#------------------------------------------------------------------------------
#$Date: 2015-09-24 14:30:16 +0300 (Thu, 24 Sep 2015) $
#$Revision: 158281 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/78/7117839.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_7117839
loop_
_publ_author_name
'Ping Li'
'Josef M. Maier'
'Jungwun Hwang'
'Mark D. Smith'
'Jeanette A. Krause'
'Brian T. Mullis'
'Sharon M. S. Strickland'
'Ken D. Shimizu'
_publ_section_title
;
 Solvent-induced reversible solid-state colour change of an intramolecular
 charge-transfer complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              14809
_journal_paper_doi               10.1039/C5cc06140G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C72 H54 N2 O8'
_chemical_formula_sum            'C72 H54 N2 O8'
_chemical_formula_weight         1075.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-11-17
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2015-07-12 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                108.388(2)
_cell_angle_beta                 98.716(2)
_cell_angle_gamma                104.328(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4849(7)
_cell_length_b                   12.6610(11)
_cell_length_c                   13.7331(12)
_cell_measurement_reflns_used    7606
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.043
_cell_measurement_theta_min      2.790
_cell_volume                     1313.5(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_laue_measured_fraction_full 0.986
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        29.200
_diffrn_reflns_theta_max         29.223
_diffrn_reflns_theta_min         2.089
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0886 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.9041.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      .
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         5423
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0518
_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)+(0.0398P)²+0.7072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                3769
_reflns_number_total             5423
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc06140g2.cif.txt
_cod_data_source_block           usca048_0m
_cod_database_code               7117839
_shelxl_version_number           2014/6
_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   0.999
_shelx_estimated_absorpt_t_min   0.993
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C32A, C32B}
3. Restrained distances
 C9-O3A \\sim C9-O3B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O4A) \\sim Ueq, Uanis(O4B) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C17A) = Uanis(C17B)
Uanis(O4A) = Uanis(O4B)
Uanis(O3A) = Uanis(O3B)
Uanis(C14A) = Uanis(C14B)
Uanis(C31A) = Uanis(C26B)
Uanis(C15A) = Uanis(C15B)
Uanis(C32A) = Uanis(C32B)
Uanis(C36A) = Uanis(C36B)
5. Same fragment restrains
{O3A, O4A, C14A, C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A,
C25A, C26A, C27A, C28A, C29A, C30A, C31A}
as
{O3B, O4B, C14B, C15B, C16B, C17B, C18B, C19B, C20B, C21B, C22B, C23B, C24B,
C25B, C26B, C27B, C28B, C29B, C30B, C31B}
{C32A, C33A, C34A, C35A, C36A}
as
{C32B, C33B, C34B, C35B, C36B}
6. Others
 Sof(O3B)=Sof(O4B)=Sof(C14B)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)=Sof(C17B)=
 Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(C21B)=Sof(C22B)=
 Sof(C23B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26B)=
 Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(C30B)=Sof(H30B)=
 Sof(C31B)=Sof(H31B)=1-FVAR(1)
 Sof(O3A)=Sof(O4A)=Sof(C14A)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(C17A)=
 Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C21A)=Sof(C22A)=
 Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(C30A)=Sof(H30A)=
 Sof(C31A)=Sof(H31A)=FVAR(1)
 Sof(C32B)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34B)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=Sof(C35B)=Sof(H35C)=Sof(H35D)=Sof(C36B)=Sof(H36D)=
 Sof(H36E)=Sof(H36F)=1-FVAR(2)
 Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34A)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C36A)=Sof(H36A)=
 Sof(H36B)=Sof(H36C)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15B), C15B(H15C,H15D), C35A(H35A,H35B), C35B(H35C,H35D)
7.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C18A(H18A), C19A(H19A),
 C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C30A(H30A),
 C31A(H31A), C18B(H18B), C19B(H19B), C24B(H24B), C25B(H25B), C26B(H26B),
 C27B(H27B), C28B(H28B), C30B(H30B), C31B(H31B)
7.c Idealised Me refined as rotating group:
 C33A(H33A,H33B,H33C), C34A(H34A,H34B,H34C), C36A(H36A,H36B,H36C), C33B(H33D,
 H33E,H33F), C34B(H34D,H34E,H34F), C36B(H36D,H36E,H36F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
O1 O 0.34724(18) 0.19584(12) 0.22580(11) 0.0415(4) Uani 1 1 d . . . . .
O2 O -0.00255(18) 0.40173(12) 0.33499(11) 0.0428(4) Uani 1 1 d . . . . .
N1 N 0.17156(19) 0.29856(13) 0.28139(12) 0.0295(4) Uani 1 1 d . . . . .
C1 C 0.3292(2) 0.28020(16) 0.29028(15) 0.0318(4) Uani 1 1 d . . . . .
C2 C 0.4664(2) 0.36642(15) 0.38173(14) 0.0290(4) Uani 1 1 d . . . . .
C3 C 0.4351(2) 0.46072(15) 0.45553(14) 0.0271(4) Uani 1 1 d . . . . .
C4 C 0.2765(2) 0.47699(15) 0.44135(14) 0.0291(4) Uani 1 1 d . . . . .
C5 C 0.1372(2) 0.39317(16) 0.35016(15) 0.0312(4) Uani 1 1 d . . . . .
C6 C 0.6223(2) 0.35269(16) 0.39649(15) 0.0338(4) Uani 1 1 d . . . . .
H6 H 0.6432 0.2897 0.3463 0.041 Uiso 1 1 calc R . . . .
C7 C 0.2491(2) 0.56907(16) 0.51482(15) 0.0338(4) Uani 1 1 d . . . . .
H7 H 0.1416 0.5796 0.5052 0.041 Uiso 1 1 calc R . . . .
C8 C 0.0333(2) 0.20703(15) 0.20022(15) 0.0300(4) Uani 1 1 d . . . . .
C9 C 0.0140(2) 0.19213(16) 0.09532(15) 0.0338(5) Uani 1 1 d . . . . .
C10 C -0.1086(3) 0.09809(18) 0.01878(16) 0.0395(5) Uani 1 1 d . . . . .
H10 H -0.1197 0.0875 -0.0538 0.047 Uiso 1 1 calc R . . . .
C11 C -0.2167(3) 0.01820(17) 0.04768(16) 0.0400(5) Uani 1 1 d . . . . .
H11 H -0.2998 -0.0481 -0.0058 0.048 Uiso 1 1 calc R . . . .
C12 C -0.2055(2) 0.03352(17) 0.15366(16) 0.0364(5) Uani 1 1 d . . . . .
C13 C -0.0790(2) 0.12919(17) 0.22861(16) 0.0347(5) Uani 1 1 d . . . . .
H13 H -0.0688 0.1419 0.3016 0.042 Uiso 1 1 calc R . . . .
O3A O 0.1350(8) 0.2667(5) 0.0663(8) 0.0377(11) Uani 0.721(3) 1 d . . P A 1
O4A O -0.0388(5) 0.3715(4) 0.0535(5) 0.0829(15) Uani 0.721(3) 1 d . U P A 1
C14A C 0.0955(5) 0.3591(5) 0.0524(7) 0.0435(12) Uani 0.721(3) 1 d . . P A 1
C15A C 0.2410(4) 0.4355(3) 0.0298(3) 0.0409(9) Uani 0.721(3) 1 d . . P A 1
H15A H 0.2093 0.5012 0.0174 0.049 Uiso 0.721(3) 1 calc R . P A 1
H15B H 0.2654 0.3890 -0.0356 0.049 Uiso 0.721(3) 1 calc R . P A 1
C16A C 0.3978(4) 0.4845(2) 0.1199(2) 0.0380(8) Uani 0.721(3) 1 d . . P A 1
C17A C 0.4152(18) 0.5787(15) 0.2126(11) 0.0349(9) Uani 0.721(3) 1 d . . P A 1
C18A C 0.2821(4) 0.6293(2) 0.2302(2) 0.0397(8) Uani 0.721(3) 1 d . . P A 1
H18A H 0.1789 0.5986 0.1776 0.048 Uiso 0.721(3) 1 calc R . P A 1
C19A C 0.3026(7) 0.7196(6) 0.3205(5) 0.0408(15) Uani 0.721(3) 1 d . . P A 1
H19A H 0.2124 0.7504 0.3307 0.049 Uiso 0.721(3) 1 calc R . P A 1
C20A C 0.4557(6) 0.7701(4) 0.4012(4) 0.0376(9) Uani 0.721(3) 1 d . . P A 1
C21A C 0.5900(5) 0.7238(3) 0.3866(3) 0.0347(10) Uani 0.721(3) 1 d . . P A 1
C22A C 0.5671(4) 0.6257(3) 0.2932(3) 0.0341(7) Uani 0.721(3) 1 d . . P A 1
C23A C 0.7010(7) 0.5777(5) 0.2797(4) 0.0349(14) Uani 0.721(3) 1 d . . P A 1
C24A C 0.6763(8) 0.4808(5) 0.1885(5) 0.0425(13) Uani 0.721(3) 1 d . . P A 1
H24A H 0.7618 0.4448 0.1801 0.051 Uiso 0.721(3) 1 calc R . P A 1
C25A C 0.5283(4) 0.4366(3) 0.1101(3) 0.0415(8) Uani 0.721(3) 1 d . . P A 1
H25A H 0.5153 0.3717 0.0478 0.050 Uiso 0.721(3) 1 calc R . P A 1
C26A C 0.4788(6) 0.8651(4) 0.4939(4) 0.0423(10) Uani 0.721(3) 1 d . . P A 1
H26A H 0.3885 0.8951 0.5058 0.051 Uiso 0.721(3) 1 calc R . P A 1
C27A C 0.6319(5) 0.9163(3) 0.5691(3) 0.0472(8) Uani 0.721(3) 1 d . . P A 1
H27A H 0.6457 0.9812 0.6316 0.057 Uiso 0.721(3) 1 calc R . P A 1
C28A C 0.7636(4) 0.8732(3) 0.5534(2) 0.0428(8) Uani 0.721(3) 1 d . . P A 1
H28A H 0.8687 0.9104 0.6045 0.051 Uiso 0.721(3) 1 calc R . P A 1
C29A C 0.7458(10) 0.7758(6) 0.4635(5) 0.0349(14) Uani 0.721(3) 1 d . . P A 1
C30A C 0.8776(5) 0.7255(3) 0.4464(3) 0.0406(9) Uani 0.721(3) 1 d . . P A 1
H30A H 0.9837 0.7605 0.4965 0.049 Uiso 0.721(3) 1 calc R . P A 1
C31A C 0.8540(6) 0.6300(5) 0.3612(5) 0.0434(12) Uani 0.721(3) 1 d . . P A 1
H31A H 0.9417 0.5960 0.3546 0.052 Uiso 0.721(3) 1 calc R . P A 1
O3B O 0.118(2) 0.2841(16) 0.075(2) 0.0377(11) Uani 0.279(3) 1 d . . P A 2
O4B O -0.1002(15) 0.3397(13) 0.0223(15) 0.0829(15) Uani 0.279(3) 1 d . U P A 2
C14B C 0.0454(16) 0.3509(16) 0.035(2) 0.0435(12) Uani 0.279(3) 1 d . . P A 2
C15B C 0.1762(12) 0.4524(8) 0.0308(7) 0.0409(9) Uani 0.279(3) 1 d . . P A 2
H15C H 0.2665 0.4251 0.0038 0.049 Uiso 0.279(3) 1 calc R . P A 2
H15D H 0.1250 0.4838 -0.0189 0.049 Uiso 0.279(3) 1 calc R . P A 2
C16B C 0.2501(8) 0.5477(6) 0.1381(5) 0.0373(19) Uani 0.279(3) 1 d . . P A 2
C17B C 0.407(5) 0.563(4) 0.201(3) 0.0349(9) Uani 0.279(3) 1 d . . P A 2
C18B C 0.5142(11) 0.4942(7) 0.1656(7) 0.043(2) Uani 0.279(3) 1 d . . P A 2
H18B H 0.4740 0.4289 0.1004 0.051 Uiso 0.279(3) 1 calc R . P A 2
C19B C 0.6705(14) 0.5219(11) 0.2246(10) 0.037(3) Uani 0.279(3) 1 d . . P A 2
H19B H 0.7399 0.4767 0.1988 0.045 Uiso 0.279(3) 1 calc R . P A 2
C20B C 0.7358(18) 0.6159(13) 0.3241(10) 0.035(3) Uani 0.279(3) 1 d . . P A 2
C21B C 0.6353(11) 0.6879(8) 0.3613(8) 0.041(3) Uani 0.279(3) 1 d . . P A 2
C22B C 0.4721(9) 0.6600(6) 0.2995(5) 0.0355(19) Uani 0.279(3) 1 d . . P A 2
C23B C 0.3710(15) 0.7295(13) 0.3390(12) 0.032(3) Uani 0.279(3) 1 d . . P A 2
C24B C 0.2120(13) 0.7064(8) 0.2758(8) 0.048(3) Uani 0.279(3) 1 d . . P A 2
H24B H 0.1431 0.7523 0.3010 0.057 Uiso 0.279(3) 1 calc R . P A 2
C25B C 0.1535(9) 0.6170(6) 0.1765(6) 0.042(2) Uani 0.279(3) 1 d . . P A 2
H25B H 0.0455 0.6032 0.1343 0.051 Uiso 0.279(3) 1 calc R . P A 2
C26B C 0.902(2) 0.6537(16) 0.3787(15) 0.0434(12) Uani 0.279(3) 1 d . . P A 2
H26B H 0.9753 0.6129 0.3505 0.052 Uiso 0.279(3) 1 calc R . P A 2
C27B C 0.9672(14) 0.7508(9) 0.4748(9) 0.053(3) Uani 0.279(3) 1 d . . P A 2
H27B H 1.0800 0.7717 0.5138 0.064 Uiso 0.279(3) 1 calc R . P A 2
C28B C 0.8648(14) 0.8156(8) 0.5119(7) 0.049(2) Uani 0.279(3) 1 d . . P A 2
H28B H 0.9091 0.8821 0.5761 0.059 Uiso 0.279(3) 1 calc R . P A 2
C29B C 0.698(2) 0.7855(17) 0.4574(15) 0.038(5) Uani 0.279(3) 1 d . . P A 2
C30B C 0.5904(12) 0.8516(7) 0.4978(7) 0.045(2) Uani 0.279(3) 1 d . . P A 2
H30B H 0.6288 0.9144 0.5646 0.054 Uiso 0.279(3) 1 calc R . P A 2
C31B C 0.4370(14) 0.8220(11) 0.4389(9) 0.043(3) Uani 0.279(3) 1 d . . P A 2
H31B H 0.3662 0.8656 0.4653 0.051 Uiso 0.279(3) 1 calc R . P A 2
C32A C -0.3234(3) -0.05594(19) 0.18506(18) 0.0456(5) Uani 0.879(4) 1 d . . P B
1
C33A C -0.3154(4) -0.0071(2) 0.3050(2) 0.0547(8) Uani 0.879(4) 1 d . . P B 1
H33A H -0.2015 0.0086 0.3461 0.082 Uiso 0.879(4) 1 calc GR . P B 1
H33B H -0.3952 -0.0649 0.3222 0.082 Uiso 0.879(4) 1 calc GR . P B 1
H33C H -0.3444 0.0658 0.3227 0.082 Uiso 0.879(4) 1 calc GR . P B 1
C34A C -0.5042(3) -0.0839(3) 0.1267(3) 0.0635(9) Uani 0.879(4) 1 d . . P B 1
H34A H -0.5339 -0.0114 0.1416 0.095 Uiso 0.879(4) 1 calc GR . P B 1
H34B H -0.5784 -0.1379 0.1504 0.095 Uiso 0.879(4) 1 calc GR . P B 1
H34C H -0.5170 -0.1206 0.0503 0.095 Uiso 0.879(4) 1 calc GR . P B 1
C35A C -0.2726(3) -0.1666(2) 0.1589(2) 0.0479(7) Uani 0.879(4) 1 d . . P B 1
H35A H -0.2805 -0.1974 0.0819 0.058 Uiso 0.879(4) 1 calc R . P B 1
H35B H -0.3552 -0.2260 0.1738 0.058 Uiso 0.879(4) 1 calc R . P B 1
C36A C -0.0980(16) -0.1540(15) 0.2175(10) 0.0583(8) Uani 0.879(4) 1 d . . P B 1
H36A H -0.0149 -0.0909 0.2085 0.087 Uiso 0.879(4) 1 calc GR . P B 1
H36B H -0.0735 -0.2278 0.1887 0.087 Uiso 0.879(4) 1 calc GR . P B 1
H36C H -0.0930 -0.1352 0.2930 0.087 Uiso 0.879(4) 1 calc GR . P B 1
C32B C -0.3234(3) -0.05594(19) 0.18506(18) 0.0456(5) Uani 0.121(4) 1 d . . P B
2
C33B C -0.460(2) -0.002(2) 0.218(2) 0.078(8) Uiso 0.121(4) 1 d . . P B 2
H33D H -0.4121 0.0632 0.2870 0.117 Uiso 0.121(4) 1 calc GR . P B 2
H33E H -0.5530 -0.0615 0.2237 0.117 Uiso 0.121(4) 1 calc GR . P B 2
H33F H -0.5018 0.0280 0.1649 0.117 Uiso 0.121(4) 1 calc GR . P B 2
C34B C -0.422(3) -0.1634(15) 0.0811(12) 0.070(7) Uiso 0.121(4) 1 d . . P B 2
H34D H -0.4819 -0.1373 0.0311 0.105 Uiso 0.121(4) 1 calc GR . P B 2
H34E H -0.5028 -0.2212 0.0976 0.105 Uiso 0.121(4) 1 calc GR . P B 2
H34F H -0.3429 -0.1993 0.0493 0.105 Uiso 0.121(4) 1 calc GR . P B 2
C35B C -0.233(3) -0.0985(19) 0.2587(14) 0.066(7) Uiso 0.121(4) 1 d . . P B 2
H35C H -0.3169 -0.1557 0.2751 0.079 Uiso 0.121(4) 1 calc R . P B 2
H35D H -0.1738 -0.0312 0.3259 0.079 Uiso 0.121(4) 1 calc R . P B 2
C36B C -0.106(12) -0.156(11) 0.218(8) 0.0583(8) Uani 0.121(4) 1 d . . P B 2
H36D H -0.1583 -0.2143 0.1463 0.087 Uiso 0.121(4) 1 calc GR . P B 2
H36E H -0.0689 -0.1938 0.2651 0.087 Uiso 0.121(4) 1 calc GR . P B 2
H36F H -0.0091 -0.0957 0.2164 0.087 Uiso 0.121(4) 1 calc GR . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0140 0.0070 '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
C1 N1 C8 116.64(15) . .
C5 N1 C1 125.02(16) . .
C5 N1 C8 118.12(15) . .
O1 C1 N1 120.24(18) . .
O1 C1 C2 123.02(18) . .
N1 C1 C2 116.73(16) . .
C3 C2 C1 120.01(17) . .
C6 C2 C1 119.87(17) . .
C6 C2 C3 120.09(17) . .
C3 C3 C2 119.4(2) 2_666 .
C4 C3 C2 120.99(17) . .
C4 C3 C3 119.6(2) . 2_666
C3 C4 C5 120.33(16) . .
C7 C4 C3 119.82(17) . .
C7 C4 C5 119.81(17) . .
O2 C5 N1 119.96(18) . .
O2 C5 C4 123.17(17) . .
N1 C5 C4 116.85(17) . .
C2 C6 H6 119.9 . .
C2 C6 C7 120.29(18) . 2_666
C7 C6 H6 119.9 2_666 .
C4 C7 C6 120.79(18) . 2_666
C4 C7 H7 119.6 . .
C6 C7 H7 119.6 2_666 .
C9 C8 N1 121.67(16) . .
C9 C8 C13 119.22(17) . .
C13 C8 N1 119.05(16) . .
C8 C9 O3A 118.9(4) . .
C8 C9 O3B 115.4(12) . .
C10 C9 C8 120.62(17) . .
C10 C9 O3A 120.0(4) . .
C10 C9 O3B 123.8(12) . .
C9 C10 H10 120.1 . .
C9 C10 C11 119.71(18) . .
C11 C10 H10 120.1 . .
C10 C11 H11 119.4 . .
C10 C11 C12 121.15(19) . .
C12 C11 H11 119.4 . .
C11 C12 C32A 120.93(18) . .
C11 C12 C32B 120.93(18) . .
C13 C12 C11 117.34(17) . .
C13 C12 C32A 121.65(18) . .
C13 C12 C32B 121.65(18) . .
C8 C13 H13 119.1 . .
C12 C13 C8 121.83(18) . .
C12 C13 H13 119.1 . .
C14A O3A C9 115.8(4) . .
O3A C14A C15A 109.8(4) . .
O4A C14A O3A 123.0(5) . .
O4A C14A C15A 127.1(4) . .
C14A C15A H15A 109.1 . .
C14A C15A H15B 109.1 . .
C14A C15A C16A 112.3(3) . .
H15A C15A H15B 107.9 . .
C16A C15A H15A 109.1 . .
C16A C15A H15B 109.1 . .
C17A C16A C15A 121.1(4) . .
C25A C16A C15A 119.7(3) . .
C25A C16A C17A 119.2(5) . .
C16A C17A C18A 122.2(4) . .
C16A C17A C22A 119.5(7) . .
C22A C17A C18A 118.3(5) . .
C17A C18A H18A 119.6 . .
C19A C18A C17A 120.7(4) . .
C19A C18A H18A 119.6 . .
C18A C19A H19A 119.1 . .
C18A C19A C20A 121.9(5) . .
C20A C19A H19A 119.1 . .
C21A C20A C19A 119.2(5) . .
C26A C20A C19A 122.1(5) . .
C26A C20A C21A 118.7(5) . .
C20A C21A C22A 119.2(4) . .
C29A C21A C20A 120.2(5) . .
C29A C21A C22A 120.5(4) . .
C17A C22A C21A 120.6(4) . .
C17A C22A C23A 120.2(5) . .
C21A C22A C23A 119.2(4) . .
C22A C23A C31A 118.5(5) . .
C24A C23A C22A 118.7(5) . .
C24A C23A C31A 122.8(5) . .
C23A C24A H24A 119.8 . .
C25A C24A C23A 120.4(5) . .
C25A C24A H24A 119.8 . .
C16A C25A H25A 119.0 . .
C24A C25A C16A 121.9(4) . .
C24A C25A H25A 119.0 . .
C20A C26A H26A 119.5 . .
C27A C26A C20A 121.0(4) . .
C27A C26A H26A 119.5 . .
C26A C27A H27A 119.9 . .
C28A C27A C26A 120.2(3) . .
C28A C27A H27A 119.9 . .
C27A C28A H28A 119.4 . .
C27A C28A C29A 121.2(4) . .
C29A C28A H28A 119.4 . .
C21A C29A C30A 118.5(4) . .
C28A C29A C21A 118.6(6) . .
C28A C29A C30A 122.9(5) . .
C29A C30A H30A 119.4 . .
C31A C30A C29A 121.2(4) . .
C31A C30A H30A 119.4 . .
C23A C31A H31A 119.0 . .
C30A C31A C23A 122.1(5) . .
C30A C31A H31A 119.0 . .
C14B O3B C9 118.7(13) . .
O3B C14B C15B 110.9(10) . .
O4B C14B O3B 122.8(14) . .
O4B C14B C15B 125.2(13) . .
C14B C15B H15C 109.4 . .
C14B C15B H15D 109.4 . .
H15C C15B H15D 108.0 . .
C16B C15B C14B 111.1(12) . .
C16B C15B H15C 109.4 . .
C16B C15B H15D 109.4 . .
C17B C16B C15B 122.0(9) . .
C25B C16B C15B 117.5(7) . .
C25B C16B C17B 120.4(10) . .
C16B C17B C18B 123.2(12) . .
C16B C17B C22B 118.4(15) . .
C22B C17B C18B 118.1(12) . .
C17B C18B H18B 119.9 . .
C19B C18B C17B 120.2(10) . .
C19B C18B H18B 119.9 . .
C18B C19B H19B 118.7 . .
C18B C19B C20B 122.5(11) . .
C20B C19B H19B 118.7 . .
C19B C20B C21B 119.1(12) . .
C26B C20B C19B 122.5(12) . .
C26B C20B C21B 117.4(12) . .
C22B C21B C20B 118.6(9) . .
C22B C21B C29B 120.4(10) . .
C29B C21B C20B 120.9(9) . .
C21B C22B C17B 121.4(11) . .
C21B C22B C23B 118.2(8) . .
C23B C22B C17B 120.4(12) . .
C24B C23B C22B 118.6(11) . .
C24B C23B C31B 122.4(11) . .
C31B C23B C22B 118.9(11) . .
C23B C24B H24B 119.6 . .
C25B C24B C23B 120.7(11) . .
C25B C24B H24B 119.6 . .
C16B C25B C24B 121.0(7) . .
C16B C25B H25B 119.5 . .
C24B C25B H25B 119.5 . .
C20B C26B H26B 119.1 . .
C20B C26B C27B 121.8(15) . .
C27B C26B H26B 119.1 . .
C26B C27B H27B 120.4 . .
C28B C27B C26B 119.2(11) . .
C28B C27B H27B 120.4 . .
C27B C28B H28B 119.3 . .
C27B C28B C29B 121.5(10) . .
C29B C28B H28B 119.3 . .
C21B C29B C30B 120.0(11) . .
C28B C29B C21B 118.6(12) . .
C28B C29B C30B 121.3(11) . .
C29B C30B H30B 121.0 . .
C31B C30B C29B 117.9(10) . .
C31B C30B H30B 121.0 . .
C23B C31B H31B 117.9 . .
C30B C31B C23B 124.3(13) . .
C30B C31B H31B 117.9 . .
C12 C32A C33A 111.34(18) . .
C34A C32A C12 110.47(18) . .
C34A C32A C33A 106.6(2) . .
C34A C32A C35A 110.2(2) . .
C35A C32A C12 108.93(18) . .
C35A C32A C33A 109.3(2) . .
C32A C33A H33A 109.5 . .
C32A C33A H33B 109.5 . .
C32A C33A H33C 109.5 . .
H33A C33A H33B 109.5 . .
H33A C33A H33C 109.5 . .
H33B C33A H33C 109.5 . .
C32A C34A H34A 109.5 . .
C32A C34A H34B 109.5 . .
C32A C34A H34C 109.5 . .
H34A C34A H34B 109.5 . .
H34A C34A H34C 109.5 . .
H34B C34A H34C 109.5 . .
C32A C35A H35A 108.2 . .
C32A C35A H35B 108.2 . .
C32A C35A C36A 116.4(6) . .
H35A C35A H35B 107.3 . .
C36A C35A H35A 108.2 . .
C36A C35A H35B 108.2 . .
C35A C36A H36A 109.5 . .
C35A C36A H36B 109.5 . .
C35A C36A H36C 109.5 . .
H36A C36A H36B 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
C12 C32B C33B 105.6(10) . .
C12 C32B C34B 107.1(9) . .
C33B C32B C34B 103.3(12) . .
C35B C32B C12 113.2(9) . .
C35B C32B C33B 118.7(12) . .
C35B C32B C34B 108.1(12) . .
C32B C33B H33D 109.5 . .
C32B C33B H33E 109.5 . .
C32B C33B H33F 109.5 . .
H33D C33B H33E 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
C32B C34B H34D 109.5 . .
C32B C34B H34E 109.5 . .
C32B C34B H34F 109.5 . .
H34D C34B H34E 109.5 . .
H34D C34B H34F 109.5 . .
H34E C34B H34F 109.5 . .
C32B C35B H35C 108.4 . .
C32B C35B H35D 108.4 . .
C32B C35B C36B 115(3) . .
H35C C35B H35D 107.5 . .
C36B C35B H35C 108.4 . .
C36B C35B H35D 108.4 . .
C35B C36B H36D 109.5 . .
C35B C36B H36E 109.5 . .
C35B C36B H36F 109.5 . .
H36D C36B H36E 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.214(2) .
O2 C5 1.210(2) .
N1 C1 1.407(2) .
N1 C5 1.398(2) .
N1 C8 1.442(2) .
C1 C2 1.479(3) .
C2 C3 1.413(2) .
C2 C6 1.370(3) .
C3 C3 1.406(4) 2_666
C3 C4 1.405(3) .
C4 C5 1.478(3) .
C4 C7 1.376(3) .
C6 H6 0.9500 .
C6 C7 1.399(3) 2_666
C7 C6 1.399(3) 2_666
C7 H7 0.9500 .
C8 C9 1.371(3) .
C8 C13 1.386(2) .
C9 C10 1.368(3) .
C9 O3A 1.409(4) .
C9 O3B 1.408(8) .
C10 H10 0.9500 .
C10 C11 1.388(3) .
C11 H11 0.9500 .
C11 C12 1.391(3) .
C12 C13 1.383(3) .
C12 C32A 1.532(3) .
C12 C32B 1.532(3) .
C13 H13 0.9500 .
O3A C14A 1.354(5) .
O4A C14A 1.190(5) .
C14A C15A 1.506(5) .
C15A H15A 0.9900 .
C15A H15B 0.9900 .
C15A C16A 1.514(5) .
C16A C17A 1.402(7) .
C16A C25A 1.392(4) .
C17A C18A 1.445(10) .
C17A C22A 1.418(6) .
C18A H18A 0.9500 .
C18A C19A 1.347(6) .
C19A H19A 0.9500 .
C19A C20A 1.425(6) .
C20A C21A 1.417(5) .
C20A C26A 1.395(5) .
C21A C22A 1.423(4) .
C21A C29A 1.416(6) .
C22A C23A 1.425(6) .
C23A C24A 1.393(6) .
C23A C31A 1.430(7) .
C24A H24A 0.9500 .
C24A C25A 1.383(7) .
C25A H25A 0.9500 .
C26A H26A 0.9500 .
C26A C27A 1.389(6) .
C27A H27A 0.9500 .
C27A C28A 1.376(4) .
C28A H28A 0.9500 .
C28A C29A 1.399(6) .
C29A C30A 1.432(9) .
C30A H30A 0.9500 .
C30A C31A 1.337(7) .
C31A H31A 0.9500 .
O3B C14B 1.354(12) .
O4B C14B 1.187(11) .
C14B C15B 1.499(11) .
C15B H15C 0.9900 .
C15B H15D 0.9900 .
C15B C16B 1.498(10) .
C16B C17B 1.405(14) .
C16B C25B 1.384(9) .
C17B C18B 1.44(2) .
C17B C22B 1.425(12) .
C18B H18B 0.9500 .
C18B C19B 1.343(12) .
C19B H19B 0.9500 .
C19B C20B 1.417(11) .
C20B C21B 1.428(12) .
C20B C26B 1.381(13) .
C21B C22B 1.406(10) .
C21B C29B 1.409(12) .
C22B C23B 1.420(11) .
C23B C24B 1.396(11) .
C23B C31B 1.413(13) .
C24B H24B 0.9500 .
C24B C25B 1.389(10) .
C25B H25B 0.9500 .
C26B H26B 0.9500 .
C26B C27B 1.407(14) .
C27B H27B 0.9500 .
C27B C28B 1.382(11) .
C28B H28B 0.9500 .
C28B C29B 1.390(12) .
C29B C30B 1.445(15) .
C30B H30B 0.9500 .
C30B C31B 1.318(12) .
C31B H31B 0.9500 .
C32A C33A 1.551(3) .
C32A C34A 1.517(3) .
C32A C35A 1.518(3) .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C35A H35A 0.9900 .
C35A H35B 0.9900 .
C35A C36A 1.519(11) .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
C32B C33B 1.544(10) .
C32B C34B 1.562(10) .
C32B C35B 1.488(10) .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C35B H35C 0.9900 .
C35B H35D 0.9900 .
C35B C36B 1.519(15) .
C36B H36D 0.9800 .
C36B H36E 0.9800 .
C36B H36F 0.9800 .
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
O1 C1 C2 C3 -178.11(17) . . . .
O1 C1 C2 C6 -0.1(3) . . . .
N1 C1 C2 C3 0.7(2) . . . .
N1 C1 C2 C6 178.72(16) . . . .
N1 C8 C9 C10 173.69(18) . . . .
N1 C8 C9 O3A 1.5(4) . . . .
N1 C8 C9 O3B -11.6(8) . . . .
N1 C8 C13 C12 -174.27(18) . . . .
C1 N1 C5 O2 179.20(17) . . . .
C1 N1 C5 C4 -2.7(2) . . . .
C1 N1 C8 C9 -76.1(2) . . . .
C1 N1 C8 C13 101.2(2) . . . .
C1 C2 C3 C3 177.37(18) . . . 2_666
C1 C2 C3 C4 -2.6(2) . . . .
C1 C2 C6 C7 -177.26(16) . . . 2_666
C2 C3 C4 C5 1.9(2) . . . .
C2 C3 C4 C7 179.53(16) . . . .
C3 C2 C6 C7 0.8(3) . . . 2_666
C3 C3 C4 C5 -178.05(18) 2_666 . . .
C3 C3 C4 C7 -0.4(3) 2_666 . . .
C3 C4 C5 O2 178.73(17) . . . .
C3 C4 C5 N1 0.7(2) . . . .
C3 C4 C7 C6 0.3(3) . . . 2_666
C5 N1 C1 O1 -179.17(16) . . . .
C5 N1 C1 C2 2.0(2) . . . .
C5 N1 C8 C9 109.1(2) . . . .
C5 N1 C8 C13 -73.7(2) . . . .
C5 C4 C7 C6 177.97(17) . . . 2_666
C6 C2 C3 C3 -0.6(3) . . . 2_666
C6 C2 C3 C4 179.42(16) . . . .
C7 C4 C5 O2 1.1(3) . . . .
C7 C4 C5 N1 -176.99(15) . . . .
C8 N1 C1 O1 6.4(2) . . . .
C8 N1 C1 C2 -172.49(14) . . . .
C8 N1 C5 O2 -6.4(2) . . . .
C8 N1 C5 C4 171.75(15) . . . .
C8 C9 C10 C11 1.3(3) . . . .
C8 C9 O3A C14A -97.6(8) . . . .
C8 C9 O3B C14B -112(2) . . . .
C9 C8 C13 C12 3.1(3) . . . .
C9 C10 C11 C12 1.6(3) . . . .
C9 O3A C14A O4A -7.5(13) . . . .
C9 O3A C14A C15A 175.8(6) . . . .
C9 O3B C14B O4B 4(4) . . . .
C9 O3B C14B C15B 173.3(18) . . . .
C10 C9 O3A C14A 90.2(8) . . . .
C10 C9 O3B C14B 62(3) . . . .
C10 C11 C12 C13 -2.1(3) . . . .
C10 C11 C12 C32A -179.0(2) . . . .
C10 C11 C12 C32B -179.0(2) . . . .
C11 C12 C13 C8 -0.2(3) . . . .
C11 C12 C32A C33A -167.1(2) . . . .
C11 C12 C32A C34A -48.8(3) . . . .
C11 C12 C32A C35A 72.4(3) . . . .
C11 C12 C32B C33B -100.9(10) . . . .
C11 C12 C32B C34B 8.7(9) . . . .
C11 C12 C32B C35B 127.7(9) . . . .
C12 C32A C35A C36A 62.7(5) . . . .
C12 C32B C35B C36B -58(6) . . . .
C13 C8 C9 C10 -3.6(3) . . . .
C13 C8 C9 O3A -175.8(3) . . . .
C13 C8 C9 O3B 171.1(8) . . . .
C13 C12 C32A C33A 16.2(3) . . . .
C13 C12 C32A C34A 134.4(2) . . . .
C13 C12 C32A C35A -104.4(2) . . . .
C13 C12 C32B C33B 82.4(10) . . . .
C13 C12 C32B C34B -168.1(9) . . . .
C13 C12 C32B C35B -49.1(10) . . . .
O3A C9 C10 C11 173.4(3) . . . .
O3A C14A C15A C16A -60.8(8) . . . .
O4A C14A C15A C16A 122.7(7) . . . .
C14A C15A C16A C17A -77.0(15) . . . .
C14A C15A C16A C25A 104.0(4) . . . .
C15A C16A C17A C18A 4(3) . . . .
C15A C16A C17A C22A -177.1(13) . . . .
C15A C16A C25A C24A 177.8(4) . . . .
C16A C17A C18A C19A 179.7(15) . . . .
C16A C17A C22A C21A 177.9(14) . . . .
C16A C17A C22A C23A 0(3) . . . .
C17A C16A C25A C24A -1.3(14) . . . .
C17A C18A C19A C20A 1.1(16) . . . .
C17A C22A C23A C24A -3.0(15) . . . .
C17A C22A C23A C31A 178.0(14) . . . .
C18A C17A C22A C21A -3(3) . . . .
C18A C17A C22A C23A 179.3(13) . . . .
C18A C19A C20A C21A -0.5(8) . . . .
C18A C19A C20A C26A 178.7(4) . . . .
C19A C20A C21A C22A -1.8(6) . . . .
C19A C20A C21A C29A 177.2(6) . . . .
C19A C20A C26A C27A -177.0(4) . . . .
C20A C21A C22A C17A 3.5(14) . . . .
C20A C21A C22A C23A -178.7(3) . . . .
C20A C21A C29A C28A -0.1(10) . . . .
C20A C21A C29A C30A 179.3(6) . . . .
C20A C26A C27A C28A -0.4(5) . . . .
C21A C20A C26A C27A 2.2(5) . . . .
C21A C22A C23A C24A 179.2(4) . . . .
C21A C22A C23A C31A 0.2(6) . . . .
C21A C29A C30A C31A -1.5(11) . . . .
C22A C17A C18A C19A 1(3) . . . .
C22A C21A C29A C28A 179.0(5) . . . .
C22A C21A C29A C30A -1.7(10) . . . .
C22A C23A C24A C25A 3.7(7) . . . .
C22A C23A C31A C30A -3.3(9) . . . .
C23A C24A C25A C16A -1.6(7) . . . .
C24A C23A C31A C30A 177.7(5) . . . .
C25A C16A C17A C18A -177.1(15) . . . .
C25A C16A C17A C22A 2(3) . . . .
C26A C20A C21A C22A 179.0(3) . . . .
C26A C20A C21A C29A -2.0(7) . . . .
C26A C27A C28A C29A -1.7(7) . . . .
C27A C28A C29A C21A 1.9(10) . . . .
C27A C28A C29A C30A -177.3(6) . . . .
C28A C29A C30A C31A 177.8(7) . . . .
C29A C21A C22A C17A -175.6(15) . . . .
C29A C21A C22A C23A 2.3(7) . . . .
C29A C30A C31A C23A 4.0(10) . . . .
C31A C23A C24A C25A -177.3(5) . . . .
O3B C9 C10 C11 -172.9(9) . . . .
O3B C14B C15B C16B -78(2) . . . .
O4B C14B C15B C16B 91(3) . . . .
C14B C15B C16B C17B 101(4) . . . .
C14B C15B C16B C25B -75.4(11) . . . .
C15B C16B C17B C18B 4(8) . . . .
C15B C16B C17B C22B 177(3) . . . .
C15B C16B C25B C24B 179.3(8) . . . .
C16B C17B C18B C19B 173(4) . . . .
C16B C17B C22B C21B -174(4) . . . .
C16B C17B C22B C23B 8(7) . . . .
C17B C16B C25B C24B 3(4) . . . .
C17B C18B C19B C20B 2(4) . . . .
C17B C22B C23B C24B -4(4) . . . .
C17B C22B C23B C31B 178(4) . . . .
C18B C17B C22B C21B 0(7) . . . .
C18B C17B C22B C23B -179(4) . . . .
C18B C19B C20B C21B -3(2) . . . .
C18B C19B C20B C26B -171.7(16) . . . .
C19B C20B C21B C22B 2(2) . . . .
C19B C20B C21B C29B -177.1(18) . . . .
C19B C20B C26B C27B 176.8(16) . . . .
C20B C21B C22B C17B -1(4) . . . .
C20B C21B C22B C23B 177.8(13) . . . .
C20B C21B C29B C28B 4(3) . . . .
C20B C21B C29B C30B -175.2(17) . . . .
C20B C26B C27B C28B -5(3) . . . .
C21B C20B C26B C27B 8(3) . . . .
C21B C22B C23B C24B 176.7(13) . . . .
C21B C22B C23B C31B -1.1(19) . . . .
C21B C29B C30B C31B -4(3) . . . .
C22B C17B C18B C19B -1(7) . . . .
C22B C21B C29B C28B -175.0(16) . . . .
C22B C21B C29B C30B 5(3) . . . .
C22B C23B C24B C25B 0(2) . . . .
C22B C23B C31B C30B 2(2) . . . .
C23B C24B C25B C16B 0.7(17) . . . .
C24B C23B C31B C30B -175.3(13) . . . .
C25B C16B C17B C18B -180(4) . . . .
C25B C16B C17B C22B -7(7) . . . .
C26B C20B C21B C22B 171.7(15) . . . .
C26B C20B C21B C29B -8(3) . . . .
C26B C27B C28B C29B 1(2) . . . .
C27B C28B C29B C21B -1(3) . . . .
C27B C28B C29B C30B 178.4(15) . . . .
C28B C29B C30B C31B 176.3(17) . . . .
C29B C21B C22B C17B 178(4) . . . .
C29B C21B C22B C23B -2.8(19) . . . .
C29B C30B C31B C23B 0(2) . . . .
C31B C23B C24B C25B 177.9(10) . . . .
C32A C12 C13 C8 176.64(19) . . . .
C33A C32A C35A C36A -59.1(5) . . . .
C34A C32A C35A C36A -175.9(5) . . . .
C32B C12 C13 C8 176.64(19) . . . .
C33B C32B C35B C36B 177(6) . . . .
C34B C32B C35B C36B 60(6) . . . .
