#------------------------------------------------------------------------------
#$Date: 2020-11-12 07:12:31 +0200 (Thu, 12 Nov 2020) $
#$Revision: 259105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/86/2108685.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108685
loop_
_publ_author_name
'Zhang, Xiaoyu'
'Yang, Qinglin'
'Yun, Meng'
'Si, Changdai'
'An, Ning'
'Jia, Meimei'
'Liu, Jiacheng'
'Dong, Xiuyan'
_publ_section_title
;
 Seven new metal--organic frameworks assembled from semi-rigid
 polycarboxylate and auxiliary N-donor ligands: syntheses, structures and
 properties
;
_journal_coeditor_code           RM5037SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620012834
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cd2 (C16 H6 O9) (C12 H8 N2)]'
_chemical_formula_moiety         'C28 H14 Cd2 N2 O9'
_chemical_formula_sum            'C28 H14 Cd2 N2 O9'
_chemical_formula_weight         747.21
_chemical_name_systematic
'Poly[[μ₇-3-(3,5-dicarboxylatophenoxy)phthalato](1,10-phenanthroline)dicadmium(II)] '
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                109.5370(10)
_cell_angle_beta                 97.5610(10)
_cell_angle_gamma                110.3680(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2042(4)
_cell_length_b                   11.2728(5)
_cell_length_c                   11.7208(4)
_cell_measurement_reflns_used    9186
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      3.16
_cell_volume                     1255.34(9)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX2 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and 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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8721
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  0.6986
_exptl_absorpt_correction_T_min  0.6485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0224P)²+1.4129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                4188
_reflns_number_total             4376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rm5037sup1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1255.33(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2108685
_publcif_datablock.id            {6c684e39-349f-4f65-9926-8ee12f9ee532}
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 0.2138(3) 0.0051(3) -0.0691(2) 0.0098(5) Uani 1 1 d . . .
C2 C 0.2954(2) 0.1506(3) 0.0287(2) 0.0091(5) Uani 1 1 d . . .
C3 C 0.4281(3) 0.2141(3) 0.0348(2) 0.0104(5) Uani 1 1 d . . .
H3 H 0.4662 0.1648 -0.0168 0.012 Uiso 1 1 calc R . .
C4 C 0.5038(2) 0.3517(3) 0.1182(2) 0.0083(5) Uani 1 1 d . . .
C5 C 0.4490(2) 0.4235(3) 0.1990(2) 0.0096(5) Uani 1 1 d . . .
H5 H 0.5008 0.5144 0.2571 0.012 Uiso 1 1 calc R . .
C6 C 0.3155(2) 0.3590(3) 0.1930(2) 0.0092(5) Uani 1 1 d . . .
C7 C 0.2372(2) 0.2224(3) 0.1065(2) 0.0086(5) Uani 1 1 d . . .
H7 H 0.1477 0.1801 0.1009 0.010 Uiso 1 1 calc R . .
C8 C 0.2605(2) 0.4435(3) 0.2804(2) 0.0096(5) Uani 1 1 d . . .
C10 C 0.6959(2) 0.6534(3) 0.1663(2) 0.0106(5) Uani 1 1 d . . .
H10 H 0.6368 0.6331 0.0915 0.013 Uiso 1 1 calc R . .
C11 C 0.7726(3) 0.7910(3) 0.2521(2) 0.0114(5) Uani 1 1 d . . .
H11 H 0.7664 0.8633 0.2338 0.014 Uiso 1 1 calc R . .
C12 C 0.8578(2) 0.8194(3) 0.3644(2) 0.0110(5) Uani 1 1 d . . .
H12 H 0.9053 0.9106 0.4234 0.013 Uiso 1 1 calc R . .
C13 C 0.8727(2) 0.7130(3) 0.3896(2) 0.0087(5) Uani 1 1 d . . .
C14 C 0.7992(2) 0.5746(3) 0.3026(2) 0.0081(5) Uani 1 1 d . . .
C15 C 0.8173(2) 0.4539(3) 0.3189(2) 0.0104(5) Uani 1 1 d . . .
C16 C 0.9624(2) 0.7429(3) 0.5125(2) 0.0101(5) Uani 1 1 d . . .
C17 C 0.5957(3) 0.0909(3) 0.3453(2) 0.0129(5) Uani 1 1 d . . .
H17 H 0.5884 0.1467 0.3041 0.016 Uiso 1 1 calc R . .
C18 C 0.5114(3) -0.0509(3) 0.2877(3) 0.0163(6) Uani 1 1 d . . .
H18 H 0.4485 -0.0875 0.2105 0.020 Uiso 1 1 calc R . .
C19 C 0.5225(3) -0.1345(3) 0.3455(3) 0.0158(6) Uani 1 1 d . . .
H19 H 0.4677 -0.2290 0.3077 0.019 Uiso 1 1 calc R . .
C20 C 0.6175(3) -0.0772(3) 0.4632(3) 0.0138(6) Uani 1 1 d . . .
C21 C 0.6354(3) -0.1590(3) 0.5295(3) 0.0177(6) Uani 1 1 d . . .
H21 H 0.5829 -0.2540 0.4943 0.021 Uiso 1 1 calc R . .
C22 C 0.7271(3) -0.1003(3) 0.6416(3) 0.0190(6) Uani 1 1 d . . .
H22 H 0.7393 -0.1559 0.6814 0.023 Uiso 1 1 calc R . .
C23 C 0.8065(3) 0.0469(3) 0.7010(3) 0.0156(6) Uani 1 1 d . . .
C24 C 0.8994(3) 0.1134(3) 0.8209(3) 0.0200(6) Uani 1 1 d . . .
H24 H 0.9152 0.0614 0.8631 0.024 Uiso 1 1 calc R . .
C25 C 0.9660(3) 0.2542(3) 0.8747(3) 0.0210(6) Uani 1 1 d . . .
H25 H 1.0258 0.2991 0.9546 0.025 Uiso 1 1 calc R . .
C26 C 0.9435(3) 0.3309(3) 0.8081(3) 0.0167(6) Uani 1 1 d . . .
H26 H 0.9894 0.4269 0.8457 0.020 Uiso 1 1 calc R . .
C27 C 0.7909(3) 0.1309(3) 0.6395(3) 0.0127(5) Uani 1 1 d . . .
C28 C 0.6966(3) 0.0667(3) 0.5162(2) 0.0114(5) Uani 1 1 d . . .
C29 C 0.7093(2) 0.5485(3) 0.1944(2) 0.0087(5) Uani 1 1 d . . .
Cd1 Cd 0.929284(16) 0.235957(18) 0.258125(16) 0.00741(7) Uani 1 1 d . . .
Cd2 Cd 0.827945(18) 0.384786(19) 0.564638(17) 0.01061(7) Uani 1 1 d . . .
N1 N 0.6856(2) 0.1489(2) 0.4566(2) 0.0112(4) Uani 1 1 d . . .
N2 N 0.8594(2) 0.2718(2) 0.6935(2) 0.0128(5) Uani 1 1 d . . .
O1 O 0.26922(18) -0.0521(2) -0.14289(17) 0.0159(4) Uani 1 1 d . . .
O2 O 0.09284(17) -0.05465(19) -0.07798(17) 0.0135(4) Uani 1 1 d . . .
O3 O 0.33651(19) 0.5666(2) 0.35345(19) 0.0182(4) Uani 1 1 d . . .
O4 O 0.13985(18) 0.3928(2) 0.28002(18) 0.0155(4) Uani 1 1 d . . .
O5 O 0.63232(17) 0.40930(19) 0.11172(16) 0.0107(4) Uani 1 1 d . . .
O6 O 0.89451(19) 0.4165(2) 0.26089(18) 0.0163(4) Uani 1 1 d . . .
O7 O 0.75461(18) 0.3988(2) 0.38144(18) 0.0144(4) Uani 1 1 d . . .
O8 O 1.00525(17) 0.65264(19) 0.51844(16) 0.0107(4) Uani 1 1 d . . .
O9 O 0.98876(19) 0.8508(2) 0.60685(17) 0.017 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'
Cd Cd -0.8075 1.2024 '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
O2 C1 O1 121.8(2) . . ?
O2 C1 C2 119.9(2) . . ?
O1 C1 C2 118.3(2) . . ?
O2 C1 Cd1 61.64(13) . 2_655 ?
O1 C1 Cd1 60.40(13) . 2_655 ?
C2 C1 Cd1 173.49(18) . 2_655 ?
C3 C2 C7 120.9(2) . . ?
C3 C2 C1 118.4(2) . . ?
C7 C2 C1 120.7(2) . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
O5 C4 C5 123.9(2) . . ?
O5 C4 C3 115.8(2) . . ?
C5 C4 C3 120.3(2) . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 C8 122.2(2) . . ?
C5 C6 C8 117.3(2) . . ?
C2 C7 C6 118.8(2) . . ?
C2 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
O3 C8 O4 120.4(2) . . ?
O3 C8 C6 118.4(2) . . ?
O4 C8 C6 121.2(2) . . ?
O3 C8 Cd2 58.13(14) . 2_666 ?
O4 C8 Cd2 62.38(14) . 2_666 ?
C6 C8 Cd2 175.32(18) . 2_666 ?
C29 C10 C11 118.9(2) . . ?
C29 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 C16 120.7(2) . . ?
C14 C13 C16 119.0(2) . . ?
C29 C14 C13 118.1(2) . . ?
C29 C14 C15 118.6(2) . . ?
C13 C14 C15 123.3(2) . . ?
O7 C15 O6 126.7(2) . . ?
O7 C15 C14 119.5(2) . . ?
O6 C15 C14 113.7(2) . . ?
O9 C16 O8 121.7(2) . . ?
O9 C16 C13 119.7(2) . . ?
O8 C16 C13 118.5(2) . . ?
O9 C16 Cd1 61.16(13) . 2_766 ?
O8 C16 Cd1 61.60(12) . 2_766 ?
C13 C16 Cd1 166.79(17) . 2_766 ?
N1 C17 C18 122.7(3) . . ?
N1 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C28 C20 C19 117.5(3) . . ?
C28 C20 C21 119.7(3) . . ?
C19 C20 C21 122.8(3) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C27 117.4(3) . . ?
C24 C23 C22 122.9(3) . . ?
C27 C23 C22 119.7(3) . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N2 C26 C25 122.7(3) . . ?
N2 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
N2 C27 C23 122.3(2) . . ?
N2 C27 C28 118.5(2) . . ?
C23 C27 C28 119.2(3) . . ?
N1 C28 C20 122.2(2) . . ?
N1 C28 C27 118.4(2) . . ?
C20 C28 C27 119.3(2) . . ?
C10 C29 C14 122.3(2) . . ?
C10 C29 O5 120.5(2) . . ?
C14 C29 O5 117.2(2) . . ?
O6 Cd1 O1 104.12(7) . 2_655 ?
O6 Cd1 O2 124.73(7) . 2_655 ?
O1 Cd1 O2 57.44(6) 2_655 2_655 ?
O6 Cd1 O4 77.92(7) . 1_655 ?
O1 Cd1 O4 153.03(7) 2_655 1_655 ?
O2 Cd1 O4 98.83(6) 2_655 1_655 ?
O6 Cd1 O9 141.78(7) . 2_766 ?
O1 Cd1 O9 100.34(7) 2_655 2_766 ?
O2 Cd1 O9 93.19(7) 2_655 2_766 ?
O4 Cd1 O9 93.06(7) 1_655 2_766 ?
O6 Cd1 O8 86.24(7) . 2_766 ?
O1 Cd1 O8 123.59(6) 2_655 2_766 ?
O2 Cd1 O8 148.84(7) 2_655 2_766 ?
O4 Cd1 O8 83.26(6) 1_655 2_766 ?
O9 Cd1 O8 55.67(6) 2_766 2_766 ?
O6 Cd1 C1 118.92(7) . 2_655 ?
O1 Cd1 C1 28.82(8) 2_655 2_655 ?
O2 Cd1 C1 28.68(7) 2_655 2_655 ?
O4 Cd1 C1 126.88(7) 1_655 2_655 ?
O9 Cd1 C1 96.34(7) 2_766 2_655 ?
O8 Cd1 C1 142.32(7) 2_766 2_655 ?
O6 Cd1 C16 114.26(8) . 2_766 ?
O1 Cd1 C16 117.01(7) 2_655 2_766 ?
O2 Cd1 C16 120.42(8) 2_655 2_766 ?
O4 Cd1 C16 85.00(7) 1_655 2_766 ?
O9 Cd1 C16 27.53(8) 2_766 2_766 ?
O8 Cd1 C16 28.46(7) 2_766 2_766 ?
C1 Cd1 C16 121.85(8) 2_655 2_766 ?
O7 Cd2 O8 85.24(6) . 2_766 ?
O7 Cd2 O3 93.00(7) . 2_666 ?
O8 Cd2 O3 176.92(7) 2_766 2_666 ?
O7 Cd2 N1 84.53(7) . . ?
O8 Cd2 N1 90.71(7) 2_766 . ?
O3 Cd2 N1 91.63(7) 2_666 . ?
O7 Cd2 N2 155.64(8) . . ?
O8 Cd2 N2 89.17(7) 2_766 . ?
O3 Cd2 N2 93.45(8) 2_666 . ?
N1 Cd2 N2 71.83(8) . . ?
O7 Cd2 O4 101.64(7) . 2_666 ?
O8 Cd2 O4 123.03(6) 2_766 2_666 ?
O3 Cd2 O4 54.84(6) 2_666 2_666 ?
N1 Cd2 O4 145.89(7) . 2_666 ?
N2 Cd2 O4 101.28(7) . 2_666 ?
O7 Cd2 C8 98.90(7) . 2_666 ?
O8 Cd2 C8 150.68(7) 2_766 2_666 ?
O3 Cd2 C8 27.20(7) 2_666 2_666 ?
N1 Cd2 C8 118.52(8) . 2_666 ?
N2 Cd2 C8 97.53(8) . 2_666 ?
O4 Cd2 C8 27.66(7) 2_666 2_666 ?
C17 N1 C28 118.5(2) . . ?
C17 N1 Cd2 125.84(18) . . ?
C28 N1 Cd2 115.63(17) . . ?
C26 N2 C27 118.4(2) . . ?
C26 N2 Cd2 126.13(19) . . ?
C27 N2 Cd2 115.27(17) . . ?
C1 O1 Cd1 90.79(15) . 2_655 ?
C1 O2 Cd1 89.67(15) . 2_655 ?
C8 O3 Cd2 94.67(16) . 2_666 ?
C8 O4 Cd1 161.78(18) . 1_455 ?
C8 O4 Cd2 89.96(15) . 2_666 ?
Cd1 O4 Cd2 106.53(7) 1_455 2_666 ?
C4 O5 C29 116.34(19) . . ?
C15 O6 Cd1 121.64(17) . . ?
C15 O7 Cd2 130.47(16) . . ?
C16 O8 Cd2 125.14(16) . 2_766 ?
C16 O8 Cd1 89.94(14) . 2_766 ?
Cd2 O8 Cd1 113.47(7) 2_766 2_766 ?
C16 O9 Cd1 91.31(16) . 2_766 ?
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 O2 1.258(3) . ?
C1 O1 1.263(3) . ?
C1 C2 1.504(3) . ?
C1 Cd1 2.621(3) 2_655 ?
C2 C3 1.387(4) . ?
C2 C7 1.394(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9300 . ?
C4 O5 1.383(3) . ?
C4 C5 1.384(4) . ?
C5 C6 1.397(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(4) . ?
C6 C8 1.503(4) . ?
C7 H7 0.9300 . ?
C8 O3 1.255(3) . ?
C8 O4 1.270(3) . ?
C8 Cd2 2.736(3) 2_666 ?
C10 C29 1.379(4) . ?
C10 C11 1.399(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(4) . ?
C13 C16 1.502(3) . ?
C14 C29 1.385(3) . ?
C14 C15 1.511(4) . ?
C15 O7 1.246(3) . ?
C15 O6 1.267(3) . ?
C16 O9 1.247(3) . ?
C16 O8 1.285(3) . ?
C16 Cd1 2.697(2) 2_766 ?
C17 N1 1.330(3) . ?
C17 C18 1.400(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.360(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.412(4) . ?
C19 H19 0.9300 . ?
C20 C28 1.408(4) . ?
C20 C21 1.435(4) . ?
C21 C22 1.346(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.437(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.409(4) . ?
C23 C27 1.410(4) . ?
C24 C25 1.362(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.404(4) . ?
C25 H25 0.9300 . ?
C26 N2 1.329(4) . ?
C26 H26 0.9300 . ?
C27 N2 1.365(4) . ?
C27 C28 1.448(4) . ?
C28 N1 1.360(3) . ?
C29 O5 1.402(3) . ?
Cd1 O6 2.1927(19) . ?
Cd1 O1 2.2791(18) 2_655 ?
Cd1 O2 2.3066(18) 2_655 ?
Cd1 O4 2.3220(18) 1_655 ?
Cd1 O9 2.3628(19) 2_766 ?
Cd1 O8 2.3721(17) 2_766 ?
Cd1 C1 2.621(3) 2_655 ?
Cd1 C16 2.697(2) 2_766 ?
Cd2 O7 2.2721(18) . ?
Cd2 O8 2.3178(18) 2_766 ?
Cd2 O3 2.3310(19) 2_666 ?
Cd2 N1 2.342(2) . ?
Cd2 N2 2.342(2) . ?
Cd2 O4 2.4240(19) 2_666 ?
Cd2 C8 2.736(3) 2_666 ?
O1 Cd1 2.2791(18) 2_655 ?
O2 Cd1 2.3065(18) 2_655 ?
O3 Cd2 2.3310(19) 2_666 ?
O4 Cd1 2.3220(18) 1_455 ?
O4 Cd2 2.4239(19) 2_666 ?
O8 Cd2 2.3179(18) 2_766 ?
O8 Cd1 2.3721(17) 2_766 ?
O9 Cd1 2.3628(19) 2_766 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -179.1(2) . . . . ?
O1 C1 C2 C3 -1.2(4) . . . . ?
Cd1 C1 C2 C3 -77.5(17) 2_655 . . . ?
O2 C1 C2 C7 -2.6(4) . . . . ?
O1 C1 C2 C7 175.3(2) . . . . ?
Cd1 C1 C2 C7 99.0(16) 2_655 . . . ?
C7 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C4 175.6(2) . . . . ?
C2 C3 C4 O5 -175.7(2) . . . . ?
C2 C3 C4 C5 2.8(4) . . . . ?
O5 C4 C5 C6 175.8(2) . . . . ?
C3 C4 C5 C6 -2.6(4) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C4 C5 C6 C8 -178.3(2) . . . . ?
C3 C2 C7 C6 -1.4(4) . . . . ?
C1 C2 C7 C6 -177.7(2) . . . . ?
C5 C6 C7 C2 1.6(4) . . . . ?
C8 C6 C7 C2 -179.9(2) . . . . ?
C7 C6 C8 O3 -178.4(2) . . . . ?
C5 C6 C8 O3 0.2(4) . . . . ?
C7 C6 C8 O4 0.9(4) . . . . ?
C5 C6 C8 O4 179.4(2) . . . . ?
C7 C6 C8 Cd2 -138(2) . . . 2_666 ?
C5 C6 C8 Cd2 41(2) . . . 2_666 ?
C29 C10 C11 C12 -1.5(4) . . . . ?
C10 C11 C12 C13 3.3(4) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C11 C12 C13 C16 -178.5(2) . . . . ?
C12 C13 C14 C29 -2.2(4) . . . . ?
C16 C13 C14 C29 175.0(2) . . . . ?
C12 C13 C14 C15 175.4(2) . . . . ?
C16 C13 C14 C15 -7.5(4) . . . . ?
C29 C14 C15 O7 -95.8(3) . . . . ?
C13 C14 C15 O7 86.6(3) . . . . ?
C29 C14 C15 O6 81.7(3) . . . . ?
C13 C14 C15 O6 -95.8(3) . . . . ?
C12 C13 C16 O9 23.9(4) . . . . ?
C14 C13 C16 O9 -153.2(2) . . . . ?
C12 C13 C16 O8 -159.2(2) . . . . ?
C14 C13 C16 O8 23.7(3) . . . . ?
C12 C13 C16 Cd1 113.9(8) . . . 2_766 ?
C14 C13 C16 Cd1 -63.3(9) . . . 2_766 ?
N1 C17 C18 C19 -1.3(4) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C28 0.6(4) . . . . ?
C18 C19 C20 C21 -179.6(3) . . . . ?
C28 C20 C21 C22 -0.2(4) . . . . ?
C19 C20 C21 C22 -179.9(3) . . . . ?
C20 C21 C22 C23 2.4(4) . . . . ?
C21 C22 C23 C24 177.1(3) . . . . ?
C21 C22 C23 C27 -1.7(4) . . . . ?
C27 C23 C24 C25 2.5(4) . . . . ?
C22 C23 C24 C25 -176.3(3) . . . . ?
C23 C24 C25 C26 -1.7(4) . . . . ?
C24 C25 C26 N2 -0.1(4) . . . . ?
C24 C23 C27 N2 -1.7(4) . . . . ?
C22 C23 C27 N2 177.2(2) . . . . ?
C24 C23 C27 C28 180.0(2) . . . . ?
C22 C23 C27 C28 -1.1(4) . . . . ?
C19 C20 C28 N1 -1.4(4) . . . . ?
C21 C20 C28 N1 178.8(2) . . . . ?
C19 C20 C28 C27 177.1(2) . . . . ?
C21 C20 C28 C27 -2.7(4) . . . . ?
N2 C27 C28 N1 3.5(4) . . . . ?
C23 C27 C28 N1 -178.1(2) . . . . ?
N2 C27 C28 C20 -175.1(2) . . . . ?
C23 C27 C28 C20 3.3(4) . . . . ?
C11 C10 C29 C14 -2.2(4) . . . . ?
C11 C10 C29 O5 178.9(2) . . . . ?
C13 C14 C29 C10 4.0(4) . . . . ?
C15 C14 C29 C10 -173.7(2) . . . . ?
C13 C14 C29 O5 -177.0(2) . . . . ?
C15 C14 C29 O5 5.3(3) . . . . ?
C18 C17 N1 C28 0.5(4) . . . . ?
C18 C17 N1 Cd2 -178.36(19) . . . . ?
C20 C28 N1 C17 0.9(4) . . . . ?
C27 C28 N1 C17 -177.6(2) . . . . ?
C20 C28 N1 Cd2 179.86(19) . . . . ?
C27 C28 N1 Cd2 1.3(3) . . . . ?
O7 Cd2 N1 C17 -10.4(2) . . . . ?
O8 Cd2 N1 C17 -95.6(2) 2_766 . . . ?
O3 Cd2 N1 C17 82.4(2) 2_666 . . . ?
N2 Cd2 N1 C17 175.5(2) . . . . ?
O4 Cd2 N1 C17 92.3(2) 2_666 . . . ?
C8 Cd2 N1 C17 86.8(2) 2_666 . . . ?
O7 Cd2 N1 C28 170.73(18) . . . . ?
O8 Cd2 N1 C28 85.58(18) 2_766 . . . ?
O3 Cd2 N1 C28 -96.42(18) 2_666 . . . ?
N2 Cd2 N1 C28 -3.32(17) . . . . ?
O4 Cd2 N1 C28 -86.6(2) 2_666 . . . ?
C8 Cd2 N1 C28 -92.10(19) 2_666 . . . ?
C25 C26 N2 C27 1.0(4) . . . . ?
C25 C26 N2 Cd2 -173.7(2) . . . . ?
C23 C27 N2 C26 0.0(4) . . . . ?
C28 C27 N2 C26 178.3(2) . . . . ?
C23 C27 N2 Cd2 175.2(2) . . . . ?
C28 C27 N2 Cd2 -6.4(3) . . . . ?
O7 Cd2 N2 C26 165.4(2) . . . . ?
O8 Cd2 N2 C26 88.9(2) 2_766 . . . ?
O3 Cd2 N2 C26 -89.5(2) 2_666 . . . ?
N1 Cd2 N2 C26 179.9(2) . . . . ?
O4 Cd2 N2 C26 -34.7(2) 2_666 . . . ?
C8 Cd2 N2 C26 -62.5(2) 2_666 . . . ?
O7 Cd2 N2 C27 -9.4(3) . . . . ?
O8 Cd2 N2 C27 -85.93(18) 2_766 . . . ?
O3 Cd2 N2 C27 95.68(18) 2_666 . . . ?
N1 Cd2 N2 C27 5.09(17) . . . . ?
O4 Cd2 N2 C27 150.49(17) 2_666 . . . ?
C8 Cd2 N2 C27 122.70(18) 2_666 . . . ?
O2 C1 O1 Cd1 5.1(3) . . . 2_655 ?
C2 C1 O1 Cd1 -172.7(2) . . . 2_655 ?
O1 C1 O2 Cd1 -5.1(3) . . . 2_655 ?
C2 C1 O2 Cd1 172.7(2) . . . 2_655 ?
O4 C8 O3 Cd2 -2.9(3) . . . 2_666 ?
C6 C8 O3 Cd2 176.40(19) . . . 2_666 ?
O3 C8 O4 Cd1 -152.5(4) . . . 1_455 ?
C6 C8 O4 Cd1 28.3(7) . . . 1_455 ?
Cd2 C8 O4 Cd1 -155.2(6) 2_666 . . 1_455 ?
O3 C8 O4 Cd2 2.7(3) . . . 2_666 ?
C6 C8 O4 Cd2 -176.5(2) . . . 2_666 ?
C5 C4 O5 C29 0.9(3) . . . . ?
C3 C4 O5 C29 179.3(2) . . . . ?
C10 C29 O5 C4 -80.3(3) . . . . ?
C14 C29 O5 C4 100.7(3) . . . . ?
O7 C15 O6 Cd1 1.2(3) . . . . ?
C14 C15 O6 Cd1 -176.13(15) . . . . ?
O1 Cd1 O6 C15 67.54(19) 2_655 . . . ?
O2 Cd1 O6 C15 127.48(18) 2_655 . . . ?
O4 Cd1 O6 C15 -140.1(2) 1_655 . . . ?
O9 Cd1 O6 C15 -60.7(2) 2_766 . . . ?
O8 Cd1 O6 C15 -56.18(19) 2_766 . . . ?
C1 Cd1 O6 C15 94.3(2) 2_655 . . . ?
C16 Cd1 O6 C15 -61.3(2) 2_766 . . . ?
O6 C15 O7 Cd2 66.6(3) . . . . ?
C14 C15 O7 Cd2 -116.2(2) . . . . ?
O8 Cd2 O7 C15 -40.1(2) 2_766 . . . ?
O3 Cd2 O7 C15 137.4(2) 2_666 . . . ?
N1 Cd2 O7 C15 -131.2(2) . . . . ?
N2 Cd2 O7 C15 -117.4(3) . . . . ?
O4 Cd2 O7 C15 82.7(2) 2_666 . . . ?
C8 Cd2 O7 C15 110.7(2) 2_666 . . . ?
O9 C16 O8 Cd2 -107.2(3) . . . 2_766 ?
C13 C16 O8 Cd2 75.9(3) . . . 2_766 ?
Cd1 C16 O8 Cd2 -119.10(15) 2_766 . . 2_766 ?
O9 C16 O8 Cd1 11.9(2) . . . 2_766 ?
C13 C16 O8 Cd1 -165.0(2) . . . 2_766 ?
O8 C16 O9 Cd1 -12.0(3) . . . 2_766 ?
C13 C16 O9 Cd1 164.9(2) . . . 2_766 ?

_cod_database_fobs_code 2108685
