# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_MnL2
_database_code_depnum_ccdc_archive 'CCDC 1509198'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
catena-poly-[bis-\m~4~-(((adamantane-1,3-diyl)--di-(phen-4-yl))-di-(carboxylato-\kO:\kO'))--bis-N,N-dimethylformamide-\kO-dimanganese(II)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 O4 2-, Mn 2+, C3 H7 N O'
_chemical_formula_sum            'C27 H29 Mn N O5'
_chemical_formula_weight         502.47

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'
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                   12.5159(10)
_cell_length_b                   19.1864(14)
_cell_length_c                   9.9596(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.649(3)
_cell_angle_gamma                90
_cell_volume                     2383.8(3)
_cell_formula_units_Z            4


_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5055
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.49


_exptl_crystal_description       platelet
_exptl_crystal_colour            'translucent pale pink'
_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.592
_shelx_estimated_absorpt_T_min   0.943
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker, 2008)'

_exptl_special_details           
;
 ?
;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28829
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.632
_diffrn_reflns_theta_max         27.697
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5561
_reflns_number_gt                3876
_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-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 3.0 (Crystal Impact, 2012)'
_computing_publication_material  'WinGX suite (Farrugia, 2012)'

_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)+(0.0342P)²+0.9556P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5561
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_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
C1 C 0.06485(16) 0.60708(11) 0.3383(2) 0.0364(5) Uani 1 1 d . . . . .
C2 C -0.01611(16) 0.66451(10) 0.36795(19) 0.0329(4) Uani 1 1 d . . . . .
H2A H -0.0588 0.6488 0.4392 0.040 Uiso 1 1 calc R U . . .
H2B H 0.0227 0.7059 0.3997 0.040 Uiso 1 1 calc R U . . .
C3 C -0.09108(16) 0.68332(10) 0.2432(2) 0.0331(5) Uani 1 1 d . . . . .
C4 C -0.15205(17) 0.61677(11) 0.1960(2) 0.0417(5) Uani 1 1 d . . . . .
H4A H -0.1952 0.6006 0.2663 0.050 Uiso 1 1 calc R U . . .
H4B H -0.1996 0.6270 0.1167 0.050 Uiso 1 1 calc R U . . .
C5 C -0.07300(19) 0.56009(12) 0.1631(2) 0.0465(6) Uani 1 1 d . . . . .
H5 H -0.1128 0.5183 0.1323 0.056 Uiso 1 1 calc R U . . .
C6 C -0.0042(2) 0.58461(14) 0.0526(3) 0.0584(7) Uani 1 1 d . . . . .
H6A H 0.0458 0.5481 0.0325 0.070 Uiso 1 1 calc R U . . .
H6B H -0.0495 0.5945 -0.0288 0.070 Uiso 1 1 calc R U . . .
C7 C 0.05696(19) 0.64948(13) 0.0983(2) 0.0494(6) Uani 1 1 d . . . . .
H7 H 0.1000 0.6657 0.0266 0.059 Uiso 1 1 calc R U . . .
C8 C 0.12995(18) 0.63248(12) 0.2236(2) 0.0462(6) Uani 1 1 d . . . . .
H8A H 0.1703 0.6737 0.2526 0.055 Uiso 1 1 calc R U . . .
H8B H 0.1806 0.5966 0.2024 0.055 Uiso 1 1 calc R U . . .
C9 C -0.02174(19) 0.70621(12) 0.1322(2) 0.0451(5) Uani 1 1 d . . . . .
H9A H -0.0675 0.7177 0.0520 0.054 Uiso 1 1 calc R U . . .
H9B H 0.0178 0.7478 0.1608 0.054 Uiso 1 1 calc R U . . .
C10 C -0.00007(19) 0.54247(11) 0.2895(2) 0.0442(5) Uani 1 1 d . . . . .
H10A H 0.0485 0.5052 0.2695 0.053 Uiso 1 1 calc R U . . .
H10B H -0.0432 0.5266 0.3601 0.053 Uiso 1 1 calc R U . . .
C11 C 0.13900(17) 0.58896(11) 0.4622(2) 0.0399(5) Uani 1 1 d . . . . .
C12 C 0.12934(19) 0.61809(12) 0.5873(2) 0.0489(6) Uani 1 1 d . . . . .
H12 H 0.0757 0.6508 0.5971 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1972(2) 0.60012(12) 0.6989(2) 0.0513(6) Uani 1 1 d . . . . .
H13 H 0.1883 0.6207 0.7818 0.062 Uiso 1 1 calc R U . . .
C14 C 0.27776(18) 0.55200(12) 0.6878(3) 0.0474(6) Uani 1 1 d . . . . .
C15 C 0.2881(2) 0.52235(13) 0.5630(3) 0.0567(7) Uani 1 1 d . . . . .
H15 H 0.3414 0.4894 0.5537 0.068 Uiso 1 1 calc R U . . .
C16 C 0.2210(2) 0.54058(13) 0.4523(3) 0.0539(7) Uani 1 1 d . . . . .
H16 H 0.2306 0.5203 0.3693 0.065 Uiso 1 1 calc R U . . .
C17 C 0.3523(2) 0.53311(14) 0.8082(3) 0.0545(7) Uani 1 1 d . . . . .
C21 C -0.16838(16) 0.74049(10) 0.2794(2) 0.0336(5) Uani 1 1 d . . . . .
C22 C -0.24660(19) 0.72833(12) 0.3672(2) 0.0480(6) Uani 1 1 d . . . . .
H22 H -0.2545 0.6837 0.4013 0.058 Uiso 1 1 calc R U . . .
C23 C -0.31326(19) 0.78093(13) 0.4054(3) 0.0517(6) Uani 1 1 d . . . . .
H23 H -0.3644 0.7710 0.4654 0.062 Uiso 1 1 calc R U . . .
C24 C -0.30542(17) 0.84768(11) 0.3563(2) 0.0399(5) Uani 1 1 d . . . . .
C25 C -0.2295(2) 0.86022(12) 0.2684(3) 0.0539(6) Uani 1 1 d . . . . .
H25 H -0.2228 0.9048 0.2333 0.065 Uiso 1 1 calc R U . . .
C26 C -0.1624(2) 0.80758(12) 0.2304(2) 0.0506(6) Uani 1 1 d . . . . .
H26 H -0.1116 0.8178 0.1700 0.061 Uiso 1 1 calc R U . . .
C27 C -0.37522(19) 0.90550(14) 0.4013(3) 0.0495(6) Uani 1 1 d . . . . .
C31 C 0.5480(2) 0.36864(16) 0.6478(3) 0.0682(8) Uani 1 1 d . . . . .
H31 H 0.5057 0.4067 0.6206 0.082 Uiso 1 1 calc R U . . .
C32 C 0.6280(3) 0.2616(2) 0.5865(4) 0.1141(15) Uani 1 1 d . . . . .
H32A H 0.6875 0.2620 0.5315 0.171 Uiso 1 1 calc R U . . .
H32B H 0.5864 0.2201 0.5683 0.171 Uiso 1 1 calc R U . . .
H32C H 0.6541 0.2624 0.6798 0.171 Uiso 1 1 calc R U . . .
C33 C 0.5160(4) 0.3293(3) 0.4173(3) 0.1358(18) Uani 1 1 d . . . . .
H33A H 0.5725 0.3327 0.3580 0.204 Uiso 1 1 calc R U . . .
H33B H 0.4731 0.3709 0.4102 0.204 Uiso 1 1 calc R U . . .
H33C H 0.4719 0.2897 0.3928 0.204 Uiso 1 1 calc R U . . .
Mn1 Mn 0.55296(2) 0.44537(2) 0.90959(3) 0.03441(11) Uani 1 1 d . . . . .
N1 N 0.5625(2) 0.32135(15) 0.5566(3) 0.0777(8) Uani 1 1 d . . . . .
O1 O 0.42160(14) 0.48773(9) 0.7903(2) 0.0693(6) Uani 1 1 d . . . . .
O2 O 0.34019(14) 0.56465(10) 0.9169(2) 0.0657(5) Uani 1 1 d . . . . .
O3 O 0.63930(15) 0.53431(9) 0.85478(19) 0.0625(5) Uani 1 1 d . . . . .
O4 O 0.44245(14) 0.38958(10) 1.01703(19) 0.0639(5) Uani 1 1 d . . . . .
O5 O 0.58504(13) 0.36774(9) 0.76665(18) 0.0558(4) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0334(11) 0.0342(11) 0.0410(12) -0.0025(9) -0.0018(9) 0.0053(9)
C2 0.0326(11) 0.0324(11) 0.0328(11) -0.0020(9) -0.0032(8) 0.0043(9)
C3 0.0334(11) 0.0342(11) 0.0311(11) 0.0007(8) -0.0005(8) 0.0067(8)
C4 0.0403(12) 0.0440(13) 0.0391(12) -0.0055(10) -0.0072(10) 0.0030(10)
C5 0.0491(14) 0.0408(13) 0.0485(14) -0.0144(11) -0.0022(11) 0.0025(11)
C6 0.0669(18) 0.0641(17) 0.0433(14) -0.0135(12) -0.0008(13) 0.0181(14)
C7 0.0495(14) 0.0598(16) 0.0401(13) 0.0022(11) 0.0122(11) 0.0098(12)
C8 0.0367(12) 0.0478(14) 0.0548(15) -0.0019(11) 0.0074(11) 0.0088(10)
C9 0.0488(14) 0.0480(13) 0.0390(12) 0.0070(10) 0.0073(10) 0.0095(11)
C10 0.0457(13) 0.0348(12) 0.0513(14) -0.0082(10) -0.0012(11) 0.0082(10)
C11 0.0362(12) 0.0346(12) 0.0477(13) 0.0008(10) -0.0046(10) 0.0070(9)
C12 0.0473(14) 0.0465(14) 0.0505(14) -0.0050(11) -0.0112(11) 0.0195(11)
C13 0.0544(15) 0.0486(14) 0.0481(14) -0.0009(11) -0.0126(11) 0.0084(12)
C14 0.0362(12) 0.0423(13) 0.0608(15) 0.0114(12) -0.0141(11) 0.0007(10)
C15 0.0423(14) 0.0519(15) 0.0739(19) 0.0060(13) -0.0081(13) 0.0186(12)
C16 0.0509(15) 0.0501(15) 0.0588(16) -0.0056(12) -0.0072(12) 0.0189(11)
C17 0.0385(14) 0.0520(15) 0.0691(19) 0.0210(13) -0.0199(13) -0.0077(11)
C21 0.0342(11) 0.0366(11) 0.0291(10) 0.0011(8) -0.0035(9) 0.0059(9)
C22 0.0462(14) 0.0393(13) 0.0597(15) 0.0060(11) 0.0109(12) 0.0073(10)
C23 0.0399(13) 0.0533(15) 0.0635(16) -0.0011(12) 0.0147(12) 0.0094(11)
C24 0.0349(12) 0.0418(13) 0.0414(12) -0.0052(10) -0.0068(10) 0.0111(9)
C25 0.0630(17) 0.0376(13) 0.0618(16) 0.0079(11) 0.0088(13) 0.0151(12)
C26 0.0568(15) 0.0446(14) 0.0527(15) 0.0080(11) 0.0179(12) 0.0115(11)
C27 0.0387(14) 0.0555(16) 0.0518(15) -0.0145(12) -0.0120(12) 0.0169(11)
C31 0.073(2) 0.0649(19) 0.066(2) -0.0038(15) 0.0012(16) -0.0084(15)
C32 0.102(3) 0.096(3) 0.144(4) -0.060(3) 0.010(3) -0.008(2)
C33 0.189(5) 0.163(4) 0.053(2) -0.010(2) -0.003(3) -0.077(4)
Mn1 0.02923(17) 0.02979(17) 0.04307(19) 0.00346(14) -0.00404(13) -0.00093(13)
N1 0.0863(19) 0.0846(19) 0.0629(16) -0.0228(14) 0.0110(14) -0.0331(16)
O1 0.0465(10) 0.0600(12) 0.0958(15) 0.0203(10) -0.0276(10) 0.0097(9)
O2 0.0515(11) 0.0792(14) 0.0619(12) 0.0169(10) -0.0223(9) -0.0023(9)
O3 0.0646(12) 0.0463(10) 0.0752(13) 0.0108(9) -0.0034(10) -0.0233(9)
O4 0.0511(11) 0.0701(13) 0.0711(13) 0.0148(10) 0.0072(10) -0.0237(9)
O5 0.0528(11) 0.0566(11) 0.0567(11) -0.0126(9) -0.0035(8) 0.0049(8)

_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
C1 C11 1.523(3) . ?
C1 C8 1.535(3) . ?
C1 C10 1.539(3) . ?
C1 C2 1.542(3) . ?
C2 C3 1.538(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C21 1.525(3) . ?
C3 C9 1.525(3) . ?
C3 C4 1.541(3) . ?
C4 C5 1.524(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.526(4) . ?
C5 C10 1.532(3) . ?
C5 H5 0.9800 . ?
C6 C7 1.512(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.521(3) . ?
C7 C9 1.524(3) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.380(3) . ?
C11 C16 1.393(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(4) . ?
C14 C17 1.502(3) . ?
C15 C16 1.376(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O1 1.252(3) . ?
C17 O2 1.260(3) . ?
C21 C26 1.381(3) . ?
C21 C22 1.384(3) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(3) . ?
C24 C27 1.503(3) . ?
C25 C26 1.386(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O4 1.255(3) 2_556 ?
C27 O3 1.263(3) 4_475 ?
C31 O5 1.236(3) . ?
C31 N1 1.307(4) . ?
C31 H31 0.9300 . ?
C32 N1 1.427(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N1 1.468(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
Mn1 O2 2.1067(17) 3_667 ?
Mn1 O4 2.1080(17) . ?
Mn1 O1 2.1114(16) . ?
Mn1 O3 2.1151(16) . ?
Mn1 O5 2.1211(17) . ?
Mn1 Mn1 3.1276(7) 3_667 ?
O2 Mn1 2.1067(17) 3_667 ?
O3 C27 1.263(3) 4_676 ?
O4 C27 1.255(3) 2_546 ?

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
C11 C1 C8 110.48(18) . . ?
C11 C1 C10 110.08(17) . . ?
C8 C1 C10 108.63(18) . . ?
C11 C1 C2 112.01(17) . . ?
C8 C1 C2 108.20(17) . . ?
C10 C1 C2 107.32(17) . . ?
C3 C2 C1 112.35(16) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C21 C3 C9 111.93(17) . . ?
C21 C3 C2 109.59(16) . . ?
C9 C3 C2 107.92(17) . . ?
C21 C3 C4 111.10(17) . . ?
C9 C3 C4 108.31(18) . . ?
C2 C3 C4 107.85(16) . . ?
C5 C4 C3 110.05(18) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 C6 110.5(2) . . ?
C4 C5 C10 109.54(18) . . ?
C6 C5 C10 109.1(2) . . ?
C4 C5 H5 109.2 . . ?
C6 C5 H5 109.2 . . ?
C10 C5 H5 109.2 . . ?
C7 C6 C5 109.77(19) . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C6 C7 C8 109.0(2) . . ?
C6 C7 C9 109.5(2) . . ?
C8 C7 C9 109.11(19) . . ?
C6 C7 H7 109.7 . . ?
C8 C7 H7 109.7 . . ?
C9 C7 H7 109.7 . . ?
C7 C8 C1 111.03(18) . . ?
C7 C8 H8A 109.4 . . ?
C1 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C1 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C7 C9 C3 111.77(18) . . ?
C7 C9 H9A 109.3 . . ?
C3 C9 H9A 109.3 . . ?
C7 C9 H9B 109.3 . . ?
C3 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C5 C10 C1 110.23(18) . . ?
C5 C10 H10A 109.6 . . ?
C1 C10 H10A 109.6 . . ?
C5 C10 H10B 109.6 . . ?
C1 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C16 116.9(2) . . ?
C12 C11 C1 123.16(19) . . ?
C16 C11 C1 119.9(2) . . ?
C11 C12 C13 122.0(2) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 118.0(2) . . ?
C13 C14 C17 120.6(2) . . ?
C15 C14 C17 121.4(2) . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 121.2(2) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
O1 C17 O2 126.1(2) . . ?
O1 C17 C14 116.6(3) . . ?
O2 C17 C14 117.4(2) . . ?
C26 C21 C22 116.2(2) . . ?
C26 C21 C3 122.2(2) . . ?
C22 C21 C3 121.52(19) . . ?
C23 C22 C21 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 117.7(2) . . ?
C25 C24 C27 120.9(2) . . ?
C23 C24 C27 121.4(2) . . ?
C24 C25 C26 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 122.1(2) . . ?
C21 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
O4 C27 O3 125.8(2) 2_556 4_475 ?
O4 C27 C24 116.8(2) 2_556 . ?
O3 C27 C24 117.4(2) 4_475 . ?
O5 C31 N1 126.4(3) . . ?
O5 C31 H31 116.8 . . ?
N1 C31 H31 116.8 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C33 H33A 109.5 . . ?
N1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 Mn1 O4 86.34(7) 3_667 . ?
O2 Mn1 O1 155.54(8) 3_667 . ?
O4 Mn1 O1 88.17(7) . . ?
O2 Mn1 O3 88.96(7) 3_667 . ?
O4 Mn1 O3 155.60(8) . . ?
O1 Mn1 O3 86.28(7) . . ?
O2 Mn1 O5 110.15(8) 3_667 . ?
O4 Mn1 O5 98.73(8) . . ?
O1 Mn1 O5 94.24(7) . . ?
O3 Mn1 O5 105.36(8) . . ?
O2 Mn1 Mn1 81.91(6) 3_667 3_667 ?
O4 Mn1 Mn1 73.85(6) . 3_667 ?
O1 Mn1 Mn1 73.67(6) . 3_667 ?
O3 Mn1 Mn1 81.79(6) . 3_667 ?
O5 Mn1 Mn1 165.75(5) . 3_667 ?
C31 N1 C32 121.5(3) . . ?
C31 N1 C33 121.2(3) . . ?
C32 N1 C33 117.3(3) . . ?
C17 O1 Mn1 134.82(19) . . ?
C17 O2 Mn1 123.27(17) . 3_667 ?
C27 O3 Mn1 123.46(18) 4_676 . ?
C27 O4 Mn1 135.04(18) 2_546 . ?
C31 O5 Mn1 123.80(19) . . ?

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
C11 C1 C2 C3 179.80(17) . . . . ?
C8 C1 C2 C3 57.8(2) . . . . ?
C10 C1 C2 C3 -59.3(2) . . . . ?
C1 C2 C3 C21 -179.70(17) . . . . ?
C1 C2 C3 C9 -57.6(2) . . . . ?
C1 C2 C3 C4 59.2(2) . . . . ?
C21 C3 C4 C5 -178.94(17) . . . . ?
C9 C3 C4 C5 57.7(2) . . . . ?
C2 C3 C4 C5 -58.8(2) . . . . ?
C3 C4 C5 C6 -59.3(2) . . . . ?
C3 C4 C5 C10 61.0(2) . . . . ?
C4 C5 C6 C7 59.4(3) . . . . ?
C10 C5 C6 C7 -61.1(2) . . . . ?
C5 C6 C7 C8 61.0(3) . . . . ?
C5 C6 C7 C9 -58.4(3) . . . . ?
C6 C7 C8 C1 -60.0(2) . . . . ?
C9 C7 C8 C1 59.6(3) . . . . ?
C11 C1 C8 C7 178.93(18) . . . . ?
C10 C1 C8 C7 58.1(2) . . . . ?
C2 C1 C8 C7 -58.1(2) . . . . ?
C6 C7 C9 C3 59.3(3) . . . . ?
C8 C7 C9 C3 -60.0(3) . . . . ?
C21 C3 C9 C7 178.84(17) . . . . ?
C2 C3 C9 C7 58.2(2) . . . . ?
C4 C3 C9 C7 -58.3(2) . . . . ?
C4 C5 C10 C1 -61.4(3) . . . . ?
C6 C5 C10 C1 59.6(2) . . . . ?
C11 C1 C10 C5 -178.77(18) . . . . ?
C8 C1 C10 C5 -57.7(2) . . . . ?
C2 C1 C10 C5 59.1(2) . . . . ?
C8 C1 C11 C12 124.3(2) . . . . ?
C10 C1 C11 C12 -115.7(2) . . . . ?
C2 C1 C11 C12 3.6(3) . . . . ?
C8 C1 C11 C16 -56.0(3) . . . . ?
C10 C1 C11 C16 64.0(3) . . . . ?
C2 C1 C11 C16 -176.7(2) . . . . ?
C16 C11 C12 C13 -0.4(4) . . . . ?
C1 C11 C12 C13 179.3(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C12 C13 C14 C17 179.2(2) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C17 C14 C15 C16 -178.8(2) . . . . ?
C14 C15 C16 C11 -1.0(4) . . . . ?
C12 C11 C16 C15 0.8(4) . . . . ?
C1 C11 C16 C15 -178.9(2) . . . . ?
C13 C14 C17 O1 178.3(2) . . . . ?
C15 C14 C17 O1 -2.2(4) . . . . ?
C13 C14 C17 O2 -2.4(4) . . . . ?
C15 C14 C17 O2 177.1(2) . . . . ?
C9 C3 C21 C26 -9.3(3) . . . . ?
C2 C3 C21 C26 110.4(2) . . . . ?
C4 C3 C21 C26 -130.5(2) . . . . ?
C9 C3 C21 C22 172.9(2) . . . . ?
C2 C3 C21 C22 -67.4(3) . . . . ?
C4 C3 C21 C22 51.7(3) . . . . ?
C26 C21 C22 C23 -1.2(3) . . . . ?
C3 C21 C22 C23 176.7(2) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C22 C23 C24 C27 -177.9(2) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C27 C24 C25 C26 177.6(2) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
C3 C21 C26 C25 -176.9(2) . . . . ?
C24 C25 C26 C21 -0.2(4) . . . . ?
C25 C24 C27 O4 -179.5(2) . . . 2_556 ?
C23 C24 C27 O4 -1.7(3) . . . 2_556 ?
C25 C24 C27 O3 0.0(3) . . . 4_475 ?
C23 C24 C27 O3 177.8(2) . . . 4_475 ?
O5 C31 N1 C32 -1.4(5) . . . . ?
O5 C31 N1 C33 -178.5(3) . . . . ?
O2 C17 O1 Mn1 -4.9(4) . . . . ?
C14 C17 O1 Mn1 174.31(16) . . . . ?
O1 C17 O2 Mn1 6.7(4) . . . 3_667 ?
C14 C17 O2 Mn1 -172.56(15) . . . 3_667 ?
N1 C31 O5 Mn1 -177.9(2) . . . . ?

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
C31 H31 O1 0.93 2.58 3.178(4) 122.3 .
C31 H31 O1 0.93 2.58 3.178(4) 122.3 .

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.048

_shelxl_version_number           2014-3

_shelx_res_file                  
;
TITL mo_HeeringTZ2005_0ma in P2(1)/c
CELL  0.71073  12.5159  19.1864   9.9596   90.000   94.649   90.000
ZERR     4.00   0.0010   0.0014   0.0008    0.000    0.003    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    MN   N    O
UNIT  108 116 4 4 20
MERG   2
HTAB  C31 O1
HTAB C31 O1
FMAP   2
PLAN   20
SIZE     0.020   0.100   0.100
ACTA
BOND   $H
CONF
LIST   6
L.S.  20
TEMP    23.00
WGHT    0.034200    0.955600
FVAR       0.16944
C1    1    0.064854    0.607077    0.338284    11.00000    0.03337    0.03420 =
         0.04099   -0.00250   -0.00177    0.00527
C2    1   -0.016113    0.664515    0.367955    11.00000    0.03262    0.03243 =
         0.03281   -0.00203   -0.00324    0.00433
AFIX  23
H2A   2   -0.058790    0.648819    0.439198    11.00000   -1.20000
H2B   2    0.022697    0.705884    0.399677    11.00000   -1.20000
AFIX   0
C3    1   -0.091080    0.683324    0.243208    11.00000    0.03338    0.03420 =
         0.03109    0.00070   -0.00053    0.00673
C4    1   -0.152053    0.616773    0.196003    11.00000    0.04025    0.04399 =
         0.03905   -0.00552   -0.00719    0.00299
AFIX  23
H4A   2   -0.195234    0.600570    0.266344    11.00000   -1.20000
H4B   2   -0.199648    0.627040    0.116721    11.00000   -1.20000
AFIX   0
C5    1   -0.072999    0.560093    0.163059    11.00000    0.04913    0.04079 =
         0.04851   -0.01439   -0.00216    0.00249
AFIX  13
H5    2   -0.112756    0.518269    0.132349    11.00000   -1.20000
AFIX   0
C6    1   -0.004171    0.584608    0.052577    11.00000    0.06695    0.06411 =
         0.04326   -0.01352   -0.00078    0.01812
AFIX  23
H6A   2    0.045770    0.548129    0.032480    11.00000   -1.20000
H6B   2   -0.049491    0.594545   -0.028829    11.00000   -1.20000
AFIX   0
C7    1    0.056964    0.649480    0.098290    11.00000    0.04955    0.05978 =
         0.04015    0.00225    0.01216    0.00980
AFIX  13
H7    2    0.100016    0.665740    0.026564    11.00000   -1.20000
AFIX   0
C8    1    0.129951    0.632480    0.223632    11.00000    0.03667    0.04778 =
         0.05484   -0.00192    0.00739    0.00876
AFIX  23
H8A   2    0.170295    0.673728    0.252604    11.00000   -1.20000
H8B   2    0.180594    0.596644    0.202407    11.00000   -1.20000
AFIX   0
C9    1   -0.021741    0.706214    0.132151    11.00000    0.04884    0.04797 =
         0.03903    0.00696    0.00734    0.00950
AFIX  23
H9A   2   -0.067526    0.717739    0.051964    11.00000   -1.20000
H9B   2    0.017769    0.747832    0.160845    11.00000   -1.20000
AFIX   0
C10   1   -0.000072    0.542469    0.289524    11.00000    0.04569    0.03477 =
         0.05133   -0.00821   -0.00117    0.00823
AFIX  23
H10A  2    0.048478    0.505157    0.269550    11.00000   -1.20000
H10B  2   -0.043234    0.526556    0.360114    11.00000   -1.20000
AFIX   0
C11   1    0.138996    0.588957    0.462163    11.00000    0.03624    0.03455 =
         0.04766    0.00079   -0.00462    0.00699
C12   1    0.129342    0.618093    0.587288    11.00000    0.04733    0.04650 =
         0.05049   -0.00499   -0.01119    0.01947
AFIX  43
H12   2    0.075664    0.650786    0.597066    11.00000   -1.20000
AFIX   0
C13   1    0.197213    0.600123    0.698871    11.00000    0.05443    0.04865 =
         0.04811   -0.00090   -0.01260    0.00838
AFIX  43
H13   2    0.188313    0.620695    0.781777    11.00000   -1.20000
AFIX   0
C14   1    0.277762    0.551997    0.687809    11.00000    0.03619    0.04230 =
         0.06079    0.01143   -0.01405    0.00070
C15   1    0.288069    0.522347    0.563010    11.00000    0.04227    0.05192 =
         0.07389    0.00599   -0.00814    0.01860
AFIX  43
H15   2    0.341445    0.489383    0.553707    11.00000   -1.20000
AFIX   0
C16   1    0.221013    0.540585    0.452283    11.00000    0.05088    0.05011 =
         0.05880   -0.00558   -0.00717    0.01893
AFIX  43
H16   2    0.230606    0.520258    0.369347    11.00000   -1.20000
AFIX   0
C17   1    0.352290    0.533114    0.808159    11.00000    0.03851    0.05197 =
         0.06909    0.02101   -0.01991   -0.00774
C21   1   -0.168383    0.740488    0.279365    11.00000    0.03419    0.03658 =
         0.02905    0.00111   -0.00351    0.00589
C22   1   -0.246599    0.728334    0.367162    11.00000    0.04625    0.03927 =
         0.05969    0.00605    0.01095    0.00727
AFIX  43
H22   2   -0.254494    0.683674    0.401281    11.00000   -1.20000
AFIX   0
C23   1   -0.313264    0.780926    0.405389    11.00000    0.03994    0.05327 =
         0.06348   -0.00110    0.01466    0.00944
AFIX  43
H23   2   -0.364391    0.771047    0.465422    11.00000   -1.20000
AFIX   0
C24   1   -0.305420    0.847681    0.356266    11.00000    0.03489    0.04185 =
         0.04136   -0.00518   -0.00680    0.01113
C25   1   -0.229532    0.860220    0.268352    11.00000    0.06297    0.03760 =
         0.06180    0.00790    0.00882    0.01505
AFIX  43
H25   2   -0.222766    0.904793    0.233341    11.00000   -1.20000
AFIX   0
C26   1   -0.162351    0.807576    0.230387    11.00000    0.05676    0.04463 =
         0.05266    0.00798    0.01795    0.01150
AFIX  43
H26   2   -0.111613    0.817768    0.170017    11.00000   -1.20000
AFIX   0
C27   1   -0.375217    0.905498    0.401317    11.00000    0.03871    0.05552 =
         0.05185   -0.01445   -0.01196    0.01689
C31   1    0.548009    0.368642    0.647819    11.00000    0.07275    0.06489 =
         0.06616   -0.00381    0.00125   -0.00836
AFIX  43
H31   2    0.505654    0.406720    0.620616    11.00000   -1.20000
AFIX   0
C32   1    0.628003    0.261558    0.586501    11.00000    0.10215    0.09595 =
         0.14431   -0.05975    0.00983   -0.00824
AFIX 137
H32A  2    0.687526    0.261971    0.531475    11.00000   -1.50000
H32B  2    0.586413    0.220084    0.568345    11.00000   -1.50000
H32C  2    0.654127    0.262406    0.679813    11.00000   -1.50000
AFIX   0
C33   1    0.515977    0.329335    0.417316    11.00000    0.18881    0.16321 =
         0.05321   -0.01035   -0.00283   -0.07716
AFIX 137
H33A  2    0.572478    0.332711    0.357953    11.00000   -1.50000
H33B  2    0.473113    0.370865    0.410151    11.00000   -1.50000
H33C  2    0.471920    0.289653    0.392781    11.00000   -1.50000
AFIX   0
MN1   3    0.552960    0.445370    0.909593    11.00000    0.02923    0.02979 =
         0.04307    0.00346   -0.00404   -0.00093
N1    4    0.562498    0.321348    0.556574    11.00000    0.08625    0.08461 =
         0.06294   -0.02277    0.01104   -0.03314
O1    5    0.421597    0.487731    0.790336    11.00000    0.04649    0.06004 =
         0.09583    0.02031   -0.02765    0.00974
O2    5    0.340191    0.564652    0.916856    11.00000    0.05149    0.07925 =
         0.06189    0.01687   -0.02233   -0.00233
O3    5    0.639305    0.534312    0.854783    11.00000    0.06463    0.04630 =
         0.07520    0.01079   -0.00336   -0.02330
O4    5    0.442451    0.389575    1.017029    11.00000    0.05106    0.07010 =
         0.07105    0.01478    0.00725   -0.02372
O5    5    0.585041    0.367741    0.766649    11.00000    0.05276    0.05661 =
         0.05674   -0.01264   -0.00350    0.00491
HKLF    4  1.0  1.00  0.00  0.00  0.00  1.00  0.00  0.00  0.00  1.00

REM  mo_HeeringTZ2005_0ma in P2(1)/c
REM R1 =  0.0409 for    3876 Fo > 4sig(Fo)  and  0.0706 for all    5561 data
REM    309 parameters refined using      0 restraints

END

WGHT      0.0340      0.9607

REM Highest difference peak  0.291,  deepest hole -0.208,  1-sigma level  0.048
Q1    1   0.5673  0.4281  0.8247  11.00000  0.05    0.29
Q2    1   0.6976  0.5499  0.8354  11.00000  0.05    0.24
Q3    1   0.4179  0.4295  1.0046  11.00000  0.05    0.23
Q4    1   0.2946  0.5941  0.9670  11.00000  0.05    0.23
Q5    1  -0.2702  0.7332  0.2867  11.00000  0.05    0.21
Q6    1   0.6493  0.5374  0.9399  11.00000  0.05    0.21
Q7    1   0.5944  0.3372  0.7023  11.00000  0.05    0.21
Q8    1   0.4421  0.3676  0.9367  11.00000  0.05    0.20
Q9    1   0.6214  0.2306  0.5034  11.00000  0.05    0.20
Q10   1   0.0881  0.6394  0.1637  11.00000  0.05    0.19
Q11   1   0.5796  0.3011  0.4640  11.00000  0.05    0.19
Q12   1   0.6118  0.3102  0.6114  11.00000  0.05    0.19
Q13   1   0.6549  0.5509  0.7390  11.00000  0.05    0.19
Q14   1  -0.0636  0.8218  0.2416  11.00000  0.05    0.18
Q15   1  -0.1268  0.8122  0.3209  11.00000  0.05    0.18
Q16   1   0.4177  0.6308  0.9069  11.00000  0.05    0.18
Q17   1   0.4589  0.3881  1.0595  11.00000  0.05    0.18
Q18   1   0.0307  0.6353  0.3467  11.00000  0.05    0.18
Q19   1   0.3823  0.5489  0.9880  11.00000  0.05    0.17
Q20   1  -0.1399  0.7089  0.2422  11.00000  0.05    0.17
;
_shelx_res_checksum              80011
_exptl_crystal_recrystallization_method 
'Low-temperature solvothermal crystallization from DMF'
####################################################################### 
# 
# 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_CdL3
_database_code_depnum_ccdc_archive 'CCDC 1509199'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
"poly-[dimethylammonium μ₆-(((adamantane-1,3,5-triyl)- -tri(phen-4-yl))-tri-(carboxylato-κ²O,O'))- -(N,N-dimethylformamide-\kO)-cadmium(II)],solvate with N,N-dimethylformamide and water"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C31 H26 O6 3-, Cd 2+, C2 H8 N +, C3 H7 N O, 2(H2 O)
;
_chemical_formula_sum            'C36 H44 Cd N2 O9'
_chemical_formula_weight         761.16

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'
Cd Cd -0.8075 1.2024 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   11.0682(4)
_cell_length_b                   13.5036(5)
_cell_length_c                   14.6691(5)
_cell_angle_alpha                70.055(2)
_cell_angle_beta                 79.314(2)
_cell_angle_gamma                87.896(2)
_cell_volume                     2024.37(13)
_cell_formula_units_Z            2

_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.15


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             753
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.586
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7003
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29470
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.605
_diffrn_reflns_theta_max         26.571
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8372
_reflns_number_gt                6559
_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-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 3.0 (Crystal Impact, 2012)'
_computing_publication_material  'WinGX suite (Farrugia, 2012)'

_refine_special_details          
;
The structure could also be solved in lower P1 symmetry; in this
case the site-sharing of DMF and H2O molecules (with 'common' O7 
atom) seems to be resolved (see below). Still, this subtle difference
seems not to be enough to prefer P1 over P-1.  


All non-hydrogen atoms, with two exceptions were refined anisotropically. 
The exceptions were (a) the atoms belonging to guest molecules
residing in the pores, including the components of the disordered 
dimethylammonium cation (b) the non O-atoms of the coordinated 
DMF molecule with partial occupancy and disorder. 

The structure contains the next cases of disordered molecules or 
fragments with partial occupancy
1. Coordinated DMF and H2O shares a coordination position with 
0.5/0.5 occupancy ('shared' O7 atom). The ratio was fixed to be
close to the occupance of the C41 atom, bound to O7 and belonging 
to DMF molecule, refined freely during an independent test.

While DMF is considered to form stronger coordination bonds with 
cadmium than water, the concurrence of the two in the structure 
is not impossible and potentially could reflect the requirements 
for better space filling (indeed there are clear DMF residues in 
the vicinity, which might form H-bonds to the coordinated water molecules). 

2. The DMF molecule coordinated through the O7 atom features a
two-component disorder. The two components were fixed to be equal, 
in order to avoid instabilities in the refinement. The electronic 
densities are relatively low and 'smeared' in this region, which 
means that the use of restraints was practically inevitable in 
order to reach convergence; in a few cases the thermal displacement
parameters were also fixed. 

3. An additional DMF molecule fragment, with an consistency demanded
occupancy of 0.5 is located near the vicinity of the coordinated DMF 
molecule (with 0.5 occupancy). The respective electronic density was
modelled by C50, C51, C52 and interpreted as fragments of a DMF molecule,
residing there when the O7 atom is represented by a H2O molecule
(which shares a site with the coordinated DMF molecule, see #2.).

4. The [NMe2H2]+ cations are represented by disordered atom groups 
of C53 N53 (0.5 occupancy, N53 delocalised over two positions) and 
C55 N55 C56 (0.5 occupancy, N55 delocalised over two positions). 
In the latter case, the disordered anion is positionally coinciding
with a partially modelled DMF molecule (0.5 occupancy); the complex
disorder was not completely resolved. 

5. Two isolated electronic densities were interpreted as belonging to 
water molecules: O11 (0.5 occupancy) and O12.


The asscribed composition is  a compromise bwtween structural data,
elemental analysis (confirming the comparably low N content) and TGA.
Due to the complexity of some disorder cases, not all atoms at the 
shared positions were named explicitely, but rather modelled by a 
C-atom, or an atom with a dominant occupancy. Not all of the 
hydrogen atoms were refined as well. Hence the reported composition 
is slightly differ from the calculated
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1337P)²+4.4821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8372
_refine_ls_number_parameters     437
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2217
_refine_ls_wR_factor_gt          0.2032
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_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
C1 C 0.7419(4) 0.5588(3) 0.5066(4) 0.0275(10) Uani 1 1 d . . . . .
C2 C 0.6645(5) 0.4940(4) 0.6064(4) 0.0280(10) Uani 1 1 d . . . . .
H2A H 0.7162 0.4436 0.6450 0.034 Uiso 1 1 calc R U . . .
H2B H 0.6000 0.4550 0.5954 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6057(5) 0.5657(4) 0.6649(4) 0.0292(10) Uani 1 1 d . . . . .
C4 C 0.5257(5) 0.6467(4) 0.6017(4) 0.0305(10) Uani 1 1 d . . . . .
H4A H 0.4591 0.6098 0.5910 0.037 Uiso 1 1 calc R U . . .
H4B H 0.4899 0.6927 0.6371 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6002(5) 0.7128(4) 0.5023(4) 0.0299(10) Uani 1 1 d . . . . .
C6 C 0.7052(5) 0.7721(4) 0.5193(4) 0.0362(12) Uani 1 1 d . . . . .
H6A H 0.6715 0.8198 0.5536 0.043 Uiso 1 1 calc R U . . .
H6B H 0.7542 0.8133 0.4565 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7869(5) 0.6911(4) 0.5817(4) 0.0355(11) Uani 1 1 d . . . . .
H7 H 0.8529 0.7290 0.5935 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8436(5) 0.6200(4) 0.5253(4) 0.0326(11) Uani 1 1 d . . . . .
H8A H 0.8973 0.5708 0.5629 0.039 Uiso 1 1 calc R U . . .
H8B H 0.8926 0.6622 0.4628 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7100(5) 0.6262(4) 0.6807(4) 0.0346(11) Uani 1 1 d . . . . .
H9A H 0.6757 0.6725 0.7163 0.042 Uiso 1 1 calc R U . . .
H9B H 0.7620 0.5768 0.7200 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6574(5) 0.6387(4) 0.4470(4) 0.0282(10) Uani 1 1 d . . . . .
H10A H 0.7048 0.6802 0.3835 0.034 Uiso 1 1 calc R U . . .
H10B H 0.5924 0.6010 0.4353 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7983(4) 0.4886(4) 0.4479(3) 0.0267(9) Uani 1 1 d . . . . .
C12 C 0.8729(5) 0.5338(4) 0.3547(4) 0.0337(11) Uani 1 1 d . . . . .
H12 H 0.8849 0.6066 0.3283 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9286(5) 0.4725(4) 0.3017(4) 0.0341(11) Uani 1 1 d . . . . .
H13 H 0.9767 0.5045 0.2398 0.041 Uiso 1 1 calc R U . . .
C14 C 0.9138(5) 0.3630(4) 0.3398(4) 0.0330(11) Uani 1 1 d . . . . .
C15 C 0.8391(5) 0.3179(4) 0.4305(4) 0.0342(11) Uani 1 1 d . . . . .
H15 H 0.8265 0.2451 0.4562 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7823(5) 0.3797(4) 0.4839(4) 0.0327(10) Uani 1 1 d . . . . .
H16 H 0.7326 0.3475 0.5451 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9835(5) 0.2948(5) 0.2859(4) 0.0404(12) Uani 1 1 d . . . . .
C21 C 0.5260(5) 0.4961(4) 0.7613(4) 0.0323(11) Uani 1 1 d . . . . .
C22 C 0.5577(6) 0.4782(5) 0.8524(4) 0.0486(14) Uani 1 1 d . . . . .
H22 H 0.6288 0.5096 0.8569 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4815(7) 0.4120(5) 0.9387(4) 0.0512(16) Uani 1 1 d . . . . .
H23 H 0.5036 0.4007 0.9995 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3760(6) 0.3639(4) 0.9357(4) 0.0393(12) Uani 1 1 d . . . . .
C25 C 0.3451(6) 0.3829(5) 0.8437(4) 0.0458(14) Uani 1 1 d . . . . .
H25 H 0.2737 0.3520 0.8393 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4183(6) 0.4465(5) 0.7598(4) 0.0431(13) Uani 1 1 d . . . . .
H26 H 0.3955 0.4570 0.6993 0.052 Uiso 1 1 calc R U . . .
C27 C 1.2945(6) 0.2971(4) 0.0286(4) 0.0427(14) Uani 1 1 d . . . . .
C31 C 0.5172(5) 0.7930(4) 0.4433(4) 0.0320(11) Uani 1 1 d . . . . .
C32 C 0.4581(5) 0.8663(4) 0.4833(4) 0.0362(12) Uani 1 1 d . . . . .
H32 H 0.4708 0.8657 0.5444 0.043 Uiso 1 1 calc R U . . .
C33 C 0.3806(5) 0.9399(4) 0.4334(4) 0.0387(12) Uani 1 1 d . . . . .
H33 H 0.3426 0.9881 0.4612 0.046 Uiso 1 1 calc R U . . .
C34 C 0.3597(6) 0.9420(4) 0.3430(4) 0.0417(13) Uani 1 1 d . . . . .
C35 C 0.4165(6) 0.8688(4) 0.3032(4) 0.0454(14) Uani 1 1 d . . . . .
H35 H 0.4025 0.8689 0.2425 0.054 Uiso 1 1 calc R U . . .
C36 C 0.4940(5) 0.7952(4) 0.3531(4) 0.0380(12) Uani 1 1 d . . . . .
H36 H 0.5310 0.7466 0.3254 0.046 Uiso 1 1 calc R U . . .
C37 C 0.2784(6) 1.0233(5) 0.2880(5) 0.0484(15) Uani 1 1 d . . . . .
C41 C 0.8690(19) 0.157(2) 0.1567(19) 0.117(8) Uiso 0.5 1 d D . P . .
C42 C 0.7699(15) 0.0350(12) 0.3206(11) 0.012(3) Uiso 0.25 1 d D . P . .
C43 C 0.7265(17) 0.2403(14) 0.2212(14) 0.024(4) Uiso 0.25 1 d D . P . .
C53 C 0.8912(11) 0.4882(10) 0.0313(9) 0.046(3) Uiso 0.5 1 d . . P . .
N53 N 0.991(2) 0.5331(16) 0.0003(18) 0.054(5) Uiso 0.25 1 d . . P . .
C55 C 0.9515(9) 0.0016(9) 0.4839(8) 0.058(3) Uiso 0.75 1 d . . P . .
C56 C 0.9946(11) -0.0754(9) 0.4389(9) 0.071(3) Uiso 0.75 1 d . . P E .
C59 C 1.0273(13) 0.7416(11) 0.1064(11) 0.055(3) Uiso 0.5 1 d . . P . .
C60 C 1.145(3) 0.759(3) 0.216(2) 0.138(10) Uiso 0.5 1 d . . P . .
C61 C 0.975(3) 0.859(3) 0.206(2) 0.135(9) Uiso 0.5 1 d . . P . .
Cd1 Cd 1.14036(4) 0.18176(3) 0.19252(3) 0.03931(18) Uani 1 1 d . . . . .
N1 N 0.743(4) 0.134(3) 0.230(3) 0.150 Uiso 0.25 1 d D U P A .
N2 N 1.0581(13) 0.7794(11) 0.1702(10) 0.070(3) Uiso 0.5 1 d . . P . .
O1 O 0.9810(4) 0.1979(3) 0.3283(3) 0.0485(10) Uani 1 1 d . . . . .
O2 O 1.0468(4) 0.3378(4) 0.2026(3) 0.0548(11) Uani 1 1 d . . . . .
O3 O 1.1986(5) 0.2548(4) 0.0213(3) 0.0602(12) Uani 1 1 d . . . . .
O4 O 1.3235(4) 0.2849(4) 0.1091(3) 0.0533(11) Uani 1 1 d . . . . .
O5 O 1.2589(5) 0.0232(4) 0.2069(4) 0.0658(15) Uani 1 1 d . . . . .
O6 O 1.2307(5) 0.0892(4) 0.3265(4) 0.0638(14) Uani 1 1 d . . . . .
O7 O 0.9750(7) 0.1003(5) 0.1709(5) 0.092(2) Uani 1 1 d D . . . .
O10 O 1.0782(11) 0.6718(9) 0.0856(9) 0.076(3) Uiso 0.5 1 d . . P . .
N1A N 0.742(3) 0.141(3) 0.208(3) 0.100 Uiso 0.25 1 d D U P A 1
C42A C 0.772(3) 0.029(2) 0.290(2) 0.050 Uiso 0.25 1 d D U P A 1
C43A C 0.688(4) 0.242(3) 0.181(4) 0.127(18) Uiso 0.25 1 d D . P A 1
O12 O 0.233(3) 1.091(3) -0.067(3) 0.238(14) Uiso 0.5 1 d . . P B 1
C50 C 0.4627(14) 0.8211(13) 0.8077(12) 0.063(4) Uiso 0.5 1 d . . P C 2
C51 C 0.3501(9) 0.8493(7) 0.7693(7) 0.0269(18) Uiso 0.5 1 d . . P C 2
C52 C 0.3155(10) 0.9456(9) 0.7191(8) 0.039(2) Uiso 0.5 1 d . . P C 2
O11 O 0.415(3) 0.973(3) -0.016(3) 0.282(18) Uiso 0.5 1 d . . P D 2
N55 N 0.9498(14) -0.0336(13) 0.4707(11) 0.020(3) Uiso 0.25 1 d . . P E 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.033(3) 0.022(2) 0.030(2) -0.0097(18) -0.011(2) 0.0054(18)
C2 0.035(3) 0.023(2) 0.030(2) -0.0114(19) -0.013(2) 0.0072(18)
C3 0.037(3) 0.025(2) 0.029(2) -0.0118(19) -0.013(2) 0.0061(19)
C4 0.038(3) 0.024(2) 0.035(3) -0.014(2) -0.015(2) 0.0094(19)
C5 0.038(3) 0.023(2) 0.034(3) -0.0117(19) -0.015(2) 0.0084(19)
C6 0.048(3) 0.024(2) 0.044(3) -0.015(2) -0.022(2) 0.006(2)
C7 0.042(3) 0.027(2) 0.045(3) -0.015(2) -0.023(2) 0.003(2)
C8 0.035(3) 0.027(2) 0.038(3) -0.010(2) -0.014(2) 0.003(2)
C9 0.044(3) 0.030(2) 0.039(3) -0.017(2) -0.021(2) 0.008(2)
C10 0.037(3) 0.021(2) 0.031(2) -0.0103(18) -0.014(2) 0.0059(19)
C11 0.030(2) 0.025(2) 0.028(2) -0.0086(18) -0.0128(19) 0.0035(18)
C12 0.040(3) 0.025(2) 0.033(3) -0.0059(19) -0.007(2) 0.001(2)
C13 0.035(3) 0.036(3) 0.028(2) -0.006(2) -0.008(2) 0.005(2)
C14 0.035(3) 0.035(3) 0.033(3) -0.015(2) -0.011(2) 0.008(2)
C15 0.043(3) 0.023(2) 0.037(3) -0.012(2) -0.008(2) 0.002(2)
C16 0.035(3) 0.029(2) 0.033(3) -0.009(2) -0.008(2) 0.002(2)
C17 0.039(3) 0.047(3) 0.042(3) -0.022(3) -0.012(2) 0.009(2)
C21 0.045(3) 0.027(2) 0.030(2) -0.014(2) -0.014(2) 0.011(2)
C22 0.061(4) 0.053(3) 0.035(3) -0.011(3) -0.022(3) 0.002(3)
C23 0.077(5) 0.049(3) 0.030(3) -0.009(3) -0.024(3) 0.008(3)
C24 0.059(4) 0.031(3) 0.031(3) -0.014(2) -0.013(2) 0.011(2)
C25 0.054(4) 0.052(3) 0.034(3) -0.017(3) -0.009(3) -0.007(3)
C26 0.054(4) 0.050(3) 0.029(3) -0.015(2) -0.014(2) 0.001(3)
C27 0.062(4) 0.034(3) 0.034(3) -0.015(2) -0.011(3) 0.016(3)
C31 0.043(3) 0.020(2) 0.036(3) -0.0095(19) -0.015(2) 0.007(2)
C32 0.050(3) 0.025(2) 0.040(3) -0.014(2) -0.017(2) 0.010(2)
C33 0.052(3) 0.024(2) 0.046(3) -0.014(2) -0.019(3) 0.015(2)
C34 0.056(4) 0.026(2) 0.048(3) -0.012(2) -0.026(3) 0.016(2)
C35 0.068(4) 0.035(3) 0.040(3) -0.014(2) -0.026(3) 0.018(3)
C36 0.053(3) 0.026(2) 0.041(3) -0.014(2) -0.019(2) 0.015(2)
C37 0.068(4) 0.035(3) 0.045(3) -0.010(2) -0.028(3) 0.020(3)
Cd1 0.0598(3) 0.0260(2) 0.0309(2) -0.00686(16) -0.01360(18) 0.01604(17)
O1 0.067(3) 0.039(2) 0.041(2) -0.0161(18) -0.013(2) 0.0217(19)
O2 0.068(3) 0.047(2) 0.045(2) -0.022(2) 0.009(2) 0.002(2)
O3 0.081(3) 0.065(3) 0.031(2) -0.009(2) -0.011(2) -0.013(3)
O4 0.070(3) 0.058(3) 0.033(2) -0.0140(19) -0.019(2) 0.012(2)
O5 0.108(4) 0.041(2) 0.061(3) -0.020(2) -0.051(3) 0.036(3)
O6 0.097(4) 0.046(2) 0.060(3) -0.025(2) -0.042(3) 0.043(3)
O7 0.118(5) 0.080(4) 0.090(4) -0.036(4) -0.032(4) -0.016(4)

_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
C1 C11 1.531(6) . ?
C1 C2 1.535(7) . ?
C1 C8 1.536(7) . ?
C1 C10 1.545(6) . ?
C2 C3 1.553(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C9 1.534(7) . ?
C3 C21 1.534(7) . ?
C3 C4 1.542(6) . ?
C4 C5 1.524(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C31 1.532(6) . ?
C5 C6 1.539(7) . ?
C5 C10 1.541(6) . ?
C6 C7 1.550(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.519(7) . ?
C7 C9 1.526(8) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.388(7) . ?
C11 C12 1.404(7) . ?
C12 C13 1.375(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(8) . ?
C14 C17 1.512(7) . ?
C15 C16 1.391(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O1 1.242(7) . ?
C17 O2 1.245(7) . ?
C17 Cd1 2.752(5) . ?
C21 C22 1.385(7) . ?
C21 C26 1.396(8) . ?
C22 C23 1.415(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(8) . ?
C24 C27 1.500(8) 1_456 ?
C25 C26 1.368(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O4 1.237(7) . ?
C27 O3 1.262(8) . ?
C27 C24 1.500(8) 1_654 ?
C27 Cd1 2.690(6) . ?
C31 C36 1.384(7) . ?
C31 C32 1.399(7) . ?
C32 C33 1.391(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.378(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(8) . ?
C34 C37 1.503(7) . ?
C35 C36 1.390(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O5 1.249(7) 1_465 ?
C37 O6 1.260(7) 1_465 ?
C37 Cd1 2.717(5) 1_465 ?
C41 O7 1.38(2) . ?
C41 N1A 1.46(3) . ?
C41 N1 1.56(4) . ?
C42 C52 1.18(2) 2_666 ?
C42 N1 1.60(3) . ?
C42 N1A 1.84(4) . ?
C43 C43A 0.78(6) . ?
C43 N1 1.40(4) . ?
C43 N1A 1.42(4) . ?
C43 C51 1.46(2) 2_666 ?
C53 N53 1.21(3) . ?
C53 N53 1.36(3) 2_765 ?
N53 N53 0.91(4) 2_765 ?
N53 C53 1.36(3) 2_765 ?
C55 N55 0.574(16) . ?
C55 C55 1.25(2) 2_756 ?
C55 C56 1.434(15) . ?
C55 N55 1.53(2) 2_756 ?
C55 C56 1.923(18) 2_756 ?
C56 N55 0.924(17) . ?
C56 C55 1.923(18) 2_756 ?
C59 O10 1.181(17) . ?
C59 N2 1.306(19) . ?
C60 N2 1.24(3) . ?
C61 N2 1.56(3) . ?
Cd1 O7 2.294(6) . ?
Cd1 O6 2.321(4) . ?
Cd1 O3 2.335(4) . ?
Cd1 O2 2.351(4) . ?
Cd1 O4 2.381(5) . ?
Cd1 O5 2.436(4) . ?
Cd1 O1 2.468(4) . ?
Cd1 C37 2.717(5) 1_645 ?
N1 C51 1.05(4) 2_666 ?
N1 C52 1.21(4) 2_666 ?
N1 C42A 1.45(4) . ?
N1 C43A 1.54(5) . ?
O5 C37 1.249(7) 1_645 ?
O6 C37 1.260(7) 1_645 ?
N1A C43A 1.43(3) . ?
N1A C42A 1.64(3) . ?
C50 C51 1.448(18) . ?
C51 N1 1.05(4) 2_666 ?
C51 C52 1.340(15) . ?
C51 C43 1.46(2) 2_666 ?
C52 C42 1.18(2) 2_666 ?
C52 N1 1.21(4) 2_666 ?
N55 C55 1.53(2) 2_756 ?

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
C11 C1 C2 111.6(4) . . ?
C11 C1 C8 110.2(4) . . ?
C2 C1 C8 108.7(4) . . ?
C11 C1 C10 109.3(4) . . ?
C2 C1 C10 108.2(4) . . ?
C8 C1 C10 108.7(4) . . ?
C1 C2 C3 111.4(4) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C9 C3 C21 113.6(4) . . ?
C9 C3 C4 108.1(4) . . ?
C21 C3 C4 110.2(4) . . ?
C9 C3 C2 107.9(4) . . ?
C21 C3 C2 108.3(4) . . ?
C4 C3 C2 108.6(4) . . ?
C5 C4 C3 111.8(4) . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C31 109.8(4) . . ?
C4 C5 C6 109.3(4) . . ?
C31 C5 C6 109.1(4) . . ?
C4 C5 C10 108.8(4) . . ?
C31 C5 C10 111.7(4) . . ?
C6 C5 C10 108.3(4) . . ?
C5 C6 C7 109.1(4) . . ?
C5 C6 H6A 109.9 . . ?
C7 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C7 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 C9 110.6(4) . . ?
C8 C7 C6 109.3(4) . . ?
C9 C7 C6 109.9(4) . . ?
C8 C7 H7 109.0 . . ?
C9 C7 H7 109.0 . . ?
C6 C7 H7 109.0 . . ?
C7 C8 C1 110.0(4) . . ?
C7 C8 H8A 109.7 . . ?
C1 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C1 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C7 C9 C3 110.4(4) . . ?
C7 C9 H9A 109.6 . . ?
C3 C9 H9A 109.6 . . ?
C7 C9 H9B 109.6 . . ?
C3 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C5 C10 C1 111.3(4) . . ?
C5 C10 H10A 109.4 . . ?
C1 C10 H10A 109.4 . . ?
C5 C10 H10B 109.4 . . ?
C1 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C16 C11 C12 117.2(4) . . ?
C16 C11 C1 122.8(4) . . ?
C12 C11 C1 120.0(4) . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 118.4(5) . . ?
C15 C14 C17 120.6(5) . . ?
C13 C14 C17 120.9(5) . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 121.4(5) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
O1 C17 O2 121.9(5) . . ?
O1 C17 C14 118.9(5) . . ?
O2 C17 C14 119.1(5) . . ?
O1 C17 Cd1 63.7(3) . . ?
O2 C17 Cd1 58.3(3) . . ?
C14 C17 Cd1 171.8(4) . . ?
C22 C21 C26 117.3(5) . . ?
C22 C21 C3 122.2(5) . . ?
C26 C21 C3 120.5(4) . . ?
C21 C22 C23 119.6(6) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 122.3(5) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 117.5(5) . . ?
C23 C24 C27 121.1(5) . 1_456 ?
C25 C24 C27 121.3(6) . 1_456 ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 122.5(5) . . ?
C25 C26 H26 118.7 . . ?
C21 C26 H26 118.7 . . ?
O4 C27 O3 122.4(6) . . ?
O4 C27 C24 119.3(6) . 1_654 ?
O3 C27 C24 118.3(5) . 1_654 ?
O4 C27 Cd1 62.3(3) . . ?
O3 C27 Cd1 60.2(3) . . ?
C24 C27 Cd1 177.6(4) 1_654 . ?
C36 C31 C32 117.6(5) . . ?
C36 C31 C5 123.5(4) . . ?
C32 C31 C5 118.8(4) . . ?
C33 C32 C31 121.1(5) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 118.8(5) . . ?
C33 C34 C37 120.5(5) . . ?
C35 C34 C37 120.7(5) . . ?
C34 C35 C36 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 121.3(5) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
O5 C37 O6 122.0(5) 1_465 1_465 ?
O5 C37 C34 119.7(5) 1_465 . ?
O6 C37 C34 118.3(5) 1_465 . ?
O5 C37 Cd1 63.7(3) 1_465 1_465 ?
O6 C37 Cd1 58.4(3) 1_465 1_465 ?
C34 C37 Cd1 175.5(4) . 1_465 ?
O7 C41 N1A 134(2) . . ?
O7 C41 N1 126(2) . . ?
N1A C41 N1 11(3) . . ?
C52 C42 N1 48.7(18) 2_666 . ?
N1 C42 N1A 6(3) . . ?
C43A C43 N1 85(4) . . ?
C43A C43 N1A 74(3) . . ?
N1 C43 N1A 12(3) . . ?
N1 C43 C51 42.8(19) . 2_666 ?
N53 C53 N53 41.1(17) . 2_765 ?
N53 N53 C53 78(3) 2_765 . ?
N53 N53 C53 61(3) 2_765 2_765 ?
C53 N53 C53 138.9(17) . 2_765 ?
N55 C55 C55 108(3) . 2_756 ?
N55 C55 C56 21.3(19) . . ?
C55 C55 C56 91.4(12) 2_756 . ?
N55 C55 N55 129(2) . 2_756 ?
C55 C55 N55 20.9(7) 2_756 2_756 ?
C56 C55 N55 111.8(10) . 2_756 ?
N55 C55 C56 154(2) . 2_756 ?
C55 C55 C56 48.2(9) 2_756 2_756 ?
C56 C55 C56 139.7(7) . 2_756 ?
N55 C55 C56 28.2(7) 2_756 2_756 ?
N55 C56 C55 13.0(12) . . ?
N55 C56 C55 51.3(11) . 2_756 ?
C55 C56 C55 40.3(7) . 2_756 ?
O10 C59 N2 123.5(14) . . ?
O7 Cd1 O6 116.4(2) . . ?
O7 Cd1 O3 89.0(2) . . ?
O6 Cd1 O3 137.81(19) . . ?
O7 Cd1 O2 99.0(2) . . ?
O6 Cd1 O2 114.40(16) . . ?
O3 Cd1 O2 92.12(17) . . ?
O7 Cd1 O4 144.1(2) . . ?
O6 Cd1 O4 91.99(18) . . ?
O3 Cd1 O4 55.31(16) . . ?
O2 Cd1 O4 87.52(16) . . ?
O7 Cd1 O5 90.2(2) . . ?
O6 Cd1 O5 54.86(15) . . ?
O3 Cd1 O5 94.82(18) . . ?
O2 Cd1 O5 168.59(16) . . ?
O4 Cd1 O5 89.00(18) . . ?
O7 Cd1 O1 79.1(2) . . ?
O6 Cd1 O1 80.05(16) . . ?
O3 Cd1 O1 140.41(16) . . ?
O2 Cd1 O1 53.57(14) . . ?
O4 Cd1 O1 130.00(15) . . ?
O5 Cd1 O1 122.55(16) . . ?
O7 Cd1 C27 117.0(2) . . ?
O6 Cd1 C27 116.0(2) . . ?
O3 Cd1 C27 27.96(17) . . ?
O2 Cd1 C27 89.17(16) . . ?
O4 Cd1 C27 27.36(16) . . ?
O5 Cd1 C27 92.72(18) . . ?
O1 Cd1 C27 142.27(14) . . ?
O7 Cd1 C37 105.5(2) . 1_645 ?
O6 Cd1 C37 27.54(17) . 1_645 ?
O3 Cd1 C37 117.0(2) . 1_645 ?
O2 Cd1 C37 141.66(18) . 1_645 ?
O4 Cd1 C37 89.46(19) . 1_645 ?
O5 Cd1 C37 27.36(17) . 1_645 ?
O1 Cd1 C37 102.61(17) . 1_645 ?
C27 Cd1 C37 104.88(19) . 1_645 ?
O7 Cd1 C17 90.1(2) . . ?
O6 Cd1 C17 96.78(17) . . ?
O3 Cd1 C17 117.40(18) . . ?
O2 Cd1 C17 26.80(17) . . ?
O4 Cd1 C17 108.87(17) . . ?
O5 Cd1 C17 147.78(18) . . ?
O1 Cd1 C17 26.82(16) . . ?
C27 Cd1 C17 115.61(17) . . ?
C37 Cd1 C17 123.35(18) 1_645 . ?
C51 N1 C52 73(3) 2_666 2_666 ?
C51 N1 C43 71(2) 2_666 . ?
C52 N1 C43 132(3) 2_666 . ?
C43 N1 C42A 147(4) . . ?
C43 N1 C43A 30(2) . . ?
C42A N1 C43A 168(4) . . ?
C51 N1 C41 140(4) 2_666 . ?
C52 N1 C41 134(3) 2_666 . ?
C43 N1 C41 94(2) . . ?
C42A N1 C41 96(3) . . ?
C43A N1 C41 96(3) . . ?
C51 N1 C42 114(3) 2_666 . ?
C52 N1 C42 47.0(14) 2_666 . ?
C43 N1 C42 130(4) . . ?
C42A N1 C42 17.0(13) . . ?
C43A N1 C42 155(4) . . ?
C41 N1 C42 103(2) . . ?
C60 N2 C59 131(2) . . ?
C60 N2 C61 108(2) . . ?
C59 N2 C61 120.9(17) . . ?
C17 O1 Cd1 89.4(4) . . ?
C17 O2 Cd1 94.9(4) . . ?
C27 O3 Cd1 91.9(3) . . ?
C27 O4 Cd1 90.4(4) . . ?
C37 O5 Cd1 88.9(3) 1_645 . ?
C37 O6 Cd1 94.0(4) 1_645 . ?
C41 O7 Cd1 118.3(12) . . ?
C43 N1A C43A 32(2) . . ?
C43 N1A C41 98(2) . . ?
C43A N1A C41 106(3) . . ?
C43 N1A C42A 127(3) . . ?
C43A N1A C42A 152(4) . . ?
C41 N1A C42A 92(2) . . ?
C43 N1A C42 113(3) . . ?
C43A N1A C42 139(4) . . ?
C41 N1A C42 97(2) . . ?
C42A N1A C42 14.2(12) . . ?
N1 C42A N1A 9(3) . . ?
C43 C43A N1A 74(4) . . ?
C43 C43A N1 65(3) . . ?
N1A C43A N1 11(3) . . ?
N1 C51 C52 59.4(19) 2_666 . ?
N1 C51 C50 158(3) 2_666 . ?
C52 C51 C50 127.8(11) . . ?
N1 C51 C43 66(2) 2_666 2_666 ?
C52 C51 C43 117.6(11) . 2_666 ?
C50 C51 C43 114.3(12) . 2_666 ?
C42 C52 N1 84(2) 2_666 2_666 ?
C42 C52 C51 126.1(12) 2_666 . ?
N1 C52 C51 48.1(19) 2_666 . ?
C55 N55 C56 146(3) . . ?
C55 N55 C55 51(2) . 2_756 ?
C56 N55 C55 100.5(14) . 2_756 ?

_refine_diff_density_max         1.658
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.160

_shelxl_version_number           2014-3

_shelx_res_file                  
;
TITL m43 in P-1
CELL  0.71073  11.0682  13.5036  14.6691   70.055   79.314   87.896
ZERR     2.00   0.0004   0.0005   0.0005    0.002    0.002    0.002
LATT   1
SFAC  C    H    CD   N    O
UNIT  75 50 2 3 17
MERG   2
OMIT    -1   2   3
OMIT     0   4   0
OMIT     0  -2   3
OMIT     0   0   1
OMIT     0   3   1
OMIT     1  -1   2
OMIT     1   0   0
OMIT     0   1   3
OMIT    -2   0   1
DFIX  1.400 0.04 N1 C42 N1 C43 N1 C41
DFIX  1.400 0.03 N1A C42A N1A C43A N1A C41
DFIX  2.42  0.04 C41 C43 c41 c43a
DFIX  1.300 0.04 O7 C41
FMAP   2
PLAN   20
SIZE     0.100   0.100   0.100
ACTA
BOND   $H
L.S.  16
TEMP    23.00
WGHT    0.133700    4.482100
FVAR       0.15885
C1    1    0.741852    0.558831    0.506643    11.00000    0.03330    0.02202 =
         0.02952   -0.00968   -0.01087    0.00536
C2    1    0.664480    0.494030    0.606379    11.00000    0.03503    0.02304 =
         0.03015   -0.01141   -0.01330    0.00720
AFIX  23
H2A   2    0.716234    0.443603    0.644969    11.00000   -1.20000
H2B   2    0.600023    0.454991    0.595406    11.00000   -1.20000
AFIX   0
C3    1    0.605691    0.565739    0.664914    11.00000    0.03738    0.02499 =
         0.02945   -0.01184   -0.01277    0.00608
C4    1    0.525740    0.646652    0.601698    11.00000    0.03766    0.02417 =
         0.03539   -0.01387   -0.01547    0.00936
AFIX  23
H4A   2    0.459070    0.609780    0.590955    11.00000   -1.20000
H4B   2    0.489871    0.692743    0.637116    11.00000   -1.20000
AFIX   0
C5    1    0.600183    0.712801    0.502315    11.00000    0.03753    0.02261 =
         0.03386   -0.01165   -0.01472    0.00842
C6    1    0.705243    0.772071    0.519332    11.00000    0.04803    0.02379 =
         0.04431   -0.01501   -0.02161    0.00614
AFIX  23
H6A   2    0.671530    0.819776    0.553616    11.00000   -1.20000
H6B   2    0.754220    0.813291    0.456454    11.00000   -1.20000
AFIX   0
C7    1    0.786924    0.691085    0.581715    11.00000    0.04205    0.02730 =
         0.04515   -0.01476   -0.02348    0.00301
AFIX  13
H7    2    0.852896    0.729010    0.593527    11.00000   -1.20000
AFIX   0
C8    1    0.843593    0.619985    0.525253    11.00000    0.03531    0.02675 =
         0.03760   -0.00985   -0.01421    0.00342
AFIX  23
H8A   2    0.897277    0.570849    0.562890    11.00000   -1.20000
H8B   2    0.892582    0.662168    0.462762    11.00000   -1.20000
AFIX   0
C9    1    0.710048    0.626215    0.680680    11.00000    0.04397    0.03003 =
         0.03856   -0.01656   -0.02105    0.00787
AFIX  23
H9A   2    0.675703    0.672536    0.716314    11.00000   -1.20000
H9B   2    0.762016    0.576821    0.720007    11.00000   -1.20000
AFIX   0
C10   1    0.657408    0.638739    0.447014    11.00000    0.03667    0.02091 =
         0.03091   -0.01029   -0.01379    0.00586
AFIX  23
H10A  2    0.704768    0.680215    0.383502    11.00000   -1.20000
H10B  2    0.592352    0.600959    0.435302    11.00000   -1.20000
AFIX   0
C11   1    0.798346    0.488635    0.447916    11.00000    0.03008    0.02485 =
         0.02777   -0.00856   -0.01279    0.00355
C12   1    0.872924    0.533779    0.354722    11.00000    0.03981    0.02512 =
         0.03314   -0.00586   -0.00719    0.00144
AFIX  43
H12   2    0.884920    0.606582    0.328285    11.00000   -1.20000
AFIX   0
C13   1    0.928592    0.472507    0.301745    11.00000    0.03472    0.03629 =
         0.02789   -0.00588   -0.00831    0.00515
AFIX  43
H13   2    0.976684    0.504468    0.239818    11.00000   -1.20000
AFIX   0
C14   1    0.913775    0.362987    0.339800    11.00000    0.03505    0.03527 =
         0.03283   -0.01514   -0.01105    0.00800
C15   1    0.839099    0.317857    0.430464    11.00000    0.04294    0.02335 =
         0.03747   -0.01178   -0.00781    0.00248
AFIX  43
H15   2    0.826515    0.245092    0.456218    11.00000   -1.20000
AFIX   0
C16   1    0.782328    0.379747    0.483921    11.00000    0.03521    0.02877 =
         0.03306   -0.00869   -0.00752    0.00157
AFIX  43
H16   2    0.732600    0.347517    0.545058    11.00000   -1.20000
AFIX   0
C17   1    0.983542    0.294825    0.285922    11.00000    0.03892    0.04682 =
         0.04168   -0.02171   -0.01160    0.00851
C21   1    0.525962    0.496132    0.761309    11.00000    0.04489    0.02740 =
         0.02953   -0.01364   -0.01360    0.01116
C22   1    0.557747    0.478245    0.852444    11.00000    0.06064    0.05287 =
         0.03487   -0.01127   -0.02202    0.00225
AFIX  43
H22   2    0.628826    0.509585    0.856920    11.00000   -1.20000
AFIX   0
C23   1    0.481450    0.412008    0.938710    11.00000    0.07702    0.04898 =
         0.02959   -0.00904   -0.02422    0.00765
AFIX  43
H23   2    0.503589    0.400689    0.999539    11.00000   -1.20000
AFIX   0
C24   1    0.376037    0.363946    0.935727    11.00000    0.05873    0.03142 =
         0.03142   -0.01380   -0.01299    0.01086
C25   1    0.345057    0.382902    0.843744    11.00000    0.05387    0.05194 =
         0.03450   -0.01695   -0.00938   -0.00663
AFIX  43
H25   2    0.273683    0.351981    0.839268    11.00000   -1.20000
AFIX   0
C26   1    0.418274    0.446467    0.759772    11.00000    0.05370    0.05015 =
         0.02908   -0.01481   -0.01353    0.00081
AFIX  43
H26   2    0.395460    0.457024    0.699309    11.00000   -1.20000
AFIX   0
C27   1    1.294547    0.297070    0.028606    11.00000    0.06222    0.03355 =
         0.03442   -0.01484   -0.01070    0.01621
C31   1    0.517246    0.793013    0.443293    11.00000    0.04263    0.01954 =
         0.03640   -0.00947   -0.01455    0.00666
C32   1    0.458109    0.866264    0.483347    11.00000    0.04952    0.02512 =
         0.03953   -0.01432   -0.01708    0.01042
AFIX  43
H32   2    0.470845    0.865714    0.544425    11.00000   -1.20000
AFIX   0
C33   1    0.380629    0.939863    0.433388    11.00000    0.05165    0.02368 =
         0.04579   -0.01444   -0.01859    0.01502
AFIX  43
H33   2    0.342593    0.988067    0.461209    11.00000   -1.20000
AFIX   0
C34   1    0.359712    0.941996    0.343001    11.00000    0.05642    0.02573 =
         0.04816   -0.01201   -0.02606    0.01613
C35   1    0.416458    0.868751    0.303153    11.00000    0.06756    0.03501 =
         0.03975   -0.01382   -0.02595    0.01770
AFIX  43
H35   2    0.402492    0.868851    0.242529    11.00000   -1.20000
AFIX   0
C36   1    0.493989    0.795249    0.353101    11.00000    0.05261    0.02624 =
         0.04089   -0.01442   -0.01941    0.01522
AFIX  43
H36   2    0.530957    0.746621    0.325369    11.00000   -1.20000
AFIX   0
C37   1    0.278449    1.023334    0.288022    11.00000    0.06783    0.03462 =
         0.04544   -0.00953   -0.02843    0.01956
C41   1    0.868989    0.156715    0.156660    10.50000    0.11735
C42   1    0.769892    0.034954    0.320598    10.25000    0.01228
C43   1    0.726498    0.240269    0.221234    10.25000    0.02398
C53   1    0.891189    0.488204    0.031299    10.50000    0.04645
N53   4    0.990776    0.533108    0.000282    10.25000    0.05410
C55   1    0.951482    0.001577    0.483874    10.75000    0.05787
C56   1    0.994611   -0.075369    0.438892    10.75000    0.07140
C59   1    1.027318    0.741648    0.106437    10.50000    0.05515
C60   1    1.145196    0.759038    0.215738    10.50000    0.13796
C61   1    0.975182    0.859453    0.206492    10.50000    0.13519
CD1   3    1.140360    0.181756    0.192521    11.00000    0.05977    0.02603 =
         0.03089   -0.00686   -0.01360    0.01604
N1    4    0.743046    0.134086    0.229583    10.25000   10.15000
N2    4    1.058103    0.779423    0.170168    10.50000    0.06998
O1    5    0.981004    0.197897    0.328277    11.00000    0.06721    0.03874 =
         0.04109   -0.01612   -0.01314    0.02171
O2    5    1.046843    0.337758    0.202561    11.00000    0.06840    0.04728 =
         0.04525   -0.02151    0.00872    0.00243
O3    5    1.198642    0.254783    0.021300    11.00000    0.08054    0.06468 =
         0.03097   -0.00858   -0.01095   -0.01322
O4    5    1.323474    0.284932    0.109138    11.00000    0.06992    0.05838 =
         0.03324   -0.01400   -0.01884    0.01244
O5    5    1.258887    0.023235    0.206890    11.00000    0.10820    0.04104 =
         0.06140   -0.01956   -0.05081    0.03563
O6    5    1.230750    0.089219    0.326510    11.00000    0.09735    0.04645 =
         0.06050   -0.02467   -0.04177    0.04316
O7    5    0.974954    0.100297    0.170878    11.00000    0.11844    0.08004 =
         0.08950   -0.03578   -0.03162   -0.01638
O10   5    1.078237    0.671847    0.085572    10.50000    0.07631
PART    1
N1A   4    0.741615    0.140651    0.208275    10.25000   10.10000
C42A  1    0.771569    0.029267    0.290153    10.25000   10.05000
C43A  1    0.687591    0.241559    0.181461    10.25000    0.12671
O12   5    0.233351    1.090527   -0.066607    10.50000    0.23756
PART    2
C50   1    0.462745    0.821062    0.807724    10.50000    0.06316
C51   1    0.350092    0.849297    0.769275    10.50000    0.02693
C52   1    0.315487    0.945616    0.719110    10.50000    0.03855
O11   5    0.415357    0.972653   -0.016010    10.50000    0.28224
N55   4    0.949804   -0.033647    0.470655    10.25000    0.01968
HKLF    4  1.0  1.00  0.00  0.00  0.00  1.00  0.00  0.00  0.00  1.00

REM  m43 in P-1
REM R1 =  0.0713 for    6559 Fo > 4sig(Fo)  and  0.0910 for all    8372 data
REM    437 parameters refined using      9 restraints

END

WGHT      0.1338      4.4817

REM Highest difference peak  1.658,  deepest hole -0.959,  1-sigma level  0.160
Q1    1   1.1051  0.1671  0.1536  11.00000  0.05    1.66
Q2    1   0.8764  0.4633  0.0019  11.00000  0.05    1.46
Q3    1   1.1420  0.7739  0.1435  11.00000  0.05    1.38
Q4    1   1.1100  0.7942  0.2431  11.00000  0.05    1.26
Q5    1   1.1060  0.7844  0.0022  11.00000  0.05    1.22
Q6    1   0.7573  0.0533  0.3347  11.00000  0.05    1.14
Q7    1   0.9497  0.4997  0.0401  11.00000  0.05    1.14
Q8    1   0.3587  0.8198  0.7658  11.00000  0.05    1.12
Q9    1   0.8203  0.8271  0.2550  11.00000  0.05    1.10
Q10   1   0.2836  0.9242  0.6929  11.00000  0.05    1.08
Q11   1   0.4682  0.8956  0.0040  11.00000  0.05    1.08
Q12   1   1.2030  0.2205  0.2241  11.00000  0.05    1.04
Q13   1   0.5401  0.9625 -0.0375  11.00000  0.05    0.96
Q14   1   0.3485  0.8679  0.7982  11.00000  0.05    0.95
Q15   1   0.3118  0.9600  0.7453  11.00000  0.05    0.93
Q16   1   0.7484  0.2281  0.1972  11.00000  0.05    0.91
Q17   1   1.0137  0.5628 -0.0261  11.00000  0.05    0.89
Q18   1   0.1591  0.9419 -0.0475  11.00000  0.05    0.88
Q19   1   0.3203  0.9629 -0.0163  11.00000  0.05    0.87
Q20   1   0.2952  0.9941 -0.0199  11.00000  0.05    0.87
;
_shelx_res_checksum              78455

# start Validation Reply Form
_vrf_PLAT043_shelx               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      21.23 Check 
RESPONSE:  ?In a few cases the constituting atoms of the disordered DMF
guests were modelled by carbon atoms. The supposed molecular occupancy 
factors were kept equal for all constituent atoms, hence the modelling 
was slightly excessive. However it reflects the distribution of electronic 
density well and should be kept as is.   
;
_vrf_PLAT220_shelx               
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: some of the atoms belonging to the guest solvent molecules or to the 
heavily disordered coordinated DMF molecules has high Ueq(max), which causes
the observance of the suspiciously large value. The atoms consituting the 
framework of the coordination polymer, with the exception of the coordinated
DMF molecule, are consistent with the given condition.
;
_vrf_PLAT780_shelx               
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do ! 
RESPONSE: The guest solvent molecules in this solvate do not participate
in a fully connected network. The coordination bonded polymer is given 
as a connected set.
;
_exptl_crystal_recrystallization_method 
'Low-temperature solvothermal crystallization from DMF'
####################################################################### 
# 
# 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_MnL4
_database_code_depnum_ccdc_archive 'CCDC 1509200'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
'catena-[ bis(dimethylammonium) μ₈-(((adamantane-1,3,5,7-tetrayl)--tetra-(phen-4-yl))-tetracarboxylato)-manganese(II)]solvate with dimethylformamide and water'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C38 H28 O8, Mn # after SQUEEZE# Or# C38 H28 O8 4-, Mn 2+, 2(N C2 H8 +), 3(C3 H7 N O), 4(H2 O) #as determined by TGA + elemental analysis and in  # accordance with the electroneutrality of the compound'
_chemical_formula_sum            'C38 H28 Mn O8' # after SQUEEZE
_chemical_formula_weight         667.54

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'

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

_cell_length_a                   17.335(3)
_cell_length_b                   17.748(2)
_cell_length_c                   19.551(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6014.9(14)
_cell_formula_units_Z            4

_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8743
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      23.64


_exptl_crystal_description       rod
_exptl_crystal_colour            'translucent pale pink'
_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.737
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.248
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30564
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.550
_diffrn_reflns_theta_max         25.769
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             2982
_reflns_number_gt                1341
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 3.0 (Crystal Impact, 2012)'
_computing_publication_material  'WinGX suite (Farrugia, 2012)'

_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1937P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2982
_refine_ls_number_parameters     142
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0997
_refine_ls_wR_factor_ref         0.3047
_refine_ls_wR_factor_gt          0.2883
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5000 -0.1790(3) -0.0966(3) 0.0649(13) Uani 1 2 d S T P . .
C2 C 0.5724(2) -0.18070(18) -0.04969(18) 0.0658(10) Uani 1 1 d . . . . .
H2A H 0.6184 -0.1796 -0.0779 0.079 Uiso 1 1 calc R U . . .
H2B H 0.5727 -0.1359 -0.0213 0.079 Uiso 1 1 calc R U . . .
C3 C 0.5749(3) -0.2500 -0.0040(3) 0.0691(13) Uani 1 2 d S T P . .
C4 C 0.5000 -0.2500 -0.1381(3) 0.0520(14) Uani 1 4 d S T P . .
H4A H 0.5451 -0.2500 -0.1674 0.062 Uiso 0.5 2 calc R U P . .
H4B H 0.4549 -0.2500 -0.1674 0.062 Uiso 0.5 2 calc R U P . .
C5 C 0.5000 -0.2500 0.0425(4) 0.081(2) Uani 1 4 d S T P . .
H5A H 0.5000 -0.2943 0.0716 0.097 Uiso 0.5 2 calc R U P . .
H5B H 0.5000 -0.2057 0.0716 0.097 Uiso 0.5 2 calc R U P . .
C11 C 0.5000 -0.1064(2) -0.1386(2) 0.0611(12) Uani 1 2 d S T P . .
C12 C 0.5000 -0.0368(3) -0.1066(3) 0.0898(17) Uani 1 2 d S TU P . .
H12A H 0.5000 -0.0362 -0.0590 0.108 Uiso 1 2 calc R U P . .
C13 C 0.5000 0.0282(3) -0.1382(4) 0.0967(19) Uani 1 2 d S TU P . .
H13A H 0.5000 0.0733 -0.1139 0.116 Uiso 1 2 calc R U P . .
C14 C 0.5000 0.0276(3) -0.2145(3) 0.0812(17) Uani 1 2 d S TU P . .
C15 C 0.5000 -0.0383(3) -0.2460(4) 0.0956(18) Uani 1 2 d S TU P . .
H15A H 0.5000 -0.0402 -0.2935 0.115 Uiso 1 2 calc R U P . .
C16 C 0.5000 -0.1055(3) -0.2081(3) 0.0784(15) Uani 1 2 d S T P . .
H16A H 0.5000 -0.1512 -0.2314 0.094 Uiso 1 2 calc R U P . .
C17 C 0.5000 0.0985(4) -0.2466(7) 0.126(3) Uani 1 2 d S TU P . .
C21 C 0.6478(3) -0.2500 0.0362(3) 0.0793(16) Uani 1 2 d S T P . .
C22 C 0.6498(4) -0.2500 0.1045(3) 0.105(2) Uani 1 2 d S TU P . .
H22A H 0.6023 -0.2500 0.1265 0.126 Uiso 1 2 calc R U P . .
C23 C 0.7152(7) -0.2500 0.1472(6) 0.147(3) Uani 1 2 d S TU P . .
H23A H 0.7120 -0.2500 0.1947 0.176 Uiso 1 2 calc R U P . .
C24 C 0.7791(7) -0.2500 0.1149(5) 0.143(3) Uani 1 2 d S TU P . .
C25 C 0.7842(5) -0.2500 0.0365(5) 0.145(3) Uani 1 2 d S TU P . .
H25A H 0.8313 -0.2500 0.0137 0.174 Uiso 1 2 calc R U P . .
C26 C 0.7161(3) -0.2500 0.0024(4) 0.109(2) Uani 1 2 d S T P . .
H26A H 0.7163 -0.2500 -0.0452 0.131 Uiso 1 2 calc R U P . .
C27 C 0.3548(10) 0.2500 -0.3448(9) 0.196(6) Uani 1 2 d DS TU P . .
O1 O 0.5000 0.1608(3) -0.2158(3) 0.1242(19) Uani 1 2 d S TU P . .
O2 O 0.5000 0.0990(3) -0.3123(4) 0.136(2) Uani 1 2 d S T P . .
O3 O 0.4065(4) 0.2500 -0.3691(5) 0.145(2) Uani 1 2 d DS TU P . .
O4 O 0.3599(6) 0.2500 -0.2807(5) 0.234(5) Uani 1 2 d S T P . .
Mn01 Mn 0.5000 0.2500 -0.28567(5) 0.0895(6) Uani 1 4 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.071(3) 0.062(3) 0.062(3) -0.026(2) 0.000 0.000
C2 0.064(2) 0.069(2) 0.064(2) -0.0146(16) -0.0004(16) 0.0020(15)
C3 0.064(3) 0.072(3) 0.071(3) 0.000 0.001(2) 0.000
C4 0.056(3) 0.048(3) 0.053(3) 0.000 0.000 0.000
C5 0.107(6) 0.089(6) 0.045(4) 0.000 0.000 0.000
C11 0.076(3) 0.041(3) 0.066(3) -0.018(2) 0.000 0.000
C12 0.104(4) 0.073(4) 0.092(4) 0.000(3) 0.000 0.000
C13 0.114(5) 0.052(4) 0.124(6) -0.019(3) 0.000 0.000
C14 0.073(3) 0.034(3) 0.137(5) 0.003(3) 0.000 0.000
C15 0.128(5) 0.056(4) 0.103(4) -0.006(3) 0.000 0.000
C16 0.124(4) 0.041(3) 0.070(3) 0.007(2) 0.000 0.000
C17 0.119(5) 0.064(5) 0.194(9) 0.014(6) 0.000 0.000
C21 0.079(4) 0.074(4) 0.085(4) 0.000 -0.036(3) 0.000
C22 0.141(6) 0.085(4) 0.088(4) 0.000 -0.064(4) 0.000
C23 0.165(7) 0.133(6) 0.141(7) 0.000 -0.045(6) 0.000
C24 0.173(7) 0.121(6) 0.134(7) 0.000 -0.103(6) 0.000
C25 0.131(7) 0.136(7) 0.167(9) 0.000 -0.013(6) 0.000
C26 0.064(4) 0.168(7) 0.095(5) 0.000 -0.035(4) 0.000
C27 0.213(11) 0.170(9) 0.205(11) 0.000 0.016(10) 0.000
O1 0.096(3) 0.047(3) 0.230(6) 0.019(3) 0.000 0.000
O2 0.159(5) 0.062(3) 0.187(6) 0.047(3) 0.000 0.000
O3 0.113(4) 0.103(4) 0.220(7) 0.000 -0.031(4) 0.000
O4 0.237(9) 0.279(12) 0.185(8) 0.000 -0.094(8) 0.000
Mn01 0.0937(10) 0.1227(12) 0.0521(8) 0.000 0.000 0.000

_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
C1 C4 1.498(5) . ?
C1 C11 1.528(7) . ?
C1 C2 1.555(5) 11_655 ?
C1 C2 1.555(5) . ?
C2 C3 1.520(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C21 1.488(7) . ?
C3 C2 1.520(5) 12 ?
C3 C5 1.586(6) . ?
C4 C1 1.498(5) 2_645 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C3 1.586(6) 2_645 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C11 C16 1.358(7) . ?
C11 C12 1.384(7) . ?
C12 C13 1.309(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.493(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.321(8) . ?
C14 C17 1.407(10) . ?
C15 C16 1.404(8) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 O1 1.259(10) . ?
C17 O2 1.284(12) . ?
C21 C22 1.336(9) . ?
C21 C26 1.357(8) . ?
C22 C23 1.407(11) . ?
C22 H22A 0.9300 . ?
C23 C24 1.276(14) . ?
C23 H23A 0.9300 . ?
C24 C27 1.530(17) 5_545 ?
C24 C25 1.536(14) . ?
C25 C26 1.356(10) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 O3 1.014(14) . ?
C27 O4 1.255(16) . ?
C27 C24 1.530(17) 5_454 ?
O1 Mn01 2.091(5) . ?
O3 Mn01 2.299(7) . ?
O4 Mn01 2.431(11) . ?
Mn01 O1 2.091(5) 2_655 ?
Mn01 O3 2.299(7) 2_655 ?
Mn01 O4 2.431(11) 2_655 ?

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
C4 C1 C11 114.8(4) . . ?
C4 C1 C2 107.6(2) . 11_655 ?
C11 C1 C2 109.5(2) . 11_655 ?
C4 C1 C2 107.6(2) . . ?
C11 C1 C2 109.5(2) . . ?
C2 C1 C2 107.6(4) 11_655 . ?
C3 C2 C1 112.6(3) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C21 C3 C2 109.5(3) . 12 ?
C21 C3 C2 109.5(3) . . ?
C2 C3 C2 108.0(4) 12 . ?
C21 C3 C5 113.1(4) . . ?
C2 C3 C5 108.3(3) 12 . ?
C2 C3 C5 108.3(3) . . ?
C1 C4 C1 114.5(5) . 2_645 ?
C1 C4 H4A 108.6 . . ?
C1 C4 H4A 108.6 2_645 . ?
C1 C4 H4B 108.6 . . ?
C1 C4 H4B 108.6 2_645 . ?
H4A C4 H4B 107.6 . . ?
C3 C5 C3 110.0(5) 2_645 . ?
C3 C5 H5A 109.7 2_645 . ?
C3 C5 H5A 109.7 . . ?
C3 C5 H5B 109.7 2_645 . ?
C3 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C16 C11 C12 116.2(5) . . ?
C16 C11 C1 123.1(4) . . ?
C12 C11 C1 120.7(4) . . ?
C13 C12 C11 125.0(6) . . ?
C13 C12 H12A 117.5 . . ?
C11 C12 H12A 117.5 . . ?
C12 C13 C14 117.7(5) . . ?
C12 C13 H13A 121.1 . . ?
C14 C13 H13A 121.1 . . ?
C15 C14 C17 125.8(8) . . ?
C15 C14 C13 118.2(5) . . ?
C17 C14 C13 116.0(7) . . ?
C14 C15 C16 120.4(6) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C11 C16 C15 122.5(5) . . ?
C11 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
O1 C17 O2 118.2(8) . . ?
O1 C17 C14 125.0(11) . . ?
O2 C17 C14 116.9(8) . . ?
C22 C21 C26 117.6(5) . . ?
C22 C21 C3 123.4(6) . . ?
C26 C21 C3 118.9(5) . . ?
C21 C22 C23 127.9(8) . . ?
C21 C22 H22A 116.0 . . ?
C23 C22 H22A 116.0 . . ?
C24 C23 C22 113.9(10) . . ?
C24 C23 H23A 123.0 . . ?
C22 C23 H23A 123.0 . . ?
C23 C24 C27 119.4(11) . 5_545 ?
C23 C24 C25 122.9(8) . . ?
C27 C24 C25 117.7(12) 5_545 . ?
C26 C25 C24 116.2(8) . . ?
C26 C25 H25A 121.9 . . ?
C24 C25 H25A 121.9 . . ?
C25 C26 C21 121.4(7) . . ?
C25 C26 H26A 119.3 . . ?
C21 C26 H26A 119.3 . . ?
O3 C27 O4 113.9(18) . . ?
O3 C27 C24 121.1(17) . 5_454 ?
O4 C27 C24 125.0(15) . 5_454 ?
C17 O1 Mn01 110.7(7) . . ?
C27 O3 Mn01 106.9(13) . . ?
C27 O4 Mn01 91.7(11) . . ?
O1 Mn01 O1 98.4(3) . 2_655 ?
O1 Mn01 O3 117.60(15) . . ?
O1 Mn01 O3 117.60(15) 2_655 . ?
O1 Mn01 O3 117.60(15) . 2_655 ?
O1 Mn01 O3 117.60(15) 2_655 2_655 ?
O3 Mn01 O3 89.6(4) . 2_655 ?
O1 Mn01 O4 88.51(15) . 2_655 ?
O1 Mn01 O4 88.51(15) 2_655 2_655 ?
O3 Mn01 O4 137.1(3) . 2_655 ?
O3 Mn01 O4 47.5(3) 2_655 2_655 ?
O1 Mn01 O4 88.51(15) . . ?
O1 Mn01 O4 88.51(15) 2_655 . ?
O3 Mn01 O4 47.5(3) . . ?
O3 Mn01 O4 137.1(3) 2_655 . ?
O4 Mn01 O4 175.4(5) 2_655 . ?

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
C4 C1 C2 C3 -56.9(4) . . . . ?
C11 C1 C2 C3 177.7(3) . . . . ?
C2 C1 C2 C3 58.8(4) 11_655 . . . ?
C1 C2 C3 C21 176.7(3) . . . . ?
C1 C2 C3 C2 57.4(4) . . . 12 ?
C1 C2 C3 C5 -59.6(4) . . . . ?
C11 C1 C4 C1 180.000(0) . . . 2_645 ?
C2 C1 C4 C1 -57.9(3) 11_655 . . 2_645 ?
C2 C1 C4 C1 57.9(3) . . . 2_645 ?
C21 C3 C5 C3 180.0 . . . 2_645 ?
C2 C3 C5 C3 -58.4(3) 12 . . 2_645 ?
C2 C3 C5 C3 58.4(3) . . . 2_645 ?
C4 C1 C11 C16 0.000(1) . . . . ?
C2 C1 C11 C16 -121.1(2) 11_655 . . . ?
C2 C1 C11 C16 121.1(2) . . . . ?
C4 C1 C11 C12 180.000(0) . . . . ?
C2 C1 C11 C12 58.9(2) 11_655 . . . ?
C2 C1 C11 C12 -58.9(2) . . . . ?
C16 C11 C12 C13 0.000(0) . . . . ?
C1 C11 C12 C13 180.000(0) . . . . ?
C11 C12 C13 C14 0.000(0) . . . . ?
C12 C13 C14 C15 0.000(1) . . . . ?
C12 C13 C14 C17 180.000(1) . . . . ?
C17 C14 C15 C16 180.000(0) . . . . ?
C13 C14 C15 C16 0.000(1) . . . . ?
C12 C11 C16 C15 0.000(1) . . . . ?
C1 C11 C16 C15 180.000(1) . . . . ?
C14 C15 C16 C11 0.000(1) . . . . ?
C15 C14 C17 O1 180.000(0) . . . . ?
C13 C14 C17 O1 0.000(1) . . . . ?
C15 C14 C17 O2 0.000(1) . . . . ?
C13 C14 C17 O2 180.000(1) . . . . ?
C2 C3 C21 C22 -120.8(3) 12 . . . ?
C2 C3 C21 C22 120.8(3) . . . . ?
C5 C3 C21 C22 0.000(0) . . . . ?
C2 C3 C21 C26 59.2(3) 12 . . . ?
C2 C3 C21 C26 -59.2(3) . . . . ?
C5 C3 C21 C26 180.0 . . . . ?
C26 C21 C22 C23 0.000(0) . . . . ?
C3 C21 C22 C23 180.000(0) . . . . ?
C21 C22 C23 C24 0.000(0) . . . . ?
C22 C23 C24 C27 180.000(1) . . . 5_545 ?
C22 C23 C24 C25 0.000(0) . . . . ?
C23 C24 C25 C26 0.000(0) . . . . ?
C27 C24 C25 C26 180.000(0) 5_545 . . . ?
C24 C25 C26 C21 0.000(0) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C3 C21 C26 C25 180.0 . . . . ?
O2 C17 O1 Mn01 0.000(1) . . . . ?
C14 C17 O1 Mn01 180.000(1) . . . . ?
O4 C27 O3 Mn01 0.000(2) . . . . ?
C24 C27 O3 Mn01 180.000(1) 5_454 . . . ?
O3 C27 O4 Mn01 0.000(2) . . . . ?
C24 C27 O4 Mn01 180.000(2) 5_454 . . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.060

_shelxl_version_number           2014-3

_shelx_res_file                  
;
TITL MnL4 run in space group I m m a
CELL  0.71073  17.3350  17.7478  19.5507   90.000   90.000   90.000
ZERR     4.00   0.0025   0.0024   0.0025    0.000    0.000    0.000
LATT   2
SYMM  - X, 1/2 - Y,   Z
SYMM    X, - Y, - Z
SYMM  - X, 1/2 + Y, - Z
SFAC  C    H    O    MN
UNIT  152 112 32 4
MERG   2
OMIT     1   8   5
OMIT     4   9   5
ABIN
BIND  C4 C1_$1
BIND  C5 C3_$1
ISOR 0.014 c27 c24 c23 O1 O3
SIMU C22 C23 C24 c25 c27
SIMU c12 c13 c14 c15 c17
DFIX 1.4 0.04 C27 C24_$2
DFIX 1.2 0.04 C27 O3
EQIV $1 1-x, -0.5-y, z
EQIV $2 -0.5+x, 0.5+y, -0.5+z
FMAP   2
PLAN   25
ACTA
BOND   $H
CONF
L.S.   5    0   20
TEMP    25.00
WGHT    0.193700
FVAR       0.09925
C1    1    0.500000   -0.179011   -0.096625    10.50000    0.07053    0.06220 =
         0.06205   -0.02640    0.00000    0.00000
C2    1    0.572407   -0.180699   -0.049685    11.00000    0.06407    0.06912 =
         0.06409   -0.01458   -0.00039    0.00203
AFIX  23
H2A   2    0.618383   -0.179635   -0.077949    11.00000   -1.20000
H2B   2    0.572706   -0.135906   -0.021258    11.00000   -1.20000
AFIX   0
C3    1    0.574919   -0.250000   -0.004044    10.50000    0.06389    0.07234 =
         0.07113    0.00000    0.00142    0.00000
C4    1    0.500000   -0.250000   -0.138058    10.25000    0.05553    0.04779 =
         0.05279    0.00000    0.00000    0.00000
AFIX  23
H4A   2    0.545149   -0.250000   -0.167367    10.25000   -1.20000
H4B   2    0.454851   -0.250000   -0.167367    10.25000   -1.20000
AFIX   0
C5    1    0.500000   -0.250000    0.042476    10.25000    0.10737    0.08936 =
         0.04526    0.00000    0.00000    0.00000
AFIX  23
H5A   2    0.500000   -0.294263    0.071580    10.25000   -1.20000
H5B   2    0.500000   -0.205737    0.071580    10.25000   -1.20000
AFIX   0
C11   1    0.500000   -0.106384   -0.138572    10.50000    0.07606    0.04114 =
         0.06604   -0.01844    0.00000    0.00000
C12   1    0.500000   -0.036790   -0.106597    10.50000    0.10445    0.07260 =
         0.09221   -0.00020    0.00000    0.00000
AFIX  43
H12A  2    0.500000   -0.036185   -0.059031    10.50000   -1.20000
AFIX   0
C13   1    0.500000    0.028210   -0.138193    10.50000    0.11442    0.05200 =
         0.12379   -0.01897    0.00000    0.00000
AFIX  43
H13A  2    0.500000    0.073269   -0.113910    10.50000   -1.20000
AFIX   0
C14   1    0.500000    0.027564   -0.214532    10.50000    0.07251    0.03433 =
         0.13689    0.00270    0.00000    0.00000
C15   1    0.500000   -0.038339   -0.245977    10.50000    0.12791    0.05596 =
         0.10292   -0.00593    0.00000    0.00000
AFIX  43
H15A  2    0.500000   -0.040236   -0.293515    10.50000   -1.20000
AFIX   0
C16   1    0.500000   -0.105520   -0.208051    10.50000    0.12360    0.04109 =
         0.07043    0.00725    0.00000    0.00000
AFIX  43
H16A  2    0.500000   -0.151179   -0.231392    10.50000   -1.20000
AFIX   0
C17   1    0.500000    0.098507   -0.246613    10.50000    0.11888    0.06426 =
         0.19449    0.01440    0.00000    0.00000
C21   1    0.647783   -0.250000    0.036185    10.50000    0.07871    0.07400 =
         0.08511    0.00000   -0.03637    0.00000
C22   1    0.649844   -0.250000    0.104491    10.50000    0.14106    0.08495 =
         0.08844    0.00000   -0.06417    0.00000
AFIX  43
H22A  2    0.602282   -0.250000    0.126498    10.50000   -1.20000
AFIX   0
C23   1    0.715168   -0.250000    0.147218    10.50000    0.16548    0.13340 =
         0.14078    0.00000   -0.04497    0.00000
AFIX  43
H23A  2    0.711997   -0.250000    0.194704    10.50000   -1.20000
AFIX   0
C24   1    0.779129   -0.250000    0.114950    10.50000    0.17340    0.12067 =
         0.13371    0.00000   -0.10322    0.00000
C25   1    0.784217   -0.250000    0.036513    10.50000    0.13059    0.13581 =
         0.16740    0.00000   -0.01257    0.00000
AFIX  43
H25A  2    0.831313   -0.250000    0.013730    10.50000   -1.20000
AFIX   0
C26   1    0.716133   -0.250000    0.002392    10.50000    0.06350    0.16759 =
         0.09536    0.00000   -0.03534    0.00000
AFIX  43
H26A  2    0.716288   -0.250000   -0.045177    10.50000   -1.20000
AFIX   0
C27   1    0.354831    0.250000   -0.344788    10.50000    0.21299    0.16987 =
         0.20539    0.00000    0.01566    0.00000
O1    3    0.500000    0.160809   -0.215823    10.50000    0.09562    0.04724 =
         0.22983    0.01936    0.00000    0.00000
O2    3    0.500000    0.099016   -0.312307    10.50000    0.15876    0.06239 =
         0.18725    0.04711    0.00000    0.00000
O3    3    0.406506    0.250000   -0.369088    10.50000    0.11309    0.10310 =
         0.21996    0.00000   -0.03083    0.00000
O4    3    0.359892    0.250000   -0.280728    10.50000    0.23705    0.27868 =
         0.18507    0.00000   -0.09379    0.00000
MN01  4    0.500000    0.250000   -0.285672    10.25000    0.09370    0.12269 =
         0.05213    0.00000    0.00000    0.00000
HKLF    4

REM  MnL4 run in space group I m m a
REM R1 =  0.0997 for    1341 Fo > 4sig(Fo)  and  0.1334 for all    2982 data
REM    142 parameters refined using     74 restraints

END

WGHT      0.1937      0.0000

REM Highest difference peak  0.491,  deepest hole -0.375,  1-sigma level  0.060
Q1    1   0.4369  0.2839 -0.4204  11.00000  0.05    0.49
Q2    1   0.8248 -0.2500  0.0892  10.50000  0.05    0.36
Q3    1   0.4038  0.2500 -0.3160  10.50000  0.05    0.34
Q4    1   0.7552 -0.2500  0.1982  10.50000  0.05    0.31
Q5    1   0.7529 -0.2500  0.1264  10.50000  0.05    0.29
Q6    1   0.5000  0.2500 -0.2194  10.25000  0.05    0.26
Q7    1   0.7750 -0.2500  0.0619  10.50000  0.05    0.24
Q8    1   0.5529  0.1224 -0.1422  11.00000  0.05    0.22
Q9    1   0.3927  0.2500 -0.3849  10.50000  0.05    0.21
Q10   1   0.5000  0.1124 -0.0770  10.50000  0.05    0.21
Q11   1   0.4167  0.2500 -0.2485  10.50000  0.05    0.21
Q12   1   0.6742 -0.2500  0.1537  10.50000  0.05    0.20
Q13   1   0.5656 -0.0458 -0.2279  11.00000  0.05    0.20
Q14   1   0.5000 -0.1797 -0.2383  10.50000  0.05    0.19
Q15   1   0.5536  0.0510 -0.0975  11.00000  0.05    0.19
Q16   1   0.7099 -0.2500  0.0371  10.50000  0.05    0.19
Q17   1   0.5407 -0.0122 -0.2134  11.00000  0.05    0.19
Q18   1   0.5657 -0.1433 -0.2089  11.00000  0.05    0.18
Q19   1   0.5705 -0.1932 -0.0915  11.00000  0.05    0.18
Q20   1   0.5000  0.0294 -0.2748  10.50000  0.05    0.17
Q21   1   0.5126 -0.1503  0.0132  11.00000  0.05    0.17
Q22   1   0.5000 -0.2500 -0.0383  10.25000  0.05    0.16
Q23   1   0.5000 -0.0792 -0.2372  10.50000  0.05    0.16
Q24   1   0.5213  0.1409 -0.2878  11.00000  0.05    0.16
Q25   1   0.5966 -0.1239 -0.1128  11.00000  0.05    0.15
;
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   10    6   20      2.38      0.00
    1    7   20     -0.04      0.00
    3    7   20     -1.53      0.00
    5    7   20     -0.95      0.00
    7    7   20     -1.70      0.00
    9    7   20      1.21      0.00
    0    8   20     -2.56      0.00
    2    8   20      0.73      0.00
    4    8   20     -0.63      0.00
    6    8   20      0.23      0.00
    8    8   20      1.11      0.00
    1    9   20     -2.18      0.00
    3    9   20      0.12      0.00
    5    9   20      0.10      0.00
    7    9   20      1.94      0.00
    0   10   20     -2.11      0.00
    2   10   20      2.01      0.00
    4   10   20      0.32      0.00
    6   10   20     -1.31      0.00
    1   11   20      1.21      0.00
    3   11   20      0.26      0.00
    1    0   21     -2.57      0.00
    3    0   21     -0.70      0.00
    5    0   21     -0.53      0.00
    7    0   21      0.04      0.00
    9    0   21     -0.48      0.00
    0    1   21     -1.29      0.00
    2    1   21      1.08      0.00
    4    1   21     -1.37      0.00
    6    1   21      0.55      0.00
    8    1   21      0.90      0.00
    1    2   21      1.24      0.00
    3    2   21      1.13      0.00
    5    2   21     -0.25      0.00
    7    2   21      0.56      0.00
    9    2   21     -1.96      0.00
    0    3   21     -1.21      0.00
    2    3   21     -2.28      0.00
    4    3   21     -0.86      0.00
    6    3   21     -1.20      0.00
    8    3   21     -0.18      0.00
    1    4   21      1.08      0.00
    3    4   21     -0.80      0.00
    5    4   21     -0.18      0.00
    7    4   21      0.83      0.00
    9    4   21      0.96      0.00
    0    5   21      1.38      0.00
    2    5   21      0.45      0.00
    4    5   21      0.17      0.00
    6    5   21     -0.12      0.00
    8    5   21     -1.12      0.00
    1    6   21      0.42      0.00
    3    6   21     -0.06      0.00
    5    6   21      0.49      0.00
    7    6   21     -1.37      0.00
    0    7   21     -1.21      0.00
    2    7   21     -0.83      0.00
    4    7   21     -1.81      0.00
    6    7   21     -0.29      0.00
    1    8   21     -0.93      0.00
    3    8   21     -0.76      0.00
    5    8   21      1.10      0.00
    0    9   21     -1.71      0.00
    2    9   21     -1.31      0.00
    4    9   21      0.81      0.00
    1   10   21      1.62      0.00
    0    0   22     -0.37      0.00
    2    0   22     -0.87      0.00
    4    0   22     -0.79      0.00
    6    0   22      1.70      0.00
    8    0   22     -1.65      0.00
    1    1   22     -0.14      0.00
    3    1   22     -0.04      0.00
    5    1   22     -0.52      0.00
    7    1   22      0.54      0.00
    0    2   22      1.87      0.00
    2    2   22      0.07      0.00
    4    2   22     -0.20      0.00
    6    2   22      0.83      0.00
    1    3   22     -1.92      0.00
    3    3   22     -0.39      0.00
    5    3   22     -0.17      0.00
    7    3   22     -2.24      0.00
    0    4   22      0.24      0.00
    2    4   22      2.19      0.00
    4    4   22     -3.21      0.00
    6    4   22      2.48      0.00
    1    5   22      0.21      0.00
    3    5   22      1.27      0.00
    5    5   22      0.55      0.00
    0    6   22      0.38      0.00
    2    6   22      1.43      0.00
    4    6   22     -1.64      0.00
    1    7   22     -1.22      0.00
    3    7   22     -0.64      0.00
    0    8   22     -0.76      0.00
    2    8   22     -0.40      0.00
    1    0   23      0.08      0.00
    3    0   23     -0.60      0.00
    5    0   23     -0.67      0.00
    0    1   23     -1.14      0.00
    2    1   23     -0.65      0.00
    4    1   23      0.83      0.00
    1    2   23      0.10      0.00
    3    2   23      0.43      0.00
    5    2   23     -0.18      0.00
    0    3   23     -1.96      0.00
    2    3   23     -0.23      0.00
    4    3   23      0.28      0.00
    1    4   23     -0.46      0.00
    3    4   23     -0.16      0.00
    0    5   23     -0.21      0.00
    2    5   23     -0.24      0.00
    2    0    0    -91.74      0.00
    4    0    0     30.51      0.00
    8    0    0     34.05      0.00
   10    0    0     -0.44      0.00
   12    0    0     -5.62      0.00
    0    4    0     29.38      0.00
    6    4    0      7.58      0.00
    2    6    0     -0.11      0.00
    4    6    0      1.70      0.00
    8    6    0     -7.55      0.00
   10    6    0     -4.59      0.00
    0   10    0    -17.35      0.00
    4   10    0     -7.67      0.00
    2   12    0      8.21      0.00
    6   12    0     -2.80      0.00
    0   14    0     17.83      0.00
    2   14    0     -9.18      0.00
    6   14    0     -2.67      0.00
    8   14    0      2.98      0.00
   10   14    0     -2.58      0.00
   12   14    0     -1.85      0.00
    4   16    0      0.47      0.00
    6   16    0     -3.83      0.00
   12   18    0     -1.00      0.00
    2   20    0      0.28      0.00
    6   20    0      1.42      0.00
    3    0    1      5.94      0.00
    5    0    1      8.38      0.00
    0    3    1     22.45      0.00
   21    4    1      0.09      0.00
    3    6    1     -1.72      0.00
    0    7    1     -4.05      0.00
   20    7    1     -1.26      0.00
    1   12    1     10.09      0.00
    0   13    1      1.87      0.00
    1   14    1      2.39      0.00
    0   15    1     -1.55      0.00
    5   18    1     -0.43      0.00
    0   21    1     -3.70      0.00
    0    0    2    -15.57      0.00
    4    0    2      1.44      0.00
    8    0    2    -14.24      0.00
   10    0    2     -4.60      0.00
   21    3    2      0.24      0.00
    1    5    2     -7.84      0.00
    0    6    2      9.94      0.00
    2    6    2     -6.71      0.00
    0    8    2      1.47      0.00
    2    8    2     -5.99      0.00
    5    9    2      1.31      0.00
    0   10    2     -0.85      0.00
    2   10    2     -2.89      0.00
    4   10    2     -4.27      0.00
    3   11    2     -6.47      0.00
    5   11    2     -3.24      0.00
    0   12    2      6.07      0.00
    4   12    2     -1.53      0.00
   17   13    2     -0.63      0.00
    0   14    2     -7.40      0.00
    2   16    2      0.63      0.00
   12   18    2     -0.83      0.00
    0   20    2     -4.08      0.00
    5    0    3     26.50      0.00
   21    0    3      1.65      0.00
    3    2    3      5.68      0.00
   21    2    3      1.28      0.00
    2    7    3      5.58      0.00
   20    7    3     -1.59      0.00
    4    9    3      0.90      0.00
    3   10    3      1.80      0.00
    4   11    3     -6.46      0.00
    2   13    3     -1.84      0.00
   10   19    3     -0.05      0.00
    7    1    4      1.94      0.00
   21    1    4      0.08      0.00
    0    2    4    -25.43      0.00
    4    4    4     -9.40      0.00
    0    6    4    -11.71      0.00
    4    6    4    -11.88      0.00
    6    6    4     -3.78      0.00
    1    7    4     11.44      0.00
   19    9    4      1.74      0.00
    3   11    4     -4.13      0.00
    2   12    4     -2.21      0.00
   16   14    4      0.98      0.00
   15   15    4      0.42      0.00
    2   16    4      1.36      0.00
   14   16    4     -0.71      0.00
    7    0    5      7.38      0.00
    0    3    5     20.34      0.00
    3    6    5    -19.02      0.00
    0    7    5      4.44      0.00
    5    8    5     -0.20      0.00
    7    8    5      6.48      0.00
    5   12    5      4.66      0.00
    6   13    5     -1.70      0.00
    0   15    5      4.66      0.00
    1   18    5     -2.73      0.00
    7   20    5     -0.08      0.00
    4   21    5     -0.10      0.00
    6    4    6     -5.71      0.00
    2    6    6    -17.83      0.00
    0    8    6      2.61      0.00
    2   10    6      5.19      0.00
    0   12    6     -3.38      0.00
    9   19    6      1.97      0.00
    0   20    6     -0.66      0.00
    1   21    6      1.55      0.00
    5    0    7     -1.94      0.00
    7    4    7     -1.76      0.00
    0    5    7     16.32      0.00
    4    5    7      4.10      0.00
    5    8    7      2.79      0.00
    0   11    7      4.57      0.00
    2   11    7     -1.01      0.00
   16   13    7     -0.17      0.00
   15   14    7      1.02      0.00
   13   16    7     -0.76      0.00
    0   17    7      2.68      0.00
   20    0    8     -0.39      0.00
   20    2    8     -0.62      0.00
   17   11    8     -1.03      0.00
    4   20    8     -0.90      0.00
    0    7    9      0.12      0.00
    0   17    9     -0.31      0.00
    9   18    9      0.52      0.00
    3   20    9     -0.11      0.00
   19    3   10      1.67      0.00
    8   18   10     -0.55      0.00
    5   19   10      0.80      0.00
   19    0   11     -1.86      0.00
   14   13   11     -2.62      0.00
   13   14   11     -0.99      0.00
   12   15   11      1.27      0.00
    7   18   11      0.60      0.00
    4   19   11      0.42      0.00
   18    4   12     -0.01      0.00
   15   11   12      1.42      0.00
   17    6   13     -0.18      0.00
   15   10   13      1.20      0.00
    3   18   13     -0.65      0.00
   17    3   14     -0.94      0.00
   15    9   14     -0.88      0.00
    9   15   14      1.98      0.00
    5   17   14     -0.39      0.00
   16    5   15      0.52      0.00
   14    9   15      0.35      0.00
    8   15   15      0.76      0.00
    0   17   15      1.15      0.00
    2   17   15      1.01      0.00
   15    5   16     -1.35      0.00
    8   14   16      0.44      0.00
    2   16   16      1.88      0.00
   15    0   17      1.19      0.00
   15    2   17     -2.06      0.00
    8   13   17     -0.68      0.00
   14    0   18     -1.03      0.00
   14    2   18     -1.21      0.00
   11    9   18      1.71      0.00
   10   10   18     -1.45      0.00
    9   11   18     -0.44      0.00
    8   12   18      0.59      0.00
   13    0   19      1.26      0.00
   13    2   19     -0.20      0.00
   12    5   19     -0.61      0.00
    2   13   19     -0.91      0.00
    5   11   20     -1.42      0.00
    0   12   20     -2.61      0.00
    2   12   20      0.78      0.00
   10    1   21     -0.16      0.00
   10    3   21      0.42      0.00
    7    8   21      1.36      0.00
    3   10   21     -1.87      0.00
    8    2   22     -3.52      0.00
    7    5   22     -2.28      0.00
    6    6   22     -0.52      0.00
    5    7   22     -0.42      0.00
    6    1   23     -0.64      0.00
    5    4   23      0.42      0.00
    4    5   23      1.48      0.00
    1    6   23      0.17      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS (Version = 120716)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.007 -0.009 -0.006      3595       286 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
  _platon_missing_refln_index_h
  _platon_missing_refln_index_k
  _platon_missing_refln_index_l
  _platon_missing_refln_theta
    2    0    0     2.350
    4    0    0     4.704
    8    0    0     9.439
    0    4    0     4.594
    6    4    0     8.440
    2    6    0     7.293
    4    6    0     8.364
    3    0    1     3.677
    5    0    1     5.975
    0    3    1     3.598
    3    6    1     7.827
    0    7    1     8.125
    0    0    2     2.083
    4    0    2     5.146
    8    0    2     9.670
    1    5    2     6.227
    0    6    2     7.211
    2    6    2     7.588
    0    8    2     9.454
    2    8    2     9.747
    5    0    3     6.667
    3    2    3     5.246
    2    7    3     8.968
    7    1    4     9.329
    0    2    4     4.761
    4    4    4     7.801
    0    6    4     8.072
    4    6    4     9.359
    1    7    4     9.162
    7    0    5     9.780
    0    3    5     6.254
    3    6    5     9.364
    0    7    5     9.616
    2    6    6     9.634
    5    0    7     9.403
    0    5    7     9.317
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details
;
# Solvent Accessible Volume =      3573
# Electrons Found in S.A.V. =       283
# Note: Atoms in Void as Cxxx and Qxxx all others
_shelx_fab_checksum              7539
_diffrn_radiation_monochromator  graphite


# SQUEEZE RESULTS (Version = 120716)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.009 -0.006 3595 286 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# Solvent Accessible Volume =      3573
# Electrons Found in S.A.V. =       283
# Note: Atoms in Void as Cxxx and Qxxx all others
#Q101 0.034 0.655 0.072 !       1.13 eA-3
#Q102 0.939 0.717 0.073 !       0.69 eA-3
#C103 1.000 0.248 0.031 !       0.61 eA-3
#Q104 0.402 0.740 0.328 !       0.53 eA-3
#Q105 0.749 0.753 0.125 !       0.51 eA-3


# start Validation Reply Form
_vrf_PLAT230_shelx               
;
PROBLEM: Hirshfeld Test Diff for C11 -- C12 .. 8.2 s.u.
RESPONSE: General imperfections of the crystal of this
porous coordination polymer meant low quality structural 
data, which manifests in this case primarily in large
thermal displacement parameters and deflections from 
expected correlations for adjacent atoms. 
;
_vrf_PLAT232_shelx               
;
PROBLEM: Hirshfeld Test Diff (M-X) Mn01 -- O3 .. 13.5 s.u.
RESPONSE: Similar to the answer to _vrf_PLAT230_shelx
;
_vrf_PLAT241_shelx               
;
PROBLEM: High MainMol Ueq as Compared to Neighbors of O4 Check 
RESPONSE: Similar to the answer to _vrf_PLAT230_shelx
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low MainMol Ueq as Compared to Neighbors of Mn01 Check
RESPONSE: Similar to the answer to _vrf_PLAT230_shelx
;
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Without Acceptor O3 -- H3 ... Please Check
RESPONSE: The precise position of hydrogen in this case
is not possible to determine. However, there is an electronic
density peak in the vicinity of O3, which suggested a possible
localization. The quality of the experiment did not 
allow to localize any solvent molecules, i.e. acceptor molecules, 
in the voids, hence it was not possible to test the consistency
of the assignment this way. 
;
#   -------------  END of CIF  -----------------#






_exptl_crystal_recrystallization_method 
'Low-temperature solvothermal crystallization from DMF'
