#------------------------------------------------------------------------------
#$Date: 2025-05-14 13:17:04 +0300 (Wed, 14 May 2025) $
#$Revision: 299663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573618.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_1573618
loop_
_publ_author_name
'Wang, Shiyin'
'Liu, Haichao'
'Zhao, Shuaiqiang'
'Wu, Qiaolin'
'Yang, Zhiqiang'
'Yang, Daojie'
'Lv, Yingbo'
'Su, Qing'
'Zhang, Shi-Tong'
'Yang, Bing'
_publ_section_title
;
 A comparative investigation on excimer fluorescence toward its bright
 future.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              3275
_journal_page_last               3284
_journal_paper_doi               10.1039/d4sc08001g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C43 H30 O'
_chemical_formula_sum            'C43 H30 O'
_chemical_formula_weight         562.67
_chemical_name_systematic        4,5-di(anthracen-9-yl)-9,9-dimethyl-9H-xanthene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-11-23 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.153(2)
_cell_angle_beta                 90.817(2)
_cell_angle_gamma                94.909(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1255(5)
_cell_length_b                   17.9972(11)
_cell_length_c                   18.3091(11)
_cell_measurement_reflns_used    9264
_cell_measurement_temperature    302.00
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.52
_cell_volume                     2995.6(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      302.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            168041
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         2.424
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         13770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0663P)²+1.0615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10667
_reflns_number_total             13770
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc08001g2.cif
_cod_data_source_block           mo_wsy_0712_0m
_cod_depositor_comments
;
Adding full bibliography for 1573617--1573618.cif.

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C86 H60 O2'
_cod_original_formula_weight         1125.34
_cod_original_formula_moiety         '2(C43 H30 O)'
_cod_original_formula_units_Z            2
_cod_database_code               1573618
_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.
;
_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.a Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00U(H00U), C00V(H00V), C00X(H00X), C00Z(H00Z), C010(H010),
 C012(H012), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01H(H01H), C01I(H01I),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02C(H02I), C02D(H02E)
2.b Idealised Me refined as rotating group:
 C02B(H02B,H02C,H02D), C02E(H02F,H02G,H02H), C02F(H02J,H02K,H02L), C02G(H02M,
 H02N,H02O)
;
_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
O001 O 0.09512(12) 0.87712(5) 0.22129(6) 0.0438(3) Uani 1 1 d . . . . .
O002 O 0.35776(12) 0.64130(6) 0.72538(6) 0.0457(3) Uani 1 1 d . . . . .
C003 C 0.20254(15) 0.91617(7) 0.08691(7) 0.0335(3) Uani 1 1 d . . . . .
C004 C 0.11177(14) 0.96607(7) 0.12922(8) 0.0347(3) Uani 1 1 d . . . . .
C005 C 0.35655(15) 0.93148(8) 0.08687(8) 0.0360(3) Uani 1 1 d . . . . .
C006 C 0.05935(14) 0.94601(7) 0.19805(8) 0.0338(3) Uani 1 1 d . . . . .
C007 C 0.01601(16) 0.84299(8) 0.27682(7) 0.0367(3) Uani 1 1 d . . . . .
C008 C 0.39787(15) 0.56916(8) 0.72713(8) 0.0371(3) Uani 1 1 d . . . . .
C009 C 0.30645(16) 0.60100(8) 0.55861(8) 0.0382(3) Uani 1 1 d . . . . .
C00A C 0.02687(16) 0.76601(8) 0.28213(7) 0.0374(3) Uani 1 1 d . . . . .
C00B C 0.24294(16) 0.55532(7) 0.61395(8) 0.0369(3) Uani 1 1 d . . . . .
C00C C -0.02024(15) 0.99150(8) 0.24110(8) 0.0376(3) Uani 1 1 d . . . . .
C00D C 0.33912(15) 0.52371(8) 0.67026(8) 0.0371(3) Uani 1 1 d . . . . .
C00E C 0.48829(16) 0.54447(8) 0.78207(8) 0.0410(3) Uani 1 1 d . . . . .
C00F C 0.11770(16) 0.72801(7) 0.22860(8) 0.0368(3) Uani 1 1 d . . . . .
C00G C -0.06696(17) 0.88295(8) 0.32396(8) 0.0411(3) Uani 1 1 d . . . . .
C00H C 0.13568(16) 0.85569(8) 0.04652(7) 0.0367(3) Uani 1 1 d . . . . .
C00I C 0.43142(16) 0.76850(8) 0.73856(8) 0.0400(3) Uani 1 1 d . . . . .
C00J C 0.27061(16) 0.74776(8) 0.22526(8) 0.0412(3) Uani 1 1 d . . . . .
C00K C 0.33036(16) 0.78565(7) 0.67702(8) 0.0384(3) Uani 1 1 d . . . . .
C00L C 0.08951(16) 0.54064(8) 0.61793(8) 0.0391(3) Uani 1 1 d . . . . .
C00M C 0.44532(15) 0.69545(8) 0.76213(8) 0.0386(3) Uani 1 1 d . . . . .
C00N C 0.04939(17) 0.67493(8) 0.17959(8) 0.0410(3) Uani 1 1 d . . . . .
C00O C 0.53906(16) 0.67732(9) 0.81882(8) 0.0417(3) Uani 1 1 d . . . . .
C00P C 0.17742(17) 0.76752(8) 0.68253(8) 0.0411(3) Uani 1 1 d . . . . .
C00Q C 0.44383(16) 0.88855(9) 0.04092(8) 0.0421(3) Uani 1 1 d . . . . .
C00R C 0.22426(18) 0.81292(9) 0.00086(8) 0.0432(3) Uani 1 1 d . . . . .
C00S C 0.08047(17) 1.03526(8) 0.10223(9) 0.0441(3) Uani 1 1 d . . . . .
H00S H 0.112892 1.050147 0.056185 0.053 Uiso 1 1 calc R U . . .
C00T C 0.38797(17) 0.82144(8) 0.61345(8) 0.0422(3) Uani 1 1 d . . . . .
C00U C -0.05154(18) 0.72803(9) 0.33712(9) 0.0468(3) Uani 1 1 d . . . . .
H00U H -0.047086 0.676854 0.342108 0.056 Uiso 1 1 calc R U . . .
C00V C 0.43124(17) 0.98842(9) 0.13128(9) 0.0454(3) Uani 1 1 d . . . . .
H00V H 0.377188 1.016376 0.162153 0.055 Uiso 1 1 calc R U . . .
C00W C 0.21331(18) 0.63091(8) 0.50459(8) 0.0429(3) Uani 1 1 d . . . . .
C00X C 0.37413(18) 0.45020(9) 0.66884(9) 0.0465(3) Uani 1 1 d . . . . .
H00X H 0.335714 0.418370 0.631909 0.056 Uiso 1 1 calc R U . . .
C00Y C -0.00279(17) 0.57113(8) 0.56361(9) 0.0437(3) Uani 1 1 d . . . . .
C00Z C -0.14316(19) 0.84193(10) 0.37803(9) 0.0517(4) Uani 1 1 d . . . . .
H00Z H -0.200100 0.866398 0.410544 0.062 Uiso 1 1 calc R U . . .
C010 C 0.51791(19) 0.82511(9) 0.77498(9) 0.0503(4) Uani 1 1 d . . . . .
H010 H 0.511165 0.874490 0.761482 0.060 Uiso 1 1 calc R U . . .
C011 C 0.35516(18) 0.71694(9) 0.16919(9) 0.0483(4) Uani 1 1 d . . . . .
C012 C -0.01777(17) 0.83331(9) 0.04952(9) 0.0453(3) Uani 1 1 d . . . . .
H012 H -0.077514 0.860157 0.078529 0.054 Uiso 1 1 calc R U . . .
C013 C 0.2899(2) 0.83866(9) 0.55537(9) 0.0474(4) Uani 1 1 d . . . . .
C014 C 0.08167(18) 0.78248(9) 0.62262(9) 0.0464(3) Uani 1 1 d . . . . .
C015 C 0.1373(2) 0.64185(9) 0.12591(9) 0.0504(4) Uani 1 1 d . . . . .
C016 C -0.06365(18) 0.96773(9) 0.31815(9) 0.0454(3) Uani 1 1 d . . . . .
C017 C -0.04743(18) 1.06066(8) 0.21199(10) 0.0475(4) Uani 1 1 d . . . . .
H017 H -0.099442 1.092951 0.239275 0.057 Uiso 1 1 calc R U . . .
C018 C 0.62367(18) 0.73603(10) 0.85240(9) 0.0500(4) Uani 1 1 d . . . . .
H018 H 0.688351 0.726026 0.890112 0.060 Uiso 1 1 calc R U . . .
C019 C 0.46095(18) 0.61950(9) 0.55420(9) 0.0494(4) Uani 1 1 d . . . . .
H019 H 0.523195 0.600921 0.589051 0.059 Uiso 1 1 calc R U . . .
C01A C 0.52173(19) 0.47025(9) 0.77762(9) 0.0490(4) Uani 1 1 d . . . . .
H01A H 0.583022 0.451795 0.812975 0.059 Uiso 1 1 calc R U . . .
C01B C 0.37515(19) 0.83157(9) -0.00158(9) 0.0480(4) Uani 1 1 d . . . . .
H01B H 0.431615 0.805061 -0.032615 0.058 Uiso 1 1 calc R U . . .
C01C C -0.1362(2) 0.76576(10) 0.38450(9) 0.0555(4) Uani 1 1 d . . . . .
H01C H -0.188631 0.739747 0.420893 0.067 Uiso 1 1 calc R U . . .
C01D C 0.2860(2) 0.66475(10) 0.12143(10) 0.0553(4) Uani 1 1 d . . . . .
H01D H 0.341040 0.644440 0.085234 0.066 Uiso 1 1 calc R U . . .
C01E C -0.1048(2) 0.65273(9) 0.17953(10) 0.0521(4) Uani 1 1 d . . . . .
H01E H -0.164566 0.674801 0.212515 0.063 Uiso 1 1 calc R U . . .
C01F C 0.00127(19) 1.08218(9) 0.14351(10) 0.0518(4) Uani 1 1 d . . . . .
H01F H -0.019132 1.128319 0.125022 0.062 Uiso 1 1 calc R U . . .
C01G C 0.53796(19) 0.59674(10) 0.84504(9) 0.0512(4) Uani 1 1 d . . . . .
C01H C 0.11099(19) 0.73639(10) 0.74676(10) 0.0531(4) Uani 1 1 d . . . . .
H01H H 0.169803 0.727703 0.787224 0.064 Uiso 1 1 calc R U . . .
C01I C 0.01998(18) 0.49656(9) 0.67476(10) 0.0493(4) Uani 1 1 d . . . . .
H01I H 0.077473 0.477115 0.711170 0.059 Uiso 1 1 calc R U . . .
C01J C 0.1543(2) 0.75210(10) -0.04006(10) 0.0577(4) Uani 1 1 d . . . . .
H01J H 0.210282 0.725030 -0.070815 0.069 Uiso 1 1 calc R U . . .
C01K C 0.06158(19) 0.61512(9) 0.50853(9) 0.0491(4) Uani 1 1 d . . . . .
H01K H 0.001521 0.634599 0.473234 0.059 Uiso 1 1 calc R U . . .
C01L C 0.1408(2) 0.81751(10) 0.56070(9) 0.0520(4) Uani 1 1 d . . . . .
H01L H 0.078485 0.826993 0.521814 0.062 Uiso 1 1 calc R U . . .
C01M C 0.57979(18) 1.00259(10) 0.12935(11) 0.0563(4) Uani 1 1 d . . . . .
H01M H 0.625903 1.039823 0.159042 0.068 Uiso 1 1 calc R U . . .
C01N C 0.66486(18) 0.96146(11) 0.08283(11) 0.0598(5) Uani 1 1 d . . . . .
H01N H 0.766255 0.972317 0.081329 0.072 Uiso 1 1 calc R U . . .
C01O C 0.34662(19) 0.79804(10) 0.27607(10) 0.0524(4) Uani 1 1 d . . . . .
H01O H 0.294964 0.817683 0.313958 0.063 Uiso 1 1 calc R U . . .
C01P C 0.6135(2) 0.80879(10) 0.83086(10) 0.0568(4) Uani 1 1 d . . . . .
H01P H 0.671314 0.847149 0.854056 0.068 Uiso 1 1 calc R U . . .
C01Q C 0.59926(18) 0.90629(11) 0.04041(10) 0.0550(4) Uani 1 1 d . . . . .
H01Q H 0.656655 0.879329 0.010262 0.066 Uiso 1 1 calc R U . . .
C01R C -0.15842(19) 0.55420(10) 0.56781(11) 0.0576(4) Uani 1 1 d . . . . .
H01R H -0.219357 0.572905 0.532446 0.069 Uiso 1 1 calc R U . . .
C01S C 0.5191(2) 0.66369(11) 0.50016(11) 0.0580(4) Uani 1 1 d . . . . .
H01S H 0.620208 0.675618 0.498950 0.070 Uiso 1 1 calc R U . . .
C01T C 0.4660(2) 0.42376(9) 0.72208(10) 0.0537(4) Uani 1 1 d . . . . .
H01T H 0.490074 0.374613 0.720281 0.064 Uiso 1 1 calc R U . . .
C01U C -0.0787(2) 0.77354(10) 0.01088(10) 0.0576(4) Uani 1 1 d . . . . .
H01U H -0.178620 0.759294 0.014796 0.069 Uiso 1 1 calc R U . . .
C01V C 0.5088(2) 0.74070(12) 0.16491(12) 0.0653(5) Uani 1 1 d . . . . .
H01V H 0.563987 0.722001 0.127856 0.078 Uiso 1 1 calc R U . . .
C01W C 0.5413(2) 0.84205(10) 0.60390(10) 0.0557(4) Uani 1 1 d . . . . .
H01W H 0.608286 0.829413 0.639540 0.067 Uiso 1 1 calc R U . . .
C01X C 0.2804(2) 0.67604(10) 0.44799(9) 0.0549(4) Uani 1 1 d . . . . .
H01X H 0.221312 0.694978 0.411946 0.066 Uiso 1 1 calc R U . . .
C01Y C 0.0087(2) 0.73290(11) -0.03518(11) 0.0631(5) Uani 1 1 d . . . . .
H01Y H -0.034432 0.692784 -0.062208 0.076 Uiso 1 1 calc R U . . .
C01Z C 0.3485(3) 0.87804(11) 0.49300(10) 0.0647(5) Uani 1 1 d . . . . .
H01Z H 0.285117 0.889617 0.455285 0.078 Uiso 1 1 calc R U . . .
C020 C 0.4278(2) 0.69177(10) 0.44575(10) 0.0595(5) Uani 1 1 d . . . . .
H020 H 0.469146 0.721093 0.408340 0.071 Uiso 1 1 calc R U . . .
C021 C -0.2187(2) 0.51170(11) 0.62194(13) 0.0649(5) Uani 1 1 d . . . . .
H021 H -0.320225 0.501415 0.623481 0.078 Uiso 1 1 calc R U . . .
C022 C -0.0722(2) 0.76213(12) 0.62865(12) 0.0627(5) Uani 1 1 d . . . . .
H022 H -0.134383 0.770463 0.589386 0.075 Uiso 1 1 calc R U . . .
C023 C -0.1285(2) 0.48273(11) 0.67628(12) 0.0613(5) Uani 1 1 d . . . . .
H023 H -0.171354 0.453816 0.713590 0.074 Uiso 1 1 calc R U . . .
C024 C 0.0671(3) 0.58683(12) 0.07777(12) 0.0732(6) Uani 1 1 d . . . . .
H024 H 0.123079 0.564515 0.043225 0.088 Uiso 1 1 calc R U . . .
C025 C 0.5909(3) 0.87985(12) 0.54354(12) 0.0708(6) Uani 1 1 d . . . . .
H025 H 0.691040 0.893453 0.539104 0.085 Uiso 1 1 calc R U . . .
C026 C 0.4929(3) 0.89867(12) 0.48768(12) 0.0738(6) Uani 1 1 d . . . . .
H026 H 0.528220 0.925324 0.447223 0.089 Uiso 1 1 calc R U . . .
C027 C -0.0364(2) 0.71918(13) 0.75000(12) 0.0697(5) Uani 1 1 d . . . . .
H027 H -0.076889 0.699095 0.792690 0.084 Uiso 1 1 calc R U . . .
C028 C 0.4932(2) 0.81781(12) 0.27017(13) 0.0678(5) Uani 1 1 d . . . . .
H028 H 0.540236 0.850512 0.304167 0.081 Uiso 1 1 calc R U . . .
C029 C -0.1660(3) 0.60020(12) 0.13244(12) 0.0721(6) Uani 1 1 d . . . . .
H029 H -0.266481 0.586304 0.133903 0.086 Uiso 1 1 calc R U . . .
C02A C 0.5748(2) 0.78949(13) 0.21337(14) 0.0733(6) Uani 1 1 d . . . . .
H02A H 0.674382 0.804497 0.209299 0.088 Uiso 1 1 calc R U . . .
C02B C -0.2138(3) 0.99508(12) 0.33706(14) 0.0772(7) Uani 1 1 d . . . . .
H02B H -0.210070 1.048176 0.331006 0.116 Uiso 1 1 calc R U . . .
H02C H -0.236758 0.982660 0.386801 0.116 Uiso 1 1 calc R U . . .
H02D H -0.288339 0.971471 0.305178 0.116 Uiso 1 1 calc R U . . .
C02C C -0.1292(2) 0.73119(14) 0.68981(13) 0.0739(6) Uani 1 1 d . . . . .
H02I H -0.229722 0.717752 0.692401 0.089 Uiso 1 1 calc R U . . .
C02D C -0.0779(3) 0.56647(13) 0.08115(13) 0.0840(7) Uani 1 1 d . . . . .
H02E H -0.120434 0.529968 0.049551 0.101 Uiso 1 1 calc R U . . .
C02E C 0.0561(3) 1.00291(12) 0.37121(11) 0.0763(6) Uani 1 1 d . . . . .
H02F H 0.149747 0.986384 0.358517 0.114 Uiso 1 1 calc R U . . .
H02G H 0.032783 0.987929 0.420268 0.114 Uiso 1 1 calc R U . . .
H02H H 0.060165 1.056261 0.367817 0.114 Uiso 1 1 calc R U . . .
C02F C 0.4225(3) 0.58572(14) 0.90604(11) 0.0878(8) Uani 1 1 d . . . . .
H02J H 0.446749 0.621119 0.944578 0.132 Uiso 1 1 calc R U . . .
H02K H 0.422340 0.536053 0.925058 0.132 Uiso 1 1 calc R U . . .
H02L H 0.326840 0.593148 0.886332 0.132 Uiso 1 1 calc R U . . .
C02G C 0.6888(3) 0.57988(14) 0.87514(18) 0.1044(11) Uani 1 1 d . . . . .
H02M H 0.758867 0.583070 0.836401 0.157 Uiso 1 1 calc R U . . .
H02N H 0.682393 0.530548 0.895304 0.157 Uiso 1 1 calc R U . . .
H02O H 0.719902 0.615462 0.912593 0.157 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
C007 O001 C006 118.58(10) . . ?
C00M O002 C008 118.16(11) . . ?
C005 C003 C004 119.02(12) . . ?
C00H C003 C004 120.74(12) . . ?
C00H C003 C005 120.23(12) . . ?
C006 C004 C003 121.18(12) . . ?
C00S C004 C003 121.23(12) . . ?
C00S C004 C006 117.56(13) . . ?
C003 C005 C00Q 119.59(13) . . ?
C003 C005 C00V 122.62(13) . . ?
C00V C005 C00Q 117.79(13) . . ?
O001 C006 C004 114.32(11) . . ?
O001 C006 C00C 122.01(12) . . ?
C00C C006 C004 123.66(12) . . ?
O001 C007 C00A 114.65(12) . . ?
O001 C007 C00G 121.76(12) . . ?
C00G C007 C00A 123.58(13) . . ?
O002 C008 C00D 114.59(12) . . ?
O002 C008 C00E 121.97(13) . . ?
C00E C008 C00D 123.43(13) . . ?
C00B C009 C00W 119.29(13) . . ?
C00B C009 C019 122.60(13) . . ?
C019 C009 C00W 118.11(14) . . ?
C007 C00A C00F 119.64(12) . . ?
C00U C00A C007 117.47(13) . . ?
C00U C00A C00F 122.88(13) . . ?
C009 C00B C00D 119.65(13) . . ?
C00L C00B C009 120.81(13) . . ?
C00L C00B C00D 119.51(13) . . ?
C006 C00C C016 120.27(12) . . ?
C006 C00C C017 116.62(13) . . ?
C017 C00C C016 122.95(13) . . ?
C008 C00D C00B 119.46(12) . . ?
C00X C00D C008 117.73(13) . . ?
C00X C00D C00B 122.81(13) . . ?
C008 C00E C01A 116.58(14) . . ?
C008 C00E C01G 119.54(13) . . ?
C01A C00E C01G 123.78(13) . . ?
C00J C00F C00A 119.88(13) . . ?
C00N C00F C00A 119.78(13) . . ?
C00N C00F C00J 120.28(13) . . ?
C007 C00G C016 120.31(13) . . ?
C00Z C00G C007 116.39(14) . . ?
C00Z C00G C016 123.19(13) . . ?
C003 C00H C00R 119.53(13) . . ?
C003 C00H C012 122.84(13) . . ?
C012 C00H C00R 117.62(14) . . ?
C00M C00I C00K 122.10(13) . . ?
C010 C00I C00K 121.19(14) . . ?
C010 C00I C00M 116.71(14) . . ?
C00F C00J C011 119.87(15) . . ?
C00F C00J C01O 122.57(14) . . ?
C01O C00J C011 117.56(15) . . ?
C00P C00K C00I 120.21(13) . . ?
C00P C00K C00T 119.83(14) . . ?
C00T C00K C00I 119.95(13) . . ?
C00B C00L C00Y 119.37(14) . . ?
C00B C00L C01I 122.67(14) . . ?
C01I C00L C00Y 117.96(14) . . ?
O002 C00M C00I 115.06(12) . . ?
O002 C00M C00O 121.24(13) . . ?
C00O C00M C00I 123.69(13) . . ?
C00F C00N C015 119.02(14) . . ?
C00F C00N C01E 123.27(14) . . ?
C01E C00N C015 117.70(15) . . ?
C00M C00O C01G 120.11(13) . . ?
C018 C00O C00M 116.91(14) . . ?
C018 C00O C01G 122.84(14) . . ?
C00K C00P C014 119.88(14) . . ?
C00K C00P C01H 122.80(14) . . ?
C01H C00P C014 117.30(15) . . ?
C01B C00Q C005 119.30(13) . . ?
C01B C00Q C01Q 122.10(14) . . ?
C01Q C00Q C005 118.60(15) . . ?
C01B C00R C00H 119.26(14) . . ?
C01B C00R C01J 122.04(15) . . ?
C01J C00R C00H 118.70(15) . . ?
C004 C00S H00S 119.8 . . ?
C01F C00S C004 120.48(14) . . ?
C01F C00S H00S 119.8 . . ?
C00K C00T C013 119.45(14) . . ?
C00K C00T C01W 123.22(15) . . ?
C01W C00T C013 117.33(15) . . ?
C00A C00U H00U 119.7 . . ?
C01C C00U C00A 120.53(15) . . ?
C01C C00U H00U 119.7 . . ?
C005 C00V H00V 119.4 . . ?
C01M C00V C005 121.29(15) . . ?
C01M C00V H00V 119.4 . . ?
C01K C00W C009 119.34(14) . . ?
C01K C00W C01X 122.29(15) . . ?
C01X C00W C009 118.37(15) . . ?
C00D C00X H00X 119.7 . . ?
C00D C00X C01T 120.55(15) . . ?
C01T C00X H00X 119.7 . . ?
C01K C00Y C00L 119.19(14) . . ?
C01K C00Y C01R 122.37(15) . . ?
C01R C00Y C00L 118.44(15) . . ?
C00G C00Z H00Z 119.2 . . ?
C01C C00Z C00G 121.64(15) . . ?
C01C C00Z H00Z 119.2 . . ?
C00I C010 H010 119.5 . . ?
C01P C010 C00I 120.95(16) . . ?
C01P C010 H010 119.5 . . ?
C00J C011 C01V 118.70(17) . . ?
C01D C011 C00J 118.92(15) . . ?
C01D C011 C01V 122.38(17) . . ?
C00H C012 H012 119.3 . . ?
C01U C012 C00H 121.42(16) . . ?
C01U C012 H012 119.3 . . ?
C01L C013 C00T 119.68(15) . . ?
C01L C013 C01Z 121.39(17) . . ?
C01Z C013 C00T 118.93(17) . . ?
C01L C014 C00P 119.23(15) . . ?
C01L C014 C022 121.79(16) . . ?
C022 C014 C00P 118.98(16) . . ?
C01D C015 C00N 119.62(15) . . ?
C01D C015 C024 122.02(17) . . ?
C024 C015 C00N 118.35(17) . . ?
C00C C016 C00G 109.30(11) . . ?
C00C C016 C02B 110.36(15) . . ?
C00C C016 C02E 107.58(14) . . ?
C00G C016 C02B 111.12(14) . . ?
C00G C016 C02E 108.49(15) . . ?
C02B C016 C02E 109.91(17) . . ?
C00C C017 H017 119.3 . . ?
C01F C017 C00C 121.40(14) . . ?
C01F C017 H017 119.3 . . ?
C00O C018 H018 119.4 . . ?
C01P C018 C00O 121.28(15) . . ?
C01P C018 H018 119.4 . . ?
C009 C019 H019 119.4 . . ?
C01S C019 C009 121.28(16) . . ?
C01S C019 H019 119.4 . . ?
C00E C01A H01A 119.2 . . ?
C01T C01A C00E 121.59(14) . . ?
C01T C01A H01A 119.2 . . ?
C00Q C01B C00R 121.88(14) . . ?
C00Q C01B H01B 119.1 . . ?
C00R C01B H01B 119.1 . . ?
C00U C01C H01C 119.8 . . ?
C00Z C01C C00U 120.39(14) . . ?
C00Z C01C H01C 119.8 . . ?
C011 C01D C015 122.14(15) . . ?
C011 C01D H01D 118.9 . . ?
C015 C01D H01D 118.9 . . ?
C00N C01E H01E 119.2 . . ?
C029 C01E C00N 121.51(17) . . ?
C029 C01E H01E 119.2 . . ?
C00S C01F H01F 119.9 . . ?
C017 C01F C00S 120.26(14) . . ?
C017 C01F H01F 119.9 . . ?
C00E C01G C00O 108.98(12) . . ?
C00E C01G C02F 107.86(14) . . ?
C00E C01G C02G 111.31(17) . . ?
C00O C01G C02F 107.61(16) . . ?
C00O C01G C02G 111.43(15) . . ?
C02G C01G C02F 109.5(2) . . ?
C00P C01H H01H 119.4 . . ?
C027 C01H C00P 121.23(17) . . ?
C027 C01H H01H 119.4 . . ?
C00L C01I H01I 119.5 . . ?
C023 C01I C00L 121.02(16) . . ?
C023 C01I H01I 119.5 . . ?
C00R C01J H01J 119.3 . . ?
C01Y C01J C00R 121.46(17) . . ?
C01Y C01J H01J 119.3 . . ?
C00W C01K H01K 119.0 . . ?
C00Y C01K C00W 121.97(14) . . ?
C00Y C01K H01K 119.0 . . ?
C013 C01L C014 121.84(15) . . ?
C013 C01L H01L 119.1 . . ?
C014 C01L H01L 119.1 . . ?
C00V C01M H01M 119.6 . . ?
C00V C01M C01N 120.75(17) . . ?
C01N C01M H01M 119.6 . . ?
C01M C01N H01N 119.9 . . ?
C01Q C01N C01M 120.12(15) . . ?
C01Q C01N H01N 119.9 . . ?
C00J C01O H01O 119.4 . . ?
C028 C01O C00J 121.27(19) . . ?
C028 C01O H01O 119.4 . . ?
C010 C01P H01P 119.8 . . ?
C018 C01P C010 120.44(15) . . ?
C018 C01P H01P 119.8 . . ?
C00Q C01Q H01Q 119.3 . . ?
C01N C01Q C00Q 121.41(15) . . ?
C01N C01Q H01Q 119.3 . . ?
C00Y C01R H01R 119.3 . . ?
C021 C01R C00Y 121.42(16) . . ?
C021 C01R H01R 119.3 . . ?
C019 C01S H01S 119.6 . . ?
C019 C01S C020 120.75(17) . . ?
C020 C01S H01S 119.6 . . ?
C00X C01T H01T 119.9 . . ?
C01A C01T C00X 120.11(15) . . ?
C01A C01T H01T 119.9 . . ?
C012 C01U H01U 119.7 . . ?
C012 C01U C01Y 120.55(17) . . ?
C01Y C01U H01U 119.7 . . ?
C011 C01V H01V 119.3 . . ?
C02A C01V C011 121.39(19) . . ?
C02A C01V H01V 119.3 . . ?
C00T C01W H01W 119.4 . . ?
C025 C01W C00T 121.20(19) . . ?
C025 C01W H01W 119.4 . . ?
C00W C01X H01X 119.3 . . ?
C020 C01X C00W 121.44(16) . . ?
C020 C01X H01X 119.3 . . ?
C01J C01Y C01U 120.22(16) . . ?
C01J C01Y H01Y 119.9 . . ?
C01U C01Y H01Y 119.9 . . ?
C013 C01Z H01Z 119.2 . . ?
C026 C01Z C013 121.55(19) . . ?
C026 C01Z H01Z 119.2 . . ?
C01S C020 H020 120.0 . . ?
C01X C020 C01S 120.02(16) . . ?
C01X C020 H020 120.0 . . ?
C01R C021 H021 119.8 . . ?
C01R C021 C023 120.34(17) . . ?
C023 C021 H021 119.8 . . ?
C014 C022 H022 119.3 . . ?
C02C C022 C014 121.45(18) . . ?
C02C C022 H022 119.3 . . ?
C01I C023 C021 120.80(18) . . ?
C01I C023 H023 119.6 . . ?
C021 C023 H023 119.6 . . ?
C015 C024 H024 119.2 . . ?
C02D C024 C015 121.63(19) . . ?
C02D C024 H024 119.2 . . ?
C01W C025 H025 119.5 . . ?
C01W C025 C026 121.0(2) . . ?
C026 C025 H025 119.5 . . ?
C01Z C026 C025 119.90(18) . . ?
C01Z C026 H026 120.1 . . ?
C025 C026 H026 120.1 . . ?
C01H C027 H027 119.4 . . ?
C01H C027 C02C 121.14(19) . . ?
C02C C027 H027 119.4 . . ?
C01O C028 H028 119.5 . . ?
C01O C028 C02A 120.9(2) . . ?
C02A C028 H028 119.5 . . ?
C01E C029 H029 119.8 . . ?
C01E C029 C02D 120.3(2) . . ?
C02D C029 H029 119.8 . . ?
C01V C02A C028 120.08(19) . . ?
C01V C02A H02A 120.0 . . ?
C028 C02A H02A 120.0 . . ?
C016 C02B H02B 109.5 . . ?
C016 C02B H02C 109.5 . . ?
C016 C02B H02D 109.5 . . ?
H02B C02B H02C 109.5 . . ?
H02B C02B H02D 109.5 . . ?
H02C C02B H02D 109.5 . . ?
C022 C02C C027 119.81(18) . . ?
C022 C02C H02I 120.1 . . ?
C027 C02C H02I 120.1 . . ?
C024 C02D C029 120.42(19) . . ?
C024 C02D H02E 119.8 . . ?
C029 C02D H02E 119.8 . . ?
C016 C02E H02F 109.5 . . ?
C016 C02E H02G 109.5 . . ?
C016 C02E H02H 109.5 . . ?
H02F C02E H02G 109.5 . . ?
H02F C02E H02H 109.5 . . ?
H02G C02E H02H 109.5 . . ?
C01G C02F H02J 109.5 . . ?
C01G C02F H02K 109.5 . . ?
C01G C02F H02L 109.5 . . ?
H02J C02F H02K 109.5 . . ?
H02J C02F H02L 109.5 . . ?
H02K C02F H02L 109.5 . . ?
C01G C02G H02M 109.5 . . ?
C01G C02G H02N 109.5 . . ?
C01G C02G H02O 109.5 . . ?
H02M C02G H02N 109.5 . . ?
H02M C02G H02O 109.5 . . ?
H02N C02G H02O 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
O001 C006 1.3759(16) . ?
O001 C007 1.3712(16) . ?
O002 C008 1.3791(16) . ?
O002 C00M 1.3743(17) . ?
C003 C004 1.4948(18) . ?
C003 C005 1.4089(19) . ?
C003 C00H 1.4046(19) . ?
C004 C006 1.3920(19) . ?
C004 C00S 1.3916(19) . ?
C005 C00Q 1.435(2) . ?
C005 C00V 1.427(2) . ?
C006 C00C 1.3905(18) . ?
C007 C00A 1.4010(19) . ?
C007 C00G 1.3943(19) . ?
C008 C00D 1.395(2) . ?
C008 C00E 1.3899(19) . ?
C009 C00B 1.406(2) . ?
C009 C00W 1.431(2) . ?
C009 C019 1.424(2) . ?
C00A C00F 1.4939(19) . ?
C00A C00U 1.391(2) . ?
C00B C00D 1.4898(19) . ?
C00B C00L 1.405(2) . ?
C00C C016 1.523(2) . ?
C00C C017 1.396(2) . ?
C00D C00X 1.388(2) . ?
C00E C01A 1.398(2) . ?
C00E C01G 1.525(2) . ?
C00F C00J 1.412(2) . ?
C00F C00N 1.409(2) . ?
C00G C00Z 1.394(2) . ?
C00G C016 1.528(2) . ?
C00H C00R 1.438(2) . ?
C00H C012 1.425(2) . ?
C00I C00K 1.496(2) . ?
C00I C00M 1.400(2) . ?
C00I C010 1.396(2) . ?
C00J C011 1.432(2) . ?
C00J C01O 1.427(2) . ?
C00K C00P 1.411(2) . ?
C00K C00T 1.417(2) . ?
C00L C00Y 1.434(2) . ?
C00L C01I 1.432(2) . ?
C00M C00O 1.393(2) . ?
C00N C015 1.437(2) . ?
C00N C01E 1.430(2) . ?
C00O C018 1.391(2) . ?
C00O C01G 1.528(2) . ?
C00P C014 1.433(2) . ?
C00P C01H 1.425(2) . ?
C00Q C01B 1.386(2) . ?
C00Q C01Q 1.427(2) . ?
C00R C01B 1.391(2) . ?
C00R C01J 1.425(2) . ?
C00S H00S 0.9300 . ?
C00S C01F 1.387(2) . ?
C00T C013 1.432(2) . ?
C00T C01W 1.430(2) . ?
C00U H00U 0.9300 . ?
C00U C01C 1.384(2) . ?
C00V H00V 0.9300 . ?
C00V C01M 1.359(2) . ?
C00W C01K 1.392(2) . ?
C00W C01X 1.430(2) . ?
C00X H00X 0.9300 . ?
C00X C01T 1.388(2) . ?
C00Y C01K 1.389(2) . ?
C00Y C01R 1.430(2) . ?
C00Z H00Z 0.9300 . ?
C00Z C01C 1.383(2) . ?
C010 H010 0.9300 . ?
C010 C01P 1.384(3) . ?
C011 C01D 1.387(3) . ?
C011 C01V 1.433(3) . ?
C012 H012 0.9300 . ?
C012 C01U 1.360(2) . ?
C013 C01L 1.386(3) . ?
C013 C01Z 1.432(2) . ?
C014 C01L 1.392(2) . ?
C014 C022 1.426(2) . ?
C015 C01D 1.387(3) . ?
C015 C024 1.428(3) . ?
C016 C02B 1.539(2) . ?
C016 C02E 1.545(3) . ?
C017 H017 0.9300 . ?
C017 C01F 1.382(2) . ?
C018 H018 0.9300 . ?
C018 C01P 1.379(3) . ?
C019 H019 0.9300 . ?
C019 C01S 1.356(2) . ?
C01A H01A 0.9300 . ?
C01A C01T 1.378(3) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C029 1.357(2) . ?
C01F H01F 0.9300 . ?
C01G C02F 1.548(3) . ?
C01G C02G 1.530(3) . ?
C01H H01H 0.9300 . ?
C01H C027 1.356(3) . ?
C01I H01I 0.9300 . ?
C01I C023 1.357(2) . ?
C01J H01J 0.9300 . ?
C01J C01Y 1.348(3) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01N 1.411(3) . ?
C01N H01N 0.9300 . ?
C01N C01Q 1.352(3) . ?
C01O H01O 0.9300 . ?
C01O C028 1.361(3) . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C021 1.348(3) . ?
C01S H01S 0.9300 . ?
C01S C020 1.411(3) . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C01Y 1.413(3) . ?
C01V H01V 0.9300 . ?
C01V C02A 1.346(3) . ?
C01W H01W 0.9300 . ?
C01W C025 1.362(3) . ?
C01X H01X 0.9300 . ?
C01X C020 1.352(3) . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C01Z C026 1.343(3) . ?
C020 H020 0.9300 . ?
C021 H021 0.9300 . ?
C021 C023 1.411(3) . ?
C022 H022 0.9300 . ?
C022 C02C 1.344(3) . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C024 C02D 1.345(3) . ?
C025 H025 0.9300 . ?
C025 C026 1.410(3) . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C027 C02C 1.409(3) . ?
C028 H028 0.9300 . ?
C028 C02A 1.407(3) . ?
C029 H029 0.9300 . ?
C029 C02D 1.414(3) . ?
C02A H02A 0.9300 . ?
C02B H02B 0.9600 . ?
C02B H02C 0.9600 . ?
C02B H02D 0.9600 . ?
C02C H02I 0.9300 . ?
C02D H02E 0.9300 . ?
C02E H02F 0.9600 . ?
C02E H02G 0.9600 . ?
C02E H02H 0.9600 . ?
C02F H02J 0.9600 . ?
C02F H02K 0.9600 . ?
C02F H02L 0.9600 . ?
C02G H02M 0.9600 . ?
C02G H02N 0.9600 . ?
C02G H02O 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
O001 C006 C00C C016 3.4(2) . . . . ?
O001 C006 C00C C017 178.91(13) . . . . ?
O001 C007 C00A C00F -0.98(19) . . . . ?
O001 C007 C00A C00U -179.64(13) . . . . ?
O001 C007 C00G C00Z 179.69(14) . . . . ?
O001 C007 C00G C016 -4.2(2) . . . . ?
O002 C008 C00D C00B 0.60(19) . . . . ?
O002 C008 C00D C00X -179.59(13) . . . . ?
O002 C008 C00E C01A -179.67(14) . . . . ?
O002 C008 C00E C01G 3.7(2) . . . . ?
O002 C00M C00O C018 179.73(14) . . . . ?
O002 C00M C00O C01G -4.5(2) . . . . ?
C003 C004 C006 O001 -1.64(19) . . . . ?
C003 C004 C006 C00C 177.22(13) . . . . ?
C003 C004 C00S C01F -177.31(14) . . . . ?
C003 C005 C00Q C01B -1.4(2) . . . . ?
C003 C005 C00Q C01Q 178.45(13) . . . . ?
C003 C005 C00V C01M -179.09(15) . . . . ?
C003 C00H C00R C01B 1.0(2) . . . . ?
C003 C00H C00R C01J -179.59(13) . . . . ?
C003 C00H C012 C01U -178.63(14) . . . . ?
C004 C003 C005 C00Q -173.96(12) . . . . ?
C004 C003 C005 C00V 6.3(2) . . . . ?
C004 C003 C00H C00R 174.13(12) . . . . ?
C004 C003 C00H C012 -7.0(2) . . . . ?
C004 C006 C00C C016 -175.39(13) . . . . ?
C004 C006 C00C C017 0.1(2) . . . . ?
C004 C00S C01F C017 0.0(3) . . . . ?
C005 C003 C004 C006 -99.87(15) . . . . ?
C005 C003 C004 C00S 78.10(17) . . . . ?
C005 C003 C00H C00R -4.61(19) . . . . ?
C005 C003 C00H C012 174.21(13) . . . . ?
C005 C00Q C01B C00R -2.3(2) . . . . ?
C005 C00Q C01Q C01N 1.0(3) . . . . ?
C005 C00V C01M C01N 0.4(3) . . . . ?
C006 O001 C007 C00A 161.28(13) . . . . ?
C006 O001 C007 C00G -19.2(2) . . . . ?
C006 C004 C00S C01F 0.7(2) . . . . ?
C006 C00C C016 C00G -23.71(19) . . . . ?
C006 C00C C016 C02B -146.19(16) . . . . ?
C006 C00C C016 C02E 93.90(17) . . . . ?
C006 C00C C017 C01F 0.6(2) . . . . ?
C007 O001 C006 C004 -161.42(12) . . . . ?
C007 O001 C006 C00C 19.7(2) . . . . ?
C007 C00A C00F C00J 62.56(18) . . . . ?
C007 C00A C00F C00N -114.74(15) . . . . ?
C007 C00A C00U C01C -0.2(2) . . . . ?
C007 C00G C00Z C01C 0.2(3) . . . . ?
C007 C00G C016 C00C 24.1(2) . . . . ?
C007 C00G C016 C02B 146.16(17) . . . . ?
C007 C00G C016 C02E -92.90(18) . . . . ?
C008 O002 C00M C00I 158.58(13) . . . . ?
C008 O002 C00M C00O -21.9(2) . . . . ?
C008 C00D C00X C01T -0.7(2) . . . . ?
C008 C00E C01A C01T -0.9(2) . . . . ?
C008 C00E C01G C00O -26.7(2) . . . . ?
C008 C00E C01G C02F 89.83(19) . . . . ?
C008 C00E C01G C02G -150.01(18) . . . . ?
C009 C00B C00D C008 77.30(17) . . . . ?
C009 C00B C00D C00X -102.50(17) . . . . ?
C009 C00B C00L C00Y 1.7(2) . . . . ?
C009 C00B C00L C01I -177.81(14) . . . . ?
C009 C00W C01K C00Y 0.1(2) . . . . ?
C009 C00W C01X C020 -1.3(3) . . . . ?
C009 C019 C01S C020 -1.1(3) . . . . ?
C00A C007 C00G C00Z -0.9(2) . . . . ?
C00A C007 C00G C016 175.28(14) . . . . ?
C00A C00F C00J C011 -173.69(12) . . . . ?
C00A C00F C00J C01O 6.3(2) . . . . ?
C00A C00F C00N C015 176.71(13) . . . . ?
C00A C00F C00N C01E -2.2(2) . . . . ?
C00A C00U C01C C00Z -0.4(3) . . . . ?
C00B C009 C00W C01K 1.0(2) . . . . ?
C00B C009 C00W C01X -178.80(14) . . . . ?
C00B C009 C019 C01S 179.97(16) . . . . ?
C00B C00D C00X C01T 179.07(15) . . . . ?
C00B C00L C00Y C01K -0.6(2) . . . . ?
C00B C00L C00Y C01R 178.70(14) . . . . ?
C00B C00L C01I C023 -179.11(16) . . . . ?
C00C C017 C01F C00S -0.7(3) . . . . ?
C00D C008 C00E C01A 1.1(2) . . . . ?
C00D C008 C00E C01G -175.49(14) . . . . ?
C00D C00B C00L C00Y -179.98(13) . . . . ?
C00D C00B C00L C01I 0.5(2) . . . . ?
C00D C00X C01T C01A 1.0(3) . . . . ?
C00E C008 C00D C00B 179.87(13) . . . . ?
C00E C008 C00D C00X -0.3(2) . . . . ?
C00E C01A C01T C00X -0.1(3) . . . . ?
C00F C00A C00U C01C -178.83(15) . . . . ?
C00F C00J C011 C01D -3.6(2) . . . . ?
C00F C00J C011 C01V 177.00(14) . . . . ?
C00F C00J C01O C028 -177.96(15) . . . . ?
C00F C00N C015 C01D -2.5(2) . . . . ?
C00F C00N C015 C024 178.52(15) . . . . ?
C00F C00N C01E C029 -178.56(17) . . . . ?
C00G C007 C00A C00F 179.52(14) . . . . ?
C00G C007 C00A C00U 0.9(2) . . . . ?
C00G C00Z C01C C00U 0.4(3) . . . . ?
C00H C003 C004 C006 81.37(17) . . . . ?
C00H C003 C004 C00S -100.66(16) . . . . ?
C00H C003 C005 C00Q 4.81(19) . . . . ?
C00H C003 C005 C00V -174.96(13) . . . . ?
C00H C00R C01B C00Q 2.5(2) . . . . ?
C00H C00R C01J C01Y -1.8(2) . . . . ?
C00H C012 C01U C01Y -1.7(3) . . . . ?
C00I C00K C00P C014 -178.48(13) . . . . ?
C00I C00K C00P C01H 3.4(2) . . . . ?
C00I C00K C00T C013 -179.00(13) . . . . ?
C00I C00K C00T C01W 0.7(2) . . . . ?
C00I C00M C00O C018 -0.8(2) . . . . ?
C00I C00M C00O C01G 174.99(14) . . . . ?
C00I C010 C01P C018 -0.9(3) . . . . ?
C00J C00F C00N C015 -0.6(2) . . . . ?
C00J C00F C00N C01E -179.53(14) . . . . ?
C00J C011 C01D C015 0.5(2) . . . . ?
C00J C011 C01V C02A 1.7(3) . . . . ?
C00J C01O C028 C02A 0.3(3) . . . . ?
C00K C00I C00M O002 -1.0(2) . . . . ?
C00K C00I C00M C00O 179.48(14) . . . . ?
C00K C00I C010 C01P -178.63(15) . . . . ?
C00K C00P C014 C01L -2.5(2) . . . . ?
C00K C00P C014 C022 178.55(14) . . . . ?
C00K C00P C01H C027 -179.57(17) . . . . ?
C00K C00T C013 C01L -2.6(2) . . . . ?
C00K C00T C013 C01Z 176.99(14) . . . . ?
C00K C00T C01W C025 -176.52(17) . . . . ?
C00L C00B C00D C008 -101.07(16) . . . . ?
C00L C00B C00D C00X 79.13(19) . . . . ?
C00L C00Y C01K C00W -0.3(2) . . . . ?
C00L C00Y C01R C021 1.1(3) . . . . ?
C00L C01I C023 C021 -0.2(3) . . . . ?
C00M O002 C008 C00D -158.31(13) . . . . ?
C00M O002 C008 C00E 22.4(2) . . . . ?
C00M C00I C00K C00P 61.98(19) . . . . ?
C00M C00I C00K C00T -119.14(16) . . . . ?
C00M C00I C010 C01P 0.8(2) . . . . ?
C00M C00O C018 C01P 0.7(2) . . . . ?
C00M C00O C01G C00E 27.2(2) . . . . ?
C00M C00O C01G C02F -89.49(19) . . . . ?
C00M C00O C01G C02G 150.43(19) . . . . ?
C00N C00F C00J C011 3.6(2) . . . . ?
C00N C00F C00J C01O -176.45(13) . . . . ?
C00N C015 C01D C011 2.5(2) . . . . ?
C00N C015 C024 C02D 0.9(3) . . . . ?
C00N C01E C029 C02D -0.8(3) . . . . ?
C00O C018 C01P C010 0.1(3) . . . . ?
C00P C00K C00T C013 -0.1(2) . . . . ?
C00P C00K C00T C01W 179.58(14) . . . . ?
C00P C014 C01L C013 -0.2(2) . . . . ?
C00P C014 C022 C02C 1.8(3) . . . . ?
C00P C01H C027 C02C 0.3(3) . . . . ?
C00Q C005 C00V C01M 1.1(2) . . . . ?
C00R C00H C012 C01U 0.2(2) . . . . ?
C00R C01J C01Y C01U 0.4(3) . . . . ?
C00S C004 C006 O001 -179.68(13) . . . . ?
C00S C004 C006 C00C -0.8(2) . . . . ?
C00T C00K C00P C014 2.6(2) . . . . ?
C00T C00K C00P C01H -175.45(14) . . . . ?
C00T C013 C01L C014 2.8(2) . . . . ?
C00T C013 C01Z C026 0.4(3) . . . . ?
C00T C01W C025 C026 -1.3(3) . . . . ?
C00U C00A C00F C00J -118.85(16) . . . . ?
C00U C00A C00F C00N 63.84(19) . . . . ?
C00V C005 C00Q C01B 178.42(14) . . . . ?
C00V C005 C00Q C01Q -1.8(2) . . . . ?
C00V C01M C01N C01Q -1.2(3) . . . . ?
C00W C009 C00B C00D 179.78(13) . . . . ?
C00W C009 C00B C00L -1.9(2) . . . . ?
C00W C009 C019 C01S -0.5(2) . . . . ?
C00W C01X C020 C01S -0.2(3) . . . . ?
C00Y C00L C01I C023 1.4(2) . . . . ?
C00Y C01R C021 C023 0.1(3) . . . . ?
C00Z C00G C016 C00C -160.01(15) . . . . ?
C00Z C00G C016 C02B -38.0(2) . . . . ?
C00Z C00G C016 C02E 83.0(2) . . . . ?
C010 C00I C00K C00P -118.61(16) . . . . ?
C010 C00I C00K C00T 60.27(19) . . . . ?
C010 C00I C00M O002 179.55(13) . . . . ?
C010 C00I C00M C00O 0.0(2) . . . . ?
C011 C00J C01O C028 2.0(2) . . . . ?
C011 C01V C02A C028 0.6(3) . . . . ?
C012 C00H C00R C01B -177.89(14) . . . . ?
C012 C00H C00R C01J 1.5(2) . . . . ?
C012 C01U C01Y C01J 1.4(3) . . . . ?
C013 C00T C01W C025 3.2(2) . . . . ?
C013 C01Z C026 C025 1.6(3) . . . . ?
C014 C00P C01H C027 2.3(2) . . . . ?
C014 C022 C02C C027 0.8(3) . . . . ?
C015 C00N C01E C029 2.5(3) . . . . ?
C015 C024 C02D C029 0.9(4) . . . . ?
C016 C00C C017 C01F 176.06(15) . . . . ?
C016 C00G C00Z C01C -175.81(16) . . . . ?
C017 C00C C016 C00G 161.05(14) . . . . ?
C017 C00C C016 C02B 38.6(2) . . . . ?
C017 C00C C016 C02E -81.34(19) . . . . ?
C018 C00O C01G C00E -157.26(15) . . . . ?
C018 C00O C01G C02F 86.0(2) . . . . ?
C018 C00O C01G C02G -34.0(3) . . . . ?
C019 C009 C00B C00D -0.7(2) . . . . ?
C019 C009 C00B C00L 177.63(14) . . . . ?
C019 C009 C00W C01K -178.56(14) . . . . ?
C019 C009 C00W C01X 1.7(2) . . . . ?
C019 C01S C020 C01X 1.4(3) . . . . ?
C01A C00E C01G C00O 156.93(15) . . . . ?
C01A C00E C01G C02F -86.5(2) . . . . ?
C01A C00E C01G C02G 33.6(2) . . . . ?
C01B C00Q C01Q C01N -179.20(17) . . . . ?
C01B C00R C01J C01Y 177.56(17) . . . . ?
C01D C011 C01V C02A -177.67(17) . . . . ?
C01D C015 C024 C02D -178.1(2) . . . . ?
C01E C00N C015 C01D 176.52(15) . . . . ?
C01E C00N C015 C024 -2.5(2) . . . . ?
C01E C029 C02D C024 -1.0(4) . . . . ?
C01G C00E C01A C01T 175.57(16) . . . . ?
C01G C00O C018 C01P -174.95(16) . . . . ?
C01H C00P C014 C01L 175.69(15) . . . . ?
C01H C00P C014 C022 -3.3(2) . . . . ?
C01H C027 C02C C022 -1.9(4) . . . . ?
C01I C00L C00Y C01K 178.95(14) . . . . ?
C01I C00L C00Y C01R -1.8(2) . . . . ?
C01J C00R C01B C00Q -176.90(15) . . . . ?
C01K C00W C01X C020 178.91(17) . . . . ?
C01K C00Y C01R C021 -179.66(18) . . . . ?
C01L C013 C01Z C026 179.95(18) . . . . ?
C01L C014 C022 C02C -177.14(19) . . . . ?
C01M C01N C01Q C00Q 0.5(3) . . . . ?
C01O C00J C011 C01D 176.48(14) . . . . ?
C01O C00J C011 C01V -2.9(2) . . . . ?
C01O C028 C02A C01V -1.6(3) . . . . ?
C01Q C00Q C01B C00R 177.88(15) . . . . ?
C01R C00Y C01K C00W -179.57(15) . . . . ?
C01R C021 C023 C01I -0.5(3) . . . . ?
C01V C011 C01D C015 179.88(15) . . . . ?
C01W C00T C013 C01L 177.70(15) . . . . ?
C01W C00T C013 C01Z -2.7(2) . . . . ?
C01W C025 C026 C01Z -1.2(3) . . . . ?
C01X C00W C01K C00Y 179.89(15) . . . . ?
C01Z C013 C01L C014 -176.78(16) . . . . ?
C022 C014 C01L C013 178.68(16) . . . . ?
C024 C015 C01D C011 -178.49(17) . . . . ?
