#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:12:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180416 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/85/7208543.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_7208543
loop_
_publ_author_name
'Liu, Ying-Ying'
'Chen, Chun'
'Ma, Jian-Fang'
'Yang, Jin'
_publ_section_title
;
 A series of complexes constructed by different calix[4]arene derivatives
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              6201
_journal_paper_doi               10.1039/c2ce25650a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C120 H94 Co N6 O12'
_chemical_formula_weight         1870.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.1320(4)
_cell_length_b                   17.1320(4)
_cell_length_c                   29.2524(9)
_cell_measurement_temperature    293(2)
_cell_volume                     7435.5(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_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 0.977
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            11416
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2937
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0941
_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)+(0.1233P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2323
_refine_ls_wR_factor_ref         0.2411
_reflns_number_gt                3525
_reflns_number_total             6097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25650a.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7208543
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 0.0000 1.0000 1.06777(4) 0.0500(4) Uani 1 3 d S
C1 C 0.0997(5) 1.1448(5) 1.1461(2) 0.0668(17) Uani 1 1 d .
H1 H 0.0440 1.1199 1.1606 0.080 Uiso 1 1 calc R
C2 C 0.1725(7) 1.2178(6) 1.1668(3) 0.079(2) Uani 1 1 d .
H2 H 0.1669 1.2424 1.1941 0.095 Uiso 1 1 calc R
C3 C 0.2518(7) 1.2508(6) 1.1445(3) 0.087(2) Uani 1 1 d .
H3 H 0.3014 1.3002 1.1576 0.104 Uiso 1 1 calc R
C4 C 0.2664(5) 1.2182(5) 1.1044(3) 0.0666(17) Uani 1 1 d .
C5 C 0.3460(6) 1.2518(7) 1.0789(4) 0.101(3) Uani 1 1 d .
H5 H 0.3957 1.3047 1.0892 0.122 Uiso 1 1 calc R
C6 C 0.3569(5) 1.2136(6) 1.0402(3) 0.088(2) Uani 1 1 d .
H6 H 0.4124 1.2366 1.0257 0.105 Uiso 1 1 calc R
C7 C 0.2793(4) 1.1378(5) 1.0235(2) 0.0623(16) Uani 1 1 d .
C8 C 0.2820(7) 1.0894(7) 0.9841(3) 0.099(3) Uani 1 1 d .
H8 H 0.3357 1.1086 0.9684 0.119 Uiso 1 1 calc R
C9 C 0.2034(6) 1.0134(6) 0.9696(3) 0.076(2) Uani 1 1 d .
H9 H 0.2038 0.9800 0.9447 0.092 Uiso 1 1 calc R
C10 C 0.1263(6) 0.9897(5) 0.9928(2) 0.074(2) Uani 1 1 d .
H10 H 0.0739 0.9400 0.9821 0.088 Uiso 1 1 calc R
C11 C 0.1952(4) 1.0994(4) 1.0453(2) 0.0569(15) Uani 1 1 d .
C12 C 0.1874(5) 1.1430(4) 1.0866(2) 0.0561(14) Uani 1 1 d .
C13 C 0.2869(7) 0.8299(6) 0.9870(2) 0.083(2) Uani 1 1 d .
C14 C 0.1952(6) 0.7900(5) 0.9878(3) 0.079(2) Uani 1 1 d .
C15 C 0.1522(8) 0.7982(8) 1.0259(4) 0.111(3) Uani 1 1 d .
H15 H 0.0895 0.7690 1.0262 0.133 Uiso 1 1 calc R
C16 C 0.1997(9) 0.8490(9) 1.0641(3) 0.124(4) Uani 1 1 d .
H16 H 0.1709 0.8550 1.0897 0.149 Uiso 1 1 calc R
C17 C 0.2871(9) 0.8873(7) 1.0614(3) 0.108(3) Uani 1 1 d .
H17 H 0.3205 0.9219 1.0861 0.130 Uiso 1 1 calc R
C18 C 0.3349(7) 0.8807(6) 1.0240(3) 0.093(2) Uani 1 1 d .
C19 C 0.4402(8) 0.9269(7) 1.0245(3) 0.106(3) Uani 1 1 d .
H19A H 0.4583 0.8908 1.0068 0.128 Uiso 1 1 calc R
H19B H 0.4603 0.9292 1.0557 0.128 Uiso 1 1 calc R
C20 C 0.4870(7) 1.0246(8) 1.0045(4) 0.111(4) Uani 1 1 d .
C21 C 0.5181(7) 1.0978(9) 1.0340(6) 0.146(4) Uani 1 1 d U
H21 H 0.5148 1.0876 1.0654 0.175 Uiso 1 1 calc R
C22 C 0.5535(8) 1.1848(10) 1.0185(6) 0.159(4) Uani 1 1 d U
H22 H 0.5730 1.2334 1.0384 0.191 Uiso 1 1 calc R
C23 C 0.5583(7) 1.1954(10) 0.9716(6) 0.146(4) Uani 1 1 d U
H23 H 0.5795 1.2535 0.9606 0.175 Uiso 1 1 calc R
C24 C 0.5352(7) 1.1300(8) 0.9403(5) 0.120(4) Uani 1 1 d .
C25 C 0.4936(6) 1.0369(9) 0.9597(4) 0.107(3) Uani 1 1 d D
C26 C 0.5374(8) 1.1467(8) 0.8901(5) 0.134(4) Uani 1 1 d .
H26A H 0.5845 1.2081 0.8840 0.160 Uiso 1 1 calc R
H26B H 0.5536 1.1068 0.8745 0.160 Uiso 1 1 calc RD
C27 C 0.3862(7) 1.0546(8) 0.8505(3) 0.097(3) Uani 1 1 d .
C28 C 0.4540(7) 1.1338(8) 0.8707(5) 0.124(4) Uani 1 1 d .
C29 C 0.4381(9) 1.2098(8) 0.8779(6) 0.140(5) Uani 1 1 d .
H29 H 0.4775 1.2621 0.8937 0.168 Uiso 1 1 calc R
C30 C 0.3660(12) 1.1962(10) 0.8606(7) 0.156(6) Uani 1 1 d .
H30 H 0.3575 1.2458 0.8613 0.187 Uiso 1 1 calc R
C31 C 0.2964(8) 1.1204(9) 0.8406(5) 0.126(4) Uani 1 1 d .
H31 H 0.2442 1.1194 0.8308 0.151 Uiso 1 1 calc R
C32 C 0.3069(8) 1.0470(6) 0.8358(3) 0.093(3) Uani 1 1 d .
C33 C 0.2400(7) 0.9584(6) 0.8164(3) 0.088(2) Uani 1 1 d .
H33A H 0.2707 0.9267 0.8064 0.106 Uiso 1 1 calc RD
H33B H 0.2118 0.9679 0.7899 0.106 Uiso 1 1 calc R
C34 C 0.1777(6) 0.8400(6) 0.8793(3) 0.086(2) Uani 1 1 d .
C35 C 0.1649(7) 0.8984(6) 0.8523(2) 0.084(2) Uani 1 1 d .
C36 C 0.0855(8) 0.9007(7) 0.8570(3) 0.097(3) Uani 1 1 d .
H36 H 0.0735 0.9353 0.8368 0.116 Uiso 1 1 calc R
C37 C 0.0268(6) 0.8549(9) 0.8895(4) 0.109(3) Uani 1 1 d .
H37 H -0.0256 0.8583 0.8920 0.131 Uiso 1 1 calc R
C38 C 0.0417(6) 0.8030(8) 0.9190(4) 0.102(3) Uani 1 1 d .
H38 H -0.0002 0.7730 0.9421 0.122 Uiso 1 1 calc R
C39 C 0.1184(6) 0.7927(5) 0.9163(3) 0.089(3) Uani 1 1 d U
C40 C 0.1353(7) 0.7343(5) 0.9473(4) 0.096(3) Uani 1 1 d U
H40A H 0.1650 0.7076 0.9305 0.115 Uiso 1 1 calc R
H40B H 0.0784 0.6859 0.9587 0.115 Uiso 1 1 calc R
N1 N 0.1047(4) 1.1062(4) 1.10486(18) 0.0635(16) Uani 1 1 d .
N2 N 0.1190(4) 1.0302(4) 1.02870(17) 0.0611(15) Uani 1 1 d .
O1 O 0.2589(5) 0.8382(5) 0.8760(3) 0.113(2) Uani 1 1 d D
H1A H 0.272(9) 0.811(7) 0.857(4) 0.169 Uiso 1 1 d D
O2 O 0.3279(5) 0.8209(5) 0.9495(2) 0.0970(17) Uani 1 1 d D
H2A H 0.376(7) 0.856(10) 0.936(7) 0.145 Uiso 0.67 1 d PD
O3 O 0.4704(5) 0.9721(5) 0.9279(2) 0.1045(18) Uani 1 1 d D
H3A H 0.4569(19) 0.9922(14) 0.9061(5) 0.157 Uiso 1 1 d D
O4 O 0.4061(7) 0.9887(6) 0.8445(3) 0.135(3) Uani 1 1 d D
H4 H 0.362(3) 0.947(9) 0.857(3) 0.203 Uiso 0.67 1 d PD
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
N1 Co1 N1 95.9(2) . 3_465
N1 Co1 N1 95.9(2) . 2_675
N1 Co1 N1 95.9(2) 3_465 2_675
N1 Co1 N2 168.5(2) . 3_465
N1 Co1 N2 76.8(2) 3_465 3_465
N1 Co1 N2 93.7(2) 2_675 3_465
N1 Co1 N2 76.8(2) . .
N1 Co1 N2 93.7(2) 3_465 .
N1 Co1 N2 168.5(2) 2_675 .
N2 Co1 N2 94.64(19) 3_465 .
N1 Co1 N2 93.7(2) . 2_675
N1 Co1 N2 168.5(2) 3_465 2_675
N1 Co1 N2 76.8(2) 2_675 2_675
N2 Co1 N2 94.64(19) 3_465 2_675
N2 Co1 N2 94.64(19) . 2_675
C2 C1 N1 124.3(7) . .
C2 C1 H1 117.9 . .
N1 C1 H1 117.9 . .
C3 C2 C1 115.4(7) . .
C3 C2 H2 122.3 . .
C1 C2 H2 122.3 . .
C2 C3 C4 126.2(8) . .
C2 C3 H3 116.9 . .
C4 C3 H3 116.9 . .
C3 C4 C5 128.7(8) . .
C3 C4 C12 113.4(7) . .
C5 C4 C12 117.9(7) . .
C6 C5 C4 125.6(8) . .
C6 C5 H5 117.2 . .
C4 C5 H5 117.2 . .
C5 C6 C7 116.0(8) . .
C5 C6 H6 122.0 . .
C7 C6 H6 122.0 . .
C6 C7 C11 123.5(6) . .
C6 C7 C8 121.8(7) . .
C11 C7 C8 114.6(7) . .
C9 C8 C7 119.4(7) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C10 C9 C8 118.0(7) . .
C10 C9 H9 121.0 . .
C8 C9 H9 121.0 . .
N2 C10 C9 125.9(7) . .
N2 C10 H10 117.1 . .
C9 C10 H10 117.1 . .
N2 C11 C7 124.6(6) . .
N2 C11 C12 116.9(6) . .
C7 C11 C12 118.2(6) . .
N1 C12 C4 125.6(6) . .
N1 C12 C11 115.9(5) . .
C4 C12 C11 118.5(6) . .
O2 C13 C14 119.4(8) . .
O2 C13 C18 122.1(9) . .
C14 C13 C18 118.5(7) . .
C13 C14 C15 120.2(8) . .
C13 C14 C40 122.5(7) . .
C15 C14 C40 117.3(9) . .
C14 C15 C16 122.2(10) . .
C14 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C17 C16 C15 115.4(9) . .
C17 C16 H16 122.3 . .
C15 C16 H16 122.3 . .
C16 C17 C18 125.2(10) . .
C16 C17 H17 117.4 . .
C18 C17 H17 117.4 . .
C13 C18 C17 118.4(10) . .
C13 C18 C19 120.1(8) . .
C17 C18 C19 121.4(9) . .
C18 C19 C20 112.5(8) . .
C18 C19 H19A 109.1 . .
C20 C19 H19A 109.1 . .
C18 C19 H19B 109.1 . .
C20 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
C25 C20 C21 120.5(14) . .
C25 C20 C19 119.8(9) . .
C21 C20 C19 119.6(12) . .
C22 C21 C20 122.4(16) . .
C22 C21 H21 118.8 . .
C20 C21 H21 118.8 . .
C21 C22 C23 115.9(13) . .
C21 C22 H22 122.1 . .
C23 C22 H22 122.1 . .
C24 C23 C22 126.4(16) . .
C24 C23 H23 116.8 . .
C22 C23 H23 116.8 . .
C23 C24 C25 114.5(13) . .
C23 C24 C26 122.8(13) . .
C25 C24 C26 122.0(11) . .
C20 C25 O3 125.9(11) . .
C20 C25 C24 120.2(12) . .
O3 C25 C24 113.8(10) . .
C28 C26 C24 115.3(9) . .
C28 C26 H26A 108.4 . .
C24 C26 H26A 108.4 . .
C28 C26 H26B 108.4 . .
C24 C26 H26B 108.4 . .
H26A C26 H26B 107.5 . .
O4 C27 C32 122.5(11) . .
O4 C27 C28 115.6(9) . .
C32 C27 C28 121.9(9) . .
C27 C28 C26 126.1(10) . .
C27 C28 C29 119.1(11) . .
C26 C28 C29 114.4(13) . .
C30 C29 C28 112.4(15) . .
C30 C29 H29 123.8 . .
C28 C29 H29 123.8 . .
C29 C30 C31 131.2(15) . .
C29 C30 H30 114.4 . .
C31 C30 H30 114.4 . .
C32 C31 C30 117.5(11) . .
C32 C31 H31 121.3 . .
C30 C31 H31 121.3 . .
C31 C32 C27 117.5(11) . .
C31 C32 C33 126.3(11) . .
C27 C32 C33 116.2(8) . .
C32 C33 C35 112.0(6) . .
C32 C33 H33A 109.2 . .
C35 C33 H33A 109.2 . .
C32 C33 H33B 109.2 . .
C35 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C35 C34 O1 119.6(8) . .
C35 C34 C39 121.4(8) . .
O1 C34 C39 118.1(8) . .
C34 C35 C36 118.6(8) . .
C34 C35 C33 118.8(9) . .
C36 C35 C33 122.6(8) . .
C37 C36 C35 121.5(10) . .
C37 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C36 C37 C38 120.8(10) . .
C36 C37 H37 119.6 . .
C38 C37 H37 119.6 . .
C37 C38 C39 122.6(9) . .
C37 C38 H38 118.7 . .
C39 C38 H38 118.7 . .
C38 C39 C34 114.5(9) . .
C38 C39 C40 124.0(9) . .
C34 C39 C40 121.5(9) . .
C39 C40 C14 110.2(6) . .
C39 C40 H40A 109.6 . .
C14 C40 H40A 109.6 . .
C39 C40 H40B 109.6 . .
C14 C40 H40B 109.6 . .
H40A C40 H40B 108.1 . .
C12 N1 C1 115.0(6) . .
C12 N1 Co1 116.3(4) . .
C1 N1 Co1 128.7(5) . .
C10 N2 C11 116.9(6) . .
C10 N2 Co1 129.1(5) . .
C11 N2 Co1 113.9(4) . .
C34 O1 H1A 128(10) . .
C13 O2 H2A 132(10) . .
C25 O3 H3A 102.9(19) . .
C27 O4 H4 100(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.108(6) .
Co1 N1 2.108(6) 3_465
Co1 N1 2.108(6) 2_675
Co1 N2 2.162(6) 3_465
Co1 N2 2.162(6) .
Co1 N2 2.162(6) 2_675
C1 C2 1.388(12) .
C1 N1 1.398(9) .
C1 H1 0.9300 .
C2 C3 1.351(13) .
C2 H2 0.9300 .
C3 C4 1.376(11) .
C3 H3 0.9300 .
C4 C5 1.401(12) .
C4 C12 1.422(9) .
C5 C6 1.366(13) .
C5 H5 0.9300 .
C6 C7 1.402(11) .
C6 H6 0.9300 .
C7 C11 1.402(9) .
C7 C8 1.432(12) .
C8 C9 1.391(13) .
C8 H8 0.9300 .
C9 C10 1.354(11) .
C9 H9 0.9300 .
C10 N2 1.299(9) .
C10 H10 0.9300 .
C11 N2 1.341(9) .
C11 C12 1.461(9) .
C12 N1 1.341(9) .
C13 O2 1.352(9) .
C13 C14 1.364(13) .
C13 C18 1.374(13) .
C14 C15 1.382(14) .
C14 C40 1.547(13) .
C15 C16 1.399(17) .
C15 H15 0.9300 .
C16 C17 1.302(16) .
C16 H16 0.9300 .
C17 C18 1.405(14) .
C17 H17 0.9300 .
C18 C19 1.566(15) .
C19 C20 1.562(17) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C25 1.325(16) .
C20 C21 1.390(15) .
C21 C22 1.38(2) .
C21 H21 0.9300 .
C22 C23 1.38(2) .
C22 H22 0.9300 .
C23 C24 1.346(17) .
C23 H23 0.9300 .
C24 C25 1.496(17) .
C24 C26 1.491(19) .
C25 O3 1.346(14) .
C26 C28 1.448(19) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 O4 1.343(12) .
C27 C32 1.367(14) .
C27 C28 1.402(17) .
C28 C29 1.473(17) .
C29 C30 1.24(2) .
C29 H29 0.9300 .
C30 C31 1.38(2) .
C30 H30 0.9300 .
C31 C32 1.365(14) .
C31 H31 0.9300 .
C32 C33 1.483(14) .
C33 C35 1.578(12) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.376(13) .
C34 O1 1.410(12) .
C34 C39 1.427(13) .
C35 C36 1.387(14) .
C36 C37 1.319(14) .
C36 H36 0.9300 .
C37 C38 1.353(16) .
C37 H37 0.9300 .
C38 C39 1.412(15) .
C38 H38 0.9300 .
C39 C40 1.482(14) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
O1 H1A 0.82(2) .
O2 H2A 0.83(2) .
O3 H3A 0.81(2) .
O4 H4 0.82(2) .
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
O3 H3A O4 0.81(2) 1.988(19) 2.750(11) 156(2)
O2 H2A O3 0.83(2) 1.85(10) 2.597(10) 150(20)
O4 H4 O1 0.82(2) 1.90(4) 2.712(13) 170(17)
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
N1 C1 C2 C3 -0.6(11) .
C1 C2 C3 C4 -0.8(12) .
C2 C3 C4 C5 177.1(9) .
C2 C3 C4 C12 0.2(12) .
C3 C4 C5 C6 176.8(10) .
C12 C4 C5 C6 -6.4(14) .
C4 C5 C6 C7 4.5(15) .
C5 C6 C7 C11 -2.4(12) .
C5 C6 C7 C8 -177.8(9) .
C6 C7 C8 C9 178.7(8) .
C11 C7 C8 C9 2.9(13) .
C7 C8 C9 C10 1.8(14) .
C8 C9 C10 N2 -2.1(13) .
C6 C7 C11 N2 175.9(7) .
C8 C7 C11 N2 -8.4(10) .
C6 C7 C11 C12 2.4(10) .
C8 C7 C11 C12 178.1(7) .
C3 C4 C12 N1 1.9(10) .
C5 C4 C12 N1 -175.3(8) .
C3 C4 C12 C11 -176.8(6) .
C5 C4 C12 C11 6.0(10) .
N2 C11 C12 N1 2.9(8) .
C7 C11 C12 N1 176.9(6) .
N2 C11 C12 C4 -178.2(6) .
C7 C11 C12 C4 -4.2(8) .
O2 C13 C14 C15 179.8(9) .
C18 C13 C14 C15 -2.3(13) .
O2 C13 C14 C40 -0.2(11) .
C18 C13 C14 C40 177.8(8) .
C13 C14 C15 C16 1.9(17) .
C40 C14 C15 C16 -178.2(11) .
C14 C15 C16 C17 -0.5(19) .
C15 C16 C17 C18 0(2) .
O2 C13 C18 C17 179.3(9) .
C14 C13 C18 C17 1.5(13) .
O2 C13 C18 C19 -2.7(13) .
C14 C13 C18 C19 179.4(8) .
C16 C17 C18 C13 -0.1(17) .
C16 C17 C18 C19 -178.0(11) .
C13 C18 C19 C20 91.2(10) .
C17 C18 C19 C20 -91.0(11) .
C18 C19 C20 C25 -80.3(11) .
C18 C19 C20 C21 97.0(11) .
C25 C20 C21 C22 2.5(17) .
C19 C20 C21 C22 -174.8(10) .
C20 C21 C22 C23 -1.4(18) .
C21 C22 C23 C24 -3(2) .
C22 C23 C24 C25 5.4(18) .
C22 C23 C24 C26 176.2(12) .
C21 C20 C25 O3 176.3(9) .
C19 C20 C25 O3 -6.4(14) .
C21 C20 C25 C24 0.4(14) .
C19 C20 C25 C24 177.7(9) .
C23 C24 C25 C20 -4.0(14) .
C26 C24 C25 C20 -174.9(10) .
C23 C24 C25 O3 179.6(9) .
C26 C24 C25 O3 8.7(14) .
C23 C24 C26 C28 -91.4(14) .
C25 C24 C26 C28 78.8(14) .
O4 C27 C28 C26 -7.4(16) .
C32 C27 C28 C26 175.5(10) .
O4 C27 C28 C29 179.2(10) .
C32 C27 C28 C29 2.2(15) .
C24 C26 C28 C27 -93.8(15) .
C24 C26 C28 C29 79.8(13) .
C27 C28 C29 C30 -6.2(18) .
C26 C28 C29 C30 179.8(13) .
C28 C29 C30 C31 8(3) .
C29 C30 C31 C32 -4(3) .
C30 C31 C32 C27 -1.0(15) .
C30 C31 C32 C33 178.3(10) .
O4 C27 C32 C31 -175.4(8) .
C28 C27 C32 C31 1.4(13) .
O4 C27 C32 C33 5.2(12) .
C28 C27 C32 C33 -178.0(8) .
C31 C32 C33 C35 -79.9(11) .
C27 C32 C33 C35 99.4(9) .
O1 C34 C35 C36 -178.3(8) .
C39 C34 C35 C36 -9.6(12) .
O1 C34 C35 C33 3.0(11) .
C39 C34 C35 C33 171.7(8) .
C32 C33 C35 C34 -91.5(9) .
C32 C33 C35 C36 89.9(10) .
C34 C35 C36 C37 6.4(13) .
C33 C35 C36 C37 -174.9(8) .
C35 C36 C37 C38 -0.8(15) .
C36 C37 C38 C39 -1.9(16) .
C37 C38 C39 C34 -1.1(14) .
C37 C38 C39 C40 -178.0(9) .
C35 C34 C39 C38 6.9(12) .
O1 C34 C39 C38 175.8(8) .
C35 C34 C39 C40 -176.1(7) .
O1 C34 C39 C40 -7.2(12) .
C38 C39 C40 C14 -94.3(10) .
C34 C39 C40 C14 89.0(10) .
C13 C14 C40 C39 -92.1(10) .
C15 C14 C40 C39 88.0(10) .
C4 C12 N1 C1 -3.1(9) .
C11 C12 N1 C1 175.7(5) .
C4 C12 N1 Co1 176.3(5) .
C11 C12 N1 Co1 -5.0(7) .
C2 C1 N1 C12 2.4(9) .
C2 C1 N1 Co1 -176.9(5) .
N1 Co1 N1 C12 96.4(6) 3_465
N1 Co1 N1 C12 -167.1(5) 2_675
N2 Co1 N1 C12 46.5(15) 3_465
N2 Co1 N1 C12 4.0(5) .
N2 Co1 N1 C12 -89.9(4) 2_675
N1 Co1 N1 C1 -84.3(4) 3_465
N1 Co1 N1 C1 12.2(6) 2_675
N2 Co1 N1 C1 -134.2(11) 3_465
N2 Co1 N1 C1 -176.8(6) .
N2 Co1 N1 C1 89.3(6) 2_675
C9 C10 N2 C11 -2.9(11) .
C9 C10 N2 Co1 178.9(6) .
C7 C11 N2 C10 8.4(10) .
C12 C11 N2 C10 -178.0(6) .
C7 C11 N2 Co1 -173.1(5) .
C12 C11 N2 Co1 0.5(7) .
N1 Co1 N2 C10 175.9(7) .
N1 Co1 N2 C10 80.8(7) 3_465
N1 Co1 N2 C10 -132.7(12) 2_675
N2 Co1 N2 C10 3.7(6) 3_465
N2 Co1 N2 C10 -91.4(5) 2_675
N1 Co1 N2 C11 -2.3(5) .
N1 Co1 N2 C11 -97.5(5) 3_465
N1 Co1 N2 C11 49.0(14) 2_675
N2 Co1 N2 C11 -174.6(5) 3_465
N2 Co1 N2 C11 90.4(6) 2_675
