#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:03:52 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179611 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/75/4507510.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4507510
loop_
_publ_author_name
'Zhou, Jing-Min'
'Shi, Wei'
'Xu, Na'
'Cheng, Peng'
_publ_section_title
;
 A New Family of 4f-3d Heterometallic Metal--Organic Frameworks with
 2,2′-Bipyridine-3,3′-dicarboxylic Acid: Syntheses,
 Structures and Magnetic Properties
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1218
_journal_paper_doi               10.1021/cg301668g
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C48 H36 Co N8 O22 Sm2, 7(H2O)'
_chemical_formula_sum            'C48 H50 Co N8 O29 Sm2'
_chemical_formula_weight         1562.60
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   45.9697(10)
_cell_length_b                   45.9697(10)
_cell_length_c                   11.1834(3)
_cell_measurement_reflns_used    7876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2447
_cell_measurement_theta_min      2.4176
_cell_volume                     23632.9(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   53.00   79.25   0.7500   75.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935 -134.0000 -173.0000 35

  2 omega  -91.00   -4.00   0.7500   75.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -37.0000  -90.0000 116
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0097292000
_diffrn_orient_matrix_UB_12      0.0119013000
_diffrn_orient_matrix_UB_13      -0.0055175000
_diffrn_orient_matrix_UB_21      0.0117875000
_diffrn_orient_matrix_UB_22      -0.0098230000
_diffrn_orient_matrix_UB_23      -0.0063156000
_diffrn_orient_matrix_UB_31      -0.0020407000
_diffrn_orient_matrix_UB_32      -0.0000445000
_diffrn_orient_matrix_UB_33      -0.0629014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23046
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.42
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    2.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         10409
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0485P)²+193.7162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                7654
_reflns_number_total             10409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301668g_si_002.cif
_cod_data_source_block           4-Sm
_cod_original_cell_volume        23633.0(10)
_cod_database_code               4507510
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y+3/4, x+1/4, z+1/4'
3 '-x, -y+1/2, z'
4 'y+1/4, -x+1/4, z+1/4'
5 'x+1/2, y+1/2, z+1/2'
6 '-y+5/4, x+3/4, z+3/4'
7 '-x+1/2, -y+1, z+1/2'
8 'y+3/4, -x+3/4, z+3/4'
9 '-x, -y, -z'
10 'y-3/4, -x-1/4, -z-1/4'
11 'x, y-1/2, -z'
12 '-y-1/4, x-1/4, -z-1/4'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'y-1/4, -x+1/4, -z+1/4'
15 'x+1/2, y, -z+1/2'
16 '-y+1/4, x+1/4, -z+1/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
H18A H 0.6305(13) 0.455(3) -0.177(2) 0.14(5) Uiso 1 1 d D
C1 C 0.54355(16) 0.36536(13) 0.3534(6) 0.0290(15) Uani 1 1 d .
C2 C 0.52627(14) 0.36844(14) 0.2378(5) 0.0262(14) Uani 1 1 d .
C3 C 0.52900(15) 0.34753(15) 0.1508(6) 0.0324(16) Uani 1 1 d .
H3 H 0.5412 0.3317 0.1635 0.039 Uiso 1 1 calc R
C4 C 0.51385(14) 0.34985(15) 0.0449(6) 0.0317(16) Uani 1 1 d .
H4 H 0.5158 0.3358 -0.0146 0.038 Uiso 1 1 calc R
C5 C 0.49602(14) 0.37314(15) 0.0295(5) 0.0296(15) Uani 1 1 d .
H5 H 0.4858 0.3748 -0.0419 0.036 Uiso 1 1 calc R
C6 C 0.50800(12) 0.39189(13) 0.2148(5) 0.0211(13) Uani 1 1 d .
C7 C 0.50070(13) 0.41545(13) 0.3027(5) 0.0218(13) Uani 1 1 d .
C8 C 0.46211(15) 0.43970(17) 0.3877(6) 0.0414(19) Uani 1 1 d .
H8 H 0.4422 0.4435 0.3895 0.050 Uiso 1 1 calc R
C9 C 0.47943(15) 0.45345(17) 0.4693(7) 0.0432(19) Uani 1 1 d .
H9 H 0.4716 0.4653 0.5286 0.052 Uiso 1 1 calc R
C10 C 0.50928(15) 0.44909(16) 0.4603(6) 0.0364(17) Uani 1 1 d .
H10 H 0.5218 0.4588 0.5121 0.044 Uiso 1 1 calc R
C11 C 0.52043(13) 0.43042(13) 0.3745(5) 0.0225(14) Uani 1 1 d .
C12 C 0.55265(13) 0.42943(13) 0.3558(5) 0.0223(14) Uani 1 1 d .
C13 C 0.56274(14) 0.47251(14) -0.2604(6) 0.0272(15) Uani 1 1 d .
C14 C 0.54149(14) 0.49247(14) -0.1970(6) 0.0275(14) Uani 1 1 d .
C15 C 0.51198(14) 0.48577(15) -0.1992(6) 0.0343(16) Uani 1 1 d .
H15 H 0.5058 0.4680 -0.2301 0.041 Uiso 1 1 calc R
C16 C 0.49207(15) 0.50513(15) -0.1563(6) 0.0352(17) Uani 1 1 d .
H16 H 0.4724 0.5005 -0.1552 0.042 Uiso 1 1 calc R
C17 C 0.50140(14) 0.53148(15) -0.1150(6) 0.0314(16) Uani 1 1 d .
H17 H 0.4877 0.5450 -0.0896 0.038 Uiso 1 1 calc R
C18 C 0.54953(14) 0.51871(14) -0.1450(5) 0.0256(14) Uani 1 1 d .
C19 C 0.57973(14) 0.52856(14) -0.1268(6) 0.0285(15) Uani 1 1 d .
C20 C 0.61132(14) 0.56752(15) -0.1477(6) 0.0325(16) Uani 1 1 d .
H20 H 0.6146 0.5867 -0.1707 0.039 Uiso 1 1 calc R
C21 C 0.63432(15) 0.55123(16) -0.1044(7) 0.0386(18) Uani 1 1 d .
H21 H 0.6529 0.5591 -0.1005 0.046 Uiso 1 1 calc R
C22 C 0.62915(14) 0.52356(15) -0.0675(7) 0.0360(17) Uani 1 1 d .
H22 H 0.6443 0.5126 -0.0363 0.043 Uiso 1 1 calc R
C23 C 0.60178(14) 0.51147(14) -0.0757(6) 0.0304(15) Uani 1 1 d .
C24 C 0.59596(16) 0.48248(15) -0.0164(6) 0.0342(17) Uani 1 1 d .
C25 C 0.64648(19) 0.45365(18) 0.4676(7) 0.0452(17) Uani 1 1 d U
C26 C 0.66806(19) 0.47032(19) 0.3870(7) 0.0537(15) Uani 1 1 d U
C27 C 0.6626(2) 0.4998(2) 0.3642(8) 0.0662(18) Uani 1 1 d U
H27 H 0.6457 0.5082 0.3937 0.079 Uiso 1 1 calc R
C28 C 0.6819(2) 0.5169(2) 0.2987(9) 0.074(2) Uani 1 1 d U
H28 H 0.6777 0.5360 0.2765 0.089 Uiso 1 1 calc R
C29 C 0.7078(2) 0.5030(2) 0.2692(9) 0.077(2) Uani 1 1 d U
H29 H 0.7223 0.5142 0.2340 0.092 Uiso 1 1 calc R
C30 C 0.69277(17) 0.4591(2) 0.3402(7) 0.0525(15) Uani 1 1 d U
C31 C 0.69937(16) 0.4275(2) 0.3445(7) 0.0490(14) Uani 1 1 d U
C32 C 0.7318(2) 0.3904(2) 0.3897(8) 0.0673(19) Uani 1 1 d U
H32 H 0.7492 0.3845 0.4244 0.081 Uiso 1 1 calc R
C33 C 0.71585(19) 0.3697(2) 0.3381(8) 0.0661(18) Uani 1 1 d U
H33 H 0.7222 0.3505 0.3348 0.079 Uiso 1 1 calc R
C34 C 0.68985(17) 0.3779(2) 0.2903(7) 0.0535(17) Uani 1 1 d U
H34 H 0.6776 0.3640 0.2573 0.064 Uiso 1 1 calc R
C35 C 0.68140(15) 0.40748(18) 0.2907(6) 0.0407(15) Uani 1 1 d U
C36 C 0.65406(15) 0.41554(15) 0.2281(6) 0.0303(15) Uani 1 1 d .
C37 C 0.62420(13) 0.38732(13) -0.1509(5) 0.0213(13) Uani 1 1 d .
C38 C 0.64287(13) 0.36059(13) -0.1318(5) 0.0227(14) Uani 1 1 d .
C39 C 0.66527(14) 0.36161(15) -0.0488(6) 0.0340(17) Uani 1 1 d .
H39 H 0.6669 0.3775 0.0023 0.041 Uiso 1 1 calc R
C40 C 0.68490(16) 0.33945(17) -0.0417(6) 0.0438(19) Uani 1 1 d .
H40 H 0.6992 0.3395 0.0172 0.053 Uiso 1 1 calc R
C41 C 0.68327(15) 0.31732(16) -0.1221(6) 0.0370(18) Uani 1 1 d .
H41 H 0.6977 0.3032 -0.1214 0.044 Uiso 1 1 calc R
C42 C 0.64082(13) 0.33569(13) -0.2033(5) 0.0217(13) Uani 1 1 d .
C43 C 0.61670(13) 0.32877(13) -0.2887(5) 0.0210(13) Uani 1 1 d .
C44 C 0.60636(15) 0.30903(14) -0.4735(6) 0.0301(15) Uani 1 1 d .
H44 H 0.6129 0.3007 -0.5444 0.036 Uiso 1 1 calc R
C45 C 0.57736(15) 0.31274(15) -0.4585(6) 0.0327(16) Uani 1 1 d .
H45 H 0.5643 0.3073 -0.5180 0.039 Uiso 1 1 calc R
C46 C 0.56776(15) 0.32467(14) -0.3534(6) 0.0331(16) Uani 1 1 d .
H46 H 0.5479 0.3271 -0.3406 0.040 Uiso 1 1 calc R
C47 C 0.58742(13) 0.33320(13) -0.2658(5) 0.0242(14) Uani 1 1 d .
C48 C 0.57553(13) 0.34606(14) -0.1499(6) 0.0254(14) Uani 1 1 d .
N1 N 0.62613(12) 0.31665(11) -0.3917(4) 0.0263(12) Uani 1 1 d .
N2 N 0.66169(11) 0.31499(11) -0.2022(5) 0.0274(12) Uani 1 1 d .
N3 N 0.72525(15) 0.4192(2) 0.3969(6) 0.0643(16) Uani 1 1 d U
N4 N 0.71351(16) 0.47501(18) 0.2873(7) 0.0673(17) Uani 1 1 d U
N5 N 0.47205(11) 0.42117(12) 0.3058(5) 0.0296(13) Uani 1 1 d .
N6 N 0.49256(11) 0.39377(11) 0.1128(4) 0.0237(12) Uani 1 1 d .
N7 N 0.52956(11) 0.53850(12) -0.1099(5) 0.0286(13) Uani 1 1 d .
N8 N 0.58464(11) 0.55671(11) -0.1576(5) 0.0268(12) Uani 1 1 d .
O1 O 0.53050(10) 0.36962(10) 0.4495(4) 0.0378(12) Uani 1 1 d .
O2 O 0.56972(10) 0.35885(10) 0.3424(4) 0.0351(11) Uani 1 1 d .
O3 O 0.56832(10) 0.43539(10) 0.4441(4) 0.0332(11) Uani 1 1 d .
O4 O 0.56132(9) 0.42406(10) 0.2522(4) 0.0312(11) Uani 1 1 d .
O5 O 0.55679(9) 0.41629(10) -0.0201(4) 0.0341(11) Uani 1 1 d .
H5A H 0.5579 0.3990 -0.0503 0.051 Uiso 1 1 d R
H5B H 0.5410 0.4175 0.0218 0.051 Uiso 1 1 d R
O6 O 0.60791(12) 0.46786(12) 0.2428(5) 0.0577(16) Uani 1 1 d .
H6A H 0.6240 0.4774 0.2221 0.086 Uiso 1 1 d R
H6B H 0.5932 0.4805 0.2399 0.086 Uiso 1 1 d R
O7 O 0.59269(11) 0.37382(10) 0.1298(4) 0.0411(13) Uani 1 1 d .
H7A H 0.5824 0.3700 0.1940 0.062 Uiso 1 1 d R
H7B H 0.5835 0.3667 0.0677 0.062 Uiso 1 1 d R
O8 O 0.63032(11) 0.40736(13) 0.2726(4) 0.0515(15) Uani 1 1 d .
O9 O 0.65479(11) 0.42910(12) 0.1327(4) 0.0444(13) Uani 1 1 d .
O10 O 0.57286(11) 0.47778(11) 0.0351(5) 0.0477(14) Uani 1 1 d .
O11 O 0.61665(11) 0.46412(10) -0.0215(4) 0.0404(12) Uani 1 1 d .
O12 O 0.61952(10) 0.40303(10) -0.0630(4) 0.0328(11) Uani 1 1 d .
O13 O 0.61595(10) 0.39176(9) -0.2562(4) 0.0298(11) Uani 1 1 d .
O14 O 0.55755(10) 0.39647(11) -0.3648(4) 0.0364(12) Uani 1 1 d .
H14A H 0.5548 0.3862 -0.4301 0.055 Uiso 1 1 d R
H14B H 0.5603 0.3843 -0.3052 0.055 Uiso 1 1 d R
O15 O 0.61154(10) 0.38677(10) -0.5175(4) 0.0340(11) Uani 1 1 d .
H15A H 0.5959 0.3753 -0.5322 0.051 Uiso 1 1 d R
H15B H 0.6185 0.3925 -0.5896 0.051 Uiso 1 1 d R
O16 O 0.57470(11) 0.48119(11) -0.3530(4) 0.0441(13) Uani 1 1 d .
O17 O 0.56670(11) 0.44715(10) -0.2219(4) 0.0398(12) Uani 1 1 d .
O18 O 0.63246(11) 0.45245(11) -0.2514(5) 0.0374(12) Uani 1 1 d D
H18B H 0.6508 0.4474 -0.2657 0.056 Uiso 1 1 d RD
O19 O 0.65455(13) 0.43241(13) 0.5278(5) 0.0581(16) Uani 1 1 d .
O20 O 0.62191(12) 0.46317(13) 0.4726(5) 0.0530(15) Uani 1 1 d .
O21 O 0.58562(10) 0.33608(11) -0.0546(4) 0.0379(12) Uani 1 1 d .
O22 O 0.55726(10) 0.36576(10) -0.1605(4) 0.0345(11) Uani 1 1 d .
Co1 Co 0.546482(18) 0.582575(19) -0.12904(8) 0.0249(2) Uani 1 1 d .
Sm1 Sm 0.599429(7) 0.425799(7) 0.10766(3) 0.02293(11) Uani 1 1 d .
Sm2 Sm 0.599395(7) 0.428601(7) -0.38933(3) 0.02211(11) Uani 1 1 d .
O30 O 0.6376(4) 0.3270(5) 0.2273(19) 0.149(8) Uani 0.50 1 d P
O26 O 0.5997(3) 0.2739(3) -0.7551(12) 0.212(6) Uani 1 1 d U
O24 O 0.4693(3) 0.3528(4) -0.2543(15) 0.258(7) Uani 1 1 d U
O27 O 0.6919(2) 0.4565(3) -0.2352(10) 0.166(4) Uani 1 1 d U
O23 O 0.7690(2) 0.5282(3) 0.0908(8) 0.151(4) Uani 1 1 d .
O28 O 0.6812(4) 0.4781(5) 0.007(2) 0.153(8) Uani 0.50 1 d P
O25 O 0.4973(3) 0.4142(3) -0.2576(11) 0.171(5) Uani 1 1 d .
O29 O 0.56722(18) 0.50409(16) 0.3825(7) 0.101(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C2 117.8(6) . .
O2 C1 C2 116.2(6) . .
O2 C1 O1 126.0(6) . .
C3 C2 C1 119.2(6) . .
C3 C2 C6 117.8(6) . .
C6 C2 C1 122.9(5) . .
C2 C3 C4 120.6(6) . .
C5 C4 C3 118.3(6) . .
N6 C5 C4 122.8(6) . .
C2 C6 C7 125.0(5) . .
N6 C6 C2 121.7(5) . .
N6 C6 C7 113.0(5) . .
C11 C7 C6 126.0(5) . .
N5 C7 C6 112.2(5) . .
N5 C7 C11 121.8(6) . .
N5 C8 C9 123.7(7) . .
C8 C9 C10 117.4(7) . .
C11 C10 C9 120.3(6) . .
C7 C11 C12 123.3(5) . .
C10 C11 C7 117.7(6) . .
C10 C11 C12 118.8(6) . .
O3 C12 C11 116.9(5) . .
O4 C12 C11 116.8(5) . .
O4 C12 O3 126.2(6) . .
C14 C13 Sm2 173.8(4) . .
O16 C13 C14 118.8(6) . .
O16 C13 O17 121.4(6) . .
O16 C13 Sm2 64.2(4) . .
O17 C13 C14 119.7(6) . .
O17 C13 Sm2 57.2(3) . .
C15 C14 C13 119.1(6) . .
C18 C14 C13 123.3(6) . .
C18 C14 C15 117.3(6) . .
C16 C15 C14 120.2(6) . .
C15 C16 C17 119.2(6) . .
N7 C17 C16 122.2(7) . .
C14 C18 C19 125.1(6) . .
N7 C18 C14 121.7(6) . .
N7 C18 C19 113.1(5) . .
C23 C19 C18 124.3(6) . .
N8 C19 C18 114.5(6) . .
N8 C19 C23 121.1(6) . .
N8 C20 C21 122.2(6) . .
C22 C21 C20 118.6(7) . .
C21 C22 C23 121.2(7) . .
C19 C23 C24 123.0(6) . .
C22 C23 C19 117.4(6) . .
C22 C23 C24 119.2(6) . .
C23 C24 Sm1 166.6(5) . .
O10 C24 C23 120.9(6) . .
O10 C24 O11 123.4(7) . .
O10 C24 Sm1 70.8(4) . .
O11 C24 C23 115.7(6) . .
O11 C24 Sm1 52.8(3) . .
C26 C25 Sm2 171.6(6) . 1_556
O19 C25 C26 121.0(8) . .
O19 C25 Sm2 67.4(5) . 1_556
O20 C25 C26 116.5(8) . .
O20 C25 O19 122.5(8) . .
O20 C25 Sm2 55.1(4) . 1_556
C27 C26 C25 118.2(8) . .
C30 C26 C25 125.1(8) . .
C30 C26 C27 116.7(8) . .
C28 C27 C26 122.0(9) . .
C27 C28 C29 114.1(10) . .
N4 C29 C28 125.4(9) . .
C26 C30 C31 122.3(8) . .
N4 C30 C26 123.9(9) . .
N4 C30 C31 113.8(8) . .
C35 C31 C30 121.2(7) . .
C35 C31 N3 121.3(9) . .
N3 C31 C30 117.4(8) . .
C33 C32 N3 126.8(9) . .
C32 C33 C34 117.2(10) . .
C33 C34 C35 120.3(9) . .
C31 C35 C34 118.7(7) . .
C31 C35 C36 123.2(7) . .
C34 C35 C36 118.1(7) . .
C35 C36 Sm1 174.9(5) . .
O8 C36 C35 118.3(6) . .
O8 C36 Sm1 58.6(3) . .
O9 C36 C35 120.6(6) . .
O9 C36 O8 121.1(6) . .
O9 C36 Sm1 62.5(4) . .
O12 C37 C38 117.4(5) . .
O12 C37 O13 126.7(6) . .
O13 C37 C38 115.9(5) . .
C39 C38 C37 119.2(6) . .
C39 C38 C42 117.4(6) . .
C42 C38 C37 123.0(5) . .
C40 C39 C38 120.3(6) . .
C41 C40 C39 119.0(6) . .
N2 C41 C40 122.8(6) . .
C38 C42 C43 126.0(5) . .
N2 C42 C38 121.5(5) . .
N2 C42 C43 112.4(5) . .
C47 C43 C42 124.8(5) . .
N1 C43 C42 113.2(5) . .
N1 C43 C47 122.0(6) . .
N1 C44 C45 123.5(6) . .
C44 C45 C46 118.3(6) . .
C45 C46 C47 120.6(6) . .
C43 C47 C46 117.4(6) . .
C43 C47 C48 124.2(5) . .
C46 C47 C48 118.4(6) . .
O21 C48 C47 116.7(6) . .
O22 C48 C47 116.4(6) . .
O22 C48 O21 126.9(6) . .
C43 N1 Co1 114.3(4) . 6_544
C44 N1 C43 118.2(5) . .
C44 N1 Co1 122.8(4) . 6_544
C41 N2 C42 118.4(5) . .
C41 N2 Co1 123.4(4) . 6_544
C42 N2 Co1 110.8(4) . 6_544
C32 N3 C31 115.7(8) . .
C29 N4 C30 117.1(9) . .
C7 N5 Co1 110.3(4) . 9_665
C8 N5 C7 118.6(6) . .
C8 N5 Co1 123.0(5) . 9_665
C5 N6 C6 118.8(5) . .
C5 N6 Co1 121.8(4) . 9_665
C6 N6 Co1 114.1(4) . 9_665
C17 N7 C18 118.9(6) . .
C17 N7 Co1 124.5(5) . .
C18 N7 Co1 110.8(4) . .
C19 N8 Co1 110.8(4) . .
C20 N8 C19 119.3(6) . .
C20 N8 Co1 122.4(4) . .
C12 O3 Sm2 159.8(4) . 1_556
C12 O4 Sm1 148.8(4) . .
C36 O8 Sm1 95.8(4) . .
C36 O9 Sm1 92.1(4) . .
C24 O10 Sm1 84.8(4) . .
C24 O11 Sm1 102.3(4) . .
C37 O12 Sm1 165.1(4) . .
C37 O13 Sm2 143.2(4) . .
C13 O16 Sm2 91.4(4) . .
C13 O17 Sm2 98.3(4) . .
C25 O19 Sm2 87.5(5) . 1_556
C25 O20 Sm2 100.9(5) . 1_556
N1 Co1 N2 77.31(19) 4_565 4_565
N1 Co1 N5 100.5(2) 4_565 9_665
N1 Co1 N7 174.7(2) 4_565 .
N1 Co1 N8 97.4(2) 4_565 .
N2 Co1 N7 99.40(19) 4_565 .
N5 Co1 N2 177.6(2) 9_665 4_565
N5 Co1 N7 82.8(2) 9_665 .
N6 Co1 N1 85.2(2) 9_665 4_565
N6 Co1 N2 101.11(19) 9_665 4_565
N6 Co1 N5 77.53(19) 9_665 9_665
N6 Co1 N7 99.6(2) 9_665 .
N6 Co1 N8 175.4(2) 9_665 .
N8 Co1 N2 83.2(2) . 4_565
N8 Co1 N5 98.2(2) . 9_665
N8 Co1 N7 77.9(2) . .
C36 Sm1 C24 114.19(19) . .
O4 Sm1 C24 107.94(18) . .
O4 Sm1 C36 108.49(17) . .
O4 Sm1 O5 78.61(15) . .
O4 Sm1 O6 74.29(17) . .
O4 Sm1 O7 78.68(16) . .
O4 Sm1 O8 84.55(16) . .
O4 Sm1 O9 131.06(15) . .
O4 Sm1 O10 84.54(15) . .
O4 Sm1 O11 132.19(16) . .
O5 Sm1 C24 80.87(17) . .
O5 Sm1 C36 158.88(17) . .
O5 Sm1 O6 127.97(18) . .
O5 Sm1 O8 145.76(16) . .
O5 Sm1 O9 149.66(15) . .
O5 Sm1 O10 68.71(15) . .
O6 Sm1 C24 66.92(19) . .
O6 Sm1 C36 72.97(19) . .
O6 Sm1 O9 74.45(18) . .
O6 Sm1 O10 65.23(18) . .
O7 Sm1 C24 155.58(17) . .
O7 Sm1 C36 84.40(18) . .
O7 Sm1 O5 77.44(16) . .
O7 Sm1 O6 136.52(18) . .
O7 Sm1 O8 70.10(18) . .
O7 Sm1 O9 100.02(17) . .
O7 Sm1 O10 144.56(16) . .
O8 Sm1 C24 133.00(18) . .
O8 Sm1 C36 25.65(17) . .
O8 Sm1 O6 74.0(2) . .
O8 Sm1 O9 50.96(15) . .
O8 Sm1 O10 139.19(18) . .
O9 Sm1 C24 93.02(18) . .
O9 Sm1 C36 25.32(16) . .
O9 Sm1 O10 114.42(16) . .
O10 Sm1 C24 24.42(16) . .
O10 Sm1 C36 130.76(17) . .
O11 Sm1 C24 24.88(18) . .
O11 Sm1 C36 96.50(18) . .
O11 Sm1 O5 92.50(16) . .
O11 Sm1 O6 75.18(18) . .
O11 Sm1 O7 145.47(16) . .
O11 Sm1 O8 120.51(17) . .
O11 Sm1 O9 72.33(16) . .
O11 Sm1 O10 49.24(15) . .
O12 Sm1 C24 91.85(18) . .
O12 Sm1 C36 87.97(17) . .
O12 Sm1 O4 144.99(15) . .
O12 Sm1 O5 76.37(15) . .
O12 Sm1 O6 140.72(17) . .
O12 Sm1 O7 72.29(16) . .
O12 Sm1 O8 103.04(18) . .
O12 Sm1 O9 74.14(16) . .
O12 Sm1 O10 108.29(16) . .
O12 Sm1 O11 73.25(16) . .
C25 Sm2 C13 114.4(2) 1_554 .
O3 Sm2 C13 87.18(17) 1_554 .
O3 Sm2 C25 87.9(2) 1_554 1_554
O3 Sm2 O13 141.15(15) 1_554 .
O3 Sm2 O14 72.10(15) 1_554 .
O3 Sm2 O15 77.39(15) 1_554 .
O3 Sm2 O16 75.34(16) 1_554 .
O3 Sm2 O17 100.27(16) 1_554 .
O3 Sm2 O18 144.89(16) 1_554 .
O3 Sm2 O19 106.69(16) 1_554 1_554
O3 Sm2 O20 70.91(16) 1_554 1_554
O13 Sm2 C13 110.95(17) . .
O13 Sm2 C25 112.7(2) . 1_554
O13 Sm2 O14 75.59(15) . .
O13 Sm2 O15 74.70(15) . .
O13 Sm2 O16 132.61(15) . .
O13 Sm2 O17 88.10(15) . .
O13 Sm2 O18 73.95(16) . .
O13 Sm2 O19 87.76(17) . 1_554
O13 Sm2 O20 136.23(17) . 1_554
O14 Sm2 C13 84.87(16) . .
O14 Sm2 C25 151.89(18) . 1_554
O14 Sm2 O15 76.79(16) . .
O14 Sm2 O16 101.15(16) . .
O14 Sm2 O17 69.82(16) . .
O14 Sm2 O19 144.72(17) . 1_554
O14 Sm2 O20 142.91(16) . 1_554
O15 Sm2 C13 158.90(16) . .
O15 Sm2 C25 79.70(19) . 1_554
O15 Sm2 O16 151.83(15) . .
O15 Sm2 O17 145.37(16) . .
O15 Sm2 O19 68.82(17) . 1_554
O16 Sm2 C13 24.39(15) . .
O16 Sm2 C25 92.35(19) . 1_554
O16 Sm2 O19 112.79(17) . 1_554
O17 Sm2 C13 24.48(16) . .
O17 Sm2 C25 134.93(19) . 1_554
O17 Sm2 O16 48.87(14) . .
O17 Sm2 O19 141.54(17) . 1_554
O18 Sm2 C13 75.06(16) . .
O18 Sm2 C25 72.9(2) . 1_554
O18 Sm2 O14 134.08(16) . .
O18 Sm2 O15 125.49(16) . .
O18 Sm2 O16 76.32(17) . .
O18 Sm2 O17 75.60(17) . .
O18 Sm2 O19 66.52(17) . 1_554
O18 Sm2 O20 80.95(17) . 1_554
O19 Sm2 C13 130.37(17) 1_554 .
O19 Sm2 C25 25.08(19) 1_554 1_554
O20 Sm2 C13 95.97(19) 1_554 .
O20 Sm2 C25 24.0(2) 1_554 1_554
O20 Sm2 O15 92.52(18) 1_554 .
O20 Sm2 O16 72.02(18) 1_554 .
O20 Sm2 O17 119.75(18) 1_554 .
O20 Sm2 O19 49.07(18) 1_554 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.524(9) .
C1 O1 1.246(8) .
C1 O2 1.246(8) .
C2 C3 1.373(9) .
C2 C6 1.391(8) .
C3 C4 1.378(9) .
C4 C5 1.360(9) .
C5 N6 1.339(8) .
C6 C7 1.501(8) .
C6 N6 1.347(7) .
C7 C11 1.393(8) .
C7 N5 1.343(8) .
C8 C9 1.366(10) .
C8 N5 1.332(8) .
C9 C10 1.390(9) .
C10 C11 1.386(9) .
C11 C12 1.497(8) .
C12 O3 1.252(7) .
C12 O4 1.250(7) .
C13 C14 1.516(9) .
C13 O16 1.239(8) .
C13 O17 1.256(8) .
C13 Sm2 2.999(6) .
C14 C15 1.391(9) .
C14 C18 1.389(9) .
C15 C16 1.364(9) .
C16 C17 1.365(9) .
C17 N7 1.335(8) .
C18 C19 1.475(9) .
C18 N7 1.351(8) .
C19 C23 1.404(9) .
C19 N8 1.358(8) .
C20 C21 1.383(9) .
C20 N8 1.328(8) .
C21 C22 1.358(9) .
C22 C23 1.379(9) .
C23 C24 1.512(9) .
C24 O10 1.227(8) .
C24 O11 1.273(8) .
C24 Sm1 2.957(7) .
C25 C26 1.544(11) .
C25 O19 1.242(9) .
C25 O20 1.213(9) .
C25 Sm2 2.928(8) 1_556
C26 C27 1.401(13) .
C26 C30 1.353(11) .
C27 C28 1.391(12) .
C28 C29 1.392(13) .
C29 N4 1.328(12) .
C30 C31 1.482(12) .
C30 N4 1.341(10) .
C31 C35 1.376(11) .
C31 N3 1.380(10) .
C32 C33 1.331(14) .
C32 N3 1.362(12) .
C33 C34 1.362(11) .
C34 C35 1.414(11) .
C35 C36 1.486(9) .
C36 O8 1.257(8) .
C36 O9 1.236(8) .
C36 Sm1 2.889(7) .
C37 C38 1.514(8) .
C37 O12 1.239(7) .
C37 O13 1.253(7) .
C38 C39 1.387(8) .
C38 C42 1.400(8) .
C39 C40 1.363(9) .
C40 C41 1.360(10) .
C41 N2 1.341(8) .
C42 C43 1.497(8) .
C42 N2 1.351(8) .
C43 C47 1.385(8) .
C43 N1 1.352(7) .
C44 C45 1.355(9) .
C44 N1 1.336(8) .
C45 C46 1.369(9) .
C46 C47 1.389(9) .
C47 C48 1.526(8) .
C48 O21 1.250(7) .
C48 O22 1.241(8) .
N1 Co1 2.117(5) 6_544
N2 Co1 2.169(5) 6_544
N5 Co1 2.159(5) 9_665
N6 Co1 2.106(5) 9_665
N7 Co1 2.181(5) .
N8 Co1 2.143(5) .
O3 Sm2 2.368(4) 1_556
O4 Sm1 2.385(4) .
O5 Sm1 2.465(4) .
O6 Sm1 2.485(5) .
O7 Sm1 2.422(5) .
O8 Sm1 2.477(5) .
O9 Sm1 2.565(5) .
O10 Sm1 2.804(5) .
O11 Sm1 2.411(5) .
O12 Sm1 2.365(4) .
O13 Sm2 2.380(4) .
O14 Sm2 2.441(5) .
O15 Sm2 2.462(4) .
O16 Sm2 2.702(5) .
O17 Sm2 2.548(5) .
O18 Sm2 2.427(5) .
O19 Sm2 2.706(6) 1_556
O20 Sm2 2.446(5) 1_556
Co1 N1 2.117(5) 4_565
Co1 N2 2.169(5) 4_565
Co1 N5 2.159(5) 9_665
Co1 N6 2.106(5) 9_665
Sm2 C25 2.928(8) 1_554
Sm2 O3 2.368(4) 1_554
Sm2 O19 2.706(6) 1_554
Sm2 O20 2.446(5) 1_554
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 0.250 0.166 426.7 10.3
2 0.000 0.750 0.832 426.7 10.5
3 0.500 0.250 0.420 426.7 10.5
4 0.500 0.750 0.572 426.7 10.3
