#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:45:05 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228485 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/23/7122391.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_7122391
loop_
_publ_author_name
'Li, Lei'
'Hong, Yu-Jian'
'Lin, Yun'
'Xiao, Wang-Chuan'
'Lin, Mei-Jin'
_publ_section_title
;
 An electron-deficient nanosized polycyclic aromatic hydrocarbon with
 enhanced anion-π interactions.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11941
_journal_page_last               11944
_journal_paper_doi               10.1039/c8cc06522e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
'C128 H108 N6 O12, C2 H6 O, 1.5(C10 H6), C2 H5 O'
_chemical_formula_sum            'C147 H128 N6 O14'
_chemical_formula_weight         2202.55
_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_block_doi                 10.5517/ccdc.csd.cc1pn1n1
_audit_creation_date             2018-09-01
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.06.08 svn.r3188 for OlexSys, GUI svn.r5047)
;
_audit_update_record
;
2018-09-25 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                97.90(3)
_cell_angle_beta                 100.31(3)
_cell_angle_gamma                114.63(3)
_cell_formula_units_Z            2
_cell_length_a                   18.348(4)
_cell_length_b                   18.837(4)
_cell_length_c                   21.554(4)
_cell_measurement_reflns_used    32045
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.046
_cell_measurement_theta_min      2.064
_cell_volume                     6472(3)
_computing_data_collection       "'CrystalClear (Rigaku Inc., 2007)"
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.773
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.1371
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.773
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60077
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.773
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.046
_diffrn_reflns_theta_min         2.064
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            crimson
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1532
_refine_ls_number_reflns         32045
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.0952
_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)+(0.1509P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11789
_reflns_number_total             32045
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc06522e3.cif
_cod_data_source_block           p-1
_cod_depositor_comments
'Adding full bibliography for 7122391--7122392.cif.'
_cod_database_code               7122391
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C2, C04D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3, C04I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C023(H023), C02J(H02J), C02L(H02L), C02R(H02R), C02Z(H02Z), C035(H035),
 C036(H036), C037(H037), C039(H039), C03B(H03e), C03D(H03g), C03H(H03m)
3.b Secondary CH2 refined with riding coordinates:
 C044(H04w,H04x)
3.c Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C01C(H01C), C01L(H01L), C01X(H01X), C01Z(H01Z), C021(H021),
 C02C(H02C), C02M(H02M), C02P(H02P), C02Q(H02Q), C02T(H02T), C02U(H02U),
 C02W(H02W), C02X(H02X), C02Y(H02Y), C030(H030), C031(H031), C032(H032),
 C033(H033), C034(H034), C03A(H03d), C03C(H03f), C03F(H03k), C03G(H03l),
 C04A(H04p), C04B(H04y), C04D(H04q), C04E(H04r), C04F(H04z), C04K(H3ba),
 C04L(H04), C04M(H04s), C2(H2), C3(H3)
3.d Idealised Me refined as rotating group:
 C02V(H02a,H02b,H02d), C038(H03a,H03b,H03c), C03E(H03h,H03i,H03j), C03I(H03n,
 H03o,H03p), C03J(H03q,H03r,H03s), C03K(H03t,H03u,H03v), C03L(H03w,H03x,H03y),
 C03M(H03z,H,Ha), C03N(H03,Hb,Hc), C03P(H0aa,Hd,He), C03Q(H1aa,Hf,Hg),
 C03R(H2aa,Hh,Hi), C03S(H3aa,Hj,Hk), C03T(H4aa,Hl,Hm), C03U(H5aa,Hn,Ho),
 C03V(H6aa,Hp,Hq), C03X(H7aa,Hr,Hs), C03Y(H8aa,Ht,Hu), C03Z(H9aa,Hv,Hw),
 C040(H04t,H04u,H04v), C042(H04a,H04b,H04c), C043(H04d,H04e,H04f), C045(H04g,
 H04h,H04i), C046(H04j,H04k,H04l), C049(H1ba,Hx,Hy), C04H(H04m,H04n,H04o)
3.e Idealised tetrahedral OH refined as rotating group:
 O03O(H0ba), O04J(H2ba)
;
_shelx_shelxl_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20
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
O001 O 0.21329(14) 0.73387(12) 0.33130(9) 0.0361(6) Uani 1 1 d . .
O002 O 0.35551(16) 0.87521(13) 0.53881(10) 0.0462(6) Uani 1 1 d . .
O003 O 0.15877(15) 0.47244(13) -0.10590(10) 0.0431(6) Uani 1 1 d . .
O004 O 0.05211(15) 0.22195(13) -0.06465(9) 0.0434(6) Uani 1 1 d . .
O005 O 0.07604(15) 0.23579(12) 0.32994(10) 0.0435(6) Uani 1 1 d . .
O006 O 0.41227(15) 0.84533(12) 0.23731(10) 0.0436(6) Uani 1 1 d . .
O007 O 0.44912(16) 0.56909(13) 0.76740(10) 0.0446(6) Uani 1 1 d . .
O008 O 0.34398(15) 0.73420(12) 0.02181(10) 0.0460(6) Uani 1 1 d . .
O009 O 0.25655(17) 0.18519(13) 0.43719(10) 0.0494(7) Uani 1 1 d . .
O00A O 0.46009(17) 0.80170(13) 0.71977(10) 0.0523(7) Uani 1 1 d . .
O00B O 0.01986(17) 0.11919(13) 0.11761(10) 0.0551(7) Uani 1 1 d . .
N00C N 0.38156(16) 0.78917(14) 0.12982(11) 0.0314(6) Uani 1 1 d . .
N00D N 0.28430(17) 0.80509(14) 0.43513(11) 0.0321(6) Uani 1 1 d . .
N00E N 0.09792(17) 0.33833(15) -0.10202(11) 0.0353(7) Uani 1 1 d . .
N00F N 0.46541(17) 0.69598(15) 0.75932(11) 0.0332(6) Uani 1 1 d . .
O00G O 0.33254(19) 0.29993(14) 0.65287(11) 0.0614(8) Uani 1 1 d . .
N00H N 0.05068(18) 0.17661(14) 0.22445(11) 0.0376(7) Uani 1 1 d . .
N00I N 0.28564(18) 0.24036(15) 0.54537(11) 0.0377(7) Uani 1 1 d . .
C00J C 0.28445(19) 0.63681(16) 0.15082(13) 0.0265(7) Uani 1 1 d . .
C00K C 0.32299(19) 0.70570(16) 0.20343(13) 0.0261(7) Uani 1 1 d . .
C00L C 0.27655(19) 0.53153(16) 0.42218(13) 0.0262(7) Uani 1 1 d . .
C00M C 0.24466(19) 0.56041(16) 0.16337(13) 0.0268(7) Uani 1 1 d . .
C00N C 0.25907(19) 0.53791(16) 0.35748(13) 0.0268(7) Uani 1 1 d . .
C00O C 0.21382(19) 0.47504(16) 0.24125(13) 0.0276(7) Uani 1 1 d . .
C00P C 0.24394(19) 0.55313(16) 0.22786(12) 0.0253(7) Uani 1 1 d . .
C00Q C 0.27443(19) 0.62234(16) 0.27819(13) 0.0270(7) Uani 1 1 d . .
C00R C 0.2838(2) 0.67631(16) 0.39438(13) 0.0286(7) Uani 1 1 d . .
C00S C 0.31691(19) 0.69838(16) 0.26478(13) 0.0286(7) Uani 1 1 d . .
H00S H 0.341720 0.745339 0.299174 0.034 Uiso 1 1 calc R .
C00T C 0.17806(19) 0.40642(16) 0.18902(13) 0.0275(7) Uani 1 1 d . .
C00U C 0.2585(2) 0.73927(16) 0.38231(14) 0.0288(7) Uani 1 1 d . .
C00V C 0.30716(19) 0.67194(17) 0.45910(13) 0.0275(7) Uani 1 1 d . .
C00W C 0.33619(19) 0.59920(17) 0.53857(13) 0.0277(7) Uani 1 1 d . .
C00X C 0.2874(2) 0.64470(17) 0.08658(13) 0.0293(7) Uani 1 1 d . .
C00Y C 0.3751(2) 0.78556(17) 0.19305(13) 0.0303(7) Uani 1 1 d . .
C00Z C 0.22658(19) 0.46683(16) 0.30576(13) 0.0279(7) Uani 1 1 d . .
C010 C 0.27110(19) 0.61296(17) 0.34352(13) 0.0280(7) Uani 1 1 d . .
C011 C 0.2076(2) 0.49156(17) 0.11078(13) 0.0287(7) Uani 1 1 d . .
C012 C 0.2025(2) 0.38968(17) 0.31995(13) 0.0278(7) Uani 1 1 d . .
C013 C 0.20531(19) 0.50139(17) 0.04698(13) 0.0291(7) Uani 1 1 d . .
C014 C 0.2685(2) 0.45729(17) 0.43648(13) 0.0297(7) Uani 1 1 d . .
C015 C 0.1328(2) 0.34427(17) 0.07239(13) 0.0296(7) Uani 1 1 d . .
C016 C 0.3071(2) 0.60084(16) 0.47319(12) 0.0283(7) Uani 1 1 d . .
C017 C 0.3349(2) 0.74063(16) 0.51069(13) 0.0298(7) Uani 1 1 d . .
C018 C 0.3285(2) 0.81289(18) 0.49731(13) 0.0331(8) Uani 1 1 d . .
C019 C 0.1715(2) 0.41343(17) 0.12382(13) 0.0304(7) Uani 1 1 d . .
C01A C 0.1622(2) 0.43025(18) -0.00376(13) 0.0308(7) Uani 1 1 d . .
C01B C 0.1430(2) 0.32905(17) 0.20287(13) 0.0284(7) Uani 1 1 d . .
C01C C 0.2469(2) 0.57935(17) 0.03599(14) 0.0311(7) Uani 1 1 d . .
H01C H 0.246396 0.585634 -0.007050 0.037 Uiso 1 1 calc R .
C01D C 0.3324(2) 0.52689(17) 0.55322(13) 0.0297(7) Uani 1 1 d . .
C01E C 0.2335(2) 0.38633(17) 0.38586(13) 0.0297(7) Uani 1 1 d . .
C01F C 0.1510(2) 0.32106(17) 0.26768(13) 0.0315(7) Uani 1 1 d . .
C01G C 0.3690(2) 0.67025(17) 0.58810(13) 0.0312(8) Uani 1 1 d . .
C01H C 0.2983(2) 0.45613(17) 0.50190(13) 0.0321(8) Uani 1 1 d . .
C01I C 0.4018(2) 0.66598(17) 0.65120(13) 0.0300(7) Uani 1 1 d . .
C01J C 0.2952(2) 0.38462(17) 0.51688(13) 0.0318(7) Uani 1 1 d . .
C01K C 0.3382(2) 0.72446(17) 0.07527(14) 0.0331(8) Uani 1 1 d . .
C01L C 0.0968(2) 0.26692(17) 0.08741(14) 0.0336(8) Uani 1 1 d . .
H01L H 0.070501 0.219628 0.053265 0.040 Uiso 1 1 calc R .
C01M C 0.3621(2) 0.52352(18) 0.61736(14) 0.0330(8) Uani 1 1 d . .
C01N C 0.3983(2) 0.59669(18) 0.66532(13) 0.0311(7) Uani 1 1 d . .
C01O C 0.2668(2) 0.31645(17) 0.46576(14) 0.0350(8) Uani 1 1 d . .
C01P C 0.1280(2) 0.35507(17) 0.00877(13) 0.0300(7) Uani 1 1 d . .
C01Q C 0.0999(2) 0.26051(17) 0.14997(14) 0.0326(8) Uani 1 1 d . .
C01R C 0.4387(2) 0.61381(19) 0.73555(14) 0.0324(8) Uani 1 1 d . .
C01S C 0.3216(2) 0.38232(18) 0.58137(14) 0.0345(8) Uani 1 1 d . .
C01T C 0.0878(2) 0.29437(19) -0.05453(14) 0.0329(8) Uani 1 1 d . .
C01U C -0.0139(2) 0.10323(18) 0.23279(14) 0.0377(8) Uani 1 1 d . .
C01V C 0.1423(2) 0.42124(19) -0.07514(15) 0.0371(8) Uani 1 1 d . .
C01W C 0.5076(2) 0.73992(18) 0.82661(14) 0.0348(8) Uani 1 1 d . .
C01X C 0.2377(2) 0.31753(17) 0.40257(14) 0.0353(8) Uani 1 1 d . .
H01X H 0.219841 0.270787 0.369135 0.042 Uiso 1 1 calc R .
C01Y C 0.0928(2) 0.24270(17) 0.27815(15) 0.0337(8) Uani 1 1 d . .
C01Z C 0.3544(2) 0.44952(18) 0.63084(14) 0.0345(8) Uani 1 1 d . .
H01Z H 0.372074 0.446668 0.674229 0.041 Uiso 1 1 calc R .
C020 C 0.2849(2) 0.92340(18) 0.39822(13) 0.0357(8) Uani 1 1 d . .
C021 C 0.3670(2) 0.74077(18) 0.57259(13) 0.0350(8) Uani 1 1 d . .
H021 H 0.388473 0.788350 0.605934 0.042 Uiso 1 1 calc R .
C022 C 0.4451(2) 0.73199(19) 0.71164(14) 0.0343(8) Uani 1 1 d . .
C023 C 0.3534(2) 0.92964(19) 0.36632(15) 0.0411(9) Uani 1 1 d . .
H023 H 0.340353 0.873706 0.344621 0.049 Uiso 1 1 calc R .
C024 C 0.2489(2) 0.86130(18) 0.42848(14) 0.0373(9) Uani 1 1 d . .
C025 C 0.0647(2) 0.30152(19) -0.17119(14) 0.0400(9) Uani 1 1 d . .
C026 C 0.3143(2) 0.30580(19) 0.59735(16) 0.0427(9) Uani 1 1 d . .
C027 C 0.0025(2) 0.03810(19) 0.23593(15) 0.0451(10) Uani 1 1 d . .
C028 C 0.4581(2) 0.74615(19) 0.86720(14) 0.0392(9) Uani 1 1 d . .
C029 C 0.4455(2) 0.86226(19) 0.12127(14) 0.0395(9) Uani 1 1 d . .
C02A C 0.0566(2) 0.18090(18) 0.16092(14) 0.0375(8) Uani 1 1 d . .
C02B C 0.2779(2) 0.16522(18) 0.56173(14) 0.0375(8) Uani 1 1 d . .
C02C C 0.2527(3) 0.9792(2) 0.39855(15) 0.0456(10) Uani 1 1 d . .
H02C H 0.275678 1.022794 0.378886 0.055 Uiso 1 1 calc R .
C02D C 0.1823(2) 0.8509(2) 0.45508(14) 0.0395(8) Uani 1 1 d . .
C02E C 0.2698(2) 0.24257(19) 0.47983(15) 0.0394(9) Uani 1 1 d . .
C02F C 0.4240(3) 0.9181(2) 0.09857(16) 0.0456(9) Uani 1 1 d . .
C02G C 0.5933(2) 0.7763(2) 0.84531(17) 0.0483(9) Uani 1 1 d . .
C02H C 0.3440(2) 0.1485(2) 0.56906(16) 0.0475(10) Uani 1 1 d . .
C02I C -0.0886(3) 0.1023(2) 0.23447(16) 0.0506(10) Uani 1 1 d . .
C02J C 0.0844(3) 0.0396(2) 0.23144(18) 0.0534(11) Uani 1 1 d . .
H02J H 0.118566 0.092787 0.222769 0.064 Uiso 1 1 calc R .
C02K C 0.1202(3) 0.3000(2) -0.20620(17) 0.0524(10) Uani 1 1 d . .
C02L C 0.3380(3) 0.9088(2) 0.08520(18) 0.0535(11) Uani 1 1 d . .
H02L H 0.302453 0.856136 0.093921 0.064 Uiso 1 1 calc R .
C02M C 0.1897(3) 0.9729(2) 0.42614(16) 0.0518(10) Uani 1 1 d . .
H02M H 0.170300 1.012505 0.426591 0.062 Uiso 1 1 calc R .
C02N C -0.0207(3) 0.2699(2) -0.19758(17) 0.0527(10) Uani 1 1 d . .
C02O C 0.5276(3) 0.8711(2) 0.13519(17) 0.0499(10) Uani 1 1 d . .
C02P C 0.5009(3) 0.7917(2) 0.93072(16) 0.0539(11) Uani 1 1 d . .
H02P H 0.470382 0.796902 0.960857 0.065 Uiso 1 1 calc R .
C02Q C 0.1540(3) 0.9086(2) 0.45351(16) 0.0494(10) Uani 1 1 d . .
H02Q H 0.109160 0.903868 0.471636 0.059 Uiso 1 1 calc R .
C02R C 0.3645(3) 0.7039(3) 0.84471(17) 0.0578(11) Uani 1 1 d . .
H02R H 0.348553 0.686463 0.796268 0.069 Uiso 1 1 calc R .
C02S C 0.2025(3) 0.1164(2) 0.57419(16) 0.0470(9) Uani 1 1 d . .
C02T C 0.5852(3) 0.8285(2) 0.95005(18) 0.0596(12) Uani 1 1 d . .
H02T H 0.612371 0.860410 0.993109 0.072 Uiso 1 1 calc R .
C02U C 0.4897(3) 0.9865(2) 0.08880(17) 0.0609(12) Uani 1 1 d . .
H02U H 0.478364 1.026772 0.073503 0.073 Uiso 1 1 calc R .
C02V C 0.3586(3) 0.9771(2) 0.31355(18) 0.0589(11) Uani 1 1 d . .
H02A H 0.303397 0.956221 0.283637 0.088 Uiso 1 1 calc GR .
H02B H 0.397220 0.971502 0.289543 0.088 Uiso 1 1 calc GR .
H02D H 0.378442 1.034026 0.333753 0.088 Uiso 1 1 calc GR .
C02W C 0.6318(3) 0.8210(2) 0.90950(18) 0.0609(12) Uani 1 1 d . .
H02W H 0.690639 0.846242 0.924807 0.073 Uiso 1 1 calc R .
C02X C 0.1977(3) 0.0465(2) 0.59401(18) 0.0624(12) Uani 1 1 d . .
H02X H 0.148312 0.011361 0.603400 0.075 Uiso 1 1 calc R .
C02Y C -0.0613(3) -0.0310(2) 0.24328(18) 0.0615(12) Uani 1 1 d . .
H02Y H -0.053251 -0.077390 0.245524 0.074 Uiso 1 1 calc R .
C02Z C 0.1397(3) 0.7801(2) 0.48354(18) 0.0566(11) Uani 1 1 d . .
H02Z H 0.184950 0.765672 0.500051 0.068 Uiso 1 1 calc R .
C030 C 0.3341(3) 0.0777(2) 0.58856(18) 0.0631(13) Uani 1 1 d . .
H030 H 0.378923 0.064138 0.593854 0.076 Uiso 1 1 calc R .
C031 C -0.1501(3) 0.0320(3) 0.2426(2) 0.0654(12) Uani 1 1 d . .
H031 H -0.202485 0.029182 0.244836 0.079 Uiso 1 1 calc R .
C032 C 0.5874(3) 0.9383(3) 0.12370(19) 0.0638(12) Uani 1 1 d . .
H032 H 0.642938 0.945468 0.131608 0.077 Uiso 1 1 calc R .
C033 C 0.5692(3) 0.9949(3) 0.1013(2) 0.0662(13) Uani 1 1 d . .
H033 H 0.612228 1.040770 0.094186 0.079 Uiso 1 1 calc R .
C034 C 0.2630(3) 0.0290(2) 0.59979(19) 0.0654(13) Uani 1 1 d . .
H034 H 0.257826 -0.019070 0.612126 0.079 Uiso 1 1 calc R .
C035 C -0.1083(3) 0.1715(2) 0.22412(19) 0.0572(11) Uani 1 1 d . .
H035 H -0.057236 0.213959 0.217086 0.069 Uiso 1 1 calc R .
C036 C -0.0769(3) 0.2793(3) -0.1588(2) 0.0679(12) Uani 1 1 d . .
H036 H -0.052807 0.282651 -0.112366 0.081 Uiso 1 1 calc R .
C037 C 0.4259(3) 0.2040(3) 0.5597(2) 0.0637(12) Uani 1 1 d . .
H037 H 0.420990 0.252805 0.550828 0.076 Uiso 1 1 calc R .
C038 C 0.4381(3) 0.9652(3) 0.41421(19) 0.0636(12) Uani 1 1 d . .
H03A H 0.452465 1.019739 0.437413 0.095 Uiso 1 1 calc GR .
H03B H 0.479819 0.967215 0.390806 0.095 Uiso 1 1 calc GR .
H03C H 0.436878 0.931720 0.445393 0.095 Uiso 1 1 calc GR .
C039 C 0.5499(3) 0.8089(3) 0.15909(18) 0.0595(11) Uani 1 1 d . .
H039 H 0.499574 0.770363 0.170000 0.071 Uiso 1 1 calc R .
C03A C -0.1356(3) -0.0324(3) 0.2473(2) 0.0742(14) Uani 1 1 d . .
H03D H -0.177881 -0.079427 0.253523 0.089 Uiso 1 1 calc R .
C03B C 0.2115(3) 0.3341(3) -0.1778(2) 0.0671(12) Uani 1 1 d . .
H03E H 0.223666 0.360628 -0.131068 0.081 Uiso 1 1 calc R .
C03C C 0.0850(4) 0.2602(3) -0.2730(2) 0.0771(15) Uani 1 1 d . .
H03F H 0.119824 0.255802 -0.299523 0.093 Uiso 1 1 calc R .
C03D C 0.1295(3) 0.1357(3) 0.5644(2) 0.0679(12) Uani 1 1 d . .
H03G H 0.153220 0.195621 0.575728 0.082 Uiso 1 1 calc R .
C03E C 0.3025(3) 0.9059(3) 0.0157(2) 0.0768(14) Uani 1 1 d . .
H03H H 0.330741 0.959110 0.007064 0.115 Uiso 1 1 calc GR .
H03I H 0.242948 0.890114 0.008137 0.115 Uiso 1 1 calc GR .
H03J H 0.310634 0.866611 -0.013364 0.115 Uiso 1 1 calc GR .
C03F C -0.0500(3) 0.2337(3) -0.2632(2) 0.0812(16) Uani 1 1 d . .
H03K H -0.107555 0.211935 -0.283904 0.097 Uiso 1 1 calc R .
C03G C 0.0037(4) 0.2290(3) -0.2985(2) 0.0816(16) Uani 1 1 d . .
H03L H -0.018306 0.202235 -0.343159 0.098 Uiso 1 1 calc R .
C03H C 0.6427(3) 0.7692(3) 0.7976(2) 0.0794(15) Uani 1 1 d . .
H03M H 0.602978 0.724765 0.759241 0.095 Uiso 1 1 calc R .
C03I C 0.3268(3) 0.7596(3) 0.8630(2) 0.0844(15) Uani 1 1 d . .
H03N H 0.340819 0.777264 0.910321 0.127 Uiso 1 1 calc GR .
H03O H 0.266218 0.730801 0.845755 0.127 Uiso 1 1 calc GR .
H03P H 0.348965 0.806545 0.844507 0.127 Uiso 1 1 calc GR .
C03J C 0.3324(4) 0.9749(3) 0.1322(2) 0.0903(16) Uani 1 1 d . .
H03Q H 0.354105 0.974593 0.177100 0.135 Uiso 1 1 calc GR .
H03R H 0.274258 0.964662 0.125174 0.135 Uiso 1 1 calc GR .
H03S H 0.365251 1.027484 0.124188 0.135 Uiso 1 1 calc GR .
C03K C 0.3281(3) 0.6287(3) 0.8706(2) 0.0796(14) Uani 1 1 d . .
H03T H 0.344338 0.588996 0.851537 0.119 Uiso 1 1 calc GR .
H03U H 0.267421 0.605936 0.858944 0.119 Uiso 1 1 calc GR .
H03V H 0.349328 0.642802 0.917940 0.119 Uiso 1 1 calc GR .
C03L C -0.1756(3) 0.1472(3) 0.1636(2) 0.0870(15) Uani 1 1 d . .
H03W H -0.158876 0.128488 0.126458 0.130 Uiso 1 1 calc GR .
H03X H -0.185323 0.193395 0.157393 0.130 Uiso 1 1 calc GR .
H03Y H -0.226689 0.103760 0.167287 0.130 Uiso 1 1 calc GR .
C03M C 0.0797(3) 0.1073(3) 0.4940(2) 0.0867(15) Uani 1 1 d . .
H03Z H 0.116901 0.128682 0.466485 0.130 Uiso 1 1 calc GR .
H H 0.037324 0.126361 0.488552 0.130 Uiso 1 1 calc GR .
HA H 0.052761 0.048392 0.481396 0.130 Uiso 1 1 calc GR .
C03N C -0.0851(3) 0.3562(3) -0.1628(3) 0.0902(16) Uani 1 1 d . .
H03 H -0.030408 0.402836 -0.145323 0.135 Uiso 1 1 calc GR .
HB H -0.123006 0.360592 -0.137490 0.135 Uiso 1 1 calc GR .
HC H -0.107183 0.354291 -0.208237 0.135 Uiso 1 1 calc GR .
O03O O 0.2903(3) 0.8656(4) 0.6531(2) 0.1585(19) Uani 1 1 d . .
H0BA H 0.315113 0.880269 0.624467 0.238 Uiso 1 1 calc GR .
C03P C 0.1130(4) 0.7981(3) 0.5426(2) 0.103(2) Uani 1 1 d . .
H0AA H 0.161338 0.839109 0.576632 0.155 Uiso 1 1 calc GR .
HD H 0.088259 0.749052 0.558034 0.155 Uiso 1 1 calc GR .
HE H 0.071938 0.818123 0.532055 0.155 Uiso 1 1 calc GR .
C03Q C -0.1642(3) 0.2075(3) -0.1822(3) 0.1032(18) Uani 1 1 d . .
H1AA H -0.186636 0.200801 -0.228628 0.155 Uiso 1 1 calc GR .
HF H -0.200651 0.217495 -0.157958 0.155 Uiso 1 1 calc GR .
HG H -0.160791 0.158610 -0.175038 0.155 Uiso 1 1 calc GR .
C03R C 0.0785(4) 0.7076(3) 0.4329(2) 0.104(2) Uani 1 1 d . .
H2AA H 0.028468 0.713735 0.416924 0.156 Uiso 1 1 calc GR .
HH H 0.063787 0.660289 0.451350 0.156 Uiso 1 1 calc GR .
HI H 0.102674 0.700709 0.396861 0.156 Uiso 1 1 calc GR .
C03S C 0.1310(3) 0.0363(4) 0.2922(3) 0.114(2) Uani 1 1 d . .
H3AA H 0.149675 0.086316 0.324719 0.171 Uiso 1 1 calc GR .
HJ H 0.179346 0.029634 0.285237 0.171 Uiso 1 1 calc GR .
HK H 0.095335 -0.009269 0.307441 0.171 Uiso 1 1 calc GR .
C03T C 0.0742(4) 0.1046(4) 0.6104(3) 0.1018(18) Uani 1 1 d . .
H4AA H 0.050527 0.045884 0.601573 0.153 Uiso 1 1 calc GR .
HL H 0.029264 0.120237 0.603412 0.153 Uiso 1 1 calc GR .
HM H 0.107818 0.127959 0.655525 0.153 Uiso 1 1 calc GR .
C03U C -0.1251(4) 0.2105(4) 0.2833(3) 0.113(2) Uani 1 1 d . .
H5AA H -0.179412 0.174233 0.288151 0.169 Uiso 1 1 calc GR .
HN H -0.124950 0.261251 0.277398 0.169 Uiso 1 1 calc GR .
HO H -0.081764 0.221065 0.322219 0.169 Uiso 1 1 calc GR .
C03V C 0.0711(4) -0.0262(3) 0.1715(3) 0.111(2) Uani 1 1 d . .
H6AA H 0.048559 -0.079086 0.181649 0.167 Uiso 1 1 calc GR .
HP H 0.124404 -0.014396 0.161428 0.167 Uiso 1 1 calc GR .
HQ H 0.032053 -0.026252 0.133931 0.167 Uiso 1 1 calc GR .
C03W C 0.1236(4) 0.5045(5) 0.5398(4) 0.112(2) Uani 1 1 d . .
C03X C 0.6197(4) 0.8432(4) 0.2208(3) 0.118(2) Uani 1 1 d . .
H7AA H 0.672328 0.875242 0.211217 0.178 Uiso 1 1 calc GR .
HR H 0.623084 0.799232 0.238636 0.178 Uiso 1 1 calc GR .
HS H 0.608787 0.877486 0.252632 0.178 Uiso 1 1 calc GR .
C03Y C 0.4444(4) 0.1678(4) 0.5005(3) 0.112(2) Uani 1 1 d . .
H8AA H 0.451876 0.120729 0.507787 0.169 Uiso 1 1 calc GR .
HT H 0.495270 0.207804 0.493364 0.169 Uiso 1 1 calc GR .
HU H 0.397940 0.151432 0.462289 0.169 Uiso 1 1 calc GR .
C03Z C 0.4963(3) 0.2325(4) 0.6197(3) 0.117(2) Uani 1 1 d . .
H9AA H 0.480706 0.252274 0.657134 0.176 Uiso 1 1 calc GR .
HV H 0.545855 0.275983 0.613974 0.176 Uiso 1 1 calc GR .
HW H 0.508169 0.187758 0.627088 0.176 Uiso 1 1 calc GR .
C040 C 0.4296(4) 0.9620(4) 0.7173(3) 0.110(2) Uani 1 1 d . .
H04T H 0.452065 0.937854 0.687465 0.165 Uiso 1 1 calc GR .
H04U H 0.465309 0.978395 0.761515 0.165 Uiso 1 1 calc GR .
H04V H 0.427539 1.009071 0.704253 0.165 Uiso 1 1 calc GR .
C041 C 0.4733(5) 0.5146(4) -0.0134(3) 0.119(2) Uani 1 1 d . .
C042 C 0.2638(4) 0.3979(4) -0.2100(3) 0.122(2) Uani 1 1 d . .
H04A H 0.245403 0.377102 -0.257200 0.184 Uiso 1 1 calc GR .
H04B H 0.322470 0.410758 -0.194499 0.184 Uiso 1 1 calc GR .
H04C H 0.256993 0.446599 -0.198834 0.184 Uiso 1 1 calc GR .
C043 C 0.2375(4) 0.2684(4) -0.1798(4) 0.159(3) Uani 1 1 d . .
H04D H 0.213159 0.234649 -0.151026 0.239 Uiso 1 1 calc GR .
H04E H 0.298171 0.292111 -0.165481 0.239 Uiso 1 1 calc GR .
H04F H 0.218013 0.235601 -0.224325 0.239 Uiso 1 1 calc GR .
C044 C 0.3468(5) 0.9038(5) 0.7153(3) 0.134(3) Uani 1 1 d . .
H04W H 0.351309 0.861725 0.736245 0.161 Uiso 1 1 calc R .
H04X H 0.322823 0.931105 0.741714 0.161 Uiso 1 1 calc R .
C045 C 0.5663(6) 0.7594(5) 0.1053(3) 0.148(3) Uani 1 1 d . .
H04G H 0.516009 0.730508 0.069297 0.223 Uiso 1 1 calc GR .
H04H H 0.581701 0.720682 0.122729 0.223 Uiso 1 1 calc GR .
H04I H 0.611773 0.795449 0.089750 0.223 Uiso 1 1 calc GR .
C046 C 0.6766(5) 0.8470(4) 0.7729(4) 0.159(3) Uani 1 1 d . .
H04J H 0.631867 0.862001 0.760285 0.239 Uiso 1 1 calc GR .
H04K H 0.697448 0.837965 0.735328 0.239 Uiso 1 1 calc GR .
H04L H 0.721840 0.890471 0.807567 0.239 Uiso 1 1 calc GR .
C047 C 0.4905(8) 0.4130(6) 0.0386(4) 0.149(3) Uani 1 1 d . .
C048 C 0.0899(5) 0.4630(7) 0.4753(4) 0.158(4) Uani 1 1 d . .
C049 C -0.0554(6) 0.4009(6) 0.0322(5) 0.168(3) Uani 1 1 d . .
H1BA H -0.014828 0.399620 0.008595 0.251 Uiso 1 1 calc GR .
HX H -0.027012 0.426589 0.078153 0.251 Uiso 1 1 calc GR .
HY H -0.082299 0.431549 0.014021 0.251 Uiso 1 1 calc GR .
C04A C 0.1410(5) 0.5863(6) 0.5580(5) 0.145(3) Uani 1 1 d . .
H04P H 0.129950 0.613603 0.526428 0.174 Uiso 1 1 calc R .
C04B C 0.3882(6) 0.4788(7) -0.0131(5) 0.168(4) Uani 1 1 d . .
H04Y H 0.353381 0.502619 -0.026627 0.202 Uiso 1 1 calc R .
C04D C 0.1884(8) 0.5803(12) 0.6636(4) 0.267(8) Uani 1 1 d . U
H04Q H 0.220244 0.617496 0.704093 0.320 Uiso 1 1 calc R .
C04E C 0.1742(5) 0.6249(8) 0.6225(7) 0.228(7) Uani 1 1 d . .
H04R H 0.186546 0.679496 0.637639 0.274 Uiso 1 1 calc R .
C04F C 0.3586(6) 0.4100(7) 0.0070(6) 0.180(4) Uani 1 1 d . .
H04Z H 0.300012 0.379336 -0.002993 0.216 Uiso 1 1 calc R .
C04H C 0.7104(6) 0.7479(7) 0.8227(4) 0.203(5) Uani 1 1 d . .
H04M H 0.760192 0.796723 0.847829 0.304 Uiso 1 1 calc GR .
H04N H 0.723047 0.722302 0.786217 0.304 Uiso 1 1 calc GR .
H04O H 0.692217 0.710563 0.850683 0.304 Uiso 1 1 calc GR .
C04I C 0.0927(11) 0.3553(10) 0.4886(13) 0.256(7) Uani 1 1 d . U
O04J O -0.0779(5) 0.2979(7) 0.0669(7) 0.309(6) Uani 1 1 d . .
H2BA H -0.113442 0.256673 0.074446 0.464 Uiso 1 1 calc GR .
C04K C -0.1142(7) 0.3240(7) 0.0263(6) 0.211(5) Uani 1 1 d . .
H3BA H -0.169024 0.296463 -0.001427 0.254 Uiso 1 1 calc R .
C04L C 0.4048(9) 0.3813(6) 0.0396(6) 0.189(4) Uani 1 1 d . .
H04 H 0.381900 0.341389 0.062704 0.227 Uiso 1 1 calc R .
C04M C 0.0746(7) 0.3929(9) 0.4499(6) 0.209(7) Uani 1 1 d . .
H04S H 0.050981 0.369818 0.404678 0.251 Uiso 1 1 calc R .
C6 C 0.1436(5) 0.4682(7) 0.5867(6) 0.175(5) Uani 1 1 d . .
C2 C 0.1795(11) 0.517(2) 0.6721(14) 0.429(14) Uani 1 1 d . U
H2 H 0.188056 0.498191 0.710154 0.514 Uiso 1 1 calc R .
C3 C 0.1241(8) 0.3724(12) 0.5572(11) 0.269(9) Uani 1 1 d . U
H3 H 0.132457 0.336822 0.581563 0.323 Uiso 1 1 calc R .
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'
N N 0.0061 0.0033 '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
C00Y N00C C01K 125.0(2) . .
C00Y N00C C029 117.3(2) . .
C01K N00C C029 117.2(2) . .
C00U N00D C024 118.1(2) . .
C018 N00D C00U 124.6(2) . .
C018 N00D C024 116.1(2) . .
C01T N00E C01V 112.1(2) . .
C01T N00E C025 123.3(2) . .
C01V N00E C025 124.6(3) . .
C01R N00F C01W 125.0(2) . .
C022 N00F C01R 112.4(2) . .
C022 N00F C01W 122.6(2) . .
C01Y N00H C01U 118.0(2) . .
C02A N00H C01U 117.3(2) . .
C02A N00H C01Y 123.8(3) . .
C026 N00I C02B 116.0(2) . .
C026 N00I C02E 125.3(3) . .
C02E N00I C02B 118.6(2) . .
C00K C00J C00X 120.5(3) . .
C00M C00J C00K 119.0(2) . .
C00M C00J C00X 120.5(2) . .
C00J C00K C00Y 120.1(2) . .
C00S C00K C00J 120.5(3) . .
C00S C00K C00Y 119.4(2) . .
C00N C00L C014 120.6(2) . .
C00N C00L C016 119.3(2) . .
C016 C00L C014 120.0(2) . .
C00J C00M C00P 120.0(2) . .
C00J C00M C011 118.8(2) . .
C00P C00M C011 121.2(3) . .
C00L C00N C00Z 119.0(2) . .
C00L C00N C010 120.4(2) . .
C010 C00N C00Z 120.6(2) . .
C00T C00O C00P 119.2(2) . .
C00Z C00O C00P 120.4(2) . .
C00Z C00O C00T 120.2(2) . .
C00M C00P C00O 119.4(2) . .
C00Q C00P C00M 120.0(2) . .
C00Q C00P C00O 120.6(2) . .
C00P C00Q C00S 118.4(2) . .
C00P C00Q C010 118.8(2) . .
C00S C00Q C010 122.3(2) . .
C00V C00R C00U 118.1(2) . .
C00V C00R C010 119.1(3) . .
C010 C00R C00U 121.9(2) . .
C00K C00S C00Q 121.5(2) . .
C00K C00S H00S 119.3 . .
C00Q C00S H00S 119.3 . .
C00O C00T C019 121.4(3) . .
C00O C00T C01B 118.4(2) . .
C019 C00T C01B 120.1(2) . .
O001 C00U N00D 120.0(3) . .
O001 C00U C00R 123.2(2) . .
N00D C00U C00R 116.6(2) . .
C00R C00V C016 120.5(2) . .
C00R C00V C017 120.0(3) . .
C016 C00V C017 119.4(2) . .
C01D C00W C016 119.9(2) . .
C01G C00W C016 119.3(3) . .
C01G C00W C01D 120.8(2) . .
C00J C00X C01K 119.7(2) . .
C01C C00X C00J 120.4(3) . .
C01C C00X C01K 119.8(3) . .
O006 C00Y N00C 120.8(3) . .
O006 C00Y C00K 122.1(2) . .
N00C C00Y C00K 117.0(2) . .
C00O C00Z C00N 118.3(2) . .
C00O C00Z C012 121.2(2) . .
C012 C00Z C00N 120.3(2) . .
C00N C010 C00Q 118.2(2) . .
C00R C010 C00N 118.8(2) . .
C00R C010 C00Q 122.9(2) . .
C00M C011 C019 119.0(2) . .
C013 C011 C00M 119.5(3) . .
C013 C011 C019 121.4(2) . .
C00Z C012 C01E 118.1(2) . .
C00Z C012 C01F 117.3(2) . .
C01F C012 C01E 124.6(3) . .
C011 C013 C01A 116.6(3) . .
C011 C013 C01C 120.0(2) . .
C01C C013 C01A 123.3(3) . .
C01E C014 C00L 120.3(2) . .
C01E C014 C01H 120.8(3) . .
C01H C014 C00L 118.8(2) . .
C019 C015 C01L 118.5(2) . .
C01P C015 C019 117.8(3) . .
C01P C015 C01L 123.6(2) . .
C00L C016 C00W 120.7(2) . .
C00V C016 C00L 119.5(2) . .
C00V C016 C00W 119.8(2) . .
C00V C017 C018 120.0(2) . .
C021 C017 C00V 120.9(3) . .
C021 C017 C018 119.2(2) . .
O002 C018 N00D 120.6(3) . .
O002 C018 C017 123.0(3) . .
N00D C018 C017 116.3(2) . .
C00T C019 C011 119.4(2) . .
C015 C019 C00T 120.4(3) . .
C015 C019 C011 120.1(2) . .
C013 C01A C01V 129.4(3) . .
C01P C01A C013 121.9(2) . .
C01P C01A C01V 108.7(2) . .
C01F C01B C00T 120.7(2) . .
C01F C01B C01Q 121.0(3) . .
C01Q C01B C00T 118.3(2) . .
C00X C01C C013 120.3(3) . .
C00X C01C H01C 119.8 . .
C013 C01C H01C 119.8 . .
C00W C01D C01H 119.2(2) . .
C01M C01D C00W 121.3(3) . .
C01M C01D C01H 119.5(3) . .
C014 C01E C012 119.1(2) . .
C01X C01E C012 123.8(2) . .
C01X C01E C014 116.9(2) . .
C012 C01F C01Y 122.3(3) . .
C01B C01F C012 120.0(3) . .
C01B C01F C01Y 116.8(2) . .
C00W C01G C021 119.6(2) . .
C01I C01G C00W 116.5(3) . .
C01I C01G C021 123.9(2) . .
C014 C01H C01D 121.2(3) . .
C01J C01H C014 120.0(2) . .
C01J C01H C01D 118.8(2) . .
C01G C01I C022 128.5(3) . .
C01N C01I C01G 122.6(3) . .
C01N C01I C022 108.9(2) . .
C01O C01J C01H 118.7(3) . .
C01S C01J C01H 120.3(3) . .
C01S C01J C01O 121.0(3) . .
O008 C01K N00C 120.4(3) . .
O008 C01K C00X 122.4(3) . .
N00C C01K C00X 117.2(2) . .
C015 C01L H01L 119.5 . .
C01Q C01L C015 120.9(3) . .
C01Q C01L H01L 119.5 . .
C01D C01M C01N 116.4(3) . .
C01D C01M C01Z 119.9(3) . .
C01Z C01M C01N 123.6(3) . .
C01I C01N C01M 122.1(3) . .
C01I C01N C01R 108.4(3) . .
C01M C01N C01R 129.4(3) . .
C01J C01O C02E 119.6(3) . .
C01X C01O C01J 121.1(3) . .
C01X C01O C02E 119.3(3) . .
C015 C01P C01T 129.9(3) . .
C01A C01P C015 122.0(2) . .
C01A C01P C01T 108.1(2) . .
C01B C01Q C02A 120.7(3) . .
C01L C01Q C01B 121.6(3) . .
C01L C01Q C02A 117.7(3) . .
O007 C01R N00F 125.1(3) . .
O007 C01R C01N 129.6(3) . .
N00F C01R C01N 105.3(3) . .
C01J C01S C026 120.2(3) . .
C01Z C01S C01J 121.4(3) . .
C01Z C01S C026 118.4(3) . .
O004 C01T N00E 125.4(3) . .
O004 C01T C01P 128.9(3) . .
N00E C01T C01P 105.7(3) . .
C027 C01U N00H 118.6(3) . .
C02I C01U N00H 117.3(3) . .
C02I C01U C027 124.1(3) . .
O003 C01V N00E 125.1(3) . .
O003 C01V C01A 129.5(3) . .
N00E C01V C01A 105.4(3) . .
C028 C01W N00F 117.2(3) . .
C02G C01W N00F 118.5(3) . .
C02G C01W C028 124.2(3) . .
C01E C01X H01X 119.0 . .
C01O C01X C01E 122.0(3) . .
C01O C01X H01X 119.0 . .
O005 C01Y N00H 119.1(3) . .
O005 C01Y C01F 122.6(3) . .
N00H C01Y C01F 118.0(3) . .
C01M C01Z H01Z 120.0 . .
C01S C01Z C01M 119.9(3) . .
C01S C01Z H01Z 120.0 . .
C024 C020 C023 122.2(3) . .
C024 C020 C02C 115.9(3) . .
C02C C020 C023 121.9(3) . .
C017 C021 C01G 120.7(3) . .
C017 C021 H021 119.6 . .
C01G C021 H021 119.6 . .
O00A C022 N00F 125.4(3) . .
O00A C022 C01I 129.6(3) . .
N00F C022 C01I 105.0(3) . .
C020 C023 H023 107.1 . .
C020 C023 C02V 113.0(3) . .
C020 C023 C038 113.2(3) . .
C02V C023 H023 107.1 . .
C038 C023 H023 107.1 . .
C038 C023 C02V 109.0(3) . .
C020 C024 N00D 118.8(3) . .
C02D C024 N00D 117.3(3) . .
C02D C024 C020 123.8(3) . .
C02K C025 N00E 117.4(3) . .
C02K C025 C02N 124.4(3) . .
C02N C025 N00E 118.2(3) . .
O00G C026 N00I 121.0(3) . .
O00G C026 C01S 122.5(3) . .
N00I C026 C01S 116.5(3) . .
C01U C027 C02J 123.1(3) . .
C01U C027 C02Y 116.7(4) . .
C02Y C027 C02J 120.3(4) . .
C01W C028 C02P 115.7(3) . .
C01W C028 C02R 122.1(3) . .
C02P C028 C02R 122.2(3) . .
C02F C029 N00C 119.7(3) . .
C02F C029 C02O 123.3(3) . .
C02O C029 N00C 116.9(3) . .
O00B C02A N00H 118.9(3) . .
O00B C02A C01Q 124.0(3) . .
N00H C02A C01Q 116.9(2) . .
C02H C02B N00I 120.1(3) . .
C02H C02B C02S 123.2(3) . .
C02S C02B N00I 116.4(3) . .
C020 C02C H02C 118.9 . .
C02M C02C C020 122.2(3) . .
C02M C02C H02C 118.9 . .
C024 C02D C02Z 123.4(3) . .
C02Q C02D C024 116.8(3) . .
C02Q C02D C02Z 119.8(4) . .
O009 C02E N00I 121.0(3) . .
O009 C02E C01O 122.9(3) . .
N00I C02E C01O 116.1(3) . .
C029 C02F C02L 122.8(3) . .
C029 C02F C02U 116.3(4) . .
C02U C02F C02L 120.9(4) . .
C01W C02G C02W 117.0(4) . .
C01W C02G C03H 121.0(3) . .
C02W C02G C03H 122.0(4) . .
C02B C02H C030 117.4(4) . .
C02B C02H C037 122.5(3) . .
C030 C02H C037 120.1(4) . .
C01U C02I C031 117.1(4) . .
C01U C02I C035 123.3(3) . .
C031 C02I C035 119.5(4) . .
C027 C02J H02J 106.5 . .
C027 C02J C03V 110.6(3) . .
C03S C02J C027 112.5(4) . .
C03S C02J H02J 106.5 . .
C03S C02J C03V 113.8(5) . .
C03V C02J H02J 106.5 . .
C025 C02K C03B 124.2(3) . .
C025 C02K C03C 115.8(4) . .
C03C C02K C03B 119.9(4) . .
C02F C02L H02L 107.1 . .
C02F C02L C03E 113.5(3) . .
C02F C02L C03J 111.0(4) . .
C03E C02L H02L 107.1 . .
C03E C02L C03J 110.8(4) . .
C03J C02L H02L 107.1 . .
C02C C02M H02M 120.2 . .
C02C C02M C02Q 119.7(4) . .
C02Q C02M H02M 120.2 . .
C025 C02N C036 122.2(3) . .
C03F C02N C025 116.3(4) . .
C03F C02N C036 121.4(4) . .
C029 C02O C039 122.7(3) . .
C032 C02O C029 116.9(4) . .
C032 C02O C039 120.4(4) . .
C028 C02P H02P 119.4 . .
C02T C02P C028 121.2(4) . .
C02T C02P H02P 119.4 . .
C02D C02Q H02Q 119.2 . .
C02M C02Q C02D 121.6(4) . .
C02M C02Q H02Q 119.2 . .
C028 C02R H02R 107.6 . .
C028 C02R C03I 111.9(4) . .
C028 C02R C03K 111.6(3) . .
C03I C02R H02R 107.6 . .
C03I C02R C03K 110.4(4) . .
C03K C02R H02R 107.6 . .
C02B C02S C02X 116.0(4) . .
C02B C02S C03D 122.1(3) . .
C02X C02S C03D 121.9(4) . .
C02P C02T H02T 119.1 . .
C02P C02T C02W 121.9(4) . .
C02W C02T H02T 119.1 . .
C02F C02U H02U 119.7 . .
C033 C02U C02F 120.7(4) . .
C033 C02U H02U 119.7 . .
C023 C02V H02A 109.5 . .
C023 C02V H02B 109.5 . .
C023 C02V H02D 109.5 . .
H02A C02V H02B 109.5 . .
H02A C02V H02D 109.5 . .
H02B C02V H02D 109.5 . .
C02G C02W H02W 119.9 . .
C02T C02W C02G 120.2(4) . .
C02T C02W H02W 119.9 . .
C02S C02X H02X 119.7 . .
C034 C02X C02S 120.7(4) . .
C034 C02X H02X 119.7 . .
C027 C02Y H02Y 119.9 . .
C03A C02Y C027 120.2(4) . .
C03A C02Y H02Y 119.9 . .
C02D C02Z H02Z 103.4 . .
C03P C02Z C02D 116.0(3) . .
C03P C02Z H02Z 103.4 . .
C03P C02Z C03R 116.2(4) . .
C03R C02Z C02D 112.2(3) . .
C03R C02Z H02Z 103.4 . .
C02H C030 H030 119.4 . .
C034 C030 C02H 121.2(4) . .
C034 C030 H030 119.4 . .
C02I C031 H031 119.8 . .
C03A C031 C02I 120.3(5) . .
C03A C031 H031 119.8 . .
C02O C032 H032 119.0 . .
C033 C032 C02O 121.9(4) . .
C033 C032 H032 119.0 . .
C02U C033 H033 119.6 . .
C032 C033 C02U 120.9(4) . .
C032 C033 H033 119.6 . .
C02X C034 H034 119.2 . .
C030 C034 C02X 121.6(4) . .
C030 C034 H034 119.2 . .
C02I C035 H035 106.2 . .
C02I C035 C03U 113.5(4) . .
C03L C035 C02I 111.3(3) . .
C03L C035 H035 106.2 . .
C03L C035 C03U 112.7(4) . .
C03U C035 H035 106.2 . .
C02N C036 H036 108.6 . .
C02N C036 C03N 111.0(4) . .
C02N C036 C03Q 111.6(4) . .
C03N C036 H036 108.6 . .
C03N C036 C03Q 108.4(4) . .
C03Q C036 H036 108.6 . .
C02H C037 H037 106.6 . .
C02H C037 C03Y 111.9(4) . .
C02H C037 C03Z 112.7(4) . .
C03Y C037 H037 106.6 . .
C03Z C037 H037 106.6 . .
C03Z C037 C03Y 111.9(5) . .
C023 C038 H03A 109.5 . .
C023 C038 H03B 109.5 . .
C023 C038 H03C 109.5 . .
H03A C038 H03B 109.5 . .
H03A C038 H03C 109.5 . .
H03B C038 H03C 109.5 . .
C02O C039 H039 106.3 . .
C02O C039 C045 111.7(4) . .
C03X C039 C02O 113.6(4) . .
C03X C039 H039 106.3 . .
C03X C039 C045 112.1(5) . .
C045 C039 H039 106.3 . .
C02Y C03A H03D 119.2 . .
C031 C03A C02Y 121.6(4) . .
C031 C03A H03D 119.2 . .
C02K C03B H03E 107.5 . .
C02K C03B C042 113.8(4) . .
C02K C03B C043 110.5(4) . .
C042 C03B H03E 107.5 . .
C043 C03B H03E 107.5 . .
C043 C03B C042 110.0(5) . .
C02K C03C H03F 119.9 . .
C03G C03C C02K 120.2(5) . .
C03G C03C H03F 119.9 . .
C02S C03D H03G 106.7 . .
C02S C03D C03T 112.5(4) . .
C03M C03D C02S 111.8(4) . .
C03M C03D H03G 106.7 . .
C03M C03D C03T 112.0(4) . .
C03T C03D H03G 106.7 . .
C02L C03E H03H 109.5 . .
C02L C03E H03I 109.5 . .
C02L C03E H03J 109.5 . .
H03H C03E H03I 109.5 . .
H03H C03E H03J 109.5 . .
H03I C03E H03J 109.5 . .
C02N C03F H03K 119.9 . .
C03G C03F C02N 120.2(5) . .
C03G C03F H03K 119.9 . .
C03C C03G C03F 123.0(4) . .
C03C C03G H03L 118.5 . .
C03F C03G H03L 118.5 . .
C02G C03H H03M 107.0 . .
C02G C03H C046 109.7(4) . .
C046 C03H H03M 107.0 . .
C04H C03H C02G 114.4(5) . .
C04H C03H H03M 107.0 . .
C04H C03H C046 111.4(7) . .
C02R C03I H03N 109.5 . .
C02R C03I H03O 109.5 . .
C02R C03I H03P 109.5 . .
H03N C03I H03O 109.5 . .
H03N C03I H03P 109.5 . .
H03O C03I H03P 109.5 . .
C02L C03J H03Q 109.5 . .
C02L C03J H03R 109.5 . .
C02L C03J H03S 109.5 . .
H03Q C03J H03R 109.5 . .
H03Q C03J H03S 109.5 . .
H03R C03J H03S 109.5 . .
C02R C03K H03T 109.5 . .
C02R C03K H03U 109.5 . .
C02R C03K H03V 109.5 . .
H03T C03K H03U 109.5 . .
H03T C03K H03V 109.5 . .
H03U C03K H03V 109.5 . .
C035 C03L H03W 109.5 . .
C035 C03L H03X 109.5 . .
C035 C03L H03Y 109.5 . .
H03W C03L H03X 109.5 . .
H03W C03L H03Y 109.5 . .
H03X C03L H03Y 109.5 . .
C03D C03M H03Z 109.5 . .
C03D C03M H 109.5 . .
C03D C03M HA 109.5 . .
H03Z C03M H 109.5 . .
H03Z C03M HA 109.5 . .
H C03M HA 109.5 . .
C036 C03N H03 109.5 . .
C036 C03N HB 109.5 . .
C036 C03N HC 109.5 . .
H03 C03N HB 109.5 . .
H03 C03N HC 109.5 . .
HB C03N HC 109.5 . .
C044 O03O H0BA 109.5 . .
C02Z C03P H0AA 109.5 . .
C02Z C03P HD 109.5 . .
C02Z C03P HE 109.5 . .
H0AA C03P HD 109.5 . .
H0AA C03P HE 109.5 . .
HD C03P HE 109.5 . .
C036 C03Q H1AA 109.5 . .
C036 C03Q HF 109.5 . .
C036 C03Q HG 109.5 . .
H1AA C03Q HF 109.5 . .
H1AA C03Q HG 109.5 . .
HF C03Q HG 109.5 . .
C02Z C03R H2AA 109.5 . .
C02Z C03R HH 109.5 . .
C02Z C03R HI 109.5 . .
H2AA C03R HH 109.5 . .
H2AA C03R HI 109.5 . .
HH C03R HI 109.5 . .
C02J C03S H3AA 109.5 . .
C02J C03S HJ 109.5 . .
C02J C03S HK 109.5 . .
H3AA C03S HJ 109.5 . .
H3AA C03S HK 109.5 . .
HJ C03S HK 109.5 . .
C03D C03T H4AA 109.5 . .
C03D C03T HL 109.5 . .
C03D C03T HM 109.5 . .
H4AA C03T HL 109.5 . .
H4AA C03T HM 109.5 . .
HL C03T HM 109.5 . .
C035 C03U H5AA 109.5 . .
C035 C03U HN 109.5 . .
C035 C03U HO 109.5 . .
H5AA C03U HN 109.5 . .
H5AA C03U HO 109.5 . .
HN C03U HO 109.5 . .
C02J C03V H6AA 109.5 . .
C02J C03V HP 109.5 . .
C02J C03V HQ 109.5 . .
H6AA C03V HP 109.5 . .
H6AA C03V HQ 109.5 . .
HP C03V HQ 109.5 . .
C048 C03W C04A 120.2(9) . .
C6 C03W C048 120.8(10) . .
C6 C03W C04A 119.0(10) . .
C039 C03X H7AA 109.5 . .
C039 C03X HR 109.5 . .
C039 C03X HS 109.5 . .
H7AA C03X HR 109.5 . .
H7AA C03X HS 109.5 . .
HR C03X HS 109.5 . .
C037 C03Y H8AA 109.5 . .
C037 C03Y HT 109.5 . .
C037 C03Y HU 109.5 . .
H8AA C03Y HT 109.5 . .
H8AA C03Y HU 109.5 . .
HT C03Y HU 109.5 . .
C037 C03Z H9AA 109.5 . .
C037 C03Z HV 109.5 . .
C037 C03Z HW 109.5 . .
H9AA C03Z HV 109.5 . .
H9AA C03Z HW 109.5 . .
HV C03Z HW 109.5 . .
H04T C040 H04U 109.5 . .
H04T C040 H04V 109.5 . .
H04U C040 H04V 109.5 . .
C044 C040 H04T 109.5 . .
C044 C040 H04U 109.5 . .
C044 C040 H04V 109.5 . .
C041 C041 C047 117.4(10) 2_665 2_665
C041 C041 C04B 121.2(10) 2_665 .
C04B C041 C047 121.3(7) . 2_665
C03B C042 H04A 109.5 . .
C03B C042 H04B 109.5 . .
C03B C042 H04C 109.5 . .
H04A C042 H04B 109.5 . .
H04A C042 H04C 109.5 . .
H04B C042 H04C 109.5 . .
C03B C043 H04D 109.5 . .
C03B C043 H04E 109.5 . .
C03B C043 H04F 109.5 . .
H04D C043 H04E 109.5 . .
H04D C043 H04F 109.5 . .
H04E C043 H04F 109.5 . .
O03O C044 C040 116.5(6) . .
O03O C044 H04W 108.2 . .
O03O C044 H04X 108.2 . .
C040 C044 H04W 108.2 . .
C040 C044 H04X 108.2 . .
H04W C044 H04X 107.3 . .
C039 C045 H04G 109.5 . .
C039 C045 H04H 109.5 . .
C039 C045 H04I 109.5 . .
H04G C045 H04H 109.5 . .
H04G C045 H04I 109.5 . .
H04H C045 H04I 109.5 . .
C03H C046 H04J 109.5 . .
C03H C046 H04K 109.5 . .
C03H C046 H04L 109.5 . .
H04J C046 H04K 109.5 . .
H04J C046 H04L 109.5 . .
H04K C046 H04L 109.5 . .
C04L C047 C041 118.6(8) . 2_665
C04M C048 C03W 129.2(13) . .
H1BA C049 HX 109.5 . .
H1BA C049 HY 109.5 . .
HX C049 HY 109.5 . .
C04K C049 H1BA 109.5 . .
C04K C049 HX 109.5 . .
C04K C049 HY 109.5 . .
C03W C04A H04P 120.9 . .
C04E C04A C03W 118.1(10) . .
C04E C04A H04P 120.9 . .
C041 C04B H04Y 121.1 . .
C04F C04B C041 117.7(8) . .
C04F C04B H04Y 121.1 . .
C04E C04D H04Q 105.6 . .
C2 C04D H04Q 105.6 . .
C2 C04D C04E 149(2) . .
C04A C04E H04R 121.9 . .
C04D C04E C04A 116.1(13) . .
C04D C04E H04R 121.9 . .
C04B C04F H04Z 117.3 . .
C04L C04F C04B 125.5(10) . .
C04L C04F H04Z 117.3 . .
C03H C04H H04M 109.5 . .
C03H C04H H04N 109.5 . .
C03H C04H H04O 109.5 . .
H04M C04H H04N 109.5 . .
H04M C04H H04O 109.5 . .
H04N C04H H04O 109.5 . .
C04M C04I C3 135(2) . .
C04K O04J H2BA 109.5 . .
C049 C04K H3BA 128.2 . .
O04J C04K C049 103.6(10) . .
O04J C04K H3BA 128.2 . .
C047 C04L H04 121.3 . .
C04F C04L C047 117.5(10) . .
C04F C04L H04 121.3 . .
C048 C04M C04I 114.9(17) . .
C048 C04M H04S 122.5 . .
C04I C04M H04S 122.5 . .
C03W C6 C2 122.4(13) . .
C03W C6 C3 113.6(11) . .
C3 C6 C2 123.8(12) . .
C04D C2 C6 94.4(16) . .
C04D C2 H2 132.8 . .
C6 C2 H2 132.8 . .
C04I C3 C6 106.7(10) . .
C04I C3 H3 126.7 . .
C6 C3 H3 126.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O001 C00U 1.216(3) .
O002 C018 1.221(3) .
O003 C01V 1.211(4) .
O004 C01T 1.208(3) .
O005 C01Y 1.219(4) .
O006 C00Y 1.214(3) .
O007 C01R 1.210(3) .
O008 C01K 1.208(3) .
O009 C02E 1.224(4) .
O00A C022 1.204(4) .
O00B C02A 1.225(3) .
N00C C00Y 1.397(4) .
N00C C01K 1.401(4) .
N00C C029 1.451(4) .
N00D C00U 1.410(4) .
N00D C018 1.390(4) .
N00D C024 1.465(4) .
N00E C01T 1.393(4) .
N00E C01V 1.400(4) .
N00E C025 1.454(4) .
N00F C01R 1.399(4) .
N00F C01W 1.457(4) .
N00F C022 1.386(4) .
O00G C026 1.217(4) .
N00H C01U 1.458(4) .
N00H C01Y 1.403(4) .
N00H C02A 1.403(4) .
N00I C026 1.386(4) .
N00I C02B 1.461(4) .
N00I C02E 1.400(4) .
C00J C00K 1.419(4) .
C00J C00M 1.407(4) .
C00J C00X 1.421(4) .
C00K C00S 1.368(4) .
C00K C00Y 1.483(4) .
C00L C00N 1.407(4) .
C00L C014 1.427(4) .
C00L C016 1.415(4) .
C00M C00P 1.417(4) .
C00M C011 1.419(4) .
C00N C00Z 1.441(4) .
C00N C010 1.421(4) .
C00O C00P 1.431(4) .
C00O C00T 1.413(4) .
C00O C00Z 1.409(4) .
C00P C00Q 1.405(4) .
C00Q C00S 1.416(4) .
C00Q C010 1.452(4) .
C00R C00U 1.480(4) .
C00R C00V 1.408(4) .
C00R C010 1.413(4) .
C00S H00S 0.9500 .
C00T C019 1.418(4) .
C00T C01B 1.426(4) .
C00V C016 1.413(4) .
C00V C017 1.422(4) .
C00W C016 1.424(4) .
C00W C01D 1.417(4) .
C00W C01G 1.414(4) .
C00X C01C 1.355(4) .
C00X C01K 1.483(4) .
C00Z C012 1.427(4) .
C011 C013 1.408(4) .
C011 C019 1.432(4) .
C012 C01E 1.453(4) .
C012 C01F 1.426(4) .
C013 C01A 1.422(4) .
C013 C01C 1.422(4) .
C014 C01E 1.422(4) .
C014 C01H 1.425(4) .
C015 C019 1.407(4) .
C015 C01L 1.438(4) .
C015 C01P 1.406(4) .
C017 C018 1.476(4) .
C017 C021 1.358(4) .
C01A C01P 1.377(4) .
C01A C01V 1.485(4) .
C01B C01F 1.414(4) .
C01B C01Q 1.419(4) .
C01C H01C 0.9500 .
C01D C01H 1.429(4) .
C01D C01M 1.412(4) .
C01E C01X 1.420(4) .
C01F C01Y 1.495(4) .
C01G C01I 1.412(4) .
C01G C021 1.427(4) .
C01H C01J 1.409(4) .
C01I C01N 1.359(4) .
C01I C022 1.495(4) .
C01J C01O 1.408(4) .
C01J C01S 1.400(4) .
C01L H01L 0.9500 .
C01L C01Q 1.364(4) .
C01M C01N 1.417(4) .
C01M C01Z 1.418(4) .
C01N C01R 1.486(4) .
C01O C01X 1.377(4) .
C01O C02E 1.485(4) .
C01P C01T 1.490(4) .
C01Q C02A 1.452(4) .
C01S C01Z 1.366(4) .
C01S C026 1.486(4) .
C01U C027 1.386(5) .
C01U C02I 1.370(5) .
C01W C028 1.396(5) .
C01W C02G 1.380(5) .
C01X H01X 0.9500 .
C01Z H01Z 0.9500 .
C020 C023 1.508(5) .
C020 C024 1.396(4) .
C020 C02C 1.404(5) .
C021 H021 0.9500 .
C023 H023 1.0000 .
C023 C02V 1.533(5) .
C023 C038 1.516(5) .
C024 C02D 1.393(5) .
C025 C02K 1.379(5) .
C025 C02N 1.393(5) .
C027 C02J 1.513(6) .
C027 C02Y 1.394(5) .
C028 C02P 1.399(5) .
C028 C02R 1.508(5) .
C029 C02F 1.385(5) .
C029 C02O 1.415(5) .
C02B C02H 1.364(5) .
C02B C02S 1.404(5) .
C02C H02C 0.9500 .
C02C C02M 1.363(5) .
C02D C02Q 1.388(5) .
C02D C02Z 1.514(5) .
C02F C02L 1.481(6) .
C02F C02U 1.425(5) .
C02G C02W 1.399(5) .
C02G C03H 1.516(6) .
C02H C030 1.403(5) .
C02H C037 1.500(6) .
C02I C031 1.395(6) .
C02I C035 1.526(5) .
C02J H02J 1.0000 .
C02J C03S 1.454(6) .
C02J C03V 1.569(6) .
C02K C03B 1.490(6) .
C02K C03C 1.422(6) .
C02L H02L 1.0000 .
C02L C03E 1.508(5) .
C02L C03J 1.546(6) .
C02M H02M 0.9500 .
C02M C02Q 1.385(5) .
C02N C036 1.488(6) .
C02N C03F 1.383(6) .
C02O C032 1.376(5) .
C02O C039 1.515(6) .
C02P H02P 0.9500 .
C02P C02T 1.358(6) .
C02Q H02Q 0.9500 .
C02R H02R 1.0000 .
C02R C03I 1.525(6) .
C02R C03K 1.525(6) .
C02S C02X 1.413(5) .
C02S C03D 1.516(6) .
C02T H02T 0.9500 .
C02T C02W 1.360(6) .
C02U H02U 0.9500 .
C02U C033 1.371(6) .
C02V H02A 0.9800 .
C02V H02B 0.9800 .
C02V H02D 0.9800 .
C02W H02W 0.9500 .
C02X H02X 0.9500 .
C02X C034 1.359(6) .
C02Y H02Y 0.9500 .
C02Y C03A 1.371(6) .
C02Z H02Z 1.0000 .
C02Z C03P 1.489(6) .
C02Z C03R 1.481(6) .
C030 H030 0.9500 .
C030 C034 1.334(6) .
C031 H031 0.9500 .
C031 C03A 1.359(6) .
C032 H032 0.9500 .
C032 C033 1.365(6) .
C033 H033 0.9500 .
C034 H034 0.9500 .
C035 H035 1.0000 .
C035 C03L 1.490(6) .
C035 C03U 1.527(6) .
C036 H036 1.0000 .
C036 C03N 1.530(6) .
C036 C03Q 1.538(7) .
C037 H037 1.0000 .
C037 C03Y 1.522(7) .
C037 C03Z 1.504(6) .
C038 H03A 0.9800 .
C038 H03B 0.9800 .
C038 H03C 0.9800 .
C039 H039 1.0000 .
C039 C03X 1.514(6) .
C039 C045 1.538(7) .
C03A H03D 0.9500 .
C03B H03E 1.0000 .
C03B C042 1.534(7) .
C03B C043 1.498(7) .
C03C H03F 0.9500 .
C03C C03G 1.327(7) .
C03D H03G 1.0000 .
C03D C03M 1.515(6) .
C03D C03T 1.543(7) .
C03E H03H 0.9800 .
C03E H03I 0.9800 .
C03E H03J 0.9800 .
C03F H03K 0.9500 .
C03F C03G 1.371(7) .
C03G H03L 0.9500 .
C03H H03M 1.0000 .
C03H C046 1.546(8) .
C03H C04H 1.493(8) .
C03I H03N 0.9800 .
C03I H03O 0.9800 .
C03I H03P 0.9800 .
C03J H03Q 0.9800 .
C03J H03R 0.9800 .
C03J H03S 0.9800 .
C03K H03T 0.9800 .
C03K H03U 0.9800 .
C03K H03V 0.9800 .
C03L H03W 0.9800 .
C03L H03X 0.9800 .
C03L H03Y 0.9800 .
C03M H03Z 0.9800 .
C03M H 0.9800 .
C03M HA 0.9800 .
C03N H03 0.9800 .
C03N HB 0.9800 .
C03N HC 0.9800 .
O03O H0BA 0.8400 .
O03O C044 1.416(7) .
C03P H0AA 0.9800 .
C03P HD 0.9800 .
C03P HE 0.9800 .
C03Q H1AA 0.9800 .
C03Q HF 0.9800 .
C03Q HG 0.9800 .
C03R H2AA 0.9800 .
C03R HH 0.9800 .
C03R HI 0.9800 .
C03S H3AA 0.9800 .
C03S HJ 0.9800 .
C03S HK 0.9800 .
C03T H4AA 0.9800 .
C03T HL 0.9800 .
C03T HM 0.9800 .
C03U H5AA 0.9800 .
C03U HN 0.9800 .
C03U HO 0.9800 .
C03V H6AA 0.9800 .
C03V HP 0.9800 .
C03V HQ 0.9800 .
C03W C048 1.385(10) .
C03W C04A 1.417(10) .
C03W C6 1.374(11) .
C03X H7AA 0.9800 .
C03X HR 0.9800 .
C03X HS 0.9800 .
C03Y H8AA 0.9800 .
C03Y HT 0.9800 .
C03Y HU 0.9800 .
C03Z H9AA 0.9800 .
C03Z HV 0.9800 .
C03Z HW 0.9800 .
C040 H04T 0.9800 .
C040 H04U 0.9800 .
C040 H04V 0.9800 .
C040 C044 1.444(8) .
C041 C041 1.389(12) 2_665
C041 C047 1.475(11) 2_665
C041 C04B 1.421(10) .
C042 H04A 0.9800 .
C042 H04B 0.9800 .
C042 H04C 0.9800 .
C043 H04D 0.9800 .
C043 H04E 0.9800 .
C043 H04F 0.9800 .
C044 H04W 0.9900 .
C044 H04X 0.9900 .
C045 H04G 0.9800 .
C045 H04H 0.9800 .
C045 H04I 0.9800 .
C046 H04J 0.9800 .
C046 H04K 0.9800 .
C046 H04L 0.9800 .
C047 C04L 1.436(12) .
C048 C04M 1.250(14) .
C049 H1BA 0.9800 .
C049 HX 0.9800 .
C049 HY 0.9800 .
C049 C04K 1.371(11) .
C04A H04P 0.9500 .
C04A C04E 1.371(12) .
C04B H04Y 0.9500 .
C04B C04F 1.347(11) .
C04D H04Q 0.9500 .
C04D C04E 1.36(2) .
C04D C2 1.18(3) .
C04E H04R 0.9500 .
C04F H04Z 0.9500 .
C04F C04L 1.334(12) .
C04H H04M 0.9800 .
C04H H04N 0.9800 .
C04H H04O 0.9800 .
C04I C04M 1.25(2) .
C04I C3 1.42(3) .
O04J H2BA 0.8400 .
O04J C04K 1.278(10) .
C04K H3BA 0.9500 .
C04L H04 0.9500 .
C04M H04S 0.9500 .
C6 C2 1.81(3) .
C6 C3 1.69(2) .
C2 H2 0.9500 .
C3 H3 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 375 92 ' '
2 -0.024 0.467 0.255 151 51 ' '
3 0.023 0.533 0.745 151 51 ' '
4 0.039 0.898 0.621 13 2 ' '
5 0.500 0.500 0.500 512 164 ' '
6 0.961 0.102 0.379 13 2 ' '
