#------------------------------------------------------------------------------
#$Date: 2017-12-31 01:42:03 +0200 (Sun, 31 Dec 2017) $
#$Revision: 204624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/69/4126938.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_4126938
loop_
_publ_author_name
'Guo, Minjie'
'Wang, Xuemei'
'Zhan, Caihong'
'Demay-Drouhard, Paul'
'Li, Wenjiao'
'Du, Ke'
'Olson, Mark A.'
'Zuilhof, Han'
'Sue, Andrew C.-H.'
_publ_section_title
;
 Rim-Differentiated C5-Symmetric Tiara-Pillar[5]arenes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10767
_journal_year                    2017
_chemical_formula_moiety         'C65 H59 O10, C5.68'
_chemical_formula_sum            'C70.676 H59 O10'
_chemical_formula_weight         1068.36
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2017-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
????
;
_cell_angle_alpha                78.720(8)
_cell_angle_beta                 83.606(9)
_cell_angle_gamma                78.588(7)
_cell_formula_units_Z            2
_cell_length_a                   12.0426(17)
_cell_length_b                   13.8291(17)
_cell_length_c                   19.662(2)
_cell_measurement_reflns_used    6561
_cell_measurement_temperature    133
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3138.7(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      133
_diffrn_measured_fraction_theta_full 0.9733
_diffrn_measured_fraction_theta_max 0.9733
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40274
_diffrn_reflns_theta_full        27.6302
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.1303
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1126.0
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.6175
_refine_diff_density_rms         0.1140
_refine_ls_d_res_high            0.7663
_refine_ls_d_res_low             6.6804
_refine_ls_goodness_of_fit_ref   1.1495
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    99
_refine_ls_number_parameters     712
_refine_ls_number_reflns         14215
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.1491
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2958
_refine_ls_wR_factor_ref         0.3221
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                8881
_reflns_number_total             14215
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja7b10767_si_002.cif
_cod_data_source_block           T-P[5]_2f
_cod_database_code               4126938
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C5-C6
 1.54 with sigma of 0.02
 C1-C6
 1.54 with sigma of 0.02
 C1-C4
 1.54 with sigma of 0.02
 C4-C3
 1.54 with sigma of 0.02
 C3-C2
 1.54 with sigma of 0.02
 C0aa-C5
 1.54 with sigma of 0.02
 C113-C151
 1.33 with sigma of 0.02
 C150-C149
 1.33 with sigma of 0.02
 C149-C141
 1.33 with sigma of 0.02
3. Others
 Fixed Sof: H2b(3.077)
4.a Secondary CH2 refined with riding coordinates:
 C46(H46a,H46b), C51(H51a,H51b), C57(H57a,H57b), C68(H68a,H68b), C77(H77a,
 H77b), C96(H96a,H96b), C99(H99a,H99b), C107(H10c,H10d), C112(H11a,H11b),
 C118(H11c,H11d), C124(H12a,H12b), C135(H13e,H13f), C141(H14a,H14b), C147(H14c,
 H14d)
4.b Aromatic/amide H refined with riding coordinates:
 C80(H80), C98(H98), C19(H19), C89(H89), C97(H97), C59(H59), C103(H103),
 C23(H23), C86(H86), C65(H65), C52(H52), C113(H113), C129(H129), C139(H139),
 C142(H142), C149(H149)
4.c X=CH2 refined with riding coordinates:
 C133(H13a,H13b), C101(H10a,H10b), C150(H15a,H15b), C134(H13c,H13d), C151(H15c,
 H15d)
4.d :
 C90(H90), C105(H105), C109(H109), C121(H121), C131(H131)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O2 O -0.31430(16) -0.58969(14) -1.00643(10) 0.0386(5) Uani 1.000000 1 . . .
O3 O 0.11003(17) -0.93416(13) -0.71571(10) 0.0374(5) Uani 1.000000 1 . . .
O8 O 0.05889(15) -0.62630(14) -0.90419(10) 0.0348(4) Uani 1.000000 1 . . .
O10 O -0.31454(15) -0.36208(15) -0.81800(11) 0.0398(5) Uani 1.000000 1 . . .
O11 O -0.48975(18) -0.88844(16) -0.88405(11) 0.0442(5) Uani 1.000000 1 . . .
O13 O -0.21742(17) -1.09647(16) -0.70775(11) 0.0428(5) Uani 1.000000 1 . . .
O14 O -0.2035(2) -0.86924(17) -0.50840(11) 0.0480(5) Uani 1.000000 1 . . .
O16 O -0.02783(19) -0.55896(14) -0.64405(11) 0.0440(5) Uani 1.000000 1 . . .
O20 O -0.63274(17) -0.55614(17) -0.78304(13) 0.0494(6) Uani 1.000000 1 . . .
O58 O -0.5817(2) -0.8652(2) -0.60621(12) 0.0597(7) Uani 1.000000 1 . . .
C17 C -0.2218(2) -0.45811(19) -0.90123(14) 0.0312(6) Uani 1.000000 1 . . .
C18 C -0.2197(2) -0.42751(18) -0.83853(15) 0.0311(6) Uani 1.000000 1 . . .
C19 C -0.1291(2) -0.52458(19) -0.92410(14) 0.0307(6) Uani 1.000000 1 . . .
C22 C -0.5503(2) -0.6400(2) -0.87540(16) 0.0352(6) Uani 1.000000 1 . . .
C23 C 0.0940(2) -0.75236(18) -0.74540(14) 0.0289(5) Uani 1.000000 1 . . .
C24 C 0.0057(2) -0.65431(19) -0.66012(14) 0.0338(6) Uani 1.000000 1 . . .
C29 C -0.0320(2) -0.52744(18) -0.82231(14) 0.0283(5) Uani 1.000000 1 . . .
C36 C 0.0574(2) -0.65828(19) -0.72668(13) 0.0282(5) Uani 1.000000 1 . . .
C38 C 0.0246(2) -0.8346(2) -0.63300(14) 0.0320(6) Uani 1.000000 1 . . .
C45 C -0.2105(2) -1.0404(2) -0.65791(14) 0.0363(6) Uani 1.000000 1 . . .
C46 C -0.3246(2) -0.3438(2) -0.74906(17) 0.0418(7) Uani 1.000000 1 . . .
C51 C -0.3261(2) -0.4256(2) -0.94289(15) 0.0345(6) Uani 1.000000 1 . . .
C52 C -0.2997(2) -0.6739(2) -1.03888(16) 0.0406(7) Uani 1.000000 1 . . .
C56 C -0.5084(2) -0.8860(2) -0.81367(15) 0.0359(6) Uani 1.000000 1 . . .
C57 C 0.1720(3) -0.9436(2) -0.78006(17) 0.0460(8) Uani 1.000000 1 . . .
C59 C -0.4614(2) -0.9616(2) -0.76237(16) 0.0385(7) Uani 1.000000 1 . . .
C60 C -0.1078(2) -0.9585(2) -0.59451(14) 0.0354(6) Uani 1.000000 1 . . .
C63 C -0.4061(2) -0.5000(2) -0.92005(15) 0.0339(6) Uani 1.000000 1 . . .
C64 C 0.0776(2) -0.83942(19) -0.69931(14) 0.0303(6) Uani 1.000000 1 . . .
C65 C -0.1104(2) -1.0164(2) -0.64407(14) 0.0355(6) Uani 1.000000 1 . . .
C67 C -0.5554(2) -0.5600(2) -0.84067(16) 0.0367(6) Uani 1.000000 1 . . .
C68 C -0.1182(3) -1.1165(2) -0.75305(16) 0.0438(7) Uani 1.000000 1 . . .
C69 C -0.4839(2) -0.9538(2) -0.69209(16) 0.0385(7) Uani 1.000000 1 . . .
C73 C -0.0354(2) -0.55984(18) -0.88434(14) 0.0294(5) Uani 1.000000 1 . . .
C74 C -0.3978(2) -0.5815(2) -0.95260(15) 0.0344(6) Uani 1.000000 1 . . .
C76 C 0.1487(3) -0.7546(2) -0.96271(15) 0.0386(6) Uani 1.000000 1 . . .
C77 C 0.0473(2) -0.6767(2) -0.95863(15) 0.0342(6) Uani 1.000000 1 . . .
C79 C 0.1801(3) -1.0454(2) -0.79122(17) 0.0439(7) Uani 1.000000 1 . . .
C80 C -0.4710(2) -0.6497(2) -0.93133(15) 0.0342(6) Uani 1.000000 1 . . .
C81 C -0.2093(3) -0.9263(2) -0.55720(15) 0.0392(7) Uani 1.000000 1 . . .
C82 C -0.1492(3) -1.1537(2) -0.81134(17) 0.0433(7) Uani 1.000000 1 . . .
C84 C -0.5590(3) -0.8696(2) -0.67551(17) 0.0437(7) Uani 1.000000 1 . . .
C85 C -0.5812(2) -0.8004(2) -0.79715(16) 0.0366(6) Uani 1.000000 1 . . .
C86 C -0.3095(3) -0.9523(2) -0.57022(16) 0.0421(7) Uani 1.000000 1 . . .
C89 C -0.1250(2) -0.46135(19) -0.79989(15) 0.0312(6) Uani 1.000000 1 . . .
C90 C -0.1716(3) -1.1833(3) -0.85921(19) 0.0519(8) Uani 1.000000 1 . . .
C96 C 0.0689(2) -0.56396(18) -0.77884(14) 0.0295(6) Uani 1.000000 1 . . .
C97 C -0.6055(2) -0.7946(2) -0.72736(18) 0.0434(7) Uani 1.000000 1 . . .
C98 C -0.4850(2) -0.4902(2) -0.86373(16) 0.0369(6) Uani 1.000000 1 . . .
C99 C -0.4081(3) -0.9684(2) -0.90429(16) 0.0472(8) Uani 1.000000 1 . . .
C100 C -0.3132(3) -1.0082(2) -0.62123(15) 0.0384(6) Uani 1.000000 1 . . .
C101 C -0.0777(4) -0.3674(3) -0.6175(2) 0.0659(11) Uani 1.000000 1 . . .
C103 C -0.0101(2) -0.7416(2) -0.61392(14) 0.0367(6) Uani 1.000000 1 . . .
C104 C -0.1960(3) -0.6739(2) -1.08563(17) 0.0434(7) Uani 1.000000 1 . . .
C105 C 0.2286(3) -0.8176(3) -0.96610(18) 0.0532(9) Uani 1.000000 1 . . .
C107 C -0.6282(2) -0.7153(2) -0.85247(18) 0.0413(7) Uani 1.000000 1 . . .
C109 C -0.1106(3) -0.6738(3) -1.1211(2) 0.0556(9) Uani 1.000000 1 . . .
C112 C -0.4241(2) -1.0326(2) -0.63649(16) 0.0416(7) Uani 1.000000 1 . . .
C113 C -0.7222(3) -0.4923(4) -0.6845(2) 0.0729(13) Uani 1.000000 1 D . .
C116 C -0.3875(3) -0.9439(3) -0.98019(19) 0.0534(8) Uani 1.000000 1 . . .
C118 C 0.0029(2) -0.9286(2) -0.58321(14) 0.0347(6) Uani 1.000000 1 . . .
C121 C 0.1840(3) -1.1267(3) -0.8026(2) 0.0586(10) Uani 1.000000 1 . . .
C124 C -0.2916(3) -0.8636(3) -0.4544(2) 0.0634(10) Uani 1.000000 1 . . .
C129 C -0.1077(4) -0.4417(3) -0.5726(2) 0.0627(10) Uani 1.000000 1 . . .
C131 C -0.3664(4) -0.9259(3) -1.0408(2) 0.0696(11) Uani 1.000000 1 . . .
C133 C -0.5062(3) -0.2318(3) -0.7837(3) 0.0684(11) Uani 1.000000 1 . . .
C134 C -0.1620(5) -0.7879(4) -0.3997(2) 0.0842(14) Uani 1.000000 1 . . .
C135 C -0.6427(3) -0.4738(3) -0.74849(18) 0.0518(8) Uani 1.000000 1 . . .
C139 C -0.4347(3) -0.2759(3) -0.7369(2) 0.0556(9) Uani 1.000000 1 . . .
C141 C -0.6614(5) -0.7800(3) -0.5877(2) 0.0930(17) Uani 1.000000 1 D . .
C142 C -0.2575(4) -0.8178(4) -0.4000(3) 0.0880(15) Uani 1.000000 1 . . .
C147 C -0.0791(3) -0.5500(2) -0.57782(18) 0.0530(9) Uani 1.000000 1 . . .
C149 C -0.6892(6) -0.7898(4) -0.5174(3) 0.115(2) Uani 1.000000 1 D . .
C150 C -0.6556(6) -0.7320(5) -0.4793(3) 0.123(2) Uani 1.000000 1 D . .
C151 C -0.7202(7) -0.4616(5) -0.6298(4) 0.149(3) Uani 1.000000 1 D . .
C1 C -0.1852(9) -0.8118(8) -0.8202(5) 0.174(4) Uiso 1.000000 1 D . .
C2 C -0.3476(9) -0.6492(8) -0.6858(6) 0.126(5) Uiso 0.71(2) 1 D . .
C3 C -0.2791(9) -0.7272(8) -0.7157(5) 0.110(5) Uiso 0.63(2) 1 D . .
C4 C -0.2534(10) -0.7326(9) -0.7872(6) 0.148(7) Uiso 0.74(3) 1 D . .
C5 C -0.059(2) -0.928(2) -0.9423(13) 0.24(2) Uiso 0.49(4) 1 D . .
C6 C -0.1359(16) -0.8646(15) -0.8878(9) 0.293(14) Uiso 0.93(4) 1 D . .
C0aa C 0.0 -1.0 -1.0 0.28(2) Uiso 0.86(6) 2 DS T P
H80 H -0.4666(2) -0.7025(2) -0.95502(15) 0.0411(7) Uiso 1.000000 1 R . .
H98 H -0.4908(2) -0.4361(2) -0.84110(16) 0.0443(8) Uiso 1.000000 1 R . .
H19 H -0.1296(2) -0.54569(19) -0.96615(14) 0.0368(7) Uiso 1.000000 1 R . .
H89 H -0.1240(2) -0.43922(19) -0.75827(15) 0.0374(7) Uiso 1.000000 1 R . .
H97 H -0.6544(2) -0.7387(2) -0.71503(18) 0.0521(9) Uiso 1.000000 1 R . .
H59 H -0.4143(2) -1.0184(2) -0.77473(16) 0.0462(8) Uiso 1.000000 1 R . .
H103 H -0.0445(2) -0.7373(2) -0.56960(14) 0.0440(7) Uiso 1.000000 1 R . .
H23 H 0.1299(2) -0.75696(18) -0.78934(14) 0.0346(6) Uiso 1.000000 1 R . .
H86 H -0.3762(3) -0.9318(2) -0.54403(16) 0.0506(8) Uiso 1.000000 1 R . .
H65 H -0.0431(2) -1.0396(2) -0.66865(14) 0.0427(7) Uiso 1.000000 1 R . .
H46a H -0.3217(2) -0.4066(2) -0.71647(17) 0.0501(8) Uiso 1.000000 1 R . .
H46b H -0.2621(2) -0.3130(2) -0.74191(17) 0.0501(8) Uiso 1.000000 1 R . .
H51a H -0.3647(2) -0.3595(2) -0.93568(15) 0.0414(7) Uiso 1.000000 1 R . .
H51b H -0.3033(2) -0.4222(2) -0.99207(15) 0.0414(7) Uiso 1.000000 1 R . .
H52 H -0.3472(2) -0.7210(2) -1.03194(16) 0.0487(8) Uiso 1.000000 1 R . .
H57a H 0.1339(3) -0.8967(2) -0.81733(17) 0.0551(9) Uiso 1.000000 1 R . .
H57b H 0.2474(3) -0.9290(2) -0.77958(17) 0.0551(9) Uiso 1.000000 1 R . .
H68a H -0.0874(3) -1.0557(2) -0.76976(16) 0.0525(9) Uiso 1.000000 1 R . .
H68b H -0.0608(3) -1.1661(2) -0.72838(16) 0.0525(9) Uiso 1.000000 1 R . .
H77a H -0.0204(2) -0.7066(2) -0.94891(15) 0.0411(7) Uiso 1.000000 1 R . .
H77b H 0.0411(2) -0.6299(2) -1.00236(15) 0.0411(7) Uiso 1.000000 1 R . .
H90 H -0.1895(3) -1.2068(3) -0.89714(19) 0.0622(10) Uiso 1.000000 1 R . .
H96a H 0.1372(2) -0.57700(18) -0.80927(14) 0.0354(7) Uiso 1.000000 1 R . .
H96b H 0.0771(2) -0.51171(18) -0.75425(14) 0.0354(7) Uiso 1.000000 1 R . .
H99a H -0.3383(3) -0.9753(2) -0.88203(16) 0.0566(9) Uiso 1.000000 1 R . .
H99b H -0.4365(3) -1.0309(2) -0.89111(16) 0.0566(9) Uiso 1.000000 1 R . .
H105 H 0.2922(3) -0.8677(3) -0.96880(18) 0.0638(10) Uiso 1.000000 1 R . .
H10c H -0.7010(2) -0.6815(2) -0.83480(18) 0.0496(8) Uiso 1.000000 1 R . .
H10d H -0.6409(2) -0.7421(2) -0.89241(18) 0.0496(8) Uiso 1.000000 1 R . .
H109 H -0.0432(3) -0.6736(3) -1.1492(2) 0.0668(10) Uiso 1.000000 1 R . .
H11a H -0.4738(2) -1.0382(2) -0.59411(16) 0.0499(8) Uiso 1.000000 1 R . .
H11b H -0.4091(2) -1.0970(2) -0.65158(16) 0.0499(8) Uiso 1.000000 1 R . .
H113 H -0.7774(3) -0.5300(4) -0.6863(2) 0.0874(15) Uiso 1.000000 1 R . .
H11c H 0.0654(2) -0.9831(2) -0.58936(14) 0.0417(7) Uiso 1.000000 1 R . .
H11d H 0.0002(2) -0.9174(2) -0.53582(14) 0.0417(7) Uiso 1.000000 1 R . .
H121 H 0.1871(3) -1.1908(3) -0.8116(2) 0.0704(11) Uiso 1.000000 1 R . .
H12a H -0.3608(3) -0.8235(3) -0.4729(2) 0.0760(12) Uiso 1.000000 1 R . .
H12b H -0.3062(3) -0.9302(3) -0.4346(2) 0.0760(12) Uiso 1.000000 1 R . .
H129 H -0.1516(4) -0.4256(3) -0.5330(2) 0.0752(12) Uiso 1.000000 1 R . .
H131 H -0.3497(4) -0.9117(3) -1.0886(2) 0.0836(13) Uiso 1.000000 1 R . .
H13e H -0.5690(3) -0.4685(3) -0.73565(18) 0.0621(10) Uiso 1.000000 1 R . .
H13f H -0.6729(3) -0.4119(3) -0.77858(18) 0.0621(10) Uiso 1.000000 1 R . .
H139 H -0.4544(3) -0.2638(3) -0.6918(2) 0.0667(11) Uiso 1.000000 1 R . .
H14a H -0.6289(5) -0.7200(3) -0.6036(2) 0.112(2) Uiso 1.000000 1 R . .
H14b H -0.7301(5) -0.7721(3) -0.6114(2) 0.112(2) Uiso 1.000000 1 R . .
H142 H -0.3098(4) -0.8095(4) -0.3621(3) 0.1056(18) Uiso 1.000000 1 R . .
H149 H -0.7322(6) -0.8377(4) -0.4957(3) 0.138(3) Uiso 1.000000 1 R . .
H13a H -0.4900(3) -0.2417(3) -0.8295(3) 0.0821(14) Uiso 1.000000 1 R . .
H13b H -0.5731(3) -0.1905(3) -0.7713(3) 0.0821(14) Uiso 1.000000 1 R . .
H10a H -0.0337(4) -0.3794(3) -0.6580(2) 0.0791(13) Uiso 1.000000 1 R . .
H10b H -0.1002(4) -0.3022(3) -0.6092(2) 0.0791(13) Uiso 1.000000 1 R . .
H15a H -0.6126(6) -0.6839(5) -0.5004(3) 0.147(3) Uiso 1.000000 1 R . .
H15b H -0.6754(6) -0.7400(5) -0.4317(3) 0.147(3) Uiso 1.000000 1 R . .
H13c H -0.1068(5) -0.7945(4) -0.4364(2) 0.1010(17) Uiso 1.000000 1 R . .
H13d H -0.1487(5) -0.7598(4) -0.3627(2) 0.1010(17) Uiso 1.000000 1 R . .
H15c H -0.6664(7) -0.4236(5) -0.6258(4) 0.179(4) Uiso 1.000000 1 R . .
H15d H -0.7726(7) -0.4765(5) -0.5926(4) 0.179(4) Uiso 1.000000 1 R . .
H14c H -0.1476(3) -0.5788(2) -0.56996(18) 0.0636(10) Uiso 1.000000 1 R . .
H14d H -0.0278(3) -0.5857(2) -0.54282(18) 0.0636(10) Uiso 1.000000 1 R . .
C1aa C -0.3653(12) -0.6416(11) -0.6157(8) 0.172(8) Uiso 0.74(3) 1 . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C74 O2 C52 118.0(2) .
C64 O3 C57 118.1(2) .
C77 O8 C73 116.8(2) .
C46 O10 C18 117.9(2) .
C99 O11 C56 117.2(2) .
C68 O13 C45 116.4(2) .
C124 O14 C81 118.1(3) .
C147 O16 C24 118.3(2) .
C135 O20 C67 117.5(3) .
C141 O58 C84 117.6(3) .
C19 C17 C18 119.0(2) .
C51 C17 C18 121.2(2) .
C51 C17 C19 119.7(2) .
C17 C18 O10 116.6(2) .
C89 C18 O10 123.2(2) .
C89 C18 C17 120.2(2) .
C73 C19 C17 120.5(3) .
H19 C19 C17 119.76(15) .
H19 C19 C73 119.76(16) .
C80 C22 C67 118.5(3) .
C107 C22 C67 121.3(3) .
C107 C22 C80 120.2(3) .
C64 C23 C36 121.0(2) .
H23 C23 C36 119.50(15) .
H23 C23 C64 119.50(15) .
C36 C24 O16 115.5(2) .
C103 C24 O16 123.6(2) .
C103 C24 C36 120.9(2) .
C89 C29 C73 118.4(2) .
C96 C29 C73 121.5(2) .
C96 C29 C89 120.1(2) .
C24 C36 C23 118.0(2) .
C96 C36 C23 120.4(2) .
C96 C36 C24 121.6(2) .
C103 C38 C64 118.5(2) .
C118 C38 C64 121.1(2) .
C118 C38 C103 120.4(2) .
C65 C45 O13 123.5(3) .
C100 C45 O13 115.5(3) .
C100 C45 C65 120.9(3) .
C139 C46 O10 109.1(3) .
H46a C46 O10 109.85(15) .
H46a C46 C139 109.9(2) .
H46b C46 O10 109.85(15) .
H46b C46 C139 109.85(18) .
H46b C46 H46a 108.3 .
C63 C51 C17 109.7(2) .
H51a C51 C17 109.72(15) .
H51a C51 C63 109.72(14) .
H51b C51 C17 109.72(15) .
H51b C51 C63 109.72(16) .
H51b C51 H51a 108.2 .
C104 C52 O2 107.6(2) .
H52 C52 O2 126.21(14) .
H52 C52 C104 126.21(16) .
C59 C56 O11 124.0(2) .
C85 C56 O11 114.7(3) .
C85 C56 C59 121.3(3) .
C79 C57 O3 108.4(2) .
H57a C57 O3 110.01(16) .
H57a C57 C79 110.0(2) .
H57b C57 O3 110.01(16) .
H57b C57 C79 110.01(18) .
H57b C57 H57a 108.4 .
C69 C59 C56 120.8(3) .
H59 C59 C56 119.59(17) .
H59 C59 C69 119.59(17) .
C81 C60 C65 118.2(3) .
C118 C60 C65 120.3(2) .
C118 C60 C81 121.5(3) .
C74 C63 C51 120.8(3) .
C98 C63 C51 120.4(3) .
C98 C63 C74 118.8(3) .
C23 C64 O3 123.3(2) .
C38 C64 O3 116.0(2) .
C38 C64 C23 120.7(2) .
C60 C65 C45 121.6(3) .
H65 C65 C45 119.20(17) .
H65 C65 C60 119.20(17) .
C22 C67 O20 116.3(3) .
C98 C67 O20 123.4(3) .
C98 C67 C22 120.3(3) .
C82 C68 O13 108.4(2) .
H68a C68 O13 110.02(16) .
H68a C68 C82 110.02(17) .
H68b C68 O13 110.02(16) .
H68b C68 C82 110.02(17) .
H68b C68 H68a 108.4 .
C84 C69 C59 117.8(3) .
C112 C69 C59 120.5(3) .
C112 C69 C84 121.6(3) .
C19 C73 O8 123.1(2) .
C29 C73 O8 116.3(2) .
C29 C73 C19 120.6(2) .
C63 C74 O2 116.1(2) .
C80 C74 O2 123.2(2) .
C80 C74 C63 120.6(3) .
C105 C76 C77 179.1(3) .
C76 C77 O8 107.3(2) .
H77a C77 O8 110.25(13) .
H77a C77 C76 110.25(16) .
H77b C77 O8 110.25(14) .
H77b C77 C76 110.25(16) .
H77b C77 H77a 108.5 .
C121 C79 C57 177.2(4) .
C74 C80 C22 120.8(3) .
H80 C80 C22 119.59(16) .
H80 C80 C74 119.59(17) .
C60 C81 O14 116.6(3) .
C86 C81 O14 123.3(3) .
C86 C81 C60 120.1(3) .
C90 C82 C68 178.4(3) .
C69 C84 O58 116.6(3) .
C97 C84 O58 122.8(3) .
C97 C84 C69 120.7(3) .
C97 C85 C56 117.5(3) .
C107 C85 C56 121.8(3) .
C107 C85 C97 120.7(3) .
C100 C86 C81 122.0(3) .
H86 C86 C81 119.02(17) .
H86 C86 C100 119.02(17) .
C29 C89 C18 121.3(3) .
H89 C89 C18 119.37(16) .
H89 C89 C29 119.37(16) .
H90 C90 C82 180.0 .
C36 C96 C29 112.4(2) .
H96a C96 C29 109.11(14) .
H96a C96 C36 109.11(13) .
H96b C96 C29 109.11(14) .
H96b C96 C36 109.11(14) .
H96b C96 H96a 107.8 .
C85 C97 C84 121.9(3) .
H97 C97 C84 119.07(18) .
H97 C97 C85 119.07(17) .
C67 C98 C63 120.9(3) .
H98 C98 C63 119.57(16) .
H98 C98 C67 119.57(17) .
C116 C99 O11 106.7(3) .
H99a C99 O11 110.39(17) .
H99a C99 C116 110.4(2) .
H99b C99 O11 110.39(17) .
H99b C99 C116 110.39(19) .
H99b C99 H99a 108.6 .
C86 C100 C45 117.2(3) .
C112 C100 C45 121.6(3) .
C112 C100 C86 121.2(3) .
H10a C101 C129 120.0 .
H10b C101 C129 120.0 .
H10b C101 H10a 120.0 .
C38 C103 C24 121.0(3) .
H103 C103 C24 119.51(16) .
H103 C103 C38 119.51(16) .
C109 C104 C52 177.5(4) .
H105 C105 C76 180.0 .
C85 C107 C22 112.7(2) .
H10c C107 C22 109.05(15) .
H10c C107 C85 109.05(15) .
H10d C107 C22 109.05(17) .
H10d C107 C85 109.05(16) .
H10d C107 H10c 107.8 .
H109 C109 C104 180.0 .
C100 C112 C69 112.4(2) .
H11a C112 C69 109.12(15) .
H11a C112 C100 109.12(16) .
H11b C112 C69 109.12(16) .
H11b C112 C100 109.12(16) .
H11b C112 H11a 107.9 .
C151 C113 C135 125.5(6) .
H113 C113 C135 117.2(2) .
H113 C113 C151 117.2(4) .
C131 C116 C99 177.3(4) .
C60 C118 C38 112.2(2) .
H11c C118 C38 109.17(14) .
H11c C118 C60 109.17(14) .
H11d C118 C38 109.17(15) .
H11d C118 C60 109.17(15) .
H11d C118 H11c 107.9 .
H121 C121 C79 180.0 .
C142 C124 O14 109.4(3) .
H12a C124 O14 109.8(2) .
H12a C124 C142 109.8(3) .
H12b C124 O14 109.8(2) .
H12b C124 C142 109.8(3) .
H12b C124 H12a 108.2 .
C147 C129 C101 126.9(3) .
H129 C129 C101 116.6(2) .
H129 C129 C147 116.6(2) .
H131 C131 C116 180.0 .
H13a C133 C139 120.0 .
H13b C133 C139 120.0 .
H13b C133 H13a 120.0 .
H13c C134 C142 120.0 .
H13d C134 C142 120.0 .
H13d C134 H13c 120.0 .
C113 C135 O20 107.1(3) .
H13e C135 O20 110.30(16) .
H13e C135 C113 110.3(2) .
H13f C135 O20 110.30(18) .
H13f C135 C113 110.3(2) .
H13f C135 H13e 108.5 .
C133 C139 C46 126.0(4) .
H139 C139 C46 117.0(2) .
H139 C139 C133 117.0(2) .
C149 C141 O58 112.6(4) .
H14a C141 O58 109.1(3) .
H14a C141 C149 109.1(4) .
H14b C141 O58 109.1(3) .
H14b C141 C149 109.1(4) .
H14b C141 H14a 107.8 .
C134 C142 C124 126.7(4) .
H142 C142 C124 116.7(2) .
H142 C142 C134 116.7(3) .
C129 C147 O16 108.7(3) .
H14c C147 O16 109.94(19) .
H14c C147 C129 109.9(2) .
H14d C147 O16 109.94(18) .
H14d C147 C129 109.9(2) .
H14d C147 H14c 108.3 .
C150 C149 C141 121.5(6) .
H149 C149 C141 119.3(4) .
H149 C149 C150 119.3(4) .
H15a C150 C149 120.0 .
H15b C150 C149 120.0 .
H15b C150 H15a 120.0 .
H15c C151 C113 120.0 .
H15d C151 C113 120.0 .
H15d C151 H15c 120.0 .
C6 C1 C4 153.0(12) .
C1aa C2 C3 127.8(11) .
C4 C3 C2 128.5(10) .
C3 C4 C1 130.3(11) .
C0aa C5 C6 170(2) 2_533
C5 C6 C1 164.8(18) .
C5 C0aa C5 180.0 2_533
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C52 1.406(3) .
O2 C74 1.382(3) .
O3 C57 1.411(3) .
O3 C64 1.381(3) .
O8 C73 1.384(3) .
O8 C77 1.420(3) .
O10 C18 1.385(3) .
O10 C46 1.414(4) .
O11 C56 1.383(4) .
O11 C99 1.415(3) .
O13 C45 1.381(3) .
O13 C68 1.423(3) .
O14 C81 1.372(4) .
O14 C124 1.417(4) .
O16 C24 1.388(3) .
O16 C147 1.395(4) .
O20 C67 1.387(4) .
O20 C135 1.415(4) .
O58 C84 1.370(4) .
O58 C141 1.444(5) .
C17 C18 1.384(4) .
C17 C19 1.392(4) .
C17 C51 1.521(3) .
C18 C89 1.393(4) .
C19 C73 1.398(3) .
C19 H19 0.9300 .
C22 C67 1.398(4) .
C22 C80 1.383(4) .
C22 C107 1.509(4) .
C23 C36 1.395(3) .
C23 C64 1.392(4) .
C23 H23 0.9300 .
C24 C36 1.391(4) .
C24 C103 1.394(4) .
C29 C73 1.386(4) .
C29 C89 1.388(3) .
C29 C96 1.511(3) .
C36 C96 1.513(4) .
C38 C64 1.394(4) .
C38 C103 1.382(4) .
C38 C118 1.514(4) .
C45 C65 1.381(4) .
C45 C100 1.399(4) .
C46 C139 1.491(4) .
C46 H46a 0.9700 .
C46 H46b 0.9700 .
C51 C63 1.517(4) .
C51 H51a 0.9700 .
C51 H51b 0.9700 .
C52 C104 1.466(4) .
C52 H52 0.9300 .
C56 C59 1.382(4) .
C56 C85 1.398(4) .
C57 C79 1.450(4) .
C57 H57a 0.9700 .
C57 H57b 0.9700 .
C59 C69 1.399(4) .
C59 H59 0.9300 .
C60 C65 1.383(4) .
C60 C81 1.394(4) .
C60 C118 1.522(4) .
C63 C74 1.384(4) .
C63 C98 1.386(4) .
C65 H65 0.9300 .
C67 C98 1.387(4) .
C68 C82 1.456(4) .
C68 H68a 0.9700 .
C68 H68b 0.9700 .
C69 C84 1.396(4) .
C69 C112 1.517(4) .
C74 C80 1.391(4) .
C76 C77 1.466(4) .
C76 C105 1.169(4) .
C77 H77a 0.9700 .
C77 H77b 0.9700 .
C79 C121 1.179(4) .
C80 H80 0.9300 .
C81 C86 1.389(4) .
C82 C90 1.174(4) .
C84 C97 1.383(5) .
C85 C97 1.385(4) .
C85 C107 1.504(4) .
C86 C100 1.390(4) .
C86 H86 0.9300 .
C89 H89 0.9300 .
C90 H90 0.9300 .
C96 H96a 0.9700 .
C96 H96b 0.9700 .
C97 H97 0.9300 .
C98 H98 0.9300 .
C99 C116 1.468(5) .
C99 H99a 0.9700 .
C99 H99b 0.9700 .
C100 C112 1.515(4) .
C101 C129 1.299(5) .
C101 H10a 0.9300 .
C101 H10b 0.9300 .
C103 H103 0.9300 .
C104 C109 1.176(4) .
C105 H105 0.9300 .
C107 H10c 0.9700 .
C107 H10d 0.9700 .
C109 H109 0.9300 .
C112 H11a 0.9700 .
C112 H11b 0.9700 .
C113 C135 1.505(6) .
C113 C151 1.235(7) .
C113 H113 0.9300 .
C116 C131 1.177(5) .
C118 H11c 0.9700 .
C118 H11d 0.9700 .
C121 H121 0.9300 .
C124 C142 1.475(6) .
C124 H12a 0.9700 .
C124 H12b 0.9700 .
C129 C147 1.490(5) .
C129 H129 0.9300 .
C131 H131 0.9300 .
C133 C139 1.308(5) .
C133 H13a 0.9300 .
C133 H13b 0.9300 .
C134 C142 1.298(7) .
C134 H13c 0.9300 .
C134 H13d 0.9300 .
C135 H13e 0.9700 .
C135 H13f 0.9700 .
C139 H139 0.9300 .
C141 C149 1.372(6) .
C141 H14a 0.9700 .
C141 H14b 0.9700 .
C142 H142 0.9300 .
C147 H14c 0.9700 .
C147 H14d 0.9700 .
C149 C150 1.339(8) .
C149 H149 0.9300 .
C150 H15a 0.9300 .
C150 H15b 0.9300 .
C151 H15c 0.9300 .
C151 H15d 0.9300 .
C1 C4 1.449(11) .
C1 C6 1.638(13) .
C2 C3 1.407(11) .
C2 C1aa 1.393(15) .
C3 C4 1.418(11) .
C5 C6 1.617(15) .
C5 C0aa 1.659(15) 2_533
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C113 C151 1 1.3300 0.0200 0.0952
C149 C141 1 1.3300 0.0200 -0.0421
C150 C149 1 1.3300 0.0200 -0.0089
C1 C4 1 1.5400 0.0200 0.0914
C1 C6 1 1.5400 0.0200 -0.0984
C3 C2 1 1.5400 0.0200 0.1331
C4 C3 1 1.5400 0.0200 0.1219
C5 C6 1 1.5400 0.0200 -0.0767
C0aa C5 1 1.5400 0.0200 -0.1188
