#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:28:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179580 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/45/4504512.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_4504512
loop_
_publ_author_name
'Jayaraman, Akhila'
'Balasubramaniam, Venkataramanan'
'Valiyaveettil, Suresh'
_publ_section_title
;
 Self-Assembly of Pentaphenol Adducts:  Formation of 3D Network and
 Ladder-type Supramolecular Structures in the Solid State
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              636
_journal_paper_doi               10.1021/cg050250x
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C39 H36 N4 O7'
_chemical_formula_weight         672.72
_chemical_name_systematic
; 
 ? 
;
_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                85.2550(10)
_cell_angle_beta                 87.5750(10)
_cell_angle_gamma                78.6550(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1552(6)
_cell_length_b                   11.6299(7)
_cell_length_c                   14.7513(8)
_cell_measurement_reflns_used    6583
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.718
_cell_measurement_theta_min      2.28
_cell_volume                     1701.69(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0795
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17517
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_correction_T_min  0.9601
_exptl_absorpt_correction_type   'Sadabs,(Sheldrick 2001)'
_exptl_crystal_colour            Belge
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0546
_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)+(0.0793P)²+0.3830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                4989
_reflns_number_total             5970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050250xsi20050603_112329.cif
_cod_data_source_block           2110
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504512
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
O1 O 0.43086(13) 0.52944(12) 0.31663(10) 0.0421(3) Uani 1 1 d
H1A H 0.501(3) 0.466(2) 0.3359(17) 0.063(7) Uiso 1 1 d
O2 O 0.22837(14) 0.68636(11) 0.25260(10) 0.0432(4) Uani 1 1 d
H2A H 0.177(3) 0.735(2) 0.212(2) 0.072(8) Uiso 1 1 d
O3 O 0.01825(13) 0.61960(11) 0.17206(10) 0.0411(3) Uani 1 1 d
H3A H -0.036(3) 0.586(2) 0.1526(18) 0.058(7) Uiso 1 1 d
O4 O 0.01895(15) 0.13099(15) 0.29568(10) 0.0548(4) Uani 1 1 d
O5 O 0.34944(13) -0.03859(11) 0.24270(9) 0.0395(3) Uani 1 1 d
H5A H 0.401(3) -0.111(3) 0.2589(19) 0.072(8) Uiso 1 1 d
C1 C 0.24917(16) 0.20056(14) 0.21227(12) 0.0286(4) Uani 1 1 d
H1 H 0.2405(17) 0.1658(15) 0.2706(13) 0.024(4) Uiso 1 1 d
C2 C 0.23887(16) 0.33181(14) 0.22292(11) 0.0288(4) Uani 1 1 d
H2 H 0.978(3) 0.251(3) 0.639(2) 0.087(9) Uiso 1 1 d
C3 C 0.12941(17) 0.41483(15) 0.19225(11) 0.0293(4) Uani 1 1 d
H3 H 0.0587(19) 0.3939(15) 0.1614(13) 0.029(4) Uiso 1 1 d
C4 C 0.12208(16) 0.53383(15) 0.20271(12) 0.0309(4) Uani 1 1 d
H4 H -0.057(3) 0.113(3) 0.318(2) 0.081(9) Uiso 1 1 d
C5 C 0.22589(17) 0.57072(15) 0.24295(12) 0.0322(4) Uani 1 1 d
C6 C 0.33426(17) 0.48729(15) 0.27584(12) 0.0322(4) Uani 1 1 d
C7 C 0.34048(17) 0.36897(15) 0.26617(12) 0.0319(4) Uani 1 1 d
H7 H 0.422(2) 0.3094(17) 0.2907(13) 0.036(5) Uiso 1 1 d
C8 C 0.13352(16) 0.17736(14) 0.15897(12) 0.0301(4) Uani 1 1 d
C9 C 0.13582(18) 0.19185(15) 0.06497(13) 0.0346(4) Uani 1 1 d
H9 H 0.214(2) 0.2151(18) 0.0324(15) 0.043(5) Uiso 1 1 d
C10 C 0.03203(19) 0.17463(17) 0.01392(14) 0.0413(4) Uani 1 1 d
H10 H 0.039(2) 0.1869(19) -0.0536(17) 0.050(6) Uiso 1 1 d
C11 C -0.0777(2) 0.1400(2) 0.05863(16) 0.0494(5) Uani 1 1 d
H11 H -0.146(3) 0.126(2) 0.0217(17) 0.060(7) Uiso 1 1 d
C12 C -0.0837(2) 0.1260(2) 0.15158(16) 0.0522(6) Uani 1 1 d
H12 H -0.162(3) 0.105(2) 0.1832(19) 0.070(8) Uiso 1 1 d
C13 C 0.02102(18) 0.14461(17) 0.20346(13) 0.0390(4) Uani 1 1 d
C14 C 0.38148(16) 0.14245(15) 0.16882(12) 0.0299(4) Uani 1 1 d
C15 C 0.45656(18) 0.20350(17) 0.10857(13) 0.0365(4) Uani 1 1 d
H15 H 0.425(2) 0.290(2) 0.0962(16) 0.053(6) Uiso 1 1 d
C16 C 0.57121(19) 0.14678(19) 0.06454(15) 0.0440(5) Uani 1 1 d
H16 H 0.622(2) 0.189(2) 0.0229(17) 0.056(6) Uiso 1 1 d
C17 C 0.61366(19) 0.02736(19) 0.08127(15) 0.0458(5) Uani 1 1 d
H17 H 0.691(2) -0.0111(19) 0.0501(15) 0.050(6) Uiso 1 1 d
C18 C 0.54171(19) -0.03540(18) 0.14148(15) 0.0420(5) Uani 1 1 d
H18 H 0.572(2) -0.122(2) 0.1570(17) 0.064(7) Uiso 1 1 d
C19 C 0.42572(16) 0.02124(15) 0.18460(12) 0.0324(4) Uani 1 1 d
N1 N 0.64911(16) 0.39271(15) 0.38728(12) 0.0471(4) Uani 1 1 d
N2 N 1.28212(18) 0.28267(19) 0.59561(16) 0.0623(5) Uani 1 1 d
C20 C 0.7619(2) 0.3976(2) 0.33989(16) 0.0572(6) Uani 1 1 d
H20 H 0.759(3) 0.414(3) 0.274(2) 0.085(9) Uiso 1 1 d
C21 C 0.8868(2) 0.3744(2) 0.37762(15) 0.0529(6) Uani 1 1 d
H21 H 0.961(3) 0.384(2) 0.3385(19) 0.075(8) Uiso 1 1 d
C22 C 0.89911(18) 0.34413(17) 0.46949(13) 0.0379(4) Uani 1 1 d
C23 C 0.7822(2) 0.3361(2) 0.51863(15) 0.0500(5) Uani 1 1 d
H23 H 0.779(3) 0.317(2) 0.5837(19) 0.066(7) Uiso 1 1 d
C24 C 0.6611(2) 0.3614(2) 0.47534(16) 0.0524(6) Uani 1 1 d
H24 H 0.579(3) 0.357(2) 0.5125(17) 0.063(7) Uiso 1 1 d
C25 C 1.1743(3) 0.2553(3) 0.6392(2) 0.0774(8) Uani 1 1 d
H25 H 1.185(3) 0.210(3) 0.701(2) 0.078(8) Uiso 1 1 d
C26 C 1.0494(2) 0.2724(3) 0.60104(18) 0.0719(8) Uani 1 1 d
C27 C 1.03173(18) 0.32160(17) 0.51356(14) 0.0411(5) Uani 1 1 d
C28 C 1.1435(2) 0.3506(3) 0.46837(19) 0.0638(7) Uani 1 1 d
H28 H 1.135(3) 0.393(3) 0.406(2) 0.087(9) Uiso 1 1 d
C29 C 1.2647(2) 0.3288(3) 0.5114(2) 0.0725(8) Uani 1 1 d
H29 H 1.342(3) 0.347(3) 0.474(2) 0.093(10) Uiso 1 1 d
N3 N 0.79693(16) 0.54425(15) 0.10192(11) 0.0425(4) Uani 1 1 d
C30 C 0.6616(2) 0.0925(2) 0.34025(16) 0.0537(6) Uani 1 1 d
H30 H 0.654(3) 0.122(2) 0.279(2) 0.067(7) Uiso 1 1 d
C31 C 0.5500(2) 0.0635(2) 0.38617(14) 0.0478(5) Uani 1 1 d
H31 H 0.460(3) 0.079(2) 0.3522(19) 0.074(8) Uiso 1 1 d
C32 C 0.55886(17) 0.01718(16) 0.47454(12) 0.0342(4) Uani 1 1 d
C33 C 0.6829(2) 0.0050(3) 0.51365(16) 0.0605(7) Uani 1 1 d
H33 H 0.706(3) -0.032(3) 0.577(2) 0.090(9) Uiso 1 1 d
C34 C 0.7886(2) 0.0360(3) 0.46229(17) 0.0619(7) Uani 1 1 d
H34 H 0.870(3) 0.031(2) 0.491(2) 0.077(8) Uiso 1 1 d
N4 N 0.78147(16) 0.07835(16) 0.37625(12) 0.0479(4) Uani 1 1 d
C35 C 0.6747(2) 0.59764(19) 0.12849(15) 0.0470(5) Uani 1 1 d
H35 H 0.667(2) 0.649(2) 0.1768(16) 0.050(6) Uiso 1 1 d
C36 C 0.5571(2) 0.58265(19) 0.09155(14) 0.0440(5) Uani 1 1 d
H36 H 0.475(3) 0.625(2) 0.1106(17) 0.059(7) Uiso 1 1 d
C37 C 0.56208(17) 0.50835(15) 0.02180(11) 0.0332(4) Uani 1 1 d
C38 C 0.6891(2) 0.4508(2) -0.00424(14) 0.0448(5) Uani 1 1 d
H38 H 0.698(2) 0.395(2) -0.0482(16) 0.048(6) Uiso 1 1 d
C39 C 0.8011(2) 0.4711(2) 0.03661(15) 0.0473(5) Uani 1 1 d
H39 H 0.885(2) 0.4345(19) 0.0154(15) 0.047(6) Uiso 1 1 d
O1S O 0.48541(17) 0.75966(14) 0.30438(14) 0.0642(5) Uani 1 1 d
H1SA H 0.454(3) 0.697(3) 0.3089(19) 0.068(8) Uiso 1 1 d
H1SB H 0.550(3) 0.747(2) 0.3397(17) 0.054(7) Uiso 1 1 d
O2S O 0.1510(3) 0.87968(16) 0.15042(18) 0.0963(8) Uani 1 1 d
H2S2 H 0.203(4) 0.924(3) 0.177(3) 0.116 Uiso 1 1 d
H2SA H 0.080(4) 0.891(3) 0.217(3) 0.116 Uiso 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'
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_3
C8 C1 C14 109.24(13) .
C8 C1 C2 111.90(13) .
C14 C1 C2 113.64(13) .
C3 C2 C7 118.90(15) .
C3 C2 C1 121.73(15) .
C7 C2 C1 119.35(15) .
C2 C3 C4 120.77(15) .
O3 C4 C5 116.62(15) .
O3 C4 C3 123.29(15) .
C5 C4 C3 120.04(15) .
O2 C5 C4 123.50(15) .
O2 C5 C6 117.24(15) .
C4 C5 C6 119.26(15) .
O1 C6 C7 123.38(16) .
O1 C6 C5 116.15(15) .
C7 C6 C5 120.47(15) .
C6 C7 C2 120.48(16) .
C9 C8 C13 118.48(16) .
C9 C8 C1 120.47(15) .
C13 C8 C1 121.02(16) .
C10 C9 C8 122.55(17) .
C9 C10 C11 118.47(19) .
C12 C11 C10 120.43(19) .
C11 C12 C13 121.10(19) .
O4 C13 C8 118.27(16) .
O4 C13 C12 122.77(17) .
C8 C13 C12 118.96(18) .
C15 C14 C19 117.88(16) .
C15 C14 C1 122.72(15) .
C19 C14 C1 119.25(15) .
C16 C15 C14 121.56(18) .
C17 C16 C15 119.75(18) .
C16 C17 C18 119.95(18) .
C17 C18 C19 120.27(18) .
O5 C19 C18 121.97(16) .
O5 C19 C14 117.44(15) .
C18 C19 C14 120.59(17) .
C24 N1 C20 116.51(17) .
C29 N2 C25 116.0(2) .
N1 C20 C21 123.6(2) .
C20 C21 C22 119.9(2) .
C21 C22 C23 116.62(18) .
C21 C22 C27 121.65(18) .
C23 C22 C27 121.73(18) .
C24 C23 C22 119.6(2) .
N1 C24 C23 123.7(2) .
N2 C25 C26 123.8(3) .
C27 C26 C25 119.8(3) .
C26 C27 C28 116.5(2) .
C26 C27 C22 122.25(19) .
C28 C27 C22 121.29(19) .
C27 C28 C29 119.8(2) .
N2 C29 C28 124.1(3) .
C39 N3 C35 115.78(17) .
N4 C30 C31 124.1(2) .
C32 C31 C30 120.21(19) .
C31 C32 C33 116.20(18) .
C31 C32 C32 121.6(2) 2_656
C33 C32 C32 122.2(2) 2_656
C34 C33 C32 119.4(2) .
N4 C34 C33 124.7(2) .
C34 N4 C30 115.41(17) .
N3 C35 C36 124.1(2) .
C35 C36 C37 119.92(19) .
C38 C37 C36 115.82(17) .
C38 C37 C37 122.3(2) 2_665
C36 C37 C37 121.8(2) 2_665
C39 C38 C37 120.25(19) .
N3 C39 C38 124.1(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C6 1.361(2) .
O2 C5 1.369(2) .
O3 C4 1.365(2) .
O4 C13 1.356(2) .
O5 C19 1.370(2) .
C1 C8 1.519(2) .
C1 C14 1.521(2) .
C1 C2 1.530(2) .
C2 C3 1.386(2) .
C2 C7 1.391(2) .
C3 C4 1.392(2) .
C4 C5 1.386(2) .
C5 C6 1.391(2) .
C6 C7 1.384(2) .
C8 C9 1.383(3) .
C8 C13 1.396(2) .
C9 C10 1.376(3) .
C10 C11 1.382(3) .
C11 C12 1.368(3) .
C12 C13 1.397(3) .
C14 C15 1.388(2) .
C14 C19 1.396(2) .
C15 C16 1.385(3) .
C16 C17 1.376(3) .
C17 C18 1.380(3) .
C18 C19 1.388(3) .
N1 C24 1.324(3) .
N1 C20 1.325(3) .
N2 C29 1.317(4) .
N2 C25 1.325(4) .
C20 C21 1.375(3) .
C21 C22 1.376(3) .
C22 C23 1.379(3) .
C22 C27 1.487(3) .
C23 C24 1.378(3) .
C25 C26 1.382(3) .
C26 C27 1.372(3) .
C27 C28 1.376(3) .
C28 C29 1.378(3) .
N3 C39 1.331(3) .
N3 C35 1.333(3) .
C30 N4 1.324(3) .
C30 C31 1.380(3) .
C31 C32 1.368(3) .
C32 C33 1.385(3) .
C32 C32 1.488(3) 2_656
C33 C34 1.376(3) .
C34 N4 1.323(3) .
C35 C36 1.380(3) .
C36 C37 1.391(3) .
C37 C38 1.386(3) .
C37 C37 1.492(3) 2_665
C38 C39 1.378(3) .
