#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020069.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_4020069
loop_
_publ_author_name
'Hyuma Masu'
'Masaki Sakai'
'Keiki Kishikawa'
'Makoto Yamamoto'
'Kentaro Yamaguchi'
'Shigeo Kohmoto'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1423
_journal_page_last               1431
_journal_paper_doi               10.1021/jo048233m
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_formula_sum            'C52 H42 N2 O4.5'
_chemical_formula_weight         766.88
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.767(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.550(3)
_cell_length_b                   14.449(2)
_cell_length_c                   14.925(2)
_cell_measurement_reflns_used    1584
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.2505
_cell_measurement_theta_min      2.3065
_cell_volume                     4186.7(11)
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measurement_device_type  'Bruker Smart1000 CCD'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10206
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_correction_T_min  0.9697
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7910
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1770P)²+1.6814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2600
_refine_ls_wR_factor_ref         0.2954
_reflns_number_gt                5317
_reflns_number_total             7910
_reflns_threshold_expression     >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 
;
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C52 H42 N2 O4.50'
_cod_database_code               4020069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C48 C 0.5372(2) 0.7818(4) 0.5002(3) 0.0289(10) Uani 1 1 d . . .
C46 C 0.5714(2) 0.8677(4) 0.5018(3) 0.0318(11) Uani 1 1 d . . .
O4 O 0.6781(2) 0.8328(3) 0.4426(3) 0.0447(10) Uani 1 1 d . . .
C47 C 0.5359(3) 0.9515(4) 0.5011(3) 0.0332(11) Uani 1 1 d . . .
H47 H 0.5603 1.0084 0.5022 0.040 Uiso 1 1 calc R . .
C45 C 0.6486(3) 0.8723(4) 0.4997(3) 0.0364(12) Uani 1 1 d . . .
C49 C 0.5704(3) 0.6963(4) 0.5001(3) 0.0366(12) Uani 1 1 d . . .
H49 H 0.6190 0.6953 0.4993 0.044 Uiso 1 1 calc R . .
C33 C 0.6369(3) 0.7971(4) 0.6956(3) 0.0398(13) Uani 1 1 d . . .
H33 H 0.6780 0.7767 0.6735 0.048 Uiso 1 1 calc R . .
C50 C 0.5365(3) 0.6149(4) 0.5010(4) 0.0422(13) Uani 1 1 d . . .
H50 H 0.5611 0.5582 0.5031 0.051 Uiso 1 1 calc R . .
N2 N 0.6847(2) 0.9333(4) 0.5621(3) 0.0407(11) Uani 1 1 d . . .
C39 C 0.7477(3) 1.0187(4) 0.4510(4) 0.0401(13) Uani 1 1 d . . .
C26 C 0.5322(3) 1.0132(4) 0.7091(4) 0.0429(13) Uani 1 1 d . . .
H26 H 0.5607 1.0589 0.6867 0.051 Uiso 1 1 calc R . .
C30 C 0.5122(3) 0.8546(4) 0.7540(3) 0.0393(12) Uani 1 1 d . . .
C35 C 0.5556(3) 0.9216(4) 0.7178(3) 0.0349(12) Uani 1 1 d . . .
C34 C 0.6172(3) 0.8891(4) 0.6863(3) 0.0381(12) Uani 1 1 d . . .
O3 O 0.6878(2) 1.0220(3) 0.6888(3) 0.0531(11) Uani 1 1 d . . .
C32 C 0.5961(3) 0.7335(4) 0.7379(4) 0.0477(14) Uani 1 1 d . . .
H32 H 0.6109 0.6712 0.7469 0.057 Uiso 1 1 calc R . .
C36 C 0.6640(3) 0.9552(4) 0.6465(4) 0.0389(12) Uani 1 1 d . . .
C31 C 0.5351(3) 0.7618(4) 0.7660(4) 0.0470(14) Uani 1 1 d . . .
H31 H 0.5078 0.7186 0.7940 0.056 Uiso 1 1 calc R . .
C44 C 0.7833(3) 0.9909(4) 0.3810(4) 0.0421(13) Uani 1 1 d . . .
H44 H 0.8123 0.9381 0.3894 0.050 Uiso 1 1 calc R . .
C28 C 0.4251(3) 0.9732(5) 0.7636(5) 0.0557(17) Uani 1 1 d . . .
H28 H 0.3802 0.9904 0.7757 0.067 Uiso 1 1 calc R . .
C42 C 0.7371(3) 1.1123(5) 0.2855(5) 0.0550(16) Uani 1 1 d . . .
H42 H 0.7332 1.1440 0.2294 0.066 Uiso 1 1 calc R . .
C43 C 0.7784(3) 1.0370(5) 0.2990(4) 0.0491(14) Uani 1 1 d . . .
H43 H 0.8039 1.0159 0.2526 0.059 Uiso 1 1 calc R . .
C27 C 0.4683(3) 1.0389(5) 0.7324(4) 0.0508(15) Uani 1 1 d . . .
H27 H 0.4540 1.1017 0.7270 0.061 Uiso 1 1 calc R . .
C40 C 0.7064(3) 1.0967(5) 0.4350(5) 0.0553(16) Uani 1 1 d . . .
H40 H 0.6814 1.1186 0.4816 0.066 Uiso 1 1 calc R . .
C37 C 0.7530(3) 0.9719(5) 0.5421(4) 0.0466(14) Uani 1 1 d . . .
H37 H 0.7651 1.0218 0.5877 0.056 Uiso 1 1 calc R . .
C38 C 0.8092(3) 0.8978(6) 0.5602(5) 0.0634(19) Uani 1 1 d . . .
H38A H 0.7989 0.8459 0.5186 0.095 Uiso 1 1 calc R . .
H38B H 0.8107 0.8758 0.6225 0.095 Uiso 1 1 calc R . .
H38C H 0.8540 0.9245 0.5511 0.095 Uiso 1 1 calc R . .
C29 C 0.4471(3) 0.8828(5) 0.7773(4) 0.0493(15) Uani 1 1 d . . .
H29 H 0.4184 0.8393 0.8025 0.059 Uiso 1 1 calc R . .
C41 C 0.7003(4) 1.1429(5) 0.3546(6) 0.0648(19) Uani 1 1 d . . .
H41 H 0.6713 1.1955 0.3458 0.078 Uiso 1 1 calc R . .
C23 C 0.5365(3) 0.5739(3) 0.0002(3) 0.0307(11) Uani 1 1 d . . .
O2 O 0.67238(18) 0.5290(3) -0.0646(3) 0.0461(10) Uani 1 1 d . . .
C20 C 0.6479(2) 0.4824(4) -0.0084(3) 0.0324(11) Uani 1 1 d . . .
C21 C 0.5726(2) 0.4865(4) -0.0005(3) 0.0304(11) Uani 1 1 d . . .
C22 C 0.5364(2) 0.4060(4) -0.0018(3) 0.0322(11) Uani 1 1 d . . .
H22 H 0.5599 0.3488 -0.0051 0.039 Uiso 1 1 calc R . .
C24 C 0.5724(3) 0.6596(4) 0.0046(4) 0.0411(13) Uani 1 1 d . . .
H24 H 0.6212 0.6602 0.0085 0.049 Uiso 1 1 calc R . .
N1 N 0.6871(2) 0.4185(3) 0.0455(3) 0.0382(11) Uani 1 1 d . . .
C10 C 0.5630(3) 0.4034(4) 0.2107(3) 0.0356(12) Uani 1 1 d . . .
C5 C 0.5252(3) 0.4672(4) 0.2585(3) 0.0373(12) Uani 1 1 d . . .
C6 C 0.5534(3) 0.5554(5) 0.2824(4) 0.0461(14) Uani 1 1 d . . .
H6 H 0.5290 0.5965 0.3169 0.055 Uiso 1 1 calc R . .
C8 C 0.6499(3) 0.5223(4) 0.2028(3) 0.0406(13) Uani 1 1 d . . .
H8 H 0.6917 0.5418 0.1822 0.049 Uiso 1 1 calc R . .
C25 C 0.5369(4) 0.7411(4) 0.0032(4) 0.0517(16) Uani 1 1 d . . .
H25 H 0.5613 0.7982 0.0064 0.062 Uiso 1 1 calc R . .
C9 C 0.6244(3) 0.4366(4) 0.1798(3) 0.0384(13) Uani 1 1 d . . .
C11 C 0.6646(3) 0.3756(5) 0.1214(4) 0.0420(13) Uani 1 1 d . . .
O1 O 0.6803(2) 0.2960(3) 0.1421(3) 0.0608(13) Uani 1 1 d . . .
C14 C 0.7470(2) 0.3311(4) -0.0663(4) 0.0371(12) Uani 1 1 d . . .
C4 C 0.4584(3) 0.4424(5) 0.2802(4) 0.0524(17) Uani 1 1 d . . .
H4 H 0.4331 0.4842 0.3127 0.063 Uiso 1 1 calc R . .
C3 C 0.4312(3) 0.3590(6) 0.2544(5) 0.0615(19) Uani 1 1 d . . .
H3 H 0.3856 0.3442 0.2655 0.074 Uiso 1 1 calc R . .
C15 C 0.7717(3) 0.3575(4) -0.1460(4) 0.0400(13) Uani 1 1 d . . .
H15 H 0.7940 0.4156 -0.1487 0.048 Uiso 1 1 calc R . .
C1 C 0.5339(3) 0.3149(4) 0.1916(4) 0.0459(14) Uani 1 1 d . . .
H1 H 0.5599 0.2694 0.1644 0.055 Uiso 1 1 calc R . .
C16 C 0.7644(3) 0.3013(4) -0.2213(4) 0.0473(14) Uani 1 1 d . . .
H16 H 0.7816 0.3213 -0.2750 0.057 Uiso 1 1 calc R . .
C2 C 0.4701(3) 0.2936(5) 0.2111(5) 0.0574(17) Uani 1 1 d . . .
H2 H 0.4511 0.2344 0.1958 0.069 Uiso 1 1 calc R . .
C12 C 0.7560(2) 0.3951(5) 0.0150(4) 0.0441(14) Uani 1 1 d . . .
H12 H 0.7739 0.4546 -0.0075 0.053 Uiso 1 1 calc R . .
C17 C 0.7327(3) 0.2172(5) -0.2192(5) 0.0532(16) Uani 1 1 d . . .
H17 H 0.7270 0.1791 -0.2714 0.064 Uiso 1 1 calc R . .
C13 C 0.8081(3) 0.3654(8) 0.0907(4) 0.078(3) Uani 1 1 d . . .
H13A H 0.7980 0.3020 0.1084 0.117 Uiso 1 1 calc R . .
H13B H 0.8061 0.4070 0.1423 0.117 Uiso 1 1 calc R . .
H13C H 0.8542 0.3678 0.0712 0.117 Uiso 1 1 calc R . .
C19 C 0.7148(4) 0.2456(5) -0.0635(5) 0.065(2) Uani 1 1 d . . .
H19 H 0.6968 0.2261 -0.0101 0.078 Uiso 1 1 calc R . .
C7 C 0.6154(3) 0.5818(5) 0.2563(4) 0.0472(14) Uani 1 1 d . . .
H7 H 0.6349 0.6401 0.2744 0.057 Uiso 1 1 calc R . .
C18 C 0.7091(4) 0.1882(5) -0.1398(6) 0.069(2) Uani 1 1 d . . .
H18 H 0.6888 0.1287 -0.1370 0.083 Uiso 1 1 calc R . .
O5 O 0.5000 0.1675(5) 0.0000 0.124(4) Uani 1 2 d S . .
C51 C 0.4631(5) 0.0174(6) 0.0095(5) 0.079(2) Uani 1 1 d . . .
H51A H 0.4355 -0.0274 -0.0298 0.095 Uiso 1 1 calc R . .
H51B H 0.4597 0.0016 0.0733 0.095 Uiso 1 1 calc R . .
C52 C 0.4402(5) 0.1113(7) -0.0103(8) 0.094(3) Uani 1 1 d . . .
H52A H 0.4167 0.1157 -0.0726 0.113 Uiso 1 1 calc R . .
H52B H 0.4076 0.1312 0.0320 0.113 Uiso 1 1 calc R . .
