#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179221 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/45/4314562.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_4314562
loop_
_publ_author_name
'Lu-Fang Ma'
'Li-Ya Wang'
'Miao Du'
'Stuart R. Batten'
_publ_section_title
;
 Unprecedented 4- and 6-Connected 2D Coordination Networks Based on
 44-Subnet Tectons, Showing Unusual Supramolecular Motifs of Rotaxane and
 Helix
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              365
_journal_page_last               367
_journal_paper_doi               10.1021/ic9019298
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C44 H42 Co2 N4 O9'
_chemical_formula_weight         888.68
_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                106.490(2)
_cell_angle_beta                 102.053(2)
_cell_angle_gamma                97.252(2)
_cell_formula_units_Z            2
_cell_length_a                   11.392(3)
_cell_length_b                   12.864(3)
_cell_length_c                   15.790(4)
_cell_measurement_reflns_used    7989
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.25
_cell_volume                     2127.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16211
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7862
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0409
_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)+(0.0787P)²+1.1798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                6660
_reflns_number_total             7862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9019298_si_003_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2127.1(9)
_cod_database_code               4314562
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 0.6741(8) 0.7842(6) 0.1276(6) 0.174(2) Uani 0.586(5) 1 d PGU A 1
H1 H 0.6500 0.8419 0.1083 0.209 Uiso 0.586(5) 1 calc PR A 1
C2 C 0.6173(7) 0.7461(6) 0.1821(5) 0.161(2) Uani 0.586(5) 1 d PGU A 1
H2 H 0.5535 0.7770 0.2004 0.194 Uiso 0.586(5) 1 calc PR A 1
C3 C 0.6535(5) 0.6620(5) 0.2107(4) 0.1443(16) Uani 0.586(5) 1 d PGU A 1
C4 C 0.7468(5) 0.6184(4) 0.1844(4) 0.1471(17) Uani 0.586(5) 1 d PGU A 1
H4 H 0.7724 0.5616 0.2045 0.177 Uiso 0.586(5) 1 calc PR A 1
C5 C 0.8026(5) 0.6567(5) 0.1294(4) 0.1623(19) Uani 0.586(5) 1 d PGU A 1
H5 H 0.8667 0.6263 0.1112 0.195 Uiso 0.586(5) 1 calc PR A 1
N1 N 0.7663(7) 0.7388(6) 0.1006(5) 0.173(2) Uani 0.586(5) 1 d PGU A 1
C1' C 0.6174(7) 0.6472(9) 0.0413(4) 0.174(2) Uani 0.414(5) 1 d PGU A 2
H1' H 0.5653 0.6452 -0.0132 0.209 Uiso 0.414(5) 1 calc PR A 2
C2' C 0.5710(5) 0.6592(7) 0.1237(5) 0.161(2) Uani 0.414(5) 1 d PGU A 2
H2' H 0.4898 0.6650 0.1209 0.194 Uiso 0.414(5) 1 calc PR A 2
C3' C 0.6535(5) 0.6620(5) 0.2107(4) 0.1443(16) Uani 0.414(5) 1 d PGU A 2
C4' C 0.7825(5) 0.6520(5) 0.2143(4) 0.1471(17) Uani 0.414(5) 1 d PGU A 2
H4' H 0.8344 0.6526 0.2685 0.177 Uiso 0.414(5) 1 calc PR A 2
C5' C 0.8290(6) 0.6410(5) 0.1325(5) 0.1623(19) Uani 0.414(5) 1 d PGU A 2
H5' H 0.9103 0.6356 0.1352 0.195 Uiso 0.414(5) 1 calc PR A 2
N1' N 0.7458(8) 0.6384(7) 0.0457(4) 0.173(2) Uani 0.414(5) 1 d PGU A 2
Co1 Co 0.50993(3) 0.06495(3) 0.44044(2) 0.03129(11) Uani 1 1 d . . .
Co2 Co 1.01355(3) -0.34120(3) 0.71560(2) 0.03575(12) Uani 1 1 d . . .
O1 O 0.97034(18) -0.27046(16) 0.61598(13) 0.0439(4) Uani 1 1 d . . .
O2 O 1.07093(18) -0.34591(16) 0.51397(14) 0.0447(5) Uani 1 1 d . . .
O3 O 0.66839(18) 0.01629(17) 0.42560(14) 0.0483(5) Uani 1 1 d . . .
O4 O 0.65111(17) -0.07982(17) 0.52230(15) 0.0480(5) Uani 1 1 d . . .
O5 O 0.5959(2) 0.15091(17) 0.57732(13) 0.0539(5) Uani 1 1 d . . .
O6 O 0.5869(2) 0.05691(17) 0.67546(14) 0.0535(5) Uani 1 1 d . . .
O7 O 0.85126(18) 0.53549(17) 0.68797(14) 0.0491(5) Uani 1 1 d . . .
O8 O 1.00840(17) 0.55876(16) 0.80358(14) 0.0463(5) Uani 1 1 d . . .
O9 O 1.08348(18) -0.46434(16) 0.62900(14) 0.0464(5) Uani 1 1 d . . .
H1W H 1.0896 -0.4474 0.5836 0.070 Uiso 1 1 d R . .
H2W H 1.0377 -0.5261 0.6140 0.070 Uiso 1 1 d R . .
N2 N 0.51770(19) 0.21072(18) 0.40876(14) 0.0348(5) Uani 1 1 d . . .
N3 N 1.1957(2) -0.24588(19) 0.76724(15) 0.0408(5) Uani 1 1 d . . .
N4 N 1.9445(2) -0.2173(2) 0.80720(16) 0.0436(5) Uani 1 1 d . . .
C6 C 0.6010(6) 0.6514(4) 0.2881(4) 0.1163(19) Uani 1 1 d . . .
H6A H 0.6557 0.7013 0.3448 0.140 Uiso 1 1 calc R A 1
H6B H 0.5234 0.6758 0.2811 0.140 Uiso 1 1 calc R A 1
C7 C 0.5810(5) 0.5410(4) 0.2962(4) 0.0968(15) Uani 1 1 d . A .
H7A H 0.6581 0.5158 0.3024 0.116 Uiso 1 1 calc R . .
H7B H 0.5247 0.4911 0.2403 0.116 Uiso 1 1 calc R . .
C8 C 0.5295(5) 0.5341(3) 0.3771(3) 0.0863(14) Uani 1 1 d . . .
H8A H 0.5807 0.5892 0.4327 0.104 Uiso 1 1 calc R A .
H8B H 0.4479 0.5506 0.3677 0.104 Uiso 1 1 calc R . .
C9 C 0.5237(3) 0.4208(3) 0.3886(2) 0.0575(8) Uani 1 1 d . A .
C10 C 0.4157(3) 0.3447(3) 0.3619(2) 0.0565(8) Uani 1 1 d . . .
H10 H 0.3428 0.3625 0.3364 0.068 Uiso 1 1 calc R A .
C11 C 0.4156(3) 0.2423(3) 0.3730(2) 0.0449(6) Uani 1 1 d . A .
H11 H 0.3413 0.1926 0.3550 0.054 Uiso 1 1 calc R . .
C12 C 0.6230(3) 0.2849(2) 0.4344(2) 0.0452(7) Uani 1 1 d . A .
H12 H 0.6951 0.2654 0.4593 0.054 Uiso 1 1 calc R . .
C13 C 0.6285(3) 0.3888(3) 0.4252(3) 0.0587(8) Uani 1 1 d . . .
H13 H 0.7034 0.4376 0.4438 0.070 Uiso 1 1 calc R A .
C14 C 1.2308(3) -0.1526(3) 0.7501(2) 0.0565(8) Uani 1 1 d . . .
H14 H 1.1713 -0.1251 0.7177 0.068 Uiso 1 1 calc R . .
C15 C 1.3494(3) -0.0948(3) 0.7772(2) 0.0595(8) Uani 1 1 d . . .
H15 H 1.3682 -0.0305 0.7628 0.071 Uiso 1 1 calc R . .
C16 C 1.4400(3) -0.1316(3) 0.8256(2) 0.0534(8) Uani 1 1 d . . .
C17 C 1.4047(3) -0.2276(3) 0.8447(2) 0.0635(9) Uani 1 1 d . . .
H17 H 1.4627 -0.2555 0.8780 0.076 Uiso 1 1 calc R . .
C18 C 1.2832(3) -0.2824(3) 0.8145(2) 0.0523(7) Uani 1 1 d . . .
H18 H 1.2620 -0.3471 0.8278 0.063 Uiso 1 1 calc R . .
C19 C 1.5733(3) -0.0726(4) 0.8519(3) 0.0718(10) Uani 1 1 d . . .
H19A H 1.6180 -0.1205 0.8174 0.086 Uiso 1 1 calc R . .
H19B H 1.5767 -0.0066 0.8336 0.086 Uiso 1 1 calc R . .
C20 C 1.6370(3) -0.0399(3) 0.9508(2) 0.0691(11) Uani 1 1 d . . .
H20A H 1.6301 -0.1048 0.9705 0.083 Uiso 1 1 calc R . .
H20B H 1.5964 0.0124 0.9855 0.083 Uiso 1 1 calc R . .
C21 C 1.7732(3) 0.0126(3) 0.9722(2) 0.0567(8) Uani 1 1 d . . .
H21A H 1.7805 0.0813 0.9579 0.068 Uiso 1 1 calc R . .
H21B H 1.8105 0.0296 1.0369 0.068 Uiso 1 1 calc R . .
C22 C 1.8402(2) -0.0635(2) 0.9181(2) 0.0461(7) Uani 1 1 d . . .
C23 C 1.8666(3) -0.0507(3) 0.8401(2) 0.0553(8) Uani 1 1 d . . .
H23 H 1.8504 0.0107 0.8231 0.066 Uiso 1 1 calc R . .
C24 C 1.9170(3) -0.1285(2) 0.7870(2) 0.0508(7) Uani 1 1 d . . .
H24 H 1.9326 -0.1181 0.7341 0.061 Uiso 1 1 calc R . .
C25 C 1.9224(4) -0.2280(3) 0.8845(2) 0.0638(9) Uani 1 1 d . . .
H25 H 1.9423 -0.2886 0.9012 0.077 Uiso 1 1 calc R . .
C26 C 1.8715(3) -0.1538(3) 0.9409(2) 0.0639(9) Uani 1 1 d . . .
H26 H 1.8585 -0.1649 0.9942 0.077 Uiso 1 1 calc R . .
C27 C 0.6220(2) 0.1425(2) 0.65604(19) 0.0404(6) Uani 1 1 d . . .
C28 C 0.7007(2) 0.2409(2) 0.73137(17) 0.0372(6) Uani 1 1 d . . .
C29 C 0.7164(3) 0.2458(2) 0.82172(19) 0.0469(7) Uani 1 1 d . . .
H29 H 0.6780 0.1867 0.8353 0.056 Uiso 1 1 calc R . .
C30 C 0.7884(3) 0.3371(3) 0.8928(2) 0.0567(8) Uani 1 1 d . . .
C31 C 0.8512(3) 0.4206(3) 0.8701(2) 0.0541(8) Uani 1 1 d . . .
H31 H 0.9043 0.4800 0.9163 0.065 Uiso 1 1 calc R . .
C32 C 0.8361(2) 0.4172(2) 0.77916(19) 0.0408(6) Uani 1 1 d . . .
C33 C 0.7580(2) 0.3286(2) 0.71012(17) 0.0371(6) Uani 1 1 d . . .
H33 H 0.7438 0.3277 0.6497 0.045 Uiso 1 1 calc R . .
C34 C 0.9021(3) 0.5092(2) 0.75536(19) 0.0418(6) Uani 1 1 d . . .
C35 C 0.7963(5) 0.3446(4) 0.9912(2) 0.0942(16) Uani 1 1 d . . .
H35A H 0.7470 0.2795 0.9931 0.141 Uiso 0.50 1 calc PR . .
H35B H 0.7671 0.4087 1.0204 0.141 Uiso 0.50 1 calc PR . .
H35C H 0.8799 0.3503 1.0225 0.141 Uiso 0.50 1 calc PR . .
H35D H 0.8490 0.4128 1.0309 0.141 Uiso 0.50 1 calc PR . .
H35E H 0.8289 0.2836 1.0036 0.141 Uiso 0.50 1 calc PR . .
H35F H 0.7161 0.3420 1.0015 0.141 Uiso 0.50 1 calc PR . .
C36 C 0.7029(2) -0.0492(2) 0.46780(18) 0.0387(6) Uani 1 1 d . . .
C37 C 0.8134(2) -0.0963(2) 0.45224(18) 0.0365(6) Uani 1 1 d . . .
C38 C 0.8574(2) -0.1627(2) 0.50248(17) 0.0356(5) Uani 1 1 d . . .
H38 H 0.8204 -0.1744 0.5471 0.043 Uiso 1 1 calc R . .
C39 C 0.9559(2) -0.2116(2) 0.48656(17) 0.0350(5) Uani 1 1 d . . .
C40 C 1.0107(3) -0.1938(2) 0.4195(2) 0.0437(6) Uani 1 1 d . . .
H40 H 1.0759 -0.2275 0.4081 0.052 Uiso 1 1 calc R . .
C41 C 0.9699(3) -0.1268(3) 0.3696(2) 0.0481(7) Uani 1 1 d . . .
C42 C 0.8711(3) -0.0785(2) 0.3865(2) 0.0443(6) Uani 1 1 d . . .
H42 H 0.8428 -0.0334 0.3532 0.053 Uiso 1 1 calc R . .
C43 C 1.0030(2) -0.2822(2) 0.54210(18) 0.0349(5) Uani 1 1 d . . .
C44 C 1.0328(4) -0.1057(4) 0.2988(3) 0.0735(11) Uani 1 1 d . . .
H44A H 0.9795 -0.0790 0.2578 0.110 Uiso 1 1 calc R . .
H44B H 1.0519 -0.1734 0.2650 0.110 Uiso 1 1 calc R . .
H44C H 1.1070 -0.0515 0.3289 0.110 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
C2 C1 N1 120.1 . . ?
C2 C1 H1 119.9 . . ?
N1 C1 H1 119.9 . . ?
C1 C2 C3 119.7 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.8 . . ?
C4 C3 C6 127.6(4) . . ?
C2 C3 C6 110.7(4) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 120.2 . . ?
C4 C5 H5 119.9 . . ?
N1 C5 H5 119.9 . . ?
C5 N1 C1 120.2 . . ?
N1' C1' C2' 120.0 . . ?
N1' C1' H1' 120.0 . . ?
C2' C1' H1' 120.0 . . ?
C1' C2' C3' 120.2 . . ?
C1' C2' H2' 119.9 . . ?
C3' C2' H2' 119.9 . . ?
C2' C3' C4' 119.5 . . ?
C2' C3' C6 119.8(5) . . ?
C4' C3' C6 119.5(5) . . ?
C5' C4' C3' 120.3 . . ?
C5' C4' H4' 119.8 . . ?
C3' C4' H4' 119.8 . . ?
C4' C5' N1' 119.9 . . ?
C4' C5' H5' 120.1 . . ?
N1' C5' H5' 120.1 . . ?
C1' N1' C5' 120.2 . . ?
O3 Co1 O6 91.46(9) . 2_656 ?
O3 Co1 O4 162.09(8) . 2_656 ?
O6 Co1 O4 88.54(9) 2_656 2_656 ?
O3 Co1 N2 105.08(8) . . ?
O6 Co1 N2 106.22(9) 2_656 . ?
O4 Co1 N2 92.08(8) 2_656 . ?
O3 Co1 O5 88.83(9) . . ?
O6 Co1 O5 161.76(9) 2_656 . ?
O4 Co1 O5 85.67(9) 2_656 . ?
N2 Co1 O5 91.28(9) . . ?
O3 Co1 Co1 89.38(6) . 2_656 ?
O6 Co1 Co1 95.27(7) 2_656 2_656 ?
O4 Co1 Co1 72.80(6) 2_656 2_656 ?
N2 Co1 Co1 153.49(6) . 2_656 ?
O5 Co1 Co1 66.49(7) . 2_656 ?
O1 Co2 O9 91.39(8) . . ?
O1 Co2 N3 93.27(9) . . ?
O9 Co2 N3 87.65(8) . . ?
O1 Co2 O8 164.15(8) . 1_545 ?
O9 Co2 O8 88.91(8) . 1_545 ?
N3 Co2 O8 102.57(8) . 1_545 ?
O1 Co2 O7 102.90(8) . 1_545 ?
O9 Co2 O7 88.02(8) . 1_545 ?
N3 Co2 O7 163.35(8) . 1_545 ?
O8 Co2 O7 61.27(7) 1_545 1_545 ?
O1 Co2 N4 90.26(8) . 1_455 ?
O9 Co2 N4 178.33(8) . 1_455 ?
N3 Co2 N4 91.96(9) . 1_455 ?
O8 Co2 N4 89.59(9) 1_545 1_455 ?
O7 Co2 N4 91.90(9) 1_545 1_455 ?
O1 Co2 C34 133.44(9) . 1_545 ?
O9 Co2 C34 87.97(9) . 1_545 ?
N3 Co2 C34 133.17(9) . 1_545 ?
O8 Co2 C34 30.74(8) 1_545 1_545 ?
O7 Co2 C34 30.53(8) 1_545 1_545 ?
N4 Co2 C34 91.11(9) 1_455 1_545 ?
C43 O1 Co2 130.97(17) . . ?
C36 O3 Co1 116.35(18) . . ?
C36 O4 Co1 135.81(18) . 2_656 ?
C27 O5 Co1 144.1(2) . . ?
C27 O6 Co1 109.50(18) . 2_656 ?
C34 O7 Co2 88.74(16) . 1_565 ?
C34 O8 Co2 88.92(16) . 1_565 ?
Co2 O9 H1W 109.5 . . ?
Co2 O9 H2W 110.3 . . ?
H1W O9 H2W 110.6 . . ?
C12 N2 C11 116.7(2) . . ?
C12 N2 Co1 121.10(18) . . ?
C11 N2 Co1 121.59(18) . . ?
C18 N3 C14 116.4(3) . . ?
C18 N3 Co2 120.0(2) . . ?
C14 N3 Co2 123.4(2) . . ?
C24 N4 C25 116.2(3) . . ?
C24 N4 Co2 121.29(19) . 1_655 ?
C25 N4 Co2 122.5(2) . 1_655 ?
C7 C6 C3 115.7(5) . . ?
C7 C6 C3' 115.7(5) . . ?
C7 C6 H6A 108.4 . . ?
C3 C6 H6A 108.4 . . ?
C3' C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C3 C6 H6B 108.4 . . ?
C3' C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
C6 C7 C8 114.1(4) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 111.9(3) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C13 117.0(3) . . ?
C10 C9 C8 122.3(4) . . ?
C13 C9 C8 120.7(4) . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
N2 C11 C10 123.2(3) . . ?
N2 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
N2 C12 C13 122.6(3) . . ?
N2 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C9 C13 C12 120.5(3) . . ?
C9 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N3 C14 C15 124.1(3) . . ?
N3 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 116.5(3) . . ?
C15 C16 C19 121.1(3) . . ?
C17 C16 C19 122.3(3) . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
N3 C18 C17 122.5(3) . . ?
N3 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C20 C19 C16 115.5(3) . . ?
C20 C19 H19A 108.4 . . ?
C16 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C16 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 113.0(3) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 111.4(3) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C26 116.5(3) . . ?
C23 C22 C21 121.8(3) . . ?
C26 C22 C21 121.6(3) . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
N4 C24 C23 123.6(3) . . ?
N4 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
N4 C25 C26 123.5(3) . . ?
N4 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C22 C26 C25 119.9(3) . . ?
C22 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O5 C27 O6 124.5(3) . . ?
O5 C27 C28 117.2(3) . . ?
O6 C27 C28 118.3(2) . . ?
C29 C28 C33 119.8(2) . . ?
C29 C28 C27 120.8(2) . . ?
C33 C28 C27 119.5(2) . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 117.8(3) . . ?
C31 C30 C35 121.6(3) . . ?
C29 C30 C35 120.6(3) . . ?
C30 C31 C32 121.3(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 C34 119.5(2) . . ?
C31 C32 C34 121.0(2) . . ?
C32 C33 C28 119.8(2) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
O7 C34 O8 121.1(3) . . ?
O7 C34 C32 119.7(2) . . ?
O8 C34 C32 119.2(2) . . ?
O7 C34 Co2 60.73(14) . 1_565 ?
O8 C34 Co2 60.34(14) . 1_565 ?
C32 C34 Co2 179.0(2) . 1_565 ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C35 H35D 109.5 . . ?
H35A C35 H35D 141.1 . . ?
H35B C35 H35D 56.3 . . ?
H35C C35 H35D 56.3 . . ?
C30 C35 H35E 109.5 . . ?
H35A C35 H35E 56.3 . . ?
H35B C35 H35E 141.1 . . ?
H35C C35 H35E 56.3 . . ?
H35D C35 H35E 109.5 . . ?
C30 C35 H35F 109.5 . . ?
H35A C35 H35F 56.3 . . ?
H35B C35 H35F 56.3 . . ?
H35C C35 H35F 141.1 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
O4 C36 O3 125.3(2) . . ?
O4 C36 C37 116.2(2) . . ?
O3 C36 C37 118.6(2) . . ?
C38 C37 C42 118.9(2) . . ?
C38 C37 C36 119.3(2) . . ?
C42 C37 C36 121.8(2) . . ?
C39 C38 C37 120.6(2) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 119.4(2) . . ?
C38 C39 C43 119.9(2) . . ?
C40 C39 C43 120.7(2) . . ?
C41 C40 C39 121.1(2) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 118.6(3) . . ?
C40 C41 C44 120.4(3) . . ?
C42 C41 C44 120.9(3) . . ?
C41 C42 C37 121.4(3) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
O2 C43 O1 125.2(2) . . ?
O2 C43 C39 119.0(2) . . ?
O1 C43 C39 115.8(2) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 C2 1.338(3) . ?
C1 N1 1.352(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.362(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.349(3) . ?
C3 C6 1.500(7) . ?
C4 C5 1.341(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.341(3) . ?
C5 H5 0.9300 . ?
C1' N1' 1.471(3) . ?
C1' C2' 1.479(3) . ?
C1' H1' 0.9300 . ?
C2' C3' 1.481(3) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.483(3) . ?
C3' C6 1.500(7) . ?
C4' C5' 1.474(3) . ?
C4' H4' 0.9300 . ?
C5' N1' 1.483(3) . ?
C5' H5' 0.9300 . ?
Co1 O3 2.0210(19) . ?
Co1 O6 2.029(2) 2_656 ?
Co1 O4 2.0552(19) 2_656 ?
Co1 N2 2.070(2) . ?
Co1 O5 2.0831(19) . ?
Co1 Co1 2.8719(8) 2_656 ?
Co2 O1 2.0366(19) . ?
Co2 O9 2.135(2) . ?
Co2 N3 2.135(2) . ?
Co2 O8 2.149(2) 1_545 ?
Co2 O7 2.158(2) 1_545 ?
Co2 N4 2.176(2) 1_455 ?
Co2 C34 2.473(3) 1_545 ?
O1 C43 1.272(3) . ?
O2 C43 1.251(3) . ?
O3 C36 1.265(3) . ?
O4 C36 1.261(3) . ?
O4 Co1 2.0551(19) 2_656 ?
O5 C27 1.255(3) . ?
O6 C27 1.265(3) . ?
O6 Co1 2.029(2) 2_656 ?
O7 C34 1.257(3) . ?
O7 Co2 2.158(2) 1_565 ?
O8 C34 1.264(3) . ?
O8 Co2 2.149(2) 1_565 ?
O9 H1W 0.8200 . ?
O9 H2W 0.8348 . ?
N2 C12 1.342(3) . ?
N2 C11 1.347(3) . ?
N3 C18 1.334(4) . ?
N3 C14 1.334(4) . ?
N4 C24 1.326(4) . ?
N4 C25 1.336(4) . ?
N4 Co2 2.176(2) 1_655 ?
C6 C7 1.456(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.533(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.513(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.376(5) . ?
C9 C13 1.378(5) . ?
C10 C11 1.377(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.374(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(5) . ?
C16 C19 1.523(4) . ?
C17 C18 1.389(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.490(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.538(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.501(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.375(4) . ?
C22 C26 1.377(5) . ?
C23 C24 1.381(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.494(4) . ?
C28 C29 1.382(4) . ?
C28 C33 1.390(4) . ?
C29 C30 1.391(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(4) . ?
C30 C35 1.512(4) . ?
C31 C32 1.397(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.384(4) . ?
C32 C34 1.500(4) . ?
C33 H33 0.9300 . ?
C34 Co2 2.473(3) 1_565 ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 H35D 0.9600 . ?
C35 H35E 0.9600 . ?
C35 H35F 0.9600 . ?
C36 C37 1.499(4) . ?
C37 C38 1.392(4) . ?
C37 C42 1.394(4) . ?
C38 C39 1.387(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.394(4) . ?
C39 C43 1.504(4) . ?
C40 C41 1.384(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.390(4) . ?
C41 C44 1.514(4) . ?
C42 H42 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
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
O9 H1W O2 0.82 1.94 2.676(3) 149.7 .
O9 H2W O2 0.83 2.21 2.877(3) 137.1 2_746
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
N1 C1 C2 C3 0.4 . . . . ?
C1 C2 C3 C4 0.5 . . . . ?
C1 C2 C3 C6 165.9(6) . . . . ?
C2 C3 C4 C5 -0.9 . . . . ?
C6 C3 C4 C5 -163.5(7) . . . . ?
C3 C4 C5 N1 0.3 . . . . ?
C4 C5 N1 C1 0.7 . . . . ?
C2 C1 N1 C5 -1.0 . . . . ?
N1' C1' C2' C3' -0.2 . . . . ?
C1' C2' C3' C4' -0.4 . . . . ?
C1' C2' C3' C6 -167.9(5) . . . . ?
C2' C3' C4' C5' 0.9 . . . . ?
C6 C3' C4' C5' 168.4(6) . . . . ?
C3' C4' C5' N1' -0.8 . . . . ?
C2' C1' N1' C5' 0.3 . . . . ?
C4' C5' N1' C1' 0.2 . . . . ?
O9 Co2 O1 C43 -14.9(2) . . . . ?
N3 Co2 O1 C43 72.9(2) . . . . ?
O8 Co2 O1 C43 -105.8(3) 1_545 . . . ?
O7 Co2 O1 C43 -103.1(2) 1_545 . . . ?
N4 Co2 O1 C43 164.8(2) 1_455 . . . ?
C34 Co2 O1 C43 -103.4(2) 1_545 . . . ?
O6 Co1 O3 C36 -94.5(2) 2_656 . . . ?
O4 Co1 O3 C36 -4.7(4) 2_656 . . . ?
N2 Co1 O3 C36 158.3(2) . . . . ?
O5 Co1 O3 C36 67.3(2) . . . . ?
Co1 Co1 O3 C36 0.8(2) 2_656 . . . ?
O3 Co1 O5 C27 -87.0(3) . . . . ?
O6 Co1 O5 C27 4.1(5) 2_656 . . . ?
O4 Co1 O5 C27 76.0(3) 2_656 . . . ?
N2 Co1 O5 C27 168.0(3) . . . . ?
Co1 Co1 O5 C27 2.9(3) 2_656 . . . ?
O3 Co1 N2 C12 -38.4(2) . . . . ?
O6 Co1 N2 C12 -134.5(2) 2_656 . . . ?
O4 Co1 N2 C12 136.4(2) 2_656 . . . ?
O5 Co1 N2 C12 50.7(2) . . . . ?
Co1 Co1 N2 C12 82.6(2) 2_656 . . . ?
O3 Co1 N2 C11 150.8(2) . . . . ?
O6 Co1 N2 C11 54.7(2) 2_656 . . . ?
O4 Co1 N2 C11 -34.3(2) 2_656 . . . ?
O5 Co1 N2 C11 -120.1(2) . . . . ?
Co1 Co1 N2 C11 -88.2(2) 2_656 . . . ?
O1 Co2 N3 C18 -156.8(2) . . . . ?
O9 Co2 N3 C18 -65.5(2) . . . . ?
O8 Co2 N3 C18 22.8(2) 1_545 . . . ?
O7 Co2 N3 C18 9.5(4) 1_545 . . . ?
N4 Co2 N3 C18 112.8(2) 1_455 . . . ?
C34 Co2 N3 C18 19.5(3) 1_545 . . . ?
O1 Co2 N3 C14 18.7(3) . . . . ?
O9 Co2 N3 C14 110.0(3) . . . . ?
O8 Co2 N3 C14 -161.6(2) 1_545 . . . ?
O7 Co2 N3 C14 -174.9(3) 1_545 . . . ?
N4 Co2 N3 C14 -71.6(3) 1_455 . . . ?
C34 Co2 N3 C14 -165.0(2) 1_545 . . . ?
C4 C3 C6 C7 -44.4(9) . . . . ?
C2 C3 C6 C7 151.6(5) . . . . ?
C2' C3' C6 C7 97.0(6) . . . . ?
C4' C3' C6 C7 -70.4(7) . . . . ?
C3 C6 C7 C8 178.9(5) . . . . ?
C3' C6 C7 C8 178.9(5) . . . . ?
C6 C7 C8 C9 -173.7(5) . . . . ?
C7 C8 C9 C10 -103.5(5) . . . . ?
C7 C8 C9 C13 75.3(5) . . . . ?
C13 C9 C10 C11 0.6(5) . . . . ?
C8 C9 C10 C11 179.3(3) . . . . ?
C12 N2 C11 C10 0.3(4) . . . . ?
Co1 N2 C11 C10 171.4(2) . . . . ?
C9 C10 C11 N2 -0.6(5) . . . . ?
C11 N2 C12 C13 0.0(4) . . . . ?
Co1 N2 C12 C13 -171.2(2) . . . . ?
C10 C9 C13 C12 -0.3(5) . . . . ?
C8 C9 C13 C12 -179.1(3) . . . . ?
N2 C12 C13 C9 0.1(5) . . . . ?
C18 N3 C14 C15 0.6(5) . . . . ?
Co2 N3 C14 C15 -175.1(3) . . . . ?
N3 C14 C15 C16 -0.5(6) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C14 C15 C16 C19 176.5(3) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C19 C16 C17 C18 -176.0(3) . . . . ?
C14 N3 C18 C17 -0.1(5) . . . . ?
Co2 N3 C18 C17 175.8(3) . . . . ?
C16 C17 C18 N3 -0.6(5) . . . . ?
C15 C16 C19 C20 126.8(4) . . . . ?
C17 C16 C19 C20 -56.6(5) . . . . ?
C16 C19 C20 C21 176.3(3) . . . . ?
C19 C20 C21 C22 -57.0(5) . . . . ?
C20 C21 C22 C23 100.2(4) . . . . ?
C20 C21 C22 C26 -75.7(4) . . . . ?
C26 C22 C23 C24 2.7(5) . . . . ?
C21 C22 C23 C24 -173.4(3) . . . . ?
C25 N4 C24 C23 -1.0(5) . . . . ?
Co2 N4 C24 C23 176.2(3) 1_655 . . . ?
C22 C23 C24 N4 -1.0(5) . . . . ?
C24 N4 C25 C26 1.3(5) . . . . ?
Co2 N4 C25 C26 -175.9(3) 1_655 . . . ?
C23 C22 C26 C25 -2.4(5) . . . . ?
C21 C22 C26 C25 173.7(3) . . . . ?
N4 C25 C26 C22 0.4(6) . . . . ?
Co1 O5 C27 O6 -4.7(5) . . . . ?
Co1 O5 C27 C28 174.9(2) . . . . ?
Co1 O6 C27 O5 2.7(4) 2_656 . . . ?
Co1 O6 C27 C28 -176.94(18) 2_656 . . . ?
O5 C27 C28 C29 168.8(3) . . . . ?
O6 C27 C28 C29 -11.5(4) . . . . ?
O5 C27 C28 C33 -10.7(4) . . . . ?
O6 C27 C28 C33 168.9(3) . . . . ?
C33 C28 C29 C30 0.1(5) . . . . ?
C27 C28 C29 C30 -179.4(3) . . . . ?
C28 C29 C30 C31 -4.3(5) . . . . ?
C28 C29 C30 C35 175.2(4) . . . . ?
C29 C30 C31 C32 4.5(6) . . . . ?
C35 C30 C31 C32 -175.0(4) . . . . ?
C30 C31 C32 C33 -0.6(5) . . . . ?
C30 C31 C32 C34 178.6(3) . . . . ?
C31 C32 C33 C28 -3.7(4) . . . . ?
C34 C32 C33 C28 177.2(3) . . . . ?
C29 C28 C33 C32 3.9(4) . . . . ?
C27 C28 C33 C32 -176.6(2) . . . . ?
Co2 O7 C34 O8 0.8(3) 1_565 . . . ?
Co2 O7 C34 C32 -179.0(2) 1_565 . . . ?
Co2 O8 C34 O7 -0.8(3) 1_565 . . . ?
Co2 O8 C34 C32 179.0(2) 1_565 . . . ?
C33 C32 C34 O7 33.3(4) . . . . ?
C31 C32 C34 O7 -145.9(3) . . . . ?
C33 C32 C34 O8 -146.5(3) . . . . ?
C31 C32 C34 O8 34.3(4) . . . . ?
Co1 O4 C36 O3 9.2(5) 2_656 . . . ?
Co1 O4 C36 C37 -170.14(19) 2_656 . . . ?
Co1 O3 C36 O4 -5.0(4) . . . . ?
Co1 O3 C36 C37 174.33(18) . . . . ?
O4 C36 C37 C38 -4.8(4) . . . . ?
O3 C36 C37 C38 175.9(2) . . . . ?
O4 C36 C37 C42 173.0(3) . . . . ?
O3 C36 C37 C42 -6.4(4) . . . . ?
C42 C37 C38 C39 -0.9(4) . . . . ?
C36 C37 C38 C39 177.0(2) . . . . ?
C37 C38 C39 C40 -0.1(4) . . . . ?
C37 C38 C39 C43 179.4(2) . . . . ?
C38 C39 C40 C41 1.1(4) . . . . ?
C43 C39 C40 C41 -178.4(3) . . . . ?
C39 C40 C41 C42 -1.1(5) . . . . ?
C39 C40 C41 C44 178.3(3) . . . . ?
C40 C41 C42 C37 0.1(5) . . . . ?
C44 C41 C42 C37 -179.2(3) . . . . ?
C38 C37 C42 C41 0.9(4) . . . . ?
C36 C37 C42 C41 -176.9(3) . . . . ?
Co2 O1 C43 O2 1.7(4) . . . . ?
Co2 O1 C43 C39 -177.53(17) . . . . ?
C38 C39 C43 O2 163.3(2) . . . . ?
C40 C39 C43 O2 -17.2(4) . . . . ?
C38 C39 C43 O1 -17.4(4) . . . . ?
C40 C39 C43 O1 162.1(3) . . . . ?
