# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2308689'
loop_
_audit_author_name
_audit_author_address
'Qi Yue'
;East China Normal University
China
;
_audit_update_record             
;
2023-11-17 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H42 Cu N4 O8'
_chemical_formula_weight         674.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           95
_space_group_name_H-M_alt        'P 43 2 2'
_space_group_name_Hall           'P 4cw 2c'

_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+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+1/4'
'-y, -x, -z+3/4'

_cell_length_a                   15.95510(10)
_cell_length_b                   15.95510(10)
_cell_length_c                   14.6859(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3738.52(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18894
_cell_measurement_theta_min      3.8870
_cell_measurement_theta_max      74.0920

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             1420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.230
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40089
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.918
_diffrn_reflns_theta_max         67.045
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3341
_reflns_number_gt                3218
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.707
_reflns_Friedel_fraction_max     1.001
_reflns_Friedel_fraction_full    0.987

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0775P)²+5.3162P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1313 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.008(13)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         3341
_refine_ls_number_parameters     212
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1405
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.162
_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
Cu1 Cu 0.5000 0.93602(5) 0.5000 0.0223(3) Uani 1 2 d S T P . .
O1 O 0.2088(2) 0.8760(3) 0.5754(4) 0.0546(13) Uani 1 1 d . . . . .
O2 O 0.3596(2) 0.8252(2) 0.3954(2) 0.0320(8) Uani 1 1 d . . . . .
O3 O 0.41997(19) 0.8490(2) 0.5309(2) 0.0270(7) Uani 1 1 d . . . . .
O4 O 0.4770(3) 0.9370(3) 0.3219(3) 0.0487(10) Uani 1 1 d D . . . .
N1 N 0.2255(2) 0.7543(2) 0.4997(3) 0.0288(8) Uani 1 1 d . U . . .
H1B H 0.2044 0.7171 0.4641 0.035 Uiso 1 1 calc R U . . .
N2 N 0.5875(2) 1.0241(2) 0.4802(3) 0.0258(8) Uani 1 1 d . . . . .
C1 C 0.0430(3) 0.7406(3) 0.5040(4) 0.0303(9) Uani 1 1 d . U . . .
H1A H 0.0720 0.6900 0.5052 0.036 Uiso 1 1 calc R U . . .
C2 C 0.0867(3) 0.8151(3) 0.5102(4) 0.0352(10) Uani 1 1 d . U . . .
C3 C 0.0435(3) 0.8896(3) 0.5081(5) 0.0478(12) Uani 1 1 d . U . . .
H3A H 0.0716 0.9399 0.5172 0.057 Uiso 1 1 calc R U . . .
C4 C 0.1786(3) 0.8170(3) 0.5288(4) 0.0357(10) Uani 1 1 d . U . . .
C5 C 0.3131(3) 0.7482(3) 0.5277(4) 0.0330(9) Uani 1 1 d . U . . .
H5A H 0.3162 0.7590 0.5933 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3472(3) 0.6601(3) 0.5098(5) 0.0418(11) Uani 1 1 d . U . . .
H6A H 0.3501 0.6524 0.4443 0.050 Uiso 1 1 calc R U . . .
H6B H 0.4041 0.6580 0.5328 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3007(5) 0.5875(5) 0.5486(6) 0.0646(16) Uani 1 1 d D U . . .
H7A H 0.2437 0.5889 0.5240 0.078 Uiso 1 1 calc R U . . .
C8 C 0.3388(7) 0.5050(6) 0.5223(8) 0.099(3) Uani 1 1 d . U . . .
H8A H 0.3079 0.4603 0.5504 0.148 Uiso 1 1 calc R U . . .
H8B H 0.3960 0.5031 0.5424 0.148 Uiso 1 1 calc R U . . .
H8C H 0.3368 0.4987 0.4573 0.148 Uiso 1 1 calc R U . . .
C9 C 0.2943(7) 0.5900(6) 0.6479(7) 0.094(2) Uani 1 1 d D U . . .
H9A H 0.2705 0.6426 0.6663 0.141 Uiso 1 1 calc R U . . .
H9B H 0.3491 0.5841 0.6741 0.141 Uiso 1 1 calc R U . . .
H9C H 0.2591 0.5450 0.6684 0.141 Uiso 1 1 calc R U . . .
C10 C 0.3682(3) 0.8123(3) 0.4790(3) 0.0280(9) Uani 1 1 d . U . . .
C11 C 0.6634(3) 1.0204(3) 0.5198(4) 0.0335(10) Uani 1 1 d . U . . .
H11A H 0.6747 0.9765 0.5596 0.040 Uiso 1 1 calc R U . . .
C12 C 0.7253(3) 1.0788(3) 0.5040(4) 0.0373(10) Uani 1 1 d . U . . .
H12A H 0.7766 1.0746 0.5337 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7107(4) 1.1433(4) 0.4440(4) 0.0387(10) Uani 1 1 d . U . . .
C14 C 0.6326(4) 1.1467(4) 0.4029(4) 0.0401(10) Uani 1 1 d . U . . .
H14A H 0.6205 1.1893 0.3618 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5730(3) 1.0873(3) 0.4226(4) 0.0369(10) Uani 1 1 d . U . . .
H15A H 0.5207 1.0912 0.3949 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7779(4) 1.2085(4) 0.4241(4) 0.0469(11) Uani 1 1 d . U . . .
H16A H 0.7619 1.2612 0.4520 0.056 Uiso 1 1 calc R U . . .
H16B H 0.8302 1.1906 0.4517 0.056 Uiso 1 1 calc R U . . .
H4A H 0.437(4) 0.904(4) 0.330(7) 0.10(3) Uiso 1 1 d D . . . .
H4B H 0.517(4) 0.906(5) 0.303(7) 0.11(4) Uiso 1 1 d 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
Cu1 O3 1.941(3) 5_656 ?
Cu1 O3 1.941(3) . ?
Cu1 N2 2.002(4) . ?
Cu1 N2 2.002(4) 5_656 ?
O1 C4 1.260(7) . ?
O2 C10 1.252(6) . ?
O3 C10 1.267(6) . ?
O4 H4A 0.84(3) . ?
O4 H4B 0.85(3) . ?
N1 C4 1.320(6) . ?
N1 C5 1.461(6) . ?
N1 H1B 0.8600 . ?
N2 C15 1.335(6) . ?
N2 C11 1.346(7) . ?
C1 C1 1.379(8) 5_556 ?
C1 C2 1.381(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.374(7) . ?
C2 C4 1.491(7) . ?
C3 C3 1.407(11) 5_556 ?
C3 H3A 0.9300 . ?
C5 C10 1.527(6) . ?
C5 C6 1.529(7) . ?
C5 H5A 0.9800 . ?
C6 C7 1.489(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C9 1.462(12) . ?
C7 C8 1.500(12) . ?
C7 H7A 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.377(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.374(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.386(8) . ?
C13 C16 1.522(7) . ?
C14 C15 1.373(7) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C16 1.474(12) 8_775 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?

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 Cu1 O3 88.59(19) 5_656 . ?
O3 Cu1 N2 90.58(14) 5_656 . ?
O3 Cu1 N2 174.39(15) . . ?
O3 Cu1 N2 174.39(15) 5_656 5_656 ?
O3 Cu1 N2 90.58(14) . 5_656 ?
N2 Cu1 N2 90.8(2) . 5_656 ?
C10 O3 Cu1 128.2(3) . . ?
H4A O4 H4B 104(4) . . ?
C4 N1 C5 120.2(4) . . ?
C4 N1 H1B 119.9 . . ?
C5 N1 H1B 119.9 . . ?
C15 N2 C11 117.5(4) . . ?
C15 N2 Cu1 120.1(3) . . ?
C11 N2 Cu1 122.3(3) . . ?
C1 C1 C2 120.6(3) 5_556 . ?
C1 C1 H1A 119.7 5_556 . ?
C2 C1 H1A 119.7 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 C4 118.7(5) . . ?
C1 C2 C4 121.7(5) . . ?
C2 C3 C3 119.9(3) . 5_556 ?
C2 C3 H3A 120.0 . . ?
C3 C3 H3A 120.0 5_556 . ?
O1 C4 N1 121.6(5) . . ?
O1 C4 C2 119.4(5) . . ?
N1 C4 C2 118.9(5) . . ?
N1 C5 C10 111.9(4) . . ?
N1 C5 C6 110.7(4) . . ?
C10 C5 C6 109.3(4) . . ?
N1 C5 H5A 108.3 . . ?
C10 C5 H5A 108.3 . . ?
C6 C5 H5A 108.3 . . ?
C7 C6 C5 118.2(5) . . ?
C7 C6 H6A 107.8 . . ?
C5 C6 H6A 107.8 . . ?
C7 C6 H6B 107.8 . . ?
C5 C6 H6B 107.8 . . ?
H6A C6 H6B 107.1 . . ?
C9 C7 C6 113.3(7) . . ?
C9 C7 C8 108.0(8) . . ?
C6 C7 C8 112.5(6) . . ?
C9 C7 H7A 107.6 . . ?
C6 C7 H7A 107.6 . . ?
C8 C7 H7A 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 O3 125.8(4) . . ?
O2 C10 C5 120.5(4) . . ?
O3 C10 C5 113.7(4) . . ?
N2 C11 C12 122.9(5) . . ?
N2 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C13 C12 C11 119.6(5) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C14 117.4(5) . . ?
C12 C13 C16 121.0(5) . . ?
C14 C13 C16 121.5(5) . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
N2 C15 C14 122.3(5) . . ?
N2 C15 H15A 118.8 . . ?
C14 C15 H15A 118.8 . . ?
C16 C16 C13 113.1(6) 8_775 . ?
C16 C16 H16A 109.0 8_775 . ?
C13 C16 H16A 109.0 . . ?
C16 C16 H16B 109.0 8_775 . ?
C13 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2308690'
loop_
_audit_author_name
_audit_author_address
'Qi Yue'
;East China Normal University
China
;
_audit_update_record             
;
2023-11-17 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H42 Co N4 O8'
_chemical_formula_weight         669.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'

_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+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   16.2614(3)
_cell_length_b                   16.2614(3)
_cell_length_c                   14.8555(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3928.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8831
_cell_measurement_theta_min      3.8370
_cell_measurement_theta_max      70.4440

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    3.811
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43540
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.844
_diffrn_reflns_theta_max         66.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_point_group_measured_fraction_full 0.854
_reflns_number_total             6072
_reflns_number_gt                5257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.661
_reflns_Friedel_fraction_max     0.720
_reflns_Friedel_fraction_full    0.710

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1140P)²+5.8057P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.066(9)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6072
_refine_ls_number_parameters     400
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.2084
_refine_ls_wR_factor_gt          0.2019
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.115
_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
Co1 Co 0.99115(7) 0.43549(7) 0.43036(10) 0.0275(3) Uani 1 1 d . . . . .
O7 O 1.0248(3) 0.4354(2) 0.5671(3) 0.0415(15) Uani 1 1 d D . . . .
H7A H 0.9972 0.4238 0.6135 0.062 Uiso 1 1 d DR U . . .
H7B H 1.0651 0.4018 0.5693 0.062 Uiso 1 1 d DR U . . .
O8 O 0.9541(3) 0.4368(2) 0.2927(3) 0.0407(15) Uani 1 1 d DR . . . .
H8A H 0.9330 0.3870 0.2772 0.061 Uiso 1 1 d DR U . . .
H8B H 1.0057 0.4270 0.2837 0.061 Uiso 1 1 d DR U . . .
N3 N 0.8993(4) 0.5265(4) 0.4565(5) 0.0347(17) Uani 1 1 d . . . . .
N4 N 0.5255(4) 0.9169(4) 0.6565(6) 0.0383(18) Uani 1 1 d . . . . .
C21 C 0.8233(5) 0.5220(5) 0.4221(7) 0.0406(19) Uani 1 1 d . U . . .
H21A H 0.8097 0.4766 0.3871 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7644(5) 0.5813(5) 0.4362(7) 0.0439(17) Uani 1 1 d . U . . .
H22A H 0.7118 0.5747 0.4126 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7838(6) 0.6513(6) 0.4861(7) 0.0462(17) Uani 1 1 d . U . . .
C24 C 0.8642(6) 0.6567(6) 0.5206(7) 0.0458(18) Uani 1 1 d . U . . .
H24A H 0.8811 0.7026 0.5530 0.055 Uiso 1 1 calc R U . . .
C25 C 0.9169(5) 0.5923(5) 0.5051(7) 0.0405(19) Uani 1 1 d . U . . .
H25A H 0.9691 0.5953 0.5307 0.049 Uiso 1 1 calc R U . . .
C26 C 0.7218(6) 0.7157(6) 0.5042(8) 0.0517(19) Uani 1 1 d . U . . .
H26A H 0.6699 0.6993 0.4776 0.062 Uiso 1 1 calc R U . . .
H26B H 0.7390 0.7664 0.4754 0.062 Uiso 1 1 calc R U . . .
C27 C 0.7093(6) 0.7312(6) 0.6019(8) 0.053(2) Uani 1 1 d . U . . .
H27A H 0.7615 0.7470 0.6283 0.064 Uiso 1 1 calc R U . . .
H27B H 0.6921 0.6803 0.6303 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6462(6) 0.7972(6) 0.6229(7) 0.0468(17) Uani 1 1 d . U . . .
C29 C 0.5802(5) 0.7830(5) 0.6770(7) 0.0446(17) Uani 1 1 d . U . . .
H29A H 0.5741 0.7312 0.7028 0.054 Uiso 1 1 calc R U . . .
C30 C 0.5222(5) 0.8421(5) 0.6949(7) 0.0387(18) Uani 1 1 d . U . . .
H30A H 0.4796 0.8300 0.7345 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5912(5) 0.9323(6) 0.6024(7) 0.042(2) Uani 1 1 d . U . . .
H31A H 0.5962 0.9845 0.5776 0.051 Uiso 1 1 calc R U . . .
C32 C 0.6504(6) 0.8755(6) 0.5824(7) 0.0449(18) Uani 1 1 d . U . . .
H32A H 0.6927 0.8883 0.5428 0.054 Uiso 1 1 calc R U . . .
O1 O 1.9079(3) 0.3426(3) 0.4595(4) 0.0376(15) Uani 1 1 d . . . . .
O2 O 1.8414(4) 0.3224(3) 0.3291(5) 0.0405(15) Uani 1 1 d . . . . .
O3 O 1.7048(4) 0.3609(4) 0.5215(5) 0.0493(17) Uani 1 1 d . . . . .
O4 O 1.2996(4) 0.3815(4) 0.3582(5) 0.0522(19) Uani 1 1 d . . . . .
O5 O 1.1464(3) 0.3278(3) 0.5317(4) 0.0366(14) Uani 1 1 d . . . . .
O6 O 1.0791(3) 0.3452(3) 0.4015(4) 0.0364(14) Uani 1 1 d . . . . .
C1 C 1.8540(4) 0.3082(5) 0.4117(7) 0.0355(18) Uani 1 1 d . U . . .
C2 C 1.8048(5) 0.2405(5) 0.4586(7) 0.0377(17) Uani 1 1 d . U . . .
H2BA H 1.8114 0.2466 0.5239 0.045 Uiso 1 1 calc R U . . .
C3 C 1.8374(5) 0.1557(5) 0.4306(8) 0.0450(18) Uani 1 1 d . U . . .
H3AA H 1.8321 0.1507 0.3658 0.054 Uiso 1 1 calc R U . . .
H3BA H 1.8956 0.1533 0.4448 0.054 Uiso 1 1 calc R U . . .
C4 C 1.7954(7) 0.0820(6) 0.4740(9) 0.059(2) Uani 1 1 d . U . . .
H4BA H 1.7367 0.0865 0.4604 0.070 Uiso 1 1 calc R U . . .
C5 C 1.8262(9) 0.0033(7) 0.4288(12) 0.087(4) Uani 1 1 d . U . . .
H5AA H 1.7990 -0.0434 0.4550 0.130 Uiso 1 1 calc R U . . .
H5BA H 1.8845 -0.0017 0.4376 0.130 Uiso 1 1 calc R U . . .
H5CA H 1.8144 0.0055 0.3656 0.130 Uiso 1 1 calc R U . . .
C6 C 1.8027(9) 0.0797(7) 0.5677(10) 0.076(3) Uani 1 1 d . U . . .
H6AA H 1.7744 0.0324 0.5906 0.113 Uiso 1 1 calc R U . . .
H6BA H 1.7790 0.1286 0.5930 0.113 Uiso 1 1 calc R U . . .
H6CA H 1.8598 0.0767 0.5839 0.113 Uiso 1 1 calc R U . . .
C7 C 1.6727(5) 0.3086(5) 0.4712(7) 0.0390(19) Uani 1 1 d . U . . .
C8 C 1.5825(5) 0.3099(5) 0.4507(7) 0.0414(16) Uani 1 1 d . U . . .
C9 C 1.5391(4) 0.2384(5) 0.4365(7) 0.0368(16) Uani 1 1 d . U . . .
H9AA H 1.5666 0.1883 0.4353 0.044 Uiso 1 1 calc R U . . .
C10 C 1.4538(4) 0.2409(5) 0.4238(7) 0.0367(16) Uani 1 1 d . U . . .
H10B H 1.4244 0.1928 0.4135 0.044 Uiso 1 1 calc R U . . .
C11 C 1.4139(5) 0.3155(5) 0.4269(7) 0.0396(16) Uani 1 1 d . U . . .
C12 C 1.4583(5) 0.3879(5) 0.4431(8) 0.0449(17) Uani 1 1 d . U . . .
H12B H 1.4311 0.4381 0.4457 0.054 Uiso 1 1 calc R U . . .
C13 C 1.5423(5) 0.3846(5) 0.4552(7) 0.0449(18) Uani 1 1 d . U . . .
H13B H 1.5718 0.4325 0.4664 0.054 Uiso 1 1 calc R U . . .
C14 C 1.3237(5) 0.3212(5) 0.4031(7) 0.0394(19) Uani 1 1 d . U . . .
C15 C 1.1353(5) 0.3143(5) 0.4506(7) 0.039(2) Uani 1 1 d . U . . .
C16 C 1.1917(5) 0.2550(5) 0.3990(8) 0.0455(19) Uani 1 1 d . U . . .
H16B H 1.1883 0.2684 0.3348 0.055 Uiso 1 1 calc R U . . .
C17 C 1.1573(6) 0.1679(6) 0.4126(10) 0.067(2) Uani 1 1 d D U . . .
H17C H 1.1746 0.1486 0.4715 0.080 Uiso 1 1 calc R U . . .
H17D H 1.0978 0.1714 0.4134 0.080 Uiso 1 1 calc R U . . .
C18 C 1.1821(10) 0.1034(9) 0.3432(12) 0.099(3) Uani 1 1 d D U . . .
H18B H 1.2237 0.0812 0.3843 0.119 Uiso 1 1 calc R U . . .
C19 C 1.2447(14) 0.1079(14) 0.2681(17) 0.162(6) Uani 1 1 d D U . . .
H19D H 1.2580 0.1644 0.2563 0.243 Uiso 1 1 calc R U . . .
H19E H 1.2222 0.0834 0.2147 0.243 Uiso 1 1 calc R U . . .
H19F H 1.2935 0.0789 0.2855 0.243 Uiso 1 1 calc R U . . .
C20 C 1.1406(3) 0.0249(4) 0.3407(5) 0.139(6) Uani 1 1 d . U . . .
H20A H 1.1634 -0.0082 0.2934 0.209 Uiso 1 1 calc R U . . .
H20B H 1.0830 0.0334 0.3297 0.209 Uiso 1 1 calc R U . . .
H20C H 1.1476 -0.0026 0.3974 0.209 Uiso 1 1 calc R U . . .
N1 N 1.7167(3) 0.2470(4) 0.4366(5) 0.0385(17) Uani 1 1 d R . . . .
H1A H 1.6938 0.2115 0.4018 0.046 Uiso 1 1 calc R U . . .
N2 N 1.2774(4) 0.2599(4) 0.4262(6) 0.0429(19) Uani 1 1 d . . . . .
H2A H 1.2979 0.2211 0.4585 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.074(5) 1_455 ?
Co1 O6 2.094(5) . ?
Co1 O7 2.103(5) . ?
Co1 N4 2.121(7) 3_754 ?
Co1 O8 2.133(5) . ?
Co1 N3 2.138(6) . ?
O7 H7A 0.8454 . ?
O7 H7B 0.8536 . ?
O8 H8A 0.9080 . ?
O8 H8B 0.8651 . ?
N3 C25 1.323(11) . ?
N3 C21 1.339(11) . ?
N4 C30 1.346(11) . ?
N4 C31 1.360(12) . ?
N4 Co1 2.121(7) 4_575 ?
C21 C22 1.375(11) . ?
C21 H21A 0.9300 . ?
C22 C23 1.396(13) . ?
C22 H22A 0.9300 . ?
C23 C24 1.406(13) . ?
C23 C26 1.478(13) . ?
C24 C25 1.373(12) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.487(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.518(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.360(14) . ?
C28 C32 1.410(14) . ?
C29 C30 1.372(12) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.365(13) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
O1 C1 1.259(10) . ?
O1 Co1 2.074(5) 1_655 ?
O2 C1 1.265(11) . ?
O3 C7 1.247(10) . ?
O4 C14 1.249(10) . ?
O5 C15 1.238(12) . ?
O6 C15 1.272(11) . ?
C1 C2 1.530(12) . ?
C2 N1 1.473(9) . ?
C2 C3 1.535(11) . ?
C2 H2BA 0.9800 . ?
C3 C4 1.522(13) . ?
C3 H3AA 0.9700 . ?
C3 H3BA 0.9700 . ?
C4 C6 1.397(18) . ?
C4 C5 1.530(16) . ?
C4 H4BA 0.9800 . ?
C5 H5AA 0.9600 . ?
C5 H5BA 0.9600 . ?
C5 H5CA 0.9600 . ?
C6 H6AA 0.9600 . ?
C6 H6BA 0.9600 . ?
C6 H6CA 0.9600 . ?
C7 N1 1.333(11) . ?
C7 C8 1.499(11) . ?
C8 C9 1.376(11) . ?
C8 C13 1.381(12) . ?
C9 C10 1.401(10) . ?
C9 H9AA 0.9300 . ?
C10 C11 1.376(11) . ?
C10 H10B 0.9300 . ?
C11 C12 1.401(12) . ?
C11 C14 1.511(11) . ?
C12 C13 1.379(12) . ?
C12 H12B 0.9300 . ?
C13 H13B 0.9300 . ?
C14 N2 1.296(11) . ?
C15 C16 1.537(12) . ?
C16 N2 1.453(11) . ?
C16 C17 1.536(14) . ?
C16 H16B 0.9800 . ?
C17 C18 1.525(16) . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C18 C20 1.444(16) . ?
C18 C19 1.513(19) . ?
C18 H18B 0.9800 . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
N1 H1A 0.8600 . ?
N2 H2A 0.8600 . ?

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
O1 Co1 O6 88.8(2) 1_455 . ?
O1 Co1 O7 88.2(2) 1_455 . ?
O6 Co1 O7 91.1(2) . . ?
O1 Co1 N4 175.6(3) 1_455 3_754 ?
O6 Co1 N4 88.2(2) . 3_754 ?
O7 Co1 N4 88.7(3) . 3_754 ?
O1 Co1 O8 91.3(2) 1_455 . ?
O6 Co1 O8 90.2(2) . . ?
O7 Co1 O8 178.6(2) . . ?
N4 Co1 O8 91.9(3) 3_754 . ?
O1 Co1 N3 90.6(2) 1_455 . ?
O6 Co1 N3 178.3(3) . . ?
O7 Co1 N3 90.4(2) . . ?
N4 Co1 N3 92.6(3) 3_754 . ?
O8 Co1 N3 88.3(2) . . ?
Co1 O7 H7A 130.6 . . ?
Co1 O7 H7B 103.8 . . ?
H7A O7 H7B 103.4 . . ?
Co1 O8 H8A 109.9 . . ?
Co1 O8 H8B 82.6 . . ?
H8A O8 H8B 99.4 . . ?
C25 N3 C21 116.9(7) . . ?
C25 N3 Co1 120.5(6) . . ?
C21 N3 Co1 122.6(6) . . ?
C30 N4 C31 116.6(7) . . ?
C30 N4 Co1 122.6(6) . 4_575 ?
C31 N4 Co1 120.8(6) . 4_575 ?
N3 C21 C22 123.2(9) . . ?
N3 C21 H21A 118.4 . . ?
C22 C21 H21A 118.4 . . ?
C21 C22 C23 119.6(8) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C22 C23 C24 117.1(8) . . ?
C22 C23 C26 121.3(8) . . ?
C24 C23 C26 121.6(9) . . ?
C25 C24 C23 118.2(9) . . ?
C25 C24 H24A 120.9 . . ?
C23 C24 H24A 120.9 . . ?
N3 C25 C24 125.0(8) . . ?
N3 C25 H25A 117.5 . . ?
C24 C25 H25A 117.5 . . ?
C23 C26 C27 113.0(9) . . ?
C23 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C23 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 114.4(9) . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 C32 116.3(8) . . ?
C29 C28 C27 122.3(9) . . ?
C32 C28 C27 121.3(9) . . ?
C28 C29 C30 122.5(9) . . ?
C28 C29 H29A 118.7 . . ?
C30 C29 H29A 118.7 . . ?
N4 C30 C29 121.6(9) . . ?
N4 C30 H30A 119.2 . . ?
C29 C30 H30A 119.2 . . ?
N4 C31 C32 123.9(9) . . ?
N4 C31 H31A 118.0 . . ?
C32 C31 H31A 118.0 . . ?
C31 C32 C28 118.9(9) . . ?
C31 C32 H32A 120.5 . . ?
C28 C32 H32A 120.5 . . ?
C1 O1 Co1 131.3(6) . 1_655 ?
C15 O6 Co1 130.5(6) . . ?
O1 C1 O2 125.4(8) . . ?
O1 C1 C2 115.3(9) . . ?
O2 C1 C2 119.3(7) . . ?
N1 C2 C1 110.8(7) . . ?
N1 C2 C3 109.9(7) . . ?
C1 C2 C3 110.0(7) . . ?
N1 C2 H2BA 108.7 . . ?
C1 C2 H2BA 108.7 . . ?
C3 C2 H2BA 108.7 . . ?
C4 C3 C2 116.0(8) . . ?
C4 C3 H3AA 108.3 . . ?
C2 C3 H3AA 108.3 . . ?
C4 C3 H3BA 108.3 . . ?
C2 C3 H3BA 108.3 . . ?
H3AA C3 H3BA 107.4 . . ?
C6 C4 C3 113.9(11) . . ?
C6 C4 C5 112.8(11) . . ?
C3 C4 C5 109.1(9) . . ?
C6 C4 H4BA 106.9 . . ?
C3 C4 H4BA 106.9 . . ?
C5 C4 H4BA 106.9 . . ?
C4 C5 H5AA 109.5 . . ?
C4 C5 H5BA 109.5 . . ?
H5AA C5 H5BA 109.5 . . ?
C4 C5 H5CA 109.5 . . ?
H5AA C5 H5CA 109.5 . . ?
H5BA C5 H5CA 109.5 . . ?
C4 C6 H6AA 109.5 . . ?
C4 C6 H6BA 109.5 . . ?
H6AA C6 H6BA 109.5 . . ?
C4 C6 H6CA 109.5 . . ?
H6AA C6 H6CA 109.5 . . ?
H6BA C6 H6CA 109.5 . . ?
O3 C7 N1 121.3(7) . . ?
O3 C7 C8 121.4(8) . . ?
N1 C7 C8 117.2(7) . . ?
C9 C8 C13 120.5(8) . . ?
C9 C8 C7 121.4(7) . . ?
C13 C8 C7 117.8(8) . . ?
C8 C9 C10 120.2(7) . . ?
C8 C9 H9AA 119.9 . . ?
C10 C9 H9AA 119.9 . . ?
C11 C10 C9 119.2(7) . . ?
C11 C10 H10B 120.4 . . ?
C9 C10 H10B 120.4 . . ?
C10 C11 C12 120.2(7) . . ?
C10 C11 C14 120.3(8) . . ?
C12 C11 C14 119.2(7) . . ?
C13 C12 C11 120.0(8) . . ?
C13 C12 H12B 120.0 . . ?
C11 C12 H12B 120.0 . . ?
C12 C13 C8 119.8(8) . . ?
C12 C13 H13B 120.1 . . ?
C8 C13 H13B 120.1 . . ?
O4 C14 N2 124.2(8) . . ?
O4 C14 C11 118.6(8) . . ?
N2 C14 C11 117.0(7) . . ?
O5 C15 O6 126.4(8) . . ?
O5 C15 C16 120.6(8) . . ?
O6 C15 C16 113.0(9) . . ?
N2 C16 C17 111.3(8) . . ?
N2 C16 C15 113.6(8) . . ?
C17 C16 C15 107.2(8) . . ?
N2 C16 H16B 108.2 . . ?
C17 C16 H16B 108.2 . . ?
C15 C16 H16B 108.2 . . ?
C18 C17 C16 116.7(11) . . ?
C18 C17 H17C 108.1 . . ?
C16 C17 H17C 108.1 . . ?
C18 C17 H17D 108.1 . . ?
C16 C17 H17D 108.1 . . ?
H17C C17 H17D 107.3 . . ?
C20 C18 C19 109.8(13) . . ?
C20 C18 C17 120.1(12) . . ?
C19 C18 C17 130.0(15) . . ?
C20 C18 H18B 90.8 . . ?
C19 C18 H18B 90.8 . . ?
C17 C18 H18B 90.8 . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C18 C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 N1 C2 119.3(7) . . ?
C7 N1 H1A 120.3 . . ?
C2 N1 H1A 120.3 . . ?
C14 N2 C16 121.8(7) . . ?
C14 N2 H2A 119.1 . . ?
C16 N2 H2A 119.1 . . ?

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.084

_shelxl_version_number           2013-2



