# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H68 Co4 Gd N16 O16, 3(Cl O4), 1.25(CH4O), 1.5(H2O)'
_chemical_formula_sum            'C37.25 H76 Cl3 Co4 Gd N16 O30.75'
_chemical_formula_weight         1739.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.930(3)
_cell_length_b                   15.205(4)
_cell_length_c                   20.892(6)
_cell_angle_alpha                99.53(3)
_cell_angle_beta                 95.53(3)
_cell_angle_gamma                111.98(3)
_cell_volume                     3413.4(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5929
_cell_measurement_theta_min      1.48
_cell_measurement_theta_max      27.00

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             1761
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.119
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   'Stoe, X-area ver. 1.54'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24454
_diffrn_reflns_av_unetI/netI     0.2679
_diffrn_reflns_av_R_equivalents  0.1318
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.596
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11969
_reflns_number_gt                4465
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-area 1.54 (Stoe, 2009)'
_computing_cell_refinement       'X-area 1.54 (Stoe, 2009)'
_computing_data_reduction        'X-area 1.54 (Stoe, 2009)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond 3.2i (Crystal Impact GbR, 2012)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
The low GooF value is connected with the limited quality of the data and 
the presence of weak reflections. The sum formula contains interstitial 
solvent molecules assessed based on the SQUEEZE output (1.25CH3OH and 1.5H2O).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11969
_refine_ls_number_parameters     796
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.1863
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_restrained_S_all      0.882
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.51761(7) 0.02071(6) 0.19399(4) 0.0472(2) Uani 1 1 d . . . . .
Co1 Co 0.49239(18) -0.24412(14) 0.14071(9) 0.0535(5) Uani 1 1 d . . . . .
Co2 Co 0.33472(17) -0.21544(14) 0.23894(9) 0.0516(5) Uani 1 1 d . . . . .
Co3 Co 0.77564(17) 0.15170(13) 0.33855(9) 0.0488(5) Uani 1 1 d . . . . .
Co4 Co 0.59233(18) 0.24349(13) 0.33687(8) 0.0508(5) Uani 1 1 d . . . . .
O1 O 0.6080(7) 0.1203(6) 0.3112(4) 0.041(2) Uani 1 1 d . . . . .
O2 O 0.4871(8) -0.1475(6) 0.2121(4) 0.050(2) Uani 1 1 d . . . . .
O1W O 0.6670(9) 0.1399(8) 0.1436(5) 0.082(3) Uani 1 1 d . . . . .
H1W1 H 0.7060 0.2003 0.1566 0.124 Uiso 1 1 d R U . . .
H2W1 H 0.5945 0.1270 0.1263 0.124 Uiso 1 1 d R U . . .
O2W O 0.3237(9) -0.0338(7) 0.1207(4) 0.071(3) Uani 1 1 d . . . . .
H1W2 H 0.3145 -0.0923 0.1149 0.107 Uiso 1 1 d R U . . .
H2W2 H 0.2697 -0.0118 0.1267 0.107 Uiso 1 1 d R U . . .
Cl1 Cl -0.0634(5) -0.2183(3) 0.4043(2) 0.0797(13) Uani 1 1 d . . . . .
O1A O 0.0622(12) -0.1738(9) 0.4428(6) 0.108(4) Uani 1 1 d . . . . .
O2A O -0.0714(11) -0.3063(8) 0.3634(5) 0.091(3) Uani 1 1 d . . . . .
O3A O -0.0849(15) -0.1586(11) 0.3649(7) 0.153(6) Uani 1 1 d . . . . .
O4A O -0.1490(10) -0.2371(8) 0.4470(5) 0.084(3) Uani 1 1 d . . . . .
Cl2 Cl 0.7223(4) 0.5107(3) 0.59808(18) 0.0565(10) Uani 1 1 d . . . . .
O1B O 0.5904(9) 0.4635(7) 0.5796(5) 0.075(3) Uani 1 1 d . . . . .
O2B O 0.7759(11) 0.5259(7) 0.5392(5) 0.087(3) Uani 1 1 d . . . . .
O3B O 0.7519(10) 0.6007(7) 0.6422(4) 0.079(3) Uani 1 1 d . . . . .
O4B O 0.7719(12) 0.4555(9) 0.6266(5) 0.116(5) Uani 1 1 d . . . . .
Cl3 Cl 0.7506(6) 0.3992(4) 0.1292(3) 0.1106(19) Uani 1 1 d . . . . .
O1C O 0.7238(14) 0.3425(8) 0.1750(6) 0.123(5) Uani 1 1 d . . . . .
O2C O 0.7257(14) 0.3255(10) 0.0614(6) 0.134(5) Uani 1 1 d . . . . .
O3C O 0.6593(12) 0.4422(9) 0.1195(5) 0.102(4) Uani 1 1 d . . . . .
O4C O 0.8699(12) 0.4666(9) 0.1396(6) 0.121(5) Uani 1 1 d . . . . .
N1 N 0.4900(11) -0.3420(8) 0.0697(5) 0.062(3) Uani 1 1 d . U . . .
O111 O 0.5273(9) -0.0729(7) 0.0960(4) 0.062(3) Uani 1 1 d . U . . .
N111 N 0.5265(10) -0.1593(9) 0.0826(5) 0.058(3) Uani 1 1 d . U . . .
C111 C 0.5700(15) -0.1320(11) -0.0255(6) 0.078(5) Uani 1 1 d . U . . .
H11A H 0.5500 -0.0751 -0.0137 0.117 Uiso 1 1 calc R U . . .
H11B H 0.5221 -0.1710 -0.0686 0.117 Uiso 1 1 calc R U . . .
H11C H 0.6577 -0.1106 -0.0273 0.117 Uiso 1 1 calc R U . . .
C211 C 0.5405(14) -0.1902(12) 0.0237(7) 0.067(4) Uani 1 1 d . U . . .
C311 C 0.5413(16) -0.2911(11) 0.0120(7) 0.078(4) Uani 1 1 d . U . . .
H31A H 0.6260 -0.2865 0.0107 0.093 Uiso 1 1 calc R U . . .
H31B H 0.4895 -0.3303 -0.0309 0.093 Uiso 1 1 calc R U . . .
O121 O 0.2538(8) -0.2492(6) 0.1453(4) 0.056(2) Uani 1 1 d . U . . .
N121 N 0.3237(11) -0.2860(8) 0.1142(5) 0.055(3) Uani 1 1 d . U . . .
C121 C 0.1348(13) -0.4257(12) 0.0463(6) 0.084(5) Uani 1 1 d . U . . .
H12A H 0.0927 -0.3861 0.0655 0.126 Uiso 1 1 calc R U . . .
H12B H 0.1075 -0.4872 0.0609 0.126 Uiso 1 1 calc R U . . .
H12C H 0.1155 -0.4389 -0.0019 0.126 Uiso 1 1 calc R U . . .
C221 C 0.2737(14) -0.3707(11) 0.0688(6) 0.058(3) Uani 1 1 d . U . . .
C321 C 0.3615(13) -0.4105(10) 0.0474(6) 0.058(3) Uani 1 1 d . U . . .
H32A H 0.3454 -0.4294 -0.0013 0.070 Uiso 1 1 calc R U . . .
H32B H 0.3484 -0.4699 0.0644 0.070 Uiso 1 1 calc R U . . .
O131 O 0.7561(8) -0.1521(6) 0.2051(4) 0.059(2) Uani 1 1 d . U . . .
H131 H 0.7355 -0.1064 0.2196 0.088 Uiso 1 1 calc R U . . .
N131 N 0.6574(11) -0.2262(8) 0.1620(5) 0.052(3) Uani 1 1 d . U . . .
C131 C 0.7980(15) -0.3130(11) 0.1559(8) 0.083(5) Uani 1 1 d . U . . .
H13A H 0.8595 -0.2528 0.1842 0.125 Uiso 1 1 calc R U . . .
H13B H 0.8282 -0.3283 0.1153 0.125 Uiso 1 1 calc R U . . .
H13C H 0.7830 -0.3662 0.1791 0.125 Uiso 1 1 calc R U . . .
C231 C 0.6812(14) -0.3002(11) 0.1393(7) 0.061(3) Uani 1 1 d . U . . .
C331 C 0.5774(14) -0.3818(11) 0.0953(7) 0.069(4) Uani 1 1 d . U . . .
H33A H 0.5367 -0.4320 0.1199 0.083 Uiso 1 1 calc R U . . .
H33B H 0.6067 -0.4120 0.0584 0.083 Uiso 1 1 calc R U . . .
N2 N 0.1921(10) -0.2819(8) 0.2707(5) 0.053(3) Uani 1 1 d . U . . .
O112 O 0.3678(8) -0.0143(7) 0.2669(5) 0.062(3) Uani 1 1 d . U . . .
N112 N 0.2858(10) -0.1103(8) 0.2585(5) 0.043(3) Uani 1 1 d . U . . .
C112 C 0.1132(14) -0.0633(11) 0.2709(7) 0.077(5) Uani 1 1 d . U . . .
H11D H 0.1765 0.0025 0.2774 0.116 Uiso 1 1 calc R U . . .
H11E H 0.0752 -0.0699 0.3104 0.116 Uiso 1 1 calc R U . . .
H11F H 0.0504 -0.0752 0.2329 0.116 Uiso 1 1 calc R U . . .
C212 C 0.1698(12) -0.1353(10) 0.2588(6) 0.049(3) Uani 1 1 d . U . . .
C312 C 0.1005(11) -0.2409(9) 0.2489(6) 0.047(3) Uani 1 1 d . U . . .
H31C H 0.0632 -0.2699 0.2020 0.057 Uiso 1 1 calc R U . . .
H31D H 0.0343 -0.2549 0.2757 0.057 Uiso 1 1 calc R U . . .
O122 O 0.4491(9) -0.3405(7) 0.1983(4) 0.063(3) Uani 1 1 d . U . . .
N122 N 0.3474(11) -0.3329(8) 0.2230(5) 0.051(3) Uani 1 1 d . U . . .
C122 C 0.2526(16) -0.5100(10) 0.2083(7) 0.079(5) Uani 1 1 d . U . . .
H12D H 0.3332 -0.5062 0.1993 0.118 Uiso 1 1 calc R U . . .
H12E H 0.1899 -0.5489 0.1695 0.118 Uiso 1 1 calc R U . . .
H12F H 0.2337 -0.5404 0.2460 0.118 Uiso 1 1 calc R U . . .
C222 C 0.2543(14) -0.4154(10) 0.2231(6) 0.055(3) Uani 1 1 d . U . . .
C322 C 0.1499(14) -0.3874(10) 0.2429(7) 0.066(4) Uani 1 1 d . U . . .
H32C H 0.0852 -0.4065 0.2038 0.080 Uiso 1 1 calc R U . . .
H32D H 0.1133 -0.4238 0.2761 0.080 Uiso 1 1 calc R U . . .
O132 O 0.5404(8) -0.1507(6) 0.3395(4) 0.056(3) Uani 1 1 d . U . . .
H132 H 0.5701 -0.1395 0.3054 0.083 Uiso 1 1 calc R U . . .
N132 N 0.4162(10) -0.1897(7) 0.3244(5) 0.046(3) Uani 1 1 d . U . . .
C132 C 0.3971(13) -0.2035(11) 0.4426(6) 0.067(4) Uani 1 1 d . U . . .
H13D H 0.4870 -0.1735 0.4502 0.101 Uiso 1 1 calc R U . . .
H13E H 0.3698 -0.2673 0.4541 0.101 Uiso 1 1 calc R U . . .
H13F H 0.3662 -0.1618 0.4700 0.101 Uiso 1 1 calc R U . . .
C232 C 0.3480(13) -0.2156(10) 0.3707(6) 0.054(3) Uani 1 1 d . U . . .
C332 C 0.2181(12) -0.2613(10) 0.3481(6) 0.054(3) Uani 1 1 d . U . . .
H33C H 0.1785 -0.2184 0.3666 0.065 Uiso 1 1 calc R U . . .
H33D H 0.1835 -0.3231 0.3630 0.065 Uiso 1 1 calc R U . . .
N3 N 0.9413(9) 0.1761(7) 0.3712(5) 0.046(2) Uani 1 1 d . U . . .
O113 O 0.6194(8) 0.0152(6) 0.4013(4) 0.055(2) Uani 1 1 d . U . . .
H113 H 0.5751 0.0375 0.3815 0.083 Uiso 1 1 calc R U . . .
N113 N 0.7386(10) 0.0570(7) 0.3897(5) 0.049(3) Uani 1 1 d . U . . .
C113 C 0.8008(13) -0.0318(10) 0.4626(7) 0.067(4) Uani 1 1 d . U . . .
H11G H 0.7139 -0.0579 0.4669 0.101 Uiso 1 1 calc R U . . .
H11H H 0.8511 0.0025 0.5061 0.101 Uiso 1 1 calc R U . . .
H11I H 0.8236 -0.0852 0.4446 0.101 Uiso 1 1 calc R U . . .
C213 C 0.8214(12) 0.0364(9) 0.4181(6) 0.045(3) Uani 1 1 d . U . . .
C313 C 0.9472(12) 0.0918(9) 0.3999(7) 0.058(3) Uani 1 1 d . U . . .
H31E H 1.0118 0.1167 0.4396 0.069 Uiso 1 1 calc R U . . .
H31F H 0.9676 0.0476 0.3671 0.069 Uiso 1 1 calc R U . . .
O123 O 0.6877(9) 0.2637(6) 0.4237(4) 0.052(2) Uani 1 1 d . U . . .
N123 N 0.7889(11) 0.2432(7) 0.4122(5) 0.049(3) Uani 1 1 d . U . . .
C123 C 0.9263(14) 0.3740(10) 0.5080(6) 0.067(4) Uani 1 1 d . U . . .
H12G H 0.8662 0.4035 0.5055 0.100 Uiso 1 1 calc R U . . .
H12H H 1.0087 0.4236 0.5103 0.100 Uiso 1 1 calc DR U . . .
H12I H 0.9238 0.3469 0.5476 0.100 Uiso 1 1 calc R U . . .
C223 C 0.8958(14) 0.2930(9) 0.4469(6) 0.051(3) Uani 1 1 d . U . . .
C323 C 0.9916(13) 0.2674(9) 0.4237(6) 0.059(3) Uani 1 1 d . U . . .
H32E H 1.0409 0.2587 0.4612 0.071 Uiso 1 1 calc R U . . .
H32F H 1.0466 0.3212 0.4061 0.071 Uiso 1 1 calc R U . . .
O133 O 0.7060(8) 0.0032(6) 0.2211(4) 0.050(2) Uani 1 1 d . U . . .
N133 N 0.7988(10) 0.0713(7) 0.2641(5) 0.040(2) Uani 1 1 d . U . . .
C133 C 0.9483(14) 0.0646(10) 0.1934(7) 0.072(4) Uani 1 1 d . U . . .
H13G H 0.8774 0.0151 0.1623 0.108 Uiso 1 1 calc R U . . .
H13H H 1.0083 0.0371 0.2040 0.108 Uiso 1 1 calc R U . . .
H13I H 0.9862 0.1203 0.1735 0.108 Uiso 1 1 calc R U . . .
C233 C 0.9065(14) 0.0978(10) 0.2562(7) 0.055(3) Uani 1 1 d . U . . .
C333 C 1.0034(12) 0.1786(9) 0.3123(6) 0.055(3) Uani 1 1 d . U . . .
H33E H 1.0778 0.1650 0.3208 0.066 Uiso 1 1 calc R U . . .
H33F H 1.0273 0.2429 0.3007 0.066 Uiso 1 1 calc R U . . .
N4 N 0.5859(11) 0.3705(8) 0.3588(5) 0.056(3) Uani 1 1 d . U . . .
O114 O 0.4699(9) 0.1552(7) 0.2047(4) 0.061(3) Uani 1 1 d . U . . .
N114 N 0.5017(10) 0.2312(8) 0.2533(5) 0.047(3) Uani 1 1 d . U . . .
C114 C 0.3901(16) 0.2993(12) 0.1855(6) 0.088(6) Uani 1 1 d . U . . .
H11K H 0.3767 0.2411 0.1523 0.132 Uiso 1 1 calc R U . . .
H11L H 0.4348 0.3574 0.1692 0.132 Uiso 1 1 calc R U . . .
H11M H 0.3107 0.2993 0.1940 0.132 Uiso 1 1 calc R U . . .
C214 C 0.4634(15) 0.2998(11) 0.2479(7) 0.068(4) Uani 1 1 d . U . . .
C314 C 0.4994(14) 0.3790(10) 0.3043(6) 0.062(4) Uani 1 1 d . U . . .
H31G H 0.4253 0.3802 0.3213 0.074 Uiso 1 1 calc R U . . .
H31H H 0.5402 0.4410 0.2906 0.074 Uiso 1 1 calc R U . . .
O124 O 0.8108(8) 0.2541(6) 0.2907(4) 0.057(2) Uani 1 1 d . U . . .
N124 N 0.7412(10) 0.3042(8) 0.3123(5) 0.052(3) Uani 1 1 d . U . . .
C124 C 0.9193(15) 0.4623(11) 0.3224(7) 0.078(5) Uani 1 1 d . U . . .
H12K H 0.9563 0.4224 0.2981 0.117 Uiso 1 1 calc R U . . .
H12L H 0.9702 0.4955 0.3658 0.117 Uiso 1 1 calc R U . . .
H12M H 0.9140 0.5106 0.2978 0.117 Uiso 1 1 calc R U . . .
C224 C 0.7930(15) 0.3985(11) 0.3306(6) 0.059(3) Uani 1 1 d . U . . .
C324 C 0.7188(14) 0.4464(10) 0.3662(6) 0.062(3) Uani 1 1 d . U . . .
H32G H 0.7184 0.5018 0.3471 0.074 Uiso 1 1 calc R U . . .
H32H H 0.7560 0.4715 0.4134 0.074 Uiso 1 1 calc R U . . .
O134 O 0.3570(9) 0.1133(7) 0.3692(4) 0.061(3) Uani 1 1 d . U . . .
H134 H 0.3708 0.0735 0.3415 0.092 Uiso 1 1 calc R U . . .
N134 N 0.4496(11) 0.2076(9) 0.3761(5) 0.049(3) Uani 1 1 d . U . . .
C134 C 0.3416(13) 0.2640(10) 0.4584(6) 0.060(4) Uani 1 1 d . U . . .
H13K H 0.2827 0.1961 0.4484 0.091 Uiso 1 1 calc R U . . .
H13L H 0.2990 0.3056 0.4490 0.091 Uiso 1 1 calc R U . . .
H13M H 0.3792 0.2833 0.5051 0.091 Uiso 1 1 calc R U . . .
C234 C 0.4373(13) 0.2744(10) 0.4176(6) 0.048(3) Uani 1 1 d . U . . .
C334 C 0.5396(13) 0.3740(10) 0.4221(6) 0.056(3) Uani 1 1 d . U . . .
H33G H 0.5073 0.4254 0.4294 0.067 Uiso 1 1 calc R U . . .
H33H H 0.6064 0.3881 0.4592 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O114 2.302(9) . ?
Gd1 O111 2.331(9) . ?
Gd1 O133 2.386(9) . ?
Gd1 O2W 2.417(10) . ?
Gd1 O112 2.424(10) . ?
Gd1 O1W 2.479(9) . ?
Gd1 O2 2.543(8) . ?
Gd1 O1 2.548(8) . ?
Gd1 H2W1 2.3133 . ?
Gd1 H1W2 2.5941 . ?
Co1 N121 1.863(12) . ?
Co1 N111 1.877(11) . ?
Co1 N131 1.881(12) . ?
Co1 N1 1.910(11) . ?
Co1 O2 1.936(8) . ?
Co1 O122 1.999(9) . ?
Co2 N122 1.827(11) . ?
Co2 N132 1.853(10) . ?
Co2 N2 1.873(11) . ?
Co2 N112 1.894(10) . ?
Co2 O2 1.916(9) . ?
Co2 O121 1.989(8) . ?
Co3 N123 1.846(11) . ?
Co3 O1 1.879(8) . ?
Co3 N113 1.881(10) . ?
Co3 N3 1.902(10) . ?
Co3 N133 1.922(10) . ?
Co3 O124 1.925(9) . ?
Co4 N124 1.837(11) . ?
Co4 N134 1.895(12) . ?
Co4 N114 1.904(10) . ?
Co4 N4 1.942(11) . ?
Co4 O1 1.944(8) . ?
Co4 O123 1.958(8) . ?
O1W H1W1 0.8412 . ?
O1W H2W1 0.8408 . ?
O2W H1W2 0.8400 . ?
O2W H2W2 0.8402 . ?
Cl1 O3A 1.394(12) . ?
Cl1 O4A 1.401(10) . ?
Cl1 O2A 1.428(11) . ?
Cl1 O1A 1.477(13) . ?
Cl2 O4B 1.371(9) . ?
Cl2 O3B 1.415(9) . ?
Cl2 O1B 1.444(10) . ?
Cl2 O2B 1.453(10) . ?
Cl3 O1C 1.375(11) . ?
Cl3 O4C 1.378(12) . ?
Cl3 O3C 1.479(12) . ?
Cl3 O2C 1.579(13) . ?
N1 C321 1.469(16) . ?
N1 C331 1.487(16) . ?
N1 C311 1.588(17) . ?
O111 N111 1.294(13) . ?
N111 C211 1.292(16) . ?
C111 C211 1.448(17) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C211 C311 1.517(19) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
O121 N121 1.328(13) . ?
N121 C221 1.351(16) . ?
C121 C221 1.532(19) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C221 C321 1.463(19) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
O131 N131 1.390(13) . ?
O131 H131 0.8400 . ?
N131 C231 1.289(16) . ?
C131 C231 1.494(19) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C231 C331 1.473(18) . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
N2 C322 1.482(16) . ?
N2 C312 1.515(14) . ?
N2 C332 1.573(14) . ?
O112 N112 1.390(12) . ?
N112 C212 1.291(15) . ?
C112 C212 1.488(17) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C212 C312 1.473(17) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
O122 N122 1.399(13) . ?
N122 C222 1.330(16) . ?
C122 C222 1.411(17) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C222 C322 1.53(2) . ?
C322 H32C 0.9900 . ?
C322 H32D 0.9900 . ?
O132 N132 1.356(13) . ?
O132 H132 0.8400 . ?
N132 C232 1.338(15) . ?
C132 C232 1.514(16) . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C232 C332 1.433(17) . ?
C332 H33C 0.9900 . ?
C332 H33D 0.9900 . ?
N3 C333 1.495(15) . ?
N3 C323 1.495(15) . ?
N3 C313 1.523(14) . ?
O113 N113 1.388(13) . ?
O113 H113 0.8400 . ?
N113 C213 1.267(13) . ?
C113 C213 1.475(15) . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C213 C313 1.542(17) . ?
C313 H31E 0.9900 . ?
C313 H31F 0.9900 . ?
O123 N123 1.388(13) . ?
N123 C223 1.281(16) . ?
C123 C223 1.528(18) . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C223 C323 1.439(18) . ?
C323 H32E 0.9900 . ?
C323 H32F 0.9900 . ?
O133 N133 1.321(12) . ?
N133 C233 1.231(15) . ?
C133 C233 1.524(18) . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C233 C333 1.555(17) . ?
C333 H33E 0.9900 . ?
C333 H33F 0.9900 . ?
N4 C334 1.482(15) . ?
N4 C314 1.517(15) . ?
N4 C324 1.547(17) . ?
O114 N114 1.311(12) . ?
N114 C214 1.302(15) . ?
C114 C214 1.497(16) . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C214 C314 1.437(17) . ?
C314 H31G 0.9900 . ?
C314 H31H 0.9900 . ?
O124 N124 1.381(12) . ?
N124 C224 1.300(16) . ?
C124 C224 1.50(2) . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C124 H12M 0.9800 . ?
C224 C324 1.517(18) . ?
C324 H32G 0.9900 . ?
C324 H32H 0.9900 . ?
O134 N134 1.419(13) . ?
O134 H134 0.8400 . ?
N134 C234 1.285(15) . ?
C134 C234 1.466(17) . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C234 C334 1.529(18) . ?
C334 H33G 0.9900 . ?
C334 H33H 0.9900 . ?

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
_geom_angle_publ_flag
O114 Gd1 O111 126.5(3) . . ?
O114 Gd1 O133 131.9(3) . . ?
O111 Gd1 O133 77.9(3) . . ?
O114 Gd1 O2W 75.6(3) . . ?
O111 Gd1 O2W 71.7(3) . . ?
O133 Gd1 O2W 148.3(3) . . ?
O114 Gd1 O112 78.1(3) . . ?
O111 Gd1 O112 130.7(3) . . ?
O133 Gd1 O112 119.6(3) . . ?
O2W Gd1 O112 76.4(3) . . ?
O114 Gd1 O1W 73.0(3) . . ?
O111 Gd1 O1W 76.1(4) . . ?
O133 Gd1 O1W 75.4(3) . . ?
O2W Gd1 O1W 105.0(3) . . ?
O112 Gd1 O1W 149.5(3) . . ?
O114 Gd1 O2 152.9(3) . . ?
O111 Gd1 O2 71.4(3) . . ?
O133 Gd1 O2 66.8(3) . . ?
O2W Gd1 O2 94.7(3) . . ?
O112 Gd1 O2 74.9(3) . . ?
O1W Gd1 O2 134.1(3) . . ?
O114 Gd1 O1 72.6(3) . . ?
O111 Gd1 O1 152.3(3) . . ?
O133 Gd1 O1 74.6(3) . . ?
O2W Gd1 O1 136.0(3) . . ?
O112 Gd1 O1 67.9(3) . . ?
O1W Gd1 O1 94.0(3) . . ?
O2 Gd1 O1 99.9(2) . . ?
O114 Gd1 H2W1 62.8 . . ?
O111 Gd1 H2W1 73.5 . . ?
O133 Gd1 H2W1 94.1 . . ?
O2W Gd1 H2W1 85.7 . . ?
O112 Gd1 H2W1 140.1 . . ?
O1W Gd1 H2W1 19.8 . . ?
O2 Gd1 H2W1 142.8 . . ?
O1 Gd1 H2W1 105.4 . . ?
O114 Gd1 H1W2 94.1 . . ?
O111 Gd1 H1W2 61.3 . . ?
O133 Gd1 H1W2 132.0 . . ?
O2W Gd1 H1W2 18.9 . . ?
O112 Gd1 H1W2 76.6 . . ?
O1W Gd1 H1W2 114.5 . . ?
O2 Gd1 H1W2 76.5 . . ?
O1 Gd1 H1W2 143.9 . . ?
H2W1 Gd1 H1W2 97.2 . . ?
N121 Co1 N111 92.0(5) . . ?
N121 Co1 N131 169.4(5) . . ?
N111 Co1 N131 93.4(5) . . ?
N121 Co1 N1 88.1(5) . . ?
N111 Co1 N1 87.1(5) . . ?
N131 Co1 N1 83.0(5) . . ?
N121 Co1 O2 89.4(4) . . ?
N111 Co1 O2 93.5(5) . . ?
N131 Co1 O2 99.3(4) . . ?
N1 Co1 O2 177.5(5) . . ?
N121 Co1 O122 85.7(4) . . ?
N111 Co1 O122 176.7(5) . . ?
N131 Co1 O122 88.5(4) . . ?
N1 Co1 O122 90.4(4) . . ?
O2 Co1 O122 88.9(4) . . ?
N122 Co2 N132 89.4(4) . . ?
N122 Co2 N2 84.6(5) . . ?
N132 Co2 N2 86.1(5) . . ?
N122 Co2 N112 167.2(5) . . ?
N132 Co2 N112 92.4(4) . . ?
N2 Co2 N112 82.8(5) . . ?
N122 Co2 O2 94.4(5) . . ?
N132 Co2 O2 90.0(4) . . ?
N2 Co2 O2 176.0(4) . . ?
N112 Co2 O2 98.3(4) . . ?
N122 Co2 O121 86.9(4) . . ?
N132 Co2 O121 175.8(4) . . ?
N2 Co2 O121 95.5(4) . . ?
N112 Co2 O121 91.7(4) . . ?
O2 Co2 O121 88.3(3) . . ?
N123 Co3 O1 93.8(4) . . ?
N123 Co3 N113 89.1(4) . . ?
O1 Co3 N113 91.1(4) . . ?
N123 Co3 N3 85.5(5) . . ?
O1 Co3 N3 175.1(4) . . ?
N113 Co3 N3 84.0(4) . . ?
N123 Co3 N133 167.8(5) . . ?
O1 Co3 N133 97.4(4) . . ?
N113 Co3 N133 95.2(4) . . ?
N3 Co3 N133 83.6(4) . . ?
N123 Co3 O124 87.2(4) . . ?
O1 Co3 O124 88.0(4) . . ?
N113 Co3 O124 176.1(4) . . ?
N3 Co3 O124 96.9(4) . . ?
N133 Co3 O124 88.7(4) . . ?
N124 Co4 N134 167.1(5) . . ?
N124 Co4 N114 93.3(4) . . ?
N134 Co4 N114 92.5(4) . . ?
N124 Co4 N4 87.3(5) . . ?
N134 Co4 N4 81.7(5) . . ?
N114 Co4 N4 85.3(5) . . ?
N124 Co4 O1 88.7(4) . . ?
N134 Co4 O1 102.4(4) . . ?
N114 Co4 O1 93.7(4) . . ?
N4 Co4 O1 175.8(4) . . ?
N124 Co4 O123 85.7(4) . . ?
N134 Co4 O123 87.9(4) . . ?
N114 Co4 O123 176.9(4) . . ?
N4 Co4 O123 91.7(4) . . ?
O1 Co4 O123 89.2(3) . . ?
Co3 O1 Co4 103.5(4) . . ?
Co3 O1 Gd1 115.8(3) . . ?
Co4 O1 Gd1 118.9(3) . . ?
Co2 O2 Co1 102.3(4) . . ?
Co2 O2 Gd1 114.5(4) . . ?
Co1 O2 Gd1 119.7(4) . . ?
Gd1 O1W H1W1 130.6 . . ?
Gd1 O1W H2W1 68.9 . . ?
H1W1 O1W H2W1 110.4 . . ?
Gd1 O2W H1W2 92.6 . . ?
Gd1 O2W H2W2 124.3 . . ?
H1W2 O2W H2W2 126.9 . . ?
O3A Cl1 O4A 109.3(7) . . ?
O3A Cl1 O2A 109.6(8) . . ?
O4A Cl1 O2A 111.1(7) . . ?
O3A Cl1 O1A 111.9(10) . . ?
O4A Cl1 O1A 109.7(7) . . ?
O2A Cl1 O1A 105.2(7) . . ?
O4B Cl2 O3B 110.0(7) . . ?
O4B Cl2 O1B 112.8(8) . . ?
O3B Cl2 O1B 108.3(7) . . ?
O4B Cl2 O2B 106.2(8) . . ?
O3B Cl2 O2B 110.6(6) . . ?
O1B Cl2 O2B 109.0(6) . . ?
O1C Cl3 O4C 115.2(9) . . ?
O1C Cl3 O3C 110.8(9) . . ?
O4C Cl3 O3C 112.9(9) . . ?
O1C Cl3 O2C 105.1(8) . . ?
O4C Cl3 O2C 108.4(9) . . ?
O3C Cl3 O2C 103.6(8) . . ?
C321 N1 C331 116.9(11) . . ?
C321 N1 C311 110.0(11) . . ?
C331 N1 C311 108.2(12) . . ?
C321 N1 Co1 107.2(9) . . ?
C331 N1 Co1 106.1(8) . . ?
C311 N1 Co1 108.2(8) . . ?
N111 O111 Gd1 131.1(7) . . ?
C211 N111 O111 116.8(12) . . ?
C211 N111 Co1 119.2(11) . . ?
O111 N111 Co1 123.7(9) . . ?
C211 C111 H11A 109.5 . . ?
C211 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C211 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
N111 C211 C111 125.0(15) . . ?
N111 C211 C311 113.8(13) . . ?
C111 C211 C311 120.7(13) . . ?
C211 C311 N1 109.4(12) . . ?
C211 C311 H31A 109.8 . . ?
N1 C311 H31A 109.8 . . ?
C211 C311 H31B 109.8 . . ?
N1 C311 H31B 109.8 . . ?
H31A C311 H31B 108.3 . . ?
N121 O121 Co2 102.5(7) . . ?
O121 N121 C221 121.1(12) . . ?
O121 N121 Co1 124.1(8) . . ?
C221 N121 Co1 113.4(10) . . ?
C221 C121 H12A 109.5 . . ?
C221 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C221 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
N121 C221 C321 114.8(13) . . ?
N121 C221 C121 122.6(14) . . ?
C321 C221 C121 122.4(13) . . ?
C221 C321 N1 113.3(12) . . ?
C221 C321 H32A 108.9 . . ?
N1 C321 H32A 108.9 . . ?
C221 C321 H32B 108.9 . . ?
N1 C321 H32B 108.9 . . ?
H32A C321 H32B 107.7 . . ?
N131 O131 H131 109.5 . . ?
C231 N131 O131 113.0(12) . . ?
C231 N131 Co1 115.0(11) . . ?
O131 N131 Co1 131.5(8) . . ?
C231 C131 H13A 109.5 . . ?
C231 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C231 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
N131 C231 C331 114.6(15) . . ?
N131 C231 C131 127.1(15) . . ?
C331 C231 C131 118.2(13) . . ?
C231 C331 N1 107.3(12) . . ?
C231 C331 H33A 110.2 . . ?
N1 C331 H33A 110.2 . . ?
C231 C331 H33B 110.2 . . ?
N1 C331 H33B 110.2 . . ?
H33A C331 H33B 108.5 . . ?
C322 N2 C312 112.8(10) . . ?
C322 N2 C332 109.9(10) . . ?
C312 N2 C332 109.1(10) . . ?
C322 N2 Co2 108.9(9) . . ?
C312 N2 Co2 105.6(8) . . ?
C332 N2 Co2 110.4(7) . . ?
N112 O112 Gd1 117.5(7) . . ?
C212 N112 O112 123.1(11) . . ?
C212 N112 Co2 114.8(9) . . ?
O112 N112 Co2 121.9(8) . . ?
C212 C112 H11D 109.5 . . ?
C212 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C212 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
N112 C212 C312 113.7(12) . . ?
N112 C212 C112 122.8(13) . . ?
C312 C212 C112 123.4(13) . . ?
C212 C312 N2 106.2(10) . . ?
C212 C312 H31C 110.5 . . ?
N2 C312 H31C 110.5 . . ?
C212 C312 H31D 110.5 . . ?
N2 C312 H31D 110.5 . . ?
H31C C312 H31D 108.7 . . ?
N122 O122 Co1 104.6(7) . . ?
C222 N122 O122 117.0(11) . . ?
C222 N122 Co2 122.2(11) . . ?
O122 N122 Co2 119.7(8) . . ?
C222 C122 H12D 109.5 . . ?
C222 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C222 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
N122 C222 C122 126.7(15) . . ?
N122 C222 C322 106.4(12) . . ?
C122 C222 C322 126.9(14) . . ?
N2 C322 C222 112.4(12) . . ?
N2 C322 H32C 109.1 . . ?
C222 C322 H32C 109.1 . . ?
N2 C322 H32D 109.1 . . ?
C222 C322 H32D 109.1 . . ?
H32C C322 H32D 107.9 . . ?
N132 O132 H132 109.5 . . ?
C232 N132 O132 120.6(10) . . ?
C232 N132 Co2 117.6(9) . . ?
O132 N132 Co2 121.8(8) . . ?
C232 C132 H13D 109.5 . . ?
C232 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C232 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
N132 C232 C332 115.5(12) . . ?
N132 C232 C132 125.6(12) . . ?
C332 C232 C132 118.8(12) . . ?
C232 C332 N2 109.0(11) . . ?
C232 C332 H33C 109.9 . . ?
N2 C332 H33C 109.9 . . ?
C232 C332 H33D 109.9 . . ?
N2 C332 H33D 109.9 . . ?
H33C C332 H33D 108.3 . . ?
C333 N3 C323 115.9(10) . . ?
C333 N3 C313 107.3(10) . . ?
C323 N3 C313 109.9(10) . . ?
C333 N3 Co3 105.6(7) . . ?
C323 N3 Co3 107.8(8) . . ?
C313 N3 Co3 110.2(8) . . ?
N113 O113 H113 109.5 . . ?
C213 N113 O113 119.3(10) . . ?
C213 N113 Co3 121.6(10) . . ?
O113 N113 Co3 118.8(7) . . ?
C213 C113 H11G 109.5 . . ?
C213 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C213 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
N113 C213 C113 124.7(12) . . ?
N113 C213 C313 111.2(11) . . ?
C113 C213 C313 124.1(11) . . ?
N3 C313 C213 108.6(10) . . ?
N3 C313 H31E 110.0 . . ?
C213 C313 H31E 110.0 . . ?
N3 C313 H31F 110.0 . . ?
C213 C313 H31F 110.0 . . ?
H31E C313 H31F 108.3 . . ?
N123 O123 Co4 106.2(6) . . ?
C223 N123 O123 122.2(11) . . ?
C223 N123 Co3 117.8(10) . . ?
O123 N123 Co3 119.5(8) . . ?
C223 C123 H12G 109.5 . . ?
C223 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C223 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
N123 C223 C323 114.4(13) . . ?
N123 C223 C123 125.7(14) . . ?
C323 C223 C123 120.0(13) . . ?
C223 C323 N3 111.9(11) . . ?
C223 C323 H32E 109.2 . . ?
N3 C323 H32E 109.2 . . ?
C223 C323 H32F 109.2 . . ?
N3 C323 H32F 109.2 . . ?
H32E C323 H32F 107.9 . . ?
N133 O133 Gd1 121.5(7) . . ?
C233 N133 O133 123.7(12) . . ?
C233 N133 Co3 113.2(10) . . ?
O133 N133 Co3 122.5(8) . . ?
C233 C133 H13G 109.5 . . ?
C233 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C233 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
N133 C233 C133 124.6(13) . . ?
N133 C233 C333 116.4(13) . . ?
C133 C233 C333 118.7(12) . . ?
N3 C333 C233 104.9(11) . . ?
N3 C333 H33E 110.8 . . ?
C233 C333 H33E 110.8 . . ?
N3 C333 H33F 110.8 . . ?
C233 C333 H33F 110.8 . . ?
H33E C333 H33F 108.8 . . ?
C334 N4 C314 111.7(11) . . ?
C334 N4 C324 111.8(10) . . ?
C314 N4 C324 112.3(10) . . ?
C334 N4 Co4 105.3(8) . . ?
C314 N4 Co4 108.7(8) . . ?
C324 N4 Co4 106.7(8) . . ?
N114 O114 Gd1 131.2(7) . . ?
C214 N114 O114 120.3(11) . . ?
C214 N114 Co4 116.2(10) . . ?
O114 N114 Co4 123.3(7) . . ?
C214 C114 H11K 109.5 . . ?
C214 C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C214 C114 H11M 109.5 . . ?
H11K C114 H11M 109.5 . . ?
H11L C114 H11M 109.5 . . ?
N114 C214 C314 116.7(12) . . ?
N114 C214 C114 122.2(13) . . ?
C314 C214 C114 121.0(12) . . ?
C214 C314 N4 112.1(11) . . ?
C214 C314 H31G 109.2 . . ?
N4 C314 H31G 109.2 . . ?
C214 C314 H31H 109.2 . . ?
N4 C314 H31H 109.2 . . ?
H31G C314 H31H 107.9 . . ?
N124 O124 Co3 104.5(7) . . ?
C224 N124 O124 118.9(12) . . ?
C224 N124 Co4 117.1(10) . . ?
O124 N124 Co4 122.0(8) . . ?
C224 C124 H12K 109.5 . . ?
C224 C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C224 C124 H12M 109.5 . . ?
H12K C124 H12M 109.5 . . ?
H12L C124 H12M 109.5 . . ?
N124 C224 C124 126.4(14) . . ?
N124 C224 C324 115.6(13) . . ?
C124 C224 C324 117.9(13) . . ?
C224 C324 N4 108.8(11) . . ?
C224 C324 H32G 109.9 . . ?
N4 C324 H32G 109.9 . . ?
C224 C324 H32H 109.9 . . ?
N4 C324 H32H 109.9 . . ?
H32G C324 H32H 108.3 . . ?
N134 O134 H134 109.5 . . ?
C234 N134 O134 114.5(12) . . ?
C234 N134 Co4 117.4(11) . . ?
O134 N134 Co4 127.9(8) . . ?
C234 C134 H13K 109.5 . . ?
C234 C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C234 C134 H13M 109.5 . . ?
H13K C134 H13M 109.5 . . ?
H13L C134 H13M 109.5 . . ?
N134 C234 C134 127.9(14) . . ?
N134 C234 C334 111.6(13) . . ?
C134 C234 C334 120.4(12) . . ?
N4 C334 C234 107.1(11) . . ?
N4 C334 H33G 110.3 . . ?
C234 C334 H33G 110.3 . . ?
N4 C334 H33H 110.3 . . ?
C234 C334 H33H 110.3 . . ?
H33G C334 H33H 108.6 . . ?

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
_geom_torsion_publ_flag
N123 Co3 O1 Co4 34.7(4) . . . . ?
N113 Co3 O1 Co4 123.8(4) . . . . ?
N133 Co3 O1 Co4 -140.8(4) . . . . ?
O124 Co3 O1 Co4 -52.4(4) . . . . ?
N123 Co3 O1 Gd1 166.6(4) . . . . ?
N113 Co3 O1 Gd1 -104.2(4) . . . . ?
N133 Co3 O1 Gd1 -8.8(4) . . . . ?
O124 Co3 O1 Gd1 79.5(4) . . . . ?
Gd1 O111 N111 C211 -176.0(10) . . . . ?
Gd1 O111 N111 Co1 9.8(16) . . . . ?
N121 Co1 N111 C211 -90.8(12) . . . . ?
N131 Co1 N111 C211 80.0(12) . . . . ?
N1 Co1 N111 C211 -2.8(12) . . . . ?
O2 Co1 N111 C211 179.6(12) . . . . ?
N121 Co1 N111 O111 83.3(11) . . . . ?
N131 Co1 N111 O111 -105.9(11) . . . . ?
N1 Co1 N111 O111 171.3(11) . . . . ?
O2 Co1 N111 O111 -6.3(11) . . . . ?
O111 N111 C211 C111 7(2) . . . . ?
Co1 N111 C211 C111 -178.4(12) . . . . ?
O111 N111 C211 C311 178.8(13) . . . . ?
Co1 N111 C211 C311 -6.7(18) . . . . ?
N111 C211 C311 N1 14.7(19) . . . . ?
C111 C211 C311 N1 -173.1(13) . . . . ?
C321 N1 C311 C211 100.8(14) . . . . ?
C331 N1 C311 C211 -130.4(13) . . . . ?
Co1 N1 C311 C211 -15.9(15) . . . . ?
Co2 O121 N121 C221 132.4(10) . . . . ?
Co2 O121 N121 Co1 -33.4(10) . . . . ?
N111 Co1 N121 O121 -95.2(10) . . . . ?
N131 Co1 N121 O121 144(2) . . . . ?
N1 Co1 N121 O121 177.8(10) . . . . ?
O2 Co1 N121 O121 -1.7(10) . . . . ?
O122 Co1 N121 O121 87.2(10) . . . . ?
N111 Co1 N121 C221 97.9(9) . . . . ?
N131 Co1 N121 C221 -23(3) . . . . ?
N1 Co1 N121 C221 10.9(9) . . . . ?
O2 Co1 N121 C221 -168.6(9) . . . . ?
O122 Co1 N121 C221 -79.6(9) . . . . ?
O121 N121 C221 C321 -169.8(10) . . . . ?
Co1 N121 C221 C321 -2.5(14) . . . . ?
O121 N121 C221 C121 4.7(19) . . . . ?
Co1 N121 C221 C121 172.0(10) . . . . ?
N121 C221 C321 N1 -11.0(16) . . . . ?
C121 C221 C321 N1 174.5(11) . . . . ?
C331 N1 C321 C221 137.0(12) . . . . ?
C311 N1 C321 C221 -99.1(13) . . . . ?
Co1 N1 C321 C221 18.2(13) . . . . ?
N121 Co1 N131 C231 11(3) . . . . ?
N111 Co1 N131 C231 -109.6(10) . . . . ?
N1 Co1 N131 C231 -23.0(10) . . . . ?
O2 Co1 N131 C231 156.2(9) . . . . ?
O122 Co1 N131 C231 67.6(10) . . . . ?
N121 Co1 N131 O131 -160(2) . . . . ?
N111 Co1 N131 O131 80.0(10) . . . . ?
N1 Co1 N131 O131 166.7(10) . . . . ?
O2 Co1 N131 O131 -14.1(10) . . . . ?
O122 Co1 N131 O131 -102.7(10) . . . . ?
O131 N131 C231 C331 177.8(10) . . . . ?
Co1 N131 C231 C331 5.7(15) . . . . ?
O131 N131 C231 C131 2(2) . . . . ?
Co1 N131 C231 C131 -170.4(12) . . . . ?
N131 C231 C331 N1 21.3(16) . . . . ?
C131 C231 C331 N1 -162.3(12) . . . . ?
C321 N1 C331 C231 -156.3(11) . . . . ?
C311 N1 C331 C231 79.0(13) . . . . ?
Co1 N1 C331 C231 -36.9(12) . . . . ?
N122 Co2 N2 C322 -20.6(8) . . . . ?
N132 Co2 N2 C322 -110.4(8) . . . . ?
N112 Co2 N2 C322 156.8(8) . . . . ?
O121 Co2 N2 C322 65.8(8) . . . . ?
N122 Co2 N2 C312 -142.0(8) . . . . ?
N132 Co2 N2 C312 128.2(8) . . . . ?
N112 Co2 N2 C312 35.4(7) . . . . ?
O121 Co2 N2 C312 -55.6(8) . . . . ?
N122 Co2 N2 C332 100.2(8) . . . . ?
N132 Co2 N2 C332 10.4(8) . . . . ?
N112 Co2 N2 C332 -82.5(8) . . . . ?
O121 Co2 N2 C332 -173.5(8) . . . . ?
Gd1 O112 N112 C212 -135.7(10) . . . . ?
Gd1 O112 N112 Co2 39.3(9) . . . . ?
N122 Co2 N112 C212 -13(2) . . . . ?
N132 Co2 N112 C212 -110.2(9) . . . . ?
N2 Co2 N112 C212 -24.5(9) . . . . ?
O2 Co2 N112 C212 159.4(8) . . . . ?
O121 Co2 N112 C212 70.8(9) . . . . ?
N122 Co2 N112 O112 172.0(16) . . . . ?
N132 Co2 N112 O112 74.3(9) . . . . ?
N2 Co2 N112 O112 160.1(9) . . . . ?
O2 Co2 N112 O112 -16.0(9) . . . . ?
O121 Co2 N112 O112 -104.6(8) . . . . ?
O112 N112 C212 C312 180.0(9) . . . . ?
Co2 N112 C212 C312 4.6(14) . . . . ?
O112 N112 C212 C112 -2.6(19) . . . . ?
Co2 N112 C212 C112 -178.0(10) . . . . ?
N112 C212 C312 N2 24.0(14) . . . . ?
C112 C212 C312 N2 -153.5(12) . . . . ?
C322 N2 C312 C212 -159.7(11) . . . . ?
C332 N2 C312 C212 77.8(12) . . . . ?
Co2 N2 C312 C212 -40.9(11) . . . . ?
Co1 O122 N122 C222 135.6(9) . . . . ?
Co1 O122 N122 Co2 -33.1(9) . . . . ?
N132 Co2 N122 C222 101.1(10) . . . . ?
N2 Co2 N122 C222 15.0(10) . . . . ?
N112 Co2 N122 C222 3(3) . . . . ?
O2 Co2 N122 C222 -168.9(10) . . . . ?
O121 Co2 N122 C222 -80.8(10) . . . . ?
N132 Co2 N122 O122 -90.7(8) . . . . ?
N2 Co2 N122 O122 -176.9(8) . . . . ?
N112 Co2 N122 O122 171.2(16) . . . . ?
O2 Co2 N122 O122 -0.8(8) . . . . ?
O121 Co2 N122 O122 87.3(8) . . . . ?
O122 N122 C222 C122 8.3(19) . . . . ?
Co2 N122 C222 C122 176.8(11) . . . . ?
O122 N122 C222 C322 -172.2(9) . . . . ?
Co2 N122 C222 C322 -3.8(14) . . . . ?
C312 N2 C322 C222 141.1(11) . . . . ?
C332 N2 C322 C222 -96.9(12) . . . . ?
Co2 N2 C322 C222 24.2(12) . . . . ?
N122 C222 C322 N2 -13.7(14) . . . . ?
C122 C222 C322 N2 165.7(12) . . . . ?
N122 Co2 N132 C232 -91.3(10) . . . . ?
N2 Co2 N132 C232 -6.7(10) . . . . ?
N112 Co2 N132 C232 75.9(10) . . . . ?
O2 Co2 N132 C232 174.3(9) . . . . ?
N122 Co2 N132 O132 85.3(9) . . . . ?
N2 Co2 N132 O132 169.9(9) . . . . ?
N112 Co2 N132 O132 -107.5(9) . . . . ?
O2 Co2 N132 O132 -9.1(9) . . . . ?
O132 N132 C232 C332 -176.4(11) . . . . ?
Co2 N132 C232 C332 0.3(16) . . . . ?
O132 N132 C232 C132 1.5(19) . . . . ?
Co2 N132 C232 C132 178.2(10) . . . . ?
N132 C232 C332 N2 8.0(16) . . . . ?
C132 C232 C332 N2 -170.1(11) . . . . ?
C322 N2 C332 C232 107.6(13) . . . . ?
C312 N2 C332 C232 -128.2(11) . . . . ?
Co2 N2 C332 C232 -12.5(13) . . . . ?
N123 Co3 N113 C213 -92.7(11) . . . . ?
O1 Co3 N113 C213 173.5(10) . . . . ?
N3 Co3 N113 C213 -7.1(10) . . . . ?
N133 Co3 N113 C213 75.9(11) . . . . ?
N123 Co3 N113 O113 81.4(9) . . . . ?
O1 Co3 N113 O113 -12.5(9) . . . . ?
N3 Co3 N113 O113 167.0(9) . . . . ?
N133 Co3 N113 O113 -110.0(9) . . . . ?
O113 N113 C213 C113 1.4(19) . . . . ?
Co3 N113 C213 C113 175.5(10) . . . . ?
O113 N113 C213 C313 -178.7(11) . . . . ?
Co3 N113 C213 C313 -4.7(15) . . . . ?
C333 N3 C313 C213 -136.7(11) . . . . ?
C323 N3 C313 C213 96.5(13) . . . . ?
Co3 N3 C313 C213 -22.2(12) . . . . ?
N113 C213 C313 N3 17.4(15) . . . . ?
C113 C213 C313 N3 -162.8(12) . . . . ?
Co4 O123 N123 C223 141.2(10) . . . . ?
Co4 O123 N123 Co3 -30.8(9) . . . . ?
O1 Co3 N123 C223 -175.0(9) . . . . ?
N113 Co3 N123 C223 94.0(10) . . . . ?
N3 Co3 N123 C223 9.9(9) . . . . ?
N133 Co3 N123 C223 -17(2) . . . . ?
O124 Co3 N123 C223 -87.2(9) . . . . ?
O1 Co3 N123 O123 -2.6(8) . . . . ?
N113 Co3 N123 O123 -93.6(8) . . . . ?
N3 Co3 N123 O123 -177.7(8) . . . . ?
N133 Co3 N123 O123 155.6(16) . . . . ?
O124 Co3 N123 O123 85.2(8) . . . . ?
O123 N123 C223 C323 -174.1(10) . . . . ?
Co3 N123 C223 C323 -1.8(15) . . . . ?
O123 N123 C223 C123 5.7(19) . . . . ?
Co3 N123 C223 C123 177.9(10) . . . . ?
N123 C223 C323 N3 -10.3(16) . . . . ?
C123 C223 C323 N3 170.0(10) . . . . ?
C333 N3 C323 C223 134.7(11) . . . . ?
C313 N3 C323 C223 -103.4(12) . . . . ?
Co3 N3 C323 C223 16.7(12) . . . . ?
Gd1 O133 N133 C233 -137.9(10) . . . . ?
Gd1 O133 N133 Co3 32.6(10) . . . . ?
O133 N133 C233 C133 6.8(19) . . . . ?
Co3 N133 C233 C133 -164.5(10) . . . . ?
O133 N133 C233 C333 -179.7(9) . . . . ?
Co3 N133 C233 C333 9.0(14) . . . . ?
C323 N3 C333 C233 -157.2(10) . . . . ?
C313 N3 C333 C233 79.5(12) . . . . ?
Co3 N3 C333 C233 -38.1(10) . . . . ?
N133 C233 C333 N3 19.9(15) . . . . ?
C133 C233 C333 N3 -166.2(11) . . . . ?
Gd1 O114 N114 C214 179.6(11) . . . . ?
Gd1 O114 N114 Co4 -5.9(15) . . . . ?
O114 N114 C214 C314 178.1(13) . . . . ?
Co4 N114 C214 C314 3.2(19) . . . . ?
O114 N114 C214 C114 -5(2) . . . . ?
Co4 N114 C214 C114 -179.4(12) . . . . ?
N114 C214 C314 N4 4(2) . . . . ?
C114 C214 C314 N4 -172.9(14) . . . . ?
C334 N4 C314 C214 -125.4(14) . . . . ?
C324 N4 C314 C214 108.2(14) . . . . ?
Co4 N4 C314 C214 -9.6(15) . . . . ?
Co3 O124 N124 C224 131.5(10) . . . . ?
Co3 O124 N124 Co4 -32.1(9) . . . . ?
N134 Co4 N124 C224 -18(2) . . . . ?
N114 Co4 N124 C224 99.0(10) . . . . ?
N4 Co4 N124 C224 13.9(10) . . . . ?
O1 Co4 N124 C224 -167.3(10) . . . . ?
O123 Co4 N124 C224 -78.1(10) . . . . ?
N134 Co4 N124 O124 145.9(16) . . . . ?
N114 Co4 N124 O124 -97.2(9) . . . . ?
N4 Co4 N124 O124 177.7(9) . . . . ?
O1 Co4 N124 O124 -3.5(8) . . . . ?
O123 Co4 N124 O124 85.7(9) . . . . ?
O124 N124 C224 C124 9(2) . . . . ?
Co4 N124 C224 C124 173.2(11) . . . . ?
O124 N124 C224 C324 -168.2(10) . . . . ?
Co4 N124 C224 C324 -3.9(15) . . . . ?
N124 C224 C324 N4 -11.8(16) . . . . ?
C124 C224 C324 N4 170.8(11) . . . . ?
C334 N4 C324 C224 135.0(11) . . . . ?
C314 N4 C324 C224 -98.6(12) . . . . ?
Co4 N4 C324 C224 20.4(11) . . . . ?
N124 Co4 N134 C234 8(2) . . . . ?
N114 Co4 N134 C234 -109.1(9) . . . . ?
N4 Co4 N134 C234 -24.3(8) . . . . ?
O1 Co4 N134 C234 156.5(8) . . . . ?
O123 Co4 N134 C234 67.8(8) . . . . ?
N124 Co4 N134 O134 -166.9(16) . . . . ?
N114 Co4 N134 O134 76.2(9) . . . . ?
N4 Co4 N134 O134 161.0(9) . . . . ?
O1 Co4 N134 O134 -18.2(9) . . . . ?
O123 Co4 N134 O134 -106.9(9) . . . . ?
O134 N134 C234 C134 0.9(17) . . . . ?
Co4 N134 C234 C134 -174.5(10) . . . . ?
O134 N134 C234 C334 -179.6(8) . . . . ?
Co4 N134 C234 C334 5.0(12) . . . . ?
C314 N4 C334 C234 76.8(12) . . . . ?
C324 N4 C334 C234 -156.4(10) . . . . ?
Co4 N4 C334 C234 -41.0(11) . . . . ?
N134 C234 C334 N4 24.7(14) . . . . ?
C134 C234 C334 N4 -155.8(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O1C 0.84 2.06 2.839(15) 154 .
C311 H31B O2C 0.99 2.62 3.21(2) 119 2_655
C311 H31B O3C 0.99 2.35 3.329(19) 168 2_655
C121 H12C O2C 0.98 2.61 3.18(2) 117 2_655
C321 H32A Cl3 0.99 2.98 3.854(14) 148 2_655
C321 H32A O2C 0.99 2.50 3.073(18) 117 2_655
C321 H32A O3C 0.99 2.44 3.412(17) 168 2_655
O131 H131 O133 0.84 1.82 2.623(12) 158 .
O131 H131 N133 0.84 2.50 3.243(13) 148 .
C112 H11D O134 0.98 2.56 3.326(18) 135 .
C112 H11E O3A 0.98 2.40 3.29(2) 150 .
C312 H31D O2A 0.99 2.40 3.335(17) 158 .
C322 H32C O4C 0.99 2.63 3.496(17) 147 1_445
C322 H32D O4B 0.99 2.55 3.247(17) 127 2_656
O132 H132 O2 0.84 2.06 2.690(10) 131 .
C332 H33C O1A 0.99 2.39 3.291(18) 152 .
C332 H33D O4B 0.99 2.30 3.128(17) 140 2_656
O113 H113 O1 0.84 2.06 2.689(10) 131 .
C113 H11H O1A 0.98 2.42 3.139(19) 130 2_656
C113 H11I Cl1 0.98 2.88 3.851(15) 169 1_655
C113 H11I O3A 0.98 2.42 3.31(2) 151 1_655
C113 H11I O4A 0.98 2.46 3.364(16) 153 1_655
C123 H12I O2A 0.98 2.74 3.552(17) 141 2_656
C323 H32E Cl1 0.99 2.98 3.870(14) 150 2_656
C323 H32E O4A 0.99 2.34 3.333(16) 177 2_656
C323 H32F O2B 0.99 2.48 3.229(17) 132 2_766
C323 H32F O3B 0.99 2.63 3.524(18) 150 2_766
C314 H31G O3B 0.99 2.41 3.400(19) 174 2_666
C324 H32H O2B 0.99 2.58 3.528(17) 160 .
O134 H134 O112 0.84 1.87 2.687(13) 166 .
C334 H33G O1B 0.99 2.40 3.376(17) 167 2_666
C334 H33H O1B 0.99 2.64 3.250(15) 120 .
C334 H33H O2B 0.99 2.51 3.345(18) 142 .

_refine_diff_density_max         0.96
_refine_diff_density_min         -0.63
_refine_diff_density_rms         0.13

_shelxl_version_number           2013-4


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 490.3 114.4
2 0.383 0.346 0.680 50.4 13.2
3 0.417 0.008 0.463 9.4 2.0
4 0.617 0.654 0.320 50.4 13.7
5 0.584 0.992 0.537 9.5 0.9
_platon_squeeze_details          
;
;
# start Validation Reply Form
_vrf_PLAT026_ALERT_3_B           
;
PROBLEM: Ratio Observed / Unique Reflections too Low 32%.
RESPONSE: This is the problem of data quality.
;
_vrf_PLAT342_ALERT_3_B           
;
PROBLEM: Low Bond Precision on  C-C Bonds 0.0206 Ang. 
RESPONSE: This is the problem of data quality.
PROBLEM: D-H Without Acceptor       O2W    -   H2W2
RESPONSE: H2W2 is placed in an arbitrary position - the lack
of hydrogen bonds has steric reasons.
;

# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 938509'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C36 H69 Co4 N16 O16 Sm, 4(Cl O4), 1.2(CH4O), 0.4(H2O)'
_chemical_formula_sum            'C37.20 H74.60 Cl4 Co4 N16 O33.60 Sm'
_chemical_formula_weight         1811.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.073(3)
_cell_length_b                   15.138(4)
_cell_length_c                   20.883(5)
_cell_angle_alpha                99.85(3)
_cell_angle_beta                 94.40(3)
_cell_angle_gamma                111.71(3)
_cell_volume                     3452.5(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8867
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      21.2

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             1833
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.029
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_process_details   'Stoe, X-area ver. 1.54'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25416
_diffrn_reflns_av_unetI/netI     0.3257
_diffrn_reflns_av_R_equivalents  0.1398
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.483
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12099
_reflns_number_gt                3873
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-area 1.54 (Stoe, 2009)'
_computing_cell_refinement       'X-area 1.54 (Stoe, 2009)'
_computing_data_reduction        'X-area 1.54 (Stoe, 2009)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond 3.2i (Crystal Impact GbR, 2012)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
The low GooF value is connected with the limited quality of the data and 
the presence of weak reflections. The sum formula contains interstitial 
solvent molecules assessed based on the SQUEEZE output (1.2CH3OH and 0.4H2O).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12099
_refine_ls_number_parameters     843
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.1736
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   0.687
_refine_ls_restrained_S_all      0.681
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.51733(7) 0.03307(6) 0.19773(3) 0.0457(2) Uani 1 1 d . . . . .
Co1 Co 0.46932(16) -0.23804(13) 0.13313(7) 0.0472(5) Uani 1 1 d . . . . .
Co2 Co 0.32201(15) -0.20521(13) 0.23697(7) 0.0464(5) Uani 1 1 d . . . . .
Co3 Co 0.77332(15) 0.14951(12) 0.34011(7) 0.0434(5) Uani 1 1 d . . . . .
Co4 Co 0.60750(15) 0.25703(12) 0.34229(7) 0.0438(5) Uani 1 1 d . . . . .
O1 O 0.6106(7) 0.1314(5) 0.3151(3) 0.041(2) Uani 1 1 d . . . . .
H1 H 0.5710 0.0977 0.3400 0.049 Uiso 0.5 1 calc DR U P . .
O2 O 0.4705(7) -0.1445(5) 0.2083(3) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.5241 -0.1417 0.2375 0.049 Uiso 0.5 1 calc R U P . .
O1W O 0.6734(8) 0.1569(7) 0.1562(4) 0.086(3) Uani 1 1 d . . . . .
H1W1 H 0.7127 0.2174 0.1649 0.129 Uiso 1 1 d R U . . .
H2W1 H 0.6720 0.1036 0.1357 0.129 Uiso 1 1 d R U . . .
O2W O 0.3176(8) -0.0180(7) 0.1318(3) 0.082(3) Uani 1 1 d . . . . .
H1W2 H 0.2857 -0.0791 0.1226 0.122 Uiso 1 1 d R U . . .
H2W2 H 0.3026 0.0137 0.1053 0.122 Uiso 1 1 d R U . . .
Cl1 Cl -0.0681(3) -0.2164(3) 0.40557(15) 0.0577(9) Uani 1 1 d . . . . .
O1A O 0.0515(8) -0.1634(7) 0.4435(4) 0.072(3) Uani 1 1 d . . . . .
O2A O -0.0686(8) -0.3056(6) 0.3662(4) 0.065(3) Uani 1 1 d . . . . .
O3A O -0.0963(9) -0.1575(7) 0.3641(4) 0.080(3) Uani 1 1 d . . . . .
O4A O -0.1559(7) -0.2388(7) 0.4498(4) 0.069(3) Uani 1 1 d . . . . .
Cl2 Cl 0.7233(3) 0.5094(3) 0.60923(14) 0.0518(9) Uani 1 1 d . . . . .
O1B O 0.5964(8) 0.4681(7) 0.5861(3) 0.061(3) Uani 1 1 d . . . . .
O2B O 0.7883(7) 0.5239(6) 0.5541(4) 0.061(3) Uani 1 1 d . . . . .
O3B O 0.7540(8) 0.6017(6) 0.6547(3) 0.066(3) Uani 1 1 d . . . . .
O4B O 0.7577(8) 0.4444(7) 0.6423(4) 0.068(3) Uani 1 1 d . . . . .
Cl3 Cl 0.8085(4) 0.4291(3) 0.16256(17) 0.0697(11) Uani 1 1 d . . . . .
O1C O 0.8947(11) 0.3873(9) 0.1800(4) 0.112(4) Uani 1 1 d . . . . .
O2C O 0.6985(11) 0.3611(12) 0.1337(6) 0.168(7) Uani 1 1 d . . . . .
O3C O 0.7975(10) 0.4933(8) 0.2209(4) 0.090(3) Uani 1 1 d . . . . .
O4C O 0.8579(9) 0.4871(7) 0.1168(4) 0.091(3) Uani 1 1 d . . . . .
Cl4 Cl 0.8088(4) -0.3045(4) -0.04223(17) 0.0823(13) Uani 1 1 d . . . . .
O1D O 0.6895(10) -0.3828(8) -0.0580(4) 0.088(3) Uani 1 1 d . . . . .
O2D O 0.8396(10) -0.2617(8) -0.0975(4) 0.112(4) Uani 1 1 d . . . . .
O3D O 0.8055(10) -0.2279(8) 0.0099(5) 0.101(4) Uani 1 1 d . . . . .
O4D O 0.8928(10) -0.3440(11) -0.0234(5) 0.127(5) Uani 1 1 d . . . . .
N1 N 0.4583(10) -0.3330(7) 0.0583(4) 0.052(2) Uani 1 1 d . U . . .
O111 O 0.5266(8) -0.0553(6) 0.0987(3) 0.054(2) Uani 1 1 d . U . . .
N111 N 0.5138(8) -0.1444(7) 0.0787(4) 0.042(2) Uani 1 1 d . U . . .
C111 C 0.5622(11) -0.1143(9) -0.0283(5) 0.057(4) Uani 1 1 d . U . . .
H11A H 0.5560 -0.0521 -0.0112 0.086 Uiso 1 1 calc R U . . .
H11B H 0.5091 -0.1457 -0.0706 0.086 Uiso 1 1 calc R U . . .
H11C H 0.6457 -0.1026 -0.0344 0.086 Uiso 1 1 calc R U . . .
C211 C 0.5254(11) -0.1785(9) 0.0192(5) 0.050(3) Uani 1 1 d . U . . .
C311 C 0.5114(12) -0.2798(9) 0.0025(5) 0.055(3) Uani 1 1 d . U . . .
H31A H 0.5907 -0.2831 -0.0028 0.066 Uiso 1 1 calc R U . . .
H31B H 0.4565 -0.3127 -0.0398 0.066 Uiso 1 1 calc R U . . .
O121 O 0.2457(7) -0.2239(6) 0.1470(3) 0.051(2) Uani 1 1 d . U . . .
N121 N 0.3090(9) -0.2676(7) 0.1103(4) 0.045(2) Uani 1 1 d . U . . .
C121 C 0.1135(12) -0.3904(10) 0.0452(6) 0.068(4) Uani 1 1 d . U . . .
H12A H 0.0766 -0.3473 0.0660 0.101 Uiso 1 1 calc R U . . .
H12B H 0.0818 -0.4526 0.0591 0.101 Uiso 1 1 calc R U . . .
H12C H 0.0944 -0.4019 -0.0027 0.101 Uiso 1 1 calc R U . . .
C221 C 0.2481(13) -0.3435(10) 0.0655(5) 0.052(3) Uani 1 1 d . U . . .
C321 C 0.3252(12) -0.3961(10) 0.0375(5) 0.059(3) Uani 1 1 d . U . . .
H32A H 0.3061 -0.4575 0.0531 0.071 Uiso 1 1 calc R U . . .
H32B H 0.3064 -0.4127 -0.0111 0.071 Uiso 1 1 calc R U . . .
O131 O 0.7238(8) -0.1650(6) 0.1946(4) 0.058(2) Uani 1 1 d . U . . .
H131 H 0.7194 -0.1103 0.1985 0.087 Uiso 1 1 calc R U . . .
N131 N 0.6225(10) -0.2364(8) 0.1493(4) 0.056(3) Uani 1 1 d . U . . .
C131 C 0.7492(13) -0.3347(10) 0.1380(6) 0.073(4) Uani 1 1 d . U . . .
H13A H 0.8142 -0.2777 0.1662 0.110 Uiso 1 1 calc R U . . .
H13B H 0.7762 -0.3523 0.0964 0.110 Uiso 1 1 calc R U . . .
H13C H 0.7283 -0.3894 0.1602 0.110 Uiso 1 1 calc R U . . .
C231 C 0.6436(13) -0.3118(10) 0.1248(5) 0.056(3) Uani 1 1 d . U . . .
C331 C 0.5339(12) -0.3847(10) 0.0797(5) 0.056(3) Uani 1 1 d . U . . .
H33A H 0.5578 -0.4168 0.0409 0.068 Uiso 1 1 calc R U . . .
H33B H 0.4875 -0.4352 0.1027 0.068 Uiso 1 1 calc R U . . .
N2 N 0.1772(8) -0.2699(7) 0.2697(4) 0.043(2) Uani 1 1 d . U . . .
O112 O 0.3694(7) -0.0025(6) 0.2757(3) 0.049(2) Uani 1 1 d . U . . .
N112 N 0.2848(9) -0.0942(8) 0.2625(4) 0.043(2) Uani 1 1 d . U . . .
C112 C 0.1330(11) -0.0397(9) 0.2933(5) 0.066(4) Uani 1 1 d . U . . .
H11D H 0.1975 0.0251 0.2997 0.098 Uiso 1 1 calc R U . . .
H11E H 0.1041 -0.0493 0.3351 0.098 Uiso 1 1 calc R U . . .
H11F H 0.0663 -0.0452 0.2609 0.098 Uiso 1 1 calc DR U . . .
C212 C 0.1780(11) -0.1115(9) 0.2702(5) 0.041(3) Uani 1 1 d . U . . .
C312 C 0.0985(10) -0.2189(9) 0.2565(5) 0.045(3) Uani 1 1 d . U . . .
H31C H 0.0355 -0.2311 0.2854 0.054 Uiso 1 1 calc R U . . .
H31D H 0.0585 -0.2417 0.2102 0.054 Uiso 1 1 calc R U . . .
O122 O 0.4201(7) -0.3392(6) 0.1850(3) 0.054(2) Uani 1 1 d . U . . .
N122 N 0.3266(9) -0.3278(8) 0.2132(4) 0.050(3) Uani 1 1 d . U . . .
C122 C 0.2101(13) -0.5063(9) 0.1919(5) 0.065(4) Uani 1 1 d . U . . .
H12D H 0.2857 -0.5112 0.1816 0.097 Uiso 1 1 calc R U . . .
H12E H 0.1491 -0.5342 0.1524 0.097 Uiso 1 1 calc R U . . .
H12F H 0.1818 -0.5421 0.2263 0.097 Uiso 1 1 calc R U . . .
C222 C 0.2313(12) -0.3990(10) 0.2162(5) 0.048(3) Uani 1 1 d . U . . .
C322 C 0.1294(11) -0.3750(9) 0.2369(5) 0.049(3) Uani 1 1 d . U . . .
H32C H 0.0905 -0.4155 0.2678 0.059 Uiso 1 1 calc R U . . .
H32D H 0.0684 -0.3884 0.1982 0.059 Uiso 1 1 calc R U . . .
O132 O 0.5256(7) -0.1512(6) 0.3326(3) 0.046(2) Uani 1 1 d . U . . .
H132 H 0.5518 -0.0969 0.3591 0.069 Uiso 1 1 calc R U . . .
N132 N 0.4054(9) -0.1864(8) 0.3213(4) 0.049(3) Uani 1 1 d . U . . .
C132 C 0.3971(11) -0.2052(9) 0.4377(5) 0.054(3) Uani 1 1 d . U . . .
H13D H 0.4853 -0.1755 0.4423 0.082 Uiso 1 1 calc R U . . .
H13E H 0.3722 -0.2698 0.4482 0.082 Uiso 1 1 calc R U . . .
H13F H 0.3687 -0.1640 0.4678 0.082 Uiso 1 1 calc R U . . .
C232 C 0.3424(11) -0.2152(10) 0.3666(5) 0.053(3) Uani 1 1 d . U . . .
C332 C 0.2122(10) -0.2540(10) 0.3455(5) 0.052(3) Uani 1 1 d . U . . .
H33C H 0.1792 -0.2083 0.3682 0.063 Uiso 1 1 calc R U . . .
H33D H 0.1746 -0.3168 0.3589 0.063 Uiso 1 1 calc R U . . .
N3 N 0.9297(9) 0.1625(7) 0.3695(4) 0.054(3) Uani 1 1 d . U . . .
O113 O 0.6076(7) 0.0142(6) 0.3990(3) 0.045(2) Uani 1 1 d . U . . .
H113 H 0.5935 0.0585 0.4226 0.068 Uiso 1 1 calc DR U . . .
N113 N 0.7247(9) 0.0497(7) 0.3884(4) 0.045(2) Uani 1 1 d . U . . .
C113 C 0.7789(11) -0.0439(9) 0.4609(5) 0.049(3) Uani 1 1 d . U . . .
H11G H 0.6926 -0.0684 0.4641 0.073 Uiso 1 1 calc R U . . .
H11H H 0.8258 -0.0119 0.5048 0.073 Uiso 1 1 calc R U . . .
H11I H 0.8005 -0.0983 0.4424 0.073 Uiso 1 1 calc R U . . .
C213 C 0.8067(10) 0.0291(8) 0.4165(5) 0.038(3) Uani 1 1 d . U . . .
C313 C 0.9280(10) 0.0744(9) 0.3989(5) 0.046(3) Uani 1 1 d . U . . .
H31E H 0.9446 0.0271 0.3662 0.055 Uiso 1 1 calc R U . . .
H31F H 0.9902 0.0966 0.4384 0.055 Uiso 1 1 calc R U . . .
O123 O 0.6975(7) 0.2690(6) 0.4276(3) 0.043(2) Uani 1 1 d . U . . .
N123 N 0.7905(9) 0.2430(7) 0.4163(4) 0.039(2) Uani 1 1 d . U . . .
C123 C 0.9313(11) 0.3675(8) 0.5074(5) 0.051(3) Uani 1 1 d . U . . .
H12G H 0.8595 0.3769 0.5204 0.077 Uiso 1 1 calc R U . . .
H12H H 0.9870 0.4276 0.4971 0.077 Uiso 1 1 calc DR U . . .
H12I H 0.9713 0.3511 0.5435 0.077 Uiso 1 1 calc R U . . .
C223 C 0.8952(11) 0.2870(9) 0.4484(5) 0.040(3) Uani 1 1 d . U . . .
C323 C 0.9910(10) 0.2579(8) 0.4228(5) 0.043(3) Uani 1 1 d . U . . .
H32E H 1.0393 0.2473 0.4590 0.051 Uiso 1 1 calc R U . . .
H32F H 1.0456 0.3099 0.4036 0.051 Uiso 1 1 calc R U . . .
O133 O 0.6956(8) 0.0026(6) 0.2213(3) 0.054(2) Uani 1 1 d . U . . .
N133 N 0.7955(10) 0.0694(7) 0.2657(4) 0.044(2) Uani 1 1 d . U . . .
C133 C 0.9291(12) 0.0498(10) 0.1912(5) 0.076(4) Uani 1 1 d . U . . .
H13G H 0.8556 0.0018 0.1629 0.113 Uiso 1 1 calc R U . . .
H13H H 0.9862 0.0191 0.1987 0.113 Uiso 1 1 calc R U . . .
H13I H 0.9658 0.1042 0.1697 0.113 Uiso 1 1 calc R U . . .
C233 C 0.8986(12) 0.0863(9) 0.2546(5) 0.044(3) Uani 1 1 d . U . . .
C333 C 0.9914(11) 0.1601(9) 0.3090(5) 0.051(3) Uani 1 1 d . U . . .
H33E H 1.0607 0.1413 0.3170 0.061 Uiso 1 1 calc R U . . .
H33F H 1.0211 0.2249 0.2976 0.061 Uiso 1 1 calc R U . . .
N4 N 0.6191(9) 0.3902(7) 0.3664(4) 0.046(2) Uani 1 1 d . U . . .
O114 O 0.4773(8) 0.1704(6) 0.2140(3) 0.059(2) Uani 1 1 d . U . . .
N114 N 0.5208(9) 0.2508(8) 0.2613(4) 0.047(2) Uani 1 1 d . U . . .
C114 C 0.4336(12) 0.3374(10) 0.1960(5) 0.069(4) Uani 1 1 d . U . . .
H11K H 0.4162 0.2808 0.1602 0.104 Uiso 1 1 calc R U . . .
H11L H 0.4799 0.3970 0.1817 0.104 Uiso 1 1 calc R U . . .
H11M H 0.3576 0.3400 0.2077 0.104 Uiso 1 1 calc R U . . .
C214 C 0.5052(12) 0.3288(10) 0.2546(5) 0.051(3) Uani 1 1 d . U . . .
C314 C 0.5497(12) 0.4142(9) 0.3111(5) 0.059(3) Uani 1 1 d . U . . .
H31G H 0.4810 0.4274 0.3269 0.070 Uiso 1 1 calc R U . . .
H31H H 0.6037 0.4727 0.2974 0.070 Uiso 1 1 calc R U . . .
O124 O 0.8190(7) 0.2565(6) 0.2926(3) 0.046(2) Uani 1 1 d . U . . .
N124 N 0.7582(9) 0.3129(8) 0.3183(4) 0.044(2) Uani 1 1 d . U . . .
C124 C 0.9507(10) 0.4584(8) 0.3394(5) 0.043(3) Uani 1 1 d . U . . .
H12K H 0.9845 0.4163 0.3143 0.064 Uiso 1 1 calc R U . . .
H12L H 0.9930 0.4816 0.3848 0.064 Uiso 1 1 calc R U . . .
H12M H 0.9605 0.5141 0.3192 0.064 Uiso 1 1 calc R U . . .
C224 C 0.8145(12) 0.3999(10) 0.3395(5) 0.046(3) Uani 1 1 d . U . . .
C324 C 0.7469(11) 0.4540(9) 0.3768(5) 0.050(3) Uani 1 1 d . U . . .
H32G H 0.7793 0.4727 0.4243 0.060 Uiso 1 1 calc R U . . .
H32H H 0.7572 0.5140 0.3607 0.060 Uiso 1 1 calc R U . . .
O134 O 0.3704(8) 0.1358(6) 0.3755(3) 0.054(2) Uani 1 1 d . U . . .
H134 H 0.3767 0.0954 0.3445 0.080 Uiso 1 1 calc R U . . .
N134 N 0.4632(8) 0.2273(7) 0.3803(4) 0.041(2) Uani 1 1 d . U . . .
C134 C 0.3599(10) 0.2912(9) 0.4641(5) 0.051(3) Uani 1 1 d . U . . .
H13K H 0.3004 0.2240 0.4546 0.076 Uiso 1 1 calc R U . . .
H13L H 0.3203 0.3343 0.4540 0.076 Uiso 1 1 calc R U . . .
H13M H 0.3950 0.3108 0.5107 0.076 Uiso 1 1 calc R U . . .
C234 C 0.4589(10) 0.2985(9) 0.4221(5) 0.037(2) Uani 1 1 d . U . . .
C334 C 0.5592(11) 0.3921(9) 0.4262(5) 0.051(3) Uani 1 1 d . U . . .
H33G H 0.6188 0.4060 0.4657 0.062 Uiso 1 1 calc R U . . .
H33H H 0.5285 0.4447 0.4305 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O114 2.280(8) . ?
Sm1 O111 2.298(7) . ?
Sm1 O133 2.396(9) . ?
Sm1 O1W 2.451(8) . ?
Sm1 O2W 2.461(9) . ?
Sm1 O112 2.484(7) . ?
Sm1 O1 2.566(7) . ?
Sm1 O2 2.586(7) . ?
Sm1 H2W1 2.3822 . ?
Co1 N121 1.821(10) . ?
Co1 N131 1.844(11) . ?
Co1 N1 1.893(9) . ?
Co1 N111 1.916(9) . ?
Co1 O2 1.921(7) . ?
Co1 O122 1.965(8) . ?
Co1 Co2 2.998(2) . ?
Co2 N122 1.860(11) . ?
Co2 O2 1.884(7) . ?
Co2 N132 1.882(9) . ?
Co2 N112 1.898(10) . ?
Co2 N2 1.905(9) . ?
Co2 O121 1.954(7) . ?
Co3 N3 1.867(10) . ?
Co3 N123 1.881(9) . ?
Co3 N113 1.898(9) . ?
Co3 O1 1.898(7) . ?
Co3 N133 1.903(9) . ?
Co3 O124 1.970(7) . ?
Co4 N124 1.851(10) . ?
Co4 N114 1.888(9) . ?
Co4 N134 1.903(9) . ?
Co4 O1 1.904(7) . ?
Co4 N4 1.941(10) . ?
Co4 O123 1.959(7) . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?
O1W H1W1 0.8401 . ?
O1W H2W1 0.8403 . ?
O2W H1W2 0.8406 . ?
O2W H2W2 0.8399 . ?
Cl1 O4A 1.443(7) . ?
Cl1 O3A 1.450(8) . ?
Cl1 O2A 1.454(8) . ?
Cl1 O1A 1.452(9) . ?
Cl2 O1B 1.430(8) . ?
Cl2 O2B 1.445(7) . ?
Cl2 O3B 1.449(8) . ?
Cl2 O4B 1.452(8) . ?
Cl3 O2C 1.357(11) . ?
Cl3 O4C 1.424(8) . ?
Cl3 O1C 1.458(10) . ?
Cl3 O3C 1.470(9) . ?
Cl4 O4D 1.416(10) . ?
Cl4 O2D 1.427(9) . ?
Cl4 O1D 1.455(10) . ?
Cl4 O3D 1.463(9) . ?
N1 C331 1.494(15) . ?
N1 C321 1.516(15) . ?
N1 C311 1.572(13) . ?
O111 N111 1.289(10) . ?
N111 C211 1.300(12) . ?
C111 C211 1.484(14) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C211 C311 1.455(16) . ?
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
O121 N121 1.379(10) . ?
N121 C221 1.279(14) . ?
C121 C221 1.504(17) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C221 C321 1.522(16) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
O131 N131 1.433(12) . ?
O131 H131 0.8400 . ?
N131 C231 1.290(14) . ?
C131 C231 1.459(17) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C231 C331 1.494(17) . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
N2 C312 1.466(13) . ?
N2 C322 1.490(14) . ?
N2 C332 1.560(12) . ?
O112 N112 1.350(11) . ?
N112 C212 1.247(13) . ?
C112 C212 1.416(15) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C212 C312 1.513(15) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
O122 N122 1.365(11) . ?
N122 C222 1.267(14) . ?
C122 C222 1.534(16) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C222 C322 1.481(15) . ?
C322 H32C 0.9900 . ?
C322 H32D 0.9900 . ?
O132 N132 1.333(11) . ?
O132 H132 0.8400 . ?
N132 C232 1.291(13) . ?
C132 C232 1.537(14) . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C232 C332 1.461(15) . ?
C332 H33C 0.9900 . ?
C332 H33D 0.9900 . ?
N3 C333 1.516(12) . ?
N3 C323 1.550(14) . ?
N3 C313 1.555(13) . ?
O113 N113 1.364(11) . ?
O113 H113 0.8400 . ?
N113 C213 1.274(13) . ?
C113 C213 1.523(14) . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C213 C313 1.475(14) . ?
C313 H31E 0.9900 . ?
C313 H31F 0.9900 . ?
O123 N123 1.344(10) . ?
N123 C223 1.259(13) . ?
C123 C223 1.485(14) . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C223 C323 1.486(14) . ?
C323 H32E 0.9900 . ?
C323 H32F 0.9900 . ?
O133 N133 1.393(12) . ?
N133 C233 1.223(13) . ?
C133 C233 1.474(13) . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C233 C333 1.496(15) . ?
C333 H33E 0.9900 . ?
C333 H33F 0.9900 . ?
N4 C324 1.461(14) . ?
N4 C334 1.492(12) . ?
N4 C314 1.545(13) . ?
O114 N114 1.331(11) . ?
N114 C214 1.291(13) . ?
C114 C214 1.497(15) . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C214 C314 1.489(15) . ?
C314 H31G 0.9900 . ?
C314 H31H 0.9900 . ?
O124 N124 1.387(10) . ?
N124 C224 1.218(14) . ?
C124 C224 1.553(16) . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C124 H12M 0.9800 . ?
C224 C324 1.522(15) . ?
C324 H32G 0.9900 . ?
C324 H32H 0.9900 . ?
O134 N134 1.404(11) . ?
O134 H134 0.8400 . ?
N134 C234 1.286(12) . ?
C134 C234 1.519(14) . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C234 C334 1.468(15) . ?
C334 H33G 0.9900 . ?
C334 H33H 0.9900 . ?

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
_geom_angle_publ_flag
O114 Sm1 O111 126.7(3) . . ?
O114 Sm1 O133 133.5(3) . . ?
O111 Sm1 O133 77.3(3) . . ?
O114 Sm1 O1W 72.3(3) . . ?
O111 Sm1 O1W 78.5(3) . . ?
O133 Sm1 O1W 75.8(3) . . ?
O114 Sm1 O2W 76.0(3) . . ?
O111 Sm1 O2W 74.7(3) . . ?
O133 Sm1 O2W 148.6(3) . . ?
O1W Sm1 O2W 111.6(3) . . ?
O114 Sm1 O112 78.4(3) . . ?
O111 Sm1 O112 132.1(3) . . ?
O133 Sm1 O112 117.0(2) . . ?
O1W Sm1 O112 147.4(3) . . ?
O2W Sm1 O112 73.9(2) . . ?
O114 Sm1 O1 71.2(2) . . ?
O111 Sm1 O1 151.8(3) . . ?
O133 Sm1 O1 75.2(2) . . ?
O1W Sm1 O1 88.9(3) . . ?
O2W Sm1 O1 133.5(3) . . ?
O112 Sm1 O1 67.9(2) . . ?
O114 Sm1 O2 151.5(3) . . ?
O111 Sm1 O2 71.2(2) . . ?
O133 Sm1 O2 67.2(2) . . ?
O1W Sm1 O2 136.1(3) . . ?
O2W Sm1 O2 90.4(3) . . ?
O112 Sm1 O2 73.8(2) . . ?
O1 Sm1 O2 103.1(2) . . ?
O114 Sm1 H2W1 90.7 . . ?
O111 Sm1 H2W1 60.1 . . ?
O133 Sm1 H2W1 66.1 . . ?
O1W Sm1 H2W1 20.0 . . ?
O2W Sm1 H2W1 110.1 . . ?
O112 Sm1 H2W1 167.3 . . ?
O1 Sm1 H2W1 102.4 . . ?
O2 Sm1 H2W1 117.6 . . ?
N121 Co1 N131 167.6(5) . . ?
N121 Co1 N1 88.0(5) . . ?
N131 Co1 N1 81.9(5) . . ?
N121 Co1 N111 92.4(4) . . ?
N131 Co1 N111 94.2(4) . . ?
N1 Co1 N111 87.2(4) . . ?
N121 Co1 O2 88.7(4) . . ?
N131 Co1 O2 101.2(4) . . ?
N1 Co1 O2 176.7(4) . . ?
N111 Co1 O2 93.5(4) . . ?
N121 Co1 O122 86.4(4) . . ?
N131 Co1 O122 86.4(4) . . ?
N1 Co1 O122 90.1(4) . . ?
N111 Co1 O122 177.1(4) . . ?
O2 Co1 O122 89.1(3) . . ?
N121 Co1 Co2 60.2(3) . . ?
N131 Co1 Co2 124.9(3) . . ?
N1 Co1 Co2 139.5(3) . . ?
N111 Co1 Co2 116.4(3) . . ?
O2 Co1 Co2 37.6(2) . . ?
O122 Co1 Co2 65.2(2) . . ?
N122 Co2 O2 92.3(4) . . ?
N122 Co2 N132 90.8(4) . . ?
O2 Co2 N132 89.4(4) . . ?
N122 Co2 N112 168.6(5) . . ?
O2 Co2 N112 98.8(4) . . ?
N132 Co2 N112 92.0(4) . . ?
N122 Co2 N2 85.7(4) . . ?
O2 Co2 N2 176.3(3) . . ?
N132 Co2 N2 87.5(4) . . ?
N112 Co2 N2 83.4(4) . . ?
N122 Co2 O121 87.9(4) . . ?
O2 Co2 O121 86.9(3) . . ?
N132 Co2 O121 176.1(4) . . ?
N112 Co2 O121 90.0(3) . . ?
N2 Co2 O121 96.1(3) . . ?
N122 Co2 Co1 61.3(3) . . ?
O2 Co2 Co1 38.4(2) . . ?
N132 Co2 Co1 110.7(3) . . ?
N112 Co2 Co1 127.4(3) . . ?
N2 Co2 Co1 141.5(3) . . ?
O121 Co2 Co1 65.5(2) . . ?
N3 Co3 N123 86.7(4) . . ?
N3 Co3 N113 84.9(4) . . ?
N123 Co3 N113 90.1(4) . . ?
N3 Co3 O1 175.9(3) . . ?
N123 Co3 O1 92.0(4) . . ?
N113 Co3 O1 91.2(4) . . ?
N3 Co3 N133 81.4(4) . . ?
N123 Co3 N133 166.7(5) . . ?
N113 Co3 N133 94.6(4) . . ?
O1 Co3 N133 100.2(4) . . ?
N3 Co3 O124 96.8(4) . . ?
N123 Co3 O124 87.5(3) . . ?
N113 Co3 O124 177.0(4) . . ?
O1 Co3 O124 87.1(3) . . ?
N133 Co3 O124 88.1(3) . . ?
N124 Co4 N114 95.1(4) . . ?
N124 Co4 N134 167.0(4) . . ?
N114 Co4 N134 89.9(4) . . ?
N124 Co4 O1 89.8(4) . . ?
N114 Co4 O1 93.8(4) . . ?
N134 Co4 O1 101.8(4) . . ?
N124 Co4 N4 84.5(4) . . ?
N114 Co4 N4 86.1(4) . . ?
N134 Co4 N4 83.9(4) . . ?
O1 Co4 N4 174.3(4) . . ?
N124 Co4 O123 84.8(3) . . ?
N114 Co4 O123 177.6(4) . . ?
N134 Co4 O123 89.6(3) . . ?
O1 Co4 O123 88.7(3) . . ?
N4 Co4 O123 91.5(4) . . ?
Co3 O1 Co4 104.7(4) . . ?
Co3 O1 Sm1 114.8(3) . . ?
Co4 O1 Sm1 119.7(3) . . ?
Co3 O1 H1 105.5 . . ?
Co4 O1 H1 105.5 . . ?
Sm1 O1 H1 105.5 . . ?
Co2 O2 Co1 104.0(4) . . ?
Co2 O2 Sm1 114.4(3) . . ?
Co1 O2 Sm1 119.2(3) . . ?
Co2 O2 H2 106.1 . . ?
Co1 O2 H2 106.1 . . ?
Sm1 O2 H2 106.1 . . ?
Sm1 O1W H1W1 139.7 . . ?
Sm1 O1W H2W1 75.4 . . ?
H1W1 O1W H2W1 143.9 . . ?
Sm1 O2W H1W2 108.3 . . ?
Sm1 O2W H2W2 122.8 . . ?
H1W2 O2W H2W2 120.0 . . ?
O4A Cl1 O3A 108.7(5) . . ?
O4A Cl1 O2A 110.3(6) . . ?
O3A Cl1 O2A 111.0(5) . . ?
O4A Cl1 O1A 109.3(5) . . ?
O3A Cl1 O1A 110.0(6) . . ?
O2A Cl1 O1A 107.5(5) . . ?
O1B Cl2 O2B 109.5(5) . . ?
O1B Cl2 O3B 109.2(5) . . ?
O2B Cl2 O3B 110.0(5) . . ?
O1B Cl2 O4B 110.5(6) . . ?
O2B Cl2 O4B 108.2(5) . . ?
O3B Cl2 O4B 109.5(5) . . ?
O2C Cl3 O4C 108.4(7) . . ?
O2C Cl3 O1C 113.2(9) . . ?
O4C Cl3 O1C 106.3(7) . . ?
O2C Cl3 O3C 110.5(8) . . ?
O4C Cl3 O3C 108.2(6) . . ?
O1C Cl3 O3C 110.1(6) . . ?
O4D Cl4 O2D 110.5(7) . . ?
O4D Cl4 O1D 108.2(8) . . ?
O2D Cl4 O1D 110.6(6) . . ?
O4D Cl4 O3D 112.7(7) . . ?
O2D Cl4 O3D 106.5(7) . . ?
O1D Cl4 O3D 108.4(6) . . ?
C331 N1 C321 114.9(10) . . ?
C331 N1 C311 110.2(9) . . ?
C321 N1 C311 110.6(9) . . ?
C331 N1 Co1 105.7(7) . . ?
C321 N1 Co1 106.3(7) . . ?
C311 N1 Co1 108.7(7) . . ?
N111 O111 Sm1 133.5(6) . . ?
O111 N111 C211 122.5(9) . . ?
O111 N111 Co1 122.5(6) . . ?
C211 N111 Co1 114.9(8) . . ?
C211 C111 H11A 109.5 . . ?
C211 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C211 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
N111 C211 C311 117.7(10) . . ?
N111 C211 C111 121.1(11) . . ?
C311 C211 C111 121.0(10) . . ?
C211 C311 N1 109.9(9) . . ?
C211 C311 H31A 109.7 . . ?
N1 C311 H31A 109.7 . . ?
C211 C311 H31B 109.7 . . ?
N1 C311 H31B 109.7 . . ?
H31A C311 H31B 108.2 . . ?
N121 O121 Co2 102.5(6) . . ?
C221 N121 O121 117.5(11) . . ?
C221 N121 Co1 118.4(9) . . ?
O121 N121 Co1 122.9(7) . . ?
C221 C121 H12A 109.5 . . ?
C221 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C221 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
N121 C221 C121 128.1(12) . . ?
N121 C221 C321 112.6(12) . . ?
C121 C221 C321 118.8(11) . . ?
N1 C321 C221 110.8(10) . . ?
N1 C321 H32A 109.5 . . ?
C221 C321 H32A 109.5 . . ?
N1 C321 H32B 109.5 . . ?
C221 C321 H32B 109.5 . . ?
H32A C321 H32B 108.1 . . ?
N131 O131 H131 109.5 . . ?
C231 N131 O131 111.7(11) . . ?
C231 N131 Co1 119.8(10) . . ?
O131 N131 Co1 127.9(8) . . ?
C231 C131 H13A 109.5 . . ?
C231 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C231 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
N131 C231 C131 130.4(14) . . ?
N131 C231 C331 109.3(13) . . ?
C131 C231 C331 120.2(13) . . ?
N1 C331 C231 108.5(11) . . ?
N1 C331 H33A 110.0 . . ?
C231 C331 H33A 110.0 . . ?
N1 C331 H33B 110.0 . . ?
C231 C331 H33B 110.0 . . ?
H33A C331 H33B 108.4 . . ?
C312 N2 C322 115.3(9) . . ?
C312 N2 C332 109.4(8) . . ?
C322 N2 C332 111.7(9) . . ?
C312 N2 Co2 105.6(7) . . ?
C322 N2 Co2 107.9(7) . . ?
C332 N2 Co2 106.5(6) . . ?
N112 O112 Sm1 115.6(6) . . ?
C212 N112 O112 121.8(11) . . ?
C212 N112 Co2 115.5(10) . . ?
O112 N112 Co2 122.6(7) . . ?
C212 C112 H11D 109.5 . . ?
C212 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C212 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
N112 C212 C112 124.7(12) . . ?
N112 C212 C312 113.9(11) . . ?
C112 C212 C312 121.3(11) . . ?
N2 C312 C212 106.8(9) . . ?
N2 C312 H31C 110.4 . . ?
C212 C312 H31C 110.4 . . ?
N2 C312 H31D 110.4 . . ?
C212 C312 H31D 110.4 . . ?
H31C C312 H31D 108.6 . . ?
N122 O122 Co1 104.9(6) . . ?
C222 N122 O122 122.9(11) . . ?
C222 N122 Co2 115.7(9) . . ?
O122 N122 Co2 120.7(8) . . ?
C222 C122 H12D 109.5 . . ?
C222 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C222 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
N122 C222 C322 116.5(12) . . ?
N122 C222 C122 124.5(12) . . ?
C322 C222 C122 118.5(12) . . ?
C222 C322 N2 108.4(10) . . ?
C222 C322 H32C 110.0 . . ?
N2 C322 H32C 110.0 . . ?
C222 C322 H32D 110.0 . . ?
N2 C322 H32D 110.0 . . ?
H32C C322 H32D 108.4 . . ?
N132 O132 H132 109.5 . . ?
C232 N132 O132 121.1(10) . . ?
C232 N132 Co2 117.8(9) . . ?
O132 N132 Co2 120.9(6) . . ?
C232 C132 H13D 109.5 . . ?
C232 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C232 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
N132 C232 C332 114.0(10) . . ?
N132 C232 C132 124.0(11) . . ?
C332 C232 C132 121.9(9) . . ?
C232 C332 N2 112.9(9) . . ?
C232 C332 H33C 109.0 . . ?
N2 C332 H33C 109.0 . . ?
C232 C332 H33D 109.0 . . ?
N2 C332 H33D 109.0 . . ?
H33C C332 H33D 107.8 . . ?
C333 N3 C323 114.3(9) . . ?
C333 N3 C313 107.1(8) . . ?
C323 N3 C313 109.7(8) . . ?
C333 N3 Co3 106.2(7) . . ?
C323 N3 Co3 108.5(7) . . ?
C313 N3 Co3 111.0(7) . . ?
N113 O113 H113 109.5 . . ?
C213 N113 O113 123.4(9) . . ?
C213 N113 Co3 117.6(8) . . ?
O113 N113 Co3 118.3(7) . . ?
C213 C113 H11G 109.5 . . ?
C213 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C213 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
N113 C213 C313 115.6(10) . . ?
N113 C213 C113 122.0(11) . . ?
C313 C213 C113 122.3(10) . . ?
C213 C313 N3 107.0(9) . . ?
C213 C313 H31E 110.3 . . ?
N3 C313 H31E 110.3 . . ?
C213 C313 H31F 110.3 . . ?
N3 C313 H31F 110.3 . . ?
H31E C313 H31F 108.6 . . ?
N123 O123 Co4 107.7(5) . . ?
C223 N123 O123 123.9(10) . . ?
C223 N123 Co3 116.3(8) . . ?
O123 N123 Co3 119.1(7) . . ?
C223 C123 H12G 109.5 . . ?
C223 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C223 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
N123 C223 C123 125.6(10) . . ?
N123 C223 C323 116.5(10) . . ?
C123 C223 C323 117.8(11) . . ?
C223 C323 N3 108.3(9) . . ?
C223 C323 H32E 110.0 . . ?
N3 C323 H32E 110.0 . . ?
C223 C323 H32F 110.0 . . ?
N3 C323 H32F 110.0 . . ?
H32E C323 H32F 108.4 . . ?
N133 O133 Sm1 122.1(6) . . ?
C233 N133 O133 121.8(10) . . ?
C233 N133 Co3 117.9(9) . . ?
O133 N133 Co3 119.8(7) . . ?
C233 C133 H13G 109.5 . . ?
C233 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C233 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
N133 C233 C133 124.1(12) . . ?
N133 C233 C333 112.6(10) . . ?
C133 C233 C333 122.7(11) . . ?
N3 C333 C233 106.4(10) . . ?
N3 C333 H33E 110.4 . . ?
C233 C333 H33E 110.4 . . ?
N3 C333 H33F 110.4 . . ?
C233 C333 H33F 110.4 . . ?
H33E C333 H33F 108.6 . . ?
C324 N4 C334 114.9(9) . . ?
C324 N4 C314 110.0(9) . . ?
C334 N4 C314 109.7(9) . . ?
C324 N4 Co4 107.5(7) . . ?
C334 N4 Co4 104.1(7) . . ?
C314 N4 Co4 110.5(7) . . ?
N114 O114 Sm1 131.9(6) . . ?
C214 N114 O114 121.8(9) . . ?
C214 N114 Co4 116.2(9) . . ?
O114 N114 Co4 122.0(7) . . ?
C214 C114 H11K 109.5 . . ?
C214 C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C214 C114 H11M 109.5 . . ?
H11K C114 H11M 109.5 . . ?
H11L C114 H11M 109.5 . . ?
N114 C214 C314 119.0(10) . . ?
N114 C214 C114 124.6(12) . . ?
C314 C214 C114 116.1(11) . . ?
C214 C314 N4 107.9(9) . . ?
C214 C314 H31G 110.1 . . ?
N4 C314 H31G 110.1 . . ?
C214 C314 H31H 110.1 . . ?
N4 C314 H31H 110.1 . . ?
H31G C314 H31H 108.4 . . ?
N124 O124 Co3 103.3(5) . . ?
C224 N124 O124 118.9(11) . . ?
C224 N124 Co4 117.5(9) . . ?
O124 N124 Co4 121.3(7) . . ?
C224 C124 H12K 109.5 . . ?
C224 C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C224 C124 H12M 109.5 . . ?
H12K C124 H12M 109.5 . . ?
H12L C124 H12M 109.5 . . ?
N124 C224 C324 115.9(12) . . ?
N124 C224 C124 126.9(12) . . ?
C324 C224 C124 116.8(11) . . ?
N4 C324 C224 108.7(10) . . ?
N4 C324 H32G 109.9 . . ?
C224 C324 H32G 109.9 . . ?
N4 C324 H32H 109.9 . . ?
C224 C324 H32H 109.9 . . ?
H32G C324 H32H 108.3 . . ?
N134 O134 H134 109.5 . . ?
C234 N134 O134 116.4(9) . . ?
C234 N134 Co4 114.8(8) . . ?
O134 N134 Co4 128.2(7) . . ?
C234 C134 H13K 109.5 . . ?
C234 C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C234 C134 H13M 109.5 . . ?
H13K C134 H13M 109.5 . . ?
H13L C134 H13M 109.5 . . ?
N134 C234 C334 114.2(10) . . ?
N134 C234 C134 125.1(11) . . ?
C334 C234 C134 120.7(10) . . ?
C234 C334 N4 110.8(9) . . ?
C234 C334 H33G 109.5 . . ?
N4 C334 H33G 109.5 . . ?
C234 C334 H33H 109.5 . . ?
N4 C334 H33H 109.5 . . ?
H33G C334 H33H 108.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O113 0.84 2.04 2.690(10) 134 .
O2 H2 O132 0.84 2.01 2.659(9) 133 .
O1W H1W1 Cl3 0.84 2.99 3.804(10) 164 .
O1W H1W1 O1C 0.84 2.64 3.443(16) 160 .
O1W H1W1 O2C 0.84 2.43 3.113(19) 138 .
O2W H1W2 O121 0.84 2.22 2.992(12) 153 .
C311 H31A Cl4 0.99 2.93 3.910(14) 170 .
C311 H31A O1D 0.99 2.44 3.297(16) 144 .
C311 H31A O3D 0.99 2.39 3.325(17) 157 .
C311 H31B O2C 0.99 2.41 3.378(17) 165 2_655
C321 H32A O1D 0.99 2.46 3.389(17) 156 2_645
C321 H32B O4C 0.99 2.63 3.506(15) 148 2_655
O131 H131 O133 0.84 1.82 2.653(12) 168 .
O131 H131 N133 0.84 2.62 3.356(13) 147 .
C112 H11D O134 0.98 2.38 3.205(16) 141 .
C112 H11E O3A 0.98 2.56 3.304(15) 133 .
C312 H31C Cl1 0.99 2.90 3.835(11) 158 .
C312 H31C O2A 0.99 2.37 3.289(13) 154 .
O132 H132 O113 0.84 1.60 2.437(11) 170 .
O132 H132 N113 0.84 2.36 3.055(13) 140 .
C332 H33C O1A 0.99 2.47 3.383(14) 153 .
C332 H33D O4B 0.99 2.36 3.086(16) 130 2_656
C113 H11H O1A 0.98 2.50 3.240(15) 132 2_656
C113 H11I Cl1 0.98 2.85 3.799(12) 163 1_655
C113 H11I O3A 0.98 2.38 3.242(14) 146 1_655
C113 H11I O4A 0.98 2.40 3.300(14) 153 1_655
C313 H31E O3A 0.99 2.64 3.358(14) 129 1_655
C313 H31F O1A 0.99 2.66 3.289(13) 122 2_656
C123 H12I O2A 0.98 2.47 3.452(13) 179 2_656
C323 H32E Cl1 0.99 2.96 3.847(11) 150 2_656
C323 H32E O4A 0.99 2.33 3.317(13) 174 2_656
C323 H32F O2B 0.99 2.52 3.316(14) 137 2_766
C314 H31G O1B 0.99 2.65 3.535(14) 148 2_666
C124 H12M O3C 0.98 2.62 3.208(14) 118 .
O134 H134 O112 0.84 1.85 2.684(10) 172 .
C334 H33G O1B 0.99 2.60 3.280(12) 126 .
C334 H33G O2B 0.99 2.52 3.424(15) 151 .
C334 H33H O1B 0.99 2.38 3.337(15) 161 2_666

_refine_diff_density_max         1.05
_refine_diff_density_min         -0.99
_refine_diff_density_rms         0.12

_shelxl_version_number           2013-4


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 307.8 60.0
2 0.408 0.354 0.695 58.8 13.8
3 0.351 0.981 0.437 12.9 0.4
4 0.592 0.646 0.305 58.7 15.5
5 0.649 0.019 0.563 12.9 0.5
_platon_squeeze_details          
;
;

# start Validation Reply Form
_vrf_PLAT026_ALERT_3_B           
;
PROBLEM: Ratio Observed / Unique Reflections too Low 32%.
RESPONSE: This is the problem of data quality.
;
_vrf_PLAT420_ALERT_2_B           
;
PROBLEM: D-H Without Acceptor       O2W    -   H2W2
RESPONSE: H2W2 is placed in an arbitrary position - the lack
of hydrogen bonds has steric reasons.
PROBLEM: D-H Without Acceptor       O113   -   H113
RESPONSE: This hydroxyl group is involved in very weak hydrogen 
bonds to the available acceptors. The position of this group is
governed by the pattern of coordination bonds in the complex
cation.
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 938510'
