#------------------------------------------------------------------------------
#$Date: 2017-07-26 05:09:50 +0300 (Wed, 26 Jul 2017) $
#$Revision: 199334 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/38/7043822.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_7043822
loop_
_publ_author_name
'Novitchi, Ghénadie'
'Vela, Sergi'
'Pilet, Guillaume'
'Train, Cyrille'
'Robert, Vincent'
_publ_section_title
;
 Twisting Induces Ferromagnetism in Homometallic Clusters
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02360J
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29.50 H40 Co2 N2 O11.50'
_chemical_formula_sum            'C29.5 H40 Co2 N2 O11.5'
_chemical_formula_weight         724.51
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             10-12-14
_audit_creation_method           CRYSTALS_ver_14.11
_audit_update_record
;
2017-07-19 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.5798(18)
_cell_length_b                   12.053(2)
_cell_length_c                   22.060(5)
_cell_measurement_reflns_used    2483
_cell_measurement_temperature    110
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     3078.9(10)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'XRED (Stoe & Cie 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.124
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16026
_diffrn_reflns_theta_full        25.114
_diffrn_reflns_theta_max         29.546
_diffrn_reflns_theta_min         3.380
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.73
_refine_diff_density_min         -1.04
_refine_ls_abs_structure_details 'Flack (1983), 2914 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1179
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         3314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.0001120
_refine_ls_shift/su_mean         0.0000059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.08 -0.306 1.01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2201
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0763
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                3314
_reflns_number_total             7185
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0681
_oxford_refine_ls_scale          0.4463(13)
_oxford_reflns_number_all        7166
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title II_Co
_cod_data_source_file            c7dt02360j2.cif
_cod_data_source_block           global
_cod_original_cell_volume        3079.0(8)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C29.50 H40 Co2 N2 O11.50'
_cod_database_code               7043822
_iucr_refine_instruction_details_constraints
;
#
# Punched on 04/07/17 at 12:57:59
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 04/07/17 at 12:57:59
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,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_occupancy
_atom_site_adp_type
Co1 Co 0.41538(10) 0.23399(12) 0.51941(6) 0.0268 1.0000 Uani
Co2 Co 0.48055(10) 0.23549(11) 0.37912(6) 0.0253 1.0000 Uani
O1 O 0.4013(6) 0.3878(6) 0.5672(3) 0.0324 1.0000 Uani
C2 C 0.3734(10) 0.4772(10) 0.5456(5) 0.0325 1.0000 Uani
C3 C 0.3434(8) 0.5034(8) 0.4839(5) 0.0263 1.0000 Uani
C4 C 0.3108(8) 0.6163(9) 0.4719(6) 0.0369 1.0000 Uani
C5 C 0.2841(10) 0.6519(9) 0.4145(6) 0.0365 1.0000 Uani
C6 C 0.2491(10) 0.7717(11) 0.4027(6) 0.0523 1.0000 Uani
C7 C 0.2855(8) 0.5754(9) 0.3686(5) 0.0345 1.0000 Uani
C8 C 0.3155(8) 0.4635(8) 0.3780(5) 0.0283 1.0000 Uani
C9 C 0.3494(9) 0.4270(9) 0.4356(5) 0.0290 1.0000 Uani
O10 O 0.3801(5) 0.3224(6) 0.4432(3) 0.0283 1.0000 Uani
C11 C 0.3024(8) 0.3827(9) 0.3275(5) 0.0343 1.0000 Uani
N12 N 0.4144(7) 0.3357(6) 0.3069(4) 0.0266 1.0000 Uani
C13 C 0.4894(9) 0.4208(9) 0.2788(4) 0.0297 1.0000 Uani
C14 C 0.5710(9) 0.3506(10) 0.2394(5) 0.0353 1.0000 Uani
C15 C 0.5056(8) 0.2471(9) 0.2233(4) 0.0351 1.0000 Uani
C16 C 0.3896(7) 0.2587(9) 0.2558(4) 0.0307 1.0000 Uani
C17 C 0.3395(10) 0.1504(8) 0.2811(6) 0.0354 1.0000 Uani
O18 O 0.2723(7) 0.0970(6) 0.2471(4) 0.0461 1.0000 Uani
O19 O 0.3691(6) 0.1254(6) 0.3342(4) 0.0343 1.0000 Uani
O21 O 0.6164(6) 0.1388(6) 0.3421(3) 0.0319 1.0000 Uani
C22 C 0.6387(10) 0.0448(10) 0.3590(5) 0.0355 1.0000 Uani
C23 C 0.5877(9) -0.0186(8) 0.4077(4) 0.0289 1.0000 Uani
C24 C 0.6182(8) -0.1322(9) 0.4089(5) 0.0297 1.0000 Uani
C25 C 0.5732(9) -0.2044(8) 0.4503(5) 0.0329 1.0000 Uani
C26 C 0.6026(10) -0.3260(10) 0.4502(6) 0.0434 1.0000 Uani
C27 C 0.4981(8) -0.1586(8) 0.4936(5) 0.0285 1.0000 Uani
C28 C 0.4644(8) -0.0474(9) 0.4936(5) 0.0351 1.0000 Uani
C29 C 0.5099(9) 0.0245(8) 0.4487(4) 0.0238 1.0000 Uani
O30 O 0.4747(5) 0.1287(5) 0.4489(3) 0.0277 1.0000 Uani
C31 C 0.3738(8) -0.0114(9) 0.5353(5) 0.0308 1.0000 Uani
N32 N 0.4041(6) 0.0839(7) 0.5755(4) 0.0257 1.0000 Uani
C33 C 0.5028(7) 0.0591(8) 0.6146(5) 0.0297 1.0000 Uani
C34 C 0.4958(8) 0.1436(11) 0.6650(5) 0.0431 1.0000 Uani
C35 C 0.3661(9) 0.1709(12) 0.6697(5) 0.0462 1.0000 Uani
C36 C 0.3091(8) 0.1033(9) 0.6187(6) 0.0358 1.0000 Uani
C37 C 0.2119(9) 0.1667(8) 0.5868(5) 0.0294 1.0000 Uani
O38 O 0.2406(5) 0.2278(6) 0.5440(3) 0.0279 1.0000 Uani
O39 O 0.1113(5) 0.1547(6) 0.6081(3) 0.0304 1.0000 Uani
C51 C 0.002(2) 0.0469(18) 0.2936(11) 0.0782 0.7000 Uani
O52 O 0.0948(11) -0.0229(11) 0.3046(6) 0.0636 0.7000 Uani
C61 C 0.0804(14) 0.2599(15) 0.1730(7) 0.0580 0.8000 Uani
O62 O 0.1654(8) 0.2000(8) 0.1522(4) 0.0385 0.8000 Uani
O71 O 0.8164(7) 0.5570(8) 0.0913(6) 0.0724 1.0000 Uani
O81 O 0.5855(5) 0.2556(6) 0.5428(3) 0.0310 1.0000 Uani
H21 H 0.3718 0.5394 0.5730 0.0411 1.0000 Uiso
H41 H 0.3078 0.6680 0.5043 0.0471 1.0000 Uiso
H62 H 0.2553 0.7902 0.3598 0.0771 1.0000 Uiso
H61 H 0.2990 0.8235 0.4249 0.0772 1.0000 Uiso
H63 H 0.1707 0.7860 0.4155 0.0770 1.0000 Uiso
H71 H 0.2664 0.5997 0.3278 0.0452 1.0000 Uiso
H111 H 0.2521 0.3211 0.3404 0.0439 1.0000 Uiso
H112 H 0.2643 0.4195 0.2928 0.0441 1.0000 Uiso
H132 H 0.5319 0.4645 0.3100 0.0383 1.0000 Uiso
H131 H 0.4447 0.4755 0.2542 0.0381 1.0000 Uiso
H141 H 0.6391 0.3297 0.2628 0.0421 1.0000 Uiso
H142 H 0.5942 0.3898 0.2026 0.0419 1.0000 Uiso
H152 H 0.5472 0.1815 0.2373 0.0450 1.0000 Uiso
H151 H 0.4953 0.2412 0.1785 0.0450 1.0000 Uiso
H161 H 0.3310 0.2932 0.2278 0.0391 1.0000 Uiso
H221 H 0.6982 0.0075 0.3360 0.0443 1.0000 Uiso
H241 H 0.6717 -0.1613 0.3797 0.0401 1.0000 Uiso
H262 H 0.6050 -0.3558 0.4911 0.0661 1.0000 Uiso
H261 H 0.6776 -0.3377 0.4316 0.0662 1.0000 Uiso
H263 H 0.5467 -0.3680 0.4269 0.0661 1.0000 Uiso
H271 H 0.4685 -0.2050 0.5254 0.0334 1.0000 Uiso
H311 H 0.3524 -0.0742 0.5600 0.0392 1.0000 Uiso
H312 H 0.3073 0.0107 0.5102 0.0392 1.0000 Uiso
H332 H 0.4966 -0.0182 0.6306 0.0372 1.0000 Uiso
H331 H 0.5759 0.0641 0.5922 0.0369 1.0000 Uiso
H341 H 0.5248 0.1136 0.7037 0.0521 1.0000 Uiso
H342 H 0.5406 0.2095 0.6553 0.0521 1.0000 Uiso
H352 H 0.3352 0.1491 0.7103 0.0590 1.0000 Uiso
H351 H 0.3515 0.2513 0.6655 0.0591 1.0000 Uiso
H361 H 0.2808 0.0328 0.6354 0.0462 1.0000 Uiso
H611 H 0.0391 0.2954 0.1411 0.0715 0.8000 Uiso
H612 H 0.1032 0.3135 0.2021 0.0715 0.8000 Uiso
H613 H 0.0226 0.2117 0.1939 0.0715 0.8000 Uiso
H511 H -0.0670 0.0193 0.3102 0.0816 0.7000 Uiso
H512 H 0.0154 0.1208 0.3105 0.0816 0.7000 Uiso
H513 H -0.0095 0.0586 0.2504 0.0816 0.7000 Uiso
H6 H 0.2007 0.1656 0.1841 0.0472 0.8000 Uiso
H521 H 0.1624 0.0075 0.2858 0.0750 0.7000 Uiso
H713 H 0.8326 0.6053 0.1240 0.0862 1.0000 Uiso
H813 H 0.6335 0.2294 0.5104 0.0376 1.0000 Uiso
H812 H 0.6002 0.3320 0.5498 0.0371 1.0000 Uiso
H712 H 0.8823 0.5139 0.0790 0.0846 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 . Co1 O10 86.4(3) yes
O1 . Co1 O30 154.7(3) yes
O10 . Co1 O30 76.8(3) yes
O1 . Co1 N32 115.6(3) yes
O10 . Co1 N32 152.4(3) yes
O30 . Co1 N32 86.5(3) yes
O1 . Co1 O38 80.2(3) yes
O10 . Co1 O38 92.2(3) yes
O30 . Co1 O38 118.7(3) yes
N32 . Co1 O38 76.6(3) yes
O1 . Co1 O81 80.8(3) yes
O10 . Co1 O81 109.5(3) yes
O30 . Co1 O81 87.1(3) yes
N32 . Co1 O81 91.2(3) yes
O38 . Co1 O81 150.0(2) yes
O39 2_556 Co2 O10 89.7(3) yes
O39 2_556 Co2 N12 90.2(3) yes
O10 . Co2 N12 91.2(3) yes
O39 2_556 Co2 O19 159.4(3) yes
O10 . Co2 O19 106.9(3) yes
N12 . Co2 O19 77.6(3) yes
O39 2_556 Co2 O21 81.9(3) yes
O10 . Co2 O21 160.0(3) yes
N12 . Co2 O21 106.8(3) yes
O19 . Co2 O21 85.8(3) yes
O39 2_556 Co2 O30 109.7(3) yes
O10 . Co2 O30 77.6(3) yes
N12 . Co2 O30 156.9(3) yes
O19 . Co2 O30 86.3(3) yes
O21 . Co2 O30 88.2(3) yes
Co1 . O1 C2 126.3(7) yes
O1 . C2 C3 128.8(10) yes
O1 . C2 H21 116.5 no
C3 . C2 H21 114.7 no
C2 . C3 C4 116.5(10) yes
C2 . C3 C9 124.0(10) yes
C4 . C3 C9 119.5(10) yes
C3 . C4 C5 121.7(10) yes
C3 . C4 H41 119.6 no
C5 . C4 H41 118.7 no
C4 . C5 C6 121.0(11) yes
C4 . C5 C7 118.0(10) yes
C6 . C5 C7 121.0(11) yes
C5 . C6 H62 111.3 no
C5 . C6 H61 111.2 no
H62 . C6 H61 107.0 no
C5 . C6 H63 111.7 no
H62 . C6 H63 108.2 no
H61 . C6 H63 107.1 no
C5 . C7 C8 122.5(11) yes
C5 . C7 H71 118.7 no
C8 . C7 H71 118.8 no
C7 . C8 C9 120.3(10) yes
C7 . C8 C11 119.4(10) yes
C9 . C8 C11 120.2(9) yes
C3 . C9 C8 117.8(10) yes
C3 . C9 O10 122.8(10) yes
C8 . C9 O10 119.3(10) yes
Co2 . O10 Co1 100.5(3) yes
Co2 . O10 C9 122.5(6) yes
Co1 . O10 C9 131.3(7) yes
C8 . C11 N12 113.0(8) yes
C8 . C11 H111 109.7 no
N12 . C11 H111 108.5 no
C8 . C11 H112 109.3 no
N12 . C11 H112 108.9 no
H111 . C11 H112 107.3 no
Co2 . N12 C11 107.4(6) yes
Co2 . N12 C13 119.5(6) yes
C11 . N12 C13 112.1(8) yes
Co2 . N12 C16 106.3(6) yes
C11 . N12 C16 107.5(8) yes
C13 . N12 C16 103.2(7) yes
N12 . C13 C14 102.5(8) yes
N12 . C13 H132 111.5 no
C14 . C13 H132 112.2 no
N12 . C13 H131 112.4 no
C14 . C13 H131 112.1 no
H132 . C13 H131 106.3 no
C13 . C14 C15 106.3(8) yes
C13 . C14 H141 109.9 no
C15 . C14 H141 108.6 no
C13 . C14 H142 111.8 no
C15 . C14 H142 110.1 no
H141 . C14 H142 110.0 no
C14 . C15 C16 104.8(9) yes
C14 . C15 H152 110.4 no
C16 . C15 H152 111.0 no
C14 . C15 H151 110.7 no
C16 . C15 H151 111.5 no
H152 . C15 H151 108.5 no
C15 . C16 N12 104.1(7) yes
C15 . C16 C17 115.2(9) yes
N12 . C16 C17 109.2(8) yes
C15 . C16 H161 110.0 no
N12 . C16 H161 109.6 no
C17 . C16 H161 108.7 no
C16 . C17 O18 116.9(10) yes
C16 . C17 O19 116.1(9) yes
O18 . C17 O19 126.9(10) yes
Co2 . O19 C17 117.1(7) yes
Co2 . O21 C22 123.3(7) yes
O21 . C22 C23 129.1(10) yes
O21 . C22 H221 115.0 no
C23 . C22 H221 115.8 no
C22 . C23 C24 115.1(10) yes
C22 . C23 C29 123.8(10) yes
C24 . C23 C29 121.0(10) yes
C23 . C24 C25 122.3(10) yes
C23 . C24 H241 120.1 no
C25 . C24 H241 117.6 no
C24 . C25 C26 122.2(11) yes
C24 . C25 C27 116.2(9) yes
C26 . C25 C27 121.6(10) yes
C25 . C26 H262 111.4 no
C25 . C26 H261 110.2 no
H262 . C26 H261 108.1 no
C25 . C26 H263 111.0 no
H262 . C26 H263 108.7 no
H261 . C26 H263 107.3 no
C25 . C27 C28 123.4(10) yes
C25 . C27 H271 119.3 no
C28 . C27 H271 117.4 no
C27 . C28 C29 119.0(10) yes
C27 . C28 C31 119.0(10) yes
C29 . C28 C31 121.6(9) yes
C28 . C29 C23 118.1(9) yes
C28 . C29 O30 117.7(9) yes
C23 . C29 O30 124.2(9) yes
Co1 . O30 Co2 101.0(3) yes
Co1 . O30 C29 132.2(6) yes
Co2 . O30 C29 126.6(6) yes
C28 . C31 N32 115.7(8) yes
C28 . C31 H311 107.9 no
N32 . C31 H311 109.1 no
C28 . C31 H312 106.8 no
N32 . C31 H312 108.0 no
H311 . C31 H312 109.2 no
Co1 . N32 C31 108.3(6) yes
Co1 . N32 C33 117.0(6) yes
C31 . N32 C33 112.1(8) yes
Co1 . N32 C36 106.1(6) yes
C31 . N32 C36 109.3(8) yes
C33 . N32 C36 103.5(8) yes
N32 . C33 C34 104.8(7) yes
N32 . C33 H332 110.0 no
C34 . C33 H332 111.4 no
N32 . C33 H331 111.4 no
C34 . C33 H331 112.0 no
H332 . C33 H331 107.2 no
C33 . C34 C35 104.2(8) yes
C33 . C34 H341 111.9 no
C35 . C34 H341 110.7 no
C33 . C34 H342 111.1 no
C35 . C34 H342 111.1 no
H341 . C34 H342 108.0 no
C34 . C35 C36 104.9(9) yes
C34 . C35 H352 110.5 no
C36 . C35 H352 111.3 no
C34 . C35 H351 111.7 no
C36 . C35 H351 112.3 no
H352 . C35 H351 106.2 no
C35 . C36 N32 103.7(8) yes
C35 . C36 C37 112.8(9) yes
N32 . C36 C37 109.3(9) yes
C35 . C36 H361 109.0 no
N32 . C36 H361 110.8 no
C37 . C36 H361 111.0 no
C36 . C37 O38 116.6(9) yes
C36 . C37 O39 116.8(9) yes
O38 . C37 O39 126.6(9) yes
Co1 . O38 C37 118.4(6) yes
Co2 2_456 O39 C37 131.6(6) yes
O52 . C51 H511 112.0 no
O52 . C51 H512 111.3 no
H511 . C51 H512 107.8 no
O52 . C51 H513 111.6 no
H511 . C51 H513 108.4 no
H512 . C51 H513 105.4 no
C51 . O52 H521 109.0 no
O62 . C61 H611 111.6 no
O62 . C61 H612 114.0 no
H611 . C61 H612 109.4 no
O62 . C61 H613 110.3 no
H611 . C61 H613 105.4 no
H612 . C61 H613 105.6 no
C61 . O62 H6 108.5 no
H713 . O71 H712 113.0 no
Co1 . O81 H813 109.2 no
Co1 . O81 H812 109.6 no
H813 . O81 H812 109.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 . 2.139(7) yes
Co1 O10 . 2.032(7) yes
Co1 O30 . 2.121(7) yes
Co1 N32 . 2.195(9) yes
Co1 O38 . 2.097(6) yes
Co1 O81 . 2.052(6) yes
Co2 O39 2_556 2.031(6) yes
Co2 O10 . 2.110(7) yes
Co2 N12 . 2.141(8) yes
Co2 O19 . 2.099(7) yes
Co2 O21 . 2.121(7) yes
Co2 O30 . 2.007(7) yes
O1 C2 . 1.222(13) yes
C2 C3 . 1.439(15) yes
C2 H21 . 0.964 no
C3 C4 . 1.437(14) yes
C3 C9 . 1.410(15) yes
C4 C5 . 1.372(16) yes
C4 H41 . 0.948 no
C5 C6 . 1.522(17) yes
C5 C7 . 1.370(16) yes
C6 H62 . 0.977 no
C6 H61 . 0.982 no
C6 H63 . 0.965 no
C7 C8 . 1.409(14) yes
C7 H71 . 0.971 no
C8 C9 . 1.401(15) yes
C8 C11 . 1.488(15) yes
C9 O10 . 1.320(12) yes
C11 N12 . 1.486(12) yes
C11 H111 . 0.985 no
C11 H112 . 0.989 no
N12 C13 . 1.480(13) yes
N12 C16 . 1.487(13) yes
C13 C14 . 1.537(14) yes
C13 H132 . 0.996 no
C13 H131 . 0.999 no
C14 C15 . 1.502(15) yes
C14 H141 . 0.976 no
C14 H142 . 0.978 no
C15 C16 . 1.530(13) yes
C15 H152 . 0.976 no
C15 H151 . 0.996 no
C16 C17 . 1.533(15) yes
C16 H161 . 1.007 no
C17 O18 . 1.258(13) yes
C17 O19 . 1.258(14) yes
O21 C22 . 1.221(13) yes
C22 C23 . 1.445(15) yes
C22 H221 . 0.966 no
C23 C24 . 1.415(14) yes
C23 C29 . 1.379(14) yes
C24 C25 . 1.365(15) yes
C24 H241 . 0.960 no
C25 C26 . 1.505(14) yes
C25 C27 . 1.404(15) yes
C26 H262 . 0.971 no
C26 H261 . 0.971 no
C26 H263 . 0.969 no
C27 C28 . 1.395(14) yes
C27 H271 . 0.961 no
C28 C29 . 1.417(15) yes
C28 C31 . 1.462(15) yes
C29 O30 . 1.321(11) yes
C31 N32 . 1.492(13) yes
C31 H311 . 0.965 no
C31 H312 . 0.985 no
N32 C33 . 1.464(12) yes
N32 C36 . 1.474(13) yes
C33 C34 . 1.510(15) yes
C33 H332 . 0.999 no
C33 H331 . 0.982 no
C34 C35 . 1.541(14) yes
C34 H341 . 0.986 no
C34 H342 . 0.974 no
C35 C36 . 1.538(16) yes
C35 H352 . 1.001 no
C35 H351 . 0.988 no
C36 C37 . 1.531(14) yes
C36 H361 . 0.983 no
C37 O38 . 1.244(12) yes
C37 O39 . 1.264(12) yes
C51 O52 . 1.38(3) yes
C51 H511 . 0.941 no
C51 H512 . 0.978 no
C51 H513 . 0.972 no
O52 H521 . 0.959 no
C61 O62 . 1.304(18) yes
C61 H611 . 0.952 no
C61 H612 . 0.948 no
C61 H613 . 0.998 no
O62 H6 . 0.915 no
O71 H713 . 0.945 no
O71 H712 . 0.963 no
O81 H813 . 0.958 no
O81 H812 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 H152 O21 . 128.3 0.976 2.500 3.197(16) yes
C31 H311 O62 4_555 160.0 0.965 2.545 3.468(16) yes
O62 H6 O18 . 179.4 0.915 1.817 2.732(16) yes
O52 H521 O18 . 166.2 0.959 1.873 2.814(16) yes
O81 H813 O38 2_556 143.3 0.958 1.801 2.632(16) yes
O81 H812 O71 4_665 149.1 0.950 1.887 2.746(16) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-1 3 6 x
0 2 8 x
1 2 9 x
