#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:08:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178422 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/43/4024376.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_4024376
loop_
_publ_author_name
'Paromita Debroy'
'Sergey V. Lindeman'
'Rajendra Rathore'
_publ_section_title
;
A Versatile Synthesis of Electroactive Stilbenoprismands for Effective
Binding of Metal Cations
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2080
_journal_page_last               2087
_journal_paper_doi               10.1021/jo802579f
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C42 H42'
_chemical_formula_weight         546.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.357(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.7319(9)
_cell_length_b                   14.0417(6)
_cell_length_c                   24.5674(11)
_cell_measurement_reflns_used    8356
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66
_cell_measurement_theta_min      2
_cell_volume                     6422.2(5)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)'
_computing_structure_solution    'XS/SHELXTL v6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            51953
_diffrn_reflns_theta_full        66.95
_diffrn_reflns_theta_max         66.95
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.9542
_exptl_absorpt_correction_T_min  0.8331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS. Program for empirical absorption correction of
 area-detector data. University of Goetingen. Germany. 
 Sheldrick, G. M. 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         11072
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1124P)²+4.9411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2054
_reflns_number_gt                8967
_reflns_number_total             11072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802579f_si_008.cif
_cod_data_source_block           raj7b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4024376
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1499(3) 0.9246(3) 0.09941(14) 0.0301(11) Uani 0.775(3) 1 d PD A 1
C2 C -0.1630(2) 0.8755(2) 0.14445(12) 0.0280(7) Uani 0.775(3) 1 d PD A 1
C11 C -0.0975(3) 1.0078(5) 0.0992(3) 0.0402(17) Uani 0.775(3) 1 d PD A 1
H11A H -0.1223 1.0625 0.0800 0.048 Uiso 0.775(3) 1 calc PR A 1
H11B H -0.0822 1.0275 0.1374 0.048 Uiso 0.775(3) 1 calc PR A 1
C12 C -0.03168(19) 0.9829(3) 0.07136(18) 0.0447(8) Uani 0.775(3) 1 d PD A 1
H12A H -0.0477 0.9555 0.0349 0.054 Uiso 0.775(3) 1 calc PR A 1
H12B H -0.0054 1.0425 0.0653 0.054 Uiso 0.775(3) 1 calc PR A 1
C13 C 0.0193(2) 0.9145(3) 0.10187(16) 0.0585(10) Uani 0.775(3) 1 d PD A 1
H13A H -0.0069 0.8561 0.1103 0.070 Uiso 0.775(3) 1 calc PR A 1
H13B H 0.0395 0.9436 0.1370 0.070 Uiso 0.775(3) 1 calc PR A 1
C14 C 0.0821(2) 0.8875(3) 0.0675(2) 0.0684(13) Uani 0.775(3) 1 d PD A 1
H14A H 0.0963 0.9453 0.0484 0.082 Uiso 0.775(3) 1 calc PR A 1
H14B H 0.1240 0.8675 0.0932 0.082 Uiso 0.775(3) 1 calc PR A 1
C15 C 0.0662(3) 0.8118(4) 0.0268(2) 0.0854(15) Uani 0.775(3) 1 d PD A 1
H15A H 0.1083 0.8010 0.0073 0.128 Uiso 0.775(3) 1 calc PR A 1
H15B H 0.0254 0.8309 0.0007 0.128 Uiso 0.775(3) 1 calc PR A 1
H15C H 0.0543 0.7530 0.0454 0.128 Uiso 0.775(3) 1 calc PR A 1
C21 C -0.12704(18) 0.8934(2) 0.20175(12) 0.0319(7) Uani 0.775(3) 1 d PD A 1
H21A H -0.0869 0.9387 0.1999 0.038 Uiso 0.775(3) 1 calc PR A 1
H21B H -0.1066 0.8328 0.2171 0.038 Uiso 0.775(3) 1 calc PR A 1
C22 C -0.17892(18) 0.9339(3) 0.24055(13) 0.0419(8) Uani 0.775(3) 1 d PD A 1
H22A H -0.2022 0.9916 0.2236 0.050 Uiso 0.775(3) 1 calc PR A 1
H22B H -0.2171 0.8864 0.2444 0.050 Uiso 0.775(3) 1 calc PR A 1
C23 C -0.14309(19) 0.9596(3) 0.29757(12) 0.0409(8) Uani 0.775(3) 1 d PD A 1
H23A H -0.1807 0.9678 0.3225 0.049 Uiso 0.775(3) 1 calc PR A 1
H23B H -0.1118 0.9062 0.3117 0.049 Uiso 0.775(3) 1 calc PR A 1
C24 C -0.0992(2) 1.0483(3) 0.29808(14) 0.0523(9) Uani 0.775(3) 1 d PD A 1
H24A H -0.1310 1.1013 0.2841 0.063 Uiso 0.775(3) 1 calc PR A 1
H24B H -0.0626 1.0400 0.2723 0.063 Uiso 0.775(3) 1 calc PR A 1
C25 C -0.0614(2) 1.0768(3) 0.35333(17) 0.0600(11) Uani 0.775(3) 1 d PD A 1
H25A H -0.0342 1.1356 0.3495 0.090 Uiso 0.775(3) 1 calc PR A 1
H25B H -0.0285 1.0260 0.3672 0.090 Uiso 0.775(3) 1 calc PR A 1
H25C H -0.0971 1.0874 0.3790 0.090 Uiso 0.775(3) 1 calc PR A 1
C31 C -0.1847(4) 0.8976(4) 0.04370(17) 0.0310(14) Uani 0.775(3) 1 d PD A 1
C32 C -0.1735(3) 0.8074(4) 0.02299(19) 0.0328(12) Uani 0.775(3) 1 d PD A 1
H32A H -0.1437 0.7634 0.0443 0.039 Uiso 0.775(3) 1 calc PR A 1
C33 C -0.2052(3) 0.7811(4) -0.02809(18) 0.0354(12) Uani 0.775(3) 1 d PD A 1
H33A H -0.1961 0.7193 -0.0415 0.042 Uiso 0.775(3) 1 calc PR A 1
C34 C -0.2499(3) 0.8423(5) -0.06049(16) 0.0347(14) Uani 0.775(3) 1 d PD A 1
C35 C -0.2586(3) 0.9341(3) -0.0414(2) 0.0374(11) Uani 0.775(3) 1 d PD A 1
H35A H -0.2860 0.9792 -0.0637 0.045 Uiso 0.775(3) 1 calc PR A 1
C36 C -0.2274(4) 0.9600(4) 0.01029(16) 0.0344(12) Uani 0.775(3) 1 d PD A 1
H36A H -0.2355 1.0223 0.0233 0.041 Uiso 0.775(3) 1 calc PR A 1
C41 C -0.2192(3) 0.8000(2) 0.14149(13) 0.0271(8) Uani 0.775(3) 1 d PD A 1
C42 C -0.2020(3) 0.7039(2) 0.14569(15) 0.0282(8) Uani 0.775(3) 1 d PD A 1
H42A H -0.1529 0.6855 0.1515 0.034 Uiso 0.775(3) 1 calc PR A 1
C43 C -0.2543(3) 0.6345(2) 0.14161(15) 0.0268(8) Uani 0.775(3) 1 d PD A 1
H43A H -0.2408 0.5693 0.1435 0.032 Uiso 0.775(3) 1 calc PR A 1
C44 C -0.3270(3) 0.6587(2) 0.13470(13) 0.0221(8) Uani 0.775(3) 1 d PD A 1
C45 C -0.3450(2) 0.7550(2) 0.13325(14) 0.0242(7) Uani 0.775(3) 1 d PD A 1
H45A H -0.3941 0.7734 0.1303 0.029 Uiso 0.775(3) 1 calc PR A 1
C46 C -0.2922(3) 0.8242(2) 0.13611(12) 0.0244(7) Uani 0.775(3) 1 d PD A 1
H46A H -0.3057 0.8894 0.1344 0.029 Uiso 0.775(3) 1 calc PR A 1
C51 C -0.2842(3) 0.8076(5) -0.11486(14) 0.0356(11) Uani 0.775(3) 1 d PD A 1
C52 C -0.3216(3) 0.7236(4) -0.11980(18) 0.0368(13) Uani 0.775(3) 1 d PD A 1
C53 C -0.3459(2) 0.6817(4) -0.17083(13) 0.0381(10) Uani 0.775(3) 1 d PD A 1
H53A H -0.3709 0.6228 -0.1731 0.046 Uiso 0.775(3) 1 calc PR A 1
C54 C -0.3313(3) 0.7313(6) -0.21814(16) 0.0483(14) Uani 0.775(3) 1 d PD A 1
H54A H -0.3458 0.7052 -0.2533 0.058 Uiso 0.775(3) 1 calc PR A 1
C55 C -0.2962(2) 0.8178(6) -0.21363(14) 0.0536(14) Uani 0.775(3) 1 d PD A 1
H55A H -0.2878 0.8514 -0.2459 0.064 Uiso 0.775(3) 1 calc PR A 1
C56 C -0.2727(2) 0.8566(5) -0.16267(15) 0.0460(11) Uani 0.775(3) 1 d PD A 1
H56A H -0.2489 0.9164 -0.1603 0.055 Uiso 0.775(3) 1 calc PR A 1
C61 C -0.3827(3) 0.5829(3) 0.12850(15) 0.0244(9) Uani 0.775(3) 1 d PD A 1
C62 C -0.4075(3) 0.5453(3) 0.07647(15) 0.0234(9) Uani 0.775(3) 1 d PD A 1
C63 C -0.4553(4) 0.4692(3) 0.0729(2) 0.0289(11) Uani 0.775(3) 1 d PD A 1
H63A H -0.4709 0.4426 0.0381 0.035 Uiso 0.775(3) 1 calc PR A 1
C64 C -0.4807(3) 0.4314(3) 0.1194(2) 0.0311(12) Uani 0.775(3) 1 d PD A 1
H64A H -0.5128 0.3789 0.1160 0.037 Uiso 0.775(3) 1 calc PR A 1
C65 C -0.4595(3) 0.4699(3) 0.17082(17) 0.0290(10) Uani 0.775(3) 1 d PD A 1
H65A H -0.4783 0.4460 0.2025 0.035 Uiso 0.775(3) 1 calc PR A 1
C66 C -0.4096(3) 0.5447(3) 0.17488(16) 0.0273(10) Uani 0.775(3) 1 d PD A 1
H66A H -0.3936 0.5702 0.2099 0.033 Uiso 0.775(3) 1 calc PR A 1
C71 C -0.3443(3) 0.6735(4) -0.06990(16) 0.0290(10) Uani 0.775(3) 1 d PD A 1
C72 C -0.3300(3) 0.5782(3) -0.05857(17) 0.0315(9) Uani 0.775(3) 1 d PD A 1
H72A H -0.3059 0.5413 -0.0833 0.038 Uiso 0.775(3) 1 calc PR A 1
C73 C -0.3504(3) 0.5356(3) -0.01137(16) 0.0286(8) Uani 0.775(3) 1 d PD A 1
H73A H -0.3402 0.4702 -0.0043 0.034 Uiso 0.775(3) 1 calc PR A 1
C74 C -0.3853(3) 0.5882(3) 0.02510(17) 0.0267(10) Uani 0.775(3) 1 d PD A 1
C75 C -0.4020(4) 0.6832(3) 0.0127(2) 0.0263(12) Uani 0.775(3) 1 d PD A 1
H75A H -0.4278 0.7195 0.0367 0.032 Uiso 0.775(3) 1 calc PR A 1
C76 C -0.3815(5) 0.7252(4) -0.0341(2) 0.0302(14) Uani 0.775(3) 1 d PD A 1
H76A H -0.3931 0.7901 -0.0418 0.036 Uiso 0.775(3) 1 calc PR A 1
C101 C -0.1681(11) 0.9227(17) 0.1017(6) 0.058(10) Uiso 0.225(3) 1 d PD A 2
C201 C -0.1892(9) 0.8821(11) 0.1468(6) 0.051(6) Uiso 0.225(3) 1 d PD A 2
C111 C -0.1089(10) 0.9960(16) 0.1016(13) 0.041(7) Uiso 0.225(3) 1 d PD A 2
H11C H -0.1092 1.0349 0.1351 0.049 Uiso 0.225(3) 1 calc PR A 2
H11D H -0.1217 1.0389 0.0700 0.049 Uiso 0.225(3) 1 calc PR A 2
C121 C -0.0310(9) 0.9620(13) 0.0987(9) 0.072(5) Uiso 0.225(3) 1 d PD A 2
H12C H -0.0106 0.9354 0.1344 0.087 Uiso 0.225(3) 1 calc PR A 2
H12D H -0.0296 0.9121 0.0703 0.087 Uiso 0.225(3) 1 calc PR A 2
C131 C 0.0111(9) 1.0480(14) 0.0844(9) 0.099(6) Uiso 0.225(3) 1 d PD A 2
H13C H 0.0178 1.0922 0.1160 0.119 Uiso 0.225(3) 1 calc PR A 2
H13D H -0.0150 1.0821 0.0530 0.119 Uiso 0.225(3) 1 calc PR A 2
C141 C 0.0863(11) 1.012(2) 0.0692(10) 0.138(10) Uiso 0.225(3) 1 d PD A 2
H14C H 0.0790 0.9666 0.0385 0.165 Uiso 0.225(3) 1 calc PR A 2
H14D H 0.1140 1.0672 0.0572 0.165 Uiso 0.225(3) 1 calc PR A 2
C151 C 0.1272(13) 0.9665(18) 0.1169(10) 0.119(8) Uiso 0.225(3) 1 d PD A 2
H15D H 0.1721 0.9407 0.1061 0.178 Uiso 0.225(3) 1 calc PR A 2
H15E H 0.0985 0.9146 0.1301 0.178 Uiso 0.225(3) 1 calc PR A 2
H15F H 0.1379 1.0135 0.1461 0.178 Uiso 0.225(3) 1 calc PR A 2
C211 C -0.1655(13) 0.9176(14) 0.2046(7) 0.094(7) Uiso 0.225(3) 1 d PD A 2
H21C H -0.1319 0.9715 0.2025 0.112 Uiso 0.225(3) 1 calc PR A 2
H21D H -0.2080 0.9416 0.2209 0.112 Uiso 0.225(3) 1 calc PR A 2
C221 C -0.1293(12) 0.8419(15) 0.2414(7) 0.104(7) Uiso 0.225(3) 1 d PD A 2
H22C H -0.0812 0.8282 0.2302 0.125 Uiso 0.225(3) 1 calc PR A 2
H22D H -0.1579 0.7825 0.2375 0.125 Uiso 0.225(3) 1 calc PR A 2
C231 C -0.1215(17) 0.8744(19) 0.3024(8) 0.141(10) Uiso 0.225(3) 1 d PD A 2
H23C H -0.0946 0.9351 0.3066 0.169 Uiso 0.225(3) 1 calc PR A 2
H23D H -0.1695 0.8842 0.3148 0.169 Uiso 0.225(3) 1 calc PR A 2
C241 C -0.0815(15) 0.7970(18) 0.3359(9) 0.130(9) Uiso 0.225(3) 1 d PD A 2
H24C H -0.0353 0.7847 0.3211 0.156 Uiso 0.225(3) 1 calc PR A 2
H24D H -0.1101 0.7376 0.3324 0.156 Uiso 0.225(3) 1 calc PR A 2
C251 C -0.0668(17) 0.824(2) 0.3964(9) 0.145(10) Uiso 0.225(3) 1 d PD A 2
H25D H -0.0405 0.7717 0.4164 0.217 Uiso 0.225(3) 1 calc PR A 2
H25E H -0.1124 0.8341 0.4115 0.217 Uiso 0.225(3) 1 calc PR A 2
H25F H -0.0379 0.8819 0.4001 0.217 Uiso 0.225(3) 1 calc PR A 2
C311 C -0.1980(12) 0.8882(15) 0.0459(7) 0.046(9) Uiso 0.225(3) 1 d PD A 2
C321 C -0.1869(11) 0.7967(15) 0.0273(8) 0.052(10) Uiso 0.225(3) 1 d PD A 2
H321 H -0.1580 0.7549 0.0508 0.063 Uiso 0.225(3) 1 calc PR A 2
C331 C -0.2154(11) 0.7628(14) -0.0231(8) 0.045(8) Uiso 0.225(3) 1 d PD A 2
H331 H -0.2065 0.6990 -0.0334 0.054 Uiso 0.225(3) 1 calc PR A 2
C341 C -0.2573(14) 0.8223(13) -0.0587(7) 0.045(8) Uiso 0.225(3) 1 d PD A 2
C351 C -0.2718(12) 0.9124(12) -0.0402(8) 0.0374(11) Uani 0.225(3) 1 d PD A 2
H351 H -0.3033 0.9527 -0.0627 0.045 Uiso 0.225(3) 1 calc PR A 2
C361 C -0.2419(14) 0.9457(16) 0.0102(9) 0.066(12) Uiso 0.225(3) 1 d PD A 2
H361 H -0.2514 1.0092 0.0207 0.079 Uiso 0.225(3) 1 calc PR A 2
C411 C -0.2450(10) 0.8065(10) 0.1423(7) 0.038(5) Uiso 0.225(3) 1 d PD A 2
C421 C -0.2264(10) 0.7100(12) 0.1431(11) 0.074(9) Uiso 0.225(3) 1 d PD A 2
H421 H -0.1772 0.6920 0.1470 0.088 Uiso 0.225(3) 1 calc PR A 2
C431 C -0.2790(10) 0.6407(13) 0.1382(9) 0.049(7) Uiso 0.225(3) 1 d PD A 2
H431 H -0.2646 0.5764 0.1341 0.059 Uiso 0.225(3) 1 calc PR A 2
C441 C -0.3497(9) 0.6588(10) 0.1388(8) 0.038(6) Uiso 0.225(3) 1 d PD A 2
C451 C -0.3677(9) 0.7546(10) 0.1405(8) 0.045(6) Uiso 0.225(3) 1 d PD A 2
H451 H -0.4168 0.7716 0.1404 0.054 Uiso 0.225(3) 1 calc PR A 2
C461 C -0.3177(9) 0.8248(12) 0.1424(8) 0.052(6) Uiso 0.225(3) 1 d PD A 2
H461 H -0.3332 0.8891 0.1437 0.063 Uiso 0.225(3) 1 calc PR A 2
C511 C -0.2867(14) 0.7805(14) -0.1127(7) 0.050(8) Uiso 0.225(3) 1 d PD A 2
C521 C -0.3309(11) 0.7031(12) -0.1134(7) 0.028(5) Uiso 0.225(3) 1 d PD A 2
C531 C -0.3537(19) 0.659(2) -0.1642(9) 0.105(13) Uiso 0.225(3) 1 d PD A 2
H531 H -0.3801 0.6009 -0.1656 0.126 Uiso 0.225(3) 1 calc PR A 2
C541 C -0.3363(18) 0.7022(18) -0.2121(10) 0.080(11) Uiso 0.225(3) 1 d PD A 2
H541 H -0.3542 0.6750 -0.2463 0.096 Uiso 0.225(3) 1 calc PR A 2
C551 C -0.2943(14) 0.7825(15) -0.2120(8) 0.064(8) Uiso 0.225(3) 1 d PD A 2
H551 H -0.2826 0.8098 -0.2452 0.077 Uiso 0.225(3) 1 calc PR A 2
C561 C -0.2692(13) 0.8233(13) -0.1608(7) 0.058(8) Uiso 0.225(3) 1 d PD A 2
H561 H -0.2406 0.8793 -0.1592 0.070 Uiso 0.225(3) 1 calc PR A 2
C611 C -0.4022(9) 0.5811(12) 0.1344(7) 0.036(6) Uiso 0.225(3) 1 d PD A 2
C621 C -0.4259(10) 0.5397(14) 0.0824(7) 0.042(7) Uiso 0.225(3) 1 d PD A 2
C631 C -0.4691(13) 0.4610(17) 0.0811(10) 0.039(7) Uiso 0.225(3) 1 d PD A 2
H631 H -0.4814 0.4304 0.0469 0.047 Uiso 0.225(3) 1 calc PR A 2
C641 C -0.4958(13) 0.4238(18) 0.1263(10) 0.047(8) Uiso 0.225(3) 1 d PD A 2
H641 H -0.5302 0.3738 0.1227 0.056 Uiso 0.225(3) 1 calc PR A 2
C651 C -0.4718(18) 0.461(2) 0.1774(10) 0.090(13) Uiso 0.225(3) 1 d PD A 2
H651 H -0.4851 0.4323 0.2099 0.108 Uiso 0.225(3) 1 calc PR A 2
C661 C -0.4276(12) 0.5402(18) 0.1797(8) 0.052(9) Uiso 0.225(3) 1 d PD A 2
H661 H -0.4139 0.5682 0.2144 0.062 Uiso 0.225(3) 1 calc PR A 2
C711 C -0.3561(12) 0.6578(13) -0.0635(9) 0.050(9) Uiso 0.225(3) 1 d PD A 2
C721 C -0.3450(9) 0.5625(12) -0.0490(9) 0.044(6) Uiso 0.225(3) 1 d PD A 2
H721 H -0.3209 0.5224 -0.0722 0.052 Uiso 0.225(3) 1 calc PR A 2
C731 C -0.3675(11) 0.5252(15) -0.0027(9) 0.062(9) Uiso 0.225(3) 1 d PD A 2
H731 H -0.3603 0.4594 0.0051 0.075 Uiso 0.225(3) 1 calc PR A 2
C741 C -0.4004(11) 0.5806(13) 0.0329(8) 0.039(7) Uiso 0.225(3) 1 d PD A 2
C751 C -0.4143(16) 0.6764(15) 0.0185(11) 0.044(9) Uiso 0.225(3) 1 d PD A 2
H751 H -0.4397 0.7154 0.0415 0.053 Uiso 0.225(3) 1 calc PR A 2
C761 C -0.3918(17) 0.7143(15) -0.0282(12) 0.037(8) Uiso 0.225(3) 1 d PD A 2
H761 H -0.4005 0.7796 -0.0366 0.044 Uiso 0.225(3) 1 calc PR A 2
C1A C 0.1798(3) 0.8586(3) 0.34601(16) 0.0267(10) Uani 0.775(3) 1 d PD A 1
C2A C 0.1633(2) 0.8934(2) 0.29559(13) 0.0258(7) Uani 0.775(3) 1 d PD A 1
C11A C 0.1401(2) 0.8837(4) 0.39465(17) 0.0344(10) Uani 0.775(3) 1 d PD A 1
H11E H 0.1102 0.8288 0.4034 0.041 Uiso 0.775(3) 1 calc PR A 1
H11F H 0.1077 0.9382 0.3849 0.041 Uiso 0.775(3) 1 calc PR A 1
C12A C 0.1917(4) 0.9094(4) 0.4451(3) 0.0411(12) Uani 0.775(3) 1 d PD A 1
H12E H 0.2263 0.9575 0.4346 0.049 Uiso 0.775(3) 1 calc PR A 1
H12F H 0.2194 0.8519 0.4577 0.049 Uiso 0.775(3) 1 calc PR A 1
C13A C 0.1543(4) 0.9484(6) 0.4927(3) 0.0477(13) Uani 0.775(3) 1 d PD A 1
H13E H 0.1893 0.9508 0.5260 0.057 Uiso 0.775(3) 1 calc PR A 1
H13F H 0.1153 0.9042 0.5000 0.057 Uiso 0.775(3) 1 calc PR A 1
C14A C 0.1221(2) 1.0492(5) 0.4815(3) 0.0522(13) Uani 0.775(3) 1 d PD A 1
H14E H 0.1613 1.0934 0.4748 0.063 Uiso 0.775(3) 1 calc PR A 1
H14F H 0.0880 1.0469 0.4477 0.063 Uiso 0.775(3) 1 calc PR A 1
C15A C 0.0836(3) 1.0882(6) 0.5276(3) 0.0634(14) Uani 0.775(3) 1 d PD A 1
H15G H 0.0646 1.1516 0.5177 0.095 Uiso 0.775(3) 1 calc PR A 1
H15H H 0.1174 1.0926 0.5610 0.095 Uiso 0.775(3) 1 calc PR A 1
H15I H 0.0440 1.0456 0.5341 0.095 Uiso 0.775(3) 1 calc PR A 1
C21A C 0.10352(19) 0.9632(2) 0.27879(13) 0.0318(7) Uani 0.775(3) 1 d PD A 1
H21G H 0.0888 0.9936 0.3121 0.038 Uiso 0.775(3) 1 calc PR A 1
H21H H 0.0616 0.9276 0.2610 0.038 Uiso 0.775(3) 1 calc PR A 1
C22A C 0.12347(15) 1.0414(2) 0.23946(12) 0.0298(6) Uiso 0.775(3) 1 d PD A 1
H22G H 0.1647 1.0780 0.2574 0.036 Uiso 0.775(3) 1 calc PR A 1
H22H H 0.1390 1.0111 0.2064 0.036 Uiso 0.775(3) 1 calc PR A 1
C23A C 0.06212(16) 1.1102(2) 0.22205(12) 0.0343(7) Uiso 0.775(3) 1 d PD A 1
H23G H 0.0504 1.1461 0.2546 0.041 Uiso 0.775(3) 1 calc PR A 1
H23H H 0.0191 1.0730 0.2081 0.041 Uiso 0.775(3) 1 calc PR A 1
C24A C 0.07915(18) 1.1808(2) 0.17808(14) 0.0403(8) Uiso 0.775(3) 1 d PD A 1
H24G H 0.1196 1.2218 0.1931 0.048 Uiso 0.775(3) 1 calc PR A 1
H24H H 0.0947 1.1452 0.1467 0.048 Uiso 0.775(3) 1 calc PR A 1
C25A C 0.0160(2) 1.2432(3) 0.15798(16) 0.0512(9) Uiso 0.775(3) 1 d PD A 1
H25J H 0.0299 1.2868 0.1299 0.077 Uiso 0.775(3) 1 calc PR A 1
H25K H 0.0011 1.2800 0.1887 0.077 Uiso 0.775(3) 1 calc PR A 1
H25L H -0.0240 1.2032 0.1423 0.077 Uiso 0.775(3) 1 calc PR A 1
C31A C 0.2374(3) 0.7850(3) 0.35692(18) 0.0249(10) Uani 0.775(3) 1 d PD A 1
C32A C 0.2191(3) 0.6890(3) 0.36058(19) 0.0319(9) Uani 0.775(3) 1 d PD A 1
H32B H 0.1698 0.6714 0.3567 0.038 Uiso 0.775(3) 1 calc PR A 1
C33A C 0.2708(3) 0.6189(3) 0.36972(19) 0.0292(9) Uani 0.775(3) 1 d PD A 1
H33B H 0.2566 0.5544 0.3734 0.035 Uiso 0.775(3) 1 calc PR A 1
C34A C 0.3430(3) 0.6413(3) 0.37364(17) 0.0251(11) Uani 0.775(3) 1 d PD A 1
C35A C 0.3622(3) 0.7374(3) 0.3712(3) 0.0301(12) Uani 0.775(3) 1 d PD A 1
H35B H 0.4115 0.7548 0.3752 0.036 Uiso 0.775(3) 1 calc PR A 1
C36A C 0.3103(3) 0.8069(3) 0.3630(2) 0.0289(11) Uani 0.775(3) 1 d PD A 1
H36B H 0.3247 0.8716 0.3615 0.035 Uiso 0.775(3) 1 calc PR A 1
C41A C 0.2020(2) 0.8598(2) 0.24898(13) 0.0256(7) Uani 0.775(3) 1 d PD A 1
C42A C 0.17075(17) 0.7976(2) 0.21036(13) 0.0328(7) Uani 0.775(3) 1 d PD A 1
H42B H 0.1238 0.7743 0.2137 0.039 Uiso 0.775(3) 1 calc PR A 1
C43A C 0.20620(17) 0.7678(2) 0.16652(12) 0.0324(7) Uani 0.775(3) 1 d PD A 1
H43B H 0.1830 0.7247 0.1405 0.039 Uiso 0.775(3) 1 calc PR A 1
C44A C 0.2739(3) 0.7997(3) 0.16010(14) 0.0261(9) Uani 0.775(3) 1 d PD A 1
C45A C 0.30649(17) 0.8638(3) 0.19885(12) 0.0321(7) Uani 0.775(3) 1 d PD A 1
H45B H 0.3534 0.8871 0.1953 0.039 Uiso 0.775(3) 1 calc PR A 1
C46A C 0.27065(17) 0.8935(3) 0.24235(12) 0.0322(7) Uani 0.775(3) 1 d PD A 1
H46B H 0.2932 0.9376 0.2681 0.039 Uiso 0.775(3) 1 calc PR A 1
C51A C 0.4011(3) 0.5680(3) 0.38097(15) 0.0255(10) Uani 0.775(3) 1 d PD A 1
C52A C 0.4469(4) 0.5525(4) 0.34033(17) 0.0310(13) Uani 0.775(3) 1 d PD A 1
C53A C 0.5048(4) 0.4897(3) 0.34999(16) 0.0358(10) Uani 0.775(3) 1 d PD A 1
H53B H 0.5366 0.4812 0.3228 0.043 Uiso 0.775(3) 1 calc PR A 1
C54A C 0.5165(4) 0.4392(3) 0.39938(18) 0.0391(11) Uani 0.775(3) 1 d PD A 1
H54B H 0.5563 0.3974 0.4061 0.047 Uiso 0.775(3) 1 calc PR A 1
C55A C 0.4695(4) 0.4511(3) 0.43797(17) 0.0346(10) Uani 0.775(3) 1 d PD A 1
H55B H 0.4758 0.4152 0.4710 0.041 Uiso 0.775(3) 1 calc PR A 1
C56A C 0.4126(4) 0.5150(3) 0.42927(15) 0.0306(9) Uani 0.775(3) 1 d PD A 1
H56B H 0.3811 0.5228 0.4567 0.037 Uiso 0.775(3) 1 calc PR A 1
C61A C 0.3134(3) 0.7689(3) 0.11381(14) 0.0275(9) Uani 0.775(3) 1 d PD A 1
C62A C 0.3760(4) 0.7133(5) 0.12346(19) 0.0281(18) Uani 0.775(3) 1 d PD A 1
C63A C 0.4160(5) 0.6927(5) 0.0800(2) 0.032(3) Uani 0.775(3) 1 d PD A 1
H63B H 0.4586 0.6556 0.0862 0.039 Uiso 0.775(3) 1 calc PR A 1
C64A C 0.3930(5) 0.7272(7) 0.0272(4) 0.052(3) Uani 0.775(3) 1 d PD A 1
H64B H 0.4207 0.7146 -0.0021 0.063 Uiso 0.775(3) 1 calc PR A 1
C65A C 0.3312(3) 0.7785(3) 0.01786(14) 0.0302(10) Uani 0.775(3) 1 d PD A 1
H65B H 0.3152 0.7996 -0.0182 0.036 Uiso 0.775(3) 1 calc PR A 1
C66A C 0.2917(2) 0.8000(3) 0.06073(13) 0.0299(8) Uani 0.775(3) 1 d PD A 1
H66B H 0.2491 0.8366 0.0538 0.036 Uiso 0.775(3) 1 calc PR A 1
C71A C 0.4305(4) 0.5963(5) 0.2848(2) 0.0316(15) Uani 0.775(3) 1 d PD A 1
C72A C 0.3690(3) 0.5707(2) 0.25267(13) 0.0282(8) Uani 0.775(3) 1 d PD A 1
H72B H 0.3374 0.5258 0.2663 0.034 Uiso 0.775(3) 1 calc PR A 1
C73A C 0.3516(3) 0.6083(3) 0.20102(14) 0.0292(9) Uani 0.775(3) 1 d PD A 1
H73B H 0.3078 0.5904 0.1804 0.035 Uiso 0.775(3) 1 calc PR A 1
C74A C 0.3972(4) 0.6720(5) 0.1787(2) 0.0292(18) Uani 0.775(3) 1 d PD A 1
C75A C 0.4579(4) 0.6992(7) 0.2112(3) 0.043(2) Uani 0.775(3) 1 d PD A 1
H75B H 0.4883 0.7463 0.1983 0.051 Uiso 0.775(3) 1 calc PR A 1
C76A C 0.4759(4) 0.6594(6) 0.2627(3) 0.044(2) Uani 0.775(3) 1 d PD A 1
H76B H 0.5202 0.6759 0.2831 0.053 Uiso 0.775(3) 1 calc PR A 1
C1B C 0.1977(11) 0.8513(16) 0.3531(7) 0.058(10) Uiso 0.225(3) 1 d PD A 2
C2B C 0.1897(10) 0.9047(12) 0.3071(6) 0.071(7) Uiso 0.225(3) 1 d PD A 2
C11B C 0.1575(11) 0.8734(18) 0.4018(7) 0.0344(10) Uani 0.225(3) 1 d PD A 2
H11G H 0.1123 0.9056 0.3874 0.041 Uiso 0.225(3) 1 calc PR A 2
H11H H 0.1437 0.8116 0.4170 0.041 Uiso 0.225(3) 1 calc PR A 2
C12B C 0.1900(14) 0.931(2) 0.4489(11) 0.0411(12) Uani 0.225(3) 1 d PD A 2
H12G H 0.2094 0.9909 0.4346 0.049 Uiso 0.225(3) 1 calc PR A 2
H12H H 0.2309 0.8957 0.4680 0.049 Uiso 0.225(3) 1 calc PR A 2
C13B C 0.1374(17) 0.958(2) 0.4910(11) 0.0477(13) Uani 0.225(3) 1 d PD A 2
H13G H 0.1642 0.9595 0.5280 0.057 Uiso 0.225(3) 1 calc PR A 2
H13H H 0.1004 0.9076 0.4908 0.057 Uiso 0.225(3) 1 calc PR A 2
C14B C 0.0992(12) 1.057(2) 0.4792(11) 0.0522(13) Uani 0.225(3) 1 d PD A 2
H14G H 0.1353 1.1052 0.4717 0.063 Uiso 0.225(3) 1 calc PR A 2
H14H H 0.0638 1.0515 0.4463 0.063 Uiso 0.225(3) 1 calc PR A 2
C15B C 0.0612(13) 1.088(3) 0.5278(14) 0.0634(14) Uani 0.225(3) 1 d PD A 2
H15J H 0.0362 1.1486 0.5191 0.095 Uiso 0.225(3) 1 calc PR A 2
H15K H 0.0966 1.0968 0.5599 0.095 Uiso 0.225(3) 1 calc PR A 2
H15L H 0.0263 1.0396 0.5357 0.095 Uiso 0.225(3) 1 calc PR A 2
C21B C 0.1420(10) 0.9917(12) 0.2986(8) 0.085(5) Uiso 0.225(3) 1 d PD A 2
H21E H 0.1651 1.0396 0.2767 0.102 Uiso 0.225(3) 1 calc PR A 2
H21F H 0.1355 1.0206 0.3345 0.102 Uiso 0.225(3) 1 calc PR A 2
C22B C 0.0683(11) 0.9638(15) 0.2688(10) 0.100(8) Uiso 0.225(3) 1 d PD A 2
H22E H 0.0750 0.9264 0.2356 0.120 Uiso 0.225(3) 1 calc PR A 2
H22F H 0.0419 0.9239 0.2931 0.120 Uiso 0.225(3) 1 calc PR A 2
C23B C 0.0250(11) 1.0540(14) 0.2527(8) 0.100(6) Uiso 0.225(3) 1 d PD A 2
H23E H 0.0520 1.0931 0.2283 0.120 Uiso 0.225(3) 1 calc PR A 2
H23F H -0.0210 1.0355 0.2316 0.120 Uiso 0.225(3) 1 calc PR A 2
C24B C 0.0091(15) 1.1148(18) 0.3016(10) 0.135(9) Uiso 0.225(3) 1 d PD A 2
H24E H -0.0041 1.0728 0.3312 0.162 Uiso 0.225(3) 1 calc PR A 2
H24F H 0.0528 1.1507 0.3156 0.162 Uiso 0.225(3) 1 calc PR A 2
C25B C -0.0521(17) 1.184(2) 0.2855(14) 0.164(12) Uiso 0.225(3) 1 d PD A 2
H25G H -0.0629 1.2201 0.3179 0.246 Uiso 0.225(3) 1 calc PR A 2
H25H H -0.0948 1.1492 0.2703 0.246 Uiso 0.225(3) 1 calc PR A 2
H25I H -0.0378 1.2290 0.2579 0.246 Uiso 0.225(3) 1 calc PR A 2
C31B C 0.2553(10) 0.7779(15) 0.3616(11) 0.052(9) Uiso 0.225(3) 1 d PD A 2
C32B C 0.2397(10) 0.6813(15) 0.3696(10) 0.061(8) Uiso 0.225(3) 1 d PD A 2
H32C H 0.1912 0.6631 0.3713 0.074 Uiso 0.225(3) 1 calc PR A 2
C33B C 0.2918(10) 0.6126(16) 0.3750(11) 0.055(8) Uiso 0.225(3) 1 d PD A 2
H33C H 0.2785 0.5479 0.3789 0.066 Uiso 0.225(3) 1 calc PR A 2
C34B C 0.3631(9) 0.6355(14) 0.3751(9) 0.033(6) Uiso 0.225(3) 1 d PD A 2
C35B C 0.3791(11) 0.7323(15) 0.3690(13) 0.045(8) Uiso 0.225(3) 1 d PD A 2
H35C H 0.4273 0.7506 0.3658 0.054 Uiso 0.225(3) 1 calc PR A 2
C36B C 0.3274(11) 0.8008(18) 0.3676(14) 0.063(10) Uiso 0.225(3) 1 d PD A 2
H36C H 0.3413 0.8658 0.3708 0.076 Uiso 0.225(3) 1 calc PR A 2
C41B C 0.2253(10) 0.8756(11) 0.2568(6) 0.053(6) Uiso 0.225(3) 1 d PD A 2
C42B C 0.2144(10) 0.7882(11) 0.2355(7) 0.077(5) Uiso 0.225(3) 1 d PD A 2
H42C H 0.1842 0.7452 0.2521 0.092 Uiso 0.225(3) 1 calc PR A 2
C43B C 0.2458(10) 0.7590(12) 0.1899(7) 0.077(5) Uiso 0.225(3) 1 d PD A 2
H43C H 0.2360 0.6972 0.1752 0.092 Uiso 0.225(3) 1 calc PR A 2
C44B C 0.2911(10) 0.8189(12) 0.1658(7) 0.047(7) Uiso 0.225(3) 1 d PD A 2
C45B C 0.3045(9) 0.9096(13) 0.1891(7) 0.067(5) Uiso 0.225(3) 1 d PD A 2
H45C H 0.3367 0.9516 0.1738 0.080 Uiso 0.225(3) 1 calc PR A 2
C46B C 0.2712(10) 0.9388(14) 0.2340(7) 0.076(6) Uiso 0.225(3) 1 d PD A 2
H46C H 0.2795 1.0007 0.2490 0.092 Uiso 0.225(3) 1 calc PR A 2
C51B C 0.4218(9) 0.5656(15) 0.3802(8) 0.041(7) Uiso 0.225(3) 1 d PD A 2
C52B C 0.4648(10) 0.5514(18) 0.3386(7) 0.033(7) Uiso 0.225(3) 1 d PD A 2
C53B C 0.5256(11) 0.4958(19) 0.3481(9) 0.069(10) Uiso 0.225(3) 1 d PD A 2
H53C H 0.5597 0.4955 0.3222 0.083 Uiso 0.225(3) 1 calc PR A 2
C54B C 0.5378(11) 0.4397(17) 0.3954(9) 0.049(7) Uiso 0.225(3) 1 d PD A 2
H54C H 0.5770 0.3963 0.3999 0.059 Uiso 0.225(3) 1 calc PR A 2
C55B C 0.4920(10) 0.4490(18) 0.4351(10) 0.051(8) Uiso 0.225(3) 1 d PD A 2
H55C H 0.4998 0.4116 0.4674 0.062 Uiso 0.225(3) 1 calc PR A 2
C56B C 0.4345(10) 0.5117(17) 0.4288(8) 0.045(7) Uiso 0.225(3) 1 d PD A 2
H56C H 0.4040 0.5184 0.4570 0.053 Uiso 0.225(3) 1 calc PR A 2
C61B C 0.3299(9) 0.7858(12) 0.1188(6) 0.041(6) Uiso 0.225(3) 1 d PD A 2
C62B C 0.3855(13) 0.7200(19) 0.1268(8) 0.052(13) Uiso 0.225(3) 1 d PD A 2
C63B C 0.4202(18) 0.690(3) 0.0822(9) 0.058(16) Uiso 0.225(3) 1 d PD A 2
H63C H 0.4595 0.6473 0.0876 0.069 Uiso 0.225(3) 1 calc PR A 2
C64B C 0.3967(9) 0.7237(15) 0.0291(8) 0.010(5) Uiso 0.225(3) 1 d PD A 2
H64C H 0.4165 0.6982 -0.0018 0.012 Uiso 0.225(3) 1 calc PR A 2
C65B C 0.3455(14) 0.7926(19) 0.0224(9) 0.084(14) Uiso 0.225(3) 1 d PD A 2
H65C H 0.3341 0.8213 -0.0125 0.101 Uiso 0.225(3) 1 calc PR A 2
C66B C 0.3098(12) 0.8213(16) 0.0664(7) 0.076(10) Uiso 0.225(3) 1 d PD A 2
H66C H 0.2714 0.8656 0.0606 0.091 Uiso 0.225(3) 1 calc PR A 2
C71B C 0.4457(11) 0.5973(18) 0.2840(8) 0.028(7) Uiso 0.225(3) 1 d PD A 2
C72B C 0.3915(10) 0.5598(14) 0.2485(7) 0.060(8) Uiso 0.225(3) 1 d PD A 2
H72C H 0.3667 0.5050 0.2590 0.073 Uiso 0.225(3) 1 calc PR A 2
C73B C 0.3725(10) 0.5995(14) 0.1983(7) 0.052(8) Uiso 0.225(3) 1 d PD A 2
H73C H 0.3355 0.5714 0.1740 0.063 Uiso 0.225(3) 1 calc PR A 2
C74B C 0.4071(15) 0.681(2) 0.1827(10) 0.037(9) Uiso 0.225(3) 1 d PD A 2
C75B C 0.4707(12) 0.7035(17) 0.2125(8) 0.015(4) Uiso 0.225(3) 1 d PD A 2
H75C H 0.5043 0.7428 0.1968 0.018 Uiso 0.225(3) 1 calc PR A 2
C76B C 0.4871(10) 0.6692(15) 0.2662(8) 0.013(4) Uiso 0.225(3) 1 d PD A 2
H76C H 0.5260 0.6952 0.2897 0.015 Uiso 0.225(3) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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
C2 C1 C31 121.3(5) . . ?
C2 C1 C11 124.8(4) . . ?
C31 C1 C11 113.9(4) . . ?
C1 C2 C41 121.0(3) . . ?
C1 C2 C21 125.1(3) . . ?
C41 C2 C21 113.8(3) . . ?
C12 C11 C1 112.4(4) . . ?
C13 C12 C11 115.4(4) . . ?
C12 C13 C14 111.2(3) . . ?
C15 C14 C13 115.7(4) . . ?
C2 C21 C22 113.0(3) . . ?
C23 C22 C21 114.2(3) . . ?
C24 C23 C22 113.0(3) . . ?
C23 C24 C25 115.5(3) . . ?
C32 C31 C36 117.3(4) . . ?
C32 C31 C1 119.8(4) . . ?
C36 C31 C1 122.9(4) . . ?
C33 C32 C31 120.7(4) . . ?
C32 C33 C34 121.8(4) . . ?
C35 C34 C33 117.9(4) . . ?
C35 C34 C51 123.3(4) . . ?
C33 C34 C51 118.8(5) . . ?
C36 C35 C34 120.0(4) . . ?
C35 C36 C31 122.1(4) . . ?
C42 C41 C46 117.3(4) . . ?
C42 C41 C2 122.0(4) . . ?
C46 C41 C2 120.7(3) . . ?
C43 C42 C41 121.6(5) . . ?
C42 C43 C44 120.9(3) . . ?
C45 C44 C43 118.0(4) . . ?
C45 C44 C61 121.9(4) . . ?
C43 C44 C61 120.1(3) . . ?
C46 C45 C44 120.8(4) . . ?
C45 C46 C41 121.3(3) . . ?
C52 C51 C56 118.3(4) . . ?
C52 C51 C34 121.6(5) . . ?
C56 C51 C34 119.8(6) . . ?
C51 C52 C53 123.2(5) . . ?
C51 C52 C71 121.0(4) . . ?
C53 C52 C71 115.6(5) . . ?
C54 C53 C52 117.0(6) . . ?
C55 C54 C53 120.2(4) . . ?
C54 C55 C56 121.1(4) . . ?
C55 C56 C51 120.0(6) . . ?
C66 C61 C62 118.7(4) . . ?
C66 C61 C44 120.1(3) . . ?
C62 C61 C44 121.1(4) . . ?
C63 C62 C61 119.2(4) . . ?
C63 C62 C74 119.5(3) . . ?
C61 C62 C74 121.2(4) . . ?
C62 C63 C64 121.3(4) . . ?
C63 C64 C65 120.5(5) . . ?
C64 C65 C66 118.5(5) . . ?
C61 C66 C65 121.7(3) . . ?
C72 C71 C76 118.5(5) . . ?
C72 C71 C52 123.1(4) . . ?
C76 C71 C52 118.4(5) . . ?
C71 C72 C73 121.0(4) . . ?
C74 C73 C72 120.2(3) . . ?
C73 C74 C75 118.7(5) . . ?
C73 C74 C62 121.8(4) . . ?
C75 C74 C62 119.5(4) . . ?
C76 C75 C74 120.8(5) . . ?
C75 C76 C71 120.6(5) . . ?
C201 C101 C311 120.1(15) . . ?
C201 C101 C111 125.0(16) . . ?
C311 C101 C111 114.6(16) . . ?
C101 C201 C411 120.7(13) . . ?
C101 C201 C211 123.2(14) . . ?
C411 C201 C211 115.7(13) . . ?
C101 C111 C121 119.1(17) . . ?
C131 C121 C111 106.5(14) . . ?
C121 C131 C141 107.8(16) . . ?
C151 C141 C131 110.4(18) . . ?
C221 C211 C201 113.2(15) . . ?
C211 C221 C231 111.0(15) . . ?
C241 C231 C221 107.5(17) . . ?
C231 C241 C251 112.3(19) . . ?
C321 C311 C361 115.5(15) . . ?
C321 C311 C101 123.0(17) . . ?
C361 C311 C101 121.4(16) . . ?
C331 C321 C311 124.0(18) . . ?
C321 C331 C341 119.6(17) . . ?
C351 C341 C331 117.4(14) . . ?
C351 C341 C511 125.8(16) . . ?
C331 C341 C511 116.6(16) . . ?
C341 C351 C361 122.0(17) . . ?
C351 C361 C311 121.3(17) . . ?
C461 C411 C421 115.0(13) . . ?
C461 C411 C201 123.5(14) . . ?
C421 C411 C201 121.2(16) . . ?
C431 C421 C411 120.5(16) . . ?
C441 C431 C421 123.9(16) . . ?
C431 C441 C451 115.2(13) . . ?
C431 C441 C611 120.7(14) . . ?
C451 C441 C611 124.0(15) . . ?
C461 C451 C441 122.3(15) . . ?
C451 C461 C411 122.7(15) . . ?
C521 C511 C561 122.0(14) . . ?
C521 C511 C341 119.1(15) . . ?
C561 C511 C341 118.9(16) . . ?
C511 C521 C531 119.0(15) . . ?
C511 C521 C711 124.8(14) . . ?
C531 C521 C711 116.2(15) . . ?
C541 C531 C521 118.3(19) . . ?
C551 C541 C531 123(2) . . ?
C541 C551 C561 117.9(17) . . ?
C511 C561 C551 119.5(16) . . ?
C661 C611 C621 116.7(13) . . ?
C661 C611 C441 122.7(15) . . ?
C621 C611 C441 120.5(14) . . ?
C631 C621 C611 118.3(14) . . ?
C631 C621 C741 122.7(15) . . ?
C611 C621 C741 118.9(14) . . ?
C621 C631 C641 123.8(17) . . ?
C631 C641 C651 118.7(17) . . ?
C641 C651 C661 118.0(19) . . ?
C611 C661 C651 124.1(18) . . ?
C721 C711 C761 117.1(15) . . ?
C721 C711 C521 124.2(16) . . ?
C761 C711 C521 118.7(15) . . ?
C731 C721 C711 122.0(16) . . ?
C721 C731 C741 121.3(17) . . ?
C731 C741 C751 117.8(15) . . ?
C731 C741 C621 121.1(15) . . ?
C751 C741 C621 120.9(16) . . ?
C761 C751 C741 121.0(17) . . ?
C751 C761 C711 120.7(17) . . ?
C2A C1A C31A 120.5(3) . . ?
C2A C1A C11A 124.2(4) . . ?
C31A C1A C11A 115.2(4) . . ?
C1A C2A C41A 120.8(3) . . ?
C1A C2A C21A 125.4(3) . . ?
C41A C2A C21A 113.7(3) . . ?
C1A C11A C12A 111.8(4) . . ?
C11A C12A C13A 113.7(5) . . ?
C12A C13A C14A 113.2(5) . . ?
C15A C14A C13A 113.9(5) . . ?
C2A C21A C22A 114.3(3) . . ?
C23A C22A C21A 113.6(2) . . ?
C22A C23A C24A 113.6(2) . . ?
C25A C24A C23A 113.0(3) . . ?
C36A C31A C32A 116.9(5) . . ?
C36A C31A C1A 123.1(3) . . ?
C32A C31A C1A 120.0(5) . . ?
C33A C32A C31A 121.6(5) . . ?
C34A C33A C32A 120.8(3) . . ?
C33A C34A C35A 118.1(5) . . ?
C33A C34A C51A 123.1(3) . . ?
C35A C34A C51A 118.8(5) . . ?
C36A C35A C34A 120.6(5) . . ?
C35A C36A C31A 121.8(4) . . ?
C42A C41A C46A 117.6(3) . . ?
C42A C41A C2A 121.6(4) . . ?
C46A C41A C2A 120.8(4) . . ?
C41A C42A C43A 121.5(3) . . ?
C44A C43A C42A 121.3(3) . . ?
C43A C44A C45A 118.1(3) . . ?
C43A C44A C61A 122.5(4) . . ?
C45A C44A C61A 119.4(4) . . ?
C46A C45A C44A 120.4(3) . . ?
C45A C46A C41A 121.2(3) . . ?
C56A C51A C52A 118.2(5) . . ?
C56A C51A C34A 120.7(5) . . ?
C52A C51A C34A 121.0(3) . . ?
C53A C52A C51A 120.1(4) . . ?
C53A C52A C71A 119.4(5) . . ?
C51A C52A C71A 120.3(5) . . ?
C52A C53A C54A 120.6(5) . . ?
C55A C54A C53A 119.1(5) . . ?
C54A C55A C56A 120.7(3) . . ?
C55A C56A C51A 121.2(5) . . ?
C66A C61A C62A 118.9(3) . . ?
C66A C61A C44A 120.5(3) . . ?
C62A C61A C44A 120.5(3) . . ?
C63A C62A C61A 119.5(4) . . ?
C63A C62A C74A 120.2(5) . . ?
C61A C62A C74A 120.2(4) . . ?
C62A C63A C64A 119.7(6) . . ?
C65A C64A C63A 120.4(6) . . ?
C64A C65A C66A 120.1(4) . . ?
C65A C66A C61A 121.3(3) . . ?
C72A C71A C76A 117.3(4) . . ?
C72A C71A C52A 119.4(5) . . ?
C76A C71A C52A 123.2(6) . . ?
C71A C72A C73A 121.7(4) . . ?
C72A C73A C74A 121.1(4) . . ?
C75A C74A C73A 117.2(4) . . ?
C75A C74A C62A 122.9(6) . . ?
C73A C74A C62A 119.8(6) . . ?
C74A C75A C76A 121.3(6) . . ?
C71A C76A C75A 121.2(6) . . ?
C2B C1B C31B 120.8(15) . . ?
C2B C1B C11B 121.9(15) . . ?
C31B C1B C11B 116.6(15) . . ?
C1B C2B C21B 124.9(14) . . ?
C1B C2B C41B 120.8(14) . . ?
C21B C2B C41B 114.1(13) . . ?
C12B C11B C1B 121.9(18) . . ?
C11B C12B C13B 114(2) . . ?
C12B C13B C14B 113.5(19) . . ?
C15B C14B C13B 110.7(19) . . ?
C2B C21B C22B 110.1(15) . . ?
C23B C22B C21B 109.5(16) . . ?
C24B C23B C22B 113.7(17) . . ?
C25B C24B C23B 111.1(19) . . ?
C36B C31B C32B 115.2(15) . . ?
C36B C31B C1B 122.6(17) . . ?
C32B C31B C1B 121.9(17) . . ?
C33B C32B C31B 122.5(17) . . ?
C32B C33B C34B 121.2(17) . . ?
C33B C34B C35B 116.6(15) . . ?
C33B C34B C51B 124.2(15) . . ?
C35B C34B C51B 119.2(16) . . ?
C36B C35B C34B 121.7(18) . . ?
C35B C36B C31B 121.6(19) . . ?
C42B C41B C46B 119.9(14) . . ?
C42B C41B C2B 120.1(14) . . ?
C46B C41B C2B 119.9(14) . . ?
C41B C42B C43B 121.9(14) . . ?
C44B C43B C42B 120.3(14) . . ?
C43B C44B C45B 118.0(13) . . ?
C43B C44B C61B 121.0(14) . . ?
C45B C44B C61B 120.9(13) . . ?
C46B C45B C44B 121.0(15) . . ?
C45B C46B C41B 118.8(15) . . ?
C52B C51B C56B 119.3(13) . . ?
C52B C51B C34B 121.6(15) . . ?
C56B C51B C34B 119.1(15) . . ?
C53B C52B C51B 119.6(14) . . ?
C53B C52B C71B 120.5(16) . . ?
C51B C52B C71B 119.9(15) . . ?
C52B C53B C54B 121.0(17) . . ?
C55B C54B C53B 118.5(17) . . ?
C54B C55B C56B 121.3(17) . . ?
C55B C56B C51B 119.4(15) . . ?
C62B C61B C66B 119.3(14) . . ?
C62B C61B C44B 121.0(14) . . ?
C66B C61B C44B 119.7(15) . . ?
C61B C62B C63B 119.6(15) . . ?
C61B C62B C74B 119.7(18) . . ?
C63B C62B C74B 120.7(18) . . ?
C62B C63B C64B 120.1(18) . . ?
C65B C64B C63B 119.5(16) . . ?
C64B C65B C66B 120.4(18) . . ?
C65B C66B C61B 120.7(17) . . ?
C72B C71B C76B 119.1(14) . . ?
C72B C71B C52B 119.4(16) . . ?
C76B C71B C52B 121.0(15) . . ?
C73B C72B C71B 121.3(16) . . ?
C72B C73B C74B 120.2(16) . . ?
C75B C74B C73B 116.5(15) . . ?
C75B C74B C62B 122.9(18) . . ?
C73B C74B C62B 117.9(18) . . ?
C74B C75B C76B 120.8(16) . . ?
C71B C76B C75B 118.5(15) . . ?
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
C1 C2 1.349(5) . ?
C1 C31 1.499(5) . ?
C1 C11 1.526(7) . ?
C2 C41 1.490(5) . ?
C2 C21 1.513(4) . ?
C11 C12 1.515(7) . ?
C12 C13 1.496(5) . ?
C13 C14 1.568(6) . ?
C14 C15 1.466(7) . ?
C21 C22 1.543(4) . ?
C22 C23 1.528(4) . ?
C23 C24 1.492(5) . ?
C24 C25 1.514(5) . ?
C31 C32 1.389(5) . ?
C31 C36 1.391(5) . ?
C32 C33 1.378(5) . ?
C33 C34 1.388(5) . ?
C34 C35 1.388(7) . ?
C34 C51 1.499(5) . ?
C35 C36 1.386(5) . ?
C41 C42 1.389(5) . ?
C41 C46 1.401(6) . ?
C42 C43 1.378(5) . ?
C43 C44 1.396(7) . ?
C44 C45 1.393(4) . ?
C44 C61 1.487(6) . ?
C45 C46 1.382(5) . ?
C51 C52 1.369(8) . ?
C51 C56 1.399(6) . ?
C52 C53 1.414(5) . ?
C52 C71 1.515(7) . ?
C53 C54 1.407(7) . ?
C54 C55 1.380(9) . ?
C55 C56 1.391(6) . ?
C61 C66 1.402(6) . ?
C61 C62 1.413(4) . ?
C62 C63 1.390(6) . ?
C62 C74 1.498(6) . ?
C63 C64 1.390(7) . ?
C64 C65 1.391(5) . ?
C65 C66 1.402(6) . ?
C71 C72 1.387(6) . ?
C71 C76 1.387(5) . ?
C72 C73 1.395(7) . ?
C73 C74 1.380(6) . ?
C74 C75 1.397(5) . ?
C75 C76 1.383(7) . ?
C101 C201 1.344(15) . ?
C101 C311 1.504(15) . ?
C101 C111 1.513(15) . ?
C201 C411 1.486(14) . ?
C201 C211 1.523(15) . ?
C111 C121 1.545(17) . ?
C121 C131 1.505(17) . ?
C131 C141 1.579(18) . ?
C141 C151 1.475(19) . ?
C211 C221 1.507(17) . ?
C221 C231 1.558(17) . ?
C231 C241 1.510(18) . ?
C241 C251 1.528(18) . ?
C311 C321 1.385(15) . ?
C311 C361 1.392(16) . ?
C321 C331 1.378(16) . ?
C331 C341 1.390(16) . ?
C341 C351 1.382(16) . ?
C341 C511 1.497(15) . ?
C351 C361 1.382(16) . ?
C411 C461 1.386(15) . ?
C411 C421 1.399(16) . ?
C421 C431 1.380(16) . ?
C431 C441 1.350(15) . ?
C441 C451 1.389(15) . ?
C441 C611 1.466(14) . ?
C451 C461 1.356(15) . ?
C511 C521 1.367(15) . ?
C511 C561 1.397(16) . ?
C521 C531 1.417(16) . ?
C521 C711 1.503(14) . ?
C531 C541 1.397(17) . ?
C541 C551 1.374(17) . ?
C551 C561 1.414(16) . ?
C611 C661 1.381(15) . ?
C611 C621 1.428(14) . ?
C621 C631 1.368(15) . ?
C621 C741 1.472(14) . ?
C631 C641 1.371(16) . ?
C641 C651 1.386(17) . ?
C651 C661 1.388(17) . ?
C711 C721 1.393(16) . ?
C711 C761 1.398(16) . ?
C721 C731 1.363(16) . ?
C731 C741 1.367(16) . ?
C741 C751 1.407(15) . ?
C751 C761 1.374(16) . ?
C1A C2A 1.335(5) . ?
C1A C31A 1.497(7) . ?
C1A C11A 1.517(5) . ?
C2A C41A 1.498(4) . ?
C2A C21A 1.510(5) . ?
C11A C12A 1.529(6) . ?
C12A C13A 1.530(6) . ?
C13A C14A 1.550(6) . ?
C14A C15A 1.512(6) . ?
C21A C22A 1.537(4) . ?
C22A C23A 1.526(4) . ?
C23A C24A 1.526(4) . ?
C24A C25A 1.510(5) . ?
C31A C36A 1.391(7) . ?
C31A C32A 1.397(4) . ?
C32A C33A 1.382(7) . ?
C33A C34A 1.382(7) . ?
C34A C35A 1.399(4) . ?
C34A C51A 1.495(7) . ?
C35A C36A 1.377(7) . ?
C41A C42A 1.372(5) . ?
C41A C46A 1.396(5) . ?
C42A C43A 1.391(4) . ?
C43A C44A 1.370(6) . ?
C44A C45A 1.401(5) . ?
C44A C61A 1.487(4) . ?
C45A C46A 1.388(4) . ?
C51A C56A 1.397(4) . ?
C51A C52A 1.403(7) . ?
C52A C53A 1.398(6) . ?
C52A C71A 1.498(4) . ?
C53A C54A 1.401(5) . ?
C54A C55A 1.374(8) . ?
C55A C56A 1.391(7) . ?
C61A C66A 1.392(4) . ?
C61A C62A 1.407(6) . ?
C62A C63A 1.401(5) . ?
C62A C74A 1.489(5) . ?
C63A C64A 1.407(7) . ?
C64A C65A 1.360(8) . ?
C65A C66A 1.386(4) . ?
C71A C72A 1.371(7) . ?
C71A C76A 1.379(7) . ?
C72A C73A 1.380(4) . ?
C73A C74A 1.390(7) . ?
C74A C75A 1.370(8) . ?
C75A C76A 1.392(6) . ?
C1B C2B 1.350(15) . ?
C1B C31B 1.490(15) . ?
C1B C11B 1.515(15) . ?
C2B C21B 1.515(15) . ?
C2B C41B 1.523(15) . ?
C11B C12B 1.489(16) . ?
C12B C13B 1.550(17) . ?
C13B C14B 1.574(17) . ?
C14B C15B 1.522(17) . ?
C21B C22B 1.540(17) . ?
C22B C23B 1.532(17) . ?
C23B C24B 1.530(17) . ?
C24B C25B 1.525(19) . ?
C31B C36B 1.380(16) . ?
C31B C32B 1.406(16) . ?
C32B C33B 1.368(16) . ?
C33B C34B 1.372(16) . ?
C34B C35B 1.403(15) . ?
C34B C51B 1.469(14) . ?
C35B C36B 1.363(16) . ?
C41B C42B 1.341(15) . ?
C41B C46B 1.395(16) . ?
C42B C43B 1.384(15) . ?
C43B C44B 1.374(15) . ?
C44B C45B 1.408(16) . ?
C44B C61B 1.504(14) . ?
C45B C46B 1.389(15) . ?
C51B C52B 1.386(15) . ?
C51B C56B 1.412(15) . ?
C52B C53B 1.379(16) . ?
C52B C71B 1.496(14) . ?
C53B C54B 1.402(16) . ?
C54B C55B 1.376(16) . ?
C55B C56B 1.386(16) . ?
C61B C62B 1.390(15) . ?
C61B C66B 1.393(15) . ?
C62B C63B 1.399(16) . ?
C62B C74B 1.491(14) . ?
C63B C64B 1.410(16) . ?
C64B C65B 1.359(16) . ?
C65B C66B 1.393(16) . ?
C71B C72B 1.368(16) . ?
C71B C76B 1.373(15) . ?
C72B C73B 1.365(15) . ?
C73B C74B 1.392(16) . ?
C74B C75B 1.365(16) . ?
C75B C76B 1.406(14) . ?
