# 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_PdD(CMP)PP
_database_code_depnum_ccdc_archive 'CCDC 1904436'
loop_
_audit_author_name
_audit_author_address
'Anna Sinelshchikova'
;A.N. Frumkin Institute of Physical Chemistry and Electrochemistry Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2019-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            PdD(CMP)PP
_chemical_name_systematic        
'[10-(Diethoxyphosphoryl)-5,15-bis{p-(methoxycarbonyl)phenyl}porphyrinato(2-)] palladium(II) chloroform solvate'
_chemical_formula_moiety         'C40 H33 N4 O7 P Pd, C H Cl3'
_chemical_formula_sum            'C41 H34 Cl3 N4 O7 P Pd'
_chemical_formula_weight         938.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7842(3)
_cell_length_b                   11.5565(4)
_cell_length_c                   17.0314(6)
_cell_angle_alpha                72.119(2)
_cell_angle_beta                 75.384(2)
_cell_angle_gamma                85.933(2)
_cell_volume                     1954.63(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5329
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.968
_cell_measurement_theta_min      2.945
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0456 before and 0.0416 after correction. The Ratio of minimum to maximum transmission is 0.9223. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_recrystallization_method CHCl3-hexane
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24057
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         3.013
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8738
_reflns_number_total             11378
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         11378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+0.2672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0844
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1S(H1S)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C16(H16), C17(H17),
 C19(H19), C21(H21), C22(H22), C26(H26), C27(H27), C31(H31), C32(H32), C34(H34),
  C35(H35)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C40(H40A,H40B,H40C), C38(H38A,H38B,
 H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.96177(2) 0.50834(2) 0.68628(2) 0.00920(5) Uani 1 1 d . . . . .
P1 P 0.77750(5) 0.31926(6) 1.01597(4) 0.01291(12) Uani 1 1 d . . . . .
O1 O 0.63887(15) 0.32751(16) 1.05059(11) 0.0167(4) Uani 1 1 d . . . . .
O2 O 0.86514(15) 0.38993(16) 1.04703(10) 0.0173(4) Uani 1 1 d . . . . .
O3 O 0.82645(15) 0.18427(16) 1.04473(11) 0.0186(4) Uani 1 1 d . . . . .
O4 O 1.79173(17) 0.07585(19) 0.68638(12) 0.0275(4) Uani 1 1 d . . . . .
O5 O 1.78768(16) 0.16097(17) 0.78884(13) 0.0242(4) Uani 1 1 d . . . . .
O6 O 0.16649(16) 0.98680(17) 0.67044(13) 0.0237(4) Uani 1 1 d . . . . .
O7 O 0.11998(15) 0.84850(16) 0.61357(12) 0.0186(4) Uani 1 1 d . . . . .
N1 N 0.79077(17) 0.51270(18) 0.76785(12) 0.0117(4) Uani 1 1 d . . . . .
N2 N 0.89680(17) 0.62611(18) 0.59069(12) 0.0115(4) Uani 1 1 d . . . . .
N3 N 1.13305(17) 0.50254(18) 0.60476(12) 0.0113(4) Uani 1 1 d . . . . .
N4 N 1.02845(17) 0.39500(18) 0.78234(12) 0.0109(4) Uani 1 1 d . . . . .
C1 C 0.8357(2) 0.3792(2) 0.90155(14) 0.0120(4) Uani 1 1 d . . . . .
C2 C 0.7556(2) 0.4532(2) 0.85379(14) 0.0116(4) Uani 1 1 d . . . . .
C3 C 0.6230(2) 0.4817(2) 0.88686(15) 0.0139(5) Uani 1 1 d . . . . .
H3 H 0.574834 0.452133 0.944115 0.017 Uiso 1 1 calc R . . . .
C4 C 0.5809(2) 0.5577(2) 0.82168(15) 0.0130(5) Uani 1 1 d . . . . .
H4 H 0.497634 0.591738 0.824508 0.016 Uiso 1 1 calc R . . . .
C5 C 0.6851(2) 0.5781(2) 0.74678(15) 0.0125(4) Uani 1 1 d . . . . .
C6 C 0.6773(2) 0.6552(2) 0.66794(15) 0.0127(4) Uani 1 1 d . . . . .
C7 C 0.5533(2) 0.7191(2) 0.65970(15) 0.0132(5) Uani 1 1 d . . . . .
C8 C 0.5281(2) 0.8296(2) 0.67635(18) 0.0222(6) Uani 1 1 d . . . . .
H8 H 0.590565 0.865926 0.692151 0.027 Uiso 1 1 calc R . . . .
C9 C 0.4122(2) 0.8878(2) 0.67011(17) 0.0211(5) Uani 1 1 d . . . . .
H9 H 0.395195 0.962960 0.682402 0.025 Uiso 1 1 calc R . . . .
C10 C 0.3211(2) 0.8359(2) 0.64587(15) 0.0137(5) Uani 1 1 d . . . . .
C11 C 0.1960(2) 0.8999(2) 0.64473(15) 0.0155(5) Uani 1 1 d . . . . .
C12 C -0.0063(2) 0.9011(3) 0.61563(19) 0.0240(6) Uani 1 1 d . . . . .
H12A H -0.052493 0.861873 0.587865 0.036 Uiso 1 1 calc GR . . . .
H12B H 0.001944 0.988440 0.585590 0.036 Uiso 1 1 calc GR . . . .
H12C H -0.053793 0.888712 0.674828 0.036 Uiso 1 1 calc GR . . . .
C13 C 0.3460(2) 0.7259(2) 0.62800(17) 0.0175(5) Uani 1 1 d . . . . .
H13 H 0.284201 0.690492 0.611111 0.021 Uiso 1 1 calc R . . . .
C14 C 0.4621(2) 0.6678(2) 0.63495(17) 0.0181(5) Uani 1 1 d . . . . .
H14 H 0.479274 0.592552 0.622727 0.022 Uiso 1 1 calc R . . . .
C15 C 0.7779(2) 0.6788(2) 0.59526(15) 0.0135(5) Uani 1 1 d . . . . .
C16 C 0.7727(2) 0.7623(2) 0.51403(15) 0.0151(5) Uani 1 1 d . . . . .
H16 H 0.701676 0.810856 0.500721 0.018 Uiso 1 1 calc R . . . .
C17 C 0.8877(2) 0.7589(2) 0.46001(16) 0.0176(5) Uani 1 1 d . . . . .
H17 H 0.912638 0.804256 0.401567 0.021 Uiso 1 1 calc R . . . .
C18 C 0.9647(2) 0.6739(2) 0.50765(15) 0.0137(5) Uani 1 1 d . . . . .
C19 C 1.0890(2) 0.6446(2) 0.47462(15) 0.0142(5) Uani 1 1 d . . . . .
H19 H 1.124700 0.682601 0.415843 0.017 Uiso 1 1 calc R . . . .
C20 C 1.1662(2) 0.5651(2) 0.51953(15) 0.0134(5) Uani 1 1 d . . . . .
C21 C 1.2962(2) 0.5378(2) 0.48290(15) 0.0159(5) Uani 1 1 d . . . . .
H21 H 1.341685 0.568927 0.425128 0.019 Uiso 1 1 calc R . . . .
C22 C 1.3410(2) 0.4594(2) 0.54626(15) 0.0146(5) Uani 1 1 d . . . . .
H22 H 1.424355 0.425381 0.541390 0.018 Uiso 1 1 calc R . . . .
C23 C 1.2395(2) 0.4369(2) 0.62253(14) 0.0118(4) Uani 1 1 d . . . . .
C24 C 1.2490(2) 0.3646(2) 0.70291(15) 0.0119(4) Uani 1 1 d . . . . .
C25 C 1.3759(2) 0.3057(2) 0.71067(15) 0.0130(5) Uani 1 1 d . . . . .
C26 C 1.4262(2) 0.2212(2) 0.66770(15) 0.0153(5) Uani 1 1 d . . . . .
H26 H 1.379321 0.199657 0.633870 0.018 Uiso 1 1 calc R . . . .
C27 C 1.5450(2) 0.1683(2) 0.67421(16) 0.0160(5) Uani 1 1 d . . . . .
H27 H 1.579284 0.111703 0.644137 0.019 Uiso 1 1 calc R . . . .
C28 C 1.6134(2) 0.1980(2) 0.72456(16) 0.0152(5) Uani 1 1 d . . . . .
C29 C 1.7396(2) 0.1373(2) 0.73000(16) 0.0179(5) Uani 1 1 d . . . . .
C30 C 1.9105(2) 0.1063(3) 0.79788(19) 0.0262(6) Uani 1 1 d . . . . .
H30A H 1.975291 0.138016 0.744467 0.039 Uiso 1 1 calc GR . . . .
H30B H 1.903783 0.017863 0.811548 0.039 Uiso 1 1 calc GR . . . .
H30C H 1.935571 0.126152 0.843733 0.039 Uiso 1 1 calc GR . . . .
C31 C 1.5634(2) 0.2818(2) 0.76762(16) 0.0168(5) Uani 1 1 d . . . . .
H31 H 1.609609 0.302348 0.802197 0.020 Uiso 1 1 calc R . . . .
C32 C 1.4457(2) 0.3359(2) 0.76026(15) 0.0149(5) Uani 1 1 d . . . . .
H32 H 1.412598 0.393887 0.789334 0.018 Uiso 1 1 calc R . . . .
C33 C 1.1505(2) 0.3468(2) 0.77628(15) 0.0115(4) Uani 1 1 d . . . . .
C34 C 1.1624(2) 0.2740(2) 0.85900(15) 0.0153(5) Uani 1 1 d . . . . .
H34 H 1.235922 0.229753 0.872222 0.018 Uiso 1 1 calc R . . . .
C35 C 1.0501(2) 0.2798(2) 0.91448(15) 0.0157(5) Uani 1 1 d . . . . .
H35 H 1.030754 0.242076 0.974226 0.019 Uiso 1 1 calc R . . . .
C36 C 0.9645(2) 0.3537(2) 0.86687(14) 0.0115(4) Uani 1 1 d . . . . .
C39 C 0.7515(2) 0.0840(2) 1.04514(17) 0.0217(5) Uani 1 1 d . . . . .
H39A H 0.809609 0.022055 1.026624 0.026 Uiso 1 1 calc R . . . .
H39B H 0.696092 0.114227 1.004848 0.026 Uiso 1 1 calc R . . . .
C40 C 0.6701(3) 0.0278(3) 1.13317(18) 0.0275(6) Uani 1 1 d . . . . .
H40A H 0.623749 -0.042600 1.133921 0.041 Uiso 1 1 calc GR . . . .
H40B H 0.608569 0.087800 1.149683 0.041 Uiso 1 1 calc GR . . . .
H40C H 0.724946 0.001590 1.173318 0.041 Uiso 1 1 calc GR . . . .
C37 C 0.8437(2) 0.3788(3) 1.13751(16) 0.0223(6) Uani 1 1 d . . . . .
H37A H 0.766056 0.328866 1.170289 0.027 Uiso 1 1 calc R . . . .
H37B H 0.830225 0.460298 1.145835 0.027 Uiso 1 1 calc R . . . .
C38 C 0.9578(3) 0.3203(3) 1.16855(18) 0.0267(6) Uani 1 1 d . . . . .
H38A H 1.035501 0.365465 1.132141 0.040 Uiso 1 1 calc GR . . . .
H38B H 0.964460 0.236163 1.166639 0.040 Uiso 1 1 calc GR . . . .
H38C H 0.948048 0.321041 1.227182 0.040 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.28456(6) 0.35424(6) 1.00409(4) 0.02529(14) Uani 1 1 d . . . . .
Cl1 Cl 0.28290(7) 0.16984(8) 1.16341(5) 0.03764(19) Uani 1 1 d . . . . .
Cl2 Cl 0.41965(8) 0.13065(8) 1.00465(6) 0.0477(2) Uani 1 1 d . . . . .
C1S C 0.3729(2) 0.2394(2) 1.05991(17) 0.0207(5) Uani 1 1 d . . . . .
H1S H 0.451631 0.276527 1.063329 0.025 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 2.0175(18) . ?
Pd1 N2 2.0182(19) . ?
Pd1 N3 2.0221(18) . ?
Pd1 N4 2.0134(19) . ?
P1 O1 1.4701(16) . ?
P1 O2 1.5707(17) . ?
P1 O3 1.5801(18) . ?
P1 C1 1.813(2) . ?
O2 C37 1.465(3) . ?
O3 C39 1.456(3) . ?
O4 C29 1.195(3) . ?
O5 C29 1.341(3) . ?
O5 C30 1.450(3) . ?
O6 C11 1.206(3) . ?
O7 C11 1.337(3) . ?
O7 C12 1.448(3) . ?
N1 C2 1.378(3) . ?
N1 C5 1.384(3) . ?
N2 C15 1.374(3) . ?
N2 C18 1.377(3) . ?
N3 C20 1.374(3) . ?
N3 C23 1.377(3) . ?
N4 C33 1.384(3) . ?
N4 C36 1.378(3) . ?
C1 C2 1.401(3) . ?
C1 C36 1.414(3) . ?
C2 C3 1.453(3) . ?
C3 C4 1.345(3) . ?
C4 C5 1.441(3) . ?
C5 C6 1.384(3) . ?
C6 C7 1.498(3) . ?
C6 C15 1.393(3) . ?
C7 C8 1.386(3) . ?
C7 C14 1.393(3) . ?
C8 C9 1.389(3) . ?
C9 C10 1.392(3) . ?
C10 C11 1.493(3) . ?
C10 C13 1.389(3) . ?
C13 C14 1.393(3) . ?
C15 C16 1.435(3) . ?
C16 C17 1.351(3) . ?
C17 C18 1.431(3) . ?
C18 C19 1.379(3) . ?
C19 C20 1.380(3) . ?
C20 C21 1.439(3) . ?
C21 C22 1.349(3) . ?
C22 C23 1.438(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.502(3) . ?
C24 C33 1.391(3) . ?
C25 C26 1.395(3) . ?
C25 C32 1.393(3) . ?
C26 C27 1.396(3) . ?
C27 C28 1.391(3) . ?
C28 C29 1.497(3) . ?
C28 C31 1.389(3) . ?
C31 C32 1.392(3) . ?
C33 C34 1.434(3) . ?
C34 C35 1.347(3) . ?
C35 C36 1.442(3) . ?
C39 C40 1.503(4) . ?
C37 C38 1.497(4) . ?
Cl3 C1S 1.754(3) . ?
Cl1 C1S 1.753(3) . ?
Cl2 C1S 1.765(3) . ?

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 N2 90.20(8) . . ?
N1 Pd1 N3 179.55(8) . . ?
N2 Pd1 N3 90.05(8) . . ?
N4 Pd1 N1 89.83(8) . . ?
N4 Pd1 N2 178.33(8) . . ?
N4 Pd1 N3 89.93(7) . . ?
O1 P1 O2 115.64(10) . . ?
O1 P1 O3 111.58(10) . . ?
O1 P1 C1 116.60(10) . . ?
O2 P1 O3 102.41(10) . . ?
O2 P1 C1 101.07(10) . . ?
O3 P1 C1 108.13(10) . . ?
C37 O2 P1 120.60(15) . . ?
C39 O3 P1 120.09(15) . . ?
C29 O5 C30 115.7(2) . . ?
C11 O7 C12 115.29(19) . . ?
C2 N1 Pd1 127.78(15) . . ?
C2 N1 C5 106.70(18) . . ?
C5 N1 Pd1 125.52(16) . . ?
C15 N2 Pd1 127.48(16) . . ?
C15 N2 C18 105.64(19) . . ?
C18 N2 Pd1 126.84(15) . . ?
C20 N3 Pd1 126.19(15) . . ?
C20 N3 C23 106.12(18) . . ?
C23 N3 Pd1 127.70(15) . . ?
C33 N4 Pd1 126.12(15) . . ?
C36 N4 Pd1 127.29(15) . . ?
C36 N4 C33 106.55(18) . . ?
C2 C1 P1 119.29(16) . . ?
C2 C1 C36 124.0(2) . . ?
C36 C1 P1 116.61(17) . . ?
N1 C2 C1 125.4(2) . . ?
N1 C2 C3 108.90(19) . . ?
C1 C2 C3 125.7(2) . . ?
C4 C3 C2 107.6(2) . . ?
C3 C4 C5 107.5(2) . . ?
N1 C5 C4 109.4(2) . . ?
C6 C5 N1 127.2(2) . . ?
C6 C5 C4 123.4(2) . . ?
C5 C6 C7 118.3(2) . . ?
C5 C6 C15 124.4(2) . . ?
C15 C6 C7 117.3(2) . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 C14 119.3(2) . . ?
C14 C7 C6 120.2(2) . . ?
C7 C8 C9 120.5(2) . . ?
C8 C9 C10 120.0(2) . . ?
C9 C10 C11 117.3(2) . . ?
C13 C10 C9 119.9(2) . . ?
C13 C10 C11 122.7(2) . . ?
O6 C11 O7 124.1(2) . . ?
O6 C11 C10 123.6(2) . . ?
O7 C11 C10 112.3(2) . . ?
C10 C13 C14 119.7(2) . . ?
C13 C14 C7 120.6(2) . . ?
N2 C15 C6 125.1(2) . . ?
N2 C15 C16 109.9(2) . . ?
C6 C15 C16 124.9(2) . . ?
C17 C16 C15 107.3(2) . . ?
C16 C17 C18 106.9(2) . . ?
N2 C18 C17 110.3(2) . . ?
N2 C18 C19 125.2(2) . . ?
C19 C18 C17 124.5(2) . . ?
C18 C19 C20 125.7(2) . . ?
N3 C20 C19 126.0(2) . . ?
N3 C20 C21 110.0(2) . . ?
C19 C20 C21 124.0(2) . . ?
C22 C21 C20 106.9(2) . . ?
C21 C22 C23 107.5(2) . . ?
N3 C23 C22 109.5(2) . . ?
N3 C23 C24 125.0(2) . . ?
C24 C23 C22 125.4(2) . . ?
C23 C24 C25 117.30(19) . . ?
C33 C24 C23 124.4(2) . . ?
C33 C24 C25 118.3(2) . . ?
C26 C25 C24 120.6(2) . . ?
C32 C25 C24 120.3(2) . . ?
C32 C25 C26 119.0(2) . . ?
C25 C26 C27 120.3(2) . . ?
C28 C27 C26 120.3(2) . . ?
C27 C28 C29 117.9(2) . . ?
C31 C28 C27 119.5(2) . . ?
C31 C28 C29 122.5(2) . . ?
O4 C29 O5 124.1(2) . . ?
O4 C29 C28 123.8(2) . . ?
O5 C29 C28 112.1(2) . . ?
C28 C31 C32 120.2(2) . . ?
C31 C32 C25 120.6(2) . . ?
N4 C33 C24 126.8(2) . . ?
N4 C33 C34 109.38(19) . . ?
C24 C33 C34 123.8(2) . . ?
C35 C34 C33 107.4(2) . . ?
C34 C35 C36 107.7(2) . . ?
N4 C36 C1 125.7(2) . . ?
N4 C36 C35 108.96(19) . . ?
C1 C36 C35 125.3(2) . . ?
O3 C39 C40 109.8(2) . . ?
O2 C37 C38 109.2(2) . . ?
Cl3 C1S Cl2 109.47(14) . . ?
Cl1 C1S Cl3 110.82(14) . . ?
Cl1 C1S Cl2 110.29(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_PdDCMPPP            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: Closed by beam stop
;
# end Validation Reply Form
_chemical_properties_physical    
Oxygen-sensitive,Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_PdDTolPP
_database_code_depnum_ccdc_archive 'CCDC 1904438'
loop_
_audit_author_name
_audit_author_address
'Anna Sinelshchikova'
;A.N. Frumkin Institute of Physical Chemistry and Electrochemistry Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2019-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            PdDTolPP
_chemical_name_systematic        
'[10-(Diethoxyphosphoryl)-5,15-bis(p-tolyl)porphyrinato(2-)]palladium(II) methylene solvate'
_chemical_formula_moiety         'C38 H33 N4 O3 P Pd, C H2 Cl2'
_chemical_formula_sum            'C39 H35 Cl2 N4 O3 P Pd'
_chemical_formula_weight         815.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8481(7)
_cell_length_b                   12.1054(6)
_cell_length_c                   13.6018(7)
_cell_angle_alpha                64.844(3)
_cell_angle_beta                 89.227(3)
_cell_angle_gamma                85.015(3)
_cell_volume                     1758.55(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.752
_cell_measurement_theta_min      2.646
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1099 before and 0.0760 after correction. The Ratio of minimum to maximum transmission is 0.7605. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_recrystallization_method CH2Cl2-hexane
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32385
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         3.311
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8282
_reflns_number_total             10249
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.009
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         10249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C1S(H1SA,H1SB), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C3(H3), C18(H18), C26(H26), C25(H25), C32(H32), C33(H33),
 C4(H4), C16(H16), C15(H15), C8(H8), C9(H9), C30(H30), C13(H13), C29(H29),
 C12(H12)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C28(H28A,H28B,
 H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.62799(2) 0.55181(2) 0.53845(2) 0.01325(5) Uani 1 1 d . . . . .
P1 P 0.71260(5) 0.25714(5) 0.94837(4) 0.01875(12) Uani 1 1 d . . . . .
Cl2 Cl 0.88814(7) -0.20318(7) 1.05476(6) 0.04123(17) Uani 1 1 d . . . . .
Cl1 Cl 0.89310(7) -0.09651(9) 0.81871(7) 0.0519(2) Uani 1 1 d . . . . .
O3 O 0.73273(15) 0.33175(15) 1.01727(13) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.58718(14) 0.22348(15) 0.97699(13) 0.0237(3) Uani 1 1 d . . . . .
O1 O 0.79685(15) 0.15202(15) 0.97342(13) 0.0255(4) Uani 1 1 d . . . . .
N4 N 0.57434(15) 0.54792(16) 0.68093(14) 0.0159(3) Uani 1 1 d . . . . .
N3 N 0.50959(16) 0.69155(16) 0.45811(14) 0.0157(3) Uani 1 1 d . . . . .
N1 N 0.74626(15) 0.41299(16) 0.61847(14) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.68443(16) 0.55798(16) 0.39565(14) 0.0164(4) Uani 1 1 d . . . . .
C21 C 0.3635(2) 0.8432(2) 0.41814(18) 0.0200(4) Uani 1 1 d . . . . .
H21 H 0.305984 0.897532 0.427350 0.024 Uiso 1 1 calc R . . . .
C24 C 0.36687(19) 0.82156(19) 0.64001(18) 0.0179(4) Uani 1 1 d . . . . .
C20 C 0.3911(2) 0.83588(19) 0.32380(18) 0.0199(4) Uani 1 1 d . . . . .
H20 H 0.355547 0.883175 0.254555 0.024 Uiso 1 1 calc R . . . .
C22 C 0.43833(18) 0.75282(18) 0.50162(17) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.69372(19) 0.36633(19) 0.80779(17) 0.0178(4) Uani 1 1 d . . . . .
C34 C 0.60913(18) 0.46329(19) 0.78388(16) 0.0159(4) Uani 1 1 d . . . . .
C7 C 0.95065(19) 0.3473(2) 0.42836(17) 0.0172(4) Uani 1 1 d . . . . .
C3 C 0.8624(2) 0.2647(2) 0.75199(19) 0.0227(5) Uani 1 1 d . . . . .
H3 H 0.892103 0.209283 0.821840 0.027 Uiso 1 1 calc R . . . .
C6 C 0.84923(18) 0.40501(19) 0.46128(17) 0.0164(4) Uani 1 1 d . . . . .
C2 C 0.76135(19) 0.34870(19) 0.72917(17) 0.0176(4) Uani 1 1 d . . . . .
C23 C 0.43505(18) 0.73027(19) 0.61145(17) 0.0167(4) Uani 1 1 d . . . . .
C19 C 0.48425(19) 0.74298(19) 0.34839(17) 0.0177(4) Uani 1 1 d . . . . .
C18 C 0.54257(19) 0.71448(19) 0.27290(17) 0.0187(4) Uani 1 1 d . . . . .
H18 H 0.516461 0.756470 0.199401 0.022 Uiso 1 1 calc R . . . .
C31 C 0.49549(19) 0.63139(19) 0.69370(17) 0.0172(4) Uani 1 1 d . . . . .
C26 C 0.3524(2) 1.0191(2) 0.64621(18) 0.0222(5) Uani 1 1 d . . . . .
H26 H 0.384673 1.093226 0.632613 0.027 Uiso 1 1 calc R . . . .
C25 C 0.4128(2) 0.9305(2) 0.62277(18) 0.0202(4) Uani 1 1 d . . . . .
H25 H 0.486682 0.943963 0.594523 0.024 Uiso 1 1 calc R . . . .
C32 C 0.4817(2) 0.5987(2) 0.80801(18) 0.0203(4) Uani 1 1 d . . . . .
H32 H 0.433951 0.642359 0.838718 0.024 Uiso 1 1 calc R . . . .
C33 C 0.5486(2) 0.4955(2) 0.86294(18) 0.0212(4) Uani 1 1 d . . . . .
H33 H 0.555234 0.451357 0.939712 0.025 Uiso 1 1 calc R . . . .
C5 C 0.83281(19) 0.36965(19) 0.57195(18) 0.0177(4) Uani 1 1 d . . . . .
C4 C 0.9067(2) 0.2798(2) 0.65580(18) 0.0227(5) Uani 1 1 d . . . . .
H4 H 0.974482 0.238450 0.645413 0.027 Uiso 1 1 calc R . . . .
C17 C 0.63588(19) 0.6300(2) 0.29473(17) 0.0181(4) Uani 1 1 d . . . . .
C10 C 1.1491(2) 0.2413(2) 0.37479(18) 0.0213(4) Uani 1 1 d . . . . .
C16 C 0.6983(2) 0.6076(2) 0.21328(18) 0.0211(4) Uani 1 1 d . . . . .
H16 H 0.681674 0.644912 0.137370 0.025 Uiso 1 1 calc R . . . .
C15 C 0.7857(2) 0.5231(2) 0.26503(18) 0.0204(4) Uani 1 1 d . . . . .
H15 H 0.842430 0.490552 0.232120 0.024 Uiso 1 1 calc R . . . .
C14 C 0.77638(19) 0.49184(19) 0.37946(17) 0.0163(4) Uani 1 1 d . . . . .
C8 C 0.9683(2) 0.2202(2) 0.46185(19) 0.0223(5) Uani 1 1 d . . . . .
H8 H 0.912398 0.168972 0.502881 0.027 Uiso 1 1 calc R . . . .
C9 C 1.0668(2) 0.1686(2) 0.43562(19) 0.0236(5) Uani 1 1 d . . . . .
H9 H 1.077747 0.082336 0.459712 0.028 Uiso 1 1 calc R . . . .
C11 C 1.2588(2) 0.1862(2) 0.3512(2) 0.0295(5) Uani 1 1 d . . . . .
H11A H 1.317631 0.180743 0.403423 0.044 Uiso 1 1 calc GR . . . .
H11B H 1.281537 0.237830 0.277373 0.044 Uiso 1 1 calc GR . . . .
H11C H 1.248732 0.103959 0.357453 0.044 Uiso 1 1 calc GR . . . .
C35 C 0.5605(2) 0.1380(2) 1.08684(19) 0.0279(5) Uani 1 1 d . . . . .
H35A H 0.599566 0.156697 1.141162 0.034 Uiso 1 1 calc R . . . .
H35B H 0.585535 0.052869 1.099136 0.034 Uiso 1 1 calc R . . . .
C30 C 0.2591(2) 0.8045(2) 0.6817(2) 0.0276(5) Uani 1 1 d . . . . .
H30 H 0.225818 0.731428 0.693431 0.033 Uiso 1 1 calc R . . . .
C1S C 0.9312(2) -0.0814(2) 0.9369(2) 0.0313(6) Uani 1 1 d . . . . .
H1SA H 1.014453 -0.079810 0.940355 0.038 Uiso 1 1 calc R . . . .
H1SB H 0.895511 -0.002799 0.933620 0.038 Uiso 1 1 calc R . . . .
C27 C 0.2453(2) 1.0009(2) 0.6893(2) 0.0245(5) Uani 1 1 d . . . . .
C13 C 1.0321(2) 0.4197(2) 0.36496(19) 0.0215(4) Uani 1 1 d . . . . .
H13 H 1.020981 0.506146 0.339512 0.026 Uiso 1 1 calc R . . . .
C29 C 0.1993(2) 0.8929(3) 0.7064(2) 0.0313(6) Uani 1 1 d . . . . .
H29 H 0.125739 0.879153 0.735431 0.038 Uiso 1 1 calc R . . . .
C12 C 1.1294(2) 0.3672(2) 0.33827(19) 0.0229(5) Uani 1 1 d . . . . .
H12 H 1.183693 0.418597 0.294093 0.027 Uiso 1 1 calc R . . . .
C38 C 0.8209(3) 0.5140(3) 0.9876(3) 0.0449(8) Uani 1 1 d . . . . .
H38A H 0.785854 0.558958 0.914882 0.067 Uiso 1 1 calc GR . . . .
H38B H 0.893408 0.546090 0.990138 0.067 Uiso 1 1 calc GR . . . .
H38C H 0.770468 0.524135 1.041414 0.067 Uiso 1 1 calc GR . . . .
C36 C 0.4342(2) 0.1528(3) 1.0970(2) 0.0408(7) Uani 1 1 d . . . . .
H36A H 0.396756 0.129007 1.046028 0.061 Uiso 1 1 calc GR . . . .
H36B H 0.410024 0.238588 1.080138 0.061 Uiso 1 1 calc GR . . . .
H36C H 0.413480 0.100513 1.171345 0.061 Uiso 1 1 calc GR . . . .
C37 C 0.8407(2) 0.3814(3) 1.0123(3) 0.0372(7) Uani 1 1 d . . . . .
H37A H 0.886979 0.371095 0.955147 0.045 Uiso 1 1 calc R . . . .
H37B H 0.882431 0.336726 1.082706 0.045 Uiso 1 1 calc R . . . .
C28 C 0.1828(3) 1.0959(3) 0.7189(3) 0.0420(7) Uani 1 1 d . . . . .
H28A H 0.215206 1.090737 0.786810 0.063 Uiso 1 1 calc GR . . . .
H28B H 0.102525 1.080935 0.728524 0.063 Uiso 1 1 calc GR . . . .
H28C H 0.189959 1.177663 0.660776 0.063 Uiso 1 1 calc GR . . . .


_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 N4 2.0139(18) . ?
Pd1 N3 2.0201(18) . ?
Pd1 N1 2.0123(17) . ?
Pd1 N2 2.0190(18) . ?
P1 O3 1.5856(17) . ?
P1 O2 1.5750(18) . ?
P1 O1 1.4669(17) . ?
P1 C1 1.807(2) . ?
Cl2 C1S 1.762(3) . ?
Cl1 C1S 1.763(3) . ?
O3 C37 1.448(3) . ?
O2 C35 1.460(3) . ?
N4 C34 1.379(3) . ?
N4 C31 1.380(3) . ?
N3 C22 1.365(3) . ?
N3 C19 1.376(3) . ?
N1 C2 1.375(3) . ?
N1 C5 1.378(3) . ?
N2 C17 1.375(3) . ?
N2 C14 1.367(3) . ?
C21 C20 1.357(3) . ?
C21 C22 1.440(3) . ?
C24 C23 1.492(3) . ?
C24 C25 1.396(3) . ?
C24 C30 1.385(3) . ?
C20 C19 1.439(3) . ?
C22 C23 1.401(3) . ?
C1 C34 1.403(3) . ?
C1 C2 1.404(3) . ?
C34 C33 1.452(3) . ?
C7 C6 1.496(3) . ?
C7 C8 1.403(3) . ?
C7 C13 1.387(3) . ?
C3 C2 1.447(3) . ?
C3 C4 1.347(3) . ?
C6 C5 1.395(3) . ?
C6 C14 1.401(3) . ?
C23 C31 1.390(3) . ?
C19 C18 1.375(3) . ?
C18 C17 1.382(3) . ?
C31 C32 1.443(3) . ?
C26 C25 1.385(3) . ?
C26 C27 1.385(4) . ?
C32 C33 1.341(3) . ?
C5 C4 1.434(3) . ?
C17 C16 1.430(3) . ?
C10 C9 1.386(3) . ?
C10 C11 1.502(3) . ?
C10 C12 1.386(3) . ?
C16 C15 1.356(3) . ?
C15 C14 1.442(3) . ?
C8 C9 1.389(3) . ?
C35 C36 1.504(4) . ?
C30 C29 1.389(3) . ?
C27 C29 1.387(4) . ?
C27 C28 1.507(3) . ?
C13 C12 1.387(3) . ?
C38 C37 1.491(4) . ?

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
N4 Pd1 N3 90.08(7) . . ?
N4 Pd1 N2 178.76(7) . . ?
N1 Pd1 N4 89.92(7) . . ?
N1 Pd1 N3 179.82(7) . . ?
N1 Pd1 N2 89.94(7) . . ?
N2 Pd1 N3 90.06(7) . . ?
O3 P1 C1 107.43(10) . . ?
O2 P1 O3 101.86(9) . . ?
O2 P1 C1 100.66(10) . . ?
O1 P1 O3 112.83(10) . . ?
O1 P1 O2 114.95(10) . . ?
O1 P1 C1 117.37(10) . . ?
C37 O3 P1 119.37(17) . . ?
C35 O2 P1 120.15(15) . . ?
C34 N4 Pd1 127.25(15) . . ?
C34 N4 C31 106.74(18) . . ?
C31 N4 Pd1 126.00(14) . . ?
C22 N3 Pd1 127.00(14) . . ?
C22 N3 C19 106.45(18) . . ?
C19 N3 Pd1 126.54(15) . . ?
C2 N1 Pd1 127.16(15) . . ?
C2 N1 C5 106.74(17) . . ?
C5 N1 Pd1 125.98(14) . . ?
C17 N2 Pd1 126.01(15) . . ?
C14 N2 Pd1 127.52(14) . . ?
C14 N2 C17 106.47(18) . . ?
C20 C21 C22 106.8(2) . . ?
C25 C24 C23 118.7(2) . . ?
C30 C24 C23 123.3(2) . . ?
C30 C24 C25 118.1(2) . . ?
C21 C20 C19 107.09(19) . . ?
N3 C22 C21 110.04(19) . . ?
N3 C22 C23 125.75(19) . . ?
C23 C22 C21 124.2(2) . . ?
C34 C1 P1 116.97(16) . . ?
C34 C1 C2 123.89(19) . . ?
C2 C1 P1 119.12(16) . . ?
N4 C34 C1 125.4(2) . . ?
N4 C34 C33 108.78(18) . . ?
C1 C34 C33 125.75(19) . . ?
C8 C7 C6 122.0(2) . . ?
C13 C7 C6 119.94(19) . . ?
C13 C7 C8 118.0(2) . . ?
C4 C3 C2 107.3(2) . . ?
C5 C6 C7 118.06(19) . . ?
C5 C6 C14 123.6(2) . . ?
C14 C6 C7 118.30(19) . . ?
N1 C2 C1 125.7(2) . . ?
N1 C2 C3 109.0(2) . . ?
C1 C2 C3 125.2(2) . . ?
C22 C23 C24 117.53(18) . . ?
C31 C23 C24 118.66(19) . . ?
C31 C23 C22 123.7(2) . . ?
N3 C19 C20 109.6(2) . . ?
C18 C19 N3 125.3(2) . . ?
C18 C19 C20 125.1(2) . . ?
C19 C18 C17 125.6(2) . . ?
N4 C31 C23 126.6(2) . . ?
N4 C31 C32 109.35(18) . . ?
C23 C31 C32 124.0(2) . . ?
C25 C26 C27 120.7(2) . . ?
C26 C25 C24 121.0(2) . . ?
C33 C32 C31 107.4(2) . . ?
C32 C33 C34 107.65(19) . . ?
N1 C5 C6 126.93(19) . . ?
N1 C5 C4 109.40(19) . . ?
C6 C5 C4 123.7(2) . . ?
C3 C4 C5 107.5(2) . . ?
N2 C17 C18 126.0(2) . . ?
N2 C17 C16 109.9(2) . . ?
C18 C17 C16 124.1(2) . . ?
C9 C10 C11 121.4(2) . . ?
C9 C10 C12 118.3(2) . . ?
C12 C10 C11 120.3(2) . . ?
C15 C16 C17 106.96(19) . . ?
C16 C15 C14 107.1(2) . . ?
N2 C14 C6 125.5(2) . . ?
N2 C14 C15 109.55(18) . . ?
C6 C14 C15 125.0(2) . . ?
C9 C8 C7 120.6(2) . . ?
C10 C9 C8 120.9(2) . . ?
O2 C35 C36 107.1(2) . . ?
C24 C30 C29 120.8(2) . . ?
Cl2 C1S Cl1 111.26(14) . . ?
C26 C27 C29 118.5(2) . . ?
C26 C27 C28 120.1(2) . . ?
C29 C27 C28 121.4(3) . . ?
C12 C13 C7 120.8(2) . . ?
C27 C29 C30 120.9(2) . . ?
C10 C12 C13 121.3(2) . . ?
O3 C37 C38 109.4(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_PdDTolPP            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Closed by beam stop
;
# end Validation Reply Form

_chemical_properties_physical    
Oxygen-sensitive,Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_PtD(CMP)PP
_database_code_depnum_ccdc_archive 'CCDC 1904437'
loop_
_audit_author_name
_audit_author_address
'Anna Sinelshchikova'
;A.N. Frumkin Institute of Physical Chemistry and Electrochemistry Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-03-20 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2017-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            PtD(CMP)PP
_chemical_name_systematic        
'[10-(Diethoxyphosphoryl)-5,15-bis{p-(methoxycarbonyl)phenyl}porphyrinato(2-)] platinum(II) chloroform solvate'
_chemical_formula_moiety         'C40 H33 N4 O7 P Pt, C H Cl3'
_chemical_formula_sum            'C41 H34 Cl3 N4 O7 P Pt'
_chemical_formula_weight         1027.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7820(3)
_cell_length_b                   11.5473(4)
_cell_length_c                   17.1136(6)
_cell_angle_alpha                71.942(2)
_cell_angle_beta                 75.4160(10)
_cell_angle_gamma                85.9580(10)
_cell_volume                     1960.41(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.613
_shelx_estimated_absorpt_T_min   0.247
_exptl_absorpt_coefficient_mu    3.881
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26935
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         4.127
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8289
_reflns_number_total             8951
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.580
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+3.7688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1S(H1S)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C16(H16), C17(H17),
 C19(H19), C21(H21), C22(H22), C26(H26), C27(H27), C31(H31), C32(H32), C34(H34),
  C35(H35)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pt1 Pt 0.46116(2) 0.50873(2) 0.18644(2) 0.01031(4) Uani 1 1 d . . . . .
P1 P 0.27760(7) 0.31940(7) 0.51567(5) 0.01113(14) Uani 1 1 d . . . . .
O1 O 0.13882(19) 0.32767(19) 0.55022(13) 0.0151(4) Uani 1 1 d . . . . .
O2 O 0.3653(2) 0.38991(19) 0.54640(13) 0.0161(4) Uani 1 1 d . . . . .
O3 O 0.3267(2) 0.18392(19) 0.54442(14) 0.0165(4) Uani 1 1 d . . . . .
O4 O 1.2924(2) 0.0782(2) 0.18630(15) 0.0252(5) Uani 1 1 d . . . . .
O5 O 1.2871(2) 0.1607(2) 0.28948(16) 0.0223(5) Uani 1 1 d . . . . .
O6 O -0.3359(2) 0.9863(2) 0.17188(16) 0.0222(5) Uani 1 1 d . . . . .
O7 O -0.38069(19) 0.84940(19) 0.11350(15) 0.0172(4) Uani 1 1 d . . . . .
N1 N 0.2904(2) 0.5132(2) 0.26773(15) 0.0089(4) Uani 1 1 d . . . . .
N2 N 0.3956(2) 0.6261(2) 0.09101(15) 0.0096(4) Uani 1 1 d . . . . .
N3 N 0.6320(2) 0.5032(2) 0.10461(15) 0.0095(4) Uani 1 1 d . . . . .
N4 N 0.5283(2) 0.3958(2) 0.28245(15) 0.0087(4) Uani 1 1 d . . . . .
C1 C 0.3359(3) 0.3797(2) 0.40146(17) 0.0096(5) Uani 1 1 d . . . . .
C2 C 0.2552(2) 0.4535(2) 0.35394(17) 0.0090(5) Uani 1 1 d . . . . .
C3 C 0.1231(3) 0.4827(3) 0.38665(19) 0.0120(5) Uani 1 1 d . . . . .
H3 H 0.0751 0.4536 0.4438 0.014 Uiso 1 1 calc R . . . .
C4 C 0.0809(3) 0.5580(3) 0.32197(19) 0.0122(5) Uani 1 1 d . . . . .
H4 H -0.0025 0.5918 0.3249 0.015 Uiso 1 1 calc R . . . .
C5 C 0.1841(3) 0.5786(2) 0.24734(18) 0.0104(5) Uani 1 1 d . . . . .
C6 C 0.1770(3) 0.6557(2) 0.16798(18) 0.0110(5) Uani 1 1 d . . . . .
C7 C 0.0519(3) 0.7194(3) 0.15986(18) 0.0121(5) Uani 1 1 d . . . . .
C8 C -0.0380(3) 0.6690(3) 0.1343(2) 0.0162(6) Uani 1 1 d . . . . .
H8 H -0.0202 0.5944 0.1213 0.019 Uiso 1 1 calc R . . . .
C9 C -0.1546(3) 0.7273(3) 0.1275(2) 0.0169(6) Uani 1 1 d . . . . .
H9 H -0.2159 0.6926 0.1099 0.020 Uiso 1 1 calc R . . . .
C10 C -0.1805(3) 0.8366(3) 0.14672(18) 0.0126(5) Uani 1 1 d . . . . .
C11 C -0.3059(3) 0.9001(3) 0.14546(19) 0.0139(6) Uani 1 1 d . . . . .
C12 C -0.5078(3) 0.9018(3) 0.1155(2) 0.0222(7) Uani 1 1 d . . . . .
H12A H -0.5519 0.8656 0.0851 0.033 Uiso 1 1 calc GR . . . .
H12B H -0.5000 0.9900 0.0884 0.033 Uiso 1 1 calc GR . . . .
H12C H -0.5570 0.8849 0.1745 0.033 Uiso 1 1 calc GR . . . .
C13 C -0.0894(3) 0.8871(3) 0.1712(2) 0.0195(6) Uani 1 1 d . . . . .
H13 H -0.1067 0.9621 0.1838 0.023 Uiso 1 1 calc R . . . .
C14 C 0.0266(3) 0.8296(3) 0.1777(2) 0.0212(7) Uani 1 1 d . . . . .
H14 H 0.0885 0.8654 0.1942 0.025 Uiso 1 1 calc R . . . .
C15 C 0.2767(3) 0.6793(3) 0.09547(18) 0.0120(5) Uani 1 1 d . . . . .
C16 C 0.2711(3) 0.7626(3) 0.01407(19) 0.0148(6) Uani 1 1 d . . . . .
H16 H 0.2000 0.8112 0.0008 0.018 Uiso 1 1 calc R . . . .
C17 C 0.3855(3) 0.7587(3) -0.0399(2) 0.0156(6) Uani 1 1 d . . . . .
H17 H 0.4100 0.8037 -0.0983 0.019 Uiso 1 1 calc R . . . .
C18 C 0.4632(3) 0.6737(3) 0.00767(18) 0.0125(5) Uani 1 1 d . . . . .
C19 C 0.5877(3) 0.6442(3) -0.02512(18) 0.0137(5) Uani 1 1 d . . . . .
H19 H 0.6230 0.6817 -0.0838 0.016 Uiso 1 1 calc R . . . .
C20 C 0.6651(3) 0.5656(3) 0.01955(18) 0.0118(5) Uani 1 1 d . . . . .
C21 C 0.7938(3) 0.5393(3) -0.01676(18) 0.0145(6) Uani 1 1 d . . . . .
H21 H 0.8389 0.5710 -0.0744 0.017 Uiso 1 1 calc R . . . .
C22 C 0.8401(3) 0.4598(3) 0.04681(19) 0.0129(5) Uani 1 1 d . . . . .
H22 H 0.9233 0.4256 0.0418 0.015 Uiso 1 1 calc R . . . .
C23 C 0.7387(2) 0.4379(2) 0.12274(18) 0.0099(5) Uani 1 1 d . . . . .
C24 C 0.7486(3) 0.3655(2) 0.20313(18) 0.0105(5) Uani 1 1 d . . . . .
C25 C 0.8752(3) 0.3065(2) 0.21111(18) 0.0110(5) Uani 1 1 d . . . . .
C26 C 0.9259(3) 0.2210(3) 0.16873(19) 0.0138(5) Uani 1 1 d . . . . .
H26 H 0.8789 0.1986 0.1355 0.017 Uiso 1 1 calc R . . . .
C27 C 1.0445(3) 0.1689(3) 0.17516(19) 0.0145(6) Uani 1 1 d . . . . .
H27 H 1.0789 0.1124 0.1452 0.017 Uiso 1 1 calc R . . . .
C28 C 1.1133(3) 0.1989(3) 0.22515(19) 0.0125(5) Uani 1 1 d . . . . .
C29 C 1.2398(3) 0.1384(3) 0.2304(2) 0.0156(6) Uani 1 1 d . . . . .
C30 C 1.4112(3) 0.1077(3) 0.2977(2) 0.0244(7) Uani 1 1 d . . . . .
H30A H 1.4766 0.1462 0.2461 0.037 Uiso 1 1 calc GR . . . .
H30B H 1.4080 0.0200 0.3058 0.037 Uiso 1 1 calc GR . . . .
H30C H 1.4327 0.1212 0.3465 0.037 Uiso 1 1 calc GR . . . .
C31 C 1.0637(3) 0.2831(3) 0.26773(19) 0.0143(6) Uani 1 1 d . . . . .
H31 H 1.1102 0.3036 0.3021 0.017 Uiso 1 1 calc R . . . .
C32 C 0.9461(3) 0.3376(3) 0.26014(19) 0.0139(6) Uani 1 1 d . . . . .
H32 H 0.9136 0.3963 0.2885 0.017 Uiso 1 1 calc R . . . .
C33 C 0.6507(3) 0.3473(2) 0.27624(18) 0.0101(5) Uani 1 1 d . . . . .
C34 C 0.6623(3) 0.2750(3) 0.35899(19) 0.0135(5) Uani 1 1 d . . . . .
H34 H 0.7360 0.2311 0.3722 0.016 Uiso 1 1 calc R . . . .
C35 C 0.5503(3) 0.2801(3) 0.41455(19) 0.0138(5) Uani 1 1 d . . . . .
H35 H 0.5312 0.2418 0.4740 0.017 Uiso 1 1 calc R . . . .
C36 C 0.4642(3) 0.3551(2) 0.36674(17) 0.0100(5) Uani 1 1 d . . . . .
C37 C 0.3437(3) 0.3795(3) 0.63637(19) 0.0200(6) Uani 1 1 d . . . . .
H37A H 0.2653 0.3307 0.6692 0.024 Uiso 1 1 calc R . . . .
H37B H 0.3320 0.4615 0.6441 0.024 Uiso 1 1 calc R . . . .
C38 C 0.4580(3) 0.3187(3) 0.6677(2) 0.0246(7) Uani 1 1 d . . . . .
H38A H 0.5362 0.3638 0.6321 0.037 Uiso 1 1 calc GR . . . .
H38B H 0.4641 0.2348 0.6651 0.037 Uiso 1 1 calc GR . . . .
H38C H 0.4480 0.3179 0.7264 0.037 Uiso 1 1 calc GR . . . .
C39 C 0.2517(3) 0.0836(3) 0.5447(2) 0.0202(6) Uani 1 1 d . . . . .
H39A H 0.3097 0.0218 0.5261 0.024 Uiso 1 1 calc R . . . .
H39B H 0.1961 0.1141 0.5047 0.024 Uiso 1 1 calc R . . . .
C40 C 0.1704(3) 0.0266(3) 0.6326(2) 0.0256(7) Uani 1 1 d . . . . .
H40A H 0.1241 -0.0439 0.6334 0.038 Uiso 1 1 calc GR . . . .
H40B H 0.1089 0.0865 0.6492 0.038 Uiso 1 1 calc GR . . . .
H40C H 0.2255 0.0002 0.6725 0.038 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.21745(9) 0.16898(9) 0.66328(6) 0.0354(2) Uani 1 1 d . . . . .
Cl2 Cl -0.08047(11) 0.12990(10) 0.50515(8) 0.0461(3) Uani 1 1 d . . . . .
Cl3 Cl -0.21519(8) 0.35421(7) 0.50397(5) 0.02327(16) Uani 1 1 d . . . . .
C1S C -0.1274(3) 0.2391(3) 0.5600(2) 0.0193(6) Uani 1 1 d . . . . .
H1S H -0.0486 0.2762 0.5634 0.023 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
Pt1 N1 2.017(2) . ?
Pt1 N2 2.019(2) . ?
Pt1 N3 2.024(2) . ?
Pt1 N4 2.016(2) . ?
P1 O1 1.472(2) . ?
P1 O2 1.568(2) . ?
P1 O3 1.583(2) . ?
P1 C1 1.816(3) . ?
O2 C37 1.466(3) . ?
O3 C39 1.457(4) . ?
O4 C29 1.196(4) . ?
O5 C29 1.338(4) . ?
O5 C30 1.452(3) . ?
O6 C11 1.208(4) . ?
O7 C11 1.333(3) . ?
O7 C12 1.455(3) . ?
N1 C2 1.386(4) . ?
N1 C5 1.386(3) . ?
N2 C15 1.377(4) . ?
N2 C18 1.384(4) . ?
N3 C20 1.374(4) . ?
N3 C23 1.378(3) . ?
N4 C33 1.389(3) . ?
N4 C36 1.379(4) . ?
C1 C2 1.403(4) . ?
C1 C36 1.408(4) . ?
C2 C3 1.451(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.337(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.435(4) . ?
C5 C6 1.392(4) . ?
C6 C7 1.507(4) . ?
C6 C15 1.389(4) . ?
C7 C8 1.386(4) . ?
C7 C14 1.392(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(4) . ?
C10 C11 1.494(4) . ?
C10 C13 1.386(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.440(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.350(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.436(4) . ?
C18 C19 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(4) . ?
C20 C21 1.423(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.438(4) . ?
C23 C24 1.397(4) . ?
C24 C25 1.500(4) . ?
C24 C33 1.388(4) . ?
C25 C26 1.403(4) . ?
C25 C32 1.402(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(4) . ?
C28 C29 1.498(4) . ?
C28 C31 1.390(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.394(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.435(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.346(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.453(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.509(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.506(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Cl1 C1S 1.756(4) . ?
Cl2 C1S 1.769(3) . ?
Cl3 C1S 1.753(3) . ?
C1S H1S 1.0000 . ?

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 Pt1 N2 90.15(9) . . ?
N1 Pt1 N3 179.58(9) . . ?
N2 Pt1 N3 89.81(9) . . ?
N4 Pt1 N1 89.82(9) . . ?
N4 Pt1 N2 178.33(9) . . ?
N4 Pt1 N3 90.23(9) . . ?
O1 P1 O2 115.63(12) . . ?
O1 P1 O3 111.66(12) . . ?
O1 P1 C1 116.66(13) . . ?
O2 P1 O3 102.39(12) . . ?
O2 P1 C1 101.05(12) . . ?
O3 P1 C1 108.02(12) . . ?
C37 O2 P1 120.78(19) . . ?
C39 O3 P1 120.03(19) . . ?
C29 O5 C30 115.9(2) . . ?
C11 O7 C12 115.2(2) . . ?
C2 N1 Pt1 127.80(18) . . ?
C2 N1 C5 106.3(2) . . ?
C5 N1 Pt1 125.95(19) . . ?
C15 N2 Pt1 127.59(19) . . ?
C15 N2 C18 105.5(2) . . ?
C18 N2 Pt1 126.89(18) . . ?
C20 N3 Pt1 126.54(19) . . ?
C20 N3 C23 106.2(2) . . ?
C23 N3 Pt1 127.24(19) . . ?
C33 N4 Pt1 126.02(19) . . ?
C36 N4 Pt1 127.09(18) . . ?
C36 N4 C33 106.9(2) . . ?
C2 C1 P1 119.1(2) . . ?
C2 C1 C36 123.9(3) . . ?
C36 C1 P1 116.9(2) . . ?
N1 C2 C1 125.2(2) . . ?
N1 C2 C3 108.7(2) . . ?
C1 C2 C3 126.1(3) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 C2 107.8(3) . . ?
C4 C3 H3 126.1 . . ?
C3 C4 H4 126.1 . . ?
C3 C4 C5 107.7(2) . . ?
C5 C4 H4 126.1 . . ?
N1 C5 C4 109.5(2) . . ?
N1 C5 C6 126.3(3) . . ?
C6 C5 C4 124.1(3) . . ?
C5 C6 C7 117.7(2) . . ?
C15 C6 C5 125.1(3) . . ?
C15 C6 C7 117.2(3) . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 C14 119.7(3) . . ?
C14 C7 C6 120.0(2) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 122.5(3) . . ?
C13 C10 C9 119.5(3) . . ?
C13 C10 C11 117.9(2) . . ?
O6 C11 O7 124.4(3) . . ?
O6 C11 C10 123.2(3) . . ?
O7 C11 C10 112.3(2) . . ?
O7 C12 H12A 109.5 . . ?
O7 C12 H12B 109.5 . . ?
O7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13 119.6 . . ?
C10 C13 C14 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C7 C14 H14 120.1 . . ?
C13 C14 C7 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
N2 C15 C6 124.8(3) . . ?
N2 C15 C16 110.0(3) . . ?
C6 C15 C16 125.2(3) . . ?
C15 C16 H16 126.4 . . ?
C17 C16 C15 107.3(3) . . ?
C17 C16 H16 126.4 . . ?
C16 C17 H17 126.5 . . ?
C16 C17 C18 107.0(3) . . ?
C18 C17 H17 126.5 . . ?
N2 C18 C17 110.2(3) . . ?
C19 C18 N2 125.0(3) . . ?
C19 C18 C17 124.8(3) . . ?
C18 C19 H19 117.1 . . ?
C20 C19 C18 125.9(3) . . ?
C20 C19 H19 117.1 . . ?
N3 C20 C19 125.8(3) . . ?
N3 C20 C21 110.3(2) . . ?
C19 C20 C21 123.9(3) . . ?
C20 C21 H21 126.5 . . ?
C22 C21 C20 107.1(3) . . ?
C22 C21 H21 126.5 . . ?
C21 C22 H22 126.5 . . ?
C21 C22 C23 106.9(2) . . ?
C23 C22 H22 126.5 . . ?
N3 C23 C22 109.5(2) . . ?
N3 C23 C24 125.3(2) . . ?
C24 C23 C22 125.1(3) . . ?
C23 C24 C25 117.5(2) . . ?
C33 C24 C23 124.5(3) . . ?
C33 C24 C25 117.9(3) . . ?
C26 C25 C24 120.9(2) . . ?
C32 C25 C24 120.4(2) . . ?
C32 C25 C26 118.7(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 118.0(3) . . ?
C31 C28 C27 119.7(3) . . ?
C31 C28 C29 122.4(3) . . ?
O4 C29 O5 124.1(3) . . ?
O4 C29 C28 123.8(3) . . ?
O5 C29 C28 112.1(2) . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31 120.0 . . ?
C28 C31 C32 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C25 C32 H32 119.7 . . ?
C31 C32 C25 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
N4 C33 C34 109.0(2) . . ?
C24 C33 N4 126.7(3) . . ?
C24 C33 C34 124.3(3) . . ?
C33 C34 H34 126.0 . . ?
C35 C34 C33 108.0(2) . . ?
C35 C34 H34 126.0 . . ?
C34 C35 H35 126.3 . . ?
C34 C35 C36 107.3(3) . . ?
C36 C35 H35 126.3 . . ?
N4 C36 C1 126.2(2) . . ?
N4 C36 C35 108.8(2) . . ?
C1 C36 C35 125.0(3) . . ?
O2 C37 H37A 109.9 . . ?
O2 C37 H37B 109.9 . . ?
O2 C37 C38 108.9(3) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 H39A 109.7 . . ?
O3 C39 H39B 109.7 . . ?
O3 C39 C40 109.6(3) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl1 C1S Cl2 110.20(17) . . ?
Cl1 C1S H1S 108.7 . . ?
Cl2 C1S H1S 108.7 . . ?
Cl3 C1S Cl1 111.05(18) . . ?
Cl3 C1S Cl2 109.51(18) . . ?
Cl3 C1S H1S 108.7 . . ?

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
C3 H3 O1 0.95 2.18 2.857(4) 127.2 .

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_PtDCMPPP            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         33 Note  
RESPONSE: Closed by beam stop
;
# end Validation Reply Form
