#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$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_details
'w=1/[σ²(Fo²)+(0.1282P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_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)
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1282P)^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^)+(0.1282P)^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_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C64 H42.50 Cu1.50 N4 O9'
_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_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'
