#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/56/7015634.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_7015634
loop_
_publ_author_name
'Di Nicola, C.'
'Garau, F.'
'Marchetti, F.'
'Monari, M.'
'Pandolfo, L.'
'Pettinari, C.'
'Venzo, A.'
_publ_section_title
;
 Synthesis, characterization, crystal structure and preliminary
 reactivity behaviour of new heteropolytopic ligands based on the
 1,3,5-triazine spacer and pyrazolyl, tris-pyrazolylmethyl and
 tris-pyrazolylethoxy bonding fragments.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4941
_journal_page_last               4953
_journal_paper_doi               10.1039/c0dt01787f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C33 H27 N21'
_chemical_formula_weight         717.76
_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                80.857(1)
_cell_angle_beta                 85.384(1)
_cell_angle_gamma                67.977(1)
_cell_formula_units_Z            2
_cell_length_a                   8.8379(5)
_cell_length_b                   11.6404(7)
_cell_length_c                   18.3088(11)
_cell_measurement_reflns_used    4109
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.17
_cell_volume                     1723.48(18)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT+
_computing_molecular_graphics    'SCHAKAL99 (Keller 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19697
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0792
_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)+(0.1691P)²+0.2492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2910
_reflns_number_gt                4197
_reflns_number_total             7708
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0dt01787f.txt
_cod_data_source_block           L3
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015634
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
N2 N 0.1167(3) 0.9509(2) 0.31319(12) 0.0538(6) Uani 1 1 d . . .
N3 N 0.2006(3) 0.9563(2) 0.18728(13) 0.0590(6) Uani 1 1 d . . .
N1 N 0.2927(3) 0.7673(2) 0.26840(13) 0.0613(6) Uani 1 1 d . . .
C3 C 0.1207(3) 1.0082(3) 0.24515(15) 0.0546(7) Uani 1 1 d . . .
C1 C 0.2058(3) 0.8293(3) 0.32157(15) 0.0528(7) Uani 1 1 d . . .
C2 C 0.2834(4) 0.8353(3) 0.20271(15) 0.0572(7) Uani 1 1 d . . .
C6 C 0.2033(3) 0.7537(3) 0.39855(15) 0.0556(7) Uani 1 1 d . . .
C5 C 0.0147(4) 1.1487(3) 0.23200(17) 0.0642(8) Uani 1 1 d . . .
C4 C 0.3816(4) 0.7634(3) 0.13962(16) 0.0662(8) Uani 1 1 d . . .
C28 C 0.3215(4) 0.8842(4) 0.44309(18) 0.0810(11) Uani 1 1 d . . .
H28 H 0.3855 0.8912 0.4010 0.097 Uiso 1 1 calc R . .
C30 C 0.2098(5) 0.9021(4) 0.5550(2) 0.0854(11) Uani 1 1 d . . .
H30 H 0.1851 0.9255 0.6021 0.102 Uiso 1 1 calc R . .
C27 C -0.1263(5) 0.6587(4) 0.4551(2) 0.0839(11) Uani 1 1 d . . .
H27 H -0.1797 0.6135 0.4858 0.101 Uiso 1 1 calc R . .
C25 C -0.0769(4) 0.7834(3) 0.3626(2) 0.0771(10) Uani 1 1 d . . .
H25 H -0.0852 0.8381 0.3189 0.092 Uiso 1 1 calc R . .
C20 C 0.0499(9) 1.3700(5) 0.3291(3) 0.128(2) Uani 1 1 d . . .
H20 H 0.0169 1.4507 0.3410 0.154 Uiso 1 1 calc R . .
C19 C -0.0298(6) 1.3345(3) 0.2864(2) 0.0936(12) Uani 1 1 d . . .
H19 H -0.1249 1.3846 0.2614 0.112 Uiso 1 1 calc R . .
C24 C -0.3480(5) 1.0968(5) 0.2308(2) 0.0961(12) Uani 1 1 d . . .
H24 H -0.4074 1.0469 0.2271 0.115 Uiso 1 1 calc R . .
C26 C -0.1888(5) 0.7382(4) 0.3923(3) 0.1009(14) Uani 1 1 d . . .
H26 H -0.2915 0.7573 0.3737 0.121 Uiso 1 1 calc R . .
C31 C 0.4917(4) 0.6114(4) 0.4173(2) 0.0866(11) Uani 1 1 d . . .
H31 H 0.5311 0.6663 0.4337 0.104 Uiso 1 1 calc R . .
C22 C -0.2930(6) 1.2597(4) 0.2403(3) 0.1030(14) Uani 1 1 d . . .
H22 H -0.3010 1.3408 0.2433 0.124 Uiso 1 1 calc R . .
C8 C 0.2668(6) 0.4951(4) 0.1475(3) 0.0989(12) Uani 1 1 d . . .
H8 H 0.2230 0.4348 0.1661 0.119 Uiso 1 1 calc R . .
C33 C 0.4733(6) 0.4516(4) 0.3793(3) 0.1037(14) Uani 1 1 d . . .
H33 H 0.5029 0.3725 0.3653 0.124 Uiso 1 1 calc R . .
C9 C 0.3398(14) 0.5125(6) 0.0796(4) 0.209(4) Uani 1 1 d . . .
H9 H 0.3565 0.4603 0.0437 0.251 Uiso 1 1 calc R . .
C29 C 0.3130(5) 0.9316(4) 0.5048(2) 0.0965(12) Uani 1 1 d . . .
H29 H 0.3719 0.9799 0.5125 0.116 Uiso 1 1 calc R . .
C23 C -0.4171(5) 1.2211(5) 0.2360(3) 0.1114(15) Uani 1 1 d . . .
H23 H -0.5280 1.2697 0.2365 0.134 Uiso 1 1 calc R . .
C32 C 0.5802(5) 0.4956(5) 0.4023(3) 0.1079(15) Uani 1 1 d . . .
H32 H 0.6924 0.4540 0.4067 0.129 Uiso 1 1 calc R . .
C18 C 0.1745(11) 1.2663(6) 0.0709(3) 0.151(3) Uani 1 1 d . . .
H18 H 0.2535 1.2914 0.0441 0.181 Uiso 1 1 calc R . .
C15 C 0.2300(7) 0.9512(4) -0.0274(3) 0.1090(15) Uani 1 1 d . . .
H15 H 0.1485 1.0012 -0.0603 0.131 Uiso 1 1 calc R . .
C11 C 0.8093(9) 0.6210(10) 0.1638(6) 0.224(6) Uani 1 1 d . . .
H11 H 0.9133 0.5596 0.1630 0.269 Uiso 1 1 calc R . .
C12 C 0.7648(7) 0.7440(11) 0.1873(4) 0.194(5) Uani 1 1 d . . .
H12 H 0.8384 0.7750 0.2023 0.233 Uiso 1 1 calc R . .
C21 C 0.1873(8) 1.2743(6) 0.3541(3) 0.1200(19) Uani 1 1 d . . .
H21 H 0.2642 1.2777 0.3846 0.144 Uiso 1 1 calc R . .
C16 C -0.0450(7) 1.2286(4) 0.0963(2) 0.1072(15) Uani 1 1 d . . .
H16 H -0.1441 1.2193 0.0930 0.129 Uiso 1 1 calc R . .
C17 C 0.0418(11) 1.2671(6) 0.0410(3) 0.148(3) Uani 1 1 d . . .
H17 H 0.0143 1.2899 -0.0087 0.177 Uiso 1 1 calc R . .
C10 C 0.6757(7) 0.6142(6) 0.1445(3) 0.158(3) Uani 1 1 d . . .
H10 H 0.6658 0.5485 0.1248 0.189 Uiso 1 1 calc R . .
N7 N 0.3835(12) 0.6097(5) 0.0703(3) 0.234(4) Uani 1 1 d . . .
C14 C 0.3853(10) 0.9222(12) -0.0392(3) 0.259(7) Uani 1 1 d . . .
H14 H 0.4346 0.9451 -0.0829 0.311 Uiso 1 1 calc R . .
C13 C 0.4628(7) 0.8546(10) 0.0214(3) 0.229(5) Uani 1 1 d . . .
H13 H 0.5751 0.8221 0.0278 0.275 Uiso 1 1 calc R . .
N20 N 0.0489(3) 0.7354(2) 0.40751(13) 0.0600(6) Uani 1 1 d . . .
N16 N 0.2179(3) 0.8240(2) 0.45452(13) 0.0589(6) Uani 1 1 d . . .
N18 N 0.3351(3) 0.6331(2) 0.40417(13) 0.0591(6) Uani 1 1 d . . .
N10 N -0.1532(3) 1.1568(2) 0.23927(15) 0.0680(7) Uani 1 1 d . . .
N8 N 0.3545(3) 0.8426(2) 0.06916(13) 0.0666(7) Uani 1 1 d . . .
N12 N 0.0412(4) 1.2063(2) 0.15731(16) 0.0775(9) Uani 1 1 d . . .
N14 N 0.0516(4) 1.2120(3) 0.28541(17) 0.0773(8) Uani 1 1 d . . .
N11 N -0.1865(4) 1.0550(3) 0.23151(16) 0.0771(8) Uani 1 1 d . . .
N17 N 0.1482(4) 0.8308(3) 0.52329(17) 0.0910(9) Uani 1 1 d . . .
N6 N 0.3366(4) 0.6566(3) 0.13343(16) 0.0876(10) Uani 1 1 d . . .
N21 N 0.0227(4) 0.6553(3) 0.46574(16) 0.0878(9) Uani 1 1 d . . .
N19 N 0.3184(4) 0.5356(3) 0.37907(19) 0.0907(9) Uani 1 1 d . . .
N13 N 0.1825(5) 1.2259(4) 0.1431(2) 0.1131(13) Uani 1 1 d . . .
N4 N 0.5527(4) 0.7214(4) 0.15845(16) 0.0969(12) Uani 1 1 d . . .
N15 N 0.1904(6) 1.1716(4) 0.3255(2) 0.1215(14) Uani 1 1 d . . .
C7 C 0.2756(5) 0.5877(4) 0.1795(2) 0.0925(12) Uani 1 1 d . . .
H7 H 0.2426 0.6009 0.2280 0.111 Uiso 1 1 calc R . .
N5 N 0.6024(5) 0.8059(5) 0.1841(2) 0.1224(15) Uani 1 1 d . . .
N9 N 0.2074(4) 0.8969(4) 0.04011(19) 0.0972(10) Uani 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'
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
C3 N2 C1 113.9(2) . . ?
C2 N3 C3 113.5(2) . . ?
C1 N1 C2 114.9(2) . . ?
N2 C3 N3 126.7(3) . . ?
N2 C3 C5 115.9(2) . . ?
N3 C3 C5 117.3(2) . . ?
N1 C1 N2 125.0(3) . . ?
N1 C1 C6 117.4(2) . . ?
N2 C1 C6 117.6(2) . . ?
N3 C2 N1 126.0(3) . . ?
N3 C2 C4 118.6(2) . . ?
N1 C2 C4 115.4(2) . . ?
N18 C6 N20 109.1(2) . . ?
N18 C6 N16 110.1(2) . . ?
N20 C6 N16 110.5(2) . . ?
N18 C6 C1 110.6(2) . . ?
N20 C6 C1 107.6(2) . . ?
N16 C6 C1 108.9(2) . . ?
N14 C5 N10 111.6(3) . . ?
N14 C5 N12 109.3(2) . . ?
N10 C5 N12 108.4(3) . . ?
N14 C5 C3 109.8(3) . . ?
N10 C5 C3 106.1(2) . . ?
N12 C5 C3 111.6(2) . . ?
N8 C4 N4 109.6(3) . . ?
N8 C4 N6 107.9(3) . . ?
N4 C4 N6 110.6(3) . . ?
N8 C4 C2 111.6(2) . . ?
N4 C4 C2 105.9(3) . . ?
N6 C4 C2 111.3(3) . . ?
C29 C28 N16 104.6(3) . . ?
C29 C30 N17 106.3(3) . . ?
N21 C27 C26 109.9(3) . . ?
N20 C25 C26 106.6(3) . . ?
C19 C20 C21 111.4(4) . . ?
C20 C19 N14 106.6(5) . . ?
N11 C24 C23 112.3(4) . . ?
C25 C26 C27 107.9(3) . . ?
C32 C31 N18 107.0(4) . . ?
C23 C22 N10 106.5(4) . . ?
C7 C8 C9 101.5(4) . . ?
N19 C33 C32 112.3(4) . . ?
N7 C9 C8 113.4(5) . . ?
C28 C29 C30 112.3(3) . . ?
C22 C23 C24 106.2(4) . . ?
C31 C32 C33 106.1(4) . . ?
N13 C18 C17 112.9(5) . . ?
C14 C15 N9 108.0(4) . . ?
C10 C11 C12 106.6(6) . . ?
N5 C12 C11 110.3(8) . . ?
C20 C21 N15 106.4(5) . . ?
N12 C16 C17 105.6(6) . . ?
C18 C17 C16 106.7(5) . . ?
C11 C10 N4 106.8(8) . . ?
C9 N7 N6 103.3(5) . . ?
C15 C14 C13 108.8(5) . . ?
N8 C13 C14 107.2(5) . . ?
C25 N20 N21 111.5(2) . . ?
C25 N20 C6 128.0(3) . . ?
N21 N20 C6 120.5(2) . . ?
C28 N16 N17 111.6(3) . . ?
C28 N16 C6 119.5(2) . . ?
N17 N16 C6 128.7(2) . . ?
C31 N18 N19 112.1(3) . . ?
C31 N18 C6 125.6(3) . . ?
N19 N18 C6 120.7(3) . . ?
N11 N10 C22 110.9(3) . . ?
N11 N10 C5 118.7(2) . . ?
C22 N10 C5 129.3(3) . . ?
C13 N8 N9 110.1(3) . . ?
C13 N8 C4 127.0(4) . . ?
N9 N8 C4 122.0(3) . . ?
C16 N12 N13 112.6(3) . . ?
C16 N12 C5 129.3(3) . . ?
N13 N12 C5 117.5(3) . . ?
C19 N14 N15 110.2(3) . . ?
C19 N14 C5 120.6(4) . . ?
N15 N14 C5 127.0(3) . . ?
C24 N11 N10 104.0(3) . . ?
N16 N17 C30 105.2(3) . . ?
C7 N6 N7 111.2(4) . . ?
C7 N6 C4 133.8(3) . . ?
N7 N6 C4 114.5(4) . . ?
C27 N21 N20 104.1(3) . . ?
N18 N19 C33 102.6(3) . . ?
C18 N13 N12 102.2(5) . . ?
C10 N4 N5 114.6(5) . . ?
C10 N4 C4 127.7(5) . . ?
N5 N4 C4 117.1(3) . . ?
N14 N15 C21 105.3(5) . . ?
N6 C7 C8 110.4(4) . . ?
C12 N5 N4 101.6(7) . . ?
N8 N9 C15 105.7(4) . . ?
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
N2 C3 1.321(4) . ?
N2 C1 1.328(4) . ?
N3 C2 1.316(4) . ?
N3 C3 1.322(3) . ?
N1 C1 1.321(3) . ?
N1 C2 1.321(4) . ?
C3 C5 1.541(4) . ?
C1 C6 1.542(4) . ?
C2 C4 1.546(4) . ?
C6 N18 1.444(4) . ?
C6 N20 1.450(3) . ?
C6 N16 1.450(4) . ?
C5 N14 1.437(4) . ?
C5 N10 1.448(4) . ?
C5 N12 1.466(4) . ?
C4 N8 1.441(4) . ?
C4 N4 1.456(5) . ?
C4 N6 1.462(5) . ?
C28 C29 1.318(5) . ?
C28 N16 1.334(4) . ?
C30 C29 1.340(5) . ?
C30 N17 1.366(5) . ?
C27 N21 1.332(4) . ?
C27 C26 1.365(5) . ?
C25 N20 1.326(4) . ?
C25 C26 1.328(5) . ?
C20 C19 1.299(7) . ?
C20 C21 1.356(8) . ?
C19 N14 1.338(4) . ?
C24 N11 1.325(5) . ?
C24 C23 1.359(7) . ?
C31 C32 1.341(6) . ?
C31 N18 1.345(4) . ?
C22 C23 1.343(7) . ?
C22 N10 1.362(5) . ?
C8 C7 1.336(6) . ?
C8 C9 1.375(8) . ?
C33 N19 1.351(5) . ?
C33 C32 1.352(7) . ?
C9 N7 1.309(8) . ?
C18 N13 1.330(7) . ?
C18 C17 1.331(10) . ?
C15 C14 1.293(8) . ?
C15 N9 1.333(5) . ?
C11 C10 1.292(13) . ?
C11 C12 1.462(15) . ?
C12 N5 1.345(7) . ?
C21 N15 1.370(6) . ?
C16 N12 1.338(6) . ?
C16 C17 1.344(7) . ?
C10 N4 1.358(6) . ?
N7 N6 1.326(5) . ?
C14 C13 1.327(9) . ?
C13 N8 1.276(5) . ?
N20 N21 1.366(4) . ?
N16 N17 1.357(4) . ?
N18 N19 1.350(4) . ?
N10 N11 1.354(4) . ?
N8 N9 1.327(4) . ?
N12 N13 1.350(5) . ?
N14 N15 1.367(5) . ?
N6 C7 1.297(5) . ?
N4 N5 1.373(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26947745
