D C8'D H8'D 113.7 . . ?
C9'D C8'D C5'D 133.1(15) . . ?
C5'D C8'D H8'D 113.2 . . ?
C199 C201 H20D 109.5 . . ?
C199 C201 H20E 109.5 . . ?
C199 C201 H20F 109.4 . . ?
H20D C201 H20E 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
N12 C224 C221 122.7(4) . . ?
N12 C224 H224 118.7 . . ?
C221 C224 H224 118.6 . . ?
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 . . ?
C6 C5 C8 120.2(5) . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 C8 120.3(5) . . ?
C246 C107 H107 118.9 . . ?
C246 C107 C108 122.2(4) . . ?
C108 C107 H107 118.9 . . ?
C223 C222 H222 119.7 . . ?
C221 C222 C223 120.8(4) . . ?
C221 C222 H222 119.5 . . ?
C230 C225 N12 124.7(5) . . ?
C226 C225 N12 117.1(5) . . ?
C226 C225 C230 118.1(5) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.4 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C86 C85 H85 119.8 . . ?
C84 C85 C86 120.3(4) . . ?
C84 C85 H85 119.8 . . ?
C218 C219 H219 119.7 . . ?
C218 C219 C220 120.5(4) . . ?
C220 C219 H219 119.7 . . ?
C127 C130 H130 120.8 . . ?
C127 C130 C129 118.3(6) . . ?
C129 C130 H130 120.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(5) . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.2 . . ?
C125 C126 H126 120.2 . . ?
C127 C126 C125 119.7(5) . . ?
C127 C126 H126 120.1 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.2 . . ?
C155 C156 C157 121.7(5) . . ?
C155 C156 H156 119.2 . . ?
C157 C156 H156 119.2 . . ?
C103 C104 C246 111.0(4) . . ?
C103 C104 H104 110.1 . . ?
C103 C104 C105 106.9(5) . . ?
C246 C104 C105 111.7(4) . . ?
C106 C104 C103 112.1(5) . . ?
C106 C104 C246 107.4(5) . . ?
C106 C104 H104 110.0 . . ?
C106 C104 C105 107.7(5) . . ?
C105 C104 H104 110.0 . . ?
C62 C61 C60 120.8(5) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C135 C134 H134 119.3 . . ?
C133 C134 C135 121.3(4) . . ?
C133 C134 H134 119.3 . . ?
N21 C8 C5 119.8(6) . . ?
N21 C8 H8 120.1 . . ?
C5 C8 H8 120.1 . . ?
C190 C189 H189 118.8 . . ?
C190 C189 C188 122.6(5) . . ?
C188 C189 H189 118.6 . . ?
C109 C108 H108 119.3 . . ?
C107 C108 C109 121.3(4) . . ?
C107 C108 H108 119.4 . . ?
C93 C96 C99 108.2(4) . . ?
C93 C96 C97 112.5(4) . . ?
C93 C96 C98 108.6(4) . . ?
C99 C96 C97 105.7(4) . . ?
C99 C96 C98 113.0(4) . . ?
C98 C96 C97 109.1(5) . . ?
C14' C15' O3'B 126.2(6) . . ?
C14' C15' C16' 117.8(5) . . ?
C16' C15' O3'B 116.0(5) . . ?
C124 C129 C130 122.3(5) . . ?
C124 C129 H129 118.8 . . ?
C130 C129 H129 118.9 . . ?
C187 C188 C189 120.2(4) . . ?
C187 C188 H188 119.9 . . ?
C189 C188 H188 119.9 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C225 C230 H230 119.1 . . ?
C229 C230 C225 122.0(6) . . ?
C229 C230 H230 119.0 . . ?
C191 C193 H19A 109.5 . . ?
C191 C193 H19B 109.5 . . ?
C191 C193 H19C 109.4 . . ?
H19A C193 H19B 109.5 . . ?
H19A C193 H19C 109.5 . . ?
H19B C193 H19C 109.5 . . ?
C17' C12' C11' 120.5(6) . . ?
C17' C12' C13' 115.9(6) . . ?
C13' C12' C11' 123.6(6) . . ?
C151 C152 H15A 109.6 . . ?
C151 C152 H15B 109.4 . . ?
C151 C152 H15C 109.4 . . ?
H15A C152 H15B 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C24 C25 H25A 109.4 . . ?
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 . . ?
C10 C9 N21 125.5(5) . . ?
C14 C9 N21 115.8(5) . . ?
C14 C9 C10 117.9(5) . . ?
C132 C133 H133 119.6 . . ?
C134 C133 C132 120.8(4) . . ?
C134 C133 H133 119.6 . . ?
H1'G C1'D H1'H 109.5 . . ?
H1'G C1'D H1'I 109.5 . . ?
H1'H C1'D H1'I 109.5 . . ?
O1'D C1'D H1'G 109.3 . . ?
O1'D C1'D H1'H 109.7 . . ?
O1'D C1'D H1'I 109.4 . . ?
C221 C220 H220 119.7 . . ?
C219 C220 C221 120.6(4) . . ?
C219 C220 H220 119.7 . . ?
C124 C241 C236 109.2(4) . . ?
C124 C241 C240 110.7(5) . . ?
C124 C241 C242 108.9(5) . . ?
C236 C241 C240 107.0(5) . . ?
C236 C241 C242 112.0(6) . . ?
C242 C241 C240 109.1(6) . . ?
C163 C160 C162 103.5(4) . . ?
C158 C160 C163 111.7(3) . . ?
C158 C160 C162 105.6(5) . . ?
C161 C160 C163 111.9(7) . . ?
C161 C160 C158 108.4(6) . . ?
C161 C160 C162 115.6(7) . . ?
C77 C160 C163 113.1(6) . . ?
C77 C160 C158 133.1(6) . . ?
C77 C160 C162 50.7(5) . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
C151 C153 H15F 109.4 . . ?
H15D C153 H15E 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C225 C226 H226 120.2 . . ?
C225 C226 C227 119.8(6) . . ?
C227 C226 H226 120.1 . . ?
C187 C186 H186 119.7 . . ?
C187 C186 C252 120.5(5) . . ?
C252 C186 H186 119.8 . . ?
C227 C228 C231 118.3(8) . . ?
C229 C228 C227 117.8(6) . . ?
C229 C228 C231 123.9(7) . . ?
C190 C252 H252 118.2 . . ?
C186 C252 C190 123.5(5) . . ?
C186 C252 H252 118.2 . . ?
C109 C110 H110 119.5 . . ?
C109 C110 C111 120.9(5) . . ?
C111 C110 H110 119.6 . . ?
C236 C235 H235 117.1 . . ?
C236 C235 C234 125.6(6) . . ?
C234 C235 H235 117.2 . . ?
C12' C11' H11' 115.5 . . ?
C12' C11' H11A 112.1 . . ?
C2'A C11' C12' 129.2(6) . . ?
C2'A C11' H11' 115.3 . . ?
C2'C C11' C12' 136.3(12) . . ?
C2'C C11' H11A 111.7 . . ?
C2'D O1'D C1'D 119.9(12) . . ?
C15' C14' H14' 119.8 . . ?
C15' C14' C13' 120.4(6) . . ?
C13' C14' H14' 119.9 . . ?
C96 C97 H97A 109.4 . . ?
C96 C97 H97B 109.6 . . ?
C96 C97 H97C 109.4 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.4 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C235 C236 C241 123.7(5) . . ?
C235 C236 C237 116.9(6) . . ?
C237 C236 C241 119.3(6) . . ?
C246 C111 C110 121.7(5) . . ?
C246 C111 H111 119.2 . . ?
C110 C111 H111 119.1 . . ?
C226 C227 H227 119.9 . . ?
C228 C227 C226 120.0(6) . . ?
C228 C227 H227 120.1 . . ?
C230 C229 H229 118.9 . . ?
C228 C229 C230 122.3(7) . . ?
C228 C229 H229 118.8 . . ?
O3'B C18' H18A 109.6 . . ?
O3'B C18' H18B 109.4 . . ?
O3'B C18' H18C 109.4 . . ?
H18A C18' H18B 109.5 . . ?
H18A C18' H18C 109.5 . . ?
H18B C18' H18C 109.5 . . ?
C235 C234 C231 124.0(6) . . ?
C239 C234 C235 116.3(6) . . ?
C239 C234 C231 119.3(6) . . ?
C241 C240 H24A 109.5 . . ?
C241 C240 H24B 109.4 . . ?
C241 C240 H24C 109.5 . . ?
H24A C240 H24B 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
C12' C17' H17' 119.2 . . ?
C12' C17' C16' 121.8(7) . . ?
C16' C17' H17' 119.1 . . ?
C234 C231 C228 108.8(5) . . ?
C234 C231 C233 111.8(7) . . ?
C234 C231 C232 108.3(7) . . ?
C233 C231 C228 106.3(6) . . ?
C233 C231 C232 111.6(7) . . ?
C232 C231 C228 110.1(7) . . ?
C160 C162 H16A 109.0 . . ?
C160 C162 H16B 109.2 . . ?
C160 C162 H16C 110.2 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.4 . . ?
H16B C162 H16C 109.5 . . ?
O278 C277 C276 119.8(9) . . ?
O278 C277 C301 122.5(8) . . ?
C301 C277 C276 117.7(9) . . ?
C12' C13' C14' 122.8(6) . . ?
C12' C13' H13' 118.6 . . ?
C14' C13' H13' 118.6 . . ?
C104 C106 H10A 109.6 . . ?
C104 C106 H10B 109.4 . . ?
C104 C106 H10C 109.4 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C236 C237 H237 121.1 . . ?
C236 C237 C238 117.9(7) . . ?
C238 C237 H237 121.0 . . ?
C277 C276 H27A 109.5 . . ?
C277 C276 H27B 109.5 . . ?
C277 C276 H27C 109.4 . . ?
H27A C276 H27B 109.5 . . ?
H27A C276 H27C 109.5 . . ?
H27B C276 H27C 109.5 . . ?
C11' C2'A H2'A 117.6 . . ?
C11' C2'A C1'A 124.6(7) . . ?
C1'A C2'A H2'A 117.8 . . ?
C2'A C1'A H1'A 109.7 . . ?
C2'A C1'A H1'B 109.3 . . ?
C2'A C1'A H1'C 109.5 . . ?
H1'A C1'A H1'B 109.4 . . ?
H1'A C1'A H1'C 109.4 . . ?
H1'B C1'A H1'C 109.4 . . ?
C231 C233 H23A 109.5 . . ?
C231 C233 H23B 109.4 . . ?
C231 C233 H23C 109.5 . . ?
H23A C233 H23B 109.5 . . ?
H23A C233 H23C 109.5 . . ?
H23B C233 H23C 109.5 . . ?
C241 C242 H24D 109.5 . . ?
C241 C242 H24E 109.6 . . ?
C241 C242 H24F 109.3 . . ?
H24D C242 H24E 109.5 . . ?
H24D C242 H24F 109.5 . . ?
H24E C242 H24F 109.5 . . ?
C231 C232 H23D 109.5 . . ?
C231 C232 H23E 109.5 . . ?
C231 C232 H23F 109.4 . . ?
H23D C232 H23E 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
C191 C192 H19D 109.5 . . ?
C191 C192 H19E 109.4 . . ?
C191 C192 H19F 109.5 . . ?
H19D C192 H19E 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C234 C239 H239 119.7 . . ?
C234 C239 C238 120.7(7) . . ?
C238 C239 H239 119.7 . . ?
C237 C238 H238 118.9 . . ?
C239 C238 C237 122.4(7) . . ?
C239 C238 H238 118.8 . . ?
C160 C161 H16D 108.6 . . ?
C160 C161 H16E 110.0 . . ?
C160 C161 H16F 109.9 . . ?
H16D C161 H16E 109.4 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.4 . . ?
C9 C14 H14 118.9 . . ?
C9 C14 C13 122.3(7) . . ?
C13 C14 H14 118.7 . . ?
C12 C13 C14 121.5(7) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.2 . . ?
C104 C105 H10D 109.4 . . ?
C104 C105 H10E 109.5 . . ?
C104 C105 H10F 109.6 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C7'D C6'D H6'D 115.0 . . ?
C7'D C6'D C5'D 129.9(16) . . ?
C5'D C6'D H6'D 115.1 . . ?
C3'D C4'D H4'D 120.5 . . ?
C3'D C4'D C5'D 118.9(18) . . ?
C5'D C4'D H4'D 120.6 . . ?
H10G C10' H10H 109.5 . . ?
H10G C10' H10I 109.5 . . ?
H10H C10' H10I 109.5 . . ?
C9'D C10' H10G 109.6 . . ?
C9'D C10' H10H 109.6 . . ?
C9'D C10' H10I 109.3 . . ?
C8'D C9'D C10' 126.9(16) . . ?
C8'D C9'D H9'D 116.8 . . ?
C10' C9'D H9'D 116.3 . . ?
C19' O1'B C20' 114.7(8) . . ?
C21' C20' O1'B 120.2(11) . . ?
C25' C20' O1'B 107.1(10) . . ?
C25' C20' C21' 132.2(15) . . ?
C20' C21' H21' 124.6 . . ?
C20' C21' C22' 111.0(12) . . ?
C22' C21' H21' 124.4 . . ?
C25' C24' H24' 116.7 . . ?
C23' C24' H24' 116.6 . . ?
C23' C24' C25' 126.7(13) . . ?
C21' C22' H22' 114.6 . . ?
C23' C22' C21' 130.8(13) . . ?
C23' C22' H22' 114.6 . . ?
C20' C25' C24' 112.6(12) . . ?
C20' C25' H25' 123.9 . . ?
C24' C25' H25' 123.5 . . ?
O1'B C19' H19G 109.5 . . ?
O1'B C19' H19H 109.4 . . ?
O1'B C19' H19I 109.4 . . ?
H19G C19' H19H 109.5 . . ?
H19G C19' H19I 109.5 . . ?
H19H C19' H19I 109.5 . . ?
C24' C23' C26' 129.9(15) . . ?
C22' C23' C24' 106.5(13) . . ?
C22' C23' C26' 123.5(14) . . ?
C23' C26' H26' 120.3 . . ?
C27' C26' C23' 120.0(17) . . ?
C27' C26' H26' 119.8 . . ?
C26' C27' H27' 119.5 . . ?
C26' C27' C28' 121.7(15) . . ?
C28' C27' H27' 118.9 . . ?
C27' C28' H28A 109.9 . . ?
C27' C28' H28B 109.9 . . ?
C27' C28' H28C 108.7 . . ?
H28A C28' H28B 109.4 . . ?
H28A C28' H28C 109.4 . . ?
H28B C28' H28C 109.5 . . ?
C15' C16' H16' 119.4 . . ?
C17' C16' C15' 121.4(7) . . ?
C17' C16' H16' 119.3 . . ?
C11' C2'C H2'C 113.3 . . ?
C11' C2'C C1'C 134.5(18) . . ?
C1'C C2'C H2'C 112.2 . . ?
C2'C C1'C H1'D 110.5 . . ?
C2'C C1'C H1'E 107.5 . . ?
C2'C C1'C H1'F 110.5 . . ?
H1'D C1'C H1'E 109.5 . . ?
H1'D C1'C H1'F 109.5 . . ?
H1'E C1'C H1'F 109.4 . . ?
C277 C301 H30A 109.5 . . ?
C277 C301 H30B 109.5 . . ?
C277 C301 H30C 109.5 . . ?
H30A C301 H30B 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C2'D C7'D H7'D 123.2 . . ?
C6'D C7'D C2'D 113.9(16) . . ?
C6'D C7'D H7'D 123.0 . . ?
C2'D C3'D C4'D 122.7(14) . . ?
C2'D C3'D H3'D 118.7 . . ?
C4'D C3'D H3'D 118.6 . . ?
C8'D C5'D C4'D 120.1(14) . . ?
C6'D C5'D C8'D 127.3(12) . . ?
C6'D C5'D C4'D 112.5(16) . . ?
C8'B C9'B H9'B 123.9 . . ?
C4'B C9'B H9'B 123.6 . . ?
C4'B C9'B C8'B 112.5(17) . . ?
O2'B C8'B C9'B 119(2) . . ?
C7'B C8'B C9'B 122(2) . . ?
C7'B C8'B O2'B 118(2) . . ?
C8'B O2'B C1A 122.8(17) . . ?
C8'B C7'B H7'B 118.5 . . ?
C8'B C7'B C6'B 123.0(16) . . ?
C6'B C7'B H7'B 118.5 . . ?
O2'B C1A H1AA 109.7 . . ?
O2'B C1A H1AB 109.7 . . ?
O2'B C1A H1AC 109.0 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C9'B C4'B H4'B 114.3 . . ?
C5'B C4'B C9'B 131.2(18) . . ?
C5'B C4'B H4'B 114.5 . . ?
C7'B C6'B H6'B 120.5 . . ?
C7'B C6'B C5'B 119.1(18) . . ?
C5'B C6'B H6'B 120.4 . . ?
C4'B C5'B C6'B 112.0(18) . . ?
C4'B C5'B C3'B 125.9(14) . . ?
C3'B C5'B C6'B 121.8(14) . . ?
C5'B C3'B H3'B 114.8 . . ?
C1'B C3'B C5'B 130.5(13) . . ?
C1'B C3'B H3'B 114.7 . . ?
C3'B C1'B H1'J 117.4 . . ?
C3'B C1'B C2'B 125.4(15) . . ?
C2'B C1'B H1'J 117.3 . . ?
C1'B C2'B H2'B 109.4 . . ?
C1'B C2'B H2'D 109.5 . . ?
C1'B C2'B H2'E 109.5 . . ?
H2'B C2'B H2'D 109.5 . . ?
H2'B C2'B H2'E 109.5 . . ?
H2'D C2'B H2'E 109.5 . . ?
C160 C77 H77A 110.4 . . ?
C160 C77 H162 108.4 . . ?
C160 C77 H77B 110.0 . . ?
H77A C77 H162 109.2 . . ?
H77A C77 H77B 109.4 . . ?
H162 C77 H77B 109.4 . . ?

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
N3 C176 C173 C172 -173.3(4) . . . . ?
N3 C176 C173 C174 6.9(5) . . . . ?
N10 C138 C135 C136 -3.0(6) . . . . ?
N10 C138 C135 C134 176.3(4) . . . . ?
N1 C166 C167 C168 -175.6(4) . . . . ?
N1 C166 C165 C164 174.0(3) . . . . ?
N4 C176 C173 C172 5.8(6) . . . . ?
N4 C176 C173 C174 -174.0(4) . . . . ?
N4 C216 C218 C223 -179.4(4) . . . . ?
N4 C216 C218 C219 -1.8(7) . . . . ?
N9 C139 C140 C141 9.2(6) . . . . ?
N9 C139 C140 C145 -170.2(4) . . . . ?
N9 C138 C135 C136 178.7(4) . . . . ?
N9 C138 C135 C134 -2.1(6) . . . . ?
N8 C139 C140 C141 -169.0(4) . . . . ?
N8 C139 C140 C145 11.7(5) . . . . ?
N5 C216 C218 C223 0.2(6) . . . . ?
N5 C216 C218 C219 177.8(4) . . . . ?
N2 C147 C148 C149 173.2(4) . . . . ?
N2 C147 C122 C244 -174.9(4) . . . . ?
N7 C205 C206 C207 -180.0(4) . . . . ?
N7 C205 C204 C203 179.9(4) . . . . ?
N16 C1 C2 C7 -176.2(4) . . . . ?
N16 C1 C2 C3 3.0(6) . . . . ?
N16 C82 C83 C88 -2.2(6) . . . . ?
N16 C82 C83 C84 178.7(4) . . . . ?
N24 C49 C54 C53 176.1(4) . . . . ?
N24 C49 C50 C51 -175.4(4) . . . . ?
N15 C82 C83 C88 178.8(4) . . . . ?
N15 C82 C83 C84 -0.3(6) . . . . ?
N17 C1 C2 C7 4.3(6) . . . . ?
N17 C1 C2 C3 -176.5(4) . . . . ?
N14 C90 C95 C94 -179.7(4) . . . . ?
N14 C90 C91 C92 -179.2(4) . . . . ?
N23 C70 C69 C68 179.1(4) . . . . ?
N23 C70 C71 C72 178.9(4) . . . . ?
N22 C30 C31 C32 -175.5(4) . . . . ?
N22 C30 C29 C28 177.4(4) . . . . ?
N13 C109 C108 C107 179.4(5) . . . . ?
N13 C109 C110 C111 -178.2(6) . . . . ?
C176 N3 C177 N5 1.4(6) . . . . ?
C176 N3 C177 C179 -177.7(3) . . . . ?
C176 N4 C216 N5 0.9(6) . . . . ?
C176 N4 C216 C218 -179.5(4) . . . . ?
N6 C187 C188 C189 173.2(5) . . . . ?
N6 C187 C186 C252 -173.2(6) . . . . ?
C41 N18 C119 N19 1.0(6) . . . . ?
C41 N18 C119 C116 -177.3(3) . . . . ?
C41 N20 C40 N19 1.3(6) . . . . ?
C41 N20 C40 C37 -177.4(4) . . . . ?
C41 C42 C47 C46 177.1(4) . . . . ?
C41 C42 C43 C44 -178.1(4) . . . . ?
C139 N9 C138 N10 -0.5(6) . . . . ?
C139 N9 C138 C135 177.7(3) . . . . ?
C139 N8 C215 N10 -1.3(6) . . . . ?
C139 N8 C215 C212 -179.9(3) . . . . ?
C139 C140 C141 C142 179.5(4) . . . . ?
C139 C140 C145 C144 179.6(4) . . . . ?
C142 C143 C144 C145 0.1(6) . . . . ?
C142 C143 C146 N2 -166.7(4) . . . . ?
C143 C142 C141 C140 1.6(6) . . . . ?
C143 C144 C145 C140 0.3(6) . . . . ?
C45 C44 C43 C42 1.0(6) . . . . ?
C45 C46 C47 C42 0.8(6) . . . . ?
C212 C211 C210 C209 0.5(7) . . . . ?
C44 C45 C46 C47 -0.3(6) . . . . ?
C44 C45 C48 N24 6.0(6) . . . . ?
C141 C142 C143 C144 -1.1(6) . . . . ?
C141 C142 C143 C146 179.2(4) . . . . ?
C141 C140 C145 C144 0.3(6) . . . . ?
C166 N1 C169 C170 179.2(4) . . . . ?
C166 C167 C168 C163 0.6(6) . . . . ?
C166 C165 C164 C163 3.0(6) . . . . ?
C179 C180 C181 C182 0.8(7) . . . . ?
C179 C183 C184 C182 2.2(7) . . . . ?
C46 C45 C44 C43 -0.6(6) . . . . ?
C46 C45 C48 N24 -176.7(4) . . . . ?
C177 N3 C176 N4 -1.7(6) . . . . ?
C177 N3 C176 C173 177.3(3) . . . . ?
C177 N5 C216 N4 -1.2(6) . . . . ?
C177 N5 C216 C218 179.3(4) . . . . ?
C177 C179 C180 C181 177.5(4) . . . . ?
C177 C179 C183 C184 -178.9(4) . . . . ?
C214 C209 C208 N7 -1.8(7) . . . . ?
C214 C209 C210 C211 -0.6(7) . . . . ?
C173 C172 C171 C170 1.4(6) . . . . ?
C173 C174 C175 C170 -1.1(6) . . . . ?
C48 N24 C49 C54 -21.4(6) . . . . ?
C48 N24 C49 C50 158.5(4) . . . . ?
C48 C45 C44 C43 176.6(4) . . . . ?
C48 C45 C46 C47 -177.7(4) . . . . ?
C138 N10 C215 N8 0.3(6) . . . . ?
C138 N10 C215 C212 178.8(3) . . . . ?
C138 N9 C139 N8 -0.6(6) . . . . ?
C138 N9 C139 C140 -178.6(3) . . . . ?
C138 C135 C136 C137 179.4(4) . . . . ?
C138 C135 C134 C133 -178.0(5) . . . . ?
C49 N24 C48 C45 -177.1(3) . . . . ?
C49 C54 C53 C52 0.4(7) . . . . ?
C202 C207 C206 C205 0.6(7) . . . . ?
C202 C203 C204 C205 -0.4(7) . . . . ?
C171 C170 C175 C174 -0.1(6) . . . . ?
C171 C170 C169 N1 -5.2(7) . . . . ?
C171 C172 C173 C176 177.7(4) . . . . ?
C171 C172 C173 C174 -2.6(6) . . . . ?
C116 C115 C114 C113 0.4(7) . . . . ?
C116 C117 C118 C113 -0.3(7) . . . . ?
C175 C170 C171 C172 -0.1(6) . . . . ?
C175 C170 C169 N1 177.9(4) . . . . ?
C175 C174 C173 C176 -177.9(4) . . . . ?
C175 C174 C173 C172 2.4(6) . . . . ?
C209 C214 C213 C212 -0.3(6) . . . . ?
O3'B C15' C14' C13' -178.4(6) . . . . ?
O3'B C15' C16' C17' 178.8(8) . . . . ?
C144 C143 C146 N2 13.6(6) . . . . ?
C47 C42 C41 N18 -175.8(4) . . . . ?
C47 C42 C41 N20 3.1(6) . . . . ?
C47 C42 C43 C44 -0.6(6) . . . . ?
C43 C42 C41 N18 1.6(6) . . . . ?
C43 C42 C41 N20 -179.5(4) . . . . ?
C43 C42 C47 C46 -0.4(6) . . . . ?
C37 C36 C35 C55 0.2(8) . . . . ?
C169 N1 C166 C167 44.3(5) . . . . ?
C169 N1 C166 C165 -135.2(4) . . . . ?
C169 C170 C171 C172 -177.0(4) . . . . ?
C169 C170 C175 C174 177.0(4) . . . . ?
C119 N18 C41 N20 -3.2(6) . . . . ?
C119 N18 C41 C42 175.7(3) . . . . ?
C119 N19 C40 N20 -3.1(6) . . . . ?
C119 N19 C40 C37 175.6(4) . . . . ?
C119 C116 C115 C114 177.7(4) . . . . ?
C119 C116 C117 C118 -177.8(4) . . . . ?
C147 N2 C146 C143 -172.6(3) . . . . ?
C147 C148 C149 C150 0.8(6) . . . . ?
C147 C122 C244 C150 2.5(6) . . . . ?
C81 C78 C79 C74 -2.4(7) . . . . ?
C253 C59 C56 C52 -40.7(5) . . . . ?
C253 C59 C56 C58 81.0(4) . . . . ?
C253 C59 C56 C57 -160.6(3) . . . . ?
C253 C59 C62 C61 0.1(6) . . . . ?
C253 C63 C64 C67 41.3(5) . . . . ?
C253 C63 C64 C66 -81.0(4) . . . . ?
C253 C63 C64 C65 161.4(3) . . . . ?
C253 C63 C60 C61 -0.5(6) . . . . ?
C40 N19 C119 N18 1.9(6) . . . . ?
C40 N19 C119 C116 -179.7(4) . . . . ?
C40 N20 C41 N18 2.1(6) . . . . ?
C40 N20 C41 C42 -176.7(3) . . . . ?
C40 C37 C38 C39 175.9(4) . . . . ?
C40 C37 C36 C35 -176.1(5) . . . . ?
N11 C127 C130 C129 -178.0(4) . . . . ?
N11 C127 C126 C125 176.9(4) . . . . ?
C70 N23 C73 C74 -179.8(4) . . . . ?
C70 C69 C68 C67 2.4(7) . . . . ?
C70 C71 C72 C67 1.3(7) . . . . ?
C135 C136 C137 C132 -0.8(7) . . . . ?
C135 C134 C133 C132 -2.0(10) . . . . ?
C216 N4 C176 N3 0.6(6) . . . . ?
C216 N4 C176 C173 -178.3(3) . . . . ?
C216 N5 C177 N3 -0.1(6) . . . . ?
C216 N5 C177 C179 179.0(4) . . . . ?
C216 C218 C223 C222 177.0(4) . . . . ?
C216 C218 C219 C220 -176.6(5) . . . . ?
C215 N10 C138 N9 0.7(6) . . . . ?
C215 N10 C138 C135 -177.5(3) . . . . ?
C215 N8 C139 N9 1.4(6) . . . . ?
C215 N8 C139 C140 179.5(3) . . . . ?
C215 C212 C213 C214 178.4(4) . . . . ?
C215 C212 C211 C210 -178.6(4) . . . . ?
C74 C75 C76 C81 -2.9(6) . . . . ?
C59 C253 C63 C64 -178.2(3) . . . . ?
C59 C253 C63 C60 1.7(5) . . . . ?
C59 C56 C52 C53 -52.8(5) . . . . ?
C59 C56 C52 C51 129.2(4) . . . . ?
C59 C62 C61 C60 1.0(7) . . . . ?
C39 C55 C33 N22 162.5(4) . . . . ?
C39 C55 C35 C36 -1.5(8) . . . . ?
C80 N15 C82 N16 0.0(6) . . . . ?
C80 N15 C82 C83 178.9(4) . . . . ?
C80 N17 C1 N16 0.4(6) . . . . ?
C80 N17 C1 C2 179.9(4) . . . . ?
C80 C81 C78 C79 179.9(4) . . . . ?
C80 C81 C76 C75 -177.3(4) . . . . ?
C213 C212 C215 N10 14.1(6) . . . . ?
C213 C212 C215 N8 -167.3(4) . . . . ?
C213 C212 C211 C210 -0.2(7) . . . . ?
C213 C214 C209 C208 178.0(4) . . . . ?
C213 C214 C209 C210 0.6(6) . . . . ?
C197 C198 C199 C202 148.0(4) . . . . ?
C197 C198 C199 C200 -90.4(4) . . . . ?
C197 C198 C199 C201 29.2(5) . . . . ?
C146 N2 C147 C148 44.5(5) . . . . ?
C146 N2 C147 C122 -140.9(4) . . . . ?
C146 C143 C144 C145 179.9(4) . . . . ?
C34 C194 C195 C196 0.2(6) . . . . ?
C34 C194 C191 C190 43.5(5) . . . . ?
C34 C194 C191 C193 -79.0(5) . . . . ?
C34 C194 C191 C192 162.4(4) . . . . ?
C34 C198 C199 C202 -33.9(5) . . . . ?
C34 C198 C199 C200 87.6(4) . . . . ?
C34 C198 C199 C201 -152.8(4) . . . . ?
C115 C116 C119 N18 3.9(6) . . . . ?
C115 C116 C119 N19 -174.6(4) . . . . ?
C115 C116 C117 C118 2.2(7) . . . . ?
C55 C39 C38 C37 0.1(7) . . . . ?
C56 C59 C62 C61 178.6(4) . . . . ?
C56 C52 C53 C54 -175.7(4) . . . . ?
C56 C52 C51 C50 176.3(4) . . . . ?
C54 C49 C50 C51 4.5(7) . . . . ?
C194 C34 C198 C197 -1.7(6) . . . . ?
C194 C34 C198 C199 -179.8(4) . . . . ?
C194 C195 C196 C197 -0.6(6) . . . . ?
C52 C51 C50 C49 -1.7(8) . . . . ?
C136 C135 C134 C133 1.3(8) . . . . ?
C136 C137 C132 C131 179.9(4) . . . . ?
C136 C137 C132 C133 0.1(7) . . . . ?
N12 C225 C230 C229 176.7(5) . . . . ?
N12 C225 C226 C227 -178.9(5) . . . . ?
C73 N23 C70 C69 -146.9(4) . . . . ?
C73 N23 C70 C71 36.2(6) . . . . ?
C73 C74 C75 C76 -178.3(4) . . . . ?
C73 C74 C79 C78 -179.1(4) . . . . ?
C208 N7 C205 C206 -140.8(4) . . . . ?
C208 N7 C205 C204 41.7(6) . . . . ?
C208 C209 C210 C211 -178.3(4) . . . . ?
C207 C202 C199 C198 111.4(4) . . . . ?
C207 C202 C199 C200 -8.1(6) . . . . ?
C207 C202 C199 C201 -128.1(4) . . . . ?
C207 C202 C203 C204 -1.4(7) . . . . ?
C167 C166 C165 C164 -5.6(5) . . . . ?
C180 C179 C177 N3 7.4(6) . . . . ?
C180 C179 C177 N5 -171.7(4) . . . . ?
C180 C179 C183 C184 0.1(6) . . . . ?
C78 C81 C80 N15 -178.8(4) . . . . ?
C78 C81 C80 N17 2.4(6) . . . . ?
C78 C81 C76 C75 0.7(6) . . . . ?
C1 N16 C82 N15 1.3(6) . . . . ?
C1 N16 C82 C83 -177.6(4) . . . . ?
C1 N17 C80 N15 1.1(6) . . . . ?
C1 N17 C80 C81 179.8(4) . . . . ?
C1 C2 C7 C6 179.2(4) . . . . ?
C1 C2 C3 C4 -179.2(5) . . . . ?
C198 C197 C196 C195 -0.2(6) . . . . ?
C198 C34 C194 C195 0.9(6) . . . . ?
C198 C34 C194 C191 175.0(4) . . . . ?
C75 C74 C73 N23 163.2(4) . . . . ?
C75 C74 C79 C78 0.2(6) . . . . ?
C82 N16 C1 N17 -1.5(6) . . . . ?
C82 N16 C1 C2 179.0(4) . . . . ?
C82 N15 C80 N17 -1.2(6) . . . . ?
C82 N15 C80 C81 -180.0(4) . . . . ?
C82 C83 C88 C87 -178.5(4) . . . . ?
C82 C83 C84 C85 177.9(5) . . . . ?
C90 N14 C89 C86 176.5(4) . . . . ?
C90 C95 C94 C93 -1.1(7) . . . . ?
C90 C91 C92 C93 -1.0(7) . . . . ?
C148 C147 C122 C244 -0.1(6) . . . . ?
C69 C70 C71 C72 2.0(6) . . . . ?
C69 C68 C67 C72 0.9(6) . . . . ?
C69 C68 C67 C64 -178.5(4) . . . . ?
C137 C132 C131 N11 -168.6(5) . . . . ?
C137 C132 C133 C134 1.3(9) . . . . ?
C165 C166 C167 C168 3.9(6) . . . . ?
C205 N7 C208 C209 -173.9(4) . . . . ?
C122 C147 C148 C149 -1.4(6) . . . . ?
C122 C244 C150 C149 -3.1(6) . . . . ?
C122 C244 C150 C151 173.3(4) . . . . ?
C199 C202 C207 C206 -177.2(4) . . . . ?
C199 C202 C203 C204 177.2(4) . . . . ?
C145 C140 C141 C142 -1.2(6) . . . . ?
C22 C23 C18 C15 -176.7(4) . . . . ?
C22 C23 C18 C19 3.5(7) . . . . ?
C22 C21 C20 C19 2.0(8) . . . . ?
C195 C194 C191 C190 -142.7(4) . . . . ?
C195 C194 C191 C193 94.8(5) . . . . ?
C195 C194 C191 C192 -23.9(6) . . . . ?
C68 C67 C72 C71 -2.8(6) . . . . ?
C68 C67 C64 C63 58.7(5) . . . . ?
C68 C67 C64 C66 178.6(4) . . . . ?
C68 C67 C64 C65 -63.9(5) . . . . ?
C63 C253 C59 C56 179.9(3) . . . . ?
C63 C253 C59 C62 -1.6(5) . . . . ?
C63 C60 C61 C62 -0.8(8) . . . . ?
C38 C37 C40 N19 -174.1(4) . . . . ?
C38 C37 C40 N20 4.6(6) . . . . ?
C38 C37 C36 C35 1.3(8) . . . . ?
C38 C39 C55 C33 -174.4(4) . . . . ?
C38 C39 C55 C35 1.4(7) . . . . ?
C87 C86 C89 N14 12.5(8) . . . . ?
C87 C86 C85 C84 -1.1(8) . . . . ?
C83 C84 C85 C86 1.5(9) . . . . ?
C244 C150 C149 C148 1.5(6) . . . . ?
C244 C150 C151 C154 61.7(5) . . . . ?
C244 C150 C151 C152 -179.8(4) . . . . ?
C244 C150 C151 C153 -61.8(5) . . . . ?
C33 N22 C30 C31 -49.3(6) . . . . ?
C33 N22 C30 C29 135.4(4) . . . . ?
C33 C55 C35 C36 174.3(5) . . . . ?
C218 C223 C222 C221 0.0(8) . . . . ?
C218 C219 C220 C221 -0.8(9) . . . . ?
C76 C81 C80 N15 -0.9(6) . . . . ?
C76 C81 C80 N17 -179.7(4) . . . . ?
C76 C81 C78 C79 2.0(6) . . . . ?
C103 C243 C99 C100 -0.9(6) . . . . ?
C103 C243 C99 C96 -178.5(4) . . . . ?
C23 C22 C24 C27 -39.9(6) . . . . ?
C23 C22 C24 C26 81.4(5) . . . . ?
C23 C22 C24 C25 -158.3(4) . . . . ?
C23 C22 C21 C20 1.2(7) . . . . ?
C23 C18 C19 C20 -0.1(7) . . . . ?
C30 N22 C33 C55 178.4(4) . . . . ?
C30 C31 C32 C27 -1.3(6) . . . . ?
C30 C29 C28 C27 -1.9(7) . . . . ?
N21 C9 C14 C13 175.1(9) . . . . ?
C211 C212 C215 N10 -167.6(4) . . . . ?
C211 C212 C215 N8 11.1(6) . . . . ?
C211 C212 C213 C214 0.1(6) . . . . ?
C79 C74 C73 N23 -17.6(6) . . . . ?
C79 C74 C75 C76 2.5(6) . . . . ?
C203 C202 C207 C206 1.3(6) . . . . ?
C203 C202 C199 C198 -67.1(5) . . . . ?
C203 C202 C199 C200 173.3(4) . . . . ?
C203 C202 C199 C201 53.4(5) . . . . ?
C243 C103 C102 C101 0.6(6) . . . . ?
C243 C103 C104 C246 43.1(6) . . . . ?
C243 C103 C104 C106 163.3(5) . . . . ?
C243 C103 C104 C105 -79.0(5) . . . . ?
C243 C99 C100 C101 0.2(6) . . . . ?
C243 C99 C96 C93 -44.1(5) . . . . ?
C243 C99 C96 C97 76.5(5) . . . . ?
C243 C99 C96 C98 -164.3(5) . . . . ?
C15 C18 C19 C20 -179.9(4) . . . . ?
C15 C12 C11 C10 175.1(5) . . . . ?
C15 C12 C13 C14 -172.7(9) . . . . ?
C71 C70 C69 C68 -3.8(6) . . . . ?
C72 C67 C64 C63 -120.7(4) . . . . ?
C72 C67 C64 C66 -0.8(6) . . . . ?
C72 C67 C64 C65 116.8(5) . . . . ?
C210 C209 C208 N7 175.6(4) . . . . ?
C183 C179 C177 N3 -173.5(4) . . . . ?
C183 C179 C177 N5 7.3(6) . . . . ?
C183 C179 C180 C181 -1.6(7) . . . . ?
C18 C15 C12 C11 39.7(6) . . . . ?
C18 C15 C12 C13 -147.1(7) . . . . ?
C53 C52 C51 C50 -1.8(7) . . . . ?
C184 C182 C181 C180 1.4(7) . . . . ?
C184 C182 C185 N6 -158.7(5) . . . . ?
C206 C205 C204 C203 2.3(7) . . . . ?
C114 C113 C112 N13 7.4(8) . . . . ?
C114 C113 C118 C117 -1.5(7) . . . . ?
C64 C63 C60 C61 179.4(4) . . . . ?
C64 C67 C72 C71 176.6(4) . . . . ?
C204 C205 C206 C207 -2.4(6) . . . . ?
C51 C52 C53 C54 2.5(7) . . . . ?
C86 C87 C88 C83 -0.4(7) . . . . ?
C181 C182 C184 C183 -2.9(7) . . . . ?
C181 C182 C185 N6 20.4(8) . . . . ?
C117 C116 C119 N18 -176.2(4) . . . . ?
C117 C116 C119 N19 5.4(6) . . . . ?
C117 C116 C115 C114 -2.3(7) . . . . ?
C31 C30 C29 C28 1.9(6) . . . . ?
C112 N13 C109 C108 6.9(9) . . . . ?
C112 N13 C109 C110 -172.9(6) . . . . ?
C112 C113 C114 C115 -178.2(4) . . . . ?
C112 C113 C118 C117 178.1(4) . . . . ?
C95 C90 C91 C92 -2.0(7) . . . . ?
C88 C87 C86 C89 -179.0(5) . . . . ?
C88 C87 C86 C85 0.6(7) . . . . ?
C88 C83 C84 C85 -1.2(8) . . . . ?
C91 C90 C95 C94 3.0(7) . . . . ?
C196 C197 C198 C34 1.2(6) . . . . ?
C196 C197 C198 C199 179.3(4) . . . . ?
C50 C49 C54 C53 -3.8(7) . . . . ?
C190 C189 C188 C187 1.8(9) . . . . ?
C94 C93 C92 C91 2.8(7) . . . . ?
C94 C93 C96 C99 -53.5(6) . . . . ?
C94 C93 C96 C97 -169.8(5) . . . . ?
C94 C93 C96 C98 69.5(6) . . . . ?
C102 C103 C243 C99 0.5(6) . . . . ?
C102 C103 C104 C246 -140.2(4) . . . . ?
C102 C103 C104 C106 -20.0(7) . . . . ?
C102 C103 C104 C105 97.7(5) . . . . ?
C102 C101 C100 C99 0.9(7) . . . . ?
C131 N11 C127 C130 -123.2(5) . . . . ?
C131 N11 C127 C126 59.7(7) . . . . ?
C131 C132 C133 C134 -178.5(5) . . . . ?
C246 C107 C108 C109 -0.2(10) . . . . ?
C29 C30 C31 C32 -0.3(6) . . . . ?
C164 C163 C168 C167 -3.2(6) . . . . ?
C164 C163 C160 C158 121.9(5) . . . . ?
C164 C163 C160 C162 -125.0(5) . . . . ?
C164 C163 C160 C161 0.2(8) . . . . ?
C164 C163 C160 C77 -72.3(9) . . . . ?
C185 N6 C187 C188 45.2(7) . . . . ?
C185 N6 C187 C186 -138.6(6) . . . . ?
C185 C182 C184 C183 176.2(4) . . . . ?
C185 C182 C181 C180 -177.7(4) . . . . ?
C36 C37 C40 N19 3.1(6) . . . . ?
C36 C37 C40 N20 -178.1(4) . . . . ?
C36 C37 C38 C39 -1.4(7) . . . . ?
C17 C15 C18 C23 -70.9(5) . . . . ?
C17 C15 C18 C19 108.8(5) . . . . ?
C17 C15 C12 C11 159.2(5) . . . . ?
C17 C15 C12 C13 -27.7(8) . . . . ?
C118 C113 C114 C115 1.5(7) . . . . ?
C118 C113 C112 N13 -172.2(5) . . . . ?
C89 N14 C90 C95 151.2(4) . . . . ?
C89 N14 C90 C91 -31.6(6) . . . . ?
C89 C86 C85 C84 178.4(5) . . . . ?
C154 C159 C158 C157 -1.5(7) . . . . ?
C154 C159 C158 C160 -179.0(5) . . . . ?
C154 C155 C156 C157 -0.6(7) . . . . ?
C24 C22 C23 C18 176.0(4) . . . . ?
C24 C22 C21 C20 -178.9(4) . . . . ?
C24 C27 C28 C29 176.7(4) . . . . ?
C24 C27 C32 C31 -174.9(4) . . . . ?
C149 C150 C151 C154 -122.1(4) . . . . ?
C149 C150 C151 C152 -3.6(5) . . . . ?
C149 C150 C151 C153 114.4(5) . . . . ?
C151 C150 C149 C148 -174.8(4) . . . . ?
C151 C154 C159 C158 175.0(4) . . . . ?
C151 C154 C155 C156 -173.9(4) . . . . ?
C62 C59 C56 C52 140.8(4) . . . . ?
C62 C59 C56 C58 -97.5(5) . . . . ?
C62 C59 C56 C57 20.9(5) . . . . ?
C124 C125 C126 C127 1.3(6) . . . . ?
C124 C241 C236 C235 8.4(10) . . . . ?
C124 C241 C236 C237 -176.6(7) . . . . ?
C28 C27 C24 C22 -57.9(5) . . . . ?
C28 C27 C24 C26 -177.3(4) . . . . ?
C28 C27 C24 C25 63.8(5) . . . . ?
C28 C27 C32 C31 1.3(6) . . . . ?
C191 C194 C195 C196 -173.8(4) . . . . ?
C191 C190 C189 C188 -171.7(5) . . . . ?
C191 C190 C252 C186 172.2(6) . . . . ?
C109 N13 C112 C113 176.8(4) . . . . ?
C109 C110 C111 C246 -2.4(12) . . . . ?
C32 C27 C24 C22 118.3(5) . . . . ?
C32 C27 C24 C26 -1.1(6) . . . . ?
C32 C27 C24 C25 -120.0(5) . . . . ?
C32 C27 C28 C29 0.3(6) . . . . ?
C223 C218 C219 C220 1.0(8) . . . . ?
C58 C56 C52 C53 -172.4(4) . . . . ?
C58 C56 C52 C51 9.6(6) . . . . ?
C21 C22 C23 C18 -4.0(7) . . . . ?
C21 C22 C24 C27 140.2(4) . . . . ?
C21 C22 C24 C26 -98.5(5) . . . . ?
C21 C22 C24 C25 21.7(6) . . . . ?
C21 C20 C19 C18 -2.5(7) . . . . ?
C2 C7 C6 C5 0.1(7) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C16 C15 C18 C23 169.2(4) . . . . ?
C16 C15 C18 C19 -11.0(6) . . . . ?
C16 C15 C12 C11 -83.4(6) . . . . ?
C16 C15 C12 C13 89.8(8) . . . . ?
C168 C163 C164 C165 1.4(6) . . . . ?
C168 C163 C160 C158 -60.7(7) . . . . ?
C168 C163 C160 C162 52.4(5) . . . . ?
C168 C163 C160 C161 177.6(7) . . . . ?
C168 C163 C160 C77 105.1(7) . . . . ?
C84 C83 C88 C87 0.7(7) . . . . ?
C159 C154 C151 C150 39.2(6) . . . . ?
C159 C154 C151 C152 -82.5(5) . . . . ?
C159 C154 C151 C153 159.2(4) . . . . ?
C159 C154 C155 C156 1.2(7) . . . . ?
C159 C158 C157 C156 2.1(7) . . . . ?
C159 C158 C160 C163 -36.9(8) . . . . ?
C159 C158 C160 C162 -148.7(5) . . . . ?
C159 C158 C160 C161 86.8(8) . . . . ?
C159 C158 C160 C77 161.1(9) . . . . ?
C12 C15 C18 C23 50.0(6) . . . . ?
C12 C15 C18 C19 -130.2(4) . . . . ?
C100 C101 C102 C103 -1.3(6) . . . . ?
C100 C99 C96 C93 138.4(4) . . . . ?
C100 C99 C96 C97 -100.9(5) . . . . ?
C100 C99 C96 C98 18.2(7) . . . . ?
C187 N6 C185 C182 -178.2(4) . . . . ?
C187 C186 C252 C190 -2.0(11) . . . . ?
C7 C2 C3 C4 0.0(8) . . . . ?
C158 C157 C156 C155 -1.2(7) . . . . ?
C92 C93 C94 C95 -1.8(7) . . . . ?
C92 C93 C96 C99 127.1(5) . . . . ?
C92 C93 C96 C97 10.8(7) . . . . ?
C92 C93 C96 C98 -110.0(5) . . . . ?
C125 C124 C129 C130 0.6(7) . . . . ?
C125 C124 C241 C236 -109.1(6) . . . . ?
C125 C124 C241 C240 8.5(6) . . . . ?
C125 C124 C241 C242 128.4(6) . . . . ?
C155 C154 C151 C150 -145.8(4) . . . . ?
C155 C154 C151 C152 92.6(5) . . . . ?
C155 C154 C151 C153 -25.8(6) . . . . ?
C155 C154 C159 C158 -0.2(7) . . . . ?
C127 N11 C131 C132 -176.8(5) . . . . ?
C127 C130 C129 C124 0.6(7) . . . . ?
C35 C55 C33 N22 -13.2(7) . . . . ?
C60 C63 C64 C67 -138.6(4) . . . . ?
C60 C63 C64 C66 99.1(5) . . . . ?
C60 C63 C64 C65 -18.5(5) . . . . ?
C157 C158 C160 C163 145.8(5) . . . . ?
C157 C158 C160 C162 33.9(6) . . . . ?
C157 C158 C160 C161 -90.5(9) . . . . ?
C157 C158 C160 C77 -16.3(12) . . . . ?
C224 N12 C225 C230 34.4(8) . . . . ?
C224 N12 C225 C226 -148.7(5) . . . . ?
C224 C221 C222 C223 -175.6(5) . . . . ?
C224 C221 C220 C219 175.9(5) . . . . ?
C107 C246 C104 C103 49.0(7) . . . . ?
C107 C246 C104 C106 -73.9(7) . . . . ?
C107 C246 C104 C105 168.2(6) . . . . ?
C107 C246 C111 C110 1.3(10) . . . . ?
C222 C221 C224 N12 -175.7(5) . . . . ?
C222 C221 C220 C219 0.1(8) . . . . ?
C225 N12 C224 C221 -176.9(5) . . . . ?
C225 C230 C229 C228 1.7(10) . . . . ?
C225 C226 C227 C228 2.2(9) . . . . ?
C85 C86 C89 N14 -167.0(5) . . . . ?
C219 C218 C223 C222 -0.7(7) . . . . ?
C130 C127 C126 C125 -0.1(6) . . . . ?
C57 C56 C52 C53 69.5(5) . . . . ?
C57 C56 C52 C51 -108.5(5) . . . . ?
C10 C9 C14 C13 4.5(15) . . . . ?
C11 C12 C13 C14 0.8(14) . . . . ?
C11 C10 C9 N21 -171.7(5) . . . . ?
C11 C10 C9 C14 -2.2(10) . . . . ?
C126 C127 C130 C129 -0.8(6) . . . . ?
C3 C2 C7 C6 0.0(7) . . . . ?
C104 C103 C243 C99 177.3(4) . . . . ?
C104 C103 C102 C101 -176.1(4) . . . . ?
C104 C246 C107 C108 -179.8(6) . . . . ?
C104 C246 C111 C110 -179.0(6) . . . . ?
C6 C5 C8 N21 0.6(8) . . . . ?
C6 C5 C4 C3 0.2(8) . . . . ?
C134 C135 C136 C137 0.1(7) . . . . ?
C8 N21 C9 C10 -26.1(9) . . . . ?
C8 N21 C9 C14 164.2(7) . . . . ?
C8 C5 C6 C7 -178.4(4) . . . . ?
C8 C5 C4 C3 178.4(5) . . . . ?
C189 C190 C191 C194 -134.2(5) . . . . ?
C189 C190 C191 C193 -14.7(7) . . . . ?
C189 C190 C191 C192 103.6(6) . . . . ?
C189 C190 C252 C186 0.8(9) . . . . ?
C108 C109 C110 C111 2.0(10) . . . . ?
C96 C93 C94 C95 178.7(4) . . . . ?
C96 C93 C92 C91 -177.7(5) . . . . ?
C96 C99 C100 C101 177.7(4) . . . . ?
C15' C14' C13' C12' -1.2(12) . . . . ?
C129 C124 C125 C126 -1.5(6) . . . . ?
C129 C124 C241 C236 67.3(7) . . . . ?
C129 C124 C241 C240 -175.1(4) . . . . ?
C129 C124 C241 C242 -55.2(7) . . . . ?
C188 C187 C186 C252 3.1(10) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C4 C5 C8 N21 -177.6(5) . . . . ?
C230 C225 C226 C227 -1.8(8) . . . . ?
C12' C11' C2'A C1'A 177.6(6) . . . . ?
C12' C11' C2'C C1'C 174.4(14) . . . . ?
C12' C17' C16' C15' 0.3(14) . . . . ?
C9 N21 C8 C5 175.9(5) . . . . ?
C9 C10 C11 C12 -0.9(9) . . . . ?
C9 C14 C13 C12 -3.9(18) . . . . ?
C133 C132 C131 N11 11.2(8) . . . . ?
C220 C221 C224 N12 8.5(8) . . . . ?
C220 C221 C222 C223 0.3(8) . . . . ?
C241 C124 C125 C126 174.9(4) . . . . ?
C241 C124 C129 C130 -176.1(4) . . . . ?
C241 C236 C237 C238 -177.6(8) . . . . ?
C160 C163 C164 C165 178.9(4) . . . . ?
C160 C163 C168 C167 179.2(4) . . . . ?
C160 C158 C157 C156 179.6(5) . . . . ?
C226 C225 C230 C229 -0.1(9) . . . . ?
C186 C187 C188 C189 -3.0(9) . . . . ?
C252 C190 C191 C194 55.3(6) . . . . ?
C252 C190 C191 C193 174.8(5) . . . . ?
C252 C190 C191 C192 -67.0(6) . . . . ?
C252 C190 C189 C188 -0.6(8) . . . . ?
C110 C109 C108 C107 -0.8(9) . . . . ?
C235 C236 C237 C238 -2.3(13) . . . . ?
C235 C234 C231 C228 -30.1(12) . . . . ?
C235 C234 C231 C233 -147.1(8) . . . . ?
C235 C234 C231 C232 89.6(9) . . . . ?
C235 C234 C239 C238 2.6(16) . . . . ?
C11' C12' C17' C16' -179.2(8) . . . . ?
C11' C12' C13' C14' 179.7(7) . . . . ?
O1'D C2'D C7'D C6'D 178.3(17) . . . . ?
O1'D C2'D C3'D C4'D 178.0(18) . . . . ?
C14' C15' C16' C17' -1.6(13) . . . . ?
C236 C235 C234 C231 -177.4(8) . . . . ?
C236 C235 C234 C239 -4.5(14) . . . . ?
C236 C237 C238 C239 0.8(16) . . . . ?
C111 C246 C107 C108 -0.1(9) . . . . ?
C111 C246 C104 C103 -130.6(6) . . . . ?
C111 C246 C104 C106 106.4(7) . . . . ?
C111 C246 C104 C105 -11.4(8) . . . . ?
C227 C228 C229 C230 -1.2(10) . . . . ?
C227 C228 C231 C234 -65.0(8) . . . . ?
C227 C228 C231 C233 55.5(9) . . . . ?
C227 C228 C231 C232 176.5(6) . . . . ?
C229 C228 C227 C226 -0.7(9) . . . . ?
C229 C228 C231 C234 115.7(8) . . . . ?
C229 C228 C231 C233 -123.8(8) . . . . ?
C229 C228 C231 C232 -2.8(8) . . . . ?
C18' O3'B C15' C14' -7.2(9) . . . . ?
C18' O3'B C15' C16' 172.4(7) . . . . ?
C234 C235 C236 C241 179.4(8) . . . . ?
C234 C235 C236 C237 4.3(13) . . . . ?
C234 C239 C238 C237 -1.1(18) . . . . ?
C240 C241 C236 C235 -111.4(8) . . . . ?
C240 C241 C236 C237 63.6(8) . . . . ?
C17' C12' C11' C2'A 15.9(11) . . . . ?
C17' C12' C11' C2'C 155.9(16) . . . . ?
C17' C12' C13' C14' -0.1(12) . . . . ?
C231 C228 C227 C226 179.9(5) . . . . ?
C231 C228 C229 C230 178.1(5) . . . . ?
C231 C234 C239 C238 175.9(10) . . . . ?
C13' C12' C11' C2'A -163.8(8) . . . . ?
C13' C12' C11' C2'C -23.8(18) . . . . ?
C13' C12' C17' C16' 0.5(12) . . . . ?
C242 C241 C236 C235 129.1(8) . . . . ?
C242 C241 C236 C237 -55.9(10) . . . . ?
C239 C234 C231 C228 157.3(9) . . . . ?
C239 C234 C231 C233 40.2(12) . . . . ?
C239 C234 C231 C232 -83.1(10) . . . . ?
C13 C12 C11 C10 1.5(9) . . . . ?
C9'D C8'D C5'D C6'D 169(3) . . . . ?
C9'D C8'D C5'D C4'D -9(4) . . . . ?
O1'B C20' C21' C22' 176.4(10) . . . . ?
O1'B C20' C25' C24' -174.2(10) . . . . ?
C20' C21' C22' C23' -5(2) . . . . ?
C21' C20' C25' C24' -2(2) . . . . ?
C21' C22' C23' C24' 2(3) . . . . ?
C21' C22' C23' C26' -175.8(17) . . . . ?
C24' C23' C26' C27' -7(4) . . . . ?
C22' C23' C26' C27' 170.3(19) . . . . ?
C25' C20' C21' C22' 5(2) . . . . ?
C25' C24' C23' C22' 2(2) . . . . ?
C25' C24' C23' C26' 179.5(19) . . . . ?
C19' O1'B C20' C21' 4.6(15) . . . . ?
C19' O1'B C20' C25' 177.9(10) . . . . ?
C23' C24' C25' C20' -2(2) . . . . ?
C23' C26' C27' C28' -176.2(18) . . . . ?
C16' C15' C14' C13' 2.0(11) . . . . ?
C7'D C2'D O1'D C1'D 8(3) . . . . ?
C7'D C2'D C3'D C4'D -5(3) . . . . ?
C7'D C6'D C5'D C8'D -175(2) . . . . ?
C7'D C6'D C5'D C4'D 4(3) . . . . ?
C3'D C2'D O1'D C1'D -174.8(17) . . . . ?
C3'D C2'D C7'D C6'D 1(3) . . . . ?
C3'D C4'D C5'D C8'D 172(2) . . . . ?
C3'D C4'D C5'D C6'D -7(3) . . . . ?
C5'D C8'D C9'D C10' 176(2) . . . . ?
C5'D C6'D C7'D C2'D -1(3) . . . . ?
C5'D C4'D C3'D C2'D 8(3) . . . . ?
C9'B C8'B O2'B C1A 6(4) . . . . ?
C9'B C8'B C7'B C6'B -6(5) . . . . ?
C9'B C4'B C5'B C6'B -8(4) . . . . ?
C9'B C4'B C5'B C3'B 178(3) . . . . ?
C8'B C9'B C4'B C5'B 6(5) . . . . ?
C8'B C7'B C6'B C5'B 4(3) . . . . ?
O2'B C8'B C7'B C6'B -173(2) . . . . ?
C7'B C8'B O2'B C1A 173(2) . . . . ?
C7'B C6'B C5'B C4'B 3(3) . . . . ?
C7'B C6'B C5'B C3'B 177.2(17) . . . . ?
C4'B C9'B C8'B O2'B 168(3) . . . . ?
C4'B C9'B C8'B C7'B 2(4) . . . . ?
C4'B C5'B C3'B C1'B -179(3) . . . . ?
C6'B C5'B C3'B C1'B 8(3) . . . . ?
C5'B C3'B C1'B C2'B -179(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.682 0.000 0.000 1498.8 347.5 ?
2 0.347 0.444 0.147 7.3 0.0 ?
3 0.653 0.556 0.853 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.672
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FPOC-2
_database_code_depnum_ccdc_archive 'CCDC 2223959'
loop_
_audit_author_name
_audit_author_address
FPOC-b
;JINAN University
China
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-10-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C120 H102 N12), 0.5(C8 H10 O2), C4.5 H6 O1.5, 0.5(C4 H10 O), 0.5(C4 H9 O), 0.5(C4 H8 O)'
_chemical_formula_sum            'C254.50 H230.50 N24 O4'
_chemical_formula_weight         3689.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.9556(2)
_cell_length_b                   20.7153(3)
_cell_length_c                   34.7642(4)
_cell_angle_alpha                98.8240(10)
_cell_angle_beta                 92.0070(10)
_cell_angle_gamma                101.6620(10)
_cell_volume                     11094.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31430
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      70.9580
_cell_measurement_theta_min      2.8310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3915
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            134025
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.708
_diffrn_reflns_theta_min         2.578
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  71.00   0.50    1.00    --   42.30 -82.00-180.00  180
  2  ω    -31.00  68.00   0.50    1.00    --   42.30 -57.00 -90.00  198
  3  ω     80.00 131.00   0.50    1.00    --   42.30  77.00  90.00  102
  4  ω    -23.00  75.00   0.50    1.00    --   42.30 -82.00  60.00  196
  5  ω     45.00  80.00   0.50    1.00    --   42.30 -77.00   0.00   70
  6  ω    -33.00  49.00   0.50    1.00    --   42.30 -82.00-150.00  164
  7  ω    -34.00  32.00   0.50    1.00    --   42.30 -77.00   0.00  132
  8  ω    -30.00  30.00   0.50    1.00    --   42.30 -82.00  90.00  120
  9  ω     40.00 143.00   0.50    1.50    --  101.60 -82.00 120.00  206
 10  ω     35.00  61.00   0.50    1.50    --  101.60 -82.00-120.00   52
 11  ω     37.00 122.00   0.50    1.50    --  101.60 -82.00 150.00  170
 12  ω     15.00 112.00   0.50    1.50    --  101.60 -50.00 -30.00  194
 13  ω     73.00 101.00   0.50    1.50    --  101.60 -82.00  30.00   56
 14  ω     75.00 100.00   0.50    1.50    --  101.60 -82.00  90.00   50
 15  ω     46.00  71.00   0.50    1.50    --  101.60 -77.00  90.00   50
 16  ω     70.00 145.00   0.50    1.50    --  101.60 -82.00   0.00  150
 17  ω     73.00 114.00   0.50    1.50    --  101.60 -82.00-150.00   82
 18  ω     72.00 105.00   0.50    1.50    --  101.60 -82.00 -30.00   66
 19  ω     70.00 191.00   0.50    1.50    --  101.60  50.00  90.00  242
 20  ω     17.00  43.00   0.50    1.50    --  101.60 -82.00   0.00   52
 21  ω     28.00  54.00   0.50    1.50    --  101.60 -82.00 -30.00   52
 22  ω     80.00 186.00   0.50    1.50    --  101.60  38.00 120.00  212
 23  ω     56.00 143.00   0.50    1.50    --  101.60 -82.00  60.00  174
 24  ω     13.00 107.00   0.50    1.50    --  101.60 -63.00 -90.00  188
 25  ω     70.00  96.00   0.50    1.50    --  101.60 -82.00-120.00   52
 26  ω     23.00  53.00   0.50    1.50    --  101.60 -82.00  30.00   60
 27  ω     24.00 165.00   0.50    1.50    --  101.60 -25.00  90.00  282
 28  ω    113.00 138.00   0.50    1.50    --  101.60 -77.00  90.00   50
 29  ω     19.00 145.00   0.50    1.50    --  101.60 -82.00 -90.00  252
 30  ω     72.00 189.00   0.50    1.50    --  101.60  12.00-150.00  234
 31  ω     45.00  71.00   0.50    1.00    --   42.30 -38.00  30.00   52
 32  ω     80.00 106.00   0.50    1.50    --  101.60 -63.00 120.00   52
 33  ω     72.00  98.00   0.50    1.50    --  101.60  50.00  60.00   52
 34  ω    133.00 159.00   0.50    1.50    --  101.60  50.00  60.00   52
 35  ω    166.00 191.00   0.50    1.50    --  101.60  50.00  60.00   50
 36  ω     13.00  39.00   0.50    1.50    --  101.60 -63.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0600334000
_diffrn_orient_matrix_UB_12      0.0470203000
_diffrn_orient_matrix_UB_13      -0.0075559000
_diffrn_orient_matrix_UB_21      0.0115299000
_diffrn_orient_matrix_UB_22      0.0313018000
_diffrn_orient_matrix_UB_23      0.0435071000
_diffrn_orient_matrix_UB_31      0.0776411000
_diffrn_orient_matrix_UB_32      0.0522958000
_diffrn_orient_matrix_UB_33      -0.0083994000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28121
_reflns_number_total             42085
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2690
_refine_ls_number_reflns         42085
_refine_ls_number_restraints     292
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.1025
_refine_ls_restrained_S_all      1.248
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3154
_refine_ls_wR_factor_ref         0.3395
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16'-O4'
 1.42 with sigma of 0.01
 C14'-O4' = O4'-C16'
 1.38 with sigma of 0.02
 C7-C3
 1.54 with sigma of 0.01
 O1'A-C2'A = O2'A-C7'A
 1.43 with sigma of 0.01
 C2-C9'A
 1.54 with sigma of 0.01
 O2'-C8' = O1'-C1'
 1.45 with sigma of 0.01
 O2'-C6' = O1'-C2'
 1.42 with sigma of 0.01
 C14'-C16'
 2.39 with sigma of 0.04
 O1'A-C4'A
 2.54 with sigma of 0.01
 C1'-C2'
 2.69 with sigma of 0.01
 C3'A-C2'A
 2.55 with sigma of 0.01
 C8'-C6'
 2.6 with sigma of 0.01
 C2'-C1'
 2.6 with sigma of 0.01
 O1'-C1' \\sim O2'-C8'
 with sigma of 0.02
 O2'-C6' \\sim O1'-C2'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1') \\sim Ueq, Uanis(C8') \\sim Ueq, Uanis(C6') \\sim Ueq, Uanis(O2')
\\sim Ueq, Uanis(C7') \\sim Ueq, Uanis(C5') \\sim Ueq, Uanis(C2') \\sim Ueq,
Uanis(C4') \\sim Ueq, Uanis(C3') \\sim Ueq, Uanis(O1') \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(O1'A) \\sim Ueq, Uanis(C2'A) \\sim Ueq, Uanis(C1'A) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.004
Uanis(C3) = Uanis(C7) = Uanis(O3'A)
4. Rigid body (RIGU) restrains
 C6', C8', C7', C5', C2', C4', O1', C3'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C9', C15', C10', C14', C11', O3', C13', O4', C12', C16'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 C8', C6', C7', C5', C2', C4', C3', O1'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C4', C8', C6', O2', C7', C5', C2', C3', O1', C1'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1'A, C3'A, C2'A, C4'A, C1'A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C5'A, C7'A, O2'A, C8'A, C6'A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C9'A, C2, O3'A, C3, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: C15'(0.5) H15'(0.5) C10'(0.5) C11'(0.5) H11'(0.5) C12'(0.5)
 H12'(0.5) C13'(0.5) H13'(0.5) C14'(0.5) C16'(0.5) H16G(0.5) H16H(0.5)
 H16I(0.5) O3'(0.5) C9'(0.5) H9'A(0.5) H9'B(0.5) H9'C(0.5) O4'(0.5) C8'(0.5)
 H8'A(0.5) H8'B(0.5) H8'C(0.5) C7'(0.5) H7'(0.5) C6'(0.5) C5'(0.5) H5'(0.5)
 C4'(0.5) H4'(0.5) C3'(0.5) H3'(0.5) C2'(0.5) O1'(0.5) O1'A(0.5) C2(0.5)
 H2(0.5) C3(0.5) H3A(0.5) H3B(0.5) C7'A(0.5) H7'A(0.5) C5'A(0.5) H5'A(0.5)
 H5'B(0.5) H5'C(0.5) C9'A(0.5) H9'D(0.5) H9'E(0.5) H9'F(0.5) C1'A(0.5)
 H1'D(0.5) H1'E(0.5) H1'F(0.5) C6'A(0.5) H6'A(0.5) O2'A(0.5) C8'A(0.5)
 H8'D(0.5) H8'E(0.5) H8'F(0.5) C3'A(0.5) H3'A(0.5) H3'B(0.5) C2'A(0.5)
 H2'A(0.5) H2'B(0.5) C4'A(0.5) H4'A(0.5) H4'B(0.5) H4'C(0.5) O3'A(0.5) C7(0.5)
 H7A(0.5) H7B(0.5) H7C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C3'A(H3'A,H3'B), C2'A(H2'A,H2'B)
6.b Aromatic/amide H refined with riding coordinates:
 C257(H257), C67(H67), C165(H165), C83(H83), C163(H163), C153(H153),
 C237(H237), C151(H151), C212(H212), C239(H239), C240(H240), C154(H154),
 C156(H156), C15(H15), C84(H84), C211(H211), C149(H149), C150(H150), C213(H213),
  C66(H66), C65(H65), C246(H246), C177(H177), C40(H40), C174(H174), C52(H52),
 C51(H51), C243(H243), C38(H38), C232(H232), C147(H147), C53(H53), C251(H251),
 C235(H235), C209(H209), C179(H179), C59(H59), C146(H146), C58(H58), C16(H16),
 C176(H176), C233(H233), C157(H157), C259(H259), C41(H41), C208(H208), C90(H90),
  C34(H34), C161(H161), C242(H242), C139(H139), C1(H1), C49(H49), C159(H159),
 C37(H37), C48(H48), C180(H180), C78(H78), C170(H170), C56(H56), C236(H236),
 C89(H89), C218(H218), C141(H141), C169(H169), C219(H219), C160(H160),
 C201(H201), C216(H216), C138(H138), C21(H21), C185(H185), C93(H93), C122(H122),
  C215(H215), C193(H193), C142(H142), C76(H76), C186(H186), C173(H173),
 C77(H77), C94(H94), C73(H73), C81(H81), C189(H189), C96(H96), C131(H131),
 C136(H136), C26(H26), C224(H224), C97(H97), C121(H121), C31(H31), C8(H8),
 C74(H74), C226(H226), C190(H190), C203(H203), C204(H204), C80(H80), C192(H192),
  C260(H260), C132(H132), C249(H249), C99(H99), C92(H92), C205(H205),
 C188(H188), C100(H100), C33(H33), C172(H172), C119(H119), C225(H225), C32(H32),
  C124(H124), C5(H5), C125(H125), C109(H109), C135(H135), C134(H134), C19(H19),
 C195(H195), C14(H14), C105(H105), C115(H115), C196(H196), C117(H117),
 C107(H107), C18(H18), C114(H114), C106(H106), C15'(H15'), C11'(H11'),
 C12'(H12'), C13'(H13'), C118(H118), C7'(H7'), C4'(H4'), C3'(H3'), C2(H2),
 C7'A(H7'A), C6'A(H6'A)
6.c Fitted hexagon refined as free rotating group:
 C15'(C10',C11',C12',C13',C14'), C7'(C6',C5',C4',C3',C2')
6.d Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C166(H16A,H16B,H16C), C44(H44A,H44B,H44C), C70(H70A,H70B,
 H70C), C167(H16D,H16E,H16F), C71(H71A,H71B,H71C), C230(H23A,H23B,H23C),
 C61(H61A,H61B,H61C), C229(H22A,H22B,H22C), C222(H22D,H22E,H22F), C62(H62A,H62B,
 H62C), C127(H12A,H12B,H12C), C198(H19A,H19B,H19C), C221(H22G,H22H,H22I),
 C23(H23D,H23E,H23F), C102(H10A,H10B,H10C), C103(H10D,H10E,H10F), C129(H12D,
 H12E,H12F), C199(H19D,H19E,H19F), C111(H11A,H11B,H11C), C24(H24A,H24B,H24C),
 C12(H12G,H12H,H12I), C11(H11D,H11E,H11F), C112(H11G,H11H,H11I), C16'(H16G,H16H,
 H16I), C9'(H9'A,H9'B,H9'C), C8'(H8'A,H8'B,H8'C), C5'A(H5'A,H5'B,H5'C),
 C9'A(H9'D,H9'E,H9'F), C1'A(H1'D,H1'E,H1'F), C8'A(H8'D,H8'E,H8'F), C4'A(H4'A,
 H4'B,H4'C), C7(H7A,H7B,H7C), C1'(H1'A,H1'B,H1'C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N20 N 0.22888(18) 0.59930(12) 0.81302(7) 0.0504(6) Uani 1 1 d . . . . .
N6 N 0.28072(18) 0.40521(12) 0.23025(7) 0.0486(6) Uani 1 1 d . . . . .
N19 N 0.32544(18) 0.43910(13) 0.97093(7) 0.0512(6) Uani 1 1 d . . . . .
N17 N 0.00120(19) 0.53814(13) 0.77853(7) 0.0517(6) Uani 1 1 d . . . . .
N23 N -0.11333(18) 0.83975(12) 0.84446(8) 0.0513(6) Uani 1 1 d . . . . .
N2 N 0.15686(19) 0.54293(13) 0.06843(7) 0.0550(6) Uani 1 1 d . . . . .
N21 N 0.22442(19) 0.59862(13) 0.74467(7) 0.0527(6) Uani 1 1 d . . . . .
N22 N 0.27413(19) 0.51322(13) 0.77110(7) 0.0519(6) Uani 1 1 d . . . . .
N4 N 0.50094(18) 0.44951(14) 0.20353(7) 0.0534(6) Uani 1 1 d . . . . .
N8 N 0.26912(19) 0.40259(13) 0.29798(7) 0.0534(6) Uani 1 1 d . . . . .
N15 N -0.0022(2) 0.55917(14) 0.71336(7) 0.0565(7) Uani 1 1 d . . . . .
N16 N 0.0473(2) 0.46482(14) 0.72910(7) 0.0577(7) Uani 1 1 d . . . . .
N18 N 0.1367(2) 0.27742(14) 0.87567(8) 0.0589(7) Uani 1 1 d . . . . .
N3 N 0.4491(2) 0.54124(14) 0.23642(8) 0.0605(7) Uani 1 1 d . . . . .
N7 N 0.2253(2) 0.48903(14) 0.26971(7) 0.0575(7) Uani 1 1 d . . . . .
N1 N 0.3885(2) 0.65013(14) 0.06100(8) 0.0592(7) Uani 1 1 d . . . . .
N5 N 0.4929(2) 0.46441(15) 0.27234(7) 0.0586(7) Uani 1 1 d . . . . .
N24 N 0.0598(2) 0.88943(13) 0.76899(8) 0.0599(7) Uani 1 1 d . . . . .
C64 C 0.2242(2) 0.78778(16) -0.06380(8) 0.0491(7) Uani 1 1 d . . . . .
C68 C 0.0809(2) 0.72022(14) -0.06161(7) 0.0438(6) Uani 1 1 d . . . . .
N9 N 0.4127(2) 0.09796(14) 0.21060(8) 0.0612(7) Uani 1 1 d . . . . .
C257 C 0.1689(2) 0.72694(15) -0.06214(8) 0.0479(7) Uani 1 1 d . . . . .
H257 H 0.1921 0.6894 -0.0614 0.058 Uiso 1 1 calc R U . . .
C144 C 0.2587(2) 0.54307(15) 0.80633(8) 0.0483(7) Uani 1 1 d . . . . .
C206 C 0.2124(2) 0.62523(15) 0.78139(8) 0.0474(7) Uani 1 1 d . . . . .
C72 C 0.0646(2) 0.62282(14) -0.02565(8) 0.0464(6) Uani 1 1 d . . . . .
C152 C 0.3364(2) 0.39875(14) 0.99943(8) 0.0458(6) Uani 1 1 d . . . . .
C155 C 0.34082(19) 0.31516(14) 1.05574(8) 0.0443(6) Uani 1 1 d . . . . .
C250 C 0.3201(2) 0.31500(15) 0.25784(8) 0.0480(7) Uani 1 1 d . . . . .
C168 C 0.1438(2) 0.14841(14) 0.95917(8) 0.0486(7) Uani 1 1 d . . . . .
C164 C 0.1445(2) 0.09538(14) 0.98538(9) 0.0504(7) Uani 1 1 d . . . . .
C69 C 0.0259(2) 0.65151(15) -0.05894(8) 0.0491(7) Uani 1 1 d . . . . .
C67 C 0.0471(2) 0.77689(16) -0.06371(9) 0.0510(7) Uani 1 1 d . . . . .
H67 H -0.0118 0.7740 -0.0638 0.061 Uiso 1 1 calc R U . . .
C238 C -0.1061(2) 0.75022(15) 0.79356(8) 0.0478(7) Uani 1 1 d . . . . .
C165 C 0.3694(2) 0.22711(15) 0.21690(8) 0.0486(7) Uani 1 1 d . . . . .
H165 H 0.3855 0.2095 0.1927 0.058 Uiso 1 1 calc R U . . .
C83 C 0.2351(2) 0.45719(15) 0.16353(8) 0.0514(7) Uani 1 1 d . . . . .
H83 H 0.2498 0.4156 0.1601 0.062 Uiso 1 1 calc R U . . .
C145 C 0.2792(2) 0.51156(14) 0.84011(8) 0.0464(6) Uani 1 1 d . . . . .
C244 C -0.0164(2) 0.57376(16) 0.75151(8) 0.0502(7) Uani 1 1 d . . . . .
C163 C 0.2525(2) 0.17590(14) 1.03374(8) 0.0459(6) Uani 1 1 d . . . . .
H163 H 0.2204 0.2076 1.0302 0.055 Uiso 1 1 calc R U . . .
C248 C 0.2889(2) 0.37779(15) 0.26213(8) 0.0480(7) Uani 1 1 d . . . . .
C75 C 0.1282(2) 0.57276(15) 0.03788(8) 0.0509(7) Uani 1 1 d . . . . .
C210 C 0.1172(2) 0.80571(15) 0.79491(9) 0.0509(7) Uani 1 1 d . . . . .
C241 C -0.0496(2) 0.63405(15) 0.76464(8) 0.0472(7) Uani 1 1 d . . . . .
C148 C 0.3118(2) 0.44987(14) 0.90330(8) 0.0470(6) Uani 1 1 d . . . . .
C153 C 0.2886(2) 0.40387(15) 1.03157(9) 0.0521(7) Uani 1 1 d . . . . .
H153 H 0.2547 0.4357 1.0349 0.063 Uiso 1 1 calc R U . . .
C237 C -0.1302(2) 0.81399(15) 0.80902(9) 0.0504(7) Uani 1 1 d . . . . .
H237 H -0.1580 0.8354 0.7925 0.060 Uiso 1 1 calc R U . . .
N10 N 0.6204(2) 0.16296(16) 0.27585(9) 0.0687(8) Uani 1 1 d . . . . .
C158 C 0.3227(2) 0.19447(15) 1.06063(8) 0.0468(6) Uani 1 1 d . . . . .
C6 C 0.3413(2) 0.26532(15) 1.08433(8) 0.0488(7) Uani 1 1 d . . . . .
C151 C 0.3262(2) 0.41373(16) 0.93547(9) 0.0518(7) Uani 1 1 d . . . . .
H151 H 0.3361 0.3707 0.9295 0.062 Uiso 1 1 calc R U . . .
C178 C 0.0520(2) 0.44352(15) 0.79543(8) 0.0515(7) Uani 1 1 d . . . . .
C85 C 0.2481(2) 0.46013(15) 0.23551(8) 0.0497(7) Uani 1 1 d . . . . .
C207 C 0.1797(2) 0.68725(15) 0.78636(8) 0.0480(7) Uani 1 1 d . . . . .
C47 C 0.3715(2) 0.19205(16) 0.24797(9) 0.0524(7) Uani 1 1 d . . . . .
C212 C 0.1613(2) 0.71727(16) 0.82297(8) 0.0513(7) Uani 1 1 d . . . . .
H212 H 0.1698 0.6979 0.8448 0.062 Uiso 1 1 calc R U . . .
C239 C -0.0881(2) 0.70813(15) 0.81856(8) 0.0498(7) Uani 1 1 d . . . . .
H239 H -0.0945 0.7188 0.8451 0.060 Uiso 1 1 calc R U . . .
C240 C -0.0611(2) 0.65101(15) 0.80460(8) 0.0497(7) Uani 1 1 d . . . . .
H240 H -0.0501 0.6229 0.8218 0.060 Uiso 1 1 calc R U . . .
C175 C 0.0885(2) 0.36797(15) 0.85201(9) 0.0503(7) Uani 1 1 d . . . . .
C154 C 0.2903(2) 0.36196(15) 1.05908(8) 0.0506(7) Uani 1 1 d . . . . .
H154 H 0.2566 0.3657 1.0803 0.061 Uiso 1 1 calc R U . . .
C156 C 0.3928(2) 0.31335(16) 1.02435(9) 0.0498(7) Uani 1 1 d . . . . .
H156 H 0.4301 0.2840 1.0222 0.060 Uiso 1 1 calc R U . . .
C82 C 0.2326(2) 0.49105(16) 0.20092(8) 0.0526(7) Uani 1 1 d . . . . .
C15 C 0.3440(2) 0.28693(15) 0.22135(8) 0.0463(6) Uani 1 1 d . . . . .
H15 H 0.3425 0.3093 0.2002 0.056 Uiso 1 1 calc R U . . .
N12 N 0.1725(3) 0.56482(18) 0.48092(8) 0.0806(10) Uani 1 1 d . . . . .
C234 C -0.1396(2) 0.90010(14) 0.85816(8) 0.0490(7) Uani 1 1 d . . . . .
C45 C 0.4698(2) 0.50465(15) 0.20431(9) 0.0527(7) Uani 1 1 d . . . . .
C54 C 0.4236(2) 0.56897(15) 0.09607(9) 0.0522(7) Uani 1 1 d . . . . .
C182 C 0.0318(2) 0.48429(15) 0.76621(8) 0.0513(7) Uani 1 1 d . . . . .
C162 C 0.2276(2) 0.11250(14) 1.01178(8) 0.0495(7) Uani 1 1 d . . . . .
C84 C 0.2159(2) 0.48443(16) 0.13147(8) 0.0532(7) Uani 1 1 d . . . . .
H84 H 0.2159 0.4603 0.1066 0.064 Uiso 1 1 calc R U . . .
C211 C 0.1304(2) 0.77564(16) 0.82695(9) 0.0560(8) Uani 1 1 d . . . . .
H211 H 0.1184 0.7950 0.8515 0.067 Uiso 1 1 calc R U . . .
C143 C 0.2564(2) 0.54317(15) 0.74117(8) 0.0500(7) Uani 1 1 d . . . . .
C231 C -0.1868(2) 1.02161(15) 0.88716(9) 0.0505(7) Uani 1 1 d . . . . .
C214 C 0.0259(2) 0.94736(16) 0.77260(10) 0.0579(8) Uani 1 1 d . . . . .
C149 C 0.3085(2) 0.45266(15) 0.83417(9) 0.0508(7) Uani 1 1 d . . . . .
H149 H 0.3181 0.4339 0.8091 0.061 Uiso 1 1 calc R U . . .
C150 C 0.3238(2) 0.42134(16) 0.86534(9) 0.0534(7) Uani 1 1 d . . . . .
H150 H 0.3422 0.3811 0.8610 0.064 Uiso 1 1 calc R U . . .
C213 C 0.0816(2) 0.86598(15) 0.79874(9) 0.0532(7) Uani 1 1 d . . . . .
H213 H 0.0747 0.8877 0.8235 0.064 Uiso 1 1 calc R U . . .
N14 N 0.3472(3) 0.45870(19) 0.56154(8) 0.0922(13) Uani 1 1 d . . . . .
C183 C 0.0294(2) 0.50436(17) 0.70418(9) 0.0560(8) Uani 1 1 d . . . . .
C39 C 0.5439(2) 0.36990(17) 0.23987(8) 0.0539(7) Uani 1 1 d . . . . .
C42 C 0.5116(2) 0.43126(16) 0.23833(9) 0.0528(7) Uani 1 1 d . . . . .
C171 C 0.1383(2) 0.23706(16) 0.90538(9) 0.0526(7) Uani 1 1 d . . . . .
C66 C 0.1013(2) 0.83717(16) -0.06563(9) 0.0557(8) Uani 1 1 d . . . . .
H66 H 0.0780 0.8745 -0.0671 0.067 Uiso 1 1 calc R U . . .
C36 C 0.5967(2) 0.25018(18) 0.24313(10) 0.0578(8) Uani 1 1 d . . . . .
C57 C 0.3431(2) 0.74950(17) -0.03254(9) 0.0523(7) Uani 1 1 d . . . . .
C65 C 0.1882(2) 0.84345(16) -0.06540(9) 0.0542(7) Uani 1 1 d . . . . .
H65 H 0.2234 0.8848 -0.0663 0.065 Uiso 1 1 calc R U . . .
C55 C 0.3726(2) 0.67890(16) 0.02790(9) 0.0533(7) Uani 1 1 d . . . . .
C246 C 0.3250(3) 0.28101(18) 0.28915(9) 0.0611(9) Uani 1 1 d . . . . .
H246 H 0.3114 0.2994 0.3137 0.073 Uiso 1 1 calc R U . . .
C228 C -0.2085(2) 1.08998(16) 0.89948(9) 0.0575(8) Uani 1 1 d . . . . .
C177 C 0.0911(2) 0.38960(16) 0.78582(9) 0.0546(7) Uani 1 1 d . . . . .
H177 H 0.1053 0.3784 0.7603 0.065 Uiso 1 1 calc R U . . .
C223 C -0.1002(2) 1.15676(16) 0.81124(11) 0.0596(8) Uani 1 1 d . . . . .
C40 C 0.5664(2) 0.33322(16) 0.20613(9) 0.0525(7) Uani 1 1 d . . . . .
H40 H 0.5633 0.3483 0.1824 0.063 Uiso 1 1 calc R U . . .
C174 C 0.1036(2) 0.32813(16) 0.88189(10) 0.0542(7) Uani 1 1 d . . . . .
H174 H 0.0879 0.3410 0.9070 0.065 Uiso 1 1 calc R U . . .
C52 C 0.4681(2) 0.48884(16) 0.13114(9) 0.0541(7) Uani 1 1 d . . . . .
H52 H 0.4875 0.4494 0.1311 0.065 Uiso 1 1 calc R U . . .
C51 C 0.4519(2) 0.51000(17) 0.09642(9) 0.0562(8) Uani 1 1 d . . . . .
H51 H 0.4599 0.4844 0.0730 0.067 Uiso 1 1 calc R U . . .
C243 C -0.0979(2) 0.73270(17) 0.75376(9) 0.0558(8) Uani 1 1 d . . . . .
H243 H -0.1119 0.7598 0.7366 0.067 Uiso 1 1 calc R U . . .
C38 C 0.5496(2) 0.34609(18) 0.27505(9) 0.0596(8) Uani 1 1 d . . . . .
H38 H 0.5358 0.3706 0.2978 0.071 Uiso 1 1 calc R U . . .
C232 C -0.2441(2) 0.96908(16) 0.86432(10) 0.0587(8) Uani 1 1 d . . . . .
H232 H -0.2997 0.9739 0.8586 0.070 Uiso 1 1 calc R U . . .
C147 C 0.2836(2) 0.50930(16) 0.90926(9) 0.0562(8) Uani 1 1 d . . . . .
H147 H 0.2758 0.5288 0.9345 0.067 Uiso 1 1 calc R U . . .
C86 C 0.2386(2) 0.45832(16) 0.30002(8) 0.0556(8) Uani 1 1 d . . . . .
C53 C 0.4054(2) 0.59287(16) 0.05943(9) 0.0550(8) Uani 1 1 d . . . . .
H53 H 0.4064 0.5661 0.0355 0.066 Uiso 1 1 calc R U . . .
C251 C -0.1386(2) 1.11487(15) 0.83644(10) 0.0548(7) Uani 1 1 d . . . . .
H251 H -0.1456 1.0690 0.8288 0.066 Uiso 1 1 calc R U . . .
C63 C 0.2718(2) 0.26793(16) 1.11331(8) 0.0556(8) Uani 1 1 d . . . . .
H63A H 0.2171 0.2620 1.0993 0.083 Uiso 1 1 calc R U . . .
H63B H 0.2842 0.3105 1.1302 0.083 Uiso 1 1 calc R U . . .
H63C H 0.2705 0.2330 1.1286 0.083 Uiso 1 1 calc R U . . .
C235 C -0.0823(2) 0.95077(16) 0.88212(9) 0.0583(8) Uani 1 1 d . . . . .
H235 H -0.0281 0.9444 0.8891 0.070 Uiso 1 1 calc R U . . .
C209 C 0.1362(2) 0.77531(16) 0.75810(9) 0.0580(8) Uani 1 1 d . . . . .
H209 H 0.1281 0.7948 0.7363 0.070 Uiso 1 1 calc R U . . .
C227 C -0.1668(2) 1.13782(16) 0.87207(10) 0.0585(8) Uani 1 1 d . . . . .
C179 C 0.0323(3) 0.45886(17) 0.83395(9) 0.0634(9) Uani 1 1 d . . . . .
H179 H 0.0062 0.4948 0.8412 0.076 Uiso 1 1 calc R U . . .
C59 C 0.3846(2) 0.65425(17) -0.01063(9) 0.0554(8) Uani 1 1 d . . . . .
H59 H 0.4026 0.6141 -0.0167 0.066 Uiso 1 1 calc R U . . .
C146 C 0.2668(2) 0.54001(16) 0.87803(9) 0.0563(8) Uani 1 1 d . . . . .
H146 H 0.2473 0.5797 0.8823 0.068 Uiso 1 1 calc R U . . .
C58 C 0.3697(2) 0.68955(18) -0.03987(9) 0.0560(8) Uani 1 1 d . . . . .
H58 H 0.3778 0.6724 -0.0655 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3941(2) 0.12640(17) 0.24293(10) 0.0588(8) Uani 1 1 d . . . . .
H16 H 0.3947 0.1047 0.2644 0.071 Uiso 1 1 calc R U . . .
C140 C 0.2747(2) 0.51329(17) 0.70170(9) 0.0564(8) Uani 1 1 d . . . . .
C176 C 0.1092(2) 0.35258(15) 0.81341(10) 0.0543(7) Uani 1 1 d . . . . .
H176 H 0.1355 0.3168 0.8063 0.065 Uiso 1 1 calc R U . . .
C60 C 0.3213(2) 0.78963(18) -0.06378(10) 0.0593(8) Uani 1 1 d . . . . .
C233 C -0.2205(2) 0.90994(16) 0.84994(10) 0.0584(8) Uani 1 1 d . . . . .
H233 H -0.2601 0.8761 0.8344 0.070 Uiso 1 1 calc R U . . .
C79 C 0.1968(3) 0.54690(17) 0.13563(9) 0.0608(9) Uani 1 1 d . . . . .
C166 C 0.0696(2) 0.08966(17) 1.01194(10) 0.0586(8) Uani 1 1 d . . . . .
H16A H 0.0727 0.1318 1.0285 0.088 Uiso 1 1 calc R U . . .
H16B H 0.0729 0.0560 1.0277 0.088 Uiso 1 1 calc R U . . .
H16C H 0.0164 0.0776 0.9963 0.088 Uiso 1 1 calc R U . . .
C255 C 0.4554(2) 0.52717(16) 0.16667(9) 0.0538(7) Uani 1 1 d . . . . .
C157 C 0.3906(2) 0.35360(16) 0.99649(9) 0.0519(7) Uani 1 1 d . . . . .
H157 H 0.4255 0.3507 0.9757 0.062 Uiso 1 1 calc R U . . .
C259 C 0.3497(3) 0.22056(18) 0.28423(9) 0.0633(9) Uani 1 1 d . . . . .
H259 H 0.3518 0.1983 0.3054 0.076 Uiso 1 1 calc R U . . .
C88 C 0.2167(3) 0.48951(17) 0.33855(9) 0.0600(9) Uani 1 1 d . . . . .
C217 C -0.0432(2) 1.06284(16) 0.77279(10) 0.0581(8) Uani 1 1 d . . . . .
C41 C 0.5930(2) 0.27498(18) 0.20812(9) 0.0575(8) Uani 1 1 d . . . . .
H41 H 0.6090 0.2513 0.1856 0.069 Uiso 1 1 calc R U . . .
C208 C 0.1664(3) 0.71801(16) 0.75399(9) 0.0587(8) Uani 1 1 d . . . . .
H208 H 0.1784 0.6988 0.7294 0.070 Uiso 1 1 calc R U . . .
C90 C 0.2106(3) 0.49141(19) 0.40777(9) 0.0707(11) Uani 1 1 d . . . . .
H90 H 0.2168 0.4715 0.4296 0.085 Uiso 1 1 calc R U . . .
C34 C 0.6227(3) 0.18766(19) 0.24467(10) 0.0640(9) Uani 1 1 d . . . . .
H34 H 0.6414 0.1652 0.2224 0.077 Uiso 1 1 calc R U . . .
N13 N 0.1116(3) 0.3618(2) 0.53590(9) 0.0960(13) Uani 1 1 d . . . . .
C161 C 0.2777(3) 0.06599(17) 1.01760(10) 0.0618(9) Uani 1 1 d . . . . .
H161 H 0.2632 0.0229 1.0035 0.074 Uiso 1 1 calc R U . . .
C242 C -0.0695(2) 0.67581(16) 0.73945(9) 0.0554(8) Uani 1 1 d . . . . .
H242 H -0.0635 0.6652 0.7129 0.067 Uiso 1 1 calc R U . . .
C126 C 0.4623(2) 0.51840(17) 0.26963(9) 0.0588(8) Uani 1 1 d . . . . .
C139 C 0.2983(3) 0.45200(18) 0.69595(10) 0.0659(9) Uani 1 1 d . . . . .
H139 H 0.3020 0.4295 0.7169 0.079 Uiso 1 1 calc R U . . .
C1 C 0.3452(3) 0.73888(19) 0.03538(10) 0.0659(9) Uani 1 1 d . . . . .
H1 H 0.3373 0.7564 0.0609 0.079 Uiso 1 1 calc R U . . .
C49 C 0.4116(3) 0.60692(17) 0.13163(9) 0.0623(9) Uani 1 1 d . . . . .
H49 H 0.3933 0.6468 0.1318 0.075 Uiso 1 1 calc R U . . .
C159 C 0.3710(2) 0.14770(18) 1.06578(10) 0.0602(8) Uani 1 1 d . . . . .
H159 H 0.4185 0.1589 1.0836 0.072 Uiso 1 1 calc R U . . .
C37 C 0.5750(3) 0.28802(19) 0.27675(9) 0.0626(9) Uani 1 1 d . . . . .
H37 H 0.5780 0.2731 0.3006 0.075 Uiso 1 1 calc R U . . .
C48 C 0.4269(3) 0.58574(17) 0.16629(10) 0.0642(9) Uani 1 1 d . . . . .
H48 H 0.4179 0.6110 0.1897 0.077 Uiso 1 1 calc R U . . .
C220 C -0.0733(3) 1.12862(17) 0.77171(11) 0.0641(9) Uani 1 1 d . . . . .
C180 C 0.0507(3) 0.42186(17) 0.86144(9) 0.0628(9) Uani 1 1 d . . . . .
H180 H 0.0372 0.4335 0.8870 0.075 Uiso 1 1 calc R U . . .
C78 C 0.1749(3) 0.57601(19) 0.10143(10) 0.0721(11) Uani 1 1 d . . . . .
H78 H 0.1747 0.6214 0.1049 0.086 Uiso 1 1 calc R U . . .
C170 C 0.0734(2) 0.22322(17) 0.92926(10) 0.0591(8) Uani 1 1 d . . . . .
H170 H 0.0264 0.2430 0.9276 0.071 Uiso 1 1 calc R U . . .
C184 C 0.0456(3) 0.48390(19) 0.66245(9) 0.0651(9) Uani 1 1 d . . . . .
C56 C 0.3298(3) 0.77257(19) 0.00624(10) 0.0661(9) Uani 1 1 d . . . . .
H56 H 0.3101 0.8119 0.0122 0.079 Uiso 1 1 calc R U . . .
C44 C 0.4287(2) 0.28390(19) 1.10792(10) 0.0650(9) Uani 1 1 d . . . . .
H44A H 0.4296 0.2543 1.1266 0.098 Uiso 1 1 calc R U . . .
H44B H 0.4376 0.3291 1.1214 0.098 Uiso 1 1 calc R U . . .
H44C H 0.4735 0.2800 1.0905 0.098 Uiso 1 1 calc R U . . .
C236 C -0.1050(2) 1.01086(17) 0.89577(10) 0.0606(8) Uani 1 1 d . . . . .
H236 H -0.0649 1.0448 0.9110 0.073 Uiso 1 1 calc R U . . .
C89 C 0.2271(3) 0.46086(18) 0.37183(9) 0.0650(10) Uani 1 1 d . . . . .
H89 H 0.2455 0.4207 0.3696 0.078 Uiso 1 1 calc R U . . .
C91 C 0.1844(3) 0.5523(2) 0.41163(10) 0.0728(11) Uani 1 1 d . . . . .
C218 C 0.0201(3) 1.06008(17) 0.80092(11) 0.0636(9) Uani 1 1 d . . . . .
H218 H 0.0399 1.0972 0.8201 0.076 Uiso 1 1 calc R U . . .
C70 C -0.0674(2) 0.6540(2) -0.05120(12) 0.0700(10) Uani 1 1 d . . . . .
H70A H -0.0689 0.6851 -0.0278 0.105 Uiso 1 1 calc R U . . .
H70B H -0.0981 0.6104 -0.0481 0.105 Uiso 1 1 calc R U . . .
H70C H -0.0938 0.6681 -0.0728 0.105 Uiso 1 1 calc R U . . .
C141 C 0.2699(3) 0.54689(19) 0.67041(9) 0.0730(11) Uani 1 1 d . . . . .
H141 H 0.2524 0.5874 0.6738 0.088 Uiso 1 1 calc R U . . .
C167 C 0.1354(3) 0.02722(16) 0.95834(11) 0.0643(9) Uani 1 1 d . . . . .
H16D H 0.0858 0.0198 0.9405 0.096 Uiso 1 1 calc R U . . .
H16E H 0.1293 -0.0078 0.9738 0.096 Uiso 1 1 calc R U . . .
H16F H 0.1856 0.0274 0.9439 0.096 Uiso 1 1 calc R U . . .
C169 C 0.0758(2) 0.18033(17) 0.95604(10) 0.0582(8) Uani 1 1 d . . . . .
H169 H 0.0309 0.1728 0.9722 0.070 Uiso 1 1 calc R U . . .
C219 C 0.0538(2) 1.00384(17) 0.80101(11) 0.0614(8) Uani 1 1 d . . . . .
H219 H 0.0958 1.0036 0.8202 0.074 Uiso 1 1 calc R U . . .
C71 C 0.0249(3) 0.60625(17) -0.09849(9) 0.0646(9) Uani 1 1 d . . . . .
H71A H -0.0025 0.6238 -0.1184 0.097 Uiso 1 1 calc R U . . .
H71B H -0.0061 0.5620 -0.0970 0.097 Uiso 1 1 calc R U . . .
H71C H 0.0827 0.6048 -0.1047 0.097 Uiso 1 1 calc R U . . .
C160 C 0.3480(3) 0.08323(19) 1.04394(11) 0.0685(10) Uani 1 1 d . . . . .
H160 H 0.3807 0.0518 1.0473 0.082 Uiso 1 1 calc R U . . .
C137 C 0.3130(3) 0.45762(19) 0.62824(10) 0.0681(10) Uani 1 1 d . . . . .
C201 C 0.3200(3) 0.2747(2) 0.39916(9) 0.0784(13) Uani 1 1 d . . . . .
H201 H 0.2996 0.3138 0.4052 0.094 Uiso 1 1 calc R U . . .
C216 C -0.0703(3) 1.00655(18) 0.74488(11) 0.0685(10) Uani 1 1 d . . . . .
H216 H -0.1128 1.0064 0.7259 0.082 Uiso 1 1 calc R U . . .
C9 C 0.4275(3) 0.03208(17) 0.20718(10) 0.0634(9) Uani 1 1 d . . . . .
C230 C -0.3059(3) 1.08588(19) 0.89740(12) 0.0702(10) Uani 1 1 d . . . . .
H23A H -0.3286 1.0723 0.8708 0.105 Uiso 1 1 calc R U . . .
H23B H -0.3173 1.1289 0.9073 0.105 Uiso 1 1 calc R U . . .
H23C H -0.3326 1.0538 0.9128 0.105 Uiso 1 1 calc R U . . .
C25 C 0.7001(3) -0.01609(19) 0.28513(11) 0.0680(9) Uani 1 1 d . . . . .
C138 C 0.3164(3) 0.42402(19) 0.65938(10) 0.0712(11) Uani 1 1 d . . . . .
H138 H 0.3309 0.3823 0.6557 0.085 Uiso 1 1 calc R U . . .
C61 C 0.3397(3) 0.7589(2) -0.10477(11) 0.0755(12) Uani 1 1 d . . . . .
H61A H 0.3259 0.7858 -0.1233 0.113 Uiso 1 1 calc R U . . .
H61B H 0.3053 0.7145 -0.1114 0.113 Uiso 1 1 calc R U . . .
H61C H 0.3993 0.7571 -0.1053 0.113 Uiso 1 1 calc R U . . .
C21 C 0.6031(3) -0.1331(2) 0.23388(11) 0.0793(12) Uani 1 1 d . . . . .
H21 H 0.5676 -0.1134 0.2505 0.095 Uiso 1 1 calc R U . . .
C185 C 0.0335(3) 0.5220(2) 0.63426(10) 0.0770(12) Uani 1 1 d . . . . .
H185 H 0.0139 0.5613 0.6410 0.092 Uiso 1 1 calc R U . . .
C95 C 0.1654(3) 0.6072(2) 0.51611(10) 0.0811(13) Uani 1 1 d . . . . .
C200 C 0.2605(4) 0.2154(2) 0.38787(10) 0.0810(13) Uani 1 1 d . . . . .
C93 C 0.1877(3) 0.5487(2) 0.34236(10) 0.0765(12) Uani 1 1 d . . . . .
H93 H 0.1789 0.5676 0.3204 0.092 Uiso 1 1 calc R U . . .
C122 C 0.4590(3) 0.5381(2) 0.34223(10) 0.0739(11) Uani 1 1 d . . . . .
H122 H 0.4826 0.5008 0.3430 0.089 Uiso 1 1 calc R U . . .
C187 C 0.0787(3) 0.4428(2) 0.58527(10) 0.0775(12) Uani 1 1 d . . . . .
N11 N 0.3600(4) 0.7193(3) 0.41557(10) 0.1156(17) Uani 1 1 d . . . . .
C215 C -0.0360(3) 0.95056(18) 0.74451(11) 0.0699(10) Uani 1 1 d . . . . .
H215 H -0.0549 0.9140 0.7249 0.084 Uiso 1 1 calc R U . . .
C123 C 0.4410(3) 0.5565(2) 0.30642(10) 0.0700(10) Uani 1 1 d . . . . .
C193 C 0.1207(3) 0.3184(2) 0.42767(11) 0.0842(13) Uani 1 1 d . . . . .
H193 H 0.1097 0.3346 0.4049 0.101 Uiso 1 1 calc R U . . .
C202 C 0.4089(4) 0.2795(2) 0.40201(9) 0.0805(13) Uani 1 1 d . . . . .
C229 C -0.1733(3) 1.11762(19) 0.94229(10) 0.0701(10) Uani 1 1 d . . . . .
H22A H -0.1974 1.0866 0.9589 0.105 Uiso 1 1 calc R U . . .
H22B H -0.1889 1.1598 0.9505 0.105 Uiso 1 1 calc R U . . .
H22C H -0.1120 1.1236 0.9440 0.105 Uiso 1 1 calc R U . . .
C142 C 0.2914(3) 0.5198(2) 0.63396(10) 0.0773(12) Uani 1 1 d . . . . .
H142 H 0.2914 0.5435 0.6133 0.093 Uiso 1 1 calc R U . . .
C76 C 0.1204(3) 0.5380(2) 0.00068(10) 0.0830(14) Uani 1 1 d . . . . .
H76 H 0.1362 0.4968 -0.0039 0.100 Uiso 1 1 calc R U . . .
C186 C 0.0505(3) 0.5019(2) 0.59566(10) 0.0835(13) Uani 1 1 d . . . . .
H186 H 0.0429 0.5281 0.5769 0.100 Uiso 1 1 calc R U . . .
C4 C 0.4558(3) -0.09903(19) 0.19538(12) 0.0761(11) Uani 1 1 d . . . . .
C173 C 0.2102(3) 0.1648(2) 0.93598(13) 0.0764(11) Uani 1 1 d . . . . .
H173 H 0.2579 0.1457 0.9379 0.092 Uiso 1 1 calc R U . . .
C77 C 0.0894(3) 0.5629(2) -0.03008(10) 0.0853(14) Uani 1 1 d . . . . .
H77 H 0.0852 0.5379 -0.0550 0.102 Uiso 1 1 calc R U . . .
C94 C 0.1711(3) 0.5881(2) 0.44967(10) 0.0828(13) Uani 1 1 d . . . . .
H94 H 0.1610 0.6310 0.4509 0.099 Uiso 1 1 calc R U . . .
C73 C 0.0712(4) 0.65709(19) 0.01150(10) 0.0870(15) Uani 1 1 d . . . . .
H73 H 0.0559 0.6985 0.0158 0.104 Uiso 1 1 calc R U . . .
C81 C 0.2148(4) 0.5548(2) 0.20546(10) 0.0836(14) Uani 1 1 d . . . . .
H81 H 0.2134 0.5784 0.2304 0.100 Uiso 1 1 calc R U . . .
C28 C 0.6489(3) 0.10355(19) 0.27737(10) 0.0672(9) Uani 1 1 d . . . . .
C189 C 0.0745(3) 0.4252(2) 0.65189(10) 0.0798(12) Uani 1 1 d . . . . .
H189 H 0.0832 0.3993 0.6707 0.096 Uiso 1 1 calc R U . . .
C128 C 0.4670(3) 0.3477(2) 0.41617(11) 0.0840(13) Uani 1 1 d . . . . .
C96 C 0.2157(3) 0.6036(2) 0.54858(10) 0.0838(13) Uani 1 1 d . . . . .
H96 H 0.2484 0.5710 0.5473 0.101 Uiso 1 1 calc R U . . .
C222 C -0.1505(3) 1.1184(2) 0.74179(12) 0.0814(12) Uani 1 1 d . . . . .
H22D H -0.1332 1.1056 0.7160 0.122 Uiso 1 1 calc R U . . .
H22E H -0.1706 1.1592 0.7430 0.122 Uiso 1 1 calc R U . . .
H22F H -0.1957 1.0838 0.7477 0.122 Uiso 1 1 calc R U . . .
C131 C 0.4080(4) 0.4380(2) 0.46045(11) 0.0867(14) Uani 1 1 d . . . . .
H131 H 0.4088 0.4620 0.4399 0.104 Uiso 1 1 calc R U . . .
C136 C 0.3370(3) 0.4282(2) 0.58955(10) 0.0763(12) Uani 1 1 d . . . . .
H136 H 0.3447 0.3844 0.5862 0.092 Uiso 1 1 calc R U . . .
C98 C 0.1713(3) 0.6974(3) 0.58605(10) 0.0858(14) Uani 1 1 d . . . . .
C26 C 0.7329(3) 0.0214(2) 0.25723(13) 0.0783(11) Uani 1 1 d . . . . .
H26 H 0.7723 0.0066 0.2408 0.094 Uiso 1 1 calc R U . . .
C224 C -0.0929(3) 1.22449(19) 0.82250(13) 0.0828(12) Uani 1 1 d . . . . .
H224 H -0.0685 1.2539 0.8063 0.099 Uiso 1 1 calc R U . . .
C101 C 0.1753(4) 0.7490(3) 0.62300(11) 0.0940(16) Uani 1 1 d . . . . .
C130 C 0.4348(3) 0.3786(2) 0.45459(10) 0.0822(13) Uani 1 1 d . . . . .
C97 C 0.2180(3) 0.6477(2) 0.58283(10) 0.0834(13) Uani 1 1 d . . . . .
H97 H 0.2519 0.6439 0.6043 0.100 Uiso 1 1 calc R U . . .
C121 C 0.4420(3) 0.5746(2) 0.37625(11) 0.0835(12) Uani 1 1 d . . . . .
H121 H 0.4561 0.5623 0.3999 0.100 Uiso 1 1 calc R U . . .
C31 C 0.7083(3) 0.0800(2) 0.25329(13) 0.0782(11) Uani 1 1 d . . . . .
H31 H 0.7315 0.1044 0.2344 0.094 Uiso 1 1 calc R U . . .
C197 C 0.1651(4) 0.2169(2) 0.38669(11) 0.0856(14) Uani 1 1 d . . . . .
C8 C 0.4939(3) 0.0154(2) 0.18524(13) 0.0766(11) Uani 1 1 d . . . . .
H8 H 0.5294 0.0479 0.1741 0.092 Uiso 1 1 calc R U . . .
C74 C 0.0998(4) 0.63221(19) 0.04257(10) 0.0916(16) Uani 1 1 d . . . . .
H74 H 0.1002 0.6559 0.0676 0.110 Uiso 1 1 calc R U . . .
C226 C -0.1573(3) 1.20677(19) 0.88234(13) 0.0825(12) Uani 1 1 d . . . . .
H226 H -0.1754 1.2244 0.9061 0.099 Uiso 1 1 calc R U . . .
C190 C 0.0947(4) 0.4188(2) 0.54442(11) 0.0870(14) Uani 1 1 d . . . . .
H190 H 0.0924 0.4454 0.5253 0.104 Uiso 1 1 calc R U . . .
C203 C 0.4370(4) 0.2199(3) 0.39170(11) 0.0939(16) Uani 1 1 d . . . . .
H203 H 0.4954 0.2203 0.3926 0.113 Uiso 1 1 calc R U . . .
C133 C 0.3749(4) 0.4286(2) 0.52622(10) 0.0868(14) Uani 1 1 d . . . . .
C204 C 0.3784(5) 0.1604(3) 0.38013(13) 0.1007(18) Uani 1 1 d . . . . .
H204 H 0.3986 0.1214 0.3735 0.121 Uiso 1 1 calc R U . . .
C80 C 0.1994(4) 0.5833(2) 0.17313(11) 0.0965(17) Uani 1 1 d . . . . .
H80 H 0.1906 0.6268 0.1764 0.116 Uiso 1 1 calc R U . . .
C22 C 0.7248(3) -0.0842(2) 0.28554(12) 0.0747(11) Uani 1 1 d . . . . .
C192 C 0.1086(3) 0.3545(2) 0.46318(11) 0.0847(13) Uani 1 1 d . . . . .
H192 H 0.0887 0.3939 0.4639 0.102 Uiso 1 1 calc R U . . .
C260 C 0.3882(4) -0.0834(2) 0.21568(14) 0.0906(14) Uani 1 1 d . . . . .
H260 H 0.3512 -0.1169 0.2254 0.109 Uiso 1 1 calc R U . . .
C132 C 0.3799(4) 0.4634(2) 0.49537(11) 0.0882(14) Uani 1 1 d . . . . .
H132 H 0.3641 0.5046 0.4982 0.106 Uiso 1 1 calc R U . . .
C249 C 0.3737(3) -0.0186(2) 0.22203(14) 0.0859(13) Uani 1 1 d . . . . .
H249 H 0.3280 -0.0091 0.2362 0.103 Uiso 1 1 calc R U . . .
C194 C 0.1487(4) 0.2588(2) 0.42502(11) 0.0887(14) Uani 1 1 d . . . . .
C62 C 0.3750(3) 0.8609(2) -0.05377(16) 0.0876(14) Uani 1 1 d . . . . .
H62A H 0.4343 0.8593 -0.0495 0.131 Uiso 1 1 calc R U . . .
H62B H 0.3559 0.8834 -0.0305 0.131 Uiso 1 1 calc R U . . .
H62C H 0.3685 0.8846 -0.0750 0.131 Uiso 1 1 calc R U . . .
C99 C 0.1157(4) 0.6967(3) 0.55417(11) 0.0983(17) Uani 1 1 d . . . . .
H99 H 0.0785 0.7261 0.5563 0.118 Uiso 1 1 calc R U . . .
C120 C 0.4048(4) 0.6287(3) 0.37638(11) 0.0916(15) Uani 1 1 d . . . . .
C92 C 0.1721(4) 0.5795(2) 0.37827(10) 0.0850(14) Uani 1 1 d . . . . .
H92 H 0.1530 0.6193 0.3804 0.102 Uiso 1 1 calc R U . . .
C127 C 0.4654(4) 0.3924(3) 0.38443(11) 0.0905(14) Uani 1 1 d . . . . .
H12A H 0.4861 0.3721 0.3610 0.136 Uiso 1 1 calc R U . . .
H12B H 0.5014 0.4356 0.3934 0.136 Uiso 1 1 calc R U . . .
H12C H 0.4077 0.3972 0.3792 0.136 Uiso 1 1 calc R U . . .
C205 C 0.2914(4) 0.1567(2) 0.37807(12) 0.0927(16) Uani 1 1 d . . . . .
H205 H 0.2536 0.1159 0.3703 0.111 Uiso 1 1 calc R U . . .
C10 C 0.4744(4) -0.1696(2) 0.18642(13) 0.0908(15) Uani 1 1 d . . . . .
C191 C 0.1259(4) 0.3324(2) 0.49775(11) 0.0953(16) Uani 1 1 d . . . . .
C20 C 0.6912(4) -0.1262(2) 0.24625(12) 0.0821(13) Uani 1 1 d . . . . .
C188 C 0.0904(4) 0.4049(2) 0.61345(11) 0.0855(14) Uani 1 1 d . . . . .
H188 H 0.1093 0.3653 0.6066 0.103 Uiso 1 1 calc R U . . .
C100 C 0.1140(4) 0.6540(3) 0.51973(11) 0.0936(16) Uani 1 1 d . . . . .
H100 H 0.0781 0.6566 0.4986 0.112 Uiso 1 1 calc R U . . .
C33 C 0.6188(3) 0.0675(2) 0.30607(11) 0.0842(13) Uani 1 1 d . . . . .
H33 H 0.5812 0.0831 0.3232 0.101 Uiso 1 1 calc R U . . .
C172 C 0.2086(3) 0.2082(2) 0.91003(13) 0.0828(13) Uani 1 1 d . . . . .
H172 H 0.2554 0.2186 0.8953 0.099 Uiso 1 1 calc R U . . .
C198 C 0.1431(4) 0.2465(3) 0.35044(11) 0.0915(14) Uani 1 1 d . . . . .
H19A H 0.0829 0.2467 0.3488 0.137 Uiso 1 1 calc R U . . .
H19B H 0.1570 0.2199 0.3274 0.137 Uiso 1 1 calc R U . . .
H19C H 0.1756 0.2915 0.3526 0.137 Uiso 1 1 calc R U . . .
C119 C 0.3915(4) 0.6686(3) 0.41378(13) 0.1072(19) Uani 1 1 d . . . . .
H119 H 0.4073 0.6555 0.4369 0.129 Uiso 1 1 calc R U . . .
C221 C 0.0021(3) 1.1775(2) 0.75856(17) 0.0974(16) Uani 1 1 d . . . . .
H22G H 0.0483 1.1888 0.7784 0.146 Uiso 1 1 calc R U . . .
H22H H -0.0163 1.2173 0.7542 0.146 Uiso 1 1 calc R U . . .
H22I H 0.0213 1.1569 0.7348 0.146 Uiso 1 1 calc R U . . .
C225 C -0.1214(4) 1.2488(2) 0.85758(14) 0.0941(15) Uani 1 1 d . . . . .
H225 H -0.1162 1.2947 0.8647 0.113 Uiso 1 1 calc R U . . .
C32 C 0.6440(3) 0.0084(2) 0.30958(12) 0.0853(13) Uani 1 1 d . . . . .
H32 H 0.6223 -0.0153 0.3290 0.102 Uiso 1 1 calc R U . . .
C124 C 0.3998(4) 0.6096(2) 0.30638(11) 0.0929(16) Uani 1 1 d . . . . .
H124 H 0.3835 0.6211 0.2828 0.111 Uiso 1 1 calc R U . . .
C104 C 0.1949(4) 0.8186(3) 0.61180(12) 0.1042(18) Uani 1 1 d . . . . .
C5 C 0.5068(3) -0.0487(2) 0.18003(14) 0.0844(12) Uani 1 1 d . . . . .
H5 H 0.5519 -0.0585 0.1656 0.101 Uiso 1 1 calc R U . . .
C23 C 0.6854(4) -0.1188(2) 0.31855(13) 0.0898(14) Uani 1 1 d . . . . .
H23D H 0.6247 -0.1209 0.3174 0.135 Uiso 1 1 calc R U . . .
H23E H 0.7109 -0.0939 0.3432 0.135 Uiso 1 1 calc R U . . .
H23F H 0.6959 -0.1632 0.3157 0.135 Uiso 1 1 calc R U . . .
C125 C 0.3830(5) 0.6452(3) 0.34092(13) 0.115(2) Uani 1 1 d . . . . .
H125 H 0.3565 0.6811 0.3404 0.138 Uiso 1 1 calc R U . . .
C109 C 0.2623(5) 0.8353(3) 0.58850(12) 0.112(2) Uani 1 1 d . . . . .
H109 H 0.2925 0.8025 0.5797 0.134 Uiso 1 1 calc R U . . .
C102 C 0.2455(4) 0.7455(3) 0.65334(11) 0.0928(15) Uani 1 1 d . . . . .
H10A H 0.2346 0.7019 0.6607 0.139 Uiso 1 1 calc R U . . .
H10B H 0.2455 0.7785 0.6759 0.139 Uiso 1 1 calc R U . . .
H10C H 0.3003 0.7537 0.6424 0.139 Uiso 1 1 calc R U . . .
C135 C 0.4303(5) 0.3441(3) 0.48539(12) 0.132(3) Uani 1 1 d . . . . .
H135 H 0.4465 0.3030 0.4823 0.159 Uiso 1 1 calc R U . . .
C13 C 0.5691(4) -0.1682(2) 0.19770(13) 0.0950(16) Uani 1 1 d . . . . .
C103 C 0.0878(4) 0.7325(3) 0.64147(13) 0.118(2) Uani 1 1 d . . . . .
H10D H 0.0431 0.7395 0.6244 0.177 Uiso 1 1 calc R U . . .
H10E H 0.0900 0.7610 0.6662 0.177 Uiso 1 1 calc R U . . .
H10F H 0.0763 0.6867 0.6453 0.177 Uiso 1 1 calc R U . . .
C134 C 0.4024(6) 0.3685(3) 0.52086(12) 0.139(3) Uani 1 1 d . . . . .
H134 H 0.4020 0.3445 0.5414 0.167 Uiso 1 1 calc R U . . .
C129 C 0.5601(4) 0.3434(3) 0.42428(15) 0.115(2) Uani 1 1 d . . . . .
H12D H 0.5625 0.3113 0.4413 0.173 Uiso 1 1 calc R U . . .
H12E H 0.5925 0.3864 0.4365 0.173 Uiso 1 1 calc R U . . .
H12F H 0.5841 0.3298 0.4002 0.173 Uiso 1 1 calc R U . . .
C110 C 0.3681(5) 0.9138(3) 0.55463(14) 0.120(2) Uani 1 1 d . . . . .
C113 C 0.3641(5) 0.8566(3) 0.52014(13) 0.114(2) Uani 1 1 d . . . . .
C116 C 0.3605(5) 0.7615(3) 0.45185(12) 0.118(2) Uani 1 1 d . . . . .
C199 C 0.1062(5) 0.1462(3) 0.38303(17) 0.121(2) Uani 1 1 d . . . . .
H19D H 0.1232 0.1239 0.4033 0.181 Uiso 1 1 calc R U . . .
H19E H 0.1113 0.1207 0.3581 0.181 Uiso 1 1 calc R U . . .
H19F H 0.0477 0.1504 0.3855 0.181 Uiso 1 1 calc R U . . .
C108 C 0.2875(5) 0.8975(3) 0.57750(13) 0.116(2) Uani 1 1 d . . . . .
C19 C 0.7413(5) -0.1577(3) 0.22169(15) 0.1090(18) Uani 1 1 d . . . . .
H19 H 0.7990 -0.1533 0.2292 0.131 Uiso 1 1 calc R U . . .
C195 C 0.1670(5) 0.2376(3) 0.46000(13) 0.131(3) Uani 1 1 d . . . . .
H195 H 0.1870 0.1983 0.4593 0.158 Uiso 1 1 calc R U . . .
C111 C 0.4426(5) 0.9213(3) 0.58330(15) 0.125(2) Uani 1 1 d . . . . .
H11A H 0.4393 0.8805 0.5937 0.188 Uiso 1 1 calc R U . . .
H11B H 0.4416 0.9572 0.6041 0.188 Uiso 1 1 calc R U . . .
H11C H 0.4950 0.9308 0.5705 0.188 Uiso 1 1 calc R U . . .
C24 C 0.8225(4) -0.0739(3) 0.29179(18) 0.1060(17) Uani 1 1 d . . . . .
H24A H 0.8381 -0.1165 0.2909 0.159 Uiso 1 1 calc R U . . .
H24B H 0.8413 -0.0469 0.3168 0.159 Uiso 1 1 calc R U . . .
H24C H 0.8492 -0.0519 0.2716 0.159 Uiso 1 1 calc R U . . .
C14 C 0.6220(6) -0.2004(3) 0.17452(15) 0.128(3) Uani 1 1 d . . . . .
H14 H 0.6000 -0.2258 0.1506 0.153 Uiso 1 1 calc R U . . .
C105 C 0.1512(5) 0.8690(4) 0.62480(16) 0.127(2) Uani 1 1 d . . . . .
H105 H 0.1065 0.8605 0.6410 0.153 Uiso 1 1 calc R U . . .
C12 C 0.4175(5) -0.2181(3) 0.2095(2) 0.132(2) Uani 1 1 d . . . . .
H12G H 0.4136 -0.1956 0.2355 0.197 Uiso 1 1 calc R U . . .
H12H H 0.4425 -0.2563 0.2108 0.197 Uiso 1 1 calc R U . . .
H12I H 0.3611 -0.2325 0.1966 0.197 Uiso 1 1 calc R U . . .
C115 C 0.4312(6) 0.7773(4) 0.47918(14) 0.141(3) Uani 1 1 d . . . . .
H115 H 0.4776 0.7567 0.4750 0.169 Uiso 1 1 calc R U . . .
C196 C 0.1561(5) 0.2736(3) 0.49552(13) 0.130(3) Uani 1 1 d . . . . .
H196 H 0.1691 0.2583 0.5183 0.157 Uiso 1 1 calc R U . . .
C11 C 0.4548(6) -0.1947(3) 0.14244(15) 0.134(3) Uani 1 1 d . . . . .
H11D H 0.3987 -0.1888 0.1348 0.201 Uiso 1 1 calc R U . . .
H11E H 0.4566 -0.2412 0.1368 0.201 Uiso 1 1 calc R U . . .
H11F H 0.4967 -0.1696 0.1282 0.201 Uiso 1 1 calc R U . . .
C117 C 0.2911(5) 0.7926(3) 0.45867(15) 0.126(2) Uani 1 1 d . . . . .
H117 H 0.2443 0.7828 0.4405 0.151 Uiso 1 1 calc R U . . .
C107 C 0.2397(6) 0.9453(3) 0.59067(17) 0.142(3) Uani 1 1 d . . . . .
H107 H 0.2528 0.9876 0.5836 0.171 Uiso 1 1 calc R U . . .
C18 C 0.7091(6) -0.1951(4) 0.18676(16) 0.134(3) Uani 1 1 d . . . . .
H18 H 0.7439 -0.2171 0.1710 0.161 Uiso 1 1 calc R U . . .
C114 C 0.4319(6) 0.8248(3) 0.51331(14) 0.144(3) Uani 1 1 d . . . . .
H114 H 0.4788 0.8348 0.5315 0.173 Uiso 1 1 calc R U . . .
C112 C 0.3715(7) 0.9773(3) 0.53760(18) 0.158(4) Uani 1 1 d . . . . .
H11G H 0.4167 0.9820 0.5201 0.238 Uiso 1 1 calc R U . . .
H11H H 0.3823 1.0150 0.5583 0.238 Uiso 1 1 calc R U . . .
H11I H 0.3177 0.9751 0.5237 0.238 Uiso 1 1 calc R U . . .
C106 C 0.1728(6) 0.9296(4) 0.6142(2) 0.146(3) Uani 1 1 d . . . . .
H106 H 0.1420 0.9620 0.6230 0.175 Uiso 1 1 calc R U . . .
C15' C 0.2214(10) 0.7733(4) 0.3411(3) 0.180(4) Uani 0.5 1 d G U P . .
H15' H 0.2567 0.8042 0.3601 0.216 Uiso 0.5 1 calc R U P . .
C10' C 0.2524(7) 0.7543(4) 0.3051(3) 0.146(3) Uani 0.5 1 d G U P . .
C11' C 0.1996(8) 0.7081(5) 0.2766(2) 0.151(4) Uani 0.5 1 d G U P . .
H11' H 0.2203 0.6954 0.2525 0.181 Uiso 0.5 1 calc R U P . .
C12' C 0.1159(8) 0.6809(4) 0.2840(3) 0.162(4) Uani 0.5 1 d G U P . .
H12' H 0.0806 0.6500 0.2650 0.195 Uiso 0.5 1 calc R U P . .
C13' C 0.0850(7) 0.6999(6) 0.3200(4) 0.189(5) Uani 0.5 1 d G U P . .
H13' H 0.0290 0.6817 0.3250 0.227 Uiso 0.5 1 calc R U P . .
C14' C 0.1378(10) 0.7461(6) 0.3485(3) 0.191(5) Uani 0.5 1 d DG U P . .
C16' C 0.0534(14) 0.7583(9) 0.4135(6) 0.202(7) Uani 0.5 1 d D U P . .
H16G H 0.0185 0.7912 0.4165 0.304 Uiso 0.5 1 calc R U P . .
H16H H 0.0844 0.7597 0.4379 0.304 Uiso 0.5 1 calc R U P . .
H16I H 0.0175 0.7148 0.4056 0.304 Uiso 0.5 1 calc R U P . .
O3' O 0.3319(12) 0.7862(8) 0.3008(4) 0.214(5) Uani 0.5 1 d . U P . .
C9' C 0.393(2) 0.8359(14) 0.3310(8) 0.265(12) Uani 0.5 1 d . U P . .
H9'A H 0.4500 0.8406 0.3228 0.397 Uiso 0.5 1 calc R U P . .
H9'B H 0.3900 0.8203 0.3556 0.397 Uiso 0.5 1 calc R U P . .
H9'C H 0.3762 0.8784 0.3337 0.397 Uiso 0.5 1 calc R U P . .
O4' O 0.1119(12) 0.7719(7) 0.3849(4) 0.221(5) Uani 0.5 1 d D U P . .
C118 C 0.2920(6) 0.8382(3) 0.49259(16) 0.132(3) Uani 1 1 d . . . . .
H118 H 0.2444 0.8570 0.4973 0.158 Uiso 1 1 calc R U . . .
C8' C 0.736(2) 0.9472(15) 0.5380(8) 0.374(7) Uani 0.5 1 d D U P A -2
H8'A H 0.7337 0.9849 0.5253 0.561 Uiso 0.5 1 calc R U P A -2
H8'B H 0.7947 0.9480 0.5458 0.561 Uiso 0.5 1 calc R U P A -2
H8'C H 0.7032 0.9492 0.5606 0.561 Uiso 0.5 1 calc R U P A -2
C7' C 0.7841(14) 0.8658(12) 0.4431(7) 0.371(6) Uani 0.5 1 d G U P A -2
H7' H 0.8384 0.8935 0.4474 0.445 Uiso 0.5 1 calc R U P A -2
C6' C 0.728(2) 0.8641(14) 0.4729(5) 0.368(6) Uani 0.5 1 d DG U P A -2
C5' C 0.6471(19) 0.8227(16) 0.4665(9) 0.364(6) Uani 0.5 1 d G U P A -2
H5' H 0.6097 0.8215 0.4864 0.436 Uiso 0.5 1 calc R U P A -2
C4' C 0.6219(12) 0.7830(13) 0.4303(11) 0.364(6) Uani 0.5 1 d G U P A -2
H4' H 0.5676 0.7554 0.4260 0.436 Uiso 0.5 1 calc R U P A -2
C3' C 0.6778(17) 0.7848(12) 0.4005(7) 0.368(6) Uani 0.5 1 d G U P A -2
H3' H 0.6610 0.7582 0.3763 0.441 Uiso 0.5 1 calc R U P A -2
C2' C 0.7590(15) 0.8261(13) 0.4069(6) 0.374(6) Uani 0.5 1 d DG U P A -2
O1' O 0.8434(15) 0.8350(14) 0.3935(7) 0.384(6) Uani 0.5 1 d D U P A -2
O1'A O 0.3749(12) 0.0714(11) 0.9123(6) 0.175(4) Uani 0.5 1 d D U P B -1
C2 C 0.6409(9) -0.0116(7) 0.1018(3) 0.101(3) Uani 0.5 1 d D U P C -1
H2 H 0.6084 0.0152 0.0917 0.121 Uiso 0.5 1 calc R U P C -1
C3 C 0.5634(7) -0.0960(5) 0.0605(3) 0.0865(13) Uani 0.5 1 d D U P C -1
H3A H 0.5745 -0.0682 0.0404 0.104 Uiso 0.5 1 calc R U P C -1
H3B H 0.5099 -0.0902 0.0716 0.104 Uiso 0.5 1 calc R U P C -1
C7'A C 0.1739(6) 0.2783(4) 0.6983(4) 0.108(2) Uani 0.5 1 d D U P D -1
H7'A H 0.1410 0.2938 0.7178 0.129 Uiso 0.5 1 calc R U P D -1
C5'A C 0.3681(8) 0.3096(4) 0.7414(3) 0.107(2) Uani 0.5 1 d . U P D -1
H5'A H 0.3900 0.3042 0.7160 0.161 Uiso 0.5 1 calc R U P D -1
H5'B H 0.3807 0.2756 0.7552 0.161 Uiso 0.5 1 calc R U P D -1
H5'C H 0.3944 0.3528 0.7556 0.161 Uiso 0.5 1 calc R U P D -1
C9'A C 0.7152(10) 0.0102(9) 0.1350(4) 0.125(4) Uani 0.5 1 d D U P C -1
H9'D H 0.7695 0.0125 0.1236 0.187 Uiso 0.5 1 calc R U P C -1
H9'E H 0.7089 -0.0220 0.1525 0.187 Uiso 0.5 1 calc R U P C -1
H9'F H 0.7127 0.0532 0.1492 0.187 Uiso 0.5 1 calc R U P C -1
C1'A C 0.4552(14) 0.1245(11) 0.9587(6) 0.171(5) Uani 0.5 1 d . U P B -1
H1'D H 0.4659 0.1535 0.9396 0.257 Uiso 0.5 1 calc R U P B -1
H1'E H 0.5049 0.1322 0.9765 0.257 Uiso 0.5 1 calc R U P B -1
H1'F H 0.4070 0.1334 0.9728 0.257 Uiso 0.5 1 calc R U P B -1
C6'A C 0.2649(9) 0.3030(5) 0.7368(3) 0.114(2) Uani 0.5 1 d . U P D -1
H6'A H 0.2214 0.3107 0.7530 0.136 Uiso 0.5 1 calc R U P D -1
O2'A O 0.2710(5) 0.2840(2) 0.70348(18) 0.0934(16) Uani 0.5 1 d D U P D -1
C8'A C 0.1421(12) 0.2482(7) 0.6623(5) 0.146(4) Uani 0.5 1 d . U P D -1
H8'D H 0.1087 0.2045 0.6634 0.219 Uiso 0.5 1 calc R U P D -1
H8'E H 0.1885 0.2441 0.6458 0.219 Uiso 0.5 1 calc R U P D -1
H8'F H 0.1065 0.2743 0.6517 0.219 Uiso 0.5 1 calc R U P D -1
C3'A C 0.3221(9) 0.0057(8) 0.8862(4) 0.119(3) Uani 0.5 1 d D U P B -1
H3'A H 0.3619 -0.0169 0.8719 0.142 Uiso 0.5 1 calc R U P B -1
H3'B H 0.2939 -0.0236 0.9032 0.142 Uiso 0.5 1 calc R U P B -1
C2'A C 0.4372(12) 0.0573(10) 0.9399(5) 0.174(4) Uani 0.5 1 d D U P B -1
H2'A H 0.4119 0.0260 0.9565 0.209 Uiso 0.5 1 calc R U P B -1
H2'B H 0.4860 0.0436 0.9277 0.209 Uiso 0.5 1 calc R U P B -1
C4'A C 0.2586(11) 0.0160(8) 0.8589(5) 0.134(5) Uani 0.5 1 d D U P B -1
H4'A H 0.2746 0.0042 0.8328 0.201 Uiso 0.5 1 calc R U P B -1
H4'B H 0.2546 0.0622 0.8633 0.201 Uiso 0.5 1 calc R U P B -1
H4'C H 0.2041 -0.0114 0.8623 0.201 Uiso 0.5 1 calc R U P B -1
O3'A O 0.6348(6) -0.0771(6) 0.0914(3) 0.0865(13) Uani 0.5 1 d . U P C -1
C7 C 0.5579(7) -0.1703(5) 0.0431(3) 0.0865(13) Uani 0.5 1 d D U P C -1
H7A H 0.5680 -0.1739 0.0158 0.130 Uiso 0.5 1 calc R U P C -1
H7B H 0.5020 -0.1958 0.0461 0.130 Uiso 0.5 1 calc R U P C -1
H7C H 0.6005 -0.1872 0.0564 0.130 Uiso 0.5 1 calc R U P C -1
C1' C 0.9229(14) 0.8834(12) 0.4090(7) 0.412(7) Uani 1 1 d D U . . .
H1'A H 0.9385 0.9141 0.3912 0.618 Uiso 1 1 calc R U . A .
H1'B H 0.9682 0.8599 0.4121 0.618 Uiso 1 1 calc R U . . .
H1'C H 0.9137 0.9075 0.4338 0.618 Uiso 1 1 calc R U . . .
O2' O 0.7009(10) 0.8855(9) 0.5109(5) 0.375(5) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N20 C144 1.336(4) . ?
N20 C206 1.336(3) . ?
N6 C248 1.334(4) . ?
N6 C85 1.335(4) . ?
N19 C152 1.418(3) . ?
N19 C151 1.265(4) . ?
N17 C244 1.336(4) . ?
N17 C182 1.325(4) . ?
N23 C237 1.262(4) . ?
N23 C234 1.417(4) . ?
N2 C75 1.414(4) . ?
N2 C78 1.235(4) . ?
N21 C206 1.347(4) . ?
N21 C143 1.339(4) . ?
N22 C144 1.339(4) . ?
N22 C143 1.340(4) . ?
N4 C45 1.331(4) . ?
N4 C42 1.337(4) . ?
N8 C248 1.347(4) . ?
N8 C86 1.334(4) . ?
N15 C244 1.352(4) . ?
N15 C183 1.333(4) . ?
N16 C182 1.338(4) . ?
N16 C183 1.341(4) . ?
N18 C171 1.427(4) . ?
N18 C174 1.261(4) . ?
N3 C45 1.341(4) . ?
N3 C126 1.339(4) . ?
N7 C85 1.343(4) . ?
N7 C86 1.343(4) . ?
N1 C55 1.412(4) . ?
N1 C53 1.262(4) . ?
N5 C42 1.348(4) . ?
N5 C126 1.322(4) . ?
N24 C214 1.403(4) . ?
N24 C213 1.274(4) . ?
C64 C257 1.395(4) . ?
C64 C65 1.396(4) . ?
C64 C60 1.542(5) . ?
C68 C257 1.384(5) . ?
C68 C69 1.531(4) . ?
C68 C67 1.398(4) . ?
N9 C16 1.261(4) . ?
N9 C9 1.419(4) . ?
C257 H257 0.9300 . ?
C144 C145 1.486(4) . ?
C206 C207 1.471(4) . ?
C72 C69 1.543(4) . ?
C72 C77 1.366(5) . ?
C72 C73 1.364(4) . ?
C152 C153 1.378(4) . ?
C152 C157 1.392(4) . ?
C155 C6 1.540(4) . ?
C155 C154 1.375(4) . ?
C155 C156 1.394(4) . ?
C250 C248 1.473(4) . ?
C250 C15 1.410(4) . ?
C250 C246 1.392(4) . ?
C168 C164 1.532(4) . ?
C168 C169 1.389(5) . ?
C168 C173 1.373(5) . ?
C164 C162 1.534(5) . ?
C164 C166 1.532(5) . ?
C164 C167 1.549(4) . ?
C69 C70 1.532(5) . ?
C69 C71 1.538(4) . ?
C67 H67 0.9300 . ?
C67 C66 1.380(5) . ?
C238 C237 1.478(4) . ?
C238 C239 1.383(4) . ?
C238 C243 1.393(4) . ?
C165 H165 0.9300 . ?
C165 C47 1.394(4) . ?
C165 C15 1.368(4) . ?
C83 H83 0.9300 . ?
C83 C82 1.385(4) . ?
C83 C84 1.376(4) . ?
C145 C149 1.382(4) . ?
C145 C146 1.397(4) . ?
C244 C241 1.468(4) . ?
C163 H163 0.9300 . ?
C163 C158 1.385(4) . ?
C163 C162 1.388(4) . ?
C75 C76 1.369(4) . ?
C75 C74 1.385(5) . ?
C210 C211 1.387(4) . ?
C210 C213 1.463(4) . ?
C210 C209 1.409(4) . ?
C241 C240 1.408(4) . ?
C241 C242 1.393(4) . ?
C148 C151 1.473(4) . ?
C148 C150 1.397(4) . ?
C148 C147 1.384(4) . ?
C153 H153 0.9300 . ?
C153 C154 1.390(4) . ?
C237 H237 0.9300 . ?
N10 C34 1.266(5) . ?
N10 C28 1.403(5) . ?
C158 C6 1.535(4) . ?
C158 C159 1.382(4) . ?
C6 C63 1.527(4) . ?
C6 C44 1.541(5) . ?
C151 H151 0.9300 . ?
C178 C182 1.483(4) . ?
C178 C177 1.389(4) . ?
C178 C179 1.390(4) . ?
C85 C82 1.482(4) . ?
C207 C212 1.396(4) . ?
C207 C208 1.406(4) . ?
C47 C16 1.463(4) . ?
C47 C259 1.395(4) . ?
C212 H212 0.9300 . ?
C212 C211 1.385(4) . ?
C239 H239 0.9300 . ?
C239 C240 1.366(4) . ?
C240 H240 0.9300 . ?
C175 C174 1.464(4) . ?
C175 C176 1.398(4) . ?
C175 C180 1.376(5) . ?
C154 H154 0.9300 . ?
C156 H156 0.9300 . ?
C156 C157 1.375(4) . ?
C82 C81 1.393(5) . ?
C15 H15 0.9300 . ?
N12 C95 1.415(4) . ?
N12 C94 1.255(5) . ?
C234 C235 1.386(5) . ?
C234 C233 1.373(5) . ?
C45 C255 1.481(4) . ?
C54 C51 1.387(5) . ?
C54 C53 1.475(4) . ?
C54 C49 1.401(5) . ?
C162 C161 1.403(4) . ?
C84 H84 0.9300 . ?
C84 C79 1.376(4) . ?
C211 H211 0.9300 . ?
C143 C140 1.480(4) . ?
C231 C228 1.527(4) . ?
C231 C232 1.390(5) . ?
C231 C236 1.398(5) . ?
C214 C219 1.395(5) . ?
C214 C215 1.382(5) . ?
C149 H149 0.9300 . ?
C149 C150 1.384(4) . ?
C150 H150 0.9300 . ?
C213 H213 0.9300 . ?
N14 C136 1.238(5) . ?
N14 C133 1.417(5) . ?
C183 C184 1.494(4) . ?
C39 C42 1.472(5) . ?
C39 C40 1.396(4) . ?
C39 C38 1.394(4) . ?
C171 C170 1.362(5) . ?
C171 C172 1.388(5) . ?
C66 H66 0.9300 . ?
C66 C65 1.366(5) . ?
C36 C41 1.396(4) . ?
C36 C34 1.445(5) . ?
C36 C37 1.399(5) . ?
C57 C58 1.382(5) . ?
C57 C60 1.536(4) . ?
C57 C56 1.397(5) . ?
C65 H65 0.9300 . ?
C55 C59 1.392(4) . ?
C55 C1 1.389(5) . ?
C246 H246 0.9300 . ?
C246 C259 1.375(5) . ?
C228 C227 1.549(5) . ?
C228 C230 1.538(5) . ?
C228 C229 1.552(5) . ?
C177 H177 0.9300 . ?
C177 C176 1.373(4) . ?
C223 C251 1.397(5) . ?
C223 C220 1.520(5) . ?
C223 C224 1.377(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.368(5) . ?
C174 H174 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.380(4) . ?
C52 C255 1.407(5) . ?
C51 H51 0.9300 . ?
C243 H243 0.9300 . ?
C243 C242 1.377(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.353(5) . ?
C232 H232 0.9300 . ?
C232 C233 1.380(5) . ?
C147 H147 0.9300 . ?
C147 C146 1.384(4) . ?
C86 C88 1.481(4) . ?
C53 H53 0.9300 . ?
C251 H251 0.9300 . ?
C251 C227 1.381(5) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C235 H235 0.9300 . ?
C235 C236 1.385(5) . ?
C209 H209 0.9300 . ?
C209 C208 1.358(4) . ?
C227 C226 1.394(5) . ?
C179 H179 0.9300 . ?
C179 C180 1.372(4) . ?
C59 H59 0.9300 . ?
C59 C58 1.381(4) . ?
C146 H146 0.9300 . ?
C58 H58 0.9300 . ?
C16 H16 0.9300 . ?
C140 C139 1.384(5) . ?
C140 C141 1.386(4) . ?
C176 H176 0.9300 . ?
C60 C61 1.532(5) . ?
C60 C62 1.531(6) . ?
C233 H233 0.9300 . ?
C79 C78 1.475(4) . ?
C79 C80 1.397(5) . ?
C166 H16A 0.9600 . ?
C166 H16B 0.9600 . ?
C166 H16C 0.9600 . ?
C255 C48 1.381(5) . ?
C157 H157 0.9300 . ?
C259 H259 0.9300 . ?
C88 C89 1.398(4) . ?
C88 C93 1.385(5) . ?
C217 C220 1.539(4) . ?
C217 C218 1.396(5) . ?
C217 C216 1.381(5) . ?
C41 H41 0.9300 . ?
C208 H208 0.9300 . ?
C90 H90 0.9300 . ?
C90 C89 1.371(4) . ?
C90 C91 1.395(5) . ?
C34 H34 0.9300 . ?
N13 C190 1.257(5) . ?
N13 C191 1.418(5) . ?
C161 H161 0.9300 . ?
C161 C160 1.375(5) . ?
C242 H242 0.9300 . ?
C126 C123 1.485(5) . ?
C139 H139 0.9300 . ?
C139 C138 1.379(5) . ?
C1 H1 0.9300 . ?
C1 C56 1.357(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.374(4) . ?
C159 H159 0.9300 . ?
C159 C160 1.402(5) . ?
C37 H37 0.9300 . ?
C48 H48 0.9300 . ?
C220 C222 1.543(6) . ?
C220 C221 1.539(6) . ?
C180 H180 0.9300 . ?
C78 H78 0.9300 . ?
C170 H170 0.9300 . ?
C170 C169 1.386(4) . ?
C184 C185 1.381(5) . ?
C184 C189 1.389(5) . ?
C56 H56 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C236 H236 0.9300 . ?
C89 H89 0.9300 . ?
C91 C94 1.458(5) . ?
C91 C92 1.390(5) . ?
C218 H218 0.9300 . ?
C218 C219 1.380(5) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C141 H141 0.9300 . ?
C141 C142 1.389(5) . ?
C167 H16D 0.9600 . ?
C167 H16E 0.9600 . ?
C167 H16F 0.9600 . ?
C169 H169 0.9300 . ?
C219 H219 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C160 H160 0.9300 . ?
C137 C138 1.379(5) . ?
C137 C142 1.388(5) . ?
C137 C136 1.485(5) . ?
C201 H201 0.9300 . ?
C201 C200 1.385(7) . ?
C201 C202 1.401(7) . ?
C216 H216 0.9300 . ?
C216 C215 1.378(5) . ?
C9 C8 1.395(6) . ?
C9 C249 1.392(6) . ?
C230 H23A 0.9600 . ?
C230 H23B 0.9600 . ?
C230 H23C 0.9600 . ?
C25 C26 1.386(5) . ?
C25 C22 1.541(5) . ?
C25 C32 1.374(6) . ?
C138 H138 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.428(7) . ?
C21 C13 1.385(6) . ?
C185 H185 0.9300 . ?
C185 C186 1.395(5) . ?
C95 C96 1.382(5) . ?
C95 C100 1.386(6) . ?
C200 C197 1.527(7) . ?
C200 C205 1.401(6) . ?
C93 H93 0.9300 . ?
C93 C92 1.367(5) . ?
C122 H122 0.9300 . ?
C122 C123 1.394(5) . ?
C122 C121 1.369(5) . ?
C187 C186 1.390(5) . ?
C187 C190 1.480(5) . ?
C187 C188 1.377(5) . ?
N11 C119 1.245(6) . ?
N11 C116 1.419(6) . ?
C215 H215 0.9300 . ?
C123 C124 1.391(6) . ?
C193 H193 0.9300 . ?
C193 C192 1.383(5) . ?
C193 C194 1.387(6) . ?
C202 C128 1.525(7) . ?
C202 C203 1.398(6) . ?
C229 H22A 0.9600 . ?
C229 H22B 0.9600 . ?
C229 H22C 0.9600 . ?
C142 H142 0.9300 . ?
C76 H76 0.9300 . ?
C76 C77 1.374(5) . ?
C186 H186 0.9300 . ?
C4 C260 1.375(7) . ?
C4 C10 1.538(5) . ?
C4 C5 1.377(6) . ?
C173 H173 0.9300 . ?
C173 C172 1.372(5) . ?
C77 H77 0.9300 . ?
C94 H94 0.9300 . ?
C73 H73 0.9300 . ?
C73 C74 1.368(5) . ?
C81 H81 0.9300 . ?
C81 C80 1.384(5) . ?
C28 C31 1.398(6) . ?
C28 C33 1.379(5) . ?
C189 H189 0.9300 . ?
C189 C188 1.386(5) . ?
C128 C130 1.541(5) . ?
C128 C127 1.547(6) . ?
C128 C129 1.526(7) . ?
C96 H96 0.9300 . ?
C96 C97 1.380(5) . ?
C222 H22D 0.9600 . ?
C222 H22E 0.9600 . ?
C222 H22F 0.9600 . ?
C131 H131 0.9300 . ?
C131 C130 1.371(6) . ?
C131 C132 1.374(5) . ?
C136 H136 0.9300 . ?
C98 C101 1.531(5) . ?
C98 C97 1.382(6) . ?
C98 C99 1.391(6) . ?
C26 H26 0.9300 . ?
C26 C31 1.373(5) . ?
C224 H224 0.9300 . ?
C224 C225 1.375(6) . ?
C101 C104 1.526(8) . ?
C101 C102 1.533(6) . ?
C101 C103 1.553(8) . ?
C130 C135 1.372(6) . ?
C97 H97 0.9300 . ?
C121 H121 0.9300 . ?
C121 C120 1.369(6) . ?
C31 H31 0.9300 . ?
C197 C194 1.537(5) . ?
C197 C198 1.544(6) . ?
C197 C199 1.556(8) . ?
C8 H8 0.9300 . ?
C8 C5 1.370(5) . ?
C74 H74 0.9300 . ?
C226 H226 0.9300 . ?
C226 C225 1.375(6) . ?
C190 H190 0.9300 . ?
C203 H203 0.9300 . ?
C203 C204 1.383(8) . ?
C133 C132 1.377(6) . ?
C133 C134 1.389(6) . ?
C204 H204 0.9300 . ?
C204 C205 1.373(8) . ?
C80 H80 0.9300 . ?
C22 C20 1.519(6) . ?
C22 C23 1.532(6) . ?
C22 C24 1.533(7) . ?
C192 H192 0.9300 . ?
C192 C191 1.388(6) . ?
C260 H260 0.9300 . ?
C260 C249 1.395(6) . ?
C132 H132 0.9300 . ?
C249 H249 0.9300 . ?
C194 C195 1.395(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C99 H99 0.9300 . ?
C99 C100 1.370(5) . ?
C120 C119 1.477(6) . ?
C120 C125 1.380(6) . ?
C92 H92 0.9300 . ?
C127 H12A 0.9600 . ?
C127 H12B 0.9600 . ?
C127 H12C 0.9600 . ?
C205 H205 0.9300 . ?
C10 C13 1.541(8) . ?
C10 C12 1.552(8) . ?
C10 C11 1.537(7) . ?
C191 C196 1.391(6) . ?
C20 C19 1.373(6) . ?
C188 H188 0.9300 . ?
C100 H100 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.384(6) . ?
C172 H172 0.9300 . ?
C198 H19A 0.9600 . ?
C198 H19B 0.9600 . ?
C198 H19C 0.9600 . ?
C119 H119 0.9300 . ?
C221 H22G 0.9600 . ?
C221 H22H 0.9600 . ?
C221 H22I 0.9600 . ?
C225 H225 0.9300 . ?
C32 H32 0.9300 . ?
C124 H124 0.9300 . ?
C124 C125 1.374(6) . ?
C104 C109 1.389(9) . ?
C104 C105 1.397(7) . ?
C5 H5 0.9300 . ?
C23 H23D 0.9600 . ?
C23 H23E 0.9600 . ?
C23 H23F 0.9600 . ?
C125 H125 0.9300 . ?
C109 H109 0.9300 . ?
C109 C108 1.386(8) . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?
C135 H135 0.9300 . ?
C135 C134 1.383(6) . ?
C13 C14 1.383(8) . ?
C103 H10D 0.9600 . ?
C103 H10E 0.9600 . ?
C103 H10F 0.9600 . ?
C134 H134 0.9300 . ?
C129 H12D 0.9600 . ?
C129 H12E 0.9600 . ?
C129 H12F 0.9600 . ?
C110 C113 1.541(7) . ?
C110 C108 1.542(10) . ?
C110 C111 1.493(9) . ?
C110 C112 1.515(8) . ?
C113 C114 1.385(9) . ?
C113 C118 1.421(10) . ?
C116 C115 1.401(9) . ?
C116 C117 1.401(8) . ?
C199 H19D 0.9600 . ?
C199 H19E 0.9600 . ?
C199 H19F 0.9600 . ?
C108 C107 1.402(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.359(9) . ?
C195 H195 0.9300 . ?
C195 C196 1.376(6) . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C18 1.417(10) . ?
C105 H105 0.9300 . ?
C105 C106 1.344(10) . ?
C12 H12G 0.9600 . ?
C12 H12H 0.9600 . ?
C12 H12I 0.9600 . ?
C115 H115 0.9300 . ?
C115 C114 1.419(7) . ?
C196 H196 0.9300 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C11 H11F 0.9600 . ?
C117 H117 0.9300 . ?
C117 C118 1.390(7) . ?
C107 H107 0.9300 . ?
C107 C106 1.384(12) . ?
C18 H18 0.9300 . ?
C114 H114 0.9300 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C106 H106 0.9300 . ?
C15' H15' 0.9300 . ?
C15' C10' 1.3900 . ?
C15' C14' 1.3900 . ?
C10' C11' 1.3900 . ?
C10' O3' 1.33(2) . ?
C11' H11' 0.9300 . ?
C11' C12' 1.3900 . ?
C12' H12' 0.9300 . ?
C12' C13' 1.3900 . ?
C13' H13' 0.9300 . ?
C13' C14' 1.3900 . ?
C14' O4' 1.404(13) . ?
C16' H16G 0.9921 . ?
C16' H16H 0.9934 . ?
C16' H16I 0.9936 . ?
C16' O4' 1.409(9) . ?
O3' C9' 1.51(3) . ?
C9' H9'A 0.9777 . ?
C9' H9'B 0.9787 . ?
C9' H9'C 0.9787 . ?
C118 H118 0.9300 . ?
C8' H8'A 1.0044 . ?
C8' H8'B 1.0088 . ?
C8' H8'C 1.0080 . ?
C8' O2' 1.463(9) . ?
C7' H7' 0.9300 . ?
C7' C6' 1.3900 . ?
C7' C2' 1.3900 . ?
C6' C5' 1.3900 . ?
C6' O2' 1.441(9) . ?
C5' H5' 0.9300 . ?
C5' C4' 1.3900 . ?
C4' H4' 0.9300 . ?
C4' C3' 1.3900 . ?
C3' H3' 0.9300 . ?
C3' C2' 1.3900 . ?
C2' O1' 1.427(9) . ?
O1' C1' 1.475(9) . ?
O1'A C3'A 1.58(2) . ?
O1'A C2'A 1.460(9) . ?
C2 H2 0.9300 . ?
C2 C9'A 1.572(9) . ?
C2 O3'A 1.333(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 O3'A 1.486(13) . ?
C3 C7 1.550(9) . ?
C7'A H7'A 0.9300 . ?
C7'A O2'A 1.532(8) . ?
C7'A C8'A 1.345(18) . ?
C5'A H5'A 0.9600 . ?
C5'A H5'B 0.9600 . ?
C5'A H5'C 0.9600 . ?
C5'A C6'A 1.624(18) . ?
C9'A H9'D 0.9600 . ?
C9'A H9'E 0.9600 . ?
C9'A H9'F 0.9600 . ?
C1'A H1'D 0.9603 . ?
C1'A H1'E 0.9603 . ?
C1'A H1'F 0.9603 . ?
C1'A C2'A 1.41(2) . ?
C6'A H6'A 0.9300 . ?
C6'A O2'A 1.181(12) . ?
C8'A H8'D 0.9610 . ?
C8'A H8'E 0.9611 . ?
C8'A H8'F 0.9611 . ?
C3'A H3'A 0.9700 . ?
C3'A H3'B 0.9700 . ?
C3'A C4'A 1.434(17) . ?
C2'A H2'A 0.9700 . ?
C2'A H2'B 0.9700 . ?
C4'A H4'A 0.9600 . ?
C4'A H4'B 0.9600 . ?
C4'A H4'C 0.9600 . ?
C7 H7A 0.9613 . ?
C7 H7B 0.9613 . ?
C7 H7C 0.9613 . ?
C1' H1'A 0.9631 . ?
C1' H1'B 0.9629 . ?
C1' H1'C 0.9631 . ?

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
C206 N20 C144 115.5(2) . . ?
C248 N6 C85 115.3(2) . . ?
C151 N19 C152 117.6(3) . . ?
C182 N17 C244 116.7(2) . . ?
C237 N23 C234 118.6(3) . . ?
C78 N2 C75 119.8(3) . . ?
C143 N21 C206 115.5(2) . . ?
C144 N22 C143 115.4(3) . . ?
C45 N4 C42 115.0(3) . . ?
C86 N8 C248 114.8(2) . . ?
C183 N15 C244 114.4(2) . . ?
C182 N16 C183 114.9(3) . . ?
C174 N18 C171 119.4(3) . . ?
C126 N3 C45 114.6(3) . . ?
C85 N7 C86 114.4(3) . . ?
C53 N1 C55 124.1(3) . . ?
C126 N5 C42 115.4(3) . . ?
C213 N24 C214 121.8(3) . . ?
C257 C64 C65 117.9(3) . . ?
C257 C64 C60 118.2(3) . . ?
C65 C64 C60 123.9(3) . . ?
C257 C68 C69 118.6(3) . . ?
C257 C68 C67 117.8(3) . . ?
C67 C68 C69 123.6(3) . . ?
C16 N9 C9 119.6(3) . . ?
C64 C257 H257 118.7 . . ?
C68 C257 C64 122.6(3) . . ?
C68 C257 H257 118.7 . . ?
N20 C144 N22 124.8(3) . . ?
N20 C144 C145 118.7(2) . . ?
N22 C144 C145 116.5(3) . . ?
N20 C206 N21 124.4(3) . . ?
N20 C206 C207 118.8(2) . . ?
N21 C206 C207 116.9(2) . . ?
C77 C72 C69 124.7(3) . . ?
C73 C72 C69 119.0(3) . . ?
C73 C72 C77 116.2(3) . . ?
C153 C152 N19 117.4(3) . . ?
C153 C152 C157 118.4(3) . . ?
C157 C152 N19 124.2(3) . . ?
C154 C155 C6 123.3(3) . . ?
C154 C155 C156 117.0(3) . . ?
C156 C155 C6 119.7(3) . . ?
C15 C250 C248 120.4(2) . . ?
C246 C250 C248 121.3(3) . . ?
C246 C250 C15 118.3(3) . . ?
C169 C168 C164 122.9(3) . . ?
C173 C168 C164 120.8(3) . . ?
C173 C168 C169 116.3(3) . . ?
C168 C164 C162 110.3(2) . . ?
C168 C164 C166 112.6(3) . . ?
C168 C164 C167 107.3(3) . . ?
C162 C164 C167 111.4(3) . . ?
C166 C164 C162 107.3(3) . . ?
C166 C164 C167 107.8(3) . . ?
C68 C69 C72 109.3(2) . . ?
C68 C69 C70 112.8(3) . . ?
C68 C69 C71 107.8(2) . . ?
C70 C69 C72 108.6(3) . . ?
C70 C69 C71 107.2(3) . . ?
C71 C69 C72 111.2(2) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 C68 120.0(3) . . ?
C66 C67 H67 120.0 . . ?
C239 C238 C237 120.5(3) . . ?
C239 C238 C243 118.9(3) . . ?
C243 C238 C237 120.6(3) . . ?
C47 C165 H165 119.4 . . ?
C15 C165 H165 119.4 . . ?
C15 C165 C47 121.2(3) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.7 . . ?
C84 C83 C82 120.7(3) . . ?
C149 C145 C144 120.2(3) . . ?
C149 C145 C146 119.3(3) . . ?
C146 C145 C144 120.5(3) . . ?
N17 C244 N15 124.0(3) . . ?
N17 C244 C241 117.5(2) . . ?
N15 C244 C241 118.4(3) . . ?
C158 C163 H163 118.3 . . ?
C158 C163 C162 123.4(3) . . ?
C162 C163 H163 118.3 . . ?
N6 C248 N8 124.8(3) . . ?
N6 C248 C250 117.9(2) . . ?
N8 C248 C250 117.3(2) . . ?
C76 C75 N2 118.2(3) . . ?
C76 C75 C74 116.1(3) . . ?
C74 C75 N2 125.5(3) . . ?
C211 C210 C213 121.3(3) . . ?
C211 C210 C209 118.1(3) . . ?
C209 C210 C213 120.6(3) . . ?
C240 C241 C244 118.7(3) . . ?
C242 C241 C244 123.1(3) . . ?
C242 C241 C240 118.2(3) . . ?
C150 C148 C151 118.4(3) . . ?
C147 C148 C151 122.3(3) . . ?
C147 C148 C150 119.2(3) . . ?
C152 C153 H153 119.6 . . ?
C152 C153 C154 120.7(3) . . ?
C154 C153 H153 119.6 . . ?
N23 C237 C238 120.7(3) . . ?
N23 C237 H237 119.7 . . ?
C238 C237 H237 119.7 . . ?
C34 N10 C28 120.4(3) . . ?
C163 C158 C6 118.4(3) . . ?
C159 C158 C163 118.5(3) . . ?
C159 C158 C6 123.1(3) . . ?
C155 C6 C44 108.2(2) . . ?
C158 C6 C155 108.2(2) . . ?
C158 C6 C44 113.3(3) . . ?
C63 C6 C155 112.4(3) . . ?
C63 C6 C158 107.2(2) . . ?
C63 C6 C44 107.6(3) . . ?
N19 C151 C148 122.4(3) . . ?
N19 C151 H151 118.8 . . ?
C148 C151 H151 118.8 . . ?
C177 C178 C182 122.2(3) . . ?
C177 C178 C179 117.7(3) . . ?
C179 C178 C182 120.2(3) . . ?
N6 C85 N7 125.2(3) . . ?
N6 C85 C82 118.2(2) . . ?
N7 C85 C82 116.6(3) . . ?
C212 C207 C206 121.5(2) . . ?
C212 C207 C208 118.2(3) . . ?
C208 C207 C206 120.3(3) . . ?
C165 C47 C16 121.5(3) . . ?
C165 C47 C259 118.2(3) . . ?
C259 C47 C16 120.2(3) . . ?
C207 C212 H212 119.7 . . ?
C211 C212 C207 120.5(3) . . ?
C211 C212 H212 119.8 . . ?
C238 C239 H239 119.7 . . ?
C240 C239 C238 120.6(3) . . ?
C240 C239 H239 119.7 . . ?
C241 C240 H240 119.5 . . ?
C239 C240 C241 121.0(3) . . ?
C239 C240 H240 119.5 . . ?
C176 C175 C174 122.5(3) . . ?
C180 C175 C174 119.7(3) . . ?
C180 C175 C176 117.7(3) . . ?
C155 C154 C153 121.5(3) . . ?
C155 C154 H154 119.2 . . ?
C153 C154 H154 119.2 . . ?
C155 C156 H156 119.0 . . ?
C157 C156 C155 122.0(3) . . ?
C157 C156 H156 119.0 . . ?
C83 C82 C85 120.8(3) . . ?
C83 C82 C81 118.7(3) . . ?
C81 C82 C85 120.5(3) . . ?
C250 C15 H15 119.8 . . ?
C165 C15 C250 120.5(3) . . ?
C165 C15 H15 119.7 . . ?
C94 N12 C95 118.1(3) . . ?
C235 C234 N23 118.7(3) . . ?
C233 C234 N23 123.0(3) . . ?
C233 C234 C235 118.2(3) . . ?
N4 C45 N3 125.4(3) . . ?
N4 C45 C255 117.7(3) . . ?
N3 C45 C255 116.9(3) . . ?
C51 C54 C53 122.1(3) . . ?
C51 C54 C49 118.9(3) . . ?
C49 C54 C53 119.0(3) . . ?
N17 C182 N16 124.2(3) . . ?
N17 C182 C178 118.1(3) . . ?
N16 C182 C178 117.6(3) . . ?
C163 C162 C164 119.2(3) . . ?
C163 C162 C161 116.9(3) . . ?
C161 C162 C164 123.7(3) . . ?
C83 C84 H84 119.5 . . ?
C79 C84 C83 121.0(3) . . ?
C79 C84 H84 119.5 . . ?
C210 C211 H211 119.5 . . ?
C212 C211 C210 121.1(3) . . ?
C212 C211 H211 119.4 . . ?
N21 C143 N22 124.4(3) . . ?
N21 C143 C140 118.0(2) . . ?
N22 C143 C140 117.6(3) . . ?
C232 C231 C228 122.2(3) . . ?
C232 C231 C236 116.7(3) . . ?
C236 C231 C228 120.8(3) . . ?
C219 C214 N24 124.8(3) . . ?
C215 C214 N24 117.7(3) . . ?
C215 C214 C219 117.3(3) . . ?
C145 C149 H149 119.8 . . ?
C145 C149 C150 120.4(3) . . ?
C150 C149 H149 119.8 . . ?
C148 C150 H150 119.9 . . ?
C149 C150 C148 120.3(3) . . ?
C149 C150 H150 119.8 . . ?
N24 C213 C210 121.7(3) . . ?
N24 C213 H213 119.1 . . ?
C210 C213 H213 119.2 . . ?
C136 N14 C133 120.3(3) . . ?
N15 C183 N16 125.8(3) . . ?
N15 C183 C184 117.9(3) . . ?
N16 C183 C184 116.3(3) . . ?
C40 C39 C42 121.0(3) . . ?
C38 C39 C42 120.3(3) . . ?
C38 C39 C40 118.7(3) . . ?
N4 C42 N5 124.5(3) . . ?
N4 C42 C39 118.3(3) . . ?
N5 C42 C39 117.2(3) . . ?
C170 C171 N18 123.9(3) . . ?
C170 C171 C172 117.0(3) . . ?
C172 C171 N18 119.0(3) . . ?
C67 C66 H66 119.2 . . ?
C65 C66 C67 121.7(3) . . ?
C65 C66 H66 119.1 . . ?
C41 C36 C34 121.1(3) . . ?
C41 C36 C37 117.8(3) . . ?
C37 C36 C34 121.1(3) . . ?
C58 C57 C60 125.2(3) . . ?
C58 C57 C56 116.7(3) . . ?
C56 C57 C60 118.0(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
C59 C55 N1 126.4(3) . . ?
C1 C55 N1 115.6(3) . . ?
C1 C55 C59 117.9(3) . . ?
C250 C246 H246 119.6 . . ?
C259 C246 C250 120.7(3) . . ?
C259 C246 H246 119.6 . . ?
C231 C228 C227 108.9(3) . . ?
C231 C228 C230 111.7(3) . . ?
C231 C228 C229 109.3(3) . . ?
C227 C228 C229 110.1(3) . . ?
C230 C228 C227 109.0(3) . . ?
C230 C228 C229 107.8(3) . . ?
C178 C177 H177 119.5 . . ?
C176 C177 C178 121.1(3) . . ?
C176 C177 H177 119.5 . . ?
C251 C223 C220 121.4(3) . . ?
C224 C223 C251 117.3(3) . . ?
C224 C223 C220 121.1(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
N18 C174 C175 123.9(3) . . ?
N18 C174 H174 118.0 . . ?
C175 C174 H174 118.0 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C255 119.8(3) . . ?
C255 C52 H52 120.1 . . ?
C54 C51 H51 119.6 . . ?
C52 C51 C54 120.8(3) . . ?
C52 C51 H51 119.6 . . ?
C238 C243 H243 119.5 . . ?
C242 C243 C238 120.9(3) . . ?
C242 C243 H243 119.5 . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.3(3) . . ?
C37 C38 H38 119.4 . . ?
C231 C232 H232 119.2 . . ?
C233 C232 C231 121.5(3) . . ?
C233 C232 H232 119.2 . . ?
C148 C147 H147 119.7 . . ?
C146 C147 C148 120.5(3) . . ?
C146 C147 H147 119.7 . . ?
N8 C86 N7 125.4(3) . . ?
N8 C86 C88 118.3(3) . . ?
N7 C86 C88 116.4(3) . . ?
N1 C53 C54 119.2(3) . . ?
N1 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C223 C251 H251 118.2 . . ?
C227 C251 C223 123.7(3) . . ?
C227 C251 H251 118.2 . . ?
C6 C63 H63A 109.5 . . ?
C6 C63 H63B 109.5 . . ?
C6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C234 C235 H235 119.7 . . ?
C236 C235 C234 120.6(3) . . ?
C236 C235 H235 119.7 . . ?
C210 C209 H209 119.5 . . ?
C208 C209 C210 121.1(3) . . ?
C208 C209 H209 119.5 . . ?
C251 C227 C228 122.4(3) . . ?
C251 C227 C226 116.9(3) . . ?
C226 C227 C228 120.8(3) . . ?
C178 C179 H179 119.5 . . ?
C180 C179 C178 121.0(3) . . ?
C180 C179 H179 119.5 . . ?
C55 C59 H59 120.1 . . ?
C58 C59 C55 119.8(3) . . ?
C58 C59 H59 120.1 . . ?
C145 C146 H146 119.9 . . ?
C147 C146 C145 120.2(3) . . ?
C147 C146 H146 119.9 . . ?
C57 C58 H58 118.8 . . ?
C59 C58 C57 122.5(3) . . ?
C59 C58 H58 118.8 . . ?
N9 C16 C47 122.7(3) . . ?
N9 C16 H16 118.7 . . ?
C47 C16 H16 118.7 . . ?
C139 C140 C143 120.0(3) . . ?
C139 C140 C141 119.5(3) . . ?
C141 C140 C143 120.4(3) . . ?
C175 C176 H176 119.5 . . ?
C177 C176 C175 120.9(3) . . ?
C177 C176 H176 119.5 . . ?
C57 C60 C64 107.2(3) . . ?
C61 C60 C64 107.5(3) . . ?
C61 C60 C57 112.3(3) . . ?
C62 C60 C64 112.3(3) . . ?
C62 C60 C57 108.6(3) . . ?
C62 C60 C61 109.0(3) . . ?
C234 C233 C232 121.3(3) . . ?
C234 C233 H233 119.3 . . ?
C232 C233 H233 119.4 . . ?
C84 C79 C78 121.3(3) . . ?
C84 C79 C80 118.8(3) . . ?
C80 C79 C78 119.9(3) . . ?
C164 C166 H16A 109.5 . . ?
C164 C166 H16B 109.5 . . ?
C164 C166 H16C 109.4 . . ?
H16A C166 H16B 109.5 . . ?
H16A C166 H16C 109.5 . . ?
H16B C166 H16C 109.5 . . ?
C52 C255 C45 121.0(3) . . ?
C48 C255 C45 119.6(3) . . ?
C48 C255 C52 119.4(3) . . ?
C152 C157 H157 120.0 . . ?
C156 C157 C152 120.1(3) . . ?
C156 C157 H157 119.9 . . ?
C47 C259 H259 119.5 . . ?
C246 C259 C47 121.0(3) . . ?
C246 C259 H259 119.5 . . ?
C89 C88 C86 120.7(3) . . ?
C93 C88 C86 120.3(3) . . ?
C93 C88 C89 118.9(3) . . ?
C218 C217 C220 119.9(3) . . ?
C216 C217 C220 123.0(3) . . ?
C216 C217 C218 116.8(3) . . ?
C36 C41 H41 119.2 . . ?
C40 C41 C36 121.6(3) . . ?
C40 C41 H41 119.2 . . ?
C207 C208 H208 119.5 . . ?
C209 C208 C207 121.0(3) . . ?
C209 C208 H208 119.5 . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.2(3) . . ?
C91 C90 H90 119.9 . . ?
N10 C34 C36 121.0(3) . . ?
N10 C34 H34 119.5 . . ?
C36 C34 H34 119.5 . . ?
C190 N13 C191 124.4(3) . . ?
C162 C161 H161 119.6 . . ?
C160 C161 C162 120.9(3) . . ?
C160 C161 H161 119.6 . . ?
C241 C242 H242 119.8 . . ?
C243 C242 C241 120.3(3) . . ?
C243 C242 H242 119.9 . . ?
N3 C126 C123 117.6(3) . . ?
N5 C126 N3 125.2(3) . . ?
N5 C126 C123 117.2(3) . . ?
C140 C139 H139 119.7 . . ?
C138 C139 C140 120.5(3) . . ?
C138 C139 H139 119.7 . . ?
C55 C1 H1 119.3 . . ?
C56 C1 C55 121.5(3) . . ?
C56 C1 H1 119.2 . . ?
C54 C49 H49 119.7 . . ?
C48 C49 C54 120.6(3) . . ?
C48 C49 H49 119.7 . . ?
C158 C159 H159 120.2 . . ?
C158 C159 C160 119.7(3) . . ?
C160 C159 H159 120.2 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C255 C48 H48 119.7 . . ?
C49 C48 C255 120.6(3) . . ?
C49 C48 H48 119.7 . . ?
C223 C220 C217 111.6(3) . . ?
C223 C220 C222 107.8(3) . . ?
C223 C220 C221 111.2(4) . . ?
C217 C220 C222 111.2(3) . . ?
C217 C220 C221 106.7(3) . . ?
C221 C220 C222 108.3(4) . . ?
C175 C180 H180 119.2 . . ?
C179 C180 C175 121.6(3) . . ?
C179 C180 H180 119.2 . . ?
N2 C78 C79 123.0(3) . . ?
N2 C78 H78 118.5 . . ?
C79 C78 H78 118.5 . . ?
C171 C170 H170 119.1 . . ?
C171 C170 C169 121.7(3) . . ?
C169 C170 H170 119.2 . . ?
C185 C184 C183 121.9(3) . . ?
C185 C184 C189 119.2(3) . . ?
C189 C184 C183 118.9(3) . . ?
C57 C56 H56 119.2 . . ?
C1 C56 C57 121.6(3) . . ?
C1 C56 H56 119.2 . . ?
C6 C44 H44A 109.5 . . ?
C6 C44 H44B 109.5 . . ?
C6 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C231 C236 H236 119.3 . . ?
C235 C236 C231 121.5(3) . . ?
C235 C236 H236 119.2 . . ?
C88 C89 H89 119.7 . . ?
C90 C89 C88 120.7(3) . . ?
C90 C89 H89 119.7 . . ?
C90 C91 C94 121.6(3) . . ?
C92 C91 C90 118.7(3) . . ?
C92 C91 C94 119.6(3) . . ?
C217 C218 H218 119.1 . . ?
C219 C218 C217 121.8(3) . . ?
C219 C218 H218 119.1 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C140 C141 H141 120.1 . . ?
C140 C141 C142 119.8(3) . . ?
C142 C141 H141 120.1 . . ?
C164 C167 H16D 109.5 . . ?
C164 C167 H16E 109.5 . . ?
C164 C167 H16F 109.5 . . ?
H16D C167 H16E 109.5 . . ?
H16D C167 H16F 109.5 . . ?
H16E C167 H16F 109.5 . . ?
C168 C169 H169 119.3 . . ?
C170 C169 C168 121.4(3) . . ?
C170 C169 H169 119.3 . . ?
C214 C219 H219 119.6 . . ?
C218 C219 C214 120.8(4) . . ?
C218 C219 H219 119.6 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C161 C160 C159 120.7(3) . . ?
C161 C160 H160 119.7 . . ?
C159 C160 H160 119.7 . . ?
C138 C137 C142 119.5(3) . . ?
C138 C137 C136 119.4(3) . . ?
C142 C137 C136 121.0(3) . . ?
C200 C201 H201 117.9 . . ?
C200 C201 C202 124.1(4) . . ?
C202 C201 H201 118.0 . . ?
C217 C216 H216 119.2 . . ?
C215 C216 C217 121.7(4) . . ?
C215 C216 H216 119.2 . . ?
C8 C9 N9 119.2(3) . . ?
C249 C9 N9 122.5(4) . . ?
C249 C9 C8 118.1(3) . . ?
C228 C230 H23A 109.5 . . ?
C228 C230 H23B 109.5 . . ?
C228 C230 H23C 109.5 . . ?
H23A C230 H23B 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C26 C25 C22 118.4(3) . . ?
C32 C25 C26 117.6(4) . . ?
C32 C25 C22 123.9(4) . . ?
C139 C138 C137 120.3(3) . . ?
C139 C138 H138 119.9 . . ?
C137 C138 H138 119.9 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C20 C21 H21 119.2 . . ?
C13 C21 H21 119.2 . . ?
C13 C21 C20 121.7(4) . . ?
C184 C185 H185 119.8 . . ?
C184 C185 C186 120.4(3) . . ?
C186 C185 H185 119.8 . . ?
C96 C95 N12 117.8(3) . . ?
C96 C95 C100 117.9(3) . . ?
C100 C95 N12 124.3(3) . . ?
C201 C200 C197 118.9(4) . . ?
C201 C200 C205 117.9(5) . . ?
C205 C200 C197 123.3(5) . . ?
C88 C93 H93 119.8 . . ?
C92 C93 C88 120.4(3) . . ?
C92 C93 H93 119.8 . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C121 C122 C123 120.4(4) . . ?
C186 C187 C190 121.6(3) . . ?
C188 C187 C186 119.4(3) . . ?
C188 C187 C190 119.0(4) . . ?
C119 N11 C116 120.2(4) . . ?
C214 C215 H215 119.2 . . ?
C216 C215 C214 121.6(4) . . ?
C216 C215 H215 119.2 . . ?
C122 C123 C126 120.4(3) . . ?
C124 C123 C126 121.7(3) . . ?
C124 C123 C122 117.8(3) . . ?
C192 C193 H193 119.1 . . ?
C192 C193 C194 121.9(4) . . ?
C194 C193 H193 119.0 . . ?
C201 C202 C128 118.7(4) . . ?
C203 C202 C201 116.2(5) . . ?
C203 C202 C128 125.1(5) . . ?
C228 C229 H22A 109.5 . . ?
C228 C229 H22B 109.5 . . ?
C228 C229 H22C 109.4 . . ?
H22A C229 H22B 109.5 . . ?
H22A C229 H22C 109.5 . . ?
H22B C229 H22C 109.5 . . ?
C141 C142 H142 119.9 . . ?
C137 C142 C141 120.3(3) . . ?
C137 C142 H142 119.9 . . ?
C75 C76 H76 119.4 . . ?
C75 C76 C77 121.1(3) . . ?
C77 C76 H76 119.5 . . ?
C185 C186 H186 120.0 . . ?
C187 C186 C185 120.1(3) . . ?
C187 C186 H186 120.0 . . ?
C260 C4 C10 124.5(4) . . ?
C5 C4 C260 117.4(4) . . ?
C5 C4 C10 118.0(4) . . ?
C168 C173 H173 118.9 . . ?
C172 C173 C168 122.2(4) . . ?
C172 C173 H173 118.9 . . ?
C72 C77 C76 122.8(3) . . ?
C72 C77 H77 118.6 . . ?
C76 C77 H77 118.6 . . ?
N12 C94 C91 124.3(3) . . ?
N12 C94 H94 117.9 . . ?
C91 C94 H94 117.9 . . ?
C72 C73 H73 119.1 . . ?
C72 C73 C74 121.8(3) . . ?
C74 C73 H73 119.1 . . ?
C82 C81 H81 119.8 . . ?
C80 C81 C82 120.4(3) . . ?
C80 C81 H81 119.8 . . ?
C31 C28 N10 125.0(3) . . ?
C33 C28 N10 117.1(3) . . ?
C33 C28 C31 117.8(3) . . ?
C184 C189 H189 119.9 . . ?
C188 C189 C184 120.3(3) . . ?
C188 C189 H189 119.8 . . ?
C202 C128 C130 108.3(4) . . ?
C202 C128 C127 109.3(3) . . ?
C130 C128 C127 111.4(3) . . ?
C129 C128 C202 112.6(4) . . ?
C129 C128 C130 107.8(4) . . ?
C129 C128 C127 107.5(5) . . ?
C95 C96 H96 119.6 . . ?
C97 C96 C95 120.8(4) . . ?
C97 C96 H96 119.6 . . ?
C220 C222 H22D 109.5 . . ?
C220 C222 H22E 109.5 . . ?
C220 C222 H22F 109.5 . . ?
H22D C222 H22E 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
C130 C131 H131 118.6 . . ?
C130 C131 C132 122.8(4) . . ?
C132 C131 H131 118.6 . . ?
N14 C136 C137 123.6(3) . . ?
N14 C136 H136 118.2 . . ?
C137 C136 H136 118.2 . . ?
C97 C98 C101 123.2(4) . . ?
C97 C98 C99 116.3(4) . . ?
C99 C98 C101 120.4(4) . . ?
C25 C26 H26 119.3 . . ?
C31 C26 C25 121.4(4) . . ?
C31 C26 H26 119.3 . . ?
C223 C224 H224 119.8 . . ?
C225 C224 C223 120.3(4) . . ?
C225 C224 H224 119.8 . . ?
C98 C101 C103 107.1(5) . . ?
C104 C101 C98 108.5(3) . . ?
C104 C101 C102 108.0(5) . . ?
C104 C101 C103 113.4(4) . . ?
C102 C101 C98 112.4(4) . . ?
C102 C101 C103 107.5(4) . . ?
C131 C130 C128 125.0(4) . . ?
C135 C130 C128 118.5(4) . . ?
C135 C130 C131 116.5(4) . . ?
C96 C97 C98 121.8(4) . . ?
C96 C97 H97 119.1 . . ?
C98 C97 H97 119.1 . . ?
C122 C121 H121 119.1 . . ?
C122 C121 C120 121.7(4) . . ?
C120 C121 H121 119.1 . . ?
C28 C31 H31 119.7 . . ?
C26 C31 C28 120.7(4) . . ?
C26 C31 H31 119.7 . . ?
C200 C197 C194 107.6(4) . . ?
C200 C197 C198 108.3(4) . . ?
C200 C197 C199 113.0(4) . . ?
C194 C197 C198 112.6(4) . . ?
C194 C197 C199 108.2(4) . . ?
C198 C197 C199 107.2(5) . . ?
C9 C8 H8 119.9 . . ?
C5 C8 C9 120.2(4) . . ?
C5 C8 H8 119.9 . . ?
C75 C74 H74 119.0 . . ?
C73 C74 C75 121.9(3) . . ?
C73 C74 H74 119.0 . . ?
C227 C226 H226 119.8 . . ?
C225 C226 C227 120.4(4) . . ?
C225 C226 H226 119.8 . . ?
N13 C190 C187 119.0(4) . . ?
N13 C190 H190 120.5 . . ?
C187 C190 H190 120.5 . . ?
C202 C203 H203 119.8 . . ?
C204 C203 C202 120.2(5) . . ?
C204 C203 H203 119.9 . . ?
C132 C133 N14 117.5(4) . . ?
C132 C133 C134 117.2(4) . . ?
C134 C133 N14 125.2(4) . . ?
C203 C204 H204 118.7 . . ?
C205 C204 C203 122.6(4) . . ?
C205 C204 H204 118.7 . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.2(3) . . ?
C81 C80 H80 119.9 . . ?
C20 C22 C25 105.9(3) . . ?
C20 C22 C23 110.1(4) . . ?
C20 C22 C24 111.9(4) . . ?
C23 C22 C25 112.2(3) . . ?
C23 C22 C24 107.4(4) . . ?
C24 C22 C25 109.5(4) . . ?
C193 C192 H192 119.8 . . ?
C193 C192 C191 120.5(4) . . ?
C191 C192 H192 119.7 . . ?
C4 C260 H260 119.2 . . ?
C4 C260 C249 121.6(4) . . ?
C249 C260 H260 119.2 . . ?
C131 C132 C133 120.8(4) . . ?
C131 C132 H132 119.6 . . ?
C133 C132 H132 119.6 . . ?
C9 C249 C260 120.0(4) . . ?
C9 C249 H249 120.0 . . ?
C260 C249 H249 120.0 . . ?
C193 C194 C197 124.7(4) . . ?
C193 C194 C195 117.0(4) . . ?
C195 C194 C197 118.2(4) . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.4 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C98 C99 H99 118.9 . . ?
C100 C99 C98 122.2(4) . . ?
C100 C99 H99 118.9 . . ?
C121 C120 C119 120.0(4) . . ?
C121 C120 C125 118.1(4) . . ?
C125 C120 C119 121.9(4) . . ?
C91 C92 H92 119.4 . . ?
C93 C92 C91 121.1(3) . . ?
C93 C92 H92 119.4 . . ?
C128 C127 H12A 109.5 . . ?
C128 C127 H12B 109.5 . . ?
C128 C127 H12C 109.4 . . ?
H12A C127 H12B 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C200 C205 H205 120.5 . . ?
C204 C205 C200 119.0(5) . . ?
C204 C205 H205 120.5 . . ?
C4 C10 C13 110.5(4) . . ?
C4 C10 C12 111.0(5) . . ?
C13 C10 C12 108.2(4) . . ?
C11 C10 C4 107.9(4) . . ?
C11 C10 C13 109.8(5) . . ?
C11 C10 C12 109.4(5) . . ?
C192 C191 N13 126.7(4) . . ?
C192 C191 C196 118.1(4) . . ?
C196 C191 N13 115.1(4) . . ?
C21 C20 C22 118.7(4) . . ?
C19 C20 C21 118.0(5) . . ?
C19 C20 C22 123.4(5) . . ?
C187 C188 C189 120.7(4) . . ?
C187 C188 H188 119.7 . . ?
C189 C188 H188 119.7 . . ?
C95 C100 H100 119.7 . . ?
C99 C100 C95 120.5(4) . . ?
C99 C100 H100 119.7 . . ?
C28 C33 H33 119.7 . . ?
C28 C33 C32 120.7(4) . . ?
C32 C33 H33 119.6 . . ?
C171 C172 H172 119.4 . . ?
C173 C172 C171 121.3(4) . . ?
C173 C172 H172 119.3 . . ?
C197 C198 H19A 109.5 . . ?
C197 C198 H19B 109.5 . . ?
C197 C198 H19C 109.5 . . ?
H19A C198 H19B 109.5 . . ?
H19A C198 H19C 109.5 . . ?
H19B C198 H19C 109.5 . . ?
N11 C119 C120 122.6(4) . . ?
N11 C119 H119 118.7 . . ?
C120 C119 H119 118.7 . . ?
C220 C221 H22G 109.5 . . ?
C220 C221 H22H 109.5 . . ?
C220 C221 H22I 109.4 . . ?
H22G C221 H22H 109.5 . . ?
H22G C221 H22I 109.5 . . ?
H22H C221 H22I 109.5 . . ?
C224 C225 C226 121.3(4) . . ?
C224 C225 H225 119.3 . . ?
C226 C225 H225 119.3 . . ?
C25 C32 C33 121.7(4) . . ?
C25 C32 H32 119.1 . . ?
C33 C32 H32 119.2 . . ?
C123 C124 H124 119.8 . . ?
C125 C124 C123 120.4(4) . . ?
C125 C124 H124 119.8 . . ?
C109 C104 C101 119.3(4) . . ?
C109 C104 C105 116.5(6) . . ?
C105 C104 C101 124.1(6) . . ?
C4 C5 H5 118.7 . . ?
C8 C5 C4 122.6(4) . . ?
C8 C5 H5 118.7 . . ?
C22 C23 H23D 109.5 . . ?
C22 C23 H23E 109.4 . . ?
C22 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C120 C125 H125 119.3 . . ?
C124 C125 C120 121.3(4) . . ?
C124 C125 H125 119.3 . . ?
C104 C109 H109 117.9 . . ?
C108 C109 C104 124.3(5) . . ?
C108 C109 H109 117.9 . . ?
C101 C102 H10A 109.4 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C130 C135 H135 119.1 . . ?
C130 C135 C134 121.9(4) . . ?
C134 C135 H135 119.0 . . ?
C21 C13 C10 117.5(4) . . ?
C21 C13 C14 117.9(6) . . ?
C14 C13 C10 124.6(5) . . ?
C101 C103 H10D 109.4 . . ?
C101 C103 H10E 109.6 . . ?
C101 C103 H10F 109.4 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C133 C134 H134 119.6 . . ?
C135 C134 C133 120.8(4) . . ?
C135 C134 H134 119.6 . . ?
C128 C129 H12D 109.4 . . ?
C128 C129 H12E 109.6 . . ?
C128 C129 H12F 109.5 . . ?
H12D C129 H12E 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
C108 C110 C113 108.5(6) . . ?
C111 C110 C113 113.1(5) . . ?
C111 C110 C108 105.7(4) . . ?
C111 C110 C112 110.8(7) . . ?
C112 C110 C113 107.1(4) . . ?
C112 C110 C108 111.6(5) . . ?
C114 C113 C110 121.9(6) . . ?
C114 C113 C118 117.8(5) . . ?
C118 C113 C110 120.1(5) . . ?
C115 C116 N11 122.0(5) . . ?
C115 C116 C117 119.5(5) . . ?
C117 C116 N11 118.2(5) . . ?
C197 C199 H19D 109.4 . . ?
C197 C199 H19E 109.5 . . ?
C197 C199 H19F 109.5 . . ?
H19D C199 H19E 109.5 . . ?
H19D C199 H19F 109.5 . . ?
H19E C199 H19F 109.5 . . ?
C109 C108 C110 120.9(5) . . ?
C109 C108 C107 116.4(7) . . ?
C107 C108 C110 122.5(6) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.8(6) . . ?
C18 C19 H19 119.1 . . ?
C194 C195 H195 119.2 . . ?
C196 C195 C194 121.5(4) . . ?
C196 C195 H195 119.3 . . ?
C110 C111 H11A 109.4 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.4 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C18 121.0(5) . . ?
C18 C14 H14 119.5 . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 120.9(7) . . ?
C106 C105 H105 119.5 . . ?
C10 C12 H12G 109.4 . . ?
C10 C12 H12H 109.5 . . ?
C10 C12 H12I 109.5 . . ?
H12G C12 H12H 109.5 . . ?
H12G C12 H12I 109.5 . . ?
H12H C12 H12I 109.5 . . ?
C116 C115 H115 120.2 . . ?
C116 C115 C114 119.7(6) . . ?
C114 C115 H115 120.1 . . ?
C191 C196 H196 119.5 . . ?
C195 C196 C191 120.9(4) . . ?
C195 C196 H196 119.5 . . ?
C10 C11 H11D 109.4 . . ?
C10 C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C116 C117 H117 120.0 . . ?
C118 C117 C116 120.1(6) . . ?
C118 C117 H117 120.0 . . ?
C108 C107 H107 120.1 . . ?
C106 C107 C108 119.9(7) . . ?
C106 C107 H107 120.0 . . ?
C19 C18 C14 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C14 C18 H18 120.3 . . ?
C113 C114 C115 121.3(6) . . ?
C113 C114 H114 119.3 . . ?
C115 C114 H114 119.3 . . ?
C110 C112 H11G 109.3 . . ?
C110 C112 H11H 109.4 . . ?
C110 C112 H11I 109.6 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C105 C106 C107 122.0(6) . . ?
C105 C106 H106 119.1 . . ?
C107 C106 H106 119.0 . . ?
C10' C15' H15' 120.0 . . ?
C10' C15' C14' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C11' C10' C15' 120.0 . . ?
O3' C10' C15' 114.3(12) . . ?
O3' C10' C11' 125.6(12) . . ?
C10' C11' H11' 120.0 . . ?
C12' C11' C10' 120.0 . . ?
C12' C11' H11' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C12' C13' C14' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C15' C14' O4' 115.0(13) . . ?
C13' C14' C15' 120.0 . . ?
C13' C14' O4' 124.9(13) . . ?
H16G C16' H16H 105.8 . . ?
H16G C16' H16I 105.6 . . ?
H16H C16' H16I 105.6 . . ?
O4' C16' H16G 112.7 . . ?
O4' C16' H16H 113.3 . . ?
O4' C16' H16I 113.1 . . ?
C10' O3' C9' 127.8(19) . . ?
O3' C9' H9'A 110.9 . . ?
O3' C9' H9'B 111.5 . . ?
O3' C9' H9'C 111.5 . . ?
H9'A C9' H9'B 107.7 . . ?
H9'A C9' H9'C 107.5 . . ?
H9'B C9' H9'C 107.6 . . ?
C14' O4' C16' 143.9(17) . . ?
C113 C118 H118 119.2 . . ?
C117 C118 C113 121.4(6) . . ?
C117 C118 H118 119.3 . . ?
H8'A C8' H8'B 104.0 . . ?
H8'A C8' H8'C 104.4 . . ?
H8'B C8' H8'C 104.1 . . ?
O2' C8' H8'A 113.8 . . ?
O2' C8' H8'B 114.5 . . ?
O2' C8' H8'C 114.7 . . ?
C6' C7' H7' 119.5 . . ?
C6' C7' C2' 120.0 . . ?
C2' C7' H7' 120.5 . . ?
C7' C6' C5' 120.0 . . ?
C7' C6' O2' 155(2) . . ?
C5' C6' O2' 85(2) . . ?
C6' C5' H5' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C5' C4' H4' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C3' C4' H4' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C7' C2' O1' 94.7(15) . . ?
C3' C2' C7' 120.0 . . ?
C3' C2' O1' 142.9(15) . . ?
C2' O1' C1' 130.8(12) . . ?
C2'A O1'A C3'A 112.1(15) . . ?
C9'A C2 H2 127.8 . . ?
O3'A C2 H2 127.7 . . ?
O3'A C2 C9'A 104.6(11) . . ?
H3A C3 H3B 108.6 . . ?
O3'A C3 H3A 110.3 . . ?
O3'A C3 H3B 110.3 . . ?
O3'A C3 C7 107.0(8) . . ?
C7 C3 H3A 110.5 . . ?
C7 C3 H3B 110.3 . . ?
O2'A C7'A H7'A 124.0 . . ?
C8'A C7'A H7'A 124.2 . . ?
C8'A C7'A O2'A 111.8(10) . . ?
H5'A C5'A H5'B 109.5 . . ?
H5'A C5'A H5'C 109.5 . . ?
H5'B C5'A H5'C 109.5 . . ?
C6'A C5'A H5'A 109.3 . . ?
C6'A C5'A H5'B 109.5 . . ?
C6'A C5'A H5'C 109.6 . . ?
C2 C9'A H9'D 109.7 . . ?
C2 C9'A H9'E 109.5 . . ?
C2 C9'A H9'F 109.3 . . ?
H9'D C9'A H9'E 109.5 . . ?
H9'D C9'A H9'F 109.5 . . ?
H9'E C9'A H9'F 109.5 . . ?
H1'D C1'A H1'E 109.4 . . ?
H1'D C1'A H1'F 109.4 . . ?
H1'E C1'A H1'F 109.4 . . ?
C2'A C1'A H1'D 109.7 . . ?
C2'A C1'A H1'E 109.3 . . ?
C2'A C1'A H1'F 109.5 . . ?
C5'A C6'A H6'A 137.2 . . ?
O2'A C6'A C5'A 85.4(9) . . ?
O2'A C6'A H6'A 137.4 . . ?
C6'A O2'A C7'A 86.4(9) . . ?
C7'A C8'A H8'D 109.4 . . ?
C7'A C8'A H8'E 110.0 . . ?
C7'A C8'A H8'F 109.4 . . ?
H8'D C8'A H8'E 109.4 . . ?
H8'D C8'A H8'F 109.3 . . ?
H8'E C8'A H8'F 109.3 . . ?
O1'A C3'A H3'A 108.5 . . ?
O1'A C3'A H3'B 108.7 . . ?
H3'A C3'A H3'B 107.5 . . ?
C4'A C3'A O1'A 114.9(14) . . ?
C4'A C3'A H3'A 108.4 . . ?
C4'A C3'A H3'B 108.5 . . ?
O1'A C2'A H2'A 113.4 . . ?
O1'A C2'A H2'B 113.3 . . ?
C1'A C2'A O1'A 91.0(16) . . ?
C1'A C2'A H2'A 113.6 . . ?
C1'A C2'A H2'B 113.5 . . ?
H2'A C2'A H2'B 110.8 . . ?
C3'A C4'A H4'A 109.6 . . ?
C3'A C4'A H4'B 109.3 . . ?
C3'A C4'A H4'C 109.5 . . ?
H4'A C4'A H4'B 109.5 . . ?
H4'A C4'A H4'C 109.5 . . ?
H4'B C4'A H4'C 109.5 . . ?
C2 O3'A C3 103.0(9) . . ?
C3 C7 H7A 109.4 . . ?
C3 C7 H7B 109.7 . . ?
C3 C7 H7C 109.7 . . ?
H7A C7 H7B 109.3 . . ?
H7A C7 H7C 109.4 . . ?
H7B C7 H7C 109.3 . . ?
O1' C1' H1'A 109.9 . . ?
O1' C1' H1'B 109.5 . . ?
O1' C1' H1'C 109.9 . . ?
H1'A C1' H1'B 109.2 . . ?
H1'A C1' H1'C 109.2 . . ?
H1'B C1' H1'C 109.1 . . ?
C6' O2' C8' 127.8(13) . . ?

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
N20 C144 C145 C149 178.7(3) . . . . ?
N20 C144 C145 C146 0.5(5) . . . . ?
N20 C206 C207 C212 -3.5(5) . . . . ?
N20 C206 C207 C208 176.3(3) . . . . ?
N6 C85 C82 C83 12.9(5) . . . . ?
N6 C85 C82 C81 -167.3(4) . . . . ?
N19 C152 C153 C154 174.5(3) . . . . ?
N19 C152 C157 C156 -175.6(3) . . . . ?
N17 C244 C241 C240 -0.1(5) . . . . ?
N17 C244 C241 C242 179.2(3) . . . . ?
N23 C234 C235 C236 179.2(3) . . . . ?
N23 C234 C233 C232 179.0(3) . . . . ?
N2 C75 C76 C77 177.2(4) . . . . ?
N2 C75 C74 C73 -178.5(4) . . . . ?
N21 C206 C207 C212 177.0(3) . . . . ?
N21 C206 C207 C208 -3.2(5) . . . . ?
N21 C143 C140 C139 -172.5(3) . . . . ?
N21 C143 C140 C141 8.7(6) . . . . ?
N22 C144 C145 C149 -3.1(5) . . . . ?
N22 C144 C145 C146 178.7(3) . . . . ?
N22 C143 C140 C139 8.3(5) . . . . ?
N22 C143 C140 C141 -170.5(4) . . . . ?
N4 C45 C255 C52 4.7(5) . . . . ?
N4 C45 C255 C48 -177.1(3) . . . . ?
N8 C86 C88 C89 -0.5(6) . . . . ?
N8 C86 C88 C93 177.7(4) . . . . ?
N15 C244 C241 C240 -177.3(3) . . . . ?
N15 C244 C241 C242 2.0(5) . . . . ?
N15 C183 C184 C185 3.8(6) . . . . ?
N15 C183 C184 C189 -176.9(4) . . . . ?
N16 C183 C184 C185 -177.0(4) . . . . ?
N16 C183 C184 C189 2.3(6) . . . . ?
N18 C171 C170 C169 175.9(3) . . . . ?
N18 C171 C172 C173 -174.7(4) . . . . ?
N3 C45 C255 C52 -174.4(3) . . . . ?
N3 C45 C255 C48 3.8(5) . . . . ?
N3 C126 C123 C122 -175.4(4) . . . . ?
N3 C126 C123 C124 7.1(7) . . . . ?
N7 C85 C82 C83 -165.1(3) . . . . ?
N7 C85 C82 C81 14.6(5) . . . . ?
N7 C86 C88 C89 179.2(4) . . . . ?
N7 C86 C88 C93 -2.7(6) . . . . ?
N1 C55 C59 C58 -177.2(3) . . . . ?
N1 C55 C1 C56 178.3(4) . . . . ?
N5 C126 C123 C122 4.7(6) . . . . ?
N5 C126 C123 C124 -172.9(4) . . . . ?
N24 C214 C219 C218 176.2(3) . . . . ?
N24 C214 C215 C216 -177.4(4) . . . . ?
C68 C67 C66 C65 -0.2(5) . . . . ?
N9 C9 C8 C5 -177.0(4) . . . . ?
N9 C9 C249 C260 175.9(4) . . . . ?
C257 C64 C65 C66 -0.5(4) . . . . ?
C257 C64 C60 C57 -44.2(4) . . . . ?
C257 C64 C60 C61 76.7(3) . . . . ?
C257 C64 C60 C62 -163.3(3) . . . . ?
C257 C68 C69 C72 48.8(3) . . . . ?
C257 C68 C69 C70 169.6(3) . . . . ?
C257 C68 C69 C71 -72.2(3) . . . . ?
C257 C68 C67 C66 -1.0(4) . . . . ?
C144 N20 C206 N21 -0.3(5) . . . . ?
C144 N20 C206 C207 -179.8(3) . . . . ?
C144 N22 C143 N21 -0.8(5) . . . . ?
C144 N22 C143 C140 178.3(3) . . . . ?
C144 C145 C149 C150 -176.9(3) . . . . ?
C144 C145 C146 C147 178.0(3) . . . . ?
C206 N20 C144 N22 1.4(5) . . . . ?
C206 N20 C144 C145 179.5(3) . . . . ?
C206 N21 C143 N22 1.8(5) . . . . ?
C206 N21 C143 C140 -177.3(3) . . . . ?
C206 C207 C212 C211 -180.0(3) . . . . ?
C206 C207 C208 C209 -179.9(3) . . . . ?
C72 C73 C74 C75 3.8(9) . . . . ?
C152 N19 C151 C148 177.4(3) . . . . ?
C152 C153 C154 C155 1.4(5) . . . . ?
C155 C156 C157 C152 1.1(5) . . . . ?
C250 C246 C259 C47 0.8(6) . . . . ?
C168 C164 C162 C163 51.4(4) . . . . ?
C168 C164 C162 C161 -133.8(3) . . . . ?
C168 C173 C172 C171 -1.3(8) . . . . ?
C164 C168 C169 C170 -173.6(3) . . . . ?
C164 C168 C173 C172 175.0(4) . . . . ?
C164 C162 C161 C160 -175.0(3) . . . . ?
C69 C68 C257 C64 -178.8(3) . . . . ?
C69 C68 C67 C66 179.3(3) . . . . ?
C69 C72 C77 C76 -177.3(4) . . . . ?
C69 C72 C73 C74 175.8(5) . . . . ?
C67 C68 C257 C64 1.4(4) . . . . ?
C67 C68 C69 C72 -131.5(3) . . . . ?
C67 C68 C69 C70 -10.6(4) . . . . ?
C67 C68 C69 C71 107.6(3) . . . . ?
C67 C66 C65 C64 1.0(5) . . . . ?
C238 C239 C240 C241 1.0(5) . . . . ?
C238 C243 C242 C241 1.1(6) . . . . ?
C165 C47 C16 N9 0.0(6) . . . . ?
C165 C47 C259 C246 1.3(6) . . . . ?
C83 C82 C81 C80 0.5(7) . . . . ?
C83 C84 C79 C78 -179.0(4) . . . . ?
C83 C84 C79 C80 1.7(6) . . . . ?
C145 C149 C150 C148 -1.6(5) . . . . ?
C244 N17 C182 N16 1.4(5) . . . . ?
C244 N17 C182 C178 -179.9(3) . . . . ?
C244 N15 C183 N16 -0.1(6) . . . . ?
C244 N15 C183 C184 178.9(3) . . . . ?
C244 C241 C240 C239 177.1(3) . . . . ?
C244 C241 C242 C243 -178.1(3) . . . . ?
C163 C158 C6 C155 -50.2(3) . . . . ?
C163 C158 C6 C63 71.2(3) . . . . ?
C163 C158 C6 C44 -170.2(3) . . . . ?
C163 C158 C159 C160 -0.1(5) . . . . ?
C163 C162 C161 C160 0.0(5) . . . . ?
C248 N6 C85 N7 1.2(5) . . . . ?
C248 N6 C85 C82 -176.6(3) . . . . ?
C248 N8 C86 N7 1.4(5) . . . . ?
C248 N8 C86 C88 -178.9(3) . . . . ?
C248 C250 C15 C165 -177.1(3) . . . . ?
C248 C250 C246 C259 176.3(3) . . . . ?
C75 N2 C78 C79 173.7(4) . . . . ?
C75 C76 C77 C72 -0.2(8) . . . . ?
C210 C209 C208 C207 -0.1(6) . . . . ?
C148 C147 C146 C145 -0.7(6) . . . . ?
C153 C152 C157 C156 2.8(5) . . . . ?
C237 N23 C234 C235 -135.5(3) . . . . ?
C237 N23 C234 C233 46.9(4) . . . . ?
C237 C238 C239 C240 -176.2(3) . . . . ?
C237 C238 C243 C242 175.2(3) . . . . ?
N10 C28 C31 C26 179.4(4) . . . . ?
N10 C28 C33 C32 -179.9(4) . . . . ?
C158 C163 C162 C164 174.8(3) . . . . ?
C158 C163 C162 C161 -0.4(4) . . . . ?
C158 C159 C160 C161 -0.3(6) . . . . ?
C6 C155 C154 C153 -176.7(3) . . . . ?
C6 C155 C156 C157 175.5(3) . . . . ?
C6 C158 C159 C160 177.7(3) . . . . ?
C151 N19 C152 C153 -141.6(3) . . . . ?
C151 N19 C152 C157 36.9(5) . . . . ?
C151 C148 C150 C149 178.1(3) . . . . ?
C151 C148 C147 C146 -176.8(3) . . . . ?
C178 C177 C176 C175 0.2(5) . . . . ?
C178 C179 C180 C175 -0.6(6) . . . . ?
C85 N6 C248 N8 -1.9(5) . . . . ?
C85 N6 C248 C250 176.7(3) . . . . ?
C85 N7 C86 N8 -2.0(6) . . . . ?
C85 N7 C86 C88 178.4(3) . . . . ?
C85 C82 C81 C80 -179.2(5) . . . . ?
C207 C212 C211 C210 -0.1(5) . . . . ?
C47 C165 C15 C250 0.7(5) . . . . ?
C212 C207 C208 C209 -0.1(6) . . . . ?
C239 C238 C237 N23 18.9(5) . . . . ?
C239 C238 C243 C242 -2.4(5) . . . . ?
C240 C241 C242 C243 1.3(5) . . . . ?
C154 C155 C6 C158 125.5(3) . . . . ?
C154 C155 C6 C63 7.2(4) . . . . ?
C154 C155 C6 C44 -111.4(4) . . . . ?
C154 C155 C156 C157 -3.7(5) . . . . ?
C156 C155 C6 C158 -53.7(4) . . . . ?
C156 C155 C6 C63 -171.9(3) . . . . ?
C156 C155 C6 C44 69.4(4) . . . . ?
C156 C155 C154 C153 2.5(5) . . . . ?
C82 C83 C84 C79 2.3(6) . . . . ?
C82 C81 C80 C79 3.5(9) . . . . ?
C15 C250 C248 N6 2.8(5) . . . . ?
C15 C250 C248 N8 -178.5(3) . . . . ?
C15 C250 C246 C259 -2.1(6) . . . . ?
C15 C165 C47 C16 176.6(3) . . . . ?
C15 C165 C47 C259 -2.0(5) . . . . ?
N12 C95 C96 C97 173.9(5) . . . . ?
N12 C95 C100 C99 -175.0(5) . . . . ?
C234 N23 C237 C238 -178.4(3) . . . . ?
C234 C235 C236 C231 2.4(5) . . . . ?
C45 N4 C42 N5 0.3(5) . . . . ?
C45 N4 C42 C39 178.6(3) . . . . ?
C45 N3 C126 N5 -0.2(6) . . . . ?
C45 N3 C126 C123 179.9(3) . . . . ?
C45 C255 C48 C49 -178.8(3) . . . . ?
C54 C49 C48 C255 1.0(6) . . . . ?
C182 N17 C244 N15 -2.3(5) . . . . ?
C182 N17 C244 C241 -179.4(3) . . . . ?
C182 N16 C183 N15 -0.7(6) . . . . ?
C182 N16 C183 C184 -179.8(3) . . . . ?
C182 C178 C177 C176 -180.0(3) . . . . ?
C182 C178 C179 C180 -179.9(4) . . . . ?
C162 C163 C158 C6 -177.5(3) . . . . ?
C162 C163 C158 C159 0.4(4) . . . . ?
C162 C161 C160 C159 0.4(6) . . . . ?
C84 C83 C82 C85 176.3(3) . . . . ?
C84 C83 C82 C81 -3.4(6) . . . . ?
C84 C79 C78 N2 13.8(7) . . . . ?
C84 C79 C80 C81 -4.5(8) . . . . ?
C211 C210 C213 N24 -171.6(3) . . . . ?
C211 C210 C209 C208 0.3(6) . . . . ?
C143 N21 C206 N20 -1.2(5) . . . . ?
C143 N21 C206 C207 178.3(3) . . . . ?
C143 N22 C144 N20 -0.9(5) . . . . ?
C143 N22 C144 C145 -179.0(3) . . . . ?
C143 C140 C139 C138 -179.3(4) . . . . ?
C143 C140 C141 C142 176.8(4) . . . . ?
C231 C228 C227 C251 17.5(5) . . . . ?
C231 C228 C227 C226 -163.4(4) . . . . ?
C231 C232 C233 C234 1.1(5) . . . . ?
C214 N24 C213 C210 -179.8(3) . . . . ?
C149 C145 C146 C147 -0.2(5) . . . . ?
C150 C148 C151 N19 172.5(3) . . . . ?
C150 C148 C147 C146 0.4(5) . . . . ?
C213 N24 C214 C219 39.0(5) . . . . ?
C213 N24 C214 C215 -145.4(4) . . . . ?
C213 C210 C211 C212 177.7(3) . . . . ?
C213 C210 C209 C208 -177.6(3) . . . . ?
N14 C133 C132 C131 178.7(5) . . . . ?
N14 C133 C134 C135 -178.4(7) . . . . ?
C183 N15 C244 N17 1.7(5) . . . . ?
C183 N15 C244 C241 178.7(3) . . . . ?
C183 N16 C182 N17 0.0(5) . . . . ?
C183 N16 C182 C178 -178.7(3) . . . . ?
C183 C184 C185 C186 179.0(4) . . . . ?
C183 C184 C189 C188 -179.8(5) . . . . ?
C39 C40 C41 C36 1.3(5) . . . . ?
C39 C38 C37 C36 0.4(6) . . . . ?
C42 N4 C45 N3 -0.3(5) . . . . ?
C42 N4 C45 C255 -179.3(3) . . . . ?
C42 N5 C126 N3 0.2(6) . . . . ?
C42 N5 C126 C123 -179.9(3) . . . . ?
C42 C39 C40 C41 -177.5(3) . . . . ?
C42 C39 C38 C37 176.6(3) . . . . ?
C171 N18 C174 C175 -171.8(3) . . . . ?
C171 C170 C169 C168 -1.3(6) . . . . ?
C65 C64 C257 C68 -0.7(4) . . . . ?
C65 C64 C60 C57 135.8(3) . . . . ?
C65 C64 C60 C61 -103.2(4) . . . . ?
C65 C64 C60 C62 16.7(5) . . . . ?
C55 N1 C53 C54 178.1(3) . . . . ?
C55 C59 C58 C57 0.2(5) . . . . ?
C55 C1 C56 C57 -1.8(6) . . . . ?
C246 C250 C248 N6 -175.7(3) . . . . ?
C246 C250 C248 N8 3.1(5) . . . . ?
C246 C250 C15 C165 1.4(5) . . . . ?
C228 C231 C232 C233 173.0(3) . . . . ?
C228 C231 C236 C235 -174.8(3) . . . . ?
C228 C227 C226 C225 -179.1(4) . . . . ?
C177 C178 C182 N17 -174.4(3) . . . . ?
C177 C178 C182 N16 4.4(5) . . . . ?
C177 C178 C179 C180 -0.2(6) . . . . ?
C223 C251 C227 C228 -179.5(3) . . . . ?
C223 C251 C227 C226 1.4(6) . . . . ?
C223 C224 C225 C226 0.3(8) . . . . ?
C40 C39 C42 N4 2.9(5) . . . . ?
C40 C39 C42 N5 -178.7(3) . . . . ?
C40 C39 C38 C37 -1.2(6) . . . . ?
C174 N18 C171 C170 37.7(5) . . . . ?
C174 N18 C171 C172 -144.1(4) . . . . ?
C174 C175 C176 C177 177.5(3) . . . . ?
C174 C175 C180 C179 -177.4(4) . . . . ?
C52 C255 C48 C49 -0.6(6) . . . . ?
C51 C54 C53 N1 -172.7(3) . . . . ?
C51 C54 C49 C48 -0.7(6) . . . . ?
C51 C52 C255 C45 178.1(3) . . . . ?
C51 C52 C255 C48 -0.1(5) . . . . ?
C243 C238 C237 N23 -158.7(3) . . . . ?
C243 C238 C239 C240 1.4(5) . . . . ?
C38 C39 C42 N4 -174.9(3) . . . . ?
C38 C39 C42 N5 3.5(5) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C232 C231 C228 C227 -99.3(4) . . . . ?
C232 C231 C228 C230 21.2(4) . . . . ?
C232 C231 C228 C229 140.4(3) . . . . ?
C232 C231 C236 C235 0.1(5) . . . . ?
C147 C148 C151 N19 -10.3(5) . . . . ?
C147 C148 C150 C149 0.7(5) . . . . ?
C86 N8 C248 N6 0.7(5) . . . . ?
C86 N8 C248 C250 -178.0(3) . . . . ?
C86 N7 C85 N6 0.6(5) . . . . ?
C86 N7 C85 C82 178.4(3) . . . . ?
C86 C88 C89 C90 177.0(4) . . . . ?
C86 C88 C93 C92 -176.3(4) . . . . ?
C53 N1 C55 C59 -9.7(6) . . . . ?
C53 N1 C55 C1 172.7(4) . . . . ?
C53 C54 C51 C52 -179.9(3) . . . . ?
C53 C54 C49 C48 179.1(3) . . . . ?
C251 C223 C220 C217 -33.4(5) . . . . ?
C251 C223 C220 C222 88.9(4) . . . . ?
C251 C223 C220 C221 -152.5(4) . . . . ?
C251 C223 C224 C225 1.0(7) . . . . ?
C251 C227 C226 C225 0.1(7) . . . . ?
C235 C234 C233 C232 1.4(5) . . . . ?
C209 C210 C211 C212 -0.2(5) . . . . ?
C209 C210 C213 N24 6.2(5) . . . . ?
C227 C226 C225 C224 -0.9(8) . . . . ?
C179 C178 C182 N17 5.3(5) . . . . ?
C179 C178 C182 N16 -175.9(3) . . . . ?
C179 C178 C177 C176 0.4(5) . . . . ?
C59 C55 C1 C56 0.5(6) . . . . ?
C146 C145 C149 C150 1.3(5) . . . . ?
C58 C57 C60 C64 112.9(4) . . . . ?
C58 C57 C60 C61 -4.9(5) . . . . ?
C58 C57 C60 C62 -125.6(4) . . . . ?
C58 C57 C56 C1 2.2(6) . . . . ?
C16 N9 C9 C8 -139.8(4) . . . . ?
C16 N9 C9 C249 46.0(6) . . . . ?
C16 C47 C259 C246 -177.4(4) . . . . ?
C140 C139 C138 C137 1.5(7) . . . . ?
C140 C141 C142 C137 3.6(7) . . . . ?
C176 C175 C174 N18 0.5(5) . . . . ?
C176 C175 C180 C179 1.0(6) . . . . ?
C60 C64 C257 C68 179.3(3) . . . . ?
C60 C64 C65 C66 179.4(3) . . . . ?
C60 C57 C58 C59 -177.0(3) . . . . ?
C60 C57 C56 C1 178.1(4) . . . . ?
C233 C234 C235 C236 -3.1(5) . . . . ?
C166 C164 C162 C163 -71.7(3) . . . . ?
C166 C164 C162 C161 103.2(3) . . . . ?
C255 C52 C51 C54 0.4(5) . . . . ?
C157 C152 C153 C154 -4.0(5) . . . . ?
C259 C47 C16 N9 178.7(4) . . . . ?
C88 C93 C92 C91 -0.3(8) . . . . ?
C217 C218 C219 C214 0.3(5) . . . . ?
C217 C216 C215 C214 1.6(6) . . . . ?
C41 C36 C34 N10 -175.1(4) . . . . ?
C41 C36 C37 C38 1.2(6) . . . . ?
C208 C207 C212 C211 0.3(5) . . . . ?
C90 C91 C94 N12 -8.2(8) . . . . ?
C90 C91 C92 C93 -2.0(8) . . . . ?
C34 N10 C28 C31 24.9(7) . . . . ?
C34 N10 C28 C33 -158.3(4) . . . . ?
C34 C36 C41 C40 178.3(3) . . . . ?
C34 C36 C37 C38 -179.2(4) . . . . ?
N13 C191 C196 C195 175.5(7) . . . . ?
C242 C241 C240 C239 -2.3(5) . . . . ?
C126 N3 C45 N4 0.3(5) . . . . ?
C126 N3 C45 C255 179.3(3) . . . . ?
C126 N5 C42 N4 -0.2(5) . . . . ?
C126 N5 C42 C39 -178.5(3) . . . . ?
C126 C123 C124 C125 -178.1(5) . . . . ?
C139 C140 C141 C142 -2.0(7) . . . . ?
C1 C55 C59 C58 0.3(5) . . . . ?
C49 C54 C51 C52 -0.1(5) . . . . ?
C49 C54 C53 N1 7.5(5) . . . . ?
C159 C158 C6 C155 131.9(3) . . . . ?
C159 C158 C6 C63 -106.6(3) . . . . ?
C159 C158 C6 C44 12.0(4) . . . . ?
C37 C36 C41 C40 -2.1(5) . . . . ?
C37 C36 C34 N10 5.3(6) . . . . ?
C220 C223 C251 C227 -177.8(4) . . . . ?
C220 C223 C224 C225 176.9(5) . . . . ?
C220 C217 C218 C219 -174.7(3) . . . . ?
C220 C217 C216 C215 173.6(4) . . . . ?
C180 C175 C174 N18 178.9(4) . . . . ?
C180 C175 C176 C177 -0.8(5) . . . . ?
C78 N2 C75 C76 170.9(4) . . . . ?
C78 N2 C75 C74 -15.1(6) . . . . ?
C78 C79 C80 C81 176.1(5) . . . . ?
C170 C171 C172 C173 3.7(7) . . . . ?
C184 C185 C186 C187 0.8(8) . . . . ?
C184 C189 C188 C187 0.6(8) . . . . ?
C56 C57 C58 C59 -1.4(5) . . . . ?
C56 C57 C60 C64 -62.6(4) . . . . ?
C56 C57 C60 C61 179.5(3) . . . . ?
C56 C57 C60 C62 58.9(4) . . . . ?
C236 C231 C228 C227 75.3(4) . . . . ?
C236 C231 C228 C230 -164.3(3) . . . . ?
C236 C231 C228 C229 -45.0(4) . . . . ?
C236 C231 C232 C233 -1.8(5) . . . . ?
C89 C88 C93 C92 1.9(7) . . . . ?
C89 C90 C91 C94 -176.3(5) . . . . ?
C89 C90 C91 C92 2.7(7) . . . . ?
C91 C90 C89 C88 -1.1(7) . . . . ?
C218 C217 C220 C223 -52.8(5) . . . . ?
C218 C217 C220 C222 -173.2(3) . . . . ?
C218 C217 C220 C221 68.9(5) . . . . ?
C218 C217 C216 C215 -0.7(6) . . . . ?
C141 C140 C139 C138 -0.5(7) . . . . ?
C167 C164 C162 C163 170.6(3) . . . . ?
C167 C164 C162 C161 -14.6(4) . . . . ?
C169 C168 C164 C162 -128.7(3) . . . . ?
C169 C168 C164 C166 -8.8(4) . . . . ?
C169 C168 C164 C167 109.7(4) . . . . ?
C169 C168 C173 C172 -2.4(6) . . . . ?
C219 C214 C215 C216 -1.5(6) . . . . ?
C201 C200 C197 C194 -47.2(4) . . . . ?
C201 C200 C197 C198 74.8(4) . . . . ?
C201 C200 C197 C199 -166.6(3) . . . . ?
C201 C200 C205 C204 0.1(5) . . . . ?
C201 C202 C128 C130 51.2(4) . . . . ?
C201 C202 C128 C127 -70.3(4) . . . . ?
C201 C202 C128 C129 170.3(4) . . . . ?
C201 C202 C203 C204 -1.0(5) . . . . ?
C216 C217 C220 C223 133.0(4) . . . . ?
C216 C217 C220 C222 12.7(5) . . . . ?
C216 C217 C220 C221 -105.3(5) . . . . ?
C216 C217 C218 C219 -0.2(5) . . . . ?
C9 N9 C16 C47 -175.2(3) . . . . ?
C9 C8 C5 C4 0.8(7) . . . . ?
C230 C228 C227 C251 -104.6(4) . . . . ?
C230 C228 C227 C226 74.5(4) . . . . ?
C25 C26 C31 C28 -0.3(7) . . . . ?
C25 C22 C20 C21 -52.8(5) . . . . ?
C25 C22 C20 C19 126.6(5) . . . . ?
C138 C137 C142 C141 -2.6(7) . . . . ?
C138 C137 C136 N14 -169.7(5) . . . . ?
C21 C20 C19 C18 -0.7(8) . . . . ?
C21 C13 C14 C18 -2.7(9) . . . . ?
C185 C184 C189 C188 -0.4(8) . . . . ?
C95 N12 C94 C91 175.1(5) . . . . ?
C95 C96 C97 C98 -0.7(8) . . . . ?
C200 C201 C202 C128 -177.9(3) . . . . ?
C200 C201 C202 C203 1.5(5) . . . . ?
C200 C197 C194 C193 116.6(6) . . . . ?
C200 C197 C194 C195 -60.1(7) . . . . ?
C93 C88 C89 C90 -1.2(7) . . . . ?
C122 C123 C124 C125 4.3(8) . . . . ?
C122 C121 C120 C119 -177.0(5) . . . . ?
C122 C121 C120 C125 1.1(9) . . . . ?
N11 C116 C115 C114 173.9(7) . . . . ?
N11 C116 C117 C118 -175.3(6) . . . . ?
C215 C214 C219 C218 0.6(5) . . . . ?
C123 C122 C121 C120 2.0(8) . . . . ?
C123 C124 C125 C120 -1.3(10) . . . . ?
C193 C192 C191 N13 -175.8(6) . . . . ?
C193 C192 C191 C196 0.5(9) . . . . ?
C193 C194 C195 C196 1.3(11) . . . . ?
C202 C201 C200 C197 178.9(3) . . . . ?
C202 C201 C200 C205 -1.1(5) . . . . ?
C202 C128 C130 C131 -120.3(5) . . . . ?
C202 C128 C130 C135 58.2(6) . . . . ?
C202 C203 C204 C205 0.2(6) . . . . ?
C229 C228 C227 C251 137.3(3) . . . . ?
C229 C228 C227 C226 -43.6(5) . . . . ?
C142 C137 C138 C139 0.1(7) . . . . ?
C142 C137 C136 N14 7.1(8) . . . . ?
C76 C75 C74 C73 -4.5(8) . . . . ?
C186 C187 C190 N13 -172.7(5) . . . . ?
C186 C187 C188 C189 -0.1(8) . . . . ?
C4 C260 C249 C9 1.0(8) . . . . ?
C4 C10 C13 C21 46.7(6) . . . . ?
C4 C10 C13 C14 -134.4(5) . . . . ?
C173 C168 C164 C162 54.1(4) . . . . ?
C173 C168 C164 C166 174.0(3) . . . . ?
C173 C168 C164 C167 -67.5(4) . . . . ?
C173 C168 C169 C170 3.7(5) . . . . ?
C77 C72 C69 C68 -123.0(4) . . . . ?
C77 C72 C69 C70 113.6(4) . . . . ?
C77 C72 C69 C71 -4.1(5) . . . . ?
C77 C72 C73 C74 -1.1(7) . . . . ?
C94 N12 C95 C96 -140.3(5) . . . . ?
C94 N12 C95 C100 36.8(8) . . . . ?
C94 C91 C92 C93 177.0(5) . . . . ?
C73 C72 C69 C68 60.5(4) . . . . ?
C73 C72 C69 C70 -62.9(4) . . . . ?
C73 C72 C69 C71 179.3(4) . . . . ?
C73 C72 C77 C76 -0.7(7) . . . . ?
C28 N10 C34 C36 -177.5(4) . . . . ?
C28 C33 C32 C25 0.7(8) . . . . ?
C189 C184 C185 C186 -0.3(7) . . . . ?
C128 C202 C203 C204 178.4(4) . . . . ?
C128 C130 C135 C134 179.7(7) . . . . ?
C96 C95 C100 C99 2.2(9) . . . . ?
C131 C130 C135 C134 -1.7(11) . . . . ?
C136 N14 C133 C132 176.0(5) . . . . ?
C136 N14 C133 C134 -8.0(9) . . . . ?
C136 C137 C138 C139 176.9(4) . . . . ?
C136 C137 C142 C141 -179.4(4) . . . . ?
C98 C101 C104 C109 -49.0(7) . . . . ?
C98 C101 C104 C105 133.7(5) . . . . ?
C98 C99 C100 C95 3.3(10) . . . . ?
C26 C25 C22 C20 -61.2(5) . . . . ?
C26 C25 C22 C23 178.6(4) . . . . ?
C26 C25 C22 C24 59.5(5) . . . . ?
C26 C25 C32 C33 1.7(7) . . . . ?
C224 C223 C251 C227 -2.0(6) . . . . ?
C224 C223 C220 C217 150.9(4) . . . . ?
C224 C223 C220 C222 -86.8(5) . . . . ?
C224 C223 C220 C221 31.8(5) . . . . ?
C101 C98 C97 C96 -177.3(5) . . . . ?
C101 C98 C99 C100 175.9(6) . . . . ?
C101 C104 C109 C108 -178.0(5) . . . . ?
C101 C104 C105 C106 179.0(6) . . . . ?
C130 C131 C132 C133 -2.1(9) . . . . ?
C130 C135 C134 C133 2.2(13) . . . . ?
C97 C98 C101 C104 127.5(6) . . . . ?
C97 C98 C101 C102 8.1(8) . . . . ?
C97 C98 C101 C103 -109.7(6) . . . . ?
C97 C98 C99 C100 -7.2(9) . . . . ?
C121 C122 C123 C126 177.7(4) . . . . ?
C121 C122 C123 C124 -4.7(7) . . . . ?
C121 C120 C119 N11 178.1(6) . . . . ?
C121 C120 C125 C124 -1.5(10) . . . . ?
C31 C28 C33 C32 -2.8(7) . . . . ?
C197 C200 C205 C204 -179.8(4) . . . . ?
C197 C194 C195 C196 178.2(7) . . . . ?
C8 C9 C249 C260 1.7(7) . . . . ?
C74 C75 C76 C77 2.7(7) . . . . ?
C190 N13 C191 C192 -12.8(10) . . . . ?
C190 N13 C191 C196 170.8(6) . . . . ?
C190 C187 C186 C185 178.1(5) . . . . ?
C190 C187 C188 C189 -178.8(5) . . . . ?
C203 C202 C128 C130 -128.2(4) . . . . ?
C203 C202 C128 C127 110.3(4) . . . . ?
C203 C202 C128 C129 -9.1(5) . . . . ?
C203 C204 C205 C200 0.3(6) . . . . ?
C133 N14 C136 C137 176.3(5) . . . . ?
C80 C79 C78 N2 -166.9(5) . . . . ?
C22 C25 C26 C31 175.0(4) . . . . ?
C22 C25 C32 C33 -175.0(5) . . . . ?
C22 C20 C19 C18 179.8(5) . . . . ?
C192 C193 C194 C197 -178.7(5) . . . . ?
C192 C193 C194 C195 -2.0(9) . . . . ?
C192 C191 C196 C195 -1.2(11) . . . . ?
C260 C4 C10 C13 -130.4(5) . . . . ?
C260 C4 C10 C12 -10.3(7) . . . . ?
C260 C4 C10 C11 109.5(6) . . . . ?
C260 C4 C5 C8 1.8(7) . . . . ?
C132 C131 C130 C128 -179.9(5) . . . . ?
C132 C131 C130 C135 1.6(9) . . . . ?
C132 C133 C134 C135 -2.5(11) . . . . ?
C249 C9 C8 C5 -2.5(7) . . . . ?
C194 C193 C192 C191 1.2(9) . . . . ?
C194 C195 C196 C191 0.3(13) . . . . ?
C99 C98 C101 C104 -55.8(7) . . . . ?
C99 C98 C101 C102 -175.1(5) . . . . ?
C99 C98 C101 C103 67.1(6) . . . . ?
C99 C98 C97 C96 5.8(8) . . . . ?
C92 C91 C94 N12 172.9(5) . . . . ?
C127 C128 C130 C131 -0.1(8) . . . . ?
C127 C128 C130 C135 178.4(6) . . . . ?
C205 C200 C197 C194 132.8(4) . . . . ?
C205 C200 C197 C198 -105.3(4) . . . . ?
C205 C200 C197 C199 13.3(5) . . . . ?
C10 C4 C260 C249 -178.5(5) . . . . ?
C10 C4 C5 C8 177.9(4) . . . . ?
C10 C13 C14 C18 178.4(5) . . . . ?
C191 N13 C190 C187 178.2(5) . . . . ?
C20 C21 C13 C10 -177.1(4) . . . . ?
C20 C21 C13 C14 4.0(7) . . . . ?
C20 C19 C18 C14 2.0(10) . . . . ?
C188 C187 C186 C185 -0.6(8) . . . . ?
C188 C187 C190 N13 6.0(8) . . . . ?
C100 C95 C96 C97 -3.4(8) . . . . ?
C33 C28 C31 C26 2.7(7) . . . . ?
C172 C171 C170 C169 -2.4(6) . . . . ?
C198 C197 C194 C193 -2.7(8) . . . . ?
C198 C197 C194 C195 -179.3(6) . . . . ?
C119 N11 C116 C115 40.1(11) . . . . ?
C119 N11 C116 C117 -145.6(7) . . . . ?
C119 C120 C125 C124 176.6(6) . . . . ?
C32 C25 C26 C31 -1.9(7) . . . . ?
C32 C25 C22 C20 115.4(5) . . . . ?
C32 C25 C22 C23 -4.7(6) . . . . ?
C32 C25 C22 C24 -123.8(5) . . . . ?
C104 C109 C108 C110 174.5(5) . . . . ?
C104 C109 C108 C107 -1.1(9) . . . . ?
C104 C105 C106 C107 -1.0(12) . . . . ?
C5 C4 C260 C249 -2.7(7) . . . . ?
C5 C4 C10 C13 53.8(5) . . . . ?
C5 C4 C10 C12 173.9(5) . . . . ?
C5 C4 C10 C11 -66.3(6) . . . . ?
C23 C22 C20 C21 68.7(5) . . . . ?
C23 C22 C20 C19 -111.9(5) . . . . ?
C125 C120 C119 N11 0.1(11) . . . . ?
C109 C104 C105 C106 1.6(9) . . . . ?
C109 C108 C107 C106 1.7(10) . . . . ?
C102 C101 C104 C109 73.1(5) . . . . ?
C102 C101 C104 C105 -104.2(6) . . . . ?
C13 C21 C20 C22 177.1(4) . . . . ?
C13 C21 C20 C19 -2.3(7) . . . . ?
C13 C14 C18 C19 -0.2(10) . . . . ?
C103 C101 C104 C109 -167.9(4) . . . . ?
C103 C101 C104 C105 14.8(7) . . . . ?
C134 C133 C132 C131 2.4(9) . . . . ?
C129 C128 C130 C131 117.6(6) . . . . ?
C129 C128 C130 C135 -63.9(7) . . . . ?
C110 C113 C114 C115 -173.1(6) . . . . ?
C110 C113 C118 C117 172.0(6) . . . . ?
C110 C108 C107 C106 -173.9(6) . . . . ?
C113 C110 C108 C109 48.7(7) . . . . ?
C113 C110 C108 C107 -136.0(5) . . . . ?
C116 N11 C119 C120 -170.4(6) . . . . ?
C116 C115 C114 C113 -0.6(12) . . . . ?
C116 C117 C118 C113 2.9(11) . . . . ?
C199 C197 C194 C193 -120.9(6) . . . . ?
C199 C197 C194 C195 62.4(8) . . . . ?
C108 C110 C113 C114 -128.5(7) . . . . ?
C108 C110 C113 C118 56.1(7) . . . . ?
C108 C107 C106 C105 -0.7(12) . . . . ?
C111 C110 C113 C114 -11.5(9) . . . . ?
C111 C110 C113 C118 173.1(6) . . . . ?
C111 C110 C108 C109 -73.0(6) . . . . ?
C111 C110 C108 C107 102.4(6) . . . . ?
C24 C22 C20 C21 -172.0(4) . . . . ?
C24 C22 C20 C19 7.5(6) . . . . ?
C105 C104 C109 C108 -0.5(8) . . . . ?
C12 C10 C13 C21 -75.0(5) . . . . ?
C12 C10 C13 C14 103.9(6) . . . . ?
C115 C116 C117 C118 -0.9(11) . . . . ?
C11 C10 C13 C21 165.6(4) . . . . ?
C11 C10 C13 C14 -15.5(7) . . . . ?
C117 C116 C115 C114 -0.3(11) . . . . ?
C114 C113 C118 C117 -3.6(10) . . . . ?
C112 C110 C113 C114 111.0(8) . . . . ?
C112 C110 C113 C118 -64.5(9) . . . . ?
C112 C110 C108 C109 166.5(5) . . . . ?
C112 C110 C108 C107 -18.2(8) . . . . ?
C15' C10' C11' C12' 0.0 . . . . ?
C15' C10' O3' C9' 4(2) . . . . ?
C15' C14' O4' C16' -157(2) . . . . ?
C10' C15' C14' C13' 0.0 . . . . ?
C10' C15' C14' O4' -176.3(9) . . . . ?
C10' C11' C12' C13' 0.0 . . . . ?
C11' C10' O3' C9' -178.9(16) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C12' C13' C14' O4' 175.9(10) . . . . ?
C13' C14' O4' C16' 27(3) . . . . ?
C14' C15' C10' C11' 0.0 . . . . ?
C14' C15' C10' O3' 176.9(9) . . . . ?
O3' C10' C11' C12' -176.5(10) . . . . ?
C118 C113 C114 C115 2.4(11) . . . . ?
C7' C6' C5' C4' 0.0 . . . . ?
C7' C6' O2' C8' 15(6) . . . . ?
C7' C2' O1' C1' -14(4) . . . . ?
C6' C7' C2' C3' 0.0 . . . . ?
C6' C7' C2' O1' -166(2) . . . . ?
C6' C5' C4' C3' 0.0 . . . . ?
C5' C6' O2' C8' -159(3) . . . . ?
C5' C4' C3' C2' 0.0 . . . . ?
C4' C3' C2' C7' 0.0 . . . . ?
C4' C3' C2' O1' 157(4) . . . . ?
C3' C2' O1' C1' -174(2) . . . . ?
C2' C7' C6' C5' 0.0 . . . . ?
C2' C7' C6' O2' -173(5) . . . . ?
C5'A C6'A O2'A C7'A -179.3(5) . . . . ?
C9'A C2 O3'A C3 179.2(10) . . . . ?
C8'A C7'A O2'A C6'A -172.2(9) . . . . ?
C3'A O1'A C2'A C1'A -171.4(17) . . . . ?
C2'A O1'A C3'A C4'A 178.9(17) . . . . ?
C7 C3 O3'A C2 173.7(10) . . . . ?
O2' C6' C5' C4' 177(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 734.6 125.6 ?
2 0.081 0.065 0.883 8.2 0.0 ?
3 -0.081 0.935 0.117 8.2 0.0 ?
4 0.138 0.376 0.973 11.0 0.3 ?
5 0.288 0.713 0.128 10.8 0.0 ?
6 0.355 0.624 0.494 8.9 0.1 ?
7 0.426 0.295 0.910 14.0 0.3 ?
8 0.492 0.110 0.127 33.5 1.9 ?
9 0.480 0.244 0.686 18.2 1.0 ?
10 0.508 0.890 0.873 33.5 1.9 ?
11 0.500 0.500 0.000 14.5 0.4 ?
12 0.520 0.756 0.314 18.2 1.0 ?
13 0.574 0.705 0.090 14.0 0.3 ?
14 0.645 0.376 0.506 8.9 0.1 ?
15 0.713 0.287 0.872 10.8 0.0 ?
16 0.862 0.624 0.027 11.0 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.951
_oxdiff_exptl_absorpt_empirical_full_min 0.546
