#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/56/1515626.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_1515626
loop_
_publ_author_name
'Icli, Burcak'
'Sheepwash, Erin'
'Riis-Johannessen, Thomas'
'Schenk, Kurt'
'Filinchuk, Yaroslav'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Dative boron--nitrogen bonds in structural supramolecular chemistry:
 multicomponent assembly of prismatic organic cages
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              1719
_journal_paper_doi               10.1039/c1sc00320h
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C114 H60 B6 Cl12 N12 O12'
_chemical_formula_weight         2280.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           176
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.3139(9)
_cell_length_b                   14.3139(9)
_cell_length_c                   30.848(2)
_cell_measurement_reflns_used    4782
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      47.96
_cell_measurement_theta_min      2.87
_cell_volume                     5473.6(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      ' 248 frames, detector distance = 130 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6112
_diffrn_reflns_theta_full        47.97
_diffrn_reflns_theta_max         47.97
_diffrn_reflns_theta_min         2.86
_diffrn_source_current           1
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.330
_exptl_absorpt_correction_T_max  0.9632
_exptl_absorpt_correction_T_min  0.8272
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
;
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.00013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.796
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         1664
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      0.744
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0633P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                781
_reflns_number_total             1664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00320h.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               1515626
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
B1 B 0.6176(7) 0.8086(6) 0.8474(2) 0.090(2) Uani 1 1 d U
C11 C 0.6204(5) 0.8187(4) 0.79629(19) 0.0864(15) Uani 1 1 d U
C12 C 0.5257(5) 0.7738(4) 0.77266(15) 0.0919(17) Uani 1 1 d U
H12 H 0.4602 0.7428 0.7873 0.110 Uiso 1 1 calc R
C13 C 0.7154(5) 0.8643(4) 0.77300(16) 0.0935(17) Uani 1 1 d U
H13 H 0.7808 0.8958 0.7878 0.112 Uiso 1 1 calc R
C21 C 0.6621(7) 0.9007(5) 0.9088(3) 0.0935(18) Uani 1 1 d U
C22 C 0.5506(7) 0.8364(5) 0.9082(2) 0.0909(17) Uani 1 1 d U
C23 C 0.4878(5) 0.8274(4) 0.9431(3) 0.0982(18) Uani 1 1 d U
H23 H 0.4131 0.7857 0.9416 0.118 Uiso 1 1 calc R
C24 C 0.5374(8) 0.8814(6) 0.9804(2) 0.117(2) Uani 1 1 d U
C25 C 0.6475(9) 0.9485(6) 0.9805(2) 0.124(2) Uani 1 1 d U
C26 C 0.7129(5) 0.9609(5) 0.9447(3) 0.118(2) Uani 1 1 d U
H26 H 0.7870 1.0077 0.9452 0.142 Uiso 1 1 calc R
O27 O 0.7076(3) 0.8978(3) 0.87072(15) 0.0978(12) Uani 1 1 d U
O28 O 0.5179(3) 0.7871(3) 0.86871(13) 0.0904(11) Uani 1 1 d U
Cl29 Cl 0.45838(16) 0.86531(16) 1.02567(6) 0.1630(8) Uani 1 1 d U
Cl30 Cl 0.71071(19) 1.02085(18) 1.02831(6) 0.2002(10) Uani 1 1 d U
N31 N 0.7579(5) 0.4340(4) 0.86549(12) 0.0784(12) Uani 1 1 d U
C32 C 0.6566(10) 0.4166(7) 0.86569(14) 0.0780(14) Uani 1 1 d U
C33 C 0.6479(6) 0.5161(5) 0.86430(15) 0.0770(15) Uani 1 1 d U
C34 C 0.5468(5) 0.5082(5) 0.86233(15) 0.0885(16) Uani 1 1 d U
H34 H 0.4841 0.4412 0.8635 0.106 Uiso 1 1 calc R
C35 C 0.5413(5) 0.6019(6) 0.85861(15) 0.0877(16) Uani 1 1 d U
H35 H 0.4738 0.5962 0.8567 0.105 Uiso 1 1 calc R
N36 N 0.6277(5) 0.6987(4) 0.85765(11) 0.0827(12) Uani 1 1 d U
C37 C 0.7255(6) 0.7074(5) 0.86001(15) 0.0912(16) Uani 1 1 d U
H37 H 0.7867 0.7756 0.8594 0.109 Uiso 1 1 calc R
C38 C 0.7376(5) 0.6178(6) 0.86334(15) 0.0931(17) Uani 1 1 d U
H38 H 0.8062 0.6261 0.8649 0.112 Uiso 1 1 calc R
C41 C 0.5100(12) 0.9650(9) 0.2500 0.143(4) Uani 1 2 d SU
H41 H 0.5339 1.0386 0.2500 0.172 Uiso 1 2 calc SR
C42 C 0.5847(12) 0.9316(12) 0.2500 0.166(5) Uani 1 2 d SU
H42 H 0.6575 0.9838 0.2500 0.200 Uiso 1 2 calc SR
C43 C 0.5587(11) 0.8307(12) 0.2500 0.144(4) Uani 1 2 d SU
C44 C 0.4429(7) 0.7487(11) 0.2500 0.094(2) Uani 1 2 d SU
C45 C 0.4136(11) 0.6405(13) 0.2500 0.094(2) Uani 1 2 d SU
C46 C 0.4922(12) 0.5992(13) 0.2500 0.144(4) Uani 1 2 d SU
C47 C 0.5903(12) 0.6765(14) 0.2500 0.166(5) Uani 1 2 d SU
H47 H 0.6420 0.6553 0.2500 0.199 Uiso 1 2 calc SR
C48 C 0.6305(9) 0.7866(11) 0.2500 0.146(4) Uani 1 2 d SU
H48 H 0.7048 0.8331 0.2500 0.176 Uiso 1 2 calc SR
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'
B B 0.0090 0.0039 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0040
0 1 0 0.0780
0 -1 0 0.0520
1 0 0 0.0710
-1 0 0 0.0580
1 -1 0 0.0580
-1 1 0 0.0690
0 0 1 0.0150
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
O28 B1 O27 107.6(5) . .
O28 B1 C11 116.5(6) . .
O27 B1 C11 116.0(6) . .
O28 B1 N36 104.5(5) . .
O27 B1 N36 105.8(5) . .
C11 B1 N36 105.3(5) . .
C13 C11 C12 116.8(5) . .
C13 C11 B1 122.4(6) . .
C12 C11 B1 120.6(6) . .
C11 C12 C12 121.8(3) . 10_557
C11 C13 C13 121.4(3) . 10_557
O27 C21 C26 127.6(8) . .
O27 C21 C22 112.3(7) . .
C26 C21 C22 120.1(7) . .
C23 C22 O28 127.8(7) . .
C23 C22 C21 122.5(7) . .
O28 C22 C21 109.7(7) . .
C22 C23 C24 118.5(6) . .
C23 C24 C25 119.1(6) . .
C23 C24 Cl29 118.7(8) . .
C25 C24 Cl29 122.2(8) . .
C24 C25 C26 123.0(6) . .
C24 C25 Cl30 118.9(8) . .
C26 C25 Cl30 118.1(8) . .
C21 C26 C25 116.6(7) . .
C21 O27 B1 103.1(5) . .
C22 O28 B1 104.3(5) . .
C32 N31 C32 111.8(6) 3_665 .
N31 C32 N31 128.2(6) 2_655 .
N31 C32 C33 116.9(9) 2_655 .
N31 C32 C33 114.9(9) . .
C38 C33 C34 117.8(5) . .
C38 C33 C32 122.0(7) . .
C34 C33 C32 120.2(7) . .
C35 C34 C33 118.9(6) . .
N36 C35 C34 122.8(6) . .
C35 N36 C37 118.8(5) . .
C35 N36 B1 120.9(6) . .
C37 N36 B1 119.8(6) . .
N36 C37 C38 121.8(5) . .
C33 C38 C37 119.9(5) . .
C42 C41 C46 122.0(14) . 2_665
C43 C42 C41 123.2(16) . .
C42 C43 C48 127.8(16) . .
C42 C43 C44 117.9(16) . .
C48 C43 C44 114.4(13) . .
C45 C44 C45 117.3(9) . 2_665
C45 C44 C43 118.7(15) . .
C45 C44 C43 124.0(15) 2_665 .
C44 C45 C44 122.7(9) . 3_565
C44 C45 C46 124.6(15) . .
C44 C45 C46 112.7(15) 3_565 .
C47 C46 C41 127.9(17) . 3_565
C47 C46 C45 111.8(15) . .
C41 C46 C45 120.2(13) 3_565 .
C46 C47 C48 129.6(16) . .
C47 C48 C43 120.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O28 1.458(7) .
B1 O27 1.471(7) .
B1 C11 1.581(8) .
B1 N36 1.680(7) .
C11 C13 1.379(6) .
C11 C12 1.382(6) .
C12 C12 1.398(9) 10_557
C13 C13 1.419(10) 10_557
C21 O27 1.354(7) .
C21 C26 1.366(7) .
C21 C22 1.388(7) .
C22 C23 1.366(7) .
C22 O28 1.369(6) .
C23 C24 1.370(7) .
C24 C25 1.376(8) .
C24 Cl29 1.739(6) .
C25 C26 1.402(8) .
C25 Cl30 1.768(6) .
N31 C32 1.312(6) 3_665
N31 C32 1.342(6) .
C32 N31 1.312(6) 2_655
C32 C33 1.492(7) .
C33 C38 1.379(6) .
C33 C34 1.395(6) .
C34 C35 1.387(6) .
C35 N36 1.318(6) .
N36 C37 1.344(6) .
C37 C38 1.381(6) .
C41 C42 1.372(15) .
C41 C46 1.377(13) 2_665
C42 C43 1.300(13) .
C43 C48 1.450(14) .
C43 C44 1.476(13) .
C44 C45 1.388(9) .
C44 C45 1.402(9) 2_665
C45 C44 1.402(9) 3_565
C45 C46 1.509(15) .
C46 C47 1.281(13) .
C46 C41 1.377(13) 3_565
C47 C48 1.381(15) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.004 536.0 113.1
