#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:35:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180086 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/32/7053259.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_7053259
loop_
_publ_author_name
'Thakuria, Ranjit'
'Sarma, Bipul'
'Nangia, Ashwini'
_publ_section_title
;
 Supramolecular networks of a H-shaped aromatic phenol host
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              623
_journal_paper_doi               10.1039/b9nj00234k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C32 H26 O4, 1.5(C12 H8 N2)'
_chemical_formula_sum            'C50 H38 N3 O4'
_chemical_formula_weight         744.83
_chemical_name_common
;1:1.5 complex of 1,4-di(bis(4'-hydroxyphenyl)methyl)benzene
and Phenazine
;
_chemical_name_systematic
;
1:1.5 complex of 1,4-di[bis(4'-hydroxyphenyl)methyl]benzene and Phenazine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.0410(10)
_cell_angle_beta                 103.7210(10)
_cell_angle_gamma                102.7000(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2976(8)
_cell_length_b                   11.2084(9)
_cell_length_c                   18.4225(15)
_cell_measurement_reflns_used    4762
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.89
_cell_volume                     1987.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20835
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.9637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0799P)²+0.2065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1830
_reflns_number_gt                4071
_reflns_number_total             7790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00234k.txt
_cod_data_source_block           an608_1_Phez
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7053259
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 1.0151(3) 0.3584(3) 0.15413(15) 0.0663(7) Uani 1 1 d .
C2 C 1.0840(3) 0.4577(3) 0.12890(16) 0.0745(8) Uani 1 1 d .
H2 H 1.1781 0.4704 0.1336 0.089 Uiso 1 1 calc R
C3 C 1.0142(3) 0.5385(3) 0.09670(15) 0.0711(8) Uani 1 1 d .
H3 H 1.0622 0.6054 0.0797 0.085 Uiso 1 1 calc R
C4 C 0.8738(3) 0.5229(2) 0.08890(13) 0.0588(7) Uani 1 1 d .
C5 C 0.8089(3) 0.4239(3) 0.11716(16) 0.0719(8) Uani 1 1 d .
H5 H 0.7156 0.4122 0.1146 0.086 Uiso 1 1 calc R
C6 C 0.8783(3) 0.3422(3) 0.14897(17) 0.0758(8) Uani 1 1 d .
H6 H 0.8315 0.2759 0.1669 0.091 Uiso 1 1 calc R
C7 C 0.7983(3) 0.6135(2) 0.05218(14) 0.0611(7) Uani 1 1 d .
H7 H 0.8300 0.6273 0.0069 0.073 Uiso 1 1 calc R
C8 C 0.8372(3) 0.7400(2) 0.10226(14) 0.0604(7) Uani 1 1 d .
C9 C 0.8738(3) 0.7554(2) 0.18002(15) 0.0670(7) Uani 1 1 d .
H9 H 0.8791 0.6867 0.2037 0.080 Uiso 1 1 calc R
C10 C 0.9029(3) 0.8712(2) 0.22409(15) 0.0699(8) Uani 1 1 d .
H10 H 0.9277 0.8793 0.2766 0.084 Uiso 1 1 calc R
C11 C 0.8953(3) 0.9728(2) 0.19059(15) 0.0652(7) Uani 1 1 d .
C12 C 0.8590(4) 0.9600(3) 0.11336(17) 0.0928(10) Uani 1 1 d .
H12 H 0.8531 1.0290 0.0900 0.111 Uiso 1 1 calc R
C13 C 0.8310(3) 0.8445(3) 0.06993(16) 0.0894(10) Uani 1 1 d .
H13 H 0.8074 0.8372 0.0174 0.107 Uiso 1 1 calc R
C14 C 0.6432(3) 0.5577(2) 0.02461(14) 0.0586(7) Uani 1 1 d .
C15 C 0.5877(3) 0.4649(3) -0.03675(16) 0.0784(9) Uani 1 1 d .
H15 H 0.6459 0.4390 -0.0631 0.094 Uiso 1 1 calc R
C16 C 0.5517(3) 0.5916(3) 0.06076(15) 0.0780(9) Uani 1 1 d .
H16 H 0.5846 0.6544 0.1027 0.094 Uiso 1 1 calc R
C17 C 0.5846(3) 0.3852(3) 0.27619(15) 0.0723(8) Uani 1 1 d .
C18 C 0.6512(3) 0.2943(3) 0.28153(16) 0.0757(8) Uani 1 1 d .
H18 H 0.7379 0.3087 0.3155 0.091 Uiso 1 1 calc R
C19 C 0.5907(3) 0.1796(3) 0.23647(16) 0.0762(8) Uani 1 1 d .
H19 H 0.6389 0.1184 0.2403 0.091 Uiso 1 1 calc R
C20 C 0.4620(3) 0.1525(2) 0.18629(13) 0.0596(7) Uani 1 1 d .
C21 C 0.3960(3) 0.2450(3) 0.18310(18) 0.0974(11) Uani 1 1 d .
H21 H 0.3081 0.2300 0.1503 0.117 Uiso 1 1 calc R
C22 C 0.4560(4) 0.3612(3) 0.2275(2) 0.1104(13) Uani 1 1 d .
H22 H 0.4084 0.4228 0.2239 0.132 Uiso 1 1 calc R
C23 C 0.3972(3) 0.0271(2) 0.13543(14) 0.0621(7) Uani 1 1 d .
H23 H 0.2984 0.0219 0.1167 0.075 Uiso 1 1 calc R
C24 C 0.4080(3) -0.0788(2) 0.18016(13) 0.0592(7) Uani 1 1 d .
C25 C 0.3030(3) -0.1297(3) 0.21061(17) 0.0787(8) Uani 1 1 d .
H25 H 0.2236 -0.1008 0.2025 0.094 Uiso 1 1 calc R
C26 C 0.3142(4) -0.2242(3) 0.25341(18) 0.0866(9) Uani 1 1 d .
H26 H 0.2423 -0.2583 0.2734 0.104 Uiso 1 1 calc R
C27 C 0.4318(3) -0.2670(3) 0.26609(15) 0.0699(8) Uani 1 1 d .
C28 C 0.5363(3) -0.2184(2) 0.23626(14) 0.0659(7) Uani 1 1 d .
H28 H 0.6157 -0.2474 0.2448 0.079 Uiso 1 1 calc R
C29 C 0.5241(3) -0.1254(2) 0.19307(14) 0.0646(7) Uani 1 1 d .
H29 H 0.5955 -0.0934 0.1722 0.078 Uiso 1 1 calc R
C30 C 0.4521(3) 0.0146(2) 0.06553(13) 0.0602(7) Uani 1 1 d .
C31 C 0.4157(3) -0.0978(3) 0.01714(16) 0.0789(9) Uani 1 1 d .
H31 H 0.3579 -0.1659 0.0280 0.095 Uiso 1 1 calc R
C32 C 0.5375(3) 0.1114(3) 0.04649(15) 0.0744(8) Uani 1 1 d .
H32 H 0.5645 0.1885 0.0775 0.089 Uiso 1 1 calc R
C33 C 0.7250(4) 0.5064(3) 0.5895(2) 0.0924(10) Uani 1 1 d .
H33 H 0.6389 0.5074 0.5968 0.111 Uiso 1 1 calc R
C34 C 0.7419(4) 0.5004(3) 0.51893(18) 0.0838(9) Uani 1 1 d .
H34 H 0.6676 0.4966 0.4778 0.101 Uiso 1 1 calc R
C35 C 0.8727(3) 0.5001(2) 0.50755(16) 0.0701(8) Uani 1 1 d .
C36 C 1.0141(3) 0.4958(2) 0.42918(15) 0.0696(8) Uani 1 1 d .
C37 C 1.0381(4) 0.4901(3) 0.35584(16) 0.0886(10) Uani 1 1 d .
H37 H 0.9664 0.4872 0.3136 0.106 Uiso 1 1 calc R
C38 C 1.1640(4) 0.4890(3) 0.34779(18) 0.0957(11) Uani 1 1 d .
H38 H 1.1781 0.4850 0.2997 0.115 Uiso 1 1 calc R
C39 C 0.1458(4) 0.1528(3) 0.41455(19) 0.0802(9) Uani 1 1 d .
C40 C 0.2330(5) 0.1515(3) 0.3660(3) 0.1083(11) Uani 1 1 d .
H40 H 0.1950 0.1252 0.3141 0.130 Uiso 1 1 calc R
C41 C 0.3696(6) 0.1878(5) 0.3943(4) 0.1495(19) Uani 1 1 d .
H41 H 0.4271 0.1877 0.3623 0.179 Uiso 1 1 calc R
C42 C 0.4279(6) 0.2271(5) 0.4743(6) 0.180(4) Uani 1 1 d .
H42 H 0.5235 0.2514 0.4939 0.216 Uiso 1 1 calc R
C43 C 0.3468(7) 0.2293(5) 0.5216(4) 0.163(3) Uani 1 1 d .
H43 H 0.3867 0.2552 0.5733 0.195 Uiso 1 1 calc R
C44 C 0.2034(5) 0.1932(3) 0.4937(2) 0.1067(13) Uani 1 1 d .
C45 C -0.0124(6) 0.1619(4) 0.5106(2) 0.1073(13) Uani 1 1 d .
C46 C -0.1014(8) 0.1658(5) 0.5609(3) 0.163(3) Uani 1 1 d .
H46 H -0.0647 0.1936 0.6127 0.196 Uiso 1 1 calc R
C47 C -0.2354(10) 0.1287(7) 0.5306(5) 0.191(4) Uani 1 1 d .
H47 H -0.2925 0.1352 0.5624 0.230 Uiso 1 1 calc R
C48 C -0.2983(6) 0.0802(5) 0.4543(5) 0.160(2) Uani 1 1 d .
H48 H -0.3939 0.0516 0.4367 0.192 Uiso 1 1 calc R
C49 C -0.2167(5) 0.0753(4) 0.4054(3) 0.1156(13) Uani 1 1 d .
H49 H -0.2564 0.0441 0.3541 0.139 Uiso 1 1 calc R
C50 C -0.0708(4) 0.1186(3) 0.4341(2) 0.0849(9) Uani 1 1 d .
N1 N 0.8891(3) 0.4960(2) 0.43697(12) 0.0743(7) Uani 1 1 d .
N2 N 0.0087(3) 0.1157(2) 0.38588(14) 0.0767(7) Uani 1 1 d .
N3 N 0.1228(5) 0.1987(3) 0.54124(18) 0.1210(13) Uani 1 1 d .
O1 O 1.0895(2) 0.2800(2) 0.18479(12) 0.0935(7) Uani 1 1 d .
H1A H 1.0389 0.2249 0.1986 0.140 Uiso 1 1 calc R
O2 O 0.9197(2) 1.08984(16) 0.23133(11) 0.0870(6) Uani 1 1 d .
H2A H 0.9383 1.0865 0.2768 0.131 Uiso 1 1 calc R
O3 O 0.6417(2) 0.50328(18) 0.31936(11) 0.0943(7) Uani 1 1 d .
O4 O 0.4361(2) -0.36109(18) 0.30842(11) 0.0945(7) Uani 1 1 d .
H4 H 0.5093 -0.3806 0.3120 0.142 Uiso 1 1 calc R
H3A H 0.7329 0.5129 0.3551 0.142 Uiso 1 1 d R
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'
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
C6 C1 O1 122.8(3) . .
C6 C1 C2 119.6(3) . .
O1 C1 C2 117.6(3) . .
C1 C2 C3 120.1(3) . .
C2 C3 C4 121.6(3) . .
C5 C4 C3 116.5(3) . .
C5 C4 C7 122.9(2) . .
C3 C4 C7 120.6(2) . .
C6 C5 C4 121.9(3) . .
C1 C6 C5 120.1(3) . .
C14 C7 C8 113.1(2) . .
C14 C7 C4 111.7(2) . .
C8 C7 C4 112.6(2) . .
C9 C8 C13 117.1(2) . .
C9 C8 C7 122.9(2) . .
C13 C8 C7 120.0(2) . .
C8 C9 C10 121.5(2) . .
C11 C10 C9 120.1(2) . .
C10 C11 C12 119.5(2) . .
C10 C11 O2 122.8(2) . .
C12 C11 O2 117.7(2) . .
C11 C12 C13 120.0(3) . .
C8 C13 C12 121.8(3) . .
C15 C14 C16 115.9(2) . .
C15 C14 C7 120.9(3) . .
C16 C14 C7 123.1(2) . .
C14 C15 C16 122.2(3) . 2_665
C14 C16 C15 121.9(2) . 2_665
C18 C17 C22 119.2(3) . .
C18 C17 O3 122.4(3) . .
C22 C17 O3 118.4(3) . .
C17 C18 C19 119.9(3) . .
C20 C19 C18 122.5(3) . .
C21 C20 C19 116.4(3) . .
C21 C20 C23 121.3(2) . .
C19 C20 C23 122.3(2) . .
C20 C21 C22 121.8(3) . .
C17 C22 C21 120.2(3) . .
C20 C23 C24 111.32(19) . .
C20 C23 C30 112.7(2) . .
C24 C23 C30 112.9(2) . .
C25 C24 C29 117.7(3) . .
C25 C24 C23 120.6(3) . .
C29 C24 C23 121.7(2) . .
C24 C25 C26 120.8(3) . .
C27 C26 C25 120.0(3) . .
C28 C27 C26 120.2(3) . .
C28 C27 O4 122.7(3) . .
C26 C27 O4 117.1(3) . .
C27 C28 C29 119.6(3) . .
C28 C29 C24 121.7(3) . .
C32 C30 C31 116.3(2) . .
C32 C30 C23 123.1(2) . .
C31 C30 C23 120.6(2) . .
C32 C31 C30 121.8(3) 2_655 .
C30 C32 C31 121.9(2) . 2_655
C34 C33 C38 120.8(3) . 2_766
C33 C34 C35 119.9(3) . .
N1 C35 C34 119.5(3) . .
N1 C35 C36 120.8(3) . 2_766
C34 C35 C36 119.7(3) . 2_766
N1 C36 C37 120.1(3) . .
N1 C36 C35 122.0(3) . 2_766
C37 C36 C35 118.0(3) . 2_766
C38 C37 C36 120.1(3) . .
C37 C38 C33 121.5(3) . 2_766
N2 C39 C40 119.8(3) . .
N2 C39 C44 120.0(4) . .
C40 C39 C44 120.2(4) . .
C41 C40 C39 120.0(5) . .
C40 C41 C42 119.9(6) . .
C43 C42 C41 121.1(6) . .
C42 C43 C44 120.5(6) . .
N3 C44 C43 120.2(5) . .
N3 C44 C39 121.5(4) . .
C43 C44 C39 118.3(5) . .
N3 C45 C50 122.9(4) . .
N3 C45 C46 117.6(5) . .
C50 C45 C46 119.5(5) . .
C47 C46 C45 117.7(6) . .
C46 C47 C48 124.6(7) . .
C49 C48 C47 118.9(6) . .
C48 C49 C50 119.2(5) . .
N2 C50 C45 120.9(4) . .
N2 C50 C49 119.0(4) . .
C45 C50 C49 120.0(4) . .
C36 N1 C35 117.2(2) . .
C39 N2 C50 118.0(3) . .
C45 N3 C44 116.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.359(4) .
C1 O1 1.369(3) .
C1 C2 1.370(4) .
C2 C3 1.374(4) .
C3 C4 1.387(4) .
C4 C5 1.381(4) .
C4 C7 1.529(3) .
C5 C6 1.376(4) .
C7 C14 1.520(4) .
C7 C8 1.523(3) .
C8 C9 1.374(3) .
C8 C13 1.376(4) .
C9 C10 1.387(3) .
C10 C11 1.360(3) .
C11 C12 1.366(4) .
C11 O2 1.380(3) .
C12 C13 1.381(4) .
C14 C15 1.368(3) .
C14 C16 1.371(4) .
C15 C16 1.377(4) 2_665
C16 C15 1.377(4) 2_665
C17 C18 1.347(4) .
C17 C22 1.364(4) .
C17 O3 1.395(3) .
C18 C19 1.381(4) .
C19 C20 1.373(3) .
C20 C21 1.358(4) .
C20 C23 1.521(3) .
C21 C22 1.389(4) .
C23 C24 1.523(4) .
C23 C30 1.530(4) .
C24 C25 1.376(4) .
C24 C29 1.387(4) .
C25 C26 1.394(4) .
C26 C27 1.377(4) .
C27 C28 1.358(4) .
C27 O4 1.378(3) .
C28 C29 1.386(4) .
C30 C32 1.372(4) .
C30 C31 1.386(3) .
C31 C32 1.376(4) 2_655
C32 C31 1.376(4) 2_655
C33 C34 1.349(4) .
C33 C38 1.407(5) 2_766
C34 C35 1.412(4) .
C35 N1 1.348(3) .
C35 C36 1.428(4) 2_766
C36 N1 1.329(3) .
C36 C37 1.427(4) .
C36 C35 1.428(4) 2_766
C37 C38 1.342(4) .
C38 C33 1.407(4) 2_766
C39 N2 1.337(4) .
C39 C40 1.411(5) .
C39 C44 1.420(5) .
C40 C41 1.331(6) .
C41 C42 1.434(9) .
C42 C43 1.344(9) .
C43 C44 1.393(7) .
C44 N3 1.348(5) .
C45 N3 1.324(5) .
C45 C50 1.382(5) .
C45 C46 1.453(7) .
C46 C47 1.312(9) .
C47 C48 1.395(9) .
C48 C49 1.375(6) .
C49 C50 1.421(5) .
C50 N2 1.346(4) .
