# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_5BCzMB
_database_code_depnum_ccdc_archive 'CCDC 2114087'
loop_
_audit_author_name
_audit_author_address
'Takuma Yasuda'
;Kyushu University
Japan
;
_audit_update_record             
;
2021-10-06 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_audit_creation_date             2020-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            5BCzMB
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H123 N5 O2'
_chemical_formula_sum            'C108 H123 N5 O2'
_chemical_formula_weight         1523.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   22.9724(6)
_cell_length_b                   23.9606(5)
_cell_length_c                   24.0561(5)
_cell_angle_alpha                103.820(2)
_cell_angle_beta                 100.065(2)
_cell_angle_gamma                117.588(2)
_cell_volume                     10751.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    55681
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.1940
_cell_measurement_theta_min      2.0880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.941
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 29 0 0.0607
-12 -2 33 0.1456
3 -29 -1 0.0168
25 -7 -26 0.0745
-20 14 -23 0.0962
-24 7 27 0.1476
21 -15 22 0.0906

_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.6687 29.1198 0.2779 0.9793 -0.1376 -0.1483
-11.9296 -2.0789 33.1040 -0.0408 0.0057 -0.9992
3.0300 -28.9436 -1.3076 -0.9743 0.1369 0.1789
24.5480 -6.7885 -26.1375 0.0645 0.4587 0.8862
-19.6295 14.4212 -22.6020 -0.1193 -0.8491 0.5145
-24.1638 6.5199 26.5134 -0.0622 -0.4429 -0.8944
20.6371 -14.7138 21.5965 0.1221 0.8687 -0.4800

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            222515
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      100
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  94.00   0.50    8.00    --    5.00  45.00 176.26  356
  2  ω    -63.00 -28.00   0.50    8.00    --  -10.50  45.00   0.00   70
  3  ω    -13.00  78.00   0.50    8.00    --  -10.50  45.00   0.00  182
  4  ω    -98.00  73.00   0.50    8.00    --  -10.50  45.00 150.00  342
  5  ω    -76.00 -50.00   0.50    8.00    --  -10.50  45.00  60.00   52
  6  ω    -25.00   0.00   0.50    8.00    --  -10.50  45.00  60.00   50
  7  ω    -99.00  46.00   0.50    8.00    --  -10.50  45.00  90.00  290
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0219445000
_diffrn_orient_matrix_UB_12      0.0355566000
_diffrn_orient_matrix_UB_13      0.0089085000
_diffrn_orient_matrix_UB_21      0.0294346000
_diffrn_orient_matrix_UB_22      -0.0021305000
_diffrn_orient_matrix_UB_23      0.0106467000
_diffrn_orient_matrix_UB_31      0.0039518000
_diffrn_orient_matrix_UB_32      -0.0044549000
_diffrn_orient_matrix_UB_33      -0.0290378000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR-E+
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                35895
_reflns_number_total             49252
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2164
_refine_ls_number_reflns         49252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0808P)²+6.9224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1855
_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. Others
 Sof(C217)=Sof(H21S)=Sof(H21T)=Sof(H21U)=Sof(C218)=Sof(H21V)=Sof(H21W)=
 Sof(H21X)=Sof(C219)=Sof(H21Y)=Sof(H)=Sof(HA)=1-FVAR(1)
 Sof(C134)=Sof(H13J)=Sof(H13K)=Sof(H13L)=Sof(C135)=Sof(H13M)=Sof(H13N)=
 Sof(H13O)=Sof(C136)=Sof(H13P)=Sof(H13Q)=Sof(H13R)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C16(H16), C18(H18), C19(H19), C30(H30),
 C31(H31), C33(H33), C36(H36), C38(H38), C39(H39), C50(H50), C51(H51), C53(H53),
  C56(H56), C58(H58), C59(H59), C70(H70), C71(H71), C73(H73), C76(H76),
 C78(H78), C79(H79), C90(H90), C91(H91), C93(H93), C96(H96), C98(H98), C99(H99),
  C118(H118), C119(H119), C121(H121), C124(H124), C126(H126), C127(H127),
 C138(H138), C139(H139), C141(H141), C144(H144), C146(H146), C147(H147),
 C158(H158), C159(H159), C161(H161), C164(H164), C166(H166), C167(H167),
 C178(H178), C179(H179), C181(H181), C184(H184), C186(H186), C187(H187),
 C198(H198), C199(H199), C201(H201), C204(H204), C206(H206), C207(H207)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C102(H10A,H10B,
 H10C), C103(H10D,H10E,H10F), C104(H10G,H10H,H10I), C106(H10J,H10K,H10L),
 C107(H10M,H10N,H10O), C108(H10P,H10Q,H10R), C116(H11A,H11B,H11C), C130(H13A,
 H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,H13H,H13I), C150(H15A,H15B,H15C),
 C151(H15D,H15E,H15F), C152(H15G,H15H,H15I), C154(H15J,H15K,H15L), C155(H15M,
 H15N,H15O), C156(H15P,H15Q,H15R), C170(H17A,H17B,H17C), C171(H17D,H17E,H17F),
 C172(H17G,H17H,H17I), C174(H17J,H17K,H17L), C175(H17M,H17N,H17O), C176(H17P,
 H17Q,H17R), C190(H19A,H19B,H19C), C191(H19D,H19E,H19F), C192(H19G,H19H,H19I),
 C194(H19J,H19K,H19L), C195(H19M,H19N,H19O), C196(H19P,H19Q,H19R), C210(H21A,
 H21B,H21C), C211(H21D,H21E,H21F), C212(H21G,H21H,H21I), C214(H21J,H21K,H21L),
 C215(H21M,H21N,H21O), C216(H21P,H21Q,H21R), C134(H13J,H13K,H13L), C135(H13M,
 H13N,H13O), C136(H13P,H13Q,H13R), C217(H21S,H21T,H21U), C218(H21V,H21W,H21X),
 C219(H21Y,H,HA)
;
_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
O1 O -0.17615(8) 0.55203(8) 0.74518(6) 0.0352(3) Uani 1 1 d . . . . .
O2 O -0.16532(7) 0.50326(7) 0.81199(6) 0.0286(3) Uani 1 1 d . . . . .
N1 N -0.10231(8) 0.62065(8) 0.91628(7) 0.0225(3) Uani 1 1 d . . . . .
N2 N 0.03449(8) 0.73154(8) 0.98425(6) 0.0221(3) Uani 1 1 d . . . . .
N3 N 0.13490(8) 0.77195(8) 0.92714(7) 0.0250(3) Uani 1 1 d . . . . .
N4 N 0.09796(8) 0.70258(8) 0.80018(7) 0.0241(3) Uani 1 1 d . . . . .
N5 N -0.03786(8) 0.59173(8) 0.73501(7) 0.0244(3) Uani 1 1 d . . . . .
C1 C -0.06868(10) 0.60728(9) 0.82614(8) 0.0227(4) Uani 1 1 d . . . . .
C2 C -0.05118(10) 0.64179(9) 0.88794(8) 0.0221(4) Uani 1 1 d . . . . .
C3 C 0.01616(10) 0.69666(9) 0.92129(8) 0.0224(4) Uani 1 1 d . . . . .
C4 C 0.06660(10) 0.71665(9) 0.89288(8) 0.0221(4) Uani 1 1 d . . . . .
C5 C 0.04864(10) 0.68184(9) 0.83030(8) 0.0229(4) Uani 1 1 d . . . . .
C6 C -0.01898(10) 0.62735(9) 0.79768(8) 0.0228(4) Uani 1 1 d . . . . .
C7 C -0.14243(10) 0.55148(10) 0.78921(8) 0.0254(4) Uani 1 1 d . . . . .
C8 C -0.23868(11) 0.45321(11) 0.78561(11) 0.0408(5) Uani 1 1 d . . . . .
H8A H -0.251499 0.435528 0.741326 0.061 Uiso 1 1 calc R U . . .
H8B H -0.265059 0.473922 0.797024 0.061 Uiso 1 1 calc R U . . .
H8C H -0.249444 0.416097 0.800531 0.061 Uiso 1 1 calc R U . . .
C9 C -0.16086(9) 0.62606(9) 0.90607(8) 0.0231(4) Uani 1 1 d . . . . .
C10 C -0.18611(10) 0.64677(10) 0.86396(8) 0.0265(4) Uani 1 1 d . . . . .
H10 H -0.164163 0.658406 0.835006 0.032 Uiso 1 1 calc R U . . .
C11 C -0.24425(10) 0.64995(10) 0.86542(9) 0.0292(4) Uani 1 1 d . . . . .
H11 H -0.262179 0.664032 0.836666 0.035 Uiso 1 1 calc R U . . .
C12 C -0.27809(10) 0.63333(9) 0.90743(9) 0.0268(4) Uani 1 1 d . . . . .
C13 C -0.25160(10) 0.61287(9) 0.94903(8) 0.0257(4) Uani 1 1 d . . . . .
H13 H -0.273836 0.600894 0.977745 0.031 Uiso 1 1 calc R U . . .
C14 C -0.19255(10) 0.60965(9) 0.94921(8) 0.0238(4) Uani 1 1 d . . . . .
C15 C -0.15164(10) 0.59329(9) 0.98739(8) 0.0238(4) Uani 1 1 d . . . . .
C16 C -0.15603(10) 0.57466(9) 1.03795(8) 0.0257(4) Uani 1 1 d . . . . .
H16 H -0.191625 0.571886 1.054300 0.031 Uiso 1 1 calc R U . . .
C17 C -0.10880(10) 0.56024(10) 1.06429(8) 0.0276(4) Uani 1 1 d . . . . .
C18 C -0.05785(10) 0.56335(10) 1.03813(8) 0.0278(4) Uani 1 1 d . . . . .
H18 H -0.026150 0.552189 1.055438 0.033 Uiso 1 1 calc R U . . .
C19 C -0.05181(10) 0.58178(10) 0.98866(8) 0.0256(4) Uani 1 1 d . . . . .
H19 H -0.017304 0.582835 0.971412 0.031 Uiso 1 1 calc R U . . .
C20 C -0.09802(10) 0.59883(9) 0.96479(8) 0.0228(4) Uani 1 1 d . . . . .
C21 C -0.34143(10) 0.63999(11) 0.90619(10) 0.0329(5) Uani 1 1 d . . . . .
C22 C -0.39655(11) 0.59907(12) 0.84243(10) 0.0411(5) Uani 1 1 d . . . . .
H22A H -0.409663 0.551668 0.830578 0.062 Uiso 1 1 calc R U . . .
H22B H -0.377323 0.617695 0.813300 0.062 Uiso 1 1 calc R U . . .
H22C H -0.437754 0.601794 0.842828 0.062 Uiso 1 1 calc R U . . .
C23 C -0.31790(12) 0.71472(11) 0.92272(11) 0.0419(5) Uani 1 1 d . . . . .
H23A H -0.297416 0.731487 0.893305 0.063 Uiso 1 1 calc R U . . .
H23B H -0.283133 0.740955 0.963449 0.063 Uiso 1 1 calc R U . . .
H23C H -0.358093 0.719551 0.921967 0.063 Uiso 1 1 calc R U . . .
C24 C -0.37469(12) 0.61473(13) 0.95140(11) 0.0414(5) Uani 1 1 d . . . . .
H24A H -0.416592 0.617092 0.947652 0.062 Uiso 1 1 calc R U . . .
H24B H -0.341599 0.643051 0.992666 0.062 Uiso 1 1 calc R U . . .
H24C H -0.387334 0.567752 0.943040 0.062 Uiso 1 1 calc R U . . .
C25 C -0.10967(11) 0.54130(12) 1.12094(9) 0.0357(5) Uani 1 1 d . . . . .
C26 C -0.11479(17) 0.47335(15) 1.10744(12) 0.0580(7) Uani 1 1 d . . . . .
H26A H -0.157247 0.438646 1.073271 0.087 Uiso 1 1 calc R U . . .
H26B H -0.116309 0.460810 1.143307 0.087 Uiso 1 1 calc R U . . .
H26C H -0.074109 0.476926 1.097075 0.087 Uiso 1 1 calc R U . . .
C27 C -0.04254(12) 0.59692(15) 1.17343(10) 0.0523(7) Uani 1 1 d . . . . .
H27A H -0.002119 0.602327 1.161526 0.078 Uiso 1 1 calc R U . . .
H27B H -0.041488 0.584217 1.209241 0.078 Uiso 1 1 calc R U . . .
H27C H -0.041209 0.639704 1.182989 0.078 Uiso 1 1 calc R U . . .
C28 C -0.17037(12) 0.53633(13) 1.14143(10) 0.0414(5) Uani 1 1 d . . . . .
H28A H -0.167255 0.579945 1.150765 0.062 Uiso 1 1 calc R U . . .
H28B H -0.168649 0.524600 1.177769 0.062 Uiso 1 1 calc R U . . .
H28C H -0.214306 0.501260 1.108950 0.062 Uiso 1 1 calc R U . . .
C29 C 0.07594(10) 0.72554(9) 1.03005(8) 0.0239(4) Uani 1 1 d . . . . .
C30 C 0.11892(10) 0.70035(10) 1.02645(8) 0.0280(4) Uani 1 1 d . . . . .
H30 H 0.125953 0.685559 0.989301 0.034 Uiso 1 1 calc R U . . .
C31 C 0.15132(11) 0.69740(11) 1.07871(9) 0.0314(4) Uani 1 1 d . . . . .
H31 H 0.180676 0.679716 1.076732 0.038 Uiso 1 1 calc R U . . .
C32 C 0.14295(10) 0.71929(11) 1.13465(9) 0.0293(4) Uani 1 1 d . . . . .
C33 C 0.09966(10) 0.74449(10) 1.13711(8) 0.0275(4) Uani 1 1 d . . . . .
H33 H 0.093260 0.760052 1.174407 0.033 Uiso 1 1 calc R U . . .
C34 C 0.06554(10) 0.74695(9) 1.08475(8) 0.0239(4) Uani 1 1 d . . . . .
C35 C 0.01536(10) 0.76647(9) 1.07241(8) 0.0235(4) Uani 1 1 d . . . . .
C36 C -0.01594(10) 0.78965(10) 1.10833(8) 0.0277(4) Uani 1 1 d . . . . .
H36 H -0.003770 0.796379 1.150235 0.033 Uiso 1 1 calc R U . . .
C37 C -0.06488(11) 0.80295(11) 1.08311(9) 0.0308(4) Uani 1 1 d . . . . .
C38 C -0.08000(10) 0.79426(10) 1.02139(8) 0.0260(4) Uani 1 1 d . . . . .
H38 H -0.112736 0.804319 1.004133 0.031 Uiso 1 1 calc R U . . .
C39 C -0.04928(10) 0.77169(9) 0.98462(8) 0.0239(4) Uani 1 1 d . . . . .
H39 H -0.059716 0.767053 0.943175 0.029 Uiso 1 1 calc R U . . .
C40 C -0.00279(9) 0.75613(9) 1.01054(8) 0.0215(4) Uani 1 1 d . . . . .
C41 C 0.18126(12) 0.71453(12) 1.19049(9) 0.0357(5) Uani 1 1 d . . . . .
C42 C 0.25951(12) 0.75163(13) 1.19970(10) 0.0417(5) Uani 1 1 d . . . . .
H42A H 0.267342 0.730042 1.164139 0.063 Uiso 1 1 calc R U . . .
H42B H 0.284306 0.749496 1.235895 0.063 Uiso 1 1 calc R U . . .
H42C H 0.276816 0.799049 1.204931 0.063 Uiso 1 1 calc R U . . .
C43 C 0.17147(14) 0.74702(15) 1.24818(10) 0.0497(7) Uani 1 1 d . . . . .
H43A H 0.189059 0.794813 1.254977 0.075 Uiso 1 1 calc R U . . .
H43B H 0.197203 0.743485 1.282867 0.075 Uiso 1 1 calc R U . . .
H43C H 0.121875 0.723578 1.243684 0.075 Uiso 1 1 calc R U . . .
C44 C 0.15420(13) 0.64067(13) 1.18103(11) 0.0430(6) Uani 1 1 d . . . . .
H44A H 0.104275 0.616942 1.175234 0.064 Uiso 1 1 calc R U . . .
H44B H 0.178985 0.637732 1.216700 0.064 Uiso 1 1 calc R U . . .
H44C H 0.161898 0.619698 1.145066 0.064 Uiso 1 1 calc R U . . .
C45 C -0.10515(13) 0.82146(14) 1.12056(10) 0.0461(6) Uani 1 1 d . . . . .
C46 C -0.16604(15) 0.75445(17) 1.11900(13) 0.0684(9) Uani 1 1 d . . . . .
H46A H -0.147283 0.731005 1.136840 0.103 Uiso 1 1 calc R U . . .
H46B H -0.196053 0.725504 1.076873 0.103 Uiso 1 1 calc R U . . .
H46C H -0.193238 0.764540 1.142296 0.103 Uiso 1 1 calc R U . . .
C47 C -0.05877(14) 0.86543(14) 1.18680(11) 0.0492(6) Uani 1 1 d . . . . .
H47A H -0.085633 0.876755 1.209696 0.074 Uiso 1 1 calc R U . . .
H47B H -0.018837 0.907142 1.188492 0.074 Uiso 1 1 calc R U . . .
H47C H -0.042185 0.840499 1.204563 0.074 Uiso 1 1 calc R U . . .
C48 C -0.13761(19) 0.8553(2) 1.09372(14) 0.0759(10) Uani 1 1 d . . . . .
H48A H -0.164179 0.864737 1.118233 0.114 Uiso 1 1 calc R U . . .
H48B H -0.168824 0.825412 1.052108 0.114 Uiso 1 1 calc R U . . .
H48C H -0.100928 0.897902 1.093385 0.114 Uiso 1 1 calc R U . . .
C49 C 0.19640(10) 0.77174(10) 0.92941(8) 0.0263(4) Uani 1 1 d . . . . .
C50 C 0.20580(11) 0.71806(11) 0.91365(8) 0.0296(4) Uani 1 1 d . . . . .
H50 H 0.167516 0.672696 0.898987 0.035 Uiso 1 1 calc R U . . .
C51 C 0.27329(12) 0.73241(12) 0.91989(10) 0.0374(5) Uani 1 1 d . . . . .
H51 H 0.280321 0.695770 0.908769 0.045 Uiso 1 1 calc R U . . .
C52 C 0.33083(12) 0.79821(13) 0.94175(10) 0.0399(5) Uani 1 1 d . . . . .
C53 C 0.31980(11) 0.85101(12) 0.95976(10) 0.0380(5) Uani 1 1 d . . . . .
H53 H 0.358286 0.896395 0.976145 0.046 Uiso 1 1 calc R U . . .
C54 C 0.25280(11) 0.83824(11) 0.95409(8) 0.0312(4) Uani 1 1 d . . . . .
C55 C 0.22581(10) 0.88129(10) 0.96848(8) 0.0295(4) Uani 1 1 d . . . . .
C56 C 0.25715(12) 0.95139(11) 0.99208(9) 0.0356(5) Uani 1 1 d . . . . .
H56 H 0.306318 0.979842 1.004161 0.043 Uiso 1 1 calc R U . . .
C57 C 0.21707(12) 0.97955(11) 0.99795(9) 0.0360(5) Uani 1 1 d . . . . .
C58 C 0.14450(12) 0.93592(11) 0.98018(9) 0.0340(5) Uani 1 1 d . . . . .
H58 H 0.116749 0.955169 0.984479 0.041 Uiso 1 1 calc R U . . .
C59 C 0.11178(11) 0.86614(10) 0.95670(8) 0.0290(4) Uani 1 1 d . . . . .
H59 H 0.062620 0.837684 0.944683 0.035 Uiso 1 1 calc R U . . .
C60 C 0.15357(10) 0.83941(10) 0.95141(8) 0.0265(4) Uani 1 1 d . . . . .
C61 C 0.40386(13) 0.81342(15) 0.94358(13) 0.0534(7) Uani 1 1 d . . . . .
C62 C 0.40936(16) 0.75138(18) 0.93556(17) 0.0729(9) Uani 1 1 d . . . . .
H62A H 0.397628 0.734201 0.967662 0.109 Uiso 1 1 calc R U . . .
H62B H 0.457020 0.763652 0.937939 0.109 Uiso 1 1 calc R U . . .
H62C H 0.376974 0.716266 0.895891 0.109 Uiso 1 1 calc R U . . .
C63 C 0.4191(2) 0.8369(3) 0.8924(3) 0.128(2) Uani 1 1 d . . . . .
H63A H 0.379448 0.805716 0.854904 0.191 Uiso 1 1 calc R U . . .
H63B H 0.460790 0.837768 0.887015 0.191 Uiso 1 1 calc R U . . .
H63C H 0.426927 0.882416 0.901737 0.191 Uiso 1 1 calc R U . . .
C64 C 0.45647(17) 0.8643(2) 1.0065(2) 0.1030(15) Uani 1 1 d . . . . .
H64A H 0.461843 0.908510 1.012152 0.155 Uiso 1 1 calc R U . . .
H64B H 0.501510 0.868389 1.009689 0.155 Uiso 1 1 calc R U . . .
H64C H 0.439684 0.848477 1.037733 0.155 Uiso 1 1 calc R U . . .
C65 C 0.24814(13) 1.05611(11) 1.02254(11) 0.0438(6) Uani 1 1 d . . . . .
C66 C 0.23562(17) 1.07626(13) 1.08205(12) 0.0615(8) Uani 1 1 d . . . . .
H66A H 0.256798 1.062873 1.111089 0.092 Uiso 1 1 calc R U . . .
H66B H 0.185432 1.053513 1.074985 0.092 Uiso 1 1 calc R U . . .
H66C H 0.256550 1.125397 1.098469 0.092 Uiso 1 1 calc R U . . .
C67 C 0.32698(14) 1.09582(12) 1.03542(13) 0.0541(7) Uani 1 1 d . . . . .
H67A H 0.344785 1.144435 1.050196 0.081 Uiso 1 1 calc R U . . .
H67B H 0.336967 1.083124 0.998034 0.081 Uiso 1 1 calc R U . . .
H67C H 0.349594 1.085309 1.066287 0.081 Uiso 1 1 calc R U . . .
C68 C 0.21536(16) 1.07550(13) 0.97626(13) 0.0575(7) Uani 1 1 d . . . . .
H68A H 0.235998 1.124615 0.991778 0.086 Uiso 1 1 calc R U . . .
H68B H 0.165112 1.052635 0.968890 0.086 Uiso 1 1 calc R U . . .
H68C H 0.223794 1.061790 0.938216 0.086 Uiso 1 1 calc R U . . .
C69 C 0.12857(10) 0.66693(10) 0.77872(8) 0.0245(4) Uani 1 1 d . . . . .
C70 C 0.11008(10) 0.60129(10) 0.77066(8) 0.0254(4) Uani 1 1 d . . . . .
H70 H 0.069984 0.571841 0.778427 0.030 Uiso 1 1 calc R U . . .
C71 C 0.15173(11) 0.57966(10) 0.75089(9) 0.0296(4) Uani 1 1 d . . . . .
H71 H 0.139542 0.534541 0.745351 0.035 Uiso 1 1 calc R U . . .
C72 C 0.21103(11) 0.62123(10) 0.73869(9) 0.0291(4) Uani 1 1 d . . . . .
C73 C 0.22853(11) 0.68683(10) 0.74723(9) 0.0286(4) Uani 1 1 d . . . . .
H73 H 0.268614 0.716172 0.739374 0.034 Uiso 1 1 calc R U . . .
C74 C 0.18787(10) 0.71017(9) 0.76725(8) 0.0254(4) Uani 1 1 d . . . . .
C75 C 0.19354(11) 0.77503(10) 0.78216(8) 0.0270(4) Uani 1 1 d . . . . .
C76 C 0.24142(11) 0.83628(10) 0.78036(9) 0.0308(4) Uani 1 1 d . . . . .
H76 H 0.279640 0.840698 0.767496 0.037 Uiso 1 1 calc R U . . .
C77 C 0.23336(11) 0.89149(10) 0.79752(9) 0.0323(4) Uani 1 1 d . . . . .
C78 C 0.17565(12) 0.88232(10) 0.81500(9) 0.0319(4) Uani 1 1 d . . . . .
H78 H 0.169493 0.919540 0.825987 0.038 Uiso 1 1 calc R U . . .
C79 C 0.12717(11) 0.82179(10) 0.81707(8) 0.0293(4) Uani 1 1 d . . . . .
H79 H 0.087977 0.816758 0.828494 0.035 Uiso 1 1 calc R U . . .
C80 C 0.13798(10) 0.76866(10) 0.80180(8) 0.0256(4) Uani 1 1 d . . . . .
C81 C 0.25447(13) 0.59324(12) 0.71679(11) 0.0398(5) Uani 1 1 d . . . . .
C82 C 0.2089(2) 0.52780(17) 0.6652(2) 0.120(2) Uani 1 1 d . . . . .
H82A H 0.172701 0.496134 0.677414 0.180 Uiso 1 1 calc R U . . .
H82B H 0.236763 0.509102 0.653272 0.180 Uiso 1 1 calc R U . . .
H82C H 0.187165 0.534805 0.630901 0.180 Uiso 1 1 calc R U . . .
C83 C 0.31215(18) 0.64193(16) 0.70019(19) 0.0777(10) Uani 1 1 d . . . . .
H83A H 0.292421 0.652180 0.667358 0.116 Uiso 1 1 calc R U . . .
H83B H 0.338156 0.621620 0.686703 0.116 Uiso 1 1 calc R U . . .
H83C H 0.343556 0.683780 0.735675 0.116 Uiso 1 1 calc R U . . .
C84 C 0.2878(2) 0.5783(3) 0.7681(2) 0.0989(14) Uani 1 1 d . . . . .
H84A H 0.320463 0.620692 0.802757 0.148 Uiso 1 1 calc R U . . .
H84B H 0.312760 0.557254 0.753548 0.148 Uiso 1 1 calc R U . . .
H84C H 0.251323 0.547486 0.780666 0.148 Uiso 1 1 calc R U . . .
C85 C 0.28905(13) 0.95998(11) 0.80002(10) 0.0387(5) Uani 1 1 d . . . . .
C86 C 0.31199(17) 0.95271(14) 0.74436(13) 0.0572(7) Uani 1 1 d . . . . .
H86A H 0.271281 0.929316 0.707563 0.086 Uiso 1 1 calc R U . . .
H86B H 0.334408 0.926460 0.744284 0.086 Uiso 1 1 calc R U . . .
H86C H 0.345054 0.997674 0.745417 0.086 Uiso 1 1 calc R U . . .
C87 C 0.26276(15) 1.00847(12) 0.80184(13) 0.0506(6) Uani 1 1 d . . . . .
H87A H 0.253749 1.019574 0.840076 0.076 Uiso 1 1 calc R U . . .
H87B H 0.219649 0.986799 0.767713 0.076 Uiso 1 1 calc R U . . .
H87C H 0.298094 1.050021 0.798894 0.076 Uiso 1 1 calc R U . . .
C88 C 0.35123(14) 0.99087(13) 0.85752(13) 0.0574(7) Uani 1 1 d . . . . .
H88A H 0.387925 1.034994 0.859896 0.086 Uiso 1 1 calc R U . . .
H88B H 0.369124 0.960734 0.856272 0.086 Uiso 1 1 calc R U . . .
H88C H 0.336447 0.996674 0.893213 0.086 Uiso 1 1 calc R U . . .
C89 C -0.05910(10) 0.52386(9) 0.70745(8) 0.0241(4) Uani 1 1 d . . . . .
C90 C -0.06414(10) 0.47651(10) 0.73283(8) 0.0259(4) Uani 1 1 d . . . . .
H90 H -0.056170 0.486340 0.775077 0.031 Uiso 1 1 calc R U . . .
C91 C -0.08125(10) 0.41421(10) 0.69422(8) 0.0268(4) Uani 1 1 d . . . . .
H91 H -0.084894 0.381021 0.710891 0.032 Uiso 1 1 calc R U . . .
C92 C -0.09353(10) 0.39759(10) 0.63136(8) 0.0276(4) Uani 1 1 d . . . . .
C93 C -0.09049(10) 0.44522(10) 0.60712(8) 0.0268(4) Uani 1 1 d . . . . .
H93 H -0.099563 0.435009 0.564731 0.032 Uiso 1 1 calc R U . . .
C94 C -0.07412(10) 0.50828(10) 0.64471(8) 0.0254(4) Uani 1 1 d . . . . .
C95 C -0.06613(10) 0.56724(10) 0.63316(8) 0.0258(4) Uani 1 1 d . . . . .
C96 C -0.07822(11) 0.57990(11) 0.58019(9) 0.0307(4) Uani 1 1 d . . . . .
H96 H -0.093057 0.545922 0.541899 0.037 Uiso 1 1 calc R U . . .
C97 C -0.06864(11) 0.64159(11) 0.58344(9) 0.0339(5) Uani 1 1 d . . . . .
C98 C -0.04581(11) 0.69157(11) 0.64101(9) 0.0328(4) Uani 1 1 d . . . . .
H98 H -0.038966 0.734381 0.643103 0.039 Uiso 1 1 calc R U . . .
C99 C -0.03309(11) 0.68034(10) 0.69443(9) 0.0295(4) Uani 1 1 d . . . . .
H99 H -0.017717 0.714463 0.732777 0.035 Uiso 1 1 calc R U . . .
C100 C -0.04358(10) 0.61784(10) 0.68978(8) 0.0257(4) Uani 1 1 d . . . . .
C101 C -0.10748(12) 0.32907(11) 0.59248(9) 0.0353(5) Uani 1 1 d . . . . .
C102 C -0.17335(15) 0.27139(12) 0.59364(11) 0.0506(6) Uani 1 1 d . . . . .
H10A H -0.170066 0.275620 0.635774 0.076 Uiso 1 1 calc R U . . .
H10B H -0.179075 0.228170 0.571423 0.076 Uiso 1 1 calc R U . . .
H10C H -0.213508 0.273097 0.574477 0.076 Uiso 1 1 calc R U . . .
C103 C -0.11572(15) 0.32301(12) 0.52613(10) 0.0455(6) Uani 1 1 d . . . . .
H10D H -0.155799 0.325889 0.509149 0.068 Uiso 1 1 calc R U . . .
H10E H -0.123099 0.279421 0.502554 0.068 Uiso 1 1 calc R U . . .
H10F H -0.073504 0.359844 0.524381 0.068 Uiso 1 1 calc R U . . .
C104 C -0.04538(16) 0.32322(14) 0.61709(12) 0.0547(7) Uani 1 1 d . . . . .
H10G H -0.002649 0.361872 0.618123 0.082 Uiso 1 1 calc R U . . .
H10H H -0.052044 0.281127 0.590711 0.082 Uiso 1 1 calc R U . . .
H10I H -0.041624 0.322895 0.658206 0.082 Uiso 1 1 calc R U . . .
C105 C -0.08351(14) 0.65778(12) 0.52657(10) 0.0422(5) Uani 1 1 d . . . . .
C106 C -0.1030(2) 0.59859(15) 0.46882(11) 0.0680(9) Uani 1 1 d . . . . .
H10J H -0.111248 0.610201 0.433049 0.102 Uiso 1 1 calc R U . . .
H10K H -0.145244 0.557680 0.465260 0.102 Uiso 1 1 calc R U . . .
H10L H -0.064718 0.590396 0.471593 0.102 Uiso 1 1 calc R U . . .
C107 C -0.14285(19) 0.66861(19) 0.52141(14) 0.0725(9) Uani 1 1 d . . . . .
H10M H -0.132451 0.704423 0.558539 0.109 Uiso 1 1 calc R U . . .
H10N H -0.185193 0.626558 0.515758 0.109 Uiso 1 1 calc R U . . .
H10O H -0.149896 0.681968 0.486559 0.109 Uiso 1 1 calc R U . . .
C108 C -0.01732(18) 0.71825(15) 0.53000(13) 0.0675(9) Uani 1 1 d . . . . .
H10P H 0.020179 0.708959 0.535105 0.101 Uiso 1 1 calc R U . . .
H10Q H -0.004535 0.757895 0.564620 0.101 Uiso 1 1 calc R U . . .
H10R H -0.024600 0.727181 0.492489 0.101 Uiso 1 1 calc R U . . .
O3 O -0.36216(7) 0.40990(8) 0.66306(7) 0.0370(3) Uani 1 1 d . . . . .
O4 O -0.42096(7) 0.46128(7) 0.68012(6) 0.0332(3) Uani 1 1 d . . . . .
N6 N -0.45845(8) 0.32325(8) 0.53721(7) 0.0258(3) Uani 1 1 d . . . . .
N7 N -0.59301(9) 0.20169(8) 0.48134(7) 0.0319(4) Uani 1 1 d . . . . .
N8 N -0.68836(9) 0.17504(8) 0.54364(7) 0.0307(4) Uani 1 1 d . . . . .
N9 N -0.64444(8) 0.25017(8) 0.66862(7) 0.0259(3) Uani 1 1 d . . . . .
N10 N -0.50520(8) 0.36484(8) 0.72665(7) 0.0242(3) Uani 1 1 d . . . . .
C109 C -0.48602(10) 0.34474(9) 0.63004(8) 0.0239(4) Uani 1 1 d . . . . .
C110 C -0.50606(10) 0.30415(10) 0.56957(8) 0.0255(4) Uani 1 1 d . . . . .
C111 C -0.57279(10) 0.24646(10) 0.54117(8) 0.0276(4) Uani 1 1 d . . . . .
C112 C -0.61945(10) 0.23014(10) 0.57362(8) 0.0274(4) Uani 1 1 d . . . . .
C113 C -0.59803(10) 0.26872(10) 0.63557(8) 0.0259(4) Uani 1 1 d . . . . .
C114 C -0.53083(10) 0.32616(9) 0.66346(8) 0.0240(4) Uani 1 1 d . . . . .
C115 C -0.41550(10) 0.40790(10) 0.65954(8) 0.0258(4) Uani 1 1 d . . . . .
C116 C -0.35582(14) 0.52539(12) 0.70973(14) 0.0617(8) Uani 1 1 d . . . . .
H11A H -0.325742 0.529457 0.684703 0.092 Uiso 1 1 calc R U . . .
H11B H -0.332788 0.527989 0.749432 0.092 Uiso 1 1 calc R U . . .
H11C H -0.364678 0.562280 0.715171 0.092 Uiso 1 1 calc R U . . .
C117 C -0.43963(10) 0.37765(9) 0.51799(8) 0.0246(4) Uani 1 1 d . . . . .
C118 C -0.45136(10) 0.42989(10) 0.53374(9) 0.0266(4) Uani 1 1 d . . . . .
H118 H -0.472557 0.434428 0.563701 0.032 Uiso 1 1 calc R U . . .
C119 C -0.43136(10) 0.47516(10) 0.50463(9) 0.0300(4) Uani 1 1 d . . . . .
H119 H -0.438904 0.511508 0.515213 0.036 Uiso 1 1 calc R U . . .
C120 C -0.40014(11) 0.46985(10) 0.45977(10) 0.0305(4) Uani 1 1 d . . . . .
C121 C -0.38749(10) 0.41810(10) 0.44590(9) 0.0278(4) Uani 1 1 d . . . . .
H121 H -0.365550 0.414046 0.416446 0.033 Uiso 1 1 calc R U . . .
C122 C -0.40686(10) 0.37159(10) 0.47506(8) 0.0246(4) Uani 1 1 d . . . . .
C123 C -0.40604(10) 0.31022(10) 0.46729(8) 0.0251(4) Uani 1 1 d . . . . .
C124 C -0.38276(10) 0.27707(10) 0.43027(9) 0.0272(4) Uani 1 1 d . . . . .
H124 H -0.361032 0.296057 0.403756 0.033 Uiso 1 1 calc R U . . .
C125 C -0.39110(11) 0.21662(10) 0.43187(9) 0.0300(4) Uani 1 1 d . . . . .
C126 C -0.42000(11) 0.19197(10) 0.47378(9) 0.0313(4) Uani 1 1 d . . . . .
H126 H -0.423995 0.151434 0.476262 0.038 Uiso 1 1 calc R U . . .
C127 C -0.44289(11) 0.22398(10) 0.51158(9) 0.0304(4) Uani 1 1 d . . . . .
H127 H -0.461481 0.206785 0.540222 0.036 Uiso 1 1 calc R U . . .
C128 C -0.43771(10) 0.28209(10) 0.50615(8) 0.0267(4) Uani 1 1 d . . . . .
C129 C -0.38822(14) 0.51718(13) 0.42428(12) 0.0437(6) Uani 1 1 d . . . . .
C130 C -0.35743(17) 0.58940(14) 0.46580(15) 0.0623(8) Uani 1 1 d . . . . .
H13A H -0.313558 0.604654 0.496322 0.093 Uiso 1 1 calc R U . . .
H13B H -0.390144 0.591794 0.486068 0.093 Uiso 1 1 calc R U . . .
H13C H -0.348634 0.618563 0.441928 0.093 Uiso 1 1 calc R U . . .
C131 C -0.46018(15) 0.49179(15) 0.37849(13) 0.0538(7) Uani 1 1 d . . . . .
H13D H -0.454777 0.523325 0.357444 0.081 Uiso 1 1 calc R U . . .
H13E H -0.492922 0.489285 0.400445 0.081 Uiso 1 1 calc R U . . .
H13F H -0.478106 0.446798 0.348782 0.081 Uiso 1 1 calc R U . . .
C132 C -0.34018(15) 0.51599(14) 0.38805(13) 0.0495(6) Uani 1 1 d . . . . .
H13G H -0.362548 0.470782 0.356924 0.074 Uiso 1 1 calc R U . . .
H13H H -0.296192 0.527057 0.415398 0.074 Uiso 1 1 calc R U . . .
H13I H -0.330978 0.549354 0.368573 0.074 Uiso 1 1 calc R U . . .
C133 C -0.37126(12) 0.17626(11) 0.38761(10) 0.0369(5) Uani 1 1 d . . . . .
C137 C -0.58805(10) 0.21831(11) 0.42977(9) 0.0315(4) Uani 1 1 d . . . . .
C138 C -0.58148(11) 0.27509(11) 0.41958(9) 0.0347(5) Uani 1 1 d . . . . .
H138 H -0.580043 0.310021 0.449687 0.042 Uiso 1 1 calc R U . . .
C139 C -0.57707(11) 0.27904(12) 0.36381(10) 0.0392(5) Uani 1 1 d . . . . .
H139 H -0.572275 0.317736 0.356025 0.047 Uiso 1 1 calc R U . . .
C140 C -0.57941(12) 0.22790(13) 0.31816(9) 0.0435(6) Uani 1 1 d . . . . .
C141 C -0.58939(12) 0.17086(12) 0.32845(9) 0.0404(5) Uani 1 1 d . . . . .
H141 H -0.592692 0.135101 0.297779 0.048 Uiso 1 1 calc R U . . .
C142 C -0.59473(11) 0.16524(11) 0.38409(9) 0.0353(5) Uani 1 1 d . . . . .
C143 C -0.60468(11) 0.11277(11) 0.40788(9) 0.0360(5) Uani 1 1 d . . . . .
C144 C -0.61280(13) 0.04960(11) 0.38418(10) 0.0439(6) Uani 1 1 d . . . . .
H144 H -0.615323 0.032718 0.343303 0.053 Uiso 1 1 calc R U . . .
C145 C -0.61721(14) 0.01143(12) 0.41993(11) 0.0473(6) Uani 1 1 d . . . . .
C146 C -0.61224(14) 0.03839(12) 0.48020(11) 0.0464(6) Uani 1 1 d . . . . .
H146 H -0.613973 0.012818 0.505258 0.056 Uiso 1 1 calc R U . . .
C147 C -0.60498(12) 0.10016(11) 0.50474(10) 0.0402(5) Uani 1 1 d . . . . .
H147 H -0.601841 0.117121 0.545809 0.048 Uiso 1 1 calc R U . . .
C148 C -0.60239(11) 0.13684(10) 0.46782(9) 0.0342(5) Uani 1 1 d . . . . .
C149 C -0.56983(17) 0.23794(16) 0.25881(11) 0.0637(8) Uani 1 1 d . . . . .
C150 C -0.4983(2) 0.2987(2) 0.27430(16) 0.1098(17) Uani 1 1 d . . . . .
H15A H -0.495351 0.339239 0.299534 0.165 Uiso 1 1 calc R U . . .
H15B H -0.489771 0.304032 0.236863 0.165 Uiso 1 1 calc R U . . .
H15C H -0.463381 0.292206 0.296585 0.165 Uiso 1 1 calc R U . . .
C151 C -0.5771(2) 0.17698(19) 0.21386(12) 0.0861(12) Uani 1 1 d . . . . .
H15D H -0.540435 0.169697 0.231035 0.129 Uiso 1 1 calc R U . . .
H15E H -0.572887 0.184803 0.176202 0.129 Uiso 1 1 calc R U . . .
H15F H -0.622777 0.136921 0.205213 0.129 Uiso 1 1 calc R U . . .
C152 C -0.6266(3) 0.2489(2) 0.22928(15) 0.1025(14) Uani 1 1 d . . . . .
H15G H -0.672428 0.211073 0.223887 0.154 Uiso 1 1 calc R U . . .
H15H H -0.623845 0.251462 0.189668 0.154 Uiso 1 1 calc R U . . .
H15I H -0.619651 0.291252 0.255416 0.154 Uiso 1 1 calc R U . . .
C153 C -0.62779(18) -0.05906(13) 0.39523(13) 0.0624(8) Uani 1 1 d . . . . .
C154 C -0.5654(2) -0.0584(2) 0.4290(2) 0.1006(13) Uani 1 1 d . . . . .
H15J H -0.523480 -0.024862 0.423883 0.151 Uiso 1 1 calc R U . . .
H15K H -0.572043 -0.103287 0.412764 0.151 Uiso 1 1 calc R U . . .
H15L H -0.560300 -0.046561 0.472189 0.151 Uiso 1 1 calc R U . . .
C155 C -0.6377(3) -0.08126(18) 0.32752(16) 0.1047(15) Uani 1 1 d . . . . .
H15M H -0.678952 -0.083058 0.305222 0.157 Uiso 1 1 calc R U . . .
H15N H -0.643964 -0.126182 0.313235 0.157 Uiso 1 1 calc R U . . .
H15O H -0.596599 -0.048769 0.320648 0.157 Uiso 1 1 calc R U . . .
C156 C -0.6938(2) -0.11084(16) 0.4029(2) 0.1080(15) Uani 1 1 d . . . . .
H15P H -0.689509 -0.098116 0.445963 0.162 Uiso 1 1 calc R U . . .
H15Q H -0.700070 -0.155734 0.387998 0.162 Uiso 1 1 calc R U . . .
H15R H -0.734076 -0.111858 0.379747 0.162 Uiso 1 1 calc R U . . .
C157 C -0.73498(11) 0.16870(10) 0.49261(8) 0.0313(4) Uani 1 1 d . . . . .
C158 C -0.72814(11) 0.21397(11) 0.46431(9) 0.0328(5) Uani 1 1 d . . . . .
H158 H -0.685734 0.256267 0.477153 0.039 Uiso 1 1 calc R U . . .
C159 C -0.78499(12) 0.19613(11) 0.41640(9) 0.0380(5) Uani 1 1 d . . . . .
H159 H -0.780375 0.226664 0.396083 0.046 Uiso 1 1 calc R U . . .
C160 C -0.84859(13) 0.13497(13) 0.39708(10) 0.0441(6) Uani 1 1 d . . . . .
C161 C -0.85392(12) 0.09058(12) 0.42633(10) 0.0428(6) Uani 1 1 d . . . . .
H161 H -0.896472 0.048497 0.413889 0.051 Uiso 1 1 calc R U . . .
C162 C -0.79737(12) 0.10699(11) 0.47398(9) 0.0368(5) Uani 1 1 d . . . . .
C163 C -0.78787(12) 0.07307(11) 0.51364(9) 0.0377(5) Uani 1 1 d . . . . .
C164 C -0.82970(13) 0.00890(12) 0.51438(10) 0.0508(7) Uani 1 1 d . . . . .
H164 H -0.875000 -0.021082 0.485227 0.061 Uiso 1 1 calc R U . . .
C165 C -0.80529(14) -0.01109(12) 0.55747(11) 0.0517(7) Uani 1 1 d . . . . .
C166 C -0.73875(13) 0.03496(11) 0.60085(10) 0.0409(5) Uani 1 1 d . . . . .
H166 H -0.722460 0.021515 0.631122 0.049 Uiso 1 1 calc R U . . .
C167 C -0.69653(11) 0.09815(10) 0.60136(9) 0.0341(5) Uani 1 1 d . . . . .
H167 H -0.651820 0.128479 0.631341 0.041 Uiso 1 1 calc R U . . .
C168 C -0.72126(11) 0.11656(10) 0.55648(9) 0.0318(4) Uani 1 1 d . . . . .
C169 C -0.91320(14) 0.11783(16) 0.34665(13) 0.0595(7) Uani 1 1 d . . . . .
C170 C -0.89779(16) 0.16802(17) 0.31624(14) 0.0667(8) Uani 1 1 d . . . . .
H17A H -0.879401 0.212870 0.346443 0.100 Uiso 1 1 calc R U . . .
H17B H -0.940622 0.154676 0.285425 0.100 Uiso 1 1 calc R U . . .
H17C H -0.863217 0.169501 0.296869 0.100 Uiso 1 1 calc R U . . .
C171 C -0.94652(18) 0.04803(17) 0.30131(16) 0.0812(11) Uani 1 1 d . . . . .
H17D H -0.913089 0.044822 0.282490 0.122 Uiso 1 1 calc R U . . .
H17E H -0.987277 0.038001 0.270001 0.122 Uiso 1 1 calc R U . . .
H17F H -0.961091 0.015401 0.321656 0.122 Uiso 1 1 calc R U . . .
C172 C -0.9673(2) 0.1194(2) 0.37712(19) 0.0947(13) Uani 1 1 d . . . . .
H17G H -0.980130 0.086151 0.396908 0.142 Uiso 1 1 calc R U . . .
H17H H -1.008882 0.108308 0.346160 0.142 Uiso 1 1 calc R U . . .
H17I H -0.946817 0.164682 0.407446 0.142 Uiso 1 1 calc R U . . .
C173 C -0.84780(19) -0.08178(15) 0.55894(14) 0.0852(13) Uani 1 1 d . . . . .
C174 C -0.9178(3) -0.1239(2) 0.5076(2) 0.188(4) Uani 1 1 d . . . . .
H17J H -0.943820 -0.101142 0.511597 0.282 Uiso 1 1 calc R U . . .
H17K H -0.944669 -0.168718 0.509805 0.282 Uiso 1 1 calc R U . . .
H17L H -0.909940 -0.128968 0.468428 0.282 Uiso 1 1 calc R U . . .
C175 C -0.86042(17) -0.07591(18) 0.61954(16) 0.0825(11) Uani 1 1 d . . . . .
H17M H -0.815645 -0.048531 0.652592 0.124 Uiso 1 1 calc R U . . .
H17N H -0.886299 -0.121163 0.621096 0.124 Uiso 1 1 calc R U . . .
H17O H -0.887441 -0.054271 0.623966 0.124 Uiso 1 1 calc R U . . .
C176 C -0.8066(3) -0.11659(18) 0.5529(2) 0.132(2) Uani 1 1 d . . . . .
H17P H -0.795680 -0.118566 0.515160 0.198 Uiso 1 1 calc R U . . .
H17Q H -0.834381 -0.162613 0.552292 0.198 Uiso 1 1 calc R U . . .
H17R H -0.763217 -0.090908 0.587496 0.198 Uiso 1 1 calc R U . . .
C177 C -0.70100(10) 0.25881(9) 0.66324(8) 0.0256(4) Uani 1 1 d . . . . .
C178 C -0.73283(11) 0.27290(10) 0.61874(8) 0.0306(4) Uani 1 1 d . . . . .
H178 H -0.718526 0.275800 0.584253 0.037 Uiso 1 1 calc R U . . .
C179 C -0.78587(11) 0.28252(11) 0.62641(9) 0.0333(5) Uani 1 1 d . . . . .
H179 H -0.808002 0.292449 0.596393 0.040 Uiso 1 1 calc R U . . .
C180 C -0.80884(10) 0.27837(10) 0.67634(9) 0.0307(4) Uani 1 1 d . . . . .
C181 C -0.77602(10) 0.26432(10) 0.72020(9) 0.0273(4) Uani 1 1 d . . . . .
H181 H -0.790546 0.261277 0.754559 0.033 Uiso 1 1 calc R U . . .
C182 C -0.72217(9) 0.25472(9) 0.71412(8) 0.0246(4) Uani 1 1 d . . . . .
C183 C -0.67594(9) 0.24362(9) 0.75263(8) 0.0242(4) Uani 1 1 d . . . . .
C184 C -0.66943(9) 0.23822(9) 0.80961(8) 0.0231(4) Uani 1 1 d . . . . .
H184 H -0.700795 0.240525 0.829727 0.028 Uiso 1 1 calc R U . . .
C185 C -0.61762(9) 0.22955(9) 0.83700(8) 0.0230(4) Uani 1 1 d . . . . .
C186 C -0.57460(9) 0.22297(9) 0.80434(8) 0.0249(4) Uani 1 1 d . . . . .
H186 H -0.540366 0.214726 0.821848 0.030 Uiso 1 1 calc R U . . .
C187 C -0.57996(10) 0.22796(9) 0.74798(8) 0.0259(4) Uani 1 1 d . . . . .
H187 H -0.550569 0.222818 0.726636 0.031 Uiso 1 1 calc R U . . .
C188 C -0.62960(9) 0.24072(9) 0.72356(8) 0.0241(4) Uani 1 1 d . . . . .
C189 C -0.86798(12) 0.29065(12) 0.68112(10) 0.0375(5) Uani 1 1 d . . . . .
C190 C -0.93129(13) 0.24273(16) 0.62313(12) 0.0574(7) Uani 1 1 d . . . . .
H19A H -0.917502 0.249072 0.587722 0.086 Uiso 1 1 calc R U . . .
H19B H -0.967881 0.252756 0.624808 0.086 Uiso 1 1 calc R U . . .
H19C H -0.948876 0.195779 0.619849 0.086 Uiso 1 1 calc R U . . .
C191 C -0.89033(12) 0.27840(14) 0.73504(11) 0.0445(6) Uani 1 1 d . . . . .
H19D H -0.906106 0.231600 0.731256 0.067 Uiso 1 1 calc R U . . .
H19E H -0.928465 0.286219 0.736046 0.067 Uiso 1 1 calc R U . . .
H19F H -0.850839 0.309483 0.772605 0.067 Uiso 1 1 calc R U . . .
C192 C -0.84336(15) 0.36366(14) 0.68778(12) 0.0506(6) Uani 1 1 d . . . . .
H19G H -0.802927 0.394419 0.724732 0.076 Uiso 1 1 calc R U . . .
H19H H -0.880986 0.371864 0.690410 0.076 Uiso 1 1 calc R U . . .
H19I H -0.830335 0.371632 0.652482 0.076 Uiso 1 1 calc R U . . .
C193 C -0.60421(10) 0.23231(10) 0.90264(8) 0.0260(4) Uani 1 1 d . . . . .
C194 C -0.57176(14) 0.19141(14) 0.91480(11) 0.0454(6) Uani 1 1 d . . . . .
H19J H -0.602749 0.144126 0.887138 0.068 Uiso 1 1 calc R U . . .
H19K H -0.565082 0.193727 0.956841 0.068 Uiso 1 1 calc R U . . .
H19L H -0.526667 0.210167 0.908218 0.068 Uiso 1 1 calc R U . . .
C195 C -0.67055(12) 0.20544(14) 0.91841(10) 0.0423(6) Uani 1 1 d . . . . .
H19M H -0.688487 0.235327 0.917499 0.064 Uiso 1 1 calc R U . . .
H19N H -0.660807 0.203788 0.959105 0.064 Uiso 1 1 calc R U . . .
H19O H -0.705322 0.159820 0.888821 0.064 Uiso 1 1 calc R U . . .
C196 C -0.55287(14) 0.30594(12) 0.94426(10) 0.0481(6) Uani 1 1 d . . . . .
H19P H -0.510007 0.323263 0.933907 0.072 Uiso 1 1 calc R U . . .
H19Q H -0.542066 0.308984 0.986526 0.072 Uiso 1 1 calc R U . . .
H19R H -0.573520 0.332930 0.939108 0.072 Uiso 1 1 calc R U . . .
C197 C -0.53563(9) 0.39450(9) 0.75782(8) 0.0234(4) Uani 1 1 d . . . . .
C198 C -0.58547(10) 0.40811(10) 0.73598(8) 0.0270(4) Uani 1 1 d . . . . .
H198 H -0.603639 0.398247 0.693877 0.032 Uiso 1 1 calc R U . . .
C199 C -0.60788(10) 0.43646(10) 0.77732(9) 0.0278(4) Uani 1 1 d . . . . .
H199 H -0.642401 0.445738 0.762919 0.033 Uiso 1 1 calc R U . . .
C200 C -0.58162(10) 0.45232(10) 0.84033(8) 0.0268(4) Uani 1 1 d . . . . .
C201 C -0.52980(9) 0.44084(9) 0.86134(8) 0.0238(4) Uani 1 1 d . . . . .
H201 H -0.510454 0.452146 0.903578 0.029 Uiso 1 1 calc R U . . .
C202 C -0.50596(9) 0.41253(9) 0.82024(8) 0.0231(4) Uani 1 1 d . . . . .
C203 C -0.45488(9) 0.39362(9) 0.82776(8) 0.0239(4) Uani 1 1 d . . . . .
C204 C -0.41310(9) 0.39539(9) 0.87850(8) 0.0252(4) Uani 1 1 d . . . . .
H204 H -0.411511 0.416667 0.917976 0.030 Uiso 1 1 calc R U . . .
C205 C -0.37388(10) 0.36608(10) 0.87127(8) 0.0279(4) Uani 1 1 d . . . . .
C206 C -0.37646(10) 0.33643(10) 0.81209(9) 0.0277(4) Uani 1 1 d . . . . .
H206 H -0.349684 0.316204 0.806942 0.033 Uiso 1 1 calc R U . . .
C207 C -0.41635(10) 0.33544(10) 0.76098(8) 0.0270(4) Uani 1 1 d . . . . .
H207 H -0.416441 0.315955 0.721600 0.032 Uiso 1 1 calc R U . . .
C208 C -0.45585(9) 0.36386(9) 0.76960(8) 0.0249(4) Uani 1 1 d . . . . .
C209 C -0.61350(11) 0.47863(12) 0.88264(9) 0.0348(5) Uani 1 1 d . . . . .
C210 C -0.68896(12) 0.42149(17) 0.86787(11) 0.0614(8) Uani 1 1 d . . . . .
H21A H -0.715649 0.408985 0.825737 0.092 Uiso 1 1 calc R U . . .
H21B H -0.709954 0.436963 0.895132 0.092 Uiso 1 1 calc R U . . .
H21C H -0.689412 0.382052 0.873304 0.092 Uiso 1 1 calc R U . . .
C211 C -0.57513(11) 0.49858(12) 0.94947(9) 0.0358(5) Uani 1 1 d . . . . .
H21D H -0.577769 0.458922 0.956416 0.054 Uiso 1 1 calc R U . . .
H21E H -0.596790 0.515600 0.974805 0.054 Uiso 1 1 calc R U . . .
H21F H -0.526246 0.533993 0.960041 0.054 Uiso 1 1 calc R U . . .
C212 C -0.6104(2) 0.54093(17) 0.87476(12) 0.0674(9) Uani 1 1 d . . . . .
H21G H -0.562128 0.575238 0.881485 0.101 Uiso 1 1 calc R U . . .
H21H H -0.627605 0.559232 0.904194 0.101 Uiso 1 1 calc R U . . .
H21I H -0.639390 0.528501 0.833539 0.101 Uiso 1 1 calc R U . . .
C213 C -0.32880(10) 0.36397(11) 0.92496(9) 0.0312(4) Uani 1 1 d . . . . .
C214 C -0.35397(12) 0.29060(12) 0.91715(10) 0.0385(5) Uani 1 1 d . . . . .
H21J H -0.401748 0.267895 0.917961 0.058 Uiso 1 1 calc R U . . .
H21K H -0.323562 0.289302 0.950244 0.058 Uiso 1 1 calc R U . . .
H21L H -0.352795 0.267429 0.878220 0.058 Uiso 1 1 calc R U . . .
C215 C -0.33198(12) 0.39858(13) 0.98596(9) 0.0403(5) Uani 1 1 d . . . . .
H21M H -0.312622 0.446743 0.993335 0.060 Uiso 1 1 calc R U . . .
H21N H -0.304827 0.393669 1.018608 0.060 Uiso 1 1 calc R U . . .
H21O H -0.380503 0.377407 0.984871 0.060 Uiso 1 1 calc R U . . .
C216 C -0.25304(11) 0.40085(12) 0.92726(10) 0.0367(5) Uani 1 1 d . . . . .
H21P H -0.249115 0.377973 0.889759 0.055 Uiso 1 1 calc R U . . .
H21Q H -0.223911 0.400530 0.962054 0.055 Uiso 1 1 calc R U . . .
H21R H -0.237468 0.447714 0.931445 0.055 Uiso 1 1 calc R U . . .
C134 C -0.3865(3) 0.1103(2) 0.3906(2) 0.0487(14) Uani 0.522(5) 1 d . . P A 1
H13J H -0.372384 0.088946 0.360176 0.073 Uiso 0.522(5) 1 calc R U P A 1
H13K H -0.436593 0.081051 0.382356 0.073 Uiso 0.522(5) 1 calc R U P A 1
H13L H -0.360815 0.117088 0.431085 0.073 Uiso 0.522(5) 1 calc R U P A 1
C135 C -0.2918(3) 0.2211(3) 0.3957(3) 0.0490(14) Uani 0.522(5) 1 d . . P A 1
H13M H -0.263417 0.230180 0.435988 0.074 Uiso 0.522(5) 1 calc R U P A 1
H13N H -0.282133 0.263934 0.391465 0.074 Uiso 0.522(5) 1 calc R U P A 1
H13O H -0.280592 0.196943 0.364554 0.074 Uiso 0.522(5) 1 calc R U P A 1
C136 C -0.4115(3) 0.1637(3) 0.3205(2) 0.0521(15) Uani 0.522(5) 1 d . . P A 1
H13P H -0.395819 0.207243 0.315458 0.078 Uiso 0.522(5) 1 calc R U P A 1
H13Q H -0.461690 0.140233 0.313586 0.078 Uiso 0.522(5) 1 calc R U P A 1
H13R H -0.401796 0.135885 0.291140 0.078 Uiso 0.522(5) 1 calc R U P A 1
C217 C -0.3356(4) 0.2111(3) 0.3527(3) 0.066(2) Uani 0.478(5) 1 d . . P A 2
H21S H -0.365557 0.220950 0.327907 0.099 Uiso 0.478(5) 1 calc R U P A 2
H21T H -0.323896 0.182773 0.326299 0.099 Uiso 0.478(5) 1 calc R U P A 2
H21U H -0.292844 0.253527 0.379941 0.099 Uiso 0.478(5) 1 calc R U P A 2
C218 C -0.4393(3) 0.1087(3) 0.3472(3) 0.0587(18) Uani 0.478(5) 1 d . . P A 2
H21V H -0.472355 0.117846 0.325824 0.088 Uiso 0.478(5) 1 calc R U P A 2
H21W H -0.459514 0.083764 0.372517 0.088 Uiso 0.478(5) 1 calc R U P A 2
H21X H -0.429187 0.081608 0.317523 0.088 Uiso 0.478(5) 1 calc R U P A 2
C219 C -0.3263(3) 0.1566(3) 0.4268(3) 0.0586(18) Uani 0.478(5) 1 d . . P A 2
H21Y H -0.315722 0.127480 0.399883 0.088 Uiso 0.478(5) 1 calc R U P A 2
H H -0.352527 0.132301 0.449986 0.088 Uiso 0.478(5) 1 calc R U P A 2
HA H -0.282769 0.197752 0.454814 0.088 Uiso 0.478(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
O1 C7 1.205(2) . ?
O2 C7 1.324(2) . ?
O2 C8 1.439(2) . ?
N1 C2 1.412(2) . ?
N1 C9 1.395(2) . ?
N1 C20 1.394(2) . ?
N2 C3 1.420(2) . ?
N2 C29 1.406(2) . ?
N2 C40 1.400(2) . ?
N3 C4 1.413(2) . ?
N3 C49 1.407(2) . ?
N3 C60 1.399(2) . ?
N4 C5 1.412(2) . ?
N4 C69 1.401(2) . ?
N4 C80 1.401(2) . ?
N5 C6 1.415(2) . ?
N5 C89 1.400(2) . ?
N5 C100 1.394(2) . ?
C1 C2 1.397(2) . ?
C1 C6 1.387(3) . ?
C1 C7 1.502(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.399(3) . ?
C4 C5 1.413(2) . ?
C5 C6 1.393(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.382(3) . ?
C9 C14 1.398(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(3) . ?
C12 C13 1.382(3) . ?
C12 C21 1.531(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(3) . ?
C14 C15 1.447(3) . ?
C15 C16 1.396(3) . ?
C15 C20 1.395(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 C18 1.404(3) . ?
C17 C25 1.536(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C21 C22 1.540(3) . ?
C21 C23 1.531(3) . ?
C21 C24 1.520(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.525(3) . ?
C25 C27 1.536(3) . ?
C25 C28 1.522(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.380(3) . ?
C29 C34 1.397(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(3) . ?
C32 C33 1.385(3) . ?
C32 C41 1.531(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(3) . ?
C34 C35 1.443(3) . ?
C35 C36 1.389(3) . ?
C35 C40 1.401(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(3) . ?
C37 C38 1.405(3) . ?
C37 C45 1.531(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(3) . ?
C41 C42 1.535(3) . ?
C41 C43 1.529(3) . ?
C41 C44 1.520(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.552(4) . ?
C45 C47 1.533(3) . ?
C45 C48 1.508(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.377(3) . ?
C49 C54 1.392(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.395(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.393(3) . ?
C52 C53 1.388(3) . ?
C52 C61 1.533(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.397(3) . ?
C54 C55 1.437(3) . ?
C55 C56 1.394(3) . ?
C55 C60 1.397(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(3) . ?
C57 C58 1.406(3) . ?
C57 C65 1.532(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(3) . ?
C61 C62 1.519(4) . ?
C61 C63 1.502(5) . ?
C61 C64 1.533(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.519(4) . ?
C65 C67 1.532(4) . ?
C65 C68 1.517(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.378(3) . ?
C69 C74 1.402(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.382(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.399(3) . ?
C72 C73 1.380(3) . ?
C72 C81 1.536(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.389(3) . ?
C74 C75 1.446(3) . ?
C75 C76 1.384(3) . ?
C75 C80 1.393(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.396(3) . ?
C77 C78 1.397(3) . ?
C77 C85 1.521(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.380(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.385(3) . ?
C81 C82 1.480(4) . ?
C81 C83 1.501(4) . ?
C81 C84 1.540(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.524(3) . ?
C85 C87 1.533(3) . ?
C85 C88 1.531(3) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.381(3) . ?
C89 C94 1.402(2) . ?
C90 H90 0.9500 . ?
C90 C91 1.383(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.409(3) . ?
C92 C93 1.380(3) . ?
C92 C101 1.532(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.394(3) . ?
C94 C95 1.439(3) . ?
C95 C96 1.390(3) . ?
C95 C100 1.406(3) . ?
C96 H96 0.9500 . ?
C96 C97 1.370(3) . ?
C97 C98 1.414(3) . ?
C97 C105 1.534(3) . ?
C98 H98 0.9500 . ?
C98 C99 1.384(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.375(3) . ?
C101 C102 1.516(4) . ?
C101 C103 1.537(3) . ?
C101 C104 1.528(3) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C106 1.548(4) . ?
C105 C107 1.492(4) . ?
C105 C108 1.509(4) . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
O3 C115 1.191(2) . ?
O4 C115 1.328(2) . ?
O4 C116 1.443(3) . ?
N6 C110 1.420(2) . ?
N6 C117 1.391(2) . ?
N6 C128 1.402(2) . ?
N7 C111 1.416(2) . ?
N7 C137 1.398(3) . ?
N7 C148 1.411(3) . ?
N8 C112 1.407(2) . ?
N8 C157 1.406(3) . ?
N8 C168 1.392(3) . ?
N9 C113 1.412(2) . ?
N9 C177 1.397(2) . ?
N9 C188 1.404(2) . ?
N10 C114 1.423(2) . ?
N10 C197 1.394(2) . ?
N10 C208 1.407(2) . ?
C109 C110 1.396(3) . ?
C109 C114 1.393(3) . ?
C109 C115 1.494(3) . ?
C110 C111 1.395(3) . ?
C111 C112 1.400(3) . ?
C112 C113 1.408(3) . ?
C113 C114 1.399(3) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 C118 1.380(3) . ?
C117 C122 1.398(3) . ?
C118 H118 0.9500 . ?
C118 C119 1.376(3) . ?
C119 H119 0.9500 . ?
C119 C120 1.409(3) . ?
C120 C121 1.380(3) . ?
C120 C129 1.532(3) . ?
C121 H121 0.9500 . ?
C121 C122 1.398(3) . ?
C122 C123 1.447(3) . ?
C123 C124 1.390(3) . ?
C123 C128 1.393(3) . ?
C124 H124 0.9500 . ?
C124 C125 1.381(3) . ?
C125 C126 1.401(3) . ?
C125 C133 1.537(3) . ?
C126 H126 0.9500 . ?
C126 C127 1.378(3) . ?
C127 H127 0.9500 . ?
C127 C128 1.382(3) . ?
C129 C130 1.512(4) . ?
C129 C131 1.558(4) . ?
C129 C132 1.527(3) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 C134 1.474(5) . ?
C133 C135 1.575(5) . ?
C133 C136 1.594(5) . ?
C133 C217 1.418(6) . ?
C133 C218 1.543(6) . ?
C133 C219 1.582(6) . ?
C137 C138 1.384(3) . ?
C137 C142 1.393(3) . ?
C138 H138 0.9500 . ?
C138 C139 1.385(3) . ?
C139 H139 0.9500 . ?
C139 C140 1.409(3) . ?
C140 C141 1.368(3) . ?
C140 C149 1.539(3) . ?
C141 H141 0.9500 . ?
C141 C142 1.397(3) . ?
C142 C143 1.444(3) . ?
C143 C144 1.393(3) . ?
C143 C148 1.401(3) . ?
C144 H144 0.9500 . ?
C144 C145 1.381(4) . ?
C145 C146 1.400(3) . ?
C145 C153 1.534(3) . ?
C146 H146 0.9500 . ?
C146 C147 1.373(3) . ?
C147 H147 0.9500 . ?
C147 C148 1.381(3) . ?
C149 C150 1.505(5) . ?
C149 C151 1.512(5) . ?
C149 C152 1.535(5) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C153 C154 1.509(5) . ?
C153 C155 1.527(4) . ?
C153 C156 1.529(5) . ?
C154 H15J 0.9800 . ?
C154 H15K 0.9800 . ?
C154 H15L 0.9800 . ?
C155 H15M 0.9800 . ?
C155 H15N 0.9800 . ?
C155 H15O 0.9800 . ?
C156 H15P 0.9800 . ?
C156 H15Q 0.9800 . ?
C156 H15R 0.9800 . ?
C157 C158 1.377(3) . ?
C157 C162 1.392(3) . ?
C158 H158 0.9500 . ?
C158 C159 1.392(3) . ?
C159 H159 0.9500 . ?
C159 C160 1.397(3) . ?
C160 C161 1.381(3) . ?
C160 C169 1.553(3) . ?
C161 H161 0.9500 . ?
C161 C162 1.395(3) . ?
C162 C163 1.442(3) . ?
C163 C164 1.392(3) . ?
C163 C168 1.396(3) . ?
C164 H164 0.9500 . ?
C164 C165 1.379(4) . ?
C165 C166 1.405(3) . ?
C165 C173 1.527(4) . ?
C166 H166 0.9500 . ?
C166 C167 1.364(3) . ?
C167 H167 0.9500 . ?
C167 C168 1.389(3) . ?
C169 C170 1.491(4) . ?
C169 C171 1.491(4) . ?
C169 C172 1.559(5) . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 H17G 0.9800 . ?
C172 H17H 0.9800 . ?
C172 H17I 0.9800 . ?
C173 C174 1.530(5) . ?
C173 C175 1.522(5) . ?
C173 C176 1.528(7) . ?
C174 H17J 0.9800 . ?
C174 H17K 0.9800 . ?
C174 H17L 0.9800 . ?
C175 H17M 0.9800 . ?
C175 H17N 0.9800 . ?
C175 H17O 0.9800 . ?
C176 H17P 0.9800 . ?
C176 H17Q 0.9800 . ?
C176 H17R 0.9800 . ?
C177 C178 1.387(3) . ?
C177 C182 1.402(3) . ?
C178 H178 0.9500 . ?
C178 C179 1.375(3) . ?
C179 H179 0.9500 . ?
C179 C180 1.400(3) . ?
C180 C181 1.386(3) . ?
C180 C189 1.534(3) . ?
C181 H181 0.9500 . ?
C181 C182 1.384(3) . ?
C182 C183 1.446(3) . ?
C183 C184 1.396(3) . ?
C183 C188 1.390(3) . ?
C184 H184 0.9500 . ?
C184 C185 1.383(3) . ?
C185 C186 1.406(3) . ?
C185 C193 1.534(3) . ?
C186 H186 0.9500 . ?
C186 C187 1.379(3) . ?
C187 H187 0.9500 . ?
C187 C188 1.383(3) . ?
C189 C190 1.536(3) . ?
C189 C191 1.519(3) . ?
C189 C192 1.525(3) . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C191 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C191 H19F 0.9800 . ?
C192 H19G 0.9800 . ?
C192 H19H 0.9800 . ?
C192 H19I 0.9800 . ?
C193 C194 1.529(3) . ?
C193 C195 1.514(3) . ?
C193 C196 1.524(3) . ?
C194 H19J 0.9800 . ?
C194 H19K 0.9800 . ?
C194 H19L 0.9800 . ?
C195 H19M 0.9800 . ?
C195 H19N 0.9800 . ?
C195 H19O 0.9800 . ?
C196 H19P 0.9800 . ?
C196 H19Q 0.9800 . ?
C196 H19R 0.9800 . ?
C197 C198 1.382(3) . ?
C197 C202 1.402(3) . ?
C198 H198 0.9500 . ?
C198 C199 1.377(3) . ?
C199 H199 0.9500 . ?
C199 C200 1.414(3) . ?
C200 C201 1.381(3) . ?
C200 C209 1.533(3) . ?
C201 H201 0.9500 . ?
C201 C202 1.397(3) . ?
C202 C203 1.439(3) . ?
C203 C204 1.393(3) . ?
C203 C208 1.402(2) . ?
C204 H204 0.9500 . ?
C204 C205 1.385(3) . ?
C205 C206 1.408(3) . ?
C205 C213 1.535(3) . ?
C206 H206 0.9500 . ?
C206 C207 1.387(3) . ?
C207 H207 0.9500 . ?
C207 C208 1.379(3) . ?
C209 C210 1.536(3) . ?
C209 C211 1.529(3) . ?
C209 C212 1.520(4) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C212 H21G 0.9800 . ?
C212 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
C213 C214 1.524(3) . ?
C213 C215 1.536(3) . ?
C213 C216 1.527(3) . ?
C214 H21J 0.9800 . ?
C214 H21K 0.9800 . ?
C214 H21L 0.9800 . ?
C215 H21M 0.9800 . ?
C215 H21N 0.9800 . ?
C215 H21O 0.9800 . ?
C216 H21P 0.9800 . ?
C216 H21Q 0.9800 . ?
C216 H21R 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C135 H13M 0.9800 . ?
C135 H13N 0.9800 . ?
C135 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C136 H13R 0.9800 . ?
C217 H21S 0.9800 . ?
C217 H21T 0.9800 . ?
C217 H21U 0.9800 . ?
C218 H21V 0.9800 . ?
C218 H21W 0.9800 . ?
C218 H21X 0.9800 . ?
C219 H21Y 0.9800 . ?
C219 H 0.9800 . ?
C219 HA 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
C7 O2 C8 115.33(16) . . ?
C9 N1 C2 126.08(15) . . ?
C20 N1 C2 125.29(15) . . ?
C20 N1 C9 108.17(15) . . ?
C29 N2 C3 123.72(14) . . ?
C40 N2 C3 125.24(15) . . ?
C40 N2 C29 107.55(14) . . ?
C49 N3 C4 125.59(15) . . ?
C60 N3 C4 124.98(15) . . ?
C60 N3 C49 107.61(16) . . ?
C69 N4 C5 125.11(16) . . ?
C69 N4 C80 107.69(15) . . ?
C80 N4 C5 125.04(15) . . ?
C89 N5 C6 126.56(15) . . ?
C100 N5 C6 124.70(15) . . ?
C100 N5 C89 108.56(14) . . ?
C2 C1 C7 120.25(17) . . ?
C6 C1 C2 120.09(17) . . ?
C6 C1 C7 119.52(16) . . ?
C1 C2 N1 119.42(17) . . ?
C3 C2 N1 120.34(15) . . ?
C3 C2 C1 120.24(17) . . ?
C2 C3 N2 120.54(16) . . ?
C2 C3 C4 119.83(16) . . ?
C4 C3 N2 119.62(17) . . ?
C3 C4 N3 119.47(15) . . ?
C3 C4 C5 119.77(17) . . ?
C5 C4 N3 120.76(17) . . ?
N4 C5 C4 120.81(17) . . ?
C6 C5 N4 119.62(16) . . ?
C6 C5 C4 119.56(17) . . ?
C1 C6 N5 119.16(17) . . ?
C1 C6 C5 120.49(16) . . ?
C5 C6 N5 120.35(16) . . ?
O1 C7 O2 125.09(18) . . ?
O1 C7 C1 123.44(18) . . ?
O2 C7 C1 111.46(15) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C14 108.82(15) . . ?
C10 C9 N1 129.81(17) . . ?
C10 C9 C14 121.29(17) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.71(18) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 122.92(18) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C21 118.92(17) . . ?
C13 C12 C11 118.06(17) . . ?
C13 C12 C21 123.01(18) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.54(18) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C15 107.01(16) . . ?
C13 C14 C9 119.46(17) . . ?
C13 C14 C15 133.52(18) . . ?
C16 C15 C14 133.94(18) . . ?
C20 C15 C14 106.81(16) . . ?
C20 C15 C16 119.25(17) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.26(18) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 118.37(17) . . ?
C16 C17 C25 122.76(18) . . ?
C18 C17 C25 118.87(17) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.89(18) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 121.3 . . ?
C18 C19 C20 117.44(17) . . ?
C20 C19 H19 121.3 . . ?
N1 C20 C15 109.11(16) . . ?
C19 C20 N1 129.22(17) . . ?
C19 C20 C15 121.63(17) . . ?
C12 C21 C22 110.34(17) . . ?
C23 C21 C12 108.80(17) . . ?
C23 C21 C22 109.13(18) . . ?
C24 C21 C12 111.63(17) . . ?
C24 C21 C22 108.44(18) . . ?
C24 C21 C23 108.46(19) . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C27 108.82(19) . . ?
C26 C25 C17 109.46(18) . . ?
C26 C25 C27 110.4(2) . . ?
C28 C25 C17 112.24(17) . . ?
C28 C25 C26 108.8(2) . . ?
C28 C25 C27 107.09(19) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 129.86(16) . . ?
C30 C29 C34 120.92(16) . . ?
C34 C29 N2 109.14(16) . . ?
C29 C30 H30 121.2 . . ?
C29 C30 C31 117.65(17) . . ?
C31 C30 H30 121.2 . . ?
C30 C31 H31 118.5 . . ?
C30 C31 C32 123.07(18) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C41 119.59(17) . . ?
C33 C32 C31 118.18(17) . . ?
C33 C32 C41 122.23(17) . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.76(17) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C35 107.07(15) . . ?
C33 C34 C29 120.40(17) . . ?
C33 C34 C35 132.49(17) . . ?
C36 C35 C34 132.87(17) . . ?
C36 C35 C40 120.07(17) . . ?
C40 C35 C34 107.03(16) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.08(17) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 118.28(17) . . ?
C36 C37 C45 120.51(18) . . ?
C38 C37 C45 121.05(18) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.88(17) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 H39 121.3 . . ?
C40 C39 C38 117.44(17) . . ?
C40 C39 H39 121.3 . . ?
N2 C40 C35 109.20(15) . . ?
C39 C40 N2 129.61(16) . . ?
C39 C40 C35 121.16(16) . . ?
C32 C41 C42 109.25(18) . . ?
C43 C41 C32 111.97(17) . . ?
C43 C41 C42 108.0(2) . . ?
C44 C41 C32 109.59(18) . . ?
C44 C41 C42 109.39(18) . . ?
C44 C41 C43 108.7(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 C46 107.4(2) . . ?
C37 C45 C47 111.08(19) . . ?
C47 C45 C46 108.4(2) . . ?
C48 C45 C37 112.3(2) . . ?
C48 C45 C46 106.6(3) . . ?
C48 C45 C47 110.9(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N3 129.81(18) . . ?
C50 C49 C54 121.17(19) . . ?
C54 C49 N3 108.96(17) . . ?
C49 C50 H50 121.0 . . ?
C49 C50 C51 117.9(2) . . ?
C51 C50 H50 121.0 . . ?
C50 C51 H51 118.6 . . ?
C52 C51 C50 122.8(2) . . ?
C52 C51 H51 118.6 . . ?
C51 C52 C61 122.3(2) . . ?
C53 C52 C51 117.7(2) . . ?
C53 C52 C61 119.9(2) . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(2) . . ?
C54 C53 H53 119.6 . . ?
C49 C54 C53 119.5(2) . . ?
C49 C54 C55 107.24(18) . . ?
C53 C54 C55 133.3(2) . . ?
C56 C55 C54 132.8(2) . . ?
C56 C55 C60 119.90(19) . . ?
C60 C55 C54 107.27(18) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(2) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C58 118.4(2) . . ?
C56 C57 C65 122.8(2) . . ?
C58 C57 C65 118.8(2) . . ?
C57 C58 H58 118.6 . . ?
C59 C58 C57 122.8(2) . . ?
C59 C58 H58 118.6 . . ?
C58 C59 H59 121.3 . . ?
C58 C59 C60 117.4(2) . . ?
C60 C59 H59 121.3 . . ?
C55 C60 N3 108.91(17) . . ?
C59 C60 N3 129.72(18) . . ?
C59 C60 C55 121.28(18) . . ?
C52 C61 C64 109.7(2) . . ?
C62 C61 C52 112.3(2) . . ?
C62 C61 C64 104.7(3) . . ?
C63 C61 C52 107.7(2) . . ?
C63 C61 C62 108.3(3) . . ?
C63 C61 C64 114.2(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C57 C65 C67 111.8(2) . . ?
C66 C65 C57 109.3(2) . . ?
C66 C65 C67 107.4(2) . . ?
C68 C65 C57 109.65(19) . . ?
C68 C65 C66 110.9(2) . . ?
C68 C65 C67 107.9(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N4 C69 C74 109.17(16) . . ?
C70 C69 N4 130.00(18) . . ?
C70 C69 C74 120.78(17) . . ?
C69 C70 H70 121.1 . . ?
C69 C70 C71 117.88(18) . . ?
C71 C70 H70 121.1 . . ?
C70 C71 H71 118.5 . . ?
C70 C71 C72 122.93(18) . . ?
C72 C71 H71 118.5 . . ?
C71 C72 C81 119.68(18) . . ?
C73 C72 C71 118.09(18) . . ?
C73 C72 C81 122.24(19) . . ?
C72 C73 H73 119.8 . . ?
C72 C73 C74 120.37(19) . . ?
C74 C73 H73 119.8 . . ?
C69 C74 C75 106.64(16) . . ?
C73 C74 C69 119.96(18) . . ?
C73 C74 C75 133.38(19) . . ?
C76 C75 C74 132.43(19) . . ?
C76 C75 C80 120.22(18) . . ?
C80 C75 C74 107.35(17) . . ?
C75 C76 H76 120.1 . . ?
C75 C76 C77 119.80(19) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 C78 118.14(19) . . ?
C76 C77 C85 119.5(2) . . ?
C78 C77 C85 122.29(19) . . ?
C77 C78 H78 118.4 . . ?
C79 C78 C77 123.15(19) . . ?
C79 C78 H78 118.4 . . ?
C78 C79 H79 121.4 . . ?
C78 C79 C80 117.28(19) . . ?
C80 C79 H79 121.4 . . ?
C75 C80 N4 109.15(16) . . ?
C79 C80 N4 129.47(18) . . ?
C79 C80 C75 121.33(19) . . ?
C72 C81 C84 108.9(2) . . ?
C82 C81 C72 110.2(2) . . ?
C82 C81 C83 110.6(3) . . ?
C82 C81 C84 106.3(3) . . ?
C83 C81 C72 112.91(19) . . ?
C83 C81 C84 107.6(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C77 C85 C86 111.02(18) . . ?
C77 C85 C87 111.9(2) . . ?
C77 C85 C88 108.12(19) . . ?
C86 C85 C87 107.0(2) . . ?
C86 C85 C88 109.9(2) . . ?
C88 C85 C87 108.9(2) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N5 C89 C94 108.35(16) . . ?
C90 C89 N5 130.26(16) . . ?
C90 C89 C94 121.36(17) . . ?
C89 C90 H90 121.4 . . ?
C89 C90 C91 117.26(17) . . ?
C91 C90 H90 121.4 . . ?
C90 C91 H91 118.4 . . ?
C90 C91 C92 123.14(18) . . ?
C92 C91 H91 118.4 . . ?
C91 C92 C101 119.78(18) . . ?
C93 C92 C91 118.11(17) . . ?
C93 C92 C101 122.08(17) . . ?
C92 C93 H93 119.9 . . ?
C92 C93 C94 120.16(17) . . ?
C94 C93 H93 119.9 . . ?
C89 C94 C95 107.37(16) . . ?
C93 C94 C89 119.84(17) . . ?
C93 C94 C95 132.75(17) . . ?
C96 C95 C94 133.03(18) . . ?
C96 C95 C100 119.98(18) . . ?
C100 C95 C94 106.95(16) . . ?
C95 C96 H96 120.1 . . ?
C97 C96 C95 119.72(18) . . ?
C97 C96 H96 120.1 . . ?
C96 C97 C98 119.06(18) . . ?
C96 C97 C105 122.17(19) . . ?
C98 C97 C105 118.75(19) . . ?
C97 C98 H98 118.8 . . ?
C99 C98 C97 122.3(2) . . ?
C99 C98 H98 118.8 . . ?
C98 C99 H99 121.3 . . ?
C100 C99 C98 117.34(18) . . ?
C100 C99 H99 121.3 . . ?
N5 C100 C95 108.64(16) . . ?
C99 C100 N5 129.75(17) . . ?
C99 C100 C95 121.56(17) . . ?
C92 C101 C103 111.10(18) . . ?
C102 C101 C92 110.90(18) . . ?
C102 C101 C103 108.20(19) . . ?
C102 C101 C104 109.9(2) . . ?
C104 C101 C92 108.70(18) . . ?
C104 C101 C103 108.01(19) . . ?
C101 C102 H10A 109.5 . . ?
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 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C97 C105 C106 110.58(19) . . ?
C107 C105 C97 110.1(2) . . ?
C107 C105 C106 108.3(2) . . ?
C107 C105 C108 113.2(2) . . ?
C108 C105 C97 108.1(2) . . ?
C108 C105 C106 106.6(2) . . ?
C105 C106 H10J 109.5 . . ?
C105 C106 H10K 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
C105 C107 H10M 109.5 . . ?
C105 C107 H10N 109.5 . . ?
C105 C107 H10O 109.5 . . ?
H10M C107 H10N 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C105 C108 H10P 109.5 . . ?
C105 C108 H10Q 109.5 . . ?
C105 C108 H10R 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
C115 O4 C116 115.31(18) . . ?
C117 N6 C110 124.46(15) . . ?
C117 N6 C128 108.09(15) . . ?
C128 N6 C110 125.49(16) . . ?
C137 N7 C111 127.13(17) . . ?
C137 N7 C148 107.34(16) . . ?
C148 N7 C111 123.25(17) . . ?
C157 N8 C112 124.71(17) . . ?
C168 N8 C112 127.08(17) . . ?
C168 N8 C157 108.13(16) . . ?
C177 N9 C113 124.91(16) . . ?
C177 N9 C188 107.63(15) . . ?
C188 N9 C113 124.73(16) . . ?
C197 N10 C114 126.40(15) . . ?
C197 N10 C208 108.08(14) . . ?
C208 N10 C114 123.60(15) . . ?
C110 C109 C115 119.84(16) . . ?
C114 C109 C110 120.46(17) . . ?
C114 C109 C115 119.68(16) . . ?
C109 C110 N6 119.21(17) . . ?
C111 C110 N6 120.74(16) . . ?
C111 C110 C109 120.04(17) . . ?
C110 C111 N7 121.35(17) . . ?
C110 C111 C112 119.48(17) . . ?
C112 C111 N7 119.06(17) . . ?
N8 C112 C113 120.05(17) . . ?
C111 C112 N8 119.43(17) . . ?
C111 C112 C113 120.52(18) . . ?
C112 C113 N9 120.18(17) . . ?
C114 C113 N9 120.65(16) . . ?
C114 C113 C112 119.16(17) . . ?
C109 C114 N10 118.34(16) . . ?
C109 C114 C113 120.11(16) . . ?
C113 C114 N10 121.47(16) . . ?
O3 C115 O4 125.08(18) . . ?
O3 C115 C109 124.52(18) . . ?
O4 C115 C109 110.39(16) . . ?
O4 C116 H11A 109.5 . . ?
O4 C116 H11B 109.5 . . ?
O4 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
N6 C117 C122 108.98(16) . . ?
C118 C117 N6 129.52(17) . . ?
C118 C117 C122 121.46(18) . . ?
C117 C118 H118 121.1 . . ?
C119 C118 C117 117.80(17) . . ?
C119 C118 H118 121.1 . . ?
C118 C119 H119 118.7 . . ?
C118 C119 C120 122.70(18) . . ?
C120 C119 H119 118.7 . . ?
C119 C120 C129 118.75(17) . . ?
C121 C120 C119 118.33(18) . . ?
C121 C120 C129 122.65(18) . . ?
C120 C121 H121 119.9 . . ?
C120 C121 C122 120.19(18) . . ?
C122 C121 H121 119.9 . . ?
C117 C122 C123 107.06(16) . . ?
C121 C122 C117 119.48(17) . . ?
C121 C122 C123 133.23(17) . . ?
C124 C123 C122 133.64(18) . . ?
C124 C123 C128 119.49(18) . . ?
C128 C123 C122 106.85(16) . . ?
C123 C124 H124 119.9 . . ?
C125 C124 C123 120.27(18) . . ?
C125 C124 H124 119.9 . . ?
C124 C125 C126 118.26(18) . . ?
C124 C125 C133 121.03(19) . . ?
C126 C125 C133 120.69(18) . . ?
C125 C126 H126 118.6 . . ?
C127 C126 C125 122.84(19) . . ?
C127 C126 H126 118.6 . . ?
C126 C127 H127 121.3 . . ?
C126 C127 C128 117.33(19) . . ?
C128 C127 H127 121.3 . . ?
C123 C128 N6 109.02(16) . . ?
C127 C128 N6 129.33(18) . . ?
C127 C128 C123 121.60(18) . . ?
C120 C129 C131 107.6(2) . . ?
C130 C129 C120 111.6(2) . . ?
C130 C129 C131 109.1(2) . . ?
C130 C129 C132 108.5(2) . . ?
C132 C129 C120 111.95(18) . . ?
C132 C129 C131 107.9(2) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C125 C133 C135 109.8(2) . . ?
C125 C133 C136 107.7(2) . . ?
C125 C133 C218 106.7(3) . . ?
C125 C133 C219 106.7(3) . . ?
C134 C133 C125 116.5(2) . . ?
C134 C133 C135 109.3(3) . . ?
C134 C133 C136 108.1(3) . . ?
C135 C133 C136 104.6(3) . . ?
C217 C133 C125 114.0(3) . . ?
C217 C133 C218 111.9(4) . . ?
C217 C133 C219 111.6(4) . . ?
C218 C133 C219 105.4(4) . . ?
C138 C137 N7 129.37(19) . . ?
C138 C137 C142 120.99(19) . . ?
C142 C137 N7 109.55(19) . . ?
C137 C138 H138 121.3 . . ?
C137 C138 C139 117.4(2) . . ?
C139 C138 H138 121.3 . . ?
C138 C139 H139 118.7 . . ?
C138 C139 C140 122.6(2) . . ?
C140 C139 H139 118.7 . . ?
C139 C140 C149 119.4(2) . . ?
C141 C140 C139 118.6(2) . . ?
C141 C140 C149 122.0(2) . . ?
C140 C141 H141 120.0 . . ?
C140 C141 C142 120.0(2) . . ?
C142 C141 H141 120.0 . . ?
C137 C142 C141 120.2(2) . . ?
C137 C142 C143 107.24(18) . . ?
C141 C142 C143 132.5(2) . . ?
C144 C143 C142 133.4(2) . . ?
C144 C143 C148 119.7(2) . . ?
C148 C143 C142 106.85(18) . . ?
C143 C144 H144 119.9 . . ?
C145 C144 C143 120.2(2) . . ?
C145 C144 H144 119.9 . . ?
C144 C145 C146 118.3(2) . . ?
C144 C145 C153 121.9(2) . . ?
C146 C145 C153 119.8(2) . . ?
C145 C146 H146 118.5 . . ?
C147 C146 C145 122.9(2) . . ?
C147 C146 H146 118.5 . . ?
C146 C147 H147 121.1 . . ?
C146 C147 C148 117.9(2) . . ?
C148 C147 H147 121.1 . . ?
C143 C148 N7 109.01(18) . . ?
C147 C148 N7 129.92(18) . . ?
C147 C148 C143 121.0(2) . . ?
C150 C149 C140 108.1(2) . . ?
C150 C149 C151 109.3(3) . . ?
C150 C149 C152 111.1(3) . . ?
C151 C149 C140 112.4(3) . . ?
C151 C149 C152 107.7(3) . . ?
C152 C149 C140 108.3(3) . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C149 C151 H15D 109.5 . . ?
C149 C151 H15E 109.5 . . ?
C149 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C149 C152 H15G 109.5 . . ?
C149 C152 H15H 109.5 . . ?
C149 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C154 C153 C145 109.6(2) . . ?
C154 C153 C155 109.1(3) . . ?
C154 C153 C156 110.2(3) . . ?
C155 C153 C145 111.5(3) . . ?
C155 C153 C156 107.0(3) . . ?
C156 C153 C145 109.4(3) . . ?
C153 C154 H15J 109.5 . . ?
C153 C154 H15K 109.5 . . ?
C153 C154 H15L 109.5 . . ?
H15J C154 H15K 109.5 . . ?
H15J C154 H15L 109.5 . . ?
H15K C154 H15L 109.5 . . ?
C153 C155 H15M 109.5 . . ?
C153 C155 H15N 109.5 . . ?
C153 C155 H15O 109.5 . . ?
H15M C155 H15N 109.5 . . ?
H15M C155 H15O 109.5 . . ?
H15N C155 H15O 109.5 . . ?
C153 C156 H15P 109.5 . . ?
C153 C156 H15Q 109.5 . . ?
C153 C156 H15R 109.5 . . ?
H15P C156 H15Q 109.5 . . ?
H15P C156 H15R 109.5 . . ?
H15Q C156 H15R 109.5 . . ?
C158 C157 N8 130.25(19) . . ?
C158 C157 C162 120.71(19) . . ?
C162 C157 N8 108.90(18) . . ?
C157 C158 H158 120.9 . . ?
C157 C158 C159 118.3(2) . . ?
C159 C158 H158 120.9 . . ?
C158 C159 H159 118.8 . . ?
C158 C159 C160 122.4(2) . . ?
C160 C159 H159 118.8 . . ?
C159 C160 C169 122.0(2) . . ?
C161 C160 C159 118.0(2) . . ?
C161 C160 C169 120.0(2) . . ?
C160 C161 H161 119.7 . . ?
C160 C161 C162 120.6(2) . . ?
C162 C161 H161 119.7 . . ?
C157 C162 C161 120.0(2) . . ?
C157 C162 C163 106.72(18) . . ?
C161 C162 C163 133.3(2) . . ?
C164 C163 C162 132.8(2) . . ?
C164 C163 C168 119.6(2) . . ?
C168 C163 C162 107.61(19) . . ?
C163 C164 H164 120.0 . . ?
C165 C164 C163 119.9(2) . . ?
C165 C164 H164 120.0 . . ?
C164 C165 C166 118.7(2) . . ?
C164 C165 C173 122.1(2) . . ?
C166 C165 C173 119.2(2) . . ?
C165 C166 H166 118.6 . . ?
C167 C166 C165 122.8(2) . . ?
C167 C166 H166 118.6 . . ?
C166 C167 H167 121.2 . . ?
C166 C167 C168 117.6(2) . . ?
C168 C167 H167 121.2 . . ?
N8 C168 C163 108.58(18) . . ?
C167 C168 N8 129.99(19) . . ?
C167 C168 C163 121.39(19) . . ?
C160 C169 C172 107.8(2) . . ?
C170 C169 C160 113.5(2) . . ?
C170 C169 C171 110.9(3) . . ?
C170 C169 C172 106.3(3) . . ?
C171 C169 C160 110.6(3) . . ?
C171 C169 C172 107.4(3) . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17B 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C169 C171 H17D 109.5 . . ?
C169 C171 H17E 109.5 . . ?
C169 C171 H17F 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C169 C172 H17G 109.5 . . ?
C169 C172 H17H 109.5 . . ?
C169 C172 H17I 109.5 . . ?
H17G C172 H17H 109.5 . . ?
H17G C172 H17I 109.5 . . ?
H17H C172 H17I 109.5 . . ?
C165 C173 C174 110.8(3) . . ?
C165 C173 C176 109.2(3) . . ?
C175 C173 C165 109.4(3) . . ?
C175 C173 C174 109.2(4) . . ?
C175 C173 C176 108.3(3) . . ?
C176 C173 C174 110.0(4) . . ?
C173 C174 H17J 109.5 . . ?
C173 C174 H17K 109.5 . . ?
C173 C174 H17L 109.5 . . ?
H17J C174 H17K 109.5 . . ?
H17J C174 H17L 109.5 . . ?
H17K C174 H17L 109.5 . . ?
C173 C175 H17M 109.5 . . ?
C173 C175 H17N 109.5 . . ?
C173 C175 H17O 109.5 . . ?
H17M C175 H17N 109.5 . . ?
H17M C175 H17O 109.5 . . ?
H17N C175 H17O 109.5 . . ?
C173 C176 H17P 109.5 . . ?
C173 C176 H17Q 109.5 . . ?
C173 C176 H17R 109.5 . . ?
H17P C176 H17Q 109.5 . . ?
H17P C176 H17R 109.5 . . ?
H17Q C176 H17R 109.5 . . ?
N9 C177 C182 109.22(16) . . ?
C178 C177 N9 129.64(18) . . ?
C178 C177 C182 121.07(18) . . ?
C177 C178 H178 121.3 . . ?
C179 C178 C177 117.47(18) . . ?
C179 C178 H178 121.3 . . ?
C178 C179 H179 118.4 . . ?
C178 C179 C180 123.17(18) . . ?
C180 C179 H179 118.4 . . ?
C179 C180 C189 119.24(18) . . ?
C181 C180 C179 118.16(19) . . ?
C181 C180 C189 122.59(19) . . ?
C180 C181 H181 119.9 . . ?
C182 C181 C180 120.24(19) . . ?
C182 C181 H181 119.9 . . ?
C177 C182 C183 106.69(16) . . ?
C181 C182 C177 119.90(17) . . ?
C181 C182 C183 133.33(17) . . ?
C184 C183 C182 133.19(17) . . ?
C188 C183 C182 107.22(16) . . ?
C188 C183 C184 119.55(17) . . ?
C183 C184 H184 119.8 . . ?
C185 C184 C183 120.49(17) . . ?
C185 C184 H184 119.8 . . ?
C184 C185 C186 117.86(17) . . ?
C184 C185 C193 120.92(16) . . ?
C186 C185 C193 121.07(16) . . ?
C185 C186 H186 118.6 . . ?
C187 C186 C185 122.79(17) . . ?
C187 C186 H186 118.6 . . ?
C186 C187 H187 121.1 . . ?
C186 C187 C188 117.71(17) . . ?
C188 C187 H187 121.1 . . ?
C183 C188 N9 109.24(16) . . ?
C187 C188 N9 129.36(17) . . ?
C187 C188 C183 121.37(17) . . ?
C180 C189 C190 109.36(18) . . ?
C191 C189 C180 112.22(17) . . ?
C191 C189 C190 108.3(2) . . ?
C191 C189 C192 108.8(2) . . ?
C192 C189 C180 108.8(2) . . ?
C192 C189 C190 109.2(2) . . ?
C189 C190 H19A 109.5 . . ?
C189 C190 H19B 109.5 . . ?
C189 C190 H19C 109.5 . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C189 C191 H19D 109.5 . . ?
C189 C191 H19E 109.5 . . ?
C189 C191 H19F 109.5 . . ?
H19D C191 H19E 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
C189 C192 H19G 109.5 . . ?
C189 C192 H19H 109.5 . . ?
C189 C192 H19I 109.5 . . ?
H19G C192 H19H 109.5 . . ?
H19G C192 H19I 109.5 . . ?
H19H C192 H19I 109.5 . . ?
C194 C193 C185 112.22(16) . . ?
C195 C193 C185 111.79(15) . . ?
C195 C193 C194 107.64(18) . . ?
C195 C193 C196 109.61(19) . . ?
C196 C193 C185 107.75(16) . . ?
C196 C193 C194 107.75(19) . . ?
C193 C194 H19J 109.5 . . ?
C193 C194 H19K 109.5 . . ?
C193 C194 H19L 109.5 . . ?
H19J C194 H19K 109.5 . . ?
H19J C194 H19L 109.5 . . ?
H19K C194 H19L 109.5 . . ?
C193 C195 H19M 109.5 . . ?
C193 C195 H19N 109.5 . . ?
C193 C195 H19O 109.5 . . ?
H19M C195 H19N 109.5 . . ?
H19M C195 H19O 109.5 . . ?
H19N C195 H19O 109.5 . . ?
C193 C196 H19P 109.5 . . ?
C193 C196 H19Q 109.5 . . ?
C193 C196 H19R 109.5 . . ?
H19P C196 H19Q 109.5 . . ?
H19P C196 H19R 109.5 . . ?
H19Q C196 H19R 109.5 . . ?
N10 C197 C202 108.92(16) . . ?
C198 C197 N10 129.94(17) . . ?
C198 C197 C202 121.12(17) . . ?
C197 C198 H198 121.1 . . ?
C199 C198 C197 117.75(17) . . ?
C199 C198 H198 121.1 . . ?
C198 C199 H199 118.7 . . ?
C198 C199 C200 122.69(18) . . ?
C200 C199 H199 118.7 . . ?
C199 C200 C209 119.26(17) . . ?
C201 C200 C199 118.51(17) . . ?
C201 C200 C209 122.18(17) . . ?
C200 C201 H201 120.1 . . ?
C200 C201 C202 119.74(17) . . ?
C202 C201 H201 120.1 . . ?
C197 C202 C203 107.24(16) . . ?
C201 C202 C197 120.05(17) . . ?
C201 C202 C203 132.66(17) . . ?
C204 C203 C202 132.54(17) . . ?
C204 C203 C208 120.14(17) . . ?
C208 C203 C202 107.11(16) . . ?
C203 C204 H204 120.1 . . ?
C205 C204 C203 119.87(17) . . ?
C205 C204 H204 120.1 . . ?
C204 C205 C206 118.29(18) . . ?
C204 C205 C213 122.58(17) . . ?
C206 C205 C213 119.12(17) . . ?
C205 C206 H206 118.5 . . ?
C207 C206 C205 122.93(18) . . ?
C207 C206 H206 118.5 . . ?
C206 C207 H207 121.3 . . ?
C208 C207 C206 117.36(17) . . ?
C208 C207 H207 121.3 . . ?
C203 C208 N10 108.65(16) . . ?
C207 C208 N10 129.81(17) . . ?
C207 C208 C203 121.38(17) . . ?
C200 C209 C210 108.19(18) . . ?
C211 C209 C200 112.25(16) . . ?
C211 C209 C210 107.41(19) . . ?
C212 C209 C200 110.33(19) . . ?
C212 C209 C210 111.2(2) . . ?
C212 C209 C211 107.42(19) . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C209 C211 H21D 109.5 . . ?
C209 C211 H21E 109.5 . . ?
C209 C211 H21F 109.5 . . ?
H21D C211 H21E 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C209 C212 H21G 109.5 . . ?
C209 C212 H21H 109.5 . . ?
C209 C212 H21I 109.5 . . ?
H21G C212 H21H 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
C205 C213 C215 112.22(16) . . ?
C214 C213 C205 109.52(16) . . ?
C214 C213 C215 108.16(18) . . ?
C214 C213 C216 109.87(17) . . ?
C216 C213 C205 109.21(17) . . ?
C216 C213 C215 107.83(17) . . ?
C213 C214 H21J 109.5 . . ?
C213 C214 H21K 109.5 . . ?
C213 C214 H21L 109.5 . . ?
H21J C214 H21K 109.5 . . ?
H21J C214 H21L 109.5 . . ?
H21K C214 H21L 109.5 . . ?
C213 C215 H21M 109.5 . . ?
C213 C215 H21N 109.5 . . ?
C213 C215 H21O 109.5 . . ?
H21M C215 H21N 109.5 . . ?
H21M C215 H21O 109.5 . . ?
H21N C215 H21O 109.5 . . ?
C213 C216 H21P 109.5 . . ?
C213 C216 H21Q 109.5 . . ?
C213 C216 H21R 109.5 . . ?
H21P C216 H21Q 109.5 . . ?
H21P C216 H21R 109.5 . . ?
H21Q C216 H21R 109.5 . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13J C134 H13K 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C133 C135 H13M 109.5 . . ?
C133 C135 H13N 109.5 . . ?
C133 C135 H13O 109.5 . . ?
H13M C135 H13N 109.5 . . ?
H13M C135 H13O 109.5 . . ?
H13N C135 H13O 109.5 . . ?
C133 C136 H13P 109.5 . . ?
C133 C136 H13Q 109.5 . . ?
C133 C136 H13R 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
H13P C136 H13R 109.5 . . ?
H13Q C136 H13R 109.5 . . ?
C133 C217 H21S 109.5 . . ?
C133 C217 H21T 109.5 . . ?
C133 C217 H21U 109.5 . . ?
H21S C217 H21T 109.5 . . ?
H21S C217 H21U 109.5 . . ?
H21T C217 H21U 109.5 . . ?
C133 C218 H21V 109.5 . . ?
C133 C218 H21W 109.5 . . ?
C133 C218 H21X 109.5 . . ?
H21V C218 H21W 109.5 . . ?
H21V C218 H21X 109.5 . . ?
H21W C218 H21X 109.5 . . ?
C133 C219 H21Y 109.5 . . ?
C133 C219 H 109.5 . . ?
C133 C219 HA 109.5 . . ?
H21Y C219 H 109.5 . . ?
H21Y C219 HA 109.5 . . ?
H C219 HA 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 C2 C3 N2 0.7(3) . . . . ?
N1 C2 C3 C4 179.25(16) . . . . ?
N1 C9 C10 C11 -177.40(18) . . . . ?
N1 C9 C14 C13 178.61(16) . . . . ?
N1 C9 C14 C15 -0.2(2) . . . . ?
N2 C3 C4 N3 -0.9(2) . . . . ?
N2 C3 C4 C5 179.67(15) . . . . ?
N2 C29 C30 C31 -176.9(2) . . . . ?
N2 C29 C34 C33 178.54(18) . . . . ?
N2 C29 C34 C35 0.5(2) . . . . ?
N3 C4 C5 N4 -1.7(3) . . . . ?
N3 C4 C5 C6 179.75(16) . . . . ?
N3 C49 C50 C51 179.30(19) . . . . ?
N3 C49 C54 C53 -178.64(17) . . . . ?
N3 C49 C54 C55 0.8(2) . . . . ?
N4 C5 C6 N5 1.6(3) . . . . ?
N4 C5 C6 C1 -178.36(16) . . . . ?
N4 C69 C70 C71 -177.31(18) . . . . ?
N4 C69 C74 C73 178.05(16) . . . . ?
N4 C69 C74 C75 -0.2(2) . . . . ?
N5 C89 C90 C91 -174.54(19) . . . . ?
N5 C89 C94 C93 174.21(17) . . . . ?
N5 C89 C94 C95 -3.8(2) . . . . ?
C1 C2 C3 N2 -179.35(16) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 N1 C9 C10 6.2(3) . . . . ?
C2 N1 C9 C14 -170.75(16) . . . . ?
C2 N1 C20 C15 169.87(16) . . . . ?
C2 N1 C20 C19 -12.4(3) . . . . ?
C2 C1 C6 N5 -179.91(16) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C2 C1 C7 O1 121.5(2) . . . . ?
C2 C1 C7 O2 -57.2(2) . . . . ?
C2 C3 C4 N3 -179.44(16) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C3 N2 C29 C30 16.3(3) . . . . ?
C3 N2 C29 C34 -160.60(17) . . . . ?
C3 N2 C40 C35 160.21(17) . . . . ?
C3 N2 C40 C39 -21.9(3) . . . . ?
C3 C4 C5 N4 177.74(16) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C4 N3 C49 C50 -18.2(3) . . . . ?
C4 N3 C49 C54 164.47(17) . . . . ?
C4 N3 C60 C55 -164.98(16) . . . . ?
C4 N3 C60 C59 11.6(3) . . . . ?
C4 C5 C6 N5 -179.78(16) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C5 N4 C69 C70 14.0(3) . . . . ?
C5 N4 C69 C74 -163.47(16) . . . . ?
C5 N4 C80 C75 163.42(16) . . . . ?
C5 N4 C80 C79 -19.2(3) . . . . ?
C6 N5 C89 C90 -3.2(3) . . . . ?
C6 N5 C89 C94 178.95(17) . . . . ?
C6 N5 C100 C95 -177.51(17) . . . . ?
C6 N5 C100 C99 -0.1(3) . . . . ?
C6 C1 C2 N1 -179.86(16) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C6 C1 C7 O1 -54.3(3) . . . . ?
C6 C1 C7 O2 127.06(17) . . . . ?
C7 C1 C2 N1 4.4(2) . . . . ?
C7 C1 C2 C3 -175.51(16) . . . . ?
C7 C1 C6 N5 -4.2(2) . . . . ?
C7 C1 C6 C5 175.84(16) . . . . ?
C8 O2 C7 O1 -8.3(3) . . . . ?
C8 O2 C7 C1 170.38(16) . . . . ?
C9 N1 C2 C1 -68.5(2) . . . . ?
C9 N1 C2 C3 111.4(2) . . . . ?
C9 N1 C20 C15 -2.7(2) . . . . ?
C9 N1 C20 C19 175.06(19) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C9 C14 C15 C16 178.6(2) . . . . ?
C9 C14 C15 C20 -1.5(2) . . . . ?
C10 C9 C14 C13 1.3(3) . . . . ?
C10 C9 C14 C15 -177.45(17) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C10 C11 C12 C21 178.69(18) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C11 C12 C21 C22 54.9(2) . . . . ?
C11 C12 C21 C23 -64.8(2) . . . . ?
C11 C12 C21 C24 175.55(18) . . . . ?
C12 C13 C14 C9 -1.3(3) . . . . ?
C12 C13 C14 C15 177.14(19) . . . . ?
C13 C12 C21 C22 -126.4(2) . . . . ?
C13 C12 C21 C23 113.9(2) . . . . ?
C13 C12 C21 C24 -5.8(3) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C13 C14 C15 C20 180.0(2) . . . . ?
C14 C9 C10 C11 -0.8(3) . . . . ?
C14 C15 C16 C17 178.3(2) . . . . ?
C14 C15 C20 N1 2.6(2) . . . . ?
C14 C15 C20 C19 -175.41(17) . . . . ?
C15 C16 C17 C18 -1.4(3) . . . . ?
C15 C16 C17 C25 178.34(18) . . . . ?
C16 C15 C20 N1 -177.49(16) . . . . ?
C16 C15 C20 C19 4.5(3) . . . . ?
C16 C17 C18 C19 1.8(3) . . . . ?
C16 C17 C25 C26 124.3(2) . . . . ?
C16 C17 C25 C27 -114.9(2) . . . . ?
C16 C17 C25 C28 3.5(3) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C18 C17 C25 C26 -55.9(3) . . . . ?
C18 C17 C25 C27 64.9(3) . . . . ?
C18 C17 C25 C28 -176.78(19) . . . . ?
C18 C19 C20 N1 178.32(18) . . . . ?
C18 C19 C20 C15 -4.2(3) . . . . ?
C20 N1 C2 C1 120.20(19) . . . . ?
C20 N1 C2 C3 -59.9(2) . . . . ?
C20 N1 C9 C10 178.72(19) . . . . ?
C20 N1 C9 C14 1.8(2) . . . . ?
C20 C15 C16 C17 -1.6(3) . . . . ?
C21 C12 C13 C14 -178.06(17) . . . . ?
C25 C17 C18 C19 -177.99(19) . . . . ?
C29 N2 C3 C2 106.1(2) . . . . ?
C29 N2 C3 C4 -72.5(2) . . . . ?
C29 N2 C40 C35 0.7(2) . . . . ?
C29 N2 C40 C39 178.63(19) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
C29 C34 C35 C36 178.0(2) . . . . ?
C29 C34 C35 C40 0.0(2) . . . . ?
C30 C29 C34 C33 1.3(3) . . . . ?
C30 C29 C34 C35 -176.76(18) . . . . ?
C30 C31 C32 C33 0.5(3) . . . . ?
C30 C31 C32 C41 -179.7(2) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C31 C32 C41 C42 54.8(3) . . . . ?
C31 C32 C41 C43 174.4(2) . . . . ?
C31 C32 C41 C44 -65.0(3) . . . . ?
C32 C33 C34 C29 -1.4(3) . . . . ?
C32 C33 C34 C35 176.1(2) . . . . ?
C33 C32 C41 C42 -125.3(2) . . . . ?
C33 C32 C41 C43 -5.8(3) . . . . ?
C33 C32 C41 C44 114.8(2) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C33 C34 C35 C40 -177.8(2) . . . . ?
C34 C29 C30 C31 -0.3(3) . . . . ?
C34 C35 C36 C37 -178.1(2) . . . . ?
C34 C35 C40 N2 -0.5(2) . . . . ?
C34 C35 C40 C39 -178.56(17) . . . . ?
C35 C36 C37 C38 -1.8(3) . . . . ?
C35 C36 C37 C45 173.7(2) . . . . ?
C36 C35 C40 N2 -178.76(17) . . . . ?
C36 C35 C40 C39 3.1(3) . . . . ?
C36 C37 C38 C39 1.4(3) . . . . ?
C36 C37 C45 C46 -81.6(3) . . . . ?
C36 C37 C45 C47 36.7(3) . . . . ?
C36 C37 C45 C48 161.5(3) . . . . ?
C37 C38 C39 C40 1.2(3) . . . . ?
C38 C37 C45 C46 93.8(3) . . . . ?
C38 C37 C45 C47 -147.9(2) . . . . ?
C38 C37 C45 C48 -23.1(4) . . . . ?
C38 C39 C40 N2 178.84(18) . . . . ?
C38 C39 C40 C35 -3.5(3) . . . . ?
C40 N2 C3 C2 -50.2(3) . . . . ?
C40 N2 C3 C4 131.23(19) . . . . ?
C40 N2 C29 C30 176.1(2) . . . . ?
C40 N2 C29 C34 -0.7(2) . . . . ?
C40 C35 C36 C37 -0.4(3) . . . . ?
C41 C32 C33 C34 -179.3(2) . . . . ?
C45 C37 C38 C39 -174.1(2) . . . . ?
C49 N3 C4 C3 128.83(19) . . . . ?
C49 N3 C4 C5 -51.8(2) . . . . ?
C49 N3 C60 C55 0.3(2) . . . . ?
C49 N3 C60 C59 176.86(19) . . . . ?
C49 C50 C51 C52 0.6(3) . . . . ?
C49 C54 C55 C56 -177.7(2) . . . . ?
C49 C54 C55 C60 -0.6(2) . . . . ?
C50 C49 C54 C53 3.8(3) . . . . ?
C50 C49 C54 C55 -176.78(17) . . . . ?
C50 C51 C52 C53 2.2(3) . . . . ?
C50 C51 C52 C61 -174.9(2) . . . . ?
C51 C52 C53 C54 -2.1(3) . . . . ?
C51 C52 C61 C62 -15.3(4) . . . . ?
C51 C52 C61 C63 104.0(4) . . . . ?
C51 C52 C61 C64 -131.2(3) . . . . ?
C52 C53 C54 C49 -0.8(3) . . . . ?
C52 C53 C54 C55 179.9(2) . . . . ?
C53 C52 C61 C62 167.7(2) . . . . ?
C53 C52 C61 C63 -73.1(4) . . . . ?
C53 C52 C61 C64 51.7(3) . . . . ?
C53 C54 C55 C56 1.6(4) . . . . ?
C53 C54 C55 C60 178.7(2) . . . . ?
C54 C49 C50 C51 -3.6(3) . . . . ?
C54 C55 C56 C57 176.0(2) . . . . ?
C54 C55 C60 N3 0.2(2) . . . . ?
C54 C55 C60 C59 -176.71(17) . . . . ?
C55 C56 C57 C58 0.6(3) . . . . ?
C55 C56 C57 C65 -178.97(19) . . . . ?
C56 C55 C60 N3 177.73(17) . . . . ?
C56 C55 C60 C59 0.8(3) . . . . ?
C56 C57 C58 C59 -0.5(3) . . . . ?
C56 C57 C65 C66 -115.1(3) . . . . ?
C56 C57 C65 C67 3.6(3) . . . . ?
C56 C57 C65 C68 123.2(2) . . . . ?
C57 C58 C59 C60 0.5(3) . . . . ?
C58 C57 C65 C66 65.3(3) . . . . ?
C58 C57 C65 C67 -176.0(2) . . . . ?
C58 C57 C65 C68 -56.4(3) . . . . ?
C58 C59 C60 N3 -176.87(18) . . . . ?
C58 C59 C60 C55 -0.7(3) . . . . ?
C60 N3 C4 C3 -68.5(2) . . . . ?
C60 N3 C4 C5 110.9(2) . . . . ?
C60 N3 C49 C50 176.61(18) . . . . ?
C60 N3 C49 C54 -0.7(2) . . . . ?
C60 C55 C56 C57 -0.8(3) . . . . ?
C61 C52 C53 C54 175.1(2) . . . . ?
C65 C57 C58 C59 179.10(19) . . . . ?
C69 N4 C5 C4 109.4(2) . . . . ?
C69 N4 C5 C6 -72.0(2) . . . . ?
C69 N4 C80 C75 -0.51(19) . . . . ?
C69 N4 C80 C79 176.82(18) . . . . ?
C69 C70 C71 C72 -0.3(3) . . . . ?
C69 C74 C75 C76 179.4(2) . . . . ?
C69 C74 C75 C80 -0.1(2) . . . . ?
C70 C69 C74 C73 0.3(3) . . . . ?
C70 C69 C74 C75 -177.97(16) . . . . ?
C70 C71 C72 C73 0.4(3) . . . . ?
C70 C71 C72 C81 -179.93(19) . . . . ?
C71 C72 C73 C74 -0.2(3) . . . . ?
C71 C72 C81 C82 50.3(3) . . . . ?
C71 C72 C81 C83 174.6(2) . . . . ?
C71 C72 C81 C84 -65.9(3) . . . . ?
C72 C73 C74 C69 -0.2(3) . . . . ?
C72 C73 C74 C75 177.5(2) . . . . ?
C73 C72 C81 C82 -130.0(3) . . . . ?
C73 C72 C81 C83 -5.8(3) . . . . ?
C73 C72 C81 C84 113.7(3) . . . . ?
C73 C74 C75 C76 1.5(4) . . . . ?
C73 C74 C75 C80 -178.0(2) . . . . ?
C74 C69 C70 C71 -0.1(3) . . . . ?
C74 C75 C76 C77 179.67(19) . . . . ?
C74 C75 C80 N4 0.4(2) . . . . ?
C74 C75 C80 C79 -177.22(17) . . . . ?
C75 C76 C77 C78 -1.2(3) . . . . ?
C75 C76 C77 C85 175.38(18) . . . . ?
C76 C75 C80 N4 -179.20(17) . . . . ?
C76 C75 C80 C79 3.2(3) . . . . ?
C76 C77 C78 C79 1.1(3) . . . . ?
C76 C77 C85 C86 44.4(3) . . . . ?
C76 C77 C85 C87 163.9(2) . . . . ?
C76 C77 C85 C88 -76.2(2) . . . . ?
C77 C78 C79 C80 1.0(3) . . . . ?
C78 C77 C85 C86 -139.2(2) . . . . ?
C78 C77 C85 C87 -19.7(3) . . . . ?
C78 C77 C85 C88 100.3(2) . . . . ?
C78 C79 C80 N4 179.72(18) . . . . ?
C78 C79 C80 C75 -3.2(3) . . . . ?
C80 N4 C5 C4 -51.8(2) . . . . ?
C80 N4 C5 C6 126.78(19) . . . . ?
C80 N4 C69 C70 177.92(18) . . . . ?
C80 N4 C69 C74 0.45(19) . . . . ?
C80 C75 C76 C77 -0.9(3) . . . . ?
C81 C72 C73 C74 -179.84(19) . . . . ?
C85 C77 C78 C79 -175.35(19) . . . . ?
C89 N5 C6 C1 -64.0(2) . . . . ?
C89 N5 C6 C5 116.0(2) . . . . ?
C89 N5 C100 C95 -2.1(2) . . . . ?
C89 N5 C100 C99 175.3(2) . . . . ?
C89 C90 C91 C92 -0.1(3) . . . . ?
C89 C94 C95 C96 -175.2(2) . . . . ?
C89 C94 C95 C100 2.4(2) . . . . ?
C90 C89 C94 C93 -3.9(3) . . . . ?
C90 C89 C94 C95 178.13(17) . . . . ?
C90 C91 C92 C93 -2.2(3) . . . . ?
C90 C91 C92 C101 175.95(19) . . . . ?
C91 C92 C93 C94 1.4(3) . . . . ?
C91 C92 C101 C102 62.5(3) . . . . ?
C91 C92 C101 C103 -177.08(19) . . . . ?
C91 C92 C101 C104 -58.4(3) . . . . ?
C92 C93 C94 C89 1.5(3) . . . . ?
C92 C93 C94 C95 178.9(2) . . . . ?
C93 C92 C101 C102 -119.4(2) . . . . ?
C93 C92 C101 C103 1.0(3) . . . . ?
C93 C92 C101 C104 119.7(2) . . . . ?
C93 C94 C95 C96 7.2(4) . . . . ?
C93 C94 C95 C100 -175.2(2) . . . . ?
C94 C89 C90 C91 3.1(3) . . . . ?
C94 C95 C96 C97 176.9(2) . . . . ?
C94 C95 C100 N5 -0.2(2) . . . . ?
C94 C95 C100 C99 -177.90(18) . . . . ?
C95 C96 C97 C98 0.7(3) . . . . ?
C95 C96 C97 C105 -177.9(2) . . . . ?
C96 C95 C100 N5 177.83(17) . . . . ?
C96 C95 C100 C99 0.1(3) . . . . ?
C96 C97 C98 C99 -0.4(3) . . . . ?
C96 C97 C105 C106 -5.3(3) . . . . ?
C96 C97 C105 C107 114.3(3) . . . . ?
C96 C97 C105 C108 -121.6(2) . . . . ?
C97 C98 C99 C100 -0.1(3) . . . . ?
C98 C97 C105 C106 176.2(2) . . . . ?
C98 C97 C105 C107 -64.2(3) . . . . ?
C98 C97 C105 C108 59.9(3) . . . . ?
C98 C99 C100 N5 -176.99(19) . . . . ?
C98 C99 C100 C95 0.2(3) . . . . ?
C100 N5 C6 C1 110.5(2) . . . . ?
C100 N5 C6 C5 -69.5(2) . . . . ?
C100 N5 C89 C90 -178.43(19) . . . . ?
C100 N5 C89 C94 3.7(2) . . . . ?
C100 C95 C96 C97 -0.6(3) . . . . ?
C101 C92 C93 C94 -176.69(18) . . . . ?
C105 C97 C98 C99 178.2(2) . . . . ?
N6 C110 C111 N7 6.1(3) . . . . ?
N6 C110 C111 C112 -177.81(18) . . . . ?
N6 C117 C118 C119 -175.49(19) . . . . ?
N6 C117 C122 C121 175.57(17) . . . . ?
N6 C117 C122 C123 0.4(2) . . . . ?
N7 C111 C112 N8 -8.8(3) . . . . ?
N7 C111 C112 C113 171.78(18) . . . . ?
N7 C137 C138 C139 179.5(2) . . . . ?
N7 C137 C142 C141 -178.06(19) . . . . ?
N7 C137 C142 C143 0.3(2) . . . . ?
N8 C112 C113 N9 3.4(3) . . . . ?
N8 C112 C113 C114 -175.47(18) . . . . ?
N8 C157 C158 C159 -175.7(2) . . . . ?
N8 C157 C162 C161 175.8(2) . . . . ?
N8 C157 C162 C163 -2.1(2) . . . . ?
N9 C113 C114 N10 4.7(3) . . . . ?
N9 C113 C114 C109 -178.66(17) . . . . ?
N9 C177 C178 C179 -176.55(19) . . . . ?
N9 C177 C182 C181 177.57(17) . . . . ?
N9 C177 C182 C183 0.5(2) . . . . ?
N10 C197 C198 C199 178.24(19) . . . . ?
N10 C197 C202 C201 -177.38(16) . . . . ?
N10 C197 C202 C203 0.4(2) . . . . ?
C109 C110 C111 N7 -175.46(18) . . . . ?
C109 C110 C111 C112 0.6(3) . . . . ?
C110 N6 C117 C118 12.5(3) . . . . ?
C110 N6 C117 C122 -164.97(17) . . . . ?
C110 N6 C128 C123 164.43(17) . . . . ?
C110 N6 C128 C127 -18.0(3) . . . . ?
C110 C109 C114 N10 172.86(17) . . . . ?
C110 C109 C114 C113 -3.9(3) . . . . ?
C110 C109 C115 O3 -56.7(3) . . . . ?
C110 C109 C115 O4 122.10(19) . . . . ?
C110 C111 C112 N8 175.07(18) . . . . ?
C110 C111 C112 C113 -4.4(3) . . . . ?
C111 N7 C137 C138 -19.8(4) . . . . ?
C111 N7 C137 C142 163.7(2) . . . . ?
C111 N7 C148 C143 -165.12(19) . . . . ?
C111 N7 C148 C147 10.8(4) . . . . ?
C111 C112 C113 N9 -177.17(18) . . . . ?
C111 C112 C113 C114 4.0(3) . . . . ?
C112 N8 C157 C158 -6.4(3) . . . . ?
C112 N8 C157 C162 178.01(19) . . . . ?
C112 N8 C168 C163 -176.28(19) . . . . ?
C112 N8 C168 C167 1.6(4) . . . . ?
C112 C113 C114 N10 -176.52(17) . . . . ?
C112 C113 C114 C109 0.2(3) . . . . ?
C113 N9 C177 C178 14.7(3) . . . . ?
C113 N9 C177 C182 -162.09(17) . . . . ?
C113 N9 C188 C183 161.72(17) . . . . ?
C113 N9 C188 C187 -20.4(3) . . . . ?
C114 N10 C197 C198 -17.0(3) . . . . ?
C114 N10 C197 C202 164.69(17) . . . . ?
C114 N10 C208 C203 -165.73(17) . . . . ?
C114 N10 C208 C207 9.6(3) . . . . ?
C114 C109 C110 N6 -178.01(17) . . . . ?
C114 C109 C110 C111 3.5(3) . . . . ?
C114 C109 C115 O3 122.1(2) . . . . ?
C114 C109 C115 O4 -59.1(2) . . . . ?
C115 C109 C110 N6 0.8(3) . . . . ?
C115 C109 C110 C111 -177.64(18) . . . . ?
C115 C109 C114 N10 -6.0(3) . . . . ?
C115 C109 C114 C113 177.25(18) . . . . ?
C116 O4 C115 O3 -1.3(3) . . . . ?
C116 O4 C115 C109 179.90(19) . . . . ?
C117 N6 C110 C109 -71.7(2) . . . . ?
C117 N6 C110 C111 106.8(2) . . . . ?
C117 N6 C128 C123 -0.2(2) . . . . ?
C117 N6 C128 C127 177.4(2) . . . . ?
C117 C118 C119 C120 0.3(3) . . . . ?
C117 C122 C123 C124 177.9(2) . . . . ?
C117 C122 C123 C128 -0.5(2) . . . . ?
C118 C117 C122 C121 -2.1(3) . . . . ?
C118 C117 C122 C123 -177.23(17) . . . . ?
C118 C119 C120 C121 -1.9(3) . . . . ?
C118 C119 C120 C129 172.3(2) . . . . ?
C119 C120 C121 C122 1.4(3) . . . . ?
C119 C120 C129 C130 45.5(3) . . . . ?
C119 C120 C129 C131 -74.2(3) . . . . ?
C119 C120 C129 C132 167.4(2) . . . . ?
C120 C121 C122 C117 0.5(3) . . . . ?
C120 C121 C122 C123 174.1(2) . . . . ?
C121 C120 C129 C130 -140.6(2) . . . . ?
C121 C120 C129 C131 99.7(2) . . . . ?
C121 C120 C129 C132 -18.8(3) . . . . ?
C121 C122 C123 C124 3.7(4) . . . . ?
C121 C122 C123 C128 -174.7(2) . . . . ?
C122 C117 C118 C119 1.7(3) . . . . ?
C122 C123 C124 C125 -178.1(2) . . . . ?
C122 C123 C128 N6 0.4(2) . . . . ?
C122 C123 C128 C127 -177.38(18) . . . . ?
C123 C124 C125 C126 -3.3(3) . . . . ?
C123 C124 C125 C133 174.89(18) . . . . ?
C124 C123 C128 N6 -178.24(17) . . . . ?
C124 C123 C128 C127 4.0(3) . . . . ?
C124 C125 C126 C127 2.7(3) . . . . ?
C124 C125 C133 C134 -176.1(3) . . . . ?
C124 C125 C133 C135 58.9(3) . . . . ?
C124 C125 C133 C136 -54.5(3) . . . . ?
C124 C125 C133 C217 8.5(5) . . . . ?
C124 C125 C133 C218 -115.6(3) . . . . ?
C124 C125 C133 C219 132.2(3) . . . . ?
C125 C126 C127 C128 1.3(3) . . . . ?
C126 C125 C133 C134 2.1(4) . . . . ?
C126 C125 C133 C135 -122.9(3) . . . . ?
C126 C125 C133 C136 123.7(3) . . . . ?
C126 C125 C133 C217 -173.3(4) . . . . ?
C126 C125 C133 C218 62.6(4) . . . . ?
C126 C125 C133 C219 -49.7(4) . . . . ?
C126 C127 C128 N6 178.11(19) . . . . ?
C126 C127 C128 C123 -4.6(3) . . . . ?
C128 N6 C110 C109 126.2(2) . . . . ?
C128 N6 C110 C111 -55.4(3) . . . . ?
C128 N6 C117 C118 177.23(19) . . . . ?
C128 N6 C117 C122 -0.2(2) . . . . ?
C128 C123 C124 C125 0.2(3) . . . . ?
C129 C120 C121 C122 -172.5(2) . . . . ?
C133 C125 C126 C127 -175.6(2) . . . . ?
C137 N7 C111 C110 -53.1(3) . . . . ?
C137 N7 C111 C112 130.8(2) . . . . ?
C137 N7 C148 C143 -1.2(2) . . . . ?
C137 N7 C148 C147 174.7(2) . . . . ?
C137 C138 C139 C140 0.3(3) . . . . ?
C137 C142 C143 C144 -178.5(2) . . . . ?
C137 C142 C143 C148 -1.0(2) . . . . ?
C138 C137 C142 C141 5.1(3) . . . . ?
C138 C137 C142 C143 -176.59(19) . . . . ?
C138 C139 C140 C141 2.8(3) . . . . ?
C138 C139 C140 C149 -176.4(2) . . . . ?
C139 C140 C141 C142 -2.1(3) . . . . ?
C139 C140 C149 C150 62.0(4) . . . . ?
C139 C140 C149 C151 -177.4(3) . . . . ?
C139 C140 C149 C152 -58.5(3) . . . . ?
C140 C141 C142 C137 -1.7(3) . . . . ?
C140 C141 C142 C143 -179.6(2) . . . . ?
C141 C140 C149 C150 -117.3(3) . . . . ?
C141 C140 C149 C151 3.4(4) . . . . ?
C141 C140 C149 C152 122.3(3) . . . . ?
C141 C142 C143 C144 -0.4(4) . . . . ?
C141 C142 C143 C148 177.0(2) . . . . ?
C142 C137 C138 C139 -4.3(3) . . . . ?
C142 C143 C144 C145 175.9(2) . . . . ?
C142 C143 C148 N7 1.4(2) . . . . ?
C142 C143 C148 C147 -175.0(2) . . . . ?
C143 C144 C145 C146 -0.9(4) . . . . ?
C143 C144 C145 C153 178.6(2) . . . . ?
C144 C143 C148 N7 179.2(2) . . . . ?
C144 C143 C148 C147 2.9(3) . . . . ?
C144 C145 C146 C147 1.7(4) . . . . ?
C144 C145 C153 C154 116.7(3) . . . . ?
C144 C145 C153 C155 -4.2(4) . . . . ?
C144 C145 C153 C156 -122.3(3) . . . . ?
C145 C146 C147 C148 -0.1(4) . . . . ?
C146 C145 C153 C154 -63.7(4) . . . . ?
C146 C145 C153 C155 175.4(3) . . . . ?
C146 C145 C153 C156 57.3(4) . . . . ?
C146 C147 C148 N7 -177.7(2) . . . . ?
C146 C147 C148 C143 -2.2(3) . . . . ?
C148 N7 C111 C110 107.5(2) . . . . ?
C148 N7 C111 C112 -68.6(3) . . . . ?
C148 N7 C137 C138 177.1(2) . . . . ?
C148 N7 C137 C142 0.6(2) . . . . ?
C148 C143 C144 C145 -1.3(4) . . . . ?
C149 C140 C141 C142 177.1(2) . . . . ?
C153 C145 C146 C147 -177.9(3) . . . . ?
C157 N8 C112 C111 -58.3(3) . . . . ?
C157 N8 C112 C113 121.2(2) . . . . ?
C157 N8 C168 C163 0.7(2) . . . . ?
C157 N8 C168 C167 178.5(2) . . . . ?
C157 C158 C159 C160 1.3(3) . . . . ?
C157 C162 C163 C164 -174.8(3) . . . . ?
C157 C162 C163 C168 2.5(2) . . . . ?
C158 C157 C162 C161 -0.3(3) . . . . ?
C158 C157 C162 C163 -178.25(19) . . . . ?
C158 C159 C160 C161 -1.3(4) . . . . ?
C158 C159 C160 C169 175.6(2) . . . . ?
C159 C160 C161 C162 0.5(4) . . . . ?
C159 C160 C169 C170 7.6(4) . . . . ?
C159 C160 C169 C171 133.0(3) . . . . ?
C159 C160 C169 C172 -109.8(3) . . . . ?
C160 C161 C162 C157 0.3(4) . . . . ?
C160 C161 C162 C163 177.6(2) . . . . ?
C161 C160 C169 C170 -175.6(3) . . . . ?
C161 C160 C169 C171 -50.2(4) . . . . ?
C161 C160 C169 C172 67.0(4) . . . . ?
C161 C162 C163 C164 7.6(5) . . . . ?
C161 C162 C163 C168 -175.0(3) . . . . ?
C162 C157 C158 C159 -0.5(3) . . . . ?
C162 C163 C164 C165 177.4(3) . . . . ?
C162 C163 C168 N8 -2.0(2) . . . . ?
C162 C163 C168 C167 179.9(2) . . . . ?
C163 C164 C165 C166 1.5(4) . . . . ?
C163 C164 C165 C173 -177.6(3) . . . . ?
C164 C163 C168 N8 175.7(2) . . . . ?
C164 C163 C168 C167 -2.3(3) . . . . ?
C164 C165 C166 C167 -1.5(4) . . . . ?
C164 C165 C173 C174 -0.1(6) . . . . ?
C164 C165 C173 C175 -120.5(3) . . . . ?
C164 C165 C173 C176 121.2(3) . . . . ?
C165 C166 C167 C168 -0.4(4) . . . . ?
C166 C165 C173 C174 -179.2(4) . . . . ?
C166 C165 C173 C175 60.3(4) . . . . ?
C166 C165 C173 C176 -58.0(4) . . . . ?
C166 C167 C168 N8 -175.3(2) . . . . ?
C166 C167 C168 C163 2.3(3) . . . . ?
C168 N8 C112 C111 118.2(2) . . . . ?
C168 N8 C112 C113 -62.3(3) . . . . ?
C168 N8 C157 C158 176.6(2) . . . . ?
C168 N8 C157 C162 1.0(2) . . . . ?
C168 C163 C164 C165 0.3(4) . . . . ?
C169 C160 C161 C162 -176.5(2) . . . . ?
C173 C165 C166 C167 177.7(3) . . . . ?
C177 N9 C113 C112 -73.6(3) . . . . ?
C177 N9 C113 C114 105.2(2) . . . . ?
C177 N9 C188 C183 -0.2(2) . . . . ?
C177 N9 C188 C187 177.64(19) . . . . ?
C177 C178 C179 C180 -0.3(3) . . . . ?
C177 C182 C183 C184 177.0(2) . . . . ?
C177 C182 C183 C188 -0.6(2) . . . . ?
C178 C177 C182 C181 0.5(3) . . . . ?
C178 C177 C182 C183 -176.58(18) . . . . ?
C178 C179 C180 C181 0.4(3) . . . . ?
C178 C179 C180 C189 179.4(2) . . . . ?
C179 C180 C181 C182 -0.1(3) . . . . ?
C179 C180 C189 C190 54.9(3) . . . . ?
C179 C180 C189 C191 175.2(2) . . . . ?
C179 C180 C189 C192 -64.3(2) . . . . ?
C180 C181 C182 C177 -0.4(3) . . . . ?
C180 C181 C182 C183 175.8(2) . . . . ?
C181 C180 C189 C190 -126.2(2) . . . . ?
C181 C180 C189 C191 -5.9(3) . . . . ?
C181 C180 C189 C192 114.6(2) . . . . ?
C181 C182 C183 C184 0.5(4) . . . . ?
C181 C182 C183 C188 -177.1(2) . . . . ?
C182 C177 C178 C179 -0.1(3) . . . . ?
C182 C183 C184 C185 -177.83(19) . . . . ?
C182 C183 C188 N9 0.5(2) . . . . ?
C182 C183 C188 C187 -177.54(17) . . . . ?
C183 C184 C185 C186 -3.2(3) . . . . ?
C183 C184 C185 C193 172.39(17) . . . . ?
C184 C183 C188 N9 -177.45(16) . . . . ?
C184 C183 C188 C187 4.5(3) . . . . ?
C184 C185 C186 C187 3.1(3) . . . . ?
C184 C185 C193 C194 153.69(19) . . . . ?
C184 C185 C193 C195 32.6(3) . . . . ?
C184 C185 C193 C196 -87.9(2) . . . . ?
C185 C186 C187 C188 0.7(3) . . . . ?
C186 C185 C193 C194 -30.9(3) . . . . ?
C186 C185 C193 C195 -151.94(19) . . . . ?
C186 C185 C193 C196 87.6(2) . . . . ?
C186 C187 C188 N9 177.83(18) . . . . ?
C186 C187 C188 C183 -4.5(3) . . . . ?
C188 N9 C113 C112 127.5(2) . . . . ?
C188 N9 C113 C114 -53.7(3) . . . . ?
C188 N9 C177 C178 176.57(19) . . . . ?
C188 N9 C177 C182 -0.2(2) . . . . ?
C188 C183 C184 C185 -0.5(3) . . . . ?
C189 C180 C181 C182 -178.97(19) . . . . ?
C193 C185 C186 C187 -172.45(17) . . . . ?
C197 N10 C114 C109 127.1(2) . . . . ?
C197 N10 C114 C113 -56.2(3) . . . . ?
C197 N10 C208 C203 -0.6(2) . . . . ?
C197 N10 C208 C207 174.7(2) . . . . ?
C197 C198 C199 C200 0.5(3) . . . . ?
C197 C202 C203 C204 -175.3(2) . . . . ?
C197 C202 C203 C208 -0.8(2) . . . . ?
C198 C197 C202 C201 4.1(3) . . . . ?
C198 C197 C202 C203 -178.07(17) . . . . ?
C198 C199 C200 C201 2.1(3) . . . . ?
C198 C199 C200 C209 -175.26(19) . . . . ?
C199 C200 C201 C202 -1.6(3) . . . . ?
C199 C200 C209 C210 66.3(3) . . . . ?
C199 C200 C209 C211 -175.37(19) . . . . ?
C199 C200 C209 C212 -55.6(3) . . . . ?
C200 C201 C202 C197 -1.4(3) . . . . ?
C200 C201 C202 C203 -178.53(19) . . . . ?
C201 C200 C209 C210 -111.0(2) . . . . ?
C201 C200 C209 C211 7.4(3) . . . . ?
C201 C200 C209 C212 127.1(2) . . . . ?
C201 C202 C203 C204 2.1(4) . . . . ?
C201 C202 C203 C208 176.6(2) . . . . ?
C202 C197 C198 C199 -3.6(3) . . . . ?
C202 C203 C204 C205 172.3(2) . . . . ?
C202 C203 C208 N10 0.9(2) . . . . ?
C202 C203 C208 C207 -174.92(18) . . . . ?
C203 C204 C205 C206 1.4(3) . . . . ?
C203 C204 C205 C213 -177.75(18) . . . . ?
C204 C203 C208 N10 176.23(17) . . . . ?
C204 C203 C208 C207 0.4(3) . . . . ?
C204 C205 C206 C207 0.1(3) . . . . ?
C204 C205 C213 C214 119.3(2) . . . . ?
C204 C205 C213 C215 -0.9(3) . . . . ?
C204 C205 C213 C216 -120.4(2) . . . . ?
C205 C206 C207 C208 -1.3(3) . . . . ?
C206 C205 C213 C214 -59.9(2) . . . . ?
C206 C205 C213 C215 179.95(19) . . . . ?
C206 C205 C213 C216 60.4(2) . . . . ?
C206 C207 C208 N10 -173.76(19) . . . . ?
C206 C207 C208 C203 1.1(3) . . . . ?
C208 N10 C114 C109 -70.6(2) . . . . ?
C208 N10 C114 C113 106.2(2) . . . . ?
C208 N10 C197 C198 178.43(19) . . . . ?
C208 N10 C197 C202 0.1(2) . . . . ?
C208 C203 C204 C205 -1.7(3) . . . . ?
C209 C200 C201 C202 175.67(18) . . . . ?
C213 C205 C206 C207 179.32(19) . . . . ?

_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 -0.131 -0.782 -0.402 2862.7 559.3 ?
2 0.042 0.496 0.120 7.3 0.0 ?
3 -0.042 0.504 0.880 7.3 0.0 ?
4 0.490 0.661 0.840 61.0 0.0 ?
5 0.510 0.339 0.160 61.0 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 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.804
_exptl_crystal_preparation       Luminescent
