#------------------------------------------------------------------------------
#$Date: 2020-07-29 04:13:56 +0300 (Wed, 29 Jul 2020) $
#$Revision: 254636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558681.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_1558681
loop_
_publ_author_name
'Aitchison, Catherine M.'
'Sachs, Michael'
'Little, Marc'
'Wilbraham, Liam'
'Brownbill, Nick J.'
'Kane, Chris'
'Blanc, Frédéric'
'Zwijnenburg, Martijn'
'Durrant, James'
'Sprick, Reiner Sebastian'
'Cooper, Andrew'
_publ_section_title
;
 Structure-activity relationships in well-defined conjugated oligomer
 photocatalysts for hydrogen production from water
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02675A
_journal_year                    2020
_chemical_formula_moiety         'C45 H38'
_chemical_formula_sum            'C45 H38'
_chemical_formula_weight         578.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-03-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.790(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.5956(5)
_cell_length_b                   22.8016(4)
_cell_length_c                   16.5804(4)
_cell_measurement_reflns_used    39312
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.4000
_cell_measurement_theta_min      1.7560
_cell_volume                     6970.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  25.00   1.00   40.00    --  -10.00 -68.00   0.00  125
  2  ω   -100.00  25.00   1.00   40.00    --  -10.00 -68.00 120.00  125
  3  ω   -100.00  25.00   1.00   40.00    --  -10.00 -68.00 240.00  125
  4  ω   -100.00  25.00   1.00   40.00    --  -10.00 -30.00  90.00  125
  5  ω   -100.00  25.00   1.00   40.00    --  -10.00 -30.00 210.00  125
  6  ω    -90.00  90.00   1.00   40.00    --    0.00   0.00   0.00  180
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0081109000
_diffrn_orient_matrix_UB_12      0.0011211000
_diffrn_orient_matrix_UB_13      -0.0385332000
_diffrn_orient_matrix_UB_21      -0.0373565000
_diffrn_orient_matrix_UB_22      -0.0032971000
_diffrn_orient_matrix_UB_23      -0.0240293000
_diffrn_orient_matrix_UB_31      -0.0042765000
_diffrn_orient_matrix_UB_32      0.0309314000
_diffrn_orient_matrix_UB_33      -0.0012287000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            145548
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.383
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
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    1.103
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.572
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         14055
_refine_ls_number_restraints     1309
_refine_ls_restrained_S_all      1.554
_refine_ls_R_factor_all          0.1680
_refine_ls_R_factor_gt           0.0955
_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)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7267
_reflns_number_total             14055
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02675a3.cif
_cod_data_source_block           MeF3_298K_publ
_cod_database_code               1558681
_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   0.994
_shelx_estimated_absorpt_t_min   0.975
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46A-C59A = C59B-C46B = C59A-C52A = C53B-C59B = C74A-C63A = C65B-C74B = C74B-
 C72B = C68A-C74A = C80B-C89B = C82B-C89B = C89A-C78A = C89A-C82A = C13-C1 =
 C13-C7 = C29-C18 = C23-C29
 1.53 with sigma of 0.02
 C58A-C59A = C58B-C59B = C60A-C59A = C59B-C60B = C75B-C74B = C75A-C74A = C73B-
 C74B = C73A-C74A = C88A-C89A = C90A-C89A = C89B-C90B
 1.54 with sigma of 0.02
 C52B-C47B = C47A-C53A = C67A-C64A = C64B-C67B = C83B-C79B = C79A-C87A = C8-C2
 = C19-C22
 1.46 with sigma of 0.02
 C76B-C70B = C70A-C76A
 1.49 with sigma of 0.01
 C15-C13 = C14-C13 = C29-C30 = C29-C28
 1.54 with sigma of 0.02
 C89B-C88B
 1.54 with sigma of 0.02
3. Restrained planarity
 C76B, C77B, C78B, C79B, C80B, C81B, C82B, C83B, C84B, C85B, C86B, C87B, C89B
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C76A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C47A(0.5) C46A(0.5) C51A(0.5) H51A(0.5) C50A(0.5) H50A(0.5)
 C49A(0.5) H49A(0.5) C48A(0.5) H48A(0.5) C56A(0.5) C57A(0.5) H57A(0.5)
 C52A(0.5) C53A(0.5) C54A(0.5) H54A(0.5) C55A(0.5) H55A(0.5) C58A(0.5)
 H58A(0.5) H58B(0.5) H58C(0.5) C59A(0.5) C60A(0.5) H60A(0.5) H60B(0.5)
 H60C(0.5) C63A(0.5) C64A(0.5) C65A(0.5) H65A(0.5) C66A(0.5) H66A(0.5)
 C61A(0.5) C62A(0.5) H62A(0.5) C68A(0.5) C69A(0.5) H69A(0.5) C70A(0.5)
 C71A(0.5) H71A(0.5) C72A(0.5) H72A(0.5) C67A(0.5) C73A(0.5) H73A(0.5)
 H73B(0.5) H73C(0.5) C74A(0.5) C75A(0.5) H75A(0.5) H75B(0.5) H75C(0.5)
 C76A(0.5) C81A(0.5) H81A(0.5) C80A(0.5) H80A(0.5) C79A(0.5) C78A(0.5)
 C77A(0.5) H77A(0.5) C87A(0.5) C86A(0.5) H86A(0.5) C85A(0.5) H85A(0.5)
 C84A(0.5) H84A(0.5) C83A(0.5) H83A(0.5) C82A(0.5) C88A(0.5) H88A(0.5)
 H88B(0.5) H88C(0.5) C89A(0.5) C90A(0.5) H90A(0.5) H90B(0.5) H90C(0.5)
 C47B(0.5) C46B(0.5) C51B(0.5) H51B(0.5) C50B(0.5) H50B(0.5) C49B(0.5)
 H49B(0.5) C48B(0.5) H48B(0.5) C55B(0.5) C54B(0.5) H54B(0.5) C53B(0.5)
 C52B(0.5) C57B(0.5) H57B(0.5) C56B(0.5) H56B(0.5) C58B(0.5) H58D(0.5)
 H58E(0.5) H58F(0.5) C59B(0.5) C60B(0.5) H60D(0.5) H60E(0.5) H60F(0.5)
 C64B(0.5) C63B(0.5) H63B(0.5) C62B(0.5) H62B(0.5) C61B(0.5) C66B(0.5)
 H66B(0.5) C65B(0.5) C72B(0.5) C71B(0.5) H71B(0.5) C70B(0.5) C69B(0.5)
 H69B(0.5) C68B(0.5) H68B(0.5) C67B(0.5) C73B(0.5) H73D(0.5) H73E(0.5)
 H73F(0.5) C74B(0.5) C75B(0.5) H75D(0.5) H75E(0.5) H75F(0.5) C76B(0.5)
 C81B(0.5) H81B(0.5) C80B(0.5) C79B(0.5) C78B(0.5) H78B(0.5) C77B(0.5)
 H77B(0.5) C82B(0.5) C87B(0.5) H87B(0.5) C86B(0.5) H86B(0.5) C85B(0.5)
 H85B(0.5) C84B(0.5) H84B(0.5) C83B(0.5) C88B(0.5) H88D(0.5) H88E(0.5)
 H88F(0.5) C89B(0.5) C90B(0.5) H90D(0.5) H90E(0.5) H90F(0.5)
7.a Me refined with riding coordinates:
 C90B(H90D,H90E,H90F)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C17(H17),
 C20(H20), C21(H21), C24(H24), C26(H26), C27(H27), C32(H32), C35(H35), C36(H36),
  C39(H39), C40(H40), C41(H41), C42(H42), C51A(H51A), C50A(H50A), C49A(H49A),
 C48A(H48A), C57A(H57A), C54A(H54A), C55A(H55A), C65A(H65A), C66A(H66A),
 C62A(H62A), C69A(H69A), C71A(H71A), C72A(H72A), C81A(H81A), C80A(H80A),
 C77A(H77A), C86A(H86A), C85A(H85A), C84A(H84A), C83A(H83A), C51B(H51B),
 C50B(H50B), C49B(H49B), C48B(H48B), C54B(H54B), C57B(H57B), C56B(H56B),
 C63B(H63B), C62B(H62B), C66B(H66B), C71B(H71B), C69B(H69B), C68B(H68B),
 C81B(H81B), C78B(H78B), C77B(H77B), C87B(H87B), C86B(H86B), C85B(H85B),
 C84B(H84B)
7.c Fitted hexagon refined as free rotating group:
 C37(C38,C39,C40,C41,C42), C47A(C46A,C51A,C50A,C49A,C48A), C56A(C57A,C52A,C53A,
 C54A,C55A), C63A(C64A,C65A,C66A,C61A,C62A), C68A(C69A,C70A,C71A,C72A,C67A),
 C76A(C81A,C80A,C79A,C78A,C77A), C87A(C86A,C85A,C84A,C83A,C82A), C47B(C46B,C51B,
 C50B,C49B,C48B), C55B(C54B,C53B,C52B,C57B,C56B), C64B(C63B,C62B,C61B,C66B,
 C65B), C72B(C71B,C70B,C69B,C68B,C67B), C76B(C81B,C80B,C79B,C78B,C77B),
 C82B(C87B,C86B,C85B,C84B,C83B)
7.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C58A(H58A,H58B,H58C),
 C60A(H60A,H60B,H60C), C73A(H73A,H73B,H73C), C75A(H75A,H75B,H75C), C88A(H88A,
 H88B,H88C), C90A(H90A,H90B,H90C), C58B(H58D,H58E,H58F), C60B(H60D,H60E,H60F),
 C73B(H73D,H73E,H73F), C75B(H75D,H75E,H75F), C88B(H88D,H88E,H88F)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.538
_oxdiff_exptl_absorpt_empirical_full_min 0.727
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.26661(16) 0.44163(13) 0.48435(19) 0.0967(8) Uani 1 1 d D . . A 1
C2 C 0.25220(16) 0.38488(12) 0.45044(19) 0.0916(8) Uani 1 1 d D . . A 1
C3 C 0.20439(18) 0.34890(15) 0.4746(2) 0.1099(9) Uani 1 1 d . . . A 1
H3 H 0.194933 0.310832 0.453688 0.132 Uiso 1 1 calc R U . A 1
C4 C 0.1717(2) 0.37069(18) 0.5297(3) 0.1240(11) Uani 1 1 d . . . A 1
H4 H 0.138893 0.347439 0.544686 0.149 Uiso 1 1 calc R U . A 1
C5 C 0.1867(2) 0.42606(19) 0.5629(2) 0.1261(11) Uani 1 1 d . . . A 1
H5 H 0.165173 0.439644 0.601502 0.151 Uiso 1 1 calc R U . A 1
C6 C 0.23375(19) 0.46189(16) 0.5393(2) 0.1168(10) Uani 1 1 d . . . A 1
H6 H 0.242933 0.499807 0.560930 0.140 Uiso 1 1 calc R U . A 1
C7 C 0.33524(16) 0.42436(10) 0.39497(18) 0.0893(8) Uani 1 1 d D . . A 1
C8 C 0.29393(15) 0.37410(11) 0.39547(16) 0.0841(7) Uani 1 1 d D . . A 1
C9 C 0.30113(16) 0.32539(11) 0.34792(18) 0.0909(8) Uani 1 1 d . . . A 1
H9 H 0.274527 0.291571 0.347643 0.109 Uiso 1 1 calc R U . A 1
C10 C 0.34698(16) 0.32728(10) 0.30196(18) 0.0880(8) Uani 1 1 d . . . A 1
H10 H 0.349685 0.294771 0.269307 0.106 Uiso 1 1 calc R U . A 1
C11 C 0.39026(14) 0.37615(9) 0.30181(16) 0.0816(7) Uani 1 1 d . . . A 1
C12 C 0.38296(16) 0.42494(10) 0.34924(17) 0.0891(8) Uani 1 1 d . . . A 1
H12 H 0.410489 0.458326 0.350201 0.107 Uiso 1 1 calc R U . A 1
C13 C 0.31958(17) 0.47270(12) 0.44913(19) 0.1010(9) Uani 1 1 d D . . A 1
C14 C 0.2824(2) 0.52573(12) 0.3937(2) 0.1326(12) Uani 1 1 d D . . A 1
H14A H 0.238698 0.513022 0.350028 0.199 Uiso 1 1 calc R U . A 1
H14B H 0.314576 0.542571 0.367413 0.199 Uiso 1 1 calc R U . A 1
H14C H 0.270775 0.554558 0.429229 0.199 Uiso 1 1 calc R U . A 1
C15 C 0.38928(19) 0.49262(16) 0.5207(2) 0.1285(12) Uani 1 1 d D . . A 1
H15A H 0.423075 0.507861 0.495459 0.193 Uiso 1 1 calc R U . A 1
H15B H 0.410595 0.459780 0.556609 0.193 Uiso 1 1 calc R U . A 1
H15C H 0.377525 0.522605 0.554452 0.193 Uiso 1 1 calc R U . A 1
C16 C 0.44188(14) 0.37580(9) 0.25430(16) 0.0784(7) Uani 1 1 d . . . A 1
C17 C 0.47317(15) 0.42771(9) 0.23656(17) 0.0817(7) Uani 1 1 d . . . A 1
H17 H 0.460888 0.463466 0.254911 0.098 Uiso 1 1 calc R U . A 1
C18 C 0.52133(14) 0.42664(9) 0.19284(16) 0.0768(7) Uani 1 1 d D . . A 1
C19 C 0.54002(14) 0.37342(9) 0.16319(16) 0.0783(7) Uani 1 1 d D . . A 1
C20 C 0.51068(16) 0.32184(10) 0.18017(19) 0.0896(8) Uani 1 1 d . . . A 1
H20 H 0.522653 0.286255 0.160985 0.107 Uiso 1 1 calc R U . A 1
C21 C 0.46389(16) 0.32335(10) 0.22536(18) 0.0879(8) Uani 1 1 d . . . A 1
H21 H 0.445696 0.288059 0.237612 0.105 Uiso 1 1 calc R U . A 1
C22 C 0.58933(14) 0.38542(10) 0.11559(17) 0.0826(7) Uani 1 1 d D . . A 1
C23 C 0.60319(14) 0.44596(10) 0.11928(16) 0.0800(7) Uani 1 1 d D . . A 1
C24 C 0.64776(15) 0.46915(11) 0.07908(17) 0.0870(7) Uani 1 1 d . . . A 1
H24 H 0.657138 0.509221 0.082493 0.104 Uiso 1 1 calc R U . A 1
C25 C 0.67899(15) 0.43352(11) 0.03339(18) 0.0881(7) Uani 1 1 d . . . A 1
C26 C 0.66491(17) 0.37317(12) 0.0313(2) 0.1011(9) Uani 1 1 d . . . A 1
H26 H 0.685970 0.348664 0.001458 0.121 Uiso 1 1 calc R U . A 1
C27 C 0.62092(16) 0.34906(11) 0.07189(19) 0.0931(8) Uani 1 1 d . . . A 1
H27 H 0.612630 0.308838 0.069890 0.112 Uiso 1 1 calc R U . A 1
C28 C 0.50766(15) 0.52182(10) 0.11330(19) 0.0933(8) Uani 1 1 d D . . A 1
H28A H 0.533823 0.551613 0.095008 0.140 Uiso 1 1 calc R U . A 1
H28B H 0.480450 0.539526 0.145348 0.140 Uiso 1 1 calc R U . A 1
H28C H 0.475102 0.502190 0.064038 0.140 Uiso 1 1 calc R U . A 1
C29 C 0.56122(14) 0.47740(9) 0.16988(16) 0.0801(7) Uani 1 1 d D . . A 1
C30 C 0.61281(16) 0.50660(11) 0.24943(18) 0.0991(8) Uani 1 1 d D . . A 1
H30A H 0.645925 0.477926 0.283686 0.149 Uiso 1 1 calc R U . A 1
H30B H 0.585624 0.523541 0.282091 0.149 Uiso 1 1 calc R U . A 1
H30C H 0.639521 0.536814 0.232847 0.149 Uiso 1 1 calc R U . A 1
C31 C 0.72458(17) 0.45852(13) -0.01593(18) 0.0943(8) Uani 1 1 d . . . A 1
C32 C 0.78181(17) 0.42816(14) -0.0238(2) 0.1070(9) Uani 1 1 d . . . A 1
H32 H 0.794526 0.392020 0.003076 0.128 Uiso 1 1 calc R U . A 1
C33 C 0.82093(17) 0.45100(14) -0.0718(2) 0.1033(9) Uani 1 1 d . . . A 1
C34 C 0.80174(16) 0.50449(13) -0.11341(19) 0.0977(8) Uani 1 1 d . . . A 1
C35 C 0.74308(18) 0.53471(13) -0.1073(2) 0.1047(9) Uani 1 1 d . . . A 1
H35 H 0.729246 0.570224 -0.135752 0.126 Uiso 1 1 calc R U . A 1
C36 C 0.70494(17) 0.51161(13) -0.0584(2) 0.1024(9) Uani 1 1 d . . . A 1
H36 H 0.665335 0.532013 -0.053747 0.123 Uiso 1 1 calc R U . A 1
C37 C 0.85050(13) 0.51751(12) -0.15998(16) 0.1117(9) Uani 1 1 d G . . A 1
C38 C 0.89980(17) 0.47162(12) -0.14668(19) 0.1442(14) Uani 1 1 d G . . A 1
C39 C 0.95273(18) 0.47273(16) -0.1852(3) 0.210(3) Uani 1 1 d G . . A 1
H39 H 0.985709 0.442026 -0.176273 0.252 Uiso 1 1 calc R U . A 1
C40 C 0.95636(18) 0.51971(19) -0.2370(2) 0.210(3) Uani 1 1 d G . . A 1
H40 H 0.991775 0.520452 -0.262733 0.252 Uiso 1 1 calc R U . A 1
C41 C 0.9071(2) 0.56560(15) -0.2503(2) 0.1696(16) Uani 1 1 d G . . A 1
H41 H 0.909499 0.597037 -0.284939 0.204 Uiso 1 1 calc R U . A 1
C42 C 0.85414(16) 0.56450(11) -0.21178(18) 0.1310(11) Uani 1 1 d G . . A 1
H42 H 0.821156 0.595196 -0.220685 0.157 Uiso 1 1 calc R U . A 1
C43 C 0.8620(3) 0.3653(2) -0.1420(4) 0.206(2) Uani 1 1 d . . . A 1
H43A H 0.845527 0.337954 -0.108531 0.309 Uiso 1 1 calc R U . A 1
H43B H 0.902403 0.348774 -0.154459 0.309 Uiso 1 1 calc R U . A 1
H43C H 0.823351 0.373305 -0.194658 0.309 Uiso 1 1 calc R U . A 1
C44 C 0.8862(2) 0.4242(2) -0.0899(3) 0.1542(15) Uani 1 1 d . . . A 1
C45 C 0.9489(2) 0.4175(3) -0.0053(4) 0.224(3) Uani 1 1 d . . . A 1
H45A H 0.939290 0.385053 0.026243 0.336 Uiso 1 1 calc R U . A 1
H45B H 0.953662 0.452746 0.027744 0.336 Uiso 1 1 calc R U . A 1
H45C H 0.993026 0.410368 -0.016728 0.336 Uiso 1 1 calc R U . A 1
C47A C 0.2596(5) 0.3233(7) 0.9779(7) 0.082(3) Uani 0.5 1 d DG . P B 1
C46A C 0.1927(5) 0.3438(6) 0.9245(6) 0.090(3) Uani 0.5 1 d DG . P B 1
C51A C 0.1340(4) 0.3454(5) 0.9536(5) 0.114(3) Uani 0.5 1 d G . P B 1
H51A H 0.089322 0.359110 0.917925 0.136 Uiso 0.5 1 calc R U P B 1
C50A C 0.1422(5) 0.3266(5) 1.0361(6) 0.111(2) Uani 0.5 1 d G . P B 1
H50A H 0.102953 0.327655 1.055582 0.133 Uiso 0.5 1 calc R U P B 1
C49A C 0.2091(6) 0.3061(7) 1.0895(6) 0.102(3) Uani 0.5 1 d G . P B 1
H49A H 0.214521 0.293466 1.144663 0.122 Uiso 0.5 1 calc R U P B 1
C48A C 0.2677(5) 0.3044(8) 1.0604(7) 0.090(3) Uani 0.5 1 d G . P B 1
H48A H 0.312459 0.290732 1.096088 0.108 Uiso 0.5 1 calc R U P B 1
C56A C 0.3804(5) 0.3336(6) 0.8107(6) 0.067(2) Uani 0.5 1 d G . P B 1
C57A C 0.3071(5) 0.3473(7) 0.7872(6) 0.081(3) Uani 0.5 1 d G . P B 1
H57A H 0.281456 0.358647 0.731213 0.097 Uiso 0.5 1 calc R U P B 1
C52A C 0.2721(5) 0.3439(7) 0.8473(8) 0.078(2) Uani 0.5 1 d DG . P B 1
C53A C 0.3104(6) 0.3270(8) 0.9309(7) 0.078(2) Uani 0.5 1 d DG . P B 1
C54A C 0.3837(5) 0.3133(7) 0.9545(6) 0.084(3) Uani 0.5 1 d G . P B 1
H54A H 0.409284 0.301940 1.010456 0.100 Uiso 0.5 1 calc R U P B 1
C55A C 0.4187(4) 0.3166(6) 0.8944(6) 0.090(3) Uani 0.5 1 d G . P B 1
H55A H 0.467695 0.307517 0.910134 0.108 Uiso 0.5 1 calc R U P B 1
C58A C 0.1770(10) 0.4289(6) 0.8223(12) 0.109(3) Uani 0.5 1 d D . P B 1
H58A H 0.183713 0.440638 0.769895 0.163 Uiso 0.5 1 calc R U P B 1
H58B H 0.208696 0.451227 0.869086 0.163 Uiso 0.5 1 calc R U P B 1
H58C H 0.127542 0.435773 0.818080 0.163 Uiso 0.5 1 calc R U P B 1
C59A C 0.1949(7) 0.3617(6) 0.8383(8) 0.089(3) Uani 0.5 1 d D . P B 1
C60A C 0.1374(10) 0.3241(6) 0.7753(10) 0.124(5) Uani 0.5 1 d D . P B 1
H60A H 0.090192 0.338119 0.771209 0.185 Uiso 0.5 1 calc R U P B 1
H60B H 0.142780 0.284127 0.794805 0.185 Uiso 0.5 1 calc R U P B 1
H60C H 0.142927 0.326124 0.720003 0.185 Uiso 0.5 1 calc R U P B 1
C63A C 0.5322(3) 0.3379(6) 0.7159(6) 0.068(2) Uani 0.5 1 d DG . P B 1
C64A C 0.4935(4) 0.3338(5) 0.6287(6) 0.066(2) Uani 0.5 1 d DG . P B 1
C65A C 0.4182(4) 0.3307(4) 0.6001(5) 0.074(2) Uani 0.5 1 d G . P B 1
H65A H 0.392281 0.327951 0.541802 0.089 Uiso 0.5 1 calc R U P B 1
C66A C 0.3816(3) 0.3318(4) 0.6588(5) 0.067(2) Uani 0.5 1 d G . P B 1
H66A H 0.331256 0.329752 0.639724 0.081 Uiso 0.5 1 calc R U P B 1
C61A C 0.4203(4) 0.3359(5) 0.7460(5) 0.075(2) Uani 0.5 1 d G . P B 1
C62A C 0.4956(4) 0.3390(7) 0.7745(5) 0.071(2) Uani 0.5 1 d G . P B 1
H62A H 0.521516 0.341791 0.832886 0.085 Uiso 0.5 1 calc R U P B 1
C68A C 0.6156(3) 0.3302(4) 0.6431(3) 0.0684(18) Uani 0.5 1 d DG . P B 1
C69A C 0.6756(2) 0.3233(3) 0.6173(4) 0.0740(19) Uani 0.5 1 d G . P B 1
H69A H 0.722060 0.323585 0.657720 0.089 Uiso 0.5 1 calc R U P B 1
C70A C 0.6662(2) 0.3161(3) 0.5309(4) 0.0771(17) Uani 0.5 1 d DG . P B 1
C71A C 0.5968(3) 0.3157(3) 0.4704(3) 0.086(2) Uani 0.5 1 d G . P B 1
H71A H 0.590486 0.310896 0.412658 0.104 Uiso 0.5 1 calc R U P B 1
C72A C 0.5368(2) 0.3226(3) 0.4963(4) 0.081(2) Uani 0.5 1 d G . P B 1
H72A H 0.490348 0.322296 0.455846 0.097 Uiso 0.5 1 calc R U P B 1
C67A C 0.5462(2) 0.3298(3) 0.5827(4) 0.0664(17) Uani 0.5 1 d DG . P B 1
C73A C 0.6417(8) 0.4011(7) 0.7635(11) 0.077(3) Uani 0.5 1 d D . P B 1
H73A H 0.613113 0.429696 0.723965 0.115 Uiso 0.5 1 calc R U P B 1
H73B H 0.691308 0.403865 0.766041 0.115 Uiso 0.5 1 calc R U P B 1
H73C H 0.638987 0.408201 0.819394 0.115 Uiso 0.5 1 calc R U P B 1
C74A C 0.6126(6) 0.3393(8) 0.7333(8) 0.070(3) Uani 0.5 1 d D . P B 1
C75A C 0.6543(11) 0.2929(8) 0.8007(12) 0.134(7) Uani 0.5 1 d D . P B 1
H75A H 0.663140 0.308116 0.857329 0.201 Uiso 0.5 1 calc R U P B 1
H75B H 0.699735 0.284127 0.793263 0.201 Uiso 0.5 1 calc R U P B 1
H75C H 0.625841 0.257745 0.793203 0.201 Uiso 0.5 1 calc R U P B 1
C76A C 0.72984(17) 0.30820(17) 0.4991(2) 0.0348(10) Uani 0.5 1 d DG U P B 1
C81A C 0.7886(2) 0.2765(2) 0.5519(2) 0.1104(19) Uani 0.5 1 d G . P B 1
H81A H 0.786576 0.259703 0.602128 0.132 Uiso 0.5 1 calc R U P B 1
C80A C 0.85041(18) 0.2698(2) 0.5295(3) 0.115(2) Uani 0.5 1 d G . P B 1
H80A H 0.889725 0.248589 0.564744 0.138 Uiso 0.5 1 calc R U P B 1
C79A C 0.85344(18) 0.2949(2) 0.4543(3) 0.0956(15) Uani 0.5 1 d DG . P B 1
C78A C 0.7947(2) 0.3266(2) 0.4016(2) 0.091(3) Uani 0.5 1 d DG . P B 1
C77A C 0.73287(18) 0.33327(17) 0.4240(2) 0.1039(17) Uani 0.5 1 d G . P B 1
H77A H 0.693556 0.354500 0.388722 0.125 Uiso 0.5 1 calc R U P B 1
C87A C 0.9109(3) 0.2967(2) 0.4166(3) 0.0982(18) Uani 0.5 1 d DG . P B 1
C86A C 0.9803(3) 0.2730(2) 0.4435(3) 0.121(2) Uani 0.5 1 d G . P B 1
H86A H 0.998527 0.254530 0.496563 0.145 Uiso 0.5 1 calc R U P B 1
C85A C 1.0225(2) 0.2767(2) 0.3911(4) 0.144(3) Uani 0.5 1 d G . P B 1
H85A H 1.068972 0.260807 0.409135 0.172 Uiso 0.5 1 calc R U P B 1
C84A C 0.9953(3) 0.3043(2) 0.3119(4) 0.146(3) Uani 0.5 1 d G . P B 1
H84A H 1.023575 0.306783 0.276811 0.176 Uiso 0.5 1 calc R U P B 1
C83A C 0.9259(3) 0.3281(2) 0.2850(3) 0.122(3) Uani 0.5 1 d G . P B 1
H83A H 0.907732 0.346485 0.231914 0.146 Uiso 0.5 1 calc R U P B 1
C82A C 0.8837(2) 0.3243(2) 0.3373(4) 0.1005(19) Uani 0.5 1 d DG . P B 1
C88A C 0.8013(5) 0.4117(4) 0.3085(6) 0.172(3) Uani 0.5 1 d D . P B 1
H88A H 0.759683 0.425999 0.320595 0.258 Uiso 0.5 1 calc R U P B 1
H88B H 0.796427 0.420837 0.250329 0.258 Uiso 0.5 1 calc R U P B 1
H88C H 0.844279 0.429889 0.346632 0.258 Uiso 0.5 1 calc R U P B 1
C89A C 0.8067(4) 0.3459(3) 0.3211(5) 0.1059(17) Uani 0.5 1 d D . P B 1
C90A C 0.7574(4) 0.3196(5) 0.2411(5) 0.179(4) Uani 0.5 1 d D . P B 1
H90A H 0.752886 0.278289 0.249342 0.269 Uiso 0.5 1 calc R U P B 1
H90B H 0.776681 0.325692 0.195698 0.269 Uiso 0.5 1 calc R U P B 1
H90C H 0.710496 0.337718 0.226214 0.269 Uiso 0.5 1 calc R U P B 1
C47B C 0.2420(5) 0.3235(8) 0.9914(8) 0.085(2) Uani 0.5 1 d DG . P C 2
C46B C 0.1742(6) 0.3407(8) 0.9363(7) 0.107(3) Uani 0.5 1 d DG . P C 2
C51B C 0.1150(5) 0.3411(8) 0.9646(8) 0.168(6) Uani 0.5 1 d G . P C 2
H51B H 0.069688 0.352628 0.927677 0.202 Uiso 0.5 1 calc R U P C 2
C50B C 0.1236(6) 0.3242(8) 1.0480(9) 0.191(7) Uani 0.5 1 d G . P C 2
H50B H 0.084040 0.324376 1.066890 0.229 Uiso 0.5 1 calc R U P C 2
C49B C 0.1914(7) 0.3069(9) 1.1031(7) 0.126(4) Uani 0.5 1 d G . P C 2
H49B H 0.197149 0.295564 1.158920 0.152 Uiso 0.5 1 calc R U P C 2
C48B C 0.2506(6) 0.3066(9) 1.0748(7) 0.099(4) Uani 0.5 1 d G . P C 2
H48B H 0.295906 0.295006 1.111737 0.118 Uiso 0.5 1 calc R U P C 2
C55B C 0.3686(5) 0.3354(6) 0.8309(6) 0.077(2) Uani 0.5 1 d G . P C 2
C54B C 0.2960(5) 0.3517(7) 0.8062(6) 0.076(3) Uani 0.5 1 d G . P C 2
H54B H 0.272129 0.364910 0.750712 0.091 Uiso 0.5 1 calc R U P C 2
C53B C 0.2593(5) 0.3484(7) 0.8645(7) 0.081(3) Uani 0.5 1 d DG . P C 2
C52B C 0.2950(5) 0.3287(7) 0.9475(7) 0.075(2) Uani 0.5 1 d DG . P C 2
C57B C 0.3675(5) 0.3123(6) 0.9722(6) 0.078(2) Uani 0.5 1 d G . P C 2
H57B H 0.391414 0.299158 1.027664 0.093 Uiso 0.5 1 calc R U P C 2
C56B C 0.4043(4) 0.3157(5) 0.9138(6) 0.069(2) Uani 0.5 1 d G . P C 2
H56B H 0.452816 0.304760 0.930344 0.083 Uiso 0.5 1 calc R U P C 2
C58B C 0.1602(13) 0.4212(9) 0.823(2) 0.198(10) Uani 0.5 1 d D . P C 2
H58D H 0.111495 0.429542 0.820843 0.297 Uiso 0.5 1 calc R U P C 2
H58E H 0.165197 0.429614 0.769029 0.297 Uiso 0.5 1 calc R U P C 2
H58F H 0.193468 0.445009 0.866962 0.297 Uiso 0.5 1 calc R U P C 2
C59B C 0.1775(7) 0.3542(8) 0.8459(10) 0.112(4) Uani 0.5 1 d D . P C 2
C60B C 0.1366(9) 0.3166(10) 0.7663(14) 0.184(8) Uani 0.5 1 d D . P C 2
H60D H 0.086283 0.314212 0.760595 0.276 Uiso 0.5 1 calc R U P C 2
H60E H 0.157082 0.277909 0.773164 0.276 Uiso 0.5 1 calc R U P C 2
H60F H 0.141194 0.334426 0.715949 0.276 Uiso 0.5 1 calc R U P C 2
C64B C 0.4708(4) 0.3273(5) 0.6392(5) 0.0660(18) Uani 0.5 1 d DG . P C 2
C63B C 0.3960(4) 0.3213(4) 0.6166(4) 0.075(2) Uani 0.5 1 d G . P C 2
H63B H 0.367729 0.315494 0.559526 0.091 Uiso 0.5 1 calc R U P C 2
C62B C 0.3636(3) 0.3239(4) 0.6792(5) 0.079(2) Uani 0.5 1 d G . P C 2
H62B H 0.313609 0.319912 0.664042 0.094 Uiso 0.5 1 calc R U P C 2
C61B C 0.4059(4) 0.3326(5) 0.7645(5) 0.0635(18) Uani 0.5 1 d G . P C 2
C66B C 0.4807(4) 0.3387(6) 0.7871(5) 0.072(2) Uani 0.5 1 d G . P C 2
H66B H 0.508957 0.344468 0.844208 0.087 Uiso 0.5 1 calc R U P C 2
C65B C 0.5131(3) 0.3360(6) 0.7245(6) 0.066(2) Uani 0.5 1 d DG . P C 2
C72B C 0.5896(3) 0.3330(3) 0.6425(3) 0.0708(19) Uani 0.5 1 d DG . P C 2
C71B C 0.6456(2) 0.3336(3) 0.6087(4) 0.0696(18) Uani 0.5 1 d G . P C 2
H71B H 0.693162 0.339389 0.644631 0.083 Uiso 0.5 1 calc R U P C 2
C70B C 0.6304(2) 0.3255(3) 0.5213(4) 0.0712(16) Uani 0.5 1 d DG . P C 2
C69B C 0.5593(3) 0.3169(3) 0.4677(3) 0.079(2) Uani 0.5 1 d G . P C 2
H69B H 0.549190 0.311503 0.409168 0.095 Uiso 0.5 1 calc R U P C 2
C68B C 0.5034(2) 0.3163(3) 0.5015(3) 0.0787(18) Uani 0.5 1 d G . P C 2
H68B H 0.455806 0.310538 0.465569 0.094 Uiso 0.5 1 calc R U P C 2
C67B C 0.5185(2) 0.3244(3) 0.5889(4) 0.0613(17) Uani 0.5 1 d DG . P C 2
C73B C 0.6186(8) 0.4057(7) 0.7697(13) 0.089(4) Uani 0.5 1 d D . P C 2
H73D H 0.616522 0.409075 0.826575 0.133 Uiso 0.5 1 calc R U P C 2
H73E H 0.587344 0.434492 0.733260 0.133 Uiso 0.5 1 calc R U P C 2
H73F H 0.667476 0.411936 0.771377 0.133 Uiso 0.5 1 calc R U P C 2
C74B C 0.5932(7) 0.3432(7) 0.7340(8) 0.071(3) Uani 0.5 1 d D . P C 2
C75B C 0.6442(7) 0.2967(5) 0.7948(8) 0.072(3) Uani 0.5 1 d D . P C 2
H75D H 0.693564 0.304385 0.799201 0.107 Uiso 0.5 1 calc R U P C 2
H75E H 0.630668 0.258152 0.771776 0.107 Uiso 0.5 1 calc R U P C 2
H75F H 0.639772 0.299235 0.850554 0.107 Uiso 0.5 1 calc R U P C 2
C76B C 0.68681(19) 0.33047(13) 0.4786(2) 0.0850(14) Uani 0.5 1 d DG . P C 2
C81B C 0.7577(2) 0.31326(14) 0.5229(2) 0.0787(17) Uani 0.5 1 d G . P C 2
H81B H 0.770331 0.299918 0.579031 0.094 Uiso 0.5 1 calc R U P C 2
C80B C 0.80976(17) 0.31600(13) 0.4832(3) 0.117(2) Uani 0.5 1 d DG . P C 2
C79B C 0.7909(2) 0.33594(14) 0.3992(3) 0.122(4) Uani 0.5 1 d DG . P C 2
C78B C 0.7200(2) 0.35315(17) 0.3550(2) 0.1099(18) Uani 0.5 1 d G . P C 2
H78B H 0.707388 0.366493 0.298828 0.132 Uiso 0.5 1 calc R U P C 2
C77B C 0.66796(18) 0.35041(15) 0.3947(2) 0.0954(15) Uani 0.5 1 d G . P C 2
H77B H 0.620521 0.361923 0.365100 0.114 Uiso 0.5 1 calc R U P C 2
C82B C 0.9107(5) 0.3129(2) 0.4455(4) 0.266(9) Uani 0.5 1 d DG . P C 2
C87B C 0.9790(4) 0.3070(3) 0.4383(6) 0.361(16) Uani 0.5 1 d G . P C 2
H87B H 1.017519 0.292933 0.484328 0.433 Uiso 0.5 1 calc R U P C 2
C86B C 0.9897(4) 0.3220(3) 0.3622(8) 0.40(2) Uani 0.5 1 d G . P C 2
H86B H 1.035373 0.318013 0.357327 0.475 Uiso 0.5 1 calc R U P C 2
C85B C 0.9321(6) 0.3430(3) 0.2934(6) 0.324(14) Uani 0.5 1 d G . P C 2
H85B H 0.939271 0.353023 0.242457 0.389 Uiso 0.5 1 calc R U P C 2
C84B C 0.8638(5) 0.3489(3) 0.3006(4) 0.209(6) Uani 0.5 1 d G . P C 2
H84B H 0.825315 0.362954 0.254587 0.251 Uiso 0.5 1 calc R U P C 2
C83B C 0.8531(4) 0.3339(2) 0.3767(5) 0.148(3) Uani 0.5 1 d DG . P C 2
C88B C 0.9285(5) 0.3485(7) 0.5903(7) 0.246(6) Uani 0.5 1 d D . P C 2
H88D H 0.912935 0.386340 0.565657 0.370 Uiso 0.5 1 calc R U P C 2
H88E H 0.979990 0.344882 0.603833 0.370 Uiso 0.5 1 calc R U P C 2
H88F H 0.916681 0.344063 0.641601 0.370 Uiso 0.5 1 calc R U P C 2
C89B C 0.8885(4) 0.2988(2) 0.5234(6) 0.162(3) Uani 0.5 1 d D . P C 2
C90B C 0.9011(6) 0.2386(6) 0.5578(10) 0.268(7) Uani 0.5 1 d D . P C 2
H90D H 0.952295 0.231468 0.581973 0.402 Uiso 0.5 1 calc R U P C 2
H90E H 0.879408 0.234010 0.601363 0.402 Uiso 0.5 1 calc R U P C 2
H90F H 0.879755 0.211098 0.512357 0.402 Uiso 0.5 1 calc R U P C 2
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 C13 110.2(3) . . ?
C6 C1 C2 120.3(3) . . ?
C6 C1 C13 129.4(3) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 C8 109.4(2) . . ?
C3 C2 C8 131.3(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C13 110.9(3) . . ?
C12 C7 C8 120.5(2) . . ?
C12 C7 C13 128.7(2) . . ?
C7 C8 C2 108.5(2) . . ?
C9 C8 C2 133.0(2) . . ?
C9 C8 C7 118.5(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 118.6 . . ?
C9 C10 C11 122.7(3) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 C16 121.4(2) . . ?
C12 C11 C10 117.1(3) . . ?
C12 C11 C16 121.5(2) . . ?
C7 C12 C11 121.0(2) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C1 C13 C14 110.2(3) . . ?
C1 C13 C15 112.5(2) . . ?
C7 C13 C1 100.9(2) . . ?
C7 C13 C14 111.5(2) . . ?
C7 C13 C15 111.4(3) . . ?
C15 C13 C14 110.1(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C11 122.1(2) . . ?
C17 C16 C21 115.9(3) . . ?
C21 C16 C11 122.0(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 C29 128.70(19) . . ?
C19 C18 C29 110.8(2) . . ?
C18 C19 C22 109.0(2) . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 C22 131.7(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 H21 118.4 . . ?
C20 C21 C16 123.2(2) . . ?
C20 C21 H21 118.4 . . ?
C23 C22 C19 108.2(2) . . ?
C27 C22 C19 131.8(2) . . ?
C27 C22 C23 120.0(3) . . ?
C22 C23 C29 110.5(2) . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 C29 129.2(2) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.7(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 118.0(3) . . ?
C24 C25 C31 121.7(2) . . ?
C26 C25 C31 120.3(3) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.1(3) . . ?
C27 C26 H26 119.0 . . ?
C22 C27 H27 120.5 . . ?
C26 C27 C22 119.0(2) . . ?
C26 C27 H27 120.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C18 C29 C23 101.41(18) . . ?
C18 C29 C28 110.8(2) . . ?
C28 C29 C23 110.9(2) . . ?
C30 C29 C18 111.4(2) . . ?
C30 C29 C23 110.9(2) . . ?
C30 C29 C28 111.1(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C25 121.1(3) . . ?
C32 C31 C36 119.4(3) . . ?
C36 C31 C25 119.3(3) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 C44 128.6(3) . . ?
C34 C33 C44 110.8(3) . . ?
C33 C34 C37 109.2(3) . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 C37 131.0(3) . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.2(3) . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C34 108.0(2) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 C34 132.0(2) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 C44 112.2(2) . . ?
C39 C38 C44 127.8(2) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C33 C44 C43 109.2(4) . . ?
C38 C44 C33 99.8(3) . . ?
C38 C44 C43 110.6(4) . . ?
C38 C44 C45 112.8(4) . . ?
C45 C44 C33 108.9(4) . . ?
C45 C44 C43 114.6(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A C53A 107.9(6) . . ?
C48A C47A C53A 132.1(7) . . ?
C47A C46A C59A 111.9(7) . . ?
C51A C46A C47A 120.0 . . ?
C51A C46A C59A 128.1(7) . . ?
C46A C51A H51A 120.0 . . ?
C46A C51A C50A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A C61A 121.4(6) . . ?
C55A C56A C61A 118.6(6) . . ?
C56A C57A H57A 120.0 . . ?
C52A C57A C56A 120.0 . . ?
C52A C57A H57A 120.0 . . ?
C57A C52A C53A 120.0 . . ?
C57A C52A C59A 129.1(7) . . ?
C53A C52A C59A 110.7(7) . . ?
C52A C53A C47A 108.2(7) . . ?
C54A C53A C47A 131.6(7) . . ?
C54A C53A C52A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C59A C58A H58A 109.5 . . ?
C59A C58A H58B 109.5 . . ?
C59A C58A H58C 109.5 . . ?
C46A C59A C52A 100.5(8) . . ?
C46A C59A C58A 110.4(12) . . ?
C46A C59A C60A 104.4(12) . . ?
C52A C59A C58A 115.6(11) . . ?
C60A C59A C52A 113.5(13) . . ?
C60A C59A C58A 111.3(11) . . ?
C59A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
C59A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A C74A 111.6(7) . . ?
C62A C63A C74A 128.3(7) . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A C67A 108.0(5) . . ?
C65A C64A C67A 131.8(5) . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C61A C66A C65A 120.0 . . ?
C61A C66A H66A 120.0 . . ?
C66A C61A C56A 119.9(6) . . ?
C66A C61A C62A 120.0 . . ?
C62A C61A C56A 120.0(6) . . ?
C63A C62A H62A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A C74A 129.3(5) . . ?
C67A C68A C74A 110.7(5) . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A C68A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C70A C76A 122.2(4) . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A C76A 117.8(4) . . ?
C70A C71A H71A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C67A C72A C71A 120.0 . . ?
C67A C72A H72A 120.0 . . ?
C68A C67A C64A 108.1(5) . . ?
C72A C67A C64A 131.7(5) . . ?
C72A C67A C68A 120.0 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C74A C73A H73A 109.5 . . ?
C74A C73A H73B 109.5 . . ?
C74A C73A H73C 109.5 . . ?
C63A C74A C68A 101.2(8) . . ?
C63A C74A C73A 109.3(11) . . ?
C63A C74A C75A 112.7(13) . . ?
C68A C74A C73A 108.0(11) . . ?
C68A C74A C75A 115.1(12) . . ?
C73A C74A C75A 110.0(12) . . ?
C74A C75A H75A 109.5 . . ?
C74A C75A H75B 109.5 . . ?
C74A C75A H75C 109.5 . . ?
H75A C75A H75B 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C81A C76A C70A 116.5(3) . . ?
C81A C76A C77A 120.0 . . ?
C77A C76A C70A 123.4(3) . . ?
C76A C81A H81A 120.0 . . ?
C80A C81A C76A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C81A C80A C79A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C80A C79A C87A 131.9(3) . . ?
C78A C79A C80A 120.0 . . ?
C78A C79A C87A 108.1(3) . . ?
C79A C78A C77A 120.0 . . ?
C79A C78A C89A 111.5(4) . . ?
C77A C78A C89A 128.3(4) . . ?
C76A C77A H77A 120.0 . . ?
C78A C77A C76A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C86A C87A C79A 131.5(4) . . ?
C86A C87A C82A 120.0 . . ?
C82A C87A C79A 108.3(4) . . ?
C87A C86A H86A 120.0 . . ?
C85A C86A C87A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C86A C85A C84A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C83A C84A C85A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C84A C83A C82A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C87A C82A C89A 110.7(4) . . ?
C83A C82A C87A 120.0 . . ?
C83A C82A C89A 129.3(4) . . ?
H88A C88A H88B 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
C89A C88A H88A 109.5 . . ?
C89A C88A H88B 109.5 . . ?
C89A C88A H88C 109.5 . . ?
C78A C89A C82A 101.1(5) . . ?
C78A C89A C88A 112.9(6) . . ?
C88A C89A C82A 111.3(6) . . ?
C90A C89A C78A 115.4(6) . . ?
C90A C89A C82A 109.6(6) . . ?
C90A C89A C88A 106.5(8) . . ?
C89A C90A H90A 109.5 . . ?
C89A C90A H90B 109.5 . . ?
C89A C90A H90C 109.5 . . ?
H90A C90A H90B 109.5 . . ?
H90A C90A H90C 109.5 . . ?
H90B C90A H90C 109.5 . . ?
C46B C47B C48B 120.0 . . ?
C46B C47B C52B 109.3(7) . . ?
C48B C47B C52B 130.6(7) . . ?
C47B C46B C51B 120.0 . . ?
C47B C46B C59B 110.4(7) . . ?
C51B C46B C59B 129.5(7) . . ?
C46B C51B H51B 120.0 . . ?
C50B C51B C46B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C49B C50B C51B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C48B C49B C50B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C49B C48B C47B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B C61B 119.6(6) . . ?
C56B C55B C61B 120.0(6) . . ?
C55B C54B H54B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B C59B 127.5(7) . . ?
C52B C53B C59B 111.7(7) . . ?
C53B C52B C47B 108.3(6) . . ?
C53B C52B C57B 120.0 . . ?
C57B C52B C47B 131.3(6) . . ?
C52B C57B H57B 120.0 . . ?
C56B C57B C52B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C59B C58B H58D 109.5 . . ?
C59B C58B H58E 109.5 . . ?
C59B C58B H58F 109.5 . . ?
C46B C59B C58B 110.0(17) . . ?
C53B C59B C46B 99.8(9) . . ?
C53B C59B C58B 104.9(14) . . ?
C53B C59B C60B 109.1(12) . . ?
C60B C59B C46B 122.3(16) . . ?
C60B C59B C58B 109.0(16) . . ?
C59B C60B H60D 109.5 . . ?
C59B C60B H60E 109.5 . . ?
C59B C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C63B C64B C65B 120.0 . . ?
C63B C64B C67B 131.7(5) . . ?
C65B C64B C67B 108.2(5) . . ?
C64B C63B H63B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C62B C61B C55B 118.4(6) . . ?
C62B C61B C66B 120.0 . . ?
C66B C61B C55B 121.6(6) . . ?
C61B C66B H66B 120.0 . . ?
C65B C66B C61B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C64B C65B C74B 110.9(6) . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B C74B 129.1(6) . . ?
C71B C72B C67B 120.0 . . ?
C71B C72B C74B 128.9(5) . . ?
C67B C72B C74B 111.1(5) . . ?
C72B C71B H71B 120.0 . . ?
C70B C71B C72B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C71B C70B C69B 120.0 . . ?
C71B C70B C76B 123.3(3) . . ?
C69B C70B C76B 116.5(3) . . ?
C70B C69B H69B 120.0 . . ?
C68B C69B C70B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C69B C68B C67B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C72B C67B C64B 109.1(4) . . ?
C68B C67B C64B 130.9(4) . . ?
C68B C67B C72B 120.0 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C74B C73B H73D 109.5 . . ?
C74B C73B H73E 109.5 . . ?
C74B C73B H73F 109.5 . . ?
C65B C74B C73B 108.6(10) . . ?
C65B C74B C75B 113.7(11) . . ?
C72B C74B C65B 100.5(8) . . ?
C72B C74B C73B 114.9(12) . . ?
C72B C74B C75B 110.2(10) . . ?
C73B C74B C75B 108.8(12) . . ?
C74B C75B H75D 109.5 . . ?
C74B C75B H75E 109.5 . . ?
C74B C75B H75F 109.5 . . ?
H75D C75B H75E 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C81B C76B C70B 119.5(3) . . ?
C81B C76B C77B 120.0 . . ?
C77B C76B C70B 120.4(3) . . ?
C76B C81B H81B 120.0 . . ?
C80B C81B C76B 120.0 . . ?
C80B C81B H81B 120.0 . . ?
C81B C80B C79B 120.0 . . ?
C81B C80B C89B 125.6(4) . . ?
C79B C80B C89B 114.4(4) . . ?
C80B C79B C78B 120.0 . . ?
C80B C79B C83B 107.3(4) . . ?
C78B C79B C83B 132.7(4) . . ?
C79B C78B H78B 120.0 . . ?
C77B C78B C79B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C78B C77B C76B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C87B C82B C83B 120.0 . . ?
C87B C82B C89B 127.6(7) . . ?
C83B C82B C89B 112.4(7) . . ?
C82B C87B H87B 120.0 . . ?
C86B C87B C82B 120.0 . . ?
C86B C87B H87B 120.0 . . ?
C87B C86B H86B 120.0 . . ?
C87B C86B C85B 120.0 . . ?
C85B C86B H86B 120.0 . . ?
C86B C85B H85B 120.0 . . ?
C84B C85B C86B 120.0 . . ?
C84B C85B H85B 120.0 . . ?
C85B C84B H84B 120.0 . . ?
C85B C84B C83B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C82B C83B C79B 109.4(6) . . ?
C84B C83B C79B 130.6(6) . . ?
C84B C83B C82B 120.0 . . ?
H88D C88B H88E 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C89B C88B H88D 109.5 . . ?
C89B C88B H88E 109.5 . . ?
C89B C88B H88F 109.5 . . ?
C80B C89B C82B 96.5(7) . . ?
C80B C89B C88B 108.1(6) . . ?
C82B C89B C88B 102.9(6) . . ?
C90B C89B C80B 115.1(7) . . ?
C90B C89B C82B 117.6(7) . . ?
C90B C89B C88B 114.5(10) . . ?
C89B C90B H90D 109.5 . . ?
C89B C90B H90E 109.5 . . ?
C89B C90B H90F 109.5 . . ?
H90D C90B H90E 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
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
C1 C2 1.401(4) . ?
C1 C6 1.362(4) . ?
C1 C13 1.527(4) . ?
C2 C3 1.402(4) . ?
C2 C8 1.437(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(4) . ?
C7 C12 1.389(4) . ?
C7 C13 1.517(4) . ?
C8 C9 1.397(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.401(3) . ?
C11 C12 1.397(4) . ?
C11 C16 1.478(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.544(4) . ?
C13 C15 1.543(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.409(3) . ?
C16 C21 1.410(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(3) . ?
C18 C19 1.404(3) . ?
C18 C29 1.515(3) . ?
C19 C20 1.379(4) . ?
C19 C22 1.466(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.404(3) . ?
C22 C27 1.378(4) . ?
C23 C24 1.371(4) . ?
C23 C29 1.537(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(4) . ?
C25 C26 1.401(4) . ?
C25 C31 1.512(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(4) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C29 1.530(3) . ?
C29 C30 1.517(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.361(4) . ?
C31 C36 1.387(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(4) . ?
C33 C34 1.389(4) . ?
C33 C44 1.537(5) . ?
C34 C35 1.373(4) . ?
C34 C37 1.448(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 C44 1.515(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C44 1.580(7) . ?
C44 C45 1.527(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47A C46A 1.3900 . ?
C47A C48A 1.3900 . ?
C47A C53A 1.459(8) . ?
C46A C51A 1.3900 . ?
C46A C59A 1.501(11) . ?
C51A H51A 0.9300 . ?
C51A C50A 1.3900 . ?
C50A H50A 0.9300 . ?
C50A C49A 1.3900 . ?
C49A H49A 0.9300 . ?
C49A C48A 1.3900 . ?
C48A H48A 0.9300 . ?
C56A C57A 1.3900 . ?
C56A C55A 1.3900 . ?
C56A C61A 1.529(8) . ?
C57A H57A 0.9300 . ?
C57A C52A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A C59A 1.523(11) . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9300 . ?
C54A C55A 1.3900 . ?
C55A H55A 0.9300 . ?
C58A H58A 0.9600 . ?
C58A H58B 0.9600 . ?
C58A H58C 0.9600 . ?
C58A C59A 1.575(12) . ?
C59A C60A 1.516(13) . ?
C60A H60A 0.9600 . ?
C60A H60B 0.9600 . ?
C60A H60C 0.9600 . ?
C63A C64A 1.3900 . ?
C63A C62A 1.3900 . ?
C63A C74A 1.503(10) . ?
C64A C65A 1.3900 . ?
C64A C67A 1.481(6) . ?
C65A H65A 0.9300 . ?
C65A C66A 1.3900 . ?
C66A H66A 0.9300 . ?
C66A C61A 1.3900 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9300 . ?
C68A C69A 1.3900 . ?
C68A C67A 1.3900 . ?
C68A C74A 1.530(12) . ?
C69A H69A 0.9300 . ?
C69A C70A 1.3900 . ?
C70A C71A 1.3900 . ?
C70A C76A 1.520(5) . ?
C71A H71A 0.9300 . ?
C71A C72A 1.3900 . ?
C72A H72A 0.9300 . ?
C72A C67A 1.3900 . ?
C73A H73A 0.9600 . ?
C73A H73B 0.9600 . ?
C73A H73C 0.9600 . ?
C73A C74A 1.539(13) . ?
C74A C75A 1.555(14) . ?
C75A H75A 0.9600 . ?
C75A H75B 0.9600 . ?
C75A H75C 0.9600 . ?
C76A C81A 1.3900 . ?
C76A C77A 1.3900 . ?
C81A H81A 0.9300 . ?
C81A C80A 1.3900 . ?
C80A H80A 0.9300 . ?
C80A C79A 1.3900 . ?
C79A C78A 1.3900 . ?
C79A C87A 1.462(5) . ?
C78A C77A 1.3900 . ?
C78A C89A 1.497(7) . ?
C77A H77A 0.9300 . ?
C87A C86A 1.3900 . ?
C87A C82A 1.3900 . ?
C86A H86A 0.9300 . ?
C86A C85A 1.3900 . ?
C85A H85A 0.9300 . ?
C85A C84A 1.3900 . ?
C84A H84A 0.9300 . ?
C84A C83A 1.3900 . ?
C83A H83A 0.9300 . ?
C83A C82A 1.3900 . ?
C82A C89A 1.523(8) . ?
C88A H88A 0.9600 . ?
C88A H88B 0.9600 . ?
C88A H88C 0.9600 . ?
C88A C89A 1.513(9) . ?
C89A C90A 1.479(10) . ?
C90A H90A 0.9600 . ?
C90A H90B 0.9600 . ?
C90A H90C 0.9600 . ?
C47B C46B 1.3900 . ?
C47B C48B 1.3900 . ?
C47B C52B 1.462(8) . ?
C46B C51B 1.3900 . ?
C46B C59B 1.552(13) . ?
C51B H51B 0.9300 . ?
C51B C50B 1.3900 . ?
C50B H50B 0.9300 . ?
C50B C49B 1.3900 . ?
C49B H49B 0.9300 . ?
C49B C48B 1.3900 . ?
C48B H48B 0.9300 . ?
C55B C54B 1.3900 . ?
C55B C56B 1.3900 . ?
C55B C61B 1.516(8) . ?
C54B H54B 0.9300 . ?
C54B C53B 1.3900 . ?
C53B C52B 1.3900 . ?
C53B C59B 1.531(11) . ?
C52B C57B 1.3900 . ?
C57B H57B 0.9300 . ?
C57B C56B 1.3900 . ?
C56B H56B 0.9300 . ?
C58B H58D 0.9600 . ?
C58B H58E 0.9600 . ?
C58B H58F 0.9600 . ?
C58B C59B 1.581(15) . ?
C59B C60B 1.550(16) . ?
C60B H60D 0.9600 . ?
C60B H60E 0.9600 . ?
C60B H60F 0.9600 . ?
C64B C63B 1.3900 . ?
C64B C65B 1.3900 . ?
C64B C67B 1.451(6) . ?
C63B H63B 0.9300 . ?
C63B C62B 1.3900 . ?
C62B H62B 0.9300 . ?
C62B C61B 1.3900 . ?
C61B C66B 1.3900 . ?
C66B H66B 0.9300 . ?
C66B C65B 1.3900 . ?
C65B C74B 1.533(11) . ?
C72B C71B 1.3900 . ?
C72B C67B 1.3900 . ?
C72B C74B 1.512(12) . ?
C71B H71B 0.9300 . ?
C71B C70B 1.3900 . ?
C70B C69B 1.3900 . ?
C70B C76B 1.504(5) . ?
C69B H69B 0.9300 . ?
C69B C68B 1.3900 . ?
C68B H68B 0.9300 . ?
C68B C67B 1.3900 . ?
C73B H73D 0.9600 . ?
C73B H73E 0.9600 . ?
C73B H73F 0.9600 . ?
C73B C74B 1.559(13) . ?
C74B C75B 1.566(13) . ?
C75B H75D 0.9600 . ?
C75B H75E 0.9600 . ?
C75B H75F 0.9600 . ?
C76B C81B 1.3900 . ?
C76B C77B 1.3900 . ?
C81B H81B 0.9300 . ?
C81B C80B 1.3900 . ?
C80B C79B 1.3900 . ?
C80B C89B 1.511(9) . ?
C79B C78B 1.3900 . ?
C79B C83B 1.392(7) . ?
C78B H78B 0.9300 . ?
C78B C77B 1.3900 . ?
C77B H77B 0.9300 . ?
C82B C87B 1.3900 . ?
C82B C83B 1.3900 . ?
C82B C89B 1.530(10) . ?
C87B H87B 0.9300 . ?
C87B C86B 1.3900 . ?
C86B H86B 0.9300 . ?
C86B C85B 1.3900 . ?
C85B H85B 0.9300 . ?
C85B C84B 1.3900 . ?
C84B H84B 0.9300 . ?
C84B C83B 1.3900 . ?
C88B H88D 0.9600 . ?
C88B H88E 0.9600 . ?
C88B H88F 0.9600 . ?
C88B C89B 1.593(12) . ?
C89B C90B 1.475(12) . ?
C90B H90D 0.9600 . ?
C90B H90E 0.9600 . ?
C90B H90F 0.9600 . ?
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
C1 C2 C3 C4 1.3(4) . . . . ?
C1 C2 C8 C7 0.2(3) . . . . ?
C1 C2 C8 C9 178.5(3) . . . . ?
C2 C1 C6 C5 1.0(5) . . . . ?
C2 C1 C13 C7 -2.8(3) . . . . ?
C2 C1 C13 C14 115.2(3) . . . . ?
C2 C1 C13 C15 -121.6(3) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C2 C8 C9 C10 -178.5(3) . . . . ?
C3 C2 C8 C7 -178.0(3) . . . . ?
C3 C2 C8 C9 0.2(5) . . . . ?
C3 C4 C5 C6 2.0(6) . . . . ?
C4 C5 C6 C1 -1.5(5) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C6 C1 C2 C8 -179.4(3) . . . . ?
C6 C1 C13 C7 178.5(3) . . . . ?
C6 C1 C13 C14 -63.6(4) . . . . ?
C6 C1 C13 C15 59.7(4) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C2 C3 C4 179.4(3) . . . . ?
C8 C7 C12 C11 1.0(4) . . . . ?
C8 C7 C13 C1 2.9(3) . . . . ?
C8 C7 C13 C14 -114.1(3) . . . . ?
C8 C7 C13 C15 122.5(3) . . . . ?
C8 C9 C10 C11 2.1(4) . . . . ?
C9 C10 C11 C12 -2.1(4) . . . . ?
C9 C10 C11 C16 177.2(2) . . . . ?
C10 C11 C12 C7 0.6(4) . . . . ?
C10 C11 C16 C17 164.9(2) . . . . ?
C10 C11 C16 C21 -16.3(4) . . . . ?
C11 C16 C17 C18 179.6(2) . . . . ?
C11 C16 C21 C20 179.0(2) . . . . ?
C12 C7 C8 C2 177.5(2) . . . . ?
C12 C7 C8 C9 -1.1(4) . . . . ?
C12 C7 C13 C1 -176.6(3) . . . . ?
C12 C7 C13 C14 66.3(4) . . . . ?
C12 C7 C13 C15 -57.1(4) . . . . ?
C12 C11 C16 C17 -15.7(4) . . . . ?
C12 C11 C16 C21 163.0(2) . . . . ?
C13 C1 C2 C3 -179.8(3) . . . . ?
C13 C1 C2 C8 1.7(3) . . . . ?
C13 C1 C6 C5 179.7(3) . . . . ?
C13 C7 C8 C2 -2.1(3) . . . . ?
C13 C7 C8 C9 179.3(2) . . . . ?
C13 C7 C12 C11 -179.5(3) . . . . ?
C16 C11 C12 C7 -178.8(2) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C16 C17 C18 C29 -178.6(2) . . . . ?
C17 C16 C21 C20 -2.2(4) . . . . ?
C17 C18 C19 C20 -1.5(4) . . . . ?
C17 C18 C19 C22 177.4(2) . . . . ?
C17 C18 C29 C23 -178.1(2) . . . . ?
C17 C18 C29 C28 -60.3(3) . . . . ?
C17 C18 C29 C30 63.8(3) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C18 C19 C22 C23 2.5(3) . . . . ?
C18 C19 C22 C27 -177.5(3) . . . . ?
C19 C18 C29 C23 2.3(3) . . . . ?
C19 C18 C29 C28 120.1(2) . . . . ?
C19 C18 C29 C30 -115.8(2) . . . . ?
C19 C20 C21 C16 1.8(4) . . . . ?
C19 C22 C23 C24 -179.6(2) . . . . ?
C19 C22 C23 C29 -0.9(3) . . . . ?
C19 C22 C27 C26 179.0(3) . . . . ?
C20 C19 C22 C23 -178.9(3) . . . . ?
C20 C19 C22 C27 1.1(5) . . . . ?
C21 C16 C17 C18 0.8(4) . . . . ?
C22 C19 C20 C21 -178.4(2) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C22 C23 C29 C18 -0.8(3) . . . . ?
C22 C23 C29 C28 -118.4(2) . . . . ?
C22 C23 C29 C30 117.7(2) . . . . ?
C23 C22 C27 C26 -1.0(4) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
C23 C24 C25 C31 176.2(2) . . . . ?
C24 C23 C29 C18 177.7(3) . . . . ?
C24 C23 C29 C28 60.0(3) . . . . ?
C24 C23 C29 C30 -63.9(3) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C24 C25 C31 C32 146.8(3) . . . . ?
C24 C25 C31 C36 -37.4(4) . . . . ?
C25 C26 C27 C22 0.4(4) . . . . ?
C25 C31 C32 C33 177.6(3) . . . . ?
C25 C31 C36 C35 -177.0(3) . . . . ?
C26 C25 C31 C32 -35.7(4) . . . . ?
C26 C25 C31 C36 140.2(3) . . . . ?
C27 C22 C23 C24 0.4(4) . . . . ?
C27 C22 C23 C29 179.0(2) . . . . ?
C29 C18 C19 C20 178.2(2) . . . . ?
C29 C18 C19 C22 -3.0(3) . . . . ?
C29 C23 C24 C25 -177.5(2) . . . . ?
C31 C25 C26 C27 -176.9(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C31 C32 C33 C44 -179.3(4) . . . . ?
C32 C31 C36 C35 -1.1(4) . . . . ?
C32 C33 C34 C35 -0.5(4) . . . . ?
C32 C33 C34 C37 -178.9(3) . . . . ?
C32 C33 C44 C38 179.0(3) . . . . ?
C32 C33 C44 C43 63.1(5) . . . . ?
C32 C33 C44 C45 -62.7(6) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C33 C34 C37 C38 0.0(3) . . . . ?
C33 C34 C37 C42 179.3(2) . . . . ?
C34 C33 C44 C38 0.6(4) . . . . ?
C34 C33 C44 C43 -115.3(4) . . . . ?
C34 C33 C44 C45 118.9(4) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C34 C37 C38 C39 179.4(2) . . . . ?
C34 C37 C38 C44 0.4(3) . . . . ?
C34 C37 C42 C41 -179.2(3) . . . . ?
C35 C34 C37 C38 -178.3(3) . . . . ?
C35 C34 C37 C42 1.0(5) . . . . ?
C36 C31 C32 C33 1.8(4) . . . . ?
C37 C34 C35 C36 179.2(3) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C44 C33 -0.6(4) . . . . ?
C37 C38 C44 C43 114.3(3) . . . . ?
C37 C38 C44 C45 -116.0(4) . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C38 C44 C33 -179.5(2) . . . . ?
C39 C38 C44 C43 -64.6(4) . . . . ?
C39 C38 C44 C45 65.2(5) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C42 C37 C38 C44 -178.9(3) . . . . ?
C44 C33 C34 C35 178.1(3) . . . . ?
C44 C33 C34 C37 -0.4(4) . . . . ?
C44 C38 C39 C40 178.7(4) . . . . ?
C47A C46A C51A C50A 0.0 . . . . ?
C47A C46A C59A C52A 4.2(13) . . . . ?
C47A C46A C59A C58A -118.3(11) . . . . ?
C47A C46A C59A C60A 122.0(11) . . . . ?
C47A C53A C54A C55A 175.0(18) . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C46A C47A C53A C52A -5.9(12) . . . . ?
C46A C47A C53A C54A 178.7(10) . . . . ?
C46A C51A C50A C49A 0.0 . . . . ?
C51A C46A C59A C52A -175.5(11) . . . . ?
C51A C46A C59A C58A 62.0(15) . . . . ?
C51A C46A C59A C60A -57.7(15) . . . . ?
C51A C50A C49A C48A 0.0 . . . . ?
C50A C49A C48A C47A 0.0 . . . . ?
C48A C47A C46A C51A 0.0 . . . . ?
C48A C47A C46A C59A -179.7(12) . . . . ?
C48A C47A C53A C52A 174.5(10) . . . . ?
C48A C47A C53A C54A -1(2) . . . . ?
C56A C57A C52A C53A 0.0 . . . . ?
C56A C57A C52A C59A 174.1(16) . . . . ?
C56A C61A C62A C63A 176.5(11) . . . . ?
C57A C56A C55A C54A 0.0 . . . . ?
C57A C56A C61A C66A -22.1(13) . . . . ?
C57A C56A C61A C62A 161.3(7) . . . . ?
C57A C52A C53A C47A -176.0(14) . . . . ?
C57A C52A C53A C54A 0.0 . . . . ?
C57A C52A C59A C46A 177.5(11) . . . . ?
C57A C52A C59A C58A -63.7(17) . . . . ?
C57A C52A C59A C60A 66.6(16) . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C47A C46A C51A -179.6(13) . . . . ?
C53A C47A C46A C59A 0.7(13) . . . . ?
C53A C47A C48A C49A 179.5(17) . . . . ?
C53A C52A C59A C46A -7.9(13) . . . . ?
C53A C52A C59A C58A 110.9(12) . . . . ?
C53A C52A C59A C60A -118.8(11) . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C55A C56A C57A C52A 0.0 . . . . ?
C55A C56A C61A C66A 157.0(8) . . . . ?
C55A C56A C61A C62A -19.6(13) . . . . ?
C59A C46A C51A C50A 179.6(14) . . . . ?
C59A C52A C53A C47A 8.8(13) . . . . ?
C59A C52A C53A C54A -175.1(13) . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C63A C64A C67A C68A 1.4(6) . . . . ?
C63A C64A C67A C72A 177.0(7) . . . . ?
C64A C63A C62A C61A 0.0 . . . . ?
C64A C63A C74A C68A -4.5(13) . . . . ?
C64A C63A C74A C73A 109.4(11) . . . . ?
C64A C63A C74A C75A -128.0(11) . . . . ?
C64A C65A C66A C61A 0.0 . . . . ?
C65A C64A C67A C68A -174.5(7) . . . . ?
C65A C64A C67A C72A 1.1(14) . . . . ?
C65A C66A C61A C56A -176.5(11) . . . . ?
C65A C66A C61A C62A 0.0 . . . . ?
C66A C61A C62A C63A 0.0 . . . . ?
C61A C56A C57A C52A 179.1(13) . . . . ?
C61A C56A C55A C54A -179.1(13) . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C62A C63A C64A C67A -176.5(8) . . . . ?
C62A C63A C74A C68A 174.0(8) . . . . ?
C62A C63A C74A C73A -72.2(14) . . . . ?
C62A C63A C74A C75A 50.5(16) . . . . ?
C68A C69A C70A C71A 0.0 . . . . ?
C68A C69A C70A C76A -179.7(6) . . . . ?
C69A C68A C67A C64A 176.2(7) . . . . ?
C69A C68A C67A C72A 0.0 . . . . ?
C69A C68A C74A C63A -175.3(7) . . . . ?
C69A C68A C74A C73A 69.9(13) . . . . ?
C69A C68A C74A C75A -53.5(16) . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C69A C70A C76A C81A 35.5(5) . . . . ?
C69A C70A C76A C77A -141.1(4) . . . . ?
C70A C71A C72A C67A 0.0 . . . . ?
C70A C76A C81A C80A -176.8(4) . . . . ?
C70A C76A C77A C78A 176.5(4) . . . . ?
C71A C70A C76A C81A -144.2(4) . . . . ?
C71A C70A C76A C77A 39.1(5) . . . . ?
C71A C72A C67A C64A -175.2(9) . . . . ?
C71A C72A C67A C68A 0.0 . . . . ?
C67A C64A C65A C66A 175.5(11) . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C67A C68A C74A C63A 5.3(12) . . . . ?
C67A C68A C74A C73A -109.4(9) . . . . ?
C67A C68A C74A C75A 127.2(10) . . . . ?
C74A C63A C64A C65A 178.6(11) . . . . ?
C74A C63A C64A C67A 2.2(10) . . . . ?
C74A C63A C62A C61A -178.4(13) . . . . ?
C74A C68A C69A C70A -179.3(11) . . . . ?
C74A C68A C67A C64A -4.4(9) . . . . ?
C74A C68A C67A C72A 179.4(9) . . . . ?
C76A C70A C71A C72A 179.7(5) . . . . ?
C76A C81A C80A C79A 0.0 . . . . ?
C81A C76A C77A C78A 0.0 . . . . ?
C81A C80A C79A C78A 0.0 . . . . ?
C81A C80A C79A C87A 177.7(5) . . . . ?
C80A C79A C78A C77A 0.0 . . . . ?
C80A C79A C78A C89A -175.7(5) . . . . ?
C80A C79A C87A C86A 1.4(7) . . . . ?
C80A C79A C87A C82A 176.0(3) . . . . ?
C79A C78A C77A C76A 0.0 . . . . ?
C79A C78A C89A C82A -3.7(5) . . . . ?
C79A C78A C89A C88A -122.8(6) . . . . ?
C79A C78A C89A C90A 114.4(7) . . . . ?
C79A C87A C86A C85A 174.1(5) . . . . ?
C79A C87A C82A C83A -175.4(4) . . . . ?
C79A C87A C82A C89A 3.7(5) . . . . ?
C78A C79A C87A C86A 179.3(3) . . . . ?
C78A C79A C87A C82A -6.1(4) . . . . ?
C77A C76A C81A C80A 0.0 . . . . ?
C77A C78A C89A C82A -178.9(3) . . . . ?
C77A C78A C89A C88A 62.0(8) . . . . ?
C77A C78A C89A C90A -60.9(8) . . . . ?
C87A C79A C78A C77A -178.2(4) . . . . ?
C87A C79A C78A C89A 6.1(5) . . . . ?
C87A C86A C85A C84A 0.0 . . . . ?
C87A C82A C89A C78A -0.1(5) . . . . ?
C87A C82A C89A C88A 120.1(6) . . . . ?
C87A C82A C89A C90A -122.4(6) . . . . ?
C86A C87A C82A C83A 0.0 . . . . ?
C86A C87A C82A C89A 179.1(5) . . . . ?
C86A C85A C84A C83A 0.0 . . . . ?
C85A C84A C83A C82A 0.0 . . . . ?
C84A C83A C82A C87A 0.0 . . . . ?
C84A C83A C82A C89A -178.9(6) . . . . ?
C83A C82A C89A C78A 178.8(4) . . . . ?
C83A C82A C89A C88A -61.0(8) . . . . ?
C83A C82A C89A C90A 56.6(7) . . . . ?
C82A C87A C86A C85A 0.0 . . . . ?
C89A C78A C77A C76A 174.9(6) . . . . ?
C47B C46B C51B C50B 0.0 . . . . ?
C47B C46B C59B C53B -6.3(15) . . . . ?
C47B C46B C59B C58B -116.3(13) . . . . ?
C47B C46B C59B C60B 113.9(14) . . . . ?
C47B C52B C57B C56B 172.2(19) . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C46B C47B C52B C53B -0.9(13) . . . . ?
C46B C47B C52B C57B -173.8(11) . . . . ?
C46B C51B C50B C49B 0.0 . . . . ?
C51B C46B C59B C53B 177.2(12) . . . . ?
C51B C46B C59B C58B 67.2(19) . . . . ?
C51B C46B C59B C60B -63(2) . . . . ?
C51B C50B C49B C48B 0.0 . . . . ?
C50B C49B C48B C47B 0.0 . . . . ?
C48B C47B C46B C51B 0.0 . . . . ?
C48B C47B C46B C59B -176.9(15) . . . . ?
C48B C47B C52B C53B -179.0(11) . . . . ?
C48B C47B C52B C57B 8(2) . . . . ?
C55B C54B C53B C52B 0.0 . . . . ?
C55B C54B C53B C59B -168.8(16) . . . . ?
C55B C61B C66B C65B -179.9(10) . . . . ?
C54B C55B C56B C57B 0.0 . . . . ?
C54B C55B C61B C62B -24.6(12) . . . . ?
C54B C55B C61B C66B 155.3(7) . . . . ?
C54B C53B C52B C47B -173.8(15) . . . . ?
C54B C53B C52B C57B 0.0 . . . . ?
C54B C53B C59B C46B 175.3(12) . . . . ?
C54B C53B C59B C58B -70.7(19) . . . . ?
C54B C53B C59B C60B 46.0(19) . . . . ?
C53B C52B C57B C56B 0.0 . . . . ?
C52B C47B C46B C51B -178.3(15) . . . . ?
C52B C47B C46B C59B 4.8(15) . . . . ?
C52B C47B C48B C49B 177.9(19) . . . . ?
C52B C53B C59B C46B 5.8(15) . . . . ?
C52B C53B C59B C58B 119.8(14) . . . . ?
C52B C53B C59B C60B -123.5(13) . . . . ?
C52B C57B C56B C55B 0.0 . . . . ?
C56B C55B C54B C53B 0.0 . . . . ?
C56B C55B C61B C62B 148.6(8) . . . . ?
C56B C55B C61B C66B -31.6(13) . . . . ?
C59B C46B C51B C50B 176.2(18) . . . . ?
C59B C53B C52B C47B -3.4(14) . . . . ?
C59B C53B C52B C57B 170.4(14) . . . . ?
C64B C63B C62B C61B 0.0 . . . . ?
C64B C65B C74B C72B -3.7(12) . . . . ?
C64B C65B C74B C73B 117.3(12) . . . . ?
C64B C65B C74B C75B -121.4(9) . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C63B C64B C65B C74B -178.4(11) . . . . ?
C63B C64B C67B C72B -179.5(7) . . . . ?
C63B C64B C67B C68B 2.3(14) . . . . ?
C63B C62B C61B C55B 179.9(10) . . . . ?
C63B C62B C61B C66B 0.0 . . . . ?
C62B C61B C66B C65B 0.0 . . . . ?
C61B C55B C54B C53B 173.1(13) . . . . ?
C61B C55B C56B C57B -173.1(13) . . . . ?
C61B C66B C65B C64B 0.0 . . . . ?
C61B C66B C65B C74B 178.1(13) . . . . ?
C66B C65B C74B C72B 178.1(7) . . . . ?
C66B C65B C74B C73B -60.9(15) . . . . ?
C66B C65B C74B C75B 60.4(14) . . . . ?
C65B C64B C63B C62B 0.0 . . . . ?
C65B C64B C67B C72B -1.8(6) . . . . ?
C65B C64B C67B C68B 180.0(6) . . . . ?
C72B C71B C70B C69B 0.0 . . . . ?
C72B C71B C70B C76B 174.8(5) . . . . ?
C71B C72B C67B C64B -178.4(7) . . . . ?
C71B C72B C67B C68B 0.0 . . . . ?
C71B C72B C74B C65B -179.9(7) . . . . ?
C71B C72B C74B C73B 63.6(13) . . . . ?
C71B C72B C74B C75B -59.6(14) . . . . ?
C71B C70B C69B C68B 0.0 . . . . ?
C71B C70B C76B C81B 33.6(5) . . . . ?
C71B C70B C76B C77B -148.3(3) . . . . ?
C70B C69B C68B C67B 0.0 . . . . ?
C70B C76B C81B C80B 178.1(3) . . . . ?
C70B C76B C77B C78B -178.1(3) . . . . ?
C69B C70B C76B C81B -151.4(3) . . . . ?
C69B C70B C76B C77B 26.6(4) . . . . ?
C69B C68B C67B C64B 178.0(9) . . . . ?
C69B C68B C67B C72B 0.0 . . . . ?
C67B C64B C63B C62B 177.5(10) . . . . ?
C67B C64B C65B C66B -178.0(8) . . . . ?
C67B C64B C65B C74B 3.5(10) . . . . ?
C67B C72B C71B C70B 0.0 . . . . ?
C67B C72B C74B C65B 2.5(12) . . . . ?
C67B C72B C74B C73B -113.9(10) . . . . ?
C67B C72B C74B C75B 122.8(8) . . . . ?
C74B C72B C71B C70B -177.3(11) . . . . ?
C74B C72B C67B C64B -0.6(9) . . . . ?
C74B C72B C67B C68B 177.8(9) . . . . ?
C76B C70B C69B C68B -175.2(5) . . . . ?
C76B C81B C80B C79B 0.0 . . . . ?
C76B C81B C80B C89B 180.0 . . . . ?
C81B C76B C77B C78B 0.0 . . . . ?
C81B C80B C79B C78B 0.0 . . . . ?
C81B C80B C79B C83B 180.0 . . . . ?
C81B C80B C89B C82B 180.0 . . . . ?
C81B C80B C89B C88B -74.1(7) . . . . ?
C81B C80B C89B C90B 55.3(9) . . . . ?
C80B C79B C78B C77B 0.0 . . . . ?
C80B C79B C83B C82B 0.0 . . . . ?
C80B C79B C83B C84B 180.0 . . . . ?
C79B C80B C89B C82B 0.0 . . . . ?
C79B C80B C89B C88B 105.9(7) . . . . ?
C79B C80B C89B C90B -124.7(9) . . . . ?
C79B C78B C77B C76B 0.0 . . . . ?
C78B C79B C83B C82B 180.0 . . . . ?
C78B C79B C83B C84B 0.0 . . . . ?
C77B C76B C81B C80B 0.0 . . . . ?
C82B C87B C86B C85B 0.0 . . . . ?
C87B C82B C83B C79B -180.0 . . . . ?
C87B C82B C83B C84B 0.0 . . . . ?
C87B C82B C89B C80B 180.0 . . . . ?
C87B C82B C89B C88B 69.7(6) . . . . ?
C87B C82B C89B C90B -57.2(9) . . . . ?
C87B C86B C85B C84B 0.0 . . . . ?
C86B C85B C84B C83B 0.0 . . . . ?
C85B C84B C83B C79B 180.0 . . . . ?
C85B C84B C83B C82B 0.0 . . . . ?
C83B C79B C78B C77B 180.0 . . . . ?
C83B C82B C87B C86B 0.0 . . . . ?
C83B C82B C89B C80B 0.0 . . . . ?
C83B C82B C89B C88B -110.3(6) . . . . ?
C83B C82B C89B C90B 122.8(9) . . . . ?
C89B C80B C79B C78B -180.0 . . . . ?
C89B C80B C79B C83B 0.0 . . . . ?
C89B C82B C87B C86B -180.0 . . . . ?
C89B C82B C83B C79B 0.0 . . . . ?
C89B C82B C83B C84B 180.0 . . . . ?
