# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_mo_srpdcb5_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2301984'
loop_
_audit_author_name
_audit_author_address
'shao tao'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2023-10-18 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl2 Pd0.5), C40 H58 N20 O14 Sr, 8(H2 O)'
_chemical_formula_sum            'C40 H74 Cl4 N20 O22 Pd Sr'
_chemical_formula_weight         1523.01
_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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   14.0912(8)
_cell_length_b                   19.2141(9)
_cell_length_c                   21.2878(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.054(2)
_cell_angle_gamma                90
_cell_volume                     5675.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2025
_cell_measurement_temperature    149.97
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73751
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.332
_diffrn_ambient_temperature      149.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Bruker
_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                8477
_reflns_number_total             9993
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         9993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.030
_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)+(0.0341P)²+4.4381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 O11(H11A,H11B), O7(H7A,H7B), O5(H5D,H5E)
1.b Free rotating group:
 O10(H10A,H10B), O15(H15A,H15B), O2(H2D,H2E), O17(H17D,H17E), O9(H9A,H9B),
 O19(H19C,H19D), O21(H21C,H21D)
1.c Rotating group:
 O3(H3A,H3B), O13(H13A,H13B)
1.d Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B),
 C7(H7C,H7D), C31(H31A,H31B), C37(H37A,H37B), C19(H19A,H19B), C39(H39A,H39B)
1.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C5(H5A,H5B,
 H5C), C3(H3C,H3D,H3E), C13(H13C,H13D,H13E), C29(H29A,H29B,H29C), C2(H2A,H2B,
 H2C), C17(H17A,H17B,H17C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.500000 0.500000 0.000000 0.01130(6) Uani 1 2 d S . P . .
Pd2 Pd 0.500000 1.000000 0.000000 0.01477(7) Uani 1 2 d S . P . .
Sr1 Sr 0.33459(2) 0.74768(2) 0.18976(2) 0.01093(6) Uani 1 1 d . . . . .
Cl1 Cl 0.47967(4) 0.46993(3) -0.10712(2) 0.01774(12) Uani 1 1 d . . . . .
Cl4 Cl 0.36334(4) 0.56732(3) -0.02505(2) 0.01953(12) Uani 1 1 d . . . . .
Cl2 Cl 0.36890(4) 0.92842(3) -0.02793(3) 0.02527(13) Uani 1 1 d . . . . .
Cl3 Cl 0.55187(5) 0.93124(3) 0.08906(3) 0.03217(15) Uani 1 1 d . . . . .
O1 O 0.67008(11) 0.83052(7) 0.48693(6) 0.0160(3) Uani 1 1 d . . . . .
O4 O 0.65237(10) 0.66440(7) 0.48569(6) 0.0150(3) Uani 1 1 d . . . . .
O6 O 0.44137(11) 0.61512(7) 0.51299(7) 0.0162(3) Uani 1 1 d . . . . .
O8 O 0.45421(10) 0.87691(7) 0.50976(6) 0.0155(3) Uani 1 1 d . . . . .
O10 O 0.48249(13) 0.75071(8) 0.44105(8) 0.0251(4) Uani 1 1 d G . . . .
H10A H 0.478561 0.785207 0.466984 0.038 Uiso 1 1 d G U . . .
H10B H 0.530282 0.725699 0.460369 0.038 Uiso 1 1 d G U . . .
O12 O 0.29761(10) 0.62160(7) 0.23027(6) 0.0135(3) Uani 1 1 d . . . . .
O14 O 0.18250(11) 0.75650(7) 0.24891(7) 0.0157(3) Uani 1 1 d . . . . .
O16 O 0.31209(11) 0.75227(7) 0.53615(7) 0.0170(3) Uani 1 1 d . . . . .
O18 O 0.48755(10) 0.66556(7) 0.20950(6) 0.0138(3) Uani 1 1 d . . . . .
O20 O 0.29963(10) 0.87656(7) 0.23172(6) 0.0135(3) Uani 1 1 d . . . . .
O22 O 0.49165(10) 0.82040(7) 0.20755(6) 0.0142(3) Uani 1 1 d . . . . .
O11 O 0.38336(11) 0.67408(8) 0.09256(7) 0.0212(3) Uani 1 1 d . . . . .
H11A H 0.419790 0.638680 0.094647 0.032 Uiso 1 1 d R U . . .
H11B H 0.352270 0.672420 0.052047 0.032 Uiso 1 1 d R U . . .
O3 O 0.32517(12) 0.82666(8) 0.08983(7) 0.0250(4) Uani 1 1 d . . . . .
H3A H 0.276581 0.813847 0.060662 0.037 Uiso 1 1 d R U . . .
H3B H 0.364491 0.853116 0.073592 0.037 Uiso 1 1 d R U . . .
O13 O 0.18065(11) 0.71873(9) 0.11274(7) 0.0236(4) Uani 1 1 d . . . . .
H13A H 0.190815 0.721433 0.073141 0.035 Uiso 1 1 d R U . . .
H13B H 0.136745 0.750830 0.115018 0.035 Uiso 1 1 d R U . . .
N1 N 0.54593(12) 0.58540(9) 0.28727(8) 0.0126(4) Uani 1 1 d . . . . .
N4 N 0.31939(12) 0.91104(9) 0.43909(8) 0.0120(4) Uani 1 1 d . . . . .
N6 N 0.20876(12) 0.69573(8) 0.45662(8) 0.0126(4) Uani 1 1 d . . . . .
N8 N 0.21920(12) 0.81115(8) 0.45279(8) 0.0120(4) Uani 1 1 d . . . . .
O7 O 0.39225(15) 0.74369(9) 0.31794(8) 0.0349(5) Uani 1 1 d . . . . .
H7A H 0.367568 0.738845 0.353652 0.052 Uiso 1 1 d R U . . .
H7B H 0.454278 0.748365 0.329382 0.052 Uiso 1 1 d R U . . .
N10 N 0.55325(12) 0.89938(8) 0.28558(8) 0.0125(4) Uani 1 1 d . . . . .
N12 N 0.30560(12) 0.59511(8) 0.43743(8) 0.0124(4) Uani 1 1 d . . . . .
N14 N 0.16493(12) 0.69810(9) 0.34070(8) 0.0120(4) Uani 1 1 d . . . . .
N16 N 0.70336(12) 0.67807(8) 0.38882(8) 0.0116(4) Uani 1 1 d . . . . .
N18 N 0.39920(12) 0.94246(9) 0.30595(8) 0.0123(4) Uani 1 1 d . . . . .
N20 N 0.61854(12) 0.89998(8) 0.39921(8) 0.0117(4) Uani 1 1 d . . . . .
N5 N 0.70545(12) 0.80554(8) 0.38732(8) 0.0118(4) Uani 1 1 d . . . . .
N11 N 0.15304(13) 0.81354(9) 0.33897(8) 0.0131(4) Uani 1 1 d . . . . .
N3 N 0.46373(12) 0.94313(9) 0.42032(8) 0.0127(4) Uani 1 1 d . . . . .
N13 N 0.60694(12) 0.58950(9) 0.40113(8) 0.0125(4) Uani 1 1 d . . . . .
N7 N 0.63820(12) 0.80489(8) 0.27358(8) 0.0119(4) Uani 1 1 d . . . . .
N15 N 0.38613(12) 0.55011(9) 0.30591(8) 0.0126(4) Uani 1 1 d . . . . .
N2 N 0.63359(12) 0.67896(8) 0.27604(8) 0.0123(4) Uani 1 1 d . . . . .
N17 N 0.25420(12) 0.91404(9) 0.32545(8) 0.0126(4) Uani 1 1 d . . . . .
N9 N 0.44754(12) 0.55511(8) 0.42031(8) 0.0125(4) Uani 1 1 d . . . . .
N19 N 0.24514(12) 0.59038(9) 0.32286(8) 0.0126(4) Uani 1 1 d . . . . .
C1 C 0.46532(14) 0.53798(10) 0.27142(9) 0.0115(4) Uani 1 1 d . . . . .
H1A H 0.489051 0.489845 0.280125 0.014 Uiso 1 1 calc R U . . .
H1B H 0.440171 0.541540 0.225108 0.014 Uiso 1 1 calc R U . . .
C4 C 0.47568(14) 0.94889(10) 0.26864(9) 0.0121(4) Uani 1 1 d . . . . .
H4A H 0.447721 0.942801 0.222979 0.015 Uiso 1 1 calc R U . . .
H4B H 0.502642 0.996523 0.274084 0.015 Uiso 1 1 calc R U . . .
C6 C 0.25356(15) 0.75299(10) 0.48636(10) 0.0125(4) Uani 1 1 d . . . . .
C8 C 0.54934(15) 0.64567(10) 0.25361(9) 0.0114(4) Uani 1 1 d . . . . .
C10 C 0.39776(14) 0.97604(10) 0.36770(9) 0.0109(4) Uani 1 1 d . . . . .
C12 C 0.29498(15) 0.95453(10) 0.38195(9) 0.0122(4) Uani 1 1 d . . . . .
C14 C 0.55454(14) 0.83924(10) 0.25141(9) 0.0117(4) Uani 1 1 d . . . . .
C16 C 0.37961(15) 0.52206(10) 0.36916(9) 0.0117(4) Uani 1 1 d . . . . .
C18 C 0.27863(15) 0.55070(10) 0.38100(9) 0.0114(4) Uani 1 1 d . . . . .
C20 C 0.62940(14) 0.57653(10) 0.33784(9) 0.0110(4) Uani 1 1 d . . . . .
C22 C 0.66492(14) 0.84364(10) 0.43051(9) 0.0116(4) Uani 1 1 d . . . . .
C24 C 0.70003(14) 0.84083(10) 0.32589(9) 0.0106(4) Uani 1 1 d . . . . .
C26 C 0.63860(14) 0.90855(10) 0.33462(9) 0.0109(4) Uani 1 1 d . . . . .
C28 C 0.41586(15) 0.90704(10) 0.46095(9) 0.0114(4) Uani 1 1 d . . . . .
C30 C 0.16826(15) 0.75631(10) 0.30381(10) 0.0127(4) Uani 1 1 d . . . . .
C32 C 0.40225(15) 0.59177(10) 0.46170(9) 0.0119(4) Uani 1 1 d . . . . .
C34 C 0.69458(15) 0.64157(10) 0.32757(9) 0.0111(4) Uani 1 1 d . . . . .
C36 C 0.04473(15) 0.83012(11) 0.41688(10) 0.0173(5) Uani 1 1 d . . . . .
H36A H 0.034390 0.816072 0.459427 0.026 Uiso 1 1 calc R U . . .
H36B H -0.010317 0.815288 0.384965 0.026 Uiso 1 1 calc R U . . .
H36C H 0.051171 0.880848 0.415392 0.026 Uiso 1 1 calc R U . . .
C38 C 0.38968(15) 0.44315(10) 0.37063(10) 0.0134(4) Uani 1 1 d . . . . .
H38A H 0.339718 0.422619 0.338112 0.020 Uiso 1 1 calc R U . . .
H38B H 0.382413 0.425795 0.412823 0.020 Uiso 1 1 calc R U . . .
H38C H 0.453404 0.430237 0.361913 0.020 Uiso 1 1 calc R U . . .
C40 C 0.68891(16) 0.97722(10) 0.32681(10) 0.0165(4) Uani 1 1 d . . . . .
H40A H 0.703279 0.980366 0.283482 0.025 Uiso 1 1 calc R U . . .
H40B H 0.749079 0.979679 0.357767 0.025 Uiso 1 1 calc R U . . .
H40C H 0.646795 1.015877 0.334129 0.025 Uiso 1 1 calc R U . . .
C5 C 0.41485(15) 1.05390(10) 0.36425(10) 0.0151(4) Uani 1 1 d . . . . .
H5A H 0.477575 1.062301 0.351750 0.023 Uiso 1 1 calc R U . . .
H5B H 0.414075 1.074841 0.406140 0.023 Uiso 1 1 calc R U . . .
H5C H 0.363907 1.074796 0.332650 0.023 Uiso 1 1 calc R U . . .
C21 C 0.24983(15) 0.88061(10) 0.47425(9) 0.0122(4) Uani 1 1 d . . . . .
H21A H 0.278738 0.878654 0.520069 0.015 Uiso 1 1 calc R U . . .
H21B H 0.192541 0.911224 0.469837 0.015 Uiso 1 1 calc R U . . .
C11 C 0.65472(14) 0.64590(10) 0.43070(9) 0.0118(4) Uani 1 1 d . . . . .
C23 C 0.15703(14) 0.63044(10) 0.30987(9) 0.0128(4) Uani 1 1 d . . . . .
H23A H 0.104848 0.603754 0.324481 0.015 Uiso 1 1 calc R U . . .
H23B H 0.138781 0.637064 0.263204 0.015 Uiso 1 1 calc R U . . .
C3 C 0.03848(15) 0.68001(11) 0.40737(10) 0.0164(4) Uani 1 1 d . . . . .
H3C H 0.046326 0.629390 0.410620 0.025 Uiso 1 1 calc R U . . .
H3D H -0.009200 0.691453 0.369509 0.025 Uiso 1 1 calc R U . . .
H3E H 0.016427 0.697670 0.445552 0.025 Uiso 1 1 calc R U . . .
C25 C 0.15878(14) 0.88302(10) 0.31332(9) 0.0127(4) Uani 1 1 d . . . . .
H25A H 0.114161 0.913658 0.331657 0.015 Uiso 1 1 calc R U . . .
H25B H 0.136204 0.881281 0.266619 0.015 Uiso 1 1 calc R U . . .
C13 C 0.23064(15) 1.01470(11) 0.39316(10) 0.0155(4) Uani 1 1 d . . . . .
H13C H 0.168495 0.996729 0.400651 0.023 Uiso 1 1 calc R U . . .
H13D H 0.220343 1.045051 0.355583 0.023 Uiso 1 1 calc R U . . .
H13E H 0.261437 1.041281 0.430492 0.023 Uiso 1 1 calc R U . . .
C27 C 0.30957(14) 0.59098(10) 0.28163(9) 0.0109(4) Uani 1 1 d . . . . .
C7 C 0.75853(15) 0.74159(9) 0.40604(10) 0.0125(4) Uani 1 1 d . . . . .
H7C H 0.780366 0.742161 0.452834 0.015 Uiso 1 1 calc R U . . .
H7D H 0.816655 0.740657 0.385801 0.015 Uiso 1 1 calc R U . . .
C29 C 0.79970(15) 0.85481(10) 0.31014(10) 0.0143(4) Uani 1 1 d . . . . .
H29A H 0.837114 0.883029 0.344055 0.021 Uiso 1 1 calc R U . . .
H29B H 0.793229 0.879877 0.269520 0.021 Uiso 1 1 calc R U . . .
H29C H 0.832875 0.810503 0.306704 0.021 Uiso 1 1 calc R U . . .
C15 C 0.13470(15) 0.71347(10) 0.40184(9) 0.0117(4) Uani 1 1 d . . . . .
C31 C 0.23912(15) 0.62549(10) 0.47543(9) 0.0131(4) Uani 1 1 d . . . . .
H31A H 0.181331 0.595455 0.471794 0.016 Uiso 1 1 calc R U . . .
H31B H 0.270597 0.625916 0.520797 0.016 Uiso 1 1 calc R U . . .
C2 C 0.79211(15) 0.62393(11) 0.31031(10) 0.0160(4) Uani 1 1 d . . . . .
H2A H 0.828216 0.666938 0.306823 0.024 Uiso 1 1 calc R U . . .
H2B H 0.782603 0.599230 0.269414 0.024 Uiso 1 1 calc R U . . .
H2C H 0.828320 0.594270 0.343570 0.024 Uiso 1 1 calc R U . . .
C33 C 0.31650(14) 0.90710(10) 0.28289(9) 0.0113(4) Uani 1 1 d . . . . .
C17 C 0.20586(16) 0.49555(10) 0.39128(10) 0.0159(5) Uani 1 1 d . . . . .
H17A H 0.228813 0.471020 0.431422 0.024 Uiso 1 1 calc R U . . .
H17B H 0.197956 0.462288 0.355851 0.024 Uiso 1 1 calc R U . . .
H17C H 0.143796 0.517707 0.393220 0.024 Uiso 1 1 calc R U . . .
C35 C 0.67640(16) 0.50570(10) 0.33453(11) 0.0175(5) Uani 1 1 d . . . . .
H35A H 0.631790 0.469188 0.343072 0.026 Uiso 1 1 calc R U . . .
H35B H 0.735513 0.503354 0.366467 0.026 Uiso 1 1 calc R U . . .
H35C H 0.692200 0.498912 0.291903 0.026 Uiso 1 1 calc R U . . .
C9 C 0.13612(14) 0.79622(10) 0.40271(9) 0.0113(4) Uani 1 1 d . . . . .
C37 C 0.66119(16) 0.74062(10) 0.24415(10) 0.0127(4) Uani 1 1 d . . . . .
H37A H 0.731441 0.739083 0.244239 0.015 Uiso 1 1 calc R U . . .
H37B H 0.628008 0.740092 0.199152 0.015 Uiso 1 1 calc R U . . .
C19 C 0.55120(14) 0.54341(10) 0.43448(9) 0.0126(4) Uani 1 1 d . . . . .
H19A H 0.573330 0.549039 0.480958 0.015 Uiso 1 1 calc R U . . .
H19B H 0.564403 0.494745 0.423381 0.015 Uiso 1 1 calc R U . . .
C39 C 0.56838(14) 0.94994(10) 0.43256(9) 0.0131(4) Uani 1 1 d . . . . .
H39A H 0.585345 0.997405 0.420199 0.016 Uiso 1 1 calc R U . . .
H39B H 0.591702 0.944905 0.478969 0.016 Uiso 1 1 calc R U . . .
O15 O 0.00029(12) 0.78138(9) 0.09896(8) 0.0272(4) Uani 1 1 d G . . . .
H15A H -0.003039 0.817112 0.073553 0.041 Uiso 1 1 d G U . . .
H15B H -0.052422 0.758181 0.085548 0.041 Uiso 1 1 d G U . . .
O2 O 0.54583(15) 0.75648(9) 0.06622(9) 0.0329(4) Uani 1 1 d G . . . .
H2D H 0.495146 0.735615 0.075327 0.049 Uiso 1 1 d G U . . .
H2E H 0.540537 0.795895 0.077221 0.049 Uiso 1 1 d G U . . .
O17 O 0.61853(13) 1.14125(9) 0.36037(8) 0.0307(4) Uani 1 1 d G . . . .
H17D H 0.680129 1.149625 0.366747 0.046 Uiso 1 1 d G U . . .
H17E H 0.601302 1.150276 0.396820 0.046 Uiso 1 1 d G U . . .
O9 O 0.25702(14) 0.66456(10) 0.64132(8) 0.0364(4) Uani 1 1 d G . . . .
H9A H 0.205878 0.640407 0.626209 0.055 Uiso 1 1 d G U . . .
H9B H 0.261238 0.695168 0.611813 0.055 Uiso 1 1 d G U . . .
O19 O 0.68243(13) 0.65113(9) 0.11401(10) 0.0350(4) Uani 1 1 d G . . . .
H19C H 0.641507 0.617220 0.114046 0.053 Uiso 1 1 d G U . . .
H19D H 0.647351 0.686232 0.097934 0.053 Uiso 1 1 d G U . . .
O5 O 0.54586(13) 0.35161(9) 0.29617(9) 0.0359(4) Uani 1 1 d . . . . .
H5D H 0.527538 0.336959 0.330659 0.054 Uiso 1 1 d R U . . .
H5E H 0.607468 0.354079 0.310549 0.054 Uiso 1 1 d R U . . .
O21 O 0.95304(14) 0.71563(11) 0.25497(8) 0.0364(4) Uani 1 1 d G . . . .
H21C H 0.958808 0.757834 0.241307 0.055 Uiso 1 1 d G U . . .
H21D H 0.936610 0.691073 0.220430 0.055 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3211(5) 3_665 ?
Pd1 Cl1 2.3211(5) . ?
Pd1 Cl4 2.3037(5) 3_665 ?
Pd1 Cl4 2.3037(5) . ?
Pd2 Cl2 2.2966(5) 3_675 ?
Pd2 Cl2 2.2966(5) . ?
Pd2 Cl3 2.3216(6) . ?
Pd2 Cl3 2.3216(6) 3_675 ?
Sr1 O12 2.6533(14) . ?
Sr1 O14 2.6738(15) . ?
Sr1 O18 2.6449(14) . ?
Sr1 O20 2.7066(14) . ?
Sr1 O22 2.5887(14) . ?
Sr1 O11 2.6927(15) . ?
Sr1 O3 2.5976(15) . ?
Sr1 O13 2.5419(15) . ?
Sr1 H13A 2.9608 . ?
Sr1 H13B 2.9595 . ?
Sr1 O7 2.7087(17) . ?
O1 C22 1.217(2) . ?
O4 C11 1.229(2) . ?
O6 C32 1.219(2) . ?
O8 C28 1.229(2) . ?
O10 H10A 0.8705 . ?
O10 H10B 0.8700 . ?
O12 C27 1.227(2) . ?
O14 C30 1.220(3) . ?
O16 C6 1.224(3) . ?
O18 C8 1.225(2) . ?
O20 C33 1.224(2) . ?
O22 C14 1.224(2) . ?
O11 H11A 0.8486 . ?
O11 H11B 0.8971 . ?
O3 H3A 0.8755 . ?
O3 H3B 0.8671 . ?
O13 H13A 0.8809 . ?
O13 H13B 0.8810 . ?
N1 C1 1.449(2) . ?
N1 C8 1.367(3) . ?
N1 C20 1.459(3) . ?
N4 C12 1.466(2) . ?
N4 C28 1.360(3) . ?
N4 C21 1.456(3) . ?
N6 C6 1.368(3) . ?
N6 C15 1.463(3) . ?
N6 C31 1.451(2) . ?
N8 C6 1.368(3) . ?
N8 C21 1.452(2) . ?
N8 C9 1.468(3) . ?
O7 H7A 0.8943 . ?
O7 H7B 0.8701 . ?
N10 C4 1.446(3) . ?
N10 C14 1.367(3) . ?
N10 C26 1.459(3) . ?
N12 C18 1.468(2) . ?
N12 C32 1.371(3) . ?
N12 C31 1.462(3) . ?
N14 C30 1.372(3) . ?
N14 C23 1.452(2) . ?
N14 C15 1.469(3) . ?
N16 C34 1.466(2) . ?
N16 C11 1.364(3) . ?
N16 C7 1.459(2) . ?
N18 C4 1.451(3) . ?
N18 C10 1.468(2) . ?
N18 C33 1.364(3) . ?
N20 C22 1.375(3) . ?
N20 C26 1.460(2) . ?
N20 C39 1.449(3) . ?
N5 C22 1.375(3) . ?
N5 C24 1.463(2) . ?
N5 C7 1.457(2) . ?
N11 C30 1.368(3) . ?
N11 C25 1.450(3) . ?
N11 C9 1.456(2) . ?
N3 C10 1.468(2) . ?
N3 C28 1.374(3) . ?
N3 C39 1.458(3) . ?
N13 C20 1.458(3) . ?
N13 C11 1.370(3) . ?
N13 C19 1.449(3) . ?
N7 C14 1.362(3) . ?
N7 C24 1.462(2) . ?
N7 C37 1.447(2) . ?
N15 C1 1.458(3) . ?
N15 C16 1.468(2) . ?
N15 C27 1.361(3) . ?
N2 C8 1.360(3) . ?
N2 C34 1.459(3) . ?
N2 C37 1.452(3) . ?
N17 C12 1.463(3) . ?
N17 C25 1.452(3) . ?
N17 C33 1.374(3) . ?
N9 C16 1.463(3) . ?
N9 C32 1.370(3) . ?
N9 C19 1.457(3) . ?
N19 C18 1.460(2) . ?
N19 C23 1.446(3) . ?
N19 C27 1.369(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C10 C12 1.586(3) . ?
C10 C5 1.519(3) . ?
C12 C13 1.514(3) . ?
C16 C18 1.586(3) . ?
C16 C38 1.523(3) . ?
C18 C17 1.517(3) . ?
C20 C34 1.588(3) . ?
C20 C35 1.521(3) . ?
C24 C26 1.592(3) . ?
C24 C29 1.524(3) . ?
C26 C40 1.521(3) . ?
C34 C2 1.522(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C9 1.520(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C3 C15 1.524(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C13 H13C 0.9800 . ?
C13 H13D 0.9800 . ?
C13 H13E 0.9800 . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 C9 1.590(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O15 H15A 0.8702 . ?
O15 H15B 0.8705 . ?
O2 H2D 0.8700 . ?
O2 H2E 0.8001 . ?
O17 H17D 0.8698 . ?
O17 H17E 0.8700 . ?
O9 H9A 0.8701 . ?
O9 H9B 0.8701 . ?
O19 H19C 0.8702 . ?
O19 H19D 0.8702 . ?
O5 H5D 0.8667 . ?
O5 H5E 0.8700 . ?
O21 H21C 0.8702 . ?
O21 H21D 0.8702 . ?

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
Cl1 Pd1 Cl1 180.0 3_665 . ?
Cl4 Pd1 Cl1 87.570(18) . . ?
Cl4 Pd1 Cl1 92.429(18) . 3_665 ?
Cl4 Pd1 Cl1 87.572(18) 3_665 3_665 ?
Cl4 Pd1 Cl1 92.428(18) 3_665 . ?
Cl4 Pd1 Cl4 180.0 3_665 . ?
Cl2 Pd2 Cl2 180.0 . 3_675 ?
Cl2 Pd2 Cl3 90.29(2) . 3_675 ?
Cl2 Pd2 Cl3 90.29(2) 3_675 . ?
Cl2 Pd2 Cl3 89.71(2) 3_675 3_675 ?
Cl2 Pd2 Cl3 89.71(2) . . ?
Cl3 Pd2 Cl3 180.0 3_675 . ?
O12 Sr1 O14 71.69(4) . . ?
O12 Sr1 O20 132.12(4) . . ?
O12 Sr1 O11 82.03(4) . . ?
O12 Sr1 H13A 88.4 . . ?
O12 Sr1 H13B 88.5 . . ?
O12 Sr1 O7 71.83(5) . . ?
O14 Sr1 O20 65.14(4) . . ?
O14 Sr1 O11 136.74(5) . . ?
O14 Sr1 H13A 85.3 . . ?
O14 Sr1 H13B 59.6 . . ?
O14 Sr1 O7 69.61(5) . . ?
O18 Sr1 O12 66.71(4) . . ?
O18 Sr1 O14 131.37(4) . . ?
O18 Sr1 O20 133.12(4) . . ?
O18 Sr1 O11 59.91(4) . . ?
O18 Sr1 H13A 116.8 . . ?
O18 Sr1 H13B 139.7 . . ?
O18 Sr1 O7 74.35(5) . . ?
O20 Sr1 H13A 107.2 . . ?
O20 Sr1 H13B 87.1 . . ?
O20 Sr1 O7 74.53(5) . . ?
O22 Sr1 O12 131.05(4) . . ?
O22 Sr1 O14 129.19(4) . . ?
O22 Sr1 O18 69.30(5) . . ?
O22 Sr1 O20 70.00(4) . . ?
O22 Sr1 O11 93.98(5) . . ?
O22 Sr1 O3 74.01(5) . . ?
O22 Sr1 H13A 131.1 . . ?
O22 Sr1 H13B 140.2 . . ?
O22 Sr1 O7 76.67(5) . . ?
O11 Sr1 O20 145.04(4) . . ?
O11 Sr1 H13A 59.7 . . ?
O11 Sr1 H13B 86.6 . . ?
O11 Sr1 O7 133.42(5) . . ?
O3 Sr1 O12 144.56(5) . . ?
O3 Sr1 O14 114.71(5) . . ?
O3 Sr1 O18 113.72(5) . . ?
O3 Sr1 O20 75.49(5) . . ?
O3 Sr1 O11 70.17(5) . . ?
O3 Sr1 H13A 58.9 . . ?
O3 Sr1 H13B 68.8 . . ?
O3 Sr1 O7 143.60(5) . . ?
O13 Sr1 O12 79.40(5) . . ?
O13 Sr1 O14 69.75(5) . . ?
O13 Sr1 O18 123.50(5) . . ?
O13 Sr1 O20 103.24(5) . . ?
O13 Sr1 O22 145.48(5) . . ?
O13 Sr1 O11 72.12(5) . . ?
O13 Sr1 O3 71.56(5) . . ?
O13 Sr1 H13A 16.2 . . ?
O13 Sr1 H13B 16.3 . . ?
O13 Sr1 O7 135.70(6) . . ?
H13A Sr1 H13B 27.2 . . ?
O7 Sr1 H13A 151.7 . . ?
O7 Sr1 H13B 129.1 . . ?
H10A O10 H10B 104.5 . . ?
C27 O12 Sr1 136.32(12) . . ?
C30 O14 Sr1 136.93(14) . . ?
C8 O18 Sr1 139.33(13) . . ?
C33 O20 Sr1 135.59(12) . . ?
C14 O22 Sr1 139.25(13) . . ?
Sr1 O11 H11A 127.9 . . ?
Sr1 O11 H11B 127.6 . . ?
H11A O11 H11B 102.2 . . ?
Sr1 O3 H3A 109.8 . . ?
Sr1 O3 H3B 136.4 . . ?
H3A O3 H3B 110.9 . . ?
Sr1 O13 H13A 110.0 . . ?
Sr1 O13 H13B 109.9 . . ?
H13A O13 H13B 104.1 . . ?
C1 N1 C20 126.62(16) . . ?
C8 N1 C1 120.55(17) . . ?
C8 N1 C20 112.83(16) . . ?
C28 N4 C12 113.07(16) . . ?
C28 N4 C21 121.60(16) . . ?
C21 N4 C12 125.02(16) . . ?
C6 N6 C15 112.88(16) . . ?
C6 N6 C31 122.05(17) . . ?
C31 N6 C15 124.87(16) . . ?
C6 N8 C21 121.86(17) . . ?
C6 N8 C9 112.60(16) . . ?
C21 N8 C9 124.33(16) . . ?
Sr1 O7 H7A 140.0 . . ?
Sr1 O7 H7B 112.9 . . ?
H7A O7 H7B 107.1 . . ?
C4 N10 C26 126.27(16) . . ?
C14 N10 C4 120.18(16) . . ?
C14 N10 C26 113.39(16) . . ?
C32 N12 C18 112.28(16) . . ?
C32 N12 C31 120.03(16) . . ?
C31 N12 C18 125.83(17) . . ?
C30 N14 C23 118.62(16) . . ?
C30 N14 C15 112.80(16) . . ?
C23 N14 C15 124.71(16) . . ?
C11 N16 C34 112.98(16) . . ?
C11 N16 C7 121.42(17) . . ?
C7 N16 C34 125.59(16) . . ?
C4 N18 C10 125.49(16) . . ?
C33 N18 C4 120.98(16) . . ?
C33 N18 C10 113.37(16) . . ?
C22 N20 C26 113.03(16) . . ?
C22 N20 C39 121.01(16) . . ?
C39 N20 C26 125.28(16) . . ?
C22 N5 C24 112.82(16) . . ?
C22 N5 C7 121.28(16) . . ?
C7 N5 C24 125.41(16) . . ?
C30 N11 C25 120.63(16) . . ?
C30 N11 C9 113.13(16) . . ?
C25 N11 C9 126.17(16) . . ?
C28 N3 C10 112.50(16) . . ?
C28 N3 C39 121.68(16) . . ?
C39 N3 C10 125.72(16) . . ?
C11 N13 C20 113.04(16) . . ?
C11 N13 C19 121.55(16) . . ?
C19 N13 C20 124.87(16) . . ?
C14 N7 C24 113.57(16) . . ?
C14 N7 C37 120.63(17) . . ?
C37 N7 C24 125.75(16) . . ?
C1 N15 C16 125.41(16) . . ?
C27 N15 C1 121.77(16) . . ?
C27 N15 C16 112.81(16) . . ?
C8 N2 C34 113.32(16) . . ?
C8 N2 C37 120.57(17) . . ?
C37 N2 C34 125.63(17) . . ?
C25 N17 C12 125.67(16) . . ?
C33 N17 C12 112.91(16) . . ?
C33 N17 C25 121.42(17) . . ?
C32 N9 C16 112.59(16) . . ?
C32 N9 C19 120.60(16) . . ?
C19 N9 C16 126.11(16) . . ?
C23 N19 C18 125.44(16) . . ?
C27 N19 C18 113.30(16) . . ?
C27 N19 C23 121.10(17) . . ?
N1 C1 N15 114.84(16) . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
N15 C1 H1A 108.6 . . ?
N15 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
N10 C4 N18 114.12(16) . . ?
N10 C4 H4A 108.7 . . ?
N10 C4 H4B 108.7 . . ?
N18 C4 H4A 108.7 . . ?
N18 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
O16 C6 N6 125.33(18) . . ?
O16 C6 N8 125.79(18) . . ?
N6 C6 N8 108.83(18) . . ?
O18 C8 N1 125.51(19) . . ?
O18 C8 N2 125.63(18) . . ?
N2 C8 N1 108.84(17) . . ?
N18 C10 N3 112.84(16) . . ?
N18 C10 C12 102.28(15) . . ?
N18 C10 C5 111.26(16) . . ?
N3 C10 C12 102.69(15) . . ?
N3 C10 C5 112.11(16) . . ?
C5 C10 C12 115.07(16) . . ?
N4 C12 C10 102.55(15) . . ?
N4 C12 C13 111.40(16) . . ?
N17 C12 N4 112.37(16) . . ?
N17 C12 C10 102.83(15) . . ?
N17 C12 C13 112.06(17) . . ?
C13 C12 C10 115.04(16) . . ?
O22 C14 N10 125.49(19) . . ?
O22 C14 N7 126.06(18) . . ?
N7 C14 N10 108.44(17) . . ?
N15 C16 C18 102.70(15) . . ?
N15 C16 C38 111.34(16) . . ?
N9 C16 N15 112.69(16) . . ?
N9 C16 C18 102.69(15) . . ?
N9 C16 C38 111.73(16) . . ?
C38 C16 C18 115.16(16) . . ?
N12 C18 C16 102.73(15) . . ?
N12 C18 C17 111.88(16) . . ?
N19 C18 N12 112.91(15) . . ?
N19 C18 C16 102.28(15) . . ?
N19 C18 C17 111.13(17) . . ?
C17 C18 C16 115.36(16) . . ?
N1 C20 C34 102.56(15) . . ?
N1 C20 C35 111.83(16) . . ?
N13 C20 N1 112.63(16) . . ?
N13 C20 C34 102.51(15) . . ?
N13 C20 C35 111.25(17) . . ?
C35 C20 C34 115.51(17) . . ?
O1 C22 N20 125.65(19) . . ?
O1 C22 N5 126.11(18) . . ?
N5 C22 N20 108.23(16) . . ?
N5 C24 C26 102.65(15) . . ?
N5 C24 C29 111.84(16) . . ?
N7 C24 N5 113.13(16) . . ?
N7 C24 C26 102.20(15) . . ?
N7 C24 C29 111.43(16) . . ?
C29 C24 C26 115.01(16) . . ?
N10 C26 N20 112.90(16) . . ?
N10 C26 C24 102.41(15) . . ?
N10 C26 C40 111.61(16) . . ?
N20 C26 C24 102.50(15) . . ?
N20 C26 C40 111.80(16) . . ?
C40 C26 C24 115.03(16) . . ?
O8 C28 N4 125.56(19) . . ?
O8 C28 N3 125.33(19) . . ?
N4 C28 N3 109.10(17) . . ?
O14 C30 N14 125.34(18) . . ?
O14 C30 N11 126.13(18) . . ?
N11 C30 N14 108.53(17) . . ?
O6 C32 N12 125.74(19) . . ?
O6 C32 N9 125.21(19) . . ?
N9 C32 N12 108.99(17) . . ?
N16 C34 C20 102.41(15) . . ?
N16 C34 C2 112.44(17) . . ?
N2 C34 N16 112.34(16) . . ?
N2 C34 C20 102.24(15) . . ?
N2 C34 C2 111.49(16) . . ?
C2 C34 C20 115.24(16) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C9 C36 H36A 109.5 . . ?
C9 C36 H36B 109.5 . . ?
C9 C36 H36C 109.5 . . ?
C16 C38 H38A 109.5 . . ?
C16 C38 H38B 109.5 . . ?
C16 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C26 C40 H40A 109.5 . . ?
C26 C40 H40B 109.5 . . ?
C26 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C10 C5 H5A 109.5 . . ?
C10 C5 H5B 109.5 . . ?
C10 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C21 H21A 108.9 . . ?
N4 C21 H21B 108.9 . . ?
N8 C21 N4 113.41(16) . . ?
N8 C21 H21A 108.9 . . ?
N8 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
O4 C11 N16 126.27(19) . . ?
O4 C11 N13 125.01(19) . . ?
N16 C11 N13 108.71(17) . . ?
N14 C23 H23A 108.9 . . ?
N14 C23 H23B 108.9 . . ?
N19 C23 N14 113.25(16) . . ?
N19 C23 H23A 108.9 . . ?
N19 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
C15 C3 H3C 109.5 . . ?
C15 C3 H3D 109.5 . . ?
C15 C3 H3E 109.5 . . ?
N11 C25 N17 114.95(16) . . ?
N11 C25 H25A 108.5 . . ?
N11 C25 H25B 108.5 . . ?
N17 C25 H25A 108.5 . . ?
N17 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C12 C13 H13C 109.5 . . ?
C12 C13 H13D 109.5 . . ?
C12 C13 H13E 109.5 . . ?
H13C C13 H13D 109.5 . . ?
H13C C13 H13E 109.5 . . ?
H13D C13 H13E 109.5 . . ?
O12 C27 N15 126.26(19) . . ?
O12 C27 N19 124.90(18) . . ?
N15 C27 N19 108.79(17) . . ?
N16 C7 H7C 108.7 . . ?
N16 C7 H7D 108.7 . . ?
N5 C7 N16 114.27(17) . . ?
N5 C7 H7C 108.7 . . ?
N5 C7 H7D 108.7 . . ?
H7C C7 H7D 107.6 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C15 N14 112.50(16) . . ?
N6 C15 C3 111.14(16) . . ?
N6 C15 C9 102.59(15) . . ?
N14 C15 C3 112.55(16) . . ?
N14 C15 C9 101.91(14) . . ?
C3 C15 C9 115.51(16) . . ?
N6 C31 N12 113.92(16) . . ?
N6 C31 H31A 108.8 . . ?
N6 C31 H31B 108.8 . . ?
N12 C31 H31A 108.8 . . ?
N12 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C34 C2 H2A 109.5 . . ?
C34 C2 H2B 109.5 . . ?
C34 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O20 C33 N18 125.46(19) . . ?
O20 C33 N17 125.92(19) . . ?
N18 C33 N17 108.57(17) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C35 H35A 109.5 . . ?
C20 C35 H35B 109.5 . . ?
C20 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C9 C36 111.60(16) . . ?
N8 C9 C15 102.17(15) . . ?
N11 C9 N8 113.12(16) . . ?
N11 C9 C36 111.67(16) . . ?
N11 C9 C15 102.79(15) . . ?
C36 C9 C15 114.92(16) . . ?
N7 C37 N2 113.29(17) . . ?
N7 C37 H37A 108.9 . . ?
N7 C37 H37B 108.9 . . ?
N2 C37 H37A 108.9 . . ?
N2 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
N13 C19 N9 114.45(16) . . ?
N13 C19 H19A 108.6 . . ?
N13 C19 H19B 108.6 . . ?
N9 C19 H19A 108.6 . . ?
N9 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
N20 C39 N3 114.69(16) . . ?
N20 C39 H39A 108.6 . . ?
N20 C39 H39B 108.6 . . ?
N3 C39 H39A 108.6 . . ?
N3 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
H15A O15 H15B 104.5 . . ?
H2D O2 H2E 104.4 . . ?
H17D O17 H17E 104.5 . . ?
H9A O9 H9B 104.5 . . ?
H19C O19 H19D 104.5 . . ?
H5D O5 H5E 98.4 . . ?
H21C O21 H21D 104.4 . . ?

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
_geom_hbond_publ_flag
O10 H10A O8 0.87 2.04 2.895(2) 167.2 . yes
O10 H10B O4 0.87 2.08 2.931(2) 166.8 . yes
O3 H3A O4 0.88 2.19 2.998(2) 152.7 4_575 yes
O13 H13A O1 0.88 2.06 2.820(2) 143.2 4_575 yes
O13 H13B O15 0.88 1.98 2.781(2) 150.1 . yes
O15 H15A O6 0.87 1.90 2.732(2) 158.8 4_575 yes
O15 H15B O16 0.87 2.02 2.829(2) 153.5 4_575 yes
O2 H2D O11 0.87 2.05 2.917(2) 172.1 . yes
O17 H17D O19 0.87 1.91 2.769(3) 169.7 2_655 yes
O19 H19D O2 0.87 2.00 2.855(3) 168.9 . yes
O5 H5D O15 0.87 1.93 2.781(3) 165.0 2_545 yes
O5 H5E O9 0.87 2.03 2.880(3) 163.5 3_666 yes
O21 H21C O5 0.87 1.97 2.832(3) 172.2 2_655 yes
O21 H21D O17 0.87 2.00 2.868(3) 172.2 2_645 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr1 O12 C27 N15 -93.6(2) . . . . ?
Sr1 O12 C27 N19 89.2(2) . . . . ?
Sr1 O14 C30 N14 -80.2(3) . . . . ?
Sr1 O14 C30 N11 99.7(2) . . . . ?
Sr1 O18 C8 N1 95.0(2) . . . . ?
Sr1 O18 C8 N2 -86.8(3) . . . . ?
Sr1 O20 C33 N18 86.7(2) . . . . ?
Sr1 O20 C33 N17 -96.2(2) . . . . ?
Sr1 O22 C14 N10 -90.4(2) . . . . ?
Sr1 O22 C14 N7 91.0(3) . . . . ?
N1 C20 C34 N16 120.60(16) . . . . ?
N1 C20 C34 N2 4.12(18) . . . . ?
N1 C20 C34 C2 -116.99(18) . . . . ?
N6 C15 C9 N8 6.95(18) . . . . ?
N6 C15 C9 N11 124.39(16) . . . . ?
N6 C15 C9 C36 -114.07(18) . . . . ?
N14 C15 C9 N8 -109.65(16) . . . . ?
N14 C15 C9 N11 7.78(18) . . . . ?
N14 C15 C9 C36 129.32(17) . . . . ?
N18 C10 C12 N4 115.35(16) . . . . ?
N18 C10 C12 N17 -1.43(18) . . . . ?
N18 C10 C12 C13 -123.55(18) . . . . ?
N5 C24 C26 N10 -117.79(16) . . . . ?
N5 C24 C26 N20 -0.60(19) . . . . ?
N5 C24 C26 C40 120.95(18) . . . . ?
N3 C10 C12 N4 -1.79(18) . . . . ?
N3 C10 C12 N17 -118.57(16) . . . . ?
N3 C10 C12 C13 119.31(18) . . . . ?
N13 C20 C34 N16 3.66(18) . . . . ?
N13 C20 C34 N2 -112.83(16) . . . . ?
N13 C20 C34 C2 126.06(17) . . . . ?
N7 C24 C26 N10 -0.37(18) . . . . ?
N7 C24 C26 N20 116.81(16) . . . . ?
N7 C24 C26 C40 -121.63(18) . . . . ?
N15 C16 C18 N12 -117.54(16) . . . . ?
N15 C16 C18 N19 -0.31(18) . . . . ?
N15 C16 C18 C17 120.46(18) . . . . ?
N9 C16 C18 N12 -0.41(18) . . . . ?
N9 C16 C18 N19 116.82(16) . . . . ?
N9 C16 C18 C17 -122.41(18) . . . . ?
C1 N1 C8 O18 1.1(3) . . . . ?
C1 N1 C8 N2 -177.41(17) . . . . ?
C1 N1 C20 N13 -74.8(2) . . . . ?
C1 N1 C20 C34 175.75(17) . . . . ?
C1 N1 C20 C35 51.4(3) . . . . ?
C1 N15 C16 N9 71.5(2) . . . . ?
C1 N15 C16 C18 -178.69(17) . . . . ?
C1 N15 C16 C38 -54.9(2) . . . . ?
C1 N15 C27 O12 -0.2(3) . . . . ?
C1 N15 C27 N19 177.42(16) . . . . ?
C4 N10 C14 O22 -3.6(3) . . . . ?
C4 N10 C14 N7 175.14(17) . . . . ?
C4 N10 C26 N20 75.7(2) . . . . ?
C4 N10 C26 C24 -174.81(17) . . . . ?
C4 N10 C26 C40 -51.2(3) . . . . ?
C4 N18 C10 N3 -74.3(2) . . . . ?
C4 N18 C10 C12 176.07(17) . . . . ?
C4 N18 C10 C5 52.7(2) . . . . ?
C4 N18 C33 O20 2.3(3) . . . . ?
C4 N18 C33 N17 -175.19(16) . . . . ?
C6 N6 C15 N14 106.47(19) . . . . ?
C6 N6 C15 C3 -126.30(18) . . . . ?
C6 N6 C15 C9 -2.3(2) . . . . ?
C6 N6 C31 N12 -95.4(2) . . . . ?
C6 N8 C21 N4 103.2(2) . . . . ?
C6 N8 C9 N11 -119.77(18) . . . . ?
C6 N8 C9 C36 113.31(19) . . . . ?
C6 N8 C9 C15 -10.0(2) . . . . ?
C8 N1 C1 N15 -91.1(2) . . . . ?
C8 N1 C20 N13 105.22(19) . . . . ?
C8 N1 C20 C34 -4.3(2) . . . . ?
C8 N1 C20 C35 -128.63(18) . . . . ?
C8 N2 C34 N16 -112.11(18) . . . . ?
C8 N2 C34 C20 -3.0(2) . . . . ?
C8 N2 C34 C2 120.64(18) . . . . ?
C8 N2 C37 N7 97.6(2) . . . . ?
C10 N18 C4 N10 86.7(2) . . . . ?
C10 N18 C33 O20 177.96(18) . . . . ?
C10 N18 C33 N17 0.4(2) . . . . ?
C10 N3 C28 O8 -177.40(18) . . . . ?
C10 N3 C28 N4 1.6(2) . . . . ?
C10 N3 C39 N20 -87.3(2) . . . . ?
C12 N4 C28 O8 176.04(18) . . . . ?
C12 N4 C28 N3 -2.9(2) . . . . ?
C12 N4 C21 N8 91.6(2) . . . . ?
C12 N17 C25 N11 -88.0(2) . . . . ?
C12 N17 C33 O20 -179.03(18) . . . . ?
C12 N17 C33 N18 -1.5(2) . . . . ?
C14 N10 C4 N18 96.8(2) . . . . ?
C14 N10 C26 N20 -108.90(19) . . . . ?
C14 N10 C26 C24 0.6(2) . . . . ?
C14 N10 C26 C40 124.16(18) . . . . ?
C14 N7 C24 N5 109.72(19) . . . . ?
C14 N7 C24 C26 0.1(2) . . . . ?
C14 N7 C24 C29 -123.24(18) . . . . ?
C14 N7 C37 N2 -95.1(2) . . . . ?
C16 N15 C1 N1 -85.8(2) . . . . ?
C16 N15 C27 O12 178.86(18) . . . . ?
C16 N15 C27 N19 -3.6(2) . . . . ?
C16 N9 C32 O6 168.47(18) . . . . ?
C16 N9 C32 N12 -8.8(2) . . . . ?
C16 N9 C19 N13 89.7(2) . . . . ?
C18 N12 C32 O6 -168.79(18) . . . . ?
C18 N12 C32 N9 8.5(2) . . . . ?
C18 N12 C31 N6 -94.3(2) . . . . ?
C18 N19 C23 N14 79.8(2) . . . . ?
C18 N19 C27 O12 -179.03(18) . . . . ?
C18 N19 C27 N15 3.3(2) . . . . ?
C20 N1 C1 N15 88.9(2) . . . . ?
C20 N1 C8 O18 -178.94(18) . . . . ?
C20 N1 C8 N2 2.6(2) . . . . ?
C20 N13 C11 O4 -175.07(18) . . . . ?
C20 N13 C11 N16 5.9(2) . . . . ?
C20 N13 C19 N9 -87.7(2) . . . . ?
C22 N20 C26 N10 115.27(18) . . . . ?
C22 N20 C26 C24 5.9(2) . . . . ?
C22 N20 C26 C40 -117.89(18) . . . . ?
C22 N20 C39 N3 -103.4(2) . . . . ?
C22 N5 C24 N7 -114.13(18) . . . . ?
C22 N5 C24 C26 -4.8(2) . . . . ?
C22 N5 C24 C29 119.05(18) . . . . ?
C22 N5 C7 N16 100.0(2) . . . . ?
C24 N5 C22 O1 -170.46(19) . . . . ?
C24 N5 C22 N20 8.6(2) . . . . ?
C24 N5 C7 N16 -88.7(2) . . . . ?
C24 N7 C14 O22 179.04(18) . . . . ?
C24 N7 C14 N10 0.3(2) . . . . ?
C24 N7 C37 N2 87.8(2) . . . . ?
C26 N10 C4 N18 -88.1(2) . . . . ?
C26 N10 C14 O22 -179.34(18) . . . . ?
C26 N10 C14 N7 -0.6(2) . . . . ?
C26 N20 C22 O1 169.98(19) . . . . ?
C26 N20 C22 N5 -9.1(2) . . . . ?
C26 N20 C39 N3 86.6(2) . . . . ?
C28 N4 C12 N17 112.66(18) . . . . ?
C28 N4 C12 C10 2.9(2) . . . . ?
C28 N4 C12 C13 -120.65(19) . . . . ?
C28 N4 C21 N8 -95.3(2) . . . . ?
C28 N3 C10 N18 -109.10(19) . . . . ?
C28 N3 C10 C12 0.3(2) . . . . ?
C28 N3 C10 C5 124.34(18) . . . . ?
C28 N3 C39 N20 96.7(2) . . . . ?
C30 N14 C23 N19 107.3(2) . . . . ?
C30 N14 C15 N6 -118.55(18) . . . . ?
C30 N14 C15 C3 114.97(19) . . . . ?
C30 N14 C15 C9 -9.4(2) . . . . ?
C30 N11 C25 N17 -88.8(2) . . . . ?
C30 N11 C9 N8 105.01(19) . . . . ?
C30 N11 C9 C36 -128.10(19) . . . . ?
C30 N11 C9 C15 -4.4(2) . . . . ?
C32 N12 C18 N19 -114.17(18) . . . . ?
C32 N12 C18 C16 -4.8(2) . . . . ?
C32 N12 C18 C17 119.56(19) . . . . ?
C32 N12 C31 N6 102.4(2) . . . . ?
C32 N9 C16 N15 115.29(18) . . . . ?
C32 N9 C16 C18 5.5(2) . . . . ?
C32 N9 C16 C38 -118.47(18) . . . . ?
C32 N9 C19 N13 -100.5(2) . . . . ?
C34 N16 C11 O4 177.86(19) . . . . ?
C34 N16 C11 N13 -3.1(2) . . . . ?
C34 N16 C7 N5 87.0(2) . . . . ?
C34 N2 C8 O18 -177.93(18) . . . . ?
C34 N2 C8 N1 0.5(2) . . . . ?
C34 N2 C37 N7 -90.9(2) . . . . ?
C38 C16 C18 N12 121.26(17) . . . . ?
C38 C16 C18 N19 -121.51(17) . . . . ?
C38 C16 C18 C17 -0.7(2) . . . . ?
C5 C10 C12 N4 -123.89(17) . . . . ?
C5 C10 C12 N17 119.33(17) . . . . ?
C5 C10 C12 C13 -2.8(2) . . . . ?
C21 N4 C12 N17 -73.7(2) . . . . ?
C21 N4 C12 C10 176.55(16) . . . . ?
C21 N4 C12 C13 53.0(2) . . . . ?
C21 N4 C28 O8 2.2(3) . . . . ?
C21 N4 C28 N3 -176.79(16) . . . . ?
C21 N8 C6 O16 -0.4(3) . . . . ?
C21 N8 C6 N6 177.05(17) . . . . ?
C21 N8 C9 N11 72.7(2) . . . . ?
C21 N8 C9 C36 -54.3(2) . . . . ?
C21 N8 C9 C15 -177.57(17) . . . . ?
C11 N16 C34 N2 108.42(19) . . . . ?
C11 N16 C34 C20 -0.6(2) . . . . ?
C11 N16 C34 C2 -124.84(18) . . . . ?
C11 N16 C7 N5 -94.0(2) . . . . ?
C11 N13 C20 N1 -115.40(18) . . . . ?
C11 N13 C20 C34 -5.9(2) . . . . ?
C11 N13 C20 C35 118.14(19) . . . . ?
C11 N13 C19 N9 101.2(2) . . . . ?
C23 N14 C30 O14 -14.0(3) . . . . ?
C23 N14 C30 N11 166.09(17) . . . . ?
C23 N14 C15 N6 84.1(2) . . . . ?
C23 N14 C15 C3 -42.4(3) . . . . ?
C23 N14 C15 C9 -166.77(17) . . . . ?
C23 N19 C18 N12 -67.5(2) . . . . ?
C23 N19 C18 C16 -177.15(17) . . . . ?
C23 N19 C18 C17 59.2(2) . . . . ?
C23 N19 C27 O12 -3.4(3) . . . . ?
C23 N19 C27 N15 178.94(16) . . . . ?
C3 C15 C9 N8 128.01(17) . . . . ?
C3 C15 C9 N11 -114.55(18) . . . . ?
C3 C15 C9 C36 7.0(2) . . . . ?
C25 N11 C30 O14 -3.9(3) . . . . ?
C25 N11 C30 N14 176.02(17) . . . . ?
C25 N11 C9 N8 -72.1(2) . . . . ?
C25 N11 C9 C36 54.8(3) . . . . ?
C25 N11 C9 C15 178.50(17) . . . . ?
C25 N17 C12 N4 72.0(2) . . . . ?
C25 N17 C12 C10 -178.46(17) . . . . ?
C25 N17 C12 C13 -54.3(2) . . . . ?
C25 N17 C33 O20 1.3(3) . . . . ?
C25 N17 C33 N18 178.78(16) . . . . ?
C27 N15 C1 N1 93.1(2) . . . . ?
C27 N15 C16 N9 -107.43(19) . . . . ?
C27 N15 C16 C18 2.3(2) . . . . ?
C27 N15 C16 C38 126.11(18) . . . . ?
C27 N19 C18 N12 107.90(19) . . . . ?
C27 N19 C18 C16 -1.8(2) . . . . ?
C27 N19 C18 C17 -125.43(18) . . . . ?
C27 N19 C23 N14 -95.2(2) . . . . ?
C7 N16 C34 N2 -72.5(2) . . . . ?
C7 N16 C34 C20 178.52(17) . . . . ?
C7 N16 C34 C2 54.2(2) . . . . ?
C7 N16 C11 O4 -1.3(3) . . . . ?
C7 N16 C11 N13 177.80(17) . . . . ?
C7 N5 C22 O1 1.9(3) . . . . ?
C7 N5 C22 N20 -178.98(17) . . . . ?
C7 N5 C24 N7 73.9(2) . . . . ?
C7 N5 C24 C26 -176.80(17) . . . . ?
C7 N5 C24 C29 -53.0(2) . . . . ?
C29 C24 C26 N10 120.51(17) . . . . ?
C29 C24 C26 N20 -122.30(17) . . . . ?
C29 C24 C26 C40 -0.7(2) . . . . ?
C15 N6 C6 O16 173.6(2) . . . . ?
C15 N6 C6 N8 -3.9(2) . . . . ?
C15 N6 C31 N12 79.0(2) . . . . ?
C15 N14 C30 O14 -172.9(2) . . . . ?
C15 N14 C30 N11 7.2(2) . . . . ?
C15 N14 C23 N19 -96.5(2) . . . . ?
C31 N6 C6 O16 -11.3(3) . . . . ?
C31 N6 C6 N8 171.20(17) . . . . ?
C31 N6 C15 N14 -68.4(2) . . . . ?
C31 N6 C15 C3 58.8(2) . . . . ?
C31 N6 C15 C9 -177.19(17) . . . . ?
C31 N12 C18 N19 81.5(2) . . . . ?
C31 N12 C18 C16 -169.14(17) . . . . ?
C31 N12 C18 C17 -44.8(2) . . . . ?
C31 N12 C32 O6 -3.4(3) . . . . ?
C31 N12 C32 N9 173.87(16) . . . . ?
C33 N18 C4 N10 -98.3(2) . . . . ?
C33 N18 C10 N3 110.30(19) . . . . ?
C33 N18 C10 C12 0.7(2) . . . . ?
C33 N18 C10 C5 -122.68(18) . . . . ?
C33 N17 C12 N4 -107.71(19) . . . . ?
C33 N17 C12 C10 1.8(2) . . . . ?
C33 N17 C12 C13 125.96(18) . . . . ?
C33 N17 C25 N11 91.7(2) . . . . ?
C35 C20 C34 N16 -117.50(18) . . . . ?
C35 C20 C34 N2 126.02(18) . . . . ?
C35 C20 C34 C2 4.9(2) . . . . ?
C9 N8 C6 O16 -168.4(2) . . . . ?
C9 N8 C6 N6 9.1(2) . . . . ?
C9 N8 C21 N4 -90.3(2) . . . . ?
C9 N11 C30 O14 178.8(2) . . . . ?
C9 N11 C30 N14 -1.3(2) . . . . ?
C9 N11 C25 N17 88.1(2) . . . . ?
C37 N7 C14 O22 1.6(3) . . . . ?
C37 N7 C14 N10 -177.21(17) . . . . ?
C37 N7 C24 N5 -73.0(2) . . . . ?
C37 N7 C24 C26 177.41(17) . . . . ?
C37 N7 C24 C29 54.1(2) . . . . ?
C37 N2 C8 O18 -5.4(3) . . . . ?
C37 N2 C8 N1 173.04(17) . . . . ?
C37 N2 C34 N16 75.8(2) . . . . ?
C37 N2 C34 C20 -175.08(17) . . . . ?
C37 N2 C34 C2 -51.4(2) . . . . ?
C19 N13 C20 N1 72.9(2) . . . . ?
C19 N13 C20 C34 -177.64(17) . . . . ?
C19 N13 C20 C35 -53.6(2) . . . . ?
C19 N13 C11 O4 -3.0(3) . . . . ?
C19 N13 C11 N16 177.91(17) . . . . ?
C19 N9 C16 N15 -74.3(2) . . . . ?
C19 N9 C16 C18 175.92(17) . . . . ?
C19 N9 C16 C38 51.9(2) . . . . ?
C19 N9 C32 O6 -2.5(3) . . . . ?
C19 N9 C32 N12 -179.83(16) . . . . ?
C39 N20 C22 O1 -1.1(3) . . . . ?
C39 N20 C22 N5 179.82(17) . . . . ?
C39 N20 C26 N10 -74.1(2) . . . . ?
C39 N20 C26 C24 176.47(17) . . . . ?
C39 N20 C26 C40 52.7(3) . . . . ?
C39 N3 C10 N18 74.6(2) . . . . ?
C39 N3 C10 C12 -176.05(17) . . . . ?
C39 N3 C10 C5 -52.0(2) . . . . ?
C39 N3 C28 O8 -0.9(3) . . . . ?
C39 N3 C28 N4 178.04(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_exp_23079_auto
_database_code_depnum_ccdc_archive 'CCDC 2301985'
loop_
_audit_author_name
_audit_author_address
'shao tao'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2023-10-18 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(Cl4 Pd), C80 H100 Ca4 Cl4 N40 O20, Cl, 9.6[H2O], 9.6[H2O]'
_chemical_formula_sum            'C80 H138.40 Ca4 Cl21 N40 O39.20 Pd4'
_chemical_formula_weight         3618.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         CaPdCNOCl
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'
Ca Ca 0.2262 0.3064 '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'
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      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   11.7385(3)
_cell_length_b                   29.2807(8)
_cell_length_c                   18.3247(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6298.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27041
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.5440
_cell_measurement_theta_min      2.1600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3666
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41875
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.487
_diffrn_reflns_theta_min         1.780
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  55.00   0.50    0.26    --  -16.34  19.00 120.00  160
  2  ω    -91.00  17.00   0.50    0.26    --  -16.34 -73.00 144.00  216
  3  ω    -92.00  11.00   0.50    0.26    --  -16.34 -57.00 -30.00  206
  4  ω    -18.00  28.00   0.50    0.26    --  -16.34 -99.00  30.00   92
  5  ω     42.00  99.00   0.50    0.26    --   17.12-172.00 119.00  114
  6  ω     46.00 100.00   0.50    0.26    --   17.12 178.00  60.00  108
  7  ω     46.00 100.00   0.50    0.26    --   17.12 178.00 -90.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0346721000
_diffrn_orient_matrix_UB_12      0.0100052000
_diffrn_orient_matrix_UB_13      0.0273599000
_diffrn_orient_matrix_UB_21      -0.0485443000
_diffrn_orient_matrix_UB_22      0.0109516000
_diffrn_orient_matrix_UB_23      0.0149945000
_diffrn_orient_matrix_UB_31      -0.0096540000
_diffrn_orient_matrix_UB_32      -0.0191576000
_diffrn_orient_matrix_UB_33      0.0229004000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4589
_reflns_number_total             5104
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.492
_refine_diff_density_min         -4.067
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0830
_refine_ls_restrained_S_all      1.132
_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)+(0.0763P)²+155.7292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2276
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ca1-Cl6 \\sim Ca1A-Cl10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Ca1 \\sim Cl6 \\sim Ca1A \\sim Cl10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C1 \\sim C1 \\sim C4 \\sim C4 \\sim C4 \\sim C6 \\sim C6 \\sim C6
\\sim C6 \\sim C6 \\sim C8 \\sim C8 \\sim C8 \\sim C8 \\sim C8 \\sim C10 \\sim
C10 \\sim C10 \\sim C10 \\sim C10 \\sim C12 \\sim C12 \\sim C12 \\sim C14 \\sim
C14 \\sim C14 \\sim C14 \\sim C14 \\sim C16 \\sim C16 \\sim C16 \\sim C2 \\sim
C2 \\sim C2 \\sim C9 \\sim C9 \\sim C9 \\sim C5 \\sim C5 \\sim C5 \\sim C11
\\sim C11 \\sim C11 \\sim C3 \\sim C3 \\sim C3 \\sim C13 \\sim C13 \\sim C13
\\sim C7 \\sim C7 \\sim C7 \\sim C15 \\sim C15 \\sim C15: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
O1 \\sim O1 \\sim O1 \\sim O4 \\sim O4 \\sim O4 \\sim O4 \\sim O4 \\sim O6
\\sim O6 \\sim O6 \\sim O6 \\sim O6 \\sim Cl10 \\sim Cl10: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
Cl1 \\sim Cl1 \\sim Cl1 \\sim Cl1 \\sim Cl3 \\sim Cl3 \\sim Cl2 \\sim Cl2 \\sim
Cl2 \\sim Cl2 \\sim Cl6 \\sim Cl6 \\sim Cl6 \\sim Cl10 \\sim Cl10 \\sim Cl4
\\sim Cl4: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
Uanis(Cl10) \\sim Ueq, Uanis(Cl6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Ca1) = Uanis(Ca1A)
4. Others
 Sof(Ca1A)=0.5*(1-FVAR(2))
 Sof(Cl10)=0.25*(1-FVAR(2))
 Sof(Cl6)=0.25*FVAR(2)
 Sof(Ca1)=0.5*FVAR(2)
 Fixed Sof: Pd2(0.25) H1A(0.5) H1B(0.5) H1C(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
 H11A(0.5) H11B(0.5) H11C(0.5) H13A(0.5) H13B(0.5) H13C(0.5) H7A(0.5) H7B(0.5)
 H7C(0.5) Cl4(0.125)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C14(H14A,H14B), C5(H5A,H5B)
5.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.000000 0.60542(2) 0.750000 0.01351(17) Uani 1 4 d S T P . .
Pd2 Pd 0.500000 0.50770(9) 1.00799(18) 0.0399(5) Uani 0.5 2 d S T P . .
Cl1 Cl 0.14112(12) 0.60685(5) 0.83814(7) 0.0236(3) Uani 1 1 d . . . . .
Cl3 Cl 0.000000 0.30136(10) 0.750000 0.0348(7) Uani 1 4 d S T P . .
Ca1 Ca 0.2453(3) 0.29958(9) 0.750000 0.0359(6) Uani 0.803(6) 2 d DS TU P A 1
Cl2 Cl 0.3621(2) 0.55692(12) 1.01351(17) 0.0814(9) Uani 1 1 d . . . . .
O1 O 0.2502(4) 0.21522(16) 0.750000 0.0154(9) Uani 1 2 d S TU P . .
O4 O 0.2495(3) 0.27413(12) 0.6158(2) 0.0192(7) Uani 1 1 d . U . . .
O6 O 0.2499(4) 0.36907(13) 0.6672(2) 0.0222(7) Uani 1 1 d . U . . .
N1 N 0.1040(3) 0.29828(12) 0.5404(2) 0.0120(7) Uani 1 1 d . . . . .
N4 N 0.1042(3) 0.22618(13) 0.5794(2) 0.0118(7) Uani 1 1 d . . . . .
N5 N 0.1037(3) 0.17890(13) 0.6894(2) 0.0106(6) Uani 1 1 d . . . . .
N3 N 0.1034(4) 0.37738(13) 0.5839(2) 0.0155(7) Uani 1 1 d . . . . .
N2 N 0.1036(4) 0.42053(13) 0.6834(2) 0.0174(8) Uani 1 1 d . . . . .
C1 C 0.000000 0.1057(2) 0.6706(4) 0.0179(12) Uani 1 2 d S TU P . .
H1A H -0.070392 0.089576 0.683320 0.027 Uiso 0.5 1 calc R U P A -1
H1B H 0.004695 0.109175 0.617497 0.027 Uiso 0.5 1 calc R U P A -1
H1C H 0.065697 0.088175 0.688024 0.027 Uiso 0.5 1 calc R U P A -1
C4 C 0.1600(5) 0.1934(2) 0.750000 0.0115(10) Uani 1 2 d S TU P A .
C6 C 0.1596(4) 0.26722(15) 0.5827(2) 0.0134(7) Uani 1 1 d . U . . .
C8 C 0.1489(4) 0.18651(15) 0.6167(2) 0.0125(7) Uani 1 1 d . U . . .
H8A H 0.232693 0.189645 0.620278 0.015 Uiso 1 1 calc R U . . .
H8B H 0.132859 0.159158 0.586663 0.015 Uiso 1 1 calc R U . . .
C10 C 0.1601(5) 0.38699(15) 0.6471(2) 0.0171(8) Uani 1 1 d . U . . .
C12 C 0.000000 0.2859(2) 0.4244(3) 0.0137(11) Uani 1 2 d S TU P . .
H12A H -0.070646 0.273302 0.404220 0.021 Uiso 0.5 1 calc R U P B -1
H12B H 0.005265 0.318413 0.412375 0.021 Uiso 0.5 1 calc R U P B -1
H12C H 0.065381 0.269670 0.403564 0.021 Uiso 0.5 1 calc R U P B -1
C14 C 0.1467(4) 0.34449(15) 0.5315(2) 0.0146(8) Uani 1 1 d . U . . .
H14A H 0.230841 0.343797 0.535271 0.017 Uiso 1 1 calc R U . . .
H14B H 0.127185 0.355178 0.481841 0.017 Uiso 1 1 calc R U . . .
C16 C 0.000000 0.2800(2) 0.5070(3) 0.0107(10) Uani 1 2 d S TU P . .
C2 C 0.000000 0.1531(2) 0.7066(3) 0.0105(10) Uani 1 2 d S TU P A .
C9 C 0.000000 0.4045(2) 0.5751(4) 0.0169(11) Uani 1 2 d S TU P . .
C5 C 0.1492(8) 0.4403(2) 0.750000 0.0216(13) Uani 1 2 d S TU P . .
H5A H 0.232996 0.436353 0.750000 0.026 Uiso 1 2 calc R U P . .
H5B H 0.133158 0.473446 0.749999 0.026 Uiso 1 2 calc R U P . .
C11 C 0.000000 0.1921(2) 0.4751(3) 0.0148(11) Uani 1 2 d S TU P . .
H11A H -0.070666 0.194395 0.446870 0.022 Uiso 0.5 1 calc R U P C -1
H11B H 0.065356 0.197058 0.442795 0.022 Uiso 0.5 1 calc R U P C -1
H11C H 0.005310 0.161618 0.497022 0.022 Uiso 0.5 1 calc R U P C -1
C3 C 0.000000 0.2282(2) 0.5355(3) 0.0114(10) Uani 1 2 d S TU P . .
C13 C 0.000000 0.4306(2) 0.5038(4) 0.0196(13) Uani 1 2 d S TU P . .
H13A H -0.070452 0.448379 0.499753 0.029 Uiso 0.5 1 calc R U P D -1
H13B H 0.065623 0.451274 0.502456 0.029 Uiso 0.5 1 calc R U P D -1
H13C H 0.004829 0.409039 0.463012 0.029 Uiso 0.5 1 calc R U P D -1
C7 C 0.000000 0.4873(2) 0.6331(4) 0.0308(17) Uani 1 2 d S TU P . .
H7A H -0.070539 0.496088 0.608198 0.046 Uiso 0.5 1 calc R U P E -1
H7B H 0.005024 0.503259 0.679980 0.046 Uiso 0.5 1 calc R U P E -1
H7C H 0.065515 0.495538 0.602693 0.046 Uiso 0.5 1 calc R U P E -1
C15 C 0.000000 0.4354(2) 0.6463(4) 0.0193(12) Uani 1 2 d S TU P . .
Cl6 Cl 0.4398(9) 0.3095(5) 0.750000 0.091(3) Uani 0.401(3) 2 d DS TU P A 1
Ca1A Ca 0.3084(11) 0.2979(4) 0.750000 0.0359(6) Uani 0.197(6) 2 d DS TU P A 2
Cl10 Cl 0.500000 0.2769(9) 0.750000 0.063(3) Uani 0.197(6) 4 d DS TU P A 2
Cl4 Cl 0.500000 0.2202(3) 0.750000 0.0475(16) Uani 0.5 4 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3139(13) . ?
Pd1 Cl1 2.3140(13) 3_556 ?
Pd1 Cl1 2.3140(13) 10_557 ?
Pd1 Cl1 2.3140(13) 12 ?
Pd2 Pd2 0.538(3) 9_667 ?
Pd2 Cl2 2.169(4) 12_655 ?
Pd2 Cl2 2.521(4) 9_667 ?
Pd2 Cl2 2.521(4) 4_567 ?
Pd2 Cl2 2.169(4) . ?
Cl3 Ca1 2.880(3) 3_556 ?
Cl3 Ca1 2.880(3) . ?
Ca1 O1 2.471(5) . ?
Ca1 O4 2.569(4) . ?
Ca1 O4 2.569(4) 10_557 ?
Ca1 O6 2.539(4) . ?
Ca1 O6 2.539(4) 10_557 ?
Ca1 Cl6 2.301(12) . ?
O1 C4 1.236(8) . ?
O1 Ca1A 2.515(12) . ?
O4 C6 1.234(6) . ?
O4 Ca1A 2.647(6) . ?
O6 C10 1.233(7) . ?
O6 Ca1A 2.668(10) . ?
N1 C6 1.361(6) . ?
N1 C14 1.452(5) . ?
N1 C16 1.467(5) . ?
N4 C6 1.368(6) . ?
N4 C8 1.447(5) . ?
N4 C3 1.465(5) . ?
N5 C4 1.360(5) . ?
N5 C8 1.451(5) . ?
N5 C2 1.467(5) . ?
N3 C10 1.366(6) . ?
N3 C14 1.451(6) . ?
N3 C9 1.460(5) . ?
N2 C10 1.359(6) . ?
N2 C5 1.452(5) . ?
N2 C15 1.460(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.536(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C16 1.522(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C3 1.604(9) . ?
C2 C2 1.590(12) 10_557 ?
C9 C13 1.514(9) . ?
C9 C15 1.588(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C3 1.531(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C15 1.538(9) . ?
Ca1A Cl10 2.331(14) 3_656 ?
Ca1A Cl10 2.331(14) 12_655 ?
Ca1A Cl10 2.331(14) . ?
Ca1A Cl10 2.331(14) 10_557 ?
Cl10 Cl10 0.00(5) 3_656 ?
Cl10 Cl10 0.00(5) 10_557 ?
Cl10 Cl10 0.00(5) 12_655 ?
Cl10 Cl4 1.66(3) 12_655 ?
Cl10 Cl4 1.66(3) 3_656 ?
Cl10 Cl4 1.66(3) 10_557 ?
Cl4 Cl4 0.000(17) 3_656 ?
Cl4 Cl4 0.000(17) 12_655 ?
Cl4 Cl4 0.000(17) 10_557 ?

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
Cl1 Pd1 Cl1 177.93(7) . 3_556 ?
Cl1 Pd1 Cl1 91.43(7) 3_556 10_557 ?
Cl1 Pd1 Cl1 91.43(7) . 12 ?
Cl1 Pd1 Cl1 177.93(7) 12 10_557 ?
Cl1 Pd1 Cl1 88.53(7) . 10_557 ?
Cl1 Pd1 Cl1 88.53(7) 3_556 12 ?
Pd2 Pd2 Cl2 125.6(4) 9_667 . ?
Pd2 Pd2 Cl2 44.4(3) 9_667 4_567 ?
Pd2 Pd2 Cl2 125.6(4) 9_667 12_655 ?
Pd2 Pd2 Cl2 44.4(3) 9_667 9_667 ?
Cl2 Pd2 Cl2 91.55(17) . 4_567 ?
Cl2 Pd2 Cl2 91.55(17) 12_655 9_667 ?
Cl2 Pd2 Cl2 96.5(2) . 12_655 ?
Cl2 Pd2 Cl2 170.01(8) . 9_667 ?
Cl2 Pd2 Cl2 170.01(8) 12_655 4_567 ?
Cl2 Pd2 Cl2 79.88(17) 4_567 9_667 ?
Ca1 Cl3 Ca1 177.93(16) . 3_556 ?
O1 Ca1 Cl3 92.37(16) . . ?
O1 Ca1 O4 73.12(10) . 10_557 ?
O1 Ca1 O4 73.11(10) . . ?
O1 Ca1 O6 143.20(9) . . ?
O1 Ca1 O6 143.20(9) . 10_557 ?
O4 Ca1 Cl3 91.39(11) 10_557 . ?
O4 Ca1 Cl3 91.39(11) . . ?
O4 Ca1 O4 146.20(19) . 10_557 ?
O6 Ca1 Cl3 90.37(14) . . ?
O6 Ca1 Cl3 90.37(14) 10_557 . ?
O6 Ca1 O4 143.51(15) 10_557 . ?
O6 Ca1 O4 70.14(11) . . ?
O6 Ca1 O4 143.51(15) . 10_557 ?
O6 Ca1 O4 70.14(11) 10_557 10_557 ?
O6 Ca1 O6 73.40(18) . 10_557 ?
Cl6 Ca1 Cl3 171.7(4) . . ?
Cl6 Ca1 O1 96.0(4) . . ?
Cl6 Ca1 O4 91.03(15) . 10_557 ?
Cl6 Ca1 O4 91.03(15) . . ?
Cl6 Ca1 O6 83.0(3) . . ?
Cl6 Ca1 O6 83.0(3) . 10_557 ?
Pd2 Cl2 Pd2 9.99(8) . 9_667 ?
C4 O1 Ca1 119.7(4) . . ?
C4 O1 Ca1A 136.8(5) . . ?
C6 O4 Ca1 120.2(3) . . ?
C6 O4 Ca1A 136.4(4) . . ?
C10 O6 Ca1 120.1(3) . . ?
C10 O6 Ca1A 136.2(4) . . ?
C6 N1 C14 121.4(4) . . ?
C6 N1 C16 113.2(4) . . ?
C14 N1 C16 125.4(4) . . ?
C6 N4 C8 120.8(4) . . ?
C6 N4 C3 112.7(4) . . ?
C8 N4 C3 126.6(4) . . ?
C4 N5 C8 121.6(4) . . ?
C4 N5 C2 112.9(4) . . ?
C8 N5 C2 125.4(4) . . ?
C10 N3 C14 121.8(4) . . ?
C10 N3 C9 112.7(4) . . ?
C14 N3 C9 125.4(4) . . ?
C10 N2 C5 121.2(5) . . ?
C10 N2 C15 113.3(4) . . ?
C5 N2 C15 125.4(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C4 N5 125.3(3) . 10_557 ?
O1 C4 N5 125.3(3) . . ?
N5 C4 N5 109.4(5) . 10_557 ?
O4 C6 N1 125.5(4) . . ?
O4 C6 N4 124.9(4) . . ?
N1 C6 N4 109.5(4) . . ?
N4 C8 N5 115.2(4) . . ?
N4 C8 H8A 108.5 . . ?
N4 C8 H8B 108.5 . . ?
N5 C8 H8A 108.5 . . ?
N5 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
O6 C10 N3 125.6(5) . . ?
O6 C10 N2 125.4(4) . . ?
N2 C10 N3 109.0(4) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C12 H12A 109.5 . . ?
C16 C12 H12B 109.5 . . ?
C16 C12 H12C 109.5 . . ?
N1 C14 H14A 108.5 . . ?
N1 C14 H14B 108.5 . . ?
N3 C14 N1 115.0(4) . . ?
N3 C14 H14A 108.5 . . ?
N3 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N1 C16 N1 112.7(5) . 12 ?
N1 C16 C12 112.0(3) 12 . ?
N1 C16 C12 112.0(3) . . ?
N1 C16 C3 102.0(3) . . ?
N1 C16 C3 102.0(3) 12 . ?
C12 C16 C3 115.5(5) . . ?
N5 C2 N5 112.1(5) . 12 ?
N5 C2 C1 111.9(3) . . ?
N5 C2 C1 111.9(3) 12 . ?
N5 C2 C2 102.4(3) . 10_557 ?
N5 C2 C2 102.4(3) 12 10_557 ?
C1 C2 C2 115.4(3) . 10_557 ?
N3 C9 N3 112.5(5) . 12 ?
N3 C9 C13 111.7(3) . . ?
N3 C9 C13 111.7(3) 12 . ?
N3 C9 C15 102.7(4) . . ?
N3 C9 C15 102.7(4) 12 . ?
C13 C9 C15 115.0(5) . . ?
N2 C5 N2 114.3(6) 10_557 . ?
N2 C5 H5A 108.7 10_557 . ?
N2 C5 H5A 108.7 . . ?
N2 C5 H5B 108.7 10_557 . ?
N2 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
N4 C3 N4 113.2(5) . 12 ?
N4 C3 C16 102.6(3) . . ?
N4 C3 C16 102.6(3) 12 . ?
N4 C3 C11 111.6(3) . . ?
N4 C3 C11 111.6(3) 12 . ?
C11 C3 C16 114.7(5) . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C7 H7A 109.5 . . ?
C15 C7 H7B 109.5 . . ?
C15 C7 H7C 109.5 . . ?
N2 C15 N2 112.9(5) . 12 ?
N2 C15 C9 102.3(4) 12 . ?
N2 C15 C9 102.3(4) . . ?
N2 C15 C7 111.6(3) . . ?
N2 C15 C7 111.6(3) 12 . ?
C7 C15 C9 115.7(5) . . ?
O1 Ca1A O4 71.1(2) . . ?
O1 Ca1A O4 71.1(2) . 10_557 ?
O1 Ca1A O6 133.0(4) . . ?
O1 Ca1A O6 133.0(4) . 10_557 ?
O4 Ca1A O4 136.5(5) . 10_557 ?
O4 Ca1A O6 67.04(17) 10_557 10_557 ?
O4 Ca1A O6 67.04(17) . . ?
O4 Ca1A O6 131.8(4) . 10_557 ?
O4 Ca1A O6 131.8(4) 10_557 . ?
O6 Ca1A O6 69.3(3) . 10_557 ?
Cl10 Ca1A O1 90.5(7) . . ?
Cl10 Ca1A O1 90.5(7) 10_557 . ?
Cl10 Ca1A O1 90.5(7) 12_655 . ?
Cl10 Ca1A O1 90.5(7) 3_656 . ?
Cl10 Ca1A O4 100.5(3) 12_655 . ?
Cl10 Ca1A O4 100.5(3) . . ?
Cl10 Ca1A O4 100.5(3) 3_656 . ?
Cl10 Ca1A O4 100.5(3) 10_557 . ?
Cl10 Ca1A O6 117.0(7) 3_656 . ?
Cl10 Ca1A O6 117.0(7) 10_557 . ?
Cl10 Ca1A O6 117.0(7) 12_655 . ?
Cl10 Ca1A O6 117.0(7) . . ?
Cl10 Ca1A Cl10 0.0(13) 12_655 . ?
Cl10 Ca1A Cl10 0.0(13) 3_656 . ?
Cl10 Ca1A Cl10 0.0(13) 10_557 . ?
Ca1A Cl10 Ca1A 149.5(14) 3_656 . ?
Cl10 Cl10 Ca1A 0(10) 10_557 3_656 ?
Cl10 Cl10 Ca1A 0(10) 12_655 . ?
Cl10 Cl10 Ca1A 0(10) 10_557 . ?
Cl10 Cl10 Ca1A 0(10) 3_656 . ?
Cl10 Cl10 Ca1A 0(10) 3_656 3_656 ?
Cl10 Cl10 Ca1A 0(10) 12_655 3_656 ?
Cl4 Cl10 Ca1A 105.3(7) 3_656 3_656 ?
Cl4 Cl10 Ca1A 105.3(7) 10_557 . ?
Cl4 Cl10 Ca1A 105.3(7) 12_655 . ?
Cl4 Cl10 Ca1A 105.3(7) 12_655 3_656 ?
Cl4 Cl10 Ca1A 105.3(7) 3_656 . ?
Cl4 Cl10 Ca1A 105.3(7) 10_557 3_656 ?
Cl4 Cl10 Cl4 0.000(1) 12_655 3_656 ?
Cl4 Cl10 Cl4 0.000(1) 12_655 10_557 ?
Cl4 Cl10 Cl4 0.000(1) 3_656 10_557 ?
Cl4 Cl4 Ca1A 0(10) 3_656 3_656 ?
Cl4 Cl4 Ca1A 0(10) 12_655 3_656 ?
Cl4 Cl4 Ca1A 0(10) 10_557 3_656 ?
Cl4 Cl4 Cl4 0(10) 3_656 12_655 ?
Cl4 Cl4 Cl4 0(10) 3_656 10_557 ?
Cl4 Cl4 Cl4 0(10) 12_655 10_557 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O1 C4 N5 91.2(6) . . . . ?
Ca1 O1 C4 N5 -91.2(6) . . . 10_557 ?
Ca1 O4 C6 N1 94.0(5) . . . . ?
Ca1 O4 C6 N4 -90.1(5) . . . . ?
Ca1 O6 C10 N3 -93.3(5) . . . . ?
Ca1 O6 C10 N2 88.9(5) . . . . ?
N1 C16 C3 N4 -117.1(4) 12 . . . ?
N1 C16 C3 N4 -0.5(5) . . . . ?
N1 C16 C3 N4 0.5(5) 12 . . 12 ?
N1 C16 C3 N4 117.1(4) . . . 12 ?
N1 C16 C3 C11 -121.7(3) . . . . ?
N1 C16 C3 C11 121.7(3) 12 . . . ?
N3 C9 C15 N2 0.0(5) 12 . . 12 ?
N3 C9 C15 N2 -117.0(4) . . . 12 ?
N3 C9 C15 N2 0.0(5) . . . . ?
N3 C9 C15 N2 117.0(4) 12 . . . ?
N3 C9 C15 C7 -121.5(3) 12 . . . ?
N3 C9 C15 C7 121.5(3) . . . . ?
C4 N5 C8 N4 -96.6(5) . . . . ?
C4 N5 C2 N5 108.5(5) . . . 12 ?
C4 N5 C2 C1 -124.8(5) . . . . ?
C4 N5 C2 C2 -0.6(4) . . . 10_557 ?
C6 N1 C14 N3 -91.1(5) . . . . ?
C6 N1 C16 N1 107.4(5) . . . 12 ?
C6 N1 C16 C12 -125.3(5) . . . . ?
C6 N1 C16 C3 -1.3(5) . . . . ?
C6 N4 C8 N5 93.7(5) . . . . ?
C6 N4 C3 N4 -107.7(5) . . . 12 ?
C6 N4 C3 C16 2.1(5) . . . . ?
C6 N4 C3 C11 125.5(5) . . . . ?
C8 N4 C6 O4 0.5(7) . . . . ?
C8 N4 C6 N1 177.0(4) . . . . ?
C8 N4 C3 N4 72.3(6) . . . 12 ?
C8 N4 C3 C16 -177.9(4) . . . . ?
C8 N4 C3 C11 -54.6(6) . . . . ?
C8 N5 C4 O1 2.5(8) . . . . ?
C8 N5 C4 N5 -175.4(3) . . . 10_557 ?
C8 N5 C2 N5 -75.3(6) . . . 12 ?
C8 N5 C2 C1 51.4(6) . . . . ?
C8 N5 C2 C2 175.6(3) . . . 10_557 ?
C10 N3 C14 N1 93.1(5) . . . . ?
C10 N3 C9 N3 -108.9(5) . . . 12 ?
C10 N3 C9 C13 124.5(5) . . . . ?
C10 N3 C9 C15 0.8(5) . . . . ?
C10 N2 C5 N2 -96.6(7) . . . 10_557 ?
C10 N2 C15 N2 108.3(5) . . . 12 ?
C10 N2 C15 C9 -0.9(5) . . . . ?
C10 N2 C15 C7 -125.1(5) . . . . ?
C12 C16 C3 N4 -121.2(3) . . . 12 ?
C12 C16 C3 N4 121.2(3) . . . . ?
C12 C16 C3 C11 0.000(1) . . . . ?
C14 N1 C6 O4 -1.2(7) . . . . ?
C14 N1 C6 N4 -177.6(4) . . . . ?
C14 N1 C16 N1 -72.3(6) . . . 12 ?
C14 N1 C16 C12 55.0(6) . . . . ?
C14 N1 C16 C3 179.1(4) . . . . ?
C14 N3 C10 O6 -1.4(7) . . . . ?
C14 N3 C10 N2 176.7(4) . . . . ?
C14 N3 C9 N3 73.1(7) . . . 12 ?
C14 N3 C9 C13 -53.5(6) . . . . ?
C14 N3 C9 C15 -177.2(4) . . . . ?
C16 N1 C6 O4 179.1(4) . . . . ?
C16 N1 C6 N4 2.7(5) . . . . ?
C16 N1 C14 N3 88.5(5) . . . . ?
C2 N5 C4 O1 178.9(5) . . . . ?
C2 N5 C4 N5 1.0(7) . . . 10_557 ?
C2 N5 C8 N4 87.5(5) . . . . ?
C9 N3 C10 O6 -179.5(5) . . . . ?
C9 N3 C10 N2 -1.4(5) . . . . ?
C9 N3 C14 N1 -89.0(5) . . . . ?
C5 N2 C10 O6 3.0(7) . . . . ?
C5 N2 C10 N3 -175.2(4) . . . . ?
C5 N2 C15 N2 -75.3(7) . . . 12 ?
C5 N2 C15 C9 175.6(5) . . . . ?
C5 N2 C15 C7 51.3(7) . . . . ?
C3 N4 C6 O4 -179.5(4) . . . . ?
C3 N4 C6 N1 -3.1(5) . . . . ?
C3 N4 C8 N5 -86.2(5) . . . . ?
C13 C9 C15 N2 -121.5(3) . . . . ?
C13 C9 C15 N2 121.5(3) . . . 12 ?
C13 C9 C15 C7 0.000(3) . . . . ?
C15 N2 C10 O6 179.6(5) . . . . ?
C15 N2 C10 N3 1.4(6) . . . . ?
C15 N2 C5 N2 87.2(7) . . . 10_557 ?
Ca1A O1 C4 N5 91.2(6) . . . . ?
Ca1A O1 C4 N5 -91.2(6) . . . 10_557 ?
Ca1A O4 C6 N1 95.9(6) . . . . ?
Ca1A O4 C6 N4 -88.2(7) . . . . ?
Ca1A O6 C10 N3 -92.7(6) . . . . ?
Ca1A O6 C10 N2 89.4(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 378 electrons were 
found in a volume of 758Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
9.6[H2O], 9.6[H2O] per Asymmetric Unit 
which account for 384 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.023 0.250 189 94 '9.6 H2O'
2 0.000 -0.024 0.750 190 95 '9.6 H2O'
3 0.500 0.523 0.250 189 94 '9.6 H2O'
4 0.500 0.476 0.750 190 95 '9.6 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.583
_oxdiff_exptl_absorpt_empirical_full_min 0.581
####################################################################### 
# 
# 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_mo_cdpdcb5_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2301986'
loop_
_audit_author_name
_audit_author_address
'shao tao'
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2023-10-18 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_audit_creation_date             2023-08-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H56 Cd Cl N20 O13, Cl4 Pd, 15[H2O]'
_chemical_formula_sum            'C40 H86 Cd Cl5 N20 O28 Pd'
_chemical_formula_weight         1690.59
_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'
Cd Cd -0.8075 1.2024 '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'
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      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, z+1/2'
'-x, -y, -z'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'
'x, y, -z-1/2'

_cell_length_a                   11.7207(4)
_cell_length_b                   28.2643(9)
_cell_length_c                   18.5145(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6133.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    150.04
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3475
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37509
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_temperature      150.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source, EosS2'
_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                5175
_reflns_number_total             5582
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.9068
_refine_diff_density_min         -0.5883
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5582
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0883P)²+55.2022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H00B_$1-O007
 2.031 with sigma of 0.02
3. Others
 Fixed Sof: H00A(0.5) H00B(0.5)
4.a Rotating group:
 O00(H00A,H00B), O1(H1A,H1B)
4.b Secondary CH2 refined with riding coordinates:
 C00Z(H00C,H00D), C00Y(H00E,H00F), C01E(H01G,H01H), C011(H01I,H01J), C013(H01K,
 H01L), C018(H01P,H01Q)
4.c Idealised Me refined as rotating group:
 C00W(H00G,H00H,H00I), C01D(H01A,H01B,H01C), C01C(H01D,H01E,H01F), C015(H01M,
 H01N,H01O), C019(H01R,H01S,H01T)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cd Cd 0.37821(4) 0.63959(2) 0.250000 0.01611(18) Uani 1 2 d S T P . .
Pd02 Pd -0.24452(6) 0.250000 0.000000 0.0304(2) Uani 1 2 d S T P . .
Cl3 Cl -0.38202(13) 0.19272(5) 0.01779(8) 0.0272(3) Uani 1 1 d . . . . .
Cl Cl 0.3605(2) 0.72898(8) 0.250000 0.0325(5) Uani 1 2 d S T P . .
Cl2 Cl -0.10628(16) 0.19208(7) 0.01103(16) 0.0623(7) Uani 1 1 d . . . . .
O006 O 0.5233(3) 0.63559(13) 0.33212(19) 0.0160(8) Uani 1 1 d . . . . .
O007 O 0.4962(3) 0.52811(12) 0.38009(19) 0.0139(7) Uani 1 1 d D . . . .
O008 O 1.0033(3) 0.50872(12) 0.3908(2) 0.0166(8) Uani 1 1 d . . . . .
O00 O 0.3853(5) 0.55849(19) 0.250000 0.0232(12) Uani 1 2 d S T P . .
H00A H 0.344967 0.543662 0.210080 0.035 Uiso 0.5 1 d R U P A -1
H00B H 0.446237 0.544962 0.222349 0.035 Uiso 0.5 1 d R U P A -1
O00B O 0.4761(4) 0.46133(18) 0.250000 0.0155(11) Uani 1 2 d S T P . .
O00A O 1.0340(3) 0.60820(12) 0.34089(19) 0.0146(7) Uani 1 1 d . . . . .
O00D O 0.9892(4) 0.4439(2) 0.250000 0.0193(11) Uani 1 2 d S T P . .
N00C N 0.6754(3) 0.62929(15) 0.4087(2) 0.0119(8) Uani 1 1 d . . . . .
N00E N 0.8831(3) 0.62189(15) 0.4175(2) 0.0116(8) Uani 1 1 d . . . . .
N00F N 0.6896(3) 0.67845(14) 0.3158(2) 0.0110(8) Uani 1 1 d . . . . .
N00H N 0.6495(3) 0.54901(14) 0.4515(2) 0.0114(8) Uani 1 1 d . . . . .
O1 O 0.2616(3) 0.63484(15) 0.1535(2) 0.0250(9) Uani 1 1 d . . . . .
H1A H 0.193755 0.625294 0.167286 0.037 Uiso 1 1 d R U . . .
H1B H 0.285280 0.612400 0.124447 0.037 Uiso 1 1 d R U . . .
N00J N 0.8381(4) 0.46738(14) 0.4156(2) 0.0122(8) Uani 1 1 d . . . . .
C00Z C 0.6553(6) 0.7026(2) 0.250000 0.0110(13) Uani 1 2 d S T P . .
H00C H 0.688711 0.734753 0.250001 0.013 Uiso 1 2 calc R U P . .
H00D H 0.571243 0.706028 0.250000 0.013 Uiso 1 2 calc R U P . .
C00Y C 0.6174(4) 0.59785(17) 0.4590(3) 0.0116(10) Uani 1 1 d . . . . .
H00E H 0.634301 0.608251 0.508946 0.014 Uiso 1 1 calc R U . . .
H00F H 0.534004 0.600668 0.451583 0.014 Uiso 1 1 calc R U . . .
C00X C 0.5663(6) 0.4395(2) 0.250000 0.0126(14) Uani 1 2 d S T P . .
C00W C 0.7324(4) 0.43609(18) 0.5205(3) 0.0143(10) Uani 1 1 d . . . . .
H00G H 0.727909 0.404370 0.499292 0.021 Uiso 1 1 calc R U . . .
H00H H 0.665309 0.441654 0.550879 0.021 Uiso 1 1 calc R U . . .
H00I H 0.801640 0.438591 0.549922 0.021 Uiso 1 1 calc R U . . .
N00K N 0.8558(3) 0.54063(14) 0.4577(2) 0.0115(8) Uani 1 1 d . . . . .
N00M N 0.6239(3) 0.42467(15) 0.3097(2) 0.0121(8) Uani 1 1 d . . . . .
N00L N 0.8300(3) 0.41665(15) 0.3098(2) 0.0126(8) Uani 1 1 d . . . . .
N00N N 0.8939(3) 0.66284(14) 0.3156(2) 0.0107(8) Uani 1 1 d . . . . .
N00O N 0.6304(4) 0.47370(15) 0.4183(2) 0.0133(9) Uani 1 1 d . . . . .
C00Q C 0.6204(4) 0.64672(16) 0.3498(3) 0.0106(10) Uani 1 1 d . . . . .
C00T C 0.9450(4) 0.62877(16) 0.3565(3) 0.0102(9) Uani 1 1 d . . . . .
C00U C 0.7980(4) 0.68564(16) 0.3529(3) 0.0097(9) Uani 1 1 d . . . . .
C01D C 0.7409(4) 0.53288(18) 0.5684(3) 0.0136(10) Uani 1 1 d . . . . .
H01A H 0.741520 0.566773 0.579587 0.020 Uiso 1 1 calc R U . . .
H01B H 0.806943 0.517643 0.591013 0.020 Uiso 1 1 calc R U . . .
H01C H 0.670568 0.518646 0.587057 0.020 Uiso 1 1 calc R U . . .
C01C C 0.8209(5) 0.73746(17) 0.3670(3) 0.0177(11) Uani 1 1 d . . . . .
H01D H 0.830003 0.754098 0.320944 0.027 Uiso 1 1 calc R U . . .
H01E H 0.890951 0.740718 0.395546 0.027 Uiso 1 1 calc R U . . .
H01F H 0.756780 0.751153 0.393762 0.027 Uiso 1 1 calc R U . . .
C01B C 0.9084(4) 0.50596(17) 0.4182(3) 0.0121(10) Uani 1 1 d . . . . .
C01A C 0.5839(4) 0.51791(17) 0.4121(3) 0.0098(9) Uani 1 1 d . . . . .
C01E C 0.9471(6) 0.6803(2) 0.250000 0.0115(14) Uani 1 2 d S T P . .
H01G H 1.028504 0.671003 0.250001 0.014 Uiso 1 2 calc R U P . .
H01H H 0.943742 0.715326 0.249999 0.014 Uiso 1 2 calc R U P . .
C010 C 0.7464(4) 0.52610(17) 0.4877(3) 0.0108(10) Uani 1 1 d . . . . .
C011 C 0.9118(4) 0.58595(17) 0.4702(3) 0.0115(10) Uani 1 1 d . . . . .
H01I H 0.890463 0.597551 0.518818 0.014 Uiso 1 1 calc R U . . .
H01J H 0.995391 0.581068 0.469755 0.014 Uiso 1 1 calc R U . . .
C012 C 0.7215(4) 0.39440(16) 0.2930(3) 0.0109(10) Uani 1 1 d . . . . .
C013 C 0.8756(4) 0.42353(18) 0.3816(3) 0.0132(10) Uani 1 1 d . . . . .
H01K H 0.959968 0.423503 0.378927 0.016 Uiso 1 1 calc R U . . .
H01L H 0.852266 0.396561 0.412351 0.016 Uiso 1 1 calc R U . . .
C014 C 0.7841(4) 0.65346(16) 0.4224(3) 0.0094(9) Uani 1 1 d . . . . .
C015 C 0.7814(5) 0.68039(18) 0.4931(3) 0.0148(10) Uani 1 1 d . . . . .
H01M H 0.713843 0.700813 0.494402 0.022 Uiso 1 1 calc R U . . .
H01N H 0.850282 0.699833 0.497354 0.022 Uiso 1 1 calc R U . . .
H01O H 0.778266 0.657929 0.533416 0.022 Uiso 1 1 calc R U . . .
C016 C 0.7362(4) 0.47265(17) 0.4607(3) 0.0117(10) Uani 1 1 d . . . . .
C017 C 0.8929(6) 0.4275(2) 0.250000 0.0131(14) Uani 1 2 d S T P . .
C018 C 0.5792(4) 0.43336(17) 0.3814(3) 0.0125(10) Uani 1 1 d . . . . .
H01P H 0.591385 0.404699 0.411201 0.015 Uiso 1 1 calc R U . . .
H01Q H 0.495933 0.438619 0.377822 0.015 Uiso 1 1 calc R U . . .
C019 C 0.7093(5) 0.34631(17) 0.3285(3) 0.0181(11) Uani 1 1 d . . . . .
H01R H 0.635358 0.332541 0.315498 0.027 Uiso 1 1 calc R U . . .
H01S H 0.714016 0.349840 0.381029 0.027 Uiso 1 1 calc R U . . .
H01T H 0.770698 0.325469 0.311750 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd Cl 2.535(2) . ?
Cd O006 2.284(3) 8_556 ?
Cd O006 2.284(3) . ?
Cd O00 2.294(6) . ?
Cd O1 2.253(4) . ?
Cd O1 2.253(4) 8_556 ?
Pd02 Cl3 2.3081(15) 2 ?
Pd02 Cl3 2.3081(15) . ?
Pd02 Cl2 2.3122(19) . ?
Pd02 Cl2 2.3123(19) 2 ?
O006 C00Q 1.225(6) . ?
O007 C01A 1.221(6) . ?
O008 C01B 1.225(6) . ?
O00 H00A 0.9723 . ?
O00 H00B 0.958(19) 8_556 ?
O00 H00B 0.9585 . ?
O00B C00X 1.225(9) . ?
O00A C00T 1.229(6) . ?
O00D C017 1.221(9) . ?
N00C C00Y 1.457(6) . ?
N00C C00Q 1.359(6) . ?
N00C C014 1.467(6) . ?
N00E C00T 1.356(6) . ?
N00E C011 1.448(6) . ?
N00E C014 1.467(6) . ?
N00F C00Z 1.453(5) . ?
N00F C00Q 1.363(6) . ?
N00F C00U 1.458(6) . ?
N00H C00Y 1.438(6) . ?
N00H C01A 1.377(6) . ?
N00H C010 1.468(6) . ?
O1 H1A 0.8776 . ?
O1 H1B 0.8769 . ?
N00J C01B 1.367(6) . ?
N00J C013 1.458(6) . ?
N00J C016 1.466(6) . ?
C00Z H00C 0.9900 . ?
C00Z H00D 0.9900 . ?
C00Y H00E 0.9900 . ?
C00Y H00F 0.9900 . ?
C00X N00M 1.361(6) 8_556 ?
C00X N00M 1.361(6) . ?
C00W H00G 0.9800 . ?
C00W H00H 0.9800 . ?
C00W H00I 0.9800 . ?
C00W C016 1.514(7) . ?
N00K C01B 1.370(6) . ?
N00K C010 1.456(6) . ?
N00K C011 1.457(6) . ?
N00M C012 1.462(6) . ?
N00M C018 1.448(6) . ?
N00L C012 1.453(6) . ?
N00L C013 1.446(6) . ?
N00L C017 1.365(6) . ?
N00N C00T 1.364(6) . ?
N00N C00U 1.468(6) . ?
N00N C01E 1.452(5) . ?
N00O C01A 1.368(6) . ?
N00O C016 1.467(6) . ?
N00O C018 1.458(6) . ?
C00U C01C 1.512(6) . ?
C00U C014 1.584(6) . ?
C01D H01A 0.9800 . ?
C01D H01B 0.9800 . ?
C01D H01C 0.9800 . ?
C01D C010 1.509(7) . ?
C01C H01D 0.9800 . ?
C01C H01E 0.9800 . ?
C01C H01F 0.9800 . ?
C01E H01G 0.9900 . ?
C01E H01H 0.9900 . ?
C010 C016 1.596(7) . ?
C011 H01I 0.9900 . ?
C011 H01J 0.9900 . ?
C012 C012 1.593(10) 8_556 ?
C012 C019 1.516(7) . ?
C013 H01K 0.9900 . ?
C013 H01L 0.9900 . ?
C014 C015 1.515(6) . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C015 H01O 0.9800 . ?
C018 H01P 0.9900 . ?
C018 H01Q 0.9900 . ?
C019 H01R 0.9800 . ?
C019 H01S 0.9800 . ?
C019 H01T 0.9800 . ?

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
O006 Cd Cl 96.33(10) . . ?
O006 Cd Cl 96.33(10) 8_556 . ?
O006 Cd O006 83.48(18) 8_556 . ?
O006 Cd O00 85.62(14) 8_556 . ?
O006 Cd O00 85.62(14) . . ?
O00 Cd Cl 177.38(16) . . ?
O1 Cd Cl 90.56(12) 8_556 . ?
O1 Cd Cl 90.55(12) . . ?
O1 Cd O006 85.46(14) . 8_556 ?
O1 Cd O006 85.46(14) 8_556 . ?
O1 Cd O006 167.54(15) 8_556 8_556 ?
O1 Cd O006 167.55(15) . . ?
O1 Cd O00 87.85(14) 8_556 . ?
O1 Cd O00 87.85(14) . . ?
O1 Cd O1 104.9(2) . 8_556 ?
Cl3 Pd02 Cl3 91.43(8) . 2 ?
Cl3 Pd02 Cl2 176.86(8) . 2 ?
Cl3 Pd02 Cl2 88.86(7) . . ?
Cl3 Pd02 Cl2 88.85(7) 2 2 ?
Cl3 Pd02 Cl2 176.86(8) 2 . ?
Cl2 Pd02 Cl2 91.03(11) . 2 ?
C00Q O006 Cd 148.9(3) . . ?
Cd O00 H00A 114.4 . . ?
Cd O00 H00B 115.2(6) . 8_556 ?
Cd O00 H00B 115.2 . . ?
H00A O00 H00B 77.5 . . ?
H00A O00 H00B 126.6 . 8_556 ?
H00B O00 H00B 64.6 . 8_556 ?
C00Y N00C C014 125.4(4) . . ?
C00Q N00C C00Y 120.9(4) . . ?
C00Q N00C C014 112.5(4) . . ?
C00T N00E C011 122.5(4) . . ?
C00T N00E C014 112.8(4) . . ?
C011 N00E C014 124.7(4) . . ?
C00Z N00F C00U 124.8(5) . . ?
C00Q N00F C00Z 122.1(5) . . ?
C00Q N00F C00U 113.1(4) . . ?
C00Y N00H C010 125.6(4) . . ?
C01A N00H C00Y 121.2(4) . . ?
C01A N00H C010 113.1(4) . . ?
Cd O1 H1A 109.7 . . ?
Cd O1 H1B 109.7 . . ?
H1A O1 H1B 104.0 . . ?
C01B N00J C013 120.8(4) . . ?
C01B N00J C016 113.0(4) . . ?
C013 N00J C016 125.3(4) . . ?
N00F C00Z N00F 113.9(5) . 8_556 ?
N00F C00Z H00C 108.8 . . ?
N00F C00Z H00C 108.8 8_556 . ?
N00F C00Z H00D 108.8 . . ?
N00F C00Z H00D 108.8 8_556 . ?
H00C C00Z H00D 107.7 . . ?
N00C C00Y H00E 108.8 . . ?
N00C C00Y H00F 108.8 . . ?
N00H C00Y N00C 113.7(4) . . ?
N00H C00Y H00E 108.8 . . ?
N00H C00Y H00F 108.8 . . ?
H00E C00Y H00F 107.7 . . ?
O00B C00X N00M 125.7(3) . . ?
O00B C00X N00M 125.7(3) . 8_556 ?
N00M C00X N00M 108.6(6) 8_556 . ?
H00G C00W H00H 109.5 . . ?
H00G C00W H00I 109.5 . . ?
H00H C00W H00I 109.5 . . ?
C016 C00W H00G 109.5 . . ?
C016 C00W H00H 109.5 . . ?
C016 C00W H00I 109.5 . . ?
C01B N00K C010 113.4(4) . . ?
C01B N00K C011 120.7(4) . . ?
C010 N00K C011 125.7(4) . . ?
C00X N00M C012 113.3(4) . . ?
C00X N00M C018 120.9(4) . . ?
C018 N00M C012 125.2(4) . . ?
C013 N00L C012 125.3(4) . . ?
C017 N00L C012 113.3(4) . . ?
C017 N00L C013 121.1(4) . . ?
C00T N00N C00U 112.6(4) . . ?
C00T N00N C01E 121.1(5) . . ?
C01E N00N C00U 124.9(4) . . ?
C01A N00O C016 113.6(4) . . ?
C01A N00O C018 120.7(4) . . ?
C018 N00O C016 125.6(4) . . ?
O006 C00Q N00C 124.2(5) . . ?
O006 C00Q N00F 126.8(5) . . ?
N00C C00Q N00F 109.1(4) . . ?
O00A C00T N00E 125.6(4) . . ?
O00A C00T N00N 125.1(4) . . ?
N00E C00T N00N 109.2(4) . . ?
N00F C00U N00N 112.6(4) . . ?
N00F C00U C01C 111.8(4) . . ?
N00F C00U C014 102.3(4) . . ?
N00N C00U C01C 111.7(4) . . ?
N00N C00U C014 102.0(4) . . ?
C01C C00U C014 115.7(4) . . ?
H01A C01D H01B 109.5 . . ?
H01A C01D H01C 109.5 . . ?
H01B C01D H01C 109.5 . . ?
C010 C01D H01A 109.5 . . ?
C010 C01D H01B 109.5 . . ?
C010 C01D H01C 109.5 . . ?
C00U C01C H01D 109.5 . . ?
C00U C01C H01E 109.5 . . ?
C00U C01C H01F 109.5 . . ?
H01D C01C H01E 109.5 . . ?
H01D C01C H01F 109.5 . . ?
H01E C01C H01F 109.5 . . ?
O008 C01B N00J 125.7(5) . . ?
O008 C01B N00K 125.7(5) . . ?
N00J C01B N00K 108.6(4) . . ?
O007 C01A N00H 125.2(4) . . ?
O007 C01A N00O 126.3(4) . . ?
N00O C01A N00H 108.4(4) . . ?
N00N C01E N00N 113.5(5) . 8_556 ?
N00N C01E H01G 108.9 8_556 . ?
N00N C01E H01G 108.9 . . ?
N00N C01E H01H 108.9 . . ?
N00N C01E H01H 108.9 8_556 . ?
H01G C01E H01H 107.7 . . ?
N00H C010 C01D 111.2(4) . . ?
N00H C010 C016 102.5(4) . . ?
N00K C010 N00H 112.6(4) . . ?
N00K C010 C01D 112.3(4) . . ?
N00K C010 C016 102.4(4) . . ?
C01D C010 C016 115.3(4) . . ?
N00E C011 N00K 113.9(4) . . ?
N00E C011 H01I 108.8 . . ?
N00E C011 H01J 108.8 . . ?
N00K C011 H01I 108.8 . . ?
N00K C011 H01J 108.8 . . ?
H01I C011 H01J 107.7 . . ?
N00M C012 C012 102.2(3) . 8_556 ?
N00M C012 C019 111.1(4) . . ?
N00L C012 N00M 112.7(4) . . ?
N00L C012 C012 102.3(3) . 8_556 ?
N00L C012 C019 112.2(4) . . ?
C019 C012 C012 115.6(3) . 8_556 ?
N00J C013 H01K 108.9 . . ?
N00J C013 H01L 108.9 . . ?
N00L C013 N00J 113.6(4) . . ?
N00L C013 H01K 108.9 . . ?
N00L C013 H01L 108.9 . . ?
H01K C013 H01L 107.7 . . ?
N00C C014 C00U 102.5(4) . . ?
N00C C014 C015 111.4(4) . . ?
N00E C014 N00C 113.1(4) . . ?
N00E C014 C00U 102.6(4) . . ?
N00E C014 C015 112.0(4) . . ?
C015 C014 C00U 114.6(4) . . ?
C014 C015 H01M 109.5 . . ?
C014 C015 H01N 109.5 . . ?
C014 C015 H01O 109.5 . . ?
H01M C015 H01N 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
N00J C016 C00W 111.8(4) . . ?
N00J C016 N00O 112.7(4) . . ?
N00J C016 C010 102.3(4) . . ?
C00W C016 C010 114.8(4) . . ?
N00O C016 C00W 112.4(4) . . ?
N00O C016 C010 102.2(4) . . ?
O00D C017 N00L 125.8(3) . . ?
O00D C017 N00L 125.8(3) . 8_556 ?
N00L C017 N00L 108.5(6) 8_556 . ?
N00M C018 N00O 114.4(4) . . ?
N00M C018 H01P 108.7 . . ?
N00M C018 H01Q 108.7 . . ?
N00O C018 H01P 108.7 . . ?
N00O C018 H01Q 108.7 . . ?
H01P C018 H01Q 107.6 . . ?
C012 C019 H01R 109.5 . . ?
C012 C019 H01S 109.5 . . ?
C012 C019 H01T 109.5 . . ?
H01R C019 H01S 109.5 . . ?
H01R C019 H01T 109.5 . . ?
H01S C019 H01T 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd O006 C00Q N00C -173.4(4) . . . . ?
Cd O006 C00Q N00F 8.0(10) . . . . ?
O00B C00X N00M C012 172.8(6) . . . . ?
O00B C00X N00M C018 1.2(9) . . . . ?
N00F C00U C014 N00C 6.2(4) . . . . ?
N00F C00U C014 N00E 123.7(4) . . . . ?
N00F C00U C014 C015 -114.7(4) . . . . ?
N00H C010 C016 N00J 112.8(4) . . . . ?
N00H C010 C016 C00W -125.9(4) . . . . ?
N00H C010 C016 N00O -4.0(4) . . . . ?
C00Z N00F C00Q O006 -2.3(8) . . . . ?
C00Z N00F C00Q N00C 178.9(4) . . . . ?
C00Z N00F C00U N00N -75.1(6) . . . . ?
C00Z N00F C00U C01C 51.7(6) . . . . ?
C00Z N00F C00U C014 176.1(4) . . . . ?
C00Y N00C C00Q O006 -4.6(7) . . . . ?
C00Y N00C C00Q N00F 174.3(4) . . . . ?
C00Y N00C C014 N00E 75.4(6) . . . . ?
C00Y N00C C014 C00U -174.9(4) . . . . ?
C00Y N00C C014 C015 -51.9(6) . . . . ?
C00Y N00H C01A O007 0.8(7) . . . . ?
C00Y N00H C01A N00O -176.0(4) . . . . ?
C00Y N00H C010 N00K -72.4(6) . . . . ?
C00Y N00H C010 C01D 54.6(6) . . . . ?
C00Y N00H C010 C016 178.3(4) . . . . ?
C00X N00M C012 N00L 112.3(5) . . . . ?
C00X N00M C012 C012 3.2(4) . . . 8_556 ?
C00X N00M C012 C019 -120.8(5) . . . . ?
C00X N00M C018 N00O -99.7(6) . . . . ?
N00K C010 C016 N00J -4.0(5) . . . . ?
N00K C010 C016 C00W 117.2(4) . . . . ?
N00K C010 C016 N00O -120.8(4) . . . . ?
N00M C00X N00M C012 -5.3(7) 8_556 . . . ?
N00M C00X N00M C018 -176.9(3) 8_556 . . . ?
N00N C00U C014 N00C -110.5(4) . . . . ?
N00N C00U C014 N00E 7.1(4) . . . . ?
N00N C00U C014 C015 128.7(4) . . . . ?
C00Q N00C C00Y N00H 103.9(5) . . . . ?
C00Q N00C C014 N00E -117.8(4) . . . . ?
C00Q N00C C014 C00U -8.1(5) . . . . ?
C00Q N00C C014 C015 114.9(5) . . . . ?
C00Q N00F C00Z N00F -92.0(6) . . . 8_556 ?
C00Q N00F C00U N00N 105.9(5) . . . . ?
C00Q N00F C00U C01C -127.3(4) . . . . ?
C00Q N00F C00U C014 -2.8(5) . . . . ?
C00T N00E C011 N00K -91.2(5) . . . . ?
C00T N00E C014 N00C 106.1(5) . . . . ?
C00T N00E C014 C00U -3.6(5) . . . . ?
C00T N00E C014 C015 -127.0(4) . . . . ?
C00T N00N C00U N00F -117.8(4) . . . . ?
C00T N00N C00U C01C 115.4(5) . . . . ?
C00T N00N C00U C014 -8.9(5) . . . . ?
C00T N00N C01E N00N 105.2(6) . . . 8_556 ?
C00U N00F C00Z N00F 89.1(7) . . . 8_556 ?
C00U N00F C00Q O006 176.7(5) . . . . ?
C00U N00F C00Q N00C -2.1(5) . . . . ?
C00U N00N C00T O00A -171.8(4) . . . . ?
C00U N00N C00T N00E 7.2(5) . . . . ?
C00U N00N C01E N00N -88.9(7) . . . 8_556 ?
C01D C010 C016 N00J -126.2(4) . . . . ?
C01D C010 C016 C00W -5.0(6) . . . . ?
C01D C010 C016 N00O 117.0(4) . . . . ?
C01C C00U C014 N00C 128.0(4) . . . . ?
C01C C00U C014 N00E -114.5(4) . . . . ?
C01C C00U C014 C015 7.2(6) . . . . ?
C01B N00J C013 N00L -101.5(5) . . . . ?
C01B N00J C016 C00W -117.2(5) . . . . ?
C01B N00J C016 N00O 115.1(5) . . . . ?
C01B N00J C016 C010 6.1(5) . . . . ?
C01B N00K C010 N00H -108.4(5) . . . . ?
C01B N00K C010 C01D 125.2(5) . . . . ?
C01B N00K C010 C016 1.0(5) . . . . ?
C01B N00K C011 N00E 92.8(5) . . . . ?
C01A N00H C00Y N00C -97.5(5) . . . . ?
C01A N00H C010 N00K 112.1(5) . . . . ?
C01A N00H C010 C01D -120.9(5) . . . . ?
C01A N00H C010 C016 2.8(5) . . . . ?
C01A N00O C016 N00J -104.7(5) . . . . ?
C01A N00O C016 C00W 127.9(5) . . . . ?
C01A N00O C016 C010 4.3(5) . . . . ?
C01A N00O C018 N00M 90.8(5) . . . . ?
C01E N00N C00T O00A -4.3(7) . . . . ?
C01E N00N C00T N00E 174.7(4) . . . . ?
C01E N00N C00U N00F 75.3(6) . . . . ?
C01E N00N C00U C01C -51.6(6) . . . . ?
C01E N00N C00U C014 -175.8(4) . . . . ?
C010 N00H C00Y N00C 87.3(6) . . . . ?
C010 N00H C01A O007 176.5(4) . . . . ?
C010 N00H C01A N00O -0.3(5) . . . . ?
C010 N00K C01B O008 -175.9(5) . . . . ?
C010 N00K C01B N00J 2.8(6) . . . . ?
C010 N00K C011 N00E -91.0(5) . . . . ?
C011 N00E C00T O00A -4.7(7) . . . . ?
C011 N00E C00T N00N 176.4(4) . . . . ?
C011 N00E C014 N00C -72.1(6) . . . . ?
C011 N00E C014 C00U 178.3(4) . . . . ?
C011 N00E C014 C015 54.9(6) . . . . ?
C011 N00K C01B O008 0.7(7) . . . . ?
C011 N00K C01B N00J 179.4(4) . . . . ?
C011 N00K C010 N00H 75.2(6) . . . . ?
C011 N00K C010 C01D -51.2(6) . . . . ?
C011 N00K C010 C016 -175.4(4) . . . . ?
C012 N00M C018 N00O 89.8(6) . . . . ?
C012 N00L C013 N00J -87.3(6) . . . . ?
C012 N00L C017 O00D -175.8(6) . . . . ?
C012 N00L C017 N00L 4.0(7) . . . 8_556 ?
C013 N00J C01B O008 3.5(8) . . . . ?
C013 N00J C01B N00K -175.2(4) . . . . ?
C013 N00J C016 C00W 51.6(6) . . . . ?
C013 N00J C016 N00O -76.0(6) . . . . ?
C013 N00J C016 C010 175.0(4) . . . . ?
C013 N00L C012 N00M 74.0(6) . . . . ?
C013 N00L C012 C012 -177.0(4) . . . 8_556 ?
C013 N00L C012 C019 -52.4(6) . . . . ?
C013 N00L C017 O00D -0.9(9) . . . . ?
C013 N00L C017 N00L 178.8(3) . . . 8_556 ?
C014 N00C C00Y N00H -90.3(5) . . . . ?
C014 N00C C00Q O006 -172.1(4) . . . . ?
C014 N00C C00Q N00F 6.7(5) . . . . ?
C014 N00E C00T O00A 177.1(4) . . . . ?
C014 N00E C00T N00N -1.8(5) . . . . ?
C014 N00E C011 N00K 86.8(5) . . . . ?
C016 N00J C01B O008 172.9(5) . . . . ?
C016 N00J C01B N00K -5.8(6) . . . . ?
C016 N00J C013 N00L 90.4(6) . . . . ?
C016 N00O C01A O007 -179.6(5) . . . . ?
C016 N00O C01A N00H -2.8(6) . . . . ?
C016 N00O C018 N00M -85.4(6) . . . . ?
C017 N00L C012 N00M -111.4(5) . . . . ?
C017 N00L C012 C012 -2.4(4) . . . 8_556 ?
C017 N00L C012 C019 122.2(5) . . . . ?
C017 N00L C013 N00J 98.5(6) . . . . ?
C018 N00M C012 N00L -76.5(6) . . . . ?
C018 N00M C012 C012 174.3(4) . . . 8_556 ?
C018 N00M C012 C019 50.4(6) . . . . ?
C018 N00O C01A O007 3.8(7) . . . . ?
C018 N00O C01A N00H -179.4(4) . . . . ?
C018 N00O C016 N00J 71.7(6) . . . . ?
C018 N00O C016 C00W -55.6(6) . . . . ?
C018 N00O C016 C010 -179.2(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 624 electrons were 
found in a volume of 1400Å³ in 1 void per unit cell. 
This is consistent with the presence of 
15[H2O] per Formula Unit 
which account for 600 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.142 -0.132 0.250 350.1 156.0 '15 H2O'
2 0.142 0.132 0.750 350.1 155.0 '15 H2O'
3 0.142 0.368 0.250 350.1 155.4 '15 H2O'
4 -0.142 0.632 0.750 350.1 155.5 '15 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_mo_cdpdcb5_0ma_a    
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1B      .     Please Check 
RESPONSE: There is no suitable receptor around the H1B atom on the water
 molecule to form a hydrogen bond with it.
;
# end Validation Reply Form
