#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100920.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_1100920
_chemical_formula_sum            'C64 H42.5 Cu1.5 N4 O9'
_chemical_formula_weight         1106.83
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.543(8)
_cell_length_b                   13.226(6)
_cell_length_c                   31.171(13)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     10977.9(75)
_diffrn_ambient_temperature      213
_diffrn_measurement_device       ?
_diffrn_measurement_method       ?
_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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12907
_diffrn_reflns_theta_max         23.46
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.25
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.268
_refine_ls_goodness_of_fit_obs   1.490
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         7560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.284
_refine_ls_restrained_S_obs      1.490
_refine_ls_R_factor_all          0.1743
_refine_ls_R_factor_obs          0.0973
_refine_ls_shift/esd_max         -1.322
_refine_ls_shift/esd_mean        0.098
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.1282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.2917
_refine_ls_wR_factor_obs         0.2448
_reflns_number_observed          4177
_reflns_number_total             7564
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  C2/c
_[local]_cod_chemical_formula_sum_orig 'C64 H42.50 Cu1.50 N4 O9'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               1100920
loop_
_symmetry_equiv_pos_as_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'
'-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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0581(7) 0.0923(10) 0.1146(11) -0.0274(8) 0.0275(7) 0.0282(7)
Cu2 0.0646(14) 0.077(2) 0.081(2) -0.0015(13) 0.0210(12) -0.0090(13)
O1 0.039(3) 0.057(3) 0.063(3) -0.008(3) 0.023(3) -0.012(3)
O2 0.051(3) 0.068(4) 0.064(4) -0.001(3) 0.025(3) 0.003(3)
O4 0.030(3) 0.087(4) 0.042(3) 0.000(3) 0.010(2) -0.007(3)
O5 0.044(3) 0.049(3) 0.048(3) -0.001(2) 0.004(3) -0.009(3)
O6 0.053(3) 0.043(3) 0.051(3) 0.005(2) 0.006(3) -0.009(3)
O7 0.047(3) 0.046(3) 0.051(3) 0.003(3) -0.001(3) -0.012(3)
N3 0.044(4) 0.071(5) 0.048(4) -0.004(3) 0.008(3) -0.001(4)
N4 0.056(4) 0.052(5) 0.075(5) -0.003(4) 0.015(4) 0.013(4)
C1 0.060(8) 0.308(23) 0.174(15) -0.137(16) -0.024(9) 0.042(11)
C2 0.115(14) 0.255(19) 0.137(12) -0.133(13) -0.023(11) 0.033(14)
C3 0.128(12) 0.205(16) 0.075(8) -0.060(9) 0.015(8) 0.036(12)
C4 0.083(7) 0.104(8) 0.066(7) -0.011(6) 0.023(6) 0.015(6)
C5 0.049(5) 0.081(6) 0.052(5) -0.012(5) 0.010(4) 0.019(5)
C6 0.049(5) 0.052(5) 0.053(5) 0.001(4) 0.023(4) 0.020(4)
C7 0.051(5) 0.066(6) 0.051(5) 0.005(4) 0.014(4) 0.016(4)
C8 0.054(5) 0.071(6) 0.077(7) 0.010(5) 0.005(5) 0.010(5)
C9 0.095(8) 0.072(6) 0.057(6) -0.001(5) 0.007(6) 0.016(6)
C10 0.079(7) 0.073(6) 0.063(6) 0.002(5) 0.022(5) 0.022(5)
C11 0.049(6) 0.114(10) 0.072(7) 0.014(6) 0.004(5) -0.013(6)
C12 0.089(8) 0.072(8) 0.088(8) 0.002(6) -0.008(7) -0.028(7)
C13 0.113(10) 0.049(7) 0.098(8) -0.006(6) -0.005(8) 0.005(7)
C14 0.066(6) 0.057(6) 0.064(6) -0.007(5) 0.000(5) 0.018(5)
C15 0.052(5) 0.056(5) 0.031(4) -0.003(4) -0.001(4) 0.012(4)
C16 0.043(5) 0.059(5) 0.037(4) 0.000(4) 0.012(4) 0.013(4)
C17 0.055(6) 0.071(6) 0.058(5) 0.011(5) 0.013(4) 0.006(5)
C18 0.057(6) 0.150(12) 0.068(7) 0.020(7) 0.010(5) 0.004(8)
C19 0.086(9) 0.091(9) 0.104(9) 0.021(7) 0.024(7) -0.012(7)
C200 0.089(9) 0.061(7) 0.107(9) 0.006(6) 0.014(7) 0.009(6)
C20 0.046(5) 0.062(5) 0.035(4) 0.004(4) 0.011(4) -0.004(4)
C21 0.035(4) 0.083(6) 0.039(4) -0.002(4) 0.003(4) -0.012(5)
C22 0.039(4) 0.074(6) 0.041(5) -0.005(4) 0.015(4) 0.003(4)
C23 0.049(5) 0.094(7) 0.059(6) -0.007(5) 0.010(5) 0.014(5)
C28 0.066(7) 0.137(11) 0.073(7) -0.004(7) 0.024(6) 0.043(7)
C24 0.047(6) 0.140(11) 0.064(6) 0.002(7) 0.022(5) 0.014(7)
C25 0.043(5) 0.125(9) 0.050(5) 0.002(5) 0.016(4) 0.008(6)
C26 0.030(4) 0.111(8) 0.031(4) 0.001(5) 0.006(3) -0.004(5)
C27 0.039(5) 0.073(6) 0.037(4) -0.004(4) 0.005(4) -0.012(4)
C29 0.050(5) 0.090(8) 0.092(7) 0.000(6) 0.020(5) -0.009(5)
C30 0.087(8) 0.071(7) 0.106(8) -0.001(6) 0.017(7) -0.025(6)
C31 0.070(7) 0.084(8) 0.087(7) -0.012(6) 0.022(6) -0.018(6)
C32 0.084(7) 0.076(7) 0.106(8) -0.017(6) 0.047(7) -0.011(6)
C33 0.072(6) 0.058(6) 0.080(6) -0.003(5) 0.033(5) -0.011(5)
C34 0.044(5) 0.066(6) 0.043(4) -0.005(4) 0.008(4) -0.018(4)
C35 0.037(4) 0.031(4) 0.053(5) -0.003(4) 0.013(4) 0.001(3)
C36 0.046(4) 0.035(4) 0.049(5) 0.007(4) 0.011(4) 0.004(4)
C37 0.043(4) 0.040(4) 0.046(5) -0.002(4) -0.002(4) -0.002(4)
C38 0.070(6) 0.046(5) 0.063(6) 0.003(4) -0.004(5) -0.007(5)
C39 0.080(7) 0.058(6) 0.064(6) 0.012(5) -0.018(5) -0.002(5)
C40 0.059(6) 0.061(6) 0.082(7) -0.005(5) -0.026(5) -0.009(5)
C41 0.048(5) 0.052(5) 0.067(6) -0.001(5) -0.005(4) -0.011(4)
C42 0.052(5) 0.039(4) 0.051(5) 0.002(4) 0.002(4) 0.000(4)
C43 0.042(4) 0.049(5) 0.046(5) -0.006(4) 0.012(4) 0.004(4)
C44 0.053(5) 0.055(5) 0.045(5) -0.001(4) 0.016(4) -0.012(4)
C45 0.089(7) 0.070(6) 0.057(6) 0.014(5) 0.022(5) -0.017(6)
C46 0.095(7) 0.076(7) 0.049(5) 0.020(5) 0.025(5) 0.000(6)
C47 0.066(6) 0.060(6) 0.053(5) -0.001(4) 0.008(5) 0.004(5)
C48 0.052(5) 0.041(4) 0.056(5) 0.009(4) 0.013(4) 0.001(4)
C49 0.050(5) 0.044(4) 0.033(4) 0.000(3) 0.012(4) 0.009(4)
C54 0.119(10) 0.056(6) 0.127(10) 0.008(6) 0.077(8) 0.003(6)
C55 0.210(17) 0.029(6) 0.348(24) 0.059(9) 0.231(18) 0.055(8)
C56 0.092(9) 0.081(9) 0.200(15) 0.069(10) 0.055(10) 0.034(8)
C57 0.103(10) 0.070(8) 0.162(13) -0.010(8) 0.073(10) -0.002(7)
C58 0.103(11) 0.077(9) 0.219(19) 0.059(11) -0.018(12) -0.048(8)
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
_atom_site_disorder_group
Cu1 Cu 0.36432(5) 0.41084(10) 0.08910(5) 0.0873(5) Uani 1 d . .
Cu2 Cu 0.39330(9) 0.0902(2) 0.36215(8) 0.0738(7) Uani 0.50 d P .
O1 O 0.4131(2) 0.2302(4) 0.3437(2) 0.0513(13) Uani 1 d . .
O2 O 0.4580(2) 0.0536(4) 0.3397(2) 0.0591(15) Uani 1 d . .
O4 O 0.5191(2) 0.3132(5) 0.3049(2) 0.0528(14) Uani 1 d . .
O5 O 0.3760(2) -0.0588(4) 0.3727(2) 0.0483(13) Uani 1 d . .
O6 O 0.3401(2) 0.0515(4) 0.3005(2) 0.0505(13) Uani 1 d . .
O7 O 0.2785(2) -0.2276(4) 0.3107(2) 0.0501(13) Uani 1 d . .
N1 N 0.3427(5) 0.4692(10) 0.1430(4) 0.055(3) Uiso 0.60 d P 1
N1X N 0.3486(7) 0.5123(15) 0.1304(6) 0.055(5) Uiso 0.40 d P 2
N2 N 0.2899(3) 0.4216(5) 0.0625(2) 0.055(2) Uiso 1 d . .
N3 N 0.3855(2) 0.2621(5) 0.0944(2) 0.055(2) Uani 1 d . .
N4 N 0.4276(3) 0.4247(5) 0.0700(2) 0.061(2) Uani 1 d . .
C1 C 0.3738(5) 0.5139(15) 0.1773(5) 0.190(9) Uani 1 d . .
H1 H 0.4081(5) 0.5137(15) 0.1797(5) 0.103(9) Uiso 1 calc R 1
C2 C 0.3554(7) 0.5608(14) 0.2093(5) 0.179(8) Uani 1 d . .
H2 H 0.3773(7) 0.5768(14) 0.2365(5) 0.103(9) Uiso 1 calc R .
C3 C 0.3077(6) 0.5830(13) 0.2020(4) 0.138(6) Uani 1 d . .
H3 H 0.2956(6) 0.6173(13) 0.2232(4) 0.103(9) Uiso 1 calc R .
C4 C 0.2762(4) 0.5545(8) 0.1626(3) 0.084(3) Uani 1 d . .
H4 H 0.2421(4) 0.5696(8) 0.1563(3) 0.103(9) Uiso 1 calc R .
C5 C 0.2957(3) 0.5029(7) 0.1319(3) 0.061(2) Uani 1 d . .
C6 C 0.2650(3) 0.4672(6) 0.0889(3) 0.050(2) Uani 1 d . .
C7 C 0.2128(3) 0.4717(6) 0.0774(3) 0.056(2) Uani 1 d . .
H7 H 0.1959(3) 0.5041(6) 0.0957(3) 0.103(9) Uiso 1 calc R .
C8 C 0.1870(3) 0.4282(7) 0.0389(3) 0.069(3) Uani 1 d . .
H8 H 0.1522(3) 0.4331(7) 0.0307(3) 0.103(9) Uiso 1 calc R .
C9 C 0.2101(4) 0.3782(7) 0.0122(3) 0.077(3) Uani 1 d . .
H9 H 0.1921(4) 0.3454(7) -0.0133(3) 0.103(9) Uiso 1 calc R .
C10 C 0.2635(4) 0.3778(7) 0.0250(3) 0.071(3) Uani 1 d . .
H10 H 0.2807(4) 0.3461(7) 0.0067(3) 0.103(9) Uiso 1 calc R .
C11 C 0.3602(4) 0.1806(9) 0.1037(3) 0.080(3) Uani 1 d . .
H11 H 0.3319(4) 0.1923(9) 0.1141(3) 0.103(9) Uiso 1 calc R .
C12 C 0.3737(5) 0.0805(9) 0.0987(4) 0.088(3) Uani 1 d . .
H12 H 0.3557(5) 0.0267(9) 0.1063(4) 0.103(9) Uiso 1 calc R .
C13 C 0.4149(5) 0.0653(8) 0.0822(4) 0.092(4) Uani 1 d . .
H13 H 0.4244(5) -0.0002(8) 0.0771(4) 0.103(9) Uiso 1 calc R .
C14 C 0.4419(4) 0.1450(7) 0.0731(3) 0.066(3) Uani 1 d . .
H14 H 0.4703(4) 0.1342(7) 0.0627(3) 0.103(9) Uiso 1 calc R .
C15 C 0.4263(3) 0.2445(6) 0.0796(2) 0.049(2) Uani 1 d . .
C16 C 0.4527(3) 0.3374(6) 0.0709(2) 0.046(2) Uani 1 d . .
C17 C 0.5005(3) 0.3350(7) 0.0651(3) 0.061(2) Uani 1 d . .
H17 H 0.5178(3) 0.2743(7) 0.0660(3) 0.103(9) Uiso 1 calc R .
C18 C 0.5217(4) 0.4233(11) 0.0580(3) 0.093(4) Uani 1 d . .
H18 H 0.5538(4) 0.4232(11) 0.0535(3) 0.103(9) Uiso 1 calc R .
C19 C 0.4960(5) 0.5157(10) 0.0572(4) 0.094(3) Uani 1 d . .
H19 H 0.5104(5) 0.5770(10) 0.0524(4) 0.103(9) Uiso 1 calc R .
C200 C 0.4503(5) 0.5106(8) 0.0637(4) 0.088(3) Uani 1 d . .
H200 H 0.4329(5) 0.5709(8) 0.0638(4) 0.103(9) Uiso 1 calc R .
C20 C 0.4536(3) 0.2309(6) 0.3308(2) 0.047(2) Uani 1 d . .
C21 C 0.4769(3) 0.1329(7) 0.3274(2) 0.054(2) Uani 1 d . .
C22 C 0.5203(3) 0.1285(7) 0.3094(2) 0.050(2) Uani 1 d . .
C23 C 0.5431(3) 0.0369(8) 0.3025(3) 0.068(3) Uani 1 d . .
H23 H 0.5303(3) -0.0244(8) 0.3094(3) 0.089(17) Uiso 1 calc R .
C28 C 0.5847(4) 0.0389(11) 0.2853(3) 0.091(4) Uani 1 d . .
H28 H 0.6000(4) -0.0209(11) 0.2801(3) 0.089(17) Uiso 1 calc R .
C24 C 0.6035(4) 0.1334(10) 0.2757(3) 0.082(3) Uani 1 d . .
H24 H 0.6313(4) 0.1347(10) 0.2640(3) 0.089(17) Uiso 1 calc R .
C25 C 0.5822(3) 0.2228(9) 0.2830(3) 0.072(3) Uani 1 d . .
H25 H 0.5956(3) 0.2840(9) 0.2769(3) 0.089(17) Uiso 1 calc R .
C26 C 0.5401(3) 0.2203(8) 0.2997(2) 0.058(2) Uani 1 d . .
C27 C 0.4763(3) 0.3210(7) 0.3190(2) 0.050(2) Uani 1 d . .
C29 C 0.4839(4) 0.5060(8) 0.3060(3) 0.077(3) Uani 1 d . .
H29 H 0.5111(4) 0.4930(8) 0.2942(3) 0.114(18) Uiso 1 calc R .
C30 C 0.4688(4) 0.6081(8) 0.3089(4) 0.089(3) Uani 1 d . .
H30 H 0.4868(4) 0.6594(8) 0.2995(4) 0.114(18) Uiso 1 calc R .
C31 C 0.4284(4) 0.6335(9) 0.3253(3) 0.080(3) Uani 1 d . .
H31 H 0.4182(4) 0.6999(9) 0.3274(3) 0.114(18) Uiso 1 calc R .
C32 C 0.4040(4) 0.5509(8) 0.3385(4) 0.085(3) Uani 1 d . .
H32 H 0.3760(4) 0.5636(8) 0.3491(4) 0.114(18) Uiso 1 calc R .
C33 C 0.4192(4) 0.4500(7) 0.3366(3) 0.067(2) Uani 1 d . .
H33 H 0.4015(4) 0.3996(7) 0.3469(3) 0.114(18) Uiso 1 calc R .
C34 C 0.4590(3) 0.4225(7) 0.3203(2) 0.052(2) Uani 1 d . .
C35 C 0.3403(3) -0.0990(5) 0.3413(2) 0.040(2) Uani 1 d . .
C36 C 0.3220(3) -0.0377(6) 0.3016(2) 0.043(2) Uani 1 d . .
C37 C 0.2834(3) -0.0801(5) 0.2656(2) 0.045(2) Uani 1 d . .
C38 C 0.2634(3) -0.0297(6) 0.2257(3) 0.064(2) Uani 1 d . .
H38 H 0.2758(3) 0.0335(6) 0.2208(3) 0.088(15) Uiso 1 calc R .
C39 C 0.2260(4) -0.0724(7) 0.1940(3) 0.074(3) Uani 1 d . .
H39 H 0.2129(4) -0.0387(7) 0.1674(3) 0.088(15) Uiso 1 calc R .
C40 C 0.2072(4) -0.1669(7) 0.2013(3) 0.075(3) Uani 1 d . .
H40 H 0.1825(4) -0.1967(7) 0.1789(3) 0.088(15) Uiso 1 calc R .
C41 C 0.2239(3) -0.2162(6) 0.2402(3) 0.059(2) Uani 1 d . .
H41 H 0.2099(3) -0.2775(6) 0.2454(3) 0.088(15) Uiso 1 calc R .
C42 C 0.2625(3) -0.1730(6) 0.2720(3) 0.050(2) Uani 1 d . .
C43 C 0.3174(3) -0.1913(6) 0.3448(2) 0.046(2) Uani 1 d . .
C44 C 0.2945(3) -0.3426(6) 0.3849(3) 0.051(2) Uani 1 d . .
H44 H 0.2646(3) -0.3484(6) 0.3630(3) 0.063(11) Uiso 1 calc R .
C45 C 0.3051(4) -0.4121(7) 0.4189(3) 0.071(3) Uani 1 d . .
H45 H 0.2829(4) -0.4647(7) 0.4196(3) 0.063(11) Uiso 1 calc R .
C46 C 0.3488(4) -0.4027(7) 0.4520(3) 0.072(3) Uani 1 d . .
H46 H 0.3560(4) -0.4481(7) 0.4755(3) 0.063(11) Uiso 1 calc R .
C47 C 0.3819(4) -0.3254(7) 0.4501(3) 0.061(2) Uani 1 d . .
H47 H 0.4116(4) -0.3200(7) 0.4724(3) 0.063(11) Uiso 1 calc R .
C48 C 0.3722(3) -0.2564(6) 0.4160(3) 0.050(2) Uani 1 d . .
H48 H 0.3951(3) -0.2052(6) 0.4152(3) 0.063(11) Uiso 1 calc R .
C49 C 0.3273(3) -0.2639(5) 0.3823(2) 0.042(2) Uani 1 d . .
O8 O 0.3284(5) 0.1678(8) 0.3734(4) 0.052(3) Uiso 0.50 d P 1
O9 O 0.4157(5) 0.1259(10) 0.4293(5) 0.061(3) Uiso 0.50 d P 1
O10 O 0.3520(5) 0.2755(9) 0.4964(4) 0.043(3) Uiso 0.50 d P 1
C50 C 0.3399(6) 0.1986(12) 0.4139(5) 0.048(4) Uiso 0.50 d P 1
C51 C 0.3748(3) 0.1816(7) 0.4395(3) 0.000(2) Uiso 0.50 d P 1
C52 C 0.3902(7) 0.2150(14) 0.4862(6) 0.064(5) Uiso 0.50 d P 1
C53 C 0.3080(5) 0.2993(10) 0.4655(4) 0.023(3) Uiso 0.50 d P 1
C59 C 0.4734 0.1357 0.5239 0.037(4) Uiso 0.50 d P 1
H59 H 0.4761 0.1128 0.4964 0.044(17) Uiso 0.50 calc PR 1
C61 C 0.5029(9) 0.1505(15) 0.5994(9) 0.073(6) Uiso 0.50 d P 1
H61 H 0.5257(9) 0.1401(15) 0.6267(9) 0.044(17) Uiso 0.50 calc PR 1
C60 C 0.5122(6) 0.1102(11) 0.5600(5) 0.037(4) Uiso 0.50 d P 1
H60 H 0.5402(6) 0.0722(11) 0.5588(5) 0.044(17) Uiso 0.50 calc PR 1
C62 C 0.4671(5) 0.1958(9) 0.5972(4) 0.100(4) Uiso 0.50 d P 1
H62 H 0.4672(5) 0.2215(9) 0.6250(4) 0.044(17) Uiso 0.50 calc PR 1
C63 C 0.4273(4) 0.2222(7) 0.5690(3) 0.074(3) Uiso 0.50 d P 1
H63 H 0.4001(4) 0.2553(7) 0.5753(3) 0.044(17) Uiso 0.50 calc PR 1
C64 C 0.4312(6) 0.1917(11) 0.5243(5) 0.032(4) Uiso 0.50 d P 1
O8X O 0.3483(5) 0.1584(9) 0.3938(4) 0.050(3) Uiso 0.50 d P 2
O9X O 0.4391(4) 0.0952(8) 0.4306(3) 0.044(3) Uiso 0.50 d P 2
O10X O 0.3716(6) 0.2520(11) 0.5086(5) 0.065(4) Uiso 0.50 d P 2
C50X C 0.4162(6) 0.1437(11) 0.4533(6) 0.042(4) Uiso 0.50 d P 2
C51X C 0.4397(6) 0.1544(12) 0.5018(5) 0.048(4) Uiso 0.50 d P 2
C52X C 0.4104(10) 0.2122(15) 0.5264(7) 0.057(6) Uiso 0.50 d P 2
C53X C 0.3453(6) 0.2382(13) 0.4628(6) 0.057(4) Uiso 0.50 d P 2
C59X C 0.4833 0.1301 0.5325 0.154(14) Uiso 0.50 d P 2
H59X H 0.5063 0.0965 0.5203 0.019(15) Uiso 0.50 calc PR 2
C61X C 0.4994(9) 0.1439(17) 0.5750(9) 0.078(7) Uiso 0.50 d P 2
H61X H 0.5309(9) 0.1209(17) 0.5905(9) 0.019(15) Uiso 0.50 calc PR 2
C62X C 0.4671(5) 0.1958(9) 0.5972(4) 0.100(4) Uiso 0.50 d P 2
H62X H 0.4743(5) 0.2080(7) 0.6275(4) 0.019(15) Uiso 0.50 calc PR 2
C63X C 0.4273(4) 0.2222(7) 0.5690(3) 0.074(3) Uiso 0.50 d P 2
H63X H 0.4051(5) 0.2567(7) 0.5818(4) 0.019(15) Uiso 0.50 calc PR 2
C54 C 0.2768(5) 0.3501(7) 0.4832(4) 0.092(4) Uani 1 d . .
H54 H 0.2876(5) 0.3716(7) 0.5125(4) 0.152(30) Uiso 1 calc R 1
C55 C 0.2195(6) 0.3759(8) 0.4550(7) 0.167(9) Uani 1 d . .
H55 H 0.1948(6) 0.4101(8) 0.4648(7) 0.152(30) Uiso 1 calc R .
C56 C 0.2156(5) 0.3325(9) 0.4099(6) 0.121(5) Uani 1 d . .
H56 H 0.1856(5) 0.3396(9) 0.3881(6) 0.152(30) Uiso 1 calc R .
C57 C 0.2554(5) 0.2821(9) 0.3999(5) 0.105(4) Uani 1 d . .
H57 H 0.2539(5) 0.2565(9) 0.3718(5) 0.152(30) Uiso 1 calc R .
C58 C 0.2945(6) 0.2736(10) 0.4327(7) 0.144(7) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'