#------------------------------------------------------------------------------
#$Date: 2023-10-25 00:59:30 +0300 (Wed, 25 Oct 2023) $
#$Revision: 287093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/22/7132257.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_7132257
loop_
_publ_author_name
'Murata, Yukihiro'
'Özen, Cihan'
'Maeda, Satoshi'
'Fukushima, Takanori'
'Shoji, Yoshiaki'
_publ_section_title
;
 Skeletal rearrangement of a boron-containing annulenic molecule into a
 macrocycle bridged by an electronically stabilized boron cation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04830F
_journal_year                    2023
_chemical_formula_moiety         'C36 H45 B'
_chemical_formula_sum            'C36 H45 B'
_chemical_formula_weight         488.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-08-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-27 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                103.9700(10)
_cell_angle_beta                 97.9440(10)
_cell_angle_gamma                107.094(2)
_cell_formula_units_Z            4
_cell_length_a                   12.2748(2)
_cell_length_b                   15.6480(2)
_cell_length_c                   16.1985(2)
_cell_measurement_reflns_used    21075
_cell_measurement_temperature    93
_cell_measurement_theta_max      74.6260
_cell_measurement_theta_min      2.8680
_cell_volume                     2811.60(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     88.00 118.00   0.50    0.21    --  104.88  30.00 120.00   60
  2  ω    132.00 157.00   0.50    0.21    --  104.88  30.00 120.00   50
  3  ω     84.00 176.00   0.50    0.21    --  104.88  45.00  30.00  184
  4  ω     89.00 140.00   0.50    0.21    --  104.88  95.00 -43.00  102
  5  ω     29.00  54.00   0.50    0.21    --  104.88 -45.00  90.00   50
  6  ω     41.00  66.00   0.50    0.21    --  104.88 -61.00 150.00   50
  7  ω     31.00 106.00   0.50    0.21    --  104.88 -77.00  60.00  150
  8  ω     31.00 106.00   0.50    0.21    --  104.88 -77.00 -90.00  150
  9  ω     70.00 106.00   0.50    0.21    --  104.88 -77.00-150.00   72
 10  ω     39.00  65.00   0.50    0.21    --  104.88 -77.00-150.00   52
 11  ω     30.00  55.00   0.50    0.21    --  104.88 -45.00-150.00   50
 12  ω     19.00  94.00   0.50    0.05    --   41.30-125.00-180.00  150
 13  ω     33.00  76.00   0.50    0.21    --  104.88-125.00-120.00   86
 14  ω     87.00 112.00   0.50    0.21    --  104.88-125.00   0.00   50
 15  ω     76.00 112.00   0.50    0.21    --  104.88-125.00  60.00   72
 16  ω     74.00 112.00   0.50    0.21    --  104.88-125.00  90.00   76
 17  ω     31.00  57.00   0.50    0.21    --  104.88-125.00  90.00   52
 18  ω     35.00  61.00   0.50    0.21    --  104.88-125.00  60.00   52
 19  ω     35.00  76.00   0.50    0.21    --  104.88 -94.00  60.00   82
 20  ω     36.00  77.00   0.50    0.21    --  104.88 -94.00   0.00   82
 21  ω     62.00 106.00   0.50    0.21    --  104.88 -94.00  90.00   88
 22  ω     75.00 103.00   0.50    0.21    --  104.88 -95.00-153.00   56
 23  ω     72.00 104.00   0.50    0.21    --  104.88 -94.00-180.00   64
 24  ω    -26.00  76.00   0.50    0.05    --   41.30 -95.00-153.00  204
 25  ω    -20.00   6.00   0.50    0.05    --  -41.30  19.00-150.00   52
 26  ω    -15.00  36.00   0.50    0.05    --  -41.30  37.00 120.00  102
 27  ω    -66.00  33.00   0.50    0.05    --  -41.30  77.00  60.00  198
 28  ω    -39.00  35.00   0.50    0.05    --  -41.30  37.00  30.00  148
 29  ω      4.00  31.00   0.50    0.05    --  -41.30  37.00 -30.00   54
 30  ω    -39.00 -13.00   0.50    0.05    --  -41.30  37.00 -30.00   52
 31  ω    -52.00   1.00   0.50    0.05    --  -41.30  95.00 -43.00  106
 32  ω   -102.00 -47.00   0.50    0.21    -- -104.00 125.00 120.00  110
 33  ω    -66.00 -41.00   0.50    0.21    -- -104.00  61.00  30.00   50
 34  ω    -66.00 -41.00   0.50    0.21    -- -104.00  61.00 -30.00   50
 35  ω    -77.00 -52.00   0.50    0.21    -- -104.00  95.00 -43.00   50
 36  ω    -62.00 -30.00   0.50    0.21    -- -104.00  61.00-120.00   64
 37  ω   -109.00 -54.00   0.50    0.21    -- -104.00 -15.00-120.00  110
 38  ω   -159.00-115.00   0.50    0.21    -- -104.00 -15.00-120.00   88
 39  ω   -175.00-128.00   0.50    0.21    -- -104.00 -45.00  60.00   94
 40  ω   -159.00-131.00   0.50    0.21    -- -104.00 -30.00 150.00   56
 41  ω   -158.00 -82.00   0.50    0.21    -- -104.00 -45.00 120.00  152
 42  ω   -108.00 -82.00   0.50    0.21    -- -104.00 -45.00  60.00   52
 43  ω   -142.00 -86.00   0.50    0.21    -- -104.00 -94.00 -60.00  112
 44  ω   -173.00 -84.00   0.50    0.21    -- -104.00 -95.00-153.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-DW'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34513
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.481
_diffrn_reflns_theta_min         2.885
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-DW
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         11136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0597P)²+0.8670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9896
_reflns_number_total             11136
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04830f2.cif
_cod_data_source_block           04117_autored
_cod_original_cell_volume        2811.60(7)
_cod_database_code               7132257
_shelx_shelxl_version_number     2018/3
_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   0.912
_shelx_estimated_absorpt_t_min   0.872
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H01R)=Sof(H01S)=Sof(H2AA)=Sof(H2AB)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=1-FVAR(1)
 Sof(H01T)=Sof(H01U)=Sof(C021)=Sof(H02E)=Sof(H02F)=Sof(C022)=Sof(H02G)=
 Sof(H02H)=Sof(H2BC)=Sof(H2BD)=FVAR(1)
 Sof(H01G)=Sof(H01H)=Sof(H02A)=Sof(H02B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=1-FVAR(2)
 Sof(H01I)=Sof(H01J)=Sof(C01W)=Sof(H01V)=Sof(H01W)=Sof(C01Z)=Sof(H01X)=
 Sof(H01Y)=Sof(H02C)=Sof(H02D)=FVAR(2)
 Sof(H00S)=Sof(H00T)=Sof(H7)=Sof(HI)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=1-FVAR(3)
 Sof(H00V)=Sof(H00W)=Sof(HG)=Sof(HH)=Sof(C01M)=Sof(H9)=Sof(HK)=Sof(C01T)=
 Sof(H14)=Sof(HM)=FVAR(3)
3.a Ternary CH refined with riding coordinates:
 C001(H001), C002(H002), C005(H005), C00B(H00B), C00C(H00X), C00G(H00),
 C00I(H1), C00L(H00L), C00R(H00R), C00Z(H00Z)
3.b Secondary CH2 refined with riding coordinates:
 C003(H00K,H00M), C006(H00N,H00O), C007(H00P,H00Q), C008(H00V,H00W), C008(H00S,
 H00T), C00N(H2,H), C00O(H00A,H00C), C00P(H3,HA), C00T(H00D,H00E), C00V(H4,HB),
 C00W(H00F,H00G), C00X(H00H,H00I), C010(H01A,H01B), C011(H01C,H01D), C015(H01E,
 H01F), C017(H01Z,HC), C018(H01,HD), C019(H01I,H01J), C019(H01G,H01H), C01A(H5,
 HE), C01C(H6,HF), C01F(HG,HH), C01F(H7,HI), C01J(H8,HJ), C01M(H9,HK), C01N(H10,
 HL), C01O(H01O,H01P), C01T(H14,HM), C01U(H01T,H01U), C01U(H01R,H01S),
 C01W(H01V,H01W), C01Z(H01X,H01Y), C020(H02C,H02D), C020(H02A,H02B), C021(H02E,
 H02F), C022(H02G,H02H), C2(H2BC,H2BD), C2(H2AA,H2AB), C1(H1A,H1B), C3(H3A,H3B),
  C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
3.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00U(H00U), C00Y(H00Y), C013(H013), C016(H016), C01B(H01K),
 C01D(H01L), C01E(H01M), C01I(H01N), C01P(H01Q), C01Q(H11), C01R(H12),
 C01S(H13), C01V(H15), C01X(H16), C01Y(H17)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C -0.11567(10) 0.70030(8) -0.52609(7) 0.0261(2) Uani 1 1 d . . . . .
H001 H -0.084339 0.765900 -0.486027 0.031 Uiso 1 1 calc R U . . .
C002 C -0.22756(12) 0.52958(8) -0.49742(8) 0.0301(3) Uani 1 1 d . . . . .
H002 H -0.290940 0.530435 -0.464850 0.036 Uiso 1 1 calc R U . . .
C003 C -0.16772(12) 0.46529(8) -0.46662(8) 0.0313(3) Uani 1 1 d . . . . .
H00K H -0.223416 0.400198 -0.486180 0.038 Uiso 1 1 calc R U . . .
H00M H -0.099792 0.466073 -0.493398 0.038 Uiso 1 1 calc R U . . .
C004 C 0.44016(10) 0.81682(9) 0.16794(7) 0.0288(2) Uani 1 1 d . . . . .
C005 C 0.32190(11) 0.67218(8) -0.03844(8) 0.0294(3) Uani 1 1 d . . . . .
H005 H 0.281615 0.644057 0.003174 0.035 Uiso 1 1 calc R U . . .
C006 C -0.12664(12) 0.49702(8) -0.36740(8) 0.0312(3) Uani 1 1 d . . . . .
H00N H -0.194272 0.498563 -0.340854 0.037 Uiso 1 1 calc R U . . .
H00O H -0.095707 0.451016 -0.349311 0.037 Uiso 1 1 calc R U . . .
C007 C -0.03218(11) 0.59347(8) -0.33340(8) 0.0300(3) Uani 1 1 d . . . . .
H00P H 0.040708 0.588129 -0.350062 0.036 Uiso 1 1 calc R U . . .
H00Q H -0.016451 0.613704 -0.268821 0.036 Uiso 1 1 calc R U . . .
C008 C -0.01589(12) 0.68433(9) -0.56994(8) 0.0329(3) Uani 1 1 d . . . . .
H00V H 0.039124 0.670751 -0.528474 0.039 Uiso 0.885(5) 1 calc R U P A 3
H00W H -0.050050 0.628198 -0.621653 0.039 Uiso 0.885(5) 1 calc R U P A 3
H00S H -0.034042 0.615898 -0.593280 0.039 Uiso 0.115(5) 1 calc R U P A -3
H00T H 0.056958 0.708878 -0.523818 0.039 Uiso 0.115(5) 1 calc R U P A -3
C009 C 0.49471(10) 0.75318(8) 0.11358(8) 0.0279(2) Uani 1 1 d . . . . .
C00A C 0.44084(11) 0.66202(9) 0.13325(8) 0.0301(3) Uani 1 1 d . . . . .
C00B C 0.50970(12) 0.83381(9) -0.01688(8) 0.0351(3) Uani 1 1 d . . . . .
H00B H 0.509029 0.893581 0.022535 0.042 Uiso 1 1 calc R U . . .
C00C C -0.22263(11) 0.69400(8) -0.59319(8) 0.0282(2) Uani 1 1 d . . . . .
H00X H -0.216632 0.661265 -0.652684 0.034 Uiso 1 1 calc R U . . .
C00D C 0.35546(11) 0.66829(10) 0.18115(8) 0.0322(3) Uani 1 1 d . . . . .
C00E C 0.35511(11) 0.76388(10) 0.20283(8) 0.0325(3) Uani 1 1 d . . . . .
C00F C -0.06204(11) 0.67043(8) -0.36692(7) 0.0289(3) Uani 1 1 d . . . . .
C00G C -0.34222(11) 0.64161(9) -0.57831(8) 0.0307(3) Uani 1 1 d . . . . .
H00 H -0.335800 0.656464 -0.513846 0.037 Uiso 1 1 calc R U . . .
C00H C -0.34436(11) 0.78458(9) -0.60413(8) 0.0322(3) Uani 1 1 d . . . . .
C00I C -0.42571(11) 0.68714(9) -0.61452(8) 0.0342(3) Uani 1 1 d . . . . .
H1 H -0.453797 0.654458 -0.678635 0.041 Uiso 1 1 calc R U . . .
C00J C 0.46202(12) 0.91269(10) 0.18615(8) 0.0353(3) Uani 1 1 d . . . . .
H00J H 0.518132 0.949260 0.162165 0.042 Uiso 1 1 calc R U . . .
C00K C 0.04559(13) 0.75608(9) -0.34929(8) 0.0356(3) Uani 1 1 d . . . . .
C00L C 0.23244(12) 0.70006(8) -0.09372(8) 0.0315(3) Uani 1 1 d . . . . .
H00L H 0.231266 0.674333 -0.156792 0.038 Uiso 1 1 calc R U . . .
C00M C -0.14310(13) 0.71327(9) -0.32066(8) 0.0339(3) Uani 1 1 d . . . . .
C00N C -0.12731(12) 0.87322(9) -0.58162(10) 0.0370(3) Uani 1 1 d . . . . .
H2 H -0.073468 0.884540 -0.525573 0.044 Uiso 1 1 calc R U . . .
H H -0.153337 0.928079 -0.576496 0.044 Uiso 1 1 calc R U . . .
C00O C 0.63841(13) 0.83815(11) -0.00087(10) 0.0445(3) Uani 1 1 d . . . . .
H00A H 0.642948 0.776898 -0.031807 0.053 Uiso 1 1 calc R U . . .
H00C H 0.684760 0.886191 -0.024365 0.053 Uiso 1 1 calc R U . . .
C00P C -0.28815(13) 0.49294(9) -0.59472(8) 0.0365(3) Uani 1 1 d . . . . .
H3 H -0.228793 0.508054 -0.629475 0.044 Uiso 1 1 calc R U . . .
HA H -0.324335 0.423929 -0.611660 0.044 Uiso 1 1 calc R U . . .
C00Q C 0.10829(12) 0.66486(9) -0.08082(9) 0.0359(3) Uani 1 1 d . . . . .
C00R C 0.13599(13) 0.81450(9) -0.09731(8) 0.0372(3) Uani 1 1 d . . . . .
H00R H 0.118619 0.804173 -0.161817 0.045 Uiso 1 1 calc R U . . .
C00S C -0.23268(11) 0.78835(9) -0.59408(8) 0.0314(3) Uani 1 1 d . . . . .
C00T C 0.62961(11) 0.78535(10) 0.13469(9) 0.0361(3) Uani 1 1 d . . . . .
H00D H 0.658527 0.808268 0.198924 0.043 Uiso 1 1 calc R U . . .
H00E H 0.653392 0.730413 0.112618 0.043 Uiso 1 1 calc R U . . .
C00U C 0.46537(13) 0.57928(10) 0.11047(9) 0.0380(3) Uani 1 1 d . . . . .
H00U H 0.524167 0.574644 0.078908 0.046 Uiso 1 1 calc R U . . .
C00V C -0.38235(13) 0.53504(9) -0.61631(9) 0.0385(3) Uani 1 1 d . . . . .
H4 H -0.450860 0.506702 -0.593816 0.046 Uiso 1 1 calc R U . . .
HB H -0.407982 0.518190 -0.680564 0.046 Uiso 1 1 calc R U . . .
C00W C 0.34831(14) 0.85720(10) -0.11626(9) 0.0410(3) Uani 1 1 d . . . . .
H00F H 0.312039 0.843080 -0.178706 0.049 Uiso 1 1 calc R U . . .
H00G H 0.370459 0.925530 -0.089024 0.049 Uiso 1 1 calc R U . . .
C00X C 0.12259(13) 0.90835(9) -0.05533(9) 0.0382(3) Uani 1 1 d . . . . .
H00H H 0.039258 0.901833 -0.072398 0.046 Uiso 1 1 calc R U . . .
H00I H 0.167991 0.955436 -0.080227 0.046 Uiso 1 1 calc R U . . .
C00Y C 0.29137(12) 0.59165(11) 0.20406(9) 0.0422(3) Uani 1 1 d . . . . .
H00Y H 0.232056 0.595670 0.235244 0.051 Uiso 1 1 calc R U . . .
C00Z C 0.25727(12) 0.80642(8) -0.07289(8) 0.0320(3) Uani 1 1 d . . . . .
H00Z H 0.286505 0.834771 -0.008254 0.038 Uiso 1 1 calc R U . . .
C010 C 0.68911(12) 0.86220(11) 0.09635(10) 0.0424(3) Uani 1 1 d . . . . .
H01A H 0.679880 0.921568 0.127318 0.051 Uiso 1 1 calc R U . . .
H01B H 0.773842 0.871892 0.105929 0.051 Uiso 1 1 calc R U . . .
C011 C 0.45922(14) 0.83132(10) -0.10984(9) 0.0413(3) Uani 1 1 d . . . . .
H01C H 0.518846 0.875500 -0.129062 0.050 Uiso 1 1 calc R U . . .
H01D H 0.441248 0.767657 -0.149799 0.050 Uiso 1 1 calc R U . . .
C012 C 0.05594(13) 0.72881(9) -0.08178(9) 0.0393(3) Uani 1 1 d . . . . .
C013 C 0.15445(14) 0.76144(11) -0.36779(9) 0.0447(4) Uani 1 1 d . . . . .
H013 H 0.169920 0.706131 -0.393440 0.054 Uiso 1 1 calc R U . . .
C014 C -0.09085(16) 0.81149(10) -0.29002(8) 0.0435(4) Uani 1 1 d . . . . .
C015 C 0.05573(13) 0.57107(9) -0.06681(10) 0.0409(3) Uani 1 1 d . . . . .
H01E H -0.026291 0.563098 -0.062984 0.049 Uiso 1 1 calc R U . . .
H01F H 0.098070 0.573088 -0.009338 0.049 Uiso 1 1 calc R U . . .
C016 C -0.25342(14) 0.67080(11) -0.30722(8) 0.0396(3) Uani 1 1 d . . . . .
H016 H -0.290277 0.604734 -0.328923 0.048 Uiso 1 1 calc R U . . .
C017 C -0.43503(13) 0.81407(11) -0.43242(9) 0.0427(3) Uani 1 1 d . . . . .
H01Z H -0.354130 0.818625 -0.437290 0.051 Uiso 1 1 calc R U . . .
HC H -0.435696 0.829697 -0.369553 0.051 Uiso 1 1 calc R U . . .
C018 C -0.53486(12) 0.67905(11) -0.57646(9) 0.0393(3) Uani 1 1 d . . . . .
H01 H -0.578381 0.714550 -0.601377 0.047 Uiso 1 1 calc R U . . .
HD H -0.585782 0.612436 -0.596692 0.047 Uiso 1 1 calc R U . . .
C019 C 0.16123(15) 0.94661(10) 0.04422(10) 0.0438(3) Uani 1 1 d . . . . .
H01I H 0.247514 0.965121 0.060118 0.053 Uiso 0.843(4) 1 calc R U P B 2
H01J H 0.141714 1.004379 0.062540 0.053 Uiso 0.843(4) 1 calc R U P B 2
H01G H 0.185701 1.015772 0.065215 0.053 Uiso 0.157(4) 1 calc R U P B -2
H01H H 0.224245 0.925730 0.067980 0.053 Uiso 0.157(4) 1 calc R U P B -2
C01A C -0.38852(13) 0.86356(10) -0.60996(9) 0.0399(3) Uani 1 1 d . . . . .
H5 H -0.470413 0.836476 -0.644239 0.048 Uiso 1 1 calc R U . . .
HE H -0.341524 0.900499 -0.642504 0.048 Uiso 1 1 calc R U . . .
C01B C 0.40214(15) 0.50334(10) 0.13478(10) 0.0470(4) Uani 1 1 d . . . . .
H01K H 0.418334 0.446499 0.119861 0.056 Uiso 1 1 calc R U . . .
C01C C -0.51487(13) 0.71342(11) -0.47692(9) 0.0426(3) Uani 1 1 d . . . . .
H6 H -0.591863 0.706205 -0.461833 0.051 Uiso 1 1 calc R U . . .
HF H -0.481764 0.671980 -0.452278 0.051 Uiso 1 1 calc R U . . .
C01D C 0.31590(14) 0.50957(11) 0.18047(10) 0.0488(4) Uani 1 1 d . . . . .
H01L H 0.273050 0.456674 0.195775 0.059 Uiso 1 1 calc R U . . .
C01E C 0.29327(13) 0.80649(13) 0.25528(9) 0.0455(4) Uani 1 1 d . . . . .
H01M H 0.234865 0.770299 0.277872 0.055 Uiso 1 1 calc R U . . .
C01F C -0.05814(14) 0.86791(12) -0.65412(12) 0.0483(4) Uani 1 1 d . . . . .
HG H 0.010373 0.926314 -0.636700 0.058 Uiso 0.885(5) 1 calc R U P A 3
HH H -0.108440 0.867120 -0.707826 0.058 Uiso 0.885(5) 1 calc R U P A 3
H7 H -0.027168 0.929215 -0.664899 0.058 Uiso 0.115(5) 1 calc R U P A -3
HI H -0.105863 0.819958 -0.709393 0.058 Uiso 0.115(5) 1 calc R U P A -3
C01H C 0.02508(15) 0.83777(9) -0.30849(8) 0.0438(4) Uani 1 1 d . . . . .
C01I C 0.40119(15) 0.95447(11) 0.23963(9) 0.0465(4) Uani 1 1 d . . . . .
H01N H 0.416905 1.020054 0.252863 0.056 Uiso 1 1 calc R U . . .
C01J C -0.38448(14) 0.93009(11) -0.52208(11) 0.0463(3) Uani 1 1 d . . . . .
H8 H -0.303530 0.954016 -0.486356 0.056 Uiso 1 1 calc R U . . .
HJ H -0.403131 0.984387 -0.532904 0.056 Uiso 1 1 calc R U . . .
B01K B -0.13760(12) 0.63340(9) -0.46635(9) 0.0270(3) Uani 1 1 d . . . . .
B01L B 0.43764(12) 0.75271(9) 0.01719(9) 0.0279(3) Uani 1 1 d . . . . .
C01M C 0.05424(17) 0.76701(16) -0.59922(16) 0.0390(5) Uani 0.885(5) 1 d . . P A
3
H9 H 0.080905 0.824694 -0.549096 0.047 Uiso 0.885(5) 1 calc R U P A 3
HK H 0.124788 0.755144 -0.614762 0.047 Uiso 0.885(5) 1 calc R U P A 3
C01N C -0.46739(14) 0.88731(12) -0.46916(10) 0.0471(4) Uani 1 1 d . . . . .
H10 H -0.547328 0.857654 -0.506797 0.056 Uiso 1 1 calc R U . . .
HL H -0.469060 0.938330 -0.419945 0.056 Uiso 1 1 calc R U . . .
C01O C -0.06725(14) 0.71955(12) -0.07320(13) 0.0575(5) Uani 1 1 d . . . . .
H01O H -0.118821 0.654489 -0.104951 0.069 Uiso 1 1 calc R U . . .
H01P H -0.093429 0.761457 -0.101959 0.069 Uiso 1 1 calc R U . . .
C01P C 0.31805(15) 0.90181(13) 0.27387(10) 0.0529(4) Uani 1 1 d . . . . .
H01Q H 0.277586 0.931637 0.310602 0.063 Uiso 1 1 calc R U . . .
C01Q C -0.30908(17) 0.72628(14) -0.26160(9) 0.0546(4) Uani 1 1 d . . . . .
H11 H -0.383401 0.697683 -0.250987 0.066 Uiso 1 1 calc R U . . .
C01R C -0.2567(2) 0.82290(15) -0.23162(10) 0.0653(6) Uani 1 1 d . . . . .
H12 H -0.295862 0.859830 -0.200976 0.078 Uiso 1 1 calc R U . . .
C01S C 0.1122(2) 0.92542(11) -0.28874(11) 0.0631(6) Uani 1 1 d . . . . .
H13 H 0.098333 0.981013 -0.261598 0.076 Uiso 1 1 calc R U . . .
C01T C -0.01358(15) 0.78466(13) -0.67753(11) 0.0415(5) Uani 0.885(5) 1 d . . P A
3
H14 H 0.037990 0.795474 -0.718617 0.050 Uiso 0.885(5) 1 calc R U P A 3
HM H -0.081531 0.727273 -0.708474 0.050 Uiso 0.885(5) 1 calc R U P A 3
C01U C 0.05531(17) 0.48358(11) -0.13453(12) 0.0585(5) Uani 1 1 d . . . . .
H01T H 0.039473 0.491705 -0.193240 0.070 Uiso 0.756(5) 1 calc R U P C 1
H01U H -0.009859 0.429169 -0.133055 0.070 Uiso 0.756(5) 1 calc R U P C 1
H01R H 0.051657 0.435479 -0.103958 0.070 Uiso 0.244(5) 1 calc R U P C -1
H01S H -0.019742 0.460917 -0.178114 0.070 Uiso 0.244(5) 1 calc R U P C -1
C01V C 0.24032(17) 0.84910(13) -0.34813(10) 0.0608(5) Uani 1 1 d . . . . .
H15 H 0.314384 0.853530 -0.361470 0.073 Uiso 1 1 calc R U . . .
C01W C 0.11181(15) 0.88436(12) 0.09708(11) 0.0378(5) Uani 0.843(4) 1 d . . P B 2
H01V H 0.143290 0.919169 0.159854 0.045 Uiso 0.843(4) 1 calc R U P B 2
H01W H 0.138407 0.829622 0.084691 0.045 Uiso 0.843(4) 1 calc R U P B 2
C01X C 0.2190(2) 0.92972(13) -0.30942(12) 0.0688(6) Uani 1 1 d . . . . .
H16 H 0.278471 0.988906 -0.296848 0.083 Uiso 1 1 calc R U . . .
C01Y C -0.1486(2) 0.86611(12) -0.24564(10) 0.0594(5) Uani 1 1 d . . . . .
H17 H -0.113746 0.932388 -0.225316 0.071 Uiso 1 1 calc R U . . .
C01Z C -0.0222(2) 0.84937(18) 0.07871(14) 0.0468(5) Uani 0.843(4) 1 d . . P B 2
H01X H -0.051080 0.888995 0.048340 0.056 Uiso 0.843(4) 1 calc R U P B 2
H01Y H -0.046390 0.857422 0.135115 0.056 Uiso 0.843(4) 1 calc R U P B 2
C020 C -0.08303(15) 0.74292(15) 0.02132(16) 0.0666(6) Uani 1 1 d . . . . .
H02C H -0.051836 0.703861 0.051014 0.080 Uiso 0.843(4) 1 calc R U P B 2
H02D H -0.167862 0.724703 0.019616 0.080 Uiso 0.843(4) 1 calc R U P B 2
H02A H -0.141688 0.774859 0.024347 0.080 Uiso 0.157(4) 1 calc R U P B -2
H02B H -0.116548 0.683110 0.034184 0.080 Uiso 0.157(4) 1 calc R U P B -2
C021 C 0.1743(3) 0.46004(14) -0.12121(13) 0.0437(6) Uani 0.756(5) 1 d . . P C 1
H02E H 0.205895 0.474964 -0.057819 0.052 Uiso 0.756(5) 1 calc R U P C 1
H02F H 0.155327 0.391885 -0.147477 0.052 Uiso 0.756(5) 1 calc R U P C 1
C022 C 0.2702(2) 0.51228(14) -0.16059(14) 0.0439(6) Uani 0.756(5) 1 d . . P C 1
H02G H 0.308259 0.468588 -0.187857 0.053 Uiso 0.756(5) 1 calc R U P C 1
H02H H 0.233574 0.532695 -0.207155 0.053 Uiso 0.756(5) 1 calc R U P C 1
C2 C 0.36262(15) 0.59692(10) -0.09427(9) 0.0428(3) Uani 1 1 d . . . . .
H2BC H 0.417914 0.628136 -0.125737 0.051 Uiso 0.756(5) 1 calc R U P C 1
H2BD H 0.407039 0.574258 -0.053792 0.051 Uiso 0.756(5) 1 calc R U P C 1
H2AA H 0.435504 0.594539 -0.061603 0.051 Uiso 0.244(5) 1 calc R U P C -1
H2AB H 0.376656 0.610527 -0.149233 0.051 Uiso 0.244(5) 1 calc R U P C -1
C1 C 0.1407(6) 0.4820(4) -0.1812(4) 0.0418(19) Uani 0.244(5) 1 d . . P C -1
H1A H 0.156227 0.534150 -0.207459 0.050 Uiso 0.244(5) 1 calc R U P C -1
H1B H 0.116368 0.422114 -0.228494 0.050 Uiso 0.244(5) 1 calc R U P C -1
C3 C 0.2491(7) 0.4928(5) -0.1156(5) 0.0392(17) Uani 0.244(5) 1 d . . P C -1
H3A H 0.277177 0.440366 -0.137829 0.047 Uiso 0.244(5) 1 calc R U P C -1
H3B H 0.226723 0.487639 -0.060065 0.047 Uiso 0.244(5) 1 calc R U P C -1
C4 C -0.0028(9) 0.7879(9) 0.0751(7) 0.051(3) Uani 0.157(4) 1 d . . P B -2
H4A H 0.064867 0.767465 0.066029 0.061 Uiso 0.157(4) 1 calc R U P B -2
H4B H -0.017637 0.784574 0.132933 0.061 Uiso 0.157(4) 1 calc R U P B -2
C5 C 0.0203(10) 0.8892(9) 0.0682(8) 0.056(4) Uani 0.157(4) 1 d . . P B -2
H5A H 0.014721 0.928986 0.123972 0.067 Uiso 0.157(4) 1 calc R U P B -2
H5B H -0.043088 0.887181 0.021955 0.067 Uiso 0.157(4) 1 calc R U P B -2
C6 C 0.0546(13) 0.8351(10) -0.6051(12) 0.052(5) Uani 0.115(5) 1 d . . P A -3
H6A H 0.129683 0.864356 -0.619794 0.063 Uiso 0.115(5) 1 calc R U P A -3
H6B H 0.065232 0.852991 -0.540803 0.063 Uiso 0.115(5) 1 calc R U P A -3
C7 C 0.0100(17) 0.7280(14) -0.6451(13) 0.047(4) Uani 0.115(5) 1 d . . P A -3
H7A H 0.069940 0.707750 -0.671270 0.056 Uiso 0.115(5) 1 calc R U P A -3
H7B H -0.062027 0.707687 -0.691300 0.056 Uiso 0.115(5) 1 calc R U P A -3
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -8 8 0.1197
1 0 10 0.1050
2 8 0 0.1994
1 6 -10 0.0755
-2 -7 -2 0.0653
-3 -7 7 0.1144
-7 0 5 0.1004
-6 9 -2 0.1088
7 1 -5 0.1184
7 -7 0 0.0810
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
C008 C001 H001 106.7 . . ?
C008 C001 B01K 106.83(10) . . ?
C00C C001 H001 106.7 . . ?
C00C C001 C008 112.04(9) . . ?
C00C C001 B01K 117.35(10) . . ?
B01K C001 H001 106.7 . . ?
C003 C002 H002 106.1 . . ?
C003 C002 B01K 109.05(10) . . ?
C00P C002 H002 106.1 . . ?
C00P C002 C003 113.80(10) . . ?
C00P C002 B01K 114.93(10) . . ?
B01K C002 H002 106.1 . . ?
C002 C003 H00K 109.4 . . ?
C002 C003 H00M 109.4 . . ?
H00K C003 H00M 108.0 . . ?
C006 C003 C002 111.12(10) . . ?
C006 C003 H00K 109.4 . . ?
C006 C003 H00M 109.4 . . ?
C00E C004 C009 109.92(11) . . ?
C00J C004 C009 130.88(11) . . ?
C00J C004 C00E 119.19(12) . . ?
C00L C005 H005 107.1 . . ?
C00L C005 B01L 116.99(10) . . ?
C00L C005 C2 112.81(10) . . ?
B01L C005 H005 107.1 . . ?
C2 C005 H005 107.1 . . ?
C2 C005 B01L 105.11(11) . . ?
C003 C006 H00N 109.2 . . ?
C003 C006 H00O 109.2 . . ?
H00N C006 H00O 107.9 . . ?
C007 C006 C003 112.23(10) . . ?
C007 C006 H00N 109.2 . . ?
C007 C006 H00O 109.2 . . ?
C006 C007 H00P 108.5 . . ?
C006 C007 H00Q 108.5 . . ?
C006 C007 C00F 115.03(10) . . ?
H00P C007 H00Q 107.5 . . ?
C00F C007 H00P 108.5 . . ?
C00F C007 H00Q 108.5 . . ?
C001 C008 H00V 108.5 . . ?
C001 C008 H00W 108.5 . . ?
C001 C008 H00S 107.8 . . ?
C001 C008 H00T 107.8 . . ?
C001 C008 C7 118.2(6) . . ?
H00V C008 H00W 107.5 . . ?
H00V C008 H00S 76.3 . . ?
H00V C008 H00T 32.5 . . ?
H00W C008 H00S 33.6 . . ?
H00W C008 H00T 133.7 . . ?
H00S C008 H00T 107.1 . . ?
C01M C008 C001 115.26(11) . . ?
C01M C008 H00V 108.5 . . ?
C01M C008 H00W 108.5 . . ?
C01M C008 H00S 131.6 . . ?
C01M C008 H00T 80.4 . . ?
C01M C008 C7 31.1(8) . . ?
C7 C008 H00V 128.1 . . ?
C7 C008 H00W 78.8 . . ?
C7 C008 H00S 107.8 . . ?
C7 C008 H00T 107.8 . . ?
C004 C009 C00T 116.39(10) . . ?
C004 C009 B01L 99.10(9) . . ?
C00A C009 C004 101.12(9) . . ?
C00A C009 C00T 111.95(10) . . ?
C00A C009 B01L 113.25(10) . . ?
C00T C009 B01L 113.84(10) . . ?
C00D C00A C009 110.90(11) . . ?
C00U C00A C009 129.16(12) . . ?
C00U C00A C00D 119.94(12) . . ?
C00O C00B H00B 106.0 . . ?
C00O C00B B01L 107.90(11) . . ?
C011 C00B H00B 106.0 . . ?
C011 C00B C00O 114.01(11) . . ?
C011 C00B B01L 116.06(11) . . ?
B01L C00B H00B 106.0 . . ?
C001 C00C H00X 108.3 . . ?
C00G C00C C001 114.86(9) . . ?
C00G C00C H00X 108.3 . . ?
C00S C00C C001 114.20(10) . . ?
C00S C00C H00X 108.3 . . ?
C00S C00C C00G 102.65(10) . . ?
C00A C00D C00E 108.57(11) . . ?
C00Y C00D C00A 120.96(13) . . ?
C00Y C00D C00E 130.39(13) . . ?
C004 C00E C00D 108.88(11) . . ?
C01E C00E C004 120.70(13) . . ?
C01E C00E C00D 130.18(13) . . ?
C007 C00F B01K 114.14(10) . . ?
C00K C00F C007 111.44(11) . . ?
C00K C00F C00M 101.33(10) . . ?
C00K C00F B01K 113.60(9) . . ?
C00M C00F C007 115.48(10) . . ?
C00M C00F B01K 99.73(10) . . ?
C00C C00G H00 107.7 . . ?
C00I C00G C00C 104.61(10) . . ?
C00I C00G H00 107.7 . . ?
C00V C00G C00C 114.32(11) . . ?
C00V C00G H00 107.7 . . ?
C00V C00G C00I 114.58(11) . . ?
C00S C00H C00I 111.36(11) . . ?
C00S C00H C01A 126.20(12) . . ?
C01A C00H C00I 122.35(12) . . ?
C00G C00I H1 106.9 . . ?
C00H C00I C00G 102.57(10) . . ?
C00H C00I H1 106.9 . . ?
C00H C00I C018 117.32(12) . . ?
C018 C00I C00G 115.54(11) . . ?
C018 C00I H1 106.9 . . ?
C004 C00J H00J 120.2 . . ?
C01I C00J C004 119.50(13) . . ?
C01I C00J H00J 120.2 . . ?
C013 C00K C00F 128.97(13) . . ?
C013 C00K C01H 120.04(13) . . ?
C01H C00K C00F 110.98(13) . . ?
C005 C00L H00L 108.5 . . ?
C00Q C00L C005 114.18(10) . . ?
C00Q C00L H00L 108.5 . . ?
C00Q C00L C00Z 102.10(11) . . ?
C00Z C00L C005 114.77(10) . . ?
C00Z C00L H00L 108.5 . . ?
C014 C00M C00F 109.75(13) . . ?
C016 C00M C00F 130.57(12) . . ?
C016 C00M C014 119.67(13) . . ?
H2 C00N H 107.4 . . ?
C00S C00N H2 108.3 . . ?
C00S C00N H 108.3 . . ?
C00S C00N C01F 116.01(13) . . ?
C01F C00N H2 108.3 . . ?
C01F C00N H 108.3 . . ?
C00B C00O H00A 109.6 . . ?
C00B C00O H00C 109.6 . . ?
H00A C00O H00C 108.1 . . ?
C010 C00O C00B 110.29(11) . . ?
C010 C00O H00A 109.6 . . ?
C010 C00O H00C 109.6 . . ?
C002 C00P H3 109.1 . . ?
C002 C00P HA 109.1 . . ?
H3 C00P HA 107.8 . . ?
C00V C00P C002 112.46(11) . . ?
C00V C00P H3 109.1 . . ?
C00V C00P HA 109.1 . . ?
C012 C00Q C00L 111.00(12) . . ?
C012 C00Q C015 126.01(14) . . ?
C015 C00Q C00L 122.97(12) . . ?
C00X C00R H00R 106.5 . . ?
C00X C00R C00Z 116.84(11) . . ?
C00Z C00R H00R 106.5 . . ?
C012 C00R H00R 106.5 . . ?
C012 C00R C00X 116.98(13) . . ?
C012 C00R C00Z 102.58(10) . . ?
C00H C00S C00C 110.98(11) . . ?
C00H C00S C00N 126.66(12) . . ?
C00N C00S C00C 122.32(11) . . ?
C009 C00T H00D 108.5 . . ?
C009 C00T H00E 108.5 . . ?
H00D C00T H00E 107.5 . . ?
C010 C00T C009 114.89(11) . . ?
C010 C00T H00D 108.5 . . ?
C010 C00T H00E 108.5 . . ?
C00A C00U H00U 120.6 . . ?
C00A C00U C01B 118.75(14) . . ?
C01B C00U H00U 120.6 . . ?
C00G C00V H4 108.8 . . ?
C00G C00V HB 108.8 . . ?
C00P C00V C00G 113.96(11) . . ?
C00P C00V H4 108.8 . . ?
C00P C00V HB 108.8 . . ?
H4 C00V HB 107.7 . . ?
H00F C00W H00G 107.6 . . ?
C00Z C00W H00F 108.6 . . ?
C00Z C00W H00G 108.6 . . ?
C011 C00W H00F 108.6 . . ?
C011 C00W H00G 108.6 . . ?
C011 C00W C00Z 114.52(11) . . ?
C00R C00X H00H 108.2 . . ?
C00R C00X H00I 108.2 . . ?
C00R C00X C019 116.52(11) . . ?
H00H C00X H00I 107.3 . . ?
C019 C00X H00H 108.2 . . ?
C019 C00X H00I 108.2 . . ?
C00D C00Y H00Y 120.7 . . ?
C01D C00Y C00D 118.54(14) . . ?
C01D C00Y H00Y 120.7 . . ?
C00L C00Z H00Z 107.7 . . ?
C00R C00Z C00L 104.04(10) . . ?
C00R C00Z H00Z 107.7 . . ?
C00W C00Z C00L 115.16(11) . . ?
C00W C00Z C00R 114.26(11) . . ?
C00W C00Z H00Z 107.7 . . ?
C00O C010 C00T 112.20(12) . . ?
C00O C010 H01A 109.2 . . ?
C00O C010 H01B 109.2 . . ?
C00T C010 H01A 109.2 . . ?
C00T C010 H01B 109.2 . . ?
H01A C010 H01B 107.9 . . ?
C00B C011 H01C 109.1 . . ?
C00B C011 H01D 109.1 . . ?
C00W C011 C00B 112.50(11) . . ?
C00W C011 H01C 109.1 . . ?
C00W C011 H01D 109.1 . . ?
H01C C011 H01D 107.8 . . ?
C00Q C012 C00R 110.94(13) . . ?
C00Q C012 C01O 127.09(13) . . ?
C01O C012 C00R 121.91(13) . . ?
C00K C013 H013 120.5 . . ?
C01V C013 C00K 119.01(17) . . ?
C01V C013 H013 120.5 . . ?
C00M C014 C01H 108.98(12) . . ?
C01Y C014 C00M 120.23(17) . . ?
C01Y C014 C01H 130.69(15) . . ?
C00Q C015 H01E 107.8 . . ?
C00Q C015 H01F 107.8 . . ?
C00Q C015 C01U 118.21(13) . . ?
H01E C015 H01F 107.1 . . ?
C01U C015 H01E 107.8 . . ?
C01U C015 H01F 107.8 . . ?
C00M C016 H016 120.3 . . ?
C00M C016 C01Q 119.33(15) . . ?
C01Q C016 H016 120.3 . . ?
H01Z C017 HC 107.5 . . ?
C01C C017 H01Z 108.5 . . ?
C01C C017 HC 108.5 . . ?
C01C C017 C01N 115.03(12) . . ?
C01N C017 H01Z 108.5 . . ?
C01N C017 HC 108.5 . . ?
C00I C018 H01 108.1 . . ?
C00I C018 HD 108.1 . . ?
H01 C018 HD 107.3 . . ?
C01C C018 C00I 116.95(11) . . ?
C01C C018 H01 108.1 . . ?
C01C C018 HD 108.1 . . ?
C00X C019 H01I 107.7 . . ?
C00X C019 H01J 107.7 . . ?
C00X C019 H01G 112.3 . . ?
C00X C019 H01H 112.3 . . ?
C00X C019 C5 97.2(4) . . ?
H01I C019 H01J 107.1 . . ?
H01I C019 H01G 77.9 . . ?
H01I C019 H01H 38.3 . . ?
H01J C019 H01G 29.8 . . ?
H01J C019 H01H 133.5 . . ?
H01G C019 H01H 109.9 . . ?
C01W C019 C00X 118.29(13) . . ?
C01W C019 H01I 107.7 . . ?
C01W C019 H01J 107.7 . . ?
C01W C019 H01G 123.4 . . ?
C01W C019 H01H 72.7 . . ?
C01W C019 C5 40.0(5) . . ?
C5 C019 H01I 147.2 . . ?
C5 C019 H01J 84.4 . . ?
C5 C019 H01G 112.3 . . ?
C5 C019 H01H 112.3 . . ?
C00H C01A H5 108.5 . . ?
C00H C01A HE 108.5 . . ?
C00H C01A C01J 115.14(11) . . ?
H5 C01A HE 107.5 . . ?
C01J C01A H5 108.5 . . ?
C01J C01A HE 108.5 . . ?
C00U C01B H01K 119.6 . . ?
C01D C01B C00U 120.87(15) . . ?
C01D C01B H01K 119.6 . . ?
C017 C01C C018 116.33(12) . . ?
C017 C01C H6 108.2 . . ?
C017 C01C HF 108.2 . . ?
C018 C01C H6 108.2 . . ?
C018 C01C HF 108.2 . . ?
H6 C01C HF 107.4 . . ?
C00Y C01D C01B 120.91(13) . . ?
C00Y C01D H01L 119.5 . . ?
C01B C01D H01L 119.5 . . ?
C00E C01E H01M 120.5 . . ?
C01P C01E C00E 119.08(14) . . ?
C01P C01E H01M 120.5 . . ?
C00N C01F HG 107.8 . . ?
C00N C01F HH 107.8 . . ?
C00N C01F H7 111.9 . . ?
C00N C01F HI 111.9 . . ?
C00N C01F C01T 117.91(12) . . ?
C00N C01F C6 99.5(5) . . ?
HG C01F HH 107.2 . . ?
HG C01F H7 36.6 . . ?
HG C01F HI 136.6 . . ?
HH C01F H7 71.4 . . ?
HH C01F HI 44.0 . . ?
H7 C01F HI 109.6 . . ?
C01T C01F HG 107.8 . . ?
C01T C01F HH 107.8 . . ?
C01T C01F H7 127.0 . . ?
C01T C01F HI 67.7 . . ?
C01T C01F C6 44.2(6) . . ?
C6 C01F HG 77.2 . . ?
C6 C01F HH 149.0 . . ?
C6 C01F H7 111.9 . . ?
C6 C01F HI 111.9 . . ?
C00K C01H C014 108.55(12) . . ?
C01S C01H C00K 120.36(18) . . ?
C01S C01H C014 131.01(16) . . ?
C00J C01I H01N 119.6 . . ?
C01P C01I C00J 120.82(15) . . ?
C01P C01I H01N 119.6 . . ?
C01A C01J H8 108.4 . . ?
C01A C01J HJ 108.4 . . ?
H8 C01J HJ 107.5 . . ?
C01N C01J C01A 115.36(13) . . ?
C01N C01J H8 108.4 . . ?
C01N C01J HJ 108.4 . . ?
C001 B01K C002 124.64(11) . . ?
C001 B01K C00F 119.06(10) . . ?
C002 B01K C00F 116.27(10) . . ?
C005 B01L C009 120.23(10) . . ?
C005 B01L C00B 124.00(11) . . ?
C00B B01L C009 115.67(11) . . ?
C008 C01M H9 108.5 . . ?
C008 C01M HK 108.5 . . ?
H9 C01M HK 107.5 . . ?
C01T C01M C008 115.06(17) . . ?
C01T C01M H9 108.5 . . ?
C01T C01M HK 108.5 . . ?
C6 C01M C008 141.4(7) . . ?
C6 C01M H9 56.4 . . ?
C6 C01M HK 110.0 . . ?
C6 C01M C01T 53.9(10) . . ?
C7 C01M C008 75.2(10) . . ?
C7 C01M H9 155.9 . . ?
C7 C01M HK 93.1 . . ?
C7 C01M C01T 51.5(11) . . ?
C7 C01M C6 105.4(14) . . ?
C017 C01N H10 108.6 . . ?
C017 C01N HL 108.6 . . ?
C01J C01N C017 114.64(12) . . ?
C01J C01N H10 108.6 . . ?
C01J C01N HL 108.6 . . ?
H10 C01N HL 107.6 . . ?
C012 C01O H01O 108.6 . . ?
C012 C01O H01P 108.6 . . ?
C012 C01O C020 114.80(13) . . ?
H01O C01O H01P 107.5 . . ?
C020 C01O H01O 108.6 . . ?
C020 C01O H01P 108.6 . . ?
C01E C01P C01I 120.68(14) . . ?
C01E C01P H01Q 119.7 . . ?
C01I C01P H01Q 119.7 . . ?
C016 C01Q H11 119.8 . . ?
C01R C01Q C016 120.45(18) . . ?
C01R C01Q H11 119.8 . . ?
C01Q C01R H12 119.5 . . ?
C01Y C01R C01Q 120.95(15) . . ?
C01Y C01R H12 119.5 . . ?
C01H C01S H13 120.6 . . ?
C01X C01S C01H 118.86(18) . . ?
C01X C01S H13 120.6 . . ?
C01F C01T C01M 115.29(16) . . ?
C01F C01T H14 108.5 . . ?
C01F C01T HM 108.5 . . ?
C01M C01T H14 108.5 . . ?
C01M C01T HM 108.5 . . ?
H14 C01T HM 107.5 . . ?
C6 C01T C01F 77.4(6) . . ?
C6 C01T C01M 44.3(6) . . ?
C6 C01T H14 101.7 . . ?
C6 C01T HM 146.1 . . ?
C7 C01T C01F 139.5(8) . . ?
C7 C01T C01M 32.4(11) . . ?
C7 C01T H14 106.9 . . ?
C7 C01T HM 78.6 . . ?
C7 C01T C6 76.7(12) . . ?
C015 C01U H01T 108.5 . . ?
C015 C01U H01U 108.5 . . ?
C015 C01U H01R 106.3 . . ?
C015 C01U H01S 106.3 . . ?
C015 C01U C021 115.05(14) . . ?
H01T C01U H01U 107.5 . . ?
H01T C01U H01R 142.7 . . ?
H01T C01U H01S 50.8 . . ?
H01U C01U H01R 47.6 . . ?
H01U C01U H01S 60.0 . . ?
H01R C01U H01S 106.4 . . ?
C021 C01U H01T 108.5 . . ?
C021 C01U H01U 108.5 . . ?
C021 C01U H01R 67.0 . . ?
C021 C01U H01S 138.4 . . ?
C1 C01U C015 124.1(3) . . ?
C1 C01U H01T 63.5 . . ?
C1 C01U H01U 127.1 . . ?
C1 C01U H01R 106.3 . . ?
C1 C01U H01S 106.3 . . ?
C1 C01U C021 45.3(3) . . ?
C013 C01V H15 119.6 . . ?
C01X C01V C013 120.8(2) . . ?
C01X C01V H15 119.6 . . ?
C019 C01W H01V 108.8 . . ?
C019 C01W H01W 108.8 . . ?
C019 C01W C01Z 113.60(15) . . ?
C019 C01W C4 133.6(4) . . ?
H01V C01W H01W 107.7 . . ?
C01Z C01W H01V 108.8 . . ?
C01Z C01W H01W 108.8 . . ?
C01Z C01W C4 38.1(5) . . ?
C4 C01W H01V 115.2 . . ?
C4 C01W H01W 71.3 . . ?
C5 C01W C019 85.7(7) . . ?
C5 C01W H01V 113.7 . . ?
C5 C01W H01W 128.5 . . ?
C5 C01W C01Z 29.0(6) . . ?
C5 C01W C4 64.2(8) . . ?
C01S C01X H16 119.5 . . ?
C01V C01X C01S 120.92(15) . . ?
C01V C01X H16 119.5 . . ?
C014 C01Y H17 120.3 . . ?
C01R C01Y C014 119.34(17) . . ?
C01R C01Y H17 120.3 . . ?
C01W C01Z H01X 108.7 . . ?
C01W C01Z H01Y 108.7 . . ?
C01W C01Z C020 114.39(16) . . ?
H01X C01Z H01Y 107.6 . . ?
C020 C01Z H01X 108.7 . . ?
C020 C01Z H01Y 108.7 . . ?
C4 C01Z C01W 77.2(6) . . ?
C4 C01Z H01X 148.9 . . ?
C4 C01Z H01Y 98.7 . . ?
C4 C01Z C020 45.3(6) . . ?
C5 C01Z C01W 49.2(12) . . ?
C5 C01Z H01X 59.4 . . ?
C5 C01Z H01Y 122.4 . . ?
C5 C01Z C020 128.9(8) . . ?
C5 C01Z C4 118.7(12) . . ?
C01O C020 C01Z 115.98(15) . . ?
C01O C020 H02C 108.3 . . ?
C01O C020 H02D 108.3 . . ?
C01O C020 H02A 107.9 . . ?
C01O C020 H02B 107.9 . . ?
C01Z C020 H02C 108.3 . . ?
C01Z C020 H02D 108.3 . . ?
C01Z C020 H02A 70.0 . . ?
C01Z C020 H02B 134.8 . . ?
H02C C020 H02D 107.4 . . ?
H02C C020 H02A 139.8 . . ?
H02C C020 H02B 44.3 . . ?
H02D C020 H02A 43.6 . . ?
H02D C020 H02B 65.6 . . ?
H02A C020 H02B 107.2 . . ?
C4 C020 C01O 117.7(5) . . ?
C4 C020 C01Z 41.1(7) . . ?
C4 C020 H02C 69.2 . . ?
C4 C020 H02D 132.6 . . ?
C4 C020 H02A 107.9 . . ?
C4 C020 H02B 107.9 . . ?
C01U C021 H02E 108.5 . . ?
C01U C021 H02F 108.5 . . ?
H02E C021 H02F 107.5 . . ?
C022 C021 C01U 115.23(16) . . ?
C022 C021 H02E 108.5 . . ?
C022 C021 H02F 108.5 . . ?
C1 C021 C01U 56.9(4) . . ?
C1 C021 H02E 150.6 . . ?
C1 C021 H02F 101.6 . . ?
C1 C021 C022 64.9(4) . . ?
C3 C021 C01U 133.6(4) . . ?
C3 C021 H02E 78.2 . . ?
C3 C021 H02F 113.0 . . ?
C3 C021 C022 31.0(5) . . ?
C3 C021 C1 94.4(6) . . ?
C021 C022 H02G 108.9 . . ?
C021 C022 H02H 108.9 . . ?
H02G C022 H02H 107.7 . . ?
C2 C022 C021 113.33(17) . . ?
C2 C022 H02G 108.9 . . ?
C2 C022 H02H 108.9 . . ?
C1 C022 C021 45.6(3) . . ?
C1 C022 H02G 118.8 . . ?
C1 C022 H02H 63.5 . . ?
C1 C022 C2 131.8(3) . . ?
C3 C022 C021 30.7(5) . . ?
C3 C022 H02G 104.3 . . ?
C3 C022 H02H 136.1 . . ?
C3 C022 C2 87.5(5) . . ?
C3 C022 C1 75.2(6) . . ?
C005 C2 H2BC 107.8 . . ?
C005 C2 H2BD 107.8 . . ?
C005 C2 H2AA 110.8 . . ?
C005 C2 H2AB 110.8 . . ?
C005 C2 C3 104.9(2) . . ?
C022 C2 C005 118.03(15) . . ?
C022 C2 H2BC 107.8 . . ?
C022 C2 H2BD 107.8 . . ?
C022 C2 H2AA 123.3 . . ?
C022 C2 H2AB 79.5 . . ?
C022 C2 C3 31.3(2) . . ?
H2BC C2 H2BD 107.1 . . ?
H2BC C2 H2AA 81.5 . . ?
H2BC C2 H2AB 31.6 . . ?
H2BD C2 H2AA 26.5 . . ?
H2BD C2 H2AB 130.8 . . ?
H2AA C2 H2AB 108.9 . . ?
C3 C2 H2BC 137.9 . . ?
C3 C2 H2BD 87.0 . . ?
C3 C2 H2AA 110.8 . . ?
C3 C2 H2AB 110.8 . . ?
C01U C1 C022 136.2(4) . . ?
C01U C1 H1A 110.6 . . ?
C01U C1 H1B 110.6 . . ?
C01U C1 C3 105.6(5) . . ?
C021 C1 C01U 77.8(4) . . ?
C021 C1 C022 69.5(4) . . ?
C021 C1 H1A 142.8 . . ?
C021 C1 H1B 101.0 . . ?
C021 C1 C3 35.6(3) . . ?
C022 C1 H1A 81.9 . . ?
C022 C1 H1B 103.8 . . ?
C022 C1 C3 34.7(3) . . ?
H1A C1 H1B 108.7 . . ?
C3 C1 H1A 110.6 . . ?
C3 C1 H1B 110.6 . . ?
C021 C3 C022 118.4(9) . . ?
C021 C3 C2 152.1(6) . . ?
C021 C3 C1 50.0(5) . . ?
C021 C3 H3A 98.9 . . ?
C021 C3 H3B 65.3 . . ?
C022 C3 C2 61.2(5) . . ?
C022 C3 C1 70.1(6) . . ?
C022 C3 H3A 85.9 . . ?
C022 C3 H3B 165.7 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C1 C3 C2 114.5(5) . . ?
C1 C3 H3A 108.6 . . ?
C1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C01W C4 H4A 73.5 . . ?
C01W C4 H4B 104.4 . . ?
C01Z C4 C01W 64.7(6) . . ?
C01Z C4 C020 93.5(10) . . ?
C01Z C4 H4A 135.9 . . ?
C01Z C4 H4B 94.8 . . ?
C01Z C4 C5 25.2(5) . . ?
C020 C4 C01W 140.0(10) . . ?
C020 C4 H4A 110.8 . . ?
C020 C4 H4B 110.8 . . ?
C020 C4 C5 104.7(11) . . ?
H4A C4 H4B 108.9 . . ?
C5 C4 C01W 43.2(6) . . ?
C5 C4 H4A 110.8 . . ?
C5 C4 H4B 110.8 . . ?
C019 C5 H5A 108.1 . . ?
C019 C5 H5B 108.1 . . ?
C01W C5 C019 54.3(4) . . ?
C01W C5 C4 72.6(9) . . ?
C01W C5 H5A 94.8 . . ?
C01W C5 H5B 156.0 . . ?
C01Z C5 C019 152.5(15) . . ?
C01Z C5 C01W 101.8(16) . . ?
C01Z C5 C4 36.0(9) . . ?
C01Z C5 H5A 85.2 . . ?
C01Z C5 H5B 89.7 . . ?
C4 C5 C019 116.7(8) . . ?
C4 C5 H5A 108.1 . . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C01F C6 H6A 111.2 . . ?
C01F C6 H6B 111.2 . . ?
C01M C6 C01F 130.3(13) . . ?
C01M C6 C01T 81.8(11) . . ?
C01M C6 H6A 106.6 . . ?
C01M C6 H6B 84.6 . . ?
C01M C6 C7 31.5(8) . . ?
C01T C6 C01F 58.4(6) . . ?
C01T C6 H6A 104.9 . . ?
C01T C6 H6B 145.8 . . ?
C01T C6 C7 50.3(10) . . ?
H6A C6 H6B 109.1 . . ?
C7 C6 C01F 103.0(12) . . ?
C7 C6 H6A 111.2 . . ?
C7 C6 H6B 111.2 . . ?
C008 C7 H7A 110.3 . . ?
C008 C7 H7B 110.3 . . ?
C01M C7 C008 73.7(11) . . ?
C01M C7 C01T 96.2(16) . . ?
C01M C7 C6 43.2(11) . . ?
C01M C7 H7A 98.0 . . ?
C01M C7 H7B 149.0 . . ?
C01T C7 C008 139.9(12) . . ?
C01T C7 C6 53.0(9) . . ?
C01T C7 H7A 109.5 . . ?
C01T C7 H7B 60.3 . . ?
C6 C7 C008 107.3(13) . . ?
C6 C7 H7A 110.3 . . ?
C6 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
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
C001 H001 1.0000 . ?
C001 C008 1.5498(17) . ?
C001 C00C 1.5468(16) . ?
C001 B01K 1.5813(16) . ?
C002 H002 1.0000 . ?
C002 C003 1.5415(17) . ?
C002 C00P 1.5345(17) . ?
C002 B01K 1.5839(18) . ?
C003 H00K 0.9900 . ?
C003 H00M 0.9900 . ?
C003 C006 1.5255(17) . ?
C004 C009 1.5319(17) . ?
C004 C00E 1.4058(17) . ?
C004 C00J 1.3918(19) . ?
C005 H005 1.0000 . ?
C005 C00L 1.5479(17) . ?
C005 B01L 1.5696(18) . ?
C005 C2 1.5528(18) . ?
C006 H00N 0.9900 . ?
C006 H00O 0.9900 . ?
C006 C007 1.5229(17) . ?
C007 H00P 0.9900 . ?
C007 H00Q 0.9900 . ?
C007 C00F 1.5490(16) . ?
C008 H00V 0.9900 . ?
C008 H00W 0.9900 . ?
C008 H00S 0.9900 . ?
C008 H00T 0.9900 . ?
C008 C01M 1.547(2) . ?
C008 C7 1.559(14) . ?
C009 C00A 1.5155(16) . ?
C009 C00T 1.5436(17) . ?
C009 B01L 1.6179(18) . ?
C00A C00D 1.3995(18) . ?
C00A C00U 1.3901(19) . ?
C00B H00B 1.0000 . ?
C00B C00O 1.544(2) . ?
C00B C011 1.5337(19) . ?
C00B B01L 1.5846(17) . ?
C00C H00X 1.0000 . ?
C00C C00G 1.5398(17) . ?
C00C C00S 1.5205(17) . ?
C00D C00E 1.453(2) . ?
C00D C00Y 1.3914(18) . ?
C00E C01E 1.395(2) . ?
C00F C00K 1.5144(18) . ?
C00F C00M 1.5351(18) . ?
C00F B01K 1.6158(17) . ?
C00G H00 1.0000 . ?
C00G C00I 1.5383(18) . ?
C00G C00V 1.5298(18) . ?
C00H C00I 1.5116(18) . ?
C00H C00S 1.3400(18) . ?
C00H C01A 1.5053(18) . ?
C00I H1 1.0000 . ?
C00I C018 1.5353(19) . ?
C00J H00J 0.9500 . ?
C00J C01I 1.388(2) . ?
C00K C013 1.393(2) . ?
C00K C01H 1.401(2) . ?
C00L H00L 1.0000 . ?
C00L C00Q 1.523(2) . ?
C00L C00Z 1.5425(17) . ?
C00M C014 1.4086(19) . ?
C00M C016 1.395(2) . ?
C00N H2 0.9900 . ?
C00N H 0.9900 . ?
C00N C00S 1.5053(18) . ?
C00N C01F 1.542(2) . ?
C00O H00A 0.9900 . ?
C00O H00C 0.9900 . ?
C00O C010 1.521(2) . ?
C00P H3 0.9900 . ?
C00P HA 0.9900 . ?
C00P C00V 1.530(2) . ?
C00Q C012 1.341(2) . ?
C00Q C015 1.5055(18) . ?
C00R H00R 1.0000 . ?
C00R C00X 1.5287(19) . ?
C00R C00Z 1.536(2) . ?
C00R C012 1.5112(19) . ?
C00T H00D 0.9900 . ?
C00T H00E 0.9900 . ?
C00T C010 1.5280(19) . ?
C00U H00U 0.9500 . ?
C00U C01B 1.392(2) . ?
C00V H4 0.9900 . ?
C00V HB 0.9900 . ?
C00W H00F 0.9900 . ?
C00W H00G 0.9900 . ?
C00W C00Z 1.5292(19) . ?
C00W C011 1.528(2) . ?
C00X H00H 0.9900 . ?
C00X H00I 0.9900 . ?
C00X C019 1.5295(19) . ?
C00Y H00Y 0.9500 . ?
C00Y C01D 1.381(2) . ?
C00Z H00Z 1.0000 . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C012 C01O 1.505(2) . ?
C013 H013 0.9500 . ?
C013 C01V 1.393(2) . ?
C014 C01H 1.455(3) . ?
C014 C01Y 1.397(2) . ?
C015 H01E 0.9900 . ?
C015 H01F 0.9900 . ?
C015 C01U 1.532(2) . ?
C016 H016 0.9500 . ?
C016 C01Q 1.395(2) . ?
C017 H01Z 0.9900 . ?
C017 HC 0.9900 . ?
C017 C01C 1.520(2) . ?
C017 C01N 1.535(2) . ?
C018 H01 0.9900 . ?
C018 HD 0.9900 . ?
C018 C01C 1.531(2) . ?
C019 H01I 0.9900 . ?
C019 H01J 0.9900 . ?
C019 H01G 0.9900 . ?
C019 H01H 0.9900 . ?
C019 C01W 1.500(2) . ?
C019 C5 1.841(11) . ?
C01A H5 0.9900 . ?
C01A HE 0.9900 . ?
C01A C01J 1.532(2) . ?
C01B H01K 0.9500 . ?
C01B C01D 1.386(3) . ?
C01C H6 0.9900 . ?
C01C HF 0.9900 . ?
C01D H01L 0.9500 . ?
C01E H01M 0.9500 . ?
C01E C01P 1.378(3) . ?
C01F HG 0.9900 . ?
C01F HH 0.9900 . ?
C01F H7 0.9900 . ?
C01F HI 0.9900 . ?
C01F C01T 1.542(2) . ?
C01F C6 1.766(15) . ?
C01H C01S 1.400(2) . ?
C01I H01N 0.9500 . ?
C01I C01P 1.382(3) . ?
C01J H8 0.9900 . ?
C01J HJ 0.9900 . ?
C01J C01N 1.529(2) . ?
C01M H9 0.9900 . ?
C01M HK 0.9900 . ?
C01M C01T 1.546(3) . ?
C01M C6 1.091(13) . ?
C01M C7 0.83(2) . ?
C01N H10 0.9900 . ?
C01N HL 0.9900 . ?
C01O H01O 0.9900 . ?
C01O H01P 0.9900 . ?
C01O C020 1.539(3) . ?
C01P H01Q 0.9500 . ?
C01Q H11 0.9500 . ?
C01Q C01R 1.387(3) . ?
C01R H12 0.9500 . ?
C01R C01Y 1.378(3) . ?
C01S H13 0.9500 . ?
C01S C01X 1.384(3) . ?
C01T H14 0.9900 . ?
C01T HM 0.9900 . ?
C01T C6 1.263(19) . ?
C01T C7 1.216(15) . ?
C01U H01T 0.9900 . ?
C01U H01U 0.9900 . ?
C01U H01R 0.9900 . ?
C01U H01S 0.9900 . ?
C01U C021 1.607(3) . ?
C01U C1 1.377(7) . ?
C01V H15 0.9500 . ?
C01V C01X 1.382(3) . ?
C01W H01V 0.9900 . ?
C01W H01W 0.9900 . ?
C01W C01Z 1.533(3) . ?
C01W C4 1.655(11) . ?
C01W C5 1.187(14) . ?
C01X H16 0.9500 . ?
C01Y H17 0.9500 . ?
C01Z H01X 0.9900 . ?
C01Z H01Y 0.9900 . ?
C01Z C020 1.589(3) . ?
C01Z C4 1.048(13) . ?
C01Z C5 0.759(12) . ?
C020 H02C 0.9900 . ?
C020 H02D 0.9900 . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C4 1.133(11) . ?
C021 H02E 0.9900 . ?
C021 H02F 0.9900 . ?
C021 C022 1.534(4) . ?
C021 C1 1.170(6) . ?
C021 C3 0.889(7) . ?
C022 H02G 0.9900 . ?
C022 H02H 0.9900 . ?
C022 C2 1.513(2) . ?
C022 C1 1.482(7) . ?
C022 C3 0.897(7) . ?
C2 H2BC 0.9900 . ?
C2 H2BD 0.9900 . ?
C2 H2AA 0.9900 . ?
C2 H2AB 0.9900 . ?
C2 C3 1.726(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C3 1.523(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.561(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.54(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C001 C008 C01M C01T -69.8(2) . . . . ?
C001 C008 C01M C6 -7.0(16) . . . . ?
C001 C008 C01M C7 -103.2(11) . . . . ?
C001 C008 C7 C01M 92.8(11) . . . . ?
C001 C008 C7 C01T 13(3) . . . . ?
C001 C008 C7 C6 65.4(14) . . . . ?
C001 C00C C00G C00I 150.50(10) . . . . ?
C001 C00C C00G C00V -83.38(13) . . . . ?
C001 C00C C00S C00H -140.45(11) . . . . ?
C001 C00C C00S C00N 37.46(16) . . . . ?
C002 C003 C006 C007 -64.31(14) . . . . ?
C002 C00P C00V C00G 48.30(15) . . . . ?
C003 C002 C00P C00V 158.57(11) . . . . ?
C003 C002 B01K C001 133.89(12) . . . . ?
C003 C002 B01K C00F -44.53(14) . . . . ?
C003 C006 C007 C00F 51.06(14) . . . . ?
C004 C009 C00A C00D 7.55(12) . . . . ?
C004 C009 C00A C00U -172.48(12) . . . . ?
C004 C009 C00T C010 -78.79(14) . . . . ?
C004 C009 B01L C005 -94.58(12) . . . . ?
C004 C009 B01L C00B 88.75(12) . . . . ?
C004 C00E C01E C01P -1.1(2) . . . . ?
C004 C00J C01I C01P -1.0(2) . . . . ?
C005 C00L C00Q C012 142.00(12) . . . . ?
C005 C00L C00Q C015 -36.60(17) . . . . ?
C005 C00L C00Z C00R -152.53(11) . . . . ?
C005 C00L C00Z C00W 81.64(14) . . . . ?
C005 C2 C3 C021 23.2(17) . . . . ?
C005 C2 C3 C022 120.0(4) . . . . ?
C005 C2 C3 C1 72.6(5) . . . . ?
C006 C007 C00F C00K -165.60(10) . . . . ?
C006 C007 C00F C00M 79.51(13) . . . . ?
C006 C007 C00F B01K -35.25(15) . . . . ?
C007 C00F C00K C013 50.02(17) . . . . ?
C007 C00F C00K C01H -129.75(11) . . . . ?
C007 C00F C00M C014 126.32(11) . . . . ?
C007 C00F C00M C016 -54.51(18) . . . . ?
C007 C00F B01K C001 -145.39(11) . . . . ?
C007 C00F B01K C002 33.12(15) . . . . ?
C008 C001 C00C C00G 138.86(11) . . . . ?
C008 C001 C00C C00S -102.92(12) . . . . ?
C008 C001 B01K C002 -90.40(14) . . . . ?
C008 C001 B01K C00F 87.99(13) . . . . ?
C008 C01M C01T C01F 102.75(19) . . . . ?
C008 C01M C01T C6 136.6(9) . . . . ?
C008 C01M C01T C7 -42.9(12) . . . . ?
C008 C01M C6 C01F -51(2) . . . . ?
C008 C01M C6 C01T -85.8(14) . . . . ?
C008 C01M C6 C7 -85.4(16) . . . . ?
C008 C01M C7 C01T 140.4(10) . . . . ?
C008 C01M C7 C6 140.0(8) . . . . ?
C009 C004 C00E C00D 4.74(13) . . . . ?
C009 C004 C00E C01E 179.72(11) . . . . ?
C009 C004 C00J C01I -178.64(13) . . . . ?
C009 C00A C00D C00E -5.22(13) . . . . ?
C009 C00A C00D C00Y 177.77(11) . . . . ?
C009 C00A C00U C01B -178.79(12) . . . . ?
C009 C00T C010 C00O -50.88(17) . . . . ?
C00A C009 C00T C010 165.60(11) . . . . ?
C00A C009 B01L C005 11.77(16) . . . . ?
C00A C009 B01L C00B -164.90(11) . . . . ?
C00A C00D C00E C004 0.25(14) . . . . ?
C00A C00D C00E C01E -174.10(13) . . . . ?
C00A C00D C00Y C01D 1.68(19) . . . . ?
C00A C00U C01B C01D 0.3(2) . . . . ?
C00B C00O C010 C00T 65.34(16) . . . . ?
C00C C001 C008 C01M 74.48(16) . . . . ?
C00C C001 C008 C7 39.7(10) . . . . ?
C00C C001 B01K C002 36.32(17) . . . . ?
C00C C001 B01K C00F -145.30(11) . . . . ?
C00C C00G C00I C00H -26.98(12) . . . . ?
C00C C00G C00I C018 -155.87(11) . . . . ?
C00C C00G C00V C00P 47.20(15) . . . . ?
C00D C00A C00U C01B 1.18(19) . . . . ?
C00D C00E C01E C01P 172.64(14) . . . . ?
C00D C00Y C01D C01B -0.2(2) . . . . ?
C00E C004 C009 C00A -7.33(12) . . . . ?
C00E C004 C009 C00T -128.85(11) . . . . ?
C00E C004 C009 B01L 108.71(11) . . . . ?
C00E C004 C00J C01I 1.21(19) . . . . ?
C00E C00D C00Y C01D -174.59(13) . . . . ?
C00E C01E C01P C01I 1.4(2) . . . . ?
C00F C00K C013 C01V 177.86(12) . . . . ?
C00F C00K C01H C014 4.81(14) . . . . ?
C00F C00K C01H C01S -178.03(11) . . . . ?
C00F C00M C014 C01H -3.30(14) . . . . ?
C00F C00M C014 C01Y 179.90(11) . . . . ?
C00F C00M C016 C01Q 179.30(12) . . . . ?
C00G C00C C00S C00H -15.47(13) . . . . ?
C00G C00C C00S C00N 162.44(11) . . . . ?
C00G C00I C018 C01C 53.89(17) . . . . ?
C00H C00I C018 C01C -67.33(16) . . . . ?
C00H C01A C01J C01N -67.11(17) . . . . ?
C00I C00G C00V C00P 167.93(11) . . . . ?
C00I C00H C00S C00C -1.95(15) . . . . ?
C00I C00H C00S C00N -179.74(12) . . . . ?
C00I C00H C01A C01J 98.39(15) . . . . ?
C00I C018 C01C C017 56.00(18) . . . . ?
C00J C004 C009 C00A 172.53(13) . . . . ?
C00J C004 C009 C00T 51.00(18) . . . . ?
C00J C004 C009 B01L -71.44(15) . . . . ?
C00J C004 C00E C00D -175.14(11) . . . . ?
C00J C004 C00E C01E -0.15(18) . . . . ?
C00J C01I C01P C01E -0.3(2) . . . . ?
C00K C00F C00M C014 5.75(12) . . . . ?
C00K C00F C00M C016 -175.08(12) . . . . ?
C00K C00F B01K C001 -16.12(16) . . . . ?
C00K C00F B01K C002 162.40(11) . . . . ?
C00K C013 C01V C01X 1.1(2) . . . . ?
C00K C01H C01S C01X -0.6(2) . . . . ?
C00L C005 B01L C009 141.95(11) . . . . ?
C00L C005 B01L C00B -41.68(17) . . . . ?
C00L C005 C2 C022 -47.06(19) . . . . ?
C00L C005 C2 C3 -77.7(3) . . . . ?
C00L C00Q C012 C00R 1.23(15) . . . . ?
C00L C00Q C012 C01O 178.52(14) . . . . ?
C00L C00Q C015 C01U -54.99(19) . . . . ?
C00M C00F C00K C013 173.39(12) . . . . ?
C00M C00F C00K C01H -6.38(13) . . . . ?
C00M C00F B01K C001 90.88(12) . . . . ?
C00M C00F B01K C002 -90.60(12) . . . . ?
C00M C014 C01H C00K -0.89(14) . . . . ?
C00M C014 C01H C01S -177.63(13) . . . . ?
C00M C014 C01Y C01R 0.5(2) . . . . ?
C00M C016 C01Q C01R 1.5(2) . . . . ?
C00N C01F C01T C01M -50.4(2) . . . . ?
C00N C01F C01T C6 -73.9(6) . . . . ?
C00N C01F C01T C7 -22.7(16) . . . . ?
C00N C01F C6 C01M 78.5(15) . . . . ?
C00N C01F C6 C01T 120.6(4) . . . . ?
C00N C01F C6 C7 96.3(9) . . . . ?
C00O C00B C011 C00W -162.32(12) . . . . ?
C00O C00B B01L C005 -128.59(13) . . . . ?
C00O C00B B01L C009 47.93(14) . . . . ?
C00P C002 C003 C006 -170.80(11) . . . . ?
C00P C002 B01K C001 4.74(18) . . . . ?
C00P C002 B01K C00F -173.68(11) . . . . ?
C00Q C00L C00Z C00R -28.45(12) . . . . ?
C00Q C00L C00Z C00W -154.28(11) . . . . ?
C00Q C012 C01O C020 83.8(2) . . . . ?
C00Q C015 C01U C021 83.85(19) . . . . ?
C00Q C015 C01U C1 32.2(4) . . . . ?
C00R C00X C019 C01W -53.04(19) . . . . ?
C00R C00X C019 C5 -89.0(5) . . . . ?
C00R C012 C01O C020 -99.22(17) . . . . ?
C00S C00C C00G C00I 25.95(12) . . . . ?
C00S C00C C00G C00V 152.07(10) . . . . ?
C00S C00H C00I C00G 18.53(14) . . . . ?
C00S C00H C00I C018 146.29(12) . . . . ?
C00S C00H C01A C01J -85.27(17) . . . . ?
C00S C00N C01F C01T -55.04(19) . . . . ?
C00S C00N C01F C6 -97.8(5) . . . . ?
C00T C009 C00A C00D 132.14(11) . . . . ?
C00T C009 C00A C00U -47.89(17) . . . . ?
C00T C009 B01L C005 141.16(12) . . . . ?
C00T C009 B01L C00B -35.50(15) . . . . ?
C00U C00A C00D C00E 174.80(11) . . . . ?
C00U C00A C00D C00Y -2.20(18) . . . . ?
C00U C01B C01D C00Y -0.8(2) . . . . ?
C00V C00G C00I C00H -152.95(11) . . . . ?
C00V C00G C00I C018 78.17(15) . . . . ?
C00X C00R C00Z C00L 158.61(11) . . . . ?
C00X C00R C00Z C00W -74.99(15) . . . . ?
C00X C00R C012 C00Q -148.83(12) . . . . ?
C00X C00R C012 C01O 33.72(19) . . . . ?
C00X C019 C01W C01Z -57.2(2) . . . . ?
C00X C019 C01W C4 -17.5(7) . . . . ?
C00X C019 C01W C5 -65.1(5) . . . . ?
C00X C019 C5 C01W 126.4(4) . . . . ?
C00X C019 C5 C01Z 93(3) . . . . ?
C00X C019 C5 C4 87.0(8) . . . . ?
C00Y C00D C00E C004 176.87(12) . . . . ?
C00Y C00D C00E C01E 2.5(2) . . . . ?
C00Z C00L C00Q C012 17.53(14) . . . . ?
C00Z C00L C00Q C015 -161.07(12) . . . . ?
C00Z C00R C00X C019 -52.88(17) . . . . ?
C00Z C00R C012 C00Q -19.57(14) . . . . ?
C00Z C00R C012 C01O 162.98(13) . . . . ?
C00Z C00W C011 C00B -48.01(16) . . . . ?
C011 C00B C00O C010 167.37(12) . . . . ?
C011 C00B B01L C005 0.75(18) . . . . ?
C011 C00B B01L C009 177.28(11) . . . . ?
C011 C00W C00Z C00L -46.07(16) . . . . ?
C011 C00W C00Z C00R -166.45(11) . . . . ?
C012 C00Q C015 C01U 126.63(17) . . . . ?
C012 C00R C00X C019 69.24(17) . . . . ?
C012 C00R C00Z C00L 29.26(12) . . . . ?
C012 C00R C00Z C00W 155.67(11) . . . . ?
C012 C01O C020 C01Z 67.35(19) . . . . ?
C012 C01O C020 C4 21.0(8) . . . . ?
C013 C00K C01H C014 -174.98(11) . . . . ?
C013 C00K C01H C01S 2.17(19) . . . . ?
C013 C01V C01X C01S 0.4(2) . . . . ?
C014 C00M C016 C01Q -1.60(18) . . . . ?
C014 C01H C01S C01X 175.78(14) . . . . ?
C015 C00Q C012 C00R 179.78(12) . . . . ?
C015 C00Q C012 C01O -2.9(2) . . . . ?
C015 C01U C021 C022 -84.31(19) . . . . ?
C015 C01U C021 C1 -114.0(3) . . . . ?
C015 C01U C021 C3 -53.7(8) . . . . ?
C015 C01U C1 C021 92.9(3) . . . . ?
C015 C01U C1 C022 50.8(7) . . . . ?
C015 C01U C1 C3 70.5(5) . . . . ?
C016 C00M C014 C01H 177.43(11) . . . . ?
C016 C00M C014 C01Y 0.62(18) . . . . ?
C016 C01Q C01R C01Y -0.4(2) . . . . ?
C019 C01W C01Z C020 104.88(19) . . . . ?
C019 C01W C01Z C4 131.5(6) . . . . ?
C019 C01W C01Z C5 -16.4(11) . . . . ?
C019 C01W C4 C01Z -71.5(7) . . . . ?
C019 C01W C4 C020 -8.7(19) . . . . ?
C019 C01W C4 C5 -54.8(8) . . . . ?
C019 C01W C5 C01Z 165.0(10) . . . . ?
C019 C01W C5 C4 143.6(5) . . . . ?
C01A C00H C00I C00G -164.65(11) . . . . ?
C01A C00H C00I C018 -36.88(17) . . . . ?
C01A C00H C00S C00C -178.63(12) . . . . ?
C01A C00H C00S C00N 3.6(2) . . . . ?
C01A C01J C01N C017 69.10(17) . . . . ?
C01C C017 C01N C01J -107.78(16) . . . . ?
C01F C00N C00S C00C 65.74(16) . . . . ?
C01F C00N C00S C00H -116.70(15) . . . . ?
C01F C01T C6 C01M 148.9(7) . . . . ?
C01F C01T C6 C7 148.6(7) . . . . ?
C01F C01T C7 C008 20(4) . . . . ?
C01F C01T C7 C01M -52(2) . . . . ?
C01F C01T C7 C6 -51.5(14) . . . . ?
C01F C6 C7 C008 -113.1(11) . . . . ?
C01F C6 C7 C01M -153.4(13) . . . . ?
C01F C6 C7 C01T 27.1(6) . . . . ?
C01H C00K C013 C01V -2.39(19) . . . . ?
C01H C014 C01Y C01R -175.54(14) . . . . ?
C01H C01S C01X C01V -0.6(2) . . . . ?
B01K C001 C008 C01M -155.71(14) . . . . ?
B01K C001 C008 C7 169.5(10) . . . . ?
B01K C001 C00C C00G 14.73(15) . . . . ?
B01K C001 C00C C00S 132.96(11) . . . . ?
B01K C002 C003 C006 59.43(13) . . . . ?
B01K C002 C00P C00V -74.67(14) . . . . ?
B01K C00F C00K C013 -80.61(16) . . . . ?
B01K C00F C00K C01H 99.62(12) . . . . ?
B01K C00F C00M C014 -110.90(11) . . . . ?
B01K C00F C00M C016 68.27(15) . . . . ?
B01L C005 C00L C00Q -129.15(11) . . . . ?
B01L C005 C00L C00Z -11.74(16) . . . . ?
B01L C005 C2 C022 -175.64(15) . . . . ?
B01L C005 C2 C3 153.7(3) . . . . ?
B01L C009 C00A C00D -97.51(12) . . . . ?
B01L C009 C00A C00U 82.47(16) . . . . ?
B01L C009 C00T C010 35.56(16) . . . . ?
B01L C00B C00O C010 -62.14(15) . . . . ?
B01L C00B C011 C00W 71.35(15) . . . . ?
C01M C008 C7 C01T -80(3) . . . . ?
C01M C008 C7 C6 -27.4(8) . . . . ?
C01M C01T C6 C01F -148.9(7) . . . . ?
C01M C01T C6 C7 -0.2(8) . . . . ?
C01M C01T C7 C008 72(2) . . . . ?
C01M C01T C7 C6 0.3(11) . . . . ?
C01M C6 C7 C008 40.3(9) . . . . ?
C01M C6 C7 C01T -179.5(16) . . . . ?
C01N C017 C01C C018 52.51(18) . . . . ?
C01O C020 C4 C01W 45.0(17) . . . . ?
C01O C020 C4 C01Z 98.6(7) . . . . ?
C01O C020 C4 C5 75.7(9) . . . . ?
C01Q C01R C01Y C014 -0.6(2) . . . . ?
C01T C01F C6 C01M -42.1(13) . . . . ?
C01T C01F C6 C7 -24.3(6) . . . . ?
C01T C01M C6 C01F 35.2(11) . . . . ?
C01T C01M C6 C7 0.4(12) . . . . ?
C01T C01M C7 C008 -140.4(10) . . . . ?
C01T C01M C7 C6 -0.4(13) . . . . ?
C01T C6 C7 C008 -140.2(13) . . . . ?
C01T C6 C7 C01M 179.5(16) . . . . ?
C01U C021 C022 C2 99.1(2) . . . . ?
C01U C021 C022 C1 -27.3(3) . . . . ?
C01U C021 C022 C3 134.2(8) . . . . ?
C01U C021 C1 C022 150.3(3) . . . . ?
C01U C021 C1 C3 140.9(5) . . . . ?
C01U C021 C3 C022 -63.6(10) . . . . ?
C01U C021 C3 C2 18(2) . . . . ?
C01U C021 C3 C1 -46.9(6) . . . . ?
C01U C1 C3 C021 39.8(5) . . . . ?
C01U C1 C3 C022 -155.8(5) . . . . ?
C01U C1 C3 C2 -112.5(5) . . . . ?
C01W C019 C5 C01Z -33(2) . . . . ?
C01W C019 C5 C4 -39.4(7) . . . . ?
C01W C01Z C020 C01O -65.4(2) . . . . ?
C01W C01Z C020 C4 37.8(8) . . . . ?
C01W C01Z C4 C020 -145.0(7) . . . . ?
C01W C01Z C4 C5 -27.4(12) . . . . ?
C01W C01Z C5 C019 27(2) . . . . ?
C01W C01Z C5 C4 36.3(13) . . . . ?
C01W C4 C5 C019 32.7(5) . . . . ?
C01W C4 C5 C01Z -142.6(15) . . . . ?
C01Y C014 C01H C00K 175.47(13) . . . . ?
C01Y C014 C01H C01S -1.3(2) . . . . ?
C01Z C01W C4 C020 62.7(14) . . . . ?
C01Z C01W C4 C5 16.6(7) . . . . ?
C01Z C01W C5 C019 -165.0(10) . . . . ?
C01Z C01W C5 C4 -21.4(8) . . . . ?
C01Z C020 C4 C01W -53.6(13) . . . . ?
C01Z C020 C4 C5 -23.0(5) . . . . ?
C01Z C4 C5 C019 175.3(17) . . . . ?
C01Z C4 C5 C01W 142.6(15) . . . . ?
C020 C01Z C4 C01W 145.0(7) . . . . ?
C020 C01Z C4 C5 117.7(12) . . . . ?
C020 C01Z C5 C019 -63(3) . . . . ?
C020 C01Z C5 C01W -90.3(12) . . . . ?
C020 C01Z C5 C4 -54.0(10) . . . . ?
C020 C4 C5 C019 -118.7(9) . . . . ?
C020 C4 C5 C01W -151.4(8) . . . . ?
C020 C4 C5 C01Z 66.0(13) . . . . ?
C021 C01U C1 C022 -42.1(5) . . . . ?
C021 C01U C1 C3 -22.4(3) . . . . ?
C021 C022 C2 C005 -54.5(2) . . . . ?
C021 C022 C2 C3 17.1(4) . . . . ?
C021 C022 C1 C01U 44.4(5) . . . . ?
C021 C022 C1 C3 9.7(4) . . . . ?
C021 C022 C3 C2 -148.1(7) . . . . ?
C021 C022 C3 C1 -13.6(6) . . . . ?
C021 C1 C3 C022 164.3(7) . . . . ?
C021 C1 C3 C2 -152.4(7) . . . . ?
C022 C021 C1 C01U -150.3(3) . . . . ?
C022 C021 C1 C3 -9.4(4) . . . . ?
C022 C021 C3 C2 81.2(16) . . . . ?
C022 C021 C3 C1 16.8(8) . . . . ?
C022 C2 C3 C021 -96.8(17) . . . . ?
C022 C2 C3 C1 -47.4(5) . . . . ?
C022 C1 C3 C021 -164.3(7) . . . . ?
C022 C1 C3 C2 43.3(4) . . . . ?
C2 C005 C00L C00Q 108.74(13) . . . . ?
C2 C005 C00L C00Z -133.85(12) . . . . ?
C2 C005 B01L C009 -92.03(13) . . . . ?
C2 C005 B01L C00B 84.35(14) . . . . ?
C2 C022 C1 C01U -38.0(8) . . . . ?
C2 C022 C1 C021 -82.4(4) . . . . ?
C2 C022 C1 C3 -72.8(5) . . . . ?
C2 C022 C3 C021 148.1(7) . . . . ?
C2 C022 C3 C1 134.6(3) . . . . ?
C1 C01U C021 C022 29.7(3) . . . . ?
C1 C01U C021 C3 60.4(8) . . . . ?
C1 C021 C022 C2 126.4(3) . . . . ?
C1 C021 C022 C3 161.5(8) . . . . ?
C1 C021 C3 C022 -16.8(8) . . . . ?
C1 C021 C3 C2 64.5(16) . . . . ?
C1 C022 C2 C005 -4.0(4) . . . . ?
C1 C022 C2 C3 67.5(6) . . . . ?
C1 C022 C3 C021 13.6(6) . . . . ?
C1 C022 C3 C2 -134.6(3) . . . . ?
C3 C021 C022 C2 -35.1(8) . . . . ?
C3 C021 C022 C1 -161.5(8) . . . . ?
C3 C021 C1 C01U -140.9(5) . . . . ?
C3 C021 C1 C022 9.4(4) . . . . ?
C3 C022 C2 C005 -71.6(4) . . . . ?
C3 C022 C1 C01U 34.7(7) . . . . ?
C3 C022 C1 C021 -9.7(4) . . . . ?
C4 C01W C01Z C020 -26.6(6) . . . . ?
C4 C01W C01Z C5 -147.8(12) . . . . ?
C4 C01W C5 C019 -143.6(5) . . . . ?
C4 C01W C5 C01Z 21.4(8) . . . . ?
C4 C01Z C020 C01O -103.2(8) . . . . ?
C4 C01Z C5 C019 -9(3) . . . . ?
C4 C01Z C5 C01W -36.3(13) . . . . ?
C5 C019 C01W C01Z 7.9(5) . . . . ?
C5 C019 C01W C4 47.6(8) . . . . ?
C5 C01W C01Z C020 121.2(11) . . . . ?
C5 C01W C01Z C4 147.8(12) . . . . ?
C5 C01W C4 C01Z -16.6(7) . . . . ?
C5 C01W C4 C020 46.1(15) . . . . ?
C5 C01Z C020 C01O -9.1(15) . . . . ?
C5 C01Z C020 C4 94.1(17) . . . . ?
C5 C01Z C4 C01W 27.4(12) . . . . ?
C5 C01Z C4 C020 -117.7(12) . . . . ?
C6 C01F C01T C01M 23.5(6) . . . . ?
C6 C01F C01T C7 51.3(17) . . . . ?
C6 C01M C01T C01F -33.9(9) . . . . ?
C6 C01M C01T C7 -179.6(15) . . . . ?
C6 C01M C7 C008 -140.0(8) . . . . ?
C6 C01M C7 C01T 0.4(13) . . . . ?
C6 C01T C7 C008 72(3) . . . . ?
C6 C01T C7 C01M -0.3(11) . . . . ?
C7 C008 C01M C01T 33.4(11) . . . . ?
C7 C008 C01M C6 96.3(19) . . . . ?
C7 C01M C01T C01F 145.7(12) . . . . ?
C7 C01M C01T C6 179.6(15) . . . . ?
C7 C01M C6 C01F 34.9(18) . . . . ?
C7 C01M C6 C01T -0.4(12) . . . . ?
C7 C01T C6 C01F -148.6(7) . . . . ?
C7 C01T C6 C01M 0.2(8) . . . . ?
