#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:04:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180167 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/63/7106342.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_7106342
loop_
_publ_author_name
'Philipp Wollmann'
'Matthias Leistner'
'Ulrich Stoeck'
'Ronny Grunker'
'Kristina Gedrich'
'Nicole Klein'
'Oliver Throl'
'Wulf Grahlert'
'Irena Senkovska'
'Frieder Dreisbach'
'Stefan Kaskel'
_publ_section_title
;
 High-throughput discovery of porous materials
;
_journal_name_full               Chem.Commun.
_journal_page_first              5151
_journal_paper_doi               10.1039/c1cc10674k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C42 H48 Co3 N3 O12'
_chemical_formula_sum            'C42 H48 Co3 N3 O12'
_chemical_formula_weight         963.65
_chemical_name_common            'Co2(btb)(NO3)(DEF)3; (DUT-27)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 116.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.853(6)
_cell_length_b                   16.823(3)
_cell_length_c                   20.998(4)
_cell_measurement_reflns_used    5540
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.98
_cell_volume                     8822(4)
_computing_cell_refinement       'HKL 2000'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        'HKL 2000'
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_radiation_monochromator  Si-111
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5540
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.98
_diffrn_source                   synchrotron
_diffrn_source_type              'beamline BL14.2 BESSY-II'
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3983
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         5540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0945P)²+43.7632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                5227
_reflns_number_total             5540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10674k_2.txt
_cod_data_source_block           Co2(BTB)(NO3)
_cod_original_cell_volume        8822(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7106342
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 0.27452(3) 0.03308(4) 0.78567(4) 0.0422(3) Uani 1 1 d . . .
Co2 Co 0.34184(3) 0.00497(4) 0.96009(4) 0.0430(3) Uani 1 1 d . A .
C1 C 0.3403(2) 0.1596(3) 0.8793(3) 0.0447(12) Uani 1 1 d . . .
C2 C 0.36474(19) 0.2406(3) 0.8852(3) 0.0444(12) Uani 1 1 d . . .
C3 C 0.3388(2) 0.2991(3) 0.8354(3) 0.0577(15) Uani 1 1 d . . .
H3 H 0.3047 0.2891 0.7993 0.069 Uiso 1 1 calc R . .
C4 C 0.3622(2) 0.3714(3) 0.8380(3) 0.0571(15) Uani 1 1 d . . .
H4 H 0.3434 0.4101 0.8046 0.068 Uiso 1 1 calc R . .
C5 C 0.41352(18) 0.3879(3) 0.8899(3) 0.0404(11) Uani 1 1 d . . .
C6 C 0.4392(2) 0.3305(3) 0.9407(3) 0.0530(13) Uani 1 1 d . . .
H6 H 0.4734 0.3403 0.9762 0.064 Uiso 1 1 calc R . .
C7 C 0.4149(2) 0.2589(3) 0.9395(3) 0.0530(14) Uani 1 1 d . . .
H7 H 0.4323 0.2222 0.9755 0.064 Uiso 1 1 calc R . .
C8 C 0.44024(19) 0.4644(3) 0.8891(3) 0.0390(11) Uani 1 1 d . . .
C9 C 0.41280(18) 0.5361(2) 0.8798(2) 0.0369(11) Uani 1 1 d . . .
H9 H 0.3784 0.5361 0.8764 0.044 Uiso 1 1 calc R . .
C10 C 0.43624(17) 0.6076(2) 0.8754(2) 0.0351(10) Uani 1 1 d . . .
C11 C 0.48744(18) 0.6067(3) 0.8797(3) 0.0397(11) Uani 1 1 d . . .
H11 H 0.5031 0.6542 0.8762 0.048 Uiso 1 1 calc R . .
C12 C 0.51583(19) 0.5361(3) 0.8891(3) 0.0428(12) Uani 1 1 d . . .
C13 C 0.49173(19) 0.4656(3) 0.8953(3) 0.0455(12) Uani 1 1 d . . .
H13 H 0.5108 0.4182 0.9038 0.055 Uiso 1 1 calc R . .
C14 C 0.56848(19) 0.5349(3) 0.8868(3) 0.0447(12) Uani 1 1 d . . .
C15 C 0.5717(3) 0.5405(9) 0.8254(4) 0.149(6) Uani 1 1 d . . .
H15 H 0.5402 0.5474 0.7839 0.179 Uiso 1 1 calc R . .
C16 C 0.1661(2) 0.0297(3) 0.8781(3) 0.0490(13) Uani 1 1 d . . .
C17 C 0.2174(2) 0.0271(3) 0.8714(3) 0.0514(13) Uani 1 1 d . A .
C18 C 0.1644(3) 0.0196(6) 0.9419(4) 0.104(3) Uani 1 1 d . . .
H18 H 0.1960 0.0097 0.9826 0.125 Uiso 1 1 calc R . .
C19 C 0.6163(3) 0.5241(7) 0.9465(4) 0.112(3) Uani 1 1 d . . .
H19 H 0.6164 0.5198 0.9906 0.134 Uiso 1 1 calc R . .
C20 C 0.1190(3) 0.0366(8) 0.8206(4) 0.130(4) Uani 1 1 d . . .
H20 H 0.1185 0.0389 0.7760 0.156 Uiso 1 1 calc R . .
C21 C 0.40558(18) 0.6826(2) 0.8647(2) 0.0367(10) Uani 1 1 d . . .
C22 C 0.4292(2) 0.7521(3) 0.9004(3) 0.0491(13) Uani 1 1 d . . .
H22 H 0.4656 0.7524 0.9313 0.059 Uiso 1 1 calc R . .
C23 C 0.3995(2) 0.8210(3) 0.8909(3) 0.0491(13) Uani 1 1 d . . .
H23 H 0.4158 0.8664 0.9168 0.059 Uiso 1 1 calc R . .
C24 C 0.34569(18) 0.8227(3) 0.8429(2) 0.0383(11) Uani 1 1 d . . .
C25 C 0.32192(19) 0.7534(3) 0.8067(3) 0.0438(12) Uani 1 1 d . . .
H25 H 0.2858 0.7536 0.7748 0.053 Uiso 1 1 calc R . .
C26 C 0.35100(19) 0.6851(3) 0.8176(3) 0.0424(11) Uani 1 1 d . . .
H26 H 0.3342 0.6392 0.7931 0.051 Uiso 1 1 calc R . .
C27 C 0.31461(19) 0.8978(3) 0.8250(3) 0.0413(11) Uani 1 1 d . . .
O1 O 0.33546(13) -0.03891(17) 0.86165(19) 0.0447(8) Uani 1 1 d . . .
O2 O 0.27128(15) 0.9022(2) 0.7720(2) 0.0619(11) Uani 1 1 d . . .
O3 O 0.30311(15) 0.1417(2) 0.8200(2) 0.0618(11) Uani 1 1 d . . .
O4 O 0.35960(15) 0.11564(19) 0.9332(2) 0.0549(9) Uani 1 1 d . . .
O5 O 0.21286(15) 0.0307(2) 0.8090(2) 0.0583(10) Uani 1 1 d . . .
O6 O 0.35392(19) 0.0545(3) 1.0582(2) 0.0679(11) Uani 1 1 d . . .
O7 O 0.4248(2) -0.0219(3) 1.0099(3) 0.0841(15) Uani 1 1 d . . .
O8 O 0.3343(2) -0.1116(3) 0.9895(3) 0.0960(16) Uani 1 1 d . . .
O9 O 0.26067(16) 0.0203(3) 0.9272(2) 0.0749(13) Uani 1 1 d . . .
N1 N 0.5069(3) -0.0201(7) 1.1052(4) 0.120(3) Uani 1 1 d . . .
C111 C 0.3368(4) -0.1339(5) 1.0462(5) 0.096(2) Uani 1 1 d . A .
C112 C 0.3479(9) -0.2368(9) 1.1407(10) 0.240(10) Uani 1 1 d . A .
H11A H 0.3822 -0.2633 1.1652 0.288 Uiso 1 1 calc R . .
H11B H 0.3473 -0.1909 1.1683 0.288 Uiso 1 1 calc R . .
C113 C 0.3046(11) -0.2905(15) 1.1302(16) 0.352(18) Uani 1 1 d . . .
H11C H 0.3066 -0.3054 1.1755 0.529 Uiso 1 1 calc R . .
H11D H 0.3073 -0.3372 1.1058 0.529 Uiso 1 1 calc R . .
H11E H 0.2710 -0.2647 1.1025 0.529 Uiso 1 1 calc R . .
C114 C 0.3353(10) -0.2744(7) 1.0138(9) 0.233(10) Uani 1 1 d . A .
H11F H 0.3046 -0.3058 1.0086 0.279 Uiso 1 1 calc R . .
H11G H 0.3243 -0.2469 0.9690 0.279 Uiso 1 1 calc R . .
C115 C 0.3657(11) -0.3209(12) 1.0138(14) 0.310(16) Uani 1 1 d . . .
H11H H 0.3497 -0.3518 0.9710 0.466 Uiso 1 1 calc R . .
H11I H 0.3756 -0.3553 1.0542 0.466 Uiso 1 1 calc R . .
H11J H 0.3969 -0.2944 1.0162 0.466 Uiso 1 1 calc R . .
N2 N 0.3383(4) -0.2110(4) 1.0640(4) 0.119(3) Uani 1 1 d . . .
C211 C 0.4589(4) 0.0128(6) 1.0620(6) 0.108(3) Uani 1 1 d . A .
C212 C 0.5460(6) 0.0182(13) 1.1660(9) 0.238(11) Uani 1 1 d . A .
H21A H 0.5329 0.0700 1.1711 0.286 Uiso 1 1 calc R . .
H21B H 0.5783 0.0260 1.1599 0.286 Uiso 1 1 calc R . .
C213 C 0.5598(13) -0.032(3) 1.2348(13) 0.53(4) Uani 1 1 d . . .
H21C H 0.5846 -0.0028 1.2754 0.792 Uiso 1 1 calc R A .
H21D H 0.5756 -0.0814 1.2315 0.792 Uiso 1 1 calc R . .
H21E H 0.5277 -0.0418 1.2396 0.792 Uiso 1 1 calc R . .
C214 C 0.5196(4) -0.0968(8) 1.0932(7) 0.137(4) Uani 1 1 d . A .
H21F H 0.5581 -0.1035 1.1159 0.164 Uiso 1 1 calc R . .
H21G H 0.5069 -0.1051 1.0426 0.164 Uiso 1 1 calc R . .
C215 C 0.4955(10) -0.1546(14) 1.1206(12) 0.309(14) Uani 1 1 d . . .
H21H H 0.5093 -0.2064 1.1188 0.463 Uiso 1 1 calc R A .
H21I H 0.4574 -0.1542 1.0925 0.463 Uiso 1 1 calc R . .
H21J H 0.5039 -0.1417 1.1690 0.463 Uiso 1 1 calc R . .
N3 N 0.3308(5) 0.1498(7) 1.1131(4) 0.169(5) Uani 1 1 d . . .
C31A C 0.3212(4) 0.0885(5) 1.0685(5) 0.074(4) Uani 0.75(2) 1 d P A 1
C31B C 0.3571(13) 0.1306(16) 1.0636(11) 0.071(12) Uani 0.25(2) 1 d P A 2
C312 C 0.2782(5) 0.1763(8) 1.1188(6) 0.154(5) Uani 1 1 d . A .
H31A H 0.2473 0.1474 1.0849 0.185 Uiso 1 1 calc R . .
H31B H 0.2817 0.1666 1.1663 0.185 Uiso 1 1 calc R . .
C313 C 0.2731(9) 0.2580(11) 1.1035(13) 0.311(15) Uani 1 1 d . . .
H31C H 0.2403 0.2772 1.1024 0.467 Uiso 1 1 calc R A .
H31D H 0.2727 0.2667 1.0581 0.467 Uiso 1 1 calc R . .
H31E H 0.3028 0.2859 1.1394 0.467 Uiso 1 1 calc R . .
C314 C 0.3699(15) 0.1468(18) 1.171(2) 0.378(13) Uani 1 1 d . A .
H31F H 0.3883 0.0962 1.1786 0.454 Uiso 1 1 calc R . .
H31G H 0.3607 0.1573 1.2096 0.454 Uiso 1 1 calc R . .
C315 C 0.4053(13) 0.2215(15) 1.1591(18) 0.378(13) Uani 1 1 d . . .
H31H H 0.4426 0.2144 1.1905 0.567 Uiso 1 1 calc R A .
H31I H 0.3934 0.2713 1.1693 0.567 Uiso 1 1 calc R . .
H31J H 0.4003 0.2214 1.1108 0.567 Uiso 1 1 calc R . .
N4 N 0.2658(3) 0.0504(4) 0.6600(4) 0.0903(18) Uani 1 1 d . . .
O10 O 0.2572(4) -0.0570(6) 1.0970(4) 0.163(3) Uani 1 1 d . . .
O11 O 0.3120(3) 0.0400(4) 0.7071(4) 0.1092(19) Uani 1 1 d . . .
O12 O 0.2288(2) 0.0506(3) 0.6773(3) 0.0847(14) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3490 0.9720 '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
O5 Co1 O3 100.33(17) . . ?
O5 Co1 O12 95.5(2) . . ?
O3 Co1 O12 102.63(19) . . ?
O5 Co1 O1 107.13(15) . . ?
O3 Co1 O1 101.11(14) . . ?
O12 Co1 O1 143.46(17) . . ?
O5 Co1 O2 91.24(16) . 1_545 ?
O3 Co1 O2 160.51(15) . 1_545 ?
O12 Co1 O2 91.70(18) . 1_545 ?
O1 Co1 O2 60.20(13) . 1_545 ?
O5 Co1 O11 152.9(2) . . ?
O3 Co1 O11 88.8(2) . . ?
O12 Co1 O11 57.5(2) . . ?
O1 Co1 O11 95.9(2) . . ?
O2 Co1 O11 87.9(2) 1_545 . ?
O5 Co1 C27 102.03(16) . 1_545 ?
O3 Co1 C27 131.57(16) . 1_545 ?
O12 Co1 C27 117.18(18) . 1_545 ?
O1 Co1 C27 30.99(14) . 1_545 ?
O2 Co1 C27 29.31(14) 1_545 1_545 ?
O11 Co1 C27 90.3(2) . 1_545 ?
O9 Co2 O4 98.94(18) . . ?
O9 Co2 O8 88.7(2) . . ?
O4 Co2 O8 172.2(2) . . ?
O9 Co2 O6 87.40(19) . . ?
O4 Co2 O6 87.56(16) . . ?
O8 Co2 O6 94.33(19) . . ?
O9 Co2 O7 169.4(2) . . ?
O4 Co2 O7 89.24(19) . . ?
O8 Co2 O7 83.4(2) . . ?
O6 Co2 O7 86.27(19) . . ?
O9 Co2 O1 96.34(16) . . ?
O4 Co2 O1 88.51(14) . . ?
O8 Co2 O1 89.16(17) . . ?
O6 Co2 O1 174.95(16) . . ?
O7 Co2 O1 90.52(16) . . ?
O3 C1 O4 126.1(4) . . ?
O3 C1 C2 116.4(5) . . ?
O4 C1 C2 117.6(5) . . ?
C3 C2 C7 117.5(4) . . ?
C3 C2 C1 121.1(5) . . ?
C7 C2 C1 121.4(4) . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 121.0(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C8 121.5(4) . . ?
C4 C5 C8 120.6(4) . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 121.1(5) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C13 C8 C9 118.8(4) . . ?
C13 C8 C5 120.9(4) . . ?
C9 C8 C5 120.2(4) . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 C21 121.7(4) . . ?
C9 C10 C21 119.3(4) . . ?
C10 C11 C12 121.5(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 118.1(4) . . ?
C11 C12 C14 120.9(4) . . ?
C13 C12 C14 120.8(4) . . ?
C8 C13 C12 121.6(4) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C19 115.8(6) . . ?
C15 C14 C12 121.2(5) . . ?
C19 C14 C12 122.9(5) . . ?
C14 C15 C20 123.2(7) . 3 ?
C14 C15 H15 118.4 . . ?
C20 C15 H15 118.4 3 . ?
C20 C16 C18 116.8(6) . . ?
C20 C16 C17 120.8(6) . . ?
C18 C16 C17 122.3(6) . . ?
O9 C17 O5 125.9(5) . . ?
O9 C17 C16 118.3(6) . . ?
O5 C17 C16 115.8(5) . . ?
C16 C18 C19 120.7(7) . 3_445 ?
C16 C18 H18 119.6 . . ?
C19 C18 H18 119.6 3_445 . ?
C14 C19 C18 121.3(7) . 3 ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 3 . ?
C16 C20 C15 121.8(7) . 3_445 ?
C16 C20 H20 119.1 . . ?
C15 C20 H20 119.1 3_445 . ?
C22 C21 C26 117.7(4) . . ?
C22 C21 C10 122.1(4) . . ?
C26 C21 C10 120.2(4) . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 118.7(4) . . ?
C23 C24 C27 121.6(4) . . ?
C25 C24 C27 119.5(4) . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 121.3(4) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
O2 C27 O1 119.5(4) . 1_565 ?
O2 C27 C24 120.7(4) . . ?
O1 C27 C24 119.5(4) 1_565 . ?
O2 C27 Co1 62.1(3) . 1_565 ?
O1 C27 Co1 57.7(2) 1_565 1_565 ?
C24 C27 Co1 168.9(4) . 1_565 ?
C27 O1 Co1 91.3(3) 1_545 . ?
C27 O1 Co2 133.5(3) 1_545 . ?
Co1 O1 Co2 103.16(13) . . ?
C27 O2 Co1 88.6(3) . 1_565 ?
C1 O3 Co1 126.9(3) . . ?
C1 O4 Co2 135.9(3) . . ?
C17 O5 Co1 123.9(4) . . ?
C31A O6 C31B 61.7(14) . . ?
C31A O6 Co2 124.9(6) . . ?
C31B O6 Co2 117.1(9) . . ?
C211 O7 Co2 125.4(6) . . ?
C111 O8 Co2 127.3(5) . . ?
C17 O9 Co2 140.9(4) . . ?
C211 N1 C214 120.8(10) . . ?
C211 N1 C212 123.6(14) . . ?
C214 N1 C212 115.5(12) . . ?
O8 C111 N2 123.2(8) . . ?
C113 C112 N2 105.3(19) . . ?
C113 C112 H11A 110.7 . . ?
N2 C112 H11A 110.7 . . ?
C113 C112 H11B 110.7 . . ?
N2 C112 H11B 110.7 . . ?
H11A C112 H11B 108.8 . . ?
C112 C113 H11C 109.5 . . ?
C112 C113 H11D 109.5 . . ?
H11C C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
H11C C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C115 C114 N2 133(3) . . ?
C115 C114 H11F 104.0 . . ?
N2 C114 H11F 104.0 . . ?
C115 C114 H11G 104.0 . . ?
N2 C114 H11G 104.0 . . ?
H11F C114 H11G 105.4 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C114 C115 H11J 109.5 . . ?
H11H C115 H11J 109.5 . . ?
H11I C115 H11J 109.5 . . ?
C111 N2 C114 120.9(8) . . ?
C111 N2 C112 121.4(9) . . ?
C114 N2 C112 117.5(9) . . ?
O7 C211 N1 122.8(10) . . ?
N1 C212 C213 111.4(16) . . ?
N1 C212 H21A 109.3 . . ?
C213 C212 H21A 109.3 . . ?
N1 C212 H21B 109.3 . . ?
C213 C212 H21B 109.3 . . ?
H21A C212 H21B 108.0 . . ?
C212 C213 H21C 109.5 . . ?
C212 C213 H21D 109.5 . . ?
H21C C213 H21D 109.5 . . ?
C212 C213 H21E 109.5 . . ?
H21C C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
N1 C214 C215 110.8(14) . . ?
N1 C214 H21F 109.5 . . ?
C215 C214 H21F 109.5 . . ?
N1 C214 H21G 109.5 . . ?
C215 C214 H21G 109.5 . . ?
H21F C214 H21G 108.1 . . ?
C214 C215 H21H 109.5 . . ?
C214 C215 H21I 109.5 . . ?
H21H C215 H21I 109.5 . . ?
C214 C215 H21J 109.5 . . ?
H21H C215 H21J 109.5 . . ?
H21I C215 H21J 109.5 . . ?
C314 N3 C31A 118.5(17) . . ?
C314 N3 C31B 100(2) . . ?
C31A N3 C31B 51.4(11) . . ?
C314 N3 C312 112.5(18) . . ?
C31A N3 C312 111.4(11) . . ?
C31B N3 C312 146.8(13) . . ?
O6 C31A N3 125.0(10) . . ?
O6 C31B N3 103.5(19) . . ?
C313 C312 N3 105.1(12) . . ?
C313 C312 H31A 110.7 . . ?
N3 C312 H31A 110.7 . . ?
C313 C312 H31B 110.7 . . ?
N3 C312 H31B 110.7 . . ?
H31A C312 H31B 108.8 . . ?
C312 C313 H31C 109.5 . . ?
C312 C313 H31D 109.5 . . ?
H31C C313 H31D 109.5 . . ?
C312 C313 H31E 109.5 . . ?
H31C C313 H31E 109.5 . . ?
H31D C313 H31E 109.5 . . ?
N3 C314 C315 98(3) . . ?
N3 C314 H31F 112.1 . . ?
C315 C314 H31F 112.1 . . ?
N3 C314 H31G 112.1 . . ?
C315 C314 H31G 112.1 . . ?
H31F C314 H31G 109.7 . . ?
C314 C315 H31H 109.5 . . ?
C314 C315 H31I 109.5 . . ?
H31H C315 H31I 109.5 . . ?
C314 C315 H31J 109.5 . . ?
H31H C315 H31J 109.5 . . ?
H31I C315 H31J 109.5 . . ?
O12 N4 O11 118.2(7) . . ?
O12 N4 O10 121.4(8) . 6 ?
O11 N4 O10 120.4(8) . 6 ?
N4 O11 Co1 86.6(4) . . ?
N4 O12 Co1 97.7(4) . . ?
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
Co1 O5 1.984(4) . ?
Co1 O3 1.996(4) . ?
Co1 O12 2.079(5) . ?
Co1 O1 2.120(3) . ?
Co1 O2 2.217(4) 1_545 ?
Co1 O11 2.313(5) . ?
Co1 C27 2.509(5) 1_545 ?
Co2 O9 2.067(4) . ?
Co2 O4 2.068(3) . ?
Co2 O8 2.094(5) . ?
Co2 O6 2.106(4) . ?
Co2 O7 2.121(5) . ?
Co2 O1 2.127(4) . ?
C1 O3 1.254(6) . ?
C1 O4 1.255(6) . ?
C1 C2 1.504(7) . ?
C2 C3 1.383(7) . ?
C2 C7 1.391(7) . ?
C3 C4 1.369(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(7) . ?
C5 C8 1.491(6) . ?
C6 C7 1.375(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.382(7) . ?
C8 C9 1.394(6) . ?
C9 C10 1.391(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(7) . ?
C10 C21 1.484(6) . ?
C11 C12 1.391(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(7) . ?
C12 C14 1.488(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.335(10) . ?
C14 C19 1.378(9) . ?
C15 C20 1.368(11) 3 ?
C15 H15 0.9300 . ?
C16 C20 1.337(10) . ?
C16 C18 1.371(10) . ?
C16 C17 1.499(8) . ?
C17 O9 1.259(7) . ?
C17 O5 1.261(7) . ?
C18 C19 1.387(11) 3_445 ?
C18 H18 0.9300 . ?
C19 C18 1.387(11) 3 ?
C19 H19 0.9300 . ?
C20 C15 1.368(11) 3_445 ?
C20 H20 0.9300 . ?
C21 C22 1.387(7) . ?
C21 C26 1.400(7) . ?
C22 C23 1.386(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(7) . ?
C24 C27 1.482(6) . ?
C25 C26 1.367(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O2 1.228(6) . ?
C27 O1 1.292(6) 1_565 ?
C27 Co1 2.509(5) 1_565 ?
O1 C27 1.292(6) 1_545 ?
O2 Co1 2.217(4) 1_565 ?
O6 C31A 1.175(10) . ?
O6 C31B 1.29(3) . ?
O7 C211 1.234(11) . ?
O8 C111 1.222(9) . ?
N1 C211 1.357(12) . ?
N1 C214 1.389(14) . ?
N1 C212 1.415(17) . ?
C111 N2 1.346(10) . ?
C112 C113 1.45(3) . ?
C112 N2 1.571(17) . ?
C112 H11A 0.9700 . ?
C112 H11B 0.9700 . ?
C113 H11C 0.9600 . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C114 C115 1.15(2) . ?
C114 N2 1.476(16) . ?
C114 H11F 0.9700 . ?
C114 H11G 0.9700 . ?
C115 H11H 0.9600 . ?
C115 H11I 0.9600 . ?
C115 H11J 0.9600 . ?
C212 C213 1.56(3) . ?
C212 H21A 0.9700 . ?
C212 H21B 0.9700 . ?
C213 H21C 0.9600 . ?
C213 H21D 0.9600 . ?
C213 H21E 0.9600 . ?
C214 C215 1.438(19) . ?
C214 H21F 0.9700 . ?
C214 H21G 0.9700 . ?
C215 H21H 0.9600 . ?
C215 H21I 0.9600 . ?
C215 H21J 0.9600 . ?
N3 C314 1.22(4) . ?
N3 C31A 1.338(12) . ?
N3 C31B 1.55(3) . ?
N3 C312 1.585(15) . ?
C312 C313 1.40(2) . ?
C312 H31A 0.9700 . ?
C312 H31B 0.9700 . ?
C313 H31C 0.9600 . ?
C313 H31D 0.9600 . ?
C313 H31E 0.9600 . ?
C314 C315 1.68(3) . ?
C314 H31F 0.9700 . ?
C314 H31G 0.9700 . ?
C315 H31H 0.9600 . ?
C315 H31I 0.9600 . ?
C315 H31J 0.9600 . ?
N4 O12 1.237(8) . ?
N4 O11 1.238(8) . ?
N4 O10 1.241(9) 6 ?
O10 N4 1.241(9) 6_556 ?
