#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/20/7202018.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_7202018
loop_
_publ_author_name
'Song, Yu-Fei'
'Kitson, Phil J.'
'Long, De-Liang'
'Parenty, Alexis D. C.'
'Thatcher, Robert J.'
'Cronin, Leroy'
_publ_section_title
;
 Supramolecular self-assembly and anion-dependence of copper(II)
 complexes with cationic dihydro-imidazo phenanthridinium
 (DIP)-containing ligands
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1243
_journal_paper_doi               10.1039/b802541j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C45 H38 B N3'
_chemical_formula_weight         631.59
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.445(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3685(7)
_cell_length_b                   18.5863(11)
_cell_length_c                   18.5508(11)
_cell_measurement_reflns_used    3714
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      2.3
_cell_volume                     3461.9(4)
_computing_cell_refinement       Apex
_computing_data_collection       Apex
_computing_data_reduction        Apex
_computing_molecular_graphics    Mercury
_computing_publication_material  Wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω & π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45379
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.9793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.13
_refine_diff_density_rms         0.03
_refine_ls_extinction_coef       0.0072(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0466
_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)+(0.0657P)²+0.6189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                2842
_reflns_number_total             4248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802541j.txt
_cod_data_source_block           ys02901
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7202018
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
N1 N 0.58558(19) 0.06900(11) 0.41819(11) 0.0449(6) Uani 1 1 d . . .
N2 N 0.5157(2) 0.09774(11) 0.29980(12) 0.0502(6) Uani 1 1 d . . .
N3 N 0.2607(3) 0.06832(16) 0.21838(13) 0.0800(8) Uani 1 1 d . . .
B B 0.4494(3) 0.23444(16) -0.02769(17) 0.0518(8) Uani 1 1 d . . .
C1 C 0.6449(2) 0.02885(14) 0.48108(14) 0.0443(7) Uani 1 1 d . . .
C2 C 0.6820(3) 0.06148(16) 0.55067(15) 0.0551(7) Uani 1 1 d . . .
H2 H 0.6662 0.1113 0.5561 0.066 Uiso 1 1 calc R . .
C3 C 0.7418(3) 0.02050(18) 0.61148(16) 0.0633(8) Uani 1 1 d . . .
H3 H 0.7672 0.0422 0.6593 0.076 Uiso 1 1 calc R . .
C4 C 0.7657(3) -0.05232(18) 0.60384(16) 0.0622(8) Uani 1 1 d . . .
H4 H 0.8066 -0.0802 0.6463 0.075 Uiso 1 1 calc R . .
C5 C 0.7301(3) -0.08377(16) 0.53498(16) 0.0582(8) Uani 1 1 d . . .
H5 H 0.7484 -0.1334 0.5302 0.070 Uiso 1 1 calc R . .
C6 C 0.6674(2) -0.04465(14) 0.47151(14) 0.0454(7) Uani 1 1 d . . .
C7 C 0.6243(2) -0.07578(14) 0.39753(14) 0.0473(7) Uani 1 1 d . . .
C8 C 0.6316(3) -0.14997(15) 0.38645(16) 0.0644(8) Uani 1 1 d . . .
H8 H 0.6677 -0.1804 0.4277 0.077 Uiso 1 1 calc R . .
C9 C 0.5875(4) -0.17945(16) 0.31679(19) 0.0794(10) Uani 1 1 d . . .
H9 H 0.5927 -0.2300 0.3105 0.095 Uiso 1 1 calc R . .
C10 C 0.5354(3) -0.13619(17) 0.25553(18) 0.0798(10) Uani 1 1 d . . .
H10 H 0.5059 -0.1570 0.2074 0.096 Uiso 1 1 calc R . .
C11 C 0.5265(3) -0.06347(16) 0.26461(15) 0.0639(8) Uani 1 1 d . . .
H11 H 0.4903 -0.0340 0.2226 0.077 Uiso 1 1 calc R . .
C12 C 0.5702(2) -0.03174(14) 0.33520(15) 0.0465(7) Uani 1 1 d . . .
C13 C 0.5566(2) 0.04423(14) 0.34829(15) 0.0448(7) Uani 1 1 d . . .
C14 C 0.5655(3) 0.14776(13) 0.41986(14) 0.0544(7) Uani 1 1 d . . .
H14A H 0.6513 0.1734 0.4375 0.065 Uiso 1 1 calc R . .
H14B H 0.5058 0.1607 0.4520 0.065 Uiso 1 1 calc R . .
C15 C 0.5017(3) 0.16426(14) 0.33884(15) 0.0635(8) Uani 1 1 d . . .
H15A H 0.4067 0.1771 0.3316 0.076 Uiso 1 1 calc R . .
H15B H 0.5482 0.2044 0.3210 0.076 Uiso 1 1 calc R . .
C16 C 0.4880(3) 0.09795(15) 0.21916(14) 0.0559(8) Uani 1 1 d . . .
H16A H 0.5551 0.0675 0.2041 0.067 Uiso 1 1 calc R . .
H16B H 0.4989 0.1476 0.2024 0.067 Uiso 1 1 calc R . .
C17 C 0.3512(3) 0.07154(14) 0.17943(14) 0.0486(7) Uani 1 1 d . . .
C18 C 0.3250(3) 0.05299(16) 0.10577(16) 0.0636(8) Uani 1 1 d . . .
H18 H 0.3920 0.0578 0.0793 0.076 Uiso 1 1 calc R . .
C19 C 0.2015(3) 0.02746(18) 0.07057(17) 0.0772(10) Uani 1 1 d . . .
H19 H 0.1824 0.0129 0.0199 0.093 Uiso 1 1 calc R . .
C20 C 0.1070(3) 0.0233(2) 0.10959(19) 0.0913(11) Uani 1 1 d . . .
H20 H 0.0200 0.0063 0.0868 0.110 Uiso 1 1 calc R . .
C21 C 0.1402(3) 0.0441(2) 0.18232(19) 0.1061(14) Uani 1 1 d . . .
H21 H 0.0734 0.0413 0.2092 0.127 Uiso 1 1 calc R . .
C22 C 0.4147(3) 0.25272(14) 0.05241(15) 0.0573(8) Uani 1 1 d . . .
C23 C 0.5010(3) 0.29249(16) 0.10803(17) 0.0734(9) Uani 1 1 d . . .
H23 H 0.5854 0.3058 0.1009 0.088 Uiso 1 1 calc R . .
C24 C 0.4691(5) 0.31347(19) 0.17337(19) 0.0940(12) Uani 1 1 d . . .
H24 H 0.5309 0.3409 0.2093 0.113 Uiso 1 1 calc R . .
C25 C 0.3496(6) 0.2950(2) 0.1864(2) 0.1001(14) Uani 1 1 d . . .
H25 H 0.3279 0.3093 0.2311 0.120 Uiso 1 1 calc R . .
C26 C 0.2615(4) 0.25544(19) 0.1341(2) 0.0865(11) Uani 1 1 d . . .
H26 H 0.1781 0.2420 0.1425 0.104 Uiso 1 1 calc R . .
C27 C 0.2939(3) 0.23477(15) 0.06845(17) 0.0677(9) Uani 1 1 d . . .
H27 H 0.2311 0.2073 0.0331 0.081 Uiso 1 1 calc R . .
C28 C 0.3655(3) 0.16324(14) -0.06657(14) 0.0504(7) Uani 1 1 d . . .
C29 C 0.4209(3) 0.09451(15) -0.06424(14) 0.0538(7) Uani 1 1 d . . .
H29 H 0.5128 0.0887 -0.0407 0.065 Uiso 1 1 calc R . .
C30 C 0.3489(3) 0.03458(16) -0.09444(16) 0.0615(8) Uani 1 1 d . . .
H30 H 0.3911 -0.0111 -0.0903 0.074 Uiso 1 1 calc R . .
C31 C 0.2161(3) 0.04065(18) -0.13054(16) 0.0666(9) Uani 1 1 d . . .
H31 H 0.1666 -0.0003 -0.1523 0.080 Uiso 1 1 calc R . .
C32 C 0.1561(3) 0.10739(19) -0.13457(17) 0.0740(9) Uani 1 1 d . . .
H32 H 0.0645 0.1128 -0.1590 0.089 Uiso 1 1 calc R . .
C33 C 0.2303(3) 0.16609(16) -0.10284(16) 0.0676(9) Uani 1 1 d . . .
H33 H 0.1866 0.2113 -0.1058 0.081 Uiso 1 1 calc R . .
C34 C 0.4122(3) 0.30584(14) -0.08239(15) 0.0519(7) Uani 1 1 d . . .
C35 C 0.3701(3) 0.30160(16) -0.15963(16) 0.0670(9) Uani 1 1 d . . .
H35 H 0.3573 0.2553 -0.1819 0.080 Uiso 1 1 calc R . .
C36 C 0.3459(3) 0.3618(2) -0.20604(18) 0.0773(10) Uani 1 1 d . . .
H36 H 0.3166 0.3558 -0.2584 0.093 Uiso 1 1 calc R . .
C37 C 0.3644(3) 0.42942(19) -0.1760(2) 0.0763(10) Uani 1 1 d . . .
H37 H 0.3496 0.4707 -0.2072 0.092 Uiso 1 1 calc R . .
C38 C 0.4045(3) 0.43678(16) -0.1002(2) 0.0683(9) Uani 1 1 d . . .
H38 H 0.4162 0.4834 -0.0786 0.082 Uiso 1 1 calc R . .
C39 C 0.4279(3) 0.37653(15) -0.05504(17) 0.0584(8) Uani 1 1 d . . .
H39 H 0.4562 0.3834 -0.0027 0.070 Uiso 1 1 calc R . .
C40 C 0.6092(3) 0.21590(14) -0.01562(15) 0.0529(7) Uani 1 1 d . . .
C41 C 0.6766(3) 0.22729(14) -0.07157(17) 0.0597(8) Uani 1 1 d . . .
H41 H 0.6311 0.2514 -0.1157 0.072 Uiso 1 1 calc R . .
C42 C 0.8070(3) 0.20483(16) -0.0652(2) 0.0722(9) Uani 1 1 d . . .
H42 H 0.8477 0.2127 -0.1051 0.087 Uiso 1 1 calc R . .
C43 C 0.8767(3) 0.17143(17) -0.0016(2) 0.0788(10) Uani 1 1 d . . .
H43 H 0.9662 0.1568 0.0033 0.095 Uiso 1 1 calc R . .
C44 C 0.8158(3) 0.15937(16) 0.0549(2) 0.0734(9) Uani 1 1 d . . .
H44 H 0.8632 0.1362 0.0993 0.088 Uiso 1 1 calc R . .
C45 C 0.6856(3) 0.18086(15) 0.04739(16) 0.0615(8) Uani 1 1 d . . .
H45 H 0.6457 0.1713 0.0873 0.074 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 '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'
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'
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
C13 N1 C1 125.0(2) . . ?
C13 N1 C14 111.2(2) . . ?
C1 N1 C14 123.2(2) . . ?
C13 N2 C16 130.1(2) . . ?
C13 N2 C15 110.5(2) . . ?
C16 N2 C15 119.4(2) . . ?
C17 N3 C21 116.3(3) . . ?
C28 B C22 110.5(2) . . ?
C28 B C40 107.1(2) . . ?
C22 B C40 111.0(2) . . ?
C28 B C34 111.0(2) . . ?
C22 B C34 108.5(2) . . ?
C40 B C34 108.8(2) . . ?
C2 C1 N1 120.4(2) . . ?
C2 C1 C6 121.7(2) . . ?
N1 C1 C6 117.9(2) . . ?
C3 C2 C1 118.9(3) . . ?
C2 C3 C4 120.8(3) . . ?
C5 C4 C3 119.8(3) . . ?
C4 C5 C6 121.6(3) . . ?
C5 C6 C1 117.1(2) . . ?
C5 C6 C7 123.9(3) . . ?
C1 C6 C7 119.0(2) . . ?
C8 C7 C12 118.4(2) . . ?
C8 C7 C6 121.1(2) . . ?
C12 C7 C6 120.5(2) . . ?
C9 C8 C7 120.9(3) . . ?
C8 C9 C10 120.7(3) . . ?
C11 C10 C9 119.8(3) . . ?
C10 C11 C12 120.9(3) . . ?
C11 C12 C7 119.3(2) . . ?
C11 C12 C13 123.0(2) . . ?
C7 C12 C13 117.6(2) . . ?
N2 C13 N1 110.7(2) . . ?
N2 C13 C12 129.9(2) . . ?
N1 C13 C12 119.4(2) . . ?
N1 C14 C15 102.0(2) . . ?
N2 C15 C14 104.4(2) . . ?
N2 C16 C17 115.0(2) . . ?
N3 C17 C18 122.9(3) . . ?
N3 C17 C16 117.2(2) . . ?
C18 C17 C16 119.9(3) . . ?
C19 C18 C17 119.5(3) . . ?
C20 C19 C18 118.6(3) . . ?
C19 C20 C21 118.3(3) . . ?
N3 C21 C20 124.3(3) . . ?
C23 C22 C27 114.3(3) . . ?
C23 C22 B 122.1(3) . . ?
C27 C22 B 123.4(3) . . ?
C24 C23 C22 123.0(4) . . ?
C25 C24 C23 120.6(4) . . ?
C24 C25 C26 119.0(4) . . ?
C25 C26 C27 120.2(4) . . ?
C26 C27 C22 122.9(3) . . ?
C29 C28 C33 113.9(3) . . ?
C29 C28 B 123.6(2) . . ?
C33 C28 B 122.5(2) . . ?
C30 C29 C28 123.3(3) . . ?
C31 C30 C29 120.4(3) . . ?
C30 C31 C32 118.8(3) . . ?
C33 C32 C31 119.5(3) . . ?
C32 C33 C28 124.2(3) . . ?
C35 C34 C39 113.8(2) . . ?
C35 C34 B 123.4(2) . . ?
C39 C34 B 122.7(2) . . ?
C34 C35 C36 123.5(3) . . ?
C37 C36 C35 120.0(3) . . ?
C36 C37 C38 119.1(3) . . ?
C37 C38 C39 120.2(3) . . ?
C38 C39 C34 123.5(3) . . ?
C45 C40 C41 113.9(3) . . ?
C45 C40 B 123.4(3) . . ?
C41 C40 B 122.4(2) . . ?
C42 C41 C40 123.0(3) . . ?
C43 C42 C41 120.1(3) . . ?
C42 C43 C44 119.3(3) . . ?
C43 C44 C45 120.1(3) . . ?
C44 C45 C40 123.7(3) . . ?
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
N1 C13 1.338(3) . ?
N1 C1 1.392(3) . ?
N1 C14 1.480(3) . ?
N2 C13 1.337(3) . ?
N2 C16 1.451(3) . ?
N2 C15 1.458(3) . ?
N3 C17 1.321(3) . ?
N3 C21 1.340(4) . ?
B C28 1.648(4) . ?
B C22 1.649(4) . ?
B C40 1.652(4) . ?
B C34 1.656(4) . ?
C1 C2 1.391(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.374(4) . ?
C3 C4 1.390(4) . ?
C4 C5 1.369(4) . ?
C5 C6 1.398(3) . ?
C6 C7 1.453(3) . ?
C7 C8 1.399(4) . ?
C7 C12 1.413(3) . ?
C8 C9 1.373(4) . ?
C9 C10 1.387(4) . ?
C10 C11 1.368(4) . ?
C11 C12 1.404(3) . ?
C12 C13 1.446(4) . ?
C14 C15 1.515(3) . ?
C16 C17 1.508(4) . ?
C17 C18 1.369(4) . ?
C18 C19 1.368(4) . ?
C19 C20 1.358(4) . ?
C20 C21 1.363(4) . ?
C22 C23 1.397(4) . ?
C22 C27 1.398(4) . ?
C23 C24 1.390(5) . ?
C24 C25 1.364(5) . ?
C25 C26 1.369(5) . ?
C26 C27 1.395(4) . ?
C28 C29 1.397(3) . ?
C28 C33 1.397(4) . ?
C29 C30 1.380(4) . ?
C30 C31 1.378(4) . ?
C31 C32 1.381(4) . ?
C32 C33 1.379(4) . ?
C34 C35 1.392(4) . ?
C34 C39 1.403(4) . ?
C35 C36 1.396(4) . ?
C36 C37 1.369(4) . ?
C37 C38 1.370(4) . ?
C38 C39 1.383(4) . ?
C40 C45 1.399(4) . ?
C40 C41 1.404(4) . ?
C41 C42 1.392(4) . ?
C42 C43 1.370(4) . ?
C43 C44 1.370(4) . ?
C44 C45 1.381(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653631
