#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:54:31 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180362 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/31/7203149.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_7203149
loop_
_publ_author_name
'Bacchi, Alessia'
'Bosetti, Elsa'
'Carcelli, Mauro'
'Pelagatti, Paolo'
'Pelizzi, Giancarlo'
'Rogolino, Dominga'
_publ_section_title
;
 Triarylcarbinol derivatives barter intermolecular interactions to
 accommodate substituents and create polymorphs
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              233
_journal_paper_doi               10.1039/b513876k
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C23 H26 N2 O'
_chemical_formula_weight         346.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   25.078(2)
_cell_length_b                   25.078(2)
_cell_length_c                   25.078(2)
_cell_measurement_temperature    123(2)
_cell_volume                     15772(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54138
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11699
_diffrn_reflns_theta_full        60.05
_diffrn_reflns_theta_max         60.05
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5952
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3924
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.2378
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2691
_reflns_number_gt                880
_reflns_number_total             3924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513876k.txt
_cod_data_source_block           alpha-MG-cryo
_cod_database_code               7203149
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'z, x, y'
'y, z, x'
'-z+1/2, -x, y+1/2'
'-y, z+1/2, -x+1/2'
'z+1/2, -x+1/2, -y'
'-y+1/2, -z, x+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'-z, -x, -y'
'-y, -z, -x'
'z-1/2, x, -y-1/2'
'y, -z-1/2, x-1/2'
'-z-1/2, x-1/2, y'
'y-1/2, z, -x-1/2'
'z, -x-1/2, y-1/2'
'-y-1/2, z-1/2, x'
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
O1 O 0.8050(2) 0.3267(2) 0.1025(2) 0.1505(17) Uani 1 1 d D . .
H1 H 0.8303 0.3087 0.1150 0.21(5) Uiso 1 1 calc RD . .
O2 O 0.8948(2) 0.3948(2) 0.1052(2) 0.338(8) Uani 1 3 d SD . .
H2 H 0.9109 0.3878 0.1337 0.200 Uiso 0.33 1 calc PRD . .
N1 N 0.6529(3) 0.1528(4) 0.2068(4) 0.212(3) Uani 1 1 d . . .
N2 N 0.8957(3) 0.1660(3) -0.0719(3) 0.180(3) Uani 1 1 d . . .
N3 N 1.0353(7) 0.2909(6) -0.0618(5) 0.193(5) Uani 0.67 1 d P . .
C1 C 0.7715(3) 0.2929(3) 0.0698(3) 0.128(2) Uani 1 1 d D . .
C2 C 0.74150(19) 0.2544(3) 0.1089(3) 0.127(2) Uani 1 1 d G . .
C3 C 0.7210(3) 0.2728(2) 0.1570(4) 0.143(2) Uani 1 1 d G . .
H3 H 0.7276 0.3085 0.1679 0.171 Uiso 1 1 calc R . .
C4 C 0.6909(2) 0.2391(4) 0.18902(19) 0.150(3) Uani 1 1 d G . .
H4 H 0.6769 0.2517 0.2219 0.180 Uiso 1 1 calc R . .
C5 C 0.6814(2) 0.1869(4) 0.1730(3) 0.167(3) Uani 1 1 d G . .
C6 C 0.7018(3) 0.16845(19) 0.1249(4) 0.183(3) Uani 1 1 d G . .
H6 H 0.6953 0.1328 0.1139 0.220 Uiso 1 1 calc R . .
C7 C 0.7319(2) 0.2022(4) 0.09284(19) 0.164(3) Uani 1 1 d G . .
H7 H 0.7459 0.1896 0.0600 0.197 Uiso 1 1 calc R . .
C8 C 0.7316(3) 0.3298(3) 0.04060(17) 0.126(2) Uani 1 1 d G . .
C9 C 0.7493(2) 0.3799(4) 0.0247(3) 0.145(3) Uani 1 1 d G . .
H9 H 0.7843 0.3913 0.0335 0.174 Uiso 1 1 calc R . .
C10 C 0.7157(4) 0.41331(17) -0.0041(2) 0.159(3) Uani 1 1 d G . .
H10 H 0.7278 0.4475 -0.0149 0.191 Uiso 1 1 calc R . .
C11 C 0.6644(4) 0.3966(3) -0.01695(17) 0.188(4) Uani 1 1 d G . .
H11 H 0.6415 0.4195 -0.0366 0.225 Uiso 1 1 calc R . .
C12 C 0.64676(19) 0.3466(4) -0.0011(3) 0.176(3) Uani 1 1 d G . .
H12 H 0.6117 0.3352 -0.0099 0.211 Uiso 1 1 calc R . .
C13 C 0.6803(4) 0.31316(19) 0.0277(2) 0.153(3) Uani 1 1 d G . .
H13 H 0.6683 0.2789 0.0386 0.184 Uiso 1 1 calc R . .
C14 C 0.8053(3) 0.26182(19) 0.0293(3) 0.127(2) Uani 1 1 d G . .
C15 C 0.8526(3) 0.2395(3) 0.0475(2) 0.144(2) Uani 1 1 d G . .
H15 H 0.8642 0.2459 0.0830 0.173 Uiso 1 1 calc R . .
C16 C 0.88304(19) 0.2077(2) 0.0137(4) 0.152(3) Uani 1 1 d G . .
H16 H 0.9154 0.1925 0.0262 0.183 Uiso 1 1 calc R . .
C17 C 0.8661(3) 0.1983(2) -0.0382(3) 0.140(2) Uani 1 1 d G . .
C18 C 0.8187(3) 0.2207(3) -0.0564(2) 0.170(3) Uani 1 1 d G . .
H18 H 0.8072 0.2142 -0.0919 0.205 Uiso 1 1 calc R . .
C19 C 0.7883(2) 0.2524(2) -0.0226(4) 0.172(3) Uani 1 1 d G . .
H19 H 0.7560 0.2677 -0.0350 0.207 Uiso 1 1 calc R . .
C20 C 0.6303(4) 0.1040(5) 0.1815(5) 0.267(6) Uani 1 1 d . . .
H20A H 0.6160 0.0804 0.2092 0.401 Uiso 1 1 calc R . .
H20B H 0.6583 0.0854 0.1617 0.401 Uiso 1 1 calc R . .
H20C H 0.6016 0.1142 0.1570 0.401 Uiso 1 1 calc R . .
C21 C 0.6208(4) 0.1739(4) 0.2491(4) 0.262(5) Uani 1 1 d . . .
H21A H 0.6420 0.1991 0.2701 0.393 Uiso 1 1 calc R . .
H21B H 0.6087 0.1447 0.2720 0.393 Uiso 1 1 calc R . .
H21C H 0.5899 0.1924 0.2340 0.393 Uiso 1 1 calc R . .
C22 C 0.9447(5) 0.1391(4) -0.0519(4) 0.313(7) Uani 1 1 d . . .
H22A H 0.9709 0.1660 -0.0412 0.470 Uiso 1 1 calc R . .
H22B H 0.9598 0.1167 -0.0802 0.470 Uiso 1 1 calc R . .
H22C H 0.9357 0.1168 -0.0211 0.470 Uiso 1 1 calc R . .
C23 C 0.8720(3) 0.1443(3) -0.1183(4) 0.195(3) Uani 1 1 d . . .
H23A H 0.8369 0.1296 -0.1093 0.292 Uiso 1 1 calc R . .
H23B H 0.8947 0.1158 -0.1324 0.292 Uiso 1 1 calc R . .
H23C H 0.8680 0.1723 -0.1452 0.292 Uiso 1 1 calc R . .
C24 C 0.9291(5) 0.4291(5) 0.0709(5) 0.273(14) Uani 1 3 d SD . .
C25 C 0.9589(5) 0.3931(4) 0.0345(3) 0.188(4) Uani 1 1 d G . .
C26 C 0.9335(2) 0.3514(5) 0.0082(4) 0.257(6) Uani 1 1 d G . .
H26 H 0.8965 0.3454 0.0134 0.308 Uiso 1 1 calc R . .
C27 C 0.9624(5) 0.3185(2) -0.0258(3) 0.226(6) Uani 1 1 d G . .
H27 H 0.9451 0.2900 -0.0438 0.271 Uiso 1 1 calc R . .
C28 C 1.0166(5) 0.3272(3) -0.0335(3) 0.208(6) Uani 1 1 d G . .
H28 H 1.0363 0.3047 -0.0567 0.250 Uiso 0.33 1 calc PR . .
C29 C 1.0419(2) 0.3689(4) -0.0072(4) 0.201(5) Uani 1 1 d G . .
H29 H 1.0790 0.3749 -0.0124 0.241 Uiso 1 1 calc R . .
C30 C 1.0131(5) 0.4019(2) 0.0268(3) 0.189(4) Uani 1 1 d G . .
H30 H 1.0304 0.4304 0.0448 0.227 Uiso 1 1 calc R . .
C31 C 1.0858(7) 0.2966(6) -0.0763(6) 0.240(8) Uani 0.67 1 d P . .
H31A H 1.0897 0.3290 -0.0978 0.361 Uiso 0.67 1 calc PR . .
H31B H 1.0969 0.2656 -0.0973 0.361 Uiso 0.67 1 calc PR . .
H31C H 1.1082 0.2994 -0.0444 0.361 Uiso 0.67 1 calc PR . .
C32 C 1.0056(5) 0.2615(6) -0.0988(6) 0.263(9) Uani 0.67 1 d P . .
H32A H 0.9941 0.2279 -0.0824 0.395 Uiso 0.67 1 calc PR . .
H32B H 1.0276 0.2538 -0.1301 0.395 Uiso 0.67 1 calc PR . .
H32C H 0.9742 0.2820 -0.1096 0.395 Uiso 0.67 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
C5 N1 C21 120.6(9) . . ?
C5 N1 C20 116.0(9) . . ?
C21 N1 C20 113.9(9) . . ?
C17 N2 C23 120.1(8) . . ?
C17 N2 C22 120.0(8) . . ?
C23 N2 C22 116.7(8) . . ?
C31 N3 C32 112.6(12) . . ?
O1 C1 C14 110.7(6) . . ?
O1 C1 C8 107.0(6) . . ?
C14 C1 C8 110.3(6) . . ?
O1 C1 C2 106.6(6) . . ?
C14 C1 C2 111.4(6) . . ?
C8 C1 C2 110.7(6) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 121.0(8) . . ?
C7 C2 C1 118.8(8) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 N1 119.2(9) . . ?
C6 C5 N1 120.7(9) . . ?
C5 C6 C7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C1 118.0(8) . . ?
C13 C8 C1 121.9(8) . . ?
C10 C9 C8 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C8 120.0 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 C1 117.3(7) . . ?
C19 C14 C1 122.5(7) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
N2 C17 C18 119.5(8) . . ?
N2 C17 C16 120.5(8) . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C25 C24 C25 111.7(8) 11_645 . ?
C25 C24 C25 111.7(8) 11_645 12_556 ?
C25 C24 C25 111.7(8) . 12_556 ?
C25 C24 O2 107.1(9) 11_645 . ?
C25 C24 O2 107.1(9) . . ?
C25 C24 O2 107.1(9) 12_556 . ?
C26 C25 C30 120.0 . . ?
C26 C25 C24 121.3(12) . . ?
C30 C25 C24 118.7(12) . . ?
C25 C26 C27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C25 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.447(6) . ?
O2 C24 1.49(2) . ?
N1 C5 1.399(8) . ?
N1 C21 1.432(9) . ?
N1 C20 1.491(11) . ?
N2 C17 1.387(7) . ?
N2 C23 1.415(8) . ?
N2 C22 1.490(9) . ?
N3 C31 1.326(15) . ?
N3 C32 1.400(16) . ?
C1 C14 1.534(7) . ?
C1 C8 1.548(7) . ?
C1 C2 1.568(7) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C24 C25 1.485(7) 11_645 ?
C24 C25 1.485(7) . ?
C24 C25 1.485(7) 12_556 ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O1 0.84 2.23 2.971(10) 146.7 11_645
O2 H2 O1 0.84 2.33 2.827(9) 118.6 11_645
