#------------------------------------------------------------------------------
#$Date: 2021-10-19 00:54:25 +0300 (Tue, 19 Oct 2021) $
#$Revision: 270011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129134.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_7129134
loop_
_publ_author_name
'Du, Pingwu'
'Wang, Shengda'
'Huang, Qiang'
'Wang, Jinyi'
'Huang, Pingsen'
'Fang, Pengwei'
_publ_section_title
;
 Precise Membrane Separation of Nanoparticles Using a Microporous Polymer
 Containing Radially π-Conjugated Molecular Carbocycles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04480J
_journal_year                    2021
_chemical_formula_moiety         'C92 H70'
_chemical_formula_sum            'C92 H70'
_chemical_formula_weight         1175.48
_chemical_name_common            Ring
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-01 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.64
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.920
_cell_length_b                   65.967
_cell_length_c                   18.697
_cell_measurement_reflns_used    94994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.084
_cell_measurement_theta_min      2.51
_cell_volume                     15883.108
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.107
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_number            14071
_diffrn_reflns_point_group_measured_fraction_full 0.500
_diffrn_reflns_point_group_measured_fraction_max 0.500
_diffrn_reflns_theta_full        25.042
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_min         1.255
_diffrn_source                   'SSRF, Beamline BL17B'
_exptl_absorpt_coefficient_mu    0.055
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4976
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -1(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1669
_refine_ls_number_reflns         14071
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0452
_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)+(0.0786P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                11786
_reflns_number_total             14071
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04480j2.cif
_cod_data_source_block           ring
_cod_original_cell_volume        15883.1
_cod_database_code               7129134
_shelx_shelxl_version_number     2014/7
_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:
 C00N(H00N), C00V(H00V), C00X(H00X), C010(H010), C011(H011), C012(H012),
 C015(H015), C017(H017), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01I(H01I), C01L(H01L), C01N(H01N), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01T(H01T), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C020(H020), C021(H021), C024(H024), C026(H026), C027(H027), C028(H028),
 C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D), C02F(H02F), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M),
 C02N(H02N), C02P(H02P), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U),
 C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030),
 C031(H031), C032(H032), C033(H033), C035(H035), C036(H036), C037(H037),
 C038(H038), C039(H039), C03A(H03F), C03D(H03D), C03E(H03E), C03F(H03G),
 C03J(H03J), C03N(H03N), C03O(H03O), C03P(H03P), C03Q(H03Q), C03S(H03S),
 C03U(H03U), C03V(H03V), C03Y(H03Y), C03Z(H03Z), C040(H040), C042(H042),
 C043(H043), C044(H044), C046(H046), C047(H047), C049(H049), C04C(H04D),
 C04D(H2AA), C04F(H3AA), C04G(H4AA), C04I(H5AA), C04J(H6AA), C04L(H7AA),
 C04M(H8AA), C04O(H04O), C04R(H0BA), C04T(H1BA), C04U(H04U), C04W(H04W),
 C04X(H2BA), C04Y(H04Y), C04Z(H04Z), C050(H050), C051(H051), C052(H052),
 C053(H053), C054(H054)
2.b Idealised Me refined as rotating group:
 C03K(H03A,H03B,H03C), C03X(H03H,H03I,H03K), C041(H04A,H04B,H04C), C045(H04R,
 H04S,H04T), C048(H04V,H04X,H04), C04A(H0AA,H,HA), C04B(H1AA,HB,HC), C04H(H04E,
 H04F,H04G), C04N(H9AA,HD,HE), C04P(H04H,H04I,H04J), C04Q(H04K,H04L,H04M),
 C04S(H04N,H04P,H04Q)
;
_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C -0.5864(2) -0.54092(4) -0.09998(12) 0.0202(5) Uani 1 1 d . . . . .
C002 C -0.2499(2) -0.90905(4) -0.73643(14) 0.0257(6) Uani 1 1 d . . . . .
C003 C -0.47247(19) -0.56075(4) -0.17888(12) 0.0193(5) Uani 1 1 d . . . . .
C004 C -0.52017(19) -0.55886(4) -0.11425(12) 0.0193(5) Uani 1 1 d . . . . .
C005 C -0.4545(2) -0.90832(4) -0.56995(13) 0.0210(5) Uani 1 1 d . . . . .
C006 C -0.50286(19) -0.57368(4) -0.06006(12) 0.0194(5) Uani 1 1 d . . . . .
C007 C -0.44319(19) -0.59081(4) -0.07087(12) 0.0194(5) Uani 1 1 d . . . . .
C008 C -0.4087(2) -0.92191(4) -0.68563(13) 0.0213(5) Uani 1 1 d . . . . .
C009 C -0.2457(2) -0.58877(4) -0.24136(13) 0.0244(5) Uani 1 1 d . . . . .
C00A C -0.3161(2) -0.60881(4) -0.14561(13) 0.0218(5) Uani 1 1 d . . . . .
C00B C -0.47340(19) -0.93881(4) -0.67630(13) 0.0204(5) Uani 1 1 d . . . . .
C00C C -0.51366(19) -0.92563(4) -0.56030(13) 0.0208(5) Uani 1 1 d . . . . .
C00D C -0.4680(2) -0.58278(4) -0.58656(13) 0.0250(6) Uani 1 1 d . . . . .
C00E C -0.7044(2) -0.50684(4) -0.06296(13) 0.0207(5) Uani 1 1 d . . . . .
C00F C -0.40510(19) -0.57726(4) -0.18842(12) 0.0204(5) Uani 1 1 d . . . . .
C00G C -0.52559(19) -0.94058(4) -0.61394(13) 0.0216(5) Uani 1 1 d . . . . .
C00H C -0.2741(2) -0.85395(4) -0.62920(14) 0.0288(6) Uani 1 1 d . . . . .
C00I C -0.5408(2) -0.56920(4) 0.01236(13) 0.0205(5) Uani 1 1 d . . . . .
C00J C -0.3157(2) -0.57380(4) -0.37762(13) 0.0243(5) Uani 1 1 d . . . . .
C00K C -0.5868(2) -0.95931(4) -0.59899(13) 0.0224(5) Uani 1 1 d . . . . .
C00L C -0.2318(2) -0.60441(4) -0.18626(13) 0.0246(6) Uani 1 1 d . . . . .
C00M C -0.6305(2) -0.94273(4) -0.35861(13) 0.0246(6) Uani 1 1 d . . . . .
C00N C -0.4621(2) -0.56570(4) -0.47176(13) 0.0248(6) Uani 1 1 d . . . . .
H00N H -0.4939 -0.5572 -0.4404 0.030 Uiso 1 1 calc R . . . .
C00O C -0.3629(2) -0.57316(4) -0.45249(13) 0.0241(6) Uani 1 1 d . . . . .
C00P C -0.5294(2) -0.59402(4) -0.64485(13) 0.0226(5) Uani 1 1 d . . . . .
C00Q C -0.3423(2) -0.57898(4) -0.25110(13) 0.0216(5) Uani 1 1 d . . . . .
C00R C -0.3580(2) -0.92561(4) -0.94831(13) 0.0253(6) Uani 1 1 d . . . . .
C00S C -0.4906(2) -0.54452(4) -0.23412(12) 0.0206(5) Uani 1 1 d . . . . .
C00T C -0.4327(2) -0.60695(4) -0.01393(12) 0.0224(5) Uani 1 1 d . . . . .
C00U C -0.4491(2) -0.89228(4) -0.51340(13) 0.0241(6) Uani 1 1 d . . . . .
C00V C -0.1617(2) -0.87876(4) -0.67863(14) 0.0301(6) Uani 1 1 d . . . . .
H00V H -0.0980 -0.8821 -0.6954 0.036 Uiso 1 1 calc R . . . .
C00W C -0.3285(2) -0.88947(4) -0.64276(13) 0.0225(5) Uani 1 1 d . . . . .
C00X C -0.1778(2) -0.58686(4) -0.29616(14) 0.0282(6) Uani 1 1 d . . . . .
H00X H -0.1091 -0.5910 -0.2875 0.034 Uiso 1 1 calc R . . . .
C00Y C -0.5558(2) -0.92993(4) -0.48882(13) 0.0238(5) Uani 1 1 d . . . . .
C00Z C -0.5270(2) -0.90531(4) -1.14108(13) 0.0257(6) Uani 1 1 d . . . . .
C010 C -0.3923(2) -0.76130(4) -0.73772(15) 0.0302(6) Uani 1 1 d . . . . .
H010 H -0.3260 -0.7579 -0.7184 0.036 Uiso 1 1 calc R . . . .
C011 C -0.3775(2) -0.57272(4) -0.32022(13) 0.0225(5) Uani 1 1 d . . . . .
H011 H -0.4447 -0.5677 -0.3281 0.027 Uiso 1 1 calc R . . . .
C012 C -0.6718(2) -0.61731(4) -0.67078(15) 0.0300(6) Uani 1 1 d . . . . .
H012 H -0.7339 -0.6228 -0.6580 0.036 Uiso 1 1 calc R . . . .
C013 C -0.4642(2) -0.91614(4) -1.08315(13) 0.0269(6) Uani 1 1 d . . . . .
C014 C -0.40070(19) -0.90635(4) -0.63288(13) 0.0214(5) Uani 1 1 d . . . . .
C015 C -0.1803(2) -0.91026(4) -0.78998(14) 0.0289(6) Uani 1 1 d . . . . .
H015 H -0.1129 -0.9055 -0.7805 0.035 Uiso 1 1 calc R . . . .
C016 C -0.2564(2) -0.64392(4) -0.13486(14) 0.0275(6) Uani 1 1 d . . . . .
C017 C -0.5141(2) -0.57075(4) -0.53715(13) 0.0249(6) Uani 1 1 d . . . . .
H017 H -0.5812 -0.5660 -0.5481 0.030 Uiso 1 1 calc R . . . .
C018 C -0.3436(2) -0.91995(4) -0.74666(13) 0.0235(5) Uani 1 1 d . . . . .
C019 C -0.6287(2) -0.87503(4) -1.22732(14) 0.0312(6) Uani 1 1 d . . . . .
C01A C -0.5081(2) -0.92891(4) -1.03430(13) 0.0258(6) Uani 1 1 d . . . . .
H01A H -0.5741 -0.9342 -1.0458 0.031 Uiso 1 1 calc R . . . .
C01B C -0.5900(2) -0.54145(4) -0.26664(13) 0.0254(6) Uani 1 1 d . . . . .
H01B H -0.6446 -0.5494 -0.2531 0.031 Uiso 1 1 calc R . . . .
C01C C -0.3455(2) -0.86943(4) -0.62050(13) 0.0248(6) Uani 1 1 d . . . . .
H01C H -0.4063 -0.8664 -0.5993 0.030 Uiso 1 1 calc R . . . .
C01D C -0.1498(2) -0.61849(4) -0.18552(14) 0.0285(6) Uani 1 1 d . . . . .
H01D H -0.0871 -0.6147 -0.2027 0.034 Uiso 1 1 calc R . . . .
C01E C -0.3753(2) -0.92696(4) -0.81645(13) 0.0224(5) Uani 1 1 d . . . . .
H01E H -0.4398 -0.9332 -0.8248 0.027 Uiso 1 1 calc R . . . .
C01F C -0.3125(2) -0.92482(4) -0.87287(13) 0.0254(6) Uani 1 1 d . . . . .
C01G C -0.2415(2) -0.89336(4) -0.68123(13) 0.0259(6) Uani 1 1 d . . . . .
C01H C -0.6302(2) -0.62383(4) -0.73324(13) 0.0257(6) Uani 1 1 d . . . . .
C01I C -0.4379(2) -0.75018(4) -0.79470(15) 0.0318(6) Uani 1 1 d . . . . .
H01I H -0.4012 -0.7396 -0.8134 0.038 Uiso 1 1 calc R . . . .
C01J C -0.6189(2) -0.55715(4) 0.14268(13) 0.0243(6) Uani 1 1 d . . . . .
C01K C -0.3907(2) -0.79379(4) -0.66566(15) 0.0329(6) Uani 1 1 d . . . . .
C01L C -0.4555(2) -0.93398(4) -0.96894(14) 0.0268(6) Uani 1 1 d . . . . .
H01L H -0.4854 -0.9430 -0.9385 0.032 Uiso 1 1 calc R . . . .
C01M C -0.6674(2) -0.64387(4) -0.76281(13) 0.0305(6) Uani 1 1 d . . . . .
C01N C -0.5429(2) -0.61384(4) -0.75399(14) 0.0287(6) Uani 1 1 d . . . . .
H01N H -0.5176 -0.6170 -0.7978 0.034 Uiso 1 1 calc R . . . .
C01O C -0.6991(2) -0.99402(4) -0.56225(13) 0.0237(5) Uani 1 1 d . . . . .
C01P C -0.6217(2) -0.60267(4) -0.62737(14) 0.0288(6) Uani 1 1 d . . . . .
H01P H -0.6507 -0.5986 -0.5858 0.035 Uiso 1 1 calc R . . . .
C01Q C -0.1769(2) -0.85974(4) -0.65158(14) 0.0314(6) Uani 1 1 d . . . . .
H01Q H -0.1221 -0.8505 -0.6480 0.038 Uiso 1 1 calc R . . . .
C01R C -0.3296(2) -0.62896(4) -0.12356(13) 0.0246(6) Uani 1 1 d . . . . .
H01R H -0.3886 -0.6324 -0.1009 0.029 Uiso 1 1 calc R . . . .
C01S C -0.7692(2) -0.48852(4) -0.04187(13) 0.0243(5) Uani 1 1 d . . . . .
C01T C -0.2109(2) -0.57904(4) -0.36197(14) 0.0278(6) Uani 1 1 d . . . . .
H01T H -0.1638 -0.5772 -0.3965 0.033 Uiso 1 1 calc R . . . .
C01U C -0.39183(19) -0.59255(4) -0.13500(13) 0.0201(5) Uani 1 1 d . . . . .
C01V C -0.5030(3) -0.63677(4) 0.04110(15) 0.0348(7) Uani 1 1 d . . . . .
H01V H -0.5573 -0.6459 0.0448 0.042 Uiso 1 1 calc R . . . .
C01W C -0.6749(2) -0.95072(4) -0.29054(13) 0.0281(6) Uani 1 1 d . . . . .
C01X C -0.5141(2) -0.62058(4) -0.00741(14) 0.0281(6) Uani 1 1 d . . . . .
H01X H -0.5763 -0.6189 -0.0355 0.034 Uiso 1 1 calc R . . . .
C01Y C -0.4927(2) -0.59919(4) -0.71089(14) 0.0283(6) Uani 1 1 d . . . . .
H01Y H -0.4342 -0.5928 -0.7259 0.034 Uiso 1 1 calc R . . . .
C01Z C -0.1618(2) -0.63781(4) -0.15950(14) 0.0297(6) Uani 1 1 d . . . . .
H01Z H -0.1065 -0.6469 -0.1583 0.036 Uiso 1 1 calc R . . . .
C020 C -0.6213(2) -0.89748(4) -1.12468(14) 0.0312(6) Uani 1 1 d . . . . .
H020 H -0.6518 -0.9023 -1.0846 0.037 Uiso 1 1 calc R . . . .
C021 C -0.6720(2) -0.88251(4) -1.16678(15) 0.0331(6) Uani 1 1 d . . . . .
H021 H -0.7353 -0.8775 -1.1543 0.040 Uiso 1 1 calc R . . . .
C022 C -0.2881(2) -0.66555(4) -0.13613(15) 0.0308(6) Uani 1 1 d . . . . .
C023 C -0.3058(2) -0.83235(4) -0.62687(15) 0.0327(7) Uani 1 1 d . . . . .
C024 C -0.5739(2) -0.96100(4) -0.76709(13) 0.0292(6) Uani 1 1 d . . . . .
H024 H -0.6327 -0.9532 -0.7620 0.035 Uiso 1 1 calc R . . . .
C025 C -0.6670(2) -0.54938(4) 0.20997(14) 0.0315(6) Uani 1 1 d . . . . .
C026 C -0.3646(2) -0.58771(5) -0.57206(14) 0.0341(7) Uani 1 1 d . . . . .
H026 H -0.3291 -0.5942 -0.6069 0.041 Uiso 1 1 calc R . . . .
C027 C -0.5373(2) -0.88085(4) -0.50155(14) 0.0282(6) Uani 1 1 d . . . . .
H027 H -0.6009 -0.8840 -0.5259 0.034 Uiso 1 1 calc R . . . .
C028 C -0.6878(2) -0.54306(4) -0.08357(15) 0.0272(6) Uani 1 1 d . . . . .
H028 H -0.7180 -0.5559 -0.0848 0.033 Uiso 1 1 calc R . . . .
C029 C -0.6658(2) -0.85479(5) -1.25385(14) 0.0344(7) Uani 1 1 d . . . . .
C02A C -0.3993(3) -0.82591(4) -0.60217(15) 0.0363(7) Uani 1 1 d . . . . .
H02A H -0.4339 -0.8343 -0.5721 0.044 Uiso 1 1 calc R . . . .
C02B C -0.4416(3) -0.80709(4) -0.62179(15) 0.0347(7) Uani 1 1 d . . . . .
H02B H -0.5049 -0.8033 -0.6055 0.042 Uiso 1 1 calc R . . . .
C02C C -0.5464(2) -0.52151(4) -0.10003(17) 0.0352(7) Uani 1 1 d . . . . .
H02C H -0.4789 -0.5195 -0.1124 0.042 Uiso 1 1 calc R . . . .
C02D C -0.4970(2) -0.55313(4) 0.05236(14) 0.0315(6) Uani 1 1 d . . . . .
H02D H -0.4410 -0.5462 0.0359 0.038 Uiso 1 1 calc R . . . .
C02E C -0.4800(2) -0.95625(4) -0.72828(13) 0.0241(6) Uani 1 1 d . . . . .
C02F C -0.4889(2) -0.89934(4) -1.20608(14) 0.0305(6) Uani 1 1 d . . . . .
H02F H -0.4291 -0.9054 -1.2209 0.037 Uiso 1 1 calc R . . . .
C02G C -0.3414(2) -0.60940(4) 0.03016(13) 0.0288(6) Uani 1 1 d . . . . .
H02G H -0.2872 -0.6003 0.0271 0.035 Uiso 1 1 calc R . . . .
C02H C -0.3620(2) -0.91027(5) -1.06650(15) 0.0373(7) Uani 1 1 d . . . . .
H02H H -0.3273 -0.9032 -1.1003 0.045 Uiso 1 1 calc R . . . .
C02I C -0.5928(3) -0.84004(4) -1.26739(16) 0.0383(7) Uani 1 1 d . . . . .
H02I H -0.5273 -0.8440 -1.2793 0.046 Uiso 1 1 calc R . . . .
C02J C -0.5398(2) -0.88449(4) -1.24839(14) 0.0333(6) Uani 1 1 d . . . . .
H02J H -0.5141 -0.8808 -1.2916 0.040 Uiso 1 1 calc R . . . .
C02K C -0.3566(2) -0.88782(4) -0.47373(14) 0.0315(6) Uani 1 1 d . . . . .
H02K H -0.2982 -0.8957 -0.4794 0.038 Uiso 1 1 calc R . . . .
C02L C -0.6980(2) -0.93689(4) -0.41678(15) 0.0351(7) Uani 1 1 d . . . . .
H02L H -0.7691 -0.9371 -0.4124 0.042 Uiso 1 1 calc R . . . .
C02M C -0.3131(2) -0.58314(5) -0.50600(15) 0.0345(7) Uani 1 1 d . . . . .
H02M H -0.2437 -0.5868 -0.4971 0.041 Uiso 1 1 calc R . . . .
C02N C -0.4493(3) -0.74687(5) -0.30162(18) 0.0417(8) Uani 1 1 d . . . . .
H02N H -0.4179 -0.7584 -0.3190 0.050 Uiso 1 1 calc R . . . .
C02O C -0.3820(2) -0.70296(5) -0.17692(18) 0.0387(7) Uani 1 1 d . . . . .
C02P C -0.7456(2) -0.52641(4) -0.06517(16) 0.0325(6) Uani 1 1 d . . . . .
H02P H -0.8138 -0.5283 -0.0540 0.039 Uiso 1 1 calc R . . . .
C02Q C -0.7618(2) -1.01257(4) -0.54027(14) 0.0286(6) Uani 1 1 d . . . . .
C02R C -0.4107(3) -0.63912(4) 0.08353(15) 0.0384(7) Uani 1 1 d . . . . .
H02R H -0.4023 -0.6499 0.1153 0.046 Uiso 1 1 calc R . . . .
C02S C -0.3306(3) -0.62524(4) 0.07834(15) 0.0352(7) Uani 1 1 d . . . . .
H02S H -0.2693 -0.6267 0.1076 0.042 Uiso 1 1 calc R . . . .
C02T C -0.2101(2) -0.91838(4) -0.85639(14) 0.0286(6) Uani 1 1 d . . . . .
H02T H -0.1619 -0.9196 -0.8905 0.034 Uiso 1 1 calc R . . . .
C02U C -0.5302(3) -0.86472(4) -0.45348(15) 0.0356(7) Uani 1 1 d . . . . .
H02U H -0.5889 -0.8571 -0.4464 0.043 Uiso 1 1 calc R . . . .
C02V C -0.4223(3) -0.69107(4) -0.12402(16) 0.0357(7) Uani 1 1 d . . . . .
H02V H -0.4807 -0.6954 -0.1023 0.043 Uiso 1 1 calc R . . . .
C02W C -0.4112(2) -0.53200(4) -0.25461(14) 0.0289(6) Uani 1 1 d . . . . .
H02W H -0.3441 -0.5337 -0.2335 0.035 Uiso 1 1 calc R . . . .
C02X C -0.6204(3) -0.57931(4) 0.03979(15) 0.0367(7) Uani 1 1 d . . . . .
H02X H -0.6499 -0.5904 0.0149 0.044 Uiso 1 1 calc R . . . .
C02Y C -0.6047(2) -0.50486(4) -0.08205(16) 0.0337(7) Uani 1 1 d . . . . .
H02Y H -0.5753 -0.4920 -0.0830 0.040 Uiso 1 1 calc R . . . .
C02Z C -0.5964(3) -0.65796(5) -0.78351(17) 0.0416(8) Uani 1 1 d . . . . .
H02Z H -0.5329 -0.6535 -0.7978 0.050 Uiso 1 1 calc R . . . .
C030 C -0.3109(2) -0.91478(5) -1.00079(15) 0.0350(7) Uani 1 1 d . . . . .
H030 H -0.2426 -0.9104 -0.9912 0.042 Uiso 1 1 calc R . . . .
C031 C -0.6615(2) -0.93083(5) -0.48127(15) 0.0347(7) Uani 1 1 d . . . . .
H031 H -0.7083 -0.9273 -0.5197 0.042 Uiso 1 1 calc R . . . .
C032 C -0.3756(3) -0.67269(4) -0.10355(15) 0.0344(7) Uani 1 1 d . . . . .
H032 H -0.4026 -0.6650 -0.0678 0.041 Uiso 1 1 calc R . . . .
C033 C -0.5353(2) -0.54732(4) 0.11609(14) 0.0331(6) Uani 1 1 d . . . . .
H033 H -0.5042 -0.5366 0.1418 0.040 Uiso 1 1 calc R . . . .
C034 C -0.4449(2) -0.77752(4) -0.70893(16) 0.0337(6) Uani 1 1 d . . . . .
C035 C -0.6391(3) -0.76204(5) -1.16934(17) 0.0434(8) Uani 1 1 d . . . . .
H035 H -0.5899 -0.7520 -1.1753 0.052 Uiso 1 1 calc R . . . .
C036 C -0.7670(3) -0.84839(5) -1.24870(16) 0.0412(7) Uani 1 1 d . . . . .
H036 H -0.8196 -0.8580 -1.2471 0.049 Uiso 1 1 calc R . . . .
C037 C -0.5449(2) -0.71427(5) -0.24290(17) 0.0398(7) Uani 1 1 d . . . . .
H037 H -0.5796 -0.7038 -0.2219 0.048 Uiso 1 1 calc R . . . .
C038 C -0.4359(3) -0.85999(5) -0.41597(15) 0.0407(8) Uani 1 1 d . . . . .
H038 H -0.4310 -0.8490 -0.3847 0.049 Uiso 1 1 calc R . . . .
C039 C -0.6092(3) -0.52664(5) -0.31915(15) 0.0385(7) Uani 1 1 d . . . . .
H039 H -0.6760 -0.5249 -0.3408 0.046 Uiso 1 1 calc R . . . .
C03A C -0.7915(3) -0.82784(5) -1.24589(16) 0.0404(7) Uani 1 1 d . . . . .
H03F H -0.8602 -0.8239 -1.2434 0.048 Uiso 1 1 calc R . . . .
C03B C -0.6624(3) -0.74560(5) -0.54894(17) 0.0416(8) Uani 1 1 d . . . . .
C03C C -0.7258(3) -0.79289(5) -1.21321(18) 0.0425(8) Uani 1 1 d . . . . .
C03D C -0.3975(2) -0.73593(4) -0.24620(18) 0.0396(7) Uani 1 1 d . . . . .
H03D H -0.3318 -0.7401 -0.2278 0.047 Uiso 1 1 calc R . . . .
C03E C -0.7665(3) -0.65084(5) -0.75330(17) 0.0403(7) Uani 1 1 d . . . . .
H03E H -0.8195 -0.6416 -0.7475 0.048 Uiso 1 1 calc R . . . .
C03F C -0.6163(3) -0.81955(5) -1.26336(18) 0.0428(8) Uani 1 1 d . . . . .
H03G H -0.5659 -0.8100 -1.2719 0.051 Uiso 1 1 calc R . . . .
C03G C -0.7139(3) -0.81312(5) -1.24677(17) 0.0412(8) Uani 1 1 d . . . . .
C03H C -0.5909(3) -0.74795(5) -0.40265(18) 0.0438(8) Uani 1 1 d . . . . .
C03I C -0.5461(3) -0.74116(5) -0.33160(17) 0.0398(7) Uani 1 1 d . . . . .
C03J C -0.5297(3) -0.51464(5) -0.33900(16) 0.0416(8) Uani 1 1 d . . . . .
H03J H -0.5425 -0.5049 -0.3746 0.050 Uiso 1 1 calc R . . . .
C03K C -0.8227(2) -0.49319(4) 0.02604(14) 0.0300(6) Uani 1 1 d . . . . .
H03A H -0.7714 -0.4965 0.0642 0.045 Uiso 1 1 calc GR . . . .
H03B H -0.8692 -0.5044 0.0173 0.045 Uiso 1 1 calc GR . . . .
H03C H -0.8613 -0.4815 0.0393 0.045 Uiso 1 1 calc GR . . . .
C03L C -0.4429(2) -0.71881(5) -0.21782(18) 0.0383(7) Uani 1 1 d . . . . .
C03M C -0.7095(3) -0.68557(5) -0.76083(17) 0.0429(8) Uani 1 1 d . . . . .
C03N C -0.7877(3) -0.67136(5) -0.75229(17) 0.0437(8) Uani 1 1 d . . . . .
H03N H -0.8547 -0.6757 -0.7459 0.052 Uiso 1 1 calc R . . . .
C03O C -0.5140(3) -0.74755(5) -0.95281(18) 0.0421(7) Uani 1 1 d . . . . .
H03O H -0.4429 -0.7460 -0.9421 0.051 Uiso 1 1 calc R . . . .
C03P C -0.6588(3) -0.57357(5) 0.10404(17) 0.0421(8) Uani 1 1 d . . . . .
H03P H -0.7127 -0.5810 0.1214 0.051 Uiso 1 1 calc R . . . .
C03Q C -0.4313(3) -0.51692(4) -0.30652(15) 0.0369(7) Uani 1 1 d . . . . .
H03Q H -0.3780 -0.5085 -0.3190 0.044 Uiso 1 1 calc R . . . .
C03R C -0.5794(3) -0.74794(5) -0.89630(17) 0.0409(7) Uani 1 1 d . . . . .
C03S C -0.5787(3) -0.97766(5) -0.81366(16) 0.0450(8) Uani 1 1 d . . . . .
H03S H -0.6412 -0.9809 -0.8393 0.054 Uiso 1 1 calc R . . . .
C03T C -0.5371(2) -0.75461(5) -0.82425(18) 0.0389(7) Uani 1 1 d . . . . .
C03U C -0.5953(2) -0.72517(5) -0.29855(17) 0.0418(7) Uani 1 1 d . . . . .
H03U H -0.6632 -0.7218 -0.3143 0.050 Uiso 1 1 calc R . . . .
C03V C -0.5518(3) -0.74941(5) -1.02339(17) 0.0396(7) Uani 1 1 d . . . . .
H03V H -0.5061 -0.7494 -1.0593 0.048 Uiso 1 1 calc R . . . .
C03W C -0.6583(3) -0.75134(5) -1.04144(17) 0.0420(8) Uani 1 1 d . . . . .
C03X C -0.7375(2) -0.96996(4) -0.31015(15) 0.0328(6) Uani 1 1 d . . . . .
H03H H -0.6935 -0.9797 -0.3307 0.049 Uiso 1 1 calc GR . . . .
H03I H -0.7946 -0.9667 -0.3443 0.049 Uiso 1 1 calc GR . . . .
H03K H -0.7636 -0.9755 -0.2677 0.049 Uiso 1 1 calc GR . . . .
C03Y C -0.2425(3) -0.67856(5) -0.1835(2) 0.0493(9) Uani 1 1 d . . . . .
H03Y H -0.1807 -0.6749 -0.2023 0.059 Uiso 1 1 calc R . . . .
C03Z C -0.3931(2) -0.96809(4) -0.73740(15) 0.0325(7) Uani 1 1 d . . . . .
H03Z H -0.3301 -0.9649 -0.7123 0.039 Uiso 1 1 calc R . . . .
C040 C -0.3497(3) -0.87174(5) -0.42556(16) 0.0407(8) Uani 1 1 d . . . . .
H040 H -0.2868 -0.8689 -0.3997 0.049 Uiso 1 1 calc R . . . .
C041 C -0.7359(2) -0.56532(4) 0.24191(15) 0.0354(7) Uani 1 1 d . . . . .
H04A H -0.6971 -0.5776 0.2505 0.053 Uiso 1 1 calc GR . . . .
H04B H -0.7952 -0.5680 0.2089 0.053 Uiso 1 1 calc GR . . . .
H04C H -0.7586 -0.5604 0.2864 0.053 Uiso 1 1 calc GR . . . .
C042 C -0.6547(3) -0.77714(5) -1.22099(18) 0.0433(8) Uani 1 1 d . . . . .
H042 H -0.6174 -0.7768 -1.2614 0.052 Uiso 1 1 calc R . . . .
C043 C -0.6173(3) -0.67842(5) -0.7834(2) 0.0531(9) Uani 1 1 d . . . . .
H043 H -0.5688 -0.6875 -0.7988 0.064 Uiso 1 1 calc R . . . .
C044 C -0.5273(3) -0.94146(6) -0.36694(17) 0.0486(9) Uani 1 1 d . . . . .
H044 H -0.4801 -0.9448 -0.3285 0.058 Uiso 1 1 calc R . . . .
C045 C -0.8331(2) -1.02040(4) -0.60415(16) 0.0364(7) Uani 1 1 d . . . . .
H04R H -0.7916 -1.0248 -0.6416 0.055 Uiso 1 1 calc GR . . . .
H04S H -0.8786 -1.0097 -0.6219 0.055 Uiso 1 1 calc GR . . . .
H04T H -0.8735 -1.0316 -0.5889 0.055 Uiso 1 1 calc GR . . . .
C046 C -0.3995(3) -0.98457(4) -0.78361(18) 0.0450(9) Uani 1 1 d . . . . .
H046 H -0.3411 -0.9925 -0.7888 0.054 Uiso 1 1 calc R . . . .
C047 C -0.2498(3) -0.81805(5) -0.6624(2) 0.0552(10) Uani 1 1 d . . . . .
H047 H -0.1832 -0.8212 -0.6743 0.066 Uiso 1 1 calc R . . . .
C048 C -0.6887(3) -1.02996(4) -0.51477(18) 0.0421(8) Uani 1 1 d . . . . .
H04V H -0.6439 -1.0255 -0.4743 0.063 Uiso 1 1 calc GR . . . .
H04X H -0.6476 -1.0339 -0.5530 0.063 Uiso 1 1 calc GR . . . .
H04 H -0.7290 -1.0413 -0.5011 0.063 Uiso 1 1 calc GR . . . .
C049 C -0.7930(3) -0.79058(6) -1.1589(2) 0.0505(9) Uani 1 1 d . . . . .
H049 H -0.8487 -0.7994 -1.1569 0.061 Uiso 1 1 calc R . . . .
C04A C -0.5898(3) -0.95625(5) -0.23211(14) 0.0395(8) Uani 1 1 d . . . . .
H0AA H -0.5503 -0.9444 -0.2183 0.059 Uiso 1 1 calc GR . . . .
H H -0.5448 -0.9663 -0.2502 0.059 Uiso 1 1 calc GR . . . .
HA H -0.6209 -0.9616 -0.1912 0.059 Uiso 1 1 calc GR . . . .
C04B C -0.7465(3) -0.93478(4) -0.26127(16) 0.0389(7) Uani 1 1 d . . . . .
H1AA H -0.8051 -0.9326 -0.2953 0.058 Uiso 1 1 calc GR . . . .
HB H -0.7091 -0.9223 -0.2533 0.058 Uiso 1 1 calc GR . . . .
HC H -0.7703 -0.9395 -0.2168 0.058 Uiso 1 1 calc GR . . . .
C04C C -0.2887(2) -0.69696(5) -0.2027(2) 0.0531(10) Uani 1 1 d . . . . .
H04D H -0.2564 -0.7055 -0.2337 0.064 Uiso 1 1 calc R . . . .
C04D C -0.7779(3) -0.77529(6) -1.1079(2) 0.0498(9) Uani 1 1 d . . . . .
H2AA H -0.8237 -0.7741 -1.0722 0.060 Uiso 1 1 calc R . . . .
C04E C -0.6950(3) -0.76163(5) -1.10939(18) 0.0435(8) Uani 1 1 d . . . . .
C04F C -0.5482(3) -0.78052(6) -0.7342(2) 0.0572(10) Uani 1 1 d . . . . .
H3AA H -0.5872 -0.7903 -0.7126 0.069 Uiso 1 1 calc R . . . .
C04G C -0.7231(3) -0.74766(6) -0.98735(19) 0.0553(10) Uani 1 1 d . . . . .
H4AA H -0.7940 -0.7462 -0.9991 0.066 Uiso 1 1 calc R . . . .
C04H C -0.7016(3) -0.46971(4) -0.0270(2) 0.0491(9) Uani 1 1 d . . . . .
H04E H -0.6694 -0.4660 -0.0696 0.074 Uiso 1 1 calc GR . . . .
H04F H -0.6489 -0.4726 0.0108 0.074 Uiso 1 1 calc GR . . . .
H04G H -0.7440 -0.4587 -0.0128 0.074 Uiso 1 1 calc GR . . . .
C04I C -0.4901(3) -0.93532(6) -0.43097(17) 0.0517(9) Uani 1 1 d . . . . .
H5AA H -0.4188 -0.9348 -0.4347 0.062 Uiso 1 1 calc R . . . .
C04J C -0.4923(3) -0.98923(5) -0.82188(18) 0.0515(10) Uani 1 1 d . . . . .
H6AA H -0.4962 -1.0002 -0.8532 0.062 Uiso 1 1 calc R . . . .
C04K C -0.7157(4) -0.70590(5) -0.72774(19) 0.0583(11) Uani 1 1 d . . . . .
C04L C -0.6848(3) -0.74609(6) -0.91602(19) 0.0534(9) Uani 1 1 d . . . . .
H7AA H -0.7305 -0.7438 -0.8809 0.064 Uiso 1 1 calc R . . . .
C04M C -0.2911(3) -0.79910(5) -0.6803(2) 0.0541(10) Uani 1 1 d . . . . .
H8AA H -0.2507 -0.7898 -0.7028 0.065 Uiso 1 1 calc R . . . .
C04N C -0.8275(3) -1.00664(4) -0.47893(15) 0.0377(7) Uani 1 1 d . . . . .
H9AA H -0.8726 -0.9956 -0.4940 0.057 Uiso 1 1 calc GR . . . .
HD H -0.7826 -1.0025 -0.4381 0.057 Uiso 1 1 calc GR . . . .
HE H -0.8683 -1.0181 -0.4663 0.057 Uiso 1 1 calc GR . . . .
C04O C -0.5269(3) -0.75201(6) -0.4565(2) 0.0623(11) Uani 1 1 d . . . . .
H04O H -0.4582 -0.7556 -0.4442 0.075 Uiso 1 1 calc R . . . .
C04P C -0.7332(3) -0.53089(5) 0.18858(18) 0.0497(9) Uani 1 1 d . . . . .
H04H H -0.7872 -0.5347 0.1529 0.074 Uiso 1 1 calc GR . . . .
H04I H -0.6904 -0.5207 0.1694 0.074 Uiso 1 1 calc GR . . . .
H04J H -0.7636 -0.5257 0.2300 0.074 Uiso 1 1 calc GR . . . .
C04Q C -0.8501(3) -0.48355(5) -0.10365(16) 0.0477(9) Uani 1 1 d . . . . .
H04K H -0.8934 -0.4952 -0.1141 0.072 Uiso 1 1 calc GR . . . .
H04L H -0.8156 -0.4800 -0.1454 0.072 Uiso 1 1 calc GR . . . .
H04M H -0.8921 -0.4724 -0.0902 0.072 Uiso 1 1 calc GR . . . .
C04R C -0.6900(3) -0.96113(5) -0.6150(2) 0.0595(11) Uani 1 1 d . . . . .
H0BA H -0.7256 -0.9507 -0.6398 0.071 Uiso 1 1 calc R . . . .
C04S C -0.5819(3) -0.54297(5) 0.26757(14) 0.0430(8) Uani 1 1 d . . . . .
H04N H -0.5425 -0.5320 0.2497 0.064 Uiso 1 1 calc GR . . . .
H04P H -0.5366 -0.5542 0.2791 0.064 Uiso 1 1 calc GR . . . .
H04Q H -0.6132 -0.5387 0.3099 0.064 Uiso 1 1 calc GR . . . .
C04T C -0.5933(3) -0.76938(6) -0.7901(2) 0.0594(11) Uani 1 1 d . . . . .
H1BA H -0.6626 -0.7717 -0.8056 0.071 Uiso 1 1 calc R . . . .
C04U C -0.5613(3) -0.75091(7) -0.5274(2) 0.0651(11) Uani 1 1 d . . . . .
H04U H -0.5156 -0.7538 -0.5620 0.078 Uiso 1 1 calc R . . . .
C04V C -0.6912(3) -0.73612(5) -0.62049(19) 0.0508(9) Uani 1 1 d . . . . .
C04W C -0.7293(3) -0.74546(8) -0.4962(2) 0.0787(15) Uani 1 1 d . . . . .
H04W H -0.8003 -0.7446 -0.5089 0.094 Uiso 1 1 calc R . . . .
C04X C -0.7436(3) -0.97780(6) -0.5960(2) 0.0683(13) Uani 1 1 d . . . . .
H2BA H -0.8151 -0.9780 -0.6070 0.082 Uiso 1 1 calc R . . . .
C04Y C -0.6946(3) -0.74657(8) -0.4239(2) 0.0780(15) Uani 1 1 d . . . . .
H04Y H -0.7427 -0.7464 -0.3895 0.094 Uiso 1 1 calc R . . . .
C04Z C -0.6201(6) -0.73293(8) -0.6675(3) 0.129(3) Uani 1 1 d . . . . .
H04Z H -0.5595 -0.7406 -0.6641 0.155 Uiso 1 1 calc R . . . .
C050 C -0.5417(3) -0.97502(6) -0.5646(4) 0.134(3) Uani 1 1 d . . . . .
H050 H -0.4708 -0.9745 -0.5512 0.161 Uiso 1 1 calc R . . . .
C051 C -0.5982(3) -0.99237(7) -0.5477(4) 0.142(3) Uani 1 1 d . . . . .
H051 H -0.5626 -1.0032 -0.5252 0.170 Uiso 1 1 calc R . . . .
C052 C -0.6348(6) -0.71848(9) -0.7210(3) 0.144(3) Uani 1 1 d . . . . .
H052 H -0.5852 -0.7175 -0.7542 0.173 Uiso 1 1 calc R . . . .
C053 C -0.7817(4) -0.72630(9) -0.6344(4) 0.131(3) Uani 1 1 d . . . . .
H053 H -0.8376 -0.7295 -0.6081 0.157 Uiso 1 1 calc R . . . .
C054 C -0.7940(4) -0.71128(9) -0.6875(4) 0.144(3) Uani 1 1 d . . . . .
H054 H -0.8578 -0.7048 -0.6955 0.173 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'
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
C028 C001 C004 121.7(2) . . ?
C028 C001 C02C 117.3(2) . . ?
C02C C001 C004 121.0(2) . . ?
C015 C002 C018 117.9(3) . . ?
C015 C002 C01G 122.0(3) . . ?
C018 C002 C01G 118.2(2) . . ?
C004 C003 C00F 119.6(2) . . ?
C004 C003 C00S 118.5(2) . . ?
C00F C003 C00S 121.9(2) . . ?
C003 C004 C001 121.3(2) . . ?
C003 C004 C006 120.0(2) . . ?
C006 C004 C001 118.6(2) . . ?
C00C C005 C00U 118.9(2) . . ?
C00C C005 C014 119.5(2) . . ?
C014 C005 C00U 121.6(2) . . ?
C004 C006 C00I 117.7(2) . . ?
C007 C006 C004 121.0(2) . . ?
C007 C006 C00I 120.9(2) . . ?
C006 C007 C00T 119.4(2) . . ?
C006 C007 C01U 119.3(2) . . ?
C01U C007 C00T 121.3(2) . . ?
C00B C008 C014 119.7(2) . . ?
C00B C008 C018 123.0(2) . . ?
C014 C008 C018 117.3(2) . . ?
C00Q C009 C00L 118.3(2) . . ?
C00Q C009 C00X 117.7(2) . . ?
C00X C009 C00L 121.9(2) . . ?
C00L C00A C01U 118.2(2) . . ?
C01R C00A C00L 118.2(2) . . ?
C01R C00A C01U 123.3(2) . . ?
C008 C00B C02E 121.8(2) . . ?
C00G C00B C008 119.9(2) . . ?
C00G C00B C02E 118.0(2) . . ?
C005 C00C C00G 120.8(2) . . ?
C005 C00C C00Y 120.6(2) . . ?
C00G C00C C00Y 118.2(2) . . ?
C017 C00D C00P 122.6(2) . . ?
C026 C00D C00P 118.4(2) . . ?
C026 C00D C017 117.6(3) . . ?
C02P C00E C01S 121.3(2) . . ?
C02Y C00E C01S 122.3(2) . . ?
C02Y C00E C02P 116.5(2) . . ?
C003 C00F C00Q 122.7(2) . . ?
C003 C00F C01U 119.9(2) . . ?
C01U C00F C00Q 117.3(2) . . ?
C00B C00G C00C 120.2(2) . . ?
C00B C00G C00K 121.3(2) . . ?
C00C C00G C00K 118.2(2) . . ?
C01C C00H C01Q 116.8(3) . . ?
C01C C00H C023 120.9(3) . . ?
C01Q C00H C023 121.6(2) . . ?
C02D C00I C006 119.0(2) . . ?
C02X C00I C006 123.6(2) . . ?
C02X C00I C02D 117.3(2) . . ?
C011 C00J C00O 120.7(2) . . ?
C011 C00J C01T 117.1(2) . . ?
C01T C00J C00O 121.3(2) . . ?
C04R C00K C00G 123.8(2) . . ?
C050 C00K C00G 120.8(3) . . ?
C050 C00K C04R 115.2(3) . . ?
C00A C00L C009 118.1(2) . . ?
C00A C00L C01D 118.2(2) . . ?
C01D C00L C009 121.5(2) . . ?
C02L C00M C01W 119.4(3) . . ?
C044 C00M C01W 123.7(3) . . ?
C044 C00M C02L 116.9(2) . . ?
C017 C00N C00O 120.8(2) . . ?
C00N C00O C00J 123.6(2) . . ?
C00N C00O C02M 116.7(2) . . ?
C02M C00O C00J 119.0(2) . . ?
C01P C00P C00D 116.7(2) . . ?
C01P C00P C01Y 117.9(2) . . ?
C01Y C00P C00D 124.5(2) . . ?
C009 C00Q C00F 118.1(2) . . ?
C011 C00Q C009 118.4(2) . . ?
C011 C00Q C00F 123.4(2) . . ?
C01L C00R C01F 123.6(2) . . ?
C030 C00R C01F 119.3(3) . . ?
C030 C00R C01L 116.3(2) . . ?
C01B C00S C003 119.6(2) . . ?
C01B C00S C02W 117.9(2) . . ?
C02W C00S C003 122.5(2) . . ?
C01X C00T C007 119.5(2) . . ?
C02G C00T C007 121.6(2) . . ?
C02G C00T C01X 118.8(2) . . ?
C027 C00U C005 120.1(2) . . ?
C02K C00U C005 121.2(2) . . ?
C02K C00U C027 118.6(2) . . ?
C01Q C00V C01G 120.7(3) . . ?
C01C C00W C014 123.8(2) . . ?
C01G C00W C014 117.8(2) . . ?
C01G C00W C01C 118.2(2) . . ?
C01T C00X C009 121.3(3) . . ?
C031 C00Y C00C 121.8(2) . . ?
C04I C00Y C00C 120.2(3) . . ?
C04I C00Y C031 117.6(2) . . ?
C020 C00Z C013 117.3(2) . . ?
C020 C00Z C02F 117.7(3) . . ?
C02F C00Z C013 123.9(3) . . ?
C01I C010 C034 120.8(3) . . ?
C00J C011 C00Q 122.3(2) . . ?
C01P C012 C01H 120.8(3) . . ?
C01A C013 C00Z 122.7(3) . . ?
C02H C013 C00Z 119.0(2) . . ?
C02H C013 C01A 116.8(3) . . ?
C005 C014 C008 119.7(2) . . ?
C005 C014 C00W 122.0(2) . . ?
C008 C014 C00W 118.0(2) . . ?
C02T C015 C002 121.2(3) . . ?
C01R C016 C01Z 117.8(2) . . ?
C01R C016 C022 119.6(3) . . ?
C01Z C016 C022 121.2(2) . . ?
C00N C017 C00D 121.4(3) . . ?
C002 C018 C008 118.5(2) . . ?
C002 C018 C01E 118.3(2) . . ?
C01E C018 C008 123.0(2) . . ?
C021 C019 C029 116.7(3) . . ?
C02J C019 C021 117.8(3) . . ?
C02J C019 C029 123.9(3) . . ?
C01L C01A C013 121.7(3) . . ?
C00S C01B C039 121.1(3) . . ?
C00H C01C C00W 122.2(3) . . ?
C01Z C01D C00L 120.6(3) . . ?
C01F C01E C018 121.7(2) . . ?
C01E C01F C00R 120.6(2) . . ?
C01E C01F C02T 117.6(2) . . ?
C02T C01F C00R 120.9(2) . . ?
C00V C01G C002 121.4(2) . . ?
C00W C01G C002 118.3(2) . . ?
C00W C01G C00V 118.1(2) . . ?
C012 C01H C01M 116.6(2) . . ?
C01N C01H C012 117.7(2) . . ?
C01N C01H C01M 124.1(2) . . ?
C010 C01I C03T 121.1(3) . . ?
C033 C01J C025 121.1(2) . . ?
C03P C01J C025 122.2(3) . . ?
C03P C01J C033 116.7(2) . . ?
C02B C01K C034 123.2(3) . . ?
C04M C01K C02B 116.5(3) . . ?
C04M C01K C034 118.7(3) . . ?
C01A C01L C00R 120.8(2) . . ?
C02Z C01M C01H 119.7(3) . . ?
C02Z C01M C03E 117.0(3) . . ?
C03E C01M C01H 121.2(2) . . ?
C01Y C01N C01H 121.4(2) . . ?
C04X C01O C02Q 122.8(3) . . ?
C051 C01O C02Q 123.0(3) . . ?
C051 C01O C04X 114.2(3) . . ?
C00P C01P C012 121.2(2) . . ?
C00V C01Q C00H 121.0(3) . . ?
C016 C01R C00A 121.5(3) . . ?
C03K C01S C00E 110.3(2) . . ?
C03K C01S C04H 107.6(2) . . ?
C03K C01S C04Q 110.1(2) . . ?
C04H C01S C00E 111.7(2) . . ?
C04Q C01S C00E 109.1(2) . . ?
C04Q C01S C04H 108.0(3) . . ?
C00X C01T C00J 120.4(2) . . ?
C007 C01U C00A 122.1(2) . . ?
C00F C01U C007 119.9(2) . . ?
C00F C01U C00A 117.7(2) . . ?
C02R C01V C01X 119.6(3) . . ?
C00M C01W C03X 108.2(2) . . ?
C04A C01W C00M 112.3(2) . . ?
C04A C01W C03X 107.9(2) . . ?
C04B C01W C00M 109.8(2) . . ?
C04B C01W C03X 109.4(2) . . ?
C04B C01W C04A 109.2(2) . . ?
C00T C01X C01V 120.6(3) . . ?
C01N C01Y C00P 120.4(3) . . ?
C01D C01Z C016 120.5(3) . . ?
C00Z C020 C021 121.5(2) . . ?
C019 C021 C020 120.6(3) . . ?
C032 C022 C016 123.0(2) . . ?
C03Y C022 C016 118.1(3) . . ?
C03Y C022 C032 117.6(3) . . ?
C02A C023 C00H 123.4(3) . . ?
C047 C023 C00H 118.8(3) . . ?
C047 C023 C02A 116.8(3) . . ?
C02E C024 C03S 119.4(3) . . ?
C041 C025 C01J 112.2(2) . . ?
C041 C025 C04S 108.8(2) . . ?
C04P C025 C01J 107.9(2) . . ?
C04P C025 C041 108.7(3) . . ?
C04P C025 C04S 108.5(3) . . ?
C04S C025 C01J 110.6(2) . . ?
C00D C026 C02M 120.7(2) . . ?
C02U C027 C00U 120.2(3) . . ?
C001 C028 C02P 121.0(2) . . ?
C02I C029 C019 118.9(3) . . ?
C036 C029 C019 122.0(3) . . ?
C036 C029 C02I 117.2(3) . . ?
C023 C02A C02B 121.1(3) . . ?
C02A C02B C01K 121.2(3) . . ?
C001 C02C C02Y 121.6(3) . . ?
C033 C02D C00I 121.1(3) . . ?
C024 C02E C00B 120.5(2) . . ?
C03Z C02E C00B 120.3(3) . . ?
C03Z C02E C024 119.1(3) . . ?
C02J C02F C00Z 120.4(3) . . ?
C02S C02G C00T 120.7(3) . . ?
C030 C02H C013 121.2(3) . . ?
C03F C02I C029 121.1(3) . . ?
C02F C02J C019 121.2(3) . . ?
C00U C02K C040 121.1(3) . . ?
C031 C02L C00M 121.5(3) . . ?
C026 C02M C00O 121.6(3) . . ?
C03I C02N C03D 121.8(3) . . ?
C02V C02O C03L 123.3(3) . . ?
C04C C02O C02V 118.0(3) . . ?
C04C C02O C03L 117.4(3) . . ?
C028 C02P C00E 121.8(3) . . ?
C045 C02Q C01O 110.7(2) . . ?
C048 C02Q C01O 110.7(2) . . ?
C048 C02Q C045 107.7(2) . . ?
C04N C02Q C01O 109.4(2) . . ?
C04N C02Q C045 109.5(2) . . ?
C04N C02Q C048 108.8(2) . . ?
C01V C02R C02S 119.8(3) . . ?
C02G C02S C02R 120.5(3) . . ?
C015 C02T C01F 120.4(2) . . ?
C027 C02U C038 120.4(3) . . ?
C032 C02V C02O 120.3(3) . . ?
C00S C02W C03Q 120.9(3) . . ?
C00I C02X C03P 121.7(3) . . ?
C00E C02Y C02C 121.8(3) . . ?
C043 C02Z C01M 121.5(3) . . ?
C02H C030 C00R 122.2(3) . . ?
C00Y C031 C02L 120.5(3) . . ?
C02V C032 C022 121.2(3) . . ?
C02D C033 C01J 121.6(3) . . ?
C010 C034 C01K 122.7(3) . . ?
C04F C034 C010 117.4(3) . . ?
C04F C034 C01K 118.6(3) . . ?
C04E C035 C042 121.4(3) . . ?
C029 C036 C03A 121.2(3) . . ?
C03U C037 C03L 121.0(3) . . ?
C040 C038 C02U 119.4(3) . . ?
C03J C039 C01B 120.0(3) . . ?
C036 C03A C03G 120.7(3) . . ?
C04U C03B C04V 121.8(3) . . ?
C04W C03B C04U 115.6(4) . . ?
C04W C03B C04V 121.2(4) . . ?
C042 C03C C03G 122.0(3) . . ?
C049 C03C C03G 119.8(3) . . ?
C049 C03C C042 116.4(3) . . ?
C02N C03D C03L 120.8(3) . . ?
C03N C03E C01M 120.9(3) . . ?
C02I C03F C03G 121.1(3) . . ?
C03A C03G C03C 121.3(3) . . ?
C03F C03G C03A 117.1(3) . . ?
C03F C03G C03C 119.7(3) . . ?
C04O C03H C03I 120.1(3) . . ?
C04Y C03H C03I 123.0(3) . . ?
C04Y C03H C04O 115.5(3) . . ?
C02N C03I C03H 124.0(3) . . ?
C02N C03I C03U 117.0(3) . . ?
C03U C03I C03H 117.9(3) . . ?
C039 C03J C03Q 120.3(3) . . ?
C037 C03L C02O 118.0(3) . . ?
C037 C03L C03D 117.4(3) . . ?
C03D C03L C02O 123.0(3) . . ?
C03N C03M C04K 119.7(3) . . ?
C043 C03M C03N 117.1(3) . . ?
C043 C03M C04K 121.0(3) . . ?
C03E C03N C03M 120.7(3) . . ?
C03V C03O C03R 122.1(3) . . ?
C01J C03P C02X 121.6(3) . . ?
C03J C03Q C02W 119.8(3) . . ?
C03O C03R C03T 119.4(3) . . ?
C04L C03R C03O 115.8(3) . . ?
C04L C03R C03T 123.4(3) . . ?
C04J C03S C024 120.7(3) . . ?
C01I C03T C03R 124.2(3) . . ?
C01I C03T C04T 117.5(3) . . ?
C04T C03T C03R 117.1(3) . . ?
C037 C03U C03I 121.4(3) . . ?
C03O C03V C03W 120.4(3) . . ?
C03V C03W C04E 119.3(3) . . ?
C04G C03W C03V 116.7(3) . . ?
C04G C03W C04E 122.4(3) . . ?
C04C C03Y C022 120.5(3) . . ?
C046 C03Z C02E 120.6(3) . . ?
C038 C040 C02K 120.2(3) . . ?
C035 C042 C03C 121.2(3) . . ?
C02Z C043 C03M 120.7(3) . . ?
C00M C044 C04I 122.0(3) . . ?
C04J C046 C03Z 120.2(3) . . ?
C04M C047 C023 121.4(3) . . ?
C04D C049 C03C 121.2(3) . . ?
C03Y C04C C02O 121.7(3) . . ?
C049 C04D C04E 121.1(3) . . ?
C035 C04E C03W 123.4(3) . . ?
C035 C04E C04D 117.0(3) . . ?
C04D C04E C03W 118.0(3) . . ?
C04T C04F C034 121.3(3) . . ?
C03W C04G C04L 121.7(3) . . ?
C00Y C04I C044 121.5(3) . . ?
C03S C04J C046 119.9(3) . . ?
C052 C04K C03M 122.4(5) . . ?
C052 C04K C054 113.5(4) . . ?
C054 C04K C03M 122.4(4) . . ?
C03R C04L C04G 121.0(3) . . ?
C01K C04M C047 121.7(3) . . ?
C04U C04O C03H 122.0(4) . . ?
C00K C04R C04X 121.9(3) . . ?
C04F C04T C03T 121.1(3) . . ?
C04O C04U C03B 121.5(3) . . ?
C04Z C04V C03B 121.2(4) . . ?
C04Z C04V C053 115.5(4) . . ?
C053 C04V C03B 121.6(4) . . ?
C03B C04W C04Y 121.9(4) . . ?
C01O C04X C04R 123.8(3) . . ?
C03H C04Y C04W 121.1(3) . . ?
C04V C04Z C052 121.4(5) . . ?
C00K C050 C051 121.8(4) . . ?
C01O C051 C050 123.1(3) . . ?
C04K C052 C04Z 124.0(5) . . ?
C04V C053 C054 121.6(5) . . ?
C04K C054 C053 122.1(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C004 1.497(3) . ?
C001 C028 1.377(4) . ?
C001 C02C 1.380(4) . ?
C002 C015 1.401(4) . ?
C002 C018 1.407(4) . ?
C002 C01G 1.460(4) . ?
C003 C004 1.406(3) . ?
C003 C00F 1.414(3) . ?
C003 C00S 1.492(3) . ?
C004 C006 1.412(3) . ?
C005 C00C 1.394(3) . ?
C005 C00U 1.493(4) . ?
C005 C014 1.420(3) . ?
C006 C007 1.392(3) . ?
C006 C00I 1.506(3) . ?
C007 C00T 1.504(3) . ?
C007 C01U 1.421(3) . ?
C008 C00B 1.412(4) . ?
C008 C014 1.421(4) . ?
C008 C018 1.477(3) . ?
C009 C00L 1.459(4) . ?
C009 C00Q 1.404(4) . ?
C009 C00X 1.408(4) . ?
C00A C00L 1.408(4) . ?
C00A C01R 1.407(4) . ?
C00A C01U 1.476(3) . ?
C00B C00G 1.398(3) . ?
C00B C02E 1.504(4) . ?
C00C C00G 1.406(4) . ?
C00C C00Y 1.510(3) . ?
C00D C00P 1.492(4) . ?
C00D C017 1.388(3) . ?
C00D C026 1.381(4) . ?
C00E C01S 1.540(3) . ?
C00E C02P 1.396(4) . ?
C00E C02Y 1.370(4) . ?
C00F C00Q 1.483(3) . ?
C00F C01U 1.420(3) . ?
C00G C00K 1.506(3) . ?
C00H C01C 1.394(4) . ?
C00H C01Q 1.409(4) . ?
C00H C023 1.485(4) . ?
C00I C02D 1.391(4) . ?
C00I C02X 1.360(4) . ?
C00J C00O 1.481(4) . ?
C00J C011 1.390(3) . ?
C00J C01T 1.405(4) . ?
C00K C04R 1.348(4) . ?
C00K C050 1.330(4) . ?
C00L C01D 1.408(4) . ?
C00M C01W 1.532(3) . ?
C00M C02L 1.392(4) . ?
C00M C044 1.357(4) . ?
C00N C00O 1.393(4) . ?
C00N C017 1.387(4) . ?
C00O C02M 1.397(4) . ?
C00P C01P 1.385(4) . ?
C00P C01Y 1.400(3) . ?
C00Q C011 1.397(3) . ?
C00R C01F 1.484(4) . ?
C00R C01L 1.401(4) . ?
C00R C030 1.393(4) . ?
C00S C01B 1.391(4) . ?
C00S C02W 1.394(4) . ?
C00T C01X 1.396(4) . ?
C00T C02G 1.393(4) . ?
C00U C027 1.399(4) . ?
C00U C02K 1.386(4) . ?
C00V C01G 1.409(4) . ?
C00V C01Q 1.373(4) . ?
C00W C014 1.473(3) . ?
C00W C01C 1.409(4) . ?
C00W C01G 1.406(4) . ?
C00X C01T 1.371(4) . ?
C00Y C031 1.384(4) . ?
C00Y C04I 1.367(4) . ?
C00Z C013 1.483(4) . ?
C00Z C020 1.381(4) . ?
C00Z C02F 1.404(4) . ?
C010 C01I 1.385(4) . ?
C010 C034 1.398(4) . ?
C012 C01H 1.393(4) . ?
C012 C01P 1.387(4) . ?
C013 C01A 1.396(4) . ?
C013 C02H 1.387(4) . ?
C015 C02T 1.378(4) . ?
C016 C01R 1.394(4) . ?
C016 C01Z 1.400(4) . ?
C016 C022 1.484(4) . ?
C018 C01E 1.413(4) . ?
C019 C021 1.393(4) . ?
C019 C029 1.490(4) . ?
C019 C02J 1.391(4) . ?
C01A C01L 1.390(4) . ?
C01B C039 1.393(4) . ?
C01D C01Z 1.377(4) . ?
C01E C01F 1.388(3) . ?
C01F C02T 1.400(4) . ?
C01H C01M 1.497(4) . ?
C01H C01N 1.388(4) . ?
C01I C03T 1.385(4) . ?
C01J C025 1.536(3) . ?
C01J C033 1.387(4) . ?
C01J C03P 1.378(4) . ?
C01K C02B 1.401(4) . ?
C01K C034 1.485(4) . ?
C01K C04M 1.382(5) . ?
C01M C02Z 1.383(4) . ?
C01M C03E 1.385(4) . ?
C01N C01Y 1.385(4) . ?
C01O C02Q 1.541(3) . ?
C01O C04X 1.347(4) . ?
C01O C051 1.315(5) . ?
C01S C03K 1.526(3) . ?
C01S C04H 1.530(4) . ?
C01S C04Q 1.530(4) . ?
C01V C01X 1.401(4) . ?
C01V C02R 1.387(5) . ?
C01W C03X 1.533(4) . ?
C01W C04A 1.531(4) . ?
C01W C04B 1.531(4) . ?
C020 C021 1.392(4) . ?
C022 C032 1.408(4) . ?
C022 C03Y 1.397(4) . ?
C023 C02A 1.393(4) . ?
C023 C047 1.390(4) . ?
C024 C02E 1.398(4) . ?
C024 C03S 1.400(4) . ?
C025 C041 1.529(4) . ?
C025 C04P 1.524(4) . ?
C025 C04S 1.536(4) . ?
C026 C02M 1.388(4) . ?
C027 C02U 1.391(4) . ?
C028 C02P 1.388(4) . ?
C029 C02I 1.392(4) . ?
C029 C036 1.385(5) . ?
C02A C02B 1.394(4) . ?
C02C C02Y 1.389(4) . ?
C02D C033 1.381(4) . ?
C02E C03Z 1.390(4) . ?
C02F C02J 1.391(4) . ?
C02G C02S 1.380(4) . ?
C02H C030 1.379(4) . ?
C02I C03F 1.388(4) . ?
C02K C040 1.389(4) . ?
C02L C031 1.389(4) . ?
C02N C03D 1.389(4) . ?
C02N C03I 1.381(5) . ?
C02O C02V 1.396(4) . ?
C02O C03L 1.483(4) . ?
C02O C04C 1.392(5) . ?
C02Q C045 1.537(4) . ?
C02Q C048 1.537(4) . ?
C02Q C04N 1.532(4) . ?
C02R C02S 1.391(5) . ?
C02U C038 1.392(5) . ?
C02V C032 1.394(4) . ?
C02W C03Q 1.399(4) . ?
C02X C03P 1.389(4) . ?
C02Z C043 1.377(5) . ?
C034 C04F 1.393(4) . ?
C035 C042 1.391(5) . ?
C035 C04E 1.382(5) . ?
C036 C03A 1.394(5) . ?
C037 C03L 1.396(4) . ?
C037 C03U 1.383(4) . ?
C038 C040 1.381(5) . ?
C039 C03J 1.372(5) . ?
C03A C03G 1.397(5) . ?
C03B C04U 1.380(5) . ?
C03B C04V 1.496(5) . ?
C03B C04W 1.363(5) . ?
C03C C03G 1.488(5) . ?
C03C C042 1.402(5) . ?
C03C C049 1.396(5) . ?
C03D C03L 1.397(4) . ?
C03E C03N 1.381(5) . ?
C03F C03G 1.389(5) . ?
C03H C03I 1.475(5) . ?
C03H C04O 1.380(5) . ?
C03H C04Y 1.370(6) . ?
C03I C03U 1.400(4) . ?
C03J C03Q 1.373(5) . ?
C03M C03N 1.397(5) . ?
C03M C043 1.379(5) . ?
C03M C04K 1.482(5) . ?
C03O C03R 1.405(5) . ?
C03O C03V 1.375(5) . ?
C03R C03T 1.479(4) . ?
C03R C04L 1.387(5) . ?
C03S C04J 1.372(5) . ?
C03T C04T 1.400(5) . ?
C03V C03W 1.397(5) . ?
C03W C04E 1.484(5) . ?
C03W C04G 1.385(5) . ?
C03Y C04C 1.387(4) . ?
C03Z C046 1.387(4) . ?
C044 C04I 1.386(4) . ?
C046 C04J 1.380(5) . ?
C047 C04M 1.390(5) . ?
C049 C04D 1.391(5) . ?
C04D C04E 1.402(5) . ?
C04F C04T 1.369(5) . ?
C04G C04L 1.388(5) . ?
C04K C052 1.332(7) . ?
C04K C054 1.355(7) . ?
C04O C04U 1.366(6) . ?
C04R C04X 1.362(4) . ?
C04V C04Z 1.338(6) . ?
C04V C053 1.344(7) . ?
C04W C04Y 1.391(6) . ?
C04Z C052 1.384(6) . ?
C050 C051 1.407(5) . ?
C053 C054 1.404(7) . ?
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 0.162 0.445 753 102 ' '
2 -0.024 0.194 0.947 240 18 ' '
3 -0.049 0.338 -0.055 752 102 ' '
4 0.009 0.306 0.447 240 18 ' '
5 0.000 0.662 0.445 753 102 ' '
6 0.008 0.694 0.947 240 18 ' '
7 -0.019 0.838 -0.055 752 102 ' '
8 -0.023 0.806 0.447 240 18 ' '
