#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210787.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_7210787
loop_
_publ_author_name
'Chen, Huan-Huan'
'Yang, Jin'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 A series of tetranuclear-cluster-containing complexes based on
 pendent-arm macrocyclic ligand and different carboxylates: syntheses,
 structures, photoluminescence, and magnetic properties
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5168
_journal_paper_doi               10.1039/c3ce40239h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C36 H52 Co4 N4 O18 '
_chemical_formula_sum            'C36 H52 Co4 N4 O18'
_chemical_formula_weight         1064.54
_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                115.129(5)
_cell_angle_beta                 109.861(5)
_cell_angle_gamma                97.138(5)
_cell_formula_units_Z            1
_cell_length_a                   10.070(5)
_cell_length_b                   10.734(5)
_cell_length_c                   11.474(5)
_cell_measurement_reflns_used    4484
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     1002.2(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9787
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    1.711
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.261
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4484
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0395
_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)+(0.0679P)²+0.3194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                3824
_reflns_number_total             4484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40239h.txt
_cod_data_source_block           Compound-1
_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 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7210787
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
Co1 Co 0.89086(3) 0.37720(3) 0.99067(3) 0.01589(11) Uani 1 1 d .
Co2 Co 0.85799(4) 0.71316(4) 1.13546(3) 0.01984(11) Uani 1 1 d .
C1 C 1.4825(4) 0.6436(4) 1.6475(4) 0.0498(9) Uani 1 1 d .
H1A H 1.5719 0.7162 1.6779 0.075 Uiso 1 1 calc R
H1B H 1.5001 0.5517 1.6219 0.075 Uiso 1 1 calc R
H1C H 1.4535 0.6697 1.7240 0.075 Uiso 1 1 calc R
C2 C 1.3600(3) 0.6325(3) 1.5194(3) 0.0324(6) Uani 1 1 d .
C3 C 1.2189(3) 0.5367(3) 1.4535(3) 0.0298(6) Uani 1 1 d .
H3 H 1.1989 0.4780 1.4901 0.036 Uiso 1 1 calc R
C4 C 1.1044(3) 0.5237(3) 1.3341(3) 0.0223(5) Uani 1 1 d .
C5 C 1.1356(3) 0.6095(3) 1.2765(2) 0.0191(5) Uani 1 1 d .
C6 C 1.2734(3) 0.7168(3) 1.3489(2) 0.0227(5) Uani 1 1 d .
C7 C 1.3838(3) 0.7237(3) 1.4665(3) 0.0295(6) Uani 1 1 d .
H7 H 1.4771 0.7920 1.5114 0.035 Uiso 1 1 calc R
C8 C 0.9479(3) 0.4353(3) 1.2824(3) 0.0252(5) Uani 1 1 d .
H8A H 0.9458 0.4061 1.3512 0.030 Uiso 1 1 calc R
H8B H 0.8854 0.4970 1.2815 0.030 Uiso 1 1 calc R
C9 C 0.7257(3) 0.2390(3) 1.1052(3) 0.0274(6) Uani 1 1 d .
H9A H 0.6731 0.3082 1.1021 0.033 Uiso 1 1 calc R
H9B H 0.7255 0.2242 1.1829 0.033 Uiso 1 1 calc R
C10 C 0.6394(3) 0.0946(3) 0.9644(3) 0.0319(6) Uani 1 1 d .
H10A H 0.6621 0.0175 0.9825 0.038 Uiso 1 1 calc R
H10B H 0.5340 0.0801 0.9374 0.038 Uiso 1 1 calc R
C11 C 0.6672(3) 0.0772(3) 0.8366(3) 0.0285(6) Uani 1 1 d .
H11A H 0.7559 0.0482 0.8440 0.034 Uiso 1 1 calc R
H11B H 0.5845 -0.0011 0.7501 0.034 Uiso 1 1 calc R
C12 C 0.7027(3) 0.1649(3) 0.6861(3) 0.0247(5) Uani 1 1 d .
H12A H 0.6141 0.0866 0.6073 0.030 Uiso 1 1 calc R
H12B H 0.7861 0.1274 0.6923 0.030 Uiso 1 1 calc R
C13 C 0.9698(3) 0.2028(3) 1.1385(3) 0.0239(5) Uani 1 1 d .
H13A H 0.9031 0.1041 1.0846 0.029 Uiso 1 1 calc R
H13B H 1.0255 0.2250 1.2362 0.029 Uiso 1 1 calc R
C14 C 1.0770(3) 0.2134(3) 1.0745(3) 0.0197(5) Uani 1 1 d .
C15 C 0.5572(3) 0.2611(3) 0.8124(3) 0.0244(5) Uani 1 1 d .
H15A H 0.5049 0.2276 0.8559 0.029 Uiso 1 1 calc R
H15B H 0.4892 0.2213 0.7126 0.029 Uiso 1 1 calc R
C16 C 0.6029(3) 0.4249(3) 0.8866(3) 0.0200(5) Uani 1 1 d .
C17 C 0.8557(5) 1.0643(4) 1.3667(4) 0.0547(10) Uani 1 1 d .
H17A H 0.8766 1.1624 1.4386 0.082 Uiso 1 1 calc R
H17B H 0.8045 0.9987 1.3855 0.082 Uiso 1 1 calc R
H17C H 0.7943 1.0497 1.2743 0.082 Uiso 1 1 calc R
C18 C 0.9990(4) 1.0364(3) 1.3696(3) 0.0364(7) Uani 1 1 d .
N1 N 0.8807(2) 0.3028(2) 1.1380(2) 0.0211(4) Uani 1 1 d .
N2 N 0.6861(2) 0.2072(2) 0.8210(2) 0.0200(4) Uani 1 1 d .
O1 O 1.0306(4) 0.5896(3) 1.1533(4) 0.0132(5) Uani 0.85 1 d PU
O2 O 1.0551(2) 0.2819(2) 1.00466(19) 0.0219(4) Uani 1 1 d U
O3 O 1.1731(2) 0.1541(2) 1.0878(2) 0.0320(4) Uani 1 1 d U
O4 O 0.73862(19) 0.49184(19) 0.97954(18) 0.0221(4) Uani 1 1 d U
O5 O 0.5081(2) 0.4842(2) 0.8604(2) 0.0287(4) Uani 1 1 d U
O6 O 0.9935(2) 0.9147(2) 1.2821(2) 0.0382(5) Uani 1 1 d U
O7 O 1.1197(3) 1.1347(3) 1.4572(3) 0.0638(9) Uani 1 1 d U
O1' O 1.032(3) 0.618(3) 1.148(3) 0.022(2) Uiso 0.15 1 d PU
O1W O 0.6721(2) 0.7675(2) 1.0329(2) 0.0291(4) Uani 1 1 d DU
H1WA H 0.714(4) 0.803(4) 0.995(3) 0.044 Uiso 1 1 d D
H1WB H 0.603(3) 0.689(3) 0.974(3) 0.044 Uiso 1 1 d D
O2W O 0.7859(2) 0.6827(2) 1.2712(2) 0.0292(4) Uani 1 1 d DU
H2WA H 0.694(2) 0.636(4) 1.241(3) 0.044 Uiso 1 1 d D
H2WB H 0.825(3) 0.740(3) 1.3636(19) 0.044 Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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' Co1 O2 72.8(7) 2_767 .
O1' Co1 O4 103.6(7) 2_767 .
O2 Co1 O4 174.28(7) . .
O1' Co1 O1 92.9(7) 2_767 .
O2 Co1 O1 96.17(11) . .
O4 Co1 O1 79.41(10) . .
O1' Co1 N2 92.6(8) 2_767 .
O2 Co1 N2 106.48(9) . .
O4 Co1 N2 77.91(8) . .
O1 Co1 N2 157.32(10) . .
O1' Co1 N1 150.6(7) 2_767 .
O2 Co1 N1 78.16(8) . .
O4 Co1 N1 105.68(8) . .
O1 Co1 N1 94.84(10) . .
N2 Co1 N1 91.02(9) . .
O1' Co1 O1 7.6(7) 2_767 2_767
O2 Co1 O1 79.10(9) . 2_767
O4 Co1 O1 97.03(9) . 2_767
O1 Co1 O1 88.00(13) . 2_767
N2 Co1 O1 95.01(11) . 2_767
N1 Co1 O1 157.26(10) . 2_767
O1' Co1 O1' 88.7(10) 2_767 .
O2 Co1 O1' 100.1(7) . .
O4 Co1 O1' 75.1(7) . .
O1 Co1 O1' 6.9(6) . .
N2 Co1 O1' 152.5(6) . .
N1 Co1 O1' 101.2(6) . .
O1 Co1 O1' 83.2(6) 2_767 .
O6 Co2 O2W 94.63(9) . .
O6 Co2 O2 89.41(9) . 2_767
O2W Co2 O2 171.15(8) . 2_767
O6 Co2 O4 172.74(8) . .
O2W Co2 O4 88.45(8) . .
O2 Co2 O4 86.66(8) 2_767 .
O6 Co2 O1' 94.7(7) . .
O2W Co2 O1' 102.2(6) . .
O2 Co2 O1' 69.5(6) 2_767 .
O4 Co2 O1' 78.2(7) . .
O6 Co2 O1W 97.90(10) . .
O2W Co2 O1W 97.02(9) . .
O2 Co2 O1W 90.19(8) 2_767 .
O4 Co2 O1W 88.22(8) . .
O1' Co2 O1W 156.0(7) . .
O6 Co2 O1 99.00(11) . .
O2W Co2 O1 96.30(10) . .
O2 Co2 O1 75.27(9) 2_767 .
O4 Co2 O1 74.10(10) . .
O1' Co2 O1 7.0(6) . .
O1W Co2 O1 157.50(10) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C7 117.0(3) . .
C3 C2 C1 122.0(3) . .
C7 C2 C1 121.0(3) . .
C2 C3 C4 123.0(3) . .
C2 C3 H3 118.5 . .
C4 C3 H3 118.5 . .
C3 C4 C5 118.5(2) . .
C3 C4 C8 120.0(2) . .
C5 C4 C8 121.0(2) . .
O1 C5 C6 120.8(2) . .
O1 C5 C4 119.6(2) . .
C6 C5 C4 119.5(2) . .
O1 C5 O1' 11.1(9) . .
C6 C5 O1' 110.7(9) . .
C4 C5 O1' 129.4(10) . .
C7 C6 C5 119.0(3) . .
C7 C6 C12 119.6(2) . 2_767
C5 C6 C12 121.0(2) . 2_767
C2 C7 C6 122.5(3) . .
C2 C7 H7 118.7 . .
C6 C7 H7 118.7 . .
N1 C8 C4 116.3(2) . .
N1 C8 H8A 108.2 . .
C4 C8 H8A 108.2 . .
N1 C8 H8B 108.2 . .
C4 C8 H8B 108.2 . .
H8A C8 H8B 107.4 . .
N1 C9 C10 115.3(2) . .
N1 C9 H9A 108.4 . .
C10 C9 H9A 108.4 . .
N1 C9 H9B 108.4 . .
C10 C9 H9B 108.4 . .
H9A C9 H9B 107.5 . .
C11 C10 C9 117.4(2) . .
C11 C10 H10A 107.9 . .
C9 C10 H10A 107.9 . .
C11 C10 H10B 107.9 . .
C9 C10 H10B 107.9 . .
H10A C10 H10B 107.2 . .
N2 C11 C10 115.7(2) . .
N2 C11 H11A 108.4 . .
C10 C11 H11A 108.4 . .
N2 C11 H11B 108.4 . .
C10 C11 H11B 108.4 . .
H11A C11 H11B 107.4 . .
N2 C12 C6 115.9(2) . 2_767
N2 C12 H12A 108.3 . .
C6 C12 H12A 108.3 2_767 .
N2 C12 H12B 108.3 . .
C6 C12 H12B 108.3 2_767 .
H12A C12 H12B 107.4 . .
N1 C13 C14 112.5(2) . .
N1 C13 H13A 109.1 . .
C14 C13 H13A 109.1 . .
N1 C13 H13B 109.1 . .
C14 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
O3 C14 O2 124.9(2) . .
O3 C14 C13 119.4(2) . .
O2 C14 C13 115.7(2) . .
N2 C15 C16 112.2(2) . .
N2 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
N2 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
O5 C16 O4 124.8(2) . .
O5 C16 C15 119.3(2) . .
O4 C16 C15 115.8(2) . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O6 C18 O7 121.4(3) . .
O6 C18 C17 118.6(3) . .
O7 C18 C17 120.0(3) . .
C9 N1 C13 113.0(2) . .
C9 N1 C8 107.1(2) . .
C13 N1 C8 109.3(2) . .
C9 N1 Co1 111.12(16) . .
C13 N1 Co1 110.07(15) . .
C8 N1 Co1 105.91(15) . .
C15 N2 C11 112.1(2) . .
C15 N2 C12 109.2(2) . .
C11 N2 C12 107.2(2) . .
C15 N2 Co1 110.89(15) . .
C11 N2 Co1 111.53(16) . .
C12 N2 Co1 105.62(15) . .
C5 O1 Co1 119.14(17) . .
C5 O1 Co1 116.8(2) . 2_767
Co1 O1 Co1 92.00(13) . 2_767
C5 O1 Co2 125.9(2) . .
Co1 O1 Co2 99.43(14) . .
Co1 O1 Co2 96.49(9) 2_767 .
C14 O2 Co1 121.18(15) . .
C14 O2 Co2 129.04(16) . 2_767
Co1 O2 Co2 108.96(8) . 2_767
C16 O4 Co1 119.71(16) . .
C16 O4 Co2 133.21(17) . .
Co1 O4 Co2 107.05(8) . .
C18 O6 Co2 143.7(2) . .
C5 O1' Co1 118.2(16) . 2_767
C5 O1' Co2 127.7(15) . .
Co1 O1' Co2 108.7(10) 2_767 .
C5 O1' Co1 101.4(10) . .
Co1 O1' Co1 91.3(10) 2_767 .
Co2 O1' Co1 99.2(11) . .
Co2 O1W H1WA 96(3) . .
Co2 O1W H1WB 106(3) . .
H1WA O1W H1WB 114(3) . .
Co2 O2W H2WA 121(2) . .
Co2 O2W H2WB 125(2) . .
H2WA O2W H2WB 109(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1' 2.01(2) 2_767
Co1 O2 2.046(2) .
Co1 O4 2.086(2) .
Co1 O1 2.113(3) .
Co1 N2 2.166(2) .
Co1 N1 2.179(2) .
Co1 O1 2.191(3) 2_767
Co1 O1' 2.31(3) .
Co2 O6 1.997(2) .
Co2 O2W 2.050(2) .
Co2 O2 2.0908(19) 2_767
Co2 O4 2.123(2) .
Co2 O1' 2.13(3) .
Co2 O1W 2.142(2) .
Co2 O1 2.321(3) .
C1 C2 1.510(4) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.376(4) .
C2 C7 1.389(4) .
C3 C4 1.396(4) .
C3 H3 0.9300 .
C4 C5 1.404(4) .
C4 C8 1.500(4) .
C5 O1 1.354(4) .
C5 C6 1.396(4) .
C5 O1' 1.53(2) .
C6 C7 1.392(4) .
C6 C12 1.501(4) 2_767
C7 H7 0.9300 .
C8 N1 1.491(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N1 1.471(3) .
C9 C10 1.534(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.524(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N2 1.478(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N2 1.492(3) .
C12 C6 1.501(4) 2_767
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N1 1.483(3) .
C13 C14 1.516(3) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O3 1.225(3) .
C14 O2 1.285(3) .
C15 N2 1.476(3) .
C15 C16 1.512(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 O5 1.235(3) .
C16 O4 1.279(3) .
C17 C18 1.502(5) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 O6 1.244(4) .
C18 O7 1.246(4) .
O1 Co1 2.191(3) 2_767
O2 Co2 2.0908(18) 2_767
O1' Co1 2.01(2) 2_767
O1W H1WA 0.855(17) .
O1W H1WB 0.841(17) .
O2W H2WA 0.864(18) .
O2W H2WB 0.872(17) .
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
O1W H1WA O3 0.855(17) 1.84(2) 2.681(3) 166(4) 2_767
O2W H2WA O5 0.864(18) 1.904(17) 2.757(3) 169(3) 2_667
O2W H2WB O7 0.872(17) 1.741(19) 2.606(3) 171(4) 2_778
O1W H1WB O5 0.841(17) 1.90(2) 2.704(3) 158(4) .
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_4
C7 C2 C3 C4 3.3(4) . .
C1 C2 C3 C4 -179.3(3) . .
C2 C3 C4 C5 1.7(4) . .
C2 C3 C4 C8 -170.1(3) . .
C3 C4 C5 O1 174.0(3) . .
C8 C4 C5 O1 -14.3(4) . .
C3 C4 C5 C6 -7.6(4) . .
C8 C4 C5 C6 164.1(2) . .
C3 C4 C5 O1' -179.6(13) . .
C8 C4 C5 O1' -8.0(13) . .
O1 C5 C6 C7 -173.2(3) . .
C4 C5 C6 C7 8.4(4) . .
O1' C5 C6 C7 -178.2(11) . .
O1 C5 C6 C12 14.7(4) . 2_767
C4 C5 C6 C12 -163.7(2) . 2_767
O1' C5 C6 C12 9.7(11) . 2_767
C3 C2 C7 C6 -2.5(4) . .
C1 C2 C7 C6 -179.9(3) . .
C5 C6 C7 C2 -3.3(4) . .
C12 C6 C7 C2 168.9(3) 2_767 .
C3 C4 C8 N1 -115.0(3) . .
C5 C4 C8 N1 73.5(3) . .
N1 C9 C10 C11 -38.3(3) . .
C9 C10 C11 N2 -38.8(4) . .
N1 C13 C14 O3 168.8(2) . .
N1 C13 C14 O2 -13.5(3) . .
N2 C15 C16 O5 163.0(2) . .
N2 C15 C16 O4 -20.8(3) . .
C10 C9 N1 C13 -55.5(3) . .
C10 C9 N1 C8 -176.0(2) . .
C10 C9 N1 Co1 68.8(2) . .
C14 C13 N1 C9 141.6(2) . .
C14 C13 N1 C8 -99.2(2) . .
C14 C13 N1 Co1 16.8(3) . .
C4 C8 N1 C9 -176.3(2) . .
C4 C8 N1 C13 60.9(3) . .
C4 C8 N1 Co1 -57.6(2) . .
O1' Co1 N1 C9 -128.5(15) 2_767 .
O2 Co1 N1 C9 -137.99(18) . .
O4 Co1 N1 C9 46.37(18) . .
O1 Co1 N1 C9 126.70(19) . .
N2 Co1 N1 C9 -31.36(17) . .
O1 Co1 N1 C9 -136.9(3) 2_767 .
O1' Co1 N1 C9 123.9(7) . .
O1' Co1 N1 C13 -2.6(15) 2_767 .
O2 Co1 N1 C13 -12.07(16) . .
O4 Co1 N1 C13 172.29(16) . .
O1 Co1 N1 C13 -107.38(19) . .
N2 Co1 N1 C13 94.56(17) . .
O1 Co1 N1 C13 -11.0(4) 2_767 .
O1' Co1 N1 C13 -110.2(7) . .
O1' Co1 N1 C8 115.5(15) 2_767 .
O2 Co1 N1 C8 106.02(17) . .
O4 Co1 N1 C8 -69.62(17) . .
O1 Co1 N1 C8 10.72(18) . .
N2 Co1 N1 C8 -147.34(16) . .
O1 Co1 N1 C8 107.1(3) 2_767 .
O1' Co1 N1 C8 7.9(7) . .
C16 C15 N2 C11 144.0(2) . .
C16 C15 N2 C12 -97.4(2) . .
C16 C15 N2 Co1 18.6(2) . .
C10 C11 N2 C15 -56.8(3) . .
C10 C11 N2 C12 -176.6(2) . .
C10 C11 N2 Co1 68.2(3) . .
C6 C12 N2 C15 59.6(3) 2_767 .
C6 C12 N2 C11 -178.8(2) 2_767 .
C6 C12 N2 Co1 -59.8(2) 2_767 .
O1' Co1 N2 C15 -113.3(7) 2_767 .
O2 Co1 N2 C15 173.79(15) . .
O4 Co1 N2 C15 -9.99(16) . .
O1 Co1 N2 C15 -9.3(3) . .
N1 Co1 N2 C15 95.83(17) . .
O1 Co1 N2 C15 -106.12(17) 2_767 .
O1' Co1 N2 C15 -21.1(14) . .
O1' Co1 N2 C11 121.0(7) 2_767 .
O2 Co1 N2 C11 48.11(18) . .
O4 Co1 N2 C11 -135.67(18) . .
O1 Co1 N2 C11 -135.0(3) . .
N1 Co1 N2 C11 -29.85(17) . .
O1 Co1 N2 C11 128.20(18) 2_767 .
O1' Co1 N2 C11 -146.8(13) . .
O1' Co1 N2 C12 4.9(7) 2_767 .
O2 Co1 N2 C12 -67.98(16) . .
O4 Co1 N2 C12 108.24(16) . .
O1 Co1 N2 C12 108.9(3) . .
N1 Co1 N2 C12 -145.93(16) . .
O1 Co1 N2 C12 12.11(17) 2_767 .
O1' Co1 N2 C12 97.1(13) . .
C6 C5 O1 Co1 144.6(2) . .
C4 C5 O1 Co1 -37.0(4) . .
O1' C5 O1 Co1 170(6) . .
C6 C5 O1 Co1 35.5(3) . 2_767
C4 C5 O1 Co1 -146.1(2) . 2_767
O1' C5 O1 Co1 60(6) . 2_767
C6 C5 O1 Co2 -86.0(3) . .
C4 C5 O1 Co2 92.4(3) . .
O1' C5 O1 Co2 -61(6) . .
O1' Co1 O1 C5 -116.7(6) 2_767 .
O2 Co1 O1 C5 -43.7(3) . .
O4 Co1 O1 C5 140.0(3) . .
N2 Co1 O1 C5 139.3(2) . .
N1 Co1 O1 C5 34.9(3) . .
O1 Co1 O1 C5 -122.5(3) 2_767 .
O1' Co1 O1 C5 -169(6) . .
O1' Co1 O1 Co1 5.8(8) 2_767 2_767
O2 Co1 O1 Co1 78.80(10) . 2_767
O4 Co1 O1 Co1 -97.53(10) . 2_767
N2 Co1 O1 Co1 -98.2(3) . 2_767
N1 Co1 O1 Co1 157.39(10) . 2_767
O1 Co1 O1 Co1 0.0 2_767 2_767
O1' Co1 O1 Co1 -46(6) . 2_767
O1' Co1 O1 Co2 102.7(7) 2_767 .
O2 Co1 O1 Co2 175.73(9) . .
O4 Co1 O1 Co2 -0.61(8) . .
N2 Co1 O1 Co2 -1.3(3) . .
N1 Co1 O1 Co2 -105.69(10) . .
O1 Co1 O1 Co2 96.92(11) 2_767 .
O1' Co1 O1 Co2 50(6) . .
O6 Co2 O1 C5 46.1(3) . .
O2W Co2 O1 C5 -49.6(2) . .
O2 Co2 O1 C5 133.1(3) 2_767 .
O4 Co2 O1 C5 -136.2(3) . .
O1' Co2 O1 C5 99(6) . .
O1W Co2 O1 C5 -175.7(2) . .
O6 Co2 O1 Co1 -177.09(10) . .
O2W Co2 O1 Co1 87.18(11) . .
O2 Co2 O1 Co1 -90.09(11) 2_767 .
O4 Co2 O1 Co1 0.61(8) . .
O1' Co2 O1 Co1 -125(6) . .
O1W Co2 O1 Co1 -38.8(3) . .
O6 Co2 O1 Co1 -83.96(12) . 2_767
O2W Co2 O1 Co1 -179.69(10) . 2_767
O2 Co2 O1 Co1 3.04(9) 2_767 2_767
O4 Co2 O1 Co1 93.74(12) . 2_767
O1' Co2 O1 Co1 -32(6) . 2_767
O1W Co2 O1 Co1 54.3(3) . 2_767
O3 C14 O2 Co1 -179.8(2) . .
C13 C14 O2 Co1 2.7(3) . .
O3 C14 O2 Co2 11.8(4) . 2_767
C13 C14 O2 Co2 -165.73(16) . 2_767
O1' Co1 O2 C14 -169.6(8) 2_767 .
O4 Co1 O2 C14 138.3(6) . .
O1 Co1 O2 C14 99.2(2) . .
N2 Co1 O2 C14 -82.01(19) . .
N1 Co1 O2 C14 5.52(18) . .
O1 Co1 O2 C14 -174.1(2) 2_767 .
O1' Co1 O2 C14 104.9(6) . .
O1' Co1 O2 Co2 0.9(8) 2_767 2_767
O4 Co1 O2 Co2 -51.2(7) . 2_767
O1 Co1 O2 Co2 -90.32(11) . 2_767
N2 Co1 O2 Co2 88.48(10) . 2_767
N1 Co1 O2 Co2 176.01(10) . 2_767
O1 Co1 O2 Co2 -3.56(10) 2_767 2_767
O1' Co1 O2 Co2 -84.6(6) . 2_767
O5 C16 O4 Co1 -171.56(19) . .
C15 C16 O4 Co1 12.5(3) . .
O5 C16 O4 Co2 6.1(4) . .
C15 C16 O4 Co2 -169.82(16) . .
O1' Co1 O4 C16 88.5(8) 2_767 .
O2 Co1 O4 C16 139.3(6) . .
O1 Co1 O4 C16 178.9(2) . .
N2 Co1 O4 C16 -1.33(18) . .
N1 Co1 O4 C16 -88.97(19) . .
O1 Co1 O4 C16 92.3(2) 2_767 .
O1' Co1 O4 C16 173.4(7) . .
O1' Co1 O4 Co2 -89.8(8) 2_767 .
O2 Co1 O4 Co2 -38.9(7) . .
O1 Co1 O4 Co2 0.68(10) . .
N2 Co1 O4 Co2 -179.59(9) . .
N1 Co1 O4 Co2 92.78(10) . .
O1 Co1 O4 Co2 -85.94(11) 2_767 .
O1' Co1 O4 Co2 -4.9(6) . .
O6 Co2 O4 C16 -160.3(6) . .
O2W Co2 O4 C16 84.4(2) . .
O2 Co2 O4 C16 -102.9(2) 2_767 .
O1' Co2 O4 C16 -172.7(7) . .
O1W Co2 O4 C16 -12.6(2) . .
O1 Co2 O4 C16 -178.6(2) . .
O6 Co2 O4 Co1 17.6(7) . .
O2W Co2 O4 Co1 -97.63(10) . .
O2 Co2 O4 Co1 74.99(9) 2_767 .
O1' Co2 O4 Co1 5.2(6) . .
O1W Co2 O4 Co1 165.29(9) . .
O1 Co2 O4 Co1 -0.64(9) . .
O7 C18 O6 Co2 171.4(3) . .
C17 C18 O6 Co2 -9.5(5) . .
O2W Co2 O6 C18 -54.5(4) . .
O2 Co2 O6 C18 133.4(4) 2_767 .
O4 Co2 O6 C18 -169.4(5) . .
O1' Co2 O6 C18 -157.2(7) . .
O1W Co2 O6 C18 43.3(4) . .
O1 Co2 O6 C18 -151.6(4) . .
O1 C5 O1' Co1 -106(6) . 2_767
C6 C5 O1' Co1 51.0(15) . 2_767
C4 C5 O1' Co1 -136.4(9) . 2_767
O1 C5 O1' Co2 103(6) . .
C6 C5 O1' Co2 -100.0(15) . .
C4 C5 O1' Co2 72.6(18) . .
O1 C5 O1' Co1 -8(5) . .
C6 C5 O1' Co1 148.7(6) . .
C4 C5 O1' Co1 -38.7(16) . .
O6 Co2 O1' C5 64.8(16) . .
O2W Co2 O1' C5 -31.0(17) . .
O2 Co2 O1' C5 152.4(18) 2_767 .
O4 Co2 O1' C5 -116.8(17) . .
O1W Co2 O1' C5 -173.7(4) . .
O1 Co2 O1' C5 -63(6) . .
O6 Co2 O1' Co1 -88.5(10) . 2_767
O2W Co2 O1' Co1 175.8(8) . 2_767
O2 Co2 O1' Co1 -0.8(7) 2_767 2_767
O4 Co2 O1' Co1 90.0(10) . 2_767
O1W Co2 O1' Co1 33(2) . 2_767
O1 Co2 O1' Co1 143(7) . 2_767
O6 Co2 O1' Co1 177.0(6) . .
O2W Co2 O1' Co1 81.2(8) . .
O2 Co2 O1' Co1 -95.4(8) 2_767 .
O4 Co2 O1' Co1 -4.6(6) . .
O1W Co2 O1' Co1 -61.4(18) . .
O1 Co2 O1' Co1 49(6) . .
O1' Co1 O1' C5 -119.2(17) 2_767 .
O2 Co1 O1' C5 -46.9(12) . .
O4 Co1 O1' C5 136.4(13) . .
O1 Co1 O1' C5 9(5) . .
N2 Co1 O1' C5 147.7(6) . .
N1 Co1 O1' C5 32.9(13) . .
O1 Co1 O1' C5 -124.5(12) 2_767 .
O1' Co1 O1' Co1 0.0 2_767 2_767
O2 Co1 O1' Co1 72.3(8) . 2_767
O4 Co1 O1' Co1 -104.4(8) . 2_767
O1 Co1 O1' Co1 128(7) . 2_767
N2 Co1 O1' Co1 -93.2(15) . 2_767
N1 Co1 O1' Co1 152.1(6) . 2_767
O1 Co1 O1' Co1 -5.3(7) 2_767 2_767
O1' Co1 O1' Co2 109.1(11) 2_767 .
O2 Co1 O1' Co2 -178.5(6) . .
O4 Co1 O1' Co2 4.7(6) . .
O1 Co1 O1' Co2 -123(7) . .
N2 Co1 O1' Co2 16.0(19) . .
N1 Co1 O1' Co2 -98.8(7) . .
O1 Co1 O1' Co2 103.8(8) 2_767 .
