# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mof6
_database_code_depnum_ccdc_archive 'CCDC 2082843'
loop_
_audit_author_name
_audit_author_address
'Vladimir Chernyshev'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2021-05-10 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT410_mof6                
;
PROBLEM: Short Intra H...H Contact H11 ..H15 . 1.68 Ang. 
RESPONSE: This crystal structure has been determined from the
laboratory powder pattern.
;
# end Validation Reply Form

_audit_creation_method           'MRIA, SHELXL-97'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 N4 O12 P4 Pd Zn2, 2(C3 H7 NO), H2 O'
_chemical_formula_sum            'C50 H44 N6 O15 P4 Pd Zn2'
_chemical_formula_weight         1329.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   20.5052(18)
_cell_length_b                   25.899(2)
_cell_length_c                   5.2570(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.923(11)
_cell_angle_gamma                90.00
_cell_volume                     2785.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1192
_cell_measurement_theta_min      2.750
_cell_measurement_theta_max      34.993

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    5.279
_exptl_absorpt_correction_type   none
_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 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              1 # parallel to 
# scattering vector 
# in reflection

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

_pd_spec_mounting                
; 
thin layer on the non-diffracting silicon plate
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

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

_pd_char_particle_morphology     'no specific habit'
_pd_char_colour                  'dark brown' # 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             295(2)


_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               
;
A.N.Frumkin Institute of Physical Chemistry and Electrochemistry RAS,
Moscow
;

_diffrn_ambient_temperature      295(2)
_diffrn_source                   'Fine focus X-ray tube'
_diffrn_source_target            Cu

_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       Empyrean
_diffrn_detector_type            ?



_diffrn_reflns_number            ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?


_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           CuK\a
_diffrn_radiation_wavelength     1.5418

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

_pd_meas_number_of_points        3883
_pd_meas_2theta_range_min        3.999
_pd_meas_2theta_range_max        69.993
_pd_meas_2theta_range_inc        0.017

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'simulated annealing (Zhukov et al., 2001)'
_computing_structure_refinement  MRIA
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'MRIA, SHELXL97 (Sheldrick, 2008)'

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

# 8. REFINEMENT DATA

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

_pd_proc_ls_special_details      
; ?
;

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

_pd_proc_ls_prof_R_factor        0.0393
_pd_proc_ls_prof_wR_factor       0.0522
_pd_proc_ls_prof_wR_expected     0.0267

_refine_special_details          
; 
?
;

_refine_ls_R_I_factor            0.0714
_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     153
_refine_ls_number_restraints     147
_refine_ls_number_constraints    37

# The following item is the same as CHI, the square root of 'CHI squared = 3.818'
_refine_ls_goodness_of_fit_all   1.954

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .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        3.999
_pd_proc_2theta_range_max        69.993
_pd_proc_2theta_range_inc        0.017

_pd_proc_wavelength              1.5418

_pd_block_diffractogram_id       MOF6_patt # 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   none
_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 0.053(2) Uiso 1 2 d S . .
N1 N 0.4478(5) 0.4485(4) 0.267(2) 0.065(2) Uiso 1 1 d . . .
N2 N 0.4430(5) 0.5588(4) 0.358(2) 0.065(2) Uiso 1 1 d . . .
C1 C 0.3935(6) 0.4567(5) 0.107(3) 0.065(2) Uiso 1 1 d . . .
C2 C 0.3666(7) 0.5062(5) 0.056(3) 0.065(2) Uiso 1 1 d . . .
C3 C 0.3040(6) 0.5098(5) -0.107(3) 0.065(2) Uiso 1 1 d . . .
C4 C 0.2503(6) 0.4789(5) -0.057(3) 0.065(2) Uiso 1 1 d . . .
H4 H 0.2546 0.4545 0.0728 0.078 Uiso 1 1 calc . . .
C5 C 0.1909(7) 0.4839(5) -0.197(3) 0.065(2) Uiso 1 1 d . . .
H5 H 0.1554 0.4638 -0.1569 0.078 Uiso 1 1 calc . . .
C6 C 0.1840(6) 0.5199(5) -0.404(3) 0.065(2) Uiso 1 1 d . . .
C7 C 0.2340(6) 0.5533(5) -0.433(3) 0.065(2) Uiso 1 1 d . . .
H7 H 0.2281 0.5808 -0.5466 0.078 Uiso 1 1 calc . . .
C8 C 0.2952(7) 0.5468(5) -0.294(3) 0.065(2) Uiso 1 1 d . . .
H8 H 0.3301 0.5680 -0.3294 0.078 Uiso 1 1 calc . . .
C9 C 0.3899(6) 0.5545(5) 0.182(3) 0.065(2) Uiso 1 1 d . . .
C10 C 0.3563(7) 0.6054(6) 0.172(3) 0.065(2) Uiso 1 1 d . . .
H10 H 0.3169 0.6125 0.0799 0.078 Uiso 1 1 calc . . .
C11 C 0.3920(6) 0.6398(5) 0.317(3) 0.065(2) Uiso 1 1 d . . .
H11 H 0.3824 0.6744 0.3448 0.078 Uiso 1 1 calc . . .
C12 C 0.4475(6) 0.6114(6) 0.419(3) 0.065(2) Uiso 1 1 d . . .
C13 C 0.4942(7) 0.6344(5) 0.588(3) 0.065(2) Uiso 1 1 d . . .
C14 C 0.4897(7) 0.6914(5) 0.632(3) 0.065(2) Uiso 1 1 d . . .
C15 C 0.4630(7) 0.7225(5) 0.431(3) 0.065(2) Uiso 1 1 d . . .
H15 H 0.4495 0.7075 0.2756 0.078 Uiso 1 1 calc . . .
C16 C 0.4567(7) 0.7746(5) 0.463(3) 0.065(2) Uiso 1 1 d . . .
H16 H 0.4378 0.7942 0.3292 0.078 Uiso 1 1 calc . . .
C17 C 0.4782(7) 0.8002(5) 0.696(3) 0.065(2) Uiso 1 1 d . . .
C18 C 0.5022(7) 0.7679(5) 0.892(3) 0.065(2) Uiso 1 1 d . . .
H18 H 0.5153 0.7824 1.0492 0.078 Uiso 1 1 calc . . .
C19 C 0.5073(7) 0.7149(5) 0.862(3) 0.065(2) Uiso 1 1 d . . .
H19 H 0.5229 0.6948 0.9998 0.078 Uiso 1 1 calc . . .
C20 C 0.4571(6) 0.3954(6) 0.250(3) 0.065(2) Uiso 1 1 d . . .
C21 C 0.4060(6) 0.3718(5) 0.093(3) 0.065(2) Uiso 1 1 d . . .
H21 H 0.4021 0.3369 0.0528 0.078 Uiso 1 1 calc . . .
C22 C 0.3643(7) 0.4098(5) 0.014(3) 0.065(2) Uiso 1 1 d . . .
H22 H 0.3247 0.4061 -0.0813 0.078 Uiso 1 1 calc . . .
P1 P 0.1029(2) 0.52580(19) -0.5397(12) 0.065(2) Uiso 1 1 d . . .
O1 O 0.0601(4) 0.5470(4) -0.3286(19) 0.065(2) Uiso 1 1 d . . .
O2 O 0.0780(4) 0.4752(4) -0.647(2) 0.065(2) Uiso 1 1 d . . .
O3 O 0.1068(4) 0.5687(3) -0.742(2) 0.065(2) Uiso 1 1 d . . .
H3 H 0.0703 0.5739 -0.8108 0.098 Uiso 1 1 calc . . .
P2 P 0.4610(2) 0.8703(2) 0.6877(10) 0.065(2) Uiso 1 1 d . . .
O4 O 0.5000(4) 0.8943(4) 0.4846(18) 0.065(2) Uiso 1 1 d . . .
O5 O 0.4777(4) 0.8914(4) 0.9474(18) 0.065(2) Uiso 1 1 d . . .
O6 O 0.3866(4) 0.8730(3) 0.6122(19) 0.065(2) Uiso 1 1 d . . .
H6 H 0.3667 0.8562 0.7140 0.098 Uiso 1 1 calc . . .
Zn1 Zn 0.48350(12) 0.92890(9) 0.2244(6) 0.057(2) Uiso 1 1 d . . .
C23 C 0.1933(7) 0.7375(5) 0.890(3) 0.077(4) Uiso 1 1 d . . .
H23A H 0.2028 0.7012 0.8812 0.116 Uiso 1 1 calc . . .
H23B H 0.1718 0.7486 0.7317 0.116 Uiso 1 1 calc . . .
H23C H 0.1653 0.7437 1.0262 0.116 Uiso 1 1 calc . . .
N3 N 0.2541(6) 0.7662(4) 0.938(3) 0.077(4) Uiso 1 1 d . . .
C24 C 0.2551(7) 0.8175(6) 0.959(3) 0.077(4) Uiso 1 1 d . . .
H24 H 0.2187 0.8371 0.9046 0.092 Uiso 1 1 calc . . .
C25 C 0.3149(7) 0.7386(5) 0.912(3) 0.077(4) Uiso 1 1 d . . .
H25A H 0.3062 0.7022 0.8991 0.116 Uiso 1 1 calc . . .
H25B H 0.3442 0.7451 1.0592 0.116 Uiso 1 1 calc . . .
H25C H 0.3345 0.7502 0.7619 0.116 Uiso 1 1 calc . . .
O7 O 0.3071(4) 0.8394(4) 1.0566(18) 0.077(4) Uiso 1 1 d . . .
O8 O 0.6861(9) 0.8420(7) 0.851(4) 0.077(4) Uiso 0.497(13) 1 d . . .
H81 H 0.6867 0.8619 0.7211 0.116 Uiso 0.497(13) 1 calc . . .
H82 H 0.6485 0.8282 0.8548 0.116 Uiso 0.497(13) 1 calc . . .

_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 N2 2.029(11) . ?
Pd1 N2 2.029(11) 3_666 ?
Pd1 N1 2.059(11) . ?
Pd1 N1 2.059(11) 3_666 ?
N1 C1 1.366(17) . ?
N1 C20 1.391(19) . ?
N2 C9 1.385(17) . ?
N2 C12 1.400(19) . ?
C1 C2 1.413(19) . ?
C1 C22 1.425(19) . ?
C2 C9 1.48(2) . ?
C2 C3 1.50(2) . ?
C3 C8 1.37(2) . ?
C3 C4 1.400(19) . ?
C4 C5 1.39(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.43(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.358(19) . ?
C6 P1 1.770(14) . ?
C7 C8 1.419(19) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.49(2) . ?
C10 C11 1.355(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.427(18) . ?
C11 H11 0.9299 . ?
C12 C13 1.394(19) . ?
C13 C20 1.48(2) 3_666 ?
C13 C14 1.50(2) . ?
C14 C19 1.38(2) . ?
C14 C15 1.41(2) . ?
C15 C16 1.366(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.43(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.39(2) . ?
C17 P2 1.848(14) . ?
C18 C19 1.39(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.425(19) . ?
C20 C13 1.48(2) 3_666 ?
C21 C22 1.350(19) . ?
C21 H21 0.9301 . ?
C22 H22 0.9300 . ?
P1 O2 1.502(11) . ?
P1 O3 1.544(11) . ?
P1 O1 1.560(11) . ?
O1 Zn1 1.729(9) 2_464 ?
O2 Zn1 1.766(9) 4_655 ?
O3 H3 0.8200 . ?
P2 O5 1.488(11) . ?
P2 O4 1.510(11) . ?
P2 O6 1.551(10) . ?
O4 Zn1 1.651(10) . ?
O5 Zn1 1.747(10) 1_556 ?
O6 H6 0.8200 . ?
Zn1 O1 1.729(9) 2_565 ?
Zn1 O5 1.747(10) 1_554 ?
Zn1 O2 1.766(9) 4_665 ?
C23 N3 1.458(19) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9601 . ?
N3 C24 1.333(18) . ?
N3 C25 1.450(19) . ?
C24 O7 1.282(16) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9599 . ?
O8 H81 0.8569 . ?
O8 H82 0.8506 . ?

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
N2 Pd1 N2 180.000(2) . 3_666 ?
N2 Pd1 N1 90.3(4) . . ?
N2 Pd1 N1 89.7(4) 3_666 . ?
N2 Pd1 N1 89.7(4) . 3_666 ?
N2 Pd1 N1 90.3(4) 3_666 3_666 ?
N1 Pd1 N1 180.0(5) . 3_666 ?
C1 N1 C20 102.8(11) . . ?
C1 N1 Pd1 129.4(9) . . ?
C20 N1 Pd1 127.6(9) . . ?
C9 N2 C12 105.5(10) . . ?
C9 N2 Pd1 126.3(9) . . ?
C12 N2 Pd1 128.2(8) . . ?
N1 C1 C2 123.3(13) . . ?
N1 C1 C22 112.6(12) . . ?
C2 C1 C22 124.0(12) . . ?
C1 C2 C9 124.9(13) . . ?
C1 C2 C3 118.2(12) . . ?
C9 C2 C3 116.2(11) . . ?
C8 C3 C4 117.7(12) . . ?
C8 C3 C2 121.2(12) . . ?
C4 C3 C2 120.7(13) . . ?
C5 C4 C3 121.4(14) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.2(13) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 117.8(13) . . ?
C7 C6 P1 126.4(11) . . ?
C5 C6 P1 113.8(10) . . ?
C6 C7 C8 120.8(14) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 121.3(13) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
N2 C9 C2 125.6(12) . . ?
N2 C9 C10 107.1(11) . . ?
C2 C9 C10 126.8(12) . . ?
C11 C10 C9 109.3(12) . . ?
C11 C10 H10 125.3 . . ?
C9 C10 H10 125.3 . . ?
C10 C11 C12 105.0(12) . . ?
C10 C11 H11 127.5 . . ?
C12 C11 H11 127.5 . . ?
C13 C12 N2 126.3(12) . . ?
C13 C12 C11 120.9(13) . . ?
N2 C12 C11 112.1(11) . . ?
C12 C13 C20 123.3(13) . 3_666 ?
C12 C13 C14 118.1(12) . . ?
C20 C13 C14 118.1(12) 3_666 . ?
C19 C14 C15 118.0(13) . . ?
C19 C14 C13 123.6(13) . . ?
C15 C14 C13 118.3(13) . . ?
C16 C15 C14 120.5(14) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 122.3(13) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 115.3(12) . . ?
C18 C17 P2 131.6(12) . . ?
C16 C17 P2 112.7(10) . . ?
C19 C18 C17 122.4(14) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C14 C19 C18 121.2(13) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
N1 C20 C21 111.3(12) . . ?
N1 C20 C13 124.4(12) . 3_666 ?
C21 C20 C13 123.2(13) . 3_666 ?
C22 C21 C20 106.9(12) . . ?
C22 C21 H21 126.6 . . ?
C20 C21 H21 126.6 . . ?
C21 C22 C1 105.9(12) . . ?
C21 C22 H22 127.1 . . ?
C1 C22 H22 127.1 . . ?
O2 P1 O3 113.6(7) . . ?
O2 P1 O1 112.4(6) . . ?
O3 P1 O1 107.2(6) . . ?
O2 P1 C6 111.2(6) . . ?
O3 P1 C6 104.4(6) . . ?
O1 P1 C6 107.5(7) . . ?
P1 O1 Zn1 143.3(7) . 2_464 ?
P1 O2 Zn1 153.7(6) . 4_655 ?
P1 O3 H3 109.5 . . ?
O5 P2 O4 113.4(6) . . ?
O5 P2 O6 112.3(6) . . ?
O4 P2 O6 111.0(6) . . ?
O5 P2 C17 107.9(7) . . ?
O4 P2 C17 108.1(7) . . ?
O6 P2 C17 103.5(6) . . ?
P2 O4 Zn1 136.1(6) . . ?
P2 O5 Zn1 165.1(7) . 1_556 ?
P2 O6 H6 109.5 . . ?
O4 Zn1 O1 101.1(5) . 2_565 ?
O4 Zn1 O5 112.8(5) . 1_554 ?
O1 Zn1 O5 94.4(5) 2_565 1_554 ?
O4 Zn1 O2 131.4(5) . 4_665 ?
O1 Zn1 O2 111.1(4) 2_565 4_665 ?
O5 Zn1 O2 100.3(5) 1_554 4_665 ?
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 . . ?
C24 N3 C25 119.4(12) . . ?
C24 N3 C23 122.0(12) . . ?
C25 N3 C23 117.6(11) . . ?
O7 C24 N3 118.8(12) . . ?
O7 C24 H24 120.6 . . ?
N3 C24 H24 120.6 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H81 O8 H82 109.4 . . ?

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

O3 H3 O4 0.82 1.92 2.711(13) 161 2_463
O6 H6 O7 0.82 2.29 3.065(13) 159 .
O8 H81 O3 0.85 2.45 2.85(2) 110 2_566

_refine_diff_density_max         0.518
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.315
####################################################################### 
# 
# 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_ez106
_database_code_depnum_ccdc_archive 'CCDC 2212074'
loop_
_audit_author_name
_audit_author_address
'Vladimir Chernyshev'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2022-10-10 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_ez106               
;
PROBLEM: Short Inter D...A Contact O4 ..O4 . 2.69 Ang. 
RESPONSE: This crystal structure has been determined from the
laboratory powder pattern.
;
# end Validation Reply Form


_audit_creation_method           'MRIA, SHELXL-97'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C62 H53 N16 O12 P4 Pd Zn2 +, C3 H3 N2 -, 0.6(C3 H4 N2), 2.2(H2 O)'
_chemical_formula_sum            'C66.80 H60.60 N19.20 O14.20 P4 Pd Zn2'
_chemical_formula_weight         1720.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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                   19.1484(17)
_cell_length_b                   34.587(2)
_cell_length_c                   12.4658(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.124(19)
_cell_angle_gamma                90.00
_cell_volume                     7140.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1551
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      35.00

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3502
_exptl_absorpt_coefficient_mu    4.312
_exptl_absorpt_correction_type   none
_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 # parallel to 
# scattering vector 
# in transmission

_pd_spec_size_thick              1 # parallel to 
# scattering vector 
# in reflection

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

_pd_spec_mounting                
; 
thin layer on the non-diffracting silicon plate
;
_pd_spec_mount_mode              reflection # options are 'reflection' 
# or 'transmission'

_pd_spec_shape                   flat_sheet # 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             295(2)


_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               
;
A.N.Frumkin Institute of Physical Chemistry and Electrochemistry RAS,
Moscow
;

_diffrn_ambient_temperature      295(2)
_diffrn_source                   'Fine focus X-ray tube'
_diffrn_source_target            Cu

_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       Empyrean
_diffrn_detector_type            ?



_diffrn_reflns_number            ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?


_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           CuK\a
_diffrn_radiation_wavelength     1.5418

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

_pd_meas_number_of_points        3854
_pd_meas_2theta_range_min        4.508
_pd_meas_2theta_range_max        70.009
_pd_meas_2theta_range_inc        0.017

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'simulated annealing (Zhukov et al., 2001)'
_computing_structure_refinement  MRIA
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'MRIA, SHELXL97 (Sheldrick, 2008)'

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

# 8. REFINEMENT DATA

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

_pd_proc_ls_special_details      
; ?
;

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

_pd_proc_ls_prof_R_factor        0.0227
_pd_proc_ls_prof_wR_factor       0.0328
_pd_proc_ls_prof_wR_expected     0.0130

_refine_special_details          
; 
?
;

_refine_ls_R_I_factor            0.0580
_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     220
_refine_ls_number_restraints     197
_refine_ls_number_constraints    43

# The following item is the same as CHI, the square root of 'CHI squared = 6.355'
_refine_ls_goodness_of_fit_all   2.521

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .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        4.508
_pd_proc_2theta_range_max        70.009
_pd_proc_2theta_range_inc        0.017

_pd_proc_wavelength              1.5418

_pd_block_diffractogram_id       ez106_patt # 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   none
_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 0.0000 0.0000 0.0000 0.057(2) Uiso 1 2 d S . .
N1 N -0.0456(5) 0.0470(3) -0.1101(7) 0.063(3) Uiso 1 1 d . . .
N2 N 0.0583(5) 0.0380(3) 0.1471(7) 0.063(3) Uiso 1 1 d . . .
C1 C -0.0302(5) 0.0851(3) -0.0769(8) 0.063(3) Uiso 1 1 d . . .
C2 C 0.0229(6) 0.1008(3) 0.0379(8) 0.063(3) Uiso 1 1 d . . .
C3 C 0.0260(5) 0.1443(3) 0.0526(8) 0.063(3) Uiso 1 1 d . . .
C4 C -0.0302(6) 0.1623(3) 0.0759(9) 0.063(3) Uiso 1 1 d . . .
H4 H -0.0702 0.1475 0.0775 0.076 Uiso 1 1 calc . . .
C5 C -0.0277(6) 0.2024(3) 0.0971(9) 0.063(3) Uiso 1 1 d . . .
H5 H -0.0667 0.2140 0.1100 0.076 Uiso 1 1 calc . . .
C6 C 0.0329(5) 0.2245(4) 0.0986(8) 0.063(3) Uiso 1 1 d . . .
C7 C 0.0893(6) 0.2069(3) 0.0754(8) 0.063(3) Uiso 1 1 d . . .
H7 H 0.1293 0.2217 0.0738 0.076 Uiso 1 1 calc . . .
C8 C 0.0861(6) 0.1663(3) 0.0541(8) 0.063(3) Uiso 1 1 d . . .
H8 H 0.1250 0.1546 0.0411 0.076 Uiso 1 1 calc . . .
C9 C 0.0637(6) 0.0783(4) 0.1483(9) 0.063(3) Uiso 1 1 d . . .
C10 C 0.1175(6) 0.0910(3) 0.2767(9) 0.063(3) Uiso 1 1 d . . .
H10 H 0.1300 0.1165 0.3035 0.076 Uiso 1 1 calc . . .
C11 C 0.1451(5) 0.0598(3) 0.3477(9) 0.063(3) Uiso 1 1 d . . .
H11 H 0.1797 0.0593 0.4331 0.076 Uiso 1 1 calc . . .
C12 C 0.1110(6) 0.0266(3) 0.2665(9) 0.063(3) Uiso 1 1 d . . .
C13 C 0.1264(6) -0.0115(3) 0.3082(9) 0.063(3) Uiso 1 1 d . . .
C14 C 0.1951(6) -0.0178(3) 0.4398(8) 0.063(3) Uiso 1 1 d . . .
C15 C 0.2742(6) -0.0135(3) 0.4640(9) 0.063(3) Uiso 1 1 d . . .
H15 H 0.2834 -0.0047 0.4017 0.076 Uiso 1 1 calc . . .
C16 C 0.3394(6) -0.0223(3) 0.5802(8) 0.063(3) Uiso 1 1 d . . .
H16 H 0.3920 -0.0190 0.5965 0.076 Uiso 1 1 calc . . .
C17 C 0.3245(6) -0.0361(3) 0.6714(9) 0.063(3) Uiso 1 1 d . . .
C18 C 0.2478(6) -0.0402(3) 0.6490(9) 0.063(3) Uiso 1 1 d . . .
H18 H 0.2390 -0.0484 0.7122 0.076 Uiso 1 1 calc . . .
C19 C 0.1814(6) -0.0321(3) 0.5306(9) 0.063(3) Uiso 1 1 d . . .
H19 H 0.1290 -0.0364 0.5141 0.076 Uiso 1 1 calc . . .
C20 C -0.0978(6) 0.0455(3) -0.2359(9) 0.063(3) Uiso 1 1 d . . .
C21 C -0.1149(6) 0.0860(3) -0.2842(9) 0.063(3) Uiso 1 1 d . . .
H21 H -0.1474 0.0934 -0.3665 0.076 Uiso 1 1 calc . . .
C22 C -0.0752(6) 0.1092(3) -0.1883(9) 0.063(3) Uiso 1 1 d . . .
H22 H -0.0756 0.1361 -0.1907 0.076 Uiso 1 1 calc . . .
P1 P 0.0348(2) 0.27600(13) 0.1228(3) 0.072(6) Uiso 1 1 d . . .
O1 O 0.0794(4) 0.2919(2) 0.0601(6) 0.074(7) Uiso 1 1 d . . .
O2 O 0.0753(4) 0.2848(2) 0.2579(6) 0.074(7) Uiso 1 1 d . . .
H2 H 0.0749 0.2655 0.2957 0.111 Uiso 1 1 calc . . .
O3 O -0.0538(4) 0.2897(2) 0.0556(6) 0.074(7) Uiso 1 1 d . . .
H3 H -0.0806 0.2761 -0.0056 0.111 Uiso 1 1 calc . . .
P2 P 0.4111(2) -0.04350(13) 0.8249(3) 0.077(6) Uiso 1 1 d . . .
O4 O 0.4364(4) -0.0045(2) 0.8850(5) 0.080(7) Uiso 1 1 d . . .
O5 O 0.4812(4) -0.0657(2) 0.8315(5) 0.080(7) Uiso 1 1 d . . .
H5A H 0.4832 -0.0618 0.7682 0.120 Uiso 0.50 1 calc P . .
O6 O 0.3757(4) -0.0670(2) 0.8937(6) 0.080(7) Uiso 1 1 d . . .
H6 H 0.4103 -0.0694 0.9669 0.120 Uiso 1 1 calc . . .
Zn1 Zn 0.16970(9) 0.32340(6) 0.08240(14) 0.069(3) Uiso 1 1 d . . .
N3 N 0.1603(5) 0.3743(3) 0.1486(7) 0.122(9) Uiso 1 1 d . . .
C23 C 0.1417(7) 0.4089(4) 0.0955(10) 0.122(9) Uiso 1 1 d . . .
H23 H 0.1242 0.4135 0.0123 0.146 Uiso 1 1 calc . . .
N4 N 0.1512(5) 0.4358(3) 0.1757(7) 0.122(9) Uiso 1 1 d . . .
H4A H 0.1410 0.4600 0.1597 0.146 Uiso 1 1 calc . . .
C24 C 0.1811(7) 0.4182(3) 0.2931(10) 0.122(9) Uiso 1 1 d . . .
H24 H 0.1976 0.4304 0.3686 0.146 Uiso 1 1 calc . . .
C25 C 0.1805(7) 0.3796(4) 0.2719(10) 0.122(9) Uiso 1 1 d . . .
H25 H 0.1916 0.3601 0.3296 0.146 Uiso 1 1 calc . . .
N5 N 0.2735(5) 0.2990(3) 0.1881(8) 0.133(11) Uiso 1 1 d . . .
C26 C 0.2944(6) 0.2697(4) 0.2688(9) 0.133(11) Uiso 1 1 d . . .
H26 H 0.2595 0.2577 0.2900 0.160 Uiso 1 1 calc . . .
N6 N 0.3709(5) 0.2601(3) 0.3144(7) 0.133(11) Uiso 1 1 d . . .
C27 C 0.4023(6) 0.2852(4) 0.2662(10) 0.133(11) Uiso 1 1 d . . .
H27 H 0.4567 0.2882 0.2915 0.160 Uiso 1 1 calc . . .
C28 C 0.3419(7) 0.3044(3) 0.1773(10) 0.133(11) Uiso 1 1 d . . .
H28 H 0.3443 0.3192 0.1169 0.160 Uiso 1 1 calc . . .
N7 N 0.1634(5) 0.3340(3) -0.0824(7) 0.129(11) Uiso 1 1 d . . .
C29 C 0.2150(7) 0.3518(4) -0.1054(10) 0.129(11) Uiso 1 1 d . . .
H29 H 0.2613 0.3643 -0.0457 0.155 Uiso 1 1 calc . . .
N8 N 0.1920(5) 0.3496(3) -0.2280(8) 0.129(11) Uiso 1 1 d . . .
H8A H 0.2185 0.3582 -0.2618 0.155 Uiso 1 1 calc . . .
C30 C 0.1184(6) 0.3311(4) -0.2876(9) 0.129(11) Uiso 1 1 d . . .
H30 H 0.0818 0.3289 -0.3721 0.155 Uiso 1 1 calc . . .
C31 C 0.1137(6) 0.3173(4) -0.1917(9) 0.129(11) Uiso 1 1 d . . .
H31 H 0.0785 0.2975 -0.2000 0.155 Uiso 1 1 calc . . .
C32 C 0.0000 0.4390(5) 0.2500 0.071(9) Uiso 1 2 d S . .
H32 H 0.0000 0.4659 0.2500 0.085 Uiso 1 2 calc S . .
N9 N 0.0222(5) 0.4171(3) 0.3494(6) 0.071(9) Uiso 1 1 d . . .
C33 C 0.0095(8) 0.3784(3) 0.3140(8) 0.071(9) Uiso 1 1 d . . .
H33 H 0.0126 0.3572 0.3620 0.085 Uiso 1 1 calc . . .
N10 N 0.2186(18) -0.2804(9) -0.017(3) 0.150 Uiso 0.3(1) 1 d P . .
H10A H 0.1903 -0.3004 -0.0230 0.180 Uiso 0.30 1 d P . .
C34 C 0.288(3) -0.2702(13) 0.080(3) 0.150 Uiso 0.30(8) 1 d P . .
H34 H 0.3139 -0.2839 0.1544 0.180 Uiso 0.30 1 d P . .
N11 N 0.3169(16) -0.2390(11) 0.060(3) 0.150 Uiso 0.30(8) 1 d P . .
C35 C 0.259(2) -0.2265(12) -0.056(3) 0.150 Uiso 0.30(8) 1 d P . .
H35 H 0.2607 -0.2035 -0.0935 0.180 Uiso 0.30 1 d P . .
C36 C 0.200(2) -0.2534(13) -0.107(3) 0.150 Uiso 0.30(8) 1 d P . .
H36 H 0.1556 -0.2534 -0.1868 0.180 Uiso 0.30 1 d P . .
O1W O 0.1796(14) -0.3190(11) 0.064(1) 0.101 Uiso 0.80(9) 1 d . . .
O2W O 0.217(3) -0.213(2) -0.112(5) 0.101 Uiso 0.3(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 2.021(9) 5 ?
Pd1 N1 2.021(9) . ?
Pd1 N2 2.069(8) . ?
Pd1 N2 2.069(8) 5 ?
N1 C1 1.368(15) . ?
N1 C20 1.374(11) . ?
N2 C12 1.372(11) . ?
N2 C9 1.397(16) . ?
C1 C2 1.384(12) . ?
C1 C22 1.471(14) . ?
C2 C9 1.425(14) . ?
C2 C3 1.513(17) . ?
C3 C8 1.372(16) . ?
C3 C4 1.394(17) . ?
C4 C5 1.408(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(17) . ?
C6 P1 1.804(13) . ?
C7 C8 1.425(15) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.470(13) . ?
C10 C11 1.326(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.451(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(15) . ?
C13 C20 1.414(15) 5 ?
C13 C14 1.518(11) . ?
C14 C19 1.376(18) . ?
C14 C15 1.396(17) . ?
C15 C16 1.391(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.358(18) . ?
C17 P2 1.814(9) . ?
C18 C19 1.411(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C13 1.414(15) 5 ?
C20 C21 1.495(16) . ?
C21 C22 1.319(14) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
P1 O2 1.490(7) . ?
P1 O1 1.521(10) . ?
P1 O3 1.542(8) . ?
O1 Zn1 1.942(8) . ?
O2 H2 0.8200 . ?
O3 H3 0.8200 . ?
P2 O4 1.500(9) . ?
P2 O5 1.512(9) . ?
P2 O6 1.562(11) . ?
O5 H5A 0.8200 . ?
O6 H6 0.8200 . ?
Zn1 N5 1.942(8) . ?
Zn1 N3 1.990(10) . ?
Zn1 N7 2.030(10) . ?
N3 C23 1.327(15) . ?
N3 C25 1.396(16) . ?
C23 N4 1.310(16) . ?
C23 H23 0.9300 . ?
N4 C24 1.414(15) . ?
N4 H4A 0.8599 . ?
C24 C25 1.360(17) . ?
C24 H24 0.9299 . ?
C25 H25 0.9300 . ?
N5 C26 1.340(15) . ?
N5 C28 1.395(18) . ?
C26 N6 1.320(15) . ?
C26 H26 0.9300 . ?
N6 C27 1.356(18) . ?
C27 C28 1.312(14) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
N7 C29 1.312(19) . ?
N7 C31 1.339(13) . ?
C29 N8 1.364(16) . ?
C29 H29 0.9300 . ?
N8 C30 1.377(13) . ?
N8 H8A 0.8600 . ?
C30 C31 1.332(18) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 N9 1.327(12) 2 ?
C32 N9 1.327(12) . ?
C32 H32 0.9300 . ?
N9 C33 1.392(13) . ?
C33 C33 1.45(2) 2 ?
C33 H33 0.9300 . ?
N10 C34 1.33(4) . ?
N10 C36 1.36(5) . ?
N10 H10A 0.8599 . ?
C34 N11 1.29(6) . ?
C34 H34 0.9297 . ?
N11 C35 1.38(4) . ?
C35 C36 1.35(6) . ?
C35 H35 0.9297 . ?
C36 H36 0.9298 . ?

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) 5 . ?
N1 Pd1 N2 93.0(3) 5 . ?
N1 Pd1 N2 87.0(3) . . ?
N1 Pd1 N2 87.0(3) 5 5 ?
N1 Pd1 N2 93.0(3) . 5 ?
N2 Pd1 N2 180.0(6) . 5 ?
C1 N1 C20 107.7(9) . . ?
C1 N1 Pd1 128.0(5) . . ?
C20 N1 Pd1 124.3(8) . . ?
C12 N2 C9 105.4(8) . . ?
C12 N2 Pd1 123.7(7) . . ?
C9 N2 Pd1 130.3(6) . . ?
N1 C1 C2 128.7(9) . . ?
N1 C1 C22 109.0(7) . . ?
C2 C1 C22 122.1(11) . . ?
C1 C2 C9 123.1(11) . . ?
C1 C2 C3 118.6(9) . . ?
C9 C2 C3 117.2(9) . . ?
C8 C3 C4 118.6(11) . . ?
C8 C3 C2 122.3(11) . . ?
C4 C3 C2 118.8(10) . . ?
C3 C4 C5 121.5(11) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 119.8(12) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.3(11) . . ?
C5 C6 P1 119.7(9) . . ?
C7 C6 P1 121.0(9) . . ?
C6 C7 C8 120.3(11) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 120.4(11) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N2 C9 C2 122.2(9) . . ?
N2 C9 C10 108.5(9) . . ?
C2 C9 C10 129.3(11) . . ?
C11 C10 C9 108.1(10) . . ?
C11 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
C10 C11 C12 106.8(8) . . ?
C10 C11 H11 126.6 . . ?
C12 C11 H11 126.6 . . ?
N2 C12 C13 125.4(9) . . ?
N2 C12 C11 111.0(9) . . ?
C13 C12 C11 123.5(8) . . ?
C12 C13 C20 127.4(9) . 5 ?
C12 C13 C14 116.5(9) . . ?
C20 C13 C14 114.7(9) 5 . ?
C19 C14 C15 119.7(8) . . ?
C19 C14 C13 121.4(10) . . ?
C15 C14 C13 118.4(11) . . ?
C16 C15 C14 120.7(12) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 118.8(11) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C18 C17 C16 120.9(8) . . ?
C18 C17 P2 121.6(10) . . ?
C16 C17 P2 117.2(9) . . ?
C17 C18 C19 120.6(12) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 119.2(11) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N1 C20 C13 125.9(10) . 5 ?
N1 C20 C21 108.1(9) . . ?
C13 C20 C21 125.9(8) 5 . ?
C22 C21 C20 107.2(8) . . ?
C22 C21 H21 126.4 . . ?
C20 C21 H21 126.4 . . ?
C21 C22 C1 108.0(10) . . ?
C21 C22 H22 126.0 . . ?
C1 C22 H22 126.0 . . ?
O2 P1 O1 113.5(4) . . ?
O2 P1 O3 111.0(5) . . ?
O1 P1 O3 111.0(4) . . ?
O2 P1 C6 110.3(5) . . ?
O1 P1 C6 103.9(5) . . ?
O3 P1 C6 106.8(4) . . ?
P1 O1 Zn1 144.9(4) . . ?
P1 O2 H2 109.5 . . ?
P1 O3 H3 109.5 . . ?
O4 P2 O5 112.0(5) . . ?
O4 P2 O6 108.3(5) . . ?
O5 P2 O6 108.9(5) . . ?
O4 P2 C17 107.2(5) . . ?
O5 P2 C17 116.5(5) . . ?
O6 P2 C17 103.5(5) . . ?
P2 O5 H5A 109.5 . . ?
P2 O6 H6 109.5 . . ?
N5 Zn1 O1 112.8(4) . . ?
N5 Zn1 N3 112.2(3) . . ?
O1 Zn1 N3 107.2(4) . . ?
N5 Zn1 N7 106.6(4) . . ?
O1 Zn1 N7 111.1(3) . . ?
N3 Zn1 N7 106.7(4) . . ?
C23 N3 C25 106.7(10) . . ?
C23 N3 Zn1 130.4(9) . . ?
C25 N3 Zn1 122.7(8) . . ?
N4 C23 N3 111.1(11) . . ?
N4 C23 H23 124.4 . . ?
N3 C23 H23 124.4 . . ?
C23 N4 C24 108.3(10) . . ?
C23 N4 H4A 125.9 . . ?
C24 N4 H4A 125.9 . . ?
C25 C24 N4 105.2(10) . . ?
C25 C24 H24 127.4 . . ?
N4 C24 H24 127.4 . . ?
C24 C25 N3 108.3(11) . . ?
C24 C25 H25 125.9 . . ?
N3 C25 H25 125.9 . . ?
C26 N5 C28 103.5(9) . . ?
C26 N5 Zn1 131.0(9) . . ?
C28 N5 Zn1 124.6(7) . . ?
N6 C26 N5 111.2(12) . . ?
N6 C26 H26 124.4 . . ?
N5 C26 H26 124.4 . . ?
C26 N6 C27 106.9(10) . . ?
C28 C27 N6 107.4(11) . . ?
C28 C27 H27 126.3 . . ?
N6 C27 H27 126.3 . . ?
C27 C28 N5 108.9(12) . . ?
C27 C28 H28 125.6 . . ?
N5 C28 H28 125.6 . . ?
C29 N7 C31 102.0(10) . . ?
C29 N7 Zn1 129.6(7) . . ?
C31 N7 Zn1 127.1(9) . . ?
N7 C29 N8 111.3(9) . . ?
N7 C29 H29 124.3 . . ?
N8 C29 H29 124.3 . . ?
C29 N8 C30 107.3(11) . . ?
C29 N8 H8A 126.3 . . ?
C30 N8 H8A 126.3 . . ?
C31 C30 N8 101.2(8) . . ?
C31 C30 H30 129.4 . . ?
N8 C30 H30 129.4 . . ?
C30 C31 N7 115.2(11) . . ?
C30 C31 H31 122.4 . . ?
N7 C31 H31 122.4 . . ?
N9 C32 N9 110.4(14) 2 . ?
N9 C32 H32 124.8 2 . ?
N9 C32 H32 124.8 . . ?
C32 N9 C33 109.2(9) . . ?
N9 C33 C33 104.9(6) . 2 ?
N9 C33 H33 127.6 . . ?
C33 C33 H33 127.6 2 . ?
C34 N10 C36 107(3) . . ?
C34 N10 H10A 126.3 . . ?
C36 N10 H10A 126.3 . . ?
N11 C34 N10 112(3) . . ?
N11 C34 H34 124.0 . . ?
N10 C34 H34 124.0 . . ?
C34 N11 C35 106(3) . . ?
C36 C35 N11 108(4) . . ?
C36 C35 H35 125.8 . . ?
N11 C35 H35 125.8 . . ?
C35 C36 N10 106(3) . . ?
C35 C36 H36 127.0 . . ?
N10 C36 H36 127.0 . . ?

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

N4 H4A O4 0.86 2.01 2.785(13) 149.00 7_556
O2 H2 O3 0.82 2.25 2.562(10) 103.00 2_555
O3 H3 N6 0.82 2.32 3.120(11) 166.00 8_455
O5 H5A O5 0.82 1.70 2.473(10) 157.00 2_656
O6 H6 N9 0.82 2.04 2.845(9) 167.00 4_546
N8 H8A O1W 0.86 2.34 2.697(13) 105.00 6_555


_refine_diff_density_max         0.607
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.390
