# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2042176'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2021-01-09 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H40 N4 O6 Zn2'
_chemical_formula_weight         635.36

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'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                   13.157(9)
_cell_length_b                   11.920(8)
_cell_length_c                   19.644(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.564(18)
_cell_angle_gamma                90
_cell_volume                     2921(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      22.89

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   0.309
_exptl_transmission_factor_max   0.714
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.687
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6174
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         27.185
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.769
_diffrn_measured_fraction_theta_full 0.739
_diffrn_reflns_Laue_measured_fraction_max 0.769
_diffrn_reflns_Laue_measured_fraction_full 0.739
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_point_group_measured_fraction_full 0.739
_reflns_number_total             3258
_reflns_number_gt                1334
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1737P)²] 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_number_reflns         3258
_refine_ls_number_parameters     176
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.2866
_refine_ls_wR_factor_gt          0.2427
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.49114(9) 0.49932(7) 0.57774(5) 0.0435(4) Uani 1 1 d . . . . .
O1 O 0.4001(4) 0.4574(6) 0.4763(3) 0.0490(13) Uani 1 1 d . . . . .
O2 O 0.5630(5) 0.3597(6) 0.6269(3) 0.0619(16) Uani 1 1 d . . . . .
O3 O 0.6043(7) 0.4625(6) 0.7254(4) 0.074(2) Uani 1 1 d . . . . .
N2 N 0.4655(5) 0.6734(6) 0.5996(4) 0.0505(16) Uani 1 1 d . . . . .
C4 C 0.3052(7) 0.5866(8) 0.6168(5) 0.058(2) Uani 1 1 d . . . . .
H4A H 0.260812 0.583192 0.647877 0.069 Uiso 1 1 calc R U . . .
H4B H 0.260175 0.606313 0.568789 0.069 Uiso 1 1 calc R U . . .
N1 N 0.3581(7) 0.4769(7) 0.6161(5) 0.0518(18) Uani 1 1 d D . . . .
C12 C 0.6021(7) 0.3726(8) 0.6943(5) 0.056(2) Uani 1 1 d . . . . .
C10 C 0.2380(8) 0.4745(8) 0.3785(5) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.276886 0.492125 0.347823 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1252(9) 0.4713(10) 0.3514(6) 0.074(3) Uani 1 1 d . . . . .
H9 H 0.090349 0.486598 0.303207 0.088 Uiso 1 1 calc R U . . .
C6 C 0.2321(7) 0.4213(7) 0.4960(4) 0.0519(19) Uani 1 1 d . . . . .
C7 C 0.1193(7) 0.4225(9) 0.4672(6) 0.069(3) Uani 1 1 d . . . . .
H7 H 0.078987 0.406994 0.497362 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2832(8) 0.3898(9) 0.5729(5) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.322458 0.320273 0.575121 0.077 Uiso 1 1 calc R U . . .
H5B H 0.227401 0.376201 0.594384 0.077 Uiso 1 1 calc R U . . .
C1 C 0.4151(8) 0.7324(8) 0.5304(5) 0.066(2) Uani 1 1 d . . . . .
H1A H 0.463381 0.731816 0.502628 0.099 Uiso 1 1 calc R U . . .
H1B H 0.349774 0.694979 0.504208 0.099 Uiso 1 1 calc R U . . .
H1C H 0.399675 0.808527 0.539696 0.099 Uiso 1 1 calc R U . . .
C2 C 0.5681(8) 0.7285(9) 0.6412(5) 0.070(3) Uani 1 1 d . . . . .
H2A H 0.599248 0.689104 0.685588 0.106 Uiso 1 1 calc R U . . .
H2B H 0.616777 0.726920 0.613707 0.106 Uiso 1 1 calc R U . . .
H2C H 0.554440 0.804876 0.651054 0.106 Uiso 1 1 calc R U . . .
C8 C 0.0666(7) 0.4458(11) 0.3959(6) 0.074(3) Uani 1 1 d . . . . .
H8 H -0.007885 0.444249 0.378143 0.088 Uiso 1 1 calc R U . . .
C13 C 0.6468(10) 0.2678(9) 0.7351(6) 0.094(4) Uani 1 1 d . . . . .
H13A H 0.638230 0.206350 0.702213 0.141 Uiso 1 1 calc R U . . .
H13B H 0.721589 0.278361 0.760706 0.141 Uiso 1 1 calc R U . . .
H13C H 0.609201 0.251759 0.768616 0.141 Uiso 1 1 calc R U . . .
C11 C 0.2921(6) 0.4514(7) 0.4506(4) 0.0466(17) Uani 1 1 d . . . . .
C3 C 0.3933(7) 0.6723(8) 0.6446(4) 0.058(2) Uani 1 1 d . . . . .
H3A H 0.361989 0.746051 0.644022 0.070 Uiso 1 1 calc R U . . .
H3B H 0.434607 0.654513 0.693831 0.070 Uiso 1 1 calc R U . . .
H1 H 0.375(5) 0.459(6) 0.6627(15) 0.031(17) 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
Zn1 O2 2.003(7) . ?
Zn1 O1 2.034(6) . ?
Zn1 O1 2.100(5) 5_666 ?
Zn1 N1 2.131(6) . ?
Zn1 N2 2.167(7) . ?
Zn1 Zn1 3.137(3) 5_666 ?
O1 C11 1.349(9) . ?
O2 C12 1.268(10) . ?
O3 C12 1.231(11) . ?
N2 C1 1.485(11) . ?
N2 C3 1.489(9) . ?
N2 C2 1.489(11) . ?
C4 N1 1.483(12) . ?
C4 C3 1.511(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N1 C5 1.496(13) . ?
N1 H1 0.90(2) . ?
C12 C13 1.499(13) . ?
C10 C11 1.396(13) . ?
C10 C9 1.408(14) . ?
C10 H10 0.9300 . ?
C9 C8 1.370(16) . ?
C9 H9 0.9300 . ?
C6 C7 1.410(13) . ?
C6 C11 1.413(11) . ?
C6 C5 1.492(13) . ?
C7 C8 1.380(15) . ?
C7 H7 0.9300 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C8 H8 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 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
O2 Zn1 O1 108.0(3) . . ?
O2 Zn1 O1 98.9(2) . 5_666 ?
O1 Zn1 O1 81.3(2) . 5_666 ?
O2 Zn1 N1 92.3(3) . . ?
O1 Zn1 N1 91.3(3) . . ?
O1 Zn1 N1 168.0(3) 5_666 . ?
O2 Zn1 N2 141.2(3) . . ?
O1 Zn1 N2 110.4(3) . . ?
O1 Zn1 N2 92.2(2) 5_666 . ?
N1 Zn1 N2 81.5(3) . . ?
O2 Zn1 Zn1 107.67(17) . 5_666 ?
O1 Zn1 Zn1 41.43(14) . 5_666 ?
O1 Zn1 Zn1 39.88(16) 5_666 5_666 ?
N1 Zn1 Zn1 132.0(3) . 5_666 ?
N2 Zn1 Zn1 104.61(17) . 5_666 ?
C11 O1 Zn1 126.9(4) . . ?
C11 O1 Zn1 129.1(5) . 5_666 ?
Zn1 O1 Zn1 98.7(2) . 5_666 ?
C12 O2 Zn1 112.0(6) . . ?
C1 N2 C3 111.4(7) . . ?
C1 N2 C2 110.9(7) . . ?
C3 N2 C2 108.4(6) . . ?
C1 N2 Zn1 108.9(5) . . ?
C3 N2 Zn1 106.1(5) . . ?
C2 N2 Zn1 111.1(6) . . ?
N1 C4 C3 106.9(8) . . ?
N1 C4 H4A 110.3 . . ?
C3 C4 H4A 110.3 . . ?
N1 C4 H4B 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
C4 N1 C5 113.0(8) . . ?
C4 N1 Zn1 109.5(5) . . ?
C5 N1 Zn1 110.7(5) . . ?
C4 N1 H1 99(5) . . ?
C5 N1 H1 109(5) . . ?
Zn1 N1 H1 115(5) . . ?
O3 C12 O2 124.2(9) . . ?
O3 C12 C13 121.1(8) . . ?
O2 C12 C13 114.7(9) . . ?
C11 C10 C9 120.9(8) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C8 C9 C10 120.3(10) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C7 C6 C11 118.2(8) . . ?
C7 C6 C5 119.1(7) . . ?
C11 C6 C5 122.7(7) . . ?
C8 C7 C6 122.2(8) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C6 C5 N1 113.8(7) . . ?
C6 C5 H5A 108.8 . . ?
N1 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
N1 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 C8 C7 119.3(9) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C11 C10 120.3(6) . . ?
O1 C11 C6 120.7(7) . . ?
C10 C11 C6 118.9(7) . . ?
N2 C3 C4 110.7(6) . . ?
N2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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 2042177'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2021-01-09 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H34 N10 O2 Zn2'
_chemical_formula_weight         601.33

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   8.3694(13)
_cell_length_b                   11.2558(18)
_cell_length_c                   15.878(3)
_cell_angle_alpha                104.975(4)
_cell_angle_beta                 101.287(4)
_cell_angle_gamma                97.972(4)
_cell_volume                     1388.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2.09
_cell_measurement_theta_max      22.77

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   0.361
_exptl_transmission_factor_max   0.703
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.765
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33650
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         25.179
_diffrn_reflns_theta_full        25.179
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4971
_reflns_number_gt                3481
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0866P)²+1.3477P] 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_number_reflns         4971
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1628
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.32436(7) 0.39774(5) 0.80939(3) 0.0473(2) Uani 1 1 d . . . . .
Zn2 Zn 0.07574(7) 0.14375(5) 0.68293(3) 0.0532(2) Uani 1 1 d . . . . .
N2 N 0.2638(5) 0.4758(4) 0.9353(3) 0.0510(10) Uani 1 1 d . . . . .
O2 O 0.2050(5) 0.2258(3) 0.8111(2) 0.0590(9) Uani 1 1 d . . . . .
O1 O 0.2185(4) 0.3072(3) 0.6807(2) 0.0559(9) Uani 1 1 d . . . . .
N4 N -0.1058(6) 0.1651(4) 0.5756(3) 0.0622(12) Uani 1 1 d . . . . .
N3 N -0.1461(6) 0.0436(5) 0.7099(3) 0.0750(14) Uani 1 1 d . . . . .
N8 N 0.1690(7) 0.0030(5) 0.6190(3) 0.0736(14) Uani 1 1 d . . . . .
N10 N 0.3471(9) -0.1101(7) 0.6811(5) 0.109(2) Uani 1 1 d . . . . .
N1 N 0.3159(5) 0.5880(4) 0.7979(3) 0.0577(11) Uani 1 1 d . . . . .
N5 N 0.5697(6) 0.4120(5) 0.8540(3) 0.0655(12) Uani 1 1 d . . . . .
C16 C 0.1317(6) 0.3934(5) 0.9549(3) 0.0559(12) Uani 1 1 d . . . . .
H16A H 0.030877 0.375982 0.907841 0.067 Uiso 1 1 calc R U . . .
H16B H 0.108542 0.436682 1.011121 0.067 Uiso 1 1 calc R U . . .
C17 C 0.1788(6) 0.2718(5) 0.9615(3) 0.0535(12) Uani 1 1 d . . . . .
C22 C 0.2172(7) 0.1931(5) 0.8875(3) 0.0565(13) Uani 1 1 d . . . . .
C21 C 0.2679(9) 0.0837(5) 0.8954(4) 0.0753(17) Uani 1 1 d . . . . .
H21 H 0.299015 0.032642 0.847710 0.090 Uiso 1 1 calc R U . . .
C20 C 0.2726(10) 0.0495(6) 0.9727(4) 0.089(2) Uani 1 1 d . . . . .
H20 H 0.306198 -0.024773 0.976268 0.107 Uiso 1 1 calc R U . . .
C19 C 0.2289(9) 0.1228(6) 1.0447(4) 0.0795(19) Uani 1 1 d . . . . .
H19 H 0.229731 0.098117 1.096285 0.095 Uiso 1 1 calc R U . . .
C18 C 0.1838(7) 0.2339(5) 1.0383(3) 0.0665(15) Uani 1 1 d . . . . .
H18 H 0.155769 0.285121 1.087110 0.080 Uiso 1 1 calc R U . . .
C4 C -0.2719(7) 0.1216(7) 0.5865(4) 0.087(2) Uani 1 1 d . . . . .
H4A H -0.352456 0.097871 0.529011 0.104 Uiso 1 1 calc R U . . .
H4B H -0.304235 0.188504 0.627733 0.104 Uiso 1 1 calc R U . . .
C3 C -0.2690(8) 0.0106(7) 0.6224(4) 0.092(2) Uani 1 1 d . . . . .
H3A H -0.378613 -0.018606 0.629733 0.111 Uiso 1 1 calc R U . . .
H3B H -0.241072 -0.057155 0.579670 0.111 Uiso 1 1 calc R U . . .
C2 C -0.2072(9) 0.1181(7) 0.7825(4) 0.096(2) Uani 1 1 d . . . . .
H2A H -0.125236 0.138056 0.838230 0.143 Uiso 1 1 calc R U . . .
H2B H -0.228168 0.194285 0.769971 0.143 Uiso 1 1 calc R U . . .
H2C H -0.308384 0.070822 0.786840 0.143 Uiso 1 1 calc R U . . .
C1 C -0.1145(11) -0.0741(7) 0.7308(5) 0.112(3) Uani 1 1 d . . . . .
H1A H -0.074293 -0.124001 0.683752 0.168 Uiso 1 1 calc R U . . .
H1B H -0.032868 -0.053336 0.786771 0.168 Uiso 1 1 calc R U . . .
H1C H -0.216013 -0.120587 0.735389 0.168 Uiso 1 1 calc R U . . .
C5 C -0.0823(7) 0.2901(5) 0.5619(4) 0.0720(16) Uani 1 1 d . . . . .
H5A H -0.087043 0.352524 0.615910 0.086 Uiso 1 1 calc R U . . .
H5B H -0.171287 0.291937 0.513164 0.086 Uiso 1 1 calc R U . . .
C6 C 0.0811(7) 0.3214(5) 0.5401(3) 0.0618(14) Uani 1 1 d . . . . .
C7 C 0.0910(11) 0.3436(6) 0.4596(4) 0.088(2) Uani 1 1 d . . . . .
H7 H -0.006041 0.342846 0.419051 0.106 Uiso 1 1 calc R U . . .
C8 C 0.2409(13) 0.3668(6) 0.4380(4) 0.105(3) Uani 1 1 d . . . . .
H8 H 0.245302 0.383957 0.384129 0.126 Uiso 1 1 calc R U . . .
C9 C 0.3853(11) 0.3646(6) 0.4967(5) 0.094(2) Uani 1 1 d . . . . .
H9 H 0.486700 0.376459 0.481322 0.112 Uiso 1 1 calc R U . . .
C10 C 0.3785(8) 0.3446(5) 0.5785(4) 0.0724(16) Uani 1 1 d . . . . .
H10 H 0.476170 0.344613 0.618269 0.087 Uiso 1 1 calc R U . . .
C11 C 0.2289(7) 0.3246(4) 0.6017(3) 0.0562(13) Uani 1 1 d . . . . .
N9 N 0.2596(7) -0.0510(5) 0.6528(3) 0.0661(12) Uani 1 1 d . . . . .
C15 C 0.2254(7) 0.6003(5) 0.9376(3) 0.0635(14) Uani 1 1 d . . . . .
H15A H 0.242770 0.650829 0.999441 0.076 Uiso 1 1 calc R U . . .
H15B H 0.109751 0.591114 0.907538 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3361(8) 0.6645(5) 0.8915(3) 0.0659(15) Uani 1 1 d . . . . .
H14A H 0.308738 0.745549 0.891820 0.079 Uiso 1 1 calc R U . . .
H14B H 0.451130 0.678436 0.924108 0.079 Uiso 1 1 calc R U . . .
C12 C 0.1563(8) 0.5950(5) 0.7420(4) 0.0775(17) Uani 1 1 d . . . . .
H12A H 0.143645 0.545164 0.681180 0.116 Uiso 1 1 calc R U . . .
H12B H 0.066481 0.563782 0.764898 0.116 Uiso 1 1 calc R U . . .
H12C H 0.155148 0.680710 0.743484 0.116 Uiso 1 1 calc R U . . .
C13 C 0.4520(8) 0.6364(5) 0.7607(4) 0.0755(17) Uani 1 1 d . . . . .
H13A H 0.437682 0.586014 0.699918 0.113 Uiso 1 1 calc R U . . .
H13B H 0.449304 0.721793 0.761895 0.113 Uiso 1 1 calc R U . . .
H13C H 0.557025 0.632737 0.796336 0.113 Uiso 1 1 calc R U . . .
N6 N 0.6760(7) 0.4273(4) 0.8165(3) 0.0654(12) Uani 1 1 d . . . . .
N7 N 0.7843(7) 0.4427(7) 0.7830(4) 0.103(2) Uani 1 1 d . . . . .
H2 H 0.343(7) 0.488(5) 0.981(3) 0.059(16) Uiso 1 1 d . . . . .
H4 H -0.093(7) 0.114(5) 0.529(4) 0.065(17) 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
Zn1 O1 1.991(3) . ?
Zn1 N5 2.006(5) . ?
Zn1 O2 2.060(3) . ?
Zn1 N2 2.153(4) . ?
Zn1 N1 2.205(4) . ?
Zn2 N8 1.993(5) . ?
Zn2 O2 2.013(3) . ?
Zn2 O1 2.062(3) . ?
Zn2 N4 2.138(5) . ?
Zn2 N3 2.210(5) . ?
N2 C15 1.474(6) . ?
N2 C16 1.477(6) . ?
N2 H2 0.85(5) . ?
O2 C22 1.347(6) . ?
O1 C11 1.336(6) . ?
N4 C4 1.467(7) . ?
N4 C5 1.471(7) . ?
N4 H4 0.85(5) . ?
N3 C2 1.464(8) . ?
N3 C3 1.481(8) . ?
N3 C1 1.491(9) . ?
N8 N9 1.170(7) . ?
N10 N9 1.159(7) . ?
N1 C14 1.475(6) . ?
N1 C12 1.477(7) . ?
N1 C13 1.483(7) . ?
N5 N6 1.180(7) . ?
C16 C17 1.498(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.388(7) . ?
C17 C22 1.399(7) . ?
C22 C21 1.384(8) . ?
C21 C20 1.372(8) . ?
C21 H21 0.9300 . ?
C20 C19 1.371(9) . ?
C20 H20 0.9300 . ?
C19 C18 1.378(9) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C4 C3 1.503(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 C6 1.492(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.380(8) . ?
C6 C11 1.409(7) . ?
C7 C8 1.372(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(8) . ?
C10 H10 0.9300 . ?
C15 C14 1.507(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N6 N7 1.151(7) . ?

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 Zn1 N5 118.48(18) . . ?
O1 Zn1 O2 75.68(13) . . ?
N5 Zn1 O2 108.19(18) . . ?
O1 Zn1 N2 141.62(16) . . ?
N5 Zn1 N2 99.31(18) . . ?
O2 Zn1 N2 87.00(14) . . ?
O1 Zn1 N1 96.18(14) . . ?
N5 Zn1 N1 100.93(18) . . ?
O2 Zn1 N1 150.18(17) . . ?
N2 Zn1 N1 82.04(16) . . ?
N8 Zn2 O2 113.01(19) . . ?
N8 Zn2 O1 106.56(19) . . ?
O2 Zn2 O1 75.16(13) . . ?
N8 Zn2 N4 101.8(2) . . ?
O2 Zn2 N4 144.05(17) . . ?
O1 Zn2 N4 86.94(15) . . ?
N8 Zn2 N3 102.3(2) . . ?
O2 Zn2 N3 98.16(15) . . ?
O1 Zn2 N3 150.70(18) . . ?
N4 Zn2 N3 82.35(19) . . ?
C15 N2 C16 112.6(4) . . ?
C15 N2 Zn1 108.4(3) . . ?
C16 N2 Zn1 114.3(3) . . ?
C15 N2 H2 106(4) . . ?
C16 N2 H2 101(3) . . ?
Zn1 N2 H2 114(4) . . ?
C22 O2 Zn2 134.2(3) . . ?
C22 O2 Zn1 121.9(3) . . ?
Zn2 O2 Zn1 103.86(14) . . ?
C11 O1 Zn1 136.0(3) . . ?
C11 O1 Zn2 119.3(3) . . ?
Zn1 O1 Zn2 104.56(14) . . ?
C4 N4 C5 113.8(5) . . ?
C4 N4 Zn2 108.7(4) . . ?
C5 N4 Zn2 115.1(3) . . ?
C4 N4 H4 107(4) . . ?
C5 N4 H4 107(4) . . ?
Zn2 N4 H4 104(4) . . ?
C2 N3 C3 111.3(6) . . ?
C2 N3 C1 108.5(5) . . ?
C3 N3 C1 109.1(5) . . ?
C2 N3 Zn2 114.4(4) . . ?
C3 N3 Zn2 102.2(3) . . ?
C1 N3 Zn2 111.1(4) . . ?
N9 N8 Zn2 126.0(4) . . ?
C14 N1 C12 109.7(4) . . ?
C14 N1 C13 110.2(4) . . ?
C12 N1 C13 108.2(5) . . ?
C14 N1 Zn1 103.6(3) . . ?
C12 N1 Zn1 112.7(3) . . ?
C13 N1 Zn1 112.4(3) . . ?
N6 N5 Zn1 128.5(4) . . ?
N2 C16 C17 112.3(4) . . ?
N2 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N2 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C22 118.7(5) . . ?
C18 C17 C16 122.2(5) . . ?
C22 C17 C16 119.1(4) . . ?
O2 C22 C21 121.8(5) . . ?
O2 C22 C17 119.3(5) . . ?
C21 C22 C17 118.8(5) . . ?
C20 C21 C22 120.8(6) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C19 C20 C21 121.3(6) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C19 C18 118.1(5) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C19 C18 C17 122.1(5) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
N4 C4 C3 109.0(6) . . ?
N4 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
N4 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N3 C3 C4 111.2(5) . . ?
N3 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N3 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C1 H1A 109.5 . . ?
N3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C5 C6 110.8(5) . . ?
N4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C11 118.9(6) . . ?
C7 C6 C5 121.6(6) . . ?
C11 C6 C5 119.5(5) . . ?
C8 C7 C6 121.5(7) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 119.6(6) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 119.8(7) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.8(7) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
O1 C11 C10 122.3(5) . . ?
O1 C11 C6 118.4(5) . . ?
C10 C11 C6 119.2(5) . . ?
N10 N9 N8 175.7(6) . . ?
N2 C15 C14 109.6(4) . . ?
N2 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N1 C14 C15 111.0(4) . . ?
N1 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N1 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N7 N6 N5 177.2(6) . . ?

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
C15 N2 C16 C17 -174.3(4) . . . . ?
Zn1 N2 C16 C17 61.4(5) . . . . ?
N2 C16 C17 C18 121.7(5) . . . . ?
N2 C16 C17 C22 -59.0(6) . . . . ?
Zn2 O2 C22 C21 58.1(8) . . . . ?
Zn1 O2 C22 C21 -125.8(5) . . . . ?
Zn2 O2 C22 C17 -122.3(5) . . . . ?
Zn1 O2 C22 C17 53.8(6) . . . . ?
C18 C17 C22 O2 176.8(5) . . . . ?
C16 C17 C22 O2 -2.5(7) . . . . ?
C18 C17 C22 C21 -3.6(8) . . . . ?
C16 C17 C22 C21 177.1(5) . . . . ?
O2 C22 C21 C20 -177.2(6) . . . . ?
C17 C22 C21 C20 3.2(9) . . . . ?
C22 C21 C20 C19 -0.5(11) . . . . ?
C21 C20 C19 C18 -1.6(11) . . . . ?
C20 C19 C18 C17 1.1(9) . . . . ?
C22 C17 C18 C19 1.5(8) . . . . ?
C16 C17 C18 C19 -179.3(5) . . . . ?
C5 N4 C4 C3 -166.0(5) . . . . ?
Zn2 N4 C4 C3 -36.3(6) . . . . ?
C2 N3 C3 C4 75.4(7) . . . . ?
C1 N3 C3 C4 -165.0(6) . . . . ?
Zn2 N3 C3 C4 -47.3(6) . . . . ?
N4 C4 C3 N3 59.1(7) . . . . ?
C4 N4 C5 C6 -173.0(4) . . . . ?
Zn2 N4 C5 C6 60.6(5) . . . . ?
N4 C5 C6 C7 118.7(6) . . . . ?
N4 C5 C6 C11 -59.2(6) . . . . ?
C11 C6 C7 C8 0.9(9) . . . . ?
C5 C6 C7 C8 -177.0(6) . . . . ?
C6 C7 C8 C9 1.9(11) . . . . ?
C7 C8 C9 C10 -2.9(10) . . . . ?
C8 C9 C10 C11 1.1(9) . . . . ?
Zn1 O1 C11 C10 52.7(7) . . . . ?
Zn2 O1 C11 C10 -121.5(4) . . . . ?
Zn1 O1 C11 C6 -127.8(4) . . . . ?
Zn2 O1 C11 C6 58.1(6) . . . . ?
C9 C10 C11 O1 -178.8(5) . . . . ?
C9 C10 C11 C6 1.6(8) . . . . ?
C7 C6 C11 O1 177.8(5) . . . . ?
C5 C6 C11 O1 -4.3(7) . . . . ?
C7 C6 C11 C10 -2.6(8) . . . . ?
C5 C6 C11 C10 175.3(5) . . . . ?
C16 N2 C15 C14 -163.5(4) . . . . ?
Zn1 N2 C15 C14 -36.0(5) . . . . ?
C12 N1 C14 C15 74.4(6) . . . . ?
C13 N1 C14 C15 -166.6(5) . . . . ?
Zn1 N1 C14 C15 -46.1(5) . . . . ?
N2 C15 C14 N1 57.8(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 N8 0.85(5) 2.98(5) 3.207(7) 98(4) . yes
N4 H4 N8 0.85(5) 2.29(6) 3.077(6) 155(5) 2_556 yes
C12 H12B N7 0.96 2.66 3.599(9) 164.8 1_455 yes
C13 H13B N10 0.96 2.69 3.554(9) 150.2 1_565 yes

_refine_diff_density_max         0.837
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.120

