#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:02:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180285 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/71/7117118.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_7117118
loop_
_publ_author_name
'Chuan-Lei Zhang'
'Yan-Le Li'
'Ting Wang'
'Ze-Min Ju'
'He-Gen Zheng'
'Jing Ma'
_publ_section_title
;
 Three different metal-organic frameworks derived from a one-pot
 crystallization and their controllable synthesis
;
_journal_name_full               Chem.Commun.
_journal_page_first              8338
_journal_paper_doi               10.1039/C5cc01072A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C48 H47 Co N3 O8'
_chemical_formula_weight         852.82
_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
_audit_update_record
;
2014-12-22 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                114.870(3)
_cell_angle_beta                 97.126(4)
_cell_angle_gamma                109.338(3)
_cell_formula_units_Z            2
_cell_length_a                   12.848(3)
_cell_length_b                   14.185(3)
_cell_length_c                   15.785(3)
_cell_measurement_reflns_used    3388
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.62
_cell_volume                     2343.4(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      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18858
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.9061
_exptl_absorpt_correction_T_min  0.8917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         9111
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0760P)²+0.2916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                6519
_reflns_number_total             9111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01072a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117118
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
O4 O 0.5585(2) 1.93078(18) 0.93786(16) 0.0374(5) Uani 1 1 d . . .
O3 O 0.59529(19) 1.94004(17) 1.08333(15) 0.0351(5) Uani 1 1 d . . .
C24 C 0.5723(3) 1.8878(3) 0.9908(2) 0.0302(7) Uani 1 1 d U . .
C23 C 0.5598(3) 1.7661(3) 0.9431(2) 0.0321(7) Uani 1 1 d U . .
C22 C 0.5823(3) 1.7176(3) 0.9992(2) 0.0368(7) Uani 1 1 d U . .
H22 H 0.6091 1.7619 1.0672 0.044 Uiso 1 1 calc R . .
C20 C 0.5218(3) 1.6988(3) 0.8411(2) 0.0439(8) Uani 1 1 d U . .
H20 H 0.5083 1.7302 0.8021 0.053 Uiso 1 1 calc R . .
C19 C 0.5040(3) 1.5842(3) 0.7980(2) 0.0463(9) Uani 1 1 d U . .
H19 H 0.4773 1.5393 0.7300 0.056 Uiso 1 1 calc R . .
C21 C 0.5653(3) 1.6035(3) 0.9549(2) 0.0376(7) Uani 1 1 d U . .
H21 H 0.5811 1.5723 0.9935 0.045 Uiso 1 1 calc R . .
C18 C 0.5254(3) 1.5363(3) 0.8542(2) 0.0364(7) Uani 1 1 d U . .
C17 C 0.5046(3) 1.4106(3) 0.8049(2) 0.0391(8) Uani 1 1 d U . .
H17A H 0.5626 1.4018 0.7722 0.047 Uiso 1 1 calc R . .
H17B H 0.5138 1.3885 0.8548 0.047 Uiso 1 1 calc R . .
Co1 Co 0.55124(4) 1.06751(3) 0.16484(3) 0.02952(15) Uani 1 1 d . . .
C32 C -0.0688(3) 0.5331(3) 0.1238(3) 0.0440(8) Uani 1 1 d U . .
H32 H -0.1439 0.4954 0.0810 0.053 Uiso 1 1 calc R . .
N1 N 0.4017(2) 0.9341(2) 0.16263(18) 0.0325(6) Uani 1 1 d . . .
C27 C 0.3031(3) 0.9446(3) 0.1715(3) 0.0414(8) Uani 1 1 d U . .
H27 H 0.2960 1.0083 0.1728 0.050 Uiso 1 1 calc R . .
C25 C 0.4089(3) 0.8422(3) 0.1612(3) 0.0408(8) Uani 1 1 d U . .
H25 H 0.4762 0.8326 0.1549 0.049 Uiso 1 1 calc R . .
N2 N -0.3016(2) 0.2039(2) 0.17606(19) 0.0353(6) Uani 1 1 d . . .
O1 O 0.5226(2) 1.17949(19) 0.28709(16) 0.0437(6) Uani 1 1 d . . .
O2 O 0.6257(2) 1.0988(2) 0.32397(16) 0.0461(6) Uani 1 1 d . . .
O7 O -0.0099(2) 0.6666(2) 0.0608(2) 0.0538(7) Uani 1 1 d . . .
N3 N 0.3896(2) 1.3340(2) 0.73347(18) 0.0357(6) Uani 1 1 d . . .
C45 C -0.1485(4) 0.3938(3) 0.2696(3) 0.0584(11) Uani 1 1 d U . .
H45 H -0.1035 0.4568 0.3311 0.070 Uiso 1 1 calc R . .
C7 C 0.4417(3) 1.2125(3) 0.5960(2) 0.0378(7) Uani 1 1 d U . .
O8 O 0.0965(2) 0.5152(3) 0.3153(2) 0.0733(10) Uani 1 1 d . . .
C6 C 0.5122(3) 1.1555(3) 0.5778(2) 0.0379(8) Uani 1 1 d U . .
H6 H 0.5305 1.1279 0.6188 0.045 Uiso 1 1 calc R . .
C26 C 0.3218(3) 0.7605(3) 0.1687(3) 0.0421(8) Uani 1 1 d U . .
H26 H 0.3320 0.6982 0.1679 0.051 Uiso 1 1 calc R . .
C1 C 0.5632(3) 1.1526(3) 0.3457(2) 0.0373(8) Uani 1 1 d U . .
C29 C 0.2198(3) 0.7699(3) 0.1775(2) 0.0371(7) Uani 1 1 d U . .
C5 C 0.5561(3) 1.1389(3) 0.4991(2) 0.0369(7) Uani 1 1 d U . .
H5 H 0.6028 1.0997 0.4873 0.044 Uiso 1 1 calc R . .
C30 C 0.1263(3) 0.6804(3) 0.1839(2) 0.0399(8) Uani 1 1 d U . .
C2 C 0.5303(3) 1.1809(3) 0.4382(2) 0.0350(7) Uani 1 1 d U . .
C31 C 0.0140(3) 0.6266(3) 0.1223(3) 0.0419(8) Uani 1 1 d U . .
C15 C -0.0355(4) 1.1751(4) 0.5682(4) 0.0694(12) Uani 1 1 d U . .
C8 C 0.3828(3) 1.2194(3) 0.6733(2) 0.0406(8) Uani 1 1 d U . .
H8A H 0.3020 1.1648 0.6419 0.049 Uiso 1 1 calc R . .
H8B H 0.4182 1.1975 0.7156 0.049 Uiso 1 1 calc R . .
C44 C -0.1280(3) 0.3954(3) 0.1856(2) 0.0428(8) Uani 1 1 d U . .
C35 C -0.0396(3) 0.4965(3) 0.1886(3) 0.0429(8) Uani 1 1 d U . .
C11 C 0.1617(4) 1.3214(4) 0.6469(4) 0.0722(13) Uani 1 1 d U . .
H11 H 0.2212 1.3851 0.6527 0.087 Uiso 1 1 calc R . .
C47 C -0.1964(3) 0.2965(3) 0.0973(3) 0.0470(9) Uani 1 1 d U . .
H47 H -0.1860 0.2922 0.0387 0.056 Uiso 1 1 calc R . .
C48 C -0.2801(3) 0.2040(3) 0.0959(2) 0.0445(9) Uani 1 1 d U . .
H48 H -0.3238 0.1383 0.0355 0.053 Uiso 1 1 calc R . .
C36 C 0.2082(5) 0.5704(5) 0.3848(4) 0.0986(19) Uani 1 1 d U . .
H36A H 0.2275 0.6510 0.4265 0.118 Uiso 1 1 calc R . .
H36B H 0.2660 0.5649 0.3511 0.118 Uiso 1 1 calc R . .
C28 C 0.2117(3) 0.8669(3) 0.1790(3) 0.0458(9) Uani 1 1 d U . .
H28 H 0.1452 0.8785 0.1849 0.055 Uiso 1 1 calc R . .
C13 C 0.0911(4) 1.1818(4) 0.6934(4) 0.0742(13) Uani 1 1 d U . .
H13 H 0.1028 1.1500 0.7327 0.089 Uiso 1 1 calc R . .
C34 C 0.0735(3) 0.5549(3) 0.2536(3) 0.0487(9) Uani 1 1 d U . .
C33 C 0.1548(3) 0.6439(3) 0.2496(3) 0.0481(9) Uani 1 1 d U . .
H33 H 0.2302 0.6806 0.2915 0.058 Uiso 1 1 calc R . .
C9 C 0.2964(3) 1.3293(3) 0.7790(3) 0.0464(9) Uani 1 1 d U . .
H9A H 0.3120 1.4065 0.8280 0.056 Uiso 1 1 calc R . .
H9B H 0.2949 1.2847 0.8119 0.056 Uiso 1 1 calc R . .
C46 C -0.2355(3) 0.2987(3) 0.2617(3) 0.0529(10) Uani 1 1 d U . .
H46 H -0.2488 0.3008 0.3189 0.063 Uiso 1 1 calc R . .
C10 C 0.1814(3) 1.2771(3) 0.7054(3) 0.0506(9) Uani 1 1 d U . .
C3 C 0.4632(4) 1.2410(3) 0.4585(3) 0.0517(9) Uani 1 1 d U . .
H3 H 0.4462 1.2703 0.4185 0.062 Uiso 1 1 calc R . .
C12 C 0.0510(4) 1.2715(5) 0.5769(4) 0.0789(14) Uani 1 1 d U . .
H12 H 0.0372 1.3029 0.5379 0.095 Uiso 1 1 calc R . .
C16 C -0.1572(5) 1.1202(4) 0.4924(4) 0.0786(14) Uani 1 1 d U . .
C14 C -0.0160(4) 1.1320(5) 0.6253(4) 0.0852(15) Uani 1 1 d U . .
H14 H -0.0750 1.0677 0.6192 0.102 Uiso 1 1 calc R . .
C4 C 0.4209(4) 1.2584(4) 0.5373(3) 0.0558(10) Uani 1 1 d U . .
H4 H 0.3780 1.3013 0.5511 0.067 Uiso 1 1 calc R . .
C37 C 0.2073(6) 0.5133(7) 0.4453(6) 0.134(3) Uani 1 1 d U . .
H37A H 0.1452 0.5140 0.4744 0.161 Uiso 1 1 calc R . .
H37B H 0.2799 0.5566 0.4983 0.161 Uiso 1 1 calc R . .
C40 C -0.1255(3) 0.6147(4) -0.0040(3) 0.0595(11) Uani 1 1 d U . .
H40A H -0.1796 0.6209 0.0336 0.071 Uiso 1 1 calc R . .
H40B H -0.1479 0.5339 -0.0481 0.071 Uiso 1 1 calc R . .
O6 O -0.1659(4) 1.1692(5) 0.4446(3) 0.1049(13) Uani 1 1 d D . .
C41 C -0.1280(4) 0.6752(4) -0.0613(4) 0.0774(14) Uani 1 1 d U . .
H41A H -0.2035 0.6344 -0.1105 0.093 Uiso 1 1 calc R . .
H41B H -0.0708 0.6707 -0.0957 0.093 Uiso 1 1 calc R . .
O5 O -0.2345(3) 1.0398(4) 0.4871(4) 0.1225(16) Uani 1 1 d . . .
C42 C -0.1057(6) 0.7972(6) -0.0038(6) 0.120(2) Uani 1 1 d U . .
H42A H -0.0259 0.8408 0.0383 0.144 Uiso 1 1 calc R . .
H42B H -0.1551 0.8036 0.0381 0.144 Uiso 1 1 calc R . .
C43 C -0.1267(7) 0.8501(7) -0.0661(7) 0.169(3) Uani 1 1 d U . .
H43A H -0.0652 0.8630 -0.0945 0.254 Uiso 1 1 calc R . .
H43B H -0.1291 0.9218 -0.0259 0.254 Uiso 1 1 calc R . .
H43C H -0.1993 0.7989 -0.1174 0.254 Uiso 1 1 calc R . .
C38 C 0.1908(10) 0.3881(10) 0.3851(10) 0.226(4) Uani 1 1 d DU . .
H38A H 0.1595 0.3423 0.4151 0.271 Uiso 1 1 calc R . .
H38B H 0.1425 0.3512 0.3179 0.271 Uiso 1 1 calc R . .
C39 C 0.3134(12) 0.4116(13) 0.3921(12) 0.312(7) Uani 1 1 d DU . .
H39A H 0.3324 0.4295 0.3421 0.468 Uiso 1 1 calc R . .
H39B H 0.3252 0.3450 0.3832 0.468 Uiso 1 1 calc R . .
H39C H 0.3623 0.4754 0.4555 0.468 Uiso 1 1 calc R . .
H6A H -0.135(6) 1.233(4) 0.442(5) 0.13(3) 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'
Co Co 0.3494 0.9721 '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'
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
C24 O4 Co1 147.9(2) . 2_686
C24 O3 Co1 127.1(2) . 1_566
O4 C24 O3 124.1(3) . .
O4 C24 C23 119.0(3) . .
O3 C24 C23 117.0(3) . .
C22 C23 C20 118.7(3) . .
C22 C23 C24 121.0(3) . .
C20 C23 C24 120.3(3) . .
C23 C22 C21 120.8(3) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C19 C20 C23 119.8(3) . .
C19 C20 H20 120.1 . .
C23 C20 H20 120.1 . .
C18 C19 C20 121.2(3) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C18 C21 C22 120.6(3) . .
C18 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C19 C18 C21 119.0(3) . .
C19 C18 C17 120.0(3) . .
C21 C18 C17 121.0(3) . .
N3 C17 C18 112.8(3) . .
N3 C17 H17A 109.0 . .
C18 C17 H17A 109.0 . .
N3 C17 H17B 109.0 . .
C18 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
O4 Co1 O3 103.11(9) 2_686 1_544
O4 Co1 O1 96.77(10) 2_686 .
O3 Co1 O1 158.10(9) 1_544 .
O4 Co1 N2 93.85(10) 2_686 1_665
O3 Co1 N2 95.48(10) 1_544 1_665
O1 Co1 N2 92.22(10) . 1_665
O4 Co1 N1 87.81(9) 2_686 .
O3 Co1 N1 87.07(9) 1_544 .
O1 Co1 N1 84.59(9) . .
N2 Co1 N1 176.56(10) 1_665 .
O4 Co1 O2 153.72(9) 2_686 .
O3 Co1 O2 100.49(9) 1_544 .
O1 Co1 O2 58.31(9) . .
N2 Co1 O2 95.27(9) 1_665 .
N1 Co1 O2 81.97(9) . .
C35 C32 C31 120.8(3) . .
C35 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C25 N1 C27 116.5(3) . .
C25 N1 Co1 120.5(2) . .
C27 N1 Co1 122.8(2) . .
N1 C27 C28 124.0(3) . .
N1 C27 H27 118.0 . .
C28 C27 H27 118.0 . .
N1 C25 C26 123.4(3) . .
N1 C25 H25 118.3 . .
C26 C25 H25 118.3 . .
C48 N2 C46 116.6(3) . .
C48 N2 Co1 120.6(2) . 1_445
C46 N2 Co1 122.3(2) . 1_445
C1 O1 Co1 96.0(2) . .
C1 O2 Co1 83.21(19) . .
C31 O7 C40 119.4(3) . .
C17 N3 C8 110.5(3) . .
C17 N3 C9 112.8(3) . .
C8 N3 C9 111.4(3) . .
C46 C45 C44 120.1(3) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C4 C7 C6 118.4(3) . .
C4 C7 C8 120.0(3) . .
C6 C7 C8 121.6(3) . .
C34 O8 C36 120.0(3) . .
C7 C6 C5 121.0(3) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C25 C26 C29 120.8(3) . .
C25 C26 H26 119.6 . .
C29 C26 H26 119.6 . .
O2 C1 O1 120.1(3) . .
O2 C1 C2 121.7(3) . .
O1 C1 C2 118.1(3) . .
C26 C29 C28 116.0(3) . .
C26 C29 C30 120.1(3) . .
C28 C29 C30 123.8(3) . .
C6 C5 C2 119.9(3) . .
C6 C5 H5 120.1 . .
C2 C5 H5 120.1 . .
C31 C30 C33 119.2(3) . .
C31 C30 C29 121.9(3) . .
C33 C30 C29 118.7(3) . .
C3 C2 C5 119.0(3) . .
C3 C2 C1 119.1(3) . .
C5 C2 C1 121.7(3) . .
O7 C31 C30 117.0(3) . .
O7 C31 C32 123.3(3) . .
C30 C31 C32 119.6(3) . .
C14 C15 C12 120.5(5) . .
C14 C15 C16 120.4(5) . .
C12 C15 C16 119.1(5) . .
N3 C8 C7 113.0(3) . .
N3 C8 H8A 109.0 . .
C7 C8 H8A 109.0 . .
N3 C8 H8B 109.0 . .
C7 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C47 C44 C45 116.0(3) . .
C47 C44 C35 121.1(3) . .
C45 C44 C35 122.9(3) . .
C32 C35 C34 119.0(3) . .
C32 C35 C44 119.1(3) . .
C34 C35 C44 121.8(3) . .
C10 C11 C12 120.9(5) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C44 C47 C48 120.2(3) . .
C44 C47 H47 119.9 . .
C48 C47 H47 119.9 . .
N2 C48 C47 123.6(3) . .
N2 C48 H48 118.2 . .
C47 C48 H48 118.2 . .
O8 C36 C37 108.6(4) . .
O8 C36 H36A 110.0 . .
C37 C36 H36A 110.0 . .
O8 C36 H36B 110.0 . .
C37 C36 H36B 110.0 . .
H36A C36 H36B 108.3 . .
C27 C28 C29 119.4(3) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C10 C13 C14 122.2(5) . .
C10 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
O8 C34 C33 124.0(3) . .
O8 C34 C35 116.2(3) . .
C33 C34 C35 119.7(3) . .
C34 C33 C30 121.5(3) . .
C34 C33 H33 119.3 . .
C30 C33 H33 119.3 . .
N3 C9 C10 111.7(3) . .
N3 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
N3 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
N2 C46 C45 123.4(3) . .
N2 C46 H46 118.3 . .
C45 C46 H46 118.3 . .
C11 C10 C13 117.5(4) . .
C11 C10 C9 121.0(4) . .
C13 C10 C9 121.5(4) . .
C4 C3 C2 120.8(3) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C15 C12 C11 118.5(5) . .
C15 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
O5 C16 O6 125.4(6) . .
O5 C16 C15 119.8(6) . .
O6 C16 C15 114.7(5) . .
C15 C14 C13 120.4(5) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C3 C4 C7 120.8(3) . .
C3 C4 H4 119.6 . .
C7 C4 H4 119.6 . .
C36 C37 C38 112.6(8) . .
C36 C37 H37A 109.1 . .
C38 C37 H37A 109.1 . .
C36 C37 H37B 109.1 . .
C38 C37 H37B 109.1 . .
H37A C37 H37B 107.8 . .
O7 C40 C41 108.3(3) . .
O7 C40 H40A 110.0 . .
C41 C40 H40A 110.0 . .
O7 C40 H40B 110.0 . .
C41 C40 H40B 110.0 . .
H40A C40 H40B 108.4 . .
C16 O6 H6A 145(5) . .
C40 C41 C42 115.8(5) . .
C40 C41 H41A 108.3 . .
C42 C41 H41A 108.3 . .
C40 C41 H41B 108.3 . .
C42 C41 H41B 108.3 . .
H41A C41 H41B 107.4 . .
C41 C42 C43 113.9(6) . .
C41 C42 H42A 108.8 . .
C43 C42 H42A 108.8 . .
C41 C42 H42B 108.8 . .
C43 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C39 C38 C37 98.1(10) . .
C39 C38 H38A 112.1 . .
C37 C38 H38A 112.1 . .
C39 C38 H38B 112.1 . .
C37 C38 H38B 112.1 . .
H38A C38 H38B 109.8 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C24 1.250(3) .
O4 Co1 2.026(2) 2_686
O3 C24 1.268(4) .
O3 Co1 2.036(2) 1_566
C24 C23 1.505(4) .
C23 C22 1.386(4) .
C23 C20 1.395(4) .
C22 C21 1.390(4) .
C22 H22 0.9300 .
C20 C19 1.393(5) .
C20 H20 0.9300 .
C19 C18 1.377(4) .
C19 H19 0.9300 .
C21 C18 1.377(4) .
C21 H21 0.9300 .
C18 C17 1.523(4) .
C17 N3 1.459(4) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
Co1 O4 2.026(2) 2_686
Co1 O3 2.036(2) 1_544
Co1 O1 2.090(2) .
Co1 N2 2.134(2) 1_665
Co1 N1 2.190(3) .
Co1 O2 2.368(2) .
C32 C35 1.392(5) .
C32 C31 1.411(4) .
C32 H32 0.9300 .
N1 C25 1.328(4) .
N1 C27 1.341(4) .
C27 C28 1.376(5) .
C27 H27 0.9300 .
C25 C26 1.378(4) .
C25 H25 0.9300 .
N2 C48 1.329(4) .
N2 C46 1.337(4) .
N2 Co1 2.134(2) 1_445
O1 C1 1.257(4) .
O2 C1 1.265(4) .
O7 C31 1.365(4) .
O7 C40 1.435(5) .
N3 C8 1.463(4) .
N3 C9 1.468(4) .
C45 C46 1.382(5) .
C45 C44 1.392(5) .
C45 H45 0.9300 .
C7 C4 1.383(5) .
C7 C6 1.382(5) .
C7 C8 1.500(4) .
O8 C34 1.361(4) .
O8 C36 1.421(6) .
C6 C5 1.390(4) .
C6 H6 0.9300 .
C26 C29 1.379(5) .
C26 H26 0.9300 .
C1 C2 1.499(4) .
C29 C28 1.404(5) .
C29 C30 1.481(4) .
C5 C2 1.387(4) .
C5 H5 0.9300 .
C30 C31 1.381(5) .
C30 C33 1.401(5) .
C2 C3 1.377(5) .
C15 C14 1.327(7) .
C15 C12 1.386(7) .
C15 C16 1.557(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C44 C47 1.386(5) .
C44 C35 1.482(4) .
C35 C34 1.404(5) .
C11 C10 1.359(6) .
C11 C12 1.426(6) .
C11 H11 0.9300 .
C47 C48 1.383(4) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C36 C37 1.489(7) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C28 H28 0.9300 .
C13 C10 1.379(6) .
C13 C14 1.379(7) .
C13 H13 0.9300 .
C34 C33 1.379(5) .
C33 H33 0.9300 .
C9 C10 1.485(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C46 H46 0.9300 .
C3 C4 1.379(5) .
C3 H3 0.9300 .
C12 H12 0.9300 .
C16 O5 1.201(6) .
C16 O6 1.240(7) .
C14 H14 0.9300 .
C4 H4 0.9300 .
C37 C38 1.544(13) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C40 C41 1.490(5) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
O6 H6A 0.88(2) .
C41 C42 1.479(8) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.513(8) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C38 C39 1.477(13) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
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
Co1 O4 C24 O3 -110.6(4) 2_686 . . .
Co1 O4 C24 C23 68.6(5) 2_686 . . .
Co1 O3 C24 O4 28.0(4) 1_566 . . .
Co1 O3 C24 C23 -151.1(2) 1_566 . . .
O4 C24 C23 C22 175.4(3) . . . .
O3 C24 C23 C22 -5.4(4) . . . .
O4 C24 C23 C20 -6.5(5) . . . .
O3 C24 C23 C20 172.7(3) . . . .
C20 C23 C22 C21 -1.2(5) . . . .
C24 C23 C22 C21 176.9(3) . . . .
C22 C23 C20 C19 1.9(5) . . . .
C24 C23 C20 C19 -176.2(3) . . . .
C23 C20 C19 C18 -1.2(6) . . . .
C23 C22 C21 C18 -0.2(5) . . . .
C20 C19 C18 C21 -0.2(6) . . . .
C20 C19 C18 C17 179.7(3) . . . .
C22 C21 C18 C19 0.9(5) . . . .
C22 C21 C18 C17 -179.0(3) . . . .
C19 C18 C17 N3 -51.2(4) . . . .
C21 C18 C17 N3 128.8(3) . . . .
O4 Co1 N1 C25 135.8(3) 2_686 . . .
O3 Co1 N1 C25 32.6(2) 1_544 . . .
O1 Co1 N1 C25 -127.2(3) . . . .
N2 Co1 N1 C25 -105.3(17) 1_665 . . .
O2 Co1 N1 C25 -68.5(2) . . . .
O4 Co1 N1 C27 -50.4(3) 2_686 . . .
O3 Co1 N1 C27 -153.6(3) 1_544 . . .
O1 Co1 N1 C27 46.6(3) . . . .
N2 Co1 N1 C27 68.5(18) 1_665 . . .
O2 Co1 N1 C27 105.3(3) . . . .
C25 N1 C27 C28 -0.1(5) . . . .
Co1 N1 C27 C28 -174.1(3) . . . .
C27 N1 C25 C26 -0.2(5) . . . .
Co1 N1 C25 C26 173.9(3) . . . .
O4 Co1 O1 C1 162.31(19) 2_686 . . .
O3 Co1 O1 C1 7.1(4) 1_544 . . .
N2 Co1 O1 C1 -103.5(2) 1_665 . . .
N1 Co1 O1 C1 75.17(19) . . . .
O2 Co1 O1 C1 -8.72(18) . . . .
O4 Co1 O2 C1 -11.8(3) 2_686 . . .
O3 Co1 O2 C1 -165.39(18) 1_544 . . .
O1 Co1 O2 C1 8.68(17) . . . .
N2 Co1 O2 C1 98.03(19) 1_665 . . .
N1 Co1 O2 C1 -79.90(19) . . . .
C18 C17 N3 C8 167.6(3) . . . .
C18 C17 N3 C9 -67.0(4) . . . .
C4 C7 C6 C5 -3.5(5) . . . .
C8 C7 C6 C5 172.9(3) . . . .
N1 C25 C26 C29 0.5(6) . . . .
Co1 O2 C1 O1 -14.3(3) . . . .
Co1 O2 C1 C2 162.6(3) . . . .
Co1 O1 C1 O2 16.2(3) . . . .
Co1 O1 C1 C2 -160.8(2) . . . .
C25 C26 C29 C28 -0.5(5) . . . .
C25 C26 C29 C30 179.0(3) . . . .
C7 C6 C5 C2 0.7(5) . . . .
C26 C29 C30 C31 -127.4(4) . . . .
C28 C29 C30 C31 52.1(5) . . . .
C26 C29 C30 C33 48.1(5) . . . .
C28 C29 C30 C33 -132.4(4) . . . .
C6 C5 C2 C3 1.5(5) . . . .
C6 C5 C2 C1 -172.3(3) . . . .
O2 C1 C2 C3 179.1(3) . . . .
O1 C1 C2 C3 -3.9(5) . . . .
O2 C1 C2 C5 -7.1(5) . . . .
O1 C1 C2 C5 169.9(3) . . . .
C40 O7 C31 C30 -179.4(3) . . . .
C40 O7 C31 C32 2.1(5) . . . .
C33 C30 C31 O7 178.9(3) . . . .
C29 C30 C31 O7 -5.7(5) . . . .
C33 C30 C31 C32 -2.6(5) . . . .
C29 C30 C31 C32 172.9(3) . . . .
C35 C32 C31 O7 -179.6(3) . . . .
C35 C32 C31 C30 1.9(5) . . . .
C17 N3 C8 C7 -76.7(4) . . . .
C9 N3 C8 C7 157.1(3) . . . .
C4 C7 C8 N3 -47.5(5) . . . .
C6 C7 C8 N3 136.2(3) . . . .
C46 C45 C44 C47 -2.1(6) . . . .
C46 C45 C44 C35 177.2(4) . . . .
C31 C32 C35 C34 0.7(5) . . . .
C31 C32 C35 C44 -177.9(3) . . . .
C47 C44 C35 C32 45.3(5) . . . .
C45 C44 C35 C32 -134.0(4) . . . .
C47 C44 C35 C34 -133.3(4) . . . .
C45 C44 C35 C34 47.4(6) . . . .
C45 C44 C47 C48 0.8(6) . . . .
C35 C44 C47 C48 -178.6(4) . . . .
C46 N2 C48 C47 -1.4(6) . . . .
Co1 N2 C48 C47 170.7(3) 1_445 . . .
C44 C47 C48 N2 1.0(6) . . . .
C34 O8 C36 C37 177.2(5) . . . .
N1 C27 C28 C29 0.1(6) . . . .
C26 C29 C28 C27 0.2(5) . . . .
C30 C29 C28 C27 -179.3(3) . . . .
C36 O8 C34 C33 3.8(7) . . . .
C36 O8 C34 C35 -178.9(5) . . . .
C32 C35 C34 O8 179.8(3) . . . .
C44 C35 C34 O8 -1.6(6) . . . .
C32 C35 C34 C33 -2.7(6) . . . .
C44 C35 C34 C33 175.9(4) . . . .
O8 C34 C33 C30 179.3(4) . . . .
C35 C34 C33 C30 2.1(6) . . . .
C31 C30 C33 C34 0.6(6) . . . .
C29 C30 C33 C34 -175.0(4) . . . .
C17 N3 C9 C10 164.9(3) . . . .
C8 N3 C9 C10 -70.2(4) . . . .
C48 N2 C46 C45 0.0(6) . . . .
Co1 N2 C46 C45 -172.0(3) 1_445 . . .
C44 C45 C46 N2 1.8(7) . . . .
C12 C11 C10 C13 0.8(7) . . . .
C12 C11 C10 C9 -179.5(4) . . . .
C14 C13 C10 C11 -0.1(7) . . . .
C14 C13 C10 C9 -179.8(4) . . . .
N3 C9 C10 C11 -56.9(5) . . . .
N3 C9 C10 C13 122.8(4) . . . .
C5 C2 C3 C4 -0.8(6) . . . .
C1 C2 C3 C4 173.2(4) . . . .
C14 C15 C12 C11 1.3(8) . . . .
C16 C15 C12 C11 179.6(4) . . . .
C10 C11 C12 C15 -1.4(8) . . . .
C14 C15 C16 O5 1.6(8) . . . .
C12 C15 C16 O5 -176.7(5) . . . .
C14 C15 C16 O6 178.6(5) . . . .
C12 C15 C16 O6 0.3(7) . . . .
C12 C15 C14 C13 -0.6(8) . . . .
C16 C15 C14 C13 -178.9(5) . . . .
C10 C13 C14 C15 0.0(8) . . . .
C2 C3 C4 C7 -2.1(6) . . . .
C6 C7 C4 C3 4.2(6) . . . .
C8 C7 C4 C3 -172.2(4) . . . .
O8 C36 C37 C38 66.1(9) . . . .
C31 O7 C40 C41 179.1(4) . . . .
O7 C40 C41 C42 -64.8(6) . . . .
C40 C41 C42 C43 -171.3(5) . . . .
C36 C37 C38 C39 85.4(11) . . . .
