#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210908.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_7210908
loop_
_publ_author_name
'Sengupta, Satirtha'
'Ganguly, Sumi'
'Goswami, Arijit'
'Sukul, Pradip K.'
'Mondal, Raju'
_publ_section_title
;
 Identification of a robust and reproducible noncluster-type SBU: effect
 of coexistent groups on network topologies, helicity, and properties
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              8353
_journal_paper_doi               10.1039/c3ce40904j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C33 H34 N14 O11 Zn2'
_chemical_formula_weight         933.48
_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                95.845(12)
_cell_angle_beta                 112.739(10)
_cell_angle_gamma                97.487(12)
_cell_formula_units_Z            1
_cell_length_a                   9.361(3)
_cell_length_b                   10.108(3)
_cell_length_c                   11.470(4)
_cell_measurement_reflns_used    2224
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.12
_cell_measurement_theta_min      2.41
_cell_volume                     978.6(6)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_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      298(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w 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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12402
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.323739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.1948 before correction'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0562
_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)+(0.0912P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                2754
_reflns_number_total             4122
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3ce40904j.txt
_cod_data_source_block           12ssg003
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_cell_volume        978.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210908
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
Zn1 Zn 0.41174(5) 0.50202(4) 0.28759(4) 0.0418(2) Uani 1 1 d .
O1 O 0.5417(3) 0.3742(3) 0.3757(3) 0.0489(7) Uani 1 1 d .
N1 N 0.2131(4) 0.4767(3) 0.3183(3) 0.0436(8) Uani 1 1 d .
C14 C 0.4821(5) 0.2512(4) 0.3295(4) 0.0497(10) Uani 1 1 d .
N2 N 0.1867(4) 0.4042(3) 0.4021(3) 0.0477(8) Uani 1 1 d .
H2A H 0.2572 0.3700 0.4576 0.057 Uiso 1 1 calc R
O2 O 0.3528(4) 0.2133(3) 0.2385(4) 0.0881(13) Uani 1 1 d .
C8 C 0.5755(5) 0.1460(4) 0.3880(4) 0.0411(9) Uani 1 1 d .
C1 C 0.0753(5) 0.5097(5) 0.2517(4) 0.0497(10) Uani 1 1 d .
H1A H 0.0581 0.5609 0.1862 0.060 Uiso 1 1 calc R
C9 C 0.5056(5) 0.0097(4) 0.3408(4) 0.0453(10) Uani 1 1 d .
H9A H 0.4041 -0.0125 0.2767 0.054 Uiso 1 1 calc R
C13 C 0.7206(5) 0.1821(4) 0.4851(4) 0.0506(10) Uani 1 1 d .
H13A H 0.7650 0.2729 0.5176 0.061 Uiso 1 1 calc R
C2 C -0.0384(5) 0.4589(5) 0.2911(4) 0.0494(10) Uani 1 1 d .
C3 C 0.0389(5) 0.3920(5) 0.3883(4) 0.0532(11) Uani 1 1 d .
H3A H -0.0052 0.3460 0.4361 0.064 Uiso 1 1 calc R
C12 C 0.8032(6) 0.0798(5) 0.5362(5) 0.0672(14) Uani 1 1 d .
N6 N 1.0227(6) 0.0300(6) 0.6832(6) 0.109(2) Uani 1 1 d .
N5 N 0.9550(7) 0.1214(5) 0.6309(6) 0.117(2) Uani 1 1 d .
N7 N 1.0964(8) -0.0435(7) 0.7306(7) 0.144(3) Uani 1 1 d .
O1S O 0.5000 1.0000 0.0000 0.258(7) Uani 1 2 d S
C10 C 0.5842(5) -0.0916(4) 0.3874(4) 0.0442(10) Uani 1 1 d .
C11 C 0.7345(6) -0.0586(5) 0.4874(5) 0.0654(13) Uani 1 1 d .
H11A H 0.7884 -0.1262 0.5214 0.078 Uiso 1 1 calc R
C15 C 0.5027(5) -0.2360(4) 0.3362(4) 0.0432(9) Uani 1 1 d .
O3 O 0.5770(3) -0.3297(3) 0.3829(3) 0.0483(7) Uani 1 1 d .
O4 O 0.3670(4) -0.2631(3) 0.2525(3) 0.0582(8) Uani 1 1 d .
C7 C -0.2111(6) 0.4734(7) 0.2410(5) 0.0826(19) Uani 1 1 d .
H7A H -0.2759 0.3859 0.2295 0.099 Uiso 1 1 calc R
H7B H -0.2264 0.5347 0.3042 0.099 Uiso 1 1 calc R
C5 C -0.2644(5) 0.5263(6) 0.1153(4) 0.0578(12) Uani 1 1 d .
C4 C -0.3107(5) 0.4550(5) -0.0060(4) 0.0564(12) Uani 1 1 d .
H4A H -0.3157 0.3622 -0.0239 0.068 Uiso 1 1 calc R
C6 C -0.2736(7) 0.6546(6) 0.0958(5) 0.0842(18) Uani 1 1 d .
H6A H -0.2493 0.7289 0.1595 0.101 Uiso 1 1 calc R
N3 N -0.3475(4) 0.5346(3) -0.0947(3) 0.0471(8) Uani 1 1 d .
N4 N -0.3230(5) 0.6583(4) -0.0293(4) 0.0686(12) Uani 1 1 d .
H4B H -0.3371 0.7303 -0.0631 0.082 Uiso 1 1 calc R
C2S C 0.0250(15) 0.801(2) -0.0048(16) 0.265(9) Uani 1 1 d .
C1S C 0.627(2) 0.9398(14) -0.0044(16) 0.107(5) Uani 0.50 1 d P
O2S O 0.1579(19) 0.8575(12) 0.0649(14) 0.382(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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 N1 107.78(13) . .
O1 Zn1 O3 95.29(11) . 1_565
N1 Zn1 O3 118.11(13) . 1_565
O1 Zn1 N3 112.09(13) . 2_565
N1 Zn1 N3 107.49(13) . 2_565
O3 Zn1 N3 115.38(13) 1_565 2_565
C14 O1 Zn1 114.2(3) . .
C1 N1 N2 104.9(3) . .
C1 N1 Zn1 128.8(3) . .
N2 N1 Zn1 125.7(2) . .
O2 C14 O1 123.3(4) . .
O2 C14 C8 118.7(4) . .
O1 C14 C8 118.0(4) . .
C3 N2 N1 111.3(3) . .
C3 N2 H2A 124.3 . .
N1 N2 H2A 124.3 . .
C13 C8 C9 121.0(4) . .
C13 C8 C14 121.2(4) . .
C9 C8 C14 117.8(4) . .
N1 C1 C2 111.7(4) . .
N1 C1 H1A 124.2 . .
C2 C1 H1A 124.2 . .
C10 C9 C8 121.2(4) . .
C10 C9 H9A 119.4 . .
C8 C9 H9A 119.4 . .
C8 C13 C12 119.0(4) . .
C8 C13 H13A 120.5 . .
C12 C13 H13A 120.5 . .
C1 C2 C3 104.1(4) . .
C1 C2 C7 128.8(4) . .
C3 C2 C7 127.2(4) . .
N2 C3 C2 108.1(4) . .
N2 C3 H3A 126.0 . .
C2 C3 H3A 126.0 . .
N5 C12 C13 117.0(5) . .
N5 C12 C11 122.5(5) . .
C13 C12 C11 120.4(4) . .
N7 N6 N5 173.0(9) . .
N6 N5 C12 116.5(5) . .
C1S O1S C1S 180.0(14) . 2_675
C9 C10 C11 119.5(4) . .
C9 C10 C15 119.2(4) . .
C11 C10 C15 121.2(4) . .
C10 C11 C12 118.8(4) . .
C10 C11 H11A 120.6 . .
C12 C11 H11A 120.6 . .
O4 C15 O3 121.4(4) . .
O4 C15 C10 120.3(4) . .
O3 C15 C10 118.3(4) . .
C15 O3 Zn1 101.4(2) . 1_545
C5 C7 C2 112.3(4) . .
C5 C7 H7A 109.1 . .
C2 C7 H7A 109.1 . .
C5 C7 H7B 109.1 . .
C2 C7 H7B 109.1 . .
H7A C7 H7B 107.9 . .
C6 C5 C4 103.6(4) . .
C6 C5 C7 128.3(5) . .
C4 C5 C7 128.0(5) . .
N3 C4 C5 111.9(5) . .
N3 C4 H4A 124.1 . .
C5 C4 H4A 124.1 . .
N4 C6 C5 109.2(5) . .
N4 C6 H6A 125.4 . .
C5 C6 H6A 125.4 . .
C4 N3 N4 104.9(4) . .
C4 N3 Zn1 132.2(3) . 2_565
N4 N3 Zn1 122.8(3) . 2_565
C6 N4 N3 110.4(4) . .
C6 N4 H4B 124.8 . .
N3 N4 H4B 124.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.973(3) .
Zn1 N1 2.012(3) .
Zn1 O3 2.027(3) 1_565
Zn1 N3 2.035(3) 2_565
O1 C14 1.263(5) .
N1 C1 1.327(5) .
N1 N2 1.342(4) .
C14 O2 1.234(5) .
C14 C8 1.510(5) .
N2 C3 1.318(5) .
N2 H2A 0.8600 .
C8 C13 1.355(6) .
C8 C9 1.400(5) .
C1 C2 1.370(6) .
C1 H1A 0.9300 .
C9 C10 1.371(5) .
C9 H9A 0.9300 .
C13 C12 1.412(6) .
C13 H13A 0.9300 .
C2 C3 1.372(6) .
C2 C7 1.525(6) .
C3 H3A 0.9300 .
C12 N5 1.391(7) .
C12 C11 1.418(7) .
N6 N7 1.118(8) .
N6 N5 1.260(7) .
O1S C1S 1.418(16) .
O1S C1S 1.418(16) 2_675
C10 C11 1.400(6) .
C10 C15 1.498(5) .
C11 H11A 0.9300 .
C15 O4 1.234(5) .
C15 O3 1.287(5) .
O3 Zn1 2.027(3) 1_545
C7 C5 1.511(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C5 C6 1.347(8) .
C5 C4 1.375(7) .
C4 N3 1.330(5) .
C4 H4A 0.9300 .
C6 N4 1.333(6) .
C6 H6A 0.9300 .
N3 N4 1.334(5) .
N3 Zn1 2.035(3) 2_565
N4 H4B 0.8600 .
C2S O2S 1.211(14) .
