#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:49:31 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178918 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/47/4114769.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_4114769
loop_
_publ_author_name
'Glenn P. Bartholomew'
'Guillermo C. Bazan'
_publ_section_title
;
 Synthesis, Characterization, and Spectroscopy of
 4,7,12,15-[2.2]Paracyclophane Containing Donor and Acceptor Groups:
 Impact of Substitution Patterns on Through-Space Charge Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5183
_journal_page_last               5196
_journal_paper_doi               10.1021/ja0121383
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C46 H68 N2'
_chemical_formula_weight         649.02
_chemical_name_systematic        1,4-bis(4'-dihexylaminostyryl)benzene
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.4743(14)
_cell_length_b                   11.6272(7)
_cell_length_c                   31.793(2)
_cell_measurement_temperature    293(2)
_cell_volume                     7965.7(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            68508
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.061
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             2864
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.832
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         13903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_obs          0.0427
_refine_ls_shift/esd_max         0.411
_refine_ls_shift/esd_mean        0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1323
_refine_ls_wR_factor_obs         0.1000
_reflns_number_observed          6172
_reflns_number_total             14013
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0121383_2.cif
_cod_data_source_block           datam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4114769
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.27922(11) 0.2965(2) 0.39857(9) 0.0289(6) Uani 1 d .
C1D C -0.33427(12) 1.2151(3) 0.59868(10) 0.0302(8) Uani 1 d .
H1D1 H -0.35301(12) 1.2020(3) 0.56759(10) 0.036 Uiso 1 calc R
H1D2 H -0.35123(12) 1.2862(3) 0.60634(10) 0.036 Uiso 1 calc R
C1A C 0.34538(12) 0.3170(3) 0.40595(10) 0.0307(8) Uani 1 d .
H1A1 H 0.36492(12) 0.2453(3) 0.40172(10) 0.037 Uiso 1 calc R
H1A2 H 0.36310(12) 0.3401(3) 0.43626(10) 0.037 Uiso 1 calc R
C1C C -0.23580(12) 1.3148(3) 0.63901(8) 0.0291(7) Uani 1 d .
H1C1 H -0.26268(12) 1.3812(3) 0.63660(8) 0.035 Uiso 1 calc R
H1C2 H -0.19855(12) 1.3398(3) 0.63201(8) 0.035 Uiso 1 calc R
C1B C 0.25294(13) 0.1918(3) 0.37499(9) 0.0322(7) Uani 1 d .
H1B1 H 0.22174(13) 0.1623(3) 0.38788(9) 0.039 Uiso 1 calc R
H1B2 H 0.28560(13) 0.1347(3) 0.37966(9) 0.039 Uiso 1 calc R
C1 C 0.12992(15) 0.6068(3) 0.46363(10) 0.0278(8) Uani 1 d .
H1 H 0.15022(15) 0.6731(3) 0.47664(10) 0.033 Uiso 1 calc R
N2 N -0.26736(11) 1.2293(2) 0.60653(8) 0.0285(6) Uani 1 d .
C2B C 0.22366(14) 0.2046(3) 0.32605(9) 0.0327(7) Uani 1 d .
H2B1 H 0.25420(14) 0.2344(3) 0.31259(9) 0.039 Uiso 1 calc R
H2B2 H 0.18973(14) 0.2593(3) 0.32077(9) 0.039 Uiso 1 calc R
C2D C -0.35286(14) 1.1161(3) 0.62441(11) 0.0327(8) Uani 1 d .
H2D1 H -0.33872(14) 1.0443(3) 0.61505(11) 0.039 Uiso 1 calc R
H2D2 H -0.33152(14) 1.1260(3) 0.65531(11) 0.039 Uiso 1 calc R
C2A C 0.36142(13) 0.4087(3) 0.37625(11) 0.0298(8) Uani 1 d .
H2A1 H 0.33891(13) 0.3923(3) 0.34600(11) 0.036 Uiso 1 calc R
H2A2 H 0.34778(13) 0.4832(3) 0.38365(11) 0.036 Uiso 1 calc R
C2 C 0.07030(14) 0.5966(3) 0.46290(10) 0.0268(9) Uani 1 d .
H2 H 0.04926(14) 0.5318(3) 0.44919(10) 0.032 Uiso 1 calc R
C2C C -0.21777(14) 1.2725(3) 0.68646(9) 0.0351(7) Uani 1 d .
H2C1 H -0.25493(14) 1.2660(3) 0.69605(9) 0.042 Uiso 1 calc R
H2C2 H -0.19962(14) 1.1964(3) 0.68772(9) 0.042 Uiso 1 calc R
C3A C 0.42976(13) 0.4144(3) 0.38030(10) 0.0304(8) Uani 1 d .
H3A1 H 0.44280(13) 0.3414(3) 0.37104(10) 0.037 Uiso 1 calc R
H3A2 H 0.45245(13) 0.4257(3) 0.41088(10) 0.037 Uiso 1 calc R
C3 C -0.07022(14) 0.9092(3) 0.53872(11) 0.0260(9) Uani 1 d .
H3 H -0.04846(14) 0.9733(3) 0.55250(11) 0.031 Uiso 1 calc R
C3D C -0.42136(14) 1.1071(3) 0.61900(11) 0.0331(8) Uani 1 d .
H3D1 H -0.44326(14) 1.1023(3) 0.58801(11) 0.040 Uiso 1 calc R
H3D2 H -0.43522(14) 1.1762(3) 0.63051(11) 0.040 Uiso 1 calc R
C3B C 0.19937(9) 0.0896(2) 0.30522(7) 0.0330(5) Uani 1 d .
H3B1 H 0.23434(9) 0.0388(2) 0.30741(7) 0.040 Uiso 1 calc R
H3B2 H 0.17377(9) 0.0552(2) 0.32179(7) 0.040 Uiso 1 calc R
C3C C -0.17185(10) 1.3516(2) 0.71783(7) 0.0361(5) Uani 1 d .
H3C1 H -0.16234(10) 1.3195(2) 0.74715(7) 0.043 Uiso 1 calc R
H3C2 H -0.13362(10) 1.3533(2) 0.70942(7) 0.043 Uiso 1 calc R
C4 C -0.12963(15) 0.9013(3) 0.53858(11) 0.0270(8) Uani 1 d .
H4 H -0.15123(15) 0.8361(3) 0.52569(11) 0.032 Uiso 1 calc R
C4B C 0.16164(10) 0.0979(2) 0.25740(7) 0.0362(5) Uani 1 d .
H4B1 H 0.18760(10) 0.1304(2) 0.24070(7) 0.043 Uiso 1 calc R
H4B2 H 0.12731(10) 0.1504(2) 0.25510(7) 0.043 Uiso 1 calc R
C4D C -0.43762(14) 1.0035(3) 0.64225(11) 0.0346(8) Uani 1 d .
H4D1 H -0.41221(14) 1.0046(3) 0.67254(11) 0.042 Uiso 1 calc R
H4D2 H -0.42715(14) 0.9346(3) 0.62872(11) 0.042 Uiso 1 calc R
C4C C -0.19454(9) 1.4737(2) 0.71908(7) 0.0361(5) Uani 1 d .
H4C1 H -0.23406(9) 1.4721(2) 0.72574(7) 0.043 Uiso 1 calc R
H4C2 H -0.20137(9) 1.5079(2) 0.69027(7) 0.043 Uiso 1 calc R
C4A C 0.44632(14) 0.5095(3) 0.35339(11) 0.0368(8) Uani 1 d .
H4A1 H 0.43816(14) 0.5828(3) 0.36520(11) 0.044 Uiso 1 calc R
H4A2 H 0.41950(14) 0.5040(3) 0.32358(11) 0.044 Uiso 1 calc R
C5D C -0.50523(14) 0.9968(4) 0.64160(11) 0.0368(8) Uani 1 d .
H5D1 H -0.53087(14) 0.9985(4) 0.61138(11) 0.044 Uiso 1 calc R
H5D2 H -0.51540(14) 1.0640(4) 0.65626(11) 0.044 Uiso 1 calc R
C5B C 0.13597(13) -0.0165(3) 0.23696(9) 0.0412(8) Uani 1 d .
H5B1 H 0.16991(13) -0.0709(3) 0.24120(9) 0.049 Uiso 1 calc R
H5B2 H 0.11821(13) -0.0059(3) 0.20563(9) 0.049 Uiso 1 calc R
C5A C 0.51344(15) 0.5075(4) 0.35222(11) 0.0390(9) Uani 1 d .
H5A1 H 0.52215(15) 0.4333(4) 0.34137(11) 0.047 Uiso 1 calc R
H5A2 H 0.54035(15) 0.5161(4) 0.38188(11) 0.047 Uiso 1 calc R
C5C C -0.14943(13) 1.5489(3) 0.75283(9) 0.0411(8) Uani 1 d .
H5C1 H -0.16964(13) 1.6212(3) 0.75543(9) 0.049 Uiso 1 calc R
H5C2 H -0.13955(13) 1.5110(3) 0.78115(9) 0.049 Uiso 1 calc R
C6D C -0.5208(2) 0.8895(4) 0.66362(11) 0.0562(10) Uani 1 d .
H6D1 H -0.5086(7) 0.8225(4) 0.6505(4) 0.084 Uiso 1 calc R
H6D2 H -0.5647(2) 0.8869(8) 0.6600(5) 0.084 Uiso 1 calc R
H6D3 H -0.4990(6) 0.8913(8) 0.69432(14) 0.084 Uiso 1 calc R
C6B C 0.0864(2) -0.0679(4) 0.25601(13) 0.0461(11) Uani 1 d .
H6B1 H 0.1043(2) -0.0838(13) 0.2866(2) 0.069 Uiso 1 calc R
H6B2 H 0.0709(5) -0.1380(8) 0.2409(4) 0.069 Uiso 1 calc R
H6B3 H 0.0529(4) -0.0141(6) 0.2525(5) 0.069 Uiso 1 calc R
C6C C -0.0892(2) 1.5740(4) 0.74137(13) 0.0495(11) Uani 1 d .
H6C1 H -0.0667(4) 1.5036(4) 0.7417(5) 0.074 Uiso 1 calc R
H6C2 H -0.0643(4) 1.6264(12) 0.7625(3) 0.074 Uiso 1 calc R
H6C3 H -0.0986(2) 1.6077(14) 0.7127(3) 0.074 Uiso 1 calc R
C6A C 0.5286(2) 0.6017(4) 0.32351(11) 0.0583(10) Uani 1 d .
H6A1 H 0.5031(6) 0.5925(9) 0.2939(2) 0.087 Uiso 1 calc R
H6A2 H 0.5715(2) 0.5964(9) 0.3242(4) 0.087 Uiso 1 calc R
H6A3 H 0.5209(7) 0.6756(4) 0.3344(3) 0.087 Uiso 1 calc R
C11 C 0.24202(14) 0.3716(3) 0.41364(10) 0.0261(8) Uani 1 d .
C12 C 0.17806(13) 0.3550(3) 0.40528(10) 0.0305(8) Uani 1 d .
H12 H 0.15949(13) 0.2921(3) 0.38859(10) 0.037 Uiso 1 calc R
C13 C 0.14202(15) 0.4292(3) 0.42112(11) 0.0321(9) Uani 1 d .
H13 H 0.09969(15) 0.4148(3) 0.41486(11) 0.039 Uiso 1 calc R
C14 C 0.16674(15) 0.5257(3) 0.44630(10) 0.0259(8) Uani 1 d .
C15 C 0.23009(14) 0.5431(3) 0.45397(10) 0.0267(7) Uani 1 d .
H15 H 0.24819(14) 0.6069(3) 0.47028(10) 0.032 Uiso 1 calc R
C16 C 0.26740(14) 0.4697(3) 0.43841(10) 0.0269(7) Uani 1 d .
H16 H 0.30958(14) 0.4851(3) 0.44432(10) 0.032 Uiso 1 calc R
C21 C 0.03508(15) 0.6780(3) 0.48166(11) 0.0255(9) Uani 1 d .
C22 C -0.02448(14) 0.6485(3) 0.48343(10) 0.0259(9) Uani 1 d .
H22 H -0.04148(14) 0.5785(3) 0.47179(10) 0.031 Uiso 1 calc R
C23 C -0.05883(15) 0.7214(3) 0.50219(10) 0.0271(9) Uani 1 d .
H23 H -0.09808(15) 0.6986(3) 0.50319(10) 0.033 Uiso 1 calc R
C24 C -0.03582(15) 0.8275(3) 0.51949(11) 0.0264(9) Uani 1 d .
C25 C 0.02374(14) 0.8569(3) 0.51755(10) 0.0256(8) Uani 1 d .
H25 H 0.04084(14) 0.9267(3) 0.52931(10) 0.031 Uiso 1 calc R
C26 C 0.05783(15) 0.7849(3) 0.49865(11) 0.0273(9) Uani 1 d .
H26 H 0.09678(15) 0.8084(3) 0.49723(11) 0.033 Uiso 1 calc R
C31 C -0.16401(14) 0.9859(3) 0.55686(10) 0.0248(8) Uani 1 d .
C32 C -0.13532(15) 1.0701(3) 0.58719(11) 0.0317(8) Uani 1 d .
H32 H -0.09221(15) 1.0734(3) 0.59642(11) 0.038 Uiso 1 calc R
C33 C -0.16847(14) 1.1481(3) 0.60387(11) 0.0320(8) Uani 1 d .
H33 H -0.14724(14) 1.2020(3) 0.62427(11) 0.038 Uiso 1 calc R
C34 C -0.23333(14) 1.1487(3) 0.59096(10) 0.0241(7) Uani 1 d .
C35 C -0.26269(14) 1.0637(3) 0.56080(10) 0.0276(8) Uani 1 d .
H35 H -0.30580(14) 1.0602(3) 0.55150(10) 0.033 Uiso 1 calc R
C36 C -0.22843(14) 0.9850(3) 0.54471(10) 0.0271(7) Uani 1 d .
H36 H -0.24937(14) 0.9294(3) 0.52500(10) 0.033 Uiso 1 calc R
C1E C 0.26331(13) 0.5597(3) 0.13855(9) 0.0318(7) Uani 1 d .
H1E1 H 0.23612(13) 0.6257(3) 0.13610(9) 0.038 Uiso 1 calc R
H1E2 H 0.30042(13) 0.5855(3) 0.13156(9) 0.038 Uiso 1 calc R
C1F C 0.16573(13) 0.4613(3) 0.09835(10) 0.0321(8) Uani 1 d .
H1F1 H 0.14691(13) 0.4487(3) 0.06724(10) 0.039 Uiso 1 calc R
H1F2 H 0.14889(13) 0.5323(3) 0.10619(10) 0.039 Uiso 1 calc R
C2F C 0.14742(14) 0.3639(3) 0.12338(11) 0.0323(8) Uani 1 d .
H2F1 H 0.16927(14) 0.3727(3) 0.15425(11) 0.039 Uiso 1 calc R
H2F2 H 0.16095(14) 0.2921(3) 0.11355(11) 0.039 Uiso 1 calc R
C2E C 0.28165(14) 0.5187(3) 0.18586(9) 0.0323(7) Uani 1 d .
H2E1 H 0.29982(14) 0.4427(3) 0.18726(9) 0.039 Uiso 1 calc R
H2E2 H 0.24460(14) 0.5124(3) 0.19559(9) 0.039 Uiso 1 calc R
N3 N 0.23246(11) 0.4753(3) 0.10612(8) 0.0286(6) Uani 1 d .
C3F C 0.07775(14) 0.3558(3) 0.11844(11) 0.0339(8) Uani 1 d .
H3F1 H 0.05542(14) 0.3514(3) 0.08751(11) 0.041 Uiso 1 calc R
H3F2 H 0.06447(14) 0.4252(3) 0.13014(11) 0.041 Uiso 1 calc R
C3E C 0.32777(10) 0.5984(2) 0.21713(7) 0.0361(5) Uani 1 d .
H3E1 H 0.33768(10) 0.5661(2) 0.24645(7) 0.043 Uiso 1 calc R
H3E2 H 0.36580(10) 0.6003(2) 0.20846(7) 0.043 Uiso 1 calc R
C4E C 0.30503(9) 0.7209(2) 0.21867(7) 0.0365(5) Uani 1 d .
H4E1 H 0.26568(9) 0.7189(2) 0.22557(7) 0.044 Uiso 1 calc R
H4E2 H 0.29774(9) 0.7551(2) 0.18982(7) 0.044 Uiso 1 calc R
C4F C 0.06098(15) 0.2509(4) 0.14216(11) 0.0381(8) Uani 1 d .
H4F1 H 0.07103(15) 0.1817(4) 0.12855(11) 0.046 Uiso 1 calc R
H4F2 H 0.08664(15) 0.2517(4) 0.17238(11) 0.046 Uiso 1 calc R
C5 C 0.36990(14) 0.1517(3) 0.03666(10) 0.0264(8) Uani 1 d .
H5 H 0.34761(14) 0.0893(3) 0.02187(10) 0.032 Uiso 1 calc R
C5F C -0.00615(14) 0.2449(4) 0.14189(11) 0.0382(9) Uani 1 d .
H5F1 H -0.01605(14) 0.3123(4) 0.15657(11) 0.046 Uiso 1 calc R
H5F2 H -0.03214(14) 0.2463(4) 0.11176(11) 0.046 Uiso 1 calc R
C5E C 0.35010(13) 0.7973(3) 0.25222(9) 0.0403(8) Uani 1 d .
H5E1 H 0.32962(13) 0.8693(3) 0.25473(9) 0.048 Uiso 1 calc R
H5E2 H 0.36031(13) 0.7598(3) 0.28063(9) 0.048 Uiso 1 calc R
C6 C 0.43034(15) 0.1562(3) 0.03868(11) 0.0285(9) Uani 1 d .
H6 H 0.45279(15) 0.2177(3) 0.05400(11) 0.034 Uiso 1 calc R
C6F C -0.0209(2) 0.1389(4) 0.16405(11) 0.0559(10) Uani 1 d .
H6F1 H -0.0083(7) 0.0720(4) 0.1511(4) 0.084 Uiso 1 calc R
H6F2 H -0.0647(2) 0.1356(8) 0.1605(5) 0.084 Uiso 1 calc R
H6F3 H 0.0010(6) 0.1415(8) 0.19473(14) 0.084 Uiso 1 calc R
C6E C 0.4091(2) 0.8226(4) 0.24074(13) 0.0497(11) Uani 1 d .
H6E1 H 0.4322(4) 0.7527(4) 0.2416(5) 0.074 Uiso 1 calc R
H6E2 H 0.4335(4) 0.8765(12) 0.2615(4) 0.074 Uiso 1 calc R
H6E3 H 0.3994(2) 0.8549(14) 0.2118(3) 0.074 Uiso 1 calc R
C41 C 0.26572(15) 0.3952(3) 0.09015(10) 0.0268(8) Uani 1 d .
C42 C 0.33160(14) 0.3948(3) 0.10334(10) 0.0323(8) Uani 1 d .
H42 H 0.35298(14) 0.4478(3) 0.12404(10) 0.039 Uiso 1 calc R
C43 C 0.36443(15) 0.3167(3) 0.08586(11) 0.0321(8) Uani 1 d .
H43 H 0.40755(15) 0.3194(3) 0.09500(11) 0.038 Uiso 1 calc R
C44 C 0.3355(2) 0.2341(3) 0.05513(10) 0.0263(8) Uani 1 d .
C45 C 0.27043(13) 0.2336(3) 0.04251(10) 0.0268(7) Uani 1 d .
H45 H 0.24926(13) 0.1802(3) 0.02188(10) 0.032 Uiso 1 calc R
C46 C 0.23708(14) 0.3103(3) 0.05993(10) 0.0269(7) Uani 1 d .
H46 H 0.19400(14) 0.3054(3) 0.05130(10) 0.032 Uiso 1 calc R
C51 C 0.46462(14) 0.0749(3) 0.01947(10) 0.0244(9) Uani 1 d .
C52 C 0.52486(14) 0.1030(3) 0.01741(10) 0.0276(9) Uani 1 d .
H52 H 0.54217(14) 0.1726(3) 0.02925(10) 0.033 Uiso 1 calc R
C53 C 0.44106(14) -0.0318(3) 0.00136(11) 0.0265(9) Uani 1 d .
H53 H 0.40171(14) -0.0546(3) 0.00211(11) 0.032 Uiso 1 calc R
C1H C 0.24620(12) 1.0598(3) 0.12552(9) 0.0298(7) Uani 1 d .
H1H1 H 0.21332(12) 1.1164(3) 0.12131(9) 0.036 Uiso 1 calc R
H1H2 H 0.27704(12) 1.0908(3) 0.11260(9) 0.036 Uiso 1 calc R
C1G C 0.15484(13) 0.9350(3) 0.09457(10) 0.0312(8) Uani 1 d .
H1G1 H 0.13716(13) 0.9108(3) 0.06439(10) 0.037 Uiso 1 calc R
H1G2 H 0.13480(13) 1.0065(3) 0.09844(10) 0.037 Uiso 1 calc R
C2H C 0.27622(14) 1.0462(2) 0.17457(9) 0.0303(7) Uani 1 d .
H2H1 H 0.24586(14) 1.0166(2) 0.18824(9) 0.036 Uiso 1 calc R
H2H2 H 0.30989(14) 0.9910(2) 0.17949(9) 0.036 Uiso 1 calc R
C2G C 0.13949(14) 0.8454(3) 0.12423(11) 0.0339(8) Uani 1 d .
H2G1 H 0.16139(14) 0.8636(3) 0.15444(11) 0.041 Uiso 1 calc R
H2G2 H 0.15405(14) 0.7710(3) 0.11749(11) 0.041 Uiso 1 calc R
C3H C 0.30120(9) 1.1604(2) 0.19551(7) 0.0333(5) Uani 1 d .
H3H1 H 0.26656(9) 1.2120(2) 0.19335(7) 0.040 Uiso 1 calc R
H3H2 H 0.32705(9) 1.1942(2) 0.17900(7) 0.040 Uiso 1 calc R
C3G C 0.06976(14) 0.8377(3) 0.11956(11) 0.0316(8) Uani 1 d .
H3G1 H 0.05589(14) 0.9105(3) 0.12827(11) 0.038 Uiso 1 calc R
H3G2 H 0.04768(14) 0.8250(3) 0.08894(11) 0.038 Uiso 1 calc R
N4 N 0.22036(11) 0.9573(3) 0.10150(9) 0.0296(6) Uani 1 d .
C4H C 0.33890(10) 1.1513(2) 0.24344(7) 0.0377(6) Uani 1 d .
H4H1 H 0.37317(10) 1.0987(2) 0.24567(7) 0.045 Uiso 1 calc R
H4H2 H 0.31285(10) 1.1187(2) 0.26004(7) 0.045 Uiso 1 calc R
C4G C 0.05297(14) 0.7415(3) 0.14705(11) 0.0361(8) Uani 1 d .
H4G1 H 0.06167(14) 0.6680(3) 0.13563(11) 0.043 Uiso 1 calc R
H4G2 H 0.07940(14) 0.7480(3) 0.17695(11) 0.043 Uiso 1 calc R
C5G C -0.01404(14) 0.7427(4) 0.14770(11) 0.0380(9) Uani 1 d .
H5G1 H -0.02326(14) 0.8169(4) 0.15834(11) 0.046 Uiso 1 calc R
H5G2 H -0.04061(14) 0.7334(4) 0.11797(11) 0.046 Uiso 1 calc R
C5H C 0.36490(13) 1.2664(3) 0.26426(9) 0.0427(8) Uani 1 d .
H5H1 H 0.33094(13) 1.3206(3) 0.26032(9) 0.051 Uiso 1 calc R
H5H2 H 0.38290(13) 1.2552(3) 0.29553(9) 0.051 Uiso 1 calc R
C6H C 0.4133(2) 1.3178(4) 0.24549(13) 0.0481(11) Uani 1 d .
H6H1 H 0.4468(4) 1.2642(6) 0.2487(5) 0.072 Uiso 1 calc R
H6H2 H 0.4288(6) 1.3876(8) 0.2608(4) 0.072 Uiso 1 calc R
H6H3 H 0.3952(2) 1.3343(14) 0.2149(2) 0.072 Uiso 1 calc R
C6G C -0.0287(2) 0.6498(4) 0.17605(12) 0.0586(10) Uani 1 d .
H6G1 H -0.0198(7) 0.5761(4) 0.1657(3) 0.088 Uiso 1 calc R
H6G2 H -0.0718(2) 0.6536(10) 0.1748(4) 0.088 Uiso 1 calc R
H6G3 H -0.0038(6) 0.6603(9) 0.20579(15) 0.088 Uiso 1 calc R
C7 C 0.36948(14) 0.6419(3) 0.03906(10) 0.0263(8) Uani 1 d .
H7 H 0.35039(14) 0.5724(3) 0.02878(10) 0.032 Uiso 1 calc R
C8 C 0.42771(15) 0.6550(3) 0.03681(11) 0.0293(9) Uani 1 d .
H8 H 0.44758(15) 0.7231(3) 0.04811(11) 0.035 Uiso 1 calc R
C61 C 0.25664(14) 0.8809(3) 0.08664(10) 0.0260(8) Uani 1 d .
C62 C 0.32128(14) 0.8979(3) 0.09501(10) 0.0325(8) Uani 1 d .
H62 H 0.33983(14) 0.9615(3) 0.11123(10) 0.039 Uiso 1 calc R
C63 C 0.35741(15) 0.8218(3) 0.07952(11) 0.0327(9) Uani 1 d .
H63 H 0.39963(15) 0.8365(3) 0.08516(11) 0.039 Uiso 1 calc R
C64 C 0.33253(15) 0.7235(3) 0.05567(10) 0.0261(8) Uani 1 d .
C65 C 0.26858(13) 0.7067(3) 0.04786(10) 0.0265(7) Uani 1 d .
H65 H 0.25009(13) 0.6426(3) 0.03189(10) 0.032 Uiso 1 calc R
C66 C 0.23244(14) 0.7819(3) 0.06309(10) 0.0257(7) Uani 1 d .
H66 H 0.19031(14) 0.7664(3) 0.05753(10) 0.031 Uiso 1 calc R
C71 C 0.46333(14) 0.5742(3) 0.01858(10) 0.0255(9) Uani 1 d .
C72 C 0.52323(15) 0.6044(3) 0.01668(10) 0.0289(9) Uani 1 d .
H72 H 0.53939(15) 0.6752(3) 0.02791(10) 0.035 Uiso 1 calc R
C73 C 0.44116(14) 0.4663(3) 0.00103(11) 0.0289(9) Uani 1 d .
H73 H 0.40183(14) 0.4423(3) 0.00141(11) 0.035 Uiso 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
