# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017


#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 30/03/2017'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Acta Crystallographica Section C'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                ?
_publ_contact_author_address
; ?
;
_publ_contact_author_email               ?
_publ_contact_author_fax                 ?
_publ_contact_author_phone               ?

_publ_requested_journal                  'Acta Crystallographica Section C'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.

# enable this reference if Diamond ver. 2 was used for visualization
#Brandenburg, K. (1999). DIAMOND. Version. 2.1c.
#Crystal Impact GbR, Bonn, Germany.

# enable this reference if Diamond ver. 3 was used for visualization
#Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
#Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.

# enable this reference if SIR97 was used for solving of the structure
#Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,
#Guagliardi, A., Moliterni, A. G. G., Polidori, G., Spagna, R. (1997).
#SIR97. A Package for Crystal Structure Solution by Direct Methods
#and Refinement, Bari, Rome, Italy.

# use this reference if SIR2002 was used for solving of the structure
#Burla, M.C., Camalli, M., Carrozzini, B., Cascarano, G., Giacovazzo, C.,
#Polidori, G., Spagna, R.
#SIR2002: the program, J. Appl. Cryst, (2003). 36, 1103


# use this reference if SIR2011 was used for solving of the structure
#Burla, M.C., Caliandro, R., Camalli, M., Carrozzini, B., Cascarano,
#G.L., Giacovazzo, C., Mallamo. M., Mazzone, A., Polidori, G., Spagna, R.
#SIR2011: a new package for crystal structure determination and refinement,
#J.Appl.Cryst. (2012) 45, 357-361

# enable this reference if bond valences were calculated
#Brown, I. D. (1996). J. Appl. Cryst. 29, 479-480.

# enable this reference if Xshape wase used for crystal shape refinement
#Stoe & Cie (1998). X-SHAPE. Stoe & Cie, Darmstadt, Germany.


# enable this reference if Flack coefficient was refined
#Flack, H. D. (1983). Acta Cryst. A39, 876-881.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Al4 Co2.323 H24 O40 P8'
_chemical_formula_weight                 1156.8
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   monoclinic
_symmetry_space_group_name_H-M           'P 1 21/n 1'
_symmetry_space_group_name_Hall          '-P 2yabc'
_symmetry_Int_Tables_number              14

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x+1/2,y+1/2,-z+1/2
 3   -x,-y,-z
 4   x+1/2,-y+1/2,z+1/2

_cell_length_a                           8.402(4)
_cell_length_b                           16.569(7)
_cell_length_c                           5.108(11)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             711.2(16)

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
1 0.583(3)
1 0 0
0 1 0
0 0 1
2 0.417(3)
1 0 0
0 -1 0
0 0 -1

_cell_formula_units_Z                    1

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            293
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            2.701
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_F_000                     579

_exptl_absorpt_coefficient_mu            2.085
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?

_diffrn_ambient_temperature              293
_diffrn_source                           ?
_diffrn_source_power                     ?
_diffrn_source_voltage                   ?
_diffrn_source_current                   ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_source                 'X-ray tube'
_diffrn_radiation_wavelength             0.71073
_diffrn_radiation_monochromator          graphite
_diffrn_measurement_device               'four-circle diffractometer'
_diffrn_measurement_device_type          'Bruker CCD'
_diffrn_detector                         ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?
_diffrn_measurement_specimen_support     ?

_diffrn_reflns_number                    10492
_diffrn_reflns_theta_min                 2.46
_diffrn_reflns_theta_max                 32.89
_diffrn_reflns_theta_full                ?
_diffrn_measured_fraction_theta_max      ?
_diffrn_measured_fraction_theta_full     ?
_diffrn_reflns_av_R_equivalents          0.0663
_diffrn_reflns_av_unetI/netI             0.0816
_diffrn_reflns_limit_h_min               -12
_diffrn_reflns_limit_h_max               11
_diffrn_reflns_limit_k_min               -24
_diffrn_reflns_limit_k_max               24
_diffrn_reflns_limit_l_min               -7
_diffrn_reflns_limit_l_max               7
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?
_diffrn_standards_interval_count         ?
_diffrn_standards_interval_time          ?
_diffrn_standards_decay_%                ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                  X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                     2499
_reflns_number_gt                        1721
_reflns_threshold_expression             'I>3σ(I)'

_refine_ls_structure_factor_coef         F
_refine_ls_R_factor_gt                   0.0580
_refine_ls_wR_factor_gt                  0.0651
_refine_ls_R_factor_all                  0.0869
_refine_ls_wR_factor_ref                 0.0681
_refine_ls_goodness_of_fit_ref           1.54
_refine_ls_goodness_of_fit_gt            1.79
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 2499
_refine_ls_number_parameters             132
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             'w=1/(σ²(F)+0.0001F²)'
_refine_ls_hydrogen_treatment            'constr'
_refine_ls_shift/su_max                  0.0095
_refine_ls_shift/su_mean                 0.0008
_refine_diff_density_max                 0.84
_refine_diff_density_min                 -1.21
_refine_ls_extinction_method
 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef               0
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 Al   0.0645  0.0514
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Co   0.3494  0.9721
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 H    0.0000  0.0000
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 P    0.1023  0.0942
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Co1 Co 0.5 0 0 Uani 0.0292(3) 2 1 d . . .
  P4 P 0.80995(14) -0.08670(6) -0.2389(3) Uani 0.0156(3) 4 1 d . . .
  Al1 Al 0.63583(15) 0.29195(7) 0.2465(3) Uani 0.0131(3) 4 1 d . . .
  P2 P 0.48742(13) -0.19170(6) 0.2474(2) Uani 0.0132(3) 4 1 d . . .
  Co2 Co 0.5 0 -0.5 Uani 0.0109(15) 2 0.162(4) d . . .
  O1 O 0.5124(4) -0.09841(17) 0.2747(6) Uani 0.0212(9) 4 1 d . . .
  O2 O 0.6905(5) 0.05493(14) 0.2080(7) Uani 0.0356(13) 4 1 d . . .
  O3 O 0.9260(6) -0.0112(2) -0.2600(9) Uani 0.0419(14) 4 1 d . . .
  O4 O 0.4066(4) -0.20174(16) -0.0198(6) Uani 0.0164(9) 4 1 d . . .
  O5 O 0.3836(4) -0.21852(16) 0.4712(6) Uani 0.0151(9) 4 1 d . . .
  O6 O 0.6403(5) -0.0560(2) -0.2724(7) Uani 0.0313(11) 4 1 d . . .
  O7 O 0.8533(4) -0.14202(18) -0.4570(6) Uani 0.0200(10) 4 1 d . . .
  O8 O 0.6472(4) -0.23490(17) 0.2624(7) Uani 0.0169(8) 4 1 d . . .
  O9 O 0.0897(3) 0.81494(16) 0.2375(7) Uani 0.0227(10) 4 1 d . . .
  O10 O 0.8342(4) -0.12062(18) 0.0310(6) Uani 0.0206(10) 4 1 d . . .
  H1o9 H 0.148005 0.787321 0.145143 Uiso 0.0272 4 1 d . . .
  H2o9 H 0.126898 0.852296 0.323133 Uiso 0.0272 4 1 d . . .
  H1-o2 H 0.777804 0.032862 0.213625 Uiso 0.0428 4 1 d . . .
  H2-o2 H 0.676709 0.098182 0.282648 Uiso 0.0428 4 1 d . . .
  H1-o1 H 0.525451 -0.049566 0.28893 Uiso 0.0254 4 1 d . . .
  H1o3 H 0.985924 0.027726 -0.270899 Uiso 0.0502 4 1 d . . .


loop_
 _jana_atom_site_ADP_C_label
 _jana_atom_site_ADP_C_type_symbol
 _jana_atom_site_ADP_C_111
 _jana_atom_site_ADP_C_112
 _jana_atom_site_ADP_C_113
 _jana_atom_site_ADP_C_122
 _jana_atom_site_ADP_C_123
 _jana_atom_site_ADP_C_133
 _jana_atom_site_ADP_C_222
 _jana_atom_site_ADP_C_223
 _jana_atom_site_ADP_C_233
 _jana_atom_site_ADP_C_333
 ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_D_label
 _jana_atom_site_ADP_D_type_symbol
 _jana_atom_site_ADP_D_1111
 _jana_atom_site_ADP_D_1112
 _jana_atom_site_ADP_D_1113
 _jana_atom_site_ADP_D_1122
 _jana_atom_site_ADP_D_1123
 _jana_atom_site_ADP_D_1133
 _jana_atom_site_ADP_D_1222
 _jana_atom_site_ADP_D_1223
 _jana_atom_site_ADP_D_1233
 _jana_atom_site_ADP_D_1333
 _jana_atom_site_ADP_D_2222
 _jana_atom_site_ADP_D_2223
 _jana_atom_site_ADP_D_2233
 _jana_atom_site_ADP_D_2333
 _jana_atom_site_ADP_D_3333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_E_label
 _jana_atom_site_ADP_E_type_symbol
 _jana_atom_site_ADP_E_11111
 _jana_atom_site_ADP_E_11112
 _jana_atom_site_ADP_E_11113
 _jana_atom_site_ADP_E_11122
 _jana_atom_site_ADP_E_11123
 _jana_atom_site_ADP_E_11133
 _jana_atom_site_ADP_E_11222
 _jana_atom_site_ADP_E_11223
 _jana_atom_site_ADP_E_11233
 _jana_atom_site_ADP_E_11333
 _jana_atom_site_ADP_E_12222
 _jana_atom_site_ADP_E_12223
 _jana_atom_site_ADP_E_12233
 _jana_atom_site_ADP_E_12333
 _jana_atom_site_ADP_E_13333
 _jana_atom_site_ADP_E_22222
 _jana_atom_site_ADP_E_22223
 _jana_atom_site_ADP_E_22233
 _jana_atom_site_ADP_E_22333
 _jana_atom_site_ADP_E_23333
 _jana_atom_site_ADP_E_33333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
 _jana_atom_site_ADP_F_label
 _jana_atom_site_ADP_F_type_symbol
 _jana_atom_site_ADP_F_111111
 _jana_atom_site_ADP_F_111112
 _jana_atom_site_ADP_F_111113
 _jana_atom_site_ADP_F_111122
 _jana_atom_site_ADP_F_111123
 _jana_atom_site_ADP_F_111133
 _jana_atom_site_ADP_F_111222
 _jana_atom_site_ADP_F_111223
 _jana_atom_site_ADP_F_111233
 _jana_atom_site_ADP_F_111333
 _jana_atom_site_ADP_F_112222
 _jana_atom_site_ADP_F_112223
 _jana_atom_site_ADP_F_112233
 _jana_atom_site_ADP_F_112333
 _jana_atom_site_ADP_F_113333
 _jana_atom_site_ADP_F_122222
 _jana_atom_site_ADP_F_122223
 _jana_atom_site_ADP_F_122233
 _jana_atom_site_ADP_F_122333
 _jana_atom_site_ADP_F_123333
 _jana_atom_site_ADP_F_133333
 _jana_atom_site_ADP_F_222222
 _jana_atom_site_ADP_F_222223
 _jana_atom_site_ADP_F_222233
 _jana_atom_site_ADP_F_222333
 _jana_atom_site_ADP_F_223333
 _jana_atom_site_ADP_F_233333
 _jana_atom_site_ADP_F_333333
 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Co1 Co2 . . 2.554(11) ?
  Co1 Co2 . 1_556 2.554(11) ?
  Co1 O1 . . 2.154(5) ?
  Co1 O1 . 3_655 2.154(5) ?
  Co1 O2 . . 2.126(5) ?
  Co1 O2 . 3_655 2.126(5) ?
  Co1 O6 . . 2.046(6) ?
  Co1 O6 . 3_655 2.046(6) ?
  Co1 H1-o2 . . 2.6336 ?
  Co1 H1-o2 . 3_655 2.6336 ?
  Co1 H2-o2 . . 2.6336 ?
  Co1 H2-o2 . 3_655 2.6336 ?
  Co1 H1-o1 . . 1.7026 ?
  Co1 H1-o1 . 3_655 1.7026 ?
  P4 O3 . . 1.590(4) ?
  P4 O6 . . 1.523(4) ?
  P4 O7 . . 1.488(5) ?
  P4 O10 . . 1.503(7) ?
  P4 H1o3 . . 2.4098 ?
  Al1 O4 . 3_655 1.924(4) ?
  Al1 O5 . 3_656 1.894(6) ?
  Al1 O7 . 2_654 1.842(6) ?
  Al1 O8 . 2_655 1.877(4) ?
  Al1 O9 . 2_545 1.934(3) ?
  Al1 O10 . 2_655 1.858(5) ?
  Al1 H1o9 . 2_545 2.4494 ?
  Al1 H2o9 . 2_545 2.4494 ?
  P2 O1 . . 1.566(3) ?
  P2 O4 . . 1.534(6) ?
  P2 O5 . . 1.505(5) ?
  P2 O8 . . 1.524(3) ?
  P2 H1o9 . 1_545 2.9201 ?
  P2 H1o9 . 4_555 2.9084 ?
  P2 H1-o1 . . 2.386 ?
  Co2 O1 . 1_554 1.999(4) ?
  Co2 O1 . 3_655 1.999(4) ?
  Co2 O2 . 1_554 2.370(6) ?
  Co2 O2 . 3_655 2.370(6) ?
  Co2 O6 . . 1.898(5) ?
  Co2 O6 . 3_654 1.898(5) ?
  Co2 H1-o2 . 1_554 2.808 ?
  Co2 H1-o2 . 3_655 2.808 ?
  Co2 H2-o2 . 1_554 2.4665 ?
  Co2 H2-o2 . 3_655 2.4665 ?
  Co2 H1-o1 . 1_554 1.3721 ?
  Co2 H1-o1 . 3_655 1.3721 ?
  O1 O2 . . 2.968(5) ?
  O1 O4 . . 2.446(6) ?
  O1 O5 . . 2.478(5) ?
  O1 O6 . 1_556 2.646(10) ?
  O1 O6 . 3_655 2.862(5) ?
  O1 O8 . . 2.530(4) ?
  O1 O10 . . 3.000(6) ?
  O1 H2-o2 . 3_656 2.7637 ?
  O1 H1-o1 . . 0.82 ?
  O2 O4 . 3_655 2.740(5) ?
  O2 O6 . 3_655 2.799(6) ?
  O2 H1-o2 . . 0.82 ?
  O2 H2-o2 . . 0.82 ?
  O2 H1-o1 . . 2.2565 ?
  O3 O3 . 3_754 2.774(12) ?
  O3 O3 . 3_755 2.956(12) ?
  O3 O6 . . 2.514(6) ?
  O3 O7 . . 2.466(5) ?
  O3 O10 . . 2.468(7) ?
  O3 H2o9 . 3_665 2.6897 ?
  O3 H1-o2 . . 2.8175 ?
  O3 H1-o2 . 3_755 2.5252 ?
  O3 H1o3 . . 0.82 ?
  O3 H1o3 . 3_754 2.5228 ?
  O3 H1o3 . 3_755 2.8244 ?
  O4 O5 . 1_554 2.622(12) ?
  O4 O5 . . 2.531(12) ?
  O4 O7 . 4_445 2.647(5) ?
  O4 O8 . . 2.543(6) ?
  O4 O8 . 4_444 2.663(5) ?
  O4 O9 . 1_545 2.982(6) ?
  O4 O9 . 4_554 2.724(5) ?
  O4 H1o9 . 1_545 2.3373 ?
  O4 H2-o2 . 3_655 2.2886 ?
  O5 O8 . . 2.474(5) ?
  O5 O8 . 4_445 2.598(6) ?
  O5 O9 . 1_545 2.798(5) ?
  O5 O9 . 4_555 2.721(5) ?
  O5 O10 . 4_445 2.715(5) ?
  O5 H1o9 . 1_545 2.5886 ?
  O5 H1o9 . 4_555 2.6506 ?
  O5 H2o9 . 1_545 2.569 ?
  O5 H2-o2 . 3_656 2.4111 ?
  O6 O7 . . 2.475(5) ?
  O6 O10 . . 2.491(7) ?
  O6 H2-o2 . 3_655 2.7538 ?
  O6 H1-o1 . 1_554 2.4422 ?
  O6 H1-o1 . 3_655 2.2374 ?
  O7 O8 . 1_554 2.725(6) ?
  O7 O9 . 1_644 2.624(6) ?
  O7 O10 . 1_554 2.644(12) ?
  O7 O10 . . 2.523(12) ?
  O7 H2o9 . 1_644 2.5599 ?
  O7 H1o3 . 3_754 2.7096 ?
  O8 O9 . 4_555 2.808(10) ?
  O8 O10 . . 2.730(5) ?
  O8 H1o9 . 4_555 2.1395 ?
  O8 H2o9 . 4_554 2.9745 ?
  O9 O10 . 1_465 2.619(5) ?
  O9 H1o9 . . 0.82 ?
  O9 H2o9 . . 0.82 ?
  O9 H1o3 . 3_665 2.6886 ?
  O10 H2o9 . 1_645 2.9112 ?
  O10 H1-o2 . . 2.7499 ?
  O10 H1o3 . 3_755 2.4808 ?
  H1o9 H2o9 . . 1.4203 ?
  H2o9 H2-o2 . 3_666 2.7298 ?
  H2o9 H1o3 . 3_665 2.2185 ?
  H1-o2 H2-o2 . . 1.4203 ?
  H1-o2 H1-o1 . . 2.5513 ?
  H1-o2 H1o3 . 3_755 2.2438 ?
  H2-o2 H1-o1 . . 2.7585 ?
  H2-o2 H1-o1 . 3_656 2.8851 ?
  H1-o1 H1-o1 . 3_656 2.7443 ?
  H1o3 H1o3 . 3_754 2.5256 ?
  H1o3 H1o3 . 3_755 2.9258 ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
 ? ? ? ? ? ? ? ?

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_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion
 _geom_torsion_publ_flag
 ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond_site_symmetry_D
 _geom_hbond_site_symmetry_H
 _geom_hbond_site_symmetry_A
 _geom_hbond_distance_DH
 _geom_hbond_distance_HA
 _geom_hbond_distance_DA
 _geom_hbond_angle_DHA
 _geom_hbond_publ_flag
  O9 H1o9 O4 . . 1_565   0.82   2.34   2.982(6)   136.05 ?
  O9 H1o9 O8 . . 4_454   0.82   2.14   2.808(10)   138.64 ?
  O2 H2-o2 O4 . . 3_655   0.82   2.29   2.740(5)   115.20 ?
  O2 H2-o2 O5 . . 3_656   0.82   2.41   3.228(6)   174.23 ?
  Co2 H1-o1 Co1 1_556 . .   1.37   1.70   2.5542   111.90 ?
  Co2 H1-o1 P2 1_556 . .   1.37   2.39   3.430(3)   129.77 ?
  Co2 H1-o1 O1 1_556 . .   1.37   0.82   1.999(4)   129.77 ?
  O1 H1-o1 Co1 . . .   0.82   1.70   2.154(5)   112.47 ?
  O1 H1-o1 Co2 . . 1_556   0.82   1.37   1.999(4)   129.77 ?
  O1 H1-o1 O2 . . .   0.82   2.26   2.968(5)   145.42 ?
  O1 H1-o1 O6 . . 1_556   0.82   2.44   2.646(10)   95.23 ?
  O1 H1-o1 O6 . . 3_655   0.82   2.24   2.862(5)   133.24 ?
  O3 H1o3 O10 . . 3_755   0.82   2.48   3.193(6)   145.93 ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



