#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/36/7203644.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_7203644
loop_
_publ_author_name
'Brooks, Simon J.'
'Gale, Philip A.'
'Light, Mark E.'
_publ_section_title
;
 Network formation by a pyrrole functionalized isophthalamide
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              877
_journal_paper_doi               10.1039/b612524g
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C42 H33 N5 O2'
_chemical_formula_weight         639.73
_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                96.141(3)
_cell_angle_beta                 113.484(2)
_cell_angle_gamma                113.069(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8342(7)
_cell_length_b                   13.1630(7)
_cell_length_c                   13.4024(8)
_cell_measurement_reflns_used    7372
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1673.86(18)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_sigmaI/netI    0.1352
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27624
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2.10 (Sheldrick, G.M., 2003)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0870P)²+1.1528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2223
_reflns_number_gt                4031
_reflns_number_total             7651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612524g.txt
_cod_data_source_block           2005sot1149
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1673.86(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203644
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9174(4) 0.4210(3) 0.6937(3) 0.0348(9) Uani 1 1 d . . .
H1 H 0.8748 0.4697 0.6860 0.042 Uiso 1 1 calc R . .
C2 C 0.9736(4) 0.4076(4) 0.6232(3) 0.0435(10) Uani 1 1 d . . .
H2 H 0.9693 0.4473 0.5676 0.052 Uiso 1 1 calc R . .
C3 C 1.0361(4) 0.3367(4) 0.6333(3) 0.0417(10) Uani 1 1 d . . .
H3 H 1.0747 0.3276 0.5850 0.050 Uiso 1 1 calc R . .
C4 C 1.0416(4) 0.2795(3) 0.7143(3) 0.0360(9) Uani 1 1 d . . .
H4 H 1.0838 0.2304 0.7212 0.043 Uiso 1 1 calc R . .
C5 C 0.9868(4) 0.2926(3) 0.7849(3) 0.0283(8) Uani 1 1 d . . .
H5 H 0.9924 0.2532 0.8406 0.034 Uiso 1 1 calc R . .
C6 C 0.9228(3) 0.3633(3) 0.7759(3) 0.0269(8) Uani 1 1 d . . .
C7 C 0.8638(3) 0.3784(3) 0.8506(3) 0.0243(8) Uani 1 1 d . . .
C8 C 0.8012(3) 0.3038(3) 0.8991(3) 0.0218(7) Uani 1 1 d . . .
C9 C 0.7570(3) 0.3588(3) 0.9618(3) 0.0260(8) Uani 1 1 d . . .
C10 C 0.7967(3) 0.4668(3) 0.9497(3) 0.0246(8) Uani 1 1 d . . .
H10 H 0.7827 0.5251 0.9831 0.030 Uiso 1 1 calc R . .
C11 C 0.6898(3) 0.3117(3) 1.0300(3) 0.0254(8) Uani 1 1 d . . .
C12 C 0.7242(4) 0.3838(3) 1.1320(3) 0.0334(9) Uani 1 1 d . . .
H12 H 0.7891 0.4640 1.1563 0.040 Uiso 1 1 calc R . .
C13 C 0.6655(4) 0.3407(4) 1.1990(3) 0.0393(10) Uani 1 1 d . . .
H13 H 0.6913 0.3917 1.2691 0.047 Uiso 1 1 calc R . .
C14 C 0.5706(4) 0.2254(4) 1.1661(4) 0.0379(10) Uani 1 1 d . . .
H14 H 0.5311 0.1965 1.2129 0.045 Uiso 1 1 calc R . .
C15 C 0.5334(4) 0.1521(3) 1.0638(4) 0.0371(9) Uani 1 1 d . . .
H15 H 0.4673 0.0722 1.0393 0.045 Uiso 1 1 calc R . .
C16 C 0.5932(4) 0.1957(3) 0.9968(3) 0.0307(8) Uani 1 1 d . . .
H16 H 0.5671 0.1447 0.9265 0.037 Uiso 1 1 calc R . .
C17 C 0.8774(3) 0.1751(3) 0.9841(3) 0.0211(7) Uani 1 1 d . . .
C18 C 0.8462(3) 0.0521(3) 0.9775(3) 0.0229(7) Uani 1 1 d . . .
C19 C 0.8860(4) 0.0260(3) 1.0801(3) 0.0252(8) Uani 1 1 d . . .
H19 H 0.9312 0.0851 1.1508 0.030 Uiso 1 1 calc R . .
C20 C 0.8591(4) -0.0867(3) 1.0780(3) 0.0283(8) Uani 1 1 d . . .
H20 H 0.8827 -0.1054 1.1475 0.034 Uiso 1 1 calc R . .
C21 C 0.7987(4) -0.1719(3) 0.9764(3) 0.0264(8) Uani 1 1 d . . .
H21 H 0.7830 -0.2485 0.9763 0.032 Uiso 1 1 calc R . .
C22 C 0.7604(3) -0.1459(3) 0.8734(3) 0.0221(7) Uani 1 1 d . . .
C23 C 0.7824(3) -0.0341(3) 0.8752(3) 0.0214(7) Uani 1 1 d . . .
H23 H 0.7532 -0.0165 0.8053 0.026 Uiso 1 1 calc R . .
C24 C 0.6968(3) -0.2355(3) 0.7621(3) 0.0224(7) Uani 1 1 d . . .
C25 C 0.4912(4) -0.5256(3) 0.7480(3) 0.0305(8) Uani 1 1 d . . .
H25 H 0.5094 -0.4474 0.7563 0.037 Uiso 1 1 calc R . .
C26 C 0.4235(4) -0.5891(3) 0.8019(3) 0.0393(10) Uani 1 1 d . . .
H26 H 0.3963 -0.5536 0.8470 0.047 Uiso 1 1 calc R . .
C27 C 0.3956(4) -0.7019(4) 0.7911(4) 0.0463(11) Uani 1 1 d . . .
H27 H 0.3498 -0.7445 0.8287 0.056 Uiso 1 1 calc R . .
C28 C 0.4348(4) -0.7533(3) 0.7246(4) 0.0399(10) Uani 1 1 d . . .
H28 H 0.4153 -0.8319 0.7163 0.048 Uiso 1 1 calc R . .
C29 C 0.5020(4) -0.6916(3) 0.6705(3) 0.0323(9) Uani 1 1 d . . .
H29 H 0.5277 -0.7285 0.6248 0.039 Uiso 1 1 calc R . .
C30 C 0.5328(3) -0.5765(3) 0.6814(3) 0.0268(8) Uani 1 1 d . . .
C31 C 0.6125(3) -0.5092(3) 0.6300(3) 0.0244(8) Uani 1 1 d . . .
C32 C 0.7118(3) -0.3937(3) 0.6678(3) 0.0218(7) Uani 1 1 d . . .
C33 C 0.7754(3) -0.3753(3) 0.5962(3) 0.0231(7) Uani 1 1 d . . .
C34 C 0.7076(4) -0.4808(3) 0.5137(3) 0.0252(8) Uani 1 1 d . . .
H34 H 0.7253 -0.4958 0.4520 0.030 Uiso 1 1 calc R . .
C35 C 0.8904(4) -0.2653(3) 0.6120(3) 0.0263(8) Uani 1 1 d . . .
C36 C 0.8670(4) -0.1738(3) 0.5871(3) 0.0337(9) Uani 1 1 d . . .
H36 H 0.7751 -0.1826 0.5590 0.040 Uiso 1 1 calc R . .
C37 C 0.9752(5) -0.0695(3) 0.6025(3) 0.0439(10) Uani 1 1 d . . .
H37 H 0.9573 -0.0077 0.5841 0.053 Uiso 1 1 calc R . .
C38 C 1.1104(5) -0.0555(4) 0.6450(3) 0.0464(11) Uani 1 1 d . . .
H38 H 1.1852 0.0156 0.6554 0.056 Uiso 1 1 calc R . .
C39 C 1.1347(4) -0.1453(4) 0.6716(3) 0.0422(10) Uani 1 1 d . . .
H39 H 1.2270 -0.1357 0.7015 0.051 Uiso 1 1 calc R . .
C40 C 1.0266(4) -0.2495(3) 0.6556(3) 0.0354(9) Uani 1 1 d . . .
H40 H 1.0452 -0.3108 0.6744 0.043 Uiso 1 1 calc R . .
N1 N 0.8594(3) 0.4789(2) 0.8828(2) 0.0268(7) Uani 1 1 d . . .
H1A H 0.8921 0.5414 0.8631 0.032 Uiso 1 1 calc R . .
N2 N 0.7891(3) 0.1907(2) 0.8944(2) 0.0216(6) Uani 1 1 d . . .
H2A H 0.7234 0.1312 0.8326 0.026 Uiso 1 1 calc R . .
N3 N 0.7536(3) -0.3067(2) 0.7656(2) 0.0215(6) Uani 1 1 d . . .
H3A H 0.8199 -0.2987 0.8319 0.026 Uiso 1 1 calc R . .
N4 N 0.6108(3) -0.5608(2) 0.5340(2) 0.0278(7) Uani 1 1 d . . .
H4A H 0.5556 -0.6343 0.4922 0.033 Uiso 1 1 calc R . .
O1 O 0.9790(2) 0.25725(19) 1.0679(2) 0.0277(6) Uani 1 1 d . . .
O2 O 0.5982(2) -0.24331(19) 0.67499(19) 0.0276(6) Uani 1 1 d . . .
N5 N 0.5298(5) 0.0234(4) 0.6763(4) 0.0857(15) Uani 1 1 d . . .
C42 C 0.4504(6) -0.0572(5) 0.6052(5) 0.0646(14) Uani 1 1 d . . .
C41 C 0.3459(6) -0.1676(5) 0.5131(5) 0.0857(18) Uani 1 1 d . . .
H41A H 0.3850 -0.1843 0.4652 0.129 Uiso 1 1 calc R . .
H41B H 0.2619 -0.1619 0.4662 0.129 Uiso 1 1 calc R . .
H41C H 0.3211 -0.2303 0.5464 0.129 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
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
_geom_angle_publ_flag
C2 C1 C6 120.6(3) . . ?
C1 C2 C3 120.4(3) . . ?
C4 C3 C2 119.3(4) . . ?
C5 C4 C3 120.8(3) . . ?
C4 C5 C6 120.9(3) . . ?
C1 C6 C5 118.1(3) . . ?
C1 C6 C7 120.2(3) . . ?
C5 C6 C7 121.7(3) . . ?
C8 C7 N1 106.1(3) . . ?
C8 C7 C6 131.3(3) . . ?
N1 C7 C6 122.6(3) . . ?
C7 C8 C9 109.5(3) . . ?
C7 C8 N2 126.1(3) . . ?
C9 C8 N2 124.3(3) . . ?
C10 C9 C8 105.0(3) . . ?
C10 C9 C11 127.4(3) . . ?
C8 C9 C11 127.6(3) . . ?
N1 C10 C9 110.0(3) . . ?
C12 C11 C16 117.8(3) . . ?
C12 C11 C9 119.9(3) . . ?
C16 C11 C9 122.3(3) . . ?
C13 C12 C11 120.8(4) . . ?
C14 C13 C12 121.2(4) . . ?
C13 C14 C15 118.9(3) . . ?
C14 C15 C16 119.7(4) . . ?
C11 C16 C15 121.5(4) . . ?
O1 C17 N2 122.1(3) . . ?
O1 C17 C18 121.5(3) . . ?
N2 C17 C18 116.4(3) . . ?
C23 C18 C19 119.8(3) . . ?
C23 C18 C17 122.7(3) . . ?
C19 C18 C17 117.5(3) . . ?
C20 C19 C18 119.4(3) . . ?
C21 C20 C19 120.8(3) . . ?
C20 C21 C22 120.0(3) . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 C24 119.5(3) . . ?
C21 C22 C24 121.4(3) . . ?
C18 C23 C22 120.8(3) . . ?
O2 C24 N3 123.8(3) . . ?
O2 C24 C22 121.6(3) . . ?
N3 C24 C22 114.6(3) . . ?
C26 C25 C30 120.3(3) . . ?
C27 C26 C25 121.0(4) . . ?
C26 C27 C28 119.2(4) . . ?
C29 C28 C27 120.6(4) . . ?
C28 C29 C30 121.2(4) . . ?
C29 C30 C25 117.7(3) . . ?
C29 C30 C31 120.9(3) . . ?
C25 C30 C31 121.3(3) . . ?
N4 C31 C32 106.2(3) . . ?
N4 C31 C30 122.1(3) . . ?
C32 C31 C30 131.2(3) . . ?
C31 C32 N3 127.1(3) . . ?
C31 C32 C33 109.2(3) . . ?
N3 C32 C33 123.6(3) . . ?
C34 C33 C32 105.3(3) . . ?
C34 C33 C35 129.1(3) . . ?
C32 C33 C35 125.6(3) . . ?
N4 C34 C33 109.5(3) . . ?
C36 C35 C40 118.4(3) . . ?
C36 C35 C33 120.8(3) . . ?
C40 C35 C33 120.8(3) . . ?
C35 C36 C37 121.1(4) . . ?
C36 C37 C38 119.7(4) . . ?
C39 C38 C37 119.4(4) . . ?
C38 C39 C40 120.8(4) . . ?
C39 C40 C35 120.5(4) . . ?
C10 N1 C7 109.4(3) . . ?
C17 N2 C8 120.2(3) . . ?
C24 N3 C32 123.0(3) . . ?
C34 N4 C31 109.7(3) . . ?
N5 C42 C41 177.8(6) . . ?
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
C1 C2 1.387(5) . ?
C1 C6 1.399(5) . ?
C2 C3 1.387(6) . ?
C3 C4 1.381(5) . ?
C4 C5 1.375(5) . ?
C5 C6 1.399(5) . ?
C6 C7 1.467(5) . ?
C7 C8 1.374(4) . ?
C7 N1 1.374(4) . ?
C8 C9 1.421(5) . ?
C8 N2 1.430(4) . ?
C9 C10 1.362(4) . ?
C9 C11 1.473(5) . ?
C10 N1 1.360(4) . ?
C11 C12 1.382(5) . ?
C11 C16 1.385(5) . ?
C12 C13 1.381(5) . ?
C13 C14 1.374(5) . ?
C14 C15 1.381(5) . ?
C15 C16 1.391(5) . ?
C17 O1 1.233(4) . ?
C17 N2 1.342(4) . ?
C17 C18 1.496(4) . ?
C18 C23 1.380(4) . ?
C18 C19 1.393(4) . ?
C19 C20 1.385(5) . ?
C20 C21 1.375(5) . ?
C21 C22 1.398(5) . ?
C22 C23 1.386(4) . ?
C22 C24 1.488(5) . ?
C24 O2 1.237(4) . ?
C24 N3 1.346(4) . ?
C25 C26 1.388(5) . ?
C25 C30 1.404(5) . ?
C26 C27 1.365(5) . ?
C27 C28 1.384(6) . ?
C28 C29 1.378(5) . ?
C29 C30 1.388(5) . ?
C30 C31 1.464(5) . ?
C31 N4 1.378(4) . ?
C31 C32 1.382(5) . ?
C32 N3 1.411(4) . ?
C32 C33 1.424(5) . ?
C33 C34 1.374(5) . ?
C33 C35 1.467(5) . ?
C34 N4 1.364(4) . ?
C35 C36 1.384(5) . ?
C35 C40 1.394(5) . ?
C36 C37 1.385(5) . ?
C37 C38 1.392(6) . ?
C38 C39 1.373(6) . ?
C39 C40 1.380(5) . ?
N5 C42 1.098(6) . ?
C42 C41 1.468(7) . ?
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
N1 H1A O1 0.88 2.32 3.074(4) 143.6 2_767
N2 H2A N5 0.88 2.15 2.998(5) 160.3 .
N3 H3A O1 0.88 2.01 2.804(4) 149.3 2_757
N4 H4A O2 0.88 2.15 2.924(4) 147.0 2_646
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653672
