# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_rk275ba
_database_code_depnum_ccdc_archive 'CCDC 2381163'
loop_
_audit_author_name
_audit_author_address
'rakesh kumar'
;University of Wroclaw
India
;
_audit_update_record             
;
2024-09-01 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C120 H104, 6(C6 H14)'
_chemical_formula_sum            'C156 H188'
_chemical_formula_weight         2063.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_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      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+3/4'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'y+3/4, x+1/4, -z+1/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'y+5/4, x+3/4, -z+3/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-3/4'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-y-3/4, -x-1/4, z-1/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z-1/4'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-y-1/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   21.398(3)
_cell_length_b                   21.398(3)
_cell_length_c                   53.967(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24710(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25909
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1.9
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             8992
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1481
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            194560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.903
_diffrn_ambient_temperature      80(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3702
_reflns_number_total             7461
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008'
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.614
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7461
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_gt           0.1132
_refine_ls_restrained_S_all      1.682
_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)+(0.1000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2734
_refine_ls_wR_factor_ref         0.2976
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 C27-C28 = C27-C29 = C27-C29 = C27-C31 = C27-C32 = C27-C33
 1.52 with sigma of 0.01
 C41-C42 = C42-C43 = C43-C44 = C44-C45 = C45-C46
 1.52 with sigma of 0.015
 C41-C43 = C42-C44 = C43-C45 = C44-C46
 2.5 with sigma of 0.02
 C51-C52 = C52-C53 = C53-C54 = C54-C55 = C55-C56
 1.52 with sigma of 0.015
 C51-C53 = C52-C54 = C53-C55 = C54-C56
 2.5 with sigma of 0.02
 C81-C82 = C82-C83 = C83-C84 = C84-C85 = C85-C86
 1.52 with sigma of 0.015
 C81-C83 = C82-C84 = C83-C85 = C84-C86
 2.5 with sigma of 0.02
 C94-C95 = C95-C96 = C96-C96_$1
 1.52 with sigma of 0.015
 C94-C96 = C95-C96_$1
 2.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uiso(C41) = Uiso(C42) = Uiso(C43) = Uiso(C44) = Uiso(C45) = Uiso(C46)
Uiso(C71) = Uiso(C72) = Uiso(C73)
Uiso(C61) = Uiso(C62) = Uiso(C63)
Uiso(C51) = Uiso(C52) = Uiso(C53) = Uiso(C54) = Uiso(C55) = Uiso(C56)
Uiso(C81) = Uiso(C82) = Uiso(C83) = Uiso(C84) = Uiso(C85) = Uiso(C86)
Uiso(C91) = Uiso(C92) = Uiso(C93)
Uiso(C94) = Uiso(C95) = Uiso(C96)
3. Others
 Fixed Sof: C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C29(0.5) H29A(0.5)
 H29B(0.5) H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C31(0.5) H31A(0.5)
 H31B(0.5) H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) C33(0.5) H33A(0.5)
 H33B(0.5) H33C(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5)
 H42B(0.5) C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) C45(0.5)
 H45A(0.5) H45B(0.5) C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C71(0.25)
 H71A(0.25) H71B(0.25) H71C(0.25) C72(0.25) H72A(0.25) H72B(0.25) C73(0.25)
 H73A(0.25) H73B(0.25) C61(0.25) H61A(0.25) H61B(0.25) H61C(0.25) C62(0.25)
 H62A(0.25) H62B(0.25) C63(0.25) H63A(0.25) H63B(0.25) C51(0.25) H51A(0.25)
 H51B(0.25) H51C(0.25) C52(0.25) H52A(0.25) H52B(0.25) C53(0.25) H53A(0.25)
 H53B(0.25) C54(0.25) H54A(0.25) H54B(0.25) C55(0.25) H55A(0.25) H55B(0.25)
 C56(0.25) H56A(0.25) H56B(0.25) H56C(0.25) C81(0.25) H81A(0.25) H81B(0.25)
 H81C(0.25) C82(0.25) H82A(0.25) H82B(0.25) C83(0.25) H83A(0.25) H83B(0.25)
 C84(0.25) H84A(0.25) H84B(0.25) C85(0.25) H85A(0.25) H85B(0.25) C86(0.25)
 H86A(0.25) H86B(0.25) H86C(0.25) C91(0.25) H91A(0.25) H91B(0.25) H91C(0.25)
 C92(0.25) H92A(0.25) H92B(0.25) C93(0.25) H93A(0.25) H93B(0.25) C94(0.25)
 H94A(0.25) H94B(0.25) H94C(0.25) C95(0.25) H95A(0.25) H95B(0.25) C96(0.25)
 H96A(0.25) H96B(0.25)
4.a Riding coordinates:
 C73(H73A,H73B), C93(H93A,H93B)
4.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C72(H72A,
 H72B), C62(H62A,H62B), C63(H63A,H63B), C52(H52A,H52B), C53(H53A,H53B),
 C54(H54A,H54B), C55(H55A,H55B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
  C85(H85A,H85B), C92(H92A,H92B), C95(H95A,H95B), C96(H96A,H96B)
4.c Me refined with riding coordinates:
 C41(H41A,H41B,H41C), C46(H46A,H46B,H46C), C71(H71A,H71B,H71C), C61(H61A,H61B,
 H61C), C51(H51A,H51B,H51C), C56(H56A,H56B,H56C), C81(H81A,H81B,H81C), C86(H86A,
 H86B,H86C), C91(H91A,H91B,H91C), C94(H94A,H94B,H94C)
4.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C14(H14), C16(H16), C17(H17), C19(H19)
4.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'direct methods'
_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
C1 C 0.52240(14) 0.32864(13) 0.61879(5) 0.0594(7) Uani 1 1 d . . . . .
C2 C 0.57162(13) 0.28704(13) 0.61788(5) 0.0590(8) Uani 1 1 d . . . . .
C3 C 0.62217(14) 0.31470(13) 0.60252(5) 0.0592(7) Uani 1 1 d . . . . .
C4 C 0.67997(14) 0.29690(13) 0.59386(5) 0.0620(8) Uani 1 1 d . . . . .
H4 H 0.6965 0.2570 0.5979 0.074 Uiso 1 1 calc R U . . .
C5 C 0.71434(14) 0.33840(13) 0.57891(5) 0.0609(8) Uani 1 1 d . . . . .
H5 H 0.7542 0.3253 0.5732 0.073 Uiso 1 1 calc R U . . .
C6 C 0.69356(13) 0.39719(13) 0.57203(5) 0.0572(7) Uani 1 1 d . . . . .
C7 C 0.60528(14) 0.47498(13) 0.57563(5) 0.0577(7) Uani 1 1 d . . . . .
C8 C 0.54483(14) 0.48516(13) 0.58476(5) 0.0630(8) Uani 1 1 d . . . . .
H8 H 0.5252 0.5239 0.5811 0.076 Uiso 1 1 calc R U . . .
C9 C 0.51155(14) 0.44146(14) 0.59895(5) 0.0630(8) Uani 1 1 d . . . . .
H9 H 0.4702 0.4503 0.6043 0.076 Uiso 1 1 calc R U . . .
C10 C 0.53996(14) 0.38497(13) 0.60503(5) 0.0585(7) Uani 1 1 d . . . . .
C11 C 0.60011(13) 0.37435(13) 0.59548(5) 0.0564(7) Uani 1 1 d . . . . .
C12 C 0.63317(13) 0.41616(12) 0.58073(5) 0.0559(7) Uani 1 1 d . . . . .
C13 C 0.72843(13) 0.44153(13) 0.55647(5) 0.0572(7) Uani 1 1 d . . . . .
C14 C 0.78491(14) 0.42743(14) 0.54581(6) 0.0628(8) Uani 1 1 d . . . . .
H14 H 0.8019 0.3870 0.5485 0.075 Uiso 1 1 calc R U . . .
C15 C 0.81922(14) 0.46977(14) 0.53099(6) 0.0637(8) Uani 1 1 d . . . . .
C16 C 0.79450(14) 0.52802(14) 0.52771(6) 0.0644(8) Uani 1 1 d . . . . .
H16 H 0.8172 0.5576 0.5181 0.077 Uiso 1 1 calc R U . . .
C17 C 0.71269(16) 0.60651(14) 0.53397(6) 0.0698(9) Uani 1 1 d . . . . .
H17 H 0.7364 0.6355 0.5245 0.084 Uiso 1 1 calc R U . . .
C18 C 0.65534(17) 0.62495(13) 0.54347(7) 0.0733(9) Uani 1 1 d . . . . .
C19 C 0.62056(15) 0.58115(13) 0.55689(6) 0.0676(8) Uani 1 1 d . . . . .
H19 H 0.5808 0.5931 0.5631 0.081 Uiso 1 1 calc R U . . .
C20 C 0.64184(14) 0.52091(13) 0.56147(5) 0.0607(8) Uani 1 1 d . . . . .
C21 C 0.70176(13) 0.50232(13) 0.55217(5) 0.0573(7) Uani 1 1 d . . . . .
C22 C 0.73690(14) 0.54598(13) 0.53788(5) 0.0611(8) Uani 1 1 d . . . . .
C23 C 0.88087(15) 0.44819(16) 0.51900(7) 0.0751(10) Uani 1 1 d . . . . .
C24 C 0.91094(17) 0.50124(19) 0.50370(8) 0.1018(13) Uani 1 1 d . . . . .
H24A H 0.8797 0.5192 0.4925 0.153 Uiso 1 1 calc R U . . .
H24B H 0.9458 0.4844 0.4940 0.153 Uiso 1 1 calc R U . . .
H24C H 0.9264 0.5338 0.5149 0.153 Uiso 1 1 calc R U . . .
C25 C 0.86692(19) 0.39493(18) 0.50111(8) 0.0975(13) Uani 1 1 d . . . . .
H25A H 0.8444 0.3617 0.5099 0.146 Uiso 1 1 calc R U . . .
H25B H 0.9062 0.3783 0.4945 0.146 Uiso 1 1 calc R U . . .
H25C H 0.8412 0.4105 0.4874 0.146 Uiso 1 1 calc R U . . .
C26 C 0.92588(17) 0.4268(2) 0.53912(8) 0.1069(14) Uani 1 1 d . . . . .
H26A H 0.9350 0.4618 0.5502 0.160 Uiso 1 1 calc R U . . .
H26B H 0.9648 0.4121 0.5315 0.160 Uiso 1 1 calc R U . . .
H26C H 0.9069 0.3926 0.5486 0.160 Uiso 1 1 calc R U . . .
C27 C 0.63065(19) 0.69183(15) 0.53985(8) 0.0930(12) Uani 1 1 d D . . . .
C28 C 0.5690(5) 0.6887(5) 0.5270(3) 0.119(4) Uani 0.5 1 d D . P A 1
H28A H 0.5486 0.7297 0.5278 0.179 Uiso 0.5 1 calc R U P A 1
H28B H 0.5426 0.6575 0.5352 0.179 Uiso 0.5 1 calc R U P A 1
H28C H 0.5754 0.6770 0.5096 0.179 Uiso 0.5 1 calc R U P A 1
C29 C 0.6315(5) 0.7222(4) 0.56562(16) 0.129(4) Uani 0.5 1 d D . P A 1
H29A H 0.6736 0.7191 0.5727 0.193 Uiso 0.5 1 calc R U P A 1
H29B H 0.6018 0.7007 0.5765 0.193 Uiso 0.5 1 calc R U P A 1
H29C H 0.6198 0.7663 0.5642 0.193 Uiso 0.5 1 calc R U P A 1
C30 C 0.6830(4) 0.7333(3) 0.5262(3) 0.120(4) Uani 0.5 1 d . . P A 1
H30A H 0.7241 0.7240 0.5334 0.180 Uiso 0.5 1 calc R U P A 1
H30B H 0.6735 0.7777 0.5285 0.180 Uiso 0.5 1 calc R U P A 1
H30C H 0.6834 0.7235 0.5085 0.180 Uiso 0.5 1 calc R U P A 1
C31 C 0.5656(4) 0.7028(4) 0.5523(3) 0.159(6) Uani 0.5 1 d D . P A 2
H31A H 0.5343 0.6760 0.5444 0.239 Uiso 0.5 1 calc R U P A 2
H31B H 0.5535 0.7467 0.5504 0.239 Uiso 0.5 1 calc R U P A 2
H31C H 0.5682 0.6926 0.5700 0.239 Uiso 0.5 1 calc R U P A 2
C32 C 0.6721(4) 0.7377(3) 0.55017(17) 0.084(2) Uani 0.5 1 d D . P A 2
H32A H 0.6804 0.7277 0.5676 0.125 Uiso 0.5 1 calc R U P A 2
H32B H 0.6527 0.7791 0.5491 0.125 Uiso 0.5 1 calc R U P A 2
H32C H 0.7115 0.7377 0.5409 0.125 Uiso 0.5 1 calc R U P A 2
C33 C 0.6228(9) 0.7033(4) 0.51157(18) 0.211(9) Uani 0.5 1 d D . P A 2
H33A H 0.5914 0.6745 0.5049 0.317 Uiso 0.5 1 calc R U P A 2
H33B H 0.6628 0.6962 0.5032 0.317 Uiso 0.5 1 calc R U P A 2
H33C H 0.6093 0.7465 0.5088 0.317 Uiso 0.5 1 calc R U P A 2
C41 C 0.8530(5) 0.6171(5) 0.5794(2) 0.1435(17) Uiso 0.5 1 d D . P B -3
H41A H 0.8934 0.6005 0.5740 0.215 Uiso 0.5 1 calc R U P B -3
H41B H 0.8595 0.6559 0.5887 0.215 Uiso 0.5 1 calc R U P B -3
H41C H 0.8268 0.6256 0.5648 0.215 Uiso 0.5 1 calc R U P B -3
C42 C 0.8211(5) 0.5701(5) 0.5956(2) 0.1435(17) Uiso 0.5 1 d D . P B -3
H42A H 0.8136 0.5316 0.5859 0.172 Uiso 0.5 1 calc R U P B -3
H42B H 0.8493 0.5593 0.6095 0.172 Uiso 0.5 1 calc R U P B -3
C43 C 0.7602(5) 0.5921(5) 0.6060(2) 0.1435(17) Uiso 0.5 1 d D . P B -3
H43A H 0.7337 0.6068 0.5922 0.172 Uiso 0.5 1 calc R U P B -3
H43B H 0.7685 0.6286 0.6168 0.172 Uiso 0.5 1 calc R U P B -3
C44 C 0.7231(5) 0.5443(5) 0.6209(3) 0.1435(17) Uiso 0.5 1 d D . P B -3
H44A H 0.7453 0.5350 0.6366 0.172 Uiso 0.5 1 calc R U P B -3
H44B H 0.7196 0.5050 0.6113 0.172 Uiso 0.5 1 calc R U P B -3
C45 C 0.6540(4) 0.5707(5) 0.6270(3) 0.1435(17) Uiso 0.5 1 d D . P B -3
H45A H 0.6572 0.6095 0.6370 0.215 Uiso 0.5 1 calc R U P B -3
H45B H 0.6318 0.5807 0.6114 0.215 Uiso 0.5 1 calc R U P B -3
C46 C 0.6182(5) 0.5213(5) 0.6414(2) 0.1435(17) Uiso 0.5 1 d D . P B -3
H46A H 0.5763 0.5369 0.6453 0.215 Uiso 0.5 1 calc R U P B -3
H46B H 0.6405 0.5117 0.6568 0.215 Uiso 0.5 1 calc R U P B -3
H46C H 0.6147 0.4833 0.6314 0.215 Uiso 0.5 1 calc R U P B -3
C71 C 0.643(2) 0.888(3) 0.6303(13) 0.260(13) Uiso 0.25 1 d D . P C -4
H71A H 0.6632 0.9280 0.6339 0.389 Uiso 0.25 1 calc R U P C -4
H71B H 0.6712 0.8616 0.6206 0.389 Uiso 0.25 1 calc R U P C -4
H71C H 0.6328 0.8668 0.6459 0.389 Uiso 0.25 1 calc R U P C -4
C72 C 0.5828(19) 0.8995(14) 0.6156(9) 0.260(13) Uiso 0.25 1 d D . P C -4
H72A H 0.5925 0.9105 0.5982 0.311 Uiso 0.25 1 calc R U P C -4
H72B H 0.5584 0.9339 0.6231 0.311 Uiso 0.25 1 calc R U P C -4
C73 C 0.5452(15) 0.8366(15) 0.6168(8) 0.260(13) Uiso 0.25 1 d D . P C -4
H73A H 0.5061 0.8443 0.6261 0.389 Uiso 0.25 1 d R U P C -4
H73B H 0.5347 0.8193 0.6003 0.389 Uiso 0.25 1 d R U P C -4
C61 C 0.6283(16) 0.8032(10) 0.6286(7) 0.211(8) Uiso 0.25 1 d D . P D 5
H61A H 0.6038 0.8419 0.6287 0.317 Uiso 0.25 1 calc R U P D 5
H61B H 0.6509 0.7996 0.6129 0.317 Uiso 0.25 1 calc R U P D 5
H61C H 0.6583 0.8041 0.6424 0.317 Uiso 0.25 1 calc R U P D 5
C62 C 0.5847(13) 0.7474(12) 0.6317(6) 0.211(8) Uiso 0.25 1 d D . P D 5
H62A H 0.5488 0.7524 0.6203 0.254 Uiso 0.25 1 calc R U P D 5
H62B H 0.5680 0.7473 0.6488 0.254 Uiso 0.25 1 calc R U P D 5
C63 C 0.6157(11) 0.6843(10) 0.6266(7) 0.211(8) Uiso 0.25 1 d D . P D 5
H63A H 0.6415 0.6870 0.6115 0.254 Uiso 0.25 1 calc R U P D 5
H63B H 0.6433 0.6730 0.6407 0.254 Uiso 0.25 1 calc R U P D 5
C51 C 0.8607(13) 0.6263(12) 0.6030(6) 0.196(5) Uiso 0.25 1 d D . P E -6
H51A H 0.8668 0.6634 0.5926 0.294 Uiso 0.25 1 calc R U P E -6
H51B H 0.8920 0.5947 0.5986 0.294 Uiso 0.25 1 calc R U P E -6
H51C H 0.8653 0.6377 0.6205 0.294 Uiso 0.25 1 calc R U P E -6
C52 C 0.7960(12) 0.6001(10) 0.5986(6) 0.196(5) Uiso 0.25 1 d D . P E -6
H52A H 0.7880 0.5970 0.5806 0.235 Uiso 0.25 1 calc R U P E -6
H52B H 0.7644 0.6286 0.6058 0.235 Uiso 0.25 1 calc R U P E -6
C53 C 0.7897(11) 0.5344(10) 0.6106(6) 0.196(5) Uiso 0.25 1 d D . P E -6
H53A H 0.7951 0.5372 0.6288 0.235 Uiso 0.25 1 calc R U P E -6
H53B H 0.7480 0.5164 0.6071 0.235 Uiso 0.25 1 calc R U P E -6
C54 C 0.8416(14) 0.4931(11) 0.5992(5) 0.196(5) Uiso 0.25 1 d D . P E -6
H54A H 0.8248 0.4714 0.5844 0.235 Uiso 0.25 1 calc R U P E -6
H54B H 0.8766 0.5201 0.5937 0.235 Uiso 0.25 1 calc R U P E -6
C55 C 0.8651(13) 0.4470(11) 0.6165(5) 0.196(5) Uiso 0.25 1 d D . P E -6
H55A H 0.8304 0.4394 0.6283 0.235 Uiso 0.25 1 calc R U P E -6
H55B H 0.8980 0.4687 0.6261 0.235 Uiso 0.25 1 calc R U P E -6
C56 C 0.8908(15) 0.3848(11) 0.6109(7) 0.196(5) Uiso 0.25 1 d D . P E -6
H56A H 0.9277 0.3773 0.6212 0.294 Uiso 0.25 1 calc R U P E -6
H56B H 0.9026 0.3829 0.5934 0.294 Uiso 0.25 1 calc R U P E -6
H56C H 0.8592 0.3528 0.6144 0.294 Uiso 0.25 1 calc R U P E -6
C81 C 1.0846(9) 0.7346(11) 0.5459(5) 0.156(4) Uiso 0.25 1 d D . P F -7
H81A H 1.1270 0.7353 0.5528 0.234 Uiso 0.25 1 calc R U P F -7
H81B H 1.0868 0.7334 0.5278 0.234 Uiso 0.25 1 calc R U P F -7
H81C H 1.0625 0.6976 0.5520 0.234 Uiso 0.25 1 calc R U P F -7
C82 C 1.0489(11) 0.7947(12) 0.5543(9) 0.156(4) Uiso 0.25 1 d D . P F -7
H82A H 1.0502 0.7998 0.5725 0.187 Uiso 0.25 1 calc R U P F -7
H82B H 1.0663 0.8325 0.5463 0.187 Uiso 0.25 1 calc R U P F -7
C83 C 0.9825(8) 0.7810(10) 0.5452(6) 0.156(4) Uiso 0.25 1 d D . P F -7
H83A H 0.9774 0.7935 0.5276 0.187 Uiso 0.25 1 calc R U P F -7
H83B H 0.9513 0.8035 0.5553 0.187 Uiso 0.25 1 calc R U P F -7
C84 C 0.9748(9) 0.7082(11) 0.5482(7) 0.156(4) Uiso 0.25 1 d D . P F -7
H84A H 0.9997 0.6863 0.5354 0.187 Uiso 0.25 1 calc R U P F -7
H84B H 0.9900 0.6950 0.5647 0.187 Uiso 0.25 1 calc R U P F -7
C85 C 0.9044(9) 0.6914(11) 0.5453(5) 0.156(4) Uiso 0.25 1 d D . P F -7
H85A H 0.8791 0.7296 0.5477 0.187 Uiso 0.25 1 calc R U P F -7
H85B H 0.8970 0.6761 0.5282 0.187 Uiso 0.25 1 calc R U P F -7
C86 C 0.8829(11) 0.6425(11) 0.5633(5) 0.156(4) Uiso 0.25 1 d D . P F -7
H86A H 0.8373 0.6388 0.5625 0.234 Uiso 0.25 1 calc R U P F -7
H86B H 0.8955 0.6545 0.5801 0.234 Uiso 0.25 1 calc R U P F -7
H86C H 0.9020 0.6023 0.5591 0.234 Uiso 0.25 1 calc R U P F -7
C91 C 1.0302(12) 0.8537(8) 0.5452(5) 0.139(5) Uiso 0.25 1 d D . P G 8
H91A H 1.0458 0.8930 0.5522 0.208 Uiso 0.25 1 calc R U P G 8
H91B H 0.9853 0.8502 0.5483 0.208 Uiso 0.25 1 calc R U P G 8
H91C H 1.0378 0.8531 0.5273 0.208 Uiso 0.25 1 calc R U P G 8
C92 C 1.0641(11) 0.7989(9) 0.5573(6) 0.139(5) Uiso 0.25 1 d D . P G 8
H92A H 1.0565 0.7978 0.5754 0.167 Uiso 0.25 1 calc R U P G 8
H92B H 1.1097 0.8011 0.5542 0.167 Uiso 0.25 1 calc R U P G 8
C93 C 1.0342(4) 0.7396(7) 0.5440(5) 0.139(5) Uiso 0.25 1 d D . P G 8
H93A H 1.0488 0.7261 0.5276 0.167 Uiso 0.25 1 d R U P G 8
H93B H 1.0462 0.7081 0.5565 0.167 Uiso 0.25 1 d R U P G 8
C94 C 1.0750(8) 0.8637(7) 0.5525(4) 0.113(3) Uiso 0.25 1 d D . P H 9
H94A H 1.0954 0.8873 0.5392 0.170 Uiso 0.25 1 calc R U P H 9
H94B H 1.1023 0.8294 0.5578 0.170 Uiso 0.25 1 calc R U P H 9
H94C H 1.0669 0.8914 0.5666 0.170 Uiso 0.25 1 calc R U P H 9
C95 C 1.0095(8) 0.8353(6) 0.5425(4) 0.113(3) Uiso 0.25 1 d D . P H 9
H95A H 0.9723 0.8539 0.5505 0.136 Uiso 0.25 1 calc R U P H 9
H95B H 1.0054 0.8365 0.5242 0.136 Uiso 0.25 1 calc R U P H 9
C96 C 1.0264(6) 0.7713(6) 0.5525(5) 0.113(3) Uiso 0.25 1 d D . P H 9
H96A H 1.0604 0.7534 0.5422 0.136 Uiso 0.25 1 calc R U P H 9
H96B H 1.0423 0.7758 0.5696 0.136 Uiso 0.25 1 calc R U P H 9


_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
C1 C2 1.380(4) . ?
C1 C2 1.469(4) 20_657 ?
C1 C10 1.465(4) . ?
C2 C1 1.469(4) 26_566 ?
C2 C3 1.486(4) . ?
C3 C4 1.376(4) . ?
C3 C11 1.413(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C6 C12 1.433(4) . ?
C6 C13 1.470(4) . ?
C7 C8 1.401(4) . ?
C7 C12 1.420(4) . ?
C7 C20 1.470(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(4) . ?
C10 C11 1.405(4) . ?
C11 C12 1.391(4) . ?
C13 C14 1.372(4) . ?
C13 C21 1.439(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.414(4) . ?
C15 C16 1.366(4) . ?
C15 C23 1.540(4) . ?
C16 H16 0.9500 . ?
C16 C22 1.403(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C17 C22 1.411(4) . ?
C18 C19 1.399(4) . ?
C18 C27 1.538(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C20 C21 1.433(4) . ?
C21 C22 1.426(4) . ?
C23 C24 1.544(5) . ?
C23 C25 1.523(5) . ?
C23 C26 1.522(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.491(8) . ?
C27 C29 1.535(6) . ?
C27 C30 1.607(9) . ?
C27 C31 1.563(8) . ?
C27 C32 1.436(6) . ?
C27 C33 1.555(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.498(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.496(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.523(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.616(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.521(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.531(15) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.568(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9899 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C62 1.526(18) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.529(17) . ?
C63 C63 1.521(18) 8_666 ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.512(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.555(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.548(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.450(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.471(14) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.560(14) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.533(14) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.574(14) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.557(14) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.500(14) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C92 1.525(14) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.593(14) . ?
C93 C93 1.528(15) 3_765 ?
C93 H93A 0.9821 . ?
C93 H93B 0.9882 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 C95 1.621(13) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.516(14) . ?
C96 C96 1.452(14) 3_765 ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?

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
C2 C1 C2 127.8(3) . 20_657 ?
C2 C1 C10 108.5(2) . . ?
C10 C1 C2 123.7(3) . 20_657 ?
C1 C2 C1 128.3(3) . 26_566 ?
C1 C2 C3 108.6(2) . . ?
C1 C2 C3 122.9(3) 26_566 . ?
C4 C3 C2 137.2(3) . . ?
C4 C3 C11 117.3(3) . . ?
C11 C3 C2 105.5(2) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 118.0 . . ?
C6 C5 C4 124.0(3) . . ?
C6 C5 H5 118.0 . . ?
C5 C6 C12 117.3(3) . . ?
C5 C6 C13 125.2(3) . . ?
C12 C6 C13 117.5(2) . . ?
C8 C7 C12 117.2(3) . . ?
C8 C7 C20 124.7(3) . . ?
C12 C7 C20 118.0(3) . . ?
C7 C8 H8 118.1 . . ?
C7 C8 C9 123.8(3) . . ?
C9 C8 H8 118.1 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C1 136.2(3) . . ?
C9 C10 C11 117.0(3) . . ?
C11 C10 C1 106.7(2) . . ?
C10 C11 C3 110.7(3) . . ?
C12 C11 C3 124.4(3) . . ?
C12 C11 C10 124.9(3) . . ?
C7 C12 C6 124.5(3) . . ?
C11 C12 C6 117.6(2) . . ?
C11 C12 C7 117.9(3) . . ?
C14 C13 C6 123.0(2) . . ?
C14 C13 C21 118.7(3) . . ?
C21 C13 C6 118.3(2) . . ?
C13 C14 H14 118.2 . . ?
C13 C14 C15 123.6(3) . . ?
C15 C14 H14 118.2 . . ?
C14 C15 C23 119.4(3) . . ?
C16 C15 C14 117.2(3) . . ?
C16 C15 C23 123.4(3) . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C22 122.6(3) . . ?
C22 C16 H16 118.7 . . ?
C18 C17 H17 119.0 . . ?
C18 C17 C22 122.1(3) . . ?
C22 C17 H17 119.0 . . ?
C17 C18 C19 118.1(3) . . ?
C17 C18 C27 121.5(3) . . ?
C19 C18 C27 120.4(3) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.6(3) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C7 122.6(3) . . ?
C19 C20 C21 119.2(3) . . ?
C21 C20 C7 118.2(2) . . ?
C20 C21 C13 123.3(3) . . ?
C22 C21 C13 118.0(3) . . ?
C22 C21 C20 118.7(2) . . ?
C16 C22 C17 121.0(3) . . ?
C16 C22 C21 119.7(3) . . ?
C17 C22 C21 119.3(3) . . ?
C15 C23 C24 111.2(3) . . ?
C25 C23 C15 108.8(3) . . ?
C25 C23 C24 107.0(3) . . ?
C26 C23 C15 109.4(3) . . ?
C26 C23 C24 109.8(3) . . ?
C26 C23 C25 110.5(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C27 C30 109.4(4) . . ?
C18 C27 C31 113.0(4) . . ?
C18 C27 C33 108.0(5) . . ?
C28 C27 C18 108.7(5) . . ?
C28 C27 C29 116.8(7) . . ?
C28 C27 C30 115.4(7) . . ?
C29 C27 C18 106.0(4) . . ?
C29 C27 C30 99.9(7) . . ?
C32 C27 C18 112.0(4) . . ?
C32 C27 C31 106.3(6) . . ?
C32 C27 C33 109.8(7) . . ?
C33 C27 C31 107.6(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 C41 114.0(9) . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C42 C43 H43A 108.3 . . ?
C42 C43 H43B 108.3 . . ?
C42 C43 C44 116.1(9) . . ?
H43A C43 H43B 107.4 . . ?
C44 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C43 C44 C45 110.4(7) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C44 C45 H45A 109.9 . . ?
C44 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 C44 108.8(8) . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
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 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C71 C72 H72A 110.6 . . ?
C71 C72 H72B 110.6 . . ?
C71 C72 C73 105.7(14) . . ?
H72A C72 H72B 108.7 . . ?
C73 C72 H72A 110.6 . . ?
C73 C72 H72B 110.6 . . ?
C72 C73 H73A 108.2 . . ?
C72 C73 H73B 113.7 . . ?
H73A C73 H73B 109.1 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
C61 C62 H62A 108.7 . . ?
C61 C62 H62B 108.7 . . ?
C61 C62 C63 114.0(17) . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 H62A 108.7 . . ?
C63 C62 H62B 108.7 . . ?
C62 C63 H63A 109.7 . . ?
C62 C63 H63B 109.7 . . ?
C63 C63 C62 109.7(12) 8_666 . ?
C63 C63 H63A 109.7 8_666 . ?
C63 C63 H63B 109.7 8_666 . ?
H63A C63 H63B 108.2 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
C51 C52 C53 110.4(14) . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C52 C53 H53A 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C54 C53 C52 106.8(14) . . ?
C54 C53 H53A 110.4 . . ?
C54 C53 H53B 110.4 . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 C53 112.3(15) . . ?
C55 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C54 C55 H55A 105.4 . . ?
C54 C55 H55B 105.4 . . ?
C54 C55 C56 127.7(19) . . ?
H55A C55 H55B 106.0 . . ?
C56 C55 H55A 105.4 . . ?
C56 C55 H55B 105.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
C81 C82 H82A 111.4 . . ?
C81 C82 H82B 111.4 . . ?
H82A C82 H82B 109.3 . . ?
C83 C82 C81 101.8(12) . . ?
C83 C82 H82A 111.4 . . ?
C83 C82 H82B 111.4 . . ?
C82 C83 H83A 110.8 . . ?
C82 C83 H83B 110.8 . . ?
C82 C83 C84 104.6(12) . . ?
H83A C83 H83B 108.9 . . ?
C84 C83 H83A 110.8 . . ?
C84 C83 H83B 110.8 . . ?
C83 C84 H84A 110.0 . . ?
C83 C84 H84B 110.0 . . ?
H84A C84 H84B 108.3 . . ?
C85 C84 C83 108.6(14) . . ?
C85 C84 H84A 110.0 . . ?
C85 C84 H84B 110.0 . . ?
C84 C85 H85A 108.9 . . ?
C84 C85 H85B 108.9 . . ?
H85A C85 H85B 107.8 . . ?
C86 C85 C84 113.2(15) . . ?
C86 C85 H85A 108.9 . . ?
C86 C85 H85B 108.9 . . ?
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 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
C91 C92 H92A 111.1 . . ?
C91 C92 H92B 111.1 . . ?
C91 C92 C93 103.2(12) . . ?
H92A C92 H92B 109.1 . . ?
C93 C92 H92A 111.1 . . ?
C93 C92 H92B 111.1 . . ?
C92 C93 H93A 120.8 . . ?
C92 C93 H93B 97.5 . . ?
C93 C93 C92 98.8(12) 3_765 . ?
C93 C93 H93A 113.0 3_765 . ?
C93 C93 H93B 116.7 3_765 . ?
H93A C93 H93B 109.4 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
C94 C95 H95A 113.5 . . ?
C94 C95 H95B 113.5 . . ?
H95A C95 H95B 110.8 . . ?
C96 C95 C94 90.7(9) . . ?
C96 C95 H95A 113.5 . . ?
C96 C95 H95B 113.5 . . ?
C95 C96 H96A 109.1 . . ?
C95 C96 H96B 109.1 . . ?
C96 C96 C95 112.4(14) 3_765 . ?
C96 C96 H96A 109.1 3_765 . ?
C96 C96 H96B 109.1 3_765 . ?
H96A C96 H96B 107.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.276
_oxdiff_exptl_absorpt_empirical_full_min 0.456
####################################################################### 
# 
# 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_rk245t
_database_code_depnum_ccdc_archive 'CCDC 2381426'
loop_
_audit_author_name
_audit_author_address
'rakesh kumar'
;University of Wroclaw
India
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C144 H100 N4 O8, 14(C7 H8)'
_chemical_formula_sum            'C242 H212 N4 O8'
_chemical_formula_weight         3304.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.846(2)
_cell_length_b                   22.876(6)
_cell_length_c                   25.515(4)
_cell_angle_alpha                69.30(2)
_cell_angle_beta                 84.33(2)
_cell_angle_gamma                76.83(2)
_cell_volume                     8954(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      1.8
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55865
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         73.917
_diffrn_reflns_theta_min         1.851
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                31752
_reflns_number_total             55865
_reflns_special_details          
;
 _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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1880
_refine_ls_number_reflns         55865
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.1195
_refine_ls_restrained_S_all      1.250
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3290
_refine_ls_wR_factor_ref         0.3687
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.61462
 0.38538
2. Restrained distances
 C1E-C7E
 1.5 with sigma of 0.01
 C1G-C7G = C1F-C7F
 1.5 with sigma of 0.01
 C1J-C7J
 1.5 with sigma of 0.01
 C1K-C7K
 1.5 with sigma of 0.01
 C7L-C2L
 2.5 with sigma of 0.02
 C1M-C7M
 1.5 with sigma of 0.02
 C6M-C7M = C2M-C7M
 2.45 with sigma of 0.02
 C7N-C1N = C7N1-C1N1
 1.5 with sigma of 0.01
 C1O-C7O = C1O1-C7O1
 1.5 with sigma of 0.01
 C2P-C7P
 2.5 with sigma of 0.02
 C1P-C7P = C1P1-C7P1
 1.54 with sigma of 0.01
 C1Q-C7Q = C1Q1-C7Q1
 1.5 with sigma of 0.01
 C2Q-C7Q = C6Q-C7Q = C2Q1-C7Q1 = C6Q1-C7Q1
 2.45 with sigma of 0.02
 C7S-C1S
 1.5 with sigma of 0.01
 C7S-C2S = C7S-C6S
 2.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C1M) = Uiso(C2M) = Uiso(C3M) = Uiso(C4M) = Uiso(C5M) = Uiso(C6M)
Uiso(C1O) = Uiso(C2O) = Uiso(C3O) = Uiso(C4O) = Uiso(C5O) = Uiso(C6O) =
Uiso(C7O) = Uiso(C1O1) = Uiso(C2O1) = Uiso(C3O1) = Uiso(C4O1) = Uiso(C5O1) =
Uiso(C6O1) = Uiso(C7O1)
Uiso(C1P) = Uiso(C2P) = Uiso(C3P) = Uiso(C4P) = Uiso(C5P) = Uiso(C6P) =
Uiso(C7P) = Uiso(C1P1) = Uiso(C2P1) = Uiso(C3P1) = Uiso(C4P1) = Uiso(C5P1) =
Uiso(C6P1) = Uiso(C7P1)
Uiso(C1Q) = Uiso(C2Q) = Uiso(C3Q) = Uiso(C4Q) = Uiso(C5Q) = Uiso(C6Q) =
Uiso(C7Q) = Uiso(C1Q1) = Uiso(C2Q1) = Uiso(C3Q1) = Uiso(C4Q1) = Uiso(C5Q1) =
Uiso(C6Q1) = Uiso(C7Q1)
Uiso(C1S) = Uiso(C2S) = Uiso(C3S) = Uiso(C4S) = Uiso(C5S) = Uiso(C6S) =
Uiso(C7S)
4. Others
 Fixed Sof: C1H(0.5) C2H(0.5) H2H(0.5) C3H(0.5) H3H(0.5) C4H(0.5) H4H(0.5)
 C5H(0.5) H5H(0.5) C6H(0.5) H6H(0.5) C7H(0.5) H7H1(0.5) H7H2(0.5) H7H3(0.5)
 C1H1(0.5) C2H1(0.5) H2H1(0.5) C3H1(0.5) H3H1(0.5) C4H1(0.5) H4H1(0.5)
 C5H1(0.5) H5H1(0.5) C6H1(0.5) H6H1(0.5) C7H1(0.5) H7H4(0.5) H7H5(0.5)
 H7H6(0.5) C1I(0.5) C2I(0.5) H2I(0.5) C3I(0.5) H3I(0.5) C4I(0.5) H4I(0.5)
 C5I(0.5) H5I(0.5) C6I(0.5) H6I(0.5) C7I(0.5) H7I1(0.5) H7I2(0.5) H7I3(0.5)
 C1I1(0.5) C2I1(0.5) H2I1(0.5) C3I1(0.5) H3I1(0.5) C4I1(0.5) H4I1(0.5)
 C5I1(0.5) H5I1(0.5) C6I1(0.5) H6I1(0.5) C7I1(0.5) H7I4(0.5) H7I5(0.5)
 H7I6(0.5) C1K(0.5) C2K(0.5) H2K(0.5) C3K(0.5) H3K(0.5) C4K(0.5) H4K(0.5)
 C5K(0.5) H5K(0.5) C6K(0.5) H6K(0.5) C7K(0.5) H7K1(0.5) H7K2(0.5) H7K3(0.5)
 C1K1(0.5) C2K1(0.5) H2K1(0.5) C3K1(0.5) H3K1(0.5) C4K1(0.5) H4K1(0.5)
 C5K1(0.5) H5K1(0.5) C6K1(0.5) H6K1(0.5) C7K1(0.5) H7K4(0.5) H7K5(0.5)
 H7K6(0.5) C1L(0.5) C2L(0.5) H2L(0.5) C3L(0.5) H3L(0.5) C4L(0.5) H4L(0.5)
 C5L(0.5) H5L(0.5) C6L(0.5) H6L(0.5) C7L(0.5) H7L1(0.5) H7L2(0.5) H7L3(0.5)
 C1L1(0.5) C2L1(0.5) H2L1(0.5) C3L1(0.5) H3L1(0.5) C4L1(0.5) H4L1(0.5)
 C5L1(0.5) H5L1(0.5) C6L1(0.5) H6L1(0.5) C7L1(0.5) H7L4(0.5) H7L5(0.5)
 H7L6(0.5) C1M(0.5) C2M(0.5) H2M(0.5) C3M(0.5) H3M(0.5) C4M(0.5) H4M(0.5)
 C5M(0.5) H5M(0.5) C6M(0.5) H6M(0.5) C7M(0.5) H7M1(0.5) H7M2(0.5) H7M3(0.5)
 C1M1(0.5) C2M1(0.5) H2M1(0.5) C3M1(0.5) H3M1(0.5) C4M1(0.5) H4M1(0.5)
 C5M1(0.5) H5M1(0.5) C6M1(0.5) H6M1(0.5) C7M1(0.5) H7M4(0.5) H7M5(0.5)
 H7M6(0.5) C1N(0.5) C2N(0.5) H2N(0.5) C3N(0.5) H3N(0.5) C4N(0.5) H4N(0.5)
 C5N(0.5) H5N(0.5) C6N(0.5) H6N(0.5) C7N(0.5) H7N1(0.5) H7N2(0.5) H7N3(0.5)
 C1N1(0.5) C2N1(0.5) H2N1(0.5) C3N1(0.5) H3N1(0.5) C4N1(0.5) H4N1(0.5)
 C5N1(0.5) H5N1(0.5) C6N1(0.5) H6N1(0.5) C7N1(0.5) H7N4(0.5) H7N5(0.5)
 H7N6(0.5) C1O(0.5) C2O(0.5) H2O(0.5) C3O(0.5) H3O(0.5) C4O(0.5) H4O(0.5)
 C5O(0.5) H5O(0.5) C6O(0.5) H6O(0.5) C7O(0.5) H7O1(0.5) H7O2(0.5) H7O3(0.5)
 C1O1(0.5) C2O1(0.5) H2O1(0.5) C3O1(0.5) H3O1(0.5) C4O1(0.5) H4O1(0.5)
 C5O1(0.5) H5O1(0.5) C6O1(0.5) H6O1(0.5) C7O1(0.5) H7O4(0.5) H7O5(0.5)
 H7O6(0.5) C1P(0.5) C2P(0.5) H2P(0.5) C3P(0.5) H3P(0.5) C4P(0.5) H4P(0.5)
 C5P(0.5) H5P(0.5) C6P(0.5) H6P(0.5) C7P(0.5) H7P1(0.5) H7P2(0.5) H7P3(0.5)
 C1P1(0.5) C2P1(0.5) H2P1(0.5) C3P1(0.5) H3P1(0.5) C4P1(0.5) H4P1(0.5)
 C5P1(0.5) H5P1(0.5) C6P1(0.5) H6P1(0.5) C7P1(0.5) H7P4(0.5) H7P5(0.5)
 H7P6(0.5) C1Q(0.5) C2Q(0.5) H2Q(0.5) C3Q(0.5) H3Q(0.5) C4Q(0.5) H4Q(0.5)
 C5Q(0.5) H5Q(0.5) C6Q(0.5) H6Q(0.5) C7Q(0.5) H7Q1(0.5) H7Q2(0.5) H7Q3(0.5)
 C1Q1(0.5) C2Q1(0.5) H2Q1(0.5) C3Q1(0.5) H3Q1(0.5) C4Q1(0.5) H4Q1(0.5)
 C5Q1(0.5) H5Q1(0.5) C6Q1(0.5) H6Q1(0.5) C7Q1(0.5) H7Q4(0.5) H7Q5(0.5)
 H7Q6(0.5) C1R(0.5) C2R(0.5) H2R(0.5) C3R(0.5) H3R(0.5) C4R(0.5) H4R(0.5)
 C5R(0.5) H5R(0.5) C6R(0.5) H6R(0.5) C7R(0.5) H7R1(0.5) H7R2(0.5) H7R3(0.5)
 C1S(0.5) C2S(0.5) H2S(0.5) C3S(0.5) H3S(0.5) C4S(0.5) H4S(0.5) C5S(0.5)
 H5S(0.5) C6S(0.5) H6S(0.5) C7S(0.5) H7S1(0.5) H7S2(0.5) H7S3(0.5)
5.a Riding coordinates:
 C7E(H7E1,H7E2,H7E3), C7F(H7F1,H7F2,H7F3), C7G(H7G1,H7G2,H7G3), C7H(H7H1,H7H2,
 H7H3), C7H1(H7H4,H7H5,H7H6), C7I(H7I1,H7I2,H7I3), C7I1(H7I4,H7I5,H7I6),
 C7J(H7J1,H7J2,H7J3), C7K(H7K1,H7K2,H7K3), C7K1(H7K4,H7K5,H7K6), C7L(H7L1,H7L2,
 H7L3), C7L1(H7L4,H7L5,H7L6), C7M(H7M1,H7M2,H7M3), C7M1(H7M4,H7M5,H7M6),
 C7N(H7N1,H7N2,H7N3), C7N1(H7N4,H7N5,H7N6), C7O(H7O1,H7O2,H7O3), C7O1(H7O4,H7O5,
 H7O6), C7P(H7P1,H7P2,H7P3), C7P1(H7P4,H7P5,H7P6), C7Q(H7Q1,H7Q2,H7Q3),
 C7Q1(H7Q4,H7Q5,H7Q6), C7R(H7R1,H7R2,H7R3), C7S(H7S1,H7S2,H7S3)
5.b Ternary CH refined with riding coordinates:
 C31A(H31A), C34A(H34A), C31B(H31B), C34B(H34B), C31C(H31C), C34C(H34C),
 C31D(H31D), C34D(H34D)
5.c Me refined with riding coordinates:
 C32A(H32A,H32B,H32C), C33A(H33A,H33B,H33C), C35A(H35A,H35B,H35C), C36A(H36A,
 H36B,H36C), C32B(H32D,H32E,H32F), C33B(H33D,H33E,H33F), C35B(H35D,H35E,H35F),
 C36B(H36D,H36E,H36F), C32C(H32G,H32H,H32I), C33C(H33G,H33H,H33I), C35C(H35G,
 H35H,H35I), C36C(H36G,H36H,H36I), C32D(H32J,H32K,H32L), C33D(H33J,H33K,H33L),
 C35D(H35J,H35K,H35L), C36D(H36J,H36K,H36L)
5.d Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C6A(H6A), C9A(H9A), C10A(H10A), C14A(H14A), C15A(H15A), C18A(H18A),
 C19A(H19A), C27A(H27A), C28A(H28A), C29A(H29A), C5B(H5B), C6B(H6B), C9B(H9B),
 C10B(H10B), C14B(H14B), C15B(H15B), C18B(H18B), C19B(H19B), C27B(H27B),
 C28B(H28B), C29B(H29B), C5C(H5C), C6C(H6C), C9C(H9C), C10C(H10C), C14C(H14C),
 C15C(H15C), C18C(H18C), C19C(H19C), C27C(H27C), C28C(H28C), C29C(H29C),
 C5D(H5D), C6D(H6D), C9D(H9D), C10D(H10D), C14D(H14D), C15D(H15D), C18D(H18D),
 C19D(H19D), C27D(H27D), C28D(H28D), C29D(H29D), C2E(H2E), C3E(H3E), C4E(H4E),
 C5E(H5E), C6E(H6E), C2F(H2F), C3F(H3F), C4F(H4F), C5F(H5F), C6F(H6F), C2G(H2G),
  C3G(H3G), C4G(H4G), C5G(H5G), C6G(H6G), C2H(H2H), C3H(H3H), C4H(H4H),
 C5H(H5H), C6H(H6H), C2H1(H2H1), C3H1(H3H1), C4H1(H4H1), C5H1(H5H1), C6H1(H6H1),
  C2I(H2I), C3I(H3I), C4I(H4I), C5I(H5I), C6I(H6I), C2I1(H2I1), C3I1(H3I1),
 C4I1(H4I1), C5I1(H5I1), C6I1(H6I1), C2J(H2J), C3J(H3J), C4J(H4J), C5J(H5J),
 C6J(H6J), C2K(H2K), C3K(H3K), C4K(H4K), C5K(H5K), C6K(H6K), C2K1(H2K1),
 C3K1(H3K1), C4K1(H4K1), C5K1(H5K1), C6K1(H6K1), C2L(H2L), C3L(H3L), C4L(H4L),
 C5L(H5L), C6L(H6L), C2L1(H2L1), C3L1(H3L1), C4L1(H4L1), C5L1(H5L1), C6L1(H6L1),
  C2M(H2M), C3M(H3M), C4M(H4M), C5M(H5M), C6M(H6M), C2M1(H2M1), C3M1(H3M1),
 C4M1(H4M1), C5M1(H5M1), C6M1(H6M1), C2N(H2N), C3N(H3N), C4N(H4N), C5N(H5N),
 C6N(H6N), C2N1(H2N1), C3N1(H3N1), C4N1(H4N1), C5N1(H5N1), C6N1(H6N1), C2O(H2O),
  C3O(H3O), C4O(H4O), C5O(H5O), C6O(H6O), C2O1(H2O1), C3O1(H3O1), C4O1(H4O1),
 C5O1(H5O1), C6O1(H6O1), C2P(H2P), C3P(H3P), C4P(H4P), C5P(H5P), C6P(H6P),
 C2P1(H2P1), C3P1(H3P1), C4P1(H4P1), C5P1(H5P1), C6P1(H6P1), C2Q(H2Q), C3Q(H3Q),
  C4Q(H4Q), C5Q(H5Q), C6Q(H6Q), C2Q1(H2Q1), C3Q1(H3Q1), C4Q1(H4Q1), C5Q1(H5Q1),
 C6Q1(H6Q1), C2R(H2R), C3R(H3R), C4R(H4R), C5R(H5R), C6R(H6R), C2S(H2S),
 C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
5.e Fitted hexagon refined as free rotating group:
 C1E(C2E,C3E,C4E,C5E,C6E), C1F(C2F,C3F,C4F,C5F,C6F), C1G(C2G,C3G,C4G,C5G,C6G),
 C1H(C2H,C3H,C4H,C5H,C6H), C1H1(C2H1,C3H1,C4H1,C5H1,C6H1), C1I(C2I,C3I,C4I,C5I,
 C6I), C1I1(C2I1,C3I1,C4I1,C5I1,C6I1), C1J(C2J,C3J,C4J,C5J,C6J), C1K(C2K,C3K,
 C4K,C5K,C6K), C1K1(C2K1,C3K1,C4K1,C5K1,C6K1), C1L(C2L,C3L,C4L,C5L,C6L),
 C1L1(C2L1,C3L1,C4L1,C5L1,C6L1), C1M(C2M,C3M,C4M,C5M,C6M), C1M1(C2M1,C3M1,C4M1,
 C5M1,C6M1), C1N(C2N,C3N,C4N,C5N,C6N), C1N1(C2N1,C3N1,C4N1,C5N1,C6N1), C1O(C2O,
 C3O,C4O,C5O,C6O), C1O1(C2O1,C3O1,C4O1,C5O1,C6O1), C1P(C2P,C3P,C4P,C5P,C6P),
 C1P1(C2P1,C3P1,C4P1,C5P1,C6P1), C1Q(C2Q,C3Q,C4Q,C5Q,C6Q), C1Q1(C2Q1,C3Q1,C4Q1,
 C5Q1,C6Q1), C1R(C2R,C3R,C4R,C5R,C6R), C1S(C2S,C3S,C4S,C5S,C6S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'direct methods'
_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
C1A C 0.1475(3) 0.5204(2) 0.77334(19) 0.0502(11) Uani 1 1 d . . . . .
C2A C 0.1949(3) 0.5655(2) 0.75346(19) 0.0497(11) Uani 1 1 d . . . . .
C3A C 0.0776(3) 0.5463(3) 0.8057(2) 0.0599(13) Uani 1 1 d . . . . .
C4A C 0.1580(3) 0.6214(2) 0.77072(19) 0.0509(11) Uani 1 1 d . . . . .
C5A C 0.0102(3) 0.5240(3) 0.8361(2) 0.0646(14) Uani 1 1 d . . . . .
H5A H 0.0017 0.4828 0.8404 0.078 Uiso 1 1 calc R U . . .
C6A C -0.0446(3) 0.5643(3) 0.8600(2) 0.0637(14) Uani 1 1 d . . . . .
H6A H -0.0905 0.5494 0.8805 0.076 Uiso 1 1 calc R U . . .
C7A C -0.0354(3) 0.6243(3) 0.8554(2) 0.0600(13) Uani 1 1 d . . . . .
C8A C 0.0507(3) 0.7079(2) 0.8150(2) 0.0538(12) Uani 1 1 d . . . . .
C9A C 0.1231(3) 0.7227(2) 0.7853(2) 0.0559(12) Uani 1 1 d . . . . .
H9A H 0.1359 0.7628 0.7799 0.067 Uiso 1 1 calc R U . . .
C10A C 0.1770(3) 0.6790(2) 0.7635(2) 0.0544(12) Uani 1 1 d . . . . .
H10A H 0.2257 0.6895 0.7440 0.065 Uiso 1 1 calc R U . . .
C11A C 0.0867(3) 0.6073(2) 0.8018(2) 0.0511(11) Uani 1 1 d . . . . .
C12A C 0.0342(3) 0.6471(2) 0.8244(2) 0.0547(12) Uani 1 1 d . . . . .
C13A C -0.0930(3) 0.6690(2) 0.8778(2) 0.0605(13) Uani 1 1 d . . . . .
C14A C -0.1621(3) 0.6528(3) 0.9091(3) 0.0729(16) Uani 1 1 d . . . . .
H14A H -0.1721 0.6112 0.9173 0.087 Uiso 1 1 calc R U . . .
C15A C -0.2171(3) 0.6965(3) 0.9287(3) 0.0741(17) Uani 1 1 d . . . . .
H15A H -0.2623 0.6832 0.9515 0.089 Uiso 1 1 calc R U . . .
C16A C -0.2077(3) 0.7573(3) 0.9163(2) 0.0627(14) Uani 1 1 d . . . . .
C17A C -0.1267(3) 0.8394(2) 0.8709(2) 0.0550(12) Uani 1 1 d . . . . .
C18A C -0.0586(3) 0.8573(2) 0.8428(2) 0.0596(13) Uani 1 1 d . . . . .
H18A H -0.0522 0.9000 0.8340 0.072 Uiso 1 1 calc R U . . .
C19A C 0.0023(3) 0.8139(2) 0.8265(2) 0.0574(12) Uani 1 1 d . . . . .
H19A H 0.0510 0.8265 0.8089 0.069 Uiso 1 1 calc R U . . .
C20A C -0.0081(3) 0.7527(2) 0.8357(2) 0.0544(12) Uani 1 1 d . . . . .
C21A C -0.0797(3) 0.7323(3) 0.8662(2) 0.0579(13) Uani 1 1 d . . . . .
C22A C -0.1379(3) 0.7762(2) 0.8847(2) 0.0587(13) Uani 1 1 d . . . . .
C23A C -0.2702(3) 0.8033(3) 0.9333(2) 0.0640(14) Uani 1 1 d . . . . .
C24A C -0.1939(3) 0.8883(3) 0.8831(2) 0.0584(12) Uani 1 1 d . . . . .
O1A O -0.3286(2) 0.78876(18) 0.96360(17) 0.0724(11) Uani 1 1 d . . . . .
O2A O -0.1906(2) 0.94359(18) 0.86893(16) 0.0693(10) Uani 1 1 d . . . . .
N1A N -0.2609(2) 0.8661(2) 0.91395(17) 0.0575(10) Uani 1 1 d . . . . .
C25A C -0.3294(3) 0.9152(3) 0.9218(2) 0.0621(13) Uani 1 1 d . . . . .
C26A C -0.3940(3) 0.9365(3) 0.8853(2) 0.0673(14) Uani 1 1 d . . . . .
C27A C -0.4568(3) 0.9854(3) 0.8918(3) 0.0728(16) Uani 1 1 d . . . . .
H27A H -0.5020 1.0015 0.8676 0.087 Uiso 1 1 calc R U . . .
C28A C -0.4533(4) 1.0101(3) 0.9326(3) 0.0828(19) Uani 1 1 d . . . . .
H28A H -0.4965 1.0433 0.9364 0.099 Uiso 1 1 calc R U . . .
C29A C -0.3893(4) 0.9885(3) 0.9683(3) 0.0816(18) Uani 1 1 d . . . . .
H29A H -0.3889 1.0069 0.9962 0.098 Uiso 1 1 calc R U . . .
C30A C -0.3246(3) 0.9397(3) 0.9642(3) 0.0726(16) Uani 1 1 d . . . . .
C31A C -0.3979(3) 0.9098(3) 0.8387(2) 0.0723(15) Uani 1 1 d . . . . .
H31A H -0.3495 0.8740 0.8421 0.087 Uiso 1 1 calc R U . . .
C32A C -0.4717(4) 0.8841(6) 0.8427(4) 0.145(4) Uani 1 1 d . . . . .
H32A H -0.4788 0.8558 0.8812 0.218 Uiso 1 1 calc R U . . .
H32B H -0.4662 0.8601 0.8170 0.218 Uiso 1 1 calc R U . . .
H32C H -0.5193 0.9195 0.8326 0.218 Uiso 1 1 calc R U . . .
C33A C -0.3943(10) 0.9599(5) 0.7805(4) 0.225(8) Uani 1 1 d . . . . .
H33A H -0.3449 0.9770 0.7768 0.338 Uiso 1 1 calc R U . . .
H33B H -0.4424 0.9947 0.7756 0.338 Uiso 1 1 calc R U . . .
H33C H -0.3932 0.9403 0.7519 0.338 Uiso 1 1 calc R U . . .
C34A C -0.2539(4) 0.9164(4) 1.0029(3) 0.092(2) Uani 1 1 d . . . . .
H34A H -0.2151 0.8806 0.9943 0.111 Uiso 1 1 calc R U . . .
C35A C -0.2098(5) 0.9723(5) 0.9925(4) 0.123(3) Uani 1 1 d . . . . .
H35A H -0.1626 0.9576 1.0169 0.184 Uiso 1 1 calc R U . . .
H35B H -0.2476 1.0075 1.0008 0.184 Uiso 1 1 calc R U . . .
H35C H -0.1915 0.9870 0.9532 0.184 Uiso 1 1 calc R U . . .
C36A C -0.2798(4) 0.8933(5) 1.0642(3) 0.115(3) Uani 1 1 d . . . . .
H36A H -0.2314 0.8766 1.0876 0.172 Uiso 1 1 calc R U . . .
H36B H -0.3101 0.8593 1.0710 0.172 Uiso 1 1 calc R U . . .
H36C H -0.3147 0.9289 1.0736 0.172 Uiso 1 1 calc R U . . .
C1B C 0.2672(3) 0.5648(2) 0.71620(19) 0.0494(11) Uani 1 1 d . . . . .
C2B C 0.3397(2) 0.5174(2) 0.72469(19) 0.0489(11) Uani 1 1 d . . . . .
C3B C 0.2776(3) 0.6178(2) 0.66510(19) 0.0494(11) Uani 1 1 d . . . . .
C4B C 0.3959(3) 0.5410(2) 0.67807(19) 0.0503(11) Uani 1 1 d . . . . .
C5B C 0.2301(3) 0.6771(2) 0.6351(2) 0.0550(12) Uani 1 1 d . . . . .
H5B H 0.1761 0.6905 0.6473 0.066 Uiso 1 1 calc R U . . .
C6B C 0.2639(3) 0.7161(2) 0.5866(2) 0.0535(11) Uani 1 1 d . . . . .
H6B H 0.2312 0.7562 0.5664 0.064 Uiso 1 1 calc R U . . .
C7B C 0.3418(3) 0.6999(2) 0.56627(19) 0.0490(10) Uani 1 1 d . . . . .
C8B C 0.4715(3) 0.6145(2) 0.57944(19) 0.0516(11) Uani 1 1 d . . . . .
C9B C 0.5103(3) 0.5538(2) 0.61278(19) 0.0535(12) Uani 1 1 d . . . . .
H9B H 0.5640 0.5368 0.6025 0.064 Uiso 1 1 calc R U . . .
C10B C 0.4731(3) 0.5164(2) 0.66146(19) 0.0523(11) Uani 1 1 d . . . . .
H10B H 0.5009 0.4747 0.6825 0.063 Uiso 1 1 calc R U . . .
C11B C 0.3562(3) 0.6008(2) 0.64407(19) 0.0508(11) Uani 1 1 d . . . . .
C12B C 0.3899(3) 0.6389(2) 0.5956(2) 0.0522(11) Uani 1 1 d . . . . .
C13B C 0.3786(3) 0.7410(2) 0.51674(19) 0.0478(10) Uani 1 1 d . . . . .
C14B C 0.3389(3) 0.8026(2) 0.48680(19) 0.0532(11) Uani 1 1 d . . . . .
H14B H 0.2848 0.8179 0.4976 0.064 Uiso 1 1 calc R U . . .
C15B C 0.3758(3) 0.8424(2) 0.44159(19) 0.0537(12) Uani 1 1 d . . . . .
H15B H 0.3473 0.8846 0.4224 0.064 Uiso 1 1 calc R U . . .
C16B C 0.4542(3) 0.8209(2) 0.42419(19) 0.0533(11) Uani 1 1 d . . . . .
C17B C 0.5747(3) 0.7366(2) 0.43338(19) 0.0530(11) Uani 1 1 d . . . . .
C18B C 0.6180(3) 0.6759(2) 0.4619(2) 0.0615(13) Uani 1 1 d . . . . .
H18B H 0.6713 0.6614 0.4492 0.074 Uiso 1 1 calc R U . . .
C19B C 0.5837(3) 0.6359(2) 0.5091(2) 0.0571(12) Uani 1 1 d . . . . .
H19B H 0.6143 0.5945 0.5282 0.068 Uiso 1 1 calc R U . . .
C20B C 0.5061(2) 0.6553(2) 0.52880(19) 0.0489(11) Uani 1 1 d . . . . .
C21B C 0.4603(3) 0.7172(2) 0.49971(19) 0.0506(11) Uani 1 1 d . . . . .
C22B C 0.4975(3) 0.7586(2) 0.45242(19) 0.0501(11) Uani 1 1 d . . . . .
C23B C 0.4922(3) 0.8651(2) 0.3767(2) 0.0577(12) Uani 1 1 d . . . . .
C24B C 0.6127(3) 0.7769(2) 0.3828(2) 0.0581(12) Uani 1 1 d . . . . .
O1B O 0.4617(2) 0.92182(16) 0.35505(14) 0.0647(9) Uani 1 1 d . . . . .
O2B O 0.6802(2) 0.75896(18) 0.36516(15) 0.0701(10) Uani 1 1 d . . . . .
N1B N 0.5677(2) 0.83842(19) 0.35689(16) 0.0569(10) Uani 1 1 d . . . . .
C25B C 0.6091(3) 0.8820(2) 0.3121(2) 0.0598(13) Uani 1 1 d . . . . .
C26B C 0.6509(3) 0.9192(3) 0.3263(2) 0.0696(15) Uani 1 1 d . . . . .
C27B C 0.6913(3) 0.9603(3) 0.2830(3) 0.0766(17) Uani 1 1 d . . . . .
H27B H 0.7198 0.9874 0.2911 0.092 Uiso 1 1 calc R U . . .
C28B C 0.6897(3) 0.9611(3) 0.2286(3) 0.0795(19) Uani 1 1 d . . . . .
H28B H 0.7185 0.9880 0.1997 0.095 Uiso 1 1 calc R U . . .
C29B C 0.6463(3) 0.9229(3) 0.2156(2) 0.079(2) Uani 1 1 d . . . . .
H29B H 0.6443 0.9255 0.1777 0.095 Uiso 1 1 calc R U . . .
C30B C 0.6061(3) 0.8814(3) 0.2570(2) 0.0644(15) Uani 1 1 d . . . . .
C31B C 0.6533(4) 0.9206(3) 0.3848(3) 0.0814(17) Uani 1 1 d . . . . .
H31B H 0.6221 0.8888 0.4101 0.098 Uiso 1 1 calc R U . . .
C32B C 0.7423(4) 0.9000(4) 0.4055(4) 0.109(3) Uani 1 1 d . . . . .
H32D H 0.7666 0.8578 0.4031 0.163 Uiso 1 1 calc R U . . .
H32E H 0.7424 0.8981 0.4445 0.163 Uiso 1 1 calc R U . . .
H32F H 0.7741 0.9311 0.3820 0.163 Uiso 1 1 calc R U . . .
C33B C 0.6109(5) 0.9869(4) 0.3872(4) 0.120(3) Uani 1 1 d . . . . .
H33D H 0.6130 0.9869 0.4254 0.180 Uiso 1 1 calc R U . . .
H33E H 0.5539 0.9964 0.3763 0.180 Uiso 1 1 calc R U . . .
H33F H 0.6389 1.0194 0.3614 0.180 Uiso 1 1 calc R U . . .
C34B C 0.5591(3) 0.8403(3) 0.2449(2) 0.0652(14) Uani 1 1 d . . . . .
H34B H 0.5721 0.7972 0.2745 0.078 Uiso 1 1 calc R U . . .
C35B C 0.5809(4) 0.8311(3) 0.1885(2) 0.090(2) Uani 1 1 d . . . . .
H35D H 0.5486 0.8028 0.1837 0.134 Uiso 1 1 calc R U . . .
H35E H 0.6390 0.8120 0.1873 0.134 Uiso 1 1 calc R U . . .
H35F H 0.5690 0.8725 0.1583 0.134 Uiso 1 1 calc R U . . .
C36B C 0.4642(3) 0.8640(3) 0.2457(3) 0.0772(17) Uani 1 1 d . . . . .
H36D H 0.4381 0.8345 0.2368 0.116 Uiso 1 1 calc R U . . .
H36E H 0.4493 0.9068 0.2178 0.116 Uiso 1 1 calc R U . . .
H36F H 0.4459 0.8654 0.2830 0.116 Uiso 1 1 calc R U . . .
C1C C 0.3565(2) 0.4586(2) 0.77105(19) 0.0499(11) Uani 1 1 d . . . . .
C2C C 0.3072(3) 0.4140(2) 0.79172(19) 0.0478(10) Uani 1 1 d . . . . .
C3C C 0.4338(3) 0.4327(2) 0.80254(19) 0.0482(10) Uani 1 1 d . . . . .
C4C C 0.3505(3) 0.3584(2) 0.83712(19) 0.0480(11) Uani 1 1 d . . . . .
C5C C 0.5054(3) 0.4531(2) 0.80309(19) 0.0541(12) Uani 1 1 d . . . . .
H5C H 0.5130 0.4936 0.7781 0.065 Uiso 1 1 calc R U . . .
C6C C 0.5667(3) 0.4125(2) 0.8415(2) 0.0560(12) Uani 1 1 d . . . . .
H6C H 0.6153 0.4269 0.8415 0.067 Uiso 1 1 calc R U . . .
C7C C 0.5593(3) 0.3525(2) 0.87937(19) 0.0499(11) Uani 1 1 d . . . . .
C8C C 0.4696(3) 0.2719(2) 0.91487(18) 0.0493(11) Uani 1 1 d . . . . .
C9C C 0.3931(3) 0.2592(2) 0.91081(18) 0.0476(10) Uani 1 1 d . . . . .
H9C H 0.3813 0.2196 0.9349 0.057 Uiso 1 1 calc R U . . .
C10C C 0.3333(3) 0.3017(2) 0.87320(19) 0.0503(11) Uani 1 1 d . . . . .
H10C H 0.2818 0.2914 0.8727 0.060 Uiso 1 1 calc R U . . .
C11C C 0.4263(3) 0.3722(2) 0.84169(18) 0.0478(10) Uani 1 1 d . . . . .
C12C C 0.4860(2) 0.3313(2) 0.87915(18) 0.0476(10) Uani 1 1 d . . . . .
C13C C 0.6194(3) 0.3109(2) 0.92197(19) 0.0517(11) Uani 1 1 d . . . . .
C14C C 0.6898(3) 0.3282(3) 0.9299(2) 0.0611(13) Uani 1 1 d . . . . .
H14C H 0.7012 0.3680 0.9060 0.073 Uiso 1 1 calc R U . . .
C15C C 0.7437(3) 0.2893(3) 0.9717(2) 0.0662(14) Uani 1 1 d . . . . .
H15C H 0.7911 0.3029 0.9761 0.079 Uiso 1 1 calc R U . . .
C16C C 0.7299(3) 0.2313(2) 1.0069(2) 0.0581(12) Uani 1 1 d . . . . .
C17C C 0.6498(3) 0.1488(2) 1.03336(19) 0.0517(11) Uani 1 1 d . . . . .
C18C C 0.5821(3) 0.1278(2) 1.02689(19) 0.0548(11) Uani 1 1 d . . . . .
H18C H 0.5755 0.0860 1.0494 0.066 Uiso 1 1 calc R U . . .
C19C C 0.5232(3) 0.1670(2) 0.98776(19) 0.0511(11) Uani 1 1 d . . . . .
H19C H 0.4765 0.1520 0.9843 0.061 Uiso 1 1 calc R U . . .
C20C C 0.5322(3) 0.2279(2) 0.95369(18) 0.0489(10) Uani 1 1 d . . . . .
C21C C 0.6039(3) 0.2504(2) 0.95744(19) 0.0496(11) Uani 1 1 d . . . . .
C22C C 0.6611(3) 0.2097(2) 0.99930(18) 0.0522(11) Uani 1 1 d . . . . .
C23C C 0.7829(3) 0.1942(3) 1.0557(2) 0.0666(14) Uani 1 1 d . . . . .
C24C C 0.7062(3) 0.1073(3) 1.0781(2) 0.0563(12) Uani 1 1 d . . . . .
O1C O 0.8390(2) 0.2133(2) 1.06694(17) 0.0775(11) Uani 1 1 d . . . . .
O2C O 0.7015(2) 0.05318(18) 1.10606(15) 0.0719(10) Uani 1 1 d . . . . .
N1C N 0.7665(2) 0.1341(2) 1.08908(17) 0.0593(10) Uani 1 1 d . . . . .
C25C C 0.8107(3) 0.1020(2) 1.1409(2) 0.0586(12) Uani 1 1 d . . . . .
C26C C 0.8815(3) 0.0555(3) 1.1436(2) 0.0644(13) Uani 1 1 d . . . . .
C27C C 0.9216(3) 0.0273(3) 1.1945(3) 0.0700(15) Uani 1 1 d . . . . .
H27C H 0.9706 -0.0039 1.1975 0.084 Uiso 1 1 calc R U . . .
C28C C 0.8913(3) 0.0441(3) 1.2405(2) 0.0630(13) Uani 1 1 d . . . . .
H28C H 0.9203 0.0250 1.2745 0.076 Uiso 1 1 calc R U . . .
C29C C 0.8198(3) 0.0881(3) 1.2377(2) 0.0601(12) Uani 1 1 d . . . . .
H29C H 0.7990 0.0983 1.2701 0.072 Uiso 1 1 calc R U . . .
C30C C 0.7775(3) 0.1181(2) 1.1877(2) 0.0547(12) Uani 1 1 d . . . . .
C31C C 0.9136(3) 0.0343(3) 1.0944(3) 0.0845(19) Uani 1 1 d . . . . .
H31C H 0.8752 0.0573 1.0626 0.101 Uiso 1 1 calc R U . . .
C32C C 0.9202(6) -0.0390(4) 1.1108(4) 0.139(3) Uani 1 1 d . . . . .
H32G H 0.9393 -0.0520 1.0782 0.209 Uiso 1 1 calc R U . . .
H32H H 0.8665 -0.0493 1.1232 0.209 Uiso 1 1 calc R U . . .
H32I H 0.9589 -0.0619 1.1413 0.209 Uiso 1 1 calc R U . . .
C33C C 0.9973(4) 0.0482(5) 1.0756(4) 0.132(4) Uani 1 1 d . . . . .
H33G H 1.0163 0.0341 1.0436 0.198 Uiso 1 1 calc R U . . .
H33H H 1.0354 0.0253 1.1064 0.198 Uiso 1 1 calc R U . . .
H33I H 0.9946 0.0942 1.0645 0.198 Uiso 1 1 calc R U . . .
C34C C 0.6959(3) 0.1658(3) 1.1865(2) 0.0648(14) Uani 1 1 d . . . . .
H34C H 0.6709 0.1776 1.1493 0.078 Uiso 1 1 calc R U . . .
C35C C 0.7075(4) 0.2248(3) 1.1927(3) 0.0892(19) Uani 1 1 d . . . . .
H35G H 0.6547 0.2543 1.1907 0.134 Uiso 1 1 calc R U . . .
H35H H 0.7437 0.2450 1.1626 0.134 Uiso 1 1 calc R U . . .
H35I H 0.7319 0.2146 1.2291 0.134 Uiso 1 1 calc R U . . .
C36C C 0.6360(3) 0.1357(3) 1.2320(3) 0.0842(18) Uani 1 1 d . . . . .
H36G H 0.5837 0.1661 1.2287 0.126 Uiso 1 1 calc R U . . .
H36H H 0.6584 0.1250 1.2691 0.126 Uiso 1 1 calc R U . . .
H36I H 0.6278 0.0968 1.2274 0.126 Uiso 1 1 calc R U . . .
C1D C 0.2294(3) 0.4156(2) 0.77087(19) 0.0485(10) Uani 1 1 d . . . . .
C2D C 0.1584(3) 0.4608(2) 0.7632(2) 0.0514(11) Uani 1 1 d . . . . .
C3D C 0.2148(3) 0.3607(2) 0.75769(19) 0.0507(11) Uani 1 1 d . . . . .
C4D C 0.0957(3) 0.4378(2) 0.7448(2) 0.0525(11) Uani 1 1 d . . . . .
C5D C 0.2604(3) 0.3049(2) 0.7553(2) 0.0517(11) Uani 1 1 d . . . . .
H5D H 0.3168 0.2936 0.7637 0.062 Uiso 1 1 calc R U . . .
C6D C 0.2242(3) 0.2634(2) 0.74030(19) 0.0529(11) Uani 1 1 d . . . . .
H6D H 0.2567 0.2237 0.7400 0.063 Uiso 1 1 calc R U . . .
C7D C 0.1430(3) 0.2784(2) 0.72600(19) 0.0511(11) Uani 1 1 d . . . . .
C8D C 0.0134(3) 0.3622(2) 0.70799(19) 0.0508(11) Uani 1 1 d . . . . .
C9D C -0.0236(3) 0.4233(2) 0.7105(2) 0.0597(13) Uani 1 1 d . . . . .
H9D H -0.0786 0.4400 0.6992 0.072 Uiso 1 1 calc R U . . .
C10D C 0.0145(3) 0.4607(2) 0.7281(2) 0.0566(12) Uani 1 1 d . . . . .
H10D H -0.0142 0.5013 0.7289 0.068 Uiso 1 1 calc R U . . .
C11D C 0.1323(3) 0.3770(2) 0.7418(2) 0.0514(11) Uani 1 1 d . . . . .
C12D C 0.0950(3) 0.3388(2) 0.72585(19) 0.0486(10) Uani 1 1 d . . . . .
C13D C 0.1047(3) 0.2380(2) 0.70845(19) 0.0518(11) Uani 1 1 d . . . . .
C14D C 0.1425(3) 0.1760(2) 0.7121(2) 0.0602(13) Uani 1 1 d . . . . .
H14D H 0.1945 0.1586 0.7288 0.072 Uiso 1 1 calc R U . . .
C15D C 0.1084(3) 0.1391(2) 0.6928(2) 0.0572(12) Uani 1 1 d . . . . .
H15D H 0.1362 0.0967 0.6967 0.069 Uiso 1 1 calc R U . . .
C16D C 0.0324(3) 0.1637(2) 0.6672(2) 0.0538(11) Uani 1 1 d . . . . .
C17D C -0.0896(3) 0.2492(2) 0.6411(2) 0.0567(12) Uani 1 1 d . . . . .
C18D C -0.1331(3) 0.3064(3) 0.6427(2) 0.0625(13) Uani 1 1 d . . . . .
H18D H -0.1866 0.3215 0.6282 0.075 Uiso 1 1 calc R U . . .
C19D C -0.1014(3) 0.3435(3) 0.6651(2) 0.0629(13) Uani 1 1 d . . . . .
H19D H -0.1336 0.3832 0.6656 0.075 Uiso 1 1 calc R U . . .
C20D C -0.0234(3) 0.3233(2) 0.6866(2) 0.0534(12) Uani 1 1 d . . . . .
C21D C 0.0225(3) 0.2621(2) 0.6870(2) 0.0540(11) Uani 1 1 d . . . . .
C22D C -0.0111(3) 0.2250(2) 0.6657(2) 0.0516(11) Uani 1 1 d . . . . .
C23D C -0.0004(3) 0.1250(2) 0.6436(2) 0.0565(12) Uani 1 1 d . . . . .
C24D C -0.1227(3) 0.2126(2) 0.6148(2) 0.0549(12) Uani 1 1 d . . . . .
O1D O 0.0354(2) 0.07238(16) 0.64390(16) 0.0652(9) Uani 1 1 d . . . . .
O2D O -0.18692(19) 0.23187(18) 0.59040(16) 0.0685(10) Uani 1 1 d . . . . .
N1D N -0.0757(2) 0.15232(19) 0.61705(16) 0.0540(9) Uani 1 1 d . . . . .
C25D C -0.1062(3) 0.1150(2) 0.5917(2) 0.0527(11) Uani 1 1 d . . . . .
C26D C -0.0799(3) 0.1191(3) 0.5363(2) 0.0626(13) Uani 1 1 d . . . . .
C27D C -0.1120(3) 0.0834(3) 0.5131(2) 0.0641(14) Uani 1 1 d . . . . .
H27D H -0.0964 0.0851 0.4759 0.077 Uiso 1 1 calc R U . . .
C28D C -0.1654(3) 0.0457(3) 0.5418(2) 0.0652(14) Uani 1 1 d . . . . .
H28D H -0.1883 0.0234 0.5240 0.078 Uiso 1 1 calc R U . . .
C29D C -0.1862(3) 0.0403(3) 0.5973(2) 0.0618(13) Uani 1 1 d . . . . .
H29D H -0.2205 0.0118 0.6180 0.074 Uiso 1 1 calc R U . . .
C30D C -0.1576(3) 0.0759(3) 0.6228(2) 0.0545(12) Uani 1 1 d . . . . .
C31D C -0.0184(3) 0.1585(3) 0.5055(2) 0.0700(15) Uani 1 1 d . . . . .
H31D H 0.0028 0.1739 0.5325 0.084 Uiso 1 1 calc R U . . .
C32D C -0.0564(3) 0.2169(3) 0.4566(3) 0.0787(17) Uani 1 1 d . . . . .
H32J H -0.0148 0.2416 0.4379 0.118 Uiso 1 1 calc R U . . .
H32K H -0.1008 0.2438 0.4708 0.118 Uiso 1 1 calc R U . . .
H32L H -0.0780 0.2029 0.4298 0.118 Uiso 1 1 calc R U . . .
C33D C 0.0542(4) 0.1182(4) 0.4836(3) 0.110(3) Uani 1 1 d . . . . .
H33J H 0.0805 0.0821 0.5152 0.165 Uiso 1 1 calc R U . . .
H33K H 0.0937 0.1447 0.4643 0.165 Uiso 1 1 calc R U . . .
H33L H 0.0347 0.1022 0.4574 0.165 Uiso 1 1 calc R U . . .
C34D C -0.1812(3) 0.0688(3) 0.6838(2) 0.0602(13) Uani 1 1 d . . . . .
H34D H -0.1576 0.1000 0.6933 0.072 Uiso 1 1 calc R U . . .
C35D C -0.2711(3) 0.0838(3) 0.6938(2) 0.0722(15) Uani 1 1 d . . . . .
H35J H -0.2937 0.1275 0.6697 0.108 Uiso 1 1 calc R U . . .
H35K H -0.2824 0.0800 0.7331 0.108 Uiso 1 1 calc R U . . .
H35L H -0.2963 0.0539 0.6850 0.108 Uiso 1 1 calc R U . . .
C36D C -0.1423(4) 0.0016(3) 0.7227(2) 0.0863(19) Uani 1 1 d . . . . .
H36J H -0.1572 -0.0024 0.7617 0.129 Uiso 1 1 calc R U . . .
H36K H -0.0828 -0.0052 0.7179 0.129 Uiso 1 1 calc R U . . .
H36L H -0.1619 -0.0305 0.7132 0.129 Uiso 1 1 calc R U . . .
C1E C 0.5136(3) 0.3260(2) 0.6835(3) 0.094(2) Uani 1 1 d DG . . . .
C2E C 0.5661(4) 0.3006(3) 0.64772(19) 0.102(2) Uani 1 1 d G . . . .
H2E H 0.5488 0.3069 0.6114 0.122 Uiso 1 1 calc R U . . .
C3E C 0.6438(4) 0.2660(3) 0.6651(3) 0.131(4) Uani 1 1 d G . . . .
H3E H 0.6797 0.2486 0.6406 0.157 Uiso 1 1 calc R U . . .
C4E C 0.6691(3) 0.2568(3) 0.7182(4) 0.134(3) Uani 1 1 d G . . . .
H4E H 0.7222 0.2332 0.7300 0.161 Uiso 1 1 calc R U . . .
C5E C 0.6166(5) 0.2822(3) 0.7539(2) 0.152(4) Uani 1 1 d G . . . .
H5E H 0.6339 0.2759 0.7902 0.182 Uiso 1 1 calc R U . . .
C6E C 0.5389(4) 0.3168(3) 0.7365(2) 0.120(3) Uani 1 1 d G . . . .
H6E H 0.5030 0.3342 0.7610 0.144 Uiso 1 1 calc R U . . .
C7E C 0.4296(5) 0.3597(4) 0.6651(4) 0.153(4) Uani 1 1 d D . . . .
H7E1 H 0.4311 0.3959 0.6303 0.230 Uiso 1 1 d R U . . .
H7E2 H 0.4059 0.3756 0.6954 0.230 Uiso 1 1 d R U . . .
H7E3 H 0.3961 0.3322 0.6600 0.230 Uiso 1 1 d R U . . .
C1F C -0.2420(3) 0.5163(3) 0.6083(2) 0.124(3) Uani 1 1 d DG . . . .
C2F C -0.2486(4) 0.5257(3) 0.6596(3) 0.152(4) Uani 1 1 d G . . . .
H2F H -0.2281 0.5593 0.6635 0.183 Uiso 1 1 calc R U . . .
C3F C -0.2853(4) 0.4859(4) 0.7053(2) 0.182(6) Uani 1 1 d G . . . .
H3F H -0.2898 0.4923 0.7403 0.219 Uiso 1 1 calc R U . . .
C4F C -0.3153(3) 0.4367(3) 0.6996(3) 0.126(3) Uani 1 1 d G . . . .
H4F H -0.3404 0.4095 0.7308 0.151 Uiso 1 1 calc R U . . .
C5F C -0.3086(3) 0.4273(3) 0.6483(3) 0.114(3) Uani 1 1 d G . . . .
H5F H -0.3291 0.3937 0.6444 0.137 Uiso 1 1 calc R U . . .
C6F C -0.2720(3) 0.4671(3) 0.6026(2) 0.116(3) Uani 1 1 d G . . . .
H6F H -0.2674 0.4607 0.5676 0.139 Uiso 1 1 calc R U . . .
C7F C -0.2007(4) 0.5541(5) 0.5600(4) 0.155(5) Uani 1 1 d D . . . .
H7F1 H -0.2185 0.5998 0.5544 0.232 Uiso 1 1 d R U . . .
H7F2 H -0.2125 0.5462 0.5265 0.232 Uiso 1 1 d R U . . .
H7F3 H -0.1418 0.5410 0.5665 0.232 Uiso 1 1 d R U . . .
C1G C 0.0972(4) 0.3055(4) 0.9289(3) 0.146(4) Uani 1 1 d DG . . . .
C2G C 0.0932(4) 0.2821(4) 0.8860(2) 0.177(6) Uani 1 1 d G . . . .
H2G H 0.1219 0.2974 0.8516 0.212 Uiso 1 1 calc R U . . .
C3G C 0.0473(5) 0.2363(5) 0.8935(3) 0.211(7) Uani 1 1 d G . . . .
H3G H 0.0446 0.2203 0.8642 0.253 Uiso 1 1 calc R U . . .
C4G C 0.0053(5) 0.2139(4) 0.9438(4) 0.224(8) Uani 1 1 d G . . . .
H4G H -0.0260 0.1826 0.9490 0.269 Uiso 1 1 calc R U . . .
C5G C 0.0093(4) 0.2373(4) 0.9867(3) 0.202(8) Uani 1 1 d G . . . .
H5G H -0.0193 0.2220 1.0211 0.243 Uiso 1 1 calc R U . . .
C6G C 0.0552(4) 0.2831(4) 0.9792(3) 0.145(4) Uani 1 1 d G . . . .
H6G H 0.0580 0.2991 1.0085 0.175 Uiso 1 1 calc R U . . .
C7G C 0.1363(13) 0.3591(8) 0.9249(9) 0.349(14) Uani 1 1 d D . . . .
H7G1 H 0.1669 0.3704 0.8892 0.523 Uiso 1 1 d R U . . .
H7G2 H 0.1738 0.3453 0.9560 0.523 Uiso 1 1 d R U . . .
H7G3 H 0.0951 0.3965 0.9265 0.523 Uiso 1 1 d R U . . .
C1H C 0.7501(9) 0.1371(7) 0.8651(7) 0.30(2) Uiso 0.5 1 d G . P A 1
C2H C 0.8031(10) 0.1014(6) 0.8370(7) 0.148(9) Uiso 0.5 1 d G . P A 1
H2H H 0.7959 0.0602 0.8404 0.178 Uiso 0.5 1 calc R U P A 1
C3H C 0.8665(9) 0.1260(6) 0.8039(6) 0.099(5) Uiso 0.5 1 d G . P A 1
H3H H 0.9027 0.1017 0.7847 0.118 Uiso 0.5 1 calc R U P A 1
C4H C 0.8771(7) 0.1863(6) 0.7990(5) 0.110(5) Uiso 0.5 1 d G . P A 1
H4H H 0.9204 0.2031 0.7764 0.132 Uiso 0.5 1 calc R U P A 1
C5H C 0.8241(7) 0.2219(5) 0.8271(5) 0.098(4) Uiso 0.5 1 d G . P A 1
H5H H 0.8313 0.2631 0.8238 0.117 Uiso 0.5 1 calc R U P A 1
C6H C 0.7606(8) 0.1973(7) 0.8602(6) 0.112(6) Uiso 0.5 1 d G . P A 1
H6H H 0.7245 0.2217 0.8794 0.135 Uiso 0.5 1 calc R U P A 1
C7H C 0.6932(10) 0.1128(8) 0.8792(7) 0.117(5) Uiso 0.5 1 d . . P A 1
H7H1 H 0.6454 0.1452 0.8617 0.176 Uiso 0.5 1 d R U P A 1
H7H2 H 0.6889 0.1023 0.9199 0.176 Uiso 0.5 1 d R U P A 1
H7H3 H 0.6957 0.0742 0.8701 0.176 Uiso 0.5 1 d R U P A 1
C1H1 C 0.8627(8) 0.2072(6) 0.8486(6) 0.131(6) Uiso 0.5 1 d G . P B 2
C2H1 C 0.7914(7) 0.1857(5) 0.8700(5) 0.130(7) Uiso 0.5 1 d G . P B 2
H2H1 H 0.7565 0.2038 0.8944 0.156 Uiso 0.5 1 calc R U P B 2
C3H1 C 0.7711(5) 0.1377(5) 0.8557(4) 0.076(3) Uiso 0.5 1 d G . P B 2
H3H1 H 0.7224 0.1230 0.8703 0.091 Uiso 0.5 1 calc R U P B 2
C4H1 C 0.8221(6) 0.1112(5) 0.8200(4) 0.069(3) Uiso 0.5 1 d G . P B 2
H4H1 H 0.8083 0.0785 0.8103 0.083 Uiso 0.5 1 calc R U P B 2
C5H1 C 0.8934(6) 0.1327(6) 0.7986(5) 0.106(6) Uiso 0.5 1 d G . P B 2
H5H1 H 0.9283 0.1146 0.7743 0.127 Uiso 0.5 1 calc R U P B 2
C6H1 C 0.9137(6) 0.1807(6) 0.8129(6) 0.136(7) Uiso 0.5 1 d G . P B 2
H6H1 H 0.9624 0.1954 0.7983 0.164 Uiso 0.5 1 calc R U P B 2
C7H1 C 0.8391(13) 0.2793(11) 0.8244(10) 0.168(8) Uiso 0.5 1 d . . P B 2
H7H4 H 0.7944 0.2885 0.7990 0.251 Uiso 0.5 1 d R U P B 2
H7H5 H 0.8860 0.2951 0.8029 0.251 Uiso 0.5 1 d R U P B 2
H7H6 H 0.8212 0.3006 0.8521 0.251 Uiso 0.5 1 d R U P B 2
C1I C 0.0797(4) -0.1200(4) 0.6472(4) 0.082(3) Uiso 0.5 1 d G . P C 3
C2I C 0.1488(6) -0.1679(3) 0.6511(4) 0.055(2) Uiso 0.5 1 d G . P C 3
H2I H 0.1449 -0.2115 0.6674 0.066 Uiso 0.5 1 calc R U P C 3
C3I C 0.2237(4) -0.1521(5) 0.6313(5) 0.085(4) Uiso 0.5 1 d G . P C 3
H3I H 0.2710 -0.1849 0.6340 0.102 Uiso 0.5 1 calc R U P C 3
C4I C 0.2295(5) -0.0884(6) 0.6074(5) 0.103(5) Uiso 0.5 1 d G . P C 3
H4I H 0.2807 -0.0776 0.5939 0.123 Uiso 0.5 1 calc R U P C 3
C5I C 0.1604(7) -0.0404(4) 0.6035(4) 0.068(4) Uiso 0.5 1 d G . P C 3
H5I H 0.1644 0.0032 0.5872 0.081 Uiso 0.5 1 calc R U P C 3
C6I C 0.0855(5) -0.0562(3) 0.6234(4) 0.068(3) Uiso 0.5 1 d G . P C 3
H6I H 0.0383 -0.0234 0.6207 0.082 Uiso 0.5 1 calc R U P C 3
C7I C 0.0023(9) -0.1319(8) 0.6657(7) 0.114(5) Uiso 0.5 1 d . . P C 3
H7I1 H -0.0002 -0.1724 0.6614 0.172 Uiso 0.5 1 d R U P C 3
H7I2 H -0.0398 -0.0977 0.6430 0.172 Uiso 0.5 1 d R U P C 3
H7I3 H -0.0070 -0.1357 0.7052 0.172 Uiso 0.5 1 d R U P C 3
C1I1 C 0.2461(5) -0.1264(7) 0.6206(6) 0.129(6) Uiso 0.5 1 d G . P D 4
C2I1 C 0.2141(8) -0.0611(6) 0.6014(6) 0.110(5) Uiso 0.5 1 d G . P D 4
H2I1 H 0.2485 -0.0320 0.5826 0.131 Uiso 0.5 1 calc R U P D 4
C3I1 C 0.1317(9) -0.0382(4) 0.6097(5) 0.073(4) Uiso 0.5 1 d G . P D 4
H3I1 H 0.1098 0.0064 0.5965 0.088 Uiso 0.5 1 calc R U P D 4
C4I1 C 0.0814(5) -0.0807(8) 0.6372(7) 0.190(11) Uiso 0.5 1 d G . P D 4
H4I1 H 0.0251 -0.0651 0.6428 0.228 Uiso 0.5 1 calc R U P D 4
C5I1 C 0.1134(8) -0.1461(7) 0.6564(6) 0.154(8) Uiso 0.5 1 d G . P D 4
H5I1 H 0.0790 -0.1751 0.6752 0.184 Uiso 0.5 1 calc R U P D 4
C6I1 C 0.1958(9) -0.1689(4) 0.6481(5) 0.072(3) Uiso 0.5 1 d G . P D 4
H6I1 H 0.2177 -0.2136 0.6613 0.086 Uiso 0.5 1 calc R U P D 4
C7I1 C 0.3337(13) -0.1561(12) 0.6152(11) 0.183(9) Uiso 0.5 1 d . . P D 4
H7I4 H 0.3456 -0.1523 0.5759 0.275 Uiso 0.5 1 d R U P D 4
H7I5 H 0.3484 -0.2011 0.6389 0.275 Uiso 0.5 1 d R U P D 4
H7I6 H 0.3655 -0.1313 0.6259 0.275 Uiso 0.5 1 d R U P D 4
C1J C 0.9366(6) 0.6085(3) 0.4393(3) 0.169(5) Uani 1 1 d DG . . . .
C2J C 0.8618(5) 0.6503(5) 0.4250(2) 0.137(4) Uani 1 1 d G . . . .
H2J H 0.8227 0.6405 0.4068 0.165 Uiso 1 1 calc R U . . .
C3J C 0.8443(3) 0.7065(4) 0.4372(2) 0.128(4) Uani 1 1 d G . . . .
H3J H 0.7932 0.7351 0.4274 0.154 Uiso 1 1 calc R U . . .
C4J C 0.9016(4) 0.7209(3) 0.4639(3) 0.124(3) Uani 1 1 d G . . . .
H4J H 0.8897 0.7593 0.4723 0.148 Uiso 1 1 calc R U . . .
C5J C 0.9764(3) 0.6790(4) 0.4782(2) 0.125(3) Uani 1 1 d G . . . .
H5J H 1.0156 0.6888 0.4964 0.150 Uiso 1 1 calc R U . . .
C6J C 0.9939(4) 0.6228(4) 0.4659(3) 0.140(4) Uani 1 1 d G . . . .
H6J H 1.0450 0.5942 0.4757 0.168 Uiso 1 1 calc R U . . .
C7J C 0.9466(14) 0.5519(6) 0.4253(6) 0.352(16) Uani 1 1 d D . . . .
H7J1 H 0.9446 0.5171 0.4611 0.528 Uiso 1 1 d R U . . .
H7J2 H 1.0013 0.5457 0.4083 0.528 Uiso 1 1 d R U . . .
H7J3 H 0.9064 0.5519 0.4001 0.528 Uiso 1 1 d R U . . .
C1K C 0.2451(10) 0.5375(9) 0.5626(7) 0.176(10) Uiso 0.5 1 d DG . P E 5
C2K C 0.2295(8) 0.6004(8) 0.5262(8) 0.144(8) Uiso 0.5 1 d G . P E 5
H2K H 0.1778 0.6274 0.5274 0.173 Uiso 0.5 1 calc R U P E 5
C3K C 0.2894(11) 0.6238(6) 0.4882(7) 0.132(8) Uiso 0.5 1 d G . P E 5
H3K H 0.2787 0.6667 0.4634 0.158 Uiso 0.5 1 calc R U P E 5
C4K C 0.3649(10) 0.5842(9) 0.4865(7) 0.150(10) Uiso 0.5 1 d G . P E 5
H4K H 0.4059 0.6002 0.4606 0.180 Uiso 0.5 1 calc R U P E 5
C5K C 0.3806(8) 0.5213(8) 0.5229(8) 0.168(10) Uiso 0.5 1 d G . P E 5
H5K H 0.4322 0.4943 0.5217 0.202 Uiso 0.5 1 calc R U P E 5
C6K C 0.3206(11) 0.4979(6) 0.5609(7) 0.143(8) Uiso 0.5 1 d G . P E 5
H6K H 0.3313 0.4550 0.5857 0.172 Uiso 0.5 1 calc R U P E 5
C7K C 0.1664(11) 0.5440(11) 0.5976(9) 0.168(8) Uiso 0.5 1 d D . P E 5
H7K1 H 0.1279 0.5850 0.5910 0.251 Uiso 0.5 1 d R U P E 5
H7K2 H 0.1843 0.5271 0.6365 0.251 Uiso 0.5 1 d R U P E 5
H7K3 H 0.1397 0.5137 0.5905 0.251 Uiso 0.5 1 d R U P E 5
C1K1 C 0.2948(5) 0.5115(3) 0.5691(3) 0.061(3) Uiso 0.5 1 d G . P F 6
C2K1 C 0.2307(3) 0.5644(4) 0.5563(3) 0.054(2) Uiso 0.5 1 d G . P F 6
H2K1 H 0.1822 0.5633 0.5787 0.064 Uiso 0.5 1 calc R U P F 6
C3K1 C 0.2374(4) 0.6188(3) 0.5106(3) 0.052(2) Uiso 0.5 1 d G . P F 6
H3K1 H 0.1936 0.6549 0.5019 0.063 Uiso 0.5 1 calc R U P F 6
C4K1 C 0.3084(4) 0.6203(3) 0.4778(3) 0.058(3) Uiso 0.5 1 d G . P F 6
H4K1 H 0.3130 0.6575 0.4466 0.069 Uiso 0.5 1 calc R U P F 6
C5K1 C 0.3726(4) 0.5675(4) 0.4906(3) 0.066(3) Uiso 0.5 1 d G . P F 6
H5K1 H 0.4211 0.5686 0.4682 0.079 Uiso 0.5 1 calc R U P F 6
C6K1 C 0.3658(4) 0.5131(3) 0.5362(4) 0.059(3) Uiso 0.5 1 d G . P F 6
H6K1 H 0.4097 0.4770 0.5450 0.071 Uiso 0.5 1 calc R U P F 6
C7K1 C 0.2913(15) 0.4452(12) 0.6161(12) 0.195(11) Uiso 0.5 1 d . . P F 6
H7K4 H 0.3340 0.4143 0.6053 0.292 Uiso 0.5 1 d R U P F 6
H7K5 H 0.2388 0.4325 0.6194 0.292 Uiso 0.5 1 d R U P F 6
H7K6 H 0.3044 0.4463 0.6523 0.292 Uiso 0.5 1 d R U P F 6
C1L C 0.4964(8) 0.4052(5) 0.9952(5) 0.133(6) Uiso 0.5 1 d G . P G 7
C2L C 0.4411(6) 0.3653(6) 1.0062(4) 0.071(3) Uiso 0.5 1 d DG . P G 7
H2L H 0.3939 0.3780 0.9841 0.085 Uiso 0.5 1 calc R U P G 7
C3L C 0.4548(7) 0.3069(5) 1.0497(5) 0.083(5) Uiso 0.5 1 d G . P G 7
H3L H 0.4170 0.2796 1.0572 0.100 Uiso 0.5 1 calc R U P G 7
C4L C 0.5239(9) 0.2882(6) 1.0821(6) 0.244(19) Uiso 0.5 1 d G . P G 7
H4L H 0.5332 0.2483 1.1117 0.292 Uiso 0.5 1 calc R U P G 7
C5L C 0.5792(7) 0.3281(7) 1.0710(6) 0.146(10) Uiso 0.5 1 d G . P G 7
H5L H 0.6263 0.3154 1.0932 0.176 Uiso 0.5 1 calc R U P G 7
C6L C 0.5654(7) 0.3866(6) 1.0276(6) 0.091(4) Uiso 0.5 1 d G . P G 7
H6L H 0.6032 0.4138 1.0201 0.110 Uiso 0.5 1 calc R U P G 7
C7L C 0.4708(13) 0.4621(9) 0.9505(10) 0.166(8) Uiso 0.5 1 d D . P G 7
H7L1 H 0.4403 0.4604 0.9204 0.249 Uiso 0.5 1 d R U P G 7
H7L2 H 0.5189 0.4802 0.9344 0.249 Uiso 0.5 1 d R U P G 7
H7L3 H 0.4359 0.4889 0.9698 0.249 Uiso 0.5 1 d R U P G 7
C1L1 C 0.5367(8) 0.3925(5) 1.0130(5) 0.128(6) Uiso 0.5 1 d G . P H 8
C2L1 C 0.4650(8) 0.3956(5) 0.9886(4) 0.089(4) Uiso 0.5 1 d G . P H 8
H2L1 H 0.4447 0.4316 0.9569 0.107 Uiso 0.5 1 calc R U P H 8
C3L1 C 0.4229(6) 0.3462(6) 1.0105(5) 0.094(5) Uiso 0.5 1 d G . P H 8
H3L1 H 0.3739 0.3484 0.9938 0.112 Uiso 0.5 1 calc R U P H 8
C4L1 C 0.4526(6) 0.2937(5) 1.0568(5) 0.132(10) Uiso 0.5 1 d G . P H 8
H4L1 H 0.4238 0.2599 1.0718 0.159 Uiso 0.5 1 calc R U P H 8
C5L1 C 0.5244(6) 0.2905(4) 1.0813(4) 0.064(3) Uiso 0.5 1 d G . P H 8
H5L1 H 0.5446 0.2546 1.1129 0.077 Uiso 0.5 1 calc R U P H 8
C6L1 C 0.5664(6) 0.3399(5) 1.0593(5) 0.082(4) Uiso 0.5 1 d G . P H 8
H6L1 H 0.6155 0.3378 1.0760 0.098 Uiso 0.5 1 calc R U P H 8
C7L1 C 0.5867(12) 0.4358(11) 0.9889(10) 0.150(7) Uiso 0.5 1 d . . P H 8
H7L4 H 0.6243 0.4237 0.9609 0.225 Uiso 0.5 1 d R U P H 8
H7L5 H 0.6179 0.4366 1.0190 0.225 Uiso 0.5 1 d R U P H 8
H7L6 H 0.5529 0.4783 0.9712 0.225 Uiso 0.5 1 d R U P H 8
C1M C -0.2773(8) 0.5654(6) 0.8692(7) 0.152(3) Uiso 0.5 1 d DG . P I 9
C2M C -0.2402(9) 0.5638(6) 0.8184(5) 0.152(3) Uiso 0.5 1 d DG . P I 9
H2M H -0.2499 0.6007 0.7858 0.182 Uiso 0.5 1 calc R U P I 9
C3M C -0.1890(8) 0.5080(8) 0.8155(5) 0.152(3) Uiso 0.5 1 d G . P I 9
H3M H -0.1636 0.5068 0.7808 0.182 Uiso 0.5 1 calc R U P I 9
C4M C -0.1748(8) 0.4539(6) 0.8633(7) 0.152(3) Uiso 0.5 1 d G . P I 9
H4M H -0.1398 0.4157 0.8613 0.182 Uiso 0.5 1 calc R U P I 9
C5M C -0.2119(10) 0.4555(6) 0.9140(6) 0.152(3) Uiso 0.5 1 d G . P I 9
H5M H -0.2022 0.4185 0.9467 0.182 Uiso 0.5 1 calc R U P I 9
C6M C -0.2631(9) 0.5113(8) 0.9170(5) 0.152(3) Uiso 0.5 1 d DG . P I 9
H6M H -0.2884 0.5125 0.9517 0.182 Uiso 0.5 1 calc R U P I 9
C7M C -0.353(2) 0.6123(18) 0.8648(16) 0.45(4) Uiso 0.5 1 d D . P I 9
H7M1 H -0.3889 0.5897 0.8934 0.675 Uiso 0.5 1 d R U P I 9
H7M2 H -0.3719 0.6195 0.8275 0.675 Uiso 0.5 1 d R U P I 9
H7M3 H -0.3533 0.6535 0.8687 0.675 Uiso 0.5 1 d R U P I 9
C1M1 C -0.2652(6) 0.5122(5) 0.8799(5) 0.108(5) Uiso 0.5 1 d G . P J 10
C2M1 C -0.2611(6) 0.5146(5) 0.8245(4) 0.115(5) Uiso 0.5 1 d G . P J 10
H2M1 H -0.2986 0.5461 0.7981 0.138 Uiso 0.5 1 calc R U P J 10
C3M1 C -0.2022(7) 0.4710(6) 0.8076(4) 0.133(6) Uiso 0.5 1 d G . P J 10
H3M1 H -0.1994 0.4727 0.7698 0.160 Uiso 0.5 1 calc R U P J 10
C4M1 C -0.1473(6) 0.4251(5) 0.8461(5) 0.111(5) Uiso 0.5 1 d G . P J 10
H4M1 H -0.1071 0.3953 0.8346 0.133 Uiso 0.5 1 calc R U P J 10
C5M1 C -0.1514(6) 0.4227(4) 0.9015(4) 0.105(5) Uiso 0.5 1 d G . P J 10
H5M1 H -0.1139 0.3912 0.9279 0.125 Uiso 0.5 1 calc R U P J 10
C6M1 C -0.2103(6) 0.4662(5) 0.9184(4) 0.091(4) Uiso 0.5 1 d G . P J 10
H6M1 H -0.2131 0.4646 0.9562 0.109 Uiso 0.5 1 calc R U P J 10
C7M1 C -0.3236(12) 0.5467(10) 0.9090(9) 0.135(6) Uiso 0.5 1 d . . P J 10
H7M4 H -0.3487 0.5880 0.8819 0.203 Uiso 0.5 1 d R U P J 10
H7M5 H -0.2958 0.5539 0.9375 0.203 Uiso 0.5 1 d R U P J 10
H7M6 H -0.3659 0.5225 0.9270 0.203 Uiso 0.5 1 d R U P J 10
C1N C 0.1864(6) 0.5187(4) 0.9338(5) 0.096(4) Uiso 0.5 1 d DG . P K 11
C2N C 0.2261(5) 0.5697(5) 0.9138(5) 0.087(4) Uiso 0.5 1 d G . P K 11
H2N H 0.2756 0.5661 0.8928 0.104 Uiso 0.5 1 calc R U P K 11
C3N C 0.1932(5) 0.6260(4) 0.9246(4) 0.072(3) Uiso 0.5 1 d G . P K 11
H3N H 0.2203 0.6608 0.9109 0.087 Uiso 0.5 1 calc R U P K 11
C4N C 0.1207(5) 0.6312(3) 0.9554(4) 0.071(3) Uiso 0.5 1 d G . P K 11
H4N H 0.0983 0.6696 0.9627 0.085 Uiso 0.5 1 calc R U P K 11
C5N C 0.0811(4) 0.5802(4) 0.9754(4) 0.073(3) Uiso 0.5 1 d G . P K 11
H5N H 0.0316 0.5838 0.9964 0.088 Uiso 0.5 1 calc R U P K 11
C6N C 0.1140(6) 0.5240(4) 0.9646(5) 0.077(4) Uiso 0.5 1 d G . P K 11
H6N H 0.0869 0.4892 0.9783 0.092 Uiso 0.5 1 calc R U P K 11
C7N C 0.2198(13) 0.4555(8) 0.9249(10) 0.164(8) Uiso 0.5 1 d D . P K 11
H7N1 H 0.2443 0.4645 0.8872 0.246 Uiso 0.5 1 d R U P K 11
H7N2 H 0.1751 0.4335 0.9280 0.246 Uiso 0.5 1 d R U P K 11
H7N3 H 0.2612 0.4284 0.9526 0.246 Uiso 0.5 1 d R U P K 11
C1N1 C 0.2308(10) 0.5343(9) 0.9099(9) 0.177(9) Uiso 0.5 1 d DG . P L 12
C2N1 C 0.2222(12) 0.5972(9) 0.9074(8) 0.145(8) Uiso 0.5 1 d G . P L 12
H2N1 H 0.2629 0.6206 0.8891 0.174 Uiso 0.5 1 calc R U P L 12
C3N1 C 0.1541(15) 0.6257(8) 0.9317(10) 0.202(11) Uiso 0.5 1 d G . P L 12
H3N1 H 0.1483 0.6687 0.9300 0.242 Uiso 0.5 1 calc R U P L 12
C4N1 C 0.0946(12) 0.5915(12) 0.9586(10) 0.30(2) Uiso 0.5 1 d G . P L 12
H4N1 H 0.0481 0.6110 0.9752 0.361 Uiso 0.5 1 calc R U P L 12
C5N1 C 0.1031(12) 0.5287(12) 0.9611(10) 0.221(18) Uiso 0.5 1 d G . P L 12
H5N1 H 0.0625 0.5053 0.9794 0.265 Uiso 0.5 1 calc R U P L 12
C6N1 C 0.1712(13) 0.5001(8) 0.9368(10) 0.189(12) Uiso 0.5 1 d G . P L 12
H6N1 H 0.1771 0.4572 0.9385 0.227 Uiso 0.5 1 calc R U P L 12
C7N1 C 0.3004(12) 0.5636(11) 0.8819(10) 0.171(9) Uiso 0.5 1 d D . P L 12
H7N4 H 0.2873 0.5960 0.8449 0.256 Uiso 0.5 1 d R U P L 12
H7N5 H 0.3238 0.5221 0.8777 0.256 Uiso 0.5 1 d R U P L 12
H7N6 H 0.3400 0.5756 0.8997 0.256 Uiso 0.5 1 d R U P L 12
C1O C -0.3511(17) 0.8896(10) 0.5795(9) 0.219(4) Uiso 0.5 1 d DG . P M 13
C2O C -0.4223(12) 0.8880(10) 0.5572(10) 0.219(4) Uiso 0.5 1 d G . P M 13
H2O H -0.4678 0.9227 0.5519 0.263 Uiso 0.5 1 calc R U P M 13
C3O C -0.4269(12) 0.8357(13) 0.5429(11) 0.219(4) Uiso 0.5 1 d G . P M 13
H3O H -0.4756 0.8346 0.5277 0.263 Uiso 0.5 1 calc R U P M 13
C4O C -0.3603(16) 0.7850(10) 0.5507(11) 0.219(4) Uiso 0.5 1 d G . P M 13
H4O H -0.3635 0.7492 0.5409 0.263 Uiso 0.5 1 calc R U P M 13
C5O C -0.2891(12) 0.7866(10) 0.5729(9) 0.219(4) Uiso 0.5 1 d G . P M 13
H5O H -0.2436 0.7519 0.5783 0.263 Uiso 0.5 1 calc R U P M 13
C6O C -0.2845(12) 0.8389(13) 0.5873(8) 0.219(4) Uiso 0.5 1 d G . P M 13
H6O H -0.2358 0.8400 0.6025 0.263 Uiso 0.5 1 calc R U P M 13
C7O C -0.3580(18) 0.9463(12) 0.5976(14) 0.219(4) Uiso 0.5 1 d D . P M 13
H7O1 H -0.3766 0.9859 0.5665 0.329 Uiso 0.5 1 d R U P M 13
H7O2 H -0.3051 0.9468 0.6101 0.329 Uiso 0.5 1 d R U P M 13
H7O3 H -0.3978 0.9429 0.6288 0.329 Uiso 0.5 1 d R U P M 13
C1O1 C -0.3880(17) 0.9344(9) 0.5396(9) 0.219(4) Uiso 0.5 1 d DG . P N 14
C2O1 C -0.4608(12) 0.9166(11) 0.5372(10) 0.219(4) Uiso 0.5 1 d G . P N 14
H2O1 H -0.5110 0.9464 0.5345 0.263 Uiso 0.5 1 calc R U P N 14
C3O1 C -0.4600(12) 0.8551(13) 0.5387(12) 0.219(4) Uiso 0.5 1 d G . P N 14
H3O1 H -0.5097 0.8430 0.5371 0.263 Uiso 0.5 1 calc R U P N 14
C4O1 C -0.3865(16) 0.8115(9) 0.5426(12) 0.219(4) Uiso 0.5 1 d G . P N 14
H4O1 H -0.3860 0.7695 0.5436 0.263 Uiso 0.5 1 calc R U P N 14
C5O1 C -0.3137(12) 0.8293(11) 0.5449(10) 0.219(4) Uiso 0.5 1 d G . P N 14
H5O1 H -0.2634 0.7995 0.5476 0.263 Uiso 0.5 1 calc R U P N 14
C6O1 C -0.3145(12) 0.8907(13) 0.5434(9) 0.219(4) Uiso 0.5 1 d G . P N 14
H6O1 H -0.2647 0.9029 0.5451 0.263 Uiso 0.5 1 calc R U P N 14
C7O1 C -0.3765(18) 0.9942(12) 0.5464(14) 0.219(4) Uiso 0.5 1 d D . P N 14
H7O4 H -0.3563 1.0330 0.5250 0.329 Uiso 0.5 1 d R U P N 14
H7O5 H -0.3340 0.9634 0.5714 0.329 Uiso 0.5 1 d R U P N 14
H7O6 H -0.4249 1.0049 0.5685 0.329 Uiso 0.5 1 d R U P N 14
C1P C -0.0350(14) 0.6532(13) 0.6518(12) 0.245(5) Uiso 0.5 1 d DG . P O 15
C2P C -0.0464(16) 0.6752(13) 0.6969(11) 0.245(5) Uiso 0.5 1 d DG . P O 15
H2P H -0.0029 0.6655 0.7216 0.294 Uiso 0.5 1 calc R U P O 15
C3P C -0.1214(19) 0.7114(12) 0.7057(11) 0.245(5) Uiso 0.5 1 d G . P O 15
H3P H -0.1292 0.7264 0.7365 0.294 Uiso 0.5 1 calc R U P O 15
C4P C -0.1850(14) 0.7255(10) 0.6695(13) 0.245(5) Uiso 0.5 1 d G . P O 15
H4P H -0.2363 0.7502 0.6756 0.294 Uiso 0.5 1 calc R U P O 15
C5P C -0.1736(15) 0.7035(11) 0.6245(11) 0.245(5) Uiso 0.5 1 d G . P O 15
H5P H -0.2171 0.7132 0.5998 0.294 Uiso 0.5 1 calc R U P O 15
C6P C -0.0986(18) 0.6673(12) 0.6157(10) 0.245(5) Uiso 0.5 1 d G . P O 15
H6P H -0.0908 0.6523 0.5849 0.294 Uiso 0.5 1 calc R U P O 15
C7P C 0.0556(14) 0.6218(17) 0.6455(15) 0.245(5) Uiso 0.5 1 d D . P O 15
H7P1 H 0.0742 0.6309 0.6765 0.367 Uiso 0.5 1 d R U P O 15
H7P2 H 0.0885 0.6379 0.6118 0.367 Uiso 0.5 1 d R U P O 15
H7P3 H 0.0613 0.5756 0.6556 0.367 Uiso 0.5 1 d R U P O 15
C1P1 C -0.0435(15) 0.6378(14) 0.6479(14) 0.245(5) Uiso 0.5 1 d DG . P P 16
C2P1 C -0.0499(16) 0.6537(14) 0.6962(13) 0.245(5) Uiso 0.5 1 d G . P P 16
H2P1 H -0.0021 0.6496 0.7152 0.294 Uiso 0.5 1 calc R U P P 16
C3P1 C -0.126(2) 0.6755(11) 0.7167(9) 0.245(5) Uiso 0.5 1 d G . P P 16
H3P1 H -0.1305 0.6863 0.7497 0.294 Uiso 0.5 1 calc R U P P 16
C4P1 C -0.1960(14) 0.6814(10) 0.6889(13) 0.245(5) Uiso 0.5 1 d G . P P 16
H4P1 H -0.2482 0.6963 0.7028 0.294 Uiso 0.5 1 calc R U P P 16
C5P1 C -0.1896(16) 0.6656(12) 0.6406(13) 0.245(5) Uiso 0.5 1 d G . P P 16
H5P1 H -0.2374 0.6696 0.6216 0.294 Uiso 0.5 1 calc R U P P 16
C6P1 C -0.113(2) 0.6438(12) 0.6201(10) 0.245(5) Uiso 0.5 1 d G . P P 16
H6P1 H -0.1090 0.6329 0.5871 0.294 Uiso 0.5 1 calc R U P P 16
C7P1 C 0.0323(16) 0.6058(17) 0.6216(15) 0.245(5) Uiso 0.5 1 d D . P P 16
H7P4 H 0.0736 0.6315 0.6050 0.367 Uiso 0.5 1 d R U P P 16
H7P5 H 0.0094 0.5966 0.5922 0.367 Uiso 0.5 1 d R U P P 16
H7P6 H 0.0576 0.5656 0.6499 0.367 Uiso 0.5 1 d R U P P 16
C1Q C -0.2047(12) 0.8332(12) 0.7302(11) 0.261(5) Uiso 0.5 1 d DG . P Q 17
C2Q C -0.2463(16) 0.7902(12) 0.7693(9) 0.261(5) Uiso 0.5 1 d DG . P Q 17
H2Q H -0.2201 0.7608 0.8025 0.313 Uiso 0.5 1 calc R U P Q 17
C3Q C -0.3261(16) 0.7904(13) 0.7597(12) 0.261(5) Uiso 0.5 1 d G . P Q 17
H3Q H -0.3545 0.7610 0.7863 0.313 Uiso 0.5 1 calc R U P Q 17
C4Q C -0.3644(12) 0.8335(15) 0.7110(14) 0.261(5) Uiso 0.5 1 d G . P Q 17
H4Q H -0.4189 0.8335 0.7044 0.313 Uiso 0.5 1 calc R U P Q 17
C5Q C -0.3228(15) 0.8764(13) 0.6720(10) 0.261(5) Uiso 0.5 1 d G . P Q 17
H5Q H -0.3489 0.9058 0.6387 0.313 Uiso 0.5 1 calc R U P Q 17
C6Q C -0.2429(15) 0.8763(10) 0.6816(10) 0.261(5) Uiso 0.5 1 d DG . P Q 17
H6Q H -0.2145 0.9056 0.6549 0.313 Uiso 0.5 1 calc R U P Q 17
C7Q C -0.1240(14) 0.7978(14) 0.7131(14) 0.261(5) Uiso 0.5 1 d D . P Q 17
H7Q1 H -0.0842 0.8052 0.7344 0.392 Uiso 0.5 1 d R U P Q 17
H7Q2 H -0.1149 0.8189 0.6730 0.392 Uiso 0.5 1 d R U P Q 17
H7Q3 H -0.1177 0.7518 0.7213 0.392 Uiso 0.5 1 d R U P Q 17
C1Q1 C -0.4110(12) 0.7658(11) 0.7531(11) 0.261(5) Uiso 0.5 1 d DG . P R 18
C2Q1 C -0.4022(15) 0.8181(11) 0.7059(10) 0.261(5) Uiso 0.5 1 d DG . P R 18
H2Q1 H -0.4425 0.8352 0.6778 0.313 Uiso 0.5 1 calc R U P R 18
C3Q1 C -0.3347(19) 0.8455(11) 0.6997(11) 0.261(5) Uiso 0.5 1 d G . P R 18
H3Q1 H -0.3287 0.8813 0.6675 0.313 Uiso 0.5 1 calc R U P R 18
C4Q1 C -0.2758(14) 0.8205(14) 0.7408(14) 0.261(5) Uiso 0.5 1 d G . P R 18
H4Q1 H -0.2297 0.8392 0.7366 0.313 Uiso 0.5 1 calc R U P R 18
C5Q1 C -0.2846(15) 0.7682(13) 0.7881(12) 0.261(5) Uiso 0.5 1 d G . P R 18
H5Q1 H -0.2444 0.7511 0.8162 0.313 Uiso 0.5 1 calc R U P R 18
C6Q1 C -0.3521(17) 0.7408(10) 0.7942(8) 0.261(5) Uiso 0.5 1 d DG . P R 18
H6Q1 H -0.3581 0.7051 0.8265 0.313 Uiso 0.5 1 calc R U P R 18
C7Q1 C -0.4156(19) 0.7131(13) 0.7290(14) 0.261(5) Uiso 0.5 1 d D . P R 18
H7Q4 H -0.4536 0.7297 0.6979 0.392 Uiso 0.5 1 d R U P R 18
H7Q5 H -0.4448 0.6958 0.7643 0.392 Uiso 0.5 1 d R U P R 18
H7Q6 H -0.3721 0.6792 0.7232 0.392 Uiso 0.5 1 d R U P R 18
C1R C 0.5179(8) 0.6453(7) 0.7179(5) 0.103(5) Uiso 0.5 1 d G . P S 19
C2R C 0.4353(8) 0.6549(7) 0.7318(6) 0.140(7) Uiso 0.5 1 d G . P S 19
H2R H 0.3962 0.6777 0.7033 0.168 Uiso 0.5 1 calc R U P S 19
C3R C 0.4097(8) 0.6310(9) 0.7874(7) 0.226(15) Uiso 0.5 1 d G . P S 19
H3R H 0.3532 0.6376 0.7969 0.272 Uiso 0.5 1 calc R U P S 19
C4R C 0.4668(13) 0.5976(9) 0.8290(5) 0.170(9) Uiso 0.5 1 d G . P S 19
H4R H 0.4494 0.5813 0.8670 0.204 Uiso 0.5 1 calc R U P S 19
C5R C 0.5495(11) 0.5880(8) 0.8151(6) 0.215(12) Uiso 0.5 1 d G . P S 19
H5R H 0.5885 0.5652 0.8436 0.257 Uiso 0.5 1 calc R U P S 19
C6R C 0.5751(7) 0.6119(8) 0.7595(8) 0.228(13) Uiso 0.5 1 d G . P S 19
H6R H 0.6316 0.6053 0.7500 0.274 Uiso 0.5 1 calc R U P S 19
C7R C 0.5561(12) 0.6759(11) 0.6730(9) 0.152(7) Uiso 0.5 1 d . . P S 19
H7R1 H 0.5753 0.6474 0.6514 0.228 Uiso 0.5 1 d R U P S 19
H7R2 H 0.6030 0.6867 0.6847 0.228 Uiso 0.5 1 d R U P S 19
H7R3 H 0.5207 0.7151 0.6498 0.228 Uiso 0.5 1 d R U P S 19
C1S C 0.4736(11) 0.6416(8) 0.7681(9) 0.211(5) Uiso 0.5 1 d DG . P T 20
C2S C 0.4521(11) 0.6749(11) 0.7126(8) 0.211(5) Uiso 0.5 1 d DG . P T 20
H2S H 0.4219 0.6579 0.6940 0.253 Uiso 0.5 1 calc R U P T 20
C3S C 0.4750(12) 0.7329(11) 0.6842(7) 0.211(5) Uiso 0.5 1 d G . P T 20
H3S H 0.4603 0.7556 0.6462 0.253 Uiso 0.5 1 calc R U P T 20
C4S C 0.5192(12) 0.7577(8) 0.7114(10) 0.211(5) Uiso 0.5 1 d G . P T 20
H4S H 0.5348 0.7973 0.6920 0.253 Uiso 0.5 1 calc R U P T 20
C5S C 0.5407(10) 0.7244(10) 0.7670(10) 0.211(5) Uiso 0.5 1 d G . P T 20
H5S H 0.5709 0.7414 0.7856 0.253 Uiso 0.5 1 calc R U P T 20
C6S C 0.5178(11) 0.6664(10) 0.7953(7) 0.211(5) Uiso 0.5 1 d DG . P T 20
H6S H 0.5325 0.6437 0.8333 0.253 Uiso 0.5 1 calc R U P T 20
C7S C 0.4140(16) 0.6052(15) 0.8048(11) 0.211(5) Uiso 0.5 1 d D . P T 20
H7S1 H 0.3981 0.6245 0.8340 0.316 Uiso 0.5 1 d R U P T 20
H7S2 H 0.4470 0.5621 0.8212 0.316 Uiso 0.5 1 d R U P T 20
H7S3 H 0.3650 0.6027 0.7886 0.316 Uiso 0.5 1 d R U P T 20


_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
C1A C2A 1.374(6) . ?
C1A C3A 1.500(6) . ?
C1A C2D 1.445(7) . ?
C2A C4A 1.481(7) . ?
C2A C1B 1.470(6) . ?
C3A C5A 1.401(6) . ?
C3A C11A 1.407(7) . ?
C4A C10A 1.371(7) . ?
C4A C11A 1.408(6) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.405(7) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.378(7) . ?
C7A C12A 1.441(6) . ?
C7A C13A 1.474(7) . ?
C8A C9A 1.413(6) . ?
C8A C12A 1.415(7) . ?
C8A C20A 1.457(6) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.420(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.359(6) . ?
C13A C14A 1.390(6) . ?
C13A C21A 1.437(7) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.395(7) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.357(8) . ?
C16A C22A 1.421(7) . ?
C16A C23A 1.460(7) . ?
C17A C18A 1.357(6) . ?
C17A C22A 1.414(7) . ?
C17A C24A 1.494(7) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.398(6) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.384(7) . ?
C20A C21A 1.446(6) . ?
C21A C22A 1.409(7) . ?
C23A O1A 1.221(6) . ?
C23A N1A 1.385(7) . ?
C24A O2A 1.199(6) . ?
C24A N1A 1.398(6) . ?
N1A C25A 1.467(6) . ?
C25A C26A 1.389(8) . ?
C25A C30A 1.399(8) . ?
C26A C27A 1.398(7) . ?
C26A C31A 1.530(8) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.359(9) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.366(9) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.397(8) . ?
C30A C34A 1.501(9) . ?
C31A H31A 1.0000 . ?
C31A C32A 1.471(9) . ?
C31A C33A 1.527(10) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 1.0000 . ?
C34A C35A 1.552(10) . ?
C34A C36A 1.517(9) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C1B C2B 1.413(6) . ?
C1B C3B 1.461(6) . ?
C2B C4B 1.468(6) . ?
C2B C1C 1.435(6) . ?
C3B C5B 1.399(6) . ?
C3B C11B 1.401(6) . ?
C4B C10B 1.383(6) . ?
C4B C11B 1.389(6) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.402(6) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.381(6) . ?
C7B C12B 1.424(6) . ?
C7B C13B 1.461(6) . ?
C8B C9B 1.393(6) . ?
C8B C12B 1.439(6) . ?
C8B C20B 1.459(6) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.417(6) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.392(6) . ?
C13B C14B 1.388(6) . ?
C13B C21B 1.446(6) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.386(6) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.388(6) . ?
C16B C22B 1.409(6) . ?
C16B C23B 1.474(6) . ?
C17B C18B 1.385(6) . ?
C17B C22B 1.389(6) . ?
C17B C24B 1.479(6) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.395(6) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.386(6) . ?
C20B C21B 1.422(6) . ?
C21B C22B 1.435(6) . ?
C23B O1B 1.225(6) . ?
C23B N1B 1.408(6) . ?
C24B O2B 1.217(5) . ?
C24B N1B 1.396(6) . ?
N1B C25B 1.462(6) . ?
C25B C26B 1.376(8) . ?
C25B C30B 1.417(8) . ?
C26B C27B 1.406(7) . ?
C26B C31B 1.508(9) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.384(9) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.397(9) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.386(7) . ?
C30B C34B 1.483(8) . ?
C31B H31B 1.0000 . ?
C31B C32B 1.551(9) . ?
C31B C33B 1.541(9) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34B 1.0000 . ?
C34B C35B 1.524(8) . ?
C34B C36B 1.567(7) . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C1C C2C 1.388(6) . ?
C1C C3C 1.487(6) . ?
C2C C4C 1.482(6) . ?
C2C C1D 1.450(6) . ?
C3C C5C 1.391(6) . ?
C3C C11C 1.417(6) . ?
C4C C10C 1.374(6) . ?
C4C C11C 1.409(6) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.418(6) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.396(6) . ?
C7C C12C 1.428(6) . ?
C7C C13C 1.470(6) . ?
C8C C9C 1.405(6) . ?
C8C C12C 1.412(6) . ?
C8C C20C 1.458(6) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.402(6) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.389(6) . ?
C13C C14C 1.386(7) . ?
C13C C21C 1.427(6) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.381(7) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.370(7) . ?
C16C C22C 1.415(7) . ?
C16C C23C 1.481(7) . ?
C17C C18C 1.379(7) . ?
C17C C22C 1.401(7) . ?
C17C C24C 1.464(6) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.394(6) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.391(6) . ?
C20C C21C 1.438(6) . ?
C21C C22C 1.424(6) . ?
C23C O1C 1.223(6) . ?
C23C N1C 1.411(7) . ?
C24C O2C 1.208(6) . ?
C24C N1C 1.397(6) . ?
N1C C25C 1.450(6) . ?
C25C C26C 1.395(7) . ?
C25C C30C 1.399(7) . ?
C26C C27C 1.394(7) . ?
C26C C31C 1.509(8) . ?
C27C H27C 0.9500 . ?
C27C C28C 1.376(8) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.373(7) . ?
C29C H29C 0.9500 . ?
C29C C30C 1.395(7) . ?
C30C C34C 1.544(7) . ?
C31C H31C 1.0000 . ?
C31C C32C 1.558(11) . ?
C31C C33C 1.512(9) . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
C33C H33G 0.9800 . ?
C33C H33H 0.9800 . ?
C33C H33I 0.9800 . ?
C34C H34C 1.0000 . ?
C34C C35C 1.471(8) . ?
C34C C36C 1.537(8) . ?
C35C H35G 0.9800 . ?
C35C H35H 0.9800 . ?
C35C H35I 0.9800 . ?
C36C H36G 0.9800 . ?
C36C H36H 0.9800 . ?
C36C H36I 0.9800 . ?
C1D C2D 1.371(6) . ?
C1D C3D 1.484(7) . ?
C2D C4D 1.462(7) . ?
C3D C5D 1.350(6) . ?
C3D C11D 1.415(6) . ?
C4D C10D 1.398(6) . ?
C4D C11D 1.413(7) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.409(7) . ?
C6D H6D 0.9500 . ?
C6D C7D 1.385(6) . ?
C7D C12D 1.433(6) . ?
C7D C13D 1.446(7) . ?
C8D C9D 1.416(7) . ?
C8D C12D 1.414(6) . ?
C8D C20D 1.462(7) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.387(7) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.370(7) . ?
C13D C14D 1.390(7) . ?
C13D C21D 1.453(6) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.363(7) . ?
C15D H15D 0.9500 . ?
C15D C16D 1.401(6) . ?
C16D C22D 1.416(6) . ?
C16D C23D 1.455(7) . ?
C17D C18D 1.359(7) . ?
C17D C22D 1.426(6) . ?
C17D C24D 1.467(7) . ?
C18D H18D 0.9500 . ?
C18D C19D 1.392(7) . ?
C19D H19D 0.9500 . ?
C19D C20D 1.388(6) . ?
C20D C21D 1.434(7) . ?
C21D C22D 1.393(7) . ?
C23D O1D 1.215(6) . ?
C23D N1D 1.402(6) . ?
C24D O2D 1.213(5) . ?
C24D N1D 1.409(6) . ?
N1D C25D 1.438(6) . ?
C25D C26D 1.415(7) . ?
C25D C30D 1.376(7) . ?
C26D C27D 1.385(8) . ?
C26D C31D 1.506(8) . ?
C27D H27D 0.9500 . ?
C27D C28D 1.365(8) . ?
C28D H28D 0.9500 . ?
C28D C29D 1.392(7) . ?
C29D H29D 0.9500 . ?
C29D C30D 1.393(7) . ?
C30D C34D 1.528(7) . ?
C31D H31D 1.0000 . ?
C31D C32D 1.531(8) . ?
C31D C33D 1.541(8) . ?
C32D H32J 0.9800 . ?
C32D H32K 0.9800 . ?
C32D H32L 0.9800 . ?
C33D H33J 0.9800 . ?
C33D H33K 0.9800 . ?
C33D H33L 0.9800 . ?
C34D H34D 1.0000 . ?
C34D C35D 1.491(7) . ?
C34D C36D 1.539(8) . ?
C35D H35J 0.9800 . ?
C35D H35K 0.9800 . ?
C35D H35L 0.9800 . ?
C36D H36J 0.9800 . ?
C36D H36K 0.9800 . ?
C36D H36L 0.9800 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E C7E 1.482(8) . ?
C2E H2E 0.9500 . ?
C2E C3E 1.3900 . ?
C3E H3E 0.9500 . ?
C3E C4E 1.3900 . ?
C4E H4E 0.9500 . ?
C4E C5E 1.3900 . ?
C5E H5E 0.9500 . ?
C5E C6E 1.3900 . ?
C6E H6E 0.9500 . ?
C7E H7E1 0.9805 . ?
C7E H7E2 0.9814 . ?
C7E H7E3 0.9810 . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C1F C7F 1.450(7) . ?
C2F H2F 0.9500 . ?
C2F C3F 1.3900 . ?
C3F H3F 0.9500 . ?
C3F C4F 1.3900 . ?
C4F H4F 0.9500 . ?
C4F C5F 1.3900 . ?
C5F H5F 0.9500 . ?
C5F C6F 1.3900 . ?
C6F H6F 0.9500 . ?
C7F H7F1 0.9818 . ?
C7F H7F2 0.9807 . ?
C7F H7F3 0.9804 . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C1G C7G 1.487(11) . ?
C2G H2G 0.9500 . ?
C2G C3G 1.3900 . ?
C3G H3G 0.9500 . ?
C3G C4G 1.3900 . ?
C4G H4G 0.9500 . ?
C4G C5G 1.3900 . ?
C5G H5G 0.9500 . ?
C5G C6G 1.3900 . ?
C6G H6G 0.9500 . ?
C7G H7G1 0.9807 . ?
C7G H7G2 0.9802 . ?
C7G H7G3 0.9816 . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C1H C7H 1.179(18) . ?
C2H H2H 0.9500 . ?
C2H C3H 1.3900 . ?
C3H H3H 0.9500 . ?
C3H C4H 1.3900 . ?
C4H H4H 0.9500 . ?
C4H C5H 1.3900 . ?
C5H H5H 0.9500 . ?
C5H C6H 1.3900 . ?
C6H H6H 0.9500 . ?
C7H H7H1 0.9800 . ?
C7H H7H2 0.9800 . ?
C7H H7H3 0.9800 . ?
C1H1 C2H1 1.3900 . ?
C1H1 C6H1 1.3900 . ?
C1H1 C7H1 1.51(2) . ?
C2H1 H2H1 0.9500 . ?
C2H1 C3H1 1.3900 . ?
C3H1 H3H1 0.9500 . ?
C3H1 C4H1 1.3900 . ?
C4H1 H4H1 0.9500 . ?
C4H1 C5H1 1.3900 . ?
C5H1 H5H1 0.9500 . ?
C5H1 C6H1 1.3900 . ?
C6H1 H6H1 0.9500 . ?
C7H1 H7H4 0.9800 . ?
C7H1 H7H5 0.9800 . ?
C7H1 H7H6 0.9800 . ?
C1I C2I 1.3900 . ?
C1I C6I 1.3900 . ?
C1I C7I 1.397(15) . ?
C2I H2I 0.9500 . ?
C2I C3I 1.3900 . ?
C3I H3I 0.9500 . ?
C3I C4I 1.3900 . ?
C4I H4I 0.9500 . ?
C4I C5I 1.3900 . ?
C5I H5I 0.9500 . ?
C5I C6I 1.3900 . ?
C6I H6I 0.9500 . ?
C7I H7I1 0.9800 . ?
C7I H7I2 0.9800 . ?
C7I H7I3 0.9800 . ?
C1I1 C2I1 1.3900 . ?
C1I1 C6I1 1.3900 . ?
C1I1 C7I1 1.49(2) . ?
C2I1 H2I1 0.9500 . ?
C2I1 C3I1 1.3900 . ?
C3I1 H3I1 0.9500 . ?
C3I1 C4I1 1.3900 . ?
C4I1 H4I1 0.9500 . ?
C4I1 C5I1 1.3900 . ?
C5I1 H5I1 0.9500 . ?
C5I1 C6I1 1.3900 . ?
C6I1 H6I1 0.9500 . ?
C7I1 H7I4 0.9800 . ?
C7I1 H7I5 0.9800 . ?
C7I1 H7I6 0.9799 . ?
C1J C2J 1.3900 . ?
C1J C6J 1.3900 . ?
C1J C7J 1.430(10) . ?
C2J H2J 0.9500 . ?
C2J C3J 1.3900 . ?
C3J H3J 0.9500 . ?
C3J C4J 1.3900 . ?
C4J H4J 0.9500 . ?
C4J C5J 1.3900 . ?
C5J H5J 0.9500 . ?
C5J C6J 1.3900 . ?
C6J H6J 0.9500 . ?
C7J H7J1 0.9806 . ?
C7J H7J2 0.9808 . ?
C7J H7J3 0.9803 . ?
C1K C2K 1.3900 . ?
C1K C6K 1.3900 . ?
C1K C7K 1.531(11) . ?
C2K H2K 0.9500 . ?
C2K C3K 1.3900 . ?
C3K H3K 0.9500 . ?
C3K C4K 1.3900 . ?
C4K H4K 0.9500 . ?
C4K C5K 1.3900 . ?
C5K H5K 0.9500 . ?
C5K C6K 1.3900 . ?
C6K H6K 0.9500 . ?
C7K H7K1 0.9799 . ?
C7K H7K2 0.9800 . ?
C7K H7K3 0.9801 . ?
C1K1 C2K1 1.3900 . ?
C1K1 C6K1 1.3900 . ?
C1K1 C7K1 1.58(3) . ?
C2K1 H2K1 0.9500 . ?
C2K1 C3K1 1.3900 . ?
C3K1 H3K1 0.9500 . ?
C3K1 C4K1 1.3900 . ?
C4K1 H4K1 0.9500 . ?
C4K1 C5K1 1.3900 . ?
C5K1 H5K1 0.9500 . ?
C5K1 C6K1 1.3900 . ?
C6K1 H6K1 0.9500 . ?
C7K1 H7K4 0.9800 . ?
C7K1 H7K5 0.9800 . ?
C7K1 H7K6 0.9800 . ?
C1L C2L 1.3900 . ?
C1L C6L 1.3900 . ?
C1L C7L 1.41(2) . ?
C2L H2L 0.9500 . ?
C2L C3L 1.3900 . ?
C3L H3L 0.9500 . ?
C3L C4L 1.3900 . ?
C4L H4L 0.9500 . ?
C4L C5L 1.3900 . ?
C5L H5L 0.9500 . ?
C5L C6L 1.3900 . ?
C6L H6L 0.9500 . ?
C7L H7L1 0.9800 . ?
C7L H7L2 0.9800 . ?
C7L H7L3 0.9800 . ?
C1L1 C2L1 1.3900 . ?
C1L1 C6L1 1.3900 . ?
C1L1 C7L1 1.38(2) . ?
C2L1 H2L1 0.9500 . ?
C2L1 C3L1 1.3900 . ?
C3L1 H3L1 0.9500 . ?
C3L1 C4L1 1.3900 . ?
C4L1 H4L1 0.9500 . ?
C4L1 C5L1 1.3900 . ?
C5L1 H5L1 0.9500 . ?
C5L1 C6L1 1.3900 . ?
C6L1 H6L1 0.9500 . ?
C7L1 H7L4 0.9801 . ?
C7L1 H7L5 0.9798 . ?
C7L1 H7L6 0.9800 . ?
C1M C2M 1.3900 . ?
C1M C6M 1.3900 . ?
C1M C7M 1.451(16) . ?
C2M H2M 0.9500 . ?
C2M C3M 1.3900 . ?
C3M H3M 0.9500 . ?
C3M C4M 1.3900 . ?
C4M H4M 0.9500 . ?
C4M C5M 1.3900 . ?
C5M H5M 0.9500 . ?
C5M C6M 1.3900 . ?
C6M H6M 0.9500 . ?
C7M H7M1 0.9800 . ?
C7M H7M2 0.9800 . ?
C7M H7M3 0.9800 . ?
C1M1 C2M1 1.3900 . ?
C1M1 C6M1 1.3900 . ?
C1M1 C7M1 1.44(2) . ?
C2M1 H2M1 0.9500 . ?
C2M1 C3M1 1.3900 . ?
C3M1 H3M1 0.9500 . ?
C3M1 C4M1 1.3900 . ?
C4M1 H4M1 0.9500 . ?
C4M1 C5M1 1.3900 . ?
C5M1 H5M1 0.9500 . ?
C5M1 C6M1 1.3900 . ?
C6M1 H6M1 0.9500 . ?
C7M1 H7M4 0.9800 . ?
C7M1 H7M5 0.9800 . ?
C7M1 H7M6 0.9801 . ?
C1N C2N 1.3900 . ?
C1N C6N 1.3900 . ?
C1N C7N 1.515(11) . ?
C2N H2N 0.9500 . ?
C2N C3N 1.3900 . ?
C3N H3N 0.9500 . ?
C3N C4N 1.3900 . ?
C4N H4N 0.9500 . ?
C4N C5N 1.3900 . ?
C5N H5N 0.9500 . ?
C5N C6N 1.3900 . ?
C6N H6N 0.9500 . ?
C7N H7N1 0.9800 . ?
C7N H7N2 0.9801 . ?
C7N H7N3 0.9801 . ?
C1N1 C2N1 1.3900 . ?
C1N1 C6N1 1.3900 . ?
C1N1 C7N1 1.480(12) . ?
C2N1 H2N1 0.9500 . ?
C2N1 C3N1 1.3900 . ?
C2N1 C7N1 1.57(3) . ?
C3N1 H3N1 0.9500 . ?
C3N1 C4N1 1.3900 . ?
C4N1 H4N1 0.9500 . ?
C4N1 C5N1 1.3900 . ?
C5N1 H5N1 0.9500 . ?
C5N1 C6N1 1.3900 . ?
C6N1 H6N1 0.9500 . ?
C7N1 H7N4 0.9800 . ?
C7N1 H7N5 0.9800 . ?
C7N1 H7N6 0.9800 . ?
C1O C2O 1.3900 . ?
C1O C6O 1.3900 . ?
C1O C7O 1.502(12) . ?
C2O H2O 0.9500 . ?
C2O C3O 1.3900 . ?
C3O H3O 0.9500 . ?
C3O C4O 1.3900 . ?
C4O H4O 0.9500 . ?
C4O C5O 1.3900 . ?
C5O H5O 0.9500 . ?
C5O C6O 1.3900 . ?
C6O H6O 0.9500 . ?
C7O H7O1 0.9800 . ?
C7O H7O2 0.9800 . ?
C7O H7O3 0.9800 . ?
C1O1 C2O1 1.3900 . ?
C1O1 C6O1 1.3900 . ?
C1O1 C7O1 1.494(12) . ?
C2O1 H2O1 0.9500 . ?
C2O1 C3O1 1.3900 . ?
C3O1 H3O1 0.9500 . ?
C3O1 C4O1 1.3900 . ?
C4O1 H4O1 0.9500 . ?
C4O1 C5O1 1.3900 . ?
C5O1 H5O1 0.9500 . ?
C5O1 C6O1 1.3900 . ?
C6O1 H6O1 0.9500 . ?
C7O1 H7O4 0.9799 . ?
C7O1 H7O5 0.9800 . ?
C7O1 H7O6 0.9800 . ?
C1P C2P 1.3900 . ?
C1P C6P 1.3900 . ?
C1P C7P 1.550(12) . ?
C2P H2P 0.9500 . ?
C2P C3P 1.3900 . ?
C3P H3P 0.9500 . ?
C3P C4P 1.3900 . ?
C4P H4P 0.9500 . ?
C4P C5P 1.3900 . ?
C5P H5P 0.9500 . ?
C5P C6P 1.3900 . ?
C6P H6P 0.9500 . ?
C7P H7P1 0.9800 . ?
C7P H7P2 0.9800 . ?
C7P H7P3 0.9800 . ?
C1P1 C2P1 1.3900 . ?
C1P1 C6P1 1.3900 . ?
C1P1 C7P1 1.540(12) . ?
C2P1 H2P1 0.9500 . ?
C2P1 C3P1 1.3900 . ?
C3P1 H3P1 0.9500 . ?
C3P1 C4P1 1.3900 . ?
C4P1 H4P1 0.9500 . ?
C4P1 C5P1 1.3900 . ?
C5P1 H5P1 0.9500 . ?
C5P1 C6P1 1.3900 . ?
C6P1 H6P1 0.9500 . ?
C7P1 H7P4 0.9800 . ?
C7P1 H7P5 0.9800 . ?
C7P1 H7P6 0.9800 . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C1Q C7Q 1.524(11) . ?
C2Q H2Q 0.9500 . ?
C2Q C3Q 1.3900 . ?
C3Q H3Q 0.9500 . ?
C3Q C4Q 1.3900 . ?
C4Q H4Q 0.9500 . ?
C4Q C5Q 1.3900 . ?
C5Q H5Q 0.9500 . ?
C5Q C6Q 1.3900 . ?
C6Q H6Q 0.9500 . ?
C7Q H7Q1 0.9800 . ?
C7Q H7Q2 0.9800 . ?
C7Q H7Q3 0.9801 . ?
C1Q1 C2Q1 1.3900 . ?
C1Q1 C6Q1 1.3900 . ?
C1Q1 C7Q1 1.554(11) . ?
C2Q1 H2Q1 0.9500 . ?
C2Q1 C3Q1 1.3900 . ?
C3Q1 H3Q1 0.9500 . ?
C3Q1 C4Q1 1.3900 . ?
C4Q1 H4Q1 0.9500 . ?
C4Q1 C5Q1 1.3900 . ?
C5Q1 H5Q1 0.9500 . ?
C5Q1 C6Q1 1.3900 . ?
C6Q1 H6Q1 0.9500 . ?
C7Q1 H7Q4 0.9800 . ?
C7Q1 H7Q5 0.9800 . ?
C7Q1 H7Q6 0.9800 . ?
C1R C2R 1.3900 . ?
C1R C6R 1.3900 . ?
C1R C7R 1.31(2) . ?
C2R H2R 0.9500 . ?
C2R C3R 1.3900 . ?
C3R H3R 0.9500 . ?
C3R C4R 1.3900 . ?
C4R H4R 0.9500 . ?
C4R C5R 1.3900 . ?
C5R H5R 0.9500 . ?
C5R C6R 1.3900 . ?
C6R H6R 0.9500 . ?
C7R H7R1 0.9800 . ?
C7R H7R2 0.9800 . ?
C7R H7R3 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.491(11) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.3900 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.3900 . ?
C4S H4S 0.9500 . ?
C4S C5S 1.3900 . ?
C5S H5S 0.9500 . ?
C5S C6S 1.3900 . ?
C6S H6S 0.9500 . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 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
C2A C1A C3A 106.9(4) . . ?
C2A C1A C2D 127.7(4) . . ?
C2D C1A C3A 125.3(4) . . ?
C1A C2A C4A 109.6(4) . . ?
C1A C2A C1B 127.9(4) . . ?
C1B C2A C4A 122.2(4) . . ?
C5A C3A C1A 135.1(5) . . ?
C5A C3A C11A 117.8(4) . . ?
C11A C3A C1A 107.1(4) . . ?
C10A C4A C2A 135.8(4) . . ?
C10A C4A C11A 117.9(4) . . ?
C11A C4A C2A 106.3(4) . . ?
C3A C5A H5A 121.0 . . ?
C3A C5A C6A 118.0(5) . . ?
C6A C5A H5A 121.0 . . ?
C5A C6A H6A 118.2 . . ?
C7A C6A C5A 123.7(4) . . ?
C7A C6A H6A 118.2 . . ?
C6A C7A C12A 118.4(4) . . ?
C6A C7A C13A 125.3(4) . . ?
C12A C7A C13A 116.2(5) . . ?
C9A C8A C12A 118.2(4) . . ?
C9A C8A C20A 123.2(5) . . ?
C12A C8A C20A 118.6(4) . . ?
C8A C9A H9A 119.2 . . ?
C8A C9A C10A 121.6(5) . . ?
C10A C9A H9A 119.2 . . ?
C4A C10A C9A 119.3(4) . . ?
C4A C10A H10A 120.4 . . ?
C9A C10A H10A 120.4 . . ?
C3A C11A C4A 110.1(4) . . ?
C12A C11A C3A 125.0(4) . . ?
C12A C11A C4A 124.9(5) . . ?
C8A C12A C7A 124.8(4) . . ?
C11A C12A C7A 117.2(5) . . ?
C11A C12A C8A 118.1(4) . . ?
C14A C13A C7A 122.1(5) . . ?
C14A C13A C21A 118.0(5) . . ?
C21A C13A C7A 119.8(4) . . ?
C13A C14A H14A 119.4 . . ?
C13A C14A C15A 121.2(5) . . ?
C15A C14A H14A 119.4 . . ?
C14A C15A H15A 119.1 . . ?
C16A C15A C14A 121.8(5) . . ?
C16A C15A H15A 119.1 . . ?
C15A C16A C22A 119.1(5) . . ?
C15A C16A C23A 120.3(4) . . ?
C22A C16A C23A 120.6(5) . . ?
C18A C17A C22A 121.0(4) . . ?
C18A C17A C24A 119.5(5) . . ?
C22A C17A C24A 119.3(4) . . ?
C17A C18A H18A 119.6 . . ?
C17A C18A C19A 120.9(5) . . ?
C19A C18A H18A 119.6 . . ?
C18A C19A H19A 119.8 . . ?
C20A C19A C18A 120.4(4) . . ?
C20A C19A H19A 119.8 . . ?
C19A C20A C8A 122.0(4) . . ?
C19A C20A C21A 119.5(4) . . ?
C21A C20A C8A 118.6(5) . . ?
C13A C21A C20A 121.9(4) . . ?
C22A C21A C13A 119.5(4) . . ?
C22A C21A C20A 118.6(5) . . ?
C17A C22A C16A 120.4(4) . . ?
C21A C22A C16A 120.2(5) . . ?
C21A C22A C17A 119.4(4) . . ?
O1A C23A C16A 123.3(5) . . ?
O1A C23A N1A 119.7(5) . . ?
N1A C23A C16A 117.1(4) . . ?
O2A C24A C17A 122.6(5) . . ?
O2A C24A N1A 120.9(4) . . ?
N1A C24A C17A 116.5(5) . . ?
C23A N1A C24A 125.6(4) . . ?
C23A N1A C25A 118.2(4) . . ?
C24A N1A C25A 116.0(4) . . ?
C26A C25A N1A 118.1(5) . . ?
C26A C25A C30A 123.5(5) . . ?
C30A C25A N1A 118.3(5) . . ?
C25A C26A C27A 117.2(6) . . ?
C25A C26A C31A 123.0(5) . . ?
C27A C26A C31A 119.9(6) . . ?
C26A C27A H27A 119.9 . . ?
C28A C27A C26A 120.3(6) . . ?
C28A C27A H27A 119.9 . . ?
C27A C28A H28A 119.1 . . ?
C27A C28A C29A 121.9(6) . . ?
C29A C28A H28A 119.1 . . ?
C28A C29A H29A 119.5 . . ?
C28A C29A C30A 120.9(6) . . ?
C30A C29A H29A 119.5 . . ?
C25A C30A C34A 122.7(5) . . ?
C29A C30A C25A 116.2(6) . . ?
C29A C30A C34A 121.1(6) . . ?
C26A C31A H31A 107.9 . . ?
C32A C31A C26A 112.7(5) . . ?
C32A C31A H31A 107.9 . . ?
C32A C31A C33A 108.2(9) . . ?
C33A C31A C26A 111.9(6) . . ?
C33A C31A H31A 107.9 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30A C34A H34A 109.1 . . ?
C30A C34A C35A 108.3(7) . . ?
C30A C34A C36A 112.7(5) . . ?
C35A C34A H34A 109.1 . . ?
C36A C34A H34A 109.1 . . ?
C36A C34A C35A 108.6(6) . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C2B C1B C2A 127.7(4) . . ?
C2B C1B C3B 108.3(4) . . ?
C3B C1B C2A 123.8(4) . . ?
C1B C2B C4B 106.9(4) . . ?
C1B C2B C1C 126.6(4) . . ?
C1C C2B C4B 126.5(4) . . ?
C5B C3B C1B 136.1(4) . . ?
C5B C3B C11B 117.5(4) . . ?
C11B C3B C1B 106.4(4) . . ?
C10B C4B C2B 134.8(4) . . ?
C10B C4B C11B 117.8(4) . . ?
C11B C4B C2B 107.3(4) . . ?
C3B C5B H5B 120.7 . . ?
C3B C5B C6B 118.5(4) . . ?
C6B C5B H5B 120.7 . . ?
C5B C6B H6B 118.0 . . ?
C7B C6B C5B 124.1(4) . . ?
C7B C6B H6B 118.0 . . ?
C6B C7B C12B 117.9(4) . . ?
C6B C7B C13B 124.6(4) . . ?
C12B C7B C13B 117.5(4) . . ?
C9B C8B C12B 117.7(4) . . ?
C9B C8B C20B 125.4(4) . . ?
C12B C8B C20B 116.9(4) . . ?
C8B C9B H9B 118.7 . . ?
C8B C9B C10B 122.7(4) . . ?
C10B C9B H9B 118.7 . . ?
C4B C10B C9B 119.6(4) . . ?
C4B C10B H10B 120.2 . . ?
C9B C10B H10B 120.2 . . ?
C4B C11B C3B 111.0(4) . . ?
C4B C11B C12B 124.6(4) . . ?
C12B C11B C3B 124.4(4) . . ?
C7B C12B C8B 124.8(4) . . ?
C11B C12B C7B 117.6(4) . . ?
C11B C12B C8B 117.6(4) . . ?
C14B C13B C7B 122.3(4) . . ?
C14B C13B C21B 119.1(4) . . ?
C21B C13B C7B 118.5(4) . . ?
C13B C14B H14B 119.0 . . ?
C15B C14B C13B 122.0(4) . . ?
C15B C14B H14B 119.0 . . ?
C14B C15B H15B 119.9 . . ?
C14B C15B C16B 120.3(4) . . ?
C16B C15B H15B 119.9 . . ?
C15B C16B C22B 120.6(4) . . ?
C15B C16B C23B 118.8(4) . . ?
C22B C16B C23B 120.6(4) . . ?
C18B C17B C22B 120.2(4) . . ?
C18B C17B C24B 118.5(4) . . ?
C22B C17B C24B 121.4(4) . . ?
C17B C18B H18B 119.9 . . ?
C17B C18B C19B 120.3(4) . . ?
C19B C18B H18B 119.9 . . ?
C18B C19B H19B 119.2 . . ?
C20B C19B C18B 121.5(4) . . ?
C20B C19B H19B 119.2 . . ?
C19B C20B C8B 121.6(4) . . ?
C19B C20B C21B 119.0(4) . . ?
C21B C20B C8B 119.4(4) . . ?
C20B C21B C13B 122.8(4) . . ?
C20B C21B C22B 118.8(4) . . ?
C22B C21B C13B 118.4(4) . . ?
C16B C22B C21B 119.7(4) . . ?
C17B C22B C16B 120.2(4) . . ?
C17B C22B C21B 120.1(4) . . ?
O1B C23B C16B 123.5(4) . . ?
O1B C23B N1B 120.5(4) . . ?
N1B C23B C16B 116.1(4) . . ?
O2B C24B C17B 122.9(4) . . ?
O2B C24B N1B 121.0(4) . . ?
N1B C24B C17B 116.1(4) . . ?
C23B N1B C25B 117.1(4) . . ?
C24B N1B C23B 125.0(4) . . ?
C24B N1B C25B 116.8(4) . . ?
C26B C25B N1B 118.2(5) . . ?
C26B C25B C30B 124.1(5) . . ?
C30B C25B N1B 117.7(5) . . ?
C25B C26B C27B 117.7(6) . . ?
C25B C26B C31B 124.2(5) . . ?
C27B C26B C31B 118.0(6) . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B C26B 119.9(7) . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B H28B 119.5 . . ?
C27B C28B C29B 121.0(5) . . ?
C29B C28B H28B 119.5 . . ?
C28B C29B H29B 119.5 . . ?
C30B C29B C28B 121.0(6) . . ?
C30B C29B H29B 119.5 . . ?
C25B C30B C34B 121.0(5) . . ?
C29B C30B C25B 116.3(6) . . ?
C29B C30B C34B 122.6(6) . . ?
C26B C31B H31B 107.7 . . ?
C26B C31B C32B 110.5(5) . . ?
C26B C31B C33B 110.6(6) . . ?
C32B C31B H31B 107.7 . . ?
C33B C31B H31B 107.7 . . ?
C33B C31B C32B 112.5(7) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C30B C34B H34B 107.2 . . ?
C30B C34B C35B 113.9(5) . . ?
C30B C34B C36B 114.9(5) . . ?
C35B C34B H34B 107.2 . . ?
C35B C34B C36B 106.0(5) . . ?
C36B C34B H34B 107.2 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C2B C1C C3C 124.9(4) . . ?
C2C C1C C2B 126.7(4) . . ?
C2C C1C C3C 108.2(4) . . ?
C1C C2C C4C 108.8(4) . . ?
C1C C2C C1D 128.1(4) . . ?
C1D C2C C4C 122.9(4) . . ?
C5C C3C C1C 136.8(4) . . ?
C5C C3C C11C 117.2(4) . . ?
C11C C3C C1C 106.0(4) . . ?
C10C C4C C2C 135.9(4) . . ?
C10C C4C C11C 118.0(4) . . ?
C11C C4C C2C 106.1(4) . . ?
C3C C5C H5C 120.5 . . ?
C3C C5C C6C 119.0(4) . . ?
C6C C5C H5C 120.5 . . ?
C5C C6C H6C 118.3 . . ?
C7C C6C C5C 123.4(4) . . ?
C7C C6C H6C 118.3 . . ?
C6C C7C C12C 118.0(4) . . ?
C6C C7C C13C 124.9(4) . . ?
C12C C7C C13C 117.1(4) . . ?
C9C C8C C12C 117.5(4) . . ?
C9C C8C C20C 124.0(4) . . ?
C12C C8C C20C 118.5(4) . . ?
C8C C9C H9C 118.2 . . ?
C10C C9C C8C 123.7(4) . . ?
C10C C9C H9C 118.2 . . ?
C4C C10C C9C 118.7(4) . . ?
C4C C10C H10C 120.7 . . ?
C9C C10C H10C 120.7 . . ?
C4C C11C C3C 111.0(4) . . ?
C12C C11C C3C 124.8(4) . . ?
C12C C11C C4C 124.2(4) . . ?
C8C C12C C7C 124.5(4) . . ?
C11C C12C C7C 117.6(4) . . ?
C11C C12C C8C 117.9(4) . . ?
C14C C13C C7C 123.0(4) . . ?
C14C C13C C21C 118.5(4) . . ?
C21C C13C C7C 118.5(4) . . ?
C13C C14C H14C 119.1 . . ?
C15C C14C C13C 121.8(5) . . ?
C15C C14C H14C 119.1 . . ?
C14C C15C H15C 119.5 . . ?
C16C C15C C14C 121.0(5) . . ?
C16C C15C H15C 119.5 . . ?
C15C C16C C22C 119.7(5) . . ?
C15C C16C C23C 119.8(5) . . ?
C22C C16C C23C 120.2(5) . . ?
C18C C17C C22C 119.9(4) . . ?
C18C C17C C24C 118.3(4) . . ?
C22C C17C C24C 121.7(4) . . ?
C17C C18C H18C 119.6 . . ?
C17C C18C C19C 120.9(4) . . ?
C19C C18C H18C 119.6 . . ?
C18C C19C H19C 119.7 . . ?
C20C C19C C18C 120.6(4) . . ?
C20C C19C H19C 119.7 . . ?
C19C C20C C8C 122.2(4) . . ?
C19C C20C C21C 120.1(4) . . ?
C21C C20C C8C 117.6(4) . . ?
C13C C21C C20C 123.3(4) . . ?
C22C C21C C13C 119.2(4) . . ?
C22C C21C C20C 117.4(4) . . ?
C16C C22C C21C 119.5(4) . . ?
C17C C22C C16C 119.6(4) . . ?
C17C C22C C21C 120.9(4) . . ?
O1C C23C C16C 122.9(5) . . ?
O1C C23C N1C 120.5(5) . . ?
N1C C23C C16C 116.6(5) . . ?
O2C C24C C17C 123.7(5) . . ?
O2C C24C N1C 119.8(5) . . ?
N1C C24C C17C 116.5(4) . . ?
C23C N1C C25C 116.3(4) . . ?
C24C N1C C23C 124.5(4) . . ?
C24C N1C C25C 118.9(4) . . ?
C26C C25C N1C 120.5(5) . . ?
C26C C25C C30C 122.4(5) . . ?
C30C C25C N1C 117.1(4) . . ?
C25C C26C C31C 122.4(5) . . ?
C27C C26C C25C 117.3(5) . . ?
C27C C26C C31C 120.2(5) . . ?
C26C C27C H27C 119.5 . . ?
C28C C27C C26C 121.0(5) . . ?
C28C C27C H27C 119.5 . . ?
C27C C28C H28C 119.6 . . ?
C29C C28C C27C 120.8(5) . . ?
C29C C28C H28C 119.6 . . ?
C28C C29C H29C 119.7 . . ?
C28C C29C C30C 120.5(5) . . ?
C30C C29C H29C 119.7 . . ?
C25C C30C C34C 123.1(4) . . ?
C29C C30C C25C 117.8(5) . . ?
C29C C30C C34C 119.1(5) . . ?
C26C C31C H31C 109.1 . . ?
C26C C31C C32C 110.2(6) . . ?
C26C C31C C33C 111.5(6) . . ?
C32C C31C H31C 109.1 . . ?
C33C C31C H31C 109.1 . . ?
C33C C31C C32C 107.9(7) . . ?
C31C C32C H32G 109.5 . . ?
C31C C32C H32H 109.5 . . ?
C31C C32C H32I 109.5 . . ?
H32G C32C H32H 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
C31C C33C H33G 109.5 . . ?
C31C C33C H33H 109.5 . . ?
C31C C33C H33I 109.5 . . ?
H33G C33C H33H 109.5 . . ?
H33G C33C H33I 109.5 . . ?
H33H C33C H33I 109.5 . . ?
C30C C34C H34C 107.8 . . ?
C35C C34C C30C 112.0(4) . . ?
C35C C34C H34C 107.8 . . ?
C35C C34C C36C 109.7(5) . . ?
C36C C34C C30C 111.4(5) . . ?
C36C C34C H34C 107.8 . . ?
C34C C35C H35G 109.5 . . ?
C34C C35C H35H 109.5 . . ?
C34C C35C H35I 109.5 . . ?
H35G C35C H35H 109.5 . . ?
H35G C35C H35I 109.5 . . ?
H35H C35C H35I 109.5 . . ?
C34C C36C H36G 109.5 . . ?
C34C C36C H36H 109.5 . . ?
C34C C36C H36I 109.5 . . ?
H36G C36C H36H 109.5 . . ?
H36G C36C H36I 109.5 . . ?
H36H C36C H36I 109.5 . . ?
C2C C1D C3D 121.3(4) . . ?
C2D C1D C2C 130.1(5) . . ?
C2D C1D C3D 108.5(4) . . ?
C1A C2D C4D 126.0(4) . . ?
C1D C2D C1A 125.1(4) . . ?
C1D C2D C4D 108.8(4) . . ?
C5D C3D C1D 135.9(4) . . ?
C5D C3D C11D 118.0(5) . . ?
C11D C3D C1D 106.0(4) . . ?
C10D C4D C2D 137.5(5) . . ?
C10D C4D C11D 115.6(5) . . ?
C11D C4D C2D 106.9(4) . . ?
C3D C5D H5D 120.1 . . ?
C3D C5D C6D 119.8(4) . . ?
C6D C5D H5D 120.1 . . ?
C5D C6D H6D 118.8 . . ?
C7D C6D C5D 122.5(4) . . ?
C7D C6D H6D 118.8 . . ?
C6D C7D C12D 118.2(5) . . ?
C6D C7D C13D 123.9(4) . . ?
C12D C7D C13D 117.9(4) . . ?
C9D C8D C20D 126.3(4) . . ?
C12D C8D C9D 115.6(5) . . ?
C12D C8D C20D 118.0(4) . . ?
C8D C9D H9D 117.5 . . ?
C10D C9D C8D 125.0(4) . . ?
C10D C9D H9D 117.5 . . ?
C4D C10D H10D 120.4 . . ?
C9D C10D C4D 119.1(5) . . ?
C9D C10D H10D 120.4 . . ?
C4D C11D C3D 109.8(5) . . ?
C12D C11D C3D 124.1(4) . . ?
C12D C11D C4D 126.0(4) . . ?
C8D C12D C7D 124.0(5) . . ?
C11D C12D C7D 117.3(4) . . ?
C11D C12D C8D 118.6(4) . . ?
C7D C13D C21D 119.3(4) . . ?
C14D C13D C7D 122.9(4) . . ?
C14D C13D C21D 117.8(5) . . ?
C13D C14D H14D 118.5 . . ?
C15D C14D C13D 123.1(4) . . ?
C15D C14D H14D 118.5 . . ?
C14D C15D H15D 120.1 . . ?
C14D C15D C16D 119.8(4) . . ?
C16D C15D H15D 120.1 . . ?
C15D C16D C22D 119.3(5) . . ?
C15D C16D C23D 118.9(4) . . ?
C22D C16D C23D 121.8(4) . . ?
C18D C17D C22D 118.9(5) . . ?
C18D C17D C24D 120.8(4) . . ?
C22D C17D C24D 120.3(4) . . ?
C17D C18D H18D 119.1 . . ?
C17D C18D C19D 121.8(5) . . ?
C19D C18D H18D 119.1 . . ?
C18D C19D H19D 119.5 . . ?
C20D C19D C18D 121.0(5) . . ?
C20D C19D H19D 119.5 . . ?
C19D C20D C8D 122.6(4) . . ?
C19D C20D C21D 118.1(5) . . ?
C21D C20D C8D 119.3(4) . . ?
C20D C21D C13D 121.2(5) . . ?
C22D C21D C13D 118.8(4) . . ?
C22D C21D C20D 120.0(4) . . ?
C16D C22D C17D 119.2(5) . . ?
C21D C22D C16D 120.8(4) . . ?
C21D C22D C17D 120.0(4) . . ?
O1D C23D C16D 123.5(4) . . ?
O1D C23D N1D 119.5(5) . . ?
N1D C23D C16D 116.9(4) . . ?
O2D C24D C17D 123.7(4) . . ?
O2D C24D N1D 118.9(5) . . ?
N1D C24D C17D 117.4(4) . . ?
C23D N1D C24D 124.2(4) . . ?
C23D N1D C25D 116.8(4) . . ?
C24D N1D C25D 119.0(4) . . ?
C26D C25D N1D 118.1(4) . . ?
C30D C25D N1D 118.6(4) . . ?
C30D C25D C26D 123.3(5) . . ?
C25D C26D C31D 121.4(5) . . ?
C27D C26D C25D 116.2(5) . . ?
C27D C26D C31D 122.4(5) . . ?
C26D C27D H27D 118.8 . . ?
C28D C27D C26D 122.4(5) . . ?
C28D C27D H27D 118.8 . . ?
C27D C28D H28D 120.2 . . ?
C27D C28D C29D 119.6(5) . . ?
C29D C28D H28D 120.2 . . ?
C28D C29D H29D 119.5 . . ?
C28D C29D C30D 120.9(5) . . ?
C30D C29D H29D 119.5 . . ?
C25D C30D C29D 117.5(5) . . ?
C25D C30D C34D 122.7(5) . . ?
C29D C30D C34D 119.8(5) . . ?
C26D C31D H31D 108.1 . . ?
C26D C31D C32D 111.9(4) . . ?
C26D C31D C33D 111.1(5) . . ?
C32D C31D H31D 108.1 . . ?
C32D C31D C33D 109.4(5) . . ?
C33D C31D H31D 108.1 . . ?
C31D C32D H32J 109.5 . . ?
C31D C32D H32K 109.5 . . ?
C31D C32D H32L 109.5 . . ?
H32J C32D H32K 109.5 . . ?
H32J C32D H32L 109.5 . . ?
H32K C32D H32L 109.5 . . ?
C31D C33D H33J 109.5 . . ?
C31D C33D H33K 109.5 . . ?
C31D C33D H33L 109.5 . . ?
H33J C33D H33K 109.5 . . ?
H33J C33D H33L 109.5 . . ?
H33K C33D H33L 109.5 . . ?
C30D C34D H34D 107.3 . . ?
C30D C34D C36D 110.1(4) . . ?
C35D C34D C30D 113.2(4) . . ?
C35D C34D H34D 107.3 . . ?
C35D C34D C36D 111.4(5) . . ?
C36D C34D H34D 107.3 . . ?
C34D C35D H35J 109.5 . . ?
C34D C35D H35K 109.5 . . ?
C34D C35D H35L 109.5 . . ?
H35J C35D H35K 109.5 . . ?
H35J C35D H35L 109.5 . . ?
H35K C35D H35L 109.5 . . ?
C34D C36D H36J 109.5 . . ?
C34D C36D H36K 109.5 . . ?
C34D C36D H36L 109.5 . . ?
H36J C36D H36K 109.5 . . ?
H36J C36D H36L 109.5 . . ?
H36K C36D H36L 109.5 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E C7E 118.9(6) . . ?
C6E C1E C7E 121.0(6) . . ?
C1E C2E H2E 120.0 . . ?
C1E C2E C3E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C4E C5E H5E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C1E C6E H6E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
C1E C7E H7E1 110.1 . . ?
C1E C7E H7E2 104.1 . . ?
C1E C7E H7E3 114.0 . . ?
H7E1 C7E H7E2 109.4 . . ?
H7E1 C7E H7E3 109.5 . . ?
H7E2 C7E H7E3 109.5 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F C7F 122.5(7) . . ?
C6F C1F C7F 117.4(7) . . ?
C1F C2F H2F 120.0 . . ?
C1F C2F C3F 120.0 . . ?
C3F C2F H2F 120.0 . . ?
C2F C3F H3F 120.0 . . ?
C4F C3F C2F 120.0 . . ?
C4F C3F H3F 120.0 . . ?
C3F C4F H4F 120.0 . . ?
C3F C4F C5F 120.0 . . ?
C5F C4F H4F 120.0 . . ?
C4F C5F H5F 120.0 . . ?
C6F C5F C4F 120.0 . . ?
C6F C5F H5F 120.0 . . ?
C1F C6F H6F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C5F C6F H6F 120.0 . . ?
C1F C7F H7F1 110.8 . . ?
C1F C7F H7F2 109.4 . . ?
C1F C7F H7F3 108.2 . . ?
H7F1 C7F H7F2 109.5 . . ?
H7F1 C7F H7F3 109.5 . . ?
H7F2 C7F H7F3 109.4 . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G C7G 125.9(9) . . ?
C6G C1G C7G 113.8(9) . . ?
C1G C2G H2G 120.0 . . ?
C3G C2G C1G 120.0 . . ?
C3G C2G H2G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C2G C3G C4G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C3G C4G H4G 120.0 . . ?
C3G C4G C5G 120.0 . . ?
C5G C4G H4G 120.0 . . ?
C4G C5G H5G 120.0 . . ?
C4G C5G C6G 120.0 . . ?
C6G C5G H5G 120.0 . . ?
C1G C6G H6G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C5G C6G H6G 120.0 . . ?
C1G C7G H7G1 108.5 . . ?
C1G C7G H7G2 109.1 . . ?
C1G C7G H7G3 110.8 . . ?
H7G1 C7G H7G2 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.4 . . ?
C2H C1H C6H 120.0 . . ?
C7H C1H C2H 106.2(15) . . ?
C7H C1H C6H 131.5(14) . . ?
C1H C2H H2H 120.0 . . ?
C1H C2H C3H 120.0 . . ?
C3H C2H H2H 120.0 . . ?
C2H C3H H3H 120.0 . . ?
C2H C3H C4H 120.0 . . ?
C4H C3H H3H 120.0 . . ?
C3H C4H H4H 120.0 . . ?
C5H C4H C3H 120.0 . . ?
C5H C4H H4H 120.0 . . ?
C4H C5H H5H 120.0 . . ?
C4H C5H C6H 120.0 . . ?
C6H C5H H5H 120.0 . . ?
C1H C6H H6H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C5H C6H H6H 120.0 . . ?
C1H C7H H7H1 106.9 . . ?
C1H C7H H7H2 105.1 . . ?
C1H C7H H7H3 116.2 . . ?
H7H1 C7H H7H2 109.5 . . ?
H7H1 C7H H7H3 109.5 . . ?
H7H2 C7H H7H3 109.5 . . ?
C2H1 C1H1 C6H1 120.0 . . ?
C2H1 C1H1 C7H1 106.6(11) . . ?
C6H1 C1H1 C7H1 112.9(12) . . ?
C1H1 C2H1 H2H1 120.0 . . ?
C1H1 C2H1 C3H1 120.0 . . ?
C3H1 C2H1 H2H1 120.0 . . ?
C2H1 C3H1 H3H1 120.0 . . ?
C4H1 C3H1 C2H1 120.0 . . ?
C4H1 C3H1 H3H1 120.0 . . ?
C3H1 C4H1 H4H1 120.0 . . ?
C5H1 C4H1 C3H1 120.0 . . ?
C5H1 C4H1 H4H1 120.0 . . ?
C4H1 C5H1 H5H1 120.0 . . ?
C4H1 C5H1 C6H1 120.0 . . ?
C6H1 C5H1 H5H1 120.0 . . ?
C1H1 C6H1 H6H1 120.0 . . ?
C5H1 C6H1 C1H1 120.0 . . ?
C5H1 C6H1 H6H1 120.0 . . ?
C1H1 C7H1 H7H4 105.3 . . ?
C1H1 C7H1 H7H5 108.0 . . ?
C1H1 C7H1 H7H6 115.0 . . ?
H7H4 C7H1 H7H5 109.5 . . ?
H7H4 C7H1 H7H6 109.5 . . ?
H7H5 C7H1 H7H6 109.5 . . ?
C2I C1I C6I 120.0 . . ?
C2I C1I C7I 123.4(10) . . ?
C6I C1I C7I 116.6(10) . . ?
C1I C2I H2I 120.0 . . ?
C1I C2I C3I 120.0 . . ?
C3I C2I H2I 120.0 . . ?
C2I C3I H3I 120.0 . . ?
C2I C3I C4I 120.0 . . ?
C4I C3I H3I 120.0 . . ?
C3I C4I H4I 120.0 . . ?
C3I C4I C5I 120.0 . . ?
C5I C4I H4I 120.0 . . ?
C4I C5I H5I 120.0 . . ?
C6I C5I C4I 120.0 . . ?
C6I C5I H5I 120.0 . . ?
C1I C6I H6I 120.0 . . ?
C5I C6I C1I 120.0 . . ?
C5I C6I H6I 120.0 . . ?
C1I C7I H7I1 107.0 . . ?
C1I C7I H7I2 110.4 . . ?
C1I C7I H7I3 111.0 . . ?
H7I1 C7I H7I2 109.5 . . ?
H7I1 C7I H7I3 109.5 . . ?
H7I2 C7I H7I3 109.5 . . ?
C2I1 C1I1 C6I1 120.0 . . ?
C2I1 C1I1 C7I1 124.6(15) . . ?
C6I1 C1I1 C7I1 115.4(15) . . ?
C1I1 C2I1 H2I1 120.0 . . ?
C3I1 C2I1 C1I1 120.0 . . ?
C3I1 C2I1 H2I1 120.0 . . ?
C2I1 C3I1 H3I1 120.0 . . ?
C2I1 C3I1 C4I1 120.0 . . ?
C4I1 C3I1 H3I1 120.0 . . ?
C3I1 C4I1 H4I1 120.0 . . ?
C5I1 C4I1 C3I1 120.0 . . ?
C5I1 C4I1 H4I1 120.0 . . ?
C4I1 C5I1 H5I1 120.0 . . ?
C4I1 C5I1 C6I1 120.0 . . ?
C6I1 C5I1 H5I1 120.0 . . ?
C1I1 C6I1 H6I1 120.0 . . ?
C5I1 C6I1 C1I1 120.0 . . ?
C5I1 C6I1 H6I1 120.0 . . ?
C1I1 C7I1 H7I4 108.3 . . ?
C1I1 C7I1 H7I5 113.6 . . ?
C1I1 C7I1 H7I6 106.4 . . ?
H7I4 C7I1 H7I5 109.5 . . ?
H7I4 C7I1 H7I6 109.5 . . ?
H7I5 C7I1 H7I6 109.5 . . ?
C2J C1J C6J 120.0 . . ?
C2J C1J C7J 114.6(12) . . ?
C6J C1J C7J 125.4(12) . . ?
C1J C2J H2J 120.0 . . ?
C3J C2J C1J 120.0 . . ?
C3J C2J H2J 120.0 . . ?
C2J C3J H3J 120.0 . . ?
C2J C3J C4J 120.0 . . ?
C4J C3J H3J 120.0 . . ?
C3J C4J H4J 120.0 . . ?
C5J C4J C3J 120.0 . . ?
C5J C4J H4J 120.0 . . ?
C4J C5J H5J 120.0 . . ?
C4J C5J C6J 120.0 . . ?
C6J C5J H5J 120.0 . . ?
C1J C6J H6J 120.0 . . ?
C5J C6J C1J 120.0 . . ?
C5J C6J H6J 120.0 . . ?
C1J C7J H7J1 105.5 . . ?
C1J C7J H7J2 106.3 . . ?
C1J C7J H7J3 116.5 . . ?
H7J1 C7J H7J2 109.5 . . ?
H7J1 C7J H7J3 109.4 . . ?
H7J2 C7J H7J3 109.4 . . ?
C2K C1K C6K 120.0 . . ?
C2K C1K C7K 95.5(16) . . ?
C6K C1K C7K 143.6(16) . . ?
C1K C2K H2K 120.0 . . ?
C1K C2K C3K 120.0 . . ?
C3K C2K H2K 120.0 . . ?
C2K C3K H3K 120.0 . . ?
C2K C3K C4K 120.0 . . ?
C4K C3K H3K 120.0 . . ?
C3K C4K H4K 120.0 . . ?
C5K C4K C3K 120.0 . . ?
C5K C4K H4K 120.0 . . ?
C4K C5K H5K 120.0 . . ?
C6K C5K C4K 120.0 . . ?
C6K C5K H5K 120.0 . . ?
C1K C6K H6K 120.0 . . ?
C5K C6K C1K 120.0 . . ?
C5K C6K H6K 120.0 . . ?
C1K C7K H7K1 122.1 . . ?
C1K C7K H7K2 104.8 . . ?
C1K C7K H7K3 100.8 . . ?
H7K1 C7K H7K2 109.5 . . ?
H7K1 C7K H7K3 109.5 . . ?
H7K2 C7K H7K3 109.5 . . ?
C2K1 C1K1 C6K1 120.0 . . ?
C2K1 C1K1 C7K1 124.5(10) . . ?
C6K1 C1K1 C7K1 115.2(10) . . ?
C1K1 C2K1 H2K1 120.0 . . ?
C3K1 C2K1 C1K1 120.0 . . ?
C3K1 C2K1 H2K1 120.0 . . ?
C2K1 C3K1 H3K1 120.0 . . ?
C4K1 C3K1 C2K1 120.0 . . ?
C4K1 C3K1 H3K1 120.0 . . ?
C3K1 C4K1 H4K1 120.0 . . ?
C5K1 C4K1 C3K1 120.0 . . ?
C5K1 C4K1 H4K1 120.0 . . ?
C4K1 C5K1 H5K1 120.0 . . ?
C4K1 C5K1 C6K1 120.0 . . ?
C6K1 C5K1 H5K1 120.0 . . ?
C1K1 C6K1 H6K1 120.0 . . ?
C5K1 C6K1 C1K1 120.0 . . ?
C5K1 C6K1 H6K1 120.0 . . ?
C1K1 C7K1 H7K4 104.7 . . ?
C1K1 C7K1 H7K5 114.0 . . ?
C1K1 C7K1 H7K6 109.5 . . ?
H7K4 C7K1 H7K5 109.5 . . ?
H7K4 C7K1 H7K6 109.5 . . ?
H7K5 C7K1 H7K6 109.5 . . ?
C2L C1L C6L 120.0 . . ?
C2L C1L C7L 111.1(12) . . ?
C6L C1L C7L 128.9(12) . . ?
C1L C2L H2L 120.0 . . ?
C1L C2L C3L 120.0 . . ?
C3L C2L H2L 120.0 . . ?
C2L C3L H3L 120.0 . . ?
C4L C3L C2L 120.0 . . ?
C4L C3L H3L 120.0 . . ?
C3L C4L H4L 120.0 . . ?
C3L C4L C5L 120.0 . . ?
C5L C4L H4L 120.0 . . ?
C4L C5L H5L 120.0 . . ?
C6L C5L C4L 120.0 . . ?
C6L C5L H5L 120.0 . . ?
C1L C6L H6L 120.0 . . ?
C5L C6L C1L 120.0 . . ?
C5L C6L H6L 120.0 . . ?
C1L C7L H7L1 118.2 . . ?
C1L C7L H7L2 108.1 . . ?
C1L C7L H7L3 101.7 . . ?
H7L1 C7L H7L2 109.5 . . ?
H7L1 C7L H7L3 109.5 . . ?
H7L2 C7L H7L3 109.5 . . ?
C2L1 C1L1 C6L1 120.0 . . ?
C7L1 C1L1 C2L1 122.5(13) . . ?
C7L1 C1L1 C6L1 116.9(13) . . ?
C1L1 C2L1 H2L1 120.0 . . ?
C1L1 C2L1 C3L1 120.0 . . ?
C3L1 C2L1 H2L1 120.0 . . ?
C2L1 C3L1 H3L1 120.0 . . ?
C4L1 C3L1 C2L1 120.0 . . ?
C4L1 C3L1 H3L1 120.0 . . ?
C3L1 C4L1 H4L1 120.0 . . ?
C5L1 C4L1 C3L1 120.0 . . ?
C5L1 C4L1 H4L1 120.0 . . ?
C4L1 C5L1 H5L1 120.0 . . ?
C6L1 C5L1 C4L1 120.0 . . ?
C6L1 C5L1 H5L1 120.0 . . ?
C1L1 C6L1 H6L1 120.0 . . ?
C5L1 C6L1 C1L1 120.0 . . ?
C5L1 C6L1 H6L1 120.0 . . ?
C1L1 C7L1 H7L4 111.7 . . ?
C1L1 C7L1 H7L5 107.5 . . ?
C1L1 C7L1 H7L6 109.2 . . ?
H7L4 C7L1 H7L5 109.5 . . ?
H7L4 C7L1 H7L6 109.5 . . ?
H7L5 C7L1 H7L6 109.5 . . ?
C2M C1M C6M 120.0 . . ?
C2M C1M C7M 115.2(14) . . ?
C6M C1M C7M 119.6(14) . . ?
C1M C2M H2M 120.0 . . ?
C1M C2M C3M 120.0 . . ?
C3M C2M H2M 120.0 . . ?
C2M C3M H3M 120.0 . . ?
C2M C3M C4M 120.0 . . ?
C4M C3M H3M 120.0 . . ?
C3M C4M H4M 120.0 . . ?
C5M C4M C3M 120.0 . . ?
C5M C4M H4M 120.0 . . ?
C4M C5M H5M 120.0 . . ?
C4M C5M C6M 120.0 . . ?
C6M C5M H5M 120.0 . . ?
C1M C6M H6M 120.0 . . ?
C5M C6M C1M 120.0 . . ?
C5M C6M H6M 120.0 . . ?
C1M C7M H7M1 104.3 . . ?
C1M C7M H7M2 103.1 . . ?
C1M C7M H7M3 120.5 . . ?
H7M1 C7M H7M2 109.5 . . ?
H7M1 C7M H7M3 109.5 . . ?
H7M2 C7M H7M3 109.5 . . ?
C2M1 C1M1 C6M1 120.0 . . ?
C2M1 C1M1 C7M1 131.1(11) . . ?
C6M1 C1M1 C7M1 108.6(11) . . ?
C1M1 C2M1 H2M1 120.0 . . ?
C3M1 C2M1 C1M1 120.0 . . ?
C3M1 C2M1 H2M1 120.0 . . ?
C2M1 C3M1 H3M1 120.0 . . ?
C2M1 C3M1 C4M1 120.0 . . ?
C4M1 C3M1 H3M1 120.0 . . ?
C3M1 C4M1 H4M1 120.0 . . ?
C5M1 C4M1 C3M1 120.0 . . ?
C5M1 C4M1 H4M1 120.0 . . ?
C4M1 C5M1 H5M1 120.0 . . ?
C6M1 C5M1 C4M1 120.0 . . ?
C6M1 C5M1 H5M1 120.0 . . ?
C1M1 C6M1 H6M1 120.0 . . ?
C5M1 C6M1 C1M1 120.0 . . ?
C5M1 C6M1 H6M1 120.0 . . ?
C1M1 C7M1 H7M4 108.8 . . ?
C1M1 C7M1 H7M5 109.3 . . ?
C1M1 C7M1 H7M6 110.3 . . ?
H7M4 C7M1 H7M5 109.5 . . ?
H7M4 C7M1 H7M6 109.5 . . ?
H7M5 C7M1 H7M6 109.5 . . ?
C2N C1N C6N 120.0 . . ?
C2N C1N C7N 122.8(10) . . ?
C6N C1N C7N 117.1(10) . . ?
C1N C2N H2N 120.0 . . ?
C3N C2N C1N 120.0 . . ?
C3N C2N H2N 120.0 . . ?
C2N C3N H3N 120.0 . . ?
C2N C3N C4N 120.0 . . ?
C4N C3N H3N 120.0 . . ?
C3N C4N H4N 120.0 . . ?
C5N C4N C3N 120.0 . . ?
C5N C4N H4N 120.0 . . ?
C4N C5N H5N 120.0 . . ?
C6N C5N C4N 120.0 . . ?
C6N C5N H5N 120.0 . . ?
C1N C6N H6N 120.0 . . ?
C5N C6N C1N 120.0 . . ?
C5N C6N H6N 120.0 . . ?
C1N C7N H7N1 108.0 . . ?
C1N C7N H7N2 109.4 . . ?
C1N C7N H7N3 110.9 . . ?
H7N1 C7N H7N2 109.5 . . ?
H7N1 C7N H7N3 109.5 . . ?
H7N2 C7N H7N3 109.5 . . ?
C2N1 C1N1 C6N1 120.0 . . ?
C2N1 C1N1 C7N1 66.4(14) . . ?
C6N1 C1N1 C7N1 173.4(14) . . ?
C1N1 C2N1 H2N1 120.0 . . ?
C1N1 C2N1 C3N1 120.0 . . ?
C1N1 C2N1 C7N1 59.6(9) . . ?
C3N1 C2N1 H2N1 120.0 . . ?
C3N1 C2N1 C7N1 178.1(16) . . ?
C7N1 C2N1 H2N1 60.5 . . ?
C2N1 C3N1 H3N1 120.0 . . ?
C4N1 C3N1 C2N1 120.0 . . ?
C4N1 C3N1 H3N1 120.0 . . ?
C3N1 C4N1 H4N1 120.0 . . ?
C5N1 C4N1 C3N1 120.0 . . ?
C5N1 C4N1 H4N1 120.0 . . ?
C4N1 C5N1 H5N1 120.0 . . ?
C4N1 C5N1 C6N1 120.0 . . ?
C6N1 C5N1 H5N1 120.0 . . ?
C1N1 C6N1 H6N1 120.0 . . ?
C5N1 C6N1 C1N1 120.0 . . ?
C5N1 C6N1 H6N1 120.0 . . ?
C1N1 C7N1 C2N1 54.1(6) . . ?
C1N1 C7N1 H7N4 113.2 . . ?
C1N1 C7N1 H7N5 85.4 . . ?
C1N1 C7N1 H7N6 126.3 . . ?
C2N1 C7N1 H7N4 89.7 . . ?
C2N1 C7N1 H7N5 139.5 . . ?
C2N1 C7N1 H7N6 96.2 . . ?
H7N4 C7N1 H7N5 109.5 . . ?
H7N4 C7N1 H7N6 109.5 . . ?
H7N5 C7N1 H7N6 109.5 . . ?
C2O C1O C6O 120.0 . . ?
C2O C1O C7O 114(2) . . ?
C6O C1O C7O 126(2) . . ?
C1O C2O H2O 120.0 . . ?
C3O C2O C1O 120.0 . . ?
C3O C2O H2O 120.0 . . ?
C2O C3O H3O 120.0 . . ?
C2O C3O C4O 120.0 . . ?
C4O C3O H3O 120.0 . . ?
C3O C4O H4O 120.0 . . ?
C5O C4O C3O 120.0 . . ?
C5O C4O H4O 120.0 . . ?
C4O C5O H5O 120.0 . . ?
C4O C5O C6O 120.0 . . ?
C6O C5O H5O 120.0 . . ?
C1O C6O H6O 120.0 . . ?
C5O C6O C1O 120.0 . . ?
C5O C6O H6O 120.0 . . ?
C1O C7O H7O1 110.1 . . ?
C1O C7O H7O2 110.0 . . ?
C1O C7O H7O3 108.3 . . ?
H7O1 C7O H7O2 109.5 . . ?
H7O1 C7O H7O3 109.5 . . ?
H7O2 C7O H7O3 109.5 . . ?
C2O1 C1O1 C6O1 120.0 . . ?
C2O1 C1O1 C7O1 128(2) . . ?
C6O1 C1O1 C7O1 111(2) . . ?
C1O1 C2O1 H2O1 120.0 . . ?
C1O1 C2O1 C3O1 120.0 . . ?
C3O1 C2O1 H2O1 120.0 . . ?
C2O1 C3O1 H3O1 120.0 . . ?
C2O1 C3O1 C4O1 120.0 . . ?
C4O1 C3O1 H3O1 120.0 . . ?
C3O1 C4O1 H4O1 120.0 . . ?
C5O1 C4O1 C3O1 120.0 . . ?
C5O1 C4O1 H4O1 120.0 . . ?
C4O1 C5O1 H5O1 120.0 . . ?
C6O1 C5O1 C4O1 120.0 . . ?
C6O1 C5O1 H5O1 120.0 . . ?
C1O1 C6O1 H6O1 120.0 . . ?
C5O1 C6O1 C1O1 120.0 . . ?
C5O1 C6O1 H6O1 120.0 . . ?
C1O1 C7O1 H7O4 139.7 . . ?
C1O1 C7O1 H7O5 81.0 . . ?
C1O1 C7O1 H7O6 102.6 . . ?
H7O4 C7O1 H7O5 109.5 . . ?
H7O4 C7O1 H7O6 109.5 . . ?
H7O5 C7O1 H7O6 109.5 . . ?
C2P C1P C6P 120.0 . . ?
C2P C1P C7P 111.2(16) . . ?
C6P C1P C7P 128.4(17) . . ?
C1P C2P H2P 120.0 . . ?
C3P C2P C1P 120.0 . . ?
C3P C2P H2P 120.0 . . ?
C2P C3P H3P 120.0 . . ?
C2P C3P C4P 120.0 . . ?
C4P C3P H3P 120.0 . . ?
C3P C4P H4P 120.0 . . ?
C5P C4P C3P 120.0 . . ?
C5P C4P H4P 120.0 . . ?
C4P C5P H5P 120.0 . . ?
C4P C5P C6P 120.0 . . ?
C6P C5P H5P 120.0 . . ?
C1P C6P H6P 120.0 . . ?
C5P C6P C1P 120.0 . . ?
C5P C6P H6P 120.0 . . ?
C1P C7P H7P1 94.7 . . ?
C1P C7P H7P2 122.6 . . ?
C1P C7P H7P3 109.8 . . ?
H7P1 C7P H7P2 109.5 . . ?
H7P1 C7P H7P3 109.5 . . ?
H7P2 C7P H7P3 109.5 . . ?
C2P1 C1P1 C6P1 120.0 . . ?
C2P1 C1P1 C7P1 129(3) . . ?
C6P1 C1P1 C7P1 111(3) . . ?
C1P1 C2P1 H2P1 120.0 . . ?
C3P1 C2P1 C1P1 120.0 . . ?
C3P1 C2P1 H2P1 120.0 . . ?
C2P1 C3P1 H3P1 120.0 . . ?
C4P1 C3P1 C2P1 120.0 . . ?
C4P1 C3P1 H3P1 120.0 . . ?
C3P1 C4P1 H4P1 120.0 . . ?
C3P1 C4P1 C5P1 120.0 . . ?
C5P1 C4P1 H4P1 120.0 . . ?
C4P1 C5P1 H5P1 120.0 . . ?
C6P1 C5P1 C4P1 120.0 . . ?
C6P1 C5P1 H5P1 120.0 . . ?
C1P1 C6P1 H6P1 120.0 . . ?
C5P1 C6P1 C1P1 120.0 . . ?
C5P1 C6P1 H6P1 120.0 . . ?
C1P1 C7P1 H7P4 116.3 . . ?
C1P1 C7P1 H7P5 103.1 . . ?
C1P1 C7P1 H7P6 108.8 . . ?
H7P4 C7P1 H7P5 109.5 . . ?
H7P4 C7P1 H7P6 109.5 . . ?
H7P5 C7P1 H7P6 109.5 . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q C7Q 110.4(13) . . ?
C6Q C1Q C7Q 107.7(13) . . ?
C1Q C2Q H2Q 120.0 . . ?
C1Q C2Q C3Q 120.0 . . ?
C3Q C2Q H2Q 120.0 . . ?
C2Q C3Q H3Q 120.0 . . ?
C2Q C3Q C4Q 120.0 . . ?
C4Q C3Q H3Q 120.0 . . ?
C3Q C4Q H4Q 120.0 . . ?
C3Q C4Q C5Q 120.0 . . ?
C5Q C4Q H4Q 120.0 . . ?
C4Q C5Q H5Q 120.0 . . ?
C4Q C5Q C6Q 120.0 . . ?
C6Q C5Q H5Q 120.0 . . ?
C1Q C6Q H6Q 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C5Q C6Q H6Q 120.0 . . ?
C1Q C7Q H7Q1 102.8 . . ?
C1Q C7Q H7Q2 108.0 . . ?
C1Q C7Q H7Q3 117.3 . . ?
H7Q1 C7Q H7Q2 109.5 . . ?
H7Q1 C7Q H7Q3 109.5 . . ?
H7Q2 C7Q H7Q3 109.5 . . ?
C2Q1 C1Q1 C6Q1 120.0 . . ?
C2Q1 C1Q1 C7Q1 104.0(13) . . ?
C6Q1 C1Q1 C7Q1 108.5(13) . . ?
C1Q1 C2Q1 H2Q1 120.0 . . ?
C3Q1 C2Q1 C1Q1 120.0 . . ?
C3Q1 C2Q1 H2Q1 120.0 . . ?
C2Q1 C3Q1 H3Q1 120.0 . . ?
C2Q1 C3Q1 C4Q1 120.0 . . ?
C4Q1 C3Q1 H3Q1 120.0 . . ?
C3Q1 C4Q1 H4Q1 120.0 . . ?
C5Q1 C4Q1 C3Q1 120.0 . . ?
C5Q1 C4Q1 H4Q1 120.0 . . ?
C4Q1 C5Q1 H5Q1 120.0 . . ?
C6Q1 C5Q1 C4Q1 120.0 . . ?
C6Q1 C5Q1 H5Q1 120.0 . . ?
C1Q1 C6Q1 H6Q1 120.0 . . ?
C5Q1 C6Q1 C1Q1 120.0 . . ?
C5Q1 C6Q1 H6Q1 120.0 . . ?
C1Q1 C7Q1 H7Q4 111.2 . . ?
C1Q1 C7Q1 H7Q5 83.5 . . ?
C1Q1 C7Q1 H7Q6 129.6 . . ?
H7Q4 C7Q1 H7Q5 109.5 . . ?
H7Q4 C7Q1 H7Q6 109.5 . . ?
H7Q5 C7Q1 H7Q6 109.5 . . ?
C2R C1R C6R 120.0 . . ?
C7R C1R C2R 129.7(15) . . ?
C7R C1R C6R 108.0(15) . . ?
C1R C2R H2R 120.0 . . ?
C3R C2R C1R 120.0 . . ?
C3R C2R H2R 120.0 . . ?
C2R C3R H3R 120.0 . . ?
C2R C3R C4R 120.0 . . ?
C4R C3R H3R 120.0 . . ?
C3R C4R H4R 120.0 . . ?
C5R C4R C3R 120.0 . . ?
C5R C4R H4R 120.0 . . ?
C4R C5R H5R 120.0 . . ?
C4R C5R C6R 120.0 . . ?
C6R C5R H5R 120.0 . . ?
C1R C6R H6R 120.0 . . ?
C5R C6R C1R 120.0 . . ?
C5R C6R H6R 120.0 . . ?
C1R C7R H7R1 108.0 . . ?
C1R C7R H7R2 108.4 . . ?
C1R C7R H7R3 111.9 . . ?
H7R1 C7R H7R2 109.5 . . ?
H7R1 C7R H7R3 109.5 . . ?
H7R2 C7R H7R3 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 116.6(12) . . ?
C6S C1S C7S 114.5(13) . . ?
C1S C2S H2S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C7S H7S1 104.9 . . ?
C1S C7S H7S2 103.3 . . ?
C1S C7S H7S3 119.8 . . ?
H7S1 C7S H7S2 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?

_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 1.861
_oxdiff_exptl_absorpt_empirical_full_min 0.635
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.61462
2 0.38538

####################################################################### 
# 
# 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_rk302ba
_database_code_depnum_ccdc_archive 'CCDC 2381427'
loop_
_audit_author_name
_audit_author_address
'rakesh kumar'
;University of Wroclaw
India
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H104, 5(C60), 7.2(C7 H8)'
_chemical_formula_sum            'C470.40 H161.60'
_chemical_formula_weight         5812.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_H-M_alt        'P 65 2 2'
_space_group_name_Hall           'P 65 2 (0 0 1)'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'y, x, -z+2/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'

_cell_length_a                   37.776(9)
_cell_length_b                   37.776(9)
_cell_length_c                   37.0120(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     45741(22)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    127027
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      30

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             17904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.556
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.775
_oxdiff_exptl_absorpt_empirical_full_max 1.346
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            394855
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.802
_diffrn_reflns_theta_max         73.416
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             30067
_reflns_number_gt                23583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1000P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 9212 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.12(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         30067
_refine_ls_number_parameters     1857
_refine_ls_number_restraints     1743
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.1680
_refine_ls_wR_factor_ref         0.4423
_refine_ls_wR_factor_gt          0.4278
_refine_ls_goodness_of_fit_ref   3.352
_refine_ls_restrained_S_all      3.428
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

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
C1A C 0.2155(2) 0.4973(3) 0.2818(2) 0.0376(18) Uani 1 1 d . . . . .
C2A C 0.2491(2) 0.4965(3) 0.2947(2) 0.0335(17) Uani 1 1 d . . . . .
C3A C 0.1787(2) 0.4675(2) 0.3025(2) 0.0328(17) Uani 1 1 d . . . . .
C4A C 0.1370(3) 0.4525(3) 0.3006(2) 0.0384(18) Uani 1 1 d . . . . .
H4A H 0.1264 0.4648 0.2849 0.046 Uiso 1 1 calc R U . . .
C5A C 0.1107(3) 0.4193(3) 0.3218(2) 0.0361(17) Uani 1 1 d . . . . .
H5A H 0.0822 0.4093 0.3196 0.043 Uiso 1 1 calc R U . . .
C6A C 0.1237(2) 0.3997(2) 0.3462(2) 0.0327(16) Uani 1 1 d . . . . .
C7A C 0.1854(2) 0.3963(3) 0.3689(2) 0.0333(17) Uani 1 1 d . . . . .
C8A C 0.2276(3) 0.4130(3) 0.3655(2) 0.0377(18) Uani 1 1 d . . . . .
H8A H 0.2401 0.4010 0.3792 0.045 Uiso 1 1 calc R U . . .
C9A C 0.2526(2) 0.4462(3) 0.3431(2) 0.0358(17) Uani 1 1 d . . . . .
H9A H 0.2811 0.4558 0.3414 0.043 Uiso 1 1 calc R U . . .
C10A C 0.2348(2) 0.4649(2) 0.3233(2) 0.0345(17) Uani 1 1 d . . . . .
C11A C 0.1923(3) 0.4492(3) 0.3270(2) 0.0342(17) Uani 1 1 d . . . . .
C12A C 0.1668(2) 0.4153(2) 0.3483(2) 0.0322(16) Uani 1 1 d . . . . .
C13A C 0.0967(2) 0.3629(2) 0.3676(2) 0.0332(17) Uani 1 1 d . . . . .
C14A C 0.0548(3) 0.3451(3) 0.3659(2) 0.0367(18) Uani 1 1 d . . . . .
H14A H 0.0432 0.3579 0.3520 0.044 Uiso 1 1 calc R U . . .
C15A C 0.0284(3) 0.3082(3) 0.3844(3) 0.042(2) Uani 1 1 d . . . . .
C16A C 0.0452(2) 0.2899(3) 0.4054(3) 0.041(2) Uani 1 1 d . . . . .
H16A H 0.0277 0.2655 0.4182 0.050 Uiso 1 1 calc R U . . .
C17A C 0.1042(3) 0.2875(3) 0.4280(3) 0.043(2) Uani 1 1 d . . . . .
H17A H 0.0860 0.2635 0.4410 0.052 Uiso 1 1 calc R U . . .
C18A C 0.1477(3) 0.3029(3) 0.4291(2) 0.0367(18) Uani 1 1 d . . . . .
C19A C 0.1730(3) 0.3385(3) 0.4099(2) 0.0363(18) Uani 1 1 d . . . . .
H19A H 0.2017 0.3487 0.4105 0.044 Uiso 1 1 calc R U . . .
C20A C 0.1582(2) 0.3600(2) 0.3898(2) 0.0332(17) Uani 1 1 d . . . . .
C21A C 0.1152(3) 0.3448(3) 0.3895(2) 0.0362(17) Uani 1 1 d . . . . .
C22A C 0.0892(3) 0.3077(3) 0.4079(2) 0.0387(18) Uani 1 1 d . . . . .
C23A C -0.0177(3) 0.2891(3) 0.3799(3) 0.050(2) Uani 1 1 d . . . . .
C24A C -0.0432(7) 0.2473(7) 0.3985(7) 0.059(5) Uiso 0.5 1 d . . P A 13
H24A H -0.0371 0.2500 0.4244 0.088 Uiso 0.5 1 calc R U P A 13
H24B H -0.0365 0.2276 0.3879 0.088 Uiso 0.5 1 calc R U P A 13
H24C H -0.0724 0.2376 0.3949 0.088 Uiso 0.5 1 calc R U P A 13
C25A C -0.0322(7) 0.3170(7) 0.3983(6) 0.055(5) Uiso 0.5 1 d . . P A 13
H25A H -0.0241 0.3209 0.4238 0.083 Uiso 0.5 1 calc R U P A 13
H25B H -0.0620 0.3040 0.3965 0.083 Uiso 0.5 1 calc R U P A 13
H25C H -0.0195 0.3436 0.3861 0.083 Uiso 0.5 1 calc R U P A 13
C26A C -0.0296(7) 0.2810(8) 0.3410(6) 0.060(5) Uiso 0.5 1 d . . P A 13
H26A H -0.0593 0.2688 0.3388 0.090 Uiso 0.5 1 calc R U P A 13
H26B H -0.0213 0.2621 0.3312 0.090 Uiso 0.5 1 calc R U P A 13
H26C H -0.0159 0.3067 0.3275 0.090 Uiso 0.5 1 calc R U P A 13
C24X C -0.0385(6) 0.2428(6) 0.3784(6) 0.049(4) Uiso 0.5 1 d . . P A 14
H247 H -0.0681 0.2313 0.3757 0.073 Uiso 0.5 1 calc R U P A 14
H248 H -0.0329 0.2325 0.4007 0.073 Uiso 0.5 1 calc R U P A 14
H249 H -0.0280 0.2346 0.3577 0.073 Uiso 0.5 1 calc R U P A 14
C25X C -0.0350(6) 0.3011(7) 0.4145(6) 0.053(5) Uiso 0.5 1 d . . P A 14
H257 H -0.0646 0.2891 0.4122 0.079 Uiso 0.5 1 calc R U P A 14
H258 H -0.0221 0.3309 0.4160 0.079 Uiso 0.5 1 calc R U P A 14
H259 H -0.0288 0.2906 0.4364 0.079 Uiso 0.5 1 calc R U P A 14
C26X C -0.0297(7) 0.3024(8) 0.3457(6) 0.061(5) Uiso 0.5 1 d . . P A 14
H267 H -0.0595 0.2894 0.3444 0.091 Uiso 0.5 1 calc R U P A 14
H268 H -0.0196 0.2944 0.3247 0.091 Uiso 0.5 1 calc R U P A 14
H269 H -0.0176 0.3322 0.3459 0.091 Uiso 0.5 1 calc R U P A 14
C27A C 0.1641(3) 0.2785(3) 0.4499(3) 0.046(2) Uani 1 1 d . . . . .
C28A C 0.1600(4) 0.2838(4) 0.4901(3) 0.060(3) Uani 1 1 d . . . . .
H28A H 0.1837 0.3092 0.4984 0.090 Uiso 1 1 calc R U . . .
H28B H 0.1586 0.2606 0.5033 0.090 Uiso 1 1 calc R U . . .
H28C H 0.1350 0.2849 0.4945 0.090 Uiso 1 1 calc R U . . .
C29A C 0.2080(3) 0.2931(4) 0.4406(4) 0.066(3) Uani 1 1 d . . . . .
H29A H 0.2101 0.2885 0.4149 0.099 Uiso 1 1 calc R U . . .
H29B H 0.2179 0.2780 0.4550 0.099 Uiso 1 1 calc R U . . .
H29C H 0.2245 0.3224 0.4460 0.099 Uiso 1 1 calc R U . . .
C30A C 0.1395(3) 0.2323(3) 0.4405(3) 0.056(2) Uani 1 1 d . . . . .
H30A H 0.1124 0.2201 0.4517 0.084 Uiso 1 1 calc R U . . .
H30B H 0.1540 0.2187 0.4497 0.084 Uiso 1 1 calc R U . . .
H30C H 0.1365 0.2290 0.4142 0.084 Uiso 1 1 calc R U . . .
C1B C 0.2274(2) 0.5193(3) 0.2165(2) 0.0353(17) Uani 1 1 d . . . . .
C2B C 0.2133(2) 0.5207(2) 0.2507(2) 0.0332(16) Uani 1 1 d . . . . .
C3B C 0.2149(2) 0.5405(2) 0.1914(2) 0.0335(17) Uani 1 1 d . . . . .
C4B C 0.2192(3) 0.5489(3) 0.1539(2) 0.0373(18) Uani 1 1 d . . . . .
H4B H 0.2342 0.5405 0.1390 0.045 Uiso 1 1 calc R U . . .
C5B C 0.2008(2) 0.5699(2) 0.1395(2) 0.0356(17) Uani 1 1 d . . . . .
H5B H 0.2033 0.5751 0.1143 0.043 Uiso 1 1 calc R U . . .
C6B C 0.1787(2) 0.5840(2) 0.1601(2) 0.0320(16) Uani 1 1 d . . . . .
C7B C 0.1522(2) 0.5869(2) 0.2218(2) 0.0323(16) Uani 1 1 d . . . . .
C8B C 0.1506(2) 0.5755(2) 0.2584(2) 0.0301(16) Uani 1 1 d . . . . .
H8B H 0.1354 0.5821 0.2748 0.036 Uiso 1 1 calc R U . . .
C9B C 0.1707(3) 0.5544(3) 0.2720(2) 0.0382(18) Uani 1 1 d . . . . .
H9B H 0.1698 0.5483 0.2970 0.046 Uiso 1 1 calc R U . . .
C10B C 0.1908(2) 0.5434(2) 0.2489(2) 0.0322(16) Uani 1 1 d . . . . .
C11B C 0.1930(2) 0.5552(2) 0.2116(2) 0.0342(17) Uani 1 1 d . . . . .
C12B C 0.1752(2) 0.5764(2) 0.1980(2) 0.0316(16) Uani 1 1 d . . . . .
C13B C 0.1563(2) 0.6037(2) 0.1444(2) 0.0355(17) Uani 1 1 d . . . . .
C14B C 0.1578(3) 0.6111(3) 0.1081(2) 0.045(2) Uani 1 1 d . . . . .
H14B H 0.1741 0.6047 0.0928 0.054 Uiso 1 1 calc R U . . .
C15B C 0.1346(3) 0.6285(3) 0.0928(3) 0.055(2) Uani 1 1 d . . . . .
C16B C 0.1110(3) 0.6351(3) 0.1145(3) 0.052(2) Uani 1 1 d . . . . .
H15B H 0.0948 0.6453 0.1043 0.062 Uiso 1 1 calc R U . . .
C17B C 0.0820(3) 0.6356(3) 0.1748(2) 0.049(2) Uani 1 1 d . . . . .
H17B H 0.0675 0.6475 0.1641 0.058 Uiso 1 1 calc R U . . .
C18B C 0.0769(3) 0.6262(3) 0.2115(2) 0.042(2) Uani 1 1 d . . . . .
C19B C 0.1018(3) 0.6110(3) 0.2260(2) 0.0411(19) Uani 1 1 d . . . . .
H19B H 0.0996 0.6052 0.2511 0.049 Uiso 1 1 calc R U . . .
C20B C 0.1287(3) 0.6041(2) 0.2061(2) 0.0353(17) Uani 1 1 d . . . . .
C21B C 0.1323(3) 0.6124(2) 0.1684(2) 0.0365(18) Uani 1 1 d . . . . .
C22B C 0.1084(3) 0.6280(3) 0.1527(2) 0.044(2) Uani 1 1 d . . . . .
C23B C 0.1337(4) 0.6313(4) 0.0506(3) 0.065(3) Uani 1 1 d . . . . .
C24B C 0.1779(5) 0.6515(5) 0.0351(3) 0.084(4) Uani 1 1 d . . . . .
H24D H 0.1917 0.6373 0.0447 0.126 Uiso 1 1 calc R U . . .
H24E H 0.1931 0.6803 0.0423 0.126 Uiso 1 1 calc R U . . .
H24F H 0.1768 0.6494 0.0087 0.126 Uiso 1 1 calc R U . . .
C25B C 0.1106(6) 0.6493(7) 0.0382(4) 0.118(7) Uani 1 1 d . . . . .
H25D H 0.1267 0.6789 0.0420 0.177 Uiso 1 1 d R U . . .
H25E H 0.0852 0.6380 0.0521 0.177 Uiso 1 1 d R U . . .
H25F H 0.1042 0.6435 0.0125 0.177 Uiso 1 1 d R U . . .
C26B C 0.1154(4) 0.5860(5) 0.0345(4) 0.086(4) Uani 1 1 d . . . . .
H26D H 0.1253 0.5709 0.0489 0.129 Uiso 1 1 calc R U . . .
H26E H 0.1242 0.5876 0.0094 0.129 Uiso 1 1 calc R U . . .
H26F H 0.0855 0.5718 0.0355 0.129 Uiso 1 1 calc R U . . .
C27B C 0.0461(3) 0.6303(3) 0.2348(3) 0.051(2) Uani 1 1 d . . . . .
C28B C 0.0123(4) 0.5848(4) 0.2469(3) 0.064(3) Uani 1 1 d . . . . .
H28D H 0.0259 0.5710 0.2578 0.096 Uiso 1 1 calc R U . . .
H28E H -0.0034 0.5693 0.2257 0.096 Uiso 1 1 calc R U . . .
H28F H -0.0062 0.5863 0.2646 0.096 Uiso 1 1 calc R U . . .
C29B C 0.0245(5) 0.6492(5) 0.2158(4) 0.087(4) Uani 1 1 d . . . . .
H29D H 0.0446 0.6766 0.2073 0.130 Uiso 1 1 calc R U . . .
H29E H 0.0054 0.6512 0.2325 0.130 Uiso 1 1 calc R U . . .
H29F H 0.0093 0.6322 0.1951 0.130 Uiso 1 1 calc R U . . .
C30B C 0.0664(4) 0.6538(3) 0.2689(3) 0.059(3) Uani 1 1 d . . . . .
H30D H 0.0797 0.6406 0.2813 0.088 Uiso 1 1 calc R U . . .
H30E H 0.0458 0.6540 0.2847 0.088 Uiso 1 1 calc R U . . .
H30F H 0.0869 0.6819 0.2626 0.088 Uiso 1 1 calc R U . . .
C1G C 0.2800(3) 0.6041(3) 0.3477(3) 0.051(2) Uani 1 1 d . . . . .
C2G C 0.2925(3) 0.6083(3) 0.3118(2) 0.049(2) Uani 1 1 d . . . . .
H2G H 0.2731 0.5940 0.2933 0.059 Uiso 1 1 calc R U . . .
C3G C 0.3337(4) 0.6336(4) 0.3031(3) 0.060(3) Uani 1 1 d . . . . .
H3G H 0.3426 0.6353 0.2788 0.072 Uiso 1 1 calc R U . . .
C4G C 0.3622(4) 0.6567(4) 0.3305(3) 0.064(3) Uani 1 1 d . . . . .
H4G H 0.3897 0.6758 0.3243 0.077 Uiso 1 1 calc R U . . .
C5G C 0.3502(4) 0.6514(3) 0.3650(3) 0.058(3) Uani 1 1 d . . . . .
H5G H 0.3698 0.6656 0.3835 0.069 Uiso 1 1 calc R U . . .
C6G C 0.3098(3) 0.6256(3) 0.3743(3) 0.052(2) Uani 1 1 d . . . . .
H6G H 0.3020 0.6223 0.3991 0.062 Uiso 1 1 calc R U . . .
C7G C 0.2365(4) 0.5762(3) 0.3579(3) 0.057(3) Uani 1 1 d . . . . .
H7G1 H 0.2214 0.5909 0.3564 0.085 Uiso 1 1 calc R U . . .
H7G2 H 0.2352 0.5664 0.3826 0.085 Uiso 1 1 calc R U . . .
H7G3 H 0.2244 0.5528 0.3413 0.085 Uiso 1 1 calc R U . . .
C1C C 0.3612(3) 0.5623(4) 0.4798(4) 0.079(4) Uani 1 1 d D . . . .
C2C C 0.3509(3) 0.5263(4) 0.4637(3) 0.072(4) Uani 1 1 d D . . . .
C3C C 0.3515(3) 0.4932(3) 0.4840(3) 0.065(3) Uani 1 1 d D . . . .
C4C C 0.3633(4) 0.4989(4) 0.5200(3) 0.076(4) Uani 1 1 d D . . . .
C5C C 0.3752(3) 0.5396(5) 0.5362(4) 0.105(6) Uani 1 1 d D . . . .
C6C C 0.3731(3) 0.5698(4) 0.5168(4) 0.088(4) Uani 1 1 d D . . . .
C7C C 0.3358(4) 0.5809(4) 0.4703(4) 0.087(5) Uani 1 1 d D . . . .
C8C C 0.3305(4) 0.6005(4) 0.5003(4) 0.090(5) Uani 1 1 d D . . . .
C9C C 0.3554(5) 0.5961(4) 0.5280(5) 0.113(4) Uani 1 1 d D . . . .
C10C C 0.3415(4) 0.5909(4) 0.5623(5) 0.113(4) Uani 1 1 d D . . . .
C11C C 0.3469(5) 0.5613(4) 0.5849(5) 0.113(4) Uani 1 1 d D . . . .
C12C C 0.3609(4) 0.5373(5) 0.5735(4) 0.115(7) Uani 1 1 d D . . . .
C13C C 0.3415(5) 0.4943(5) 0.5817(4) 0.095(3) Uani 1 1 d D . . . .
C14C C 0.3450(4) 0.4751(4) 0.5507(4) 0.095(3) Uani 1 1 d D . . . .
C15C C 0.3127(4) 0.4364(4) 0.5424(4) 0.095(3) Uani 1 1 d D . . . .
C16C C 0.2761(4) 0.4176(4) 0.5674(4) 0.094(5) Uani 1 1 d D . . . .
C17C C 0.2424(4) 0.3942(3) 0.5427(4) 0.087(5) Uani 1 1 d D . . . .
C18C C 0.2574(4) 0.3995(3) 0.5064(4) 0.088(5) Uani 1 1 d D . . . .
C19C C 0.3010(4) 0.4265(3) 0.5040(3) 0.078(4) Uani 1 1 d D . . . .
C20C C 0.3189(3) 0.4543(3) 0.4763(3) 0.071(3) Uani 1 1 d D . . . .
C21C C 0.2927(4) 0.4565(5) 0.4493(4) 0.087(4) Uani 1 1 d D . . . .
C22C C 0.2516(5) 0.4316(5) 0.4509(4) 0.113(7) Uani 1 1 d D . . . .
C23C C 0.2250(5) 0.4495(5) 0.4421(3) 0.101(6) Uani 1 1 d D . . . .
C24C C 0.2452(4) 0.4906(5) 0.4310(3) 0.098(6) Uani 1 1 d D . . . .
C25C C 0.2902(5) 0.5183(5) 0.4320(4) 0.122(7) Uani 1 1 d D . . . .
C26C C 0.3017(5) 0.5582(4) 0.4459(3) 0.100(6) Uani 1 1 d D . . . .
C27C C 0.2624(4) 0.5567(4) 0.4542(4) 0.099(3) Uani 1 1 d D . . . .
C28C C 0.2605(4) 0.5763(4) 0.4827(4) 0.099(3) Uani 1 1 d D . . . .
C29C C 0.2939(4) 0.5989(4) 0.5070(4) 0.099(3) Uani 1 1 d D . . . .
C30C C 0.2801(4) 0.5935(4) 0.5431(4) 0.092(5) Uani 1 1 d D . . . .
C31C C 0.2360(4) 0.5677(4) 0.5449(4) 0.080(4) Uani 1 1 d D . . . .
C32C C 0.2179(5) 0.5397(4) 0.5730(3) 0.095(3) Uani 1 1 d D . . . .
C33C C 0.2417(5) 0.5357(4) 0.5998(4) 0.095(3) Uani 1 1 d D . . . .
C34C C 0.2820(5) 0.5599(5) 0.5998(4) 0.095(3) Uani 1 1 d D . . . .
C35C C 0.3037(4) 0.5893(4) 0.5713(5) 0.118(7) Uani 1 1 d D . . . .
C36C C 0.3114(6) 0.5460(5) 0.6067(4) 0.132(9) Uani 1 1 d D . . . .
C37C C 0.2920(4) 0.5042(6) 0.6173(3) 0.133(10) Uani 1 1 d D . . . .
C38C C 0.3066(5) 0.4777(4) 0.6041(4) 0.112(7) Uani 1 1 d D . . . .
C39C C 0.2719(5) 0.4366(5) 0.5963(4) 0.111(6) Uani 1 1 d D . . . .
C40C C 0.2330(5) 0.4356(4) 0.6033(3) 0.088(5) Uani 1 1 d D . . . .
C41C C 0.2473(4) 0.4767(5) 0.6186(3) 0.102(3) Uani 1 1 d D . . . .
C42C C 0.2226(5) 0.4913(5) 0.6085(3) 0.102(3) Uani 1 1 d D . . . .
C43C C 0.1860(5) 0.4676(4) 0.5864(3) 0.102(3) Uani 1 1 d D . . . .
C44C C 0.1769(4) 0.4318(4) 0.5697(4) 0.081(4) Uani 1 1 d D . . . .
C45C C 0.1637(4) 0.4231(4) 0.5330(4) 0.080(4) Uani 1 1 d D . . . .
C46C C 0.1817(4) 0.3981(4) 0.5201(5) 0.124(8) Uani 1 1 d D . . . .
C47C C 0.2056(4) 0.3921(3) 0.5489(4) 0.074(4) Uani 1 1 d D . . . .
C48C C 0.2003(4) 0.4122(4) 0.5792(4) 0.078(4) Uani 1 1 d D . . . .
C49C C 0.1847(3) 0.4997(4) 0.5645(3) 0.065(3) Uani 1 1 d D . . . .
C50C C 0.1728(3) 0.4928(4) 0.5292(3) 0.077(4) Uani 1 1 d D . . . .
C51C C 0.1908(5) 0.5186(5) 0.4989(4) 0.120(5) Uani 1 1 d D . . . .
C52C C 0.2234(4) 0.5573(5) 0.5065(4) 0.120(5) Uani 1 1 d D . . . .
C53C C 0.1957(4) 0.5001(4) 0.4676(4) 0.079(4) Uani 1 1 d D . . . .
C54C C 0.1761(4) 0.4569(4) 0.4754(3) 0.091(5) Uani 1 1 d D . . . .
C55C C 0.1899(4) 0.4328(3) 0.4634(3) 0.073(4) Uani 1 1 d D . . . .
C56C C 0.1944(5) 0.4030(4) 0.4862(5) 0.135(9) Uani 1 1 d D . . . .
C57C C 0.2327(4) 0.4030(4) 0.4790(5) 0.095(6) Uani 1 1 d D . . . .
C58C C 0.1629(3) 0.4540(5) 0.5130(3) 0.090(5) Uani 1 1 d D . . . .
C59C C 0.3144(4) 0.5020(5) 0.4406(3) 0.096(5) Uani 1 1 d D . . . .
C60C C 0.2285(4) 0.5150(4) 0.4451(3) 0.086(4) Uani 1 1 d D . . . .
C1D C 0.5049(7) 0.4797(6) 0.3022(6) 0.063(6) Uiso 0.5 1 d D . P B -1
C2D C 0.5040(7) 0.4459(6) 0.2889(5) 0.064(6) Uiso 0.5 1 d D . P B -1
C3D C 0.5023(9) 0.4130(7) 0.3112(7) 0.092(10) Uiso 0.5 1 d D . P B -1
C4D C 0.5040(13) 0.4177(8) 0.3495(7) 0.17(2) Uiso 0.5 1 d D . P B -1
C5D C 0.5091(13) 0.4589(10) 0.3623(8) 0.14(2) Uiso 0.5 1 d D . P B -1
C6D C 0.5093(8) 0.4895(7) 0.3405(6) 0.078(7) Uiso 0.5 1 d D . P B -1
C7D C 0.4793(6) 0.4939(6) 0.2837(5) 0.065(6) Uiso 0.5 1 d D . P B -1
C8D C 0.4681(6) 0.5130(7) 0.3096(5) 0.055(6) Uiso 0.5 1 d D . P B -1
C9D C 0.4857(6) 0.5108(7) 0.3445(5) 0.056(5) Uiso 0.5 1 d D . P B -1
C10D C 0.4656(6) 0.5048(6) 0.3765(5) 0.056(5) Uiso 0.5 1 d D . P B -1
C11D C 0.4691(7) 0.4768(7) 0.4037(7) 0.089(8) Uiso 0.5 1 d D . P B -1
C12D C 0.4889(6) 0.4571(5) 0.3963(5) 0.051(5) Uiso 0.5 1 d D . P B -1
C13D C 0.4731(7) 0.4140(6) 0.4046(6) 0.066(7) Uiso 0.5 1 d D . P B -1
C14D C 0.4820(6) 0.3934(6) 0.3786(5) 0.050(6) Uiso 0.5 1 d D . P B -1
C15D C 0.4519(7) 0.3522(7) 0.3699(5) 0.062(7) Uiso 0.5 1 d D . P B -1
C16D C 0.4114(7) 0.3325(7) 0.3890(6) 0.081(8) Uiso 0.5 1 d D . P B -1
C17D C 0.3851(6) 0.3096(7) 0.3590(6) 0.069(6) Uiso 0.5 1 d D . P B -1
C18D C 0.4071(6) 0.3156(8) 0.3262(6) 0.084(8) Uiso 0.5 1 d D . P B -1
C19D C 0.4499(6) 0.3450(7) 0.3297(5) 0.071(6) Uiso 0.5 1 d D . P B -1
C20D C 0.4733(7) 0.3733(6) 0.3038(6) 0.081(7) Uiso 0.5 1 d D . P B -1
C21D C 0.4520(7) 0.3733(7) 0.2698(7) 0.084(9) Uiso 0.5 1 d D . P B -1
C22D C 0.4126(6) 0.3449(7) 0.2664(6) 0.071(7) Uiso 0.5 1 d D . P B -1
C23D C 0.3818(7) 0.3575(7) 0.2508(8) 0.086(9) Uiso 0.5 1 d D . P B -1
C24D C 0.4011(6) 0.3980(6) 0.2398(7) 0.075(7) Uiso 0.5 1 d D . P B -1
C25D C 0.4467(6) 0.4285(6) 0.2447(6) 0.061(6) Uiso 0.5 1 d D . P B -1
C26D C 0.4505(6) 0.4676(6) 0.2554(6) 0.068(6) Uiso 0.5 1 d D . P B -1
C27D C 0.4081(6) 0.4619(7) 0.2555(6) 0.062(7) Uiso 0.5 1 d D . P B -1
C28D C 0.4024(6) 0.4830(6) 0.2810(5) 0.056(7) Uiso 0.5 1 d D . P B -1
C29D C 0.4295(5) 0.5075(5) 0.3107(4) 0.041(4) Uiso 0.5 1 d D . P B -1
C30D C 0.4079(5) 0.5008(7) 0.3441(5) 0.058(6) Uiso 0.5 1 d D . P B -1
C31D C 0.3647(5) 0.4727(6) 0.3397(4) 0.055(5) Uiso 0.5 1 d D . P B -1
C32D C 0.3412(6) 0.4433(6) 0.3648(5) 0.068(6) Uiso 0.5 1 d D . P B -1
C33D C 0.3591(7) 0.4409(7) 0.3966(6) 0.071(7) Uiso 0.5 1 d D . P B -1
C34D C 0.3969(6) 0.4666(6) 0.4033(6) 0.065(6) Uiso 0.5 1 d D . P B -1
C35D C 0.4242(6) 0.4979(6) 0.3780(5) 0.060(5) Uiso 0.5 1 d D . P B -1
C36D C 0.4297(7) 0.4597(8) 0.4196(8) 0.101(11) Uiso 0.5 1 d D . P B -1
C37D C 0.4136(7) 0.4188(7) 0.4309(8) 0.085(8) Uiso 0.5 1 d D . P B -1
C38D C 0.4344(6) 0.3951(6) 0.4232(6) 0.057(5) Uiso 0.5 1 d D . P B -1
C39D C 0.4035(5) 0.3538(6) 0.4137(6) 0.058(5) Uiso 0.5 1 d D . P B -1
C40D C 0.3617(6) 0.3483(7) 0.4135(7) 0.081(7) Uiso 0.5 1 d D . P B -1
C41D C 0.3691(6) 0.3897(6) 0.4240(7) 0.061(6) Uiso 0.5 1 d D . P B -1
C42D C 0.3422(7) 0.3972(7) 0.4071(7) 0.086(9) Uiso 0.5 1 d D . P B -1
C43D C 0.3121(8) 0.3712(7) 0.3801(6) 0.088(9) Uiso 0.5 1 d D . P B -1
C44D C 0.3111(10) 0.3377(9) 0.3670(7) 0.086(10) Uiso 0.5 1 d D . P B -1
C45D C 0.3047(9) 0.3276(8) 0.3297(6) 0.079(8) Uiso 0.5 1 d D . P B -1
C46D C 0.3280(7) 0.3061(7) 0.3234(5) 0.061(6) Uiso 0.5 1 d D . P B -1
C47D C 0.3471(7) 0.3045(8) 0.3577(5) 0.062(7) Uiso 0.5 1 d D . P B -1
C48D C 0.3361(9) 0.3234(9) 0.3839(7) 0.116(12) Uiso 0.5 1 d D . P B -1
C49D C 0.3135(7) 0.4026(6) 0.3551(6) 0.065(6) Uiso 0.5 1 d D . P B -1
C50D C 0.3094(7) 0.3961(6) 0.3192(5) 0.068(6) Uiso 0.5 1 d D . P B -1
C51D C 0.3323(6) 0.4220(6) 0.2903(5) 0.059(5) Uiso 0.5 1 d D . P B -1
C52D C 0.3623(7) 0.4632(7) 0.2995(5) 0.062(7) Uiso 0.5 1 d D . P B -1
C53D C 0.3412(6) 0.4027(5) 0.2633(5) 0.049(5) Uiso 0.5 1 d D . P B -1
C54D C 0.3246(6) 0.3595(6) 0.2730(5) 0.061(5) Uiso 0.5 1 d D . P B -1
C55D C 0.3437(7) 0.3389(7) 0.2667(7) 0.087(8) Uiso 0.5 1 d D . P B -1
C56D C 0.3478(7) 0.3120(8) 0.2932(6) 0.069(7) Uiso 0.5 1 d D . P B -1
C57D C 0.3884(7) 0.3165(8) 0.2926(6) 0.080(7) Uiso 0.5 1 d D . P B -1
C58D C 0.3062(11) 0.3580(8) 0.3085(6) 0.093(11) Uiso 0.5 1 d D . P B -1
C59D C 0.4728(7) 0.4189(7) 0.2627(7) 0.084(8) Uiso 0.5 1 d D . P B -1
C60D C 0.3780(6) 0.4190(6) 0.2448(6) 0.055(5) Uiso 0.5 1 d D . P B -1
C1E C 0.2168(12) 0.3098(10) 0.2179(8) 0.155(19) Uiso 0.5 1 d D . P C -2
C2E C 0.2054(6) 0.2804(6) 0.1929(6) 0.059(6) Uiso 0.5 1 d D . P C -2
C3E C 0.1948(11) 0.2376(7) 0.1962(9) 0.187 Uiso 0.5 1 d D U P C -2
C4E C 0.2020(5) 0.2238(5) 0.2296(4) 0.044(4) Uiso 0.5 1 d D . P C -2
C5E C 0.2166(19) 0.2602(9) 0.2571(7) 0.34(6) Uiso 0.5 1 d D . P C -2
C6E C 0.2213(15) 0.2991(11) 0.2544(8) 0.20(3) Uiso 0.5 1 d D . P C -2
C7E C 0.1965(11) 0.3350(12) 0.2178(8) 0.19(3) Uiso 0.5 1 d D . P C -2
C8E C 0.1906(10) 0.3437(11) 0.2534(7) 0.126 Uiso 0.5 1 d D U P C -2
C9E C 0.2086(13) 0.3237(12) 0.2755(7) 0.155(19) Uiso 0.5 1 d D . P C -2
C10E C 0.1953(6) 0.3099(7) 0.3097(6) 0.062(6) Uiso 0.5 1 d D . P C -2
C11E C 0.1946(10) 0.2700(9) 0.3182(9) 0.148(17) Uiso 0.5 1 d D . P C -2
C12E C 0.2066(6) 0.2504(6) 0.2955(5) 0.058(5) Uiso 0.5 1 d D . P C -2
C13E C 0.1835(6) 0.2059(6) 0.2890(5) 0.054(5) Uiso 0.5 1 d D . P C -2
C14E C 0.1825(5) 0.1937(5) 0.2544(4) 0.051(5) Uiso 0.5 1 d D . P C -2
C15E C 0.1436(5) 0.1598(5) 0.2405(4) 0.049(4) Uiso 0.5 1 d D . P C -2
C16E C 0.1071(7) 0.1392(9) 0.2635(6) 0.104(10) Uiso 0.5 1 d D . P C -2
C17E C 0.0749(7) 0.1325(9) 0.2378(6) 0.094(9) Uiso 0.5 1 d D . P C -2
C18E C 0.0929(7) 0.1486(9) 0.2025(7) 0.092(9) Uiso 0.5 1 d D . P C -2
C19E C 0.1369(6) 0.1699(6) 0.2013(5) 0.069(6) Uiso 0.5 1 d D . P C -2
C20E C 0.1595(8) 0.2062(7) 0.1819(8) 0.107(11) Uiso 0.5 1 d D . P C -2
C21E C 0.1396(7) 0.2245(8) 0.1594(8) 0.110(11) Uiso 0.5 1 d D . P C -2
C22E C 0.1000(7) 0.2029(8) 0.1597(8) 0.093(10) Uiso 0.5 1 d D . P C -2
C23E C 0.0741(7) 0.2260(7) 0.1636(7) 0.084(8) Uiso 0.5 1 d D . P C -2
C24E C 0.1013(5) 0.2680(6) 0.1641(6) 0.064(6) Uiso 0.5 1 d D . P C -2
C25E C 0.1483(6) 0.2890(7) 0.1663(7) 0.079(7) Uiso 0.5 1 d D . P C -2
C26E C 0.1638(7) 0.3232(8) 0.1910(7) 0.084(8) Uiso 0.5 1 d D . P C -2
C27E C 0.1258(6) 0.3241(6) 0.2032(5) 0.057(5) Uiso 0.5 1 d D . P C -2
C28E C 0.1273(7) 0.3360(8) 0.2372(6) 0.088(8) Uiso 0.5 1 d D . P C -2
C29E C 0.1587(8) 0.3452(13) 0.2656(7) 0.19(2) Uiso 0.5 1 d D . P C -2
C30E C 0.1421(6) 0.3266(7) 0.3002(6) 0.076(7) Uiso 0.5 1 d D . P C -2
C31E C 0.0983(7) 0.3069(8) 0.2987(6) 0.094(9) Uiso 0.5 1 d D . P C -2
C32E C 0.0747(7) 0.2714(7) 0.3189(7) 0.092(10) Uiso 0.5 1 d D . P C -2
C33E C 0.0907(8) 0.2515(8) 0.3388(11) 0.18(2) Uiso 0.5 1 d D . P C -2
C34E C 0.1292(6) 0.2687(6) 0.3406(6) 0.055(5) Uiso 0.5 1 d D . P C -2
C35E C 0.1575(9) 0.3068(11) 0.3224(10) 0.18(2) Uiso 0.5 1 d D . P C -2
C36E C 0.1578(10) 0.2514(9) 0.3384(13) 0.33(6) Uiso 0.5 1 d D . P C -2
C37E C 0.1350(7) 0.2079(8) 0.3356(8) 0.099(10) Uiso 0.5 1 d D . P C -2
C38E C 0.1465(7) 0.1856(8) 0.3113(8) 0.106(11) Uiso 0.5 1 d D . P C -2
C39E C 0.1082(6) 0.1522(7) 0.2976(6) 0.075(7) Uiso 0.5 1 d D . P C -2
C40E C 0.0706(8) 0.1531(10) 0.3097(8) 0.122(13) Uiso 0.5 1 d D . P C -2
C41E C 0.0886(6) 0.1885(7) 0.3354(6) 0.065(6) Uiso 0.5 1 d D . P C -2
C42E C 0.0657(8) 0.2065(8) 0.3324(8) 0.105 Uiso 0.5 1 d D U P C -2
C43E C 0.0317(7) 0.1981(6) 0.3076(6) 0.066(6) Uiso 0.5 1 d D . P C -2
C44E C 0.0213(13) 0.1694(10) 0.2832(8) 0.156(19) Uiso 0.5 1 d D . P C -2
C45E C 0.0124(14) 0.1771(10) 0.2475(8) 0.175 Uiso 0.5 1 d D U P C -2
C46E C 0.0239(11) 0.1528(10) 0.2248(7) 0.142(16) Uiso 0.5 1 d D . P C -2
C47E C 0.0410(12) 0.1322(14) 0.2474(8) 0.48(11) Uiso 0.5 1 d D . P C -2
C48E C 0.0394(12) 0.1438(13) 0.2831(9) 0.24(4) Uiso 0.5 1 d D . P C -2
C49E C 0.0395(11) 0.2402(8) 0.3019(8) 0.176 Uiso 0.5 1 d D U P C -2
C50E C 0.0349(6) 0.2512(5) 0.2689(5) 0.057(5) Uiso 0.5 1 d D . P C -2
C51E C 0.0547(5) 0.2824(5) 0.2434(4) 0.046(4) Uiso 0.5 1 d D . P C -2
C52E C 0.0915(5) 0.3152(6) 0.2591(5) 0.056(5) Uiso 0.5 1 d D . P C -2
C53E C 0.0542(6) 0.2712(6) 0.2099(5) 0.055(5) Uiso 0.5 1 d D . P C -2
C54E C 0.0312(7) 0.2266(6) 0.2057(5) 0.061(5) Uiso 0.5 1 d D . P C -2
C55E C 0.0414(8) 0.2054(7) 0.1850(7) 0.092(9) Uiso 0.5 1 d D . P C -2
C56E C 0.0401(7) 0.1661(7) 0.1929(6) 0.068(6) Uiso 0.5 1 d D . P C -2
C57E C 0.0760(9) 0.1667(10) 0.1792(10) 0.17(2) Uiso 0.5 1 d D . P C -2
C58E C 0.0172(11) 0.2152(8) 0.2439(7) 0.137 Uiso 0.5 1 d D U P C -2
C59E C 0.1694(9) 0.2688(9) 0.1677(11) 0.172 Uiso 0.5 1 d D U P C -2
C60E C 0.0883(6) 0.2895(7) 0.1868(6) 0.077(7) Uiso 0.5 1 d D . P C -2
C1F C 0.1304(10) 0.6036(10) 0.3852(7) 0.127(15) Uiso 0.5 1 d D . P D -3
C2F C 0.1288(8) 0.5737(7) 0.3645(7) 0.087(8) Uiso 0.5 1 d D . P D -3
C3F C 0.1348(8) 0.5410(7) 0.3800(6) 0.093(9) Uiso 0.5 1 d D . P D -3
C4F C 0.1410(8) 0.5406(7) 0.4185(6) 0.075(7) Uiso 0.5 1 d D . P D -3
C5F C 0.1429(12) 0.5765(9) 0.4378(7) 0.140(15) Uiso 0.5 1 d D . P D -3
C6F C 0.1365(11) 0.6073(11) 0.4236(7) 0.119(14) Uiso 0.5 1 d D . P D -3
C7F C 0.0991(7) 0.6154(7) 0.3757(6) 0.076(7) Uiso 0.5 1 d D . P D -3
C8F C 0.0849(8) 0.6272(10) 0.4054(6) 0.110(12) Uiso 0.5 1 d D . P D -3
C9F C 0.1093(9) 0.6233(10) 0.4343(6) 0.102(10) Uiso 0.5 1 d D . P D -3
C10F C 0.0905(8) 0.6119(9) 0.4660(7) 0.108(11) Uiso 0.5 1 d D . P D -3
C11F C 0.1028(8) 0.5844(9) 0.4853(8) 0.106(10) Uiso 0.5 1 d D . P D -3
C12F C 0.1255(8) 0.5703(7) 0.4740(6) 0.086(8) Uiso 0.5 1 d D . P D -3
C13F C 0.1131(9) 0.5261(7) 0.4772(8) 0.124(13) Uiso 0.5 1 d D . P D -3
C14F C 0.1225(13) 0.5122(8) 0.4457(8) 0.21(3) Uiso 0.5 1 d D . P D -3
C15F C 0.0956(10) 0.4718(10) 0.4328(7) 0.18(3) Uiso 0.5 1 d D . P D -3
C16F C 0.0578(7) 0.4454(9) 0.4550(6) 0.107(10) Uiso 0.5 1 d D . P D -3
C17F C 0.0306(7) 0.4225(9) 0.4254(6) 0.089(9) Uiso 0.5 1 d D . P D -3
C18F C 0.0502(6) 0.4370(8) 0.3912(6) 0.089(8) Uiso 0.5 1 d D . P D -3
C19F C 0.0923(6) 0.4691(6) 0.3908(5) 0.059(5) Uiso 0.5 1 d D . P D -3
C20F C 0.1097(7) 0.5022(6) 0.3686(6) 0.087(8) Uiso 0.5 1 d D . P D -3
C21F C 0.0803(8) 0.4999(8) 0.3406(9) 0.130(14) Uiso 0.5 1 d D . P D -3
C22F C 0.0434(7) 0.4673(7) 0.3382(7) 0.083(8) Uiso 0.5 1 d D . P D -3
C23F C 0.0082(6) 0.4771(6) 0.3308(7) 0.072(6) Uiso 0.5 1 d D . P D -3
C24F C 0.0231(6) 0.5177(6) 0.3228(7) 0.073(7) Uiso 0.5 1 d D . P D -3
C25F C 0.0673(8) 0.5537(8) 0.3278(10) 0.129(14) Uiso 0.5 1 d D . P D -3
C26F C 0.0721(7) 0.5903(9) 0.3459(8) 0.118(12) Uiso 0.5 1 d D . P D -3
C27F C 0.0282(7) 0.5796(7) 0.3492(6) 0.078(7) Uiso 0.5 1 d D . P D -3
C28F C 0.0192(7) 0.5935(7) 0.3794(5) 0.078(7) Uiso 0.5 1 d D . P D -3
C29F C 0.0454(7) 0.6162(9) 0.4102(6) 0.088(9) Uiso 0.5 1 d D . P D -3
C30F C 0.0255(6) 0.6020(7) 0.4444(6) 0.077(7) Uiso 0.5 1 d D . P D -3
C31F C -0.0157(6) 0.5687(6) 0.4416(5) 0.068(6) Uiso 0.5 1 d D . P D -3
C32F C -0.0343(8) 0.5361(7) 0.4647(7) 0.101(10) Uiso 0.5 1 d D . P D -3
C33F C -0.0093(9) 0.5355(8) 0.4924(9) 0.131(14) Uiso 0.5 1 d D . P D -3
C34F C 0.0272(8) 0.5647(9) 0.4971(9) 0.127(15) Uiso 0.5 1 d D . P D -3
C35F C 0.0491(8) 0.6004(11) 0.4739(9) 0.17(2) Uiso 0.5 1 d D . P D -3
C36F C 0.0656(7) 0.5617(7) 0.5047(7) 0.087(8) Uiso 0.5 1 d D . P D -3
C37F C 0.0539(7) 0.5209(6) 0.5103(7) 0.083(8) Uiso 0.5 1 d D . P D -3
C38F C 0.0765(8) 0.5009(8) 0.4972(9) 0.124(13) Uiso 0.5 1 d D . P D -3
C39F C 0.0469(7) 0.4587(7) 0.4853(7) 0.081(8) Uiso 0.5 1 d D . P D -3
C40F C 0.0042(8) 0.4494(9) 0.4871(9) 0.122(13) Uiso 0.5 1 d D . P D -3
C41F C 0.0100(7) 0.4864(8) 0.5071(9) 0.113(12) Uiso 0.5 1 d D . P D -3
C42F C -0.0209(11) 0.4915(9) 0.4955(11) 0.24(3) Uiso 0.5 1 d D . P D -3
C43F C -0.0516(8) 0.4650(7) 0.4686(6) 0.076(7) Uiso 0.5 1 d D . P D -3
C44F C -0.0530(9) 0.4353(9) 0.4494(7) 0.104(11) Uiso 0.5 1 d D . P D -3
C45F C -0.0600(10) 0.4320(10) 0.4110(7) 0.098(11) Uiso 0.5 1 d D . P D -3
C46F C -0.0346(8) 0.4151(9) 0.3995(6) 0.088(8) Uiso 0.5 1 d D . P D -3
C47F C -0.0091(7) 0.4117(8) 0.4283(6) 0.079(8) Uiso 0.5 1 d D . P D -3
C48F C -0.0233(7) 0.4230(7) 0.4586(6) 0.074(7) Uiso 0.5 1 d D . P D -3
C49F C -0.0573(11) 0.4972(8) 0.4503(7) 0.136(15) Uiso 0.5 1 d D . P D -3
C50F C -0.0638(8) 0.4960(7) 0.4142(6) 0.076(8) Uiso 0.5 1 d D . P D -3
C51F C -0.0463(12) 0.5262(8) 0.3863(8) 0.19(3) Uiso 0.5 1 d D . P D -3
C52F C -0.0191(10) 0.5660(10) 0.3996(7) 0.18(3) Uiso 0.5 1 d D . P D -3
C53F C -0.0347(8) 0.5138(7) 0.3563(7) 0.103(10) Uiso 0.5 1 d D . P D -3
C54F C -0.0471(8) 0.4698(7) 0.3602(6) 0.079(7) Uiso 0.5 1 d D . P D -3
C55F C -0.0283(7) 0.4518(8) 0.3481(7) 0.094(9) Uiso 0.5 1 d D . P D -3
C56F C -0.0177(9) 0.4242(10) 0.3681(8) 0.136(15) Uiso 0.5 1 d D . P D -3
C57F C 0.0244(7) 0.4351(9) 0.3625(7) 0.108(11) Uiso 0.5 1 d D . P D -3
C58F C -0.0668(10) 0.4613(8) 0.3956(6) 0.115(12) Uiso 0.5 1 d D . P D -3
C59F C 0.0972(10) 0.5457(9) 0.3381(11) 0.21(3) Uiso 0.5 1 d D . P D -3
C60F C 0.0004(7) 0.5366(7) 0.3362(8) 0.090(8) Uiso 0.5 1 d D . P D -3
C1H C 0.6709(9) 0.7186(11) 0.1679(8) 0.149(7) Uiso 0.5 1 d DG . P E 7
C2H C 0.6860(11) 0.6936(9) 0.1793(9) 0.149(7) Uiso 0.5 1 d G . P E 7
H2H H 0.6742 0.6664 0.1706 0.179 Uiso 0.5 1 calc R U P E 7
C3H C 0.7185(11) 0.7085(10) 0.2035(9) 0.149(7) Uiso 0.5 1 d G . P E 7
H3H H 0.7289 0.6915 0.2113 0.179 Uiso 0.5 1 calc R U P E 7
C4H C 0.7358(9) 0.7484(11) 0.2163(8) 0.149(7) Uiso 0.5 1 d G . P E 7
H4H H 0.7580 0.7586 0.2328 0.179 Uiso 0.5 1 calc R U P E 7
C5H C 0.7207(11) 0.7733(8) 0.2049(9) 0.149(7) Uiso 0.5 1 d G . P E 7
H5H H 0.7325 0.8005 0.2136 0.179 Uiso 0.5 1 calc R U P E 7
C6H C 0.6882(10) 0.7584(11) 0.1807(9) 0.149(7) Uiso 0.5 1 d G . P E 7
H6H H 0.6778 0.7754 0.1729 0.179 Uiso 0.5 1 calc R U P E 7
C7H C 0.6370(17) 0.706(3) 0.1414(16) 0.149(7) Uiso 0.5 1 d D . P E 7
H7H1 H 0.6283 0.6817 0.1260 0.224 Uiso 0.5 1 d R U P E 7
H7H2 H 0.6486 0.7304 0.1262 0.224 Uiso 0.5 1 d R U P E 7
H7H3 H 0.6133 0.7033 0.1546 0.224 Uiso 0.5 1 d R U P E 7
C1I C 0.6745(11) 0.7046(14) 0.1591(9) 0.171(8) Uiso 0.5 1 d DG . P F 8
C2I C 0.6678(10) 0.6653(11) 0.1648(10) 0.171(8) Uiso 0.5 1 d G . P F 8
H2I H 0.6415 0.6423 0.1605 0.205 Uiso 0.5 1 calc R U P F 8
C3I C 0.6995(14) 0.6596(10) 0.1767(10) 0.171(8) Uiso 0.5 1 d G . P F 8
H3I H 0.6949 0.6328 0.1805 0.205 Uiso 0.5 1 calc R U P F 8
C4I C 0.7379(11) 0.6932(14) 0.1829(9) 0.171(8) Uiso 0.5 1 d G . P F 8
H4I H 0.7596 0.6893 0.1911 0.205 Uiso 0.5 1 calc R U P F 8
C5I C 0.7447(10) 0.7325(11) 0.1773(11) 0.171(8) Uiso 0.5 1 d G . P F 8
H5I H 0.7710 0.7555 0.1816 0.205 Uiso 0.5 1 calc R U P F 8
C6I C 0.7130(14) 0.7382(10) 0.1654(10) 0.171(8) Uiso 0.5 1 d G . P F 8
H6I H 0.7176 0.7650 0.1615 0.205 Uiso 0.5 1 calc R U P F 8
C7I C 0.640(2) 0.710(4) 0.1451(19) 0.171(8) Uiso 0.5 1 d D . P F 8
H7I1 H 0.6482 0.7344 0.1308 0.256 Uiso 0.5 1 d R U P F 8
H7I2 H 0.6226 0.7084 0.1651 0.256 Uiso 0.5 1 d R U P F 8
H7I3 H 0.6254 0.6855 0.1298 0.256 Uiso 0.5 1 d R U P F 8
C1J C 0.0278(15) 0.1413(15) 0.4187(14) 0.275(18) Uiso 0.5 1 d DG . P G 5
C2J C 0.0321(17) 0.1616(17) 0.4512(13) 0.275(18) Uiso 0.5 1 d DG . P G 5
H2J H 0.0528 0.1652 0.4678 0.331 Uiso 0.5 1 calc R U P G 5
C3J C 0.006(2) 0.1766(17) 0.4593(14) 0.275(18) Uiso 0.5 1 d G . P G 5
H3J H 0.0090 0.1904 0.4815 0.331 Uiso 0.5 1 calc R U P G 5
C4J C -0.0242(18) 0.1714(18) 0.435(2) 0.275(18) Uiso 0.5 1 d G . P G 5
H4J H -0.0419 0.1816 0.4405 0.331 Uiso 0.5 1 calc R U P G 5
C5J C -0.0285(16) 0.151(2) 0.4025(18) 0.275(18) Uiso 0.5 1 d G . P G 5
H5J H -0.0491 0.1475 0.3859 0.331 Uiso 0.5 1 calc R U P G 5
C6J C -0.0025(18) 0.1361(17) 0.3944(13) 0.275(18) Uiso 0.5 1 d G . P G 5
H6J H -0.0054 0.1223 0.3722 0.331 Uiso 0.5 1 calc R U P G 5
C7J C 0.052(2) 0.120(2) 0.413(2) 0.275(18) Uiso 0.5 1 d D . P G 5
H7J1 H 0.0725 0.1266 0.4321 0.413 Uiso 0.5 1 d R U P G 5
H7J2 H 0.0658 0.1294 0.3897 0.413 Uiso 0.5 1 d R U P G 5
H7J3 H 0.0333 0.0906 0.4124 0.413 Uiso 0.5 1 d R U P G 5
C1K C 0.4906(9) 0.7391(10) 0.4032(7) 0.135(6) Uiso 0.5 1 d DG . P H -4
C2K C 0.4779(7) 0.7543(11) 0.4315(9) 0.135(6) Uiso 0.5 1 d G . P H -4
H2K H 0.4507 0.7495 0.4320 0.163 Uiso 0.5 1 calc R U P H -4
C3K C 0.5050(10) 0.7765(10) 0.4590(7) 0.135(6) Uiso 0.5 1 d G . P H -4
H3K H 0.4963 0.7869 0.4783 0.163 Uiso 0.5 1 calc R U P H -4
C4K C 0.5448(9) 0.7836(9) 0.4582(7) 0.135(6) Uiso 0.5 1 d G . P H -4
H4K H 0.5633 0.7988 0.4770 0.163 Uiso 0.5 1 calc R U P H -4
C5K C 0.5575(7) 0.7684(9) 0.4299(8) 0.135(6) Uiso 0.5 1 d G . P H -4
H5K H 0.5847 0.7732 0.4294 0.163 Uiso 0.5 1 calc R U P H -4
C6K C 0.5304(10) 0.7461(9) 0.4024(7) 0.135(6) Uiso 0.5 1 d G . P H -4
H6K H 0.5390 0.7358 0.3830 0.163 Uiso 0.5 1 calc R U P H -4
C7K C 0.4660(13) 0.7136(13) 0.3723(9) 0.135(6) Uiso 0.5 1 d D . P H -4
H7K1 H 0.4680 0.6887 0.3727 0.203 Uiso 0.5 1 d R U P H -4
H7K2 H 0.4790 0.7292 0.3503 0.203 Uiso 0.5 1 d R U P H -4
H7K3 H 0.4372 0.7063 0.3727 0.203 Uiso 0.5 1 d R U P H -4
C1L C 0.7494(17) 0.6398(17) 0.3208(15) 0.217(17) Uiso 0.35 1 d DG . P . .
C2L C 0.7631(18) 0.667(2) 0.3496(14) 0.217(17) Uiso 0.35 1 d G . P . .
H2L H 0.7733 0.6609 0.3707 0.261 Uiso 0.35 1 calc R U P . .
C3L C 0.762(2) 0.7030(19) 0.3476(18) 0.217(17) Uiso 0.35 1 d G . P . .
H3L H 0.7711 0.7216 0.3673 0.261 Uiso 0.35 1 calc R U P . .
C4L C 0.747(2) 0.7119(19) 0.317(2) 0.217(17) Uiso 0.35 1 d G . P . .
H4L H 0.7459 0.7366 0.3153 0.261 Uiso 0.35 1 calc R U P . .
C5L C 0.733(2) 0.685(2) 0.2878(17) 0.217(17) Uiso 0.35 1 d G . P . .
H5L H 0.7228 0.6908 0.2667 0.261 Uiso 0.35 1 calc R U P . .
C6L C 0.7344(19) 0.649(2) 0.2899(14) 0.217(17) Uiso 0.35 1 d DG . P . .
H6L H 0.7250 0.6301 0.2701 0.261 Uiso 0.35 1 calc R U P . .
C7L C 0.751(3) 0.601(2) 0.324(2) 0.217(17) Uiso 0.35 1 d D . P . .
H7L1 H 0.7784 0.6058 0.3300 0.326 Uiso 0.35 1 d R U P . .
H7L2 H 0.7456 0.5948 0.2984 0.326 Uiso 0.35 1 d R U P . .
H7L3 H 0.7306 0.5787 0.3386 0.326 Uiso 0.35 1 d R U P . .
C1M C 0.878(2) 0.6700(19) 0.3503(17) 0.188(19) Uiso 0.25 1 d DG . P I 11
C2M C 0.916(2) 0.704(2) 0.3434(19) 0.188(19) Uiso 0.25 1 d DG . P I 11
H2M H 0.9332 0.7028 0.3251 0.225 Uiso 0.25 1 calc R U P I 11
C3M C 0.929(2) 0.740(2) 0.363(2) 0.188(19) Uiso 0.25 1 d G . P I 11
H3M H 0.9551 0.7630 0.3583 0.225 Uiso 0.25 1 calc R U P I 11
C4M C 0.904(3) 0.741(2) 0.390(2) 0.188(19) Uiso 0.25 1 d G . P I 11
H4M H 0.9131 0.7658 0.4033 0.225 Uiso 0.25 1 calc R U P I 11
C5M C 0.866(3) 0.707(3) 0.3968(19) 0.188(19) Uiso 0.25 1 d G . P I 11
H5M H 0.8491 0.7086 0.4150 0.225 Uiso 0.25 1 calc R U P I 11
C6M C 0.853(2) 0.672(2) 0.377(2) 0.188(19) Uiso 0.25 1 d G . P I 11
H6M H 0.8273 0.6485 0.3818 0.225 Uiso 0.25 1 calc R U P I 11
C7M C 0.864(3) 0.632(2) 0.327(3) 0.188(19) Uiso 0.25 1 d D . P I 11
H7M1 H 0.8699 0.6400 0.3014 0.281 Uiso 0.25 1 d R U P I 11
H7M2 H 0.8348 0.6151 0.3306 0.281 Uiso 0.25 1 d R U P I 11
H7M3 H 0.8781 0.6174 0.3342 0.281 Uiso 0.25 1 d R U P I 11


_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
C1A C2A 1.371(11) . ?
C1A C2B 1.480(12) . ?
C1A C3A 1.489(11) . ?
C2A C1B 1.462(11) 11 ?
C2A C10A 1.483(11) . ?
C3A C4A 1.385(11) . ?
C3A C11A 1.386(11) . ?
C4A C5A 1.387(13) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.403(11) . ?
C5A H5A 0.9500 . ?
C6A C12A 1.432(11) . ?
C6A C13A 1.476(12) . ?
C7A C8A 1.396(11) . ?
C7A C12A 1.444(11) . ?
C7A C20A 1.457(12) . ?
C8A C9A 1.403(12) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.401(11) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.411(12) . ?
C11A C12A 1.399(12) . ?
C13A C14A 1.377(12) . ?
C13A C21A 1.444(11) . ?
C14A C15A 1.419(13) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.386(13) . ?
C15A C23A 1.522(12) . ?
C16A C22A 1.453(12) . ?
C16A H16A 0.9500 . ?
C17A C22A 1.374(12) . ?
C17A C18A 1.444(12) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.392(12) . ?
C18A C27A 1.551(12) . ?
C19A C20A 1.409(11) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.429(11) . ?
C21A C22A 1.420(12) . ?
C23A C26A 1.50(2) . ?
C23A C26X 1.52(3) . ?
C23A C24X 1.52(2) . ?
C23A C24A 1.54(2) . ?
C23A C25A 1.57(2) . ?
C23A C25X 1.60(2) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C24X H247 0.9800 . ?
C24X H248 0.9800 . ?
C24X H249 0.9800 . ?
C25X H257 0.9800 . ?
C25X H258 0.9800 . ?
C25X H259 0.9800 . ?
C26X H267 0.9800 . ?
C26X H268 0.9800 . ?
C26X H269 0.9800 . ?
C27A C29A 1.502(15) . ?
C27A C28A 1.517(13) . ?
C27A C30A 1.550(14) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C1B C2B 1.383(11) . ?
C1B C3B 1.450(12) . ?
C1B C2A 1.462(11) 11 ?
C2B C10B 1.479(11) . ?
C3B C4B 1.415(11) . ?
C3B C11B 1.416(12) . ?
C4B C5B 1.397(12) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.416(12) . ?
C5B H5B 0.9500 . ?
C6B C12B 1.424(11) . ?
C6B C13B 1.497(11) . ?
C7B C8B 1.413(11) . ?
C7B C12B 1.423(11) . ?
C7B C20B 1.460(11) . ?
C8B C9B 1.441(11) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.339(12) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.437(11) . ?
C11B C12B 1.374(12) . ?
C13B C14B 1.368(12) . ?
C13B C21B 1.422(12) . ?
C14B C15B 1.448(14) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.314(15) . ?
C15B C23B 1.569(14) . ?
C16B C22B 1.433(13) . ?
C16B H15B 0.9500 . ?
C17B C18B 1.393(13) . ?
C17B C22B 1.427(14) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.430(12) . ?
C18B C27B 1.514(13) . ?
C19B C20B 1.380(12) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.423(12) . ?
C21B C22B 1.422(12) . ?
C23B C25B 1.420(19) . ?
C23B C24B 1.557(19) . ?
C23B C26B 1.61(2) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9799 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C29B 1.503(16) . ?
C27B C30B 1.513(13) . ?
C27B C28B 1.611(16) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C1G C2G 1.395(13) . ?
C1G C6G 1.408(15) . ?
C1G C7G 1.489(16) . ?
C2G C3G 1.395(16) . ?
C2G H2G 0.9500 . ?
C3G C4G 1.420(17) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.337(15) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.384(16) . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C7G H7G1 0.9800 . ?
C7G H7G2 0.9800 . ?
C7G H7G3 0.9800 . ?
C1C C2C 1.350(14) . ?
C1C C6C 1.427(16) . ?
C1C C7C 1.491(15) . ?
C2C C3C 1.468(14) . ?
C2C C59C 1.486(16) . ?
C3C C4C 1.388(14) . ?
C3C C20C 1.396(14) . ?
C4C C14C 1.398(15) . ?
C4C C5C 1.496(17) . ?
C5C C6C 1.385(17) . ?
C5C C12C 1.467(16) . ?
C6C C9C 1.507(16) . ?
C7C C8C 1.404(16) . ?
C7C C26C 1.452(16) . ?
C8C C29C 1.377(15) . ?
C8C C9C 1.456(16) . ?
C9C C10C 1.348(17) . ?
C10C C35C 1.440(16) . ?
C10C C11C 1.490(17) . ?
C11C C12C 1.325(17) . ?
C11C C36C 1.419(18) . ?
C12C C13C 1.444(16) . ?
C13C C14C 1.399(16) . ?
C13C C38C 1.410(17) . ?
C14C C15C 1.393(15) . ?
C15C C19C 1.480(15) . ?
C15C C16C 1.513(16) . ?
C16C C39C 1.341(16) . ?
C16C C17C 1.457(16) . ?
C17C C47C 1.372(15) . ?
C17C C18C 1.434(15) . ?
C18C C57C 1.428(16) . ?
C18C C19C 1.443(14) . ?
C19C C20C 1.377(14) . ?
C20C C21C 1.441(15) . ?
C21C C22C 1.354(16) . ?
C21C C59C 1.524(17) . ?
C22C C57C 1.407(17) . ?
C22C C23C 1.503(16) . ?
C23C C55C 1.393(16) . ?
C23C C24C 1.406(16) . ?
C24C C60C 1.452(16) . ?
C24C C25C 1.486(17) . ?
C25C C59C 1.369(17) . ?
C25C C26C 1.438(16) . ?
C26C C27C 1.488(16) . ?
C27C C28C 1.312(16) . ?
C27C C60C 1.489(15) . ?
C28C C29C 1.434(16) . ?
C28C C52C 1.499(16) . ?
C29C C30C 1.412(16) . ?
C30C C35C 1.432(16) . ?
C30C C31C 1.449(15) . ?
C31C C32C 1.395(15) . ?
C31C C52C 1.490(16) . ?
C32C C33C 1.398(16) . ?
C32C C49C 1.435(15) . ?
C33C C34C 1.325(16) . ?
C33C C42C 1.491(17) . ?
C34C C35C 1.453(17) . ?
C34C C36C 1.468(17) . ?
C36C C37C 1.424(18) . ?
C37C C38C 1.447(17) . ?
C37C C41C 1.476(17) . ?
C38C C39C 1.475(16) . ?
C39C C40C 1.474(16) . ?
C40C C48C 1.417(15) . ?
C40C C41C 1.477(16) . ?
C41C C42C 1.354(16) . ?
C42C C43C 1.464(17) . ?
C43C C44C 1.364(16) . ?
C43C C49C 1.480(15) . ?
C44C C45C 1.428(15) . ?
C44C C48C 1.451(14) . ?
C45C C58C 1.392(16) . ?
C45C C46C 1.492(17) . ?
C46C C56C 1.322(17) . ?
C46C C47C 1.486(16) . ?
C47C C48C 1.424(15) . ?
C49C C50C 1.365(14) . ?
C50C C51C 1.418(15) . ?
C50C C58C 1.450(15) . ?
C51C C52C 1.389(17) . ?
C51C C53C 1.413(16) . ?
C53C C60C 1.356(15) . ?
C53C C54C 1.443(15) . ?
C54C C55C 1.333(15) . ?
C54C C58C 1.465(14) . ?
C55C C56C 1.483(16) . ?
C56C C57C 1.470(17) . ?
C1D C2D 1.35(2) . ?
C1D C6D 1.45(2) . ?
C1D C7D 1.49(2) . ?
C2D C3D 1.47(2) . ?
C2D C59D 1.47(2) . ?
C3D C20D 1.37(2) . ?
C3D C4D 1.43(2) . ?
C4D C14D 1.39(2) . ?
C4D C5D 1.54(3) . ?
C5D C6D 1.41(3) . ?
C5D C12D 1.46(2) . ?
C6D C9D 1.48(2) . ?
C7D C8D 1.39(2) . ?
C7D C26D 1.48(2) . ?
C8D C29D 1.37(2) . ?
C8D C9D 1.47(2) . ?
C9D C10D 1.36(2) . ?
C10D C35D 1.45(2) . ?
C10D C11D 1.51(2) . ?
C11D C12D 1.32(2) . ?
C11D C36D 1.42(2) . ?
C12D C13D 1.46(2) . ?
C13D C14D 1.38(2) . ?
C13D C38D 1.44(2) . ?
C14D C15D 1.43(2) . ?
C15D C16D 1.50(2) . ?
C15D C19D 1.51(2) . ?
C16D C39D 1.35(2) . ?
C16D C17D 1.45(2) . ?
C17D C47D 1.35(2) . ?
C17D C18D 1.43(2) . ?
C18D C57D 1.44(2) . ?
C18D C19D 1.44(2) . ?
C19D C20D 1.38(2) . ?
C20D C21D 1.49(2) . ?
C21D C22D 1.34(2) . ?
C21D C59D 1.52(3) . ?
C22D C57D 1.40(2) . ?
C22D C23D 1.57(2) . ?
C23D C55D 1.38(2) . ?
C23D C24D 1.39(2) . ?
C24D C60D 1.45(2) . ?
C24D C25D 1.53(2) . ?
C25D C59D 1.38(2) . ?
C25D C26D 1.46(2) . ?
C26D C27D 1.50(2) . ?
C27D C28D 1.32(2) . ?
C27D C60D 1.49(2) . ?
C28D C29D 1.47(2) . ?
C28D C52D 1.48(2) . ?
C29D C30D 1.43(2) . ?
C30D C35D 1.43(2) . ?
C30D C31D 1.44(2) . ?
C31D C32D 1.38(2) . ?
C31D C52D 1.52(2) . ?
C32D C33D 1.38(2) . ?
C32D C49D 1.41(2) . ?
C33D C34D 1.29(2) . ?
C33D C42D 1.49(2) . ?
C34D C35D 1.45(2) . ?
C34D C36D 1.51(2) . ?
C36D C37D 1.41(2) . ?
C37D C38D 1.48(2) . ?
C37D C41D 1.50(2) . ?
C38D C39D 1.45(2) . ?
C39D C40D 1.49(2) . ?
C40D C48D 1.45(2) . ?
C40D C41D 1.50(2) . ?
C41D C42D 1.34(2) . ?
C42D C43D 1.47(2) . ?
C43D C44D 1.34(2) . ?
C43D C49D 1.48(2) . ?
C44D C45D 1.42(2) . ?
C44D C48D 1.44(2) . ?
C45D C58D 1.37(2) . ?
C45D C46D 1.49(2) . ?
C46D C56D 1.30(2) . ?
C46D C47D 1.48(2) . ?
C47D C48D 1.38(2) . ?
C49D C50D 1.34(2) . ?
C50D C51D 1.42(2) . ?
C50D C58D 1.44(2) . ?
C51D C53D 1.37(2) . ?
C51D C52D 1.44(2) . ?
C53D C60D 1.39(2) . ?
C53D C54D 1.47(2) . ?
C54D C55D 1.32(2) . ?
C54D C58D 1.47(2) . ?
C55D C56D 1.47(2) . ?
C56D C57D 1.46(2) . ?
C1E C2E 1.34(2) . ?
C1E C6E 1.45(3) . ?
C1E C7E 1.49(2) . ?
C2E C3E 1.46(2) . ?
C2E C59E 1.52(2) . ?
C3E C20E 1.37(2) . ?
C3E C4E 1.42(2) . ?
C4E C14E 1.36(2) . ?
C4E C5E 1.57(3) . ?
C5E C6E 1.39(3) . ?
C5E C12E 1.47(3) . ?
C6E C9E 1.47(3) . ?
C7E C8E 1.40(2) . ?
C7E C26E 1.47(2) . ?
C8E C29E 1.32(2) . ?
C8E C9E 1.49(2) . ?
C9E C10E 1.36(2) . ?
C10E C35E 1.45(2) . ?
C10E C11E 1.53(2) . ?
C11E C12E 1.34(2) . ?
C11E C36E 1.42(3) . ?
C12E C13E 1.47(2) . ?
C13E C14E 1.35(2) . ?
C13E C38E 1.46(2) . ?
C14E C15E 1.477(19) . ?
C15E C16E 1.47(2) . ?
C15E C19E 1.55(2) . ?
C16E C39E 1.35(2) . ?
C16E C17E 1.46(2) . ?
C17E C47E 1.33(3) . ?
C17E C18E 1.46(2) . ?
C18E C57E 1.43(3) . ?
C18E C19E 1.44(2) . ?
C19E C20E 1.40(2) . ?
C20E C21E 1.50(2) . ?
C21E C22E 1.30(2) . ?
C21E C59E 1.51(3) . ?
C22E C57E 1.40(2) . ?
C22E C23E 1.61(2) . ?
C23E C55E 1.34(2) . ?
C23E C24E 1.39(2) . ?
C24E C60E 1.41(2) . ?
C24E C25E 1.54(2) . ?
C25E C59E 1.35(2) . ?
C25E C26E 1.45(2) . ?
C26E C27E 1.52(2) . ?
C27E C28E 1.33(2) . ?
C27E C60E 1.50(2) . ?
C28E C52E 1.43(2) . ?
C28E C29E 1.49(2) . ?
C29E C30E 1.44(2) . ?
C30E C35E 1.42(2) . ?
C30E C31E 1.44(2) . ?
C31E C32E 1.40(2) . ?
C31E C52E 1.55(2) . ?
C32E C33E 1.39(2) . ?
C32E C49E 1.41(2) . ?
C33E C34E 1.26(2) . ?
C33E C42E 1.49(3) . ?
C34E C35E 1.46(2) . ?
C34E C36E 1.52(3) . ?
C36E C37E 1.43(3) . ?
C37E C38E 1.44(2) . ?
C37E C41E 1.52(2) . ?
C38E C39E 1.46(2) . ?
C39E C40E 1.50(2) . ?
C40E C48E 1.44(3) . ?
C40E C41E 1.50(2) . ?
C41E C42E 1.35(2) . ?
C42E C43E 1.47(2) . ?
C43E C44E 1.31(2) . ?
C43E C49E 1.48(2) . ?
C44E C45E 1.43(3) . ?
C44E C48E 1.43(3) . ?
C45E C58E 1.36(3) . ?
C45E C46E 1.46(2) . ?
C46E C56E 1.31(2) . ?
C46E C47E 1.49(3) . ?
C47E C48E 1.40(3) . ?
C49E C50E 1.33(2) . ?
C50E C51E 1.40(2) . ?
C50E C58E 1.50(2) . ?
C51E C53E 1.31(2) . ?
C51E C52E 1.44(2) . ?
C53E C60E 1.40(2) . ?
C53E C54E 1.47(2) . ?
C54E C55E 1.30(2) . ?
C54E C58E 1.50(2) . ?
C55E C56E 1.49(2) . ?
C56E C57E 1.44(2) . ?
C1F C2F 1.34(2) . ?
C1F C6F 1.44(3) . ?
C1F C7F 1.50(2) . ?
C2F C3F 1.48(2) . ?
C2F C59F 1.50(2) . ?
C3F C20F 1.35(2) . ?
C3F C4F 1.45(2) . ?
C4F C14F 1.38(2) . ?
C4F C5F 1.50(3) . ?
C5F C6F 1.40(3) . ?
C5F C12F 1.46(2) . ?
C6F C9F 1.49(2) . ?
C7F C8F 1.39(2) . ?
C7F C26F 1.48(2) . ?
C8F C29F 1.35(2) . ?
C8F C9F 1.47(2) . ?
C9F C10F 1.33(2) . ?
C10F C35F 1.43(2) . ?
C10F C11F 1.51(2) . ?
C11F C12F 1.29(2) . ?
C11F C36F 1.42(3) . ?
C12F C13F 1.49(2) . ?
C13F C14F 1.39(2) . ?
C13F C38F 1.43(2) . ?
C14F C15F 1.43(2) . ?
C15F C16F 1.51(2) . ?
C15F C19F 1.56(2) . ?
C16F C39F 1.37(2) . ?
C16F C17F 1.45(2) . ?
C17F C47F 1.35(2) . ?
C17F C18F 1.43(2) . ?
C18F C57F 1.42(2) . ?
C18F C19F 1.44(2) . ?
C19F C20F 1.36(2) . ?
C20F C21F 1.49(2) . ?
C21F C22F 1.32(2) . ?
C21F C59F 1.52(3) . ?
C22F C57F 1.39(2) . ?
C22F C23F 1.57(2) . ?
C23F C24F 1.38(2) . ?
C23F C55F 1.38(2) . ?
C24F C60F 1.45(2) . ?
C24F C25F 1.55(2) . ?
C25F C59F 1.36(3) . ?
C25F C26F 1.47(3) . ?
C26F C27F 1.50(2) . ?
C27F C28F 1.35(2) . ?
C27F C60F 1.50(2) . ?
C28F C29F 1.47(2) . ?
C28F C52F 1.49(2) . ?
C29F C30F 1.43(2) . ?
C30F C35F 1.43(2) . ?
C30F C31F 1.43(2) . ?
C31F C32F 1.37(2) . ?
C31F C52F 1.56(2) . ?
C32F C49F 1.39(2) . ?
C32F C33F 1.40(2) . ?
C33F C34F 1.28(2) . ?
C33F C42F 1.50(3) . ?
C34F C35F 1.46(3) . ?
C34F C36F 1.54(2) . ?
C36F C37F 1.39(2) . ?
C37F C38F 1.48(2) . ?
C37F C41F 1.52(2) . ?
C38F C39F 1.48(2) . ?
C39F C40F 1.47(2) . ?
C40F C48F 1.47(2) . ?
C40F C41F 1.50(2) . ?
C41F C42F 1.34(2) . ?
C42F C43F 1.48(3) . ?
C43F C44F 1.31(2) . ?
C43F C49F 1.50(2) . ?
C44F C45F 1.44(2) . ?
C44F C48F 1.45(2) . ?
C45F C58F 1.38(2) . ?
C45F C46F 1.46(2) . ?
C46F C56F 1.29(2) . ?
C46F C47F 1.49(2) . ?
C47F C48F 1.40(2) . ?
C49F C50F 1.36(2) . ?
C50F C51F 1.43(2) . ?
C50F C58F 1.43(2) . ?
C51F C53F 1.36(2) . ?
C51F C52F 1.42(3) . ?
C53F C60F 1.38(2) . ?
C53F C54F 1.49(2) . ?
C54F C55F 1.29(2) . ?
C54F C58F 1.46(2) . ?
C55F C56F 1.49(2) . ?
C56F C57F 1.44(3) . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C1H C7H 1.490(14) . ?
C2H C3H 1.3900 . ?
C2H H2H 0.9500 . ?
C3H C4H 1.3900 . ?
C3H H3H 0.9500 . ?
C4H C5H 1.3900 . ?
C4H H4H 0.9500 . ?
C5H C6H 1.3900 . ?
C5H H5H 0.9500 . ?
C6H H6H 0.9500 . ?
C7H H7H1 0.9800 . ?
C7H H7H2 0.9800 . ?
C7H H7H3 0.9801 . ?
C1I C2I 1.3900 . ?
C1I C6I 1.3900 . ?
C1I C7I 1.494(14) . ?
C2I C3I 1.3900 . ?
C2I H2I 0.9500 . ?
C3I C4I 1.3900 . ?
C3I H3I 0.9500 . ?
C4I C5I 1.3900 . ?
C4I H4I 0.9500 . ?
C5I C6I 1.3900 . ?
C5I H5I 0.9500 . ?
C6I H6I 0.9500 . ?
C7I H7I1 0.9802 . ?
C7I H7I2 0.9803 . ?
C7I H7I3 0.9799 . ?
C1J C2J 1.3900 . ?
C1J C6J 1.3900 . ?
C1J C7J 1.50(3) . ?
C2J C3J 1.3900 . ?
C2J H2J 0.9500 . ?
C3J C4J 1.3900 . ?
C3J H3J 0.9500 . ?
C4J C5J 1.3900 . ?
C4J H4J 0.9500 . ?
C5J C6J 1.3900 . ?
C5J H5J 0.9500 . ?
C6J H6J 0.9500 . ?
C7J H7J1 0.9800 . ?
C7J H7J2 0.9800 . ?
C7J H7J3 0.9800 . ?
C1K C2K 1.3900 . ?
C1K C6K 1.3900 . ?
C1K C7K 1.48(3) . ?
C2K C3K 1.3900 . ?
C2K H2K 0.9500 . ?
C3K C4K 1.3900 . ?
C3K H3K 0.9500 . ?
C4K C5K 1.3900 . ?
C4K H4K 0.9500 . ?
C5K C6K 1.3900 . ?
C5K H5K 0.9500 . ?
C6K H6K 0.9500 . ?
C7K H7K1 0.9800 . ?
C7K H7K2 0.9799 . ?
C7K H7K3 0.9800 . ?
C1L C2L 1.3900 . ?
C1L C6L 1.3900 . ?
C1L C7L 1.490(14) . ?
C2L C3L 1.3900 . ?
C2L H2L 0.9500 . ?
C3L C4L 1.3900 . ?
C3L H3L 0.9500 . ?
C4L C5L 1.3900 . ?
C4L H4L 0.9500 . ?
C5L C6L 1.3900 . ?
C5L H5L 0.9500 . ?
C6L H6L 0.9500 . ?
C7L H7L1 0.9798 . ?
C7L H7L2 0.9801 . ?
C7L H7L3 0.9800 . ?
C1M C2M 1.3900 . ?
C1M C6M 1.3900 . ?
C1M C7M 1.52(3) . ?
C2M C3M 1.3900 . ?
C2M H2M 0.9500 . ?
C3M C4M 1.3900 . ?
C3M H3M 0.9500 . ?
C4M C5M 1.3900 . ?
C4M H4M 0.9500 . ?
C5M C6M 1.3900 . ?
C5M H5M 0.9500 . ?
C6M H6M 0.9500 . ?
C7M H7M1 0.9801 . ?
C7M H7M2 0.9800 . ?
C7M H7M3 0.9798 . ?

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
C2A C1A C2B 127.7(7) . . ?
C2A C1A C3A 109.1(7) . . ?
C2B C1A C3A 123.0(7) . . ?
C1A C2A C1B 130.8(8) . 11 ?
C1A C2A C10A 107.3(7) . . ?
C1B C2A C10A 121.8(7) 11 . ?
C4A C3A C11A 117.3(8) . . ?
C4A C3A C1A 136.3(8) . . ?
C11A C3A C1A 106.0(7) . . ?
C3A C4A C5A 119.7(8) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A C6A 124.0(7) . . ?
C4A C5A H5A 118.0 . . ?
C6A C5A H5A 118.0 . . ?
C5A C6A C12A 116.4(8) . . ?
C5A C6A C13A 125.7(7) . . ?
C12A C6A C13A 117.7(7) . . ?
C8A C7A C12A 117.1(8) . . ?
C8A C7A C20A 125.4(7) . . ?
C12A C7A C20A 117.3(7) . . ?
C7A C8A C9A 124.4(7) . . ?
C7A C8A H8A 117.8 . . ?
C9A C8A H8A 117.8 . . ?
C10A C9A C8A 118.7(7) . . ?
C10A C9A H9A 120.7 . . ?
C8A C9A H9A 120.7 . . ?
C9A C10A C11A 118.0(7) . . ?
C9A C10A C2A 135.0(7) . . ?
C11A C10A C2A 106.7(7) . . ?
C3A C11A C12A 124.6(7) . . ?
C3A C11A C10A 110.7(7) . . ?
C12A C11A C10A 123.9(7) . . ?
C11A C12A C6A 117.8(7) . . ?
C11A C12A C7A 117.9(7) . . ?
C6A C12A C7A 124.0(7) . . ?
C14A C13A C21A 120.1(8) . . ?
C14A C13A C6A 121.4(7) . . ?
C21A C13A C6A 118.5(7) . . ?
C13A C14A C15A 122.2(8) . . ?
C13A C14A H14A 118.9 . . ?
C15A C14A H14A 118.9 . . ?
C16A C15A C14A 119.0(8) . . ?
C16A C15A C23A 121.5(8) . . ?
C14A C15A C23A 119.4(8) . . ?
C15A C16A C22A 120.6(8) . . ?
C15A C16A H16A 119.7 . . ?
C22A C16A H16A 119.7 . . ?
C22A C17A C18A 119.4(8) . . ?
C22A C17A H17A 120.3 . . ?
C18A C17A H17A 120.3 . . ?
C19A C18A C17A 118.1(7) . . ?
C19A C18A C27A 122.8(8) . . ?
C17A C18A C27A 119.1(8) . . ?
C18A C19A C20A 123.2(8) . . ?
C18A C19A H19A 118.4 . . ?
C20A C19A H19A 118.4 . . ?
C19A C20A C21A 118.3(7) . . ?
C19A C20A C7A 121.9(7) . . ?
C21A C20A C7A 119.8(7) . . ?
C22A C21A C20A 118.5(7) . . ?
C22A C21A C13A 118.5(7) . . ?
C20A C21A C13A 122.5(7) . . ?
C17A C22A C21A 122.5(8) . . ?
C17A C22A C16A 118.1(8) . . ?
C21A C22A C16A 119.5(8) . . ?
C26X C23A C24X 106.5(14) . . ?
C26A C23A C15A 110.9(12) . . ?
C26X C23A C15A 113.1(12) . . ?
C24X C23A C15A 111.3(10) . . ?
C26A C23A C24A 104.4(15) . . ?
C15A C23A C24A 114.9(11) . . ?
C26A C23A C25A 112.7(15) . . ?
C15A C23A C25A 109.5(10) . . ?
C24A C23A C25A 104.3(14) . . ?
C26X C23A C25X 109.9(14) . . ?
C24X C23A C25X 107.9(13) . . ?
C15A C23A C25X 108.1(10) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C23A C24X H247 109.5 . . ?
C23A C24X H248 109.5 . . ?
H247 C24X H248 109.5 . . ?
C23A C24X H249 109.5 . . ?
H247 C24X H249 109.5 . . ?
H248 C24X H249 109.5 . . ?
C23A C25X H257 109.5 . . ?
C23A C25X H258 109.5 . . ?
H257 C25X H258 109.5 . . ?
C23A C25X H259 109.5 . . ?
H257 C25X H259 109.5 . . ?
H258 C25X H259 109.5 . . ?
C23A C26X H267 109.5 . . ?
C23A C26X H268 109.5 . . ?
H267 C26X H268 109.5 . . ?
C23A C26X H269 109.5 . . ?
H267 C26X H269 109.5 . . ?
H268 C26X H269 109.5 . . ?
C29A C27A C28A 110.1(9) . . ?
C29A C27A C30A 107.1(8) . . ?
C28A C27A C30A 109.0(9) . . ?
C29A C27A C18A 111.2(8) . . ?
C28A C27A C18A 108.1(8) . . ?
C30A C27A C18A 111.4(7) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C2B C1B C3B 109.0(7) . . ?
C2B C1B C2A 127.1(7) . 11 ?
C3B C1B C2A 123.6(7) . 11 ?
C1B C2B C10B 108.9(7) . . ?
C1B C2B C1A 123.6(7) . . ?
C10B C2B C1A 126.9(7) . . ?
C4B C3B C11B 117.1(7) . . ?
C4B C3B C1B 135.8(8) . . ?
C11B C3B C1B 107.1(7) . . ?
C5B C4B C3B 117.8(8) . . ?
C5B C4B H4B 121.1 . . ?
C3B C4B H4B 121.1 . . ?
C4B C5B C6B 124.2(7) . . ?
C4B C5B H5B 117.9 . . ?
C6B C5B H5B 117.9 . . ?
C5B C6B C12B 117.9(7) . . ?
C5B C6B C13B 124.2(7) . . ?
C12B C6B C13B 117.7(7) . . ?
C8B C7B C12B 116.6(7) . . ?
C8B C7B C20B 124.9(7) . . ?
C12B C7B C20B 118.1(7) . . ?
C7B C8B C9B 123.2(7) . . ?
C7B C8B H8B 118.4 . . ?
C9B C8B H8B 118.4 . . ?
C10B C9B C8B 119.1(8) . . ?
C10B C9B H9B 120.5 . . ?
C8B C9B H9B 120.5 . . ?
C9B C10B C11B 118.1(7) . . ?
C9B C10B C2B 136.8(8) . . ?
C11B C10B C2B 105.2(7) . . ?
C12B C11B C3B 125.8(7) . . ?
C12B C11B C10B 124.3(7) . . ?
C3B C11B C10B 109.8(7) . . ?
C11B C12B C7B 118.6(7) . . ?
C11B C12B C6B 117.1(7) . . ?
C7B C12B C6B 124.1(7) . . ?
C14B C13B C21B 122.2(8) . . ?
C14B C13B C6B 120.5(8) . . ?
C21B C13B C6B 117.2(7) . . ?
C13B C14B C15B 120.2(9) . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B H14B 119.9 . . ?
C16B C15B C14B 118.1(9) . . ?
C16B C15B C23B 123.7(10) . . ?
C14B C15B C23B 117.4(9) . . ?
C15B C16B C22B 123.7(9) . . ?
C15B C16B H15B 118.1 . . ?
C22B C16B H15B 118.1 . . ?
C18B C17B C22B 122.0(9) . . ?
C18B C17B H17B 119.0 . . ?
C22B C17B H17B 119.0 . . ?
C17B C18B C19B 115.6(8) . . ?
C17B C18B C27B 123.1(8) . . ?
C19B C18B C27B 121.3(8) . . ?
C20B C19B C18B 124.7(8) . . ?
C20B C19B H19B 117.6 . . ?
C18B C19B H19B 117.7 . . ?
C19B C20B C21B 118.7(8) . . ?
C19B C20B C7B 122.8(7) . . ?
C21B C20B C7B 118.4(7) . . ?
C13B C21B C22B 116.7(8) . . ?
C13B C21B C20B 124.3(7) . . ?
C22B C21B C20B 118.8(8) . . ?
C21B C22B C17B 120.0(8) . . ?
C21B C22B C16B 118.9(8) . . ?
C17B C22B C16B 121.1(9) . . ?
C25B C23B C24B 114.4(13) . . ?
C25B C23B C15B 113.2(11) . . ?
C24B C23B C15B 110.1(9) . . ?
C25B C23B C26B 110.6(13) . . ?
C24B C23B C26B 99.8(11) . . ?
C15B C23B C26B 107.8(10) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 108.9 . . ?
C23B C25B H25E 109.2 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 110.4 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C29B C27B C30B 110.3(9) . . ?
C29B C27B C18B 114.2(10) . . ?
C30B C27B C18B 110.2(8) . . ?
C29B C27B C28B 108.0(10) . . ?
C30B C27B C28B 107.0(9) . . ?
C18B C27B C28B 106.9(8) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C2G C1G C6G 118.3(10) . . ?
C2G C1G C7G 120.8(10) . . ?
C6G C1G C7G 120.9(9) . . ?
C1G C2G C3G 119.8(10) . . ?
C1G C2G H2G 120.1 . . ?
C3G C2G H2G 120.1 . . ?
C2G C3G C4G 119.9(10) . . ?
C2G C3G H3G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C5G C4G C3G 119.7(11) . . ?
C5G C4G H4G 120.1 . . ?
C3G C4G H4G 120.1 . . ?
C4G C5G C6G 121.0(11) . . ?
C4G C5G H5G 119.5 . . ?
C6G C5G H5G 119.5 . . ?
C5G C6G C1G 121.0(10) . . ?
C5G C6G H6G 119.5 . . ?
C1G C6G H6G 119.5 . . ?
C1G C7G H7G1 109.5 . . ?
C1G C7G H7G2 109.5 . . ?
H7G1 C7G H7G2 109.5 . . ?
C1G C7G H7G3 109.5 . . ?
H7G1 C7G H7G3 109.5 . . ?
H7G2 C7G H7G3 109.5 . . ?
C2C C1C C6C 122.0(12) . . ?
C2C C1C C7C 116.2(12) . . ?
C6C C1C C7C 110.1(11) . . ?
C1C C2C C3C 120.7(11) . . ?
C1C C2C C59C 125.9(11) . . ?
C3C C2C C59C 100.1(10) . . ?
C4C C3C C20C 113.8(11) . . ?
C4C C3C C2C 120.1(11) . . ?
C20C C3C C2C 114.3(10) . . ?
C3C C4C C14C 131.6(12) . . ?
C3C C4C C5C 116.9(11) . . ?
C14C C4C C5C 97.5(11) . . ?
C6C C5C C12C 111.2(14) . . ?
C6C C5C C4C 121.9(11) . . ?
C12C C5C C4C 114.0(13) . . ?
C5C C6C C1C 118.3(12) . . ?
C5C C6C C9C 129.0(13) . . ?
C1C C6C C9C 101.4(12) . . ?
C8C C7C C26C 119.0(11) . . ?
C8C C7C C1C 111.0(12) . . ?
C26C C7C C1C 117.3(12) . . ?
C29C C8C C7C 121.7(12) . . ?
C29C C8C C9C 124.0(14) . . ?
C7C C8C C9C 103.1(11) . . ?
C10C C9C C8C 117.0(14) . . ?
C10C C9C C6C 115.4(14) . . ?
C8C C9C C6C 114.0(13) . . ?
C9C C10C C35C 122.0(14) . . ?
C9C C10C C11C 116.8(15) . . ?
C35C C10C C11C 110.1(14) . . ?
C12C C11C C36C 121.5(14) . . ?
C12C C11C C10C 125.7(17) . . ?
C36C C11C C10C 99.8(13) . . ?
C11C C12C C13C 123.4(13) . . ?
C11C C12C C5C 121.5(16) . . ?
C13C C12C C5C 103.2(13) . . ?
C14C C13C C38C 124.2(14) . . ?
C14C C13C C12C 106.4(13) . . ?
C38C C13C C12C 117.3(12) . . ?
C15C C14C C4C 112.8(13) . . ?
C15C C14C C13C 117.8(13) . . ?
C4C C14C C13C 118.7(13) . . ?
C14C C15C C19C 118.1(12) . . ?
C14C C15C C16C 118.1(12) . . ?
C19C C15C C16C 112.5(11) . . ?
C39C C16C C17C 121.6(12) . . ?
C39C C16C C15C 124.3(13) . . ?
C17C C16C C15C 102.4(12) . . ?
C47C C17C C18C 119.0(12) . . ?
C47C C17C C16C 118.9(12) . . ?
C18C C17C C16C 109.9(11) . . ?
C57C C18C C17C 116.6(12) . . ?
C57C C18C C19C 117.3(12) . . ?
C17C C18C C19C 112.8(12) . . ?
C20C C19C C18C 122.5(11) . . ?
C20C C19C C15C 123.5(11) . . ?
C18C C19C C15C 102.2(11) . . ?
C19C C20C C3C 119.3(11) . . ?
C19C C20C C21C 118.0(11) . . ?
C3C C20C C21C 110.5(11) . . ?
C22C C21C C20C 120.7(13) . . ?
C22C C21C C59C 125.2(13) . . ?
C20C C21C C59C 102.4(11) . . ?
C21C C22C C57C 122.2(14) . . ?
C21C C22C C23C 117.9(14) . . ?
C57C C22C C23C 107.8(13) . . ?
C55C C23C C24C 122.2(12) . . ?
C55C C23C C22C 111.9(13) . . ?
C24C C23C C22C 116.4(14) . . ?
C23C C24C C60C 115.5(11) . . ?
C23C C24C C25C 124.7(13) . . ?
C60C C24C C25C 104.5(12) . . ?
C59C C25C C26C 117.9(15) . . ?
C59C C25C C24C 118.3(14) . . ?
C26C C25C C24C 112.8(13) . . ?
C25C C26C C7C 123.7(13) . . ?
C25C C26C C27C 105.2(12) . . ?
C7C C26C C27C 117.9(11) . . ?
C28C C27C C26C 118.8(13) . . ?
C28C C27C C60C 120.9(13) . . ?
C26C C27C C60C 108.0(11) . . ?
C27C C28C C29C 124.0(13) . . ?
C27C C28C C52C 120.4(13) . . ?
C29C C28C C52C 104.6(12) . . ?
C8C C29C C30C 117.9(12) . . ?
C8C C29C C28C 118.6(14) . . ?
C30C C29C C28C 110.8(12) . . ?
C29C C30C C35C 120.0(12) . . ?
C29C C30C C31C 111.0(12) . . ?
C35C C30C C31C 117.6(12) . . ?
C32C C31C C30C 120.5(12) . . ?
C32C C31C C52C 122.7(12) . . ?
C30C C31C C52C 104.0(11) . . ?
C31C C32C C33C 120.9(14) . . ?
C31C C32C C49C 118.3(11) . . ?
C33C C32C C49C 108.2(12) . . ?
C34C C33C C32C 120.2(14) . . ?
C34C C33C C42C 121.3(13) . . ?
C32C C33C C42C 107.3(12) . . ?
C33C C34C C35C 122.9(13) . . ?
C33C C34C C36C 124.4(14) . . ?
C35C C34C C36C 99.3(12) . . ?
C30C C35C C10C 119.2(14) . . ?
C30C C35C C34C 117.9(12) . . ?
C10C C35C C34C 111.6(12) . . ?
C11C C36C C37C 117.8(13) . . ?
C11C C36C C34C 119.0(14) . . ?
C37C C36C C34C 112.5(15) . . ?
C36C C37C C38C 120.7(13) . . ?
C36C C37C C41C 124.3(14) . . ?
C38C C37C C41C 102.7(13) . . ?
C13C C38C C37C 119.2(13) . . ?
C13C C38C C39C 119.5(13) . . ?
C37C C38C C39C 110.4(14) . . ?
C16C C39C C40C 120.7(12) . . ?
C16C C39C C38C 116.0(14) . . ?
C40C C39C C38C 110.1(13) . . ?
C48C C40C C39C 116.9(11) . . ?
C48C C40C C41C 130.0(12) . . ?
C39C C40C C41C 101.7(12) . . ?
C42C C41C C37C 118.8(14) . . ?
C42C C41C C40C 111.0(13) . . ?
C37C C41C C40C 114.7(12) . . ?
C41C C42C C43C 122.4(14) . . ?
C41C C42C C33C 118.2(14) . . ?
C43C C42C C33C 110.3(11) . . ?
C44C C43C C42C 123.6(13) . . ?
C44C C43C C49C 118.1(11) . . ?
C42C C43C C49C 102.2(11) . . ?
C43C C44C C45C 122.9(11) . . ?
C43C C44C C48C 118.6(13) . . ?
C45C C44C C48C 110.2(11) . . ?
C58C C45C C44C 117.7(12) . . ?
C58C C45C C46C 124.5(12) . . ?
C44C C45C C46C 103.5(12) . . ?
C56C C46C C47C 119.8(14) . . ?
C56C C46C C45C 117.7(14) . . ?
C47C C46C C45C 111.7(13) . . ?
C17C C47C C48C 120.7(11) . . ?
C17C C47C C46C 122.9(13) . . ?
C48C C47C C46C 103.1(11) . . ?
C40C C48C C47C 121.2(11) . . ?
C40C C48C C44C 113.5(12) . . ?
C47C C48C C44C 111.4(11) . . ?
C50C C49C C32C 116.2(11) . . ?
C50C C49C C43C 120.5(10) . . ?
C32C C49C C43C 111.9(11) . . ?
C49C C50C C51C 128.9(13) . . ?
C49C C50C C58C 118.9(11) . . ?
C51C C50C C58C 99.3(11) . . ?
C52C C51C C53C 114.9(13) . . ?
C52C C51C C50C 115.6(14) . . ?
C53C C51C C50C 116.4(12) . . ?
C51C C52C C31C 118.0(13) . . ?
C51C C52C C28C 120.5(14) . . ?
C31C C52C C28C 109.6(12) . . ?
C60C C53C C51C 127.8(13) . . ?
C60C C53C C54C 116.2(12) . . ?
C51C C53C C54C 106.0(11) . . ?
C55C C54C C53C 123.3(12) . . ?
C55C C54C C58C 119.9(12) . . ?
C53C C54C C58C 103.9(11) . . ?
C54C C55C C23C 119.2(12) . . ?
C54C C55C C56C 124.3(13) . . ?
C23C C55C C56C 102.8(12) . . ?
C46C C56C C57C 117.5(14) . . ?
C46C C56C C55C 118.3(15) . . ?
C57C C56C C55C 112.4(13) . . ?
C22C C57C C18C 119.3(12) . . ?
C22C C57C C56C 105.0(13) . . ?
C18C C57C C56C 123.9(14) . . ?
C45C C58C C50C 121.7(11) . . ?
C45C C58C C54C 114.9(12) . . ?
C50C C58C C54C 114.2(12) . . ?
C25C C59C C2C 118.6(14) . . ?
C25C C59C C21C 117.0(13) . . ?
C2C C59C C21C 112.6(11) . . ?
C53C C60C C24C 123.4(12) . . ?
C53C C60C C27C 115.3(12) . . ?
C24C C60C C27C 109.5(11) . . ?
C2D C1D C6D 122.7(17) . . ?
C2D C1D C7D 117.2(18) . . ?
C6D C1D C7D 111.7(16) . . ?
C1D C2D C3D 124.4(19) . . ?
C1D C2D C59D 121.8(19) . . ?
C3D C2D C59D 96.1(17) . . ?
C20D C3D C4D 107(2) . . ?
C20D C3D C2D 119(2) . . ?
C4D C3D C2D 118(2) . . ?
C14D C4D C3D 135(3) . . ?
C14D C4D C5D 99.3(19) . . ?
C3D C4D C5D 114(2) . . ?
C6D C5D C12D 109(2) . . ?
C6D C5D C4D 127(2) . . ?
C12D C5D C4D 115(2) . . ?
C5D C6D C1D 113(2) . . ?
C5D C6D C9D 129(2) . . ?
C1D C6D C9D 102.3(17) . . ?
C8D C7D C26D 121.7(17) . . ?
C8D C7D C1D 107.0(16) . . ?
C26D C7D C1D 118.5(16) . . ?
C29D C8D C7D 121.4(18) . . ?
C29D C8D C9D 116.1(16) . . ?
C7D C8D C9D 108.3(16) . . ?
C10D C9D C8D 123.0(17) . . ?
C10D C9D C6D 115.6(19) . . ?
C8D C9D C6D 110.7(18) . . ?
C9D C10D C35D 121.4(17) . . ?
C9D C10D C11D 117.4(18) . . ?
C35D C10D C11D 108.1(15) . . ?
C12D C11D C36D 126(2) . . ?
C12D C11D C10D 122(2) . . ?
C36D C11D C10D 98.9(17) . . ?
C11D C12D C5D 126(2) . . ?
C11D C12D C13D 123.7(18) . . ?
C5D C12D C13D 98.3(16) . . ?
C14D C13D C38D 121.8(17) . . ?
C14D C13D C12D 113.8(17) . . ?
C38D C13D C12D 113.6(16) . . ?
C13D C14D C4D 113.6(18) . . ?
C13D C14D C15D 118.9(17) . . ?
C4D C14D C15D 116(2) . . ?
C14D C15D C16D 119.6(17) . . ?
C14D C15D C19D 111.1(17) . . ?
C16D C15D C19D 115.3(17) . . ?
C39D C16D C17D 126(2) . . ?
C39D C16D C15D 119.9(18) . . ?
C17D C16D C15D 99.2(16) . . ?
C47D C17D C18D 119.2(18) . . ?
C47D C17D C16D 118.2(19) . . ?
C18D C17D C16D 112.7(17) . . ?
C17D C18D C57D 119.0(19) . . ?
C17D C18D C19D 112.8(18) . . ?
C57D C18D C19D 115.9(19) . . ?
C20D C19D C18D 125.0(19) . . ?
C20D C19D C15D 126.3(19) . . ?
C18D C19D C15D 99.5(16) . . ?
C3D C20D C19D 124(2) . . ?
C3D C20D C21D 107.8(18) . . ?
C19D C20D C21D 116.7(19) . . ?
C22D C21D C20D 118(2) . . ?
C22D C21D C59D 129(2) . . ?
C20D C21D C59D 100.0(17) . . ?
C21D C22D C57D 126(2) . . ?
C21D C22D C23D 119.3(19) . . ?
C57D C22D C23D 100.9(17) . . ?
C55D C23D C24D 122(2) . . ?
C55D C23D C22D 115.5(18) . . ?
C24D C23D C22D 112.4(17) . . ?
C23D C24D C60D 115.8(18) . . ?
C23D C24D C25D 124.6(18) . . ?
C60D C24D C25D 109.3(16) . . ?
C59D C25D C26D 114.3(18) . . ?
C59D C25D C24D 122.9(18) . . ?
C26D C25D C24D 107.2(16) . . ?
C25D C26D C7D 122.4(17) . . ?
C25D C26D C27D 107.1(16) . . ?
C7D C26D C27D 117.9(17) . . ?
C28D C27D C60D 125.2(17) . . ?
C28D C27D C26D 113.6(18) . . ?
C60D C27D C26D 109.6(15) . . ?
C27D C28D C29D 129.7(19) . . ?
C27D C28D C52D 117.4(17) . . ?
C29D C28D C52D 100.8(15) . . ?
C8D C29D C30D 121.6(15) . . ?
C8D C29D C28D 115.3(16) . . ?
C30D C29D C28D 112.2(15) . . ?
C35D C30D C29D 122.9(16) . . ?
C35D C30D C31D 114.5(16) . . ?
C29D C30D C31D 111.5(15) . . ?
C32D C31D C30D 123.6(17) . . ?
C32D C31D C52D 121.9(17) . . ?
C30D C31D C52D 101.3(14) . . ?
C31D C32D C33D 119.2(18) . . ?
C31D C32D C49D 122.5(18) . . ?
C33D C32D C49D 105.3(17) . . ?
C34D C33D C32D 120(2) . . ?
C34D C33D C42D 119.1(18) . . ?
C32D C33D C42D 110.1(18) . . ?
C33D C34D C35D 124.1(19) . . ?
C33D C34D C36D 129.8(19) . . ?
C35D C34D C36D 94.9(16) . . ?
C30D C35D C10D 114.8(16) . . ?
C30D C35D C34D 118.0(17) . . ?
C10D C35D C34D 115.8(16) . . ?
C37D C36D C11D 113(2) . . ?
C37D C36D C34D 111.5(19) . . ?
C11D C36D C34D 121(2) . . ?
C36D C37D C38D 122(2) . . ?
C36D C37D C41D 117.6(19) . . ?
C38D C37D C41D 105.1(17) . . ?
C13D C38D C39D 119.3(16) . . ?
C13D C38D C37D 120.3(18) . . ?
C39D C38D C37D 108.2(16) . . ?
C16D C39D C38D 120.6(17) . . ?
C16D C39D C40D 116.8(18) . . ?
C38D C39D C40D 112.3(16) . . ?
C48D C40D C39D 114.3(19) . . ?
C48D C40D C41D 126(2) . . ?
C39D C40D C41D 102.9(16) . . ?
C42D C41D C40D 109.7(19) . . ?
C42D C41D C37D 127.9(19) . . ?
C40D C41D C37D 111.5(16) . . ?
C41D C42D C43D 126(2) . . ?
C41D C42D C33D 114.0(19) . . ?
C43D C42D C33D 108.9(18) . . ?
C44D C43D C42D 122(2) . . ?
C44D C43D C49D 120(2) . . ?
C42D C43D C49D 100.6(17) . . ?
C43D C44D C45D 122(2) . . ?
C43D C44D C48D 119(2) . . ?
C45D C44D C48D 112.0(19) . . ?
C58D C45D C44D 114(2) . . ?
C58D C45D C46D 126(2) . . ?
C44D C45D C46D 103.5(19) . . ?
C56D C46D C47D 119.8(19) . . ?
C56D C46D C45D 119(2) . . ?
C47D C46D C45D 108.7(19) . . ?
C17D C47D C48D 118(2) . . ?
C17D C47D C46D 122.0(19) . . ?
C48D C47D C46D 107.7(18) . . ?
C47D C48D C44D 108.1(19) . . ?
C47D C48D C40D 126(2) . . ?
C44D C48D C40D 116(2) . . ?
C50D C49D C32D 113.9(19) . . ?
C50D C49D C43D 121.0(17) . . ?
C32D C49D C43D 115.2(17) . . ?
C49D C50D C51D 130(2) . . ?
C49D C50D C58D 113.4(18) . . ?
C51D C50D C58D 101.4(17) . . ?
C53D C51D C50D 114.3(16) . . ?
C53D C51D C52D 118.6(16) . . ?
C50D C51D C52D 116.6(17) . . ?
C51D C52D C28D 119.5(17) . . ?
C51D C52D C31D 114.2(16) . . ?
C28D C52D C31D 114.1(16) . . ?
C51D C53D C60D 125.4(16) . . ?
C51D C53D C54D 109.2(15) . . ?
C60D C53D C54D 113.0(16) . . ?
C55D C54D C53D 123.7(18) . . ?
C55D C54D C58D 121.4(19) . . ?
C53D C54D C58D 101.0(15) . . ?
C54D C55D C23D 121(2) . . ?
C54D C55D C56D 124(2) . . ?
C23D C55D C56D 101.1(17) . . ?
C46D C56D C57D 120.9(19) . . ?
C46D C56D C55D 116(2) . . ?
C57D C56D C55D 112.2(18) . . ?
C22D C57D C18D 119(2) . . ?
C22D C57D C56D 110.1(18) . . ?
C18D C57D C56D 119.2(19) . . ?
C45D C58D C50D 129(2) . . ?
C45D C58D C54D 111.3(19) . . ?
C50D C58D C54D 114.0(18) . . ?
C25D C59D C2D 125(2) . . ?
C25D C59D C21D 110.5(18) . . ?
C2D C59D C21D 116.8(17) . . ?
C53D C60D C24D 124.2(18) . . ?
C53D C60D C27D 113.7(15) . . ?
C24D C60D C27D 106.6(15) . . ?
C2E C1E C6E 117(2) . . ?
C2E C1E C7E 118(2) . . ?
C6E C1E C7E 111(2) . . ?
C1E C2E C3E 131(2) . . ?
C1E C2E C59E 122(2) . . ?
C3E C2E C59E 91.3(17) . . ?
C20E C3E C4E 108(2) . . ?
C20E C3E C2E 122(2) . . ?
C4E C3E C2E 119(2) . . ?
C14E C4E C3E 141(2) . . ?
C14E C4E C5E 95.8(16) . . ?
C3E C4E C5E 106.8(19) . . ?
C6E C5E C12E 103(2) . . ?
C6E C5E C4E 133(3) . . ?
C12E C5E C4E 118(2) . . ?
C5E C6E C1E 113(2) . . ?
C5E C6E C9E 136(3) . . ?
C1E C6E C9E 101(2) . . ?
C8E C7E C26E 120(2) . . ?
C8E C7E C1E 110(2) . . ?
C26E C7E C1E 116(2) . . ?
C29E C8E C7E 126(3) . . ?
C29E C8E C9E 120(3) . . ?
C7E C8E C9E 103(2) . . ?
C10E C9E C6E 115(2) . . ?
C10E C9E C8E 122(2) . . ?
C6E C9E C8E 114(2) . . ?
C9E C10E C35E 119(2) . . ?
C9E C10E C11E 113(2) . . ?
C35E C10E C11E 108.8(18) . . ?
C12E C11E C36E 125(3) . . ?
C12E C11E C10E 125(2) . . ?
C36E C11E C10E 97.3(19) . . ?
C11E C12E C5E 126(2) . . ?
C11E C12E C13E 124(2) . . ?
C5E C12E C13E 93.6(17) . . ?
C14E C13E C38E 119.8(17) . . ?
C14E C13E C12E 116.2(15) . . ?
C38E C13E C12E 111.9(16) . . ?
C13E C14E C4E 116.2(15) . . ?
C13E C14E C15E 118.0(15) . . ?
C4E C14E C15E 112.3(15) . . ?
C16E C15E C14E 121.5(16) . . ?
C16E C15E C19E 116.5(15) . . ?
C14E C15E C19E 109.0(14) . . ?
C39E C16E C17E 123(2) . . ?
C39E C16E C15E 120(2) . . ?
C17E C16E C15E 101.3(17) . . ?
C47E C17E C18E 119(2) . . ?
C47E C17E C16E 123(2) . . ?
C18E C17E C16E 109.6(18) . . ?
C57E C18E C19E 112.3(19) . . ?
C57E C18E C17E 121(2) . . ?
C19E C18E C17E 115.4(19) . . ?
C20E C19E C18E 122.0(19) . . ?
C20E C19E C15E 128.9(18) . . ?
C18E C19E C15E 96.7(14) . . ?
C3E C20E C19E 120(2) . . ?
C3E C20E C21E 108.1(19) . . ?
C19E C20E C21E 122(2) . . ?
C22E C21E C20E 113(2) . . ?
C22E C21E C59E 133(3) . . ?
C20E C21E C59E 97.5(18) . . ?
C21E C22E C57E 127(2) . . ?
C21E C22E C23E 119(2) . . ?
C57E C22E C23E 102.3(18) . . ?
C55E C23E C24E 126(2) . . ?
C55E C23E C22E 111.7(18) . . ?
C24E C23E C22E 108.6(17) . . ?
C23E C24E C60E 113.0(17) . . ?
C23E C24E C25E 126.1(18) . . ?
C60E C24E C25E 108.3(16) . . ?
C59E C25E C26E 113(2) . . ?
C59E C25E C24E 124(2) . . ?
C26E C25E C24E 109.9(17) . . ?
C25E C26E C7E 127(2) . . ?
C25E C26E C27E 104.0(16) . . ?
C7E C26E C27E 116.9(19) . . ?
C28E C27E C60E 122.9(17) . . ?
C28E C27E C26E 114.1(17) . . ?
C60E C27E C26E 110.6(16) . . ?
C27E C28E C52E 118.8(19) . . ?
C27E C28E C29E 130(2) . . ?
C52E C28E C29E 98.8(17) . . ?
C8E C29E C30E 118(3) . . ?
C8E C29E C28E 113(2) . . ?
C30E C29E C28E 114(2) . . ?
C35E C30E C31E 114.9(19) . . ?
C35E C30E C29E 125(2) . . ?
C31E C30E C29E 108.8(18) . . ?
C32E C31E C30E 119.4(19) . . ?
C32E C31E C52E 128(2) . . ?
C30E C31E C52E 101.5(16) . . ?
C33E C32E C31E 124(2) . . ?
C33E C32E C49E 106(2) . . ?
C31E C32E C49E 117(2) . . ?
C34E C33E C32E 117(2) . . ?
C34E C33E C42E 120(3) . . ?
C32E C33E C42E 109(2) . . ?
C33E C34E C35E 125(2) . . ?
C33E C34E C36E 131(2) . . ?
C35E C34E C36E 94.2(17) . . ?
C30E C35E C10E 115(2) . . ?
C30E C35E C34E 120(2) . . ?
C10E C35E C34E 116(2) . . ?
C11E C36E C37E 114(2) . . ?
C11E C36E C34E 123(2) . . ?
C37E C36E C34E 111(2) . . ?
C36E C37E C38E 122(2) . . ?
C36E C37E C41E 116(2) . . ?
C38E C37E C41E 109.0(18) . . ?
C37E C38E C39E 105.2(18) . . ?
C37E C38E C13E 122(2) . . ?
C39E C38E C13E 122(2) . . ?
C16E C39E C38E 118.4(19) . . ?
C16E C39E C40E 115.4(19) . . ?
C38E C39E C40E 114.8(18) . . ?
C48E C40E C41E 127(2) . . ?
C48E C40E C39E 117(2) . . ?
C41E C40E C39E 101.3(17) . . ?
C42E C41E C40E 106(2) . . ?
C42E C41E C37E 129(2) . . ?
C40E C41E C37E 109.5(17) . . ?
C41E C42E C43E 131(2) . . ?
C41E C42E C33E 111(2) . . ?
C43E C42E C33E 109.5(18) . . ?
C44E C43E C42E 118(2) . . ?
C44E C43E C49E 127(2) . . ?
C42E C43E C49E 99.8(17) . . ?
C43E C44E C45E 118(2) . . ?
C43E C44E C48E 121(3) . . ?
C45E C44E C48E 112(2) . . ?
C58E C45E C44E 113(2) . . ?
C58E C45E C46E 133(3) . . ?
C44E C45E C46E 103(2) . . ?
C56E C46E C45E 120(3) . . ?
C56E C46E C47E 118(2) . . ?
C45E C46E C47E 110(2) . . ?
C17E C47E C48E 116(3) . . ?
C17E C47E C46E 121(3) . . ?
C48E C47E C46E 106(2) . . ?
C47E C48E C44E 109(2) . . ?
C47E C48E C40E 124(3) . . ?
C44E C48E C40E 116(3) . . ?
C50E C49E C32E 111(2) . . ?
C50E C49E C43E 119(2) . . ?
C32E C49E C43E 116(2) . . ?
C49E C50E C51E 142(2) . . ?
C49E C50E C58E 110.5(19) . . ?
C51E C50E C58E 99.1(15) . . ?
C53E C51E C50E 116.8(16) . . ?
C53E C51E C52E 120.8(16) . . ?
C50E C51E C52E 109.5(14) . . ?
C28E C52E C51E 119.0(17) . . ?
C28E C52E C31E 116.1(16) . . ?
C51E C52E C31E 113.2(15) . . ?
C51E C53E C60E 123.8(18) . . ?
C51E C53E C54E 112.2(15) . . ?
C60E C53E C54E 111.8(16) . . ?
C55E C54E C53E 125.6(19) . . ?
C55E C54E C58E 123(2) . . ?
C53E C54E C58E 98.7(15) . . ?
C54E C55E C23E 117(2) . . ?
C54E C55E C56E 129(2) . . ?
C23E C55E C56E 104.9(17) . . ?
C46E C56E C57E 125(2) . . ?
C46E C56E C55E 110(2) . . ?
C57E C56E C55E 110.9(19) . . ?
C22E C57E C18E 123(2) . . ?
C22E C57E C56E 110(2) . . ?
C18E C57E C56E 115(2) . . ?
C45E C58E C54E 104(2) . . ?
C45E C58E C50E 132(3) . . ?
C54E C58E C50E 112.9(19) . . ?
C25E C59E C21E 107(2) . . ?
C25E C59E C2E 124(2) . . ?
C21E C59E C2E 120(2) . . ?
C53E C60E C24E 125.1(19) . . ?
C53E C60E C27E 114.6(17) . . ?
C24E C60E C27E 107.1(16) . . ?
C2F C1F C6F 126(2) . . ?
C2F C1F C7F 114(2) . . ?
C6F C1F C7F 108(2) . . ?
C1F C2F C3F 122(2) . . ?
C1F C2F C59F 131(2) . . ?
C3F C2F C59F 93.7(17) . . ?
C20F C3F C4F 109(2) . . ?
C20F C3F C2F 117.8(19) . . ?
C4F C3F C2F 119(2) . . ?
C14F C4F C3F 135(2) . . ?
C14F C4F C5F 97.5(19) . . ?
C3F C4F C5F 113.2(19) . . ?
C6F C5F C12F 103(2) . . ?
C6F C5F C4F 128(2) . . ?
C12F C5F C4F 118(2) . . ?
C5F C6F C1F 112(2) . . ?
C5F C6F C9F 133(3) . . ?
C1F C6F C9F 101(2) . . ?
C8F C7F C26F 123(2) . . ?
C8F C7F C1F 113.6(18) . . ?
C26F C7F C1F 112.3(19) . . ?
C29F C8F C7F 124(2) . . ?
C29F C8F C9F 122(2) . . ?
C7F C8F C9F 100.5(18) . . ?
C10F C9F C8F 115(2) . . ?
C10F C9F C6F 118(2) . . ?
C8F C9F C6F 116(2) . . ?
C9F C10F C35F 127(2) . . ?
C9F C10F C11F 110(2) . . ?
C35F C10F C11F 111(2) . . ?
C12F C11F C36F 125(2) . . ?
C12F C11F C10F 129(2) . . ?
C36F C11F C10F 95.9(17) . . ?
C11F C12F C5F 125(2) . . ?
C11F C12F C13F 122(2) . . ?
C5F C12F C13F 96.8(18) . . ?
C14F C13F C38F 122(2) . . ?
C14F C13F C12F 111(2) . . ?
C38F C13F C12F 116(2) . . ?
C4F C14F C13F 116(2) . . ?
C4F C14F C15F 113(2) . . ?
C13F C14F C15F 120(3) . . ?
C14F C15F C16F 117(2) . . ?
C14F C15F C19F 113(2) . . ?
C16F C15F C19F 119(2) . . ?
C39F C16F C17F 126(2) . . ?
C39F C16F C15F 124(2) . . ?
C17F C16F C15F 97.8(18) . . ?
C47F C17F C18F 118(2) . . ?
C47F C17F C16F 118(2) . . ?
C18F C17F C16F 111.3(19) . . ?
C57F C18F C17F 115.6(19) . . ?
C57F C18F C19F 118.5(19) . . ?
C17F C18F C19F 118.3(18) . . ?
C20F C19F C18F 127.2(19) . . ?
C20F C19F C15F 123.9(19) . . ?
C18F C19F C15F 93.7(16) . . ?
C3F C20F C19F 124(2) . . ?
C3F C20F C21F 112.2(19) . . ?
C19F C20F C21F 111.3(19) . . ?
C22F C21F C20F 121(2) . . ?
C22F C21F C59F 135(3) . . ?
C20F C21F C59F 95.8(18) . . ?
C21F C22F C57F 128(2) . . ?
C21F C22F C23F 114(2) . . ?
C57F C22F C23F 101.0(18) . . ?
C24F C23F C55F 125.7(19) . . ?
C24F C23F C22F 112.2(17) . . ?
C55F C23F C22F 115.1(17) . . ?
C23F C24F C60F 117.3(18) . . ?
C23F C24F C25F 128(2) . . ?
C60F C24F C25F 99.9(16) . . ?
C59F C25F C26F 111(2) . . ?
C59F C25F C24F 119(2) . . ?
C26F C25F C24F 117(2) . . ?
C25F C26F C7F 132(2) . . ?
C25F C26F C27F 100.5(17) . . ?
C7F C26F C27F 115.4(19) . . ?
C28F C27F C26F 114.8(19) . . ?
C28F C27F C60F 121(2) . . ?
C26F C27F C60F 110.2(17) . . ?
C27F C28F C29F 130(2) . . ?
C27F C28F C52F 119(2) . . ?
C29F C28F C52F 98.8(17) . . ?
C8F C29F C30F 122(2) . . ?
C8F C29F C28F 113(2) . . ?
C30F C29F C28F 113.1(18) . . ?
C29F C30F C35F 118(2) . . ?
C29F C30F C31F 113.7(18) . . ?
C35F C30F C31F 116.3(19) . . ?
C32F C31F C30F 126.0(19) . . ?
C32F C31F C52F 125(2) . . ?
C30F C31F C52F 98.5(16) . . ?
C31F C32F C49F 119(2) . . ?
C31F C32F C33F 115(2) . . ?
C49F C32F C33F 109(2) . . ?
C34F C33F C32F 122(3) . . ?
C34F C33F C42F 123(3) . . ?
C32F C33F C42F 104(2) . . ?
C33F C34F C35F 126(3) . . ?
C33F C34F C36F 128(3) . . ?
C35F C34F C36F 93.2(18) . . ?
C10F C35F C30F 116(2) . . ?
C10F C35F C34F 116(2) . . ?
C30F C35F C34F 114(2) . . ?
C37F C36F C11F 114(2) . . ?
C37F C36F C34F 109(2) . . ?
C11F C36F C34F 123(2) . . ?
C36F C37F C38F 125(2) . . ?
C36F C37F C41F 123(2) . . ?
C38F C37F C41F 101.5(17) . . ?
C13F C38F C37F 116(2) . . ?
C13F C38F C39F 121(2) . . ?
C37F C38F C39F 109.2(19) . . ?
C16F C39F C40F 116(2) . . ?
C16F C39F C38F 116(2) . . ?
C40F C39F C38F 113.0(19) . . ?
C48F C40F C39F 117(2) . . ?
C48F C40F C41F 136(2) . . ?
C39F C40F C41F 99.6(17) . . ?
C42F C41F C40F 104(2) . . ?
C42F C41F C37F 124(3) . . ?
C40F C41F C37F 115.3(19) . . ?
C41F C42F C43F 124(3) . . ?
C41F C42F C33F 113(2) . . ?
C43F C42F C33F 113(2) . . ?
C44F C43F C42F 129(2) . . ?
C44F C43F C49F 119(2) . . ?
C42F C43F C49F 98.0(18) . . ?
C43F C44F C45F 122(2) . . ?
C43F C44F C48F 116(2) . . ?
C45F C44F C48F 110.2(19) . . ?
C58F C45F C44F 116(2) . . ?
C58F C45F C46F 131(2) . . ?
C44F C45F C46F 101.0(18) . . ?
C56F C46F C45F 120(2) . . ?
C56F C46F C47F 115(2) . . ?
C45F C46F C47F 115.2(19) . . ?
C17F C47F C48F 121(2) . . ?
C17F C47F C46F 126(2) . . ?
C48F C47F C46F 100.7(17) . . ?
C47F C48F C44F 112.6(18) . . ?
C47F C48F C40F 122(2) . . ?
C44F C48F C40F 110.5(19) . . ?
C50F C49F C32F 115(2) . . ?
C50F C49F C43F 121(2) . . ?
C32F C49F C43F 115(2) . . ?
C49F C50F C51F 133(2) . . ?
C49F C50F C58F 116(2) . . ?
C51F C50F C58F 100.1(18) . . ?
C53F C51F C52F 117(3) . . ?
C53F C51F C50F 115(2) . . ?
C52F C51F C50F 113(2) . . ?
C51F C52F C28F 120(2) . . ?
C51F C52F C31F 114(2) . . ?
C28F C52F C31F 116(2) . . ?
C51F C53F C60F 127(2) . . ?
C51F C53F C54F 109.1(19) . . ?
C60F C53F C54F 114.4(19) . . ?
C55F C54F C58F 123(2) . . ?
C55F C54F C53F 127(2) . . ?
C58F C54F C53F 100.0(17) . . ?
C54F C55F C23F 115(2) . . ?
C54F C55F C56F 128(2) . . ?
C23F C55F C56F 101.1(18) . . ?
C46F C56F C57F 122(2) . . ?
C46F C56F C55F 111(2) . . ?
C57F C56F C55F 112(2) . . ?
C22F C57F C18F 113(2) . . ?
C22F C57F C56F 111(2) . . ?
C18F C57F C56F 122(2) . . ?
C45F C58F C50F 125(2) . . ?
C45F C58F C54F 106(2) . . ?
C50F C58F C54F 116(2) . . ?
C25F C59F C2F 119(2) . . ?
C25F C59F C21F 110(2) . . ?
C2F C59F C21F 120(2) . . ?
C53F C60F C24F 120(2) . . ?
C53F C60F C27F 116(2) . . ?
C24F C60F C27F 112.1(17) . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H C7H 124(5) . . ?
C6H C1H C7H 116(5) . . ?
C3H C2H C1H 120.0 . . ?
C3H C2H H2H 120.0 . . ?
C1H C2H H2H 120.0 . . ?
C2H C3H C4H 120.0 . . ?
C2H C3H H3H 120.0 . . ?
C4H C3H H3H 120.0 . . ?
C5H C4H C3H 120.0 . . ?
C5H C4H H4H 120.0 . . ?
C3H C4H H4H 120.0 . . ?
C4H C5H C6H 120.0 . . ?
C4H C5H H5H 120.0 . . ?
C6H C5H H5H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C5H C6H H6H 120.0 . . ?
C1H C6H H6H 120.0 . . ?
C1H C7H H7H1 121.1 . . ?
C1H C7H H7H2 99.6 . . ?
H7H1 C7H H7H2 109.5 . . ?
C1H C7H H7H3 107.1 . . ?
H7H1 C7H H7H3 109.4 . . ?
H7H2 C7H H7H3 109.5 . . ?
C2I C1I C6I 120.0 . . ?
C2I C1I C7I 119(5) . . ?
C6I C1I C7I 121(5) . . ?
C1I C2I C3I 120.0 . . ?
C1I C2I H2I 120.0 . . ?
C3I C2I H2I 120.0 . . ?
C4I C3I C2I 120.0 . . ?
C4I C3I H3I 120.0 . . ?
C2I C3I H3I 120.0 . . ?
C3I C4I C5I 120.0 . . ?
C3I C4I H4I 120.0 . . ?
C5I C4I H4I 120.0 . . ?
C6I C5I C4I 120.0 . . ?
C6I C5I H5I 120.0 . . ?
C4I C5I H5I 120.0 . . ?
C5I C6I C1I 120.0 . . ?
C5I C6I H6I 120.0 . . ?
C1I C6I H6I 120.0 . . ?
C1I C7I H7I1 116.0 . . ?
C1I C7I H7I2 110.0 . . ?
H7I1 C7I H7I2 109.4 . . ?
C1I C7I H7I3 102.1 . . ?
H7I1 C7I H7I3 109.5 . . ?
H7I2 C7I H7I3 109.5 . . ?
C2J C1J C6J 120.0 . . ?
C2J C1J C7J 119(3) . . ?
C6J C1J C7J 121(3) . . ?
C1J C2J C3J 120.0 . . ?
C1J C2J H2J 120.0 . . ?
C3J C2J H2J 120.0 . . ?
C4J C3J C2J 120.0 . . ?
C4J C3J H3J 120.0 . . ?
C2J C3J H3J 120.0 . . ?
C3J C4J C5J 120.0 . . ?
C3J C4J H4J 120.0 . . ?
C5J C4J H4J 120.0 . . ?
C4J C5J C6J 120.0 . . ?
C4J C5J H5J 120.0 . . ?
C6J C5J H5J 120.0 . . ?
C5J C6J C1J 120.0 . . ?
C5J C6J H6J 120.0 . . ?
C1J C6J H6J 120.0 . . ?
C1J C7J H7J1 112.8 . . ?
C1J C7J H7J2 106.7 . . ?
H7J1 C7J H7J2 109.5 . . ?
C1J C7J H7J3 108.8 . . ?
H7J1 C7J H7J3 109.5 . . ?
H7J2 C7J H7J3 109.5 . . ?
C2K C1K C6K 120.0 . . ?
C2K C1K C7K 128(3) . . ?
C6K C1K C7K 112(3) . . ?
C3K C2K C1K 120.0 . . ?
C3K C2K H2K 120.0 . . ?
C1K C2K H2K 120.0 . . ?
C2K C3K C4K 120.0 . . ?
C2K C3K H3K 120.0 . . ?
C4K C3K H3K 120.0 . . ?
C3K C4K C5K 120.0 . . ?
C3K C4K H4K 120.0 . . ?
C5K C4K H4K 120.0 . . ?
C6K C5K C4K 120.0 . . ?
C6K C5K H5K 120.0 . . ?
C4K C5K H5K 120.0 . . ?
C5K C6K C1K 120.0 . . ?
C5K C6K H6K 120.0 . . ?
C1K C6K H6K 120.0 . . ?
C1K C7K H7K1 106.7 . . ?
C1K C7K H7K2 106.7 . . ?
H7K1 C7K H7K2 109.5 . . ?
C1K C7K H7K3 114.9 . . ?
H7K1 C7K H7K3 109.5 . . ?
H7K2 C7K H7K3 109.5 . . ?
C2L C1L C6L 120.0 . . ?
C2L C1L C7L 118(2) . . ?
C6L C1L C7L 122(2) . . ?
C1L C2L C3L 120.0 . . ?
C1L C2L H2L 120.0 . . ?
C3L C2L H2L 120.0 . . ?
C4L C3L C2L 120.0 . . ?
C4L C3L H3L 120.0 . . ?
C2L C3L H3L 120.0 . . ?
C3L C4L C5L 120.0 . . ?
C3L C4L H4L 120.0 . . ?
C5L C4L H4L 120.0 . . ?
C4L C5L C6L 120.0 . . ?
C4L C5L H5L 120.0 . . ?
C6L C5L H5L 120.0 . . ?
C5L C6L C1L 120.0 . . ?
C5L C6L H6L 120.0 . . ?
C1L C6L H6L 120.0 . . ?
C1L C7L H7L1 114.1 . . ?
C1L C7L H7L2 93.3 . . ?
H7L1 C7L H7L2 109.5 . . ?
C1L C7L H7L3 119.6 . . ?
H7L1 C7L H7L3 109.5 . . ?
H7L2 C7L H7L3 109.5 . . ?
C2M C1M C6M 120.0 . . ?
C2M C1M C7M 118(3) . . ?
C6M C1M C7M 122(3) . . ?
C1M C2M C3M 120.0 . . ?
C1M C2M H2M 120.0 . . ?
C3M C2M H2M 120.0 . . ?
C2M C3M C4M 120.0 . . ?
C2M C3M H3M 120.0 . . ?
C4M C3M H3M 120.0 . . ?
C5M C4M C3M 120.0 . . ?
C5M C4M H4M 120.0 . . ?
C3M C4M H4M 120.0 . . ?
C6M C5M C4M 120.0 . . ?
C6M C5M H5M 120.0 . . ?
C4M C5M H5M 120.0 . . ?
C5M C6M C1M 120.00(6) . . ?
C5M C6M H6M 120.0 . . ?
C1M C6M H6M 120.0 . . ?
C1M C7M H7M1 110.7 . . ?
C1M C7M H7M2 106.9 . . ?
H7M1 C7M H7M2 109.5 . . ?
C1M C7M H7M3 110.7 . . ?
H7M1 C7M H7M3 109.5 . . ?
H7M2 C7M H7M3 109.5 . . ?

_refine_diff_density_max         0.972
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.129

_shelxl_version_number           2013-2


# start Validation Reply Form
_vrf_PLAT602_rk302ba             
;
PROBLEM: Solvent Accessible VOID(S) in Structure ......    ! Check
RESPONSE: Most probably not all of disordered toluene molecules were localized. 
The other alert level A and B probably are consequence of not localization
of all solvent molecules.
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# end Validation Reply Form

