# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound1Mn
_database_code_depnum_ccdc_archive 'CCDC 2159794'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2022-05-02 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;

_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/1

_chemical_name_systematic        
"Poly{[bis(mu3-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-kO:k2O,O':kO')(mu-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-kO:k2O,O')manganese(II)sodium(methanol)] hydrate methanol}"
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H22 Mn N3 Na O10, C H4 O, H2 O'
_chemical_formula_sum            'C23 H28 Mn N3 Na O12'
_chemical_formula_weight         616.41
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P2(1)/n
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4049(9)
_cell_length_b                   12.2948(7)
_cell_length_c                   15.1192(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.946(2)
_cell_angle_gamma                90
_cell_volume                     2667.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6273
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.0911
_exptl_absorpt_correction_T_min  0.0666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0923 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.7311.
The λ/2 correction factor is Not present.
;
_exptl_special_details           
;
The sample diffracted very weakly, and at high angles
the reflections were completely absent. Despite the quality of the data, the
composition and connectivity are not in doubt.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'trigonal antiprism'
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1556
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.255
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2642
_reflns_number_total             3821
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker Apex3, 2019'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.4554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 N1B(H1B), N1C(H1C), N1A(H1A), C5B(H5B), C4A(H4A), C4B(H4B), C4C(H4C),
 C5A(H5A), C5C(H5C)
2.c Idealised Me refined as rotating group:
 C61B(H61A,H61B,H61C), C61(H61D,H61E,H61F), C61C(H61G,H61H,H61I), C2N(H2NA,
 H2NB,H2NC), C2M(H2MA,H2MB,H2MC)
2.d Idealised tetrahedral OH refined as rotating group:
 O1N(H1N), O1M(H1M)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mn1 Mn 0.70640(5) 0.53294(5) 0.25088(5) 0.01468(19) Uani 1 1 d . . . . .
Na2 Na 0.68274(13) 0.79057(14) 0.25435(12) 0.0217(5) Uani 1 1 d . . . . .
O21B O 0.8149(2) 0.6543(2) 0.2332(2) 0.0165(7) Uani 1 1 d . . . . .
O31B O 0.7784(2) 0.4433(2) 0.1593(2) 0.0174(8) Uani 1 1 d . . . . .
O21C O 0.6855(2) 0.6349(2) 0.3649(2) 0.0188(8) Uani 1 1 d . . . . .
O31C O 0.7630(2) 0.4229(2) 0.3496(2) 0.0195(8) Uani 1 1 d . . . . .
O31A O 0.5825(2) 0.4362(2) 0.2262(2) 0.0180(8) Uani 1 1 d . . . . .
O21A O 0.6251(2) 0.6441(2) 0.1702(2) 0.0195(8) Uani 1 1 d . . . . .
O32C O 0.8207(2) 0.3481(3) 0.4760(2) 0.0288(9) Uani 1 1 d . . . . .
O32A O 0.4372(2) 0.3824(3) 0.1908(2) 0.0273(9) Uani 1 1 d . . . . .
O32B O 0.8604(2) 0.4030(2) 0.0458(2) 0.0287(9) Uani 1 1 d . . . . .
N1B N 0.9061(2) 0.7590(3) 0.1544(2) 0.0169(9) Uani 1 1 d . . . . .
H1B H 0.905285 0.807179 0.197367 0.020 Uiso 1 1 calc R U . . .
N1C N 0.6985(3) 0.7020(3) 0.5040(2) 0.0181(9) Uani 1 1 d . . . . .
H1C H 0.675997 0.763068 0.480639 0.022 Uiso 1 1 calc R U . . .
N1A N 0.5334(3) 0.7061(3) 0.0544(2) 0.0176(9) Uani 1 1 d . . . . .
H1A H 0.574649 0.758391 0.050846 0.021 Uiso 1 1 calc R U . . .
O1N O 0.3838(3) 0.7499(3) 0.3024(3) 0.0360(10) Uani 1 1 d . . . . .
H1N H 0.340494 0.769790 0.332528 0.054 Uiso 1 1 calc R U . . .
O1M O 0.5297(2) 0.8583(3) 0.2411(3) 0.0425(11) Uani 1 1 d . . . . .
H1M H 0.484957 0.831253 0.265570 0.064 Uiso 1 1 calc R U . . .
O1W O 0.7257(3) 0.7111(4) -0.1185(3) 0.0502(12) Uani 1 1 d G . . . .
H1WA H 0.673245 0.679261 -0.135397 0.075 Uiso 1 1 d G U . . .
H1WB H 0.714145 0.747968 -0.071605 0.075 Uiso 1 1 d G U . . .
C2B C 0.8597(3) 0.6628(4) 0.1655(3) 0.0146(11) Uani 1 1 d . . . . .
C2A C 0.5521(3) 0.6293(4) 0.1188(3) 0.0174(11) Uani 1 1 d . . . . .
C2C C 0.7114(3) 0.6179(4) 0.4457(3) 0.0164(11) Uani 1 1 d . . . . .
C3A C 0.4866(3) 0.5422(4) 0.1213(3) 0.0149(10) Uani 1 1 d . . . . .
C00M C 0.8336(3) 0.4686(4) 0.1014(3) 0.0181(11) Uani 1 1 d . . . . .
C31C C 0.7802(3) 0.4242(4) 0.4328(3) 0.0201(12) Uani 1 1 d . . . . .
C31 C 0.5025(3) 0.4472(4) 0.1840(3) 0.0169(11) Uani 1 1 d . . . . .
C3B C 0.8703(3) 0.5829(4) 0.0972(3) 0.0149(11) Uani 1 1 d . . . . .
C6B C 0.9529(3) 0.7870(4) 0.0838(3) 0.0178(11) Uani 1 1 d . . . . .
C3C C 0.7520(3) 0.5212(4) 0.4856(3) 0.0162(11) Uani 1 1 d . . . . .
C6A C 0.4571(3) 0.7090(4) -0.0045(3) 0.0180(11) Uani 1 1 d . . . . .
C5B C 0.9588(3) 0.7139(4) 0.0175(3) 0.0203(12) Uani 1 1 d . . . . .
H5B H 0.989790 0.731657 -0.033550 0.024 Uiso 1 1 calc R U . . .
C4A C 0.4083(3) 0.5461(4) 0.0625(3) 0.0198(11) Uani 1 1 d . . . . .
H4A H 0.362822 0.490532 0.065154 0.024 Uiso 1 1 calc R U . . .
C6C C 0.7172(3) 0.7001(4) 0.5936(3) 0.0216(12) Uani 1 1 d . . . . .
C4B C 0.9183(3) 0.6119(4) 0.0260(3) 0.0196(12) Uani 1 1 d . . . . .
H4B H 0.924046 0.559790 -0.019604 0.024 Uiso 1 1 calc R U . . .
C4C C 0.7710(3) 0.5196(4) 0.5765(3) 0.0218(12) Uani 1 1 d . . . . .
H4C H 0.797905 0.455738 0.603279 0.026 Uiso 1 1 calc R U . . .
C5A C 0.3928(3) 0.6283(4) -0.0008(3) 0.0192(12) Uani 1 1 d . . . . .
H5A H 0.338094 0.627881 -0.040726 0.023 Uiso 1 1 calc R U . . .
C61B C 0.9949(3) 0.8982(3) 0.0857(3) 0.0241(12) Uani 1 1 d . . . . .
H61A H 0.945688 0.952738 0.088999 0.036 Uiso 1 1 calc R U . . .
H61B H 1.026589 0.909838 0.031694 0.036 Uiso 1 1 calc R U . . .
H61C H 1.040016 0.905093 0.137804 0.036 Uiso 1 1 calc R U . . .
C61 C 0.4514(3) 0.8002(4) -0.0709(3) 0.0248(13) Uani 1 1 d . . . . .
H61D H 0.449991 0.869982 -0.039640 0.037 Uiso 1 1 calc R U . . .
H61E H 0.394584 0.792358 -0.110923 0.037 Uiso 1 1 calc R U . . .
H61F H 0.505931 0.797880 -0.105376 0.037 Uiso 1 1 calc R U . . .
C5C C 0.7528(3) 0.6068(4) 0.6311(3) 0.0256(13) Uani 1 1 d . . . . .
H5C H 0.765121 0.601283 0.693708 0.031 Uiso 1 1 calc R U . . .
C61C C 0.6965(3) 0.7999(4) 0.6440(3) 0.0262(13) Uani 1 1 d . . . . .
H61G H 0.748064 0.851523 0.642060 0.039 Uiso 1 1 calc R U . . .
H61H H 0.688766 0.780614 0.705823 0.039 Uiso 1 1 calc R U . . .
H61I H 0.638939 0.833168 0.617229 0.039 Uiso 1 1 calc R U . . .
C2N C 0.4059(4) 0.6400(4) 0.3213(4) 0.0366(15) Uani 1 1 d . . . . .
H2NA H 0.368340 0.592961 0.279987 0.055 Uiso 1 1 calc R U . . .
H2NB H 0.392560 0.623209 0.382327 0.055 Uiso 1 1 calc R U . . .
H2NC H 0.472191 0.627587 0.314856 0.055 Uiso 1 1 calc R U . . .
C2M C 0.5024(4) 0.9578(5) 0.2021(4) 0.0475(17) Uani 1 1 d . . . . .
H2MA H 0.467101 0.944624 0.144782 0.071 Uiso 1 1 calc R U . . .
H2MB H 0.557837 1.001298 0.193002 0.071 Uiso 1 1 calc R U . . .
H2MC H 0.463273 0.997189 0.241232 0.071 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
Mn1 Na2 3.1867(18) . ?
Mn1 Na2 3.3849(18) 2_645 ?
Mn1 O21B 2.194(3) . ?
Mn1 O31B 2.110(3) . ?
Mn1 O21C 2.173(3) . ?
Mn1 O31C 2.124(3) . ?
Mn1 O31A 2.150(3) . ?
Mn1 O21A 2.117(3) . ?
Na2 O21B 2.577(3) . ?
Na2 O31B 2.328(3) 2_655 ?
Na2 O21C 2.540(3) . ?
Na2 O31C 2.437(3) 2_655 ?
Na2 O21A 2.317(3) . ?
Na2 O1M 2.348(4) . ?
Na2 C00M 3.113(5) 2_655 ?
O21B C2B 1.260(5) . ?
O31B C00M 1.271(5) . ?
O21C C2C 1.263(5) . ?
O31C C31C 1.262(5) . ?
O31A C31 1.275(5) . ?
O21A C2A 1.266(5) . ?
O32C C31C 1.256(5) . ?
O32A C31 1.244(5) . ?
O32B C00M 1.251(5) . ?
N1B H1B 0.8800 . ?
N1B C2B 1.377(5) . ?
N1B C6B 1.355(5) . ?
N1C H1C 0.8800 . ?
N1C C2C 1.381(5) . ?
N1C C6C 1.359(6) . ?
N1A H1A 0.8800 . ?
N1A C2A 1.366(5) . ?
N1A C6A 1.354(6) . ?
O1N H1N 0.8400 . ?
O1N C2N 1.412(5) . ?
O1M H1M 0.8400 . ?
O1M C2M 1.399(6) . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8697 . ?
C2B C3B 1.442(6) . ?
C2A C3A 1.430(6) . ?
C2C C3C 1.435(6) . ?
C3A C31 1.509(6) . ?
C3A C4A 1.375(6) . ?
C00M C3B 1.505(6) . ?
C31C C3C 1.511(6) . ?
C3B C4B 1.376(6) . ?
C6B C5B 1.354(6) . ?
C6B C61B 1.495(6) . ?
C3C C4C 1.378(6) . ?
C6A C5A 1.362(6) . ?
C6A C61 1.503(6) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.394(6) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.397(6) . ?
C6C C5C 1.360(6) . ?
C6C C61C 1.488(6) . ?
C4B H4B 0.9500 . ?
C4C H4C 0.9500 . ?
C4C C5C 1.392(6) . ?
C5A H5A 0.9500 . ?
C61B H61A 0.9800 . ?
C61B H61B 0.9800 . ?
C61B H61C 0.9800 . ?
C61 H61D 0.9800 . ?
C61 H61E 0.9800 . ?
C61 H61F 0.9800 . ?
C5C H5C 0.9500 . ?
C61C H61G 0.9800 . ?
C61C H61H 0.9800 . ?
C61C H61I 0.9800 . ?
C2N H2NA 0.9800 . ?
C2N H2NB 0.9800 . ?
C2N H2NC 0.9800 . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?

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
Na2 Mn1 Na2 157.93(3) . 2_645 ?
O21B Mn1 Na2 104.66(8) . 2_645 ?
O21B Mn1 Na2 53.46(8) . . ?
O31B Mn1 Na2 42.74(9) . 2_645 ?
O31B Mn1 Na2 126.09(9) . . ?
O31B Mn1 O21B 83.07(11) . . ?
O31B Mn1 O21C 158.61(12) . . ?
O31B Mn1 O31C 87.02(12) . . ?
O31B Mn1 O31A 92.55(11) . . ?
O31B Mn1 O21A 103.74(12) . . ?
O21C Mn1 Na2 128.61(9) . 2_645 ?
O21C Mn1 Na2 52.52(8) . . ?
O21C Mn1 O21B 81.60(11) . . ?
O31C Mn1 Na2 131.03(9) . . ?
O31C Mn1 Na2 45.78(9) . 2_645 ?
O31C Mn1 O21B 106.53(12) . . ?
O31C Mn1 O21C 83.15(11) . . ?
O31C Mn1 O31A 91.84(12) . . ?
O31A Mn1 Na2 83.98(9) . 2_645 ?
O31A Mn1 Na2 117.67(9) . . ?
O31A Mn1 O21B 160.80(11) . . ?
O31A Mn1 O21C 106.68(12) . . ?
O21A Mn1 Na2 46.61(9) . . ?
O21A Mn1 Na2 142.52(9) . 2_645 ?
O21A Mn1 O21B 81.66(11) . . ?
O21A Mn1 O21C 88.71(12) . . ?
O21A Mn1 O31C 167.38(13) . . ?
O21A Mn1 O31A 81.24(11) . . ?
Mn1 Na2 Mn1 145.42(6) . 2_655 ?
O21B Na2 Mn1 102.37(8) . 2_655 ?
O21B Na2 Mn1 43.16(7) . . ?
O21B Na2 C00M 130.20(12) . 2_655 ?
O31B Na2 Mn1 142.20(10) 2_655 . ?
O31B Na2 Mn1 37.97(8) 2_655 2_655 ?
O31B Na2 O21B 116.71(12) 2_655 . ?
O31B Na2 O21C 104.45(12) 2_655 . ?
O31B Na2 O31C 75.39(11) 2_655 2_655 ?
O31B Na2 O1M 86.60(14) 2_655 . ?
O31B Na2 C00M 21.39(11) 2_655 2_655 ?
O21C Na2 Mn1 42.77(7) . . ?
O21C Na2 Mn1 134.29(10) . 2_655 ?
O21C Na2 O21B 67.79(10) . . ?
O21C Na2 C00M 93.83(12) . 2_655 ?
O31C Na2 Mn1 127.76(10) 2_655 . ?
O31C Na2 Mn1 38.64(8) 2_655 2_655 ?
O31C Na2 O21B 94.15(11) 2_655 . ?
O31C Na2 O21C 160.05(13) 2_655 . ?
O31C Na2 C00M 91.71(13) 2_655 2_655 ?
O21A Na2 Mn1 144.94(10) . 2_655 ?
O21A Na2 Mn1 41.61(8) . . ?
O21A Na2 O21B 70.13(11) . . ?
O21A Na2 O31B 172.97(14) . 2_655 ?
O21A Na2 O21C 76.14(11) . . ?
O21A Na2 O31C 106.52(12) . 2_655 ?
O21A Na2 O1M 86.53(14) . . ?
O21A Na2 C00M 152.40(14) . 2_655 ?
O1M Na2 Mn1 97.29(10) . 2_655 ?
O1M Na2 Mn1 116.88(11) . . ?
O1M Na2 O21B 156.64(14) . . ?
O1M Na2 O21C 106.56(13) . . ?
O1M Na2 O31C 93.37(13) . 2_655 ?
O1M Na2 C00M 71.56(14) . 2_655 ?
C00M Na2 Mn1 57.42(9) 2_655 2_655 ?
C00M Na2 Mn1 136.48(11) 2_655 . ?
Mn1 O21B Na2 83.39(10) . . ?
C2B O21B Mn1 125.1(3) . . ?
C2B O21B Na2 118.9(3) . . ?
Mn1 O31B Na2 99.29(13) . 2_645 ?
C00M O31B Mn1 134.1(3) . . ?
C00M O31B Na2 116.7(3) . 2_645 ?
Mn1 O21C Na2 84.70(11) . . ?
C2C O21C Mn1 128.5(3) . . ?
C2C O21C Na2 138.4(3) . . ?
Mn1 O31C Na2 95.58(13) . 2_645 ?
C31C O31C Mn1 136.4(3) . . ?
C31C O31C Na2 127.2(3) . 2_645 ?
C31 O31A Mn1 136.8(3) . . ?
Mn1 O21A Na2 91.78(12) . . ?
C2A O21A Mn1 130.5(3) . . ?
C2A O21A Na2 133.5(3) . . ?
C2B N1B H1B 116.8 . . ?
C6B N1B H1B 116.8 . . ?
C6B N1B C2B 126.5(4) . . ?
C2C N1C H1C 116.7 . . ?
C6C N1C H1C 116.7 . . ?
C6C N1C C2C 126.7(4) . . ?
C2A N1A H1A 117.1 . . ?
C6A N1A H1A 117.1 . . ?
C6A N1A C2A 125.8(4) . . ?
C2N O1N H1N 109.5 . . ?
Na2 O1M H1M 124.9 . . ?
C2M O1M Na2 125.0(3) . . ?
C2M O1M H1M 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?
O21B C2B N1B 117.3(4) . . ?
O21B C2B C3B 128.1(4) . . ?
N1B C2B C3B 114.6(4) . . ?
O21A C2A N1A 116.1(4) . . ?
O21A C2A C3A 127.4(4) . . ?
N1A C2A C3A 116.5(4) . . ?
O21C C2C N1C 116.6(4) . . ?
O21C C2C C3C 128.3(4) . . ?
N1C C2C C3C 115.1(4) . . ?
C2A C3A C31 122.1(4) . . ?
C4A C3A C2A 117.6(4) . . ?
C4A C3A C31 120.3(4) . . ?
O31B C00M Na2 41.9(2) . 2_645 ?
O31B C00M C3B 120.0(4) . . ?
O32B C00M Na2 93.7(3) . 2_645 ?
O32B C00M O31B 123.6(4) . . ?
O32B C00M C3B 116.4(4) . . ?
C3B C00M Na2 137.2(3) . 2_645 ?
O31C C31C C3C 119.9(4) . . ?
O32C C31C O31C 123.5(4) . . ?
O32C C31C C3C 116.6(4) . . ?
O31A C31 C3A 118.6(4) . . ?
O32A C31 O31A 123.2(4) . . ?
O32A C31 C3A 118.2(4) . . ?
C2B C3B C00M 123.2(4) . . ?
C4B C3B C2B 118.4(4) . . ?
C4B C3B C00M 118.5(4) . . ?
N1B C6B C61B 116.4(4) . . ?
C5B C6B N1B 118.8(4) . . ?
C5B C6B C61B 124.8(4) . . ?
C2C C3C C31C 123.4(4) . . ?
C4C C3C C2C 118.1(4) . . ?
C4C C3C C31C 118.4(4) . . ?
N1A C6A C5A 118.1(4) . . ?
N1A C6A C61 116.9(4) . . ?
C5A C6A C61 125.0(4) . . ?
C6B C5B H5B 120.8 . . ?
C6B C5B C4B 118.4(4) . . ?
C4B C5B H5B 120.8 . . ?
C3A C4A H4A 118.6 . . ?
C3A C4A C5A 122.9(4) . . ?
C5A C4A H4A 118.6 . . ?
N1C C6C C5C 117.7(4) . . ?
N1C C6C C61C 117.7(4) . . ?
C5C C6C C61C 124.6(4) . . ?
C3B C4B C5B 123.2(4) . . ?
C3B C4B H4B 118.4 . . ?
C5B C4B H4B 118.4 . . ?
C3C C4C H4C 118.4 . . ?
C3C C4C C5C 123.3(4) . . ?
C5C C4C H4C 118.4 . . ?
C6A C5A C4A 119.0(4) . . ?
C6A C5A H5A 120.5 . . ?
C4A C5A H5A 120.5 . . ?
C6B C61B H61A 109.5 . . ?
C6B C61B H61B 109.5 . . ?
C6B C61B H61C 109.5 . . ?
H61A C61B H61B 109.5 . . ?
H61A C61B H61C 109.5 . . ?
H61B C61B H61C 109.5 . . ?
C6A C61 H61D 109.5 . . ?
C6A C61 H61E 109.5 . . ?
C6A C61 H61F 109.5 . . ?
H61D C61 H61E 109.5 . . ?
H61D C61 H61F 109.5 . . ?
H61E C61 H61F 109.5 . . ?
C6C C5C C4C 119.1(5) . . ?
C6C C5C H5C 120.5 . . ?
C4C C5C H5C 120.5 . . ?
C6C C61C H61G 109.5 . . ?
C6C C61C H61H 109.5 . . ?
C6C C61C H61I 109.5 . . ?
H61G C61C H61H 109.5 . . ?
H61G C61C H61I 109.5 . . ?
H61H C61C H61I 109.5 . . ?
O1N C2N H2NA 109.5 . . ?
O1N C2N H2NB 109.5 . . ?
O1N C2N H2NC 109.5 . . ?
H2NA C2N H2NB 109.5 . . ?
H2NA C2N H2NC 109.5 . . ?
H2NB C2N H2NC 109.5 . . ?
O1M C2M H2MA 109.5 . . ?
O1M C2M H2MB 109.5 . . ?
O1M C2M H2MC 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?

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
_geom_hbond_publ_flag
N1B H1B O31A 0.88 1.96 2.825(5) 166.6 2_655 yes
N1C H1C O32B 0.88 1.83 2.699(5) 167.9 2_655 yes
N1A H1A O32C 0.88 1.94 2.801(5) 165.7 2_655 yes
O1N H1N O1W 0.84 1.88 2.705(5) 165.4 4_576 yes
O1M H1M O1N 0.84 1.89 2.719(5) 168.7 . yes
O1W H1WA O32A 0.87 1.89 2.754(5) 170.7 3_665 yes
O1W H1WB O32C 0.87 1.99 2.858(5) 171.9 2_655 yes

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
Mn1 O21B C2B N1B 162.8(3) . . . . ?
Mn1 O21B C2B C3B -18.2(6) . . . . ?
Mn1 O31B C00M Na2 137.6(5) . . . 2_645 ?
Mn1 O31B C00M O32B -171.1(3) . . . . ?
Mn1 O31B C00M C3B 8.9(6) . . . . ?
Mn1 O21C C2C N1C 172.7(3) . . . . ?
Mn1 O21C C2C C3C -8.0(7) . . . . ?
Mn1 O31C C31C O32C -175.1(3) . . . . ?
Mn1 O31C C31C C3C 4.6(7) . . . . ?
Mn1 O31A C31 O32A -169.3(3) . . . . ?
Mn1 O31A C31 C3A 11.8(6) . . . . ?
Mn1 O21A C2A N1A -158.8(3) . . . . ?
Mn1 O21A C2A C3A 22.2(7) . . . . ?
Na2 O21B C2B N1B 59.6(5) . . . . ?
Na2 O21B C2B C3B -121.3(4) . . . . ?
Na2 O31B C00M O32B 51.3(6) 2_645 . . . ?
Na2 O31B C00M C3B -128.7(4) 2_645 . . . ?
Na2 O21C C2C N1C 36.8(6) . . . . ?
Na2 O21C C2C C3C -143.8(4) . . . . ?
Na2 O31C C31C O32C -8.4(7) 2_645 . . . ?
Na2 O31C C31C C3C 171.3(3) 2_645 . . . ?
Na2 O21A C2A N1A 51.0(6) . . . . ?
Na2 O21A C2A C3A -128.0(4) . . . . ?
Na2 C00M C3B C2B -38.8(7) 2_645 . . . ?
Na2 C00M C3B C4B 139.5(4) 2_645 . . . ?
O21B C2B C3B C00M -5.5(7) . . . . ?
O21B C2B C3B C4B 176.3(4) . . . . ?
O31B C00M C3B C2B 11.4(7) . . . . ?
O31B C00M C3B C4B -170.4(4) . . . . ?
O21C C2C C3C C31C 6.7(7) . . . . ?
O21C C2C C3C C4C -177.1(5) . . . . ?
O31C C31C C3C C2C -4.4(7) . . . . ?
O31C C31C C3C C4C 179.4(4) . . . . ?
O21A C2A C3A C31 -6.0(7) . . . . ?
O21A C2A C3A C4A 175.6(4) . . . . ?
O32C C31C C3C C2C 175.3(4) . . . . ?
O32C C31C C3C C4C -0.8(6) . . . . ?
O32B C00M C3B C2B -168.6(4) . . . . ?
O32B C00M C3B C4B 9.6(6) . . . . ?
N1B C2B C3B C00M 173.6(4) . . . . ?
N1B C2B C3B C4B -4.6(6) . . . . ?
N1B C6B C5B C4B -1.6(7) . . . . ?
N1C C2C C3C C31C -174.0(4) . . . . ?
N1C C2C C3C C4C 2.2(6) . . . . ?
N1C C6C C5C C4C 1.9(7) . . . . ?
N1A C2A C3A C31 174.9(4) . . . . ?
N1A C2A C3A C4A -3.5(6) . . . . ?
N1A C6A C5A C4A -0.5(7) . . . . ?
C2B N1B C6B C5B -2.3(7) . . . . ?
C2B N1B C6B C61B 177.9(4) . . . . ?
C2B C3B C4B C5B 1.3(7) . . . . ?
C2A N1A C6A C5A -0.6(7) . . . . ?
C2A N1A C6A C61 -179.0(4) . . . . ?
C2A C3A C31 O31A -10.6(6) . . . . ?
C2A C3A C31 O32A 170.4(4) . . . . ?
C2A C3A C4A C5A 2.7(7) . . . . ?
C2C N1C C6C C5C 0.5(7) . . . . ?
C2C N1C C6C C61C -179.0(4) . . . . ?
C2C C3C C4C C5C 0.0(7) . . . . ?
C3A C4A C5A C6A -0.7(7) . . . . ?
C00M C3B C4B C5B -177.0(4) . . . . ?
C31C C3C C4C C5C 176.4(4) . . . . ?
C31 C3A C4A C5A -175.8(4) . . . . ?
C6B N1B C2B O21B -175.5(4) . . . . ?
C6B N1B C2B C3B 5.4(6) . . . . ?
C6B C5B C4B C3B 1.9(7) . . . . ?
C3C C4C C5C C6C -2.1(8) . . . . ?
C6A N1A C2A O21A -176.5(4) . . . . ?
C6A N1A C2A C3A 2.6(7) . . . . ?
C4A C3A C31 O31A 167.8(4) . . . . ?
C4A C3A C31 O32A -11.2(6) . . . . ?
C6C N1C C2C O21C 176.8(4) . . . . ?
C6C N1C C2C C3C -2.6(7) . . . . ?
C61B C6B C5B C4B 178.3(5) . . . . ?
C61 C6A C5A C4A 177.8(4) . . . . ?
C61C C6C C5C C4C -178.6(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_Compound1Mn         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The sample diffracted very weakly, and at high angles
the reflections were completely absent. Despite the quality of the data, the
composition and connectivity are not in doubt.
;
# end Validation Reply Form
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound4Cu
_database_code_depnum_ccdc_archive 'CCDC 2159796'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2022-05-02 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        
bis[tris(2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O')(mu-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O':kO'')(methanol)dicopper(II)][bis(2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O')bis(mu-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O':kO'')dicopper(II)]bis[bis(2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O')(methanol)copper(II)]hexadecahydrate}
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H176 Cu8 N16 O84'
_chemical_formula_weight         3647.06


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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.4921(14)
_cell_length_b                   9.4963(8)
_cell_length_c                   37.786(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.627(2)
_cell_angle_gamma                90
_cell_volume                     7345.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    51215
_cell_measurement_theta_min      2.211
_cell_measurement_theta_max      28.767

_exptl_crystal_description       'trigonal antiprism'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             3776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.251
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_special_details           
;
?
;

_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  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_reflns_number            51215
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         28.767
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             18812
_reflns_number_gt                12339
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0892P)²+8.0472P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18810
_refine_ls_number_parameters     1021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1628
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_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
Cu1 Cu 0.99140(2) 0.10505(5) 0.43366(2) 0.01356(11) Uani 1 1 d . . . . .
Cu2 Cu 0.50282(2) 0.60592(5) 0.55976(2) 0.01117(11) Uani 1 1 d . . . . .
Cu3 Cu 0.26704(2) 0.60982(5) 0.31661(2) 0.01280(11) Uani 1 1 d . . . . .
Cu4 Cu 0.25851(2) 0.40232(5) 0.19033(2) 0.01442(11) Uani 1 1 d . . . . .
N1A N 1.11590(12) -0.2298(3) 0.42724(7) 0.0112(6) Uani 1 1 d . . . . .
H1A H 1.140137 -0.194238 0.411550 0.013 Uiso 1 1 calc R U . . .
C2A C 1.06509(15) -0.1492(4) 0.43840(8) 0.0113(7) Uani 1 1 d . . . . .
C3A C 1.02617(15) -0.2101(4) 0.46450(8) 0.0117(7) Uani 1 1 d . . . . .
C31A C 0.96812(15) -0.1368(4) 0.47860(9) 0.0131(7) Uani 1 1 d . . . . .
C4A C 1.04166(17) -0.3423(4) 0.47690(9) 0.0168(7) Uani 1 1 d . . . . .
H4A H 1.016718 -0.381569 0.494334 0.020 Uiso 1 1 calc R U . . .
C5A C 1.09373(17) -0.4202(4) 0.46422(9) 0.0185(8) Uani 1 1 d . . . . .
H5A H 1.102903 -0.510267 0.472753 0.022 Uiso 1 1 calc R U . . .
C6A C 1.13064(16) -0.3608(4) 0.43906(9) 0.0148(7) Uani 1 1 d . . . . .
C61A C 1.18689(16) -0.4345(4) 0.42319(9) 0.0186(8) Uani 1 1 d . . . . .
H61M H 1.171222 -0.515641 0.410263 0.028 Uiso 1 1 calc R U . . .
H61N H 1.217618 -0.463448 0.441706 0.028 Uiso 1 1 calc R U . . .
H61O H 1.207903 -0.371503 0.407411 0.028 Uiso 1 1 calc R U . . .
O1A O 0.94854(10) -0.0197(3) 0.46550(6) 0.0145(5) Uani 1 1 d . . . . .
O2A O 0.94040(12) -0.1967(3) 0.50302(7) 0.0235(6) Uani 1 1 d . . . . .
O21A O 1.05828(11) -0.0297(3) 0.42362(6) 0.0160(5) Uani 1 1 d . . . . .
N1B N 0.87468(12) 0.4542(3) 0.44072(7) 0.0125(6) Uani 1 1 d . . . . .
H1B H 0.846909 0.417161 0.454343 0.015 Uiso 1 1 calc R U . . .
C2B C 0.92502(15) 0.3700(4) 0.43057(8) 0.0103(6) Uani 1 1 d . . . . .
C3B C 0.96885(15) 0.4319(4) 0.40689(8) 0.0105(7) Uani 1 1 d . . . . .
C31B C 1.02656(15) 0.3544(4) 0.39361(8) 0.0107(7) Uani 1 1 d . . . . .
C4B C 0.95768(16) 0.5689(4) 0.39642(9) 0.0164(7) Uani 1 1 d . . . . .
H4B H 0.985611 0.609421 0.380591 0.020 Uiso 1 1 calc R U . . .
C5B C 0.90664(17) 0.6495(4) 0.40842(10) 0.0189(8) Uani 1 1 d . . . . .
H5B H 0.901014 0.742272 0.401030 0.023 Uiso 1 1 calc R U . . .
C6B C 0.86484(16) 0.5900(4) 0.43125(9) 0.0139(7) Uani 1 1 d . . . . .
C61B C 0.80849(17) 0.6648(4) 0.44634(11) 0.0249(9) Uani 1 1 d . . . . .
H61P H 0.768385 0.626289 0.436392 0.037 Uiso 1 1 calc R U . . .
H61Q H 0.810750 0.763188 0.440731 0.037 Uiso 1 1 calc R U . . .
H61R H 0.810040 0.652941 0.471592 0.037 Uiso 1 1 calc R U . . .
O1B O 1.04200(11) 0.2353(3) 0.40669(6) 0.0169(5) Uani 1 1 d . . . . .
O2B O 1.05945(11) 0.4113(3) 0.37036(6) 0.0164(5) Uani 1 1 d . . . . .
O21B O 0.92682(11) 0.2473(3) 0.44365(6) 0.0166(5) Uani 1 1 d . . . . .
N1C N 0.39246(13) 0.2542(3) 0.57514(7) 0.0121(6) Uani 1 1 d . . . . .
H1C H 0.368734 0.289684 0.591082 0.014 Uiso 1 1 calc R U . . .
C2C C 0.43883(15) 0.3397(4) 0.56150(8) 0.0114(7) Uani 1 1 d . . . . .
C3C C 0.47749(14) 0.2802(4) 0.53548(8) 0.0098(6) Uani 1 1 d . . . . .
C31C C 0.53162(14) 0.3565(4) 0.51869(8) 0.0114(7) Uani 1 1 d . . . . .
C4C C 0.46610(16) 0.1421(4) 0.52568(9) 0.0142(7) Uani 1 1 d . . . . .
H4C H 0.491202 0.102880 0.508309 0.017 Uiso 1 1 calc R U . . .
C5C C 0.41860(16) 0.0585(4) 0.54067(9) 0.0155(7) Uani 1 1 d . . . . .
H5C H 0.412701 -0.034979 0.533933 0.019 Uiso 1 1 calc R U . . .
C6C C 0.38067(16) 0.1191(4) 0.56579(8) 0.0134(7) Uani 1 1 d . . . . .
C61C C 0.32615(17) 0.0438(4) 0.58264(9) 0.0191(8) Uani 1 1 d . . . . .
H61S H 0.336311 -0.054723 0.584465 0.029 Uiso 1 1 calc R U . . .
H61T H 0.286527 0.055998 0.568410 0.029 Uiso 1 1 calc R U . . .
H61U H 0.320558 0.081596 0.605862 0.029 Uiso 1 1 calc R U . . .
O1C O 0.55049(11) 0.4760(3) 0.53165(6) 0.0144(5) Uani 1 1 d . . . . .
O2C O 0.55747(11) 0.3035(3) 0.49271(6) 0.0159(5) Uani 1 1 d . . . . .
O21C O 0.44196(11) 0.4649(3) 0.57401(6) 0.0152(5) Uani 1 1 d . . . . .
N1D N 0.62575(12) 0.9405(3) 0.55081(7) 0.0114(6) Uani 1 1 d . . . . .
H1D H 0.648314 0.903407 0.534588 0.014 Uiso 1 1 calc R U . . .
C2D C 0.57789(14) 0.8594(4) 0.56466(8) 0.0096(6) Uani 1 1 d . . . . .
C3D C 0.54015(14) 0.9230(4) 0.59080(8) 0.0099(6) Uani 1 1 d . . . . .
C31D C 0.48383(15) 0.8472(4) 0.60622(8) 0.0104(6) Uani 1 1 d . . . . .
C4D C 0.55547(15) 1.0580(4) 0.60136(8) 0.0129(7) Uani 1 1 d . . . . .
H4D H 0.531643 1.099394 0.618957 0.015 Uiso 1 1 calc R U . . .
C5D C 0.60541(16) 1.1353(4) 0.58668(9) 0.0171(7) Uani 1 1 d . . . . .
H5D H 0.614837 1.226323 0.594393 0.021 Uiso 1 1 calc R U . . .
C6D C 0.64037(15) 1.0743(4) 0.56062(9) 0.0137(7) Uani 1 1 d . . . . .
C61D C 0.69319(17) 1.1463(4) 0.54170(10) 0.0217(8) Uani 1 1 d . . . . .
H61V H 0.734531 1.104444 0.548502 0.033 Uiso 1 1 calc R U . . .
H61W H 0.693910 1.244383 0.547829 0.033 Uiso 1 1 calc R U . . .
H61X H 0.685142 1.136365 0.516599 0.033 Uiso 1 1 calc R U . . .
O1D O 0.46327(11) 0.7312(3) 0.59249(6) 0.0146(5) Uani 1 1 d . . . . .
O2D O 0.45763(12) 0.9009(3) 0.63214(6) 0.0180(5) Uani 1 1 d . . . . .
O21D O 0.57260(11) 0.7348(3) 0.55213(6) 0.0149(5) Uani 1 1 d . . . . .
N1E N 0.14549(12) 0.2708(3) 0.32266(7) 0.0111(6) Uani 1 1 d . . . . .
H1E H 0.120847 0.305227 0.338324 0.013 Uiso 1 1 calc R U . . .
C2E C 0.19466(15) 0.3545(4) 0.31112(8) 0.0109(7) Uani 1 1 d . . . . .
C3E C 0.23348(15) 0.2975(4) 0.28449(8) 0.0102(6) Uani 1 1 d . . . . .
C31E C 0.28940(15) 0.3746(4) 0.26897(8) 0.0108(6) Uani 1 1 d . . . . .
C4E C 0.22021(17) 0.1618(4) 0.27273(9) 0.0157(7) Uani 1 1 d . . . . .
H4E H 0.245343 0.124313 0.255151 0.019 Uiso 1 1 calc R U . . .
C5E C 0.17118(17) 0.0796(4) 0.28601(9) 0.0175(7) Uani 1 1 d . . . . .
H5E H 0.164370 -0.012267 0.278144 0.021 Uiso 1 1 calc R U . . .
C6E C 0.13273(16) 0.1377(4) 0.31123(9) 0.0132(7) Uani 1 1 d . . . . .
C61E C 0.07622(17) 0.0622(4) 0.32654(9) 0.0197(8) Uani 1 1 d . . . . .
H61A H 0.063652 0.110111 0.347538 0.030 Uiso 1 1 calc R U . . .
H61B H 0.088805 -0.032644 0.332401 0.030 Uiso 1 1 calc R U . . .
H61C H 0.040051 0.060851 0.309474 0.030 Uiso 1 1 calc R U . . .
O1E O 0.30980(11) 0.4899(3) 0.28374(6) 0.0142(5) Uani 1 1 d . . . . .
O2E O 0.31469(11) 0.3244(3) 0.24270(6) 0.0152(5) Uani 1 1 d . . . . .
O21E O 0.19998(11) 0.4745(3) 0.32577(6) 0.0158(5) Uani 1 1 d . . . . .
N1F N 0.37964(13) 0.9606(3) 0.30554(7) 0.0112(6) Uani 1 1 d . . . . .
H1F H 0.405983 0.923805 0.291069 0.013 Uiso 1 1 calc R U . . .
C2F C 0.33171(14) 0.8753(4) 0.31795(8) 0.0094(6) Uani 1 1 d . . . . .
C3F C 0.28963(14) 0.9374(4) 0.34263(8) 0.0107(7) Uani 1 1 d . . . . .
C31F C 0.23351(15) 0.8595(4) 0.35716(8) 0.0095(6) Uani 1 1 d . . . . .
C4F C 0.30053(16) 1.0756(4) 0.35245(9) 0.0149(7) Uani 1 1 d . . . . .
H4F H 0.274400 1.115678 0.369236 0.018 Uiso 1 1 calc R U . . .
C5F C 0.34933(16) 1.1576(4) 0.33814(9) 0.0160(7) Uani 1 1 d . . . . .
H5F H 0.354751 1.251316 0.344806 0.019 Uiso 1 1 calc R U . . .
C6F C 0.38903(15) 1.0981(4) 0.31416(9) 0.0133(7) Uani 1 1 d . . . . .
C61F C 0.44132(16) 1.1748(4) 0.29597(9) 0.0186(8) Uani 1 1 d . . . . .
H61D H 0.482985 1.133947 0.302540 0.028 Uiso 1 1 calc R U . . .
H61E H 0.441118 1.272072 0.302845 0.028 Uiso 1 1 calc R U . . .
H61F H 0.433549 1.167678 0.270780 0.028 Uiso 1 1 calc R U . . .
O1F O 0.21746(10) 0.7395(3) 0.34440(6) 0.0145(5) Uani 1 1 d . . . . .
O2F O 0.20218(11) 0.9150(3) 0.38116(6) 0.0165(5) Uani 1 1 d . . . . .
O21F O 0.33076(11) 0.7510(3) 0.30605(6) 0.0164(5) Uani 1 1 d . . . . .
N1G N 0.37284(13) 0.7477(3) 0.17552(7) 0.0124(6) Uani 1 1 d . . . . .
H1G H 0.396238 0.711223 0.159570 0.015 Uiso 1 1 calc R U . . .
C2G C 0.32453(16) 0.6659(4) 0.18845(8) 0.0115(7) Uani 1 1 d . . . . .
C3G C 0.28561(15) 0.7297(4) 0.21423(8) 0.0122(7) Uani 1 1 d . . . . .
C31G C 0.22766(16) 0.6571(4) 0.22903(9) 0.0143(7) Uani 1 1 d . . . . .
C4G C 0.30030(17) 0.8640(4) 0.22547(9) 0.0160(7) Uani 1 1 d . . . . .
H4G H 0.275940 0.903954 0.243046 0.019 Uiso 1 1 calc R U . . .
C5G C 0.35072(17) 0.9428(4) 0.21137(9) 0.0186(8) Uani 1 1 d . . . . .
H5G H 0.359424 1.034146 0.219119 0.022 Uiso 1 1 calc R U . . .
C6G C 0.38701(16) 0.8818(4) 0.18577(9) 0.0138(7) Uani 1 1 d . . . . .
C61G C 0.44090(16) 0.9568(4) 0.16821(9) 0.0185(8) Uani 1 1 d . . . . .
H61G H 0.457239 0.898248 0.149887 0.028 Uiso 1 1 calc R U . . .
H61H H 0.475531 0.977101 0.185418 0.028 Uiso 1 1 calc R U . . .
H61I H 0.424524 1.043185 0.158038 0.028 Uiso 1 1 calc R U . . .
O1G O 0.20962(11) 0.5365(3) 0.21668(6) 0.0166(5) Uani 1 1 d . . . . .
O2G O 0.19790(12) 0.7208(3) 0.25193(7) 0.0245(6) Uani 1 1 d . . . . .
O21G O 0.31972(12) 0.5420(3) 0.17555(6) 0.0179(5) Uani 1 1 d . . . . .
N1H N 0.12929(13) 0.0743(3) 0.19430(7) 0.0163(6) Uani 1 1 d . . . . .
H1H H 0.104188 0.113476 0.209037 0.020 Uiso 1 1 calc R U . . .
C2H C 0.18045(15) 0.1524(4) 0.18292(8) 0.0125(7) Uani 1 1 d . . . . .
C3H C 0.22202(15) 0.0857(4) 0.15894(8) 0.0131(7) Uani 1 1 d . . . . .
C31H C 0.28050(15) 0.1576(4) 0.14538(8) 0.0119(7) Uani 1 1 d . . . . .
C4H C 0.20726(17) -0.0509(4) 0.14852(9) 0.0189(8) Uani 1 1 d . . . . .
H4H H 0.233798 -0.095050 0.132563 0.023 Uiso 1 1 calc R U . . .
C5H C 0.15419(18) -0.1250(4) 0.16099(10) 0.0222(8) Uani 1 1 d . . . . .
H5H H 0.145590 -0.216877 0.153674 0.027 Uiso 1 1 calc R U . . .
C6H C 0.11500(16) -0.0588(4) 0.18434(9) 0.0189(8) Uani 1 1 d . . . . .
C61H C 0.05664(18) -0.1269(5) 0.19960(11) 0.0306(10) Uani 1 1 d . . . . .
H61J H 0.059478 -0.118063 0.224938 0.046 Uiso 1 1 calc R U . . .
H61K H 0.055439 -0.224730 0.193249 0.046 Uiso 1 1 calc R U . . .
H61L H 0.017596 -0.081412 0.190407 0.046 Uiso 1 1 calc R U . . .
O1H O 0.30033(11) 0.2737(3) 0.15930(6) 0.0161(5) Uani 1 1 d . . . . .
O2H O 0.30976(12) 0.1012(3) 0.12090(6) 0.0180(5) Uani 1 1 d . . . . .
O21H O 0.18516(11) 0.2766(3) 0.19526(6) 0.0180(6) Uani 1 1 d . . . . .
O1I O 0.33554(12) 0.5524(4) 0.36711(7) 0.0293(7) Uani 1 1 d . . . . .
H1I H 0.322734 0.497762 0.382090 0.044 Uiso 1 1 calc R U . . .
C2I C 0.40367(17) 0.5316(5) 0.36300(12) 0.0339(11) Uani 1 1 d . . . . .
H2IA H 0.422962 0.490512 0.384210 0.051 Uiso 1 1 calc R U . . .
H2IB H 0.424106 0.620564 0.358692 0.051 Uiso 1 1 calc R U . . .
H2IC H 0.409832 0.469745 0.343344 0.051 Uiso 1 1 calc R U . . .
O1J O 0.91936(14) 0.0509(4) 0.38345(8) 0.0376(8) Uani 1 1 d . . . . .
H1J H 0.931629 0.003305 0.366902 0.056 Uiso 1 1 calc R U . . .
C2J C 0.8511(2) 0.0287(6) 0.38735(14) 0.0448(12) Uani 1 1 d . . . . .
H2JA H 0.845011 -0.033700 0.406905 0.067 Uiso 1 1 calc R U . . .
H2JB H 0.832175 -0.012234 0.366042 0.067 Uiso 1 1 calc R U . . .
H2JC H 0.830326 0.117213 0.391724 0.067 Uiso 1 1 calc R U . . .
O1W O 0.08421(11) 0.6795(3) 0.34633(7) 0.0207(6) Uani 1 1 d . . . . .
H1WA H 0.078000 0.593680 0.351450 0.031 Uiso 1 1 d . U . . .
H1WB H 0.124820 0.697870 0.348120 0.031 Uiso 1 1 d . U . . .
O2W O 0.17568(11) 0.1821(3) 0.40449(6) 0.0187(5) Uani 1 1 d . . . . .
H2WA H 0.181690 0.098550 0.397280 0.028 Uiso 1 1 d . U . . .
H2WB H 0.134600 0.193780 0.402570 0.028 Uiso 1 1 d . U . . .
O3W O 0.56071(13) 0.8335(3) 0.33757(8) 0.0296(7) Uani 1 1 d . . . . .
H3WA H 0.600010 0.805020 0.339800 0.044 Uiso 1 1 d . U . . .
H3WB H 0.556170 0.906710 0.350220 0.044 Uiso 1 1 d . U . . .
O4W O 0.29748(12) 0.3385(3) 0.40972(7) 0.0257(6) Uani 1 1 d . . . . .
H4WA H 0.260200 0.299050 0.409420 0.039 Uiso 1 1 d . U . . .
H4WB H 0.304830 0.362010 0.431250 0.039 Uiso 1 1 d . U . . .
O5W O 0.67649(13) 0.3358(3) 0.41075(8) 0.0326(7) Uani 1 1 d . . . . .
H5WA H 0.636220 0.317220 0.412300 0.049 Uiso 1 1 d . U . . .
H5WB H 0.677250 0.417220 0.401530 0.049 Uiso 1 1 d . U . . .
O6W O 0.75870(13) 0.3547(3) 0.47222(8) 0.0329(7) Uani 1 1 d . . . . .
H6WA H 0.781840 0.283380 0.477790 0.049 Uiso 1 1 d . U . . .
H6WB H 0.732520 0.333880 0.454800 0.049 Uiso 1 1 d . U . . .
O7W O 0.07850(14) 0.6718(5) 0.27435(8) 0.0535(11) Uani 1 1 d . . . . .
H7WA H 0.118460 0.675770 0.268030 0.080 Uiso 1 1 d . U . . .
H7WB H 0.077390 0.658650 0.297180 0.080 Uiso 1 1 d . U . . .
O8W O 0.30071(12) 0.1900(3) 0.49771(7) 0.0251(6) Uani 1 1 d . . . . .
H8WA H 0.266740 0.178650 0.484230 0.038 Uiso 1 1 d . U . . .
H8WB H 0.309040 0.277780 0.496220 0.038 Uiso 1 1 d . U . . .
O9W O 0.03911(13) 0.1609(3) 0.65845(8) 0.0346(7) Uani 1 1 d . . . . .
H9WA H 0.003420 0.205330 0.661800 0.052 Uiso 1 1 d . U . . .
H9WB H 0.050000 0.128240 0.679150 0.052 Uiso 1 1 d . U . . .
O10W O 0.17668(12) 0.1300(4) 0.47602(7) 0.0321(7) Uani 1 1 d . . . . .
H10A H 0.140550 0.159850 0.483880 0.048 Uiso 1 1 d . U . . .
H10B H 0.173880 0.152930 0.454160 0.048 Uiso 1 1 d . U . . .
O11W O 0.31932(12) 0.4683(3) 0.48328(8) 0.0320(7) Uani 1 1 d . . . . .
H11A H 0.305630 0.520810 0.499420 0.048 Uiso 1 1 d . U . . .
H11B H 0.356620 0.500610 0.478950 0.048 Uiso 1 1 d . U . . .
O12W O 0.48612(13) 0.8357(3) 0.27449(7) 0.0310(7) Uani 1 1 d . . . . .
H12A H 0.458150 0.801190 0.259510 0.046 Uiso 1 1 d . U . . .
H12B H 0.486620 0.778550 0.291720 0.046 Uiso 1 1 d . U . . .
O13W O 0.04980(14) 0.1960(4) 0.24292(8) 0.0514(10) Uani 1 1 d . . . . .
H13A H 0.053750 0.281540 0.235580 0.077 Uiso 1 1 d . U . . .
H13B H 0.013970 0.169060 0.231970 0.077 Uiso 1 1 d . U . . .
O14W O 0.43880(14) 0.5626(4) 0.26081(8) 0.0439(9) Uani 1 1 d . . . . .
H14A H 0.431800 0.524960 0.240200 0.066 Uiso 1 1 d . U . . .
H14B H 0.420060 0.504030 0.274250 0.066 Uiso 1 1 d . U . . .
O15W O 0.82142(16) 0.1133(4) 0.48590(11) 0.0649(13) Uani 1 1 d . . . . .
H15A H 0.828016 0.031426 0.494885 0.097 Uiso 1 1 d . U . . .
H15B H 0.853691 0.126833 0.473189 0.097 Uiso 1 1 d . U . . .
O16W O 0.07909(15) 0.4590(5) 0.22600(10) 0.0618(12) Uani 1 1 d . . . . .
H16A H 0.120190 0.455140 0.224060 0.093 Uiso 1 1 d . U . . .
H16B H 0.074070 0.504220 0.245070 0.093 Uiso 1 1 d . 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
Cu1 O21A 1.925(2) . ?
Cu1 O1A 1.928(2) . ?
Cu1 O1B 1.934(2) . ?
Cu1 O21B 1.940(2) . ?
Cu1 O1J 2.406(3) . ?
Cu2 O21D 1.914(2) . ?
Cu2 O1D 1.922(2) . ?
Cu2 O21C 1.923(2) . ?
Cu2 O1C 1.924(2) . ?
Cu3 O21E 1.924(2) . ?
Cu3 O1E 1.925(2) . ?
Cu3 O21F 1.926(2) . ?
Cu3 O1F 1.936(2) . ?
Cu3 O1I 2.380(3) . ?
Cu4 O1H 1.922(2) . ?
Cu4 O21G 1.926(2) . ?
Cu4 O1G 1.926(2) . ?
Cu4 O21H 1.935(2) . ?
Cu4 O2E 2.362(2) . ?
N1A C6A 1.351(4) . ?
N1A C2A 1.374(4) . ?
N1A H1A 0.8600 . ?
C2A O21A 1.270(4) . ?
C2A C3A 1.420(4) . ?
C3A C4A 1.372(5) . ?
C3A C31A 1.497(4) . ?
C31A O2A 1.243(4) . ?
C31A O1A 1.275(4) . ?
C4A C5A 1.401(5) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.364(5) . ?
C5A H5A 0.9300 . ?
C6A C61A 1.497(5) . ?
C61A H61M 0.9600 . ?
C61A H61N 0.9600 . ?
C61A H61O 0.9600 . ?
N1B C6B 1.350(5) . ?
N1B C2B 1.374(4) . ?
N1B H1B 0.8600 . ?
C2B O21B 1.266(4) . ?
C2B C3B 1.423(4) . ?
C3B C4B 1.376(5) . ?
C3B C31B 1.499(4) . ?
C31B O2B 1.254(4) . ?
C31B O1B 1.269(4) . ?
C4B C5B 1.389(5) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.366(5) . ?
C5B H5B 0.9300 . ?
C6B C61B 1.491(5) . ?
C61B H61P 0.9600 . ?
C61B H61Q 0.9600 . ?
C61B H61R 0.9600 . ?
N1C C6C 1.350(4) . ?
N1C C2C 1.369(4) . ?
N1C H1C 0.8600 . ?
C2C O21C 1.280(4) . ?
C2C C3C 1.409(4) . ?
C3C C4C 1.380(5) . ?
C3C C31C 1.491(4) . ?
C31C O2C 1.243(4) . ?
C31C O1C 1.288(4) . ?
C4C C5C 1.396(5) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.380(5) . ?
C5C H5C 0.9300 . ?
C6C C61C 1.493(5) . ?
C61C H61S 0.9600 . ?
C61C H61T 0.9600 . ?
C61C H61U 0.9600 . ?
N1D C6D 1.353(5) . ?
N1D C2D 1.369(4) . ?
N1D H1D 0.8600 . ?
C2D O21D 1.277(4) . ?
C2D C3D 1.417(4) . ?
C3D C4D 1.374(5) . ?
C3D C31D 1.501(4) . ?
C31D O2D 1.247(4) . ?
C31D O1D 1.280(4) . ?
C4D C5D 1.395(5) . ?
C4D H4D 0.9300 . ?
C5D C6D 1.372(5) . ?
C5D H5D 0.9300 . ?
C6D C61D 1.490(5) . ?
C61D H61V 0.9600 . ?
C61D H61W 0.9600 . ?
C61D H61X 0.9600 . ?
N1E C6E 1.357(4) . ?
N1E C2E 1.370(4) . ?
N1E H1E 0.8600 . ?
C2E O21E 1.270(4) . ?
C2E C3E 1.418(4) . ?
C3E C4E 1.386(5) . ?
C3E C31E 1.501(4) . ?
C31E O2E 1.236(4) . ?
C31E O1E 1.290(4) . ?
C4E C5E 1.384(5) . ?
C4E H4E 0.9300 . ?
C5E C6E 1.379(5) . ?
C5E H5E 0.9300 . ?
C6E C61E 1.500(5) . ?
C61E H61A 0.9600 . ?
C61E H61B 0.9600 . ?
C61E H61C 0.9600 . ?
N1F C6F 1.357(4) . ?
N1F C2F 1.372(4) . ?
N1F H1F 0.8600 . ?
C2F O21F 1.263(4) . ?
C2F C3F 1.426(4) . ?
C3F C4F 1.379(5) . ?
C3F C31F 1.493(4) . ?
C31F O2F 1.251(4) . ?
C31F O1F 1.274(4) . ?
C4F C5F 1.396(5) . ?
C4F H4F 0.9300 . ?
C5F C6F 1.367(5) . ?
C5F H5F 0.9300 . ?
C6F C61F 1.489(4) . ?
C61F H61D 0.9600 . ?
C61F H61E 0.9600 . ?
C61F H61F 0.9600 . ?
N1G C6G 1.358(4) . ?
N1G C2G 1.366(4) . ?
N1G H1G 0.8600 . ?
C2G O21G 1.276(4) . ?
C2G C3G 1.422(4) . ?
C3G C4G 1.373(5) . ?
C3G C31G 1.503(5) . ?
C31G O2G 1.239(4) . ?
C31G O1G 1.284(4) . ?
C4G C5G 1.401(5) . ?
C4G H4G 0.9300 . ?
C5G C6G 1.375(5) . ?
C5G H5G 0.9300 . ?
C6G C61G 1.495(5) . ?
C61G H61G 0.9600 . ?
C61G H61H 0.9600 . ?
C61G H61I 0.9600 . ?
N1H C6H 1.347(5) . ?
N1H C2H 1.369(4) . ?
N1H H1H 0.8600 . ?
C2H O21H 1.271(4) . ?
C2H C3H 1.421(5) . ?
C3H C4H 1.385(5) . ?
C3H C31H 1.490(4) . ?
C31H O2H 1.247(4) . ?
C31H O1H 1.279(4) . ?
C4H C5H 1.395(5) . ?
C4H H4H 0.9300 . ?
C5H C6H 1.372(5) . ?
C5H H5H 0.9300 . ?
C6H C61H 1.498(5) . ?
C61H H61J 0.9600 . ?
C61H H61K 0.9600 . ?
C61H H61L 0.9600 . ?
O1I C2I 1.426(4) . ?
O1I H1I 0.8200 . ?
C2I H2IA 0.9600 . ?
C2I H2IB 0.9600 . ?
C2I H2IC 0.9600 . ?
O1J C2J 1.428(5) . ?
O1J H1J 0.8200 . ?
C2J H2JA 0.9600 . ?
C2J H2JB 0.9600 . ?
C2J H2JC 0.9600 . ?
O1W H1WA 0.8488 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8497 . ?
O2W H2WB 0.8490 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8512 . ?
O4W H4WA 0.8504 . ?
O4W H4WB 0.8505 . ?
O5W H5WA 0.8486 . ?
O5W H5WB 0.8481 . ?
O6W H6WA 0.8479 . ?
O6W H6WB 0.8532 . ?
O7W H7WA 0.8643 . ?
O7W H7WB 0.8730 . ?
O8W H8WA 0.8505 . ?
O8W H8WB 0.8529 . ?
O9W H9WA 0.8587 . ?
O9W H9WB 0.8611 . ?
O10W H10A 0.8584 . ?
O10W H10B 0.8536 . ?
O11W H11A 0.8455 . ?
O11W H11B 0.8465 . ?
O12W H12A 0.8526 . ?
O12W H12B 0.8474 . ?
O13W H13A 0.8634 . ?
O13W H13B 0.8647 . ?
O14W H14A 0.8631 . ?
O14W H14B 0.8561 . ?
O15W H15A 0.8563 . ?
O15W H15B 0.8448 . ?
O16W H16A 0.8495 . ?
O16W H16B 0.8491 . ?

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
O21A Cu1 O1A 93.65(10) . . ?
O21A Cu1 O1B 85.25(10) . . ?
O1A Cu1 O1B 172.79(10) . . ?
O21A Cu1 O21B 177.49(11) . . ?
O1A Cu1 O21B 88.40(10) . . ?
O1B Cu1 O21B 92.53(10) . . ?
O21A Cu1 O1J 96.84(11) . . ?
O1A Cu1 O1J 94.59(11) . . ?
O1B Cu1 O1J 92.61(11) . . ?
O21B Cu1 O1J 84.43(11) . . ?
O21D Cu2 O1D 92.35(10) . . ?
O21D Cu2 O21C 170.31(11) . . ?
O1D Cu2 O21C 87.29(10) . . ?
O21D Cu2 O1C 85.72(10) . . ?
O1D Cu2 O1C 172.84(10) . . ?
O21C Cu2 O1C 93.46(10) . . ?
O21E Cu3 O1E 94.07(10) . . ?
O21E Cu3 O21F 176.98(11) . . ?
O1E Cu3 O21F 86.86(10) . . ?
O21E Cu3 O1F 86.02(10) . . ?
O1E Cu3 O1F 172.57(10) . . ?
O21F Cu3 O1F 92.69(10) . . ?
O21E Cu3 O1I 95.90(10) . . ?
O1E Cu3 O1I 96.47(10) . . ?
O21F Cu3 O1I 86.84(10) . . ?
O1F Cu3 O1I 90.90(10) . . ?
O1H Cu4 O21G 86.93(10) . . ?
O1H Cu4 O1G 173.16(10) . . ?
O21G Cu4 O1G 93.16(10) . . ?
O1H Cu4 O21H 92.11(10) . . ?
O21G Cu4 O21H 166.38(11) . . ?
O1G Cu4 O21H 86.20(10) . . ?
O1H Cu4 O2E 95.64(9) . . ?
O21G Cu4 O2E 99.19(10) . . ?
O1G Cu4 O2E 91.10(9) . . ?
O21H Cu4 O2E 94.43(10) . . ?
C6A N1A C2A 124.9(3) . . ?
C6A N1A H1A 117.5 . . ?
C2A N1A H1A 117.5 . . ?
O21A C2A N1A 115.6(3) . . ?
O21A C2A C3A 128.0(3) . . ?
N1A C2A C3A 116.3(3) . . ?
C4A C3A C2A 118.8(3) . . ?
C4A C3A C31A 118.6(3) . . ?
C2A C3A C31A 122.6(3) . . ?
O2A C31A O1A 122.7(3) . . ?
O2A C31A C3A 116.7(3) . . ?
O1A C31A C3A 120.6(3) . . ?
C3A C4A C5A 122.3(3) . . ?
C3A C4A H4A 118.9 . . ?
C5A C4A H4A 118.9 . . ?
C6A C5A C4A 118.4(3) . . ?
C6A C5A H5A 120.8 . . ?
C4A C5A H5A 120.8 . . ?
N1A C6A C5A 119.2(3) . . ?
N1A C6A C61A 117.5(3) . . ?
C5A C6A C61A 123.2(3) . . ?
C6A C61A H61M 109.5 . . ?
C6A C61A H61N 109.5 . . ?
H61M C61A H61N 109.5 . . ?
C6A C61A H61O 109.5 . . ?
H61M C61A H61O 109.5 . . ?
H61N C61A H61O 109.5 . . ?
C31A O1A Cu1 129.3(2) . . ?
C2A O21A Cu1 124.9(2) . . ?
C6B N1B C2B 125.9(3) . . ?
C6B N1B H1B 117.0 . . ?
C2B N1B H1B 117.0 . . ?
O21B C2B N1B 115.8(3) . . ?
O21B C2B C3B 128.1(3) . . ?
N1B C2B C3B 116.0(3) . . ?
C4B C3B C2B 118.0(3) . . ?
C4B C3B C31B 119.4(3) . . ?
C2B C3B C31B 122.6(3) . . ?
O2B C31B O1B 121.6(3) . . ?
O2B C31B C3B 118.8(3) . . ?
O1B C31B C3B 119.6(3) . . ?
C3B C4B C5B 123.0(3) . . ?
C3B C4B H4B 118.5 . . ?
C5B C4B H4B 118.5 . . ?
C6B C5B C4B 118.8(3) . . ?
C6B C5B H5B 120.6 . . ?
C4B C5B H5B 120.6 . . ?
N1B C6B C5B 118.2(3) . . ?
N1B C6B C61B 117.5(3) . . ?
C5B C6B C61B 124.3(3) . . ?
C6B C61B H61P 109.5 . . ?
C6B C61B H61Q 109.5 . . ?
H61P C61B H61Q 109.5 . . ?
C6B C61B H61R 109.5 . . ?
H61P C61B H61R 109.5 . . ?
H61Q C61B H61R 109.5 . . ?
C31B O1B Cu1 130.2(2) . . ?
C2B O21B Cu1 125.0(2) . . ?
C6C N1C C2C 125.8(3) . . ?
C6C N1C H1C 117.1 . . ?
C2C N1C H1C 117.1 . . ?
O21C C2C N1C 115.9(3) . . ?
O21C C2C C3C 127.6(3) . . ?
N1C C2C C3C 116.5(3) . . ?
C4C C3C C2C 118.4(3) . . ?
C4C C3C C31C 117.9(3) . . ?
C2C C3C C31C 123.7(3) . . ?
O2C C31C O1C 121.7(3) . . ?
O2C C31C C3C 119.4(3) . . ?
O1C C31C C3C 118.9(3) . . ?
C3C C4C C5C 123.0(3) . . ?
C3C C4C H4C 118.5 . . ?
C5C C4C H4C 118.5 . . ?
C6C C5C C4C 117.9(3) . . ?
C6C C5C H5C 121.1 . . ?
C4C C5C H5C 121.1 . . ?
N1C C6C C5C 118.5(3) . . ?
N1C C6C C61C 118.2(3) . . ?
C5C C6C C61C 123.3(3) . . ?
C6C C61C H61S 109.5 . . ?
C6C C61C H61T 109.5 . . ?
H61S C61C H61T 109.5 . . ?
C6C C61C H61U 109.5 . . ?
H61S C61C H61U 109.5 . . ?
H61T C61C H61U 109.5 . . ?
C31C O1C Cu2 128.6(2) . . ?
C2C O21C Cu2 124.4(2) . . ?
C6D N1D C2D 125.2(3) . . ?
C6D N1D H1D 117.4 . . ?
C2D N1D H1D 117.4 . . ?
O21D C2D N1D 115.4(3) . . ?
O21D C2D C3D 127.8(3) . . ?
N1D C2D C3D 116.7(3) . . ?
C4D C3D C2D 118.4(3) . . ?
C4D C3D C31D 120.3(3) . . ?
C2D C3D C31D 121.3(3) . . ?
O2D C31D O1D 121.6(3) . . ?
O2D C31D C3D 118.3(3) . . ?
O1D C31D C3D 120.0(3) . . ?
C3D C4D C5D 122.5(3) . . ?
C3D C4D H4D 118.8 . . ?
C5D C4D H4D 118.8 . . ?
C6D C5D C4D 118.7(3) . . ?
C6D C5D H5D 120.7 . . ?
C4D C5D H5D 120.7 . . ?
N1D C6D C5D 118.5(3) . . ?
N1D C6D C61D 117.1(3) . . ?
C5D C6D C61D 124.4(3) . . ?
C6D C61D H61V 109.5 . . ?
C6D C61D H61W 109.5 . . ?
H61V C61D H61W 109.5 . . ?
C6D C61D H61X 109.5 . . ?
H61V C61D H61X 109.5 . . ?
H61W C61D H61X 109.5 . . ?
C31D O1D Cu2 130.7(2) . . ?
C2D O21D Cu2 126.0(2) . . ?
C6E N1E C2E 124.9(3) . . ?
C6E N1E H1E 117.5 . . ?
C2E N1E H1E 117.5 . . ?
O21E C2E N1E 115.6(3) . . ?
O21E C2E C3E 127.7(3) . . ?
N1E C2E C3E 116.7(3) . . ?
C4E C3E C2E 118.3(3) . . ?
C4E C3E C31E 118.1(3) . . ?
C2E C3E C31E 123.6(3) . . ?
O2E C31E O1E 122.4(3) . . ?
O2E C31E C3E 118.8(3) . . ?
O1E C31E C3E 118.9(3) . . ?
C5E C4E C3E 122.9(3) . . ?
C5E C4E H4E 118.5 . . ?
C3E C4E H4E 118.5 . . ?
C6E C5E C4E 118.2(3) . . ?
C6E C5E H5E 120.9 . . ?
C4E C5E H5E 120.9 . . ?
N1E C6E C5E 119.0(3) . . ?
N1E C6E C61E 117.6(3) . . ?
C5E C6E C61E 123.4(3) . . ?
C6E C61E H61A 109.5 . . ?
C6E C61E H61B 109.5 . . ?
H61A C61E H61B 109.5 . . ?
C6E C61E H61C 109.5 . . ?
H61A C61E H61C 109.5 . . ?
H61B C61E H61C 109.5 . . ?
C31E O1E Cu3 129.3(2) . . ?
C31E O2E Cu4 110.2(2) . . ?
C2E O21E Cu3 124.7(2) . . ?
C6F N1F C2F 125.6(3) . . ?
C6F N1F H1F 117.2 . . ?
C2F N1F H1F 117.2 . . ?
O21F C2F N1F 115.4(3) . . ?
O21F C2F C3F 128.3(3) . . ?
N1F C2F C3F 116.3(3) . . ?
C4F C3F C2F 118.3(3) . . ?
C4F C3F C31F 119.4(3) . . ?
C2F C3F C31F 122.3(3) . . ?
O2F C31F O1F 121.3(3) . . ?
O2F C31F C3F 119.1(3) . . ?
O1F C31F C3F 119.6(3) . . ?
C3F C4F C5F 122.5(3) . . ?
C3F C4F H4F 118.8 . . ?
C5F C4F H4F 118.8 . . ?
C6F C5F C4F 119.0(3) . . ?
C6F C5F H5F 120.5 . . ?
C4F C5F H5F 120.5 . . ?
N1F C6F C5F 118.3(3) . . ?
N1F C6F C61F 117.2(3) . . ?
C5F C6F C61F 124.5(3) . . ?
C6F C61F H61D 109.5 . . ?
C6F C61F H61E 109.5 . . ?
H61D C61F H61E 109.5 . . ?
C6F C61F H61F 109.5 . . ?
H61D C61F H61F 109.5 . . ?
H61E C61F H61F 109.5 . . ?
C31F O1F Cu3 129.9(2) . . ?
C2F O21F Cu3 125.2(2) . . ?
C6G N1G C2G 125.4(3) . . ?
C6G N1G H1G 117.3 . . ?
C2G N1G H1G 117.3 . . ?
O21G C2G N1G 115.6(3) . . ?
O21G C2G C3G 128.2(3) . . ?
N1G C2G C3G 116.2(3) . . ?
C4G C3G C2G 119.0(3) . . ?
C4G C3G C31G 118.5(3) . . ?
C2G C3G C31G 122.5(3) . . ?
O2G C31G O1G 123.1(3) . . ?
O2G C31G C3G 117.3(3) . . ?
O1G C31G C3G 119.5(3) . . ?
C3G C4G C5G 122.3(3) . . ?
C3G C4G H4G 118.9 . . ?
C5G C4G H4G 118.9 . . ?
C6G C5G C4G 118.3(3) . . ?
C6G C5G H5G 120.8 . . ?
C4G C5G H5G 120.8 . . ?
N1G C6G C5G 118.7(3) . . ?
N1G C6G C61G 118.2(3) . . ?
C5G C6G C61G 123.1(3) . . ?
C6G C61G H61G 109.5 . . ?
C6G C61G H61H 109.5 . . ?
H61G C61G H61H 109.5 . . ?
C6G C61G H61I 109.5 . . ?
H61G C61G H61I 109.5 . . ?
H61H C61G H61I 109.5 . . ?
C31G O1G Cu4 129.0(2) . . ?
C2G O21G Cu4 124.4(2) . . ?
C6H N1H C2H 125.5(3) . . ?
C6H N1H H1H 117.3 . . ?
C2H N1H H1H 117.3 . . ?
O21H C2H N1H 115.7(3) . . ?
O21H C2H C3H 127.6(3) . . ?
N1H C2H C3H 116.7(3) . . ?
C4H C3H C2H 118.0(3) . . ?
C4H C3H C31H 120.0(3) . . ?
C2H C3H C31H 122.0(3) . . ?
O2H C31H O1H 121.4(3) . . ?
O2H C31H C3H 118.7(3) . . ?
O1H C31H C3H 119.9(3) . . ?
C3H C4H C5H 122.6(3) . . ?
C3H C4H H4H 118.7 . . ?
C5H C4H H4H 118.7 . . ?
C6H C5H C4H 118.3(4) . . ?
C6H C5H H5H 120.8 . . ?
C4H C5H H5H 120.8 . . ?
N1H C6H C5H 118.9(3) . . ?
N1H C6H C61H 117.7(3) . . ?
C5H C6H C61H 123.4(4) . . ?
C6H C61H H61J 109.5 . . ?
C6H C61H H61K 109.5 . . ?
H61J C61H H61K 109.5 . . ?
C6H C61H H61L 109.5 . . ?
H61J C61H H61L 109.5 . . ?
H61K C61H H61L 109.5 . . ?
C31H O1H Cu4 131.0(2) . . ?
C2H O21H Cu4 125.7(2) . . ?
C2I O1I Cu3 119.3(2) . . ?
C2I O1I H1I 109.5 . . ?
Cu3 O1I H1I 120.2 . . ?
O1I C2I H2IA 109.5 . . ?
O1I C2I H2IB 109.5 . . ?
H2IA C2I H2IB 109.5 . . ?
O1I C2I H2IC 109.5 . . ?
H2IA C2I H2IC 109.5 . . ?
H2IB C2I H2IC 109.5 . . ?
C2J O1J Cu1 121.2(3) . . ?
C2J O1J H1J 109.5 . . ?
Cu1 O1J H1J 121.4 . . ?
O1J C2J H2JA 109.5 . . ?
O1J C2J H2JB 109.5 . . ?
H2JA C2J H2JB 109.5 . . ?
O1J C2J H2JC 109.5 . . ?
H2JA C2J H2JC 109.5 . . ?
H2JB C2J H2JC 109.5 . . ?
H1WA O1W H1WB 109.6 . . ?
H2WA O2W H2WB 104.6 . . ?
H3WA O3W H3WB 109.4 . . ?
H4WA O4W H4WB 104.4 . . ?
H5WA O5W H5WB 104.7 . . ?
H6WA O6W H6WB 109.3 . . ?
H7WA O7W H7WB 110.3 . . ?
H8WA O8W H8WB 104.2 . . ?
H9WA O9W H9WB 103.3 . . ?
H10A O10W H10B 103.3 . . ?
H11A O11W H11B 105.0 . . ?
H12A O12W H12B 104.3 . . ?
H13A O13W H13B 102.4 . . ?
H14A O14W H14B 101.8 . . ?
H15A O15W H15B 104.5 . . ?
H16A O16W H16B 104.7 . . ?

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
C6A N1A C2A O21A -178.6(3) . . . . ?
C6A N1A C2A C3A 0.4(5) . . . . ?
O21A C2A C3A C4A 179.4(3) . . . . ?
N1A C2A C3A C4A 0.5(5) . . . . ?
O21A C2A C3A C31A 0.5(5) . . . . ?
N1A C2A C3A C31A -178.4(3) . . . . ?
C4A C3A C31A O2A 5.6(5) . . . . ?
C2A C3A C31A O2A -175.5(3) . . . . ?
C4A C3A C31A O1A -173.6(3) . . . . ?
C2A C3A C31A O1A 5.3(5) . . . . ?
C2A C3A C4A C5A -1.2(5) . . . . ?
C31A C3A C4A C5A 177.7(3) . . . . ?
C3A C4A C5A C6A 1.0(5) . . . . ?
C2A N1A C6A C5A -0.7(5) . . . . ?
C2A N1A C6A C61A 178.5(3) . . . . ?
C4A C5A C6A N1A -0.1(5) . . . . ?
C4A C5A C6A C61A -179.2(3) . . . . ?
O2A C31A O1A Cu1 168.7(3) . . . . ?
C3A C31A O1A Cu1 -12.2(5) . . . . ?
N1A C2A O21A Cu1 179.7(2) . . . . ?
C3A C2A O21A Cu1 0.7(5) . . . . ?
C6B N1B C2B O21B 177.1(3) . . . . ?
C6B N1B C2B C3B -2.5(5) . . . . ?
O21B C2B C3B C4B -179.2(3) . . . . ?
N1B C2B C3B C4B 0.4(4) . . . . ?
O21B C2B C3B C31B -0.1(5) . . . . ?
N1B C2B C3B C31B 179.4(3) . . . . ?
C4B C3B C31B O2B -7.4(5) . . . . ?
C2B C3B C31B O2B 173.6(3) . . . . ?
C4B C3B C31B O1B 170.8(3) . . . . ?
C2B C3B C31B O1B -8.2(5) . . . . ?
C2B C3B C4B C5B 1.2(5) . . . . ?
C31B C3B C4B C5B -177.8(3) . . . . ?
C3B C4B C5B C6B -1.0(6) . . . . ?
C2B N1B C6B C5B 2.8(5) . . . . ?
C2B N1B C6B C61B -177.6(3) . . . . ?
C4B C5B C6B N1B -0.9(5) . . . . ?
C4B C5B C6B C61B 179.5(3) . . . . ?
O2B C31B O1B Cu1 -163.8(2) . . . . ?
C3B C31B O1B Cu1 18.1(5) . . . . ?
N1B C2B O21B Cu1 179.2(2) . . . . ?
C3B C2B O21B Cu1 -1.3(5) . . . . ?
C6C N1C C2C O21C 179.9(3) . . . . ?
C6C N1C C2C C3C -0.2(5) . . . . ?
O21C C2C C3C C4C 180.0(3) . . . . ?
N1C C2C C3C C4C 0.1(4) . . . . ?
O21C C2C C3C C31C 2.0(5) . . . . ?
N1C C2C C3C C31C -177.9(3) . . . . ?
C4C C3C C31C O2C 11.7(4) . . . . ?
C2C C3C C31C O2C -170.4(3) . . . . ?
C4C C3C C31C O1C -168.2(3) . . . . ?
C2C C3C C31C O1C 9.8(5) . . . . ?
C2C C3C C4C C5C -0.8(5) . . . . ?
C31C C3C C4C C5C 177.3(3) . . . . ?
C3C C4C C5C C6C 1.5(5) . . . . ?
C2C N1C C6C C5C 1.0(5) . . . . ?
C2C N1C C6C C61C -177.7(3) . . . . ?
C4C C5C C6C N1C -1.6(5) . . . . ?
C4C C5C C6C C61C 177.0(3) . . . . ?
O2C C31C O1C Cu2 157.3(2) . . . . ?
C3C C31C O1C Cu2 -22.9(4) . . . . ?
N1C C2C O21C Cu2 179.6(2) . . . . ?
C3C C2C O21C Cu2 -0.3(5) . . . . ?
C6D N1D C2D O21D -179.0(3) . . . . ?
C6D N1D C2D C3D 1.4(5) . . . . ?
O21D C2D C3D C4D 178.0(3) . . . . ?
N1D C2D C3D C4D -2.4(4) . . . . ?
O21D C2D C3D C31D -3.3(5) . . . . ?
N1D C2D C3D C31D 176.3(3) . . . . ?
C4D C3D C31D O2D -10.1(5) . . . . ?
C2D C3D C31D O2D 171.2(3) . . . . ?
C4D C3D C31D O1D 169.0(3) . . . . ?
C2D C3D C31D O1D -9.7(5) . . . . ?
C2D C3D C4D C5D 1.7(5) . . . . ?
C31D C3D C4D C5D -177.0(3) . . . . ?
C3D C4D C5D C6D 0.2(5) . . . . ?
C2D N1D C6D C5D 0.6(5) . . . . ?
C2D N1D C6D C61D -178.5(3) . . . . ?
C4D C5D C6D N1D -1.4(5) . . . . ?
C4D C5D C6D C61D 177.6(3) . . . . ?
O2D C31D O1D Cu2 -165.8(2) . . . . ?
C3D C31D O1D Cu2 15.1(4) . . . . ?
N1D C2D O21D Cu2 -169.2(2) . . . . ?
C3D C2D O21D Cu2 10.4(5) . . . . ?
C6E N1E C2E O21E -178.0(3) . . . . ?
C6E N1E C2E C3E 1.9(5) . . . . ?
O21E C2E C3E C4E 178.4(3) . . . . ?
N1E C2E C3E C4E -1.5(4) . . . . ?
O21E C2E C3E C31E 0.1(5) . . . . ?
N1E C2E C3E C31E -179.8(3) . . . . ?
C4E C3E C31E O2E 11.3(5) . . . . ?
C2E C3E C31E O2E -170.4(3) . . . . ?
C4E C3E C31E O1E -168.0(3) . . . . ?
C2E C3E C31E O1E 10.3(5) . . . . ?
C2E C3E C4E C5E -0.5(5) . . . . ?
C31E C3E C4E C5E 177.9(3) . . . . ?
C3E C4E C5E C6E 2.1(5) . . . . ?
C2E N1E C6E C5E -0.3(5) . . . . ?
C2E N1E C6E C61E -179.3(3) . . . . ?
C4E C5E C6E N1E -1.8(5) . . . . ?
C4E C5E C6E C61E 177.2(3) . . . . ?
O2E C31E O1E Cu3 163.6(2) . . . . ?
C3E C31E O1E Cu3 -17.2(4) . . . . ?
O1E C31E O2E Cu4 -93.4(3) . . . . ?
C3E C31E O2E Cu4 87.3(3) . . . . ?
N1E C2E O21E Cu3 176.7(2) . . . . ?
C3E C2E O21E Cu3 -3.2(5) . . . . ?
C6F N1F C2F O21F 178.7(3) . . . . ?
C6F N1F C2F C3F -1.6(5) . . . . ?
O21F C2F C3F C4F 178.8(3) . . . . ?
N1F C2F C3F C4F -0.9(4) . . . . ?
O21F C2F C3F C31F -3.0(5) . . . . ?
N1F C2F C3F C31F 177.3(3) . . . . ?
C4F C3F C31F O2F -8.5(5) . . . . ?
C2F C3F C31F O2F 173.4(3) . . . . ?
C4F C3F C31F O1F 169.9(3) . . . . ?
C2F C3F C31F O1F -8.3(5) . . . . ?
C2F C3F C4F C5F 2.5(5) . . . . ?
C31F C3F C4F C5F -175.7(3) . . . . ?
C3F C4F C5F C6F -1.8(5) . . . . ?
C2F N1F C6F C5F 2.4(5) . . . . ?
C2F N1F C6F C61F -176.2(3) . . . . ?
C4F C5F C6F N1F -0.7(5) . . . . ?
C4F C5F C6F C61F 177.8(3) . . . . ?
O2F C31F O1F Cu3 -163.1(2) . . . . ?
C3F C31F O1F Cu3 18.6(4) . . . . ?
N1F C2F O21F Cu3 -176.8(2) . . . . ?
C3F C2F O21F Cu3 3.5(5) . . . . ?
C6G N1G C2G O21G -179.3(3) . . . . ?
C6G N1G C2G C3G 1.3(5) . . . . ?
O21G C2G C3G C4G 177.9(3) . . . . ?
N1G C2G C3G C4G -2.8(5) . . . . ?
O21G C2G C3G C31G -3.8(5) . . . . ?
N1G C2G C3G C31G 175.6(3) . . . . ?
C4G C3G C31G O2G -3.2(5) . . . . ?
C2G C3G C31G O2G 178.5(3) . . . . ?
C4G C3G C31G O1G 174.0(3) . . . . ?
C2G C3G C31G O1G -4.3(5) . . . . ?
C2G C3G C4G C5G 2.7(5) . . . . ?
C31G C3G C4G C5G -175.7(3) . . . . ?
C3G C4G C5G C6G -1.0(5) . . . . ?
C2G N1G C6G C5G 0.3(5) . . . . ?
C2G N1G C6G C61G -178.8(3) . . . . ?
C4G C5G C6G N1G -0.6(5) . . . . ?
C4G C5G C6G C61G 178.5(3) . . . . ?
O2G C31G O1G Cu4 -163.7(3) . . . . ?
C3G C31G O1G Cu4 19.4(5) . . . . ?
N1G C2G O21G Cu4 177.3(2) . . . . ?
C3G C2G O21G Cu4 -3.3(5) . . . . ?
C6H N1H C2H O21H 179.4(3) . . . . ?
C6H N1H C2H C3H -0.8(5) . . . . ?
O21H C2H C3H C4H -179.2(3) . . . . ?
N1H C2H C3H C4H 1.0(5) . . . . ?
O21H C2H C3H C31H 1.6(5) . . . . ?
N1H C2H C3H C31H -178.2(3) . . . . ?
C4H C3H C31H O2H 10.3(5) . . . . ?
C2H C3H C31H O2H -170.4(3) . . . . ?
C4H C3H C31H O1H -168.4(3) . . . . ?
C2H C3H C31H O1H 10.8(5) . . . . ?
C2H C3H C4H C5H -0.9(5) . . . . ?
C31H C3H C4H C5H 178.3(3) . . . . ?
C3H C4H C5H C6H 0.4(6) . . . . ?
C2H N1H C6H C5H 0.3(5) . . . . ?
C2H N1H C6H C61H -179.8(3) . . . . ?
C4H C5H C6H N1H -0.1(5) . . . . ?
C4H C5H C6H C61H 180.0(3) . . . . ?
O2H C31H O1H Cu4 166.9(2) . . . . ?
C3H C31H O1H Cu4 -14.3(5) . . . . ?
N1H C2H O21H Cu4 169.9(2) . . . . ?
C3H C2H O21H Cu4 -9.9(5) . . . . ?

_refine_diff_density_max         2.900
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.133



# start Validation Reply Form
_vrf_PLAT417_Compound5           
;
PROBLEM: Short Inter D-H..H-D       H1B      ..H6WA     .       2.07 Ang.  
RESPONSE: The crystal structure contains a very high amount of lattice water 
molecules. Hydrogen atoms belonging to all water molecules have been refined 
according to a quite clear hydrogen bonding scheme, although those hydrogen atoms 
belonging to coordinated molecules have been refined according to ideal riding 
models. Therefore, some hydrogen atoms are forced to place close to each other. 
;
# end Validation Reply Form

_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound5Cu
_database_code_depnum_ccdc_archive 'CCDC 2159797'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2022-05-02 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;

_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/1

_chemical_name_systematic        
"catena[bis(mu-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O':kO'')copper(II)] hexahydrate}"
_chemical_name_common            ?
_chemical_formula_moiety         'C14 H12 Cu N2 O6, 6(H2 O)'
_chemical_formula_sum            'C14 H24 Cu N2 O12'
_chemical_formula_weight         475.89
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P2(1)/c
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.1194(4)
_cell_length_b                   21.9576(16)
_cell_length_c                   8.6216(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.595(3)
_cell_angle_gamma                90
_cell_volume                     958.27(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.472
_cell_measurement_theta_min      2.561
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.0982
_exptl_absorpt_correction_T_min  0.0617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1285 before and 0.0789 after correction.
The Ratio of minimum to maximum transmission is 0.6283.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15093
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.563
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1389
_reflns_number_total             1683
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker Apex3, 2019'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+2.5559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1085
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
2.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C5A(H5A), N1A(H1A)
2.c Idealised Me refined as rotating group:
 C61A(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C2A C 0.7071(7) 0.43301(17) 0.7484(4) 0.0137(8) Uani 1 1 d . . . . .
C3A C 0.4950(7) 0.47522(17) 0.7262(4) 0.0134(8) Uani 1 1 d . . . . .
C4A C 0.2885(8) 0.46442(18) 0.6076(4) 0.0161(8) Uani 1 1 d . . . . .
H4A H 0.142799 0.491703 0.595021 0.019 Uiso 1 1 calc R U . . .
C5A C 0.2842(8) 0.41516(17) 0.5054(4) 0.0162(8) Uani 1 1 d . . . . .
H5A H 0.141513 0.409617 0.422557 0.019 Uiso 1 1 calc R U . . .
C6A C 0.4905(8) 0.37501(17) 0.5274(4) 0.0149(8) Uani 1 1 d . . . . .
C31A C 0.4818(7) 0.53046(17) 0.8252(4) 0.0118(8) Uani 1 1 d . . . . .
C61A C 0.5093(8) 0.31895(18) 0.4301(5) 0.0208(9) Uani 1 1 d . . . . .
H61A H 0.692556 0.313186 0.412854 0.031 Uiso 1 1 calc R U . . .
H61B H 0.395477 0.323616 0.328816 0.031 Uiso 1 1 calc R U . . .
H61C H 0.451963 0.283439 0.485104 0.031 Uiso 1 1 calc R U . . .
Cu1 Cu 1.000000 0.500000 1.000000 0.0127(2) Uani 1 2 d S . P . .
N1A N 0.6896(6) 0.38484(14) 0.6465(4) 0.0141(7) Uani 1 1 d . . . . .
H1A H 0.818901 0.358047 0.659575 0.017 Uiso 1 1 calc R U . . .
O21A O 0.9120(5) 0.43472(12) 0.8526(3) 0.0149(6) Uani 1 1 d . . . . .
O31A O 0.6839(5) 0.54567(11) 0.9253(3) 0.0140(6) Uani 1 1 d . . . . .
O32A O 0.2746(5) 0.56048(12) 0.8078(3) 0.0176(6) Uani 1 1 d . . . . .
O1W O 0.0623(6) 0.29466(13) 0.6905(3) 0.0224(7) Uani 1 1 d . . . . .
H1WA H 0.018044 0.256481 0.693786 0.034 Uiso 1 1 d R U . . .
H1WB H 0.207034 0.300971 0.755406 0.034 Uiso 1 1 d R U . . .
O2W O 0.3606(6) 0.33689(12) 0.9582(3) 0.0226(7) Uani 1 1 d . . . . .
H2WA H 0.347274 0.374943 0.983699 0.034 Uiso 1 1 d R U . . .
H2WB H 0.525754 0.327903 0.989089 0.034 Uiso 1 1 d R U . . .
O3W O 0.8938(6) 0.32483(12) 1.1128(3) 0.0221(7) Uani 1 1 d . . . . .
H3WA H 0.865192 0.362795 1.133675 0.033 Uiso 1 1 d R U . . .
H3WB H 1.035572 0.325565 1.068385 0.033 Uiso 1 1 d 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
C2A C3A 1.419(5) . ?
C2A N1A 1.370(5) . ?
C2A O21A 1.276(4) . ?
C3A C4A 1.377(5) . ?
C3A C31A 1.491(5) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.393(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.367(5) . ?
C6A C61A 1.501(5) . ?
C6A N1A 1.351(5) . ?
C31A O31A 1.288(4) . ?
C31A O32A 1.239(4) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
Cu1 O21A 1.924(3) . ?
Cu1 O21A 1.924(3) 3_767 ?
Cu1 O31A 1.931(2) 3_767 ?
Cu1 O31A 1.931(2) . ?
Cu1 O32A 2.680(3) 3_667 ?
Cu1 O32A 2.680(3) 1_655 ?
N1A H1A 0.8800 . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8701 . ?
O2W H2WA 0.8691 . ?
O2W H2WB 0.8700 . ?
O3W H3WA 0.8697 . ?
O3W H3WB 0.8701 . ?

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
N1A C2A C3A 116.3(3) . . ?
O21A C2A C3A 127.5(3) . . ?
O21A C2A N1A 116.3(3) . . ?
C2A C3A C31A 123.6(3) . . ?
C4A C3A C2A 118.4(4) . . ?
C4A C3A C31A 118.0(3) . . ?
C3A C4A H4A 118.6 . . ?
C3A C4A C5A 122.8(4) . . ?
C5A C4A H4A 118.6 . . ?
C4A C5A H5A 120.9 . . ?
C6A C5A C4A 118.3(3) . . ?
C6A C5A H5A 120.9 . . ?
C5A C6A C61A 124.3(3) . . ?
N1A C6A C5A 118.8(3) . . ?
N1A C6A C61A 116.8(3) . . ?
O31A C31A C3A 119.6(3) . . ?
O32A C31A C3A 118.3(3) . . ?
O32A C31A O31A 122.0(3) . . ?
C6A C61A H61A 109.5 . . ?
C6A C61A H61B 109.5 . . ?
C6A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
O21A Cu1 O21A 180.0 3_767 . ?
O21A Cu1 O31A 86.29(10) . 3_767 ?
O21A Cu1 O31A 86.29(10) 3_767 . ?
O21A Cu1 O31A 93.71(10) 3_767 3_767 ?
O21A Cu1 O31A 93.72(10) . . ?
O31A Cu1 O31A 180.0 3_767 . ?
C2A N1A H1A 117.3 . . ?
C6A N1A C2A 125.5(3) . . ?
C6A N1A H1A 117.3 . . ?
C2A O21A Cu1 125.0(2) . . ?
C31A O31A Cu1 129.6(2) . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?

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
_geom_hbond_publ_flag
N1A H1A O1W 0.88 1.86 2.736(4) 173.3 1_655 yes
O1W H1WA O3W 0.87 1.99 2.812(4) 157.8 4_465 yes
O1W H1WB O2W 0.87 1.97 2.732(4) 145.3 . yes
O2W H2WA O31A 0.87 1.93 2.789(4) 170.5 3_667 yes
O2W H2WB O3W 0.87 2.02 2.865(4) 162.7 . yes
O3W H3WA O32A 0.87 1.93 2.780(4) 166.6 3_667 yes
O3W H3WB O2W 0.87 2.05 2.917(4) 173.9 1_655 yes

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
C2A C3A C4A C5A -2.5(6) . . . . ?
C2A C3A C31A O31A 8.4(5) . . . . ?
C2A C3A C31A O32A -171.8(4) . . . . ?
C3A C2A N1A C6A 0.7(5) . . . . ?
C3A C2A O21A Cu1 -5.0(5) . . . . ?
C3A C4A C5A C6A 2.1(6) . . . . ?
C3A C31A O31A Cu1 -12.3(5) . . . . ?
C4A C3A C31A O31A -172.2(3) . . . . ?
C4A C3A C31A O32A 7.6(5) . . . . ?
C4A C5A C6A C61A 178.0(4) . . . . ?
C4A C5A C6A N1A -0.2(5) . . . . ?
C5A C6A N1A C2A -1.1(6) . . . . ?
C31A C3A C4A C5A 178.1(3) . . . . ?
C61A C6A N1A C2A -179.6(3) . . . . ?
N1A C2A C3A C4A 1.1(5) . . . . ?
N1A C2A C3A C31A -179.6(3) . . . . ?
N1A C2A O21A Cu1 175.1(2) . . . . ?
O21A C2A C3A C4A -178.8(4) . . . . ?
O21A C2A C3A C31A 0.6(6) . . . . ?
O21A C2A N1A C6A -179.4(3) . . . . ?
O32A C31A O31A Cu1 167.8(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2Co
_database_code_depnum_ccdc_archive 'CCDC 2159795'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country (UPV EHU)
Spain
;
_audit_update_record             
;
2022-05-02 deposited with the CCDC.	2022-05-17 downloaded from the CCDC.
;

_audit_creation_date             2022-04-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/1

_chemical_name_systematic        
"Poly{[hexaaqua(mu-aqua)bis(mu3-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-kO:k2O,O':kO')bis(mu-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O':k2O',O'')dicobalt(II)dipotassium] nitrate}"
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H38 Co2 N4 Na2 O19, 2(N O3)'
_chemical_formula_sum            'C28 H38 Co2 N6 Na2 O25'
_chemical_formula_weight         1022.48
_chemical_melting_point          ?
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'
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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        I2/a
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.5130(7)
_cell_length_b                   18.4330(7)
_cell_length_c                   15.8418(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.342(4)
_cell_angle_gamma                90
_cell_volume                     3944.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    42213
_cell_measurement_theta_min      2.210
_cell_measurement_theta_max      28.748
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.966

_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_description       cubic
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41953
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.579
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4551
_reflns_number_total             5039
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.551
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+22.8782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1288
_refine_special_details          Disorder
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N2-O3 = N2-O5
 1.25 with sigma of 0.02
 N2-O4
 1.24 with sigma of 0.02
 N1-O1 = N1-O6
 1.25 with sigma of 0.02
 N1-O2
 1.24 with sigma of 0.02
 Na3A-H4WA \\sim Na3A-H4WB
 with sigma of 0.02
 Na3A-H4WC \\sim Na3A-H4WD
 with sigma of 0.02
 N2-O3 \\sim N2-O4 \\sim N2-O5
 with sigma of 0.02
 O3-O4 \\sim O4-O5 \\sim O5-O3
 with sigma of 0.04
 O1-O2 \\sim O2-O6 \\sim O6-O1
 with sigma of 0.04
 N1-O1 \\sim N1-O2 \\sim N1-O6
 with sigma of 0.001
 N2-O5 \\sim N2A-O5A
 with sigma of 0.02
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 O3-O5 \\sim O3A-O5A
 with sigma of 0.04
 N2-O4 \\sim N2A-O4A
 with sigma of 0.02
 O4-O5 \\sim O4A-O5A
 with sigma of 0.04
 N2-O3 \\sim N2A-O3A
 with sigma of 0.02
 H2WA-H2WB \\sim H2WC-H2WD
 with sigma of 0.04
 Co2-H2WB \\sim Co2-H2WD
 with sigma of 0.04
 Co2-H2WA \\sim Co2-H2WC
 with sigma of 0.04
 Co2-O2WA \\sim Co2-O2WB
 with sigma of 0.02
 O2WA-H2WA \\sim O2WB-H2WC
 with sigma of 0.02
 O2WA-H2WB \\sim O2WB-H2WD
 with sigma of 0.02
3. Restrained planarity
 N2, O3, O4, O5
 with sigma of 0.1
 N1, O1, O2, O6
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N2 \\sim O3 \\sim O4 \\sim O5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
N1 \\sim O1 \\sim O2 \\sim O6: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(O5A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O3A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na3B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 N1, O1, O2, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, N2, O3, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2A, O4A, O5A, O3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, O3, O4, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O2WB)=Sof(H2WC)=Sof(H2WD)=1-FVAR(1)
 Sof(O2WA)=Sof(H2WA)=Sof(H2WB)=FVAR(1)
 Sof(Na3B)=1-FVAR(2)
 Sof(Na3A)=FVAR(2)
 Fixed Sof: H3WA(0.5) H3WB(0.5) O4WA(0.5) H4WA(0.5) H4WB(0.5) O4WB(0.5)
 H4WC(0.5) H4WD(0.5) N2(0.1) O3(0.1) O4(0.1) O5(0.1) N1(0.5) O1(0.5) O2(0.5)
 O6(0.5) N2A(0.4) O4A(0.4) O5A(0.4) O3A(0.4)
7.a Riding coordinates:
 O4WA(H4WA,H4WB), O4WB(H4WC,H4WD)
7.b Rotating group:
 O1W(H1WA,H1WB), O2WA(H2WA,H2WB), O3W(H3WA,H3WB), O2WB(H2WC,H2WD)
7.c Aromatic/amide H refined with riding coordinates:
 N1A(H1A), C4A(H4A), C5A(H5A), N1B(H1B), C4B(H4B), C5B(H5B)
7.d Idealised Me refined as rotating group:
 C61A(H61A,H61B,H61C), C61B(H61D,H61E,H61F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Co1 Co -0.250000 0.250000 0.250000 0.01593(13) Uani 1 2 d S . P A .
Co2 Co -0.500000 0.500000 0.500000 0.01895(13) Uani 1 2 d DS . P A .
Na3B Na -0.4038(6) 0.2828(4) 0.4367(5) 0.021(2) Uani 0.130(4) 1 d . U P . .
Na3A Na -0.33775(11) 0.39417(9) 0.39383(9) 0.0316(4) Uani 0.870(4) 1 d . . P A
3
N1A N -0.03582(16) 0.32689(12) 0.08359(13) 0.0164(4) Uani 1 1 d . . . . .
H1A H -0.031022 0.287521 0.054833 0.020 Uiso 1 1 calc R U . . .
C2A C -0.09648(17) 0.32555(13) 0.15193(15) 0.0146(4) Uani 1 1 d . . . . .
O21A O -0.13542(15) 0.26498(10) 0.16898(12) 0.0213(4) Uani 1 1 d . . . . .
C3A C -0.10801(18) 0.39311(13) 0.19526(15) 0.0147(4) Uani 1 1 d . . . . .
C31A C -0.17714(17) 0.40289(13) 0.26668(15) 0.0143(4) Uani 1 1 d . . . . .
O31A O -0.21741(15) 0.34847(10) 0.30000(12) 0.0214(4) Uani 1 1 d . . . . .
O32A O -0.19262(15) 0.46638(10) 0.29237(12) 0.0215(4) Uani 1 1 d . . . . .
C4A C -0.05265(19) 0.45217(14) 0.16953(17) 0.0193(5) Uani 1 1 d . . . . .
H4A H -0.058790 0.495912 0.198195 0.023 Uiso 1 1 calc R U . . .
C5A C 0.0119(2) 0.44833(14) 0.10224(17) 0.0213(5) Uani 1 1 d . . . . .
H5A H 0.050547 0.488027 0.087991 0.026 Uiso 1 1 calc R U . . .
C6A C 0.01714(19) 0.38477(14) 0.05749(16) 0.0183(5) Uani 1 1 d . . . . .
C61A C 0.0780(2) 0.37519(15) -0.01931(18) 0.0261(6) Uani 1 1 d . . . . .
H61A H 0.116245 0.331446 -0.014015 0.039 Uiso 1 1 calc R U . . .
H61B H 0.121758 0.415877 -0.024823 0.039 Uiso 1 1 calc R U . . .
H61C H 0.035223 0.372082 -0.068390 0.039 Uiso 1 1 calc R U . . .
N1B N -0.66340(16) 0.42410(12) 0.70566(14) 0.0184(4) Uani 1 1 d . . . . .
H1B H -0.694329 0.464066 0.714454 0.022 Uiso 1 1 calc R U . . .
C2B C -0.59918(18) 0.42306(14) 0.63984(16) 0.0171(5) Uani 1 1 d . . . . .
O21B O -0.59187(16) 0.48146(10) 0.59848(13) 0.0258(4) Uani 1 1 d . . . . .
C3B C -0.54982(17) 0.35563(13) 0.62562(15) 0.0148(4) Uani 1 1 d . . . . .
C31B C -0.47761(18) 0.34397(14) 0.55611(15) 0.0166(5) Uani 1 1 d . . . . .
O31B O -0.45081(16) 0.39665(12) 0.51115(14) 0.0294(5) Uani 1 1 d . . . . .
O32B O -0.44440(14) 0.28088(10) 0.54597(12) 0.0203(4) Uani 1 1 d . . . . .
C4B C -0.57030(19) 0.29806(14) 0.67842(17) 0.0190(5) Uani 1 1 d . . . . .
H4B H -0.539721 0.253749 0.668626 0.023 Uiso 1 1 calc R U . . .
C5B C -0.6348(2) 0.30341(15) 0.74573(17) 0.0217(5) Uani 1 1 d . . . . .
H5B H -0.645013 0.264134 0.781319 0.026 Uiso 1 1 calc R U . . .
C6B C -0.68262(19) 0.36805(15) 0.75807(16) 0.0190(5) Uani 1 1 d . . . . .
C61B C -0.7563(2) 0.38103(17) 0.82536(19) 0.0286(6) Uani 1 1 d . . . . .
H61D H -0.740559 0.425495 0.854248 0.043 Uiso 1 1 calc R U . . .
H61E H -0.754118 0.341552 0.864883 0.043 Uiso 1 1 calc R U . . .
H61F H -0.821410 0.384393 0.800175 0.043 Uiso 1 1 calc R U . . .
O1W O -0.34847(16) 0.30462(11) 0.16107(13) 0.0259(4) Uani 1 1 d . . . . .
H1WA H -0.375884 0.273468 0.128478 0.039 Uiso 1 1 d R U . A .
H1WB H -0.314744 0.331050 0.128399 0.039 Uiso 1 1 d R U . . .
O2WA O -0.3941(3) 0.5469(2) 0.5867(3) 0.0337(14) Uani 0.814(16) 1 d D . P A 1
H2WA H -0.345280 0.562544 0.558862 0.051 Uiso 0.814(16) 1 d DR U P A 1
H2WB H -0.369570 0.513517 0.617818 0.051 Uiso 0.814(16) 1 d DR U P A 1
O3W O -0.250000 0.32898(18) 0.500000 0.0307(7) Uani 1 2 d S T P . .
H3WA H -0.194904 0.316179 0.478457 0.046 Uiso 0.5 1 d R U P A .
H3WB H -0.267866 0.283607 0.507785 0.046 Uiso 0.5 1 d R U P . .
O4WA O -0.4569(11) 0.3932(7) 0.2779(8) 0.059(3) Uani 0.5 1 d . . P B -2
H4WA H -0.433826 0.386556 0.229042 0.089 Uiso 0.5 1 d R U P B -2
H4WB H -0.452486 0.351926 0.301602 0.089 Uiso 0.5 1 d R U P B -2
O4WB O -0.4802(13) 0.3752(8) 0.3020(8) 0.071(4) Uani 0.5 1 d . . P C -1
H4WC H -0.536246 0.372986 0.325048 0.106 Uiso 0.5 1 d R U P C -1
H4WD H -0.453996 0.334046 0.311748 0.106 Uiso 0.5 1 d R U P C -1
N2 N -0.7063(17) 0.3105(10) 0.4646(15) 0.025(4) Uani 0.1 1 d D U P D -1
O3 O -0.741(3) 0.3733(12) 0.473(2) 0.020(6) Uani 0.1 1 d D U P D -1
O4 O -0.739(3) 0.2598(9) 0.508(2) 0.026(7) Uani 0.1 1 d D U P D -1
O5 O -0.637(2) 0.3012(16) 0.4142(19) 0.045(6) Uani 0.1 1 d D U P D -1
N1 N -0.2404(8) 0.08085(19) 0.4898(5) 0.0253(12) Uani 0.5 1 d D U P E -1
O1 O -0.2548(14) 0.1447(2) 0.5124(7) 0.040(2) Uani 0.5 1 d D U P E -1
O2 O -0.2708(5) 0.0283(3) 0.5315(4) 0.0574(16) Uani 0.5 1 d D U P E -1
O6 O -0.1961(3) 0.0697(2) 0.4228(3) 0.0328(9) Uani 0.5 1 d D U P E -1
N2A N -0.7360(5) 0.3108(3) 0.4895(5) 0.0217(15) Uani 0.4 1 d D U P F -2
O4A O -0.6772(8) 0.2851(5) 0.4374(6) 0.045(2) Uani 0.4 1 d D U P F -2
O5A O -0.7856(7) 0.2730(5) 0.5391(6) 0.048(2) Uani 0.4 1 d D U P F -2
O3A O -0.743(3) 0.3792(3) 0.494(3) 0.020(3) Uani 0.4 1 d D U P F -2
O2WB O -0.3635(11) 0.5169(13) 0.5585(10) 0.031(5) Uani 0.186(16) 1 d D . P A 2
H2WC H -0.315194 0.490235 0.543625 0.046 Uiso 0.186(16) 1 d DR U P A 2
H2WD H -0.359599 0.517095 0.612454 0.046 Uiso 0.186(16) 1 d DR U P A 2


_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
Co1 O21A 2.0527(18) 7_455 ?
Co1 O21A 2.0527(18) . ?
Co1 O31A 2.0248(18) 7_455 ?
Co1 O31A 2.0248(18) . ?
Co1 O1W 2.164(2) . ?
Co1 O1W 2.164(2) 7_455 ?
Co2 O21B 2.0452(19) 5_466 ?
Co2 O21B 2.0451(19) . ?
Co2 O31B 2.024(2) . ?
Co2 O31B 2.024(2) 5_466 ?
Co2 O2WA 2.142(3) 5_466 ?
Co2 O2WA 2.142(3) . ?
Co2 O2WB 2.068(10) 5_466 ?
Co2 O2WB 2.068(10) . ?
Na3B H3WA 1.970(12) 2_456 ?
Na3B H3WB 2.1316 . ?
Na3B H3WB 2.46(4) 2_456 ?
Na3B H4WB 2.5636 . ?
Na3B H4WD 2.2823 . ?
Na3A Na3A 4.070(3) 2_456 ?
Na3A C31A 3.000(3) . ?
Na3A O31A 2.383(2) . ?
Na3A O32A 2.889(2) . ?
Na3A O21B 2.486(2) 5_466 ?
Na3A O31B 2.434(2) . ?
Na3A O3W 2.363(2) . ?
Na3A H3WA 2.51(5) 2_456 ?
Na3A O4WA 2.414(14) . ?
Na3A O4WB 2.411(18) . ?
N1A H1A 0.8600 . ?
N1A C2A 1.373(3) . ?
N1A C6A 1.355(3) . ?
C2A O21A 1.266(3) . ?
C2A C3A 1.432(3) . ?
C3A C31A 1.495(3) . ?
C3A C4A 1.388(3) . ?
C31A O31A 1.263(3) . ?
C31A O32A 1.258(3) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.395(4) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.372(4) . ?
C6A C61A 1.495(3) . ?
C61A H61A 0.9600 . ?
C61A H61B 0.9600 . ?
C61A H61C 0.9600 . ?
N1B H1B 0.8600 . ?
N1B C2B 1.372(3) . ?
N1B C6B 1.354(3) . ?
C2B O21B 1.265(3) . ?
C2B C3B 1.431(3) . ?
C3B C31B 1.504(3) . ?
C3B C4B 1.383(3) . ?
C31B O31B 1.262(3) . ?
C31B O32B 1.258(3) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.396(4) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.372(4) . ?
C6B C61B 1.494(4) . ?
C61B H61D 0.9600 . ?
C61B H61E 0.9600 . ?
C61B H61F 0.9600 . ?
O1W H1WA 0.8512 . ?
O1W H1WB 0.8508 . ?
O2WA H2WA 0.8518 . ?
O2WA H2WB 0.8509 . ?
O3W H3WA 0.86(3) 2_456 ?
O3W H3WA 0.8593 . ?
O3W H3WB 0.8801 . ?
O3W H3WB 0.88(3) 2_456 ?
O4WA H4WA 0.8506 . ?
O4WA H4WB 0.8497 . ?
O4WB H4WC 0.8496 . ?
O4WB H4WD 0.8491 . ?
N2 O3 1.259(12) . ?
N2 O4 1.250(12) . ?
N2 O5 1.259(12) . ?
N1 O1 1.247(3) . ?
N1 O2 1.247(3) . ?
N1 O6 1.247(3) . ?
N2A O4A 1.252(8) . ?
N2A O5A 1.256(8) . ?
N2A O3A 1.267(7) . ?
O2WB H2WC 0.8545 . ?
O2WB H2WD 0.8548 . ?

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
O21A Co1 O21A 180.0 . 7_455 ?
O21A Co1 O1W 89.52(8) 7_455 7_455 ?
O21A Co1 O1W 89.52(8) . . ?
O21A Co1 O1W 90.48(8) . 7_455 ?
O21A Co1 O1W 90.48(8) 7_455 . ?
O31A Co1 O21A 87.92(7) 7_455 7_455 ?
O31A Co1 O21A 92.08(7) . 7_455 ?
O31A Co1 O21A 92.08(7) 7_455 . ?
O31A Co1 O21A 87.92(7) . . ?
O31A Co1 O31A 180.0 . 7_455 ?
O31A Co1 O1W 87.85(8) 7_455 7_455 ?
O31A Co1 O1W 92.15(8) . 7_455 ?
O31A Co1 O1W 87.85(8) . . ?
O31A Co1 O1W 92.15(8) 7_455 . ?
O1W Co1 O1W 180.0 7_455 . ?
O21B Co2 O21B 180.0 . 5_466 ?
O21B Co2 O2WA 89.25(16) . . ?
O21B Co2 O2WA 90.75(16) 5_466 . ?
O21B Co2 O2WA 89.25(16) 5_466 5_466 ?
O21B Co2 O2WA 90.75(16) . 5_466 ?
O21B Co2 O2WB 76.5(5) . 5_466 ?
O21B Co2 O2WB 76.5(5) 5_466 . ?
O21B Co2 O2WB 103.5(5) 5_466 5_466 ?
O21B Co2 O2WB 103.5(5) . . ?
O31B Co2 O21B 91.14(8) . 5_466 ?
O31B Co2 O21B 88.86(8) 5_466 5_466 ?
O31B Co2 O21B 91.14(8) 5_466 . ?
O31B Co2 O21B 88.86(8) . . ?
O31B Co2 O31B 180.0 5_466 . ?
O31B Co2 O2WA 96.35(15) . . ?
O31B Co2 O2WA 96.36(15) 5_466 5_466 ?
O31B Co2 O2WA 83.64(15) 5_466 . ?
O31B Co2 O2WA 83.65(15) . 5_466 ?
O31B Co2 O2WB 79.3(7) 5_466 5_466 ?
O31B Co2 O2WB 79.3(7) . . ?
O31B Co2 O2WB 100.7(7) . 5_466 ?
O31B Co2 O2WB 100.7(7) 5_466 . ?
O2WA Co2 O2WA 180.0 . 5_466 ?
O2WB Co2 O2WB 180.0 . 5_466 ?
H3WA Na3B H3WB 30.3 2_456 2_456 ?
H3WB Na3B H3WA 22.5 . 2_456 ?
H3WB Na3B H3WB 10.9 . 2_456 ?
H3WB Na3B H4WB 129.7 . . ?
H3WB Na3B H4WD 133.7 . . ?
H4WD Na3B H3WA 130.2 . 2_456 ?
H4WD Na3B H3WB 124.5 . 2_456 ?
C31A Na3A Na3A 97.95(7) . 2_456 ?
C31A Na3A H3WA 117.08(7) . 2_456 ?
O31A Na3A Na3A 97.04(7) . 2_456 ?
O31A Na3A C31A 23.78(6) . . ?
O31A Na3A O32A 48.22(6) . . ?
O31A Na3A O21B 128.61(9) . 5_466 ?
O31A Na3A O31B 158.89(10) . . ?
O31A Na3A H3WA 100.98(17) . 2_456 ?
O32A Na3A Na3A 94.01(6) . 2_456 ?
O32A Na3A C31A 24.58(6) . . ?
O32A Na3A H3WA 127.1(2) . 2_456 ?
O21B Na3A Na3A 100.12(6) 5_466 2_456 ?
O21B Na3A C31A 105.49(8) 5_466 . ?
O21B Na3A O32A 82.41(7) 5_466 . ?
O21B Na3A H3WA 123.3(3) 5_466 2_456 ?
O31B Na3A Na3A 74.51(7) . 2_456 ?
O31B Na3A C31A 171.40(10) . . ?
O31B Na3A O32A 149.60(9) . . ?
O31B Na3A O21B 72.39(7) . 5_466 ?
O31B Na3A H3WA 59.83(10) . 2_456 ?
O3W Na3A Na3A 30.56(8) . 2_456 ?
O3W Na3A C31A 98.41(6) . . ?
O3W Na3A O31A 85.75(7) . . ?
O3W Na3A O32A 107.12(7) . . ?
O3W Na3A O21B 128.33(10) . 5_466 ?
O3W Na3A O31B 77.27(7) . . ?
O3W Na3A H3WA 20.00(18) . 2_456 ?
C2A N1A H1A 117.1 . . ?
C6A N1A H1A 117.1 . . ?
C6A N1A C2A 125.7(2) . . ?
N1A C2A C3A 115.8(2) . . ?
O21A C2A N1A 116.3(2) . . ?
O21A C2A C3A 127.9(2) . . ?
C2A O21A Co1 125.13(16) . . ?
C2A C3A C31A 123.0(2) . . ?
C4A C3A C2A 118.4(2) . . ?
C4A C3A C31A 118.6(2) . . ?
O31A C31A C3A 120.2(2) . . ?
O32A C31A C3A 117.9(2) . . ?
O32A C31A O31A 121.8(2) . . ?
Co1 O31A Na3A 114.56(9) . . ?
C31A O31A Co1 129.83(16) . . ?
C31A O31A Na3A 106.68(16) . . ?
C31A O32A Na3A 82.62(15) . . ?
C3A C4A H4A 118.8 . . ?
C3A C4A C5A 122.4(2) . . ?
C5A C4A H4A 118.8 . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A C4A 118.6(2) . . ?
C6A C5A H5A 120.7 . . ?
N1A C6A C5A 118.7(2) . . ?
N1A C6A C61A 117.4(2) . . ?
C5A C6A C61A 123.9(2) . . ?
C6A C61A H61A 109.5 . . ?
C6A C61A H61B 109.5 . . ?
C6A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C2B N1B H1B 117.0 . . ?
C6B N1B H1B 117.0 . . ?
C6B N1B C2B 126.1(2) . . ?
N1B C2B C3B 115.9(2) . . ?
O21B C2B N1B 116.1(2) . . ?
O21B C2B C3B 128.0(2) . . ?
Co2 O21B Na3A 97.07(8) . 5_466 ?
C2B O21B Co2 126.39(17) . . ?
C2B O21B Na3A 136.44(17) . 5_466 ?
C2B C3B C31B 123.5(2) . . ?
C4B C3B C2B 118.1(2) . . ?
C4B C3B C31B 118.4(2) . . ?
O31B C31B C3B 120.2(2) . . ?
O32B C31B C3B 117.7(2) . . ?
O32B C31B O31B 122.1(2) . . ?
Co2 O31B Na3A 99.31(9) . . ?
C31B O31B Co2 132.48(18) . . ?
C31B O31B Na3A 127.58(18) . . ?
C3B C4B H4B 118.5 . . ?
C3B C4B C5B 123.0(2) . . ?
C5B C4B H4B 118.5 . . ?
C4B C5B H5B 120.8 . . ?
C6B C5B C4B 118.4(2) . . ?
C6B C5B H5B 120.8 . . ?
N1B C6B C5B 118.5(2) . . ?
N1B C6B C61B 117.1(2) . . ?
C5B C6B C61B 124.4(2) . . ?
C6B C61B H61D 109.5 . . ?
C6B C61B H61E 109.5 . . ?
C6B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
Co1 O1W H1WA 109.5 . . ?
Co1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 104.4 . . ?
Co2 O2WA H2WA 108.6 . . ?
Co2 O2WA H2WB 109.0 . . ?
H2WA O2WA H2WB 104.4 . . ?
Na3A O3W H3WA 89.8 2_456 . ?
Na3A O3W H3WA 106.4 . . ?
Na3A O3W H3WB 116.6 . . ?
Na3A O3W H3WB 121.2 2_456 . ?
H3WA O3W H3WA 148.1 . 2_456 ?
H3WA O3W H3WB 92.2 2_456 2_456 ?
H3WA O3W H3WB 92.2 . . ?
H3WA O3W H3WB 56.0 . 2_456 ?
H3WB O3W H3WA 56.0 . 2_456 ?
H3WB O3W H3WB 36.2 . 2_456 ?
H4WA O4WA H4WB 104.4 . . ?
H4WC O4WB H4WD 104.6 . . ?
O4 N2 O3 119.1(19) . . ?
O4 N2 O5 122.0(19) . . ?
O5 N2 O3 118.9(19) . . ?
O1 N1 O2 121.6(6) . . ?
O1 N1 O6 118.8(6) . . ?
O2 N1 O6 119.6(5) . . ?
O4A N2A O5A 124.0(8) . . ?
O4A N2A O3A 117.9(13) . . ?
O5A N2A O3A 118.1(13) . . ?
Co2 O2WB H2WC 118.0 . . ?
Co2 O2WB H2WD 118.9 . . ?
H2WC O2WB H2WD 104.4 . . ?

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
_geom_hbond_publ_flag
N1A H1A O32B 0.86 2.06 2.864(3) 156.4 7_455 yes
N1B H1B O32A 0.86 2.00 2.804(3) 156.4 5_466 yes
O1W H1WA O32B 0.85 1.87 2.716(3) 169.9 8_554 yes
O1W H1WB O1 0.85 2.07 2.857(9) 152.6 8_554 yes
O1W H1WB O6 0.85 2.01 2.744(5) 144.3 7_455 yes
O2WA H2WB O32A 0.85 1.85 2.672(3) 161.5 2_456 yes
O3W H3WA O31B 0.86 2.47 2.995(2) 120.4 2_456 yes
O3W H3WA O32B 0.86 2.04 2.882(2) 167.5 2_456 yes
O4WA H4WA O1W 0.85 2.20 2.893(14) 138.9 . yes
O4WB H4WC O5 0.85 2.38 3.11(3) 143.8 . yes
O4WB H4WD O21A 0.85 2.21 3.048(14) 171.2 7_455 yes
O2WB H2WD O32A 0.85 1.90 2.634(12) 143.7 2_456 yes

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
N1A C2A O21A Co1 -166.60(17) . . . . ?
N1A C2A C3A C31A 175.2(2) . . . . ?
N1A C2A C3A C4A -4.6(3) . . . . ?
C2A N1A C6A C5A 0.5(4) . . . . ?
C2A N1A C6A C61A -179.3(2) . . . . ?
C2A C3A C31A O31A 10.8(4) . . . . ?
C2A C3A C31A O32A -169.9(2) . . . . ?
C2A C3A C4A C5A 1.3(4) . . . . ?
O21A C2A C3A C31A -4.8(4) . . . . ?
O21A C2A C3A C4A 175.4(3) . . . . ?
C3A C2A O21A Co1 13.4(4) . . . . ?
C3A C31A O31A Co1 -26.7(3) . . . . ?
C3A C31A O31A Na3A -171.27(18) . . . . ?
C3A C31A O32A Na3A 173.2(2) . . . . ?
C3A C4A C5A C6A 3.1(4) . . . . ?
C31A C3A C4A C5A -178.5(2) . . . . ?
O31A C31A O32A Na3A -7.5(2) . . . . ?
O32A C31A O31A Co1 153.98(19) . . . . ?
O32A C31A O31A Na3A 9.4(3) . . . . ?
C4A C3A C31A O31A -169.4(2) . . . . ?
C4A C3A C31A O32A 9.9(3) . . . . ?
C4A C5A C6A N1A -4.1(4) . . . . ?
C4A C5A C6A C61A 175.8(3) . . . . ?
C6A N1A C2A O21A -176.1(2) . . . . ?
C6A N1A C2A C3A 3.9(4) . . . . ?
N1B C2B O21B Co2 177.60(17) . . . . ?
N1B C2B O21B Na3A 2.2(4) . . . 5_466 ?
N1B C2B C3B C31B 179.5(2) . . . . ?
N1B C2B C3B C4B -0.1(3) . . . . ?
C2B N1B C6B C5B -0.2(4) . . . . ?
C2B N1B C6B C61B -179.4(3) . . . . ?
C2B C3B C31B O31B 6.3(4) . . . . ?
C2B C3B C31B O32B -174.9(2) . . . . ?
C2B C3B C4B C5B -1.6(4) . . . . ?
O21B C2B C3B C31B 0.5(4) . . . . ?
O21B C2B C3B C4B -179.0(3) . . . . ?
C3B C2B O21B Co2 -3.5(4) . . . . ?
C3B C2B O21B Na3A -178.88(19) . . . 5_466 ?
C3B C31B O31B Co2 -10.1(4) . . . . ?
C3B C31B O31B Na3A -179.06(17) . . . . ?
C3B C4B C5B C6B 2.4(4) . . . . ?
C31B C3B C4B C5B 178.8(2) . . . . ?
O32B C31B O31B Co2 171.2(2) . . . . ?
O32B C31B O31B Na3A 2.2(4) . . . . ?
C4B C3B C31B O31B -174.1(2) . . . . ?
C4B C3B C31B O32B 4.7(3) . . . . ?
C4B C5B C6B N1B -1.5(4) . . . . ?
C4B C5B C6B C61B 177.7(3) . . . . ?
C6B N1B C2B O21B -179.9(3) . . . . ?
C6B N1B C2B C3B 1.0(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
