# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_MOF46-RT
_database_code_depnum_ccdc_archive 'CCDC 1991650'
loop_
_audit_author_name
_audit_author_address
'Vladimir Chernyshev'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-10-05 deposited with the CCDC.	2021-04-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT699_MOF46-RT            
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !
RESPONSE: no specific habit
;
_vrf_PLAT369_MOF46-RT            
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C13      - C20_e    .       1.59 Ang.
RESPONSE: powder data
;
# Added during the CSD deposition process: Monday 05 October 2020 10:32 AM
# end Validation Reply Form


_audit_creation_method           'MRIA, SHELXL-97'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H26 N4 O12 P4 Pd Zn2, 2(C2 H8 N), 2(H2 O)'
_chemical_formula_sum            'C48 H46 N6 O14 P4 Pd Zn2'
_chemical_formula_weight         1291.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -1.9556 0.6546 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0015 0.0009 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y-1/2, -z-1/2'

_cell_length_a                   16.7352(9)
_cell_length_b                   13.4138(11)
_cell_length_c                   11.1222(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.996(9)
_cell_angle_gamma                90.00
_cell_volume                     2483.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(1)
_cell_measurement_reflns_used    3753
_cell_measurement_theta_min      0.614
_cell_measurement_theta_max      12.000

__exptl_crystal_density_meas     ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              1.0 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              1.0 # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
; 
Specimen was sealed in a 1.0 mm diameter borosilicate glass capillary
;
_pd_spec_mount_mode              transmission # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   cylinder # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     'no specific habit'
_pd_char_colour                  'dark red' # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen. 
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.



_pd_prep_cool_rate               ?
_pd_prep_pressure                101
_pd_prep_temperature             293(1)




# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; 
ID22 beam line, ESRF, Grenoble, France
;

_diffrn_ambient_temperature      293(1)
_diffrn_source                   'ID22 bending magnet at ESRF'
_diffrn_source_target            ?
_diffrn_source_type              'synchrotron radiation'
_diffrn_measurement_device_type  'ESRF powder diffractometer'
_diffrn_detector                 ?
_diffrn_detector_type            'scintillation counter'
_pd_meas_scan_method             cont # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         ?

# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.354345(3)
_diffrn_radiation_monochromator  'Si 111 double crystal'

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        11501
_pd_meas_2theta_range_min        1.000
_pd_meas_2theta_range_max        24.000
_pd_meas_2theta_range_inc        0.002

# The following fields are used to identify the programs used.

_computing_data_collection       'local program'
_computing_cell_refinement       'LSPAID (Visser et al., 1986)'
_computing_data_reduction        'MRIA (Zlokazov et al., 1992)'
_computing_structure_solution    MRIA
_computing_structure_refinement  MRIA
_computing_molecular_graphics    Mercury
_computing_publication_material  'SHELXL-97 and MRIA'


#==============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
;
Anisotropic line broadening has been taken into account (Popa, 1998)
;

# The next three items are given as text
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr     none

_pd_proc_ls_prof_R_factor        0.0422
_pd_proc_ls_prof_wR_factor       0.0555
_pd_proc_ls_prof_wR_expected     0.0155

_refine_special_details          
; 
?
;

_refine_ls_R_I_factor            0.0933
_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     197
_refine_ls_number_restraints     121
_refine_ls_number_constraints    0
# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   3.576

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        1.000
_pd_proc_2theta_range_max        24.000
_pd_proc_2theta_range_inc        0.002

_pd_proc_wavelength              0.354345(3)

_pd_block_diffractogram_id       RT_pattern # The id used for the block
#                                              # containing the powder 
#                                             # pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

#==============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5000 0.5000 0.5000 0.0430(12) Uiso 1 2 d S . .
N1 N 0.4943(6) 0.6353(5) 0.5852(6) 0.060(4) Uiso 1 1 d . . .
N2 N 0.4049(6) 0.4514(5) 0.5933(6) 0.064(4) Uiso 1 1 d . . .
C1 C 0.4431(7) 0.6666(6) 0.6676(8) 0.051(5) Uiso 1 1 d . . .
C2 C 0.3812(8) 0.6091(7) 0.7070(8) 0.061(5) Uiso 1 1 d . . .
C3 C 0.3254(8) 0.6546(7) 0.7872(8) 0.072(5) Uiso 1 1 d . . .
C4 C 0.2449(8) 0.6673(7) 0.7403(8) 0.060(5) Uiso 1 1 d . . .
H4 H 0.2277 0.6462 0.6622 0.072 Uiso 1 1 calc . . .
C5 C 0.1916(7) 0.7110(7) 0.8101(8) 0.058(5) Uiso 1 1 d . . .
C6 C 0.2171(7) 0.7436(7) 0.9274(8) 0.046(5) Uiso 1 1 d . . .
H6 H 0.1803 0.7702 0.9757 0.055 Uiso 1 1 calc . . .
C7 C 0.2973(7) 0.7360(7) 0.9709(8) 0.059(5) Uiso 1 1 d . . .
H7 H 0.3148 0.7594 1.0479 0.071 Uiso 1 1 calc . . .
C8 C 0.3524(8) 0.6930(7) 0.8991(8) 0.064(5) Uiso 1 1 d . . .
H8 H 0.4068 0.6905 0.9269 0.077 Uiso 1 1 calc . . .
C9 C 0.3618(8) 0.5070(7) 0.6721(9) 0.073(5) Uiso 1 1 d . . .
C10 C 0.2955(8) 0.4468(7) 0.7073(8) 0.057(5) Uiso 1 1 d . . .
H10 H 0.2578 0.4669 0.7581 0.068 Uiso 1 1 calc . . .
C11 C 0.2982(7) 0.3591(7) 0.6548(8) 0.058(5) Uiso 1 1 d . . .
H11 H 0.2631 0.3063 0.6623 0.070 Uiso 1 1 calc . . .
C12 C 0.3650(8) 0.3597(7) 0.5839(8) 0.064(5) Uiso 1 1 d . . .
C13 C 0.3881(8) 0.2806(7) 0.5171(8) 0.068(5) Uiso 1 1 d . . .
C14 C 0.3453(8) 0.1842(7) 0.5299(8) 0.058(5) Uiso 1 1 d . . .
C15 C 0.3826(7) 0.1045(7) 0.5905(8) 0.057(5) Uiso 1 1 d . . .
H15 H 0.4374 0.1069 0.6153 0.068 Uiso 1 1 calc . . .
C16 C 0.3378(8) 0.0194(7) 0.6149(8) 0.067(5) Uiso 1 1 d . . .
H16 H 0.3616 -0.0328 0.6605 0.080 Uiso 1 1 calc . . .
C17 C 0.2569(8) 0.0149(7) 0.5693(8) 0.058(5) Uiso 1 1 d . . .
H17 H 0.2273 -0.0423 0.5809 0.070 Uiso 1 1 calc . . .
C18 C 0.2208(8) 0.0941(7) 0.5077(8) 0.066(5) Uiso 1 1 d . . .
C19 C 0.2636(8) 0.1793(7) 0.4878(8) 0.059(5) Uiso 1 1 d . . .
H19 H 0.2384 0.2330 0.4468 0.071 Uiso 1 1 calc . . .
C20 C 0.5437(7) 0.7168(6) 0.5723(8) 0.049(5) Uiso 1 1 d . . .
C21 C 0.5210(8) 0.7994(7) 0.6449(8) 0.058(5) Uiso 1 1 d . . .
H21 H 0.5449 0.8621 0.6510 0.070 Uiso 1 1 calc . . .
C22 C 0.4587(7) 0.7680(6) 0.7019(8) 0.047(5) Uiso 1 1 d . . .
H22 H 0.4308 0.8054 0.7542 0.056 Uiso 1 1 calc . . .
P1 P 0.0859(3) 0.7143(2) 0.7598(3) 0.0500(19) Uiso 1 1 d . . .
O1 O 0.0454(5) 0.7482(4) 0.8688(5) 0.060(3) Uiso 1 1 d . . .
O2 O 0.0636(5) 0.6106(4) 0.7179(5) 0.058(3) Uiso 1 1 d . . .
O3 O 0.0768(5) 0.7911(4) 0.6592(5) 0.057(3) Uiso 1 1 d . . .
P2 P 0.1178(3) 0.0655(2) 0.4584(3) 0.0440(19) Uiso 1 1 d . . .
O4 O 0.0705(5) 0.1565(4) 0.4876(5) 0.057(3) Uiso 1 1 d . . .
O5 O 0.1154(5) 0.0500(4) 0.3205(5) 0.059(3) Uiso 1 1 d . . .
H5 H 0.1205 -0.0095 0.3061 0.089 Uiso 1 1 calc . . .
O6 O 0.0996(5) -0.0266(4) 0.5216(5) 0.062(3) Uiso 1 1 d . . .
Zn1 Zn -0.04210(12) 0.15570(10) 0.49620(13) 0.0540(13) Uiso 1 1 d . . .
N3 N 0.0926(6) 0.4346(5) 0.3689(7) 0.071(4) Uiso 1 1 d . . .
H3A H 0.1058 0.3774 0.3337 0.085 Uiso 1 1 calc . . .
H3B H 0.0482 0.4577 0.3250 0.085 Uiso 1 1 calc . . .
C23 C 0.0692(6) 0.4084(6) 0.4848(7) 0.068(5) Uiso 1 1 d . . .
H23A H 0.0892 0.3431 0.5068 0.102 Uiso 1 1 calc R . .
H23B H 0.0117 0.4086 0.4815 0.102 Uiso 1 1 calc R . .
H23C H 0.0911 0.4559 0.5439 0.102 Uiso 1 1 calc R . .
C24 C 0.1554(7) 0.5040(6) 0.3532(8) 0.079(5) Uiso 1 1 d . . .
H24A H 0.1509 0.5603 0.4054 0.118 Uiso 1 1 calc R . .
H24B H 0.1510 0.5260 0.2706 0.118 Uiso 1 1 calc R . .
H24C H 0.2065 0.4724 0.3731 0.118 Uiso 1 1 calc R . .
O7 O 0.1218(5) 0.2928(4) 0.2218(5) 0.060(3) Uiso 1 1 d . . .
H7A H 0.0726 0.2641 0.2039 0.072 Uiso 1 1 d . . .
H7B H 0.1264 0.3200 0.1496 0.072 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
Pd1 N1 2.054(7) 3_666 ?
Pd1 N1 2.054(7) . ?
Pd1 N2 2.093(10) 3_666 ?
Pd1 N2 2.093(10) . ?
N1 C1 1.384(14) . ?
N1 C20 1.387(13) . ?
N2 C12 1.398(13) . ?
N2 C9 1.406(14) . ?
C1 C2 1.398(16) . ?
C1 C22 1.429(12) . ?
C2 C9 1.451(14) . ?
C2 C3 1.488(16) . ?
C3 C8 1.379(13) . ?
C3 C4 1.403(17) . ?
C4 C5 1.374(16) . ?
C4 H4 0.9301 . ?
C5 C6 1.399(13) . ?
C5 P1 1.799(13) . ?
C6 C7 1.382(17) . ?
C6 H6 0.9301 . ?
C7 C8 1.405(16) . ?
C7 H7 0.9299 . ?
C8 H8 0.9298 . ?
C9 C10 1.459(17) . ?
C10 C11 1.316(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.434(17) . ?
C11 H11 0.9301 . ?
C12 C13 1.374(14) . ?
C13 C14 1.492(15) . ?
C13 C20 1.591(17) 3_666 ?
C14 C15 1.378(14) . ?
C14 C19 1.400(18) . ?
C15 C16 1.407(15) . ?
C15 H15 0.9301 . ?
C16 C17 1.397(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(14) . ?
C17 H17 0.9301 . ?
C18 C19 1.379(15) . ?
C18 P2 1.795(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.445(13) . ?
C20 C13 1.591(17) 3_666 ?
C21 C22 1.343(17) . ?
C21 H21 0.9301 . ?
C22 H22 0.9300 . ?
P1 O2 1.502(7) . ?
P1 O3 1.517(7) . ?
P1 O1 1.519(8) . ?
O1 Zn1 1.953(6) 4_567 ?
O3 Zn1 1.904(6) 3_566 ?
P2 O6 1.469(7) . ?
P2 O4 1.509(8) . ?
P2 O5 1.544(7) . ?
O4 Zn1 1.897(8) . ?
O5 H5 0.8200 . ?
O6 Zn1 1.981(6) 3_556 ?
Zn1 O3 1.904(6) 3_566 ?
Zn1 O1 1.953(6) 4_557 ?
Zn1 O6 1.981(6) 3_556 ?
N3 C24 1.428(14) . ?
N3 C23 1.430(12) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O7 H7A 0.9119 . ?
O7 H7B 0.8927 . ?

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 Pd1 N1 180.0(3) 3_666 . ?
N1 Pd1 N2 88.4(3) 3_666 3_666 ?
N1 Pd1 N2 91.6(3) . 3_666 ?
N1 Pd1 N2 91.6(3) 3_666 . ?
N1 Pd1 N2 88.4(3) . . ?
N2 Pd1 N2 180.0(3) 3_666 . ?
C1 N1 C20 104.3(7) . . ?
C1 N1 Pd1 129.5(7) . . ?
C20 N1 Pd1 126.3(7) . . ?
C12 N2 C9 104.0(9) . . ?
C12 N2 Pd1 128.2(7) . . ?
C9 N2 Pd1 127.6(6) . . ?
N1 C1 C2 124.8(8) . . ?
N1 C1 C22 110.9(9) . . ?
C2 C1 C22 124.2(10) . . ?
C1 C2 C9 126.1(10) . . ?
C1 C2 C3 119.6(8) . . ?
C9 C2 C3 114.2(10) . . ?
C8 C3 C4 120.1(11) . . ?
C8 C3 C2 121.8(11) . . ?
C4 C3 C2 117.7(8) . . ?
C5 C4 C3 119.8(9) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.5(11) . . ?
C4 C5 P1 120.7(7) . . ?
C6 C5 P1 118.5(9) . . ?
C7 C6 C5 119.6(10) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.1(9) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 119.6(11) . . ?
C3 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
N2 C9 C2 123.5(11) . . ?
N2 C9 C10 109.1(8) . . ?
C2 C9 C10 127.3(10) . . ?
C11 C10 C9 108.3(10) . . ?
C11 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
C10 C11 C12 107.7(10) . . ?
C10 C11 H11 126.1 . . ?
C12 C11 H11 126.2 . . ?
C13 C12 N2 124.1(11) . . ?
C13 C12 C11 124.9(10) . . ?
N2 C12 C11 110.9(8) . . ?
C12 C13 C14 116.9(10) . . ?
C12 C13 C20 125.6(9) . 3_666 ?
C14 C13 C20 117.5(8) . 3_666 ?
C15 C14 C19 120.3(10) . . ?
C15 C14 C13 121.4(11) . . ?
C19 C14 C13 118.1(9) . . ?
C14 C15 C16 120.0(11) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 118.7(9) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C18 C17 C16 120.6(10) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.9(11) . . ?
C17 C18 P2 110.3(8) . . ?
C19 C18 P2 128.8(8) . . ?
C18 C19 C14 119.4(9) . . ?
C18 C19 H19 120.3 . . ?
C14 C19 H19 120.3 . . ?
N1 C20 C21 110.6(10) . . ?
N1 C20 C13 123.8(8) . 3_666 ?
C21 C20 C13 125.5(9) . 3_666 ?
C22 C21 C20 106.6(9) . . ?
C22 C21 H21 126.7 . . ?
C20 C21 H21 126.7 . . ?
C21 C22 C1 107.5(9) . . ?
C21 C22 H22 126.2 . . ?
C1 C22 H22 126.2 . . ?
O2 P1 O3 113.4(4) . . ?
O2 P1 O1 114.1(4) . . ?
O3 P1 O1 111.5(4) . . ?
O2 P1 C5 106.2(5) . . ?
O3 P1 C5 105.4(5) . . ?
O1 P1 C5 105.4(5) . . ?
P1 O1 Zn1 118.3(4) . 4_567 ?
P1 O3 Zn1 157.2(4) . 3_566 ?
O6 P2 O4 116.0(5) . . ?
O6 P2 O5 112.1(4) . . ?
O4 P2 O5 111.3(4) . . ?
O6 P2 C18 105.9(5) . . ?
O4 P2 C18 105.7(5) . . ?
O5 P2 C18 104.9(5) . . ?
P2 O4 Zn1 123.6(4) . . ?
P2 O5 H5 109.5 . . ?
P2 O6 Zn1 144.1(4) . 3_556 ?
O4 Zn1 O3 99.4(3) . 3_566 ?
O4 Zn1 O1 98.2(3) . 4_557 ?
O3 Zn1 O1 115.4(3) 3_566 4_557 ?
O4 Zn1 O6 118.3(3) . 3_556 ?
O3 Zn1 O6 97.9(3) 3_566 3_556 ?
O1 Zn1 O6 125.4(3) 4_557 3_556 ?
C24 N3 C23 123.0(7) . . ?
C24 N3 H3A 106.6 . . ?
C23 N3 H3A 106.6 . . ?
C24 N3 H3B 106.6 . . ?
C23 N3 H3B 106.6 . . ?
H3A N3 H3B 106.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H7A O7 H7B 97.9 . . ?

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

N3 H3A O7 0.90 1.73 2.589(9) 160 .
N3 H3B O2 0.90 2.09 2.758(13) 130 3_566
O5 H5 O2 0.82 1.87 2.547(8) 138 2_554
O7 H7A O1 0.91 2.06 2.926(11) 158 3_566
O7 H7B O4 0.89 1.97 2.742(8) 144 2_554

_refine_diff_density_max         0.41
_refine_diff_density_min         -0.33
_refine_diff_density_rms         0.19
####################################################################### 
# 
# 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_MOF46-150C
_database_code_depnum_ccdc_archive 'CCDC 2035379'
loop_
_audit_author_name
_audit_author_address
'Vladimir Chernyshev'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2020-10-05 deposited with the CCDC.	2021-04-06 downloaded from the CCDC.
;

_audit_creation_method           'MRIA, SHELXL-97'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H26 N4 O12 P4 Pd Zn2, 2(C2 H8 N)'
_chemical_formula_sum            'C48 H42 N6 O12 P4 Pd Zn2'
_chemical_formula_weight         1255.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -1.9556 0.6546 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3242 0.9375 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0015 0.0009 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y-1/2, -z-1/2'

_cell_length_a                   16.0299(13)
_cell_length_b                   13.4801(11)
_cell_length_c                   11.2176(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.018(12)
_cell_angle_gamma                90.00
_cell_volume                     2400.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    423(1)
_cell_measurement_reflns_used    2661
_cell_measurement_theta_min      0.639
_cell_measurement_theta_max      10.498

_exptl_crystal_description       'no specifi habit'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1268
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.
_pd_spec_size_axial              15 # perpendicular to 
# equatorial plane

_pd_spec_size_equat              1.0 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              1.0 # parallel to 
# scattering vector 
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
; 
Specimen was sealed in a 1.0 mm diameter borosilicate glass capillary
;
_pd_spec_mount_mode              transmission # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   cylinder # options are 'cylinder',
# 'flat_sheet' or 'irregular'

_pd_char_particle_morphology     'no specific habit'
_pd_char_colour                  'dark red' # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen. 
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.



_pd_prep_cool_rate               ?
_pd_prep_pressure                101
_pd_prep_temperature             423(1)




# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# This following item is used to identify the equipment used to record the
# powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; 
ID22 beam line, ESRF, Grenoble, France
;

_diffrn_ambient_temperature      423(1)
_diffrn_source                   'ID22 bending magnet at ESRF'
_diffrn_source_target            ?
_diffrn_source_type              'synchrotron radiation'
_diffrn_measurement_device_type  'ESRF powder diffractometer'
_diffrn_detector                 ?
_diffrn_detector_type            'scintillation counter'
_pd_meas_scan_method             cont # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         ?

# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.354317(7)
_diffrn_radiation_monochromator  'Si 111 double crystal'

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        10001
_pd_meas_2theta_range_min        1.000
_pd_meas_2theta_range_max        21.000
_pd_meas_2theta_range_inc        0.002

# The following fields are used to identify the programs used.

_computing_data_collection       'local program'
_computing_cell_refinement       'LSPAID (Visser et al., 1986)'
_computing_data_reduction        'MRIA (Zlokazov et al., 1992)'
_computing_structure_solution    MRIA
_computing_structure_refinement  MRIA
_computing_molecular_graphics    Mercury
_computing_publication_material  'SHELXL-97 and MRIA'


#==============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
;
Anisotropic line broadening has been taken into account (Popa, 1998)
;

# The next three items are given as text
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr     none

_pd_proc_ls_prof_R_factor        0.0369
_pd_proc_ls_prof_wR_factor       0.0473
_pd_proc_ls_prof_wR_expected     0.0262

_refine_special_details          
; 
?
;

_refine_ls_R_I_factor            0.0987
_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     165
_refine_ls_number_restraints     121
_refine_ls_number_constraints    0
# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   1.807

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.
_pd_proc_2theta_range_min        1.000
_pd_proc_2theta_range_max        21.000
_pd_proc_2theta_range_inc        0.002

_pd_proc_wavelength              0.354317(7)

_pd_block_diffractogram_id       150C_pattern # The id used for the block
#                                              # containing the powder 
#                                             # pattern profile (section 11).

# Give appropriate details in the next two text fields.
_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

#==============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5000 0.5000 0.5000 0.0530(15) Uiso 1 2 d S . .
N1 N 0.4925(8) 0.6363(7) 0.5790(8) 0.0620(13) Uiso 1 1 d . . .
N2 N 0.3991(9) 0.4516(7) 0.5842(8) 0.0620(13) Uiso 1 1 d . . .
C1 C 0.4301(10) 0.6721(10) 0.6411(10) 0.0620(13) Uiso 1 1 d . . .
C2 C 0.3655(11) 0.6167(9) 0.6784(11) 0.0620(13) Uiso 1 1 d . . .
C3 C 0.3051(10) 0.6634(10) 0.7498(10) 0.0620(13) Uiso 1 1 d . . .
C4 C 0.2216(11) 0.6827(10) 0.6977(10) 0.0620(13) Uiso 1 1 d . . .
H4 H 0.2034 0.6634 0.6188 0.074 Uiso 1 1 calc . . .
C5 C 0.1667(11) 0.7299(10) 0.7628(11) 0.0620(13) Uiso 1 1 d . . .
C6 C 0.1952(11) 0.7623(10) 0.8804(11) 0.0620(13) Uiso 1 1 d . . .
H6 H 0.1576 0.7913 0.9261 0.074 Uiso 1 1 calc . . .
C7 C 0.2788(11) 0.7513(10) 0.9283(11) 0.0620(13) Uiso 1 1 d . . .
H7 H 0.2981 0.7759 1.0046 0.074 Uiso 1 1 calc . . .
C8 C 0.3343(11) 0.7034(9) 0.8624(11) 0.0620(13) Uiso 1 1 d . . .
H8 H 0.3910 0.6981 0.8936 0.074 Uiso 1 1 calc . . .
C9 C 0.3501(11) 0.5092(10) 0.6527(10) 0.0620(13) Uiso 1 1 d . . .
C10 C 0.2855(11) 0.4482(9) 0.6924(11) 0.0620(13) Uiso 1 1 d . . .
H10 H 0.2467 0.4688 0.7416 0.074 Uiso 1 1 calc . . .
C11 C 0.2906(11) 0.3580(10) 0.6472(10) 0.0620(13) Uiso 1 1 d . . .
H11 H 0.2544 0.3053 0.6552 0.074 Uiso 1 1 calc . . .
C12 C 0.3627(10) 0.3566(10) 0.5833(10) 0.0620(13) Uiso 1 1 d . . .
C13 C 0.3929(11) 0.2734(9) 0.5346(11) 0.0620(13) Uiso 1 1 d . . .
C14 C 0.3510(11) 0.1762(10) 0.5494(11) 0.0620(13) Uiso 1 1 d . . .
C15 C 0.3940(11) 0.0968(9) 0.6071(10) 0.0620(13) Uiso 1 1 d . . .
H15 H 0.4494 0.1047 0.6435 0.074 Uiso 1 1 calc . . .
C16 C 0.3543(11) 0.0049(10) 0.6108(10) 0.0620(13) Uiso 1 1 d . . .
H16 H 0.3849 -0.0495 0.6440 0.074 Uiso 1 1 calc . . .
C17 C 0.2690(11) -0.0063(10) 0.5650(10) 0.0620(13) Uiso 1 1 d . . .
H17 H 0.2410 -0.0659 0.5722 0.074 Uiso 1 1 calc . . .
C18 C 0.2270(11) 0.0770(10) 0.5072(11) 0.0620(13) Uiso 1 1 d . . .
C19 C 0.2661(11) 0.1658(10) 0.5017(10) 0.0620(13) Uiso 1 1 d . . .
H19 H 0.2364 0.2199 0.4661 0.074 Uiso 1 1 calc . . .
C20 C 0.5413(11) 0.7188(9) 0.5625(11) 0.0620(13) Uiso 1 1 d . . .
C21 C 0.5108(11) 0.8046(9) 0.6211(11) 0.0620(13) Uiso 1 1 d . . .
H21 H 0.5332 0.8683 0.6231 0.074 Uiso 1 1 calc . . .
C22 C 0.4448(11) 0.7751(9) 0.6716(11) 0.0620(13) Uiso 1 1 d . . .
H22 H 0.4137 0.8139 0.7181 0.074 Uiso 1 1 calc . . .
P1 P 0.0591(4) 0.7551(3) 0.7043(4) 0.061(2) Uiso 1 1 d . . .
O1 O 0.0447(7) 0.8635(6) 0.7341(7) 0.068(4) Uiso 1 1 d . . .
O2 O 0.0069(7) 0.6865(6) 0.7723(7) 0.076(4) Uiso 1 1 d . . .
O3 O 0.0475(7) 0.7353(7) 0.5723(7) 0.070(4) Uiso 1 1 d . . .
P2 P 0.1185(4) 0.0465(3) 0.4651(4) 0.063(2) Uiso 1 1 d . . .
O4 O 0.0746(7) 0.1080(6) 0.5512(7) 0.068(4) Uiso 1 1 d . . .
O5 O 0.0941(8) 0.0757(6) 0.3359(7) 0.074(4) Uiso 1 1 d . . .
H5 H 0.0447 0.0609 0.3142 0.111 Uiso 1 1 calc . . .
O6 O 0.1093(7) -0.0630(6) 0.4863(7) 0.071(4) Uiso 1 1 d . . .
Zn1 Zn -0.03190(16) 0.16410(15) 0.55020(14) 0.0570(19) Uiso 1 1 d . . .
N3 N 0.1170(10) 0.4485(8) 0.3768(9) 0.101(7) Uiso 1 1 d . . .
H3A H 0.1047 0.5127 0.3606 0.121 Uiso 1 1 calc . . .
H3B H 0.0842 0.4131 0.3206 0.121 Uiso 1 1 calc . . .
C23 C 0.0870(9) 0.4282(9) 0.4864(10) 0.101(7) Uiso 1 1 d . . .
H23A H 0.1183 0.3740 0.5261 0.152 Uiso 1 1 calc R . .
H23B H 0.0284 0.4108 0.4709 0.152 Uiso 1 1 calc R . .
H23C H 0.0939 0.4859 0.5370 0.152 Uiso 1 1 calc R . .
C24 C 0.2007(9) 0.4350(9) 0.3518(11) 0.101(7) Uiso 1 1 d . . .
H24A H 0.2335 0.4028 0.4189 0.152 Uiso 1 1 calc R . .
H24B H 0.2251 0.4984 0.3385 0.152 Uiso 1 1 calc R . .
H24C H 0.2000 0.3947 0.2811 0.152 Uiso 1 1 calc R . .

_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
Pd1 N1 2.051(10) . ?
Pd1 N1 2.051(10) 3_666 ?
Pd1 N2 2.088(13) . ?
Pd1 N2 2.088(13) 3_666 ?
N1 C1 1.38(2) . ?
N1 C20 1.387(18) . ?
N2 C9 1.407(19) . ?
N2 C12 1.407(17) . ?
C1 C2 1.39(2) . ?
C1 C22 1.442(18) . ?
C2 C3 1.48(2) . ?
C2 C9 1.491(18) . ?
C3 C8 1.393(17) . ?
C3 C4 1.41(2) . ?
C4 C5 1.38(2) . ?
C4 H4 0.9301 . ?
C5 C6 1.404(17) . ?
C5 P1 1.790(17) . ?
C6 C7 1.38(2) . ?
C6 H6 0.9301 . ?
C7 C8 1.39(2) . ?
C7 H7 0.9299 . ?
C8 H8 0.9300 . ?
C9 C10 1.44(2) . ?
C10 C11 1.324(18) . ?
C10 H10 0.9303 . ?
C11 C12 1.44(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.365(19) . ?
C13 C14 1.49(2) . ?
C13 C20 1.62(2) 3_666 ?
C14 C15 1.384(19) . ?
C14 C19 1.40(2) . ?
C15 C16 1.40(2) . ?
C15 H15 0.9301 . ?
C16 C17 1.40(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.418(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.36(2) . ?
C18 P2 1.786(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.448(19) . ?
C20 C13 1.62(2) 3_666 ?
C21 C22 1.33(2) . ?
C21 H21 0.9301 . ?
C22 H22 0.9299 . ?
P1 O3 1.491(9) . ?
P1 O2 1.522(12) . ?
P1 O1 1.523(10) . ?
O2 Zn1 1.998(8) 4_567 ?
O3 Zn1 1.922(9) 3_566 ?
P2 O5 1.500(9) . ?
P2 O6 1.505(10) . ?
P2 O4 1.518(11) . ?
O4 Zn1 1.865(11) . ?
O5 H5 0.8203 . ?
O6 Zn1 1.850(10) 3_556 ?
Zn1 O6 1.850(10) 3_556 ?
Zn1 O3 1.922(9) 3_566 ?
Zn1 O2 1.998(8) 4_557 ?
N3 C23 1.409(17) . ?
N3 C24 1.42(2) . ?
N3 H3A 0.8999 . ?
N3 H3B 0.9000 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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 Pd1 N1 180.000(1) . 3_666 ?
N1 Pd1 N2 89.3(4) . . ?
N1 Pd1 N2 90.7(4) 3_666 . ?
N1 Pd1 N2 90.7(4) . 3_666 ?
N1 Pd1 N2 89.3(4) 3_666 3_666 ?
N2 Pd1 N2 180.000(1) . 3_666 ?
C1 N1 C20 104.4(11) . . ?
C1 N1 Pd1 128.3(9) . . ?
C20 N1 Pd1 126.3(10) . . ?
C9 N2 C12 104.1(12) . . ?
C9 N2 Pd1 127.0(9) . . ?
C12 N2 Pd1 128.9(9) . . ?
N1 C1 C2 125.9(12) . . ?
N1 C1 C22 110.5(13) . . ?
C2 C1 C22 123.4(14) . . ?
C1 C2 C3 120.4(12) . . ?
C1 C2 C9 125.1(14) . . ?
C3 C2 C9 114.5(14) . . ?
C8 C3 C4 119.0(14) . . ?
C8 C3 C2 119.5(14) . . ?
C4 C3 C2 120.7(11) . . ?
C5 C4 C3 120.4(11) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.6(15) . . ?
C4 C5 P1 123.2(10) . . ?
C6 C5 P1 117.1(12) . . ?
C7 C6 C5 120.2(14) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.0(12) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.2(14) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
N2 C9 C10 109.5(11) . . ?
N2 C9 C2 123.5(14) . . ?
C10 C9 C2 127.0(14) . . ?
C11 C10 C9 108.7(14) . . ?
C11 C10 H10 125.6 . . ?
C9 C10 H10 125.7 . . ?
C10 C11 C12 107.4(13) . . ?
C10 C11 H11 126.3 . . ?
C12 C11 H11 126.3 . . ?
C13 C12 N2 125.5(15) . . ?
C13 C12 C11 124.3(13) . . ?
N2 C12 C11 110.2(12) . . ?
C12 C13 C14 119.1(15) . . ?
C12 C13 C20 121.0(12) . 3_666 ?
C14 C13 C20 118.5(11) . 3_666 ?
C15 C14 C19 119.7(13) . . ?
C15 C14 C13 121.9(14) . . ?
C19 C14 C13 118.3(12) . . ?
C14 C15 C16 120.1(15) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.7(13) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 117.3(13) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.4 . . ?
C19 C18 C17 121.8(15) . . ?
C19 C18 P2 129.1(12) . . ?
C17 C18 P2 108.7(11) . . ?
C18 C19 C14 120.1(13) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
N1 C20 C21 110.3(14) . . ?
N1 C20 C13 125.0(11) . 3_666 ?
C21 C20 C13 123.1(12) . 3_666 ?
C22 C21 C20 107.1(12) . . ?
C22 C21 H21 126.4 . . ?
C20 C21 H21 126.5 . . ?
C21 C22 C1 107.5(13) . . ?
C21 C22 H22 126.3 . . ?
C1 C22 H22 126.2 . . ?
O3 P1 O2 112.8(6) . . ?
O3 P1 O1 112.8(5) . . ?
O2 P1 O1 111.2(6) . . ?
O3 P1 C5 108.1(7) . . ?
O2 P1 C5 105.7(6) . . ?
O1 P1 C5 105.6(6) . . ?
P1 O2 Zn1 122.9(6) . 4_567 ?
P1 O3 Zn1 124.7(6) . 3_566 ?
O5 P2 O6 113.1(5) . . ?
O5 P2 O4 112.9(6) . . ?
O6 P2 O4 111.8(6) . . ?
O5 P2 C18 107.9(7) . . ?
O6 P2 C18 107.3(7) . . ?
O4 P2 C18 103.1(6) . . ?
P2 O4 Zn1 136.3(6) . . ?
P2 O5 H5 109.4 . . ?
P2 O6 Zn1 139.9(7) . 3_556 ?
O6 Zn1 O4 106.7(4) 3_556 . ?
O6 Zn1 O3 110.2(4) 3_556 3_566 ?
O4 Zn1 O3 108.5(5) . 3_566 ?
O6 Zn1 O2 111.5(4) 3_556 4_557 ?
O4 Zn1 O2 90.0(4) . 4_557 ?
O3 Zn1 O2 126.4(4) 3_566 4_557 ?
C23 N3 C24 126.5(11) . . ?
C23 N3 H3A 105.7 . . ?
C24 N3 H3A 105.7 . . ?
C23 N3 H3B 105.7 . . ?
C24 N3 H3B 105.7 . . ?
H3A N3 H3B 106.2 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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

N3 H3A O1 0.90 2.31 3.132(14) 151 2_564
N3 H3B O2 0.90 2.14 3.021(16) 165 3_566
O5 H5 O1 0.82 1.78 2.398(16) 131 3_566

_refine_diff_density_max         0.39
_refine_diff_density_min         -0.43
_refine_diff_density_rms         0.23
