#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/98/1519821.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_1519821
loop_
_publ_author_name
'Tomkinson, N.'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C32H31BN2O2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              323
_journal_year                    2007
_chemical_formula_sum            'C32 H31 B N2 O2'
_chemical_formula_weight         486.40
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.31820(10)
_cell_length_b                   15.1558(2)
_cell_length_c                   18.9653(2)
_cell_measurement_reflns_used    32788
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2640.96(5)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31895
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+1.0207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                5026
_reflns_number_total             6042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-323.cif
_cod_data_source_block           2007src0719
_cod_depositor_comments
;
Citation :
Tomkinson, N and Coles, Simon J. and Hursthouse, Michael B. (2007) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/323)

More at:
http://ecrystals.chem.soton.ac.uk/323/
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1519821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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
C1 C 0.66469(13) 0.05153(8) 0.21507(6) 0.0235(3) Uani 1 1 d . . .
C2 C 0.77794(15) 0.17386(10) 0.15700(8) 0.0349(3) Uani 1 1 d . . .
H2A H 0.7048 0.2101 0.1751 0.052 Uiso 1 1 calc R . .
H2B H 0.7681 0.1812 0.1051 0.052 Uiso 1 1 calc R . .
H2C H 0.8755 0.1925 0.1797 0.052 Uiso 1 1 calc R . .
C3 C 0.84027(15) 0.01593(10) 0.14105(8) 0.0358(3) Uani 1 1 d . . .
H3A H 0.8110 -0.0435 0.1532 0.054 Uiso 1 1 calc R . .
H3B H 0.9442 0.0242 0.1591 0.054 Uiso 1 1 calc R . .
H3C H 0.8219 0.0233 0.0890 0.054 Uiso 1 1 calc R . .
C4 C 0.35637(13) 0.06239(8) 0.24179(6) 0.0238(3) Uani 1 1 d . . .
H4 H 0.3364 0.0613 0.1910 0.029 Uiso 1 1 calc R . .
C5 C 0.25648(13) 0.03179(9) 0.28185(7) 0.0266(3) Uani 1 1 d . . .
H5 H 0.1661 0.0083 0.2589 0.032 Uiso 1 1 calc R . .
C6 C 0.28837(14) 0.03535(8) 0.35580(7) 0.0251(3) Uani 1 1 d . . .
H6 H 0.2196 0.0146 0.3837 0.030 Uiso 1 1 calc R . .
C7 C 0.42065(14) 0.06919(8) 0.38914(6) 0.0242(3) Uani 1 1 d . . .
H7 H 0.4430 0.0717 0.4398 0.029 Uiso 1 1 calc R . .
C8 C 0.51918(13) 0.09902(8) 0.34815(6) 0.0222(2) Uani 1 1 d . . .
H8 H 0.6105 0.1226 0.3697 0.027 Uiso 1 1 calc R . .
C9 C 0.18745(12) -0.20840(7) 0.36989(6) 0.0184(2) Uani 1 1 d . . .
C10 C 0.24717(13) -0.22930(8) 0.30831(6) 0.0225(2) Uani 1 1 d . . .
H10 H 0.3395 -0.2574 0.3141 0.027 Uiso 1 1 calc R . .
C11 C 0.17649(15) -0.21044(9) 0.23941(6) 0.0273(3) Uani 1 1 d . . .
H11 H 0.2213 -0.2250 0.1995 0.033 Uiso 1 1 calc R . .
C12 C 0.04060(15) -0.17041(9) 0.22890(7) 0.0285(3) Uani 1 1 d . . .
H12 H -0.0088 -0.1583 0.1819 0.034 Uiso 1 1 calc R . .
C13 C -0.02199(13) -0.14833(8) 0.28792(7) 0.0257(3) Uani 1 1 d . . .
H13 H -0.1145 -0.1203 0.2815 0.031 Uiso 1 1 calc R . .
C14 C 0.05069(12) -0.16722(8) 0.35690(6) 0.0212(2) Uani 1 1 d . . .
H14 H 0.0057 -0.1515 0.3965 0.025 Uiso 1 1 calc R . .
C15 C 0.20041(12) -0.20142(8) 0.51593(6) 0.0188(2) Uani 1 1 d . . .
C16 C 0.17140(12) -0.11069(8) 0.52099(6) 0.0212(2) Uani 1 1 d . . .
H16 H 0.1914 -0.0727 0.4840 0.025 Uiso 1 1 calc R . .
C17 C 0.11443(13) -0.07403(9) 0.57804(7) 0.0258(3) Uani 1 1 d . . .
H17 H 0.0945 -0.0126 0.5787 0.031 Uiso 1 1 calc R . .
C18 C 0.08694(13) -0.12734(10) 0.63379(7) 0.0293(3) Uani 1 1 d . . .
H18 H 0.0479 -0.1029 0.6727 0.035 Uiso 1 1 calc R . .
C19 C 0.11718(14) -0.21681(10) 0.63197(7) 0.0296(3) Uani 1 1 d . . .
H19 H 0.1007 -0.2538 0.6702 0.036 Uiso 1 1 calc R . .
C20 C 0.17186(13) -0.25259(9) 0.57395(6) 0.0243(3) Uani 1 1 d . . .
H20 H 0.1906 -0.3142 0.5736 0.029 Uiso 1 1 calc R . .
C21 C 0.24364(12) -0.35077(8) 0.44411(6) 0.0181(2) Uani 1 1 d . . .
C22 C 0.10099(13) -0.38412(8) 0.43990(6) 0.0214(2) Uani 1 1 d . . .
H22 H 0.0240 -0.3439 0.4429 0.026 Uiso 1 1 calc R . .
C23 C 0.06878(14) -0.47332(9) 0.43155(6) 0.0255(3) Uani 1 1 d . . .
H23 H -0.0288 -0.4929 0.4290 0.031 Uiso 1 1 calc R . .
C24 C 0.17847(15) -0.53408(8) 0.42698(7) 0.0287(3) Uani 1 1 d . . .
H24 H 0.1567 -0.5952 0.4215 0.034 Uiso 1 1 calc R . .
C25 C 0.32021(14) -0.50425(8) 0.43054(7) 0.0265(3) Uani 1 1 d . . .
H25 H 0.3963 -0.5450 0.4274 0.032 Uiso 1 1 calc R . .
C26 C 0.35115(13) -0.41395(8) 0.43876(6) 0.0212(2) Uani 1 1 d . . .
H26 H 0.4488 -0.3948 0.4408 0.025 Uiso 1 1 calc R . .
C27 C 0.44479(12) -0.21768(7) 0.46244(6) 0.0183(2) Uani 1 1 d . . .
C28 C 0.54199(13) -0.25581(8) 0.51914(6) 0.0214(2) Uani 1 1 d . . .
H28 H 0.5053 -0.2972 0.5493 0.026 Uiso 1 1 calc R . .
C29 C 0.68975(13) -0.23516(9) 0.53272(6) 0.0252(3) Uani 1 1 d . . .
H29 H 0.7515 -0.2629 0.5713 0.030 Uiso 1 1 calc R . .
C30 C 0.74757(13) -0.17431(9) 0.49038(7) 0.0273(3) Uani 1 1 d . . .
H30 H 0.8484 -0.1604 0.4994 0.033 Uiso 1 1 calc R . .
C31 C 0.65515(13) -0.13428(9) 0.43478(7) 0.0261(3) Uani 1 1 d . . .
H31 H 0.6924 -0.0919 0.4056 0.031 Uiso 1 1 calc R . .
C32 C 0.50741(13) -0.15598(8) 0.42150(6) 0.0216(2) Uani 1 1 d . . .
H32 H 0.4465 -0.1276 0.3830 0.026 Uiso 1 1 calc R . .
B1 B 0.27039(13) -0.24321(9) 0.44870(7) 0.0174(2) Uani 1 1 d . . .
N1 N 0.48269(10) 0.09385(6) 0.27688(5) 0.0193(2) Uani 1 1 d . . .
N2 N 0.75627(11) 0.08121(8) 0.17368(6) 0.0270(2) Uani 1 1 d . . .
O1 O 0.58316(9) 0.12447(6) 0.23635(4) 0.02400(19) Uani 1 1 d . . .
O2 O 0.64371(10) -0.02233(6) 0.23395(5) 0.0307(2) Uani 1 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'
B B 0.0013 0.0007 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 N2 130.04(12) . .
O2 C1 O1 120.88(10) . .
N2 C1 O1 109.07(10) . .
N1 C4 C5 117.69(11) . .
C4 C5 C6 119.66(11) . .
C5 C6 C7 120.04(11) . .
C8 C7 C6 119.37(11) . .
N1 C8 C7 118.04(11) . .
C14 C9 C10 115.23(10) . .
C14 C9 B1 125.15(10) . .
C10 C9 B1 119.21(10) . .
C11 C10 C9 122.75(11) . .
C12 C11 C10 120.14(11) . .
C11 C12 C13 119.08(11) . .
C12 C13 C14 120.15(11) . .
C13 C14 C9 122.63(11) . .
C16 C15 C20 114.94(11) . .
C16 C15 B1 122.14(10) . .
C20 C15 B1 122.85(10) . .
C17 C16 C15 122.90(12) . .
C18 C17 C16 120.03(12) . .
C19 C18 C17 119.09(11) . .
C18 C19 C20 120.10(12) . .
C19 C20 C15 122.90(12) . .
C26 C21 C22 115.39(11) . .
C26 C21 B1 125.14(10) . .
C22 C21 B1 119.30(10) . .
C23 C22 C21 122.60(11) . .
C22 C23 C24 120.36(11) . .
C25 C24 C23 119.04(12) . .
C24 C25 C26 120.01(12) . .
C21 C26 C25 122.60(11) . .
C32 C27 C28 114.95(10) . .
C32 C27 B1 123.97(10) . .
C28 C27 B1 121.05(10) . .
C29 C28 C27 122.59(11) . .
C30 C29 C28 120.57(11) . .
C31 C30 C29 118.62(11) . .
C30 C31 C32 120.21(12) . .
C31 C32 C27 123.04(11) . .
C27 B1 C21 112.13(9) . .
C27 B1 C9 111.64(9) . .
C21 B1 C9 102.96(9) . .
C27 B1 C15 107.06(9) . .
C21 B1 C15 110.12(9) . .
C9 B1 C15 113.01(9) . .
C8 N1 C4 125.19(10) . .
C8 N1 O1 117.28(9) . .
C4 N1 O1 117.53(9) . .
C1 N2 C2 125.32(11) . .
C1 N2 C3 117.54(11) . .
C2 N2 C3 117.12(11) . .
N1 O1 C1 109.61(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.2012(15) .
C1 N2 1.3303(16) .
C1 O1 1.4368(15) .
C2 N2 1.4608(18) .
C3 N2 1.4614(17) .
C4 N1 1.3397(15) .
C4 C5 1.3764(17) .
C5 C6 1.3853(18) .
C6 C7 1.3866(18) .
C7 C8 1.3746(17) .
C8 N1 1.3400(15) .
C9 C14 1.4034(16) .
C9 C10 1.4109(16) .
C9 B1 1.6506(16) .
C10 C11 1.3916(17) .
C11 C12 1.3883(19) .
C12 C13 1.3865(18) .
C13 C14 1.3989(16) .
C15 C16 1.4077(17) .
C15 C20 1.4073(16) .
C15 B1 1.6521(16) .
C16 C17 1.3974(16) .
C17 C18 1.3881(19) .
C18 C19 1.387(2) .
C19 C20 1.3970(17) .
C21 C26 1.4016(16) .
C21 C22 1.4119(16) .
C21 B1 1.6493(17) .
C22 C23 1.3882(18) .
C23 C24 1.3891(19) .
C24 C25 1.3870(19) .
C25 C26 1.4019(17) .
C27 C32 1.4030(16) .
C27 C28 1.4094(16) .
C27 B1 1.6485(16) .
C28 C29 1.3935(17) .
C29 C30 1.3892(19) .
C30 C31 1.3853(18) .
C31 C32 1.3970(17) .
N1 O1 1.3865(12) .
