#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:19:09 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296350 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572861.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572861
loop_
_publ_author_name
'Kumar, Rakesh'
'Chmielewski, Piotr J.'
'Lis, Tadeusz'
'Czarnecki, Mirosław'
'Stępień, Marcin'
_publ_section_title
;
 Pentacosacyclenes: cruciform molecular nanocarbons based on
 cyclooctatetraene.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              18640
_journal_page_last               18649
_journal_paper_doi               10.1039/d4sc05938g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C120 H104, 6(C6 H14)'
_chemical_formula_sum            'C156 H188'
_chemical_formula_weight         2063.05
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2023-10-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-09-01 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.398(3)
_cell_length_b                   21.398(3)
_cell_length_c                   53.967(14)
_cell_measurement_reflns_used    25909
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1.9
_cell_volume                     24710(8)
_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'
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_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_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
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.069
_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_restrained_S_all      1.682
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_gt           0.1132
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3702
_reflns_number_total             7461
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05938g3.cif
_cod_data_source_block           rk275ba
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572861--1572863.cif.
;
_cod_original_cell_volume        24710(9)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               1572861
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.998
_shelx_estimated_absorpt_t_min   0.991
_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)
;
_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
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'
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
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'
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 . . ?
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 . ?
