# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_bcebpy-cocn
_database_code_depnum_ccdc_archive 'CCDC 2011503'
loop_
_audit_author_name
_audit_author_address
'Li menghua'
;Fuzhou University
China
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;
_audit_creation_date             2020-06-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H20 Eu N2 O8, C6 Co N6, 2(H2 O), H O'
_chemical_formula_sum            'C20 H25 Co Eu N8 O11'
_chemical_formula_weight         764.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.279(4)
_cell_length_b                   11.3928(6)
_cell_length_c                   21.323(3)
_cell_angle_alpha                90
_cell_angle_beta                 130.59(2)
_cell_angle_gamma                90
_cell_volume                     5770.4(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1600
_cell_measurement_theta_min      2.7460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23172
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.371
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -48.00   0.50   12.00    --   -9.60  43.00 128.00   52
  2  ω     -6.00  20.00   0.50   12.00    --    5.00  55.00-150.00   52
  3  ω    -99.00  80.00   0.50   12.00    --   -9.60  43.00-120.00  358
  4  ω    -23.00  78.00   0.50   12.00    --   -9.60  43.00 128.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0095010000
_diffrn_orient_matrix_UB_12      -0.0339034000
_diffrn_orient_matrix_UB_13      0.0167553000
_diffrn_orient_matrix_UB_21      0.0268877000
_diffrn_orient_matrix_UB_22      -0.0266152000
_diffrn_orient_matrix_UB_23      0.0279357000
_diffrn_orient_matrix_UB_31      0.0087813000
_diffrn_orient_matrix_UB_32      0.0449818000
_diffrn_orient_matrix_UB_33      0.0292339000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5051
_reflns_number_total             6559
_reflns_odcompleteness_completeness 98.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+2.3787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H00W(0.5) H1(0.5)
3.a Free rotating group:
 O00H(H00P,H00Q), O00J(H00W), O00Y(H00T,H00U), O1(H1)
3.b Rotating group:
 O003(H00A,H00B), O008(H00C,H00D), O00D(H00E,H00F), O00G(H00G,H00H)
3.c Secondary CH2 refined with riding coordinates:
 C00Q(H00I,H00J), C00T(H00K,H00O)
3.d Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00N(H00N), C00R(H00R), C00S(H00S), C00V(H00V),
 C011(H011), C013(H013)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu01 Eu 0.42372(2) 0.44771(2) 0.48897(2) 0.03188(8) Uani 1 1 d . . . . .
Co02 Co 0.63797(2) 0.02493(4) 0.78679(3) 0.03413(13) Uani 1 1 d . . . . .
O003 O 0.34209(11) 0.3307(2) 0.38250(17) 0.0506(7) Uani 1 1 d . . . . .
H00A H 0.321657 0.316120 0.395851 0.076 Uiso 1 1 d R U . . .
H00B H 0.352817 0.261665 0.380498 0.076 Uiso 1 1 d R U . . .
O004 O 0.60220(12) 0.4612(2) 0.63521(17) 0.0478(7) Uani 1 1 d . . . . .
N005 N 0.65409(14) 0.4987(3) 0.7972(2) 0.0389(7) Uani 1 1 d . . . . .
N006 N 0.93471(13) 0.6360(3) 1.0124(2) 0.0363(7) Uani 1 1 d . . . . .
O007 O 1.04549(12) 0.8222(2) 1.06344(19) 0.0525(8) Uani 1 1 d . . . . .
O008 O 0.43065(13) 0.2611(3) 0.5503(2) 0.0612(9) Uani 1 1 d . . . . .
H00C H 0.427238 0.270378 0.588615 0.092 Uiso 1 1 d R U . . .
H00D H 0.465068 0.230278 0.579546 0.092 Uiso 1 1 d R U . . .
O009 O 0.51959(12) 0.4234(3) 0.6016(2) 0.0617(9) Uani 1 1 d . . . . .
O00A O 0.96251(12) 0.8602(2) 1.02984(19) 0.0505(7) Uani 1 1 d . . . . .
C00B C 0.64363(16) -0.0677(3) 0.7185(3) 0.0368(9) Uani 1 1 d . . . . .
O00D O 0.33934(14) 0.5600(3) 0.4292(2) 0.0578(8) Uani 1 1 d . . . . .
H00E H 0.343520 0.606877 0.467132 0.087 Uiso 1 1 d R U . . .
H00F H 0.310250 0.513697 0.413002 0.087 Uiso 1 1 d R U . . .
N00E N 0.64791(15) -0.1239(3) 0.6788(2) 0.0532(9) Uani 1 1 d . . . . .
C00F C 0.76462(16) 0.5630(3) 0.8934(2) 0.0334(8) Uani 1 1 d . . . . .
O00G O 0.42405(17) 0.4929(4) 0.5996(2) 0.0827(11) Uani 1 1 d . . . . .
H00G H 0.420148 0.576014 0.604950 0.124 Uiso 1 1 d R U . . .
H00H H 0.459752 0.478619 0.655522 0.124 Uiso 1 1 d R U . . .
O00H O 0.26838(16) 0.5998(4) 0.2680(2) 0.0805(11) Uani 1 1 d G . . . .
H00P H 0.288123 0.590051 0.319726 0.121 Uiso 1 1 d G U . . .
H00Q H 0.233765 0.591270 0.243963 0.121 Uiso 1 1 d G U . . .
C00I C 0.82474(16) 0.5913(3) 0.9375(2) 0.0342(8) Uani 1 1 d . . . . .
O00J O 0.500000 0.3272(8) 0.750000 0.113(2) Uani 1 2 d GS T P . .
H00W H 0.529329 0.285184 0.782124 0.169 Uiso 0.5 1 d G U P . .
N00K N 0.52953(19) 0.1296(4) 0.6335(3) 0.0674(12) Uani 1 1 d . . . . .
C00L C 0.66738(18) 0.6016(4) 0.7830(3) 0.0457(10) Uani 1 1 d . . . . .
H00L H 0.639012 0.650289 0.740866 0.055 Uiso 1 1 calc R U . . .
C00M C 0.83930(17) 0.6357(4) 0.8934(2) 0.0424(10) Uani 1 1 d . . . . .
H00M H 0.811536 0.651196 0.837329 0.051 Uiso 1 1 calc R U . . .
C00N C 0.74960(17) 0.4615(3) 0.9102(2) 0.0415(10) Uani 1 1 d . . . . .
H00N H 0.777027 0.414232 0.954546 0.050 Uiso 1 1 calc R U . . .
C00O C 0.57054(17) 0.4472(3) 0.6507(3) 0.0426(10) Uani 1 1 d . . . . .
C00P C 1.00076(16) 0.7946(3) 1.0471(2) 0.0367(9) Uani 1 1 d . . . . .
C00Q C 0.59465(18) 0.4602(4) 0.7400(3) 0.0514(11) Uani 1 1 d . . . . .
H00I H 0.572166 0.516822 0.741494 0.062 Uiso 1 1 calc R U . . .
H00J H 0.591741 0.385492 0.758737 0.062 Uiso 1 1 calc R U . . .
C00R C 0.89363(18) 0.6564(4) 0.9316(3) 0.0473(10) Uani 1 1 d . . . . .
H00R H 0.902929 0.685627 0.901120 0.057 Uiso 1 1 calc R U . . .
C00S C 0.72227(17) 0.6348(3) 0.8299(2) 0.0420(9) Uani 1 1 d . . . . .
H00S H 0.731343 0.705672 0.819410 0.050 Uiso 1 1 calc R U . . .
C00T C 0.99287(16) 0.6639(3) 1.0501(3) 0.0426(10) Uani 1 1 d . . . . .
H00K H 1.002417 0.621960 1.021036 0.051 Uiso 1 1 calc R U . . .
H00O H 1.018225 0.637741 1.107076 0.051 Uiso 1 1 calc R U . . .
C00U C 0.63148(19) 0.1233(4) 0.8523(3) 0.0471(10) Uani 1 1 d . . . . .
C00V C 0.69398(18) 0.4309(4) 0.8609(3) 0.0435(10) Uani 1 1 d . . . . .
H00V H 0.683768 0.362153 0.871731 0.052 Uiso 1 1 calc R U . . .
C00W C 0.5705(2) 0.0929(4) 0.6907(3) 0.0442(10) Uani 1 1 d . . . . .
C00X C 0.59491(18) -0.0975(4) 0.7812(3) 0.0457(10) Uani 1 1 d . . . . .
O00Y O 0.84823(19) -0.1521(4) 1.0800(3) 0.0997(14) Uani 1 1 d G . . . .
H00T H 0.864092 -0.212814 1.110149 0.150 Uiso 1 1 d G U . . .
H00U H 0.815309 -0.175053 1.038859 0.150 Uiso 1 1 d G U . . .
C00Z C 0.68578(19) 0.1378(4) 0.7941(3) 0.0471(10) Uani 1 1 d . . . . .
N010 N 0.7158(2) 0.2020(4) 0.7992(3) 0.0784(14) Uani 1 1 d . . . . .
C011 C 0.92205(18) 0.5953(4) 1.0570(3) 0.0512(11) Uani 1 1 d . . . . .
H011 H 0.950634 0.582576 1.113334 0.061 Uiso 1 1 calc R U . . .
N012 N 0.6273(2) 0.1846(4) 0.8907(3) 0.0700(12) Uani 1 1 d . . . . .
C013 C 0.86731(18) 0.5720(4) 1.0210(3) 0.0515(11) Uani 1 1 d . . . . .
H013 H 0.858890 0.543295 1.052699 0.062 Uiso 1 1 calc R U . . .
N014 N 0.57053(19) -0.1771(4) 0.7766(3) 0.0775(13) Uani 1 1 d . . . . .
C015 C 0.7035(2) -0.0497(4) 0.8822(3) 0.0528(11) Uani 1 1 d . . . . .
N016 N 0.7420(2) -0.0973(5) 0.9384(3) 0.0939(16) Uani 1 1 d . . . . .
O1 O 0.500000 0.6410(5) 0.750000 0.0850(17) Uani 1 2 d GS T P . .
H1 H 0.516779 0.690789 0.742969 0.127 Uiso 0.5 1 d G U P . .


_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
Eu01 O003 2.431(3) . ?
Eu01 O004 2.439(3) 5_666 ?
Eu01 O007 2.371(3) 4_646 ?
Eu01 O008 2.431(3) . ?
Eu01 O009 2.338(3) . ?
Eu01 O00A 2.376(3) 8_465 ?
Eu01 O00D 2.419(3) . ?
Eu01 O00G 2.407(3) . ?
Co02 C00B 1.898(4) . ?
Co02 C00U 1.902(4) . ?
Co02 C00W 1.903(5) . ?
Co02 C00X 1.889(4) . ?
Co02 C00Z 1.900(4) . ?
Co02 C015 1.907(5) . ?
O003 H00A 0.8681 . ?
O003 H00B 0.8665 . ?
O004 C00O 1.241(5) . ?
N005 C00L 1.343(5) . ?
N005 C00Q 1.478(5) . ?
N005 C00V 1.339(5) . ?
N006 C00R 1.339(5) . ?
N006 C00T 1.468(5) . ?
N006 C011 1.330(5) . ?
O007 C00P 1.242(4) . ?
O008 H00C 0.8956 . ?
O008 H00D 0.8933 . ?
O009 C00O 1.240(5) . ?
O00A C00P 1.246(4) . ?
C00B N00E 1.136(5) . ?
O00D H00E 0.9041 . ?
O00D H00F 0.9037 . ?
C00F C00I 1.491(5) . ?
C00F C00N 1.379(5) . ?
C00F C00S 1.387(5) . ?
O00G H00G 0.9706 . ?
O00G H00H 0.9817 . ?
O00H H00P 0.8506 . ?
O00H H00Q 0.8497 . ?
C00I C00M 1.379(5) . ?
C00I C013 1.381(6) . ?
O00J H00W 0.85(18) 2_656 ?
O00J H00W 0.8498 . ?
N00K C00W 1.128(5) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.363(5) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.344(6) . ?
C00N H00N 0.9300 . ?
C00N C00V 1.369(6) . ?
C00O C00Q 1.532(6) . ?
C00P C00T 1.517(5) . ?
C00Q H00I 0.9700 . ?
C00Q H00J 0.9700 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00T H00K 0.9700 . ?
C00T H00O 0.9700 . ?
C00U N012 1.146(5) . ?
C00V H00V 0.9300 . ?
C00X N014 1.147(5) . ?
O00Y H00T 0.8500 . ?
O00Y H00U 0.8498 . ?
C00Z N010 1.138(5) . ?
C011 H011 0.9300 . ?
C011 C013 1.371(6) . ?
C013 H013 0.9300 . ?
C015 N016 1.141(6) . ?
O1 H1 0.8499 . ?
O1 H1 0.85(13) 2_656 ?

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
O003 Eu01 O004 79.29(10) . 5_666 ?
O007 Eu01 O003 74.40(9) 4_646 . ?
O007 Eu01 O004 72.24(10) 4_646 5_666 ?
O007 Eu01 O008 78.76(10) 4_646 . ?
O007 Eu01 O00A 117.47(9) 4_646 8_465 ?
O007 Eu01 O00D 135.20(11) 4_646 . ?
O007 Eu01 O00G 147.85(13) 4_646 . ?
O008 Eu01 O003 72.22(11) . . ?
O008 Eu01 O004 143.75(11) . 5_666 ?
O009 Eu01 O003 139.50(10) . . ?
O009 Eu01 O004 117.62(11) . 5_666 ?
O009 Eu01 O007 76.69(12) . 4_646 ?
O009 Eu01 O008 74.82(10) . . ?
O009 Eu01 O00A 74.01(11) . 8_465 ?
O009 Eu01 O00D 146.55(12) . . ?
O009 Eu01 O00G 80.45(14) . . ?
O00A Eu01 O003 145.42(10) 8_465 . ?
O00A Eu01 O004 74.71(10) 8_465 5_666 ?
O00A Eu01 O008 139.69(11) 8_465 . ?
O00A Eu01 O00D 80.08(10) 8_465 . ?
O00A Eu01 O00G 76.57(12) 8_465 . ?
O00D Eu01 O003 71.05(11) . . ?
O00D Eu01 O004 74.05(10) . 5_666 ?
O00D Eu01 O008 115.51(10) . . ?
O00G Eu01 O003 111.39(12) . . ?
O00G Eu01 O004 139.36(13) . 5_666 ?
O00G Eu01 O008 73.61(13) . . ?
O00G Eu01 O00D 73.16(13) . . ?
C00B Co02 C00U 177.55(16) . . ?
C00B Co02 C00W 89.51(17) . . ?
C00B Co02 C00Z 88.73(16) . . ?
C00B Co02 C015 89.94(17) . . ?
C00U Co02 C00W 88.71(18) . . ?
C00U Co02 C015 91.91(18) . . ?
C00W Co02 C015 177.23(19) . . ?
C00X Co02 C00B 87.70(17) . . ?
C00X Co02 C00U 93.96(18) . . ?
C00X Co02 C00W 89.27(18) . . ?
C00X Co02 C00Z 174.93(19) . . ?
C00X Co02 C015 88.00(19) . . ?
C00Z Co02 C00U 89.72(17) . . ?
C00Z Co02 C00W 94.30(19) . . ?
C00Z Co02 C015 88.4(2) . . ?
Eu01 O003 H00A 110.4 . . ?
Eu01 O003 H00B 109.8 . . ?
H00A O003 H00B 103.6 . . ?
C00O O004 Eu01 125.8(3) . 5_666 ?
C00L N005 C00Q 118.7(3) . . ?
C00V N005 C00L 120.8(3) . . ?
C00V N005 C00Q 120.5(3) . . ?
C00R N006 C00T 118.5(3) . . ?
C011 N006 C00R 119.9(4) . . ?
C011 N006 C00T 121.6(3) . . ?
C00P O007 Eu01 138.5(3) . 4_656 ?
Eu01 O008 H00C 111.5 . . ?
Eu01 O008 H00D 111.4 . . ?
H00C O008 H00D 102.4 . . ?
C00O O009 Eu01 157.9(3) . . ?
C00P O00A Eu01 145.5(2) . 8_566 ?
N00E C00B Co02 178.8(4) . . ?
Eu01 O00D H00E 111.6 . . ?
Eu01 O00D H00F 112.0 . . ?
H00E O00D H00F 102.2 . . ?
C00N C00F C00I 121.4(4) . . ?
C00N C00F C00S 118.5(4) . . ?
C00S C00F C00I 119.9(3) . . ?
Eu01 O00G H00G 113.8 . . ?
Eu01 O00G H00H 115.6 . . ?
H00G O00G H00H 98.6 . . ?
H00P O00H H00Q 109.4 . . ?
C00M C00I C00F 119.4(3) . . ?
C00M C00I C013 117.9(4) . . ?
C013 C00I C00F 122.7(3) . . ?
H00W O00J H00W 111.4 . 2_656 ?
N005 C00L H00L 119.9 . . ?
N005 C00L C00S 120.3(4) . . ?
C00S C00L H00L 119.9 . . ?
C00I C00M H00M 120.0 . . ?
C00R C00M C00I 120.0(4) . . ?
C00R C00M H00M 120.0 . . ?
C00F C00N H00N 120.3 . . ?
C00V C00N C00F 119.4(4) . . ?
C00V C00N H00N 120.3 . . ?
O004 C00O C00Q 119.0(4) . . ?
O009 C00O O004 127.8(4) . . ?
O009 C00O C00Q 113.2(4) . . ?
O007 C00P O00A 128.3(4) . . ?
O007 C00P C00T 114.9(3) . . ?
O00A C00P C00T 116.8(3) . . ?
N005 C00Q C00O 113.1(3) . . ?
N005 C00Q H00I 109.0 . . ?
N005 C00Q H00J 109.0 . . ?
C00O C00Q H00I 109.0 . . ?
C00O C00Q H00J 109.0 . . ?
H00I C00Q H00J 107.8 . . ?
N006 C00R C00M 121.7(4) . . ?
N006 C00R H00R 119.1 . . ?
C00M C00R H00R 119.1 . . ?
C00F C00S H00S 120.0 . . ?
C00L C00S C00F 120.0(4) . . ?
C00L C00S H00S 120.0 . . ?
N006 C00T C00P 111.5(3) . . ?
N006 C00T H00K 109.3 . . ?
N006 C00T H00O 109.3 . . ?
C00P C00T H00K 109.3 . . ?
C00P C00T H00O 109.3 . . ?
H00K C00T H00O 108.0 . . ?
N012 C00U Co02 178.6(4) . . ?
N005 C00V C00N 120.8(4) . . ?
N005 C00V H00V 119.6 . . ?
C00N C00V H00V 119.6 . . ?
N00K C00W Co02 177.5(4) . . ?
N014 C00X Co02 175.2(4) . . ?
H00T O00Y H00U 104.5 . . ?
N010 C00Z Co02 177.4(5) . . ?
N006 C011 H011 119.6 . . ?
N006 C011 C013 120.7(4) . . ?
C013 C011 H011 119.6 . . ?
C00I C013 H013 120.1 . . ?
C011 C013 C00I 119.8(4) . . ?
C011 C013 H013 120.1 . . ?
N016 C015 Co02 178.1(6) . . ?
H1 O1 H1 96.2 . 2_656 ?

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
Eu01 O004 C00O O009 36.0(6) 5_666 . . . ?
Eu01 O004 C00O C00Q -143.6(3) 5_666 . . . ?
Eu01 O007 C00P O00A -46.2(7) 4_656 . . . ?
Eu01 O007 C00P C00T 134.8(3) 4_656 . . . ?
Eu01 O009 C00O O004 -61.0(11) . . . . ?
Eu01 O009 C00O C00Q 118.6(8) . . . . ?
Eu01 O00A C00P O007 15.3(8) 8_566 . . . ?
Eu01 O00A C00P C00T -165.6(3) 8_566 . . . ?
O004 C00O C00Q N005 4.7(5) . . . . ?
N005 C00L C00S C00F -0.8(6) . . . . ?
N006 C011 C013 C00I -0.3(7) . . . . ?
O007 C00P C00T N006 -167.1(3) . . . . ?
O009 C00O C00Q N005 -174.9(4) . . . . ?
O00A C00P C00T N006 13.7(5) . . . . ?
C00F C00I C00M C00R -176.8(4) . . . . ?
C00F C00I C013 C011 177.2(4) . . . . ?
C00F C00N C00V N005 -0.6(6) . . . . ?
C00I C00F C00N C00V -171.2(4) . . . . ?
C00I C00F C00S C00L 171.9(4) . . . . ?
C00I C00M C00R N006 -0.6(6) . . . . ?
C00L N005 C00Q C00O 59.4(5) . . . . ?
C00L N005 C00V C00N -3.7(6) . . . . ?
C00M C00I C013 C011 -1.0(6) . . . . ?
C00N C00F C00I C00M 137.3(4) . . . . ?
C00N C00F C00I C013 -40.8(6) . . . . ?
C00N C00F C00S C00L -3.3(6) . . . . ?
C00Q N005 C00L C00S -174.1(4) . . . . ?
C00Q N005 C00V C00N 174.7(4) . . . . ?
C00R N006 C00T C00P 64.5(5) . . . . ?
C00R N006 C011 C013 1.1(6) . . . . ?
C00S C00F C00I C00M -37.8(5) . . . . ?
C00S C00F C00I C013 144.1(4) . . . . ?
C00S C00F C00N C00V 4.0(6) . . . . ?
C00T N006 C00R C00M -178.4(4) . . . . ?
C00T N006 C011 C013 178.7(4) . . . . ?
C00V N005 C00L C00S 4.4(6) . . . . ?
C00V N005 C00Q C00O -119.1(4) . . . . ?
C011 N006 C00R C00M -0.7(6) . . . . ?
C011 N006 C00T C00P -113.2(4) . . . . ?
C013 C00I C00M C00R 1.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.797
# start Validation Reply Form
_vrf_PLAT420_bcebpy-cocn         
;
PROBLEM:  Without Acceptor O00D --H00F . Please Check.
RESPONSE: These alerts are all related to the hydrogen atoms of lattice water
molecules. It is very difficult to locate hydrogen atoms accurately using X-ray data
because these atoms have low scattering power.
;
####################################################################### 
# 
# 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_c2
_database_code_depnum_ccdc_archive 'CCDC 2020098'
loop_
_audit_author_name
_audit_author_address
'Li menghua'
;Fuzhou University
China
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H20 N2 O8 Sm, C6 Co N6, 0.5(H O), 2(H2 O)'
_chemical_formula_sum            'C20 H24.50 Co N8 O10.50 Sm'
_chemical_formula_weight         754.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.267(2)
_cell_length_b                   11.4024(6)
_cell_length_c                   21.1252(14)
_cell_angle_alpha                90
_cell_angle_beta                 130.659(2)
_cell_angle_gamma                90
_cell_volume                     5713.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9044
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.616
_exptl_absorpt_coefficient_mu    2.682
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0671 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.8684.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2988
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33182
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.542
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4576
_reflns_number_total             5042
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.814
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+31.3009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Sm1-H8a \\sim Sm1-H8b
 with sigma of 0.02
 Sm1-H7a \\sim Sm1-H7b
 with sigma of 0.02
3. Others
 Fixed Sof: H6(0.5)
4.a Free rotating group:
 O8(H8a,H8b), O7(H7a,H7b), O6(H6), O5(H5a,H5b)
4.b Rotating group:
 O11(H11a,H11b)
4.c Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C8(H8c,H8d)
4.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C13(H13), C10(H10), C18(H18), C12(H12), C9(H9), C16(H16), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.42354(2) 0.55145(2) 0.48986(2) 0.02586(7) Uani 1 1 d D . . . .
Co1 Co 0.63846(2) 0.97487(4) 0.78701(3) 0.02676(12) Uani 1 1 d . . . . .
O3 O 0.60375(12) 0.5444(2) 0.63528(16) 0.0365(6) Uani 1 1 d . . . . .
O8 O 0.34165(11) 0.6693(2) 0.38245(18) 0.0349(6) Uani 1 1 d G . . . .
H8A H 0.345315 0.737026 0.369671 0.052 Uiso 1 1 d DG U . . .
H8B H 0.312394 0.674420 0.377092 0.052 Uiso 1 1 d DG U . . .
O4 O 0.52037(12) 0.5820(3) 0.5996(2) 0.0510(9) Uani 1 1 d . . . . .
O2 O 0.96503(11) 0.1390(2) 1.03424(18) 0.0363(6) Uani 1 1 d . . . . .
O1 O 1.04829(11) 0.1754(3) 1.06910(19) 0.0428(7) Uani 1 1 d . . . . .
O10 O 0.33853(18) 0.4382(3) 0.4286(3) 0.0463(9) Uani 1 1 d . . . . .
N7 N 0.93570(12) 0.3622(3) 1.01248(18) 0.0254(6) Uani 1 1 d . . . . .
O7 O 0.43158(13) 0.7391(3) 0.5520(2) 0.0542(9) Uani 1 1 d G . . . .
H7A H 0.460620 0.782441 0.577049 0.081 Uiso 1 1 d DG U . . .
H7B H 0.419591 0.750639 0.577811 0.081 Uiso 1 1 d DG U . . .
N8 N 0.65453(13) 0.4992(3) 0.7966(2) 0.0309(7) Uani 1 1 d . . . . .
O6 O 0.500000 1.3561(4) 0.750000 0.0507(12) Uani 1 2 d GS T P . .
H6 H 0.524157 1.310324 0.756808 0.076 Uiso 0.5 1 d G U P . .
C3 C 0.64383(15) 1.0659(3) 0.7174(2) 0.0250(8) Uani 1 1 d . . . . .
O9 O 0.26809(15) 0.4020(3) 0.2657(3) 0.0552(9) Uani 1 1 d . . . . .
N5 N 0.64770(13) 1.1205(3) 0.6761(2) 0.0337(7) Uani 1 1 d . . . . .
N1 N 0.52915(17) 0.8710(3) 0.6331(2) 0.0443(9) Uani 1 1 d . . . . .
C11 C 0.76540(16) 0.4329(3) 0.8933(2) 0.0258(8) Uani 1 1 d . . . . .
C20 C 1.00269(16) 0.2044(3) 1.0506(2) 0.0297(8) Uani 1 1 d . . . . .
C7 C 0.57172(16) 0.5559(3) 0.6506(3) 0.0359(10) Uani 1 1 d . . . . .
O11 O 0.42866(18) 0.5066(4) 0.6059(2) 0.0729(11) Uani 1 1 d . . . . .
H11A H 0.427664 0.429568 0.611274 0.109 Uiso 1 1 d R U . . .
H11B H 0.398094 0.531292 0.597085 0.109 Uiso 1 1 d R U . . .
C17 C 0.89455(15) 0.3379(3) 0.9310(2) 0.0281(8) Uani 1 1 d . . . . .
H17 H 0.903702 0.306647 0.900534 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6327(2) 0.8773(4) 0.8542(3) 0.0397(10) Uani 1 1 d . . . . .
O5 O 0.84887(17) 1.1509(3) 1.0847(3) 0.0681(11) Uani 1 1 d G . . . .
H5A H 0.862090 1.214728 1.112008 0.102 Uiso 1 1 d G U . . .
H5B H 0.824232 1.165794 1.032900 0.102 Uiso 1 1 d G U . . .
C14 C 0.82518(15) 0.4047(3) 0.9373(2) 0.0250(8) Uani 1 1 d . . . . .
C13 C 0.66732(17) 0.3974(3) 0.7807(3) 0.0339(9) Uani 1 1 d . . . . .
H13 H 0.638705 0.350099 0.737146 0.041 Uiso 1 1 calc R U . . .
C2 C 0.59513(17) 1.0968(4) 0.7805(2) 0.0332(9) Uani 1 1 d . . . . .
C19 C 0.99402(15) 0.3355(3) 1.0500(2) 0.0298(8) Uani 1 1 d . . . . .
H19A H 1.019746 0.365038 1.106718 0.036 Uiso 1 1 calc R U . . .
H19B H 1.002522 0.374656 1.018554 0.036 Uiso 1 1 calc R U . . .
C10 C 0.75060(17) 0.5341(3) 0.9116(2) 0.0330(9) Uani 1 1 d . . . . .
H10 H 0.778275 0.580435 0.956945 0.040 Uiso 1 1 calc R U . . .
C18 C 0.83932(15) 0.3589(3) 0.8927(2) 0.0268(8) Uani 1 1 d . . . . .
H18 H 0.811189 0.342094 0.836251 0.032 Uiso 1 1 calc R U . . .
C1 C 0.57153(18) 0.9068(3) 0.6914(2) 0.0318(9) Uani 1 1 d . . . . .
N6 N 0.57055(18) 1.1764(4) 0.7754(3) 0.0531(10) Uani 1 1 d . . . . .
N2 N 0.6289(2) 0.8166(3) 0.8936(3) 0.0542(11) Uani 1 1 d . . . . .
C8 C 0.59506(17) 0.5376(4) 0.7398(3) 0.0390(10) Uani 1 1 d . . . . .
H8C H 0.592048 0.610418 0.760376 0.047 Uiso 1 1 calc R U . . .
H8D H 0.572438 0.479128 0.739608 0.047 Uiso 1 1 calc R U . . .
C12 C 0.72234(16) 0.3627(3) 0.8283(2) 0.0295(8) Uani 1 1 d . . . . .
H12 H 0.730942 0.291816 0.817149 0.035 Uiso 1 1 calc R U . . .
C9 C 0.69475(17) 0.5655(4) 0.8622(2) 0.0338(9) Uani 1 1 d . . . . .
H9 H 0.684762 0.633200 0.874416 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6867(2) 0.8626(4) 0.7958(2) 0.0394(10) Uani 1 1 d . . . . .
N3 N 0.71825(19) 0.7977(4) 0.8029(3) 0.0569(11) Uani 1 1 d . . . . .
C4 C 0.7032(2) 1.0513(4) 0.8820(3) 0.0448(11) Uani 1 1 d . . . . .
C16 C 0.92326(17) 0.4034(4) 1.0579(2) 0.0369(10) Uani 1 1 d . . . . .
H16 H 0.952043 0.416940 1.114661 0.044 Uiso 1 1 calc R U . . .
C15 C 0.86829(17) 0.4260(4) 1.0217(2) 0.0389(10) Uani 1 1 d . . . . .
H15 H 0.860059 0.455527 1.053714 0.047 Uiso 1 1 calc R U . . .
N4 N 0.7423(2) 1.1014(5) 0.9388(3) 0.0769(15) Uani 1 1 d . . . . .
H10A H 0.350(2) 0.449(4) 0.466(3) 0.015(15) Uiso 1 1 d . . . . .
H10B H 0.325(5) 0.396(11) 0.440(8) 0.22(6) Uiso 1 1 d . . . . .
H9A H 0.2765(16) 0.391(3) 0.308(2) 0.010(11) Uiso 1 1 d . . . . .
H9B H 0.232(3) 0.401(6) 0.240(4) 0.08(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O3 2.444(3) 5_666 ?
Sm1 O8 2.437(3) . ?
Sm1 O4 2.349(3) . ?
Sm1 O2 2.386(3) 8_455 ?
Sm1 O1 2.399(3) 4_656 ?
Sm1 O10 2.434(4) . ?
Sm1 O7 2.437(3) . ?
Sm1 O11 2.405(4) . ?
Sm1 H10A 2.33(5) . ?
Co1 C3 1.895(4) . ?
Co1 C6 1.902(4) . ?
Co1 C2 1.883(4) . ?
Co1 C1 1.885(4) . ?
Co1 C5 1.893(4) . ?
Co1 C4 1.895(5) . ?
O3 C7 1.245(5) . ?
O8 H8A 0.8503 . ?
O8 H8B 0.8475 . ?
O4 C7 1.254(5) . ?
O2 C20 1.238(5) . ?
O1 C20 1.252(5) . ?
O10 H10A 0.63(4) . ?
O10 H10B 0.79(13) . ?
N7 C17 1.344(5) . ?
N7 C19 1.471(5) . ?
N7 C16 1.334(5) . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8488 . ?
N8 C13 1.340(5) . ?
N8 C8 1.477(5) . ?
N8 C9 1.343(5) . ?
O6 H6 0.85(11) 2_656 ?
O6 H6 0.8499 . ?
C3 N5 1.141(5) . ?
O9 H9A 0.76(4) . ?
O9 H9B 0.87(7) . ?
N1 C1 1.146(5) . ?
C11 C14 1.482(5) . ?
C11 C10 1.390(5) . ?
C11 C12 1.388(5) . ?
C20 C19 1.518(5) . ?
C7 C8 1.527(6) . ?
O11 H11A 0.8893 . ?
O11 H11B 0.8919 . ?
C17 H17 0.9300 . ?
C17 C18 1.368(5) . ?
C6 N2 1.147(5) . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8499 . ?
C14 C18 1.379(5) . ?
C14 C15 1.386(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.368(5) . ?
C2 N6 1.148(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.375(6) . ?
C18 H18 0.9300 . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
C12 H12 0.9300 . ?
C9 H9 0.9300 . ?
C5 N3 1.162(6) . ?
C4 N4 1.161(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.376(6) . ?
C15 H15 0.9300 . ?

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
O3 Sm1 H10A 86.7(11) 5_666 . ?
O8 Sm1 O3 79.91(9) . 5_666 ?
O8 Sm1 H10A 77.7(12) . . ?
O4 Sm1 O3 116.84(10) . 5_666 ?
O4 Sm1 O8 137.21(10) . . ?
O4 Sm1 O2 74.11(10) . 8_455 ?
O4 Sm1 O1 75.64(12) . 4_656 ?
O4 Sm1 O10 149.57(14) . . ?
O4 Sm1 O7 73.95(10) . . ?
O4 Sm1 O11 80.69(14) . . ?
O4 Sm1 H10A 138.1(11) . . ?
O2 Sm1 O3 74.64(10) 8_455 5_666 ?
O2 Sm1 O8 147.14(9) 8_455 . ?
O2 Sm1 O1 116.79(10) 8_455 4_656 ?
O2 Sm1 O10 81.47(11) 8_455 . ?
O2 Sm1 O7 138.49(12) 8_455 . ?
O2 Sm1 O11 75.40(12) 8_455 . ?
O2 Sm1 H10A 80.4(12) 8_455 . ?
O1 Sm1 O3 71.91(10) 4_656 5_666 ?
O1 Sm1 O8 73.15(9) 4_656 . ?
O1 Sm1 O10 132.83(13) 4_656 . ?
O1 Sm1 O7 79.55(12) 4_656 . ?
O1 Sm1 O11 148.35(14) 4_656 . ?
O1 Sm1 H10A 146.2(11) 4_656 . ?
O10 Sm1 O3 72.36(13) . 5_666 ?
O10 Sm1 O8 71.14(11) . . ?
O10 Sm1 O7 116.47(12) . . ?
O10 Sm1 H10A 15.1(11) . . ?
O7 Sm1 O3 144.74(12) . 5_666 ?
O7 Sm1 O8 72.21(11) . . ?
O7 Sm1 H10A 107.4(11) . . ?
O11 Sm1 O3 138.76(13) . 5_666 ?
O11 Sm1 O8 113.45(12) . . ?
O11 Sm1 O10 75.72(16) . . ?
O11 Sm1 O7 73.88(14) . . ?
O11 Sm1 H10A 60.8(11) . . ?
C3 Co1 C6 177.40(16) . . ?
C2 Co1 C3 87.81(16) . . ?
C2 Co1 C6 94.21(18) . . ?
C2 Co1 C1 88.96(17) . . ?
C2 Co1 C5 174.89(19) . . ?
C2 Co1 C4 87.70(19) . . ?
C1 Co1 C3 89.54(15) . . ?
C1 Co1 C6 88.85(18) . . ?
C1 Co1 C5 94.84(19) . . ?
C1 Co1 C4 176.61(19) . . ?
C5 Co1 C3 88.81(16) . . ?
C5 Co1 C6 89.28(18) . . ?
C5 Co1 C4 88.5(2) . . ?
C4 Co1 C3 89.74(17) . . ?
C4 Co1 C6 91.99(19) . . ?
C7 O3 Sm1 123.8(2) . 5_666 ?
Sm1 O8 H8A 121.3 . . ?
Sm1 O8 H8B 123.4 . . ?
H8A O8 H8B 104.6 . . ?
C7 O4 Sm1 156.6(3) . . ?
C20 O2 Sm1 146.4(3) . 8_556 ?
C20 O1 Sm1 136.2(3) . 4_646 ?
Sm1 O10 H10A 73(5) . . ?
Sm1 O10 H10B 143(10) . . ?
H10A O10 H10B 73(10) . . ?
C17 N7 C19 117.6(3) . . ?
C16 N7 C17 120.6(3) . . ?
C16 N7 C19 121.7(3) . . ?
Sm1 O7 H7A 122.6 . . ?
Sm1 O7 H7B 123.2 . . ?
H7A O7 H7B 104.5 . . ?
C13 N8 C8 118.4(3) . . ?
C13 N8 C9 121.0(3) . . ?
C9 N8 C8 120.6(3) . . ?
H6 O6 H6 104.2 . 2_656 ?
N5 C3 Co1 179.2(3) . . ?
H9A O9 H9B 93(5) . . ?
C10 C11 C14 121.2(3) . . ?
C12 C11 C14 120.7(3) . . ?
C12 C11 C10 118.0(3) . . ?
O2 C20 O1 127.7(4) . . ?
O2 C20 C19 117.3(3) . . ?
O1 C20 C19 115.0(3) . . ?
O3 C7 O4 126.7(4) . . ?
O3 C7 C8 119.2(3) . . ?
O4 C7 C8 114.1(4) . . ?
Sm1 O11 H11A 110.9 . . ?
Sm1 O11 H11B 111.7 . . ?
H11A O11 H11B 102.5 . . ?
N7 C17 H17 119.7 . . ?
N7 C17 C18 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
N2 C6 Co1 178.6(4) . . ?
H5A O5 H5B 109.5 . . ?
C18 C14 C11 119.2(3) . . ?
C18 C14 C15 118.0(3) . . ?
C15 C14 C11 122.8(3) . . ?
N8 C13 H13 119.9 . . ?
N8 C13 C12 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
N6 C2 Co1 175.2(4) . . ?
N7 C19 C20 111.1(3) . . ?
N7 C19 H19A 109.4 . . ?
N7 C19 H19B 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.6(4) . . ?
C9 C10 H10 120.2 . . ?
C17 C18 C14 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C14 C18 H18 119.9 . . ?
N1 C1 Co1 176.0(4) . . ?
N8 C8 C7 112.3(3) . . ?
N8 C8 H8C 109.1 . . ?
N8 C8 H8D 109.1 . . ?
C7 C8 H8C 109.1 . . ?
C7 C8 H8D 109.1 . . ?
H8C C8 H8D 107.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
N8 C9 C10 120.6(4) . . ?
N8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N3 C5 Co1 176.8(4) . . ?
N4 C4 Co1 177.9(5) . . ?
N7 C16 H16 119.7 . . ?
N7 C16 C15 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?

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
Sm1 O3 C7 O4 -40.7(6) 5_666 . . . ?
Sm1 O3 C7 C8 139.4(3) 5_666 . . . ?
Sm1 O4 C7 O3 74.8(10) . . . . ?
Sm1 O4 C7 C8 -105.4(8) . . . . ?
Sm1 O2 C20 O1 -21.0(8) 8_556 . . . ?
Sm1 O2 C20 C19 160.2(3) 8_556 . . . ?
Sm1 O1 C20 O2 52.2(6) 4_646 . . . ?
Sm1 O1 C20 C19 -129.0(3) 4_646 . . . ?
O3 C7 C8 N8 -4.0(5) . . . . ?
O4 C7 C8 N8 176.1(3) . . . . ?
O2 C20 C19 N7 -11.9(5) . . . . ?
O1 C20 C19 N7 169.2(3) . . . . ?
N7 C17 C18 C14 -0.3(6) . . . . ?
N7 C16 C15 C14 0.7(7) . . . . ?
N8 C13 C12 C11 -0.3(6) . . . . ?
C11 C14 C18 C17 176.6(3) . . . . ?
C11 C14 C15 C16 -176.7(4) . . . . ?
C11 C10 C9 N8 0.0(6) . . . . ?
C17 N7 C19 C20 -65.5(4) . . . . ?
C17 N7 C16 C15 -2.5(6) . . . . ?
C14 C11 C10 C9 171.4(4) . . . . ?
C14 C11 C12 C13 -171.3(3) . . . . ?
C13 N8 C8 C7 -61.2(5) . . . . ?
C13 N8 C9 C10 4.2(6) . . . . ?
C19 N7 C17 C18 178.9(3) . . . . ?
C19 N7 C16 C15 -179.0(4) . . . . ?
C10 C11 C14 C18 -139.3(4) . . . . ?
C10 C11 C14 C15 38.5(6) . . . . ?
C10 C11 C12 C13 4.3(6) . . . . ?
C18 C14 C15 C16 1.2(6) . . . . ?
C8 N8 C13 C12 175.3(4) . . . . ?
C8 N8 C9 C10 -175.2(4) . . . . ?
C12 C11 C14 C18 36.1(5) . . . . ?
C12 C11 C14 C15 -146.0(4) . . . . ?
C12 C11 C10 C9 -4.2(6) . . . . ?
C9 N8 C13 C12 -4.1(6) . . . . ?
C9 N8 C8 C7 118.2(4) . . . . ?
C16 N7 C17 C18 2.3(6) . . . . ?
C16 N7 C19 C20 111.1(4) . . . . ?
C15 C14 C18 C17 -1.4(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.292 0.750 49.2 8.7 ?
2 0.000 0.708 0.250 49.2 8.6 ?
3 0.250 0.250 0.000 42.6 3.4 ?
4 0.250 0.750 0.500 42.6 3.4 ?
5 0.500 0.208 0.250 49.2 8.6 ?
6 0.500 0.792 0.750 49.2 8.7 ?
7 0.750 0.250 0.500 42.6 3.4 ?
8 0.750 0.750 0.000 42.6 3.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_co-dy-3
_database_code_depnum_ccdc_archive 'CCDC 2020094'
loop_
_audit_author_name
_audit_author_address
'Li menghua'
;Fuzhou University
China
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H20 Dy N2 O8, C6 Co N6, H2 O'
_chemical_formula_sum            'C20 H22 Co Dy N8 O9'
_chemical_formula_weight         739.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.279(5)
_cell_length_b                   11.3714(10)
_cell_length_c                   21.267(4)
_cell_angle_alpha                90
_cell_angle_beta                 130.46(3)
_cell_angle_gamma                90
_cell_volume                     5756(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7937
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7470
_cell_measurement_theta_min      1.9250
_shelx_estimated_absorpt_T_max   0.680
_shelx_estimated_absorpt_T_min   0.489
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1530
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22758
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.917
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00   6.00   0.50   10.00    --    5.00  28.00 -43.00   74
  2  ω    -18.00  15.00   0.50   10.00    --    5.00  55.00-150.00   66
  3  ω      5.00  31.00   0.50   10.00    --   -9.60  43.00 150.00   52
  4  ω     34.00  59.00   0.50   10.00    --   -9.60  43.00 150.00   50
  5  ω    -99.00  -8.00   0.50   10.00    --   -9.60  43.00 150.00  182
  6  ω    -94.00  75.00   0.50   10.00    --   -9.60  55.00-120.00  338
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0246652000
_diffrn_orient_matrix_UB_12      0.0201527000
_diffrn_orient_matrix_UB_13      -0.0080670000
_diffrn_orient_matrix_UB_21      0.0164846000
_diffrn_orient_matrix_UB_22      0.0208223000
_diffrn_orient_matrix_UB_23      0.0412604000
_diffrn_orient_matrix_UB_31      0.0027451000
_diffrn_orient_matrix_UB_32      0.0552793000
_diffrn_orient_matrix_UB_33      -0.0123254000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3784
_reflns_number_total             5090
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.085
_refine_diff_density_min         -3.583
_refine_diff_density_rms         0.337
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1880P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Dy3-H7a \\sim Dy3-H7b
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Free rotating group:
 O7(H7a,H7b), O9(H9a,H9b)
4.b Rotating group:
 O5(H5a,H5b), O8(H8a,H8b), O2(H2a,H2b)
4.c Secondary CH2 refined with riding coordinates:
 C2(H2c,H2d), C13(H13a,H13b)
4.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C11(H11), C9(H9), C10(H10), C7(H7), C3(H3), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy3 Dy 0.57522(2) 0.05202(4) 0.51079(3) 0.0355(3) Uani 1 1 d D . . . .
Co02 Co 0.36184(6) 0.47535(14) 0.21329(8) 0.0374(4) Uani 1 1 d . . . . .
O3 O 0.3989(3) 0.0346(7) 0.3661(5) 0.051(2) Uani 1 1 d . . . . .
N8 N 0.0656(3) -0.1367(8) -0.0126(5) 0.037(2) Uani 1 1 d . . . . .
O7 O 0.6549(3) 0.1687(8) 0.6145(5) 0.053(2) Uani 1 1 d G . . . .
H7A H 0.641153 0.226718 0.621319 0.079 Uiso 1 1 d DG U . . .
H7B H 0.666053 0.197921 0.590557 0.079 Uiso 1 1 d DG U . . .
O5 O 0.5684(3) 0.2376(9) 0.4499(6) 0.076(3) Uani 1 1 d . . . . .
H5A H 0.535083 0.245679 0.401525 0.113 Uiso 1 1 d R U . . .
H5B H 0.590832 0.239104 0.438759 0.113 Uiso 1 1 d R U . . .
O1 O -0.0448(3) -0.3196(8) -0.0611(5) 0.057(2) Uani 1 1 d . . . . .
O8 O 0.6589(4) -0.0574(8) 0.5706(6) 0.061(2) Uani 1 1 d . . . . .
H8A H 0.683517 -0.013254 0.575138 0.091 Uiso 1 1 d R U . . .
H8B H 0.652387 -0.113166 0.537292 0.091 Uiso 1 1 d R U . . .
N7 N 0.3459(4) -0.0010(9) 0.2031(5) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.3526(4) 0.6248(10) 0.3225(6) 0.059(3) Uani 1 1 d . . . . .
C19 C 0.3567(4) 0.5662(9) 0.2820(6) 0.037(2) Uani 1 1 d . . . . .
O6 O 0.0379(3) -0.3601(8) -0.0287(5) 0.057(2) Uani 1 1 d . . . . .
O9 O 0.7317(4) -0.0986(12) 0.7309(7) 0.081(3) Uani 1 1 d G . . . .
H9A H 0.716876 -0.052224 0.690136 0.122 Uiso 1 1 d G U . . .
H9B H 0.728770 -0.069121 0.764701 0.122 Uiso 1 1 d G U . . .
C8 C 0.2348(4) -0.0598(9) 0.1059(6) 0.034(2) Uani 1 1 d . . . . .
C5 C 0.1753(4) -0.0896(10) 0.0626(5) 0.036(2) Uani 1 1 d . . . . .
C1 C 0.0003(4) -0.2941(10) -0.0448(6) 0.040(2) Uani 1 1 d . . . . .
O4 O 0.4806(3) 0.0750(9) 0.3989(5) 0.064(3) Uani 1 1 d . . . . .
C4 C 0.1616(4) -0.1360(12) 0.1076(6) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.189628 -0.151502 0.163638 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2498(5) 0.0385(10) 0.0892(7) 0.047(3) Uani 1 1 d . . . . .
H12 H 0.222612 0.085826 0.044644 0.056 Uiso 1 1 calc R U . . .
N3 N 0.4706(5) 0.3713(14) 0.3666(7) 0.085(4) Uani 1 1 d . . . . .
O2 O 0.5733(5) 0.0070(10) 0.4008(6) 0.080(3) Uani 1 1 d . . . . .
H2A H 0.568748 0.059876 0.362081 0.120 Uiso 1 1 d R U . . .
H2B H 0.577017 -0.068342 0.385134 0.120 Uiso 1 1 d R U . . .
C11 C 0.3061(5) 0.0687(10) 0.1391(7) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.316594 0.137385 0.128507 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3679(6) 0.3734(13) 0.1467(7) 0.060(3) Uani 1 1 d . . . . .
C9 C 0.2779(4) -0.1381(10) 0.1701(6) 0.041(2) Uani 1 1 d . . . . .
H9 H 0.268729 -0.209952 0.179569 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3331(4) -0.1026(11) 0.2169(6) 0.047(3) Uani 1 1 d . . . . .
H10 H 0.361649 -0.151212 0.258788 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4049(5) 0.5965(12) 0.2186(6) 0.049(3) Uani 1 1 d . . . . .
C14 C 0.4302(4) 0.0479(9) 0.3494(7) 0.038(3) Uani 1 1 d . . . . .
C2 C 0.0078(4) -0.1673(10) -0.0496(7) 0.046(3) Uani 1 1 d . . . . .
H2C H -0.017611 -0.143321 -0.107141 0.056 Uiso 1 1 calc R U . . .
H2D H -0.002222 -0.123839 -0.021555 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4288(6) 0.4106(10) 0.3089(8) 0.050(3) Uani 1 1 d . . . . .
N5 N 0.3729(5) 0.3109(11) 0.1094(7) 0.073(3) Uani 1 1 d . . . . .
C7 C 0.0780(5) -0.0935(13) -0.0573(6) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.049770 -0.082531 -0.113879 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1071(5) -0.1589(11) 0.0694(6) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.097959 -0.190290 0.099687 0.058 Uiso 1 1 calc R U . . .
N4 N 0.4294(6) 0.6830(13) 0.2241(7) 0.081(4) Uani 1 1 d . . . . .
C13 C 0.4046(5) 0.0372(13) 0.2585(7) 0.058(4) Uani 1 1 d . . . . .
H13A H 0.407055 0.112867 0.239980 0.069 Uiso 1 1 calc R U . . .
H13B H 0.426537 -0.018622 0.255202 0.069 Uiso 1 1 calc R U . . .
C6 C 0.1309(5) -0.0660(12) -0.0209(7) 0.063(4) Uani 1 1 d . . . . .
H6 H 0.138510 -0.030057 -0.051907 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3157(6) 0.3630(14) 0.2081(7) 0.067(4) Uani 1 1 d . . . . .
N6 N 0.2577(7) 0.5909(19) 0.0615(8) 0.126(7) Uani 1 1 d . . . . .
C17 C 0.2970(6) 0.5435(13) 0.1187(8) 0.063(4) Uani 1 1 d . . . . .
N1 N 0.2835(6) 0.2973(14) 0.2007(8) 0.084(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy3 O3 2.394(7) 5_656 ?
Dy3 O7 2.389(8) . ?
Dy3 O5 2.412(9) . ?
Dy3 O1 2.346(7) 4 ?
Dy3 O8 2.387(8) . ?
Dy3 O6 2.359(9) 8_546 ?
Dy3 O4 2.314(8) . ?
Dy3 O2 2.355(9) . ?
Co02 C19 1.880(11) . ?
Co02 C16 1.933(14) . ?
Co02 C18 1.878(13) . ?
Co02 C20 1.880(13) . ?
Co02 C15 1.875(13) . ?
Co02 C17 1.862(15) . ?
O3 C14 1.249(13) . ?
N8 C2 1.470(13) . ?
N8 C7 1.333(13) . ?
N8 C3 1.360(13) . ?
O7 H7A 0.8494 . ?
O7 H7B 0.8496 . ?
O5 H5A 0.8724 . ?
O5 H5B 0.8741 . ?
O1 C1 1.248(12) . ?
O8 H8A 0.8705 . ?
O8 H8B 0.8710 . ?
N7 C11 1.353(15) . ?
N7 C10 1.318(16) . ?
N7 C13 1.463(14) . ?
N2 C19 1.159(13) . ?
O6 C1 1.240(14) . ?
O9 H9A 0.8497 . ?
O9 H9B 0.8497 . ?
C8 C5 1.484(14) . ?
C8 C12 1.346(15) . ?
C8 C9 1.444(15) . ?
C5 C4 1.381(14) . ?
C5 C6 1.397(15) . ?
C1 C2 1.475(16) . ?
O4 C14 1.237(13) . ?
C4 H4 0.9300 . ?
C4 C3 1.356(15) . ?
C12 H12 0.9300 . ?
C12 C11 1.385(16) . ?
N3 C20 1.155(16) . ?
O2 H2A 0.9535 . ?
O2 H2B 0.9544 . ?
C11 H11 0.9300 . ?
C16 N5 1.148(16) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(14) . ?
C10 H10 0.9300 . ?
C18 N4 1.205(17) . ?
C14 C13 1.544(16) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.330(17) . ?
C3 H3 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C6 H6 0.9300 . ?
C15 N1 1.182(18) . ?
N6 C17 1.16(2) . ?

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
O3 Dy3 O5 142.8(3) 5_656 . ?
O7 Dy3 O3 79.0(3) . 5_656 ?
O7 Dy3 O5 71.7(3) . . ?
O1 Dy3 O3 72.9(3) 4 5_656 ?
O1 Dy3 O7 73.9(3) 4 . ?
O1 Dy3 O5 77.3(3) 4 . ?
O1 Dy3 O8 135.3(3) 4 . ?
O1 Dy3 O6 118.9(3) 4 8_546 ?
O1 Dy3 O2 146.2(4) 4 . ?
O8 Dy3 O3 74.1(3) . 5_656 ?
O8 Dy3 O7 70.8(3) . . ?
O8 Dy3 O5 115.3(3) . . ?
O6 Dy3 O3 75.3(3) 8_546 5_656 ?
O6 Dy3 O7 145.3(3) 8_546 . ?
O6 Dy3 O5 140.2(3) 8_546 . ?
O6 Dy3 O8 80.0(3) 8_546 . ?
O4 Dy3 O3 118.0(3) . 5_656 ?
O4 Dy3 O7 139.4(3) . . ?
O4 Dy3 O5 75.0(3) . . ?
O4 Dy3 O1 76.8(3) . 4 ?
O4 Dy3 O8 146.7(4) . . ?
O4 Dy3 O6 74.4(3) . 8_546 ?
O4 Dy3 O2 79.2(4) . . ?
O2 Dy3 O3 140.3(4) . 5_656 ?
O2 Dy3 O7 112.1(3) . . ?
O2 Dy3 O5 73.8(4) . . ?
O2 Dy3 O8 74.3(4) . . ?
O2 Dy3 O6 76.0(3) . 8_546 ?
C19 Co02 C16 176.4(5) . . ?
C18 Co02 C19 88.3(5) . . ?
C18 Co02 C16 94.4(5) . . ?
C18 Co02 C20 88.3(5) . . ?
C20 Co02 C19 88.3(4) . . ?
C20 Co02 C16 89.3(5) . . ?
C15 Co02 C19 88.3(5) . . ?
C15 Co02 C16 89.2(5) . . ?
C15 Co02 C18 175.7(6) . . ?
C15 Co02 C20 94.1(6) . . ?
C17 Co02 C19 91.6(5) . . ?
C17 Co02 C16 90.8(6) . . ?
C17 Co02 C18 89.8(6) . . ?
C17 Co02 C20 178.1(6) . . ?
C17 Co02 C15 87.9(6) . . ?
C14 O3 Dy3 126.1(7) . 5_656 ?
C7 N8 C2 122.1(9) . . ?
C7 N8 C3 120.3(9) . . ?
C3 N8 C2 117.6(9) . . ?
Dy3 O7 H7A 104.3 . . ?
Dy3 O7 H7B 104.5 . . ?
H7A O7 H7B 104.4 . . ?
Dy3 O5 H5A 110.3 . . ?
Dy3 O5 H5B 110.8 . . ?
H5A O5 H5B 103.5 . . ?
C1 O1 Dy3 137.5(7) . 4_545 ?
Dy3 O8 H8A 110.1 . . ?
Dy3 O8 H8B 110.4 . . ?
H8A O8 H8B 103.5 . . ?
C11 N7 C13 119.4(10) . . ?
C10 N7 C11 121.5(9) . . ?
C10 N7 C13 119.0(10) . . ?
N2 C19 Co02 177.9(11) . . ?
C1 O6 Dy3 145.1(7) . 8_445 ?
H9A O9 H9B 109.4 . . ?
C12 C8 C5 122.5(10) . . ?
C12 C8 C9 119.4(10) . . ?
C9 C8 C5 118.1(9) . . ?
C4 C5 C8 119.0(8) . . ?
C4 C5 C6 117.0(9) . . ?
C6 C5 C8 123.9(9) . . ?
O1 C1 C2 114.2(10) . . ?
O6 C1 O1 129.3(11) . . ?
O6 C1 C2 116.5(9) . . ?
C14 O4 Dy3 156.9(8) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.5(9) . . ?
C3 C4 H4 120.2 . . ?
C8 C12 H12 120.3 . . ?
C8 C12 C11 119.4(11) . . ?
C11 C12 H12 120.3 . . ?
Dy3 O2 H2A 128.0 . . ?
Dy3 O2 H2B 127.8 . . ?
H2A O2 H2B 104.3 . . ?
N7 C11 C12 120.5(10) . . ?
N7 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
N5 C16 Co02 177.7(13) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.7(10) . . ?
C10 C9 H9 121.2 . . ?
N7 C10 C9 121.0(10) . . ?
N7 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N4 C18 Co02 172.1(12) . . ?
O3 C14 C13 118.7(9) . . ?
O4 C14 O3 126.0(11) . . ?
O4 C14 C13 115.2(10) . . ?
N8 C2 C1 112.9(9) . . ?
N8 C2 H2C 109.0 . . ?
N8 C2 H2D 109.0 . . ?
C1 C2 H2C 109.0 . . ?
C1 C2 H2D 109.0 . . ?
H2C C2 H2D 107.8 . . ?
N3 C20 Co02 177.9(11) . . ?
N8 C7 H7 120.0 . . ?
C6 C7 N8 119.9(10) . . ?
C6 C7 H7 120.0 . . ?
N8 C3 H3 119.5 . . ?
C4 C3 N8 121.1(9) . . ?
C4 C3 H3 119.5 . . ?
N7 C13 C14 113.1(9) . . ?
N7 C13 H13A 109.0 . . ?
N7 C13 H13B 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.1(10) . . ?
C7 C6 H6 119.0 . . ?
N1 C15 Co02 175.2(16) . . ?
N6 C17 Co02 176.9(17) . . ?

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
Dy3 O3 C14 O4 -37.9(15) 5_656 . . . ?
Dy3 O3 C14 C13 145.9(8) 5_656 . . . ?
Dy3 O1 C1 O6 43.8(18) 4_545 . . . ?
Dy3 O1 C1 C2 -139.4(9) 4_545 . . . ?
Dy3 O6 C1 O1 -16(2) 8_445 . . . ?
Dy3 O6 C1 C2 167.2(9) 8_445 . . . ?
Dy3 O4 C14 O3 66(3) . . . . ?
Dy3 O4 C14 C13 -118(2) . . . . ?
O3 C14 C13 N7 -6.4(16) . . . . ?
N8 C7 C6 C5 5(2) . . . . ?
O1 C1 C2 N8 167.1(9) . . . . ?
O6 C1 C2 N8 -15.7(14) . . . . ?
C8 C5 C4 C3 177.2(11) . . . . ?
C8 C5 C6 C7 -179.6(13) . . . . ?
C8 C12 C11 N7 1.3(17) . . . . ?
C8 C9 C10 N7 -0.3(16) . . . . ?
C5 C8 C12 C11 171.7(10) . . . . ?
C5 C8 C9 C10 -172.2(9) . . . . ?
C5 C4 C3 N8 -0.1(19) . . . . ?
O4 C14 C13 N7 177.0(11) . . . . ?
C4 C5 C6 C7 -4(2) . . . . ?
C12 C8 C5 C4 -139.0(12) . . . . ?
C12 C8 C5 C6 36.3(17) . . . . ?
C12 C8 C9 C10 5.8(15) . . . . ?
C11 N7 C10 C9 -4.8(17) . . . . ?
C11 N7 C13 C14 120.9(11) . . . . ?
C9 C8 C5 C4 38.9(15) . . . . ?
C9 C8 C5 C6 -145.8(12) . . . . ?
C9 C8 C12 C11 -6.2(16) . . . . ?
C10 N7 C11 C12 4.4(17) . . . . ?
C10 N7 C13 C14 -59.0(15) . . . . ?
C2 N8 C7 C6 179.3(13) . . . . ?
C2 N8 C3 C4 178.3(11) . . . . ?
C7 N8 C2 C1 115.6(12) . . . . ?
C7 N8 C3 C4 1.1(18) . . . . ?
C3 N8 C2 C1 -61.6(13) . . . . ?
C3 N8 C7 C6 -4(2) . . . . ?
C13 N7 C11 C12 -175.5(11) . . . . ?
C13 N7 C10 C9 175.1(10) . . . . ?
C6 C5 C4 C3 1.5(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.207 0.250 45.4 15.0 ?
2 0.000 0.207 0.750 45.4 15.0 ?
3 0.000 0.377 0.250 11.3 15.2 ?
4 0.000 0.623 0.750 11.3 15.3 ?
5 0.159 0.305 0.424 20.0 15.2 ?
6 0.159 0.695 0.924 20.0 15.2 ?
7 0.250 0.250 1.000 40.2 1.4 ?
8 0.250 0.750 0.500 40.2 1.4 ?
9 0.341 0.195 0.576 20.0 15.7 ?
10 0.341 0.805 0.076 20.0 15.7 ?
11 0.500 0.293 0.250 45.4 15.0 ?
12 0.500 0.707 0.750 45.4 15.0 ?
13 0.500 0.123 0.750 11.3 15.3 ?
14 0.500 0.877 0.250 11.3 15.2 ?
15 0.659 0.195 0.924 20.0 15.2 ?
16 0.659 0.805 0.424 20.0 15.2 ?
17 0.750 0.250 0.500 40.2 1.4 ?
18 0.750 0.750 1.000 40.2 1.4 ?
19 0.841 0.305 0.076 20.0 15.7 ?
20 0.841 0.695 0.576 20.0 15.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.110
_oxdiff_exptl_absorpt_empirical_full_min 0.567
# start Validation Reply Form
_vrf_PLAT417_co-dy-3             
;
PROBLEM:  Short Inter D-H..H-D H8A ..H9A . 1.99 Ang. 
RESPONSE:  This problem is probably a consequence of the disorder water solvent.
;
_vrf_PLAT420_co-dy-3             
;
PROBLEM:   D-H Without Acceptor O2 --H2A. 
D-H Without Acceptor O2 --H2B.
D-H Without Acceptor O7 --H7B.
D-H Without Acceptor O8 --H8A.
D-H Without Acceptor O8 --H8B.
D-H Without Acceptor O9 --H9B. 
RESPONSE:  This problem is probably a consequence of the disorder solvents 
in the cavity, which can't be determained.
;
