#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/10/4001055.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_4001055
loop_
_publ_author_name
'Powell, Anthony V.'
'Leyva-Bailen, Patricia'
'Vaqueiro, Paz'
'Sanchez, Rodolfo D.'
_publ_section_title
;
 Co3(SO4)3(OH)2[enH2]: A NewS= 3/2 Kagome-Type Layered Sulfate with a
 Unique Connectivity
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4102
_journal_paper_doi               10.1021/cm901765n
_journal_volume                  21
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C2 H12 Co3 N2 O14 S3'
_chemical_formula_sum            'C2 H12 Co3 N2 O14 S3'
_chemical_formula_weight         561.12
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-04-08
_audit_creation_method           CRYSTALS_ver_12.51
_cell_angle_alpha                90
_cell_angle_beta                 93.1680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   11.6795(3)
_cell_length_b                   19.9926(6)
_cell_length_c                   8.9249(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2080.81(11)
_computing_cell_refinement
; 
 Bruker X8 Apex 2 software 
;
_computing_data_collection
; 
 Bruker X8 Apex 2 software 
;
_computing_data_reduction
; 
 Bruker X8 Apex 2 software 
;
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type
; 
Bruker X8 Apex 2
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14191
_diffrn_reflns_theta_full        25.396
_diffrn_reflns_theta_max         30.597
_diffrn_reflns_theta_min         2.022
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.080
_exptl_absorpt_correction_T_max  0.1955
_exptl_absorpt_correction_T_min  0.0864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.687
_exptl_crystal_description       plate
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.22
_refine_diff_density_min         -1.06
_refine_ls_abs_structure_details 'Flack, 2331 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.226(7)
_refine_ls_extinction_coef       213(4)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0646
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.001464
_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: 
 0.655 0.355 0.441 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0258
_refine_ls_wR_factor_gt          0.0255
_refine_ls_wR_factor_ref         0.0255
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_gt                5337
_reflns_number_total             5545
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.67
_oxford_diffrn_Wilson_scale      28.59
_oxford_refine_ls_scale          0.2121(2)
_oxford_structure_analysis_title 'monoCm in Cm'
_cod_data_source_file            cm901765n_si_002.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 1 m 1 '
_cod_database_code               4001055
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
x,-y,z
x+1/2,-y+1/2,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.99751(4) 0.5000 1.07758(7) 0.0117 1.0000 Uani S T
Co2 Co 1.22765(4) 0.588632(14) 1.07439(7) 0.0123 1.0000 Uani . .
Co3 Co 1.20975(4) 0.762923(14) 1.06742(6) 0.0127 1.0000 Uani . .
Co4 Co 1.46170(4) 0.666887(17) 1.06827(6) 0.0116 1.0000 Uani . .
Co5 Co 1.72688(4) 0.577926(14) 1.07333(7) 0.0119 1.0000 Uani . .
S6 S 1.47130(6) 0.5000 1.02399(10) 0.0089 1.0000 Uani S T
S7 S 1.61338(5) 0.65505(3) 0.79084(8) 0.0125 1.0000 Uani . .
S8 S 1.31041(5) 0.67923(3) 1.34667(8) 0.0121 1.0000 Uani . .
S9 S 1.14403(6) 0.5000 0.79702(10) 0.0129 1.0000 Uani S T
S10 S 0.97194(5) 0.66654(2) 1.12372(8) 0.0094 1.0000 Uani . .
S11 S 0.84041(6) 0.5000 1.35321(10) 0.0120 1.0000 Uani S T
O12 O 0.77821(15) 0.43947(8) 1.2968(2) 0.0183 1.0000 Uani . .
O13 O 0.8446(2) 0.5000 1.5171(3) 0.0226 1.0000 Uani S T
O14 O 0.9582(2) 0.5000 1.2992(4) 0.0196 1.0000 Uani S T
O15 O 0.82742(17) 0.5000 1.0076(3) 0.0116 1.0000 Uani S T
O16 O 1.02641(19) 0.5000 0.8494(3) 0.0176 1.0000 Uani S T
O17 O 1.16896(17) 0.5000 1.1464(3) 0.0111 1.0000 Uani S T
O18 O 1.24536(15) 0.61896(9) 1.2965(2) 0.0182 1.0000 Uani . .
O19 O 1.31634(16) 0.68194(10) 1.5110(2) 0.0214 1.0000 Uani . .
O20 O 1.41308(13) 0.56006(7) 1.0830(2) 0.0128 1.0000 Uani . .
O21 O 1.4686(2) 0.5000 0.8619(3) 0.0173 1.0000 Uani S T
O22 O 1.59180(18) 0.5000 1.0890(3) 0.0121 1.0000 Uani S T
O23 O 1.42668(15) 0.67667(10) 1.2911(2) 0.0190 1.0000 Uani . .
O24 O 1.62776(12) 0.65340(8) 1.1402(2) 0.0112 1.0000 Uani . .
O25 O 1.29005(13) 0.67885(7) 1.0014(2) 0.0116 1.0000 Uani . .
O26 O 1.02507(13) 0.72780(7) 1.0630(2) 0.0149 1.0000 Uani . .
O27 O 0.85216(13) 0.66222(7) 1.0580(2) 0.0139 1.0000 Uani . .
O28 O 1.03657(12) 0.60795(7) 1.0687(2) 0.0147 1.0000 Uani . .
O29 O 1.1397(2) 0.5000 0.6329(3) 0.0217 1.0000 Uani S T
O30 O 0.97360(17) 0.66782(8) 1.2855(3) 0.0184 1.0000 Uani . .
O31 O 1.24911(17) 0.73990(9) 1.2886(3) 0.0196 1.0000 Uani . .
O32 O 1.49653(14) 0.65729(10) 0.8453(2) 0.0179 1.0000 Uani . .
O33 O 1.67509(15) 0.59503(9) 0.8502(2) 0.0167 1.0000 Uani . .
O34 O 1.60651(15) 0.65071(10) 0.6262(2) 0.0183 1.0000 Uani . .
O35 O 1.20596(15) 0.56062(9) 0.8513(2) 0.0180 1.0000 Uani . .
O36 O 1.17832(14) 0.78430(9) 0.8395(2) 0.0164 1.0000 Uani . .
C37 C 0.5374(4) 0.5000 0.4632(6) 0.0391(10) 1.0000 Uiso S .
N38 N 0.6153(3) 0.5000 0.5994(5) 0.0336(8) 1.0000 Uiso S .
C39 C 0.4137(4) 0.5000 0.4900(6) 0.0318(8) 1.0000 Uiso S .
C40 C 0.5301(3) 0.16888(14) 0.6579(4) 0.0330(6) 1.0000 Uiso . .
N41 N 0.3702(4) 0.5488(2) 0.6019(6) 0.0233(8) 0.5000 Uiso . .
C42 C 0.4073(3) 0.15104(18) 0.6708(4) 0.0411(7) 1.0000 Uiso . .
N43 N 0.3310(2) 0.16897(14) 0.5414(4) 0.0342(6) 1.0000 Uiso . .
N44 N 0.5910(3) 0.13299(17) 0.5493(4) 0.0287(7) 0.7034 Uiso . .
N45 N 0.5779(7) 0.2091(4) 0.5502(10) 0.0290(16) 0.2966 Uiso . .
H5 H 1.1669 0.5000 1.2354 0.0500 1.0000 Uiso . .
H6 H 0.8308 0.5000 0.9146 0.0500 1.0000 Uiso . .
H7 H 1.6272 0.6566 1.2271 0.0500 1.0000 Uiso . .
H8 H 1.2878 0.6797 0.9104 0.0500 1.0000 Uiso . .
H371 H 0.5541 0.5408 0.4037 0.0468 1.0000 Uiso . .
H421 H 0.3793 0.1739 0.7607 0.0493 1.0000 Uiso . .
H422 H 0.4026 0.1013 0.6843 0.0493 1.0000 Uiso . .
H381 H 0.6966 0.5000 0.5688 0.0402 1.0000 Uiso . .
H382 H 0.6013 0.5408 0.6598 0.0402 1.0000 Uiso . .
H411 H 0.2857 0.5430 0.6080 0.0278 0.5000 Uiso . .
H412 H 0.3872 0.5953 0.5688 0.0278 0.5000 Uiso . .
H413 H 0.4094 0.5402 0.7023 0.0278 0.5000 Uiso . .
H431 H 0.2509 0.1548 0.5606 0.0413 1.0000 Uiso . .
H432 H 0.3332 0.2184 0.5262 0.0413 1.0000 Uiso . .
H433 H 0.3565 0.1458 0.4498 0.0413 1.0000 Uiso . .
H441 H 0.6720 0.1495 0.5516 0.0346 0.7030 Uiso . .
H442 H 0.5902 0.0843 0.5736 0.0346 0.7030 Uiso . .
H443 H 0.5535 0.1408 0.4476 0.0346 0.7030 Uiso . .
H451 H 0.6627 0.2121 0.5712 0.0363 0.2970 Uiso . .
H452 H 0.5438 0.2551 0.5539 0.0363 0.2970 Uiso . .
H453 H 0.5612 0.1896 0.4483 0.0363 0.2970 Uiso . .
H391 H 0.3712 0.5000 0.3918 0.0383 1.0000 Uiso . .
H392 H 0.3935 0.4541 0.5253 0.0383 0.5000 Uiso . .
H401 H 0.5531 0.1905 0.7560 0.0394 0.2970 Uiso . .
H402 H 0.5705 0.1250 0.6504 0.0394 0.2970 Uiso . .
H403 H 0.5703 0.1611 0.7583 0.0394 0.7030 Uiso . .
H404 H 0.5336 0.2175 0.6323 0.0394 0.7030 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'
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'
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'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 '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'
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O28 3_565 Co1 O14 . 95.28(5) yes
O28 3_565 Co1 O15 . 100.82(4) yes
O14 . Co1 O15 . 91.66(10) yes
O28 3_565 Co1 O16 . 85.41(5) yes
O14 . Co1 O16 . 176.42(9) yes
O15 . Co1 O16 . 84.76(10) yes
O28 3_565 Co1 O17 . 79.14(4) yes
O14 . Co1 O17 . 88.77(10) yes
O15 . Co1 O17 . 179.58(10) yes
O16 . Co1 O17 . 94.82(10) yes
O28 3_565 Co1 O28 . 155.57(8) yes
O14 . Co1 O28 . 95.28(5) yes
O15 . Co1 O28 . 100.82(4) yes
O16 . Co1 O28 . 85.41(5) yes
O17 . Co1 O28 . 79.14(4) yes
O17 . Co2 O18 . 88.29(9) yes
O17 . Co2 O20 . 96.32(7) yes
O18 . Co2 O20 . 89.80(7) yes
O17 . Co2 O25 . 179.19(8) yes
O18 . Co2 O25 . 91.61(7) yes
O20 . Co2 O25 . 82.88(6) yes
O17 . Co2 O28 . 78.75(7) yes
O18 . Co2 O28 . 91.01(7) yes
O20 . Co2 O28 . 174.98(6) yes
O25 . Co2 O28 . 102.05(6) yes
O17 . Co2 O35 . 92.46(9) yes
O18 . Co2 O35 . 178.18(8) yes
O20 . Co2 O35 . 91.77(7) yes
O25 . Co2 O35 . 87.67(7) yes
O28 . Co2 O35 . 87.51(7) yes
O27 4_565 Co3 O24 4_465 80.08(6) yes
O27 4_565 Co3 Co4 4_465 112.25(4) yes
O24 4_465 Co3 Co4 4_465 37.60(4) yes
O27 4_565 Co3 O25 . 100.74(6) yes
O24 4_465 Co3 O25 . 178.31(8) yes
Co4 4_465 Co3 O25 . 142.43(5) yes
O27 4_565 Co3 O26 . 155.95(5) yes
O24 4_465 Co3 O26 . 78.33(6) yes
Co4 4_465 Co3 O26 . 43.91(4) yes
O25 . Co3 O26 . 101.13(6) yes
O27 4_565 Co3 O31 . 93.36(8) yes
O24 4_465 Co3 O31 . 87.83(7) yes
Co4 4_465 Co3 O31 . 104.42(6) yes
O25 . Co3 O31 . 90.64(7) yes
O26 . Co3 O31 . 96.29(8) yes
O27 4_565 Co3 O36 . 85.28(7) yes
O24 4_465 Co3 O36 . 94.66(7) yes
Co4 4_465 Co3 O36 . 78.68(5) yes
O25 . Co3 O36 . 86.89(7) yes
O26 . Co3 O36 . 86.02(7) yes
O31 . Co3 O36 . 176.90(7) yes
O26 4_565 Co4 Co3 4_565 44.74(4) yes
O26 4_565 Co4 O20 . 175.12(7) yes
Co3 4_565 Co4 O20 . 130.83(4) yes
O26 4_565 Co4 O23 . 90.84(7) yes
Co3 4_565 Co4 O23 . 100.80(5) yes
O20 . Co4 O23 . 88.22(7) yes
O26 4_565 Co4 O24 . 79.61(6) yes
Co3 4_565 Co4 O24 . 38.12(5) yes
O20 . Co4 O24 . 95.55(6) yes
O23 . Co4 O24 . 86.83(8) yes
O26 4_565 Co4 O25 . 101.62(6) yes
Co3 4_565 Co4 O25 . 143.59(5) yes
O20 . Co4 O25 . 83.19(6) yes
O23 . Co4 O25 . 91.53(7) yes
O24 . Co4 O25 . 177.97(8) yes
O26 4_565 Co4 O32 . 89.08(8) yes
Co3 4_565 Co4 O32 . 79.21(5) yes
O20 . Co4 O32 . 91.86(7) yes
O23 . Co4 O32 . 179.88(9) yes
O24 . Co4 O32 . 93.25(7) yes
O25 . Co4 O32 . 88.40(7) yes
O27 1_655 Co5 O12 3_665 91.71(7) yes
O27 1_655 Co5 O15 1_655 99.63(6) yes
O12 3_665 Co5 O15 1_655 90.46(9) yes
O27 1_655 Co5 O22 . 175.62(6) yes
O12 3_665 Co5 O22 . 89.45(8) yes
O15 1_655 Co5 O22 . 84.58(6) yes
O27 1_655 Co5 O24 . 80.94(6) yes
O12 3_665 Co5 O24 . 88.92(7) yes
O15 1_655 Co5 O24 . 179.18(9) yes
O22 . Co5 O24 . 94.86(6) yes
O27 1_655 Co5 O33 . 88.52(7) yes
O12 3_665 Co5 O33 . 179.77(8) yes
O15 1_655 Co5 O33 . 89.53(9) yes
O22 . Co5 O33 . 90.33(8) yes
O24 . Co5 O33 . 91.08(7) yes
O20 3_565 S6 O20 . 107.34(13) yes
O20 3_565 S6 O21 . 111.64(9) yes
O20 . S6 O21 . 111.64(9) yes
O20 3_565 S6 O22 . 107.53(9) yes
O20 . S6 O22 . 107.53(9) yes
O21 . S6 O22 . 110.94(15) yes
O36 4_565 S7 O32 . 110.27(11) yes
O36 4_565 S7 O33 . 109.06(10) yes
O32 . S7 O33 . 110.31(11) yes
O36 4_565 S7 O34 . 109.87(12) yes
O32 . S7 O34 . 109.34(11) yes
O33 . S7 O34 . 107.96(12) yes
O18 . S8 O19 . 109.15(12) yes
O18 . S8 O23 . 109.72(11) yes
O19 . S8 O23 . 110.17(12) yes
O18 . S8 O31 . 109.23(11) yes
O19 . S8 O31 . 108.27(13) yes
O23 . S8 O31 . 110.27(12) yes
O35 3_565 S9 O16 . 110.07(10) yes
O35 3_565 S9 O29 . 108.49(10) yes
O16 . S9 O29 . 109.64(16) yes
O35 3_565 S9 O35 . 110.03(15) yes
O16 . S9 O35 . 110.07(10) yes
O29 . S9 O35 . 108.49(10) yes
O26 . S10 O27 . 107.79(10) yes
O26 . S10 O28 . 107.31(10) yes
O27 . S10 O28 . 107.84(9) yes
O26 . S10 O30 . 111.53(11) yes
O27 . S10 O30 . 110.83(12) yes
O28 . S10 O30 . 111.36(11) yes
O12 3_565 S11 O12 . 109.17(14) yes
O12 3_565 S11 O13 . 109.14(10) yes
O12 . S11 O13 . 109.14(10) yes
O12 3_565 S11 O14 . 109.59(10) yes
O12 . S11 O14 . 109.59(10) yes
O13 . S11 O14 . 110.19(17) yes
Co5 3_465 O12 S11 . 124.80(12) yes
Co1 . O14 S11 . 125.00(17) yes
Co5 1_455 O15 Co5 3_465 98.55(9) yes
Co5 1_455 O15 Co1 . 118.19(8) yes
Co5 3_465 O15 Co1 . 118.19(8) yes
Co5 1_455 O15 H6 . 110.112 no
Co5 3_465 O15 H6 . 110.112 no
Co1 . O15 H6 . 101.808 no
Co1 . O16 S9 . 120.92(16) yes
Co1 . O17 Co2 . 104.28(7) yes
Co1 . O17 Co2 3_565 104.28(7) yes
Co2 . O17 Co2 3_565 122.86(12) yes
Co1 . O17 H5 . 102.437 no
Co2 . O17 H5 . 110.305 no
Co2 3_565 O17 H5 . 110.305 no
Co2 . O18 S8 . 123.36(12) yes
Co4 . O20 Co2 . 90.15(5) yes
Co4 . O20 S6 . 129.21(10) yes
Co2 . O20 S6 . 130.79(10) yes
Co5 . O22 Co5 3_565 88.78(8) yes
Co5 . O22 S6 . 129.17(8) yes
Co5 3_565 O22 S6 . 129.17(8) yes
Co4 . O23 S8 . 124.33(12) yes
Co3 4_565 O24 Co4 . 104.28(7) yes
Co3 4_565 O24 Co5 . 103.39(7) yes
Co4 . O24 Co5 . 124.20(9) yes
Co3 4_565 O24 H7 . 106.178 no
Co4 . O24 H7 . 104.139 no
Co5 . O24 H7 . 113.116 no
Co4 . O25 Co2 . 99.26(7) yes
Co4 . O25 Co3 . 117.85(8) yes
Co2 . O25 Co3 . 117.09(8) yes
Co4 . O25 H8 . 105.557 no
Co2 . O25 H8 . 109.971 no
Co3 . O25 H8 . 106.487 no
Co4 4_465 O26 Co3 . 91.36(5) yes
Co4 4_465 O26 S10 . 128.50(10) yes
Co3 . O26 S10 . 131.60(9) yes
Co5 1_455 O27 Co3 4_465 90.65(6) yes
Co5 1_455 O27 S10 . 128.45(10) yes
Co3 4_465 O27 S10 . 128.98(9) yes
Co1 . O28 Co2 . 92.17(5) yes
Co1 . O28 S10 . 130.29(9) yes
Co2 . O28 S10 . 130.04(9) yes
Co3 . O31 S8 . 126.54(13) yes
Co4 . O32 S7 . 123.83(12) yes
Co5 . O33 S7 . 125.88(12) yes
Co2 . O35 S9 . 124.63(12) yes
Co3 . O36 S7 4_465 120.76(11) yes
H371 3_565 C37 N38 . 107.945 no
H371 3_565 C37 C39 . 107.890 no
N38 . C37 C39 . 115.5(5) yes
H371 3_565 C37 H371 . 109.615 no
N38 . C37 H371 . 107.945 no
C39 . C37 H371 . 107.890 no
C37 . N38 H382 3_565 109.453 no
C37 . N38 H381 . 109.005 no
H382 3_565 N38 H381 . 109.466 no
C37 . N38 H382 . 109.453 no
H382 3_565 N38 H382 . 109.980 no
H381 . N38 H382 . 109.467 no
N41 3_565 C39 C37 . 118.5(3) yes
N41 3_565 C39 H392 3_565 106.870 no
C37 . C39 H392 3_565 107.478 no
N41 3_565 C39 N41 . 80.8(5) yes
C37 . C39 N41 . 118.5(3) yes
H392 3_565 C39 N41 . 26.359 no
N41 3_565 C39 H391 . 114.823 no
C37 . C39 H391 . 107.802 no
H392 3_565 C39 H391 . 99.456 no
N41 . C39 H391 . 114.823 no
N41 3_565 C39 H392 . 26.359 no
C37 . C39 H392 . 107.479 no
H392 3_565 C39 H392 . 132.444 no
N41 . C39 H392 . 106.870 no
H391 . C39 H392 . 99.456 no
C42 . C40 N44 . 116.8(3) yes
C42 . C40 N45 . 128.0(5) yes
N44 . C40 N45 . 65.7(4) yes
C42 . C40 H401 . 104.452 no
N44 . C40 H401 . 133.775 no
N45 . C40 H401 . 104.805 no
C42 . C40 H402 . 104.802 no
N44 . C40 H402 . 42.190 no
N45 . C40 H402 . 104.595 no
H401 . C40 H402 . 109.389 no
C42 . C40 H403 . 107.449 no
N44 . C40 H403 . 107.612 no
N45 . C40 H403 . 121.427 no
H401 . C40 H403 . 36.211 no
H402 . C40 H403 . 73.885 no
C42 . C40 H404 . 107.593 no
N44 . C40 H404 . 107.777 no
N45 . C40 H404 . 42.109 no
H401 . C40 H404 . 76.559 no
H402 . C40 H404 . 144.301 no
H403 . C40 H404 . 109.477 no
C39 . N41 H411 . 109.477 no
C39 . N41 H412 . 109.108 no
H411 . N41 H412 . 109.621 no
C39 . N41 H413 . 109.271 no
H411 . N41 H413 . 109.762 no
H412 . N41 H413 . 109.587 no
C40 . C42 N43 . 115.3(3) yes
C40 . C42 H421 . 108.262 no
N43 . C42 H421 . 108.112 no
C40 . C42 H422 . 107.775 no
N43 . C42 H422 . 107.612 no
H421 . C42 H422 . 109.711 no
C42 . N43 H431 . 109.215 no
C42 . N43 H432 . 109.259 no
H431 . N43 H432 . 109.555 no
C42 . N43 H433 . 109.590 no
H431 . N43 H433 . 109.512 no
H432 . N43 H433 . 109.695 no
C40 . N44 H441 . 109.056 no
C40 . N44 H442 . 109.387 no
H441 . N44 H442 . 109.681 no
C40 . N44 H443 . 109.217 no
H441 . N44 H443 . 109.550 no
H442 . N44 H443 . 109.931 no
C40 . N45 H451 . 109.612 no
C40 . N45 H452 . 109.342 no
H451 . N45 H452 . 109.274 no
C40 . N45 H453 . 109.638 no
H451 . N45 H453 . 109.623 no
H452 . N45 H453 . 109.336 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 O28 3_565 2.2081(15) yes
Co1 O14 . 2.055(3) yes
Co1 O15 . 2.049(2) yes
Co1 O16 . 2.083(3) yes
Co1 O17 . 2.062(2) yes
Co1 O28 . 2.2081(15) yes
Co2 O17 . 2.0177(11) yes
Co2 O18 . 2.072(2) yes
Co2 O20 . 2.2371(16) yes
Co2 O25 . 2.0644(16) yes
Co2 O28 . 2.2627(15) yes
Co2 O35 . 2.070(2) yes
Co3 O27 4_565 2.2426(15) yes
Co3 O24 4_465 2.0509(16) yes
Co3 Co4 4_465 3.2194(4) yes
Co3 O25 . 2.0282(16) yes
Co3 O26 . 2.2666(15) yes
Co3 O31 . 2.055(2) yes
Co3 O36 . 2.091(2) yes
Co4 O26 4_565 2.2332(15) yes
Co4 O20 . 2.2158(15) yes
Co4 O23 . 2.062(2) yes
Co4 O24 . 2.0269(15) yes
Co4 O25 . 2.0738(15) yes
Co4 O32 . 2.062(2) yes
Co5 O27 1_655 2.2410(15) yes
Co5 O12 3_665 2.080(2) yes
Co5 O15 1_655 2.0558(14) yes
Co5 O22 . 2.2271(16) yes
Co5 O24 . 2.0122(15) yes
Co5 O33 . 2.077(2) yes
S6 O20 3_565 1.4904(16) yes
S6 O20 . 1.4904(16) yes
S6 O21 . 1.446(3) yes
S6 O22 . 1.493(2) yes
S7 O36 4_565 1.4825(18) yes
S7 O32 . 1.4747(18) yes
S7 O33 . 1.4827(18) yes
S7 O34 . 1.470(2) yes
S8 O18 . 1.4805(17) yes
S8 O19 . 1.466(2) yes
S8 O23 . 1.4720(19) yes
S8 O31 . 1.4870(18) yes
S9 O35 3_565 1.4793(17) yes
S9 O16 . 1.475(3) yes
S9 O29 . 1.463(3) yes
S9 O35 . 1.4793(17) yes
S10 O26 . 1.4887(16) yes
S10 O27 . 1.4893(16) yes
S10 O28 . 1.4912(15) yes
S10 O30 . 1.443(2) yes
S11 O12 3_565 1.4850(17) yes
S11 O12 . 1.4850(17) yes
S11 O13 . 1.461(3) yes
S11 O14 . 1.482(3) yes
O15 H6 . 0.833 no
O17 H5 . 0.796 no
O24 H7 . 0.779 no
O25 H8 . 0.811 no
C37 H371 3_565 0.999 no
C37 N38 . 1.477(7) yes
C37 C39 . 1.478(7) yes
C37 H371 . 0.999 no
N38 H382 3_565 0.997 no
N38 H381 . 1.003 no
N38 H382 . 0.997 no
C39 N41 3_565 1.504(6) yes
C39 H392 3_565 1.002 no
C39 N41 . 1.504(6) yes
C39 H391 . 0.983 no
C39 H392 . 1.002 no
C40 C42 . 1.489(5) yes
C40 N44 . 1.427(5) yes
C40 N45 . 1.394(9) yes
C40 H401 . 1.000 no
C40 H402 . 1.001 no
C40 H403 . 1.001 no
C40 H404 . 0.999 no
N41 H411 . 0.998 no
N41 H412 . 1.000 no
N41 H413 . 0.998 no
C42 N43 . 1.464(5) yes
C42 H421 . 0.994 no
C42 H422 . 1.003 no
N43 H431 . 1.001 no
N43 H432 . 0.998 no
N43 H433 . 0.999 no
N44 H441 . 1.001 no
N44 H442 . 0.996 no
N44 H443 . 0.998 no
N45 H451 . 0.999 no
N45 H452 . 1.003 no
N45 H453 . 0.999 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_publ_flag
N38 H381 O13 1_554 179.0(3) 1.003(4) 1.813(3) yes
N38 H382 O33 1_455 140.2(2) 0.997(3) 2.155(2) yes
N41 H411 O29 1_455 159.7(3) 0.998(5) 1.933(2) yes
N41 H412 O19 1_454 143.7(3) 1.000(4) 1.975(2) yes
N41 H413 O21 1_455 162.3(3) 0.998(5) 1.745(3) yes
N43 H431 O34 2_345 163.86(19) 1.001(3) 1.8173(18) yes
N43 H432 O19 3_464 171.7(2) 0.998(3) 2.005(2) yes
N43 H433 O30 2_444 135.05(17) 0.999(3) 2.106(2) yes
N44 H441 O19 2_444 167.5(2) 1.001(3) 1.8605(19) yes
N44 H442 O29 2_445 160.9(2) 0.996(3) 1.8506(11) yes
N44 H443 O30 2_444 168.5(2) 0.998(4) 1.763(2) yes
N45 H451 O19 2_444 145.9(5) 0.999(8) 1.9948(19) yes
N45 H452 O34 3_465 134.2(5) 1.003(8) 2.1084(19) yes
N45 H453 O30 2_444 155.6(5) 0.999(9) 1.785(2) yes
