#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:51:04 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177816 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/79/7037909.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_7037909
loop_
_publ_author_name
'Hu, Ju-Meng'
'Blatov, Vladislav A.'
'Yu, Baoyi'
'Van Hecke, Kristof'
'Cui, Guang-Hua'
_publ_section_title
;
 An unprecedented "strongly" self-catenated MOF containing
 inclined catenated honeycomb-like units.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2426
_journal_page_last               2429
_journal_paper_doi               10.1039/c5dt04679c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C26 H28 Co N4 O6'
_chemical_formula_weight         551.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-05 deposited with the CCDC.
2016-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.316(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7012(7)
_cell_length_b                   16.3885(5)
_cell_length_c                   18.0629(8)
_cell_measurement_reflns_used    1862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.28
_cell_measurement_theta_min      0.96
_cell_volume                     5170.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL  (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10316
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.9216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   "'(CrysAlis PRO; Agilent, 2012)'"
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         4571
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0850P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                3097
_reflns_number_total             4571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04679c2.cif
_cod_data_source_block           x
_cod_depositor_comments          'Adding full bibliography for 7037909.cif.'
_cod_original_cell_volume        5170.9(3)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               7037909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Co1 Co 0.19297(4) 0.26846(4) 0.14895(4) 0.0563(3) Uani 1 1 d . . .
O1 O 0.1579(3) 0.4233(3) 0.1452(3) 0.1022(15) Uani 1 1 d . A .
O2 O 0.1200(3) 0.3266(2) 0.0688(2) 0.0977(15) Uani 1 1 d . A .
O3 O 0.3013(2) 0.3034(3) 0.1789(2) 0.0782(11) Uani 1 1 d . . .
O4 O 0.2972(2) 0.1904(3) 0.2414(3) 0.0914(13) Uani 1 1 d . . .
N1 N 0.1938(2) 0.1683(2) 0.0812(2) 0.0600(11) Uani 1 1 d . . .
N2 N 0.2090(2) 0.0484(2) 0.0306(2) 0.0555(10) Uani 1 1 d . . .
N3 N 0.1342(2) 0.2579(3) 0.2353(3) 0.0640(11) Uani 1 1 d . . .
N4 N 0.0793(2) 0.2054(3) 0.3256(3) 0.0666(12) Uani 1 1 d . . .
C1 C 0.2119(3) 0.0908(3) 0.0945(3) 0.0633(13) Uani 1 1 d . . .
H1A H 0.2250 0.0685 0.1422 0.076 Uiso 1 1 calc R . .
C2 C 0.1802(3) 0.1746(3) 0.0043(3) 0.0644(14) Uani 1 1 d . . .
H2A H 0.1661 0.2225 -0.0219 0.077 Uiso 1 1 calc R . .
C3 C 0.1898(3) 0.1022(3) -0.0278(3) 0.0652(14) Uani 1 1 d . . .
H3A H 0.1847 0.0909 -0.0788 0.078 Uiso 1 1 calc R . .
C4 C 0.2231(3) -0.0377(3) 0.0231(3) 0.0545(12) Uani 1 1 d . . .
C5 C 0.2425(3) -0.0674(3) -0.0420(3) 0.0663(14) Uani 1 1 d . . .
H5A H 0.2487 -0.0314 -0.0805 0.080 Uiso 1 1 calc R . .
C6 C 0.2532(3) -0.1496(3) -0.0514(3) 0.0643(14) Uani 1 1 d . . .
H6A H 0.2660 -0.1684 -0.0964 0.077 Uiso 1 1 calc R . .
C7 C 0.2451(3) -0.2053(3) 0.0049(3) 0.0585(13) Uani 1 1 d . . .
C8 C 0.2265(5) -0.1734(4) 0.0706(4) 0.097(2) Uani 1 1 d . . .
H8A H 0.2219 -0.2087 0.1100 0.116 Uiso 1 1 calc R . .
C9 C 0.2145(4) -0.0910(3) 0.0794(3) 0.091(2) Uani 1 1 d . . .
H9A H 0.2007 -0.0717 0.1237 0.110 Uiso 1 1 calc R . .
C10 C 0.1170(3) 0.1905(3) 0.2687(3) 0.0667(14) Uani 1 1 d . . .
H10A H 0.1297 0.1384 0.2543 0.080 Uiso 1 1 calc R . .
C11 C 0.1053(5) 0.3195(4) 0.2746(5) 0.117(3) Uani 1 1 d . . .
H11A H 0.1083 0.3749 0.2647 0.140 Uiso 1 1 calc R . .
C12 C 0.0721(5) 0.2868(4) 0.3294(5) 0.117(3) Uani 1 1 d . . .
H12A H 0.0485 0.3154 0.3638 0.141 Uiso 1 1 calc R . .
C13 C 0.0536(3) 0.1465(3) 0.3746(3) 0.0638(14) Uani 1 1 d . . .
C14 C 0.0462(4) 0.0670(4) 0.3540(4) 0.098(2) Uani 1 1 d . . .
H14A H 0.0555 0.0509 0.3069 0.117 Uiso 1 1 calc R . .
C15 C 0.0246(4) 0.0096(4) 0.4031(4) 0.096(2) Uani 1 1 d . . .
H15A H 0.0202 -0.0448 0.3882 0.115 Uiso 1 1 calc R . .
C16 C 0.0096(3) 0.0307(3) 0.4733(3) 0.0654(14) Uani 1 1 d . . .
C17 C 0.0165(4) 0.1119(4) 0.4907(4) 0.105(2) Uani 1 1 d . . .
H17A H 0.0061 0.1289 0.5371 0.126 Uiso 1 1 calc R . .
C18 C 0.0382(4) 0.1697(4) 0.4427(4) 0.105(3) Uani 1 1 d . . .
H18A H 0.0423 0.2242 0.4570 0.125 Uiso 1 1 calc R . .
C19 C 0.1170(3) 0.3986(3) 0.0882(3) 0.0678(14) Uani 1 1 d D . .
C20 C 0.0587(8) 0.4507(11) 0.0440(7) 0.124(12) Uani 0.50 1 d PD A -1
H20A H 0.0863 0.4943 0.0227 0.149 Uiso 0.50 1 calc PR A -1
C21 C 0.0016(8) 0.4900(9) 0.0813(6) 0.095(5) Uani 0.50 1 d PD A -1
H21A H -0.0255 0.4474 0.1035 0.114 Uiso 0.50 1 calc PR A -1
H21B H 0.0286 0.5223 0.1222 0.114 Uiso 0.50 1 calc PR A -1
C22 C -0.0552(7) 0.5423(7) 0.0380(5) 0.081(4) Uani 0.50 1 d PD A -1
H22A H -0.1031 0.5328 0.0563 0.097 Uiso 0.50 1 calc PR A -1
H22B H -0.0404 0.5981 0.0509 0.097 Uiso 0.50 1 calc PR A -1
C23 C -0.0712(7) 0.5383(7) -0.0396(6) 0.056(5) Uani 0.50 1 d PD . -1
H23A H -0.0230 0.5658 -0.0443 0.067 Uiso 0.50 1 calc PR . -1
C24 C -0.0454(8) 0.4656(6) -0.0649(6) 0.088(4) Uani 0.50 1 d PD A -1
H24A H -0.0225 0.4785 -0.1088 0.106 Uiso 0.50 1 calc PR A -1
H24B H -0.0903 0.4328 -0.0823 0.106 Uiso 0.50 1 calc PR A -1
C25 C 0.0079(8) 0.4138(7) -0.0181(7) 0.093(4) Uani 0.50 1 d PDU A -1
H25A H 0.0394 0.3869 -0.0500 0.112 Uiso 0.50 1 calc PR A -1
H25B H -0.0213 0.3716 0.0022 0.112 Uiso 0.50 1 calc PR A -1
C26 C 0.3344(3) 0.2473(4) 0.2209(4) 0.0778(17) Uani 1 1 d D . .
C27 C 0.4153(5) 0.2362(14) 0.2385(8) 0.107(5) Uani 0.50 1 d PDU . .
H27A H 0.4139 0.1776 0.2371 0.129 Uiso 0.317(7) 1 d PR B 1
H27B H 0.4202 0.1940 0.2758 0.129 Uiso 0.183(7) 1 d PR B 2
C30 C 0.5766(5) 0.2647(13) 0.2600(8) 0.096(5) Uani 0.50 1 d PDU . .
H30A H 0.5744 0.3233 0.2579 0.115 Uiso 0.317(7) 1 d PR B 1
H30B H 0.5749 0.2947 0.2141 0.115 Uiso 0.183(7) 1 d PR B 2
C28 C 0.4565(5) 0.2432(9) 0.3123(6) 0.094(4) Uani 0.635(14) 1 d PDU . 1
H28C H 0.4419 0.1985 0.3413 0.113 Uiso 0.635(14) 1 d PR B 1
H28D H 0.4367 0.2921 0.3313 0.113 Uiso 0.635(14) 1 d PR B 1
C29 C 0.5402(4) 0.2455(9) 0.3254(5) 0.089(4) Uani 0.635(14) 1 d PDU . 1
H29C H 0.5560 0.2860 0.3631 0.107 Uiso 0.635(14) 1 d PR B 1
H29D H 0.5611 0.1940 0.3441 0.107 Uiso 0.635(14) 1 d PR B 1
C28B C 0.4524(14) 0.303(2) 0.282(2) 0.090(5) Uani 0.183(7) 1 d PDU . 2
H28A H 0.4279 0.3037 0.3257 0.108 Uiso 0.183(7) 1 d PR B 2
H28B H 0.4350 0.3501 0.2532 0.108 Uiso 0.183(7) 1 d PR B 2
C29B C 0.5337(13) 0.312(3) 0.305(2) 0.097(6) Uani 0.183(7) 1 d PDU . 2
H29A H 0.5465 0.3694 0.3043 0.117 Uiso 0.183(7) 1 d PR B 2
H29B H 0.5475 0.2924 0.3553 0.117 Uiso 0.183(7) 1 d PR B 2
C31B C 0.5411(14) 0.186(3) 0.219(3) 0.096(5) Uani 0.183(7) 1 d PDU . 2
H31A H 0.5416 0.1484 0.2597 0.115 Uiso 0.183(7) 1 d PR B 2
H31B H 0.5736 0.1644 0.1857 0.115 Uiso 0.183(7) 1 d PR B 2
C32B C 0.4591(13) 0.182(2) 0.200(2) 0.096(6) Uani 0.183(7) 1 d PDU . 2
H32A H 0.4586 0.2153 0.1558 0.115 Uiso 0.183(7) 1 d PR B 2
H32B H 0.4378 0.1299 0.1849 0.115 Uiso 0.183(7) 1 d PR B 2
O1W O 0.3264(7) 0.4715(5) 0.2393(4) 0.217(4) Uani 1 1 d D . .
H1C H 0.301(8) 0.435(7) 0.215(7) 0.326 Uiso 1 1 d D . .
H1D H 0.353(9) 0.456(9) 0.278(6) 0.326 Uiso 1 1 d D . .
O2W O 0.2034(11) 0.5328(5) 0.2422(6) 0.351(10) Uani 1 1 d D . .
H2C H 0.182(15) 0.504(11) 0.208(10) 0.526 Uiso 1 1 d D . .
H2D H 0.204(16) 0.582(3) 0.233(13) 0.526 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
O3 Co1 O2 122.41(18) . .
O3 Co1 N3 114.17(18) . .
O2 Co1 N3 104.18(19) . .
O3 Co1 N1 107.04(17) . .
O2 Co1 N1 90.89(16) . .
N3 Co1 N1 116.58(17) . .
C19 O2 Co1 107.5(4) . .
C26 O3 Co1 106.5(4) . .
C1 N1 C2 104.7(4) . .
C1 N1 Co1 133.3(4) . .
C2 N1 Co1 121.7(3) . .
C1 N2 C3 107.3(4) . .
C1 N2 C4 127.2(4) . .
C3 N2 C4 125.5(4) . .
C10 N3 C11 104.2(5) . .
C10 N3 Co1 127.8(4) . .
C11 N3 Co1 128.0(4) . .
C10 N4 C12 106.5(5) . .
C10 N4 C13 126.9(5) . .
C12 N4 C13 126.5(5) . .
N1 C1 N2 111.6(4) . .
N1 C1 H1A 124.2 . .
N2 C1 H1A 124.2 . .
C3 C2 N1 110.8(4) . .
C3 C2 H2A 124.6 . .
N1 C2 H2A 124.6 . .
C2 C3 N2 105.6(5) . .
C2 C3 H3A 127.2 . .
N2 C3 H3A 127.2 . .
C9 C4 C5 119.1(5) . .
C9 C4 N2 120.9(5) . .
C5 C4 N2 120.0(4) . .
C4 C5 C6 120.9(5) . .
C4 C5 H5A 119.6 . .
C6 C5 H5A 119.6 . .
C5 C6 C7 121.3(5) . .
C5 C6 H6A 119.3 . .
C7 C6 H6A 119.3 . .
C8 C7 C6 116.6(5) . .
C8 C7 C7 121.4(6) . 7_545
C6 C7 C7 122.1(6) . 7_545
C9 C8 C7 122.0(5) . .
C9 C8 H8A 119.0 . .
C7 C8 H8A 119.0 . .
C4 C9 C8 120.1(5) . .
C4 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
N3 C10 N4 112.4(5) . .
N3 C10 H10A 123.8 . .
N4 C10 H10A 123.8 . .
C12 C11 N3 109.3(6) . .
C12 C11 H11A 125.3 . .
N3 C11 H11A 125.3 . .
N4 C12 C11 107.6(6) . .
N4 C12 H12A 126.2 . .
C11 C12 H12A 126.2 . .
C18 C13 C14 119.5(5) . .
C18 C13 N4 120.2(5) . .
C14 C13 N4 120.3(5) . .
C13 C14 C15 120.0(6) . .
C13 C14 H14A 120.0 . .
C15 C14 H14A 120.0 . .
C16 C15 C14 122.1(6) . .
C16 C15 H15A 119.0 . .
C14 C15 H15A 119.0 . .
C17 C16 C15 115.5(5) . .
C17 C16 C16 122.5(7) . 5_556
C15 C16 C16 122.0(7) . 5_556
C16 C17 C18 123.2(6) . .
C16 C17 H17A 118.4 . .
C18 C17 H17A 118.4 . .
C13 C18 C17 119.6(6) . .
C13 C18 H18A 120.2 . .
C17 C18 H18A 120.2 . .
O1 C19 O2 120.4(5) . .
O1 C19 C20 122.1(7) . .
O2 C19 C20 117.3(8) . .
O1 C19 C23 116.9(6) . 5_565
O2 C19 C23 122.3(6) . 5_565
C20 C19 C23 11.7(12) . 5_565
C25 C20 C21 98.8(9) . .
C25 C20 C19 118.1(11) . .
C21 C20 C19 119.0(11) . .
C25 C20 H20A 106.6 . .
C21 C20 H20A 106.6 . .
C19 C20 H20A 106.6 . .
C22 C21 C20 119.1(9) . .
C22 C21 H21A 107.5 . .
C20 C21 H21A 107.5 . .
C22 C21 H21B 107.5 . .
C20 C21 H21B 107.5 . .
H21A C21 H21B 107.0 . .
C23 C22 C21 121.8(7) . .
C23 C22 H22A 106.9 . .
C21 C22 H22A 106.9 . .
C23 C22 H22B 106.9 . .
C21 C22 H22B 106.9 . .
H22A C22 H22B 106.7 . .
C22 C23 C24 110.6(7) . .
C22 C23 C19 124.1(7) . 5_565
C24 C23 C19 125.1(8) . 5_565
C22 C23 H23A 91.6 . .
C24 C23 H23A 91.6 . .
C19 C23 H23A 91.6 5_565 .
C23 C24 C25 122.4(8) . .
C23 C24 H24A 106.7 . .
C25 C24 H24A 106.7 . .
C23 C24 H24B 106.7 . .
C25 C24 H24B 106.7 . .
H24A C24 H24B 106.6 . .
C24 C25 C20 118.3(9) . .
C24 C25 H25A 107.7 . .
C20 C25 H25A 107.7 . .
C24 C25 H25B 107.7 . .
C20 C25 H25B 107.7 . .
H25A C25 H25B 107.1 . .
O4 C26 O3 120.6(5) . .
O4 C26 C27 113.7(10) . .
O3 C26 C27 125.0(10) . .
O4 C26 C30 129.2(9) . 2_655
O3 C26 C30 110.2(9) . 2_655
C27 C26 C30 17.7(15) . 2_655
C30 C27 C31B 116(3) 2_655 2_655
C30 C27 C28 76(2) 2_655 .
C31B C27 C28 48(2) 2_655 .
C30 C27 C26 100(3) 2_655 .
C31B C27 C26 134(2) 2_655 .
C28 C27 C26 123.0(11) . .
C30 C27 C32B 116(3) 2_655 .
C31B C27 C32B 65(3) 2_655 .
C28 C27 C32B 105.8(18) . .
C26 C27 C32B 125.0(14) . .
C30 C27 C28B 31(3) 2_655 .
C31B C27 C28B 89(3) 2_655 .
C28 C27 C28B 45.9(18) . .
C26 C27 C28B 112.3(16) . .
C32B C27 C28B 119.9(18) . .
C30 C27 C29 76(3) 2_655 2_655
C31B C27 C29 101(2) 2_655 2_655
C28 C27 C29 117.3(8) . 2_655
C26 C27 C29 116.5(10) . 2_655
C32B C27 C29 45(2) . 2_655
C28B C27 C29 95.4(19) . 2_655
C30 C27 C29B 36(3) 2_655 2_655
C31B C27 C29B 114.3(19) 2_655 2_655
C28 C27 C29B 97.8(16) . 2_655
C26 C27 C29B 111.8(14) . 2_655
C32B C27 C29B 82(3) . 2_655
C28B C27 C29B 60(2) . 2_655
C29 C27 C29B 39.9(16) 2_655 2_655
C30 C27 H27A 164.5 2_655 .
C31B C27 H27A 52.3 2_655 .
C28 C27 H27A 96.4 . .
C26 C27 H27A 95.8 . .
C32B C27 H27A 52.0 . .
C28B C27 H27A 141.0 . .
C29 C27 H27A 95.5 2_655 .
C29B C27 H27A 134.2 2_655 .
C30 C27 H27B 131.0 2_655 .
C31B C27 H27B 31.3 2_655 .
C28 C27 H27B 54.7 . .
C26 C27 H27B 102.8 . .
C32B C27 H27B 84.5 . .
C28B C27 H27B 100.3 . .
C29 C27 H27B 127.7 2_655 .
C29B C27 H27B 144.5 2_655 .
H27A C27 H27B 45.3 . .
C27 C30 C28B 135(5) 2_655 2_655
C27 C30 C28 83(3) 2_655 2_655
C28B C30 C28 52(2) 2_655 2_655
C27 C30 C29B 132(4) 2_655 .
C28B C30 C29B 81(3) 2_655 .
C28 C30 C29B 119.5(16) 2_655 .
C27 C30 C29 85(3) 2_655 .
C28B C30 C29 119(2) 2_655 .
C28 C30 C29 122.0(11) 2_655 .
C29B C30 C29 47.1(19) . .
C27 C30 C31B 48(3) 2_655 .
C28B C30 C31B 92(3) 2_655 .
C28 C30 C31B 43.1(19) 2_655 .
C29B C30 C31B 120.7(18) . .
C29 C30 C31B 91(2) . .
C27 C30 C26 62.7(18) 2_655 2_655
C28B C30 C26 128.2(19) 2_655 2_655
C28 C30 C26 114.4(10) 2_655 2_655
C29B C30 C26 125.1(15) . 2_655
C29 C30 C26 109.6(9) . 2_655
C31B C30 C26 105.2(16) . 2_655
C27 C30 C32B 49(3) 2_655 2_655
C28B C30 C32B 127(2) 2_655 2_655
C28 C30 C32B 94.1(18) 2_655 2_655
C29B C30 C32B 86(3) . 2_655
C29 C30 C32B 41.0(16) . 2_655
C31B C30 C32B 53(2) . 2_655
C26 C30 C32B 100.8(13) 2_655 2_655
C27 C30 H30A 165.3 2_655 .
C28B C30 H30A 50.9 2_655 .
C28 C30 H30A 102.1 2_655 .
C29B C30 H30A 56.9 . .
C29 C30 H30A 103.1 . .
C31B C30 H30A 142.5 . .
C26 C30 H30A 102.8 2_655 .
C32B C30 H30A 142.5 2_655 .
C27 C30 H30B 120.5 2_655 .
C28B C30 H30B 29.3 2_655 .
C28 C30 H30B 50.8 2_655 .
C29B C30 H30B 105.4 . .
C29 C30 H30B 148.0 . .
C31B C30 H30B 93.3 . .
C26 C30 H30B 99.9 2_655 .
C32B C30 H30B 144.4 2_655 .
H30A C30 H30B 57.3 . .
C30 C28 C27 20.0(15) 2_655 .
C30 C28 C29 114.0(9) 2_655 .
C27 C28 C29 120.5(9) . .
C30 C28 H27B 62.2 2_655 .
C27 C28 H27B 42.2 . .
C29 C28 H27B 124.0 . .
C30 C28 H28C 126.6 2_655 .
C27 C28 H28C 107.9 . .
C29 C28 H28C 106.8 . .
H27B C28 H28C 66.9 . .
C30 C28 H28D 90.0 2_655 .
C27 C28 H28D 103.9 . .
C29 C28 H28D 109.9 . .
H27B C28 H28D 125.4 . .
H28C C28 H28D 107.3 . .
C30 C28 H28A 81.2 2_655 .
C27 C28 H28A 95.2 . .
C29 C28 H28A 114.3 . .
H27B C28 H28A 119.4 . .
H28C C28 H28A 112.0 . .
H28D C28 H28A 8.9 . .
C28 C29 C30 116.2(8) . .
C28 C29 C27 121.1(7) . 2_655
C30 C29 C27 18.9(14) . 2_655
C28 C29 H29C 107.6 . .
C30 C29 H29C 107.9 . .
C27 C29 H29C 119.1 2_655 .
C28 C29 H29D 110.8 . .
C30 C29 H29D 106.2 . .
C27 C29 H29D 87.8 2_655 .
H29C C29 H29D 107.8 . .
C28 C29 H29B 98.9 . .
C30 C29 H29B 104.5 . .
C27 C29 H29B 119.0 2_655 .
H29C C29 H29B 13.0 . .
H29D C29 H29B 120.6 . .
C30 C28B C27 14(2) 2_655 .
C30 C28B C29B 129(3) 2_655 .
C27 C28B C29B 126(2) . .
C30 C28B C29B 60(2) 2_655 2_655
C27 C28B C29B 71(2) . 2_655
C29B C28B C29B 88(3) . 2_655
C30 C28B C31B 55(2) 2_655 2_655
C27 C28B C31B 42.5(13) . 2_655
C29B C28B C31B 93(3) . 2_655
C29B C28B C31B 94(2) 2_655 2_655
C30 C28B H28D 112.0 2_655 .
C27 C28B H28D 101.1 . .
C29B C28B H28D 100.0 . .
C29B C28B H28D 171.2 2_655 .
C31B C28B H28D 82.0 2_655 .
C30 C28B H28A 111.9 2_655 .
C27 C28B H28A 103.7 . .
C29B C28B H28A 108.9 . .
C29B C28B H28A 160.9 2_655 .
C31B C28B H28A 93.5 2_655 .
H28D C28B H28A 14.9 . .
C30 C28B H28B 90.5 2_655 .
C27 C28B H28B 103.8 . .
C29B C28B H28B 106.5 . .
C29B C28B H28B 58.9 2_655 .
C31B C28B H28B 145.0 2_655 .
H28D C28B H28B 121.1 . .
H28A C28B H28B 106.4 . .
C30 C29B C28B 112(2) . .
C30 C29B C28B 39.2(14) . 2_655
C28B C29B C28B 91(3) . 2_655
C30 C29B C27 11.7(11) . 2_655
C28B C29B C27 110(2) . 2_655
C28B C29B C27 49.2(10) 2_655 2_655
C30 C29B H30A 41.6 . .
C28B C29B H30A 119.6 . .
C28B C29B H30A 31.1 2_655 .
C27 C29B H30A 52.9 2_655 .
C30 C29B H29C 100.2 . .
C28B C29B H29C 113.7 . .
C28B C29B H29C 139.3 2_655 .
C27 C29B H29C 90.8 2_655 .
H30A C29B H29C 122.8 . .
C30 C29B H29A 112.0 . .
C28B C29B H29A 109.4 . .
C28B C29B H29A 90.6 2_655 .
C27 C29B H29A 122.3 2_655 .
H30A C29B H29A 71.4 . .
H29C C29B H29A 109.5 . .
C30 C29B H29B 105.8 . .
C28B C29B H29B 108.9 . .
C28B C29B H29B 145.0 2_655 .
C27 C29B H29B 96.0 2_655 .
H30A C29B H29B 128.5 . .
H29C C29B H29B 6.0 . .
H29A C29B H29B 108.7 . .
C27 C31B C32B 61.7(19) 2_655 2_655
C27 C31B C32B 130(3) 2_655 .
C32B C31B C32B 94(3) 2_655 .
C27 C31B C30 16.3(12) 2_655 .
C32B C31B C30 68(2) 2_655 .
C32B C31B C30 117(3) . .
C27 C31B C31B 95(3) 2_655 2_655
C32B C31B C31B 46(2) 2_655 2_655
C32B C31B C31B 48(2) . 2_655
C30 C31B C31B 90(2) . 2_655
C27 C31B C28B 49(2) 2_655 2_655
C32B C31B C28B 93(3) 2_655 2_655
C32B C31B C28B 96(3) . 2_655
C30 C31B C28B 33.1(15) . 2_655
C31B C31B C28B 93.1(16) 2_655 2_655
C27 C31B H31A 91.0 2_655 .
C32B C31B H31A 37.6 2_655 .
C32B C31B H31A 92.4 . .
C30 C31B H31A 102.1 . .
C31B C31B H31A 58.5 2_655 .
C28B C31B H31A 130.7 2_655 .
C27 C31B H31B 104.3 2_655 .
C32B C31B H31B 134.9 2_655 .
C32B C31B H31B 121.3 . .
C30 C31B H31B 111.3 . .
C31B C31B H31B 157.4 2_655 .
C28B C31B H31B 108.6 2_655 .
H31A C31B H31B 108.2 . .
C31B C32B C27 53(2) 2_655 .
C31B C32B C31B 86(3) 2_655 .
C27 C32B C31B 118(2) . .
C31B C32B C30 59(2) 2_655 2_655
C27 C32B C30 15.0(12) . 2_655
C31B C32B C30 107(2) . 2_655
C31B C32B H27A 44.7 2_655 .
C27 C32B H27A 42.1 . .
C31B C32B H27A 130.2 . .
C30 C32B H27A 56.8 2_655 .
C31B C32B H32A 143.6 2_655 .
C27 C32B H32A 97.2 . .
C31B C32B H32A 92.8 . .
C30 C32B H32A 87.4 2_655 .
H27A C32B H32A 128.4 . .
C31B C32B H32B 104.5 2_655 .
C27 C32B H32B 118.1 . .
C31B C32B H32B 115.9 . .
C30 C32B H32B 132.5 2_655 .
H27A C32B H32B 79.8 . .
H32A C32B H32B 108.7 . .
H1C O1W H1D 115(4) . .
H2C O2W H2D 115(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.990(4) .
Co1 O2 2.016(4) .
Co1 N3 2.018(4) .
Co1 N1 2.050(4) .
O1 C19 1.228(7) .
O2 C19 1.234(6) .
O3 C26 1.273(7) .
O4 C26 1.232(7) .
N1 C1 1.321(6) .
N1 C2 1.374(6) .
N2 C1 1.341(6) .
N2 C3 1.375(6) .
N2 C4 1.443(6) .
N3 C10 1.318(7) .
N3 C11 1.378(7) .
N4 C10 1.335(7) .
N4 C12 1.343(8) .
N4 C13 1.432(7) .
C1 H1A 0.9300 .
C2 C3 1.343(7) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 C9 1.367(7) .
C4 C5 1.369(7) .
C5 C6 1.375(7) .
C5 H5A 0.9300 .
C6 C7 1.391(7) .
C6 H6A 0.9300 .
C7 C8 1.384(7) .
C7 C7 1.491(10) 7_545
C8 C9 1.381(8) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.341(9) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C18 1.356(8) .
C13 C14 1.357(8) .
C14 C15 1.388(8) .
C14 H14A 0.9300 .
C15 C16 1.382(8) .
C15 H15A 0.9300 .
C16 C17 1.367(8) .
C16 C16 1.471(10) 5_556
C17 C18 1.380(9) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.472(9) .
C19 C23 1.506(9) 5_565
C20 C25 1.451(9) .
C20 C21 1.453(9) .
C20 H20A 0.9800 .
C21 C22 1.450(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.385(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.380(8) .
C23 C19 1.506(9) 5_565
C23 H23A 0.9800 .
C24 C25 1.438(8) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.428(9) .
C26 C30 1.584(10) 2_655
C27 C30 0.49(4) 2_655
C27 C31B 1.30(4) 2_655
C27 C28 1.418(9) .
C27 C32B 1.428(9) .
C27 C28B 1.438(10) .
C27 C29 1.505(19) 2_655
C27 C29B 1.80(3) 2_655
C27 H27A 0.9601 .
C27 H27B 0.9599 .
C30 C27 0.49(4) 2_655
C30 C28B 1.05(3) 2_655
C30 C28 1.388(19) 2_655
C30 C29B 1.431(10) .
C30 C29 1.468(9) .
C30 C31B 1.57(4) .
C30 C26 1.584(10) 2_655
C30 C32B 1.70(4) 2_655
C30 H30A 0.9600 .
C30 H30B 0.9599 .
C28 C30 1.388(19) 2_655
C28 C29 1.463(8) .
C28 H27B 1.1667 .
C28 H28C 0.9599 .
C28 H28D 0.9602 .
C28 H28A 1.1562 .
C29 C27 1.505(19) 2_655
C29 H29C 0.9601 .
C29 H29D 0.9600 .
C29 H29B 0.9363 .
C28B C30 1.05(3) 2_655
C28B C29B 1.440(10) .
C28B C29B 1.64(5) 2_655
C28B C31B 1.92(6) 2_655
C28B H28D 0.9881 .
C28B H28A 0.9599 .
C28B H28B 0.9600 .
C29B C28B 1.64(5) 2_655
C29B C27 1.80(3) 2_655
C29B H30A 1.2131 .
C29B H29C 1.1459 .
C29B H29A 0.9600 .
C29B H29B 0.9600 .
C31B C27 1.30(4) 2_655
C31B C32B 1.47(6) 2_655
C31B C32B 1.438(9) .
C31B C31B 1.98(8) 2_655
C31B C28B 1.92(6) 2_655
C31B H31A 0.9599 .
C31B H31B 0.9600 .
C32B C31B 1.47(6) 2_655
C32B C30 1.70(4) 2_655
C32B H27A 1.1279 .
C32B H32A 0.9600 .
C32B H32B 0.9600 .
O1W H1C 0.824(12) .
O1W H1D 0.822(12) .
O2W H2C 0.822(12) .
O2W H2D 0.822(12) .
