# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_D
_database_code_depnum_ccdc_archive 'CCDC 1953400'
loop_
_audit_author_name
_audit_author_address
'Songsong BAO'
;Nanjing University
China
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2019-11-11 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         'C9 H20 Cl Fe N3 O10 P3 Zn2'
_chemical_formula_sum            'C9 H20 Cl Fe N3 O10 P3 Zn2'
_chemical_formula_weight         645.23

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

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

_cell_length_a                   8.9323(4)
_cell_length_b                   8.9323(4)
_cell_length_c                   13.2617(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     916.34(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5015
_cell_measurement_theta_min      2.633
_cell_measurement_theta_max      27.499

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_F_000             646
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.845
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6156
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8282
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.633
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1418
_reflns_number_gt                1365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.998

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+1.2297P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         1418
_refine_ls_number_parameters     89
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.004
_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
Fe1 Fe 1.000000 0.000000 0.69365(10) 0.0077(3) Uani 1 3 d S T P . .
Zn1 Zn 0.333333 -0.333333 0.75711(8) 0.0108(2) Uani 1 3 d S T P . .
Zn2 Zn 0.666667 0.333333 0.85519(8) 0.0143(3) Uani 1 3 d S T P . .
P1 P 0.67314(17) 0.02027(17) 0.73499(14) 0.0106(3) Uani 1 1 d . . . . .
Cl1 Cl 0.333333 -0.333333 0.9222(2) 0.0305(7) Uani 1 3 d S T P . .
C1 C 0.8007(7) 0.1743(7) 0.6378(4) 0.0125(11) Uani 1 1 d . . . . .
H1A H 0.723524 0.190991 0.591271 0.015 Uiso 1 1 calc R U . . .
H1B H 0.881179 0.287178 0.668926 0.015 Uiso 1 1 calc R U . . .
C2 C 1.0577(7) 0.2607(7) 0.5356(4) 0.0142(11) Uani 1 1 d . U . . .
H2A H 1.113028 0.354108 0.586353 0.017 Uiso 1 1 calc R U . . .
H2B H 1.023741 0.306139 0.477238 0.017 Uiso 1 1 calc R U . . .
C3 C 0.7946(8) -0.0214(8) 0.5021(4) 0.0161(12) Uani 1 1 d . U . . .
H3A H 0.863013 0.004154 0.439299 0.019 Uiso 1 1 calc R U . . .
H3B H 0.690713 -0.012601 0.487088 0.019 Uiso 1 1 calc R U . . .
N1 N 0.9004(5) 0.1097(6) 0.5804(3) 0.0114(9) Uani 1 1 d . U . . .
O1 O 0.7890(5) -0.0549(5) 0.7658(3) 0.0120(8) Uani 1 1 d . . . . .
O2 O 0.5023(5) -0.1181(5) 0.6903(4) 0.0166(8) Uani 1 1 d . . . . .
O3 O 0.6467(6) 0.1181(5) 0.8192(3) 0.0179(9) Uani 1 1 d . . . . .
O1W O 0.666667 0.333333 1.0067(6) 0.0251(18) Uani 1 3 d S T P . .
H1WB H 0.573410 0.247860 1.028009 0.038 Uiso 0.3333 1 d R U P . .
H1WC H 0.752140 0.325540 1.028009 0.038 Uiso 0.3333 1 d R 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
Fe1 O1 1.945(4) 5_765 ?
Fe1 O1 1.945(4) . ?
Fe1 O1 1.945(4) 3_645 ?
Fe1 N1 2.208(4) 3_645 ?
Fe1 N1 2.208(4) 5_765 ?
Fe1 N1 2.208(4) . ?
Zn1 O2 1.964(4) . ?
Zn1 O2 1.964(4) 3_545 ?
Zn1 O2 1.964(4) 5_655 ?
Zn1 Cl1 2.189(3) . ?
Zn2 O3 1.901(4) . ?
Zn2 O3 1.901(4) 3_655 ?
Zn2 O3 1.901(4) 5_665 ?
Zn2 O1W 2.009(8) . ?
P1 O3 1.507(4) . ?
P1 O2 1.524(4) . ?
P1 O1 1.544(4) . ?
P1 C1 1.813(6) . ?
C1 N1 1.490(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.501(6) . ?
C2 C3 1.507(8) 5_765 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.495(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O1W H1WB 0.8490 . ?
O1W H1WC 0.8491 . ?
O1W H1WB 0.8490 5_665 ?

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 Fe1 O1 97.87(15) 5_765 . ?
O1 Fe1 O1 97.87(15) 5_765 3_645 ?
O1 Fe1 O1 97.87(15) . 3_645 ?
O1 Fe1 N1 162.60(16) 5_765 3_645 ?
O1 Fe1 N1 99.05(16) . 3_645 ?
O1 Fe1 N1 83.79(15) 3_645 3_645 ?
O1 Fe1 N1 83.79(16) 5_765 5_765 ?
O1 Fe1 N1 162.60(16) . 5_765 ?
O1 Fe1 N1 99.04(16) 3_645 5_765 ?
N1 Fe1 N1 78.85(18) 3_645 5_765 ?
O1 Fe1 N1 99.05(16) 5_765 . ?
O1 Fe1 N1 83.79(15) . . ?
O1 Fe1 N1 162.60(16) 3_645 . ?
N1 Fe1 N1 78.85(18) 3_645 . ?
N1 Fe1 N1 78.85(18) 5_765 . ?
O2 Zn1 O2 101.22(17) . 3_545 ?
O2 Zn1 O2 101.22(17) . 5_655 ?
O2 Zn1 O2 101.22(17) 3_545 5_655 ?
O2 Zn1 Cl1 116.82(14) . . ?
O2 Zn1 Cl1 116.82(14) 3_545 . ?
O2 Zn1 Cl1 116.82(14) 5_655 . ?
O3 Zn2 O3 113.91(10) . 3_655 ?
O3 Zn2 O3 113.91(10) . 5_665 ?
O3 Zn2 O3 113.91(10) 3_655 5_665 ?
O3 Zn2 O1W 104.55(13) . . ?
O3 Zn2 O1W 104.55(13) 3_655 . ?
O3 Zn2 O1W 104.55(13) 5_665 . ?
O3 P1 O2 112.0(2) . . ?
O3 P1 O1 112.9(2) . . ?
O2 P1 O1 111.6(2) . . ?
O3 P1 C1 108.0(2) . . ?
O2 P1 C1 109.5(3) . . ?
O1 P1 C1 102.4(2) . . ?
N1 C1 P1 109.9(3) . . ?
N1 C1 H1A 109.7 . . ?
P1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
P1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C3 109.9(4) . 5_765 ?
N1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 5_765 . ?
N1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 5_765 . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C2 112.1(4) . 3_645 ?
N1 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 3_645 . ?
N1 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 3_645 . ?
H3A C3 H3B 107.9 . . ?
C1 N1 C3 113.0(4) . . ?
C1 N1 C2 109.1(4) . . ?
C3 N1 C2 111.7(4) . . ?
C1 N1 Fe1 106.1(3) . . ?
C3 N1 Fe1 111.2(3) . . ?
C2 N1 Fe1 105.3(3) . . ?
P1 O1 Fe1 122.4(2) . . ?
P1 O2 Zn1 125.9(3) . . ?
P1 O3 Zn2 144.1(3) . . ?
Zn2 O1W H1WB 109.5 . . ?
Zn2 O1W H1WC 109.5 . . ?
H1WB O1W H1WC 109.5 . . ?
Zn2 O1W H1WB 109.468(2) . 5_665 ?
H1WB O1W H1WB 109.5 . 5_665 ?
H1WC O1W H1WB 109.5 . 5_665 ?

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
O3 P1 C1 N1 152.7(3) . . . . ?
O2 P1 C1 N1 -85.1(4) . . . . ?
O1 P1 C1 N1 33.4(4) . . . . ?
P1 C1 N1 C3 80.4(5) . . . . ?
P1 C1 N1 C2 -154.7(3) . . . . ?
P1 C1 N1 Fe1 -41.7(4) . . . . ?
C2 C3 N1 C1 -102.3(6) 3_645 . . . ?
C2 C3 N1 C2 134.3(5) 3_645 . . . ?
C2 C3 N1 Fe1 16.9(6) 3_645 . . . ?
C3 C2 N1 C1 164.7(4) 5_765 . . . ?
C3 C2 N1 C3 -69.7(6) 5_765 . . . ?
C3 C2 N1 Fe1 51.2(5) 5_765 . . . ?
O3 P1 O1 Fe1 -122.9(3) . . . . ?
O2 P1 O1 Fe1 109.9(3) . . . . ?
C1 P1 O1 Fe1 -7.1(3) . . . . ?
O3 P1 O2 Zn1 -70.3(3) . . . . ?
O1 P1 O2 Zn1 57.4(4) . . . . ?
C1 P1 O2 Zn1 170.0(3) . . . . ?
O2 P1 O3 Zn2 -107.5(5) . . . . ?
O1 P1 O3 Zn2 125.5(5) . . . . ?
C1 P1 O3 Zn2 13.0(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
C1 H1A Cl1 0.99 2.75 3.650(6) 151.9 2_554 yes
C2 H2A O2 0.99 2.48 3.296(7) 139.3 5_765 yes
C2 H2B O3 0.99 2.46 3.325(7) 146.1 6_664 yes
C3 H3A O1 0.99 2.58 3.466(7) 148.3 6_664 yes
O1W H1WB O2 0.85 2.38 3.000(8) 130.7 4_655 yes
O1W H1WC O2 0.85 2.38 3.000(8) 130.7 6_665 yes
C1 H1A Cl1 0.99 2.75 3.650(6) 151.9 2_554 yes
C2 H2A O2 0.99 2.48 3.296(7) 139.3 5_765 yes
C2 H2B O3 0.99 2.46 3.325(7) 146.1 6_664 yes
C3 H3A O1 0.99 2.58 3.466(7) 148.3 6_664 yes
O1W H1WB O2 0.85 2.38 3.000(8) 130.7 4_655 yes
O1W H1WC O2 0.85 2.38 3.000(8) 130.7 6_665 yes

_refine_diff_density_max         0.943
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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 1953401'
loop_
_audit_author_name
_audit_author_address
'Songsong BAO'
;Nanjing University
China
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2019-11-11 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         'C9 H21 Co N3 O10 P3 Zn, 2(H2 O)'
_chemical_formula_sum            'C9 H25 Co N3 O12 P3 Zn'
_chemical_formula_weight         584.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   20.3105(15)
_cell_length_b                   7.7290(6)
_cell_length_c                   11.2903(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1772.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5326
_cell_measurement_theta_min      3.787
_cell_measurement_theta_max      53.032

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    8.386
_shelx_estimated_absorpt_T_min   0.285
_shelx_estimated_absorpt_T_max   0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_T_max  0.488
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker metal-jet'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11043
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.787
_diffrn_reflns_theta_max         52.963
_diffrn_reflns_theta_full        52.963
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 0.837
_reflns_number_total             2617
_reflns_number_gt                2239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_max     0.665
_reflns_Friedel_fraction_full    0.665

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.053(19)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         2617
_refine_ls_number_parameters     263
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      0.995
_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 0.38121(7) 0.65171(19) 0.45882(17) 0.0134(4) Uani 1 1 d . . . . .
Zn1 Zn 0.20367(8) 0.2440(2) 0.20563(18) 0.0150(4) Uani 1 1 d . . . . .
P1 P 0.27222(13) 0.3967(3) 0.4546(3) 0.0124(6) Uani 1 1 d . . . . .
P2 P 0.37021(16) 0.8722(4) 0.6770(3) 0.0201(7) Uani 1 1 d . . . . .
P3 P 0.51046(14) 0.4777(4) 0.4479(3) 0.0177(7) Uani 1 1 d . . . . .
C1 C 0.2913(5) 0.9109(12) 0.4101(12) 0.020(2) Uani 1 1 d D U . . .
H1A H 0.274835 0.925385 0.492012 0.024 Uiso 1 1 calc R U . . .
H1B H 0.258709 0.961969 0.354952 0.024 Uiso 1 1 calc R U . . .
C2 C 0.3578(5) 1.0000(14) 0.3959(12) 0.020(3) Uani 1 1 d D U . . .
H2A H 0.366711 1.019948 0.310766 0.025 Uiso 1 1 calc R U . . .
H2B H 0.356720 1.113879 0.436046 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4707(5) 0.8874(14) 0.3681(9) 0.019(2) Uani 1 1 d D U . . .
H3A H 0.509289 0.839326 0.410439 0.023 Uiso 1 1 calc R U . . .
H3B H 0.481608 1.006040 0.341528 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4536(6) 0.7744(13) 0.2623(9) 0.019(2) Uani 1 1 d D U . . .
H4A H 0.424829 0.839506 0.207247 0.023 Uiso 1 1 calc R U . . .
H4B H 0.494311 0.742631 0.219292 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3612(5) 0.5709(14) 0.2245(10) 0.0174(19) Uani 1 1 d D U . . .
H5A H 0.346295 0.450962 0.239562 0.021 Uiso 1 1 calc R U . . .
H5B H 0.374266 0.580210 0.140295 0.021 Uiso 1 1 calc R U . . .
C6 C 0.3058(5) 0.6973(15) 0.2511(9) 0.017(2) Uani 1 1 d D U . . .
H6A H 0.314798 0.809692 0.212314 0.021 Uiso 1 1 calc R U . . .
H6B H 0.263719 0.651657 0.219906 0.021 Uiso 1 1 calc R U . . .
C7 C 0.2450(6) 0.6173(13) 0.4334(10) 0.014(2) Uani 1 1 d . . . . .
H7A H 0.206924 0.619885 0.378613 0.016 Uiso 1 1 calc R U . . .
H7B H 0.230925 0.667300 0.510105 0.016 Uiso 1 1 calc R U . . .
C8 C 0.4306(7) 0.9488(17) 0.5704(11) 0.024(3) Uani 1 1 d . . . . .
H8A H 0.432715 1.076688 0.572920 0.029 Uiso 1 1 calc R U . . .
H8B H 0.474577 0.902773 0.591019 0.029 Uiso 1 1 calc R U . . .
C9 C 0.4653(6) 0.4610(15) 0.3101(10) 0.018(3) Uani 1 1 d . . . . .
H9A H 0.496082 0.462484 0.242145 0.022 Uiso 1 1 calc R U . . .
H9B H 0.440139 0.351255 0.307836 0.022 Uiso 1 1 calc R U . . .
N1 N 0.3009(5) 0.7217(11) 0.3827(8) 0.0159(19) Uani 1 1 d D U . . .
N2 N 0.4119(4) 0.8907(11) 0.4483(10) 0.0207(19) Uani 1 1 d D U . . .
N3 N 0.4188(4) 0.6131(11) 0.3028(9) 0.0165(18) Uani 1 1 d D U . . .
O1 O 0.3477(4) 0.4192(9) 0.4640(8) 0.0151(16) Uani 1 1 d . . . . .
O2 O 0.2529(4) 0.2886(11) 0.3486(7) 0.019(2) Uani 1 1 d . . . . .
O3 O 0.2437(4) 0.3253(11) 0.5694(7) 0.018(2) Uani 1 1 d . . . . .
O4 O 0.3472(4) 0.7021(10) 0.6160(7) 0.0169(18) Uani 1 1 d . . . . .
O5 O 0.3137(4) 1.0001(11) 0.6825(8) 0.023(2) Uani 1 1 d . . . . .
O6 O 0.4028(5) 0.8450(12) 0.7926(9) 0.033(2) Uani 1 1 d . . . . .
O7 O 0.4628(4) 0.5742(12) 0.5287(7) 0.021(2) Uani 1 1 d . . . . .
O8 O 0.5169(5) 0.2908(12) 0.4949(9) 0.041(3) Uani 1 1 d . . . . .
H8C H 0.556377 0.259063 0.490412 0.062 Uiso 1 1 calc R U . . .
O9 O 0.5758(4) 0.5628(12) 0.4332(8) 0.027(2) Uani 1 1 d . . . . .
O1W O 0.1231(4) 0.3794(12) 0.2237(8) 0.028(2) Uani 1 1 d . . . . .
H1WA H 0.099004 0.365378 0.162907 0.042 Uiso 1 1 d R U . . .
H1WB H 0.102494 0.344878 0.284887 0.042 Uiso 1 1 d R U . . .
O2W O 0.6189(7) 0.820(2) 0.5915(13) 0.075(4) Uani 1 1 d . U . . .
H2WD H 0.619545 0.711609 0.578310 0.089 Uiso 1 1 d R U . . .
H2WA H 0.639875 0.841489 0.654940 0.112 Uiso 1 1 d R U . . .
O3W O 0.6220(8) 0.122(3) 0.5064(14) 0.104(6) Uani 1 1 d . U . . .
H3WA H 0.613766 0.023114 0.535445 0.156 Uiso 1 1 d R U . . .
H3WB H 0.638196 0.110374 0.437395 0.156 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.921(10) . ?
Co1 O1 1.923(7) . ?
Co1 O7 1.931(8) . ?
Co1 O4 1.943(8) . ?
Co1 N3 1.943(10) . ?
Co1 N2 1.953(9) . ?
Zn1 O2 1.930(8) . ?
Zn1 O5 1.935(8) 4_544 ?
Zn1 O1W 1.954(9) . ?
Zn1 O3 1.975(8) 4_554 ?
P1 O2 1.511(9) . ?
P1 O3 1.523(9) . ?
P1 O1 1.546(8) . ?
P1 C7 1.809(10) . ?
P2 O6 1.478(10) . ?
P2 O5 1.516(8) . ?
P2 O4 1.556(8) . ?
P2 C8 1.817(13) . ?
P3 O9 1.490(8) . ?
P3 O7 1.525(8) . ?
P3 O8 1.544(10) . ?
P3 C9 1.812(12) . ?
C1 N1 1.507(9) . ?
C1 C2 1.525(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.508(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.499(10) . ?
C3 C4 1.521(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.504(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N3 1.502(9) . ?
C5 C6 1.520(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.501(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.507(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.499(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.509(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O8 H8C 0.8400 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?
O2W H2WD 0.8499 . ?
O2W H2WA 0.8500 . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8500 . ?

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
N1 Co1 O1 88.6(4) . . ?
N1 Co1 O7 177.2(4) . . ?
O1 Co1 O7 90.1(4) . . ?
N1 Co1 O4 92.9(4) . . ?
O1 Co1 O4 91.9(3) . . ?
O7 Co1 O4 89.7(4) . . ?
N1 Co1 N3 88.4(4) . . ?
O1 Co1 N3 91.3(4) . . ?
O7 Co1 N3 89.1(4) . . ?
O4 Co1 N3 176.5(4) . . ?
N1 Co1 N2 88.7(4) . . ?
O1 Co1 N2 177.3(4) . . ?
O7 Co1 N2 92.5(4) . . ?
O4 Co1 N2 88.8(4) . . ?
N3 Co1 N2 88.0(4) . . ?
O2 Zn1 O5 112.4(4) . 4_544 ?
O2 Zn1 O1W 104.5(4) . . ?
O5 Zn1 O1W 112.5(4) 4_544 . ?
O2 Zn1 O3 108.3(3) . 4_554 ?
O5 Zn1 O3 107.7(4) 4_544 4_554 ?
O1W Zn1 O3 111.3(4) . 4_554 ?
O2 P1 O3 112.0(5) . . ?
O2 P1 O1 111.9(5) . . ?
O3 P1 O1 111.0(5) . . ?
O2 P1 C7 109.7(5) . . ?
O3 P1 C7 109.7(5) . . ?
O1 P1 C7 101.9(5) . . ?
O6 P2 O5 113.3(5) . . ?
O6 P2 O4 113.9(5) . . ?
O5 P2 O4 110.0(5) . . ?
O6 P2 C8 109.2(6) . . ?
O5 P2 C8 109.0(6) . . ?
O4 P2 C8 100.6(5) . . ?
O9 P3 O7 114.6(5) . . ?
O9 P3 O8 112.1(6) . . ?
O7 P3 O8 107.8(6) . . ?
O9 P3 C9 112.8(6) . . ?
O7 P3 C9 103.1(5) . . ?
O8 P3 C9 105.8(5) . . ?
N1 C1 C2 107.6(9) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 110.6(8) . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 107.6(9) . . ?
N2 C3 H3A 110.2 . . ?
C4 C3 H3A 110.2 . . ?
N2 C3 H3B 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
N3 C4 C3 110.2(9) . . ?
N3 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 C6 108.7(8) . . ?
N3 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
N3 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N1 C6 C5 109.0(9) . . ?
N1 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N1 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N1 C7 P1 108.9(7) . . ?
N1 C7 H7A 109.9 . . ?
P1 C7 H7A 109.9 . . ?
N1 C7 H7B 109.9 . . ?
P1 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N2 C8 P2 110.0(8) . . ?
N2 C8 H8A 109.7 . . ?
P2 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
P2 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N3 C9 P3 107.9(7) . . ?
N3 C9 H9A 110.1 . . ?
P3 C9 H9A 110.1 . . ?
N3 C9 H9B 110.1 . . ?
P3 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C6 N1 C7 111.0(9) . . ?
C6 N1 C1 109.5(9) . . ?
C7 N1 C1 110.1(8) . . ?
C6 N1 Co1 110.5(7) . . ?
C7 N1 Co1 108.6(7) . . ?
C1 N1 Co1 107.0(7) . . ?
C8 N2 C3 111.1(8) . . ?
C8 N2 C2 112.2(10) . . ?
C3 N2 C2 110.7(9) . . ?
C8 N2 Co1 107.9(7) . . ?
C3 N2 Co1 106.0(7) . . ?
C2 N2 Co1 108.7(7) . . ?
C5 N3 C4 111.5(9) . . ?
C5 N3 C9 110.5(8) . . ?
C4 N3 C9 111.7(9) . . ?
C5 N3 Co1 105.1(6) . . ?
C4 N3 Co1 109.4(7) . . ?
C9 N3 Co1 108.4(7) . . ?
P1 O1 Co1 117.0(4) . . ?
P1 O2 Zn1 153.6(6) . . ?
P1 O3 Zn1 124.9(5) . 4 ?
P2 O4 Co1 117.9(5) . . ?
P2 O5 Zn1 141.2(5) . 4_565 ?
P3 O7 Co1 116.9(5) . . ?
P3 O8 H8C 109.5 . . ?
Zn1 O1W H1WA 109.2 . . ?
Zn1 O1W H1WB 109.2 . . ?
H1WA O1W H1WB 109.5 . . ?
H2WD O2W H2WA 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?

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
N1 C1 C2 N2 -41.9(13) . . . . ?
N2 C3 C4 N3 -43.7(12) . . . . ?
N3 C5 C6 N1 -42.3(12) . . . . ?
O2 P1 C7 N1 -95.3(8) . . . . ?
O3 P1 C7 N1 141.2(7) . . . . ?
O1 P1 C7 N1 23.5(9) . . . . ?
O6 P2 C8 N2 150.2(8) . . . . ?
O5 P2 C8 N2 -85.5(9) . . . . ?
O4 P2 C8 N2 30.1(9) . . . . ?
O9 P3 C9 N3 -95.7(8) . . . . ?
O7 P3 C9 N3 28.4(9) . . . . ?
O8 P3 C9 N3 141.5(8) . . . . ?
C5 C6 N1 C7 -101.3(11) . . . . ?
C5 C6 N1 C1 137.0(10) . . . . ?
C5 C6 N1 Co1 19.4(11) . . . . ?
P1 C7 N1 C6 81.9(9) . . . . ?
P1 C7 N1 C1 -156.7(8) . . . . ?
P1 C7 N1 Co1 -39.8(8) . . . . ?
C2 C1 N1 C6 -76.7(12) . . . . ?
C2 C1 N1 C7 161.0(9) . . . . ?
C2 C1 N1 Co1 43.1(10) . . . . ?
P2 C8 N2 C3 -157.3(8) . . . . ?
P2 C8 N2 C2 78.2(10) . . . . ?
P2 C8 N2 Co1 -41.6(9) . . . . ?
C4 C3 N2 C8 161.7(9) . . . . ?
C4 C3 N2 C2 -73.0(11) . . . . ?
C4 C3 N2 Co1 44.7(10) . . . . ?
C1 C2 N2 C8 -98.6(11) . . . . ?
C1 C2 N2 C3 136.7(10) . . . . ?
C1 C2 N2 Co1 20.7(12) . . . . ?
C6 C5 N3 C4 -74.0(12) . . . . ?
C6 C5 N3 C9 161.2(9) . . . . ?
C6 C5 N3 Co1 44.5(10) . . . . ?
C3 C4 N3 C5 137.0(10) . . . . ?
C3 C4 N3 C9 -98.9(11) . . . . ?
C3 C4 N3 Co1 21.2(11) . . . . ?
P3 C9 N3 C5 -155.0(8) . . . . ?
P3 C9 N3 C4 80.3(10) . . . . ?
P3 C9 N3 Co1 -40.4(9) . . . . ?
O2 P1 O1 Co1 120.1(6) . . . . ?
O3 P1 O1 Co1 -113.8(6) . . . . ?
C7 P1 O1 Co1 3.0(7) . . . . ?
O3 P1 O2 Zn1 106.0(13) . . . . ?
O1 P1 O2 Zn1 -128.4(12) . . . . ?
C7 P1 O2 Zn1 -16.1(14) . . . . ?
O2 P1 O3 Zn1 118.8(6) . . . 4 ?
O1 P1 O3 Zn1 -7.2(8) . . . 4 ?
C7 P1 O3 Zn1 -119.1(6) . . . 4 ?
O6 P2 O4 Co1 -122.0(6) . . . . ?
O5 P2 O4 Co1 109.5(6) . . . . ?
C8 P2 O4 Co1 -5.4(7) . . . . ?
O6 P2 O5 Zn1 68.9(10) . . . 4_565 ?
O4 P2 O5 Zn1 -162.3(8) . . . 4_565 ?
C8 P2 O5 Zn1 -52.9(10) . . . 4_565 ?
O9 P3 O7 Co1 119.0(6) . . . . ?
O8 P3 O7 Co1 -115.5(6) . . . . ?
C9 P3 O7 Co1 -3.9(7) . . . . ?

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
O3W H3WB O6 0.85 1.87 2.479(19) 127.6 2_664 yes
O3W H3WA O2W 0.85 1.70 2.53(3) 165.0 1_545 yes
O2W H2WD O9 0.85 2.19 2.812(17) 129.9 . yes
O1W H1WB O9 0.85 1.90 2.591(12) 137.6 3_465 yes
O1W H1WA O7 0.85 2.54 3.187(12) 133.1 4_554 yes
O1W H1WA O1 0.85 2.53 3.008(13) 116.8 4_554 yes
O8 H8C O3W 0.84 1.71 2.51(2) 156.6 . yes
O8 H8C O6 0.84 2.51 2.996(15) 117.5 2_664 yes
C9 H9A O7 0.99 2.57 3.507(14) 158.7 2_664 yes
C8 H8A O8 0.99 2.54 3.285(17) 132.2 1_565 yes
C6 H6B O4 0.99 2.57 3.463(14) 150.0 4_554 yes
C5 H5A O2 0.99 2.59 3.400(15) 139.5 . yes
C4 H4B O8 0.99 2.56 3.118(15) 115.9 2_664 yes
C4 H4A O3W 0.99 2.48 3.368(18) 149.5 2_664 yes
C3 H3A O9 0.99 2.54 3.374(14) 141.7 . yes
C2 H2B O1 0.99 2.39 3.336(13) 160.1 1_565 yes
C1 H1B O5 0.99 2.46 3.409(15) 161.0 4_554 yes
C1 H1B O2 0.99 2.53 3.101(13) 116.6 1_565 yes
C1 H1A O5 0.99 2.36 3.185(16) 140.0 . yes

_refine_diff_density_max         1.429
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.141

