#------------------------------------------------------------------------------
#$Date: 2022-06-27 11:31:20 +0300 (Mon, 27 Jun 2022) $
#$Revision: 276277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/55/8105525.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_8105525
loop_
_publ_author_name
'Ren, Zong-Li'
'Mu, Hao-Ran'
'An, Xiao-Xin'
'Peng, Yun-Dong'
'Dong, Wen-Kui'
_publ_section_title
;
 Synthesis and crystal structure of bis(\m2-acetato-\k2
 O:O′)--bis(μ2--(8-(2-oxidophenyl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl)naphthalen-2-olato-κ6
 O:O,N,N′,O′:O′)tricobalt(II), C44H38Co3N4O12
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              15
_journal_page_last               17
_journal_paper_doi               10.1515/ncrs-2017-0394
_journal_volume                  234
_journal_year                    2018
_chemical_formula_moiety         'C44 H38 Co3 N4 O12'
_chemical_formula_sum            'C44 H38 Co3 N4 O12'
_chemical_formula_weight         991.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.916(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1982(8)
_cell_length_b                   14.1334(7)
_cell_length_c                   18.7433(11)
_cell_measurement_reflns_used    1466
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      24.4710
_cell_measurement_theta_min      3.8340
_cell_volume                     4082.9(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -89.00  -58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  178.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega   42.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega   14.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   57.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega    8.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   48.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000  120.0000 36
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0199200000
_diffrn_orient_matrix_UB_12      0.0447643000
_diffrn_orient_matrix_UB_13      -0.0004390000
_diffrn_orient_matrix_UB_21      0.0143707000
_diffrn_orient_matrix_UB_22      0.0007109000
_diffrn_orient_matrix_UB_23      0.0397513000
_diffrn_orient_matrix_UB_31      0.0389388000
_diffrn_orient_matrix_UB_32      0.0226978000
_diffrn_orient_matrix_UB_33      -0.0004101000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8736
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.30
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0639
_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)+(0.0483P)²+6.7546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                2647
_reflns_number_total             4011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0394_suppl.cif
_cod_data_source_block           w75
_cod_database_code               8105525
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_olex2_date_sample_data_collection 2017-09-28
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.80705(4) 0.54422(5) 0.72795(4) 0.0333(2) Uani 1 d . . 1 . . .
Co2 Co 1.0000 0.55716(7) 0.7500 0.0285(3) Uani 1 d . . 2 S T P
O1 O 0.8915(2) 0.6495(2) 0.71277(19) 0.0320(8) Uani 1 d . . 1 . . .
O2 O 0.6248(2) 0.5924(3) 0.6443(2) 0.0449(10) Uani 1 d . . 1 . . .
O3 O 0.6503(3) 0.4233(3) 0.7370(3) 0.0596(13) Uani 1 d . . 1 . . .
O4 O 0.8958(2) 0.4615(2) 0.7107(2) 0.0342(8) Uani 1 d . . 1 . . .
O5 O 0.8416(2) 0.5734(3) 0.8367(2) 0.0444(10) Uani 1 d . . 1 . . .
O6 O 0.9841(2) 0.5629(2) 0.85507(19) 0.0350(9) Uani 1 d . . 1 . . .
N1 N 0.7113(3) 0.6306(3) 0.6691(2) 0.0363(11) Uani 1 d . . 1 . . .
N2 N 0.7294(3) 0.4239(4) 0.7188(3) 0.0449(12) Uani 1 d . . 1 . . .
C1 C 0.8771(3) 0.7209(3) 0.6664(3) 0.0298(12) Uani 1 d . . 1 . . .
C1AA C 0.9201(4) 0.5826(4) 0.8764(3) 0.0363(13) Uani 1 d . . 1 . . .
C2 C 0.9495(3) 0.7706(3) 0.6558(3) 0.0333(12) Uani 1 d . . 1 . . .
H2 H 1.0053 0.7506 0.6819 0.040 Uiso 1 calc . . 1 R . .
C3 C 0.9396(4) 0.8460(4) 0.6089(3) 0.0378(13) Uani 1 d . . 1 . . .
H3 H 0.9886 0.8766 0.6043 0.045 Uiso 1 calc . . 1 R . .
C4 C 0.8557(4) 0.8790(4) 0.5668(3) 0.0370(13) Uani 1 d . . 1 . . .
C5 C 0.8475(5) 0.9566(4) 0.5187(3) 0.0560(17) Uani 1 d . . 1 . . .
H5 H 0.8971 0.9859 0.5141 0.067 Uiso 1 calc . . 1 R . .
C6 C 0.7668(5) 0.9900(5) 0.4779(4) 0.0592(18) Uani 1 d . . 1 . . .
H6 H 0.7615 1.0417 0.4462 0.071 Uiso 1 calc . . 1 R . .
C7 C 0.6925(5) 0.9446(5) 0.4852(4) 0.0643(19) Uani 1 d . . 1 . . .
H7 H 0.6377 0.9653 0.4569 0.077 Uiso 1 calc . . 1 R . .
C8 C 0.7001(4) 0.8702(4) 0.5336(3) 0.0515(16) Uani 1 d . . 1 . . .
H8 H 0.6500 0.8429 0.5387 0.062 Uiso 1 calc . . 1 R . .
C9 C 0.7816(3) 0.8331(4) 0.5762(3) 0.0345(13) Uani 1 d . . 1 . . .
C10 C 0.7917(3) 0.7525(3) 0.6257(3) 0.0314(12) Uani 1 d . . 1 . . .
C11 C 0.7168(3) 0.7023(4) 0.6276(3) 0.0347(13) Uani 1 d . . 1 . . .
H11 H 0.6645 0.7237 0.5948 0.042 Uiso 1 calc . . 1 R . .
C12 C 0.5900(4) 0.5809(5) 0.7051(4) 0.0530(17) Uani 1 d . . 1 . . .
H12A H 0.5302 0.5605 0.6847 0.064 Uiso 1 calc . . 1 R . .
H12B H 0.5896 0.6423 0.7281 0.064 Uiso 1 calc . . 1 R . .
C13 C 0.6361(4) 0.5127(5) 0.7654(4) 0.0542(17) Uani 1 d . . 1 . . .
H13A H 0.6916 0.5395 0.7938 0.065 Uiso 1 calc . . 1 R . .
H13B H 0.6022 0.5040 0.7994 0.065 Uiso 1 calc . . 1 R . .
C14 C 0.7415(4) 0.3444(4) 0.6930(4) 0.0508(17) Uani 1 d . . 1 . . .
H14 H 0.6997 0.2981 0.6897 0.061 Uiso 1 calc . . 1 R . .
C15 C 0.8152(4) 0.3192(4) 0.6681(3) 0.0436(15) Uani 1 d . . 1 . . .
C16 C 0.8105(4) 0.2319(4) 0.6312(4) 0.0604(19) Uani 1 d . . 1 . . .
H16 H 0.7622 0.1935 0.6253 0.073 Uiso 1 calc . . 1 R . .
C17 C 0.8756(5) 0.2020(5) 0.6038(4) 0.064(2) Uani 1 d . . 1 . . .
H17 H 0.8705 0.1451 0.5778 0.077 Uiso 1 calc . . 1 R . .
C18 C 0.9478(5) 0.2568(4) 0.6150(3) 0.0531(17) Uani 1 d . . 1 . . .
H18 H 0.9927 0.2357 0.5978 0.064 Uiso 1 calc . . 1 R . .
C19 C 0.9558(4) 0.3436(4) 0.6518(3) 0.0406(14) Uani 1 d . . 1 . . .
H19 H 1.0059 0.3795 0.6593 0.049 Uiso 1 calc . . 1 R . .
C20 C 0.8883(3) 0.3770(3) 0.6775(3) 0.0324(12) Uani 1 d . . 1 . . .
C35 C 0.9373(4) 0.6194(5) 0.9549(3) 0.0596(18) Uani 1 d . . 1 . . .
H35A H 0.9470 0.6864 0.9556 0.089 Uiso 1 calc . . 1 GR . .
H35B H 0.9878 0.5888 0.9876 0.089 Uiso 1 calc . . 1 GR . .
H35C H 0.8882 0.6064 0.9718 0.089 Uiso 1 calc . . 1 GR . .
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
O4 Co1 O1 81.87(13) . .
O4 Co1 O5 107.78(15) . .
O4 Co1 N1 138.80(17) . .
O4 Co1 N2 87.37(17) . .
O5 Co1 O1 90.13(15) . .
O5 Co1 N1 111.28(17) . .
O5 Co1 N2 103.03(18) . .
N1 Co1 O1 85.40(15) . .
N1 Co1 N2 96.11(18) . .
N2 Co1 O1 165.08(17) . .
O1 Co2 O1 104.31(18) 2_756 .
O4 Co2 O1 77.70(13) 2_756 2_756
O4 Co2 O1 77.70(13) . .
O4 Co2 O1 177.30(13) 2_756 .
O4 Co2 O1 177.30(13) . 2_756
O4 Co2 O4 100.35(19) . 2_756
O6 Co2 O1 89.76(13) . 2_756
O6 Co2 O1 89.76(13) 2_756 .
O6 Co2 O1 87.48(13) 2_756 2_756
O6 Co2 O1 87.47(13) . .
O6 Co2 O4 90.74(13) . 2_756
O6 Co2 O4 90.74(13) 2_756 .
O6 Co2 O4 92.15(13) . .
O6 Co2 O4 92.15(13) 2_756 2_756
O6 Co2 O6 175.49(19) 2_756 .
Co1 O1 Co2 91.60(13) . .
C1 O1 Co1 130.4(3) . .
C1 O1 Co2 130.8(3) . .
C12 O2 N1 111.7(4) . .
C13 O3 N2 110.3(4) . .
Co1 O4 Co2 96.24(14) . .
C20 O4 Co1 130.3(3) . .
C20 O4 Co2 133.2(3) . .
C1AA O5 Co1 122.7(3) . .
C1AA O6 Co2 132.2(4) . .
O2 N1 Co1 117.2(3) . .
C11 N1 Co1 128.3(4) . .
C11 N1 O2 109.9(4) . .
O3 N2 Co1 123.2(4) . .
C14 N2 Co1 126.6(4) . .
C14 N2 O3 110.1(5) . .
O1 C1 C2 119.0(4) . .
O1 C1 C10 122.8(4) . .
C2 C1 C10 118.1(5) . .
O5 C1AA C35 117.4(5) . .
O6 C1AA O5 124.7(5) . .
O6 C1AA C35 117.8(5) . .
C1 C2 H2 118.8 . .
C3 C2 C1 122.4(5) . .
C3 C2 H2 118.8 . .
C2 C3 H3 119.4 . .
C2 C3 C4 121.1(5) . .
C4 C3 H3 119.4 . .
C5 C4 C3 119.9(6) . .
C5 C4 C9 121.4(6) . .
C9 C4 C3 118.8(5) . .
C4 C5 H5 119.7 . .
C6 C5 C4 120.7(7) . .
C6 C5 H5 119.7 . .
C5 C6 H6 120.5 . .
C5 C6 C7 119.0(6) . .
C7 C6 H6 120.5 . .
C6 C7 H7 119.7 . .
C8 C7 C6 120.6(7) . .
C8 C7 H7 119.7 . .
C7 C8 H8 118.8 . .
C7 C8 C9 122.4(6) . .
C9 C8 H8 118.8 . .
C4 C9 C10 120.4(5) . .
C8 C9 C4 116.0(5) . .
C8 C9 C10 123.7(5) . .
C1 C10 C9 119.2(5) . .
C11 C10 C1 121.8(5) . .
C11 C10 C9 118.9(5) . .
N1 C11 C10 128.6(5) . .
N1 C11 H11 115.7 . .
C10 C11 H11 115.7 . .
O2 C12 H12A 108.1 . .
O2 C12 H12B 108.1 . .
O2 C12 C13 116.6(5) . .
H12A C12 H12B 107.3 . .
C13 C12 H12A 108.1 . .
C13 C12 H12B 108.1 . .
O3 C13 C12 113.0(6) . .
O3 C13 H13A 109.0 . .
O3 C13 H13B 109.0 . .
C12 C13 H13A 109.0 . .
C12 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
N2 C14 H14 117.3 . .
N2 C14 C15 125.5(5) . .
C15 C14 H14 117.3 . .
C16 C15 C14 116.6(6) . .
C16 C15 C20 119.4(6) . .
C20 C15 C14 124.1(5) . .
C15 C16 H16 119.3 . .
C17 C16 C15 121.5(6) . .
C17 C16 H16 119.3 . .
C16 C17 H17 120.4 . .
C18 C17 C16 119.2(6) . .
C18 C17 H17 120.4 . .
C17 C18 H18 119.3 . .
C17 C18 C19 121.4(6) . .
C19 C18 H18 119.3 . .
C18 C19 H19 119.9 . .
C18 C19 C20 120.2(6) . .
C20 C19 H19 119.9 . .
O4 C20 C15 122.2(5) . .
O4 C20 C19 119.5(5) . .
C19 C20 C15 118.4(5) . .
C1AA C35 H35A 109.5 . .
C1AA C35 H35B 109.5 . .
C1AA C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.099(3) .
Co1 O4 1.955(3) .
Co1 O5 1.984(4) .
Co1 N1 2.015(4) .
Co1 N2 2.091(5) .
Co2 O1 2.127(3) 2_756
Co2 O1 2.127(3) .
Co2 O4 2.111(3) .
Co2 O4 2.111(3) 2_756
Co2 O6 2.065(3) 2_756
Co2 O6 2.065(3) .
O1 C1 1.306(6) .
O2 N1 1.440(5) .
O2 C12 1.427(6) .
O3 N2 1.423(6) .
O3 C13 1.417(7) .
O4 C20 1.334(6) .
O5 C1AA 1.267(6) .
O6 C1AA 1.252(6) .
N1 C11 1.296(6) .
N2 C14 1.261(7) .
C1 C2 1.433(7) .
C1 C10 1.430(7) .
C1AA C35 1.504(8) .
C2 H2 0.9300 .
C2 C3 1.359(7) .
C3 H3 0.9300 .
C3 C4 1.424(7) .
C4 C5 1.400(7) .
C4 C9 1.422(7) .
C5 H5 0.9300 .
C5 C6 1.380(9) .
C6 H6 0.9300 .
C6 C7 1.406(9) .
C7 H7 0.9300 .
C7 C8 1.369(8) .
C8 H8 0.9300 .
C8 C9 1.416(8) .
C9 C10 1.447(7) .
C10 C11 1.415(7) .
C11 H11 0.9300 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.499(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14 0.9300 .
C14 C15 1.455(8) .
C15 C16 1.404(8) .
C15 C20 1.404(7) .
C16 H16 0.9300 .
C16 C17 1.375(9) .
C17 H17 0.9300 .
C17 C18 1.364(9) .
C18 H18 0.9300 .
C18 C19 1.394(7) .
C19 H19 0.9300 .
C19 C20 1.406(7) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 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 O1 C1 C2 -166.5(3) . . . .
Co1 O1 C1 C10 13.9(7) . . . .
Co1 O4 C20 C15 -19.6(7) . . . .
Co1 O4 C20 C19 161.2(4) . . . .
Co1 O5 C1AA O6 -9.6(8) . . . .
Co1 O5 C1AA C35 170.8(4) . . . .
Co1 N1 C11 C10 -15.9(8) . . . .
Co1 N2 C14 C15 3.6(9) . . . .
Co2 O1 C1 C2 -25.1(7) . . . .
Co2 O1 C1 C10 155.4(3) . . . .
Co2 O4 C20 C15 168.7(4) . . . .
Co2 O4 C20 C19 -10.6(7) . . . .
Co2 O6 C1AA O5 25.3(8) . . . .
Co2 O6 C1AA C35 -155.0(4) . . . .
O1 Co1 O4 Co2 27.12(14) . . . .
O1 Co1 O4 C20 -146.8(4) . . . .
O1 Co1 O5 C1AA -47.2(4) . . . .
O1 Co1 N1 O2 169.0(3) . . . .
O1 Co1 N1 C11 15.8(5) . . . .
O1 Co1 N2 O3 -146.2(5) . . . .
O1 Co1 N2 C14 29.2(10) . . . .
O1 Co2 O1 Co1 -156.88(16) 2_756 . . .
O1 Co2 O1 C1 51.5(4) 2_756 . . .
O1 Co2 O4 Co1 -165(3) 2_756 . . .
O1 Co2 O4 Co1 -27.12(14) . . . .
O1 Co2 O4 C20 146.6(4) . . . .
O1 Co2 O4 C20 8(3) 2_756 . . .
O1 Co2 O6 C1AA 22.5(5) . . . .
O1 Co2 O6 C1AA 126.8(5) 2_756 . . .
O1 C1 C2 C3 -179.5(5) . . . .
O1 C1 C10 C9 179.1(4) . . . .
O1 C1 C10 C11 -6.2(7) . . . .
O2 N1 C11 C10 -170.7(5) . . . .
O2 C12 C13 O3 -50.5(7) . . . .
O3 N2 C14 C15 179.6(5) . . . .
O4 Co1 O1 Co2 -26.74(14) . . . .
O4 Co1 O1 C1 125.1(4) . . . .
O4 Co1 O5 C1AA 34.3(4) . . . .
O4 Co1 N1 O2 96.9(4) . . . .
O4 Co1 N1 C11 -56.3(6) . . . .
O4 Co1 N2 O3 170.0(4) . . . .
O4 Co1 N2 C14 -14.5(5) . . . .
O4 Co2 O1 Co1 -19(3) 2_756 . . .
O4 Co2 O1 Co1 24.98(13) . . . .
O4 Co2 O1 C1 -126.6(4) . . . .
O4 Co2 O1 C1 -171(3) 2_756 . . .
O4 Co2 O4 Co1 150.97(19) 2_756 . . .
O4 Co2 O4 C20 -35.4(4) 2_756 . . .
O4 Co2 O6 C1AA -155.5(5) 2_756 . . .
O4 Co2 O6 C1AA -55.1(5) . . . .
O5 Co1 O1 Co2 81.20(14) . . . .
O5 Co1 O1 C1 -127.0(4) . . . .
O5 Co1 O4 Co2 -60.39(18) . . . .
O5 Co1 O4 C20 125.7(4) . . . .
O5 Co1 N1 O2 -102.7(3) . . . .
O5 Co1 N1 C11 104.1(5) . . . .
O5 Co1 N2 O3 62.4(4) . . . .
O5 Co1 N2 C14 -122.2(5) . . . .
O6 Co2 O1 Co1 115.79(14) 2_756 . . .
O6 Co2 O1 Co1 -67.77(14) . . . .
O6 Co2 O1 C1 140.6(4) . . . .
O6 Co2 O1 C1 -35.8(4) 2_756 . . .
O6 Co2 O4 Co1 59.83(15) . . . .
O6 Co2 O4 Co1 -116.71(15) 2_756 . . .
O6 Co2 O4 C20 57.0(4) 2_756 . . .
O6 Co2 O4 C20 -126.5(4) . . . .
O6 Co2 O6 C1AA 74.7(5) 2_756 . . .
N1 Co1 O1 Co2 -167.46(16) . . . .
N1 Co1 O1 C1 -15.6(4) . . . .
N1 Co1 O4 Co2 100.5(2) . . . .
N1 Co1 O4 C20 -73.5(5) . . . .
N1 Co1 O5 C1AA -132.3(4) . . . .
N1 Co1 N2 O3 -51.2(4) . . . .
N1 Co1 N2 C14 124.3(5) . . . .
N1 O2 C12 C13 -63.1(7) . . . .
N2 Co1 O1 Co2 -71.0(6) . . . .
N2 Co1 O1 C1 80.9(7) . . . .
N2 Co1 O4 Co2 -163.23(18) . . . .
N2 Co1 O4 C20 22.8(4) . . . .
N2 Co1 O5 C1AA 125.7(4) . . . .
N2 Co1 N1 O2 3.9(4) . . . .
N2 Co1 N1 C11 -149.3(5) . . . .
N2 O3 C13 C12 87.2(6) . . . .
N2 C14 C15 C16 -171.1(6) . . . .
N2 C14 C15 C20 7.7(10) . . . .
C1 C2 C3 C4 -0.8(8) . . . .
C1 C10 C11 N1 7.5(8) . . . .
C2 C1 C10 C9 -0.4(7) . . . .
C2 C1 C10 C11 174.2(5) . . . .
C2 C3 C4 C5 -179.7(5) . . . .
C2 C3 C4 C9 1.8(7) . . . .
C3 C4 C5 C6 -179.4(5) . . . .
C3 C4 C9 C8 179.1(5) . . . .
C3 C4 C9 C10 -2.1(7) . . . .
C4 C5 C6 C7 -0.3(9) . . . .
C4 C9 C10 C1 1.5(7) . . . .
C4 C9 C10 C11 -173.3(5) . . . .
C5 C4 C9 C8 0.6(8) . . . .
C5 C4 C9 C10 179.4(5) . . . .
C5 C6 C7 C8 2.0(10) . . . .
C6 C7 C8 C9 -2.4(10) . . . .
C7 C8 C9 C4 1.1(8) . . . .
C7 C8 C9 C10 -177.7(5) . . . .
C8 C9 C10 C1 -179.8(5) . . . .
C8 C9 C10 C11 5.4(8) . . . .
C9 C4 C5 C6 -0.9(9) . . . .
C9 C10 C11 N1 -177.9(5) . . . .
C10 C1 C2 C3 0.1(7) . . . .
C12 O2 N1 Co1 72.5(5) . . . .
C12 O2 N1 C11 -129.7(5) . . . .
C13 O3 N2 Co1 -3.4(6) . . . .
C13 O3 N2 C14 -179.5(5) . . . .
C14 C15 C16 C17 178.5(6) . . . .
C14 C15 C20 O4 -0.2(9) . . . .
C14 C15 C20 C19 179.1(5) . . . .
C15 C16 C17 C18 2.5(11) . . . .
C16 C15 C20 O4 178.6(5) . . . .
C16 C15 C20 C19 -2.1(8) . . . .
C16 C17 C18 C19 -2.0(10) . . . .
C17 C18 C19 C20 -0.6(9) . . . .
C18 C19 C20 O4 -178.1(5) . . . .
C18 C19 C20 C15 2.7(8) . . . .
C20 C15 C16 C17 -0.4(10) . . . .
