#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/03/7150309.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_7150309
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         ' C32 H27 N1 O2 '
_chemical_formula_sum            'C32 H27 N O2'
_chemical_formula_weight         457.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-22-05
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 95.0930(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6597(2)
_cell_length_b                   14.5094(2)
_cell_length_c                   17.0652(3)
_cell_measurement_reflns_used    4764
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2382.35(7)
_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      190
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_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  0.01
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9957
_diffrn_reflns_theta_full        26.077
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         5.138
_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            ' colourless '
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             968.000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0614
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         3927
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000590
_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

1.36 0.512 0.856
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0644
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0507
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                3927
_reflns_number_total             5345
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            B512826A.txt
_cod_data_source_block           compound_2
_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 1 21/n 1 '
_cod_original_formula_sum        ' C32 H27 N1 O2 '
_cod_database_code               7150309
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_attached_hydrogens
C1 C 0.40187(13) 0.24548(8) 0.79266(7) 0.0251 1.0000 Uani .
C2 C 0.35328(13) 0.13890(9) 0.79275(7) 0.0250 1.0000 Uani .
C3 C 0.34574(14) 0.14974(9) 0.70212(7) 0.0304 1.0000 Uani .
N4 N 0.39437(11) 0.23662(8) 0.70665(6) 0.0276 1.0000 Uani .
C5 C 0.42608(15) 0.3032(1) 0.64642(8) 0.0354 1.0000 Uani .
C6 C 0.30658(17) 0.3676(1) 0.62212(9) 0.0390 1.0000 Uani .
C7 C 0.17944(18) 0.31757(13) 0.5866(1) 0.0489 1.0000 Uani .
O8 O 0.31235(13) 0.10052(7) 0.64590(6) 0.0437 1.0000 Uani .
C9 C 0.46372(12) 0.06991(8) 0.82363(7) 0.0249 1.0000 Uani .
C10 C 0.49989(15) -0.0030(1) 0.77639(8) 0.0356 1.0000 Uani .
C11 C 0.59598(18) -0.06853(11) 0.8052(1) 0.0453 1.0000 Uani .
C12 C 0.65698(15) -0.0629(1) 0.8813(1) 0.0390 1.0000 Uani .
C13 C 0.62165(14) 0.0089(1) 0.92891(8) 0.0323 1.0000 Uani .
C14 C 0.52632(14) 0.07504(9) 0.90032(8) 0.0290 1.0000 Uani .
C15 C 0.21526(13) 0.11991(9) 0.82636(8) 0.0287 1.0000 Uani .
C16 C 0.20051(14) 0.1362(1) 0.90577(8) 0.0350 1.0000 Uani .
C17 C 0.07616(16) 0.11750(12) 0.9375(1) 0.0461 1.0000 Uani .
C18 C -0.03449(17) 0.08181(13) 0.89031(13) 0.0542 1.0000 Uani .
C19 C -0.02223(16) 0.06572(13) 0.81205(13) 0.0551 1.0000 Uani .
C20 C 0.10217(15) 0.08520(11) 0.7792(1) 0.0410 1.0000 Uani .
C21 C 0.53741(13) 0.28003(9) 0.83186(7) 0.0271 1.0000 Uani .
C22 C 0.51766(15) 0.35663(9) 0.87947(8) 0.0324 1.0000 Uani .
C23 C 0.36671(14) 0.38086(9) 0.88212(8) 0.0313 1.0000 Uani .
C24 C 0.29465(14) 0.31514(9) 0.82103(7) 0.0283 1.0000 Uani .
O25 O 0.1744(1) 0.31803(7) 0.79588(6) 0.0371 1.0000 Uani .
C26 C 0.30825(15) 0.37155(9) 0.96195(8) 0.0310 1.0000 Uani .
C27 C 0.17397(15) 0.40218(11) 0.97034(9) 0.0366 1.0000 Uani .
C28 C 0.11749(16) 0.39538(12) 1.04210(9) 0.0429 1.0000 Uani .
C29 C 0.19531(19) 0.35797(13) 1.10631(9) 0.0476 1.0000 Uani .
C30 C 0.32829(19) 0.32652(12) 1.0986(1) 0.0476 1.0000 Uani .
C31 C 0.38466(16) 0.33312(11) 1.02662(9) 0.0402 1.0000 Uani .
C32 C 0.63160(17) 0.40198(11) 0.9167(1) 0.0449 1.0000 Uani .
C33 C 0.76404(17) 0.36986(12) 0.90690(11) 0.0482 1.0000 Uani .
C34 C 0.78416(15) 0.29363(11) 0.86013(9) 0.0386 1.0000 Uani .
C35 C 0.67093(14) 0.2485(1) 0.82158(8) 0.0316 1.0000 Uani .
H51 H 0.5093 0.3402 0.6670 0.0458 1.0000 Uiso .
H52 H 0.4501 0.2681 0.5985 0.0458 1.0000 Uiso .
H61 H 0.2823 0.4031 0.6698 0.0491 1.0000 Uiso .
H62 H 0.3377 0.4134 0.5825 0.0491 1.0000 Uiso .
H71 H 0.1023 0.3618 0.5712 0.0609 1.0000 Uiso .
H72 H 0.1469 0.2722 0.6257 0.0609 1.0000 Uiso .
H73 H 0.2023 0.2825 0.5384 0.0609 1.0000 Uiso .
H101 H 0.4555 -0.0078 0.7206 0.0446 1.0000 Uiso .
H111 H 0.6220 -0.1206 0.7701 0.0550 1.0000 Uiso .
H121 H 0.7267 -0.1109 0.9016 0.0485 1.0000 Uiso .
H131 H 0.6655 0.0134 0.9847 0.0401 1.0000 Uiso .
H141 H 0.5017 0.1274 0.9355 0.0365 1.0000 Uiso .
H161 H 0.2818 0.1615 0.9406 0.0445 1.0000 Uiso .
H171 H 0.0667 0.1300 0.9950 0.0576 1.0000 Uiso .
H181 H -0.1244 0.0676 0.9137 0.0680 1.0000 Uiso .
H191 H -0.1037 0.0396 0.7780 0.0660 1.0000 Uiso .
H201 H 0.1103 0.0747 0.7209 0.0512 1.0000 Uiso .
H231 H 0.3501 0.4484 0.8704 0.0390 1.0000 Uiso .
H271 H 0.1171 0.4297 0.9234 0.0475 1.0000 Uiso .
H281 H 0.0198 0.4171 1.0477 0.0543 1.0000 Uiso .
H291 H 0.1548 0.3542 1.1589 0.0582 1.0000 Uiso .
H301 H 0.3849 0.2984 1.1456 0.0600 1.0000 Uiso .
H311 H 0.4816 0.3098 1.0211 0.0502 1.0000 Uiso .
H321 H 0.6176 0.4578 0.9511 0.0550 1.0000 Uiso .
H331 H 0.8473 0.4020 0.9342 0.0592 1.0000 Uiso .
H341 H 0.8814 0.2708 0.8536 0.0479 1.0000 Uiso .
H351 H 0.6836 0.1936 0.7868 0.0391 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
'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
'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
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 . N4 . 85.91(9) yes
C2 . C1 . C21 . 124.1(1) yes
N4 . C1 . C21 . 116.0(1) yes
C2 . C1 . C24 . 114.8(1) yes
N4 . C1 . C24 . 113.1(1) yes
C21 . C1 . C24 . 102.9(1) yes
C1 . C2 . C3 . 83.68(9) yes
C1 . C2 . C9 . 115.8(1) yes
C3 . C2 . C9 . 112.4(1) yes
C1 . C2 . C15 . 115.9(1) yes
C3 . C2 . C15 . 115.4(1) yes
C9 . C2 . C15 . 111.1(1) yes
C2 . C3 . N4 . 93.0(1) yes
C2 . C3 . O8 . 135.49(13) yes
N4 . C3 . O8 . 131.48(13) yes
C1 . N4 . C3 . 97.2(1) yes
C1 . N4 . C5 . 130.50(11) yes
C3 . N4 . C5 . 132.27(11) yes
N4 . C5 . C6 . 113.46(12) yes
N4 . C5 . H51 . 108.591 no
C6 . C5 . H51 . 109.473 no
N4 . C5 . H52 . 108.238 no
C6 . C5 . H52 . 108.386 no
H51 . C5 . H52 . 108.579 no
C5 . C6 . C7 . 112.74(13) yes
C5 . C6 . H61 . 108.674 no
C7 . C6 . H61 . 109.320 no
C5 . C6 . H62 . 108.851 no
C7 . C6 . H62 . 109.134 no
H61 . C6 . H62 . 108.006 no
C6 . C7 . H71 . 110.953 no
C6 . C7 . H72 . 109.931 no
H71 . C7 . H72 . 108.928 no
C6 . C7 . H73 . 109.965 no
H71 . C7 . H73 . 108.713 no
H72 . C7 . H73 . 108.294 no
C2 . C9 . C10 . 120.18(11) yes
C2 . C9 . C14 . 121.47(11) yes
C10 . C9 . C14 . 118.28(12) yes
C9 . C10 . C11 . 120.60(13) yes
C9 . C10 . H101 . 119.396 no
C11 . C10 . H101 . 120.006 no
C10 . C11 . C12 . 120.64(14) yes
C10 . C11 . H111 . 119.718 no
C12 . C11 . H111 . 119.638 no
C11 . C12 . C13 . 119.35(13) yes
C11 . C12 . H121 . 119.965 no
C13 . C12 . H121 . 120.683 no
C12 . C13 . C14 . 120.35(13) yes
C12 . C13 . H131 . 119.943 no
C14 . C13 . H131 . 119.708 no
C9 . C14 . C13 . 120.78(12) yes
C9 . C14 . H141 . 119.568 no
C13 . C14 . H141 . 119.653 no
C2 . C15 . C16 . 120.24(11) yes
C2 . C15 . C20 . 121.06(13) yes
C16 . C15 . C20 . 118.70(13) yes
C15 . C16 . C17 . 120.83(14) yes
C15 . C16 . H161 . 119.486 no
C17 . C16 . H161 . 119.685 no
C16 . C17 . C18 . 119.87(16) yes
C16 . C17 . H171 . 120.028 no
C18 . C17 . H171 . 120.102 no
C17 . C18 . C19 . 120.17(15) yes
C17 . C18 . H181 . 119.631 no
C19 . C18 . H181 . 120.200 no
C18 . C19 . C20 . 120.49(15) yes
C18 . C19 . H191 . 119.635 no
C20 . C19 . H191 . 119.873 no
C15 . C20 . C19 . 119.93(16) yes
C15 . C20 . H201 . 119.697 no
C19 . C20 . H201 . 120.368 no
C1 . C21 . C22 . 111.41(11) yes
C1 . C21 . C35 . 127.86(12) yes
C22 . C21 . C35 . 120.59(12) yes
C21 . C22 . C23 . 112.66(12) yes
C21 . C22 . C32 . 119.94(13) yes
C23 . C22 . C32 . 127.39(13) yes
C22 . C23 . C24 . 102.5(1) yes
C22 . C23 . C26 . 116.26(12) yes
C24 . C23 . C26 . 111.72(11) yes
C22 . C23 . H231 . 110.976 no
C24 . C23 . H231 . 114.441 no
C26 . C23 . H231 . 101.434 no
C1 . C24 . C23 . 109.9(1) yes
C1 . C24 . O25 . 124.09(12) yes
C23 . C24 . O25 . 125.92(12) yes
C23 . C26 . C27 . 119.08(12) yes
C23 . C26 . C31 . 122.15(13) yes
C27 . C26 . C31 . 118.77(13) yes
C26 . C27 . C28 . 120.77(14) yes
C26 . C27 . H271 . 119.374 no
C28 . C27 . H271 . 119.859 no
C27 . C28 . C29 . 119.89(15) yes
C27 . C28 . H281 . 120.369 no
C29 . C28 . H281 . 119.742 no
C28 . C29 . C30 . 119.94(15) yes
C28 . C29 . H291 . 119.896 no
C30 . C29 . H291 . 120.157 no
C29 . C30 . C31 . 120.12(15) yes
C29 . C30 . H301 . 119.914 no
C31 . C30 . H301 . 119.962 no
C26 . C31 . C30 . 120.50(14) yes
C26 . C31 . H311 . 119.545 no
C30 . C31 . H311 . 119.954 no
C22 . C32 . C33 . 119.26(14) yes
C22 . C32 . H321 . 120.082 no
C33 . C32 . H321 . 120.654 no
C32 . C33 . C34 . 121.03(14) yes
C32 . C33 . H331 . 119.732 no
C34 . C33 . H331 . 119.240 no
C33 . C34 . C35 . 120.22(14) yes
C33 . C34 . H341 . 120.211 no
C35 . C34 . H341 . 119.564 no
C21 . C35 . C34 . 118.95(13) yes
C21 . C35 . H351 . 119.727 no
C34 . C35 . H351 . 121.321 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 . 1.6162(17) yes
C1 . N4 . 1.4687(15) yes
C1 . C21 . 1.5025(17) yes
C1 . C24 . 1.5549(17) yes
C2 . C3 . 1.5498(17) yes
C2 . C9 . 1.5225(17) yes
C2 . C15 . 1.5226(18) yes
C3 . N4 . 1.3451(18) yes
C3 . O8 . 1.2163(16) yes
N4 . C5 . 1.4628(17) yes
C5 . C6 . 1.514(2) yes
C5 . H51 . 1.003 no
C5 . H52 . 1.008 no
C6 . C7 . 1.507(2) yes
C6 . H61 . 1.007 no
C6 . H62 . 1.012 no
C7 . H71 . 1.001 no
C7 . H72 . 1.006 no
C7 . H73 . 1.009 no
C9 . C10 . 1.3930(19) yes
C9 . C14 . 1.3941(18) yes
C10 . C11 . 1.388(2) yes
C10 . H101 . 1.011 no
C11 . C12 . 1.380(2) yes
C11 . H111 . 1.011 no
C12 . C13 . 1.382(2) yes
C12 . H121 . 1.008 no
C13 . C14 . 1.3886(19) yes
C13 . H131 . 1.010 no
C14 . H141 . 1.010 no
C15 . C16 . 1.395(2) yes
C15 . C20 . 1.392(2) yes
C16 . C17 . 1.387(2) yes
C16 . H161 . 1.011 no
C17 . C18 . 1.381(3) yes
C17 . H171 . 1.010 no
C18 . C19 . 1.371(3) yes
C18 . H181 . 1.009 no
C19 . C20 . 1.399(2) yes
C19 . H191 . 1.011 no
C20 . H201 . 1.017 no
C21 . C22 . 1.3998(19) yes
C21 . C35 . 1.3941(19) yes
C22 . C23 . 1.5044(19) yes
C22 . C32 . 1.387(2) yes
C23 . C24 . 1.5336(19) yes
C23 . C26 . 1.5264(19) yes
C23 . H231 . 1.010 no
C24 . O25 . 1.2029(16) yes
C26 . C27 . 1.390(2) yes
C26 . C31 . 1.389(2) yes
C27 . C28 . 1.388(2) yes
C27 . H271 . 1.012 no
C28 . C29 . 1.384(2) yes
C28 . H281 . 1.008 no
C29 . C30 . 1.380(3) yes
C29 . H291 . 1.012 no
C30 . C31 . 1.391(2) yes
C30 . H301 . 1.015 no
C31 . H311 . 1.008 no
C32 . C33 . 1.386(2) yes
C32 . H321 . 1.016 no
C33 . C34 . 1.388(2) yes
C33 . H331 . 1.007 no
C34 . C35 . 1.389(2) yes
C34 . H341 . 1.011 no
C35 . H351 . 1.007 no
