#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/03/7150312.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_7150312
loop_
_publ_author_name
'Robertson, Jeremy'
'Bell, Stephen J.'
'Krivokapic, Alexander'
_publ_section_title
;
 On the reaction of diphenylketene with isocyanides.
;
_journal_issue                   23
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4246
_journal_page_last               4251
_journal_paper_doi               10.1039/B512826A
_journal_volume                  3
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C36 H27 N1 O2 '
_chemical_formula_sum            'C36 H27 N O2'
_chemical_formula_weight         505.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-21-05
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 116.6337(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.3209(6)
_cell_length_b                   5.8220(2)
_cell_length_c                   22.4854(7)
_cell_measurement_reflns_used    4324
_cell_measurement_temperature    120
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2611.97(14)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10095
_diffrn_reflns_theta_full        23.834
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         5.104
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1064.000
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0962
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3410
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000369
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

0.596 0.562E-01 0.207
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0790
_refine_ls_wR_factor_gt          0.0415
_refine_ls_wR_factor_ref         0.0415
_reflns_limit_h_max              25
_reflns_limit_h_min              -28
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                3410
_reflns_number_total             5775
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            B512826A.txt
_cod_data_source_block           compound_6
_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      'P 21/a '
_cod_original_formula_sum        ' C36 H27 N1 O2 '
_cod_database_code               7150312
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_occupancy
_atom_site_adp_type
_atom_site_attached_hydrogens
C1 C 0.66986(8) -0.3294(3) 0.26555(8) 0.0201 1.0000 Uani .
C2 C 0.72803(8) -0.4440(3) 0.29579(8) 0.0199 1.0000 Uani .
C3 C 0.77793(8) -0.4498(3) 0.26858(8) 0.0203 1.0000 Uani .
C4 C 0.81941(9) -0.6421(3) 0.28113(8) 0.0246 1.0000 Uani .
C5 C 0.86492(9) -0.6601(3) 0.25501(9) 0.0282 1.0000 Uani .
C6 C 0.86953(9) -0.4879(3) 0.21491(9) 0.0291 1.0000 Uani .
C7 C 0.82993(9) -0.2944(3) 0.20308(9) 0.0286 1.0000 Uani .
C8 C 0.78493(8) -0.2725(3) 0.22974(9) 0.0255 1.0000 Uani .
C9 C 0.74401(8) -0.5822(3) 0.35683(8) 0.0199 1.0000 Uani .
C10 C 0.80207(8) -0.5387(3) 0.41511(8) 0.0252 1.0000 Uani .
C11 C 0.82011(9) -0.6787(3) 0.47041(8) 0.0281 1.0000 Uani .
C12 C 0.78069(9) -0.8652(3) 0.46842(9) 0.0273 1.0000 Uani .
C13 C 0.72297(9) -0.9098(3) 0.41085(9) 0.0296 1.0000 Uani .
C14 C 0.70451(9) -0.7692(3) 0.35550(9) 0.0268 1.0000 Uani .
C15 C 0.61596(8) -0.2780(3) 0.28402(8) 0.0203 1.0000 Uani .
O16 O 0.57581(6) -0.1108(2) 0.23824(6) 0.0230 1.0000 Uani .
C17 C 0.60154(8) -0.0650(3) 0.19459(8) 0.0206 1.0000 Uani .
O18 O 0.65319(6) -0.2134(2) 0.20607(5) 0.0232 1.0000 Uani .
C19 C 0.58292(8) 0.1002(3) 0.14859(8) 0.0200 1.0000 Uani .
C20 C 0.53051(8) 0.2729(3) 0.13838(8) 0.0195 1.0000 Uani .
C21 C 0.5049(1) 0.3135(3) 0.18396(9) 0.0318 1.0000 Uani .
C22 C 0.4565(1) 0.4792(3) 0.1719(1) 0.0341 1.0000 Uani .
C23 C 0.43203(9) 0.6110(3) 0.11486(9) 0.0291 1.0000 Uani .
C24 C 0.4583(1) 0.5793(4) 0.07059(9) 0.0373 1.0000 Uani .
C25 C 0.5067(1) 0.4120(4) 0.08208(9) 0.0327 1.0000 Uani .
C26 C 0.62046(8) 0.1066(3) 0.10746(8) 0.0212 1.0000 Uani .
C27 C 0.66420(9) 0.2859(3) 0.11434(9) 0.0294 1.0000 Uani .
C28 C 0.70246(9) 0.2848(4) 0.0794(1) 0.0380 1.0000 Uani .
C29 C 0.6962(1) 0.1067(4) 0.0368(1) 0.0395 1.0000 Uani .
C30 C 0.65204(13) -0.0700(4) 0.02833(11) 0.0424 1.0000 Uani .
C31 C 0.61431(11) -0.0706(3) 0.0637(1) 0.0343 1.0000 Uani .
N32 N 0.60419(7) -0.3515(3) 0.33007(7) 0.0234 1.0000 Uani .
C33 C 0.54645(9) -0.2534(3) 0.33581(9) 0.0282 1.0000 Uani .
C34 C 0.51936(8) -0.4131(3) 0.37122(8) 0.0218 1.0000 Uani .
C35 C 0.55120(9) -0.6170(3) 0.40074(9) 0.0260 1.0000 Uani .
C36 C 0.52394(9) -0.7586(3) 0.43235(9) 0.0281 1.0000 Uani .
C37 C 0.46517(9) -0.6980(3) 0.43467(9) 0.0288 1.0000 Uani .
C38 C 0.43331(9) -0.4943(3) 0.40559(9) 0.0266 1.0000 Uani .
C39 C 0.46000(8) -0.3525(3) 0.37402(8) 0.0246 1.0000 Uani .
H41 H 0.8165 -0.7692 0.3102 0.0293 1.0000 Uiso .
H51 H 0.8948 -0.7994 0.2652 0.0352 1.0000 Uiso .
H61 H 0.9009 -0.5032 0.1941 0.0355 1.0000 Uiso .
H71 H 0.8339 -0.1670 0.1746 0.0351 1.0000 Uiso .
H81 H 0.7572 -0.1273 0.2217 0.0314 1.0000 Uiso .
H101 H 0.8316 -0.4049 0.4169 0.0323 1.0000 Uiso .
H111 H 0.8621 -0.6446 0.5124 0.0341 1.0000 Uiso .
H121 H 0.7934 -0.9663 0.5088 0.0336 1.0000 Uiso .
H131 H 0.6942 -1.0456 0.4090 0.0348 1.0000 Uiso .
H141 H 0.6622 -0.8024 0.3138 0.0312 1.0000 Uiso .
H211 H 0.5223 0.2203 0.2265 0.0430 1.0000 Uiso .
H221 H 0.4385 0.5049 0.2053 0.0439 1.0000 Uiso .
H231 H 0.3957 0.7281 0.1059 0.0350 1.0000 Uiso .
H241 H 0.4414 0.6763 0.0289 0.0470 1.0000 Uiso .
H251 H 0.5252 0.3911 0.0490 0.0408 1.0000 Uiso .
H271 H 0.6686 0.4175 0.1457 0.0360 1.0000 Uiso .
H281 H 0.7350 0.4142 0.0855 0.0472 1.0000 Uiso .
H291 H 0.7238 0.1068 0.0113 0.0498 1.0000 Uiso .
H301 H 0.6469 -0.1991 -0.0037 0.0585 1.0000 Uiso .
H311 H 0.5818 -0.2010 0.0577 0.0459 1.0000 Uiso .
H331 H 0.5602 -0.1043 0.3612 0.0395 1.0000 Uiso .
H332 H 0.5098 -0.2200 0.2900 0.0395 1.0000 Uiso .
H351 H 0.5938 -0.6620 0.3986 0.0313 1.0000 Uiso .
H361 H 0.5477 -0.9065 0.4538 0.0362 1.0000 Uiso .
H371 H 0.4458 -0.8016 0.4577 0.0355 1.0000 Uiso .
H381 H 0.3908 -0.4492 0.4081 0.0330 1.0000 Uiso .
H391 H 0.4363 -0.2050 0.3524 0.0308 1.0000 Uiso .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C15 . 133.40(15) yes
C2 . C1 . O18 . 120.61(14) yes
C15 . C1 . O18 . 105.82(13) yes
C1 . C2 . C3 . 122.28(15) yes
C1 . C2 . C9 . 120.86(14) yes
C3 . C2 . C9 . 116.79(14) yes
C2 . C3 . C4 . 118.94(15) yes
C2 . C3 . C8 . 123.31(15) yes
C4 . C3 . C8 . 117.73(15) yes
C3 . C4 . C5 . 121.29(16) yes
C3 . C4 . H41 . 119.243 no
C5 . C4 . H41 . 119.465 no
C4 . C5 . C6 . 120.30(17) yes
C4 . C5 . H51 . 119.950 no
C6 . C5 . H51 . 119.754 no
C5 . C6 . C7 . 119.22(16) yes
C5 . C6 . H61 . 120.656 no
C7 . C6 . H61 . 120.118 no
C6 . C7 . C8 . 121.08(17) yes
C6 . C7 . H71 . 119.353 no
C8 . C7 . H71 . 119.567 no
C3 . C8 . C7 . 120.32(16) yes
C3 . C8 . H81 . 119.596 no
C7 . C8 . H81 . 120.084 no
C2 . C9 . C10 . 120.41(15) yes
C2 . C9 . C14 . 120.98(15) yes
C10 . C9 . C14 . 118.40(15) yes
C9 . C10 . C11 . 120.70(16) yes
C9 . C10 . H101 . 119.578 no
C11 . C10 . H101 . 119.720 no
C10 . C11 . C12 . 120.44(16) yes
C10 . C11 . H111 . 119.847 no
C12 . C11 . H111 . 119.714 no
C11 . C12 . C13 . 119.33(16) yes
C11 . C12 . H121 . 120.595 no
C13 . C12 . H121 . 120.063 no
C12 . C13 . C14 . 120.40(17) yes
C12 . C13 . H131 . 119.773 no
C14 . C13 . H131 . 119.824 no
C9 . C14 . C13 . 120.73(16) yes
C9 . C14 . H141 . 119.327 no
C13 . C14 . H141 . 119.947 no
C1 . C15 . O16 . 105.54(13) yes
C1 . C15 . N32 . 131.77(15) yes
O16 . C15 . N32 . 122.67(15) yes
C15 . O16 . C17 . 108.97(12) yes
O16 . C17 . O18 . 109.30(13) yes
O16 . C17 . C19 . 127.71(15) yes
O18 . C17 . C19 . 122.96(14) yes
C1 . O18 . C17 . 109.10(12) yes
C17 . C19 . C20 . 124.02(14) yes
C17 . C19 . C26 . 115.42(14) yes
C20 . C19 . C26 . 120.54(14) yes
C19 . C20 . C21 . 123.70(15) yes
C19 . C20 . C25 . 119.32(14) yes
C21 . C20 . C25 . 116.91(16) yes
C20 . C21 . C22 . 120.98(17) yes
C20 . C21 . H211 . 119.368 no
C22 . C21 . H211 . 119.655 no
C21 . C22 . C23 . 121.25(17) yes
C21 . C22 . H221 . 119.638 no
C23 . C22 . H221 . 119.109 no
C22 . C23 . C24 . 118.63(17) yes
C22 . C23 . H231 . 120.530 no
C24 . C23 . H231 . 120.840 no
C23 . C24 . C25 . 120.47(17) yes
C23 . C24 . H241 . 119.550 no
C25 . C24 . H241 . 119.962 no
C20 . C25 . C24 . 121.69(16) yes
C20 . C25 . H251 . 119.014 no
C24 . C25 . H251 . 119.298 no
C19 . C26 . C27 . 120.54(15) yes
C19 . C26 . C31 . 120.87(15) yes
C27 . C26 . C31 . 118.54(16) yes
C26 . C27 . C28 . 120.70(18) yes
C26 . C27 . H271 . 119.280 no
C28 . C27 . H271 . 120.019 no
C27 . C28 . C29 . 119.95(19) yes
C27 . C28 . H281 . 120.287 no
C29 . C28 . H281 . 119.767 no
C28 . C29 . C30 . 120.07(17) yes
C28 . C29 . H291 . 119.758 no
C30 . C29 . H291 . 120.166 no
C29 . C30 . C31 . 120.11(19) yes
C29 . C30 . H301 . 119.877 no
C31 . C30 . H301 . 120.010 no
C26 . C31 . C30 . 120.60(18) yes
C26 . C31 . H311 . 119.069 no
C30 . C31 . H311 . 120.327 no
C15 . N32 . C33 . 117.26(14) yes
N32 . C33 . C34 . 112.39(15) yes
N32 . C33 . H331 . 109.098 no
C34 . C33 . H331 . 108.891 no
N32 . C33 . H332 . 109.214 no
C34 . C33 . H332 . 108.844 no
H331 . C33 . H332 . 108.317 no
C33 . C34 . C35 . 122.40(15) yes
C33 . C34 . C39 . 118.56(15) yes
C35 . C34 . C39 . 119.04(16) yes
C34 . C35 . C36 . 120.12(16) yes
C34 . C35 . H351 . 119.353 no
C36 . C35 . H351 . 120.519 no
C35 . C36 . C37 . 120.48(17) yes
C35 . C36 . H361 . 119.336 no
C37 . C36 . H361 . 120.179 no
C36 . C37 . C38 . 119.68(16) yes
C36 . C37 . H371 . 119.982 no
C38 . C37 . H371 . 120.333 no
C37 . C38 . C39 . 120.25(16) yes
C37 . C38 . H381 . 119.441 no
C39 . C38 . H381 . 120.306 no
C34 . C39 . C38 . 120.42(16) yes
C34 . C39 . H391 . 119.626 no
C38 . C39 . H391 . 119.955 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.342(2) yes
C1 . C15 . 1.469(2) yes
C1 . O18 . 1.3921(19) yes
C2 . C3 . 1.492(2) yes
C2 . C9 . 1.490(2) yes
C3 . C4 . 1.399(2) yes
C3 . C8 . 1.406(2) yes
C4 . C5 . 1.386(2) yes
C4 . H41 . 1.009 no
C5 . C6 . 1.383(3) yes
C5 . H51 . 1.009 no
C6 . C7 . 1.382(3) yes
C6 . H61 . 1.005 no
C7 . C8 . 1.387(2) yes
C7 . H71 . 1.009 no
C8 . H81 . 1.015 no
C9 . C10 . 1.392(2) yes
C9 . C14 . 1.393(2) yes
C10 . C11 . 1.387(2) yes
C10 . H101 . 1.010 no
C11 . C12 . 1.386(3) yes
C11 . H111 . 1.008 no
C12 . C13 . 1.381(3) yes
C12 . H121 . 1.011 no
C13 . C14 . 1.389(2) yes
C13 . H131 . 1.007 no
C14 . H141 . 1.007 no
C15 . O16 . 1.4082(19) yes
C15 . N32 . 1.252(2) yes
O16 . C17 . 1.3675(19) yes
C17 . O18 . 1.369(2) yes
C17 . C19 . 1.335(2) yes
C19 . C20 . 1.480(2) yes
C19 . C26 . 1.501(2) yes
C20 . C21 . 1.399(2) yes
C20 . C25 . 1.392(2) yes
C21 . C22 . 1.382(3) yes
C21 . H211 . 1.013 no
C22 . C23 . 1.380(3) yes
C22 . H221 . 1.010 no
C23 . C24 . 1.375(3) yes
C23 . H231 . 1.009 no
C24 . C25 . 1.390(3) yes
C24 . H241 . 1.012 no
C25 . H251 . 1.009 no
C26 . C27 . 1.390(2) yes
C26 . C31 . 1.390(2) yes
C27 . C28 . 1.395(3) yes
C27 . H271 . 1.015 no
C28 . C29 . 1.376(3) yes
C28 . H281 . 1.013 no
C29 . C30 . 1.378(3) yes
C29 . H291 . 1.012 no
C30 . C31 . 1.393(3) yes
C30 . H301 . 1.012 no
C31 . H311 . 1.016 no
N32 . C33 . 1.467(2) yes
C33 . C34 . 1.515(2) yes
C33 . H331 . 1.008 no
C33 . H332 . 1.006 no
C34 . C35 . 1.390(2) yes
C34 . C39 . 1.399(2) yes
C35 . C36 . 1.394(2) yes
C35 . H351 . 1.007 no
C36 . C37 . 1.382(3) yes
C36 . H361 . 1.013 no
C37 . C38 . 1.387(3) yes
C37 . H371 . 1.010 no
C38 . C39 . 1.385(2) yes
C38 . H381 . 1.011 no
C39 . H391 . 1.012 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21188862
