# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a17_a35sad
_database_code_depnum_ccdc_archive 'CCDC 1569435'
_audit_update_record             
;
2017-08-17 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_audit_creation_date             2017-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5375)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C44 H60 F6 N5 O4 P2 Pd S2 Zn, C2 F6 N O4 S2, C4 H8 O'
_chemical_formula_sum            'C50 H68 F12 N6 O9 P2 Pd S4 Zn'
_chemical_formula_weight         1487.05
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0449(7)
_cell_length_b                   14.2330(7)
_cell_length_c                   29.2644(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5890(10)
_cell_angle_gamma                90.00
_cell_volume                     6246.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.48
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1230 before and 0.0423 after correction.
The Ratio of minimum to maximum transmission is 0.8758.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            71133
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.95
_diffrn_reflns_theta_min         1.59
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi layer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                15713
_reflns_number_total             18553
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         18553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0370P)²+2.1750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C37(H37), C25(H25), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C28(H28A,H28B), C26(H26A,H26B), C39(H39A,H39B), C18(H18A,
 H18B), C33(H33A,H33B), C30(H30A,H30B), C7(H7A,H7B), C29(H29A,H29B), C20(H20A,
 H20B), C41(H41A,H41B), C40(H40A,H40B), C34(H34A,H34B), C21(H21A,H21B),
 C32(H32A,H32B), C6(H6A,H6B), C27(H27A,H27B), C35(H35A,H35B), C42(H42A,H42B),
 C24(H24A,H24B), C36(H36A,H36B), C22(H22A,H22B), C38(H38A,H38B), C43(H43A,H43B),
  C46(H46A,H46B), C45(H45A,H45B), C44(H44A,H44B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C4(H4), C13(H13), C10(H10), C11(H11), C2(H2), C14(H14),
 C16(H16), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pd1 Pd 0.102176(7) 0.095548(8) 0.360642(4) 0.01053(3) Uani 1 d . . .
Zn1 Zn -0.044192(11) 0.173721(12) 0.349642(6) 0.01044(4) Uani 1 d . . .
S1 S 0.30655(3) 0.04553(3) 0.302372(15) 0.01784(8) Uani 1 d . . .
S2 S 0.45684(3) 0.08596(3) 0.361067(15) 0.01714(8) Uani 1 d . . .
P1 P 0.02848(2) -0.03320(3) 0.329178(14) 0.01114(8) Uani 1 d . . .
P2 P 0.13393(3) 0.21147(3) 0.413654(14) 0.01170(8) Uani 1 d . . .
F2 F 0.21050(8) 0.14888(10) 0.24392(5) 0.0418(3) Uani 1 d . . .
F1 F 0.30912(10) 0.22656(9) 0.28577(5) 0.0457(3) Uani 1 d . . .
F4 F 0.37753(7) -0.04870(8) 0.40485(4) 0.0292(2) Uani 1 d . . .
F3 F 0.34880(9) 0.14024(10) 0.23036(4) 0.0412(3) Uani 1 d . . .
F5 F 0.49159(8) 0.01318(10) 0.44254(4) 0.0379(3) Uani 1 d . . .
F6 F 0.50982(8) -0.08304(9) 0.38715(5) 0.0367(3) Uani 1 d . . .
O4 O 0.54933(8) 0.09887(9) 0.35440(5) 0.0237(3) Uani 1 d . . .
O3 O 0.41024(8) 0.15917(9) 0.38264(5) 0.0229(3) Uani 1 d . . .
O1 O 0.25344(8) 0.06884(10) 0.33938(5) 0.0268(3) Uani 1 d . . .
O2 O 0.28147(9) -0.03309(9) 0.27391(5) 0.0258(3) Uani 1 d . . .
N4 N -0.03585(8) 0.27485(9) 0.40189(5) 0.0126(2) Uani 1 d . . .
N1 N -0.05075(9) 0.24917(9) 0.28910(5) 0.0132(3) Uani 1 d . . .
N2 N -0.12475(8) 0.05458(9) 0.34795(4) 0.0117(2) Uani 1 d . . .
N5 N 0.41015(9) 0.04230(11) 0.31559(5) 0.0186(3) Uani 1 d . . .
N3 N -0.18608(8) 0.23389(9) 0.34690(4) 0.0118(2) Uani 1 d . . .
C23 C 0.09804(13) -0.22336(13) 0.43495(6) 0.0238(4) Uani 1 d . . .
H23A H 0.0969 -0.2139 0.4684 0.029 Uiso 1 calc . . R
H23B H 0.0587 -0.2772 0.4260 0.029 Uiso 1 calc . . R
C3 C -0.23205(10) -0.10187(11) 0.35218(6) 0.0151(3) Uani 1 d . . .
H3 H -0.2687 -0.1558 0.3541 0.018 Uiso 1 calc . . R
C15 C -0.06217(12) 0.38753(13) 0.22247(6) 0.0218(4) Uani 1 d . . .
H15 H -0.0660 0.4362 0.2002 0.026 Uiso 1 calc . . R
C1 C -0.09056(10) -0.03161(11) 0.34038(5) 0.0119(3) Uani 1 d . . .
C4 C -0.26627(10) -0.01323(11) 0.35904(6) 0.0151(3) Uani 1 d . . .
H4 H -0.3268 -0.0054 0.3653 0.018 Uiso 1 calc . . R
C49 C 0.29347(13) 0.14654(14) 0.26360(7) 0.0275(4) Uani 1 d . . .
C19 C 0.06808(10) -0.14311(11) 0.35779(6) 0.0140(3) Uani 1 d . . .
H19 H 0.0286 -0.1958 0.3461 0.017 Uiso 1 calc . . R
C37 C 0.21790(10) 0.30112(11) 0.40030(6) 0.0150(3) Uani 1 d . . .
H37 H 0.2646 0.2670 0.3844 0.018 Uiso 1 calc . . R
C28 C -0.05365(15) -0.07864(16) 0.17141(7) 0.0347(5) Uani 1 d . . .
H28A H -0.1182 -0.0721 0.1750 0.042 Uiso 1 calc . . R
H28B H -0.0459 -0.0884 0.1385 0.042 Uiso 1 calc . . R
C26 C -0.02211(12) -0.14902(13) 0.25038(6) 0.0225(4) Uani 1 d . . .
H26A H 0.0054 -0.2035 0.2671 0.027 Uiso 1 calc . . R
H26B H -0.0854 -0.1456 0.2573 0.027 Uiso 1 calc . . R
C25 C 0.02605(10) -0.05880(11) 0.26700(5) 0.0145(3) Uani 1 d . . .
H25 H 0.0896 -0.0659 0.2598 0.017 Uiso 1 calc . . R
C13 C 0.02192(10) 0.27741(12) 0.26915(6) 0.0160(3) Uani 1 d . . .
H13 H 0.0776 0.2489 0.2783 0.019 Uiso 1 calc . . R
C39 C 0.24599(15) 0.44148(15) 0.34991(7) 0.0344(5) Uani 1 d . . .
H39A H 0.2895 0.4070 0.3326 0.041 Uiso 1 calc . . R
H39B H 0.2162 0.4889 0.3292 0.041 Uiso 1 calc . . R
C18 C -0.20956(10) 0.24776(12) 0.29756(5) 0.0152(3) Uani 1 d . . .
H18A H -0.2605 0.2917 0.2931 0.018 Uiso 1 calc . . R
H18B H -0.2276 0.1870 0.2831 0.018 Uiso 1 calc . . R
C33 C 0.13832(12) 0.04007(13) 0.52965(6) 0.0205(3) Uani 1 d . . .
H33A H 0.1541 0.0843 0.5551 0.025 Uiso 1 calc . . R
H33B H 0.0911 -0.0024 0.5393 0.025 Uiso 1 calc . . R
C30 C -0.01108(13) 0.02615(13) 0.23944(6) 0.0222(4) Uani 1 d . . .
H30A H -0.0741 0.0364 0.2457 0.027 Uiso 1 calc . . R
H30B H 0.0232 0.0830 0.2493 0.027 Uiso 1 calc . . R
C7 C -0.18531(10) 0.32244(11) 0.37294(6) 0.0140(3) Uani 1 d . . .
H7A H -0.2425 0.3294 0.3872 0.017 Uiso 1 calc . . R
H7B H -0.1796 0.3759 0.3517 0.017 Uiso 1 calc . . R
C29 C -0.00537(16) 0.01092(15) 0.18792(6) 0.0329(5) Uani 1 d . . .
H29A H -0.0322 0.0654 0.1709 0.040 Uiso 1 calc . . R
H29B H 0.0580 0.0068 0.1813 0.040 Uiso 1 calc . . R
C31 C 0.17573(10) 0.15680(11) 0.46850(5) 0.0138(3) Uani 1 d . . .
H31 H 0.1929 0.2074 0.4912 0.017 Uiso 1 calc . . R
C8 C -0.10900(10) 0.32478(11) 0.40987(6) 0.0140(3) Uani 1 d . . .
C20 C 0.16401(11) -0.16535(12) 0.34706(6) 0.0192(3) Uani 1 d . . .
H20A H 0.2033 -0.1119 0.3567 0.023 Uiso 1 calc . . R
H20B H 0.1661 -0.1739 0.3136 0.023 Uiso 1 calc . . R
C10 C -0.03682(11) 0.38434(12) 0.47959(6) 0.0177(3) Uani 1 d . . .
H10 H -0.0378 0.4205 0.5068 0.021 Uiso 1 calc . . R
C41 C 0.33699(13) 0.41974(14) 0.42472(7) 0.0290(4) Uani 1 d . . .
H41A H 0.3664 0.4533 0.4514 0.035 Uiso 1 calc . . R
H41B H 0.3832 0.3836 0.4100 0.035 Uiso 1 calc . . R
C40 C 0.29491(14) 0.49081(14) 0.39074(7) 0.0308(4) Uani 1 d . . .
H40A H 0.3419 0.5320 0.3799 0.037 Uiso 1 calc . . R
H40B H 0.2525 0.5307 0.4062 0.037 Uiso 1 calc . . R
C11 C 0.03991(11) 0.33566(11) 0.47037(6) 0.0162(3) Uani 1 d . . .
H11 H 0.0923 0.3397 0.4907 0.019 Uiso 1 calc . . R
C12 C 0.03859(10) 0.28094(11) 0.43091(5) 0.0131(3) Uani 1 d . . .
C5 C -0.21048(10) 0.06422(11) 0.35663(5) 0.0123(3) Uani 1 d . . .
C50 C 0.45873(12) -0.01410(14) 0.40113(7) 0.0237(4) Uani 1 d . . .
C2 C -0.14347(10) -0.11132(11) 0.34241(6) 0.0142(3) Uani 1 d . . .
H2 H -0.1194 -0.1717 0.3372 0.017 Uiso 1 calc . . R
C17 C -0.13043(10) 0.28716(11) 0.27517(5) 0.0139(3) Uani 1 d . . .
C34 C 0.22045(12) -0.01790(13) 0.52018(6) 0.0216(4) Uani 1 d . . .
H34A H 0.2434 -0.0506 0.5486 0.026 Uiso 1 calc . . R
H34B H 0.2036 -0.0661 0.4967 0.026 Uiso 1 calc . . R
C21 C 0.19813(13) -0.25478(14) 0.37201(7) 0.0269(4) Uani 1 d . . .
H21A H 0.1619 -0.3092 0.3605 0.032 Uiso 1 calc . . R
H21B H 0.2607 -0.2664 0.3654 0.032 Uiso 1 calc . . R
C32 C 0.10254(11) 0.09543(12) 0.48725(6) 0.0166(3) Uani 1 d . . .
H32A H 0.0527 0.1360 0.4953 0.020 Uiso 1 calc . . R
H32B H 0.0792 0.0511 0.4632 0.020 Uiso 1 calc . . R
C6 C -0.24170(10) 0.16237(11) 0.36686(6) 0.0144(3) Uani 1 d . . .
H6A H -0.3043 0.1701 0.3543 0.017 Uiso 1 calc . . R
H6B H -0.2396 0.1714 0.4005 0.017 Uiso 1 calc . . R
C14 C 0.01906(11) 0.34644(13) 0.23571(6) 0.0201(3) Uani 1 d . . .
H14 H 0.0716 0.3651 0.2222 0.024 Uiso 1 calc . . R
C27 C -0.01701(13) -0.16330(14) 0.19876(7) 0.0277(4) Uani 1 d . . .
H27A H 0.0458 -0.1738 0.1923 0.033 Uiso 1 calc . . R
H27B H -0.0515 -0.2200 0.1888 0.033 Uiso 1 calc . . R
C16 C -0.13827(11) 0.35695(12) 0.24211(6) 0.0180(3) Uani 1 d . . .
H16 H -0.1948 0.3836 0.2330 0.022 Uiso 1 calc . . R
C35 C 0.29322(11) 0.04466(13) 0.50347(6) 0.0208(4) Uani 1 d . . .
H35A H 0.3450 0.0057 0.4967 0.025 Uiso 1 calc . . R
H35B H 0.3132 0.0900 0.5278 0.025 Uiso 1 calc . . R
C42 C 0.26711(12) 0.35181(13) 0.44108(6) 0.0233(4) Uani 1 d . . .
H42A H 0.2237 0.3871 0.4581 0.028 Uiso 1 calc . . R
H42B H 0.2967 0.3050 0.4622 0.028 Uiso 1 calc . . R
C24 C 0.06265(12) -0.13508(12) 0.40981(6) 0.0196(3) Uani 1 d . . .
H24A H 0.0978 -0.0800 0.4214 0.023 Uiso 1 calc . . R
H24B H -0.0002 -0.1248 0.4163 0.023 Uiso 1 calc . . R
C9 C -0.11196(11) 0.37988(11) 0.44887(6) 0.0170(3) Uani 1 d . . .
H9 H -0.1644 0.4139 0.4544 0.020 Uiso 1 calc . . R
C36 C 0.25859(11) 0.09814(12) 0.46024(6) 0.0182(3) Uani 1 d . . .
H36A H 0.2435 0.0528 0.4352 0.022 Uiso 1 calc . . R
H36B H 0.3061 0.1401 0.4506 0.022 Uiso 1 calc . . R
C22 C 0.19295(13) -0.24589(14) 0.42379(6) 0.0272(4) Uani 1 d . . .
H22A H 0.2124 -0.3055 0.4389 0.033 Uiso 1 calc . . R
H22B H 0.2336 -0.1954 0.4358 0.033 Uiso 1 calc . . R
C38 C 0.17642(13) 0.37267(14) 0.36570(7) 0.0271(4) Uani 1 d . . .
H38A H 0.1482 0.3389 0.3387 0.033 Uiso 1 calc . . R
H38B H 0.1293 0.4082 0.3799 0.033 Uiso 1 calc . . R
S4 S -0.29725(3) 0.09213(3) 0.179930(15) 0.01874(8) Uani 1 d . . .
S3 S -0.27923(3) 0.13185(3) 0.087390(15) 0.01871(9) Uani 1 d . . .
F10 F -0.13151(7) 0.20521(8) 0.12701(4) 0.0291(2) Uani 1 d . . .
F11 F -0.15006(8) 0.22440(9) 0.05377(4) 0.0362(3) Uani 1 d . . .
F8 F -0.46231(8) 0.13759(9) 0.15272(5) 0.0419(3) Uani 1 d . . .
F12 F -0.11006(8) 0.08952(8) 0.08193(4) 0.0330(3) Uani 1 d . . .
F7 F -0.44119(9) 0.09651(9) 0.22369(5) 0.0433(3) Uani 1 d . . .
F9 F -0.44476(7) -0.00862(8) 0.17050(4) 0.0317(3) Uani 1 d . . .
O8 O -0.26075(9) 0.02108(9) 0.21067(4) 0.0245(3) Uani 1 d . . .
O5 O -0.32504(9) 0.21942(9) 0.09128(4) 0.0236(3) Uani 1 d . . .
O7 O -0.28109(10) 0.18892(9) 0.19152(4) 0.0272(3) Uani 1 d . . .
O6 O -0.29490(10) 0.07924(9) 0.04572(4) 0.0266(3) Uani 1 d . . .
N6 N -0.28117(10) 0.06170(10) 0.12920(5) 0.0204(3) Uani 1 d . . .
C47 C -0.16089(13) 0.16407(13) 0.08783(6) 0.0234(4) Uani 1 d . . .
C48 C -0.41837(13) 0.07831(13) 0.18168(7) 0.0277(4) Uani 1 d . . .
O9 O -0.32743(11) 0.29223(13) 0.45921(6) 0.0480(4) Uani 1 d . . .
C43 C -0.38862(18) 0.2198(2) 0.46452(12) 0.0658(10) Uani 1 d . . .
H43A H -0.3591 0.1683 0.4828 0.079 Uiso 1 calc . . R
H43B H -0.4094 0.1942 0.4340 0.079 Uiso 1 calc . . R
C46 C -0.3616(2) 0.37544(18) 0.47763(10) 0.0507(7) Uani 1 d . . .
H46A H -0.3872 0.4167 0.4527 0.061 Uiso 1 calc . . R
H46B H -0.3136 0.4102 0.4955 0.061 Uiso 1 calc . . R
C45 C -0.43236(18) 0.3463(2) 0.50796(12) 0.0590(8) Uani 1 d . . .
H45A H -0.4814 0.3928 0.5070 0.071 Uiso 1 calc . . R
H45B H -0.4075 0.3383 0.5401 0.071 Uiso 1 calc . . R
C44 C -0.46398(19) 0.2534(2) 0.48719(12) 0.0620(9) Uani 1 d . . .
H44A H -0.4798 0.2090 0.5113 0.074 Uiso 1 calc . . R
H44B H -0.5165 0.2625 0.4650 0.074 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Zn1 2.4652(2) . ?
Pd1 P1 2.2961(4) . ?
Pd1 P2 2.2888(4) . ?
Pd1 O1 2.4366(12) . ?
Zn1 N4 2.0963(13) . ?
Zn1 N1 2.0675(13) . ?
Zn1 N2 2.0826(13) . ?
Zn1 N3 2.2955(13) . ?
S1 O1 1.4353(13) . ?
S1 O2 1.4275(13) . ?
S1 N5 1.5762(14) . ?
S1 C49 1.832(2) . ?
S2 O4 1.4323(12) . ?
S2 O3 1.4307(13) . ?
S2 N5 1.5815(15) . ?
S2 C50 1.844(2) . ?
P1 C1 1.8465(15) . ?
P1 C19 1.8502(16) . ?
P1 C25 1.8533(16) . ?
P2 C37 1.8590(16) . ?
P2 C31 1.8480(16) . ?
P2 C12 1.8456(16) . ?
F2 C49 1.333(2) . ?
F1 C49 1.322(2) . ?
F4 C50 1.330(2) . ?
F3 C49 1.333(2) . ?
F5 C50 1.330(2) . ?
F6 C50 1.331(2) . ?
N4 C8 1.3461(19) . ?
N4 C12 1.3530(19) . ?
N1 C13 1.342(2) . ?
N1 C17 1.3480(19) . ?
N2 C1 1.355(2) . ?
N2 C5 1.3414(19) . ?
N3 C18 1.472(2) . ?
N3 C7 1.472(2) . ?
N3 C6 1.468(2) . ?
C23 C24 1.530(2) . ?
C23 C22 1.524(3) . ?
C3 C4 1.383(2) . ?
C3 C2 1.392(2) . ?
C15 C14 1.382(2) . ?
C15 C16 1.391(2) . ?
C1 C2 1.390(2) . ?
C4 C5 1.391(2) . ?
C19 C20 1.534(2) . ?
C19 C24 1.535(2) . ?
C37 C42 1.533(2) . ?
C37 C38 1.533(2) . ?
C28 C29 1.526(3) . ?
C28 C27 1.525(3) . ?
C26 C25 1.534(2) . ?
C26 C27 1.532(3) . ?
C25 C30 1.534(2) . ?
C13 C14 1.385(2) . ?
C39 C40 1.524(3) . ?
C39 C38 1.532(3) . ?
C18 C17 1.512(2) . ?
C33 C34 1.529(2) . ?
C33 C32 1.531(2) . ?
C30 C29 1.532(3) . ?
C7 C8 1.513(2) . ?
C31 C32 1.541(2) . ?
C31 C36 1.536(2) . ?
C8 C9 1.388(2) . ?
C20 C21 1.535(2) . ?
C10 C11 1.391(2) . ?
C10 C9 1.388(2) . ?
C41 C40 1.521(3) . ?
C41 C42 1.533(3) . ?
C11 C12 1.392(2) . ?
C5 C6 1.511(2) . ?
C17 C16 1.385(2) . ?
C34 C35 1.522(3) . ?
C21 C22 1.529(3) . ?
C35 C36 1.531(2) . ?
S4 O8 1.4333(13) . ?
S4 O7 1.4348(14) . ?
S4 N6 1.5835(15) . ?
S4 C48 1.838(2) . ?
S3 O5 1.4333(13) . ?
S3 O6 1.4344(13) . ?
S3 N6 1.5813(15) . ?
S3 C47 1.838(2) . ?
F10 C47 1.331(2) . ?
F11 C47 1.335(2) . ?
F8 C48 1.333(2) . ?
F12 C47 1.327(2) . ?
F7 C48 1.328(2) . ?
F9 C48 1.332(2) . ?
O9 C43 1.400(3) . ?
O9 C46 1.415(3) . ?
C43 C44 1.441(3) . ?
C46 C45 1.498(4) . ?
C45 C44 1.516(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Zn1 84.848(11) . . ?
P1 Pd1 O1 101.77(3) . . ?
P2 Pd1 Zn1 84.203(11) . . ?
P2 Pd1 P1 156.214(15) . . ?
P2 Pd1 O1 97.87(3) . . ?
O1 Pd1 Zn1 151.62(4) . . ?
N4 Zn1 Pd1 102.35(4) . . ?
N4 Zn1 N3 76.74(5) . . ?
N1 Zn1 Pd1 109.10(4) . . ?
N1 Zn1 N4 105.33(5) . . ?
N1 Zn1 N2 114.51(5) . . ?
N1 Zn1 N3 78.22(5) . . ?
N2 Zn1 Pd1 98.49(4) . . ?
N2 Zn1 N4 125.25(5) . . ?
N2 Zn1 N3 76.42(5) . . ?
N3 Zn1 Pd1 172.48(3) . . ?
O1 S1 N5 114.88(8) . . ?
O1 S1 C49 104.32(9) . . ?
O2 S1 O1 118.96(8) . . ?
O2 S1 N5 109.29(8) . . ?
O2 S1 C49 104.09(9) . . ?
N5 S1 C49 103.29(8) . . ?
O4 S2 N5 107.86(8) . . ?
O4 S2 C50 102.72(8) . . ?
O3 S2 O4 118.85(8) . . ?
O3 S2 N5 117.20(7) . . ?
O3 S2 C50 105.37(8) . . ?
N5 S2 C50 102.41(9) . . ?
C1 P1 Pd1 111.29(5) . . ?
C1 P1 C19 102.23(7) . . ?
C1 P1 C25 103.51(7) . . ?
C19 P1 Pd1 111.45(5) . . ?
C19 P1 C25 104.98(7) . . ?
C25 P1 Pd1 121.44(5) . . ?
C37 P2 Pd1 117.44(5) . . ?
C31 P2 Pd1 108.86(5) . . ?
C31 P2 C37 106.37(7) . . ?
C12 P2 Pd1 116.55(5) . . ?
C12 P2 C37 104.23(7) . . ?
C12 P2 C31 101.88(7) . . ?
S1 O1 Pd1 144.73(8) . . ?
C8 N4 Zn1 119.14(10) . . ?
C8 N4 C12 120.29(14) . . ?
C12 N4 Zn1 120.00(10) . . ?
C13 N1 Zn1 122.94(11) . . ?
C13 N1 C17 118.97(14) . . ?
C17 N1 Zn1 116.60(10) . . ?
C1 N2 Zn1 120.87(10) . . ?
C5 N2 Zn1 118.61(11) . . ?
C5 N2 C1 120.45(13) . . ?
S1 N5 S2 123.99(9) . . ?
C18 N3 Zn1 103.52(9) . . ?
C18 N3 C7 112.59(12) . . ?
C7 N3 Zn1 109.42(9) . . ?
C6 N3 Zn1 106.59(9) . . ?
C6 N3 C18 112.55(12) . . ?
C6 N3 C7 111.64(12) . . ?
C22 C23 C24 111.46(15) . . ?
C4 C3 C2 119.44(15) . . ?
C14 C15 C16 119.36(16) . . ?
N2 C1 P1 115.23(11) . . ?
N2 C1 C2 120.38(14) . . ?
C2 C1 P1 124.37(12) . . ?
C3 C4 C5 118.84(14) . . ?
F2 C49 S1 109.73(14) . . ?
F2 C49 F3 107.73(17) . . ?
F1 C49 S1 111.46(14) . . ?
F1 C49 F2 108.32(17) . . ?
F1 C49 F3 108.60(17) . . ?
F3 C49 S1 110.90(14) . . ?
C20 C19 P1 110.85(11) . . ?
C20 C19 C24 110.11(13) . . ?
C24 C19 P1 110.18(11) . . ?
C42 C37 P2 116.95(12) . . ?
C42 C37 C38 110.32(15) . . ?
C38 C37 P2 110.31(11) . . ?
C27 C28 C29 110.55(16) . . ?
C27 C26 C25 111.34(15) . . ?
C26 C25 P1 116.57(12) . . ?
C30 C25 P1 109.82(11) . . ?
C30 C25 C26 110.50(14) . . ?
N1 C13 C14 122.66(15) . . ?
C40 C39 C38 110.91(17) . . ?
N3 C18 C17 109.83(12) . . ?
C34 C33 C32 111.56(14) . . ?
C29 C30 C25 111.05(15) . . ?
N3 C7 C8 111.26(12) . . ?
C28 C29 C30 111.51(18) . . ?
C32 C31 P2 110.18(11) . . ?
C36 C31 P2 108.45(11) . . ?
C36 C31 C32 111.11(13) . . ?
N4 C8 C7 116.65(14) . . ?
N4 C8 C9 121.42(15) . . ?
C9 C8 C7 121.83(14) . . ?
C19 C20 C21 110.96(15) . . ?
C9 C10 C11 119.80(15) . . ?
C40 C41 C42 111.33(16) . . ?
C41 C40 C39 110.85(17) . . ?
C10 C11 C12 118.86(15) . . ?
N4 C12 P2 114.61(11) . . ?
N4 C12 C11 120.85(14) . . ?
C11 C12 P2 124.54(12) . . ?
N2 C5 C4 121.46(14) . . ?
N2 C5 C6 116.80(13) . . ?
C4 C5 C6 121.61(14) . . ?
F4 C50 S2 111.76(12) . . ?
F4 C50 F5 108.10(15) . . ?
F4 C50 F6 108.01(16) . . ?
F5 C50 S2 109.86(14) . . ?
F5 C50 F6 108.29(15) . . ?
F6 C50 S2 110.72(13) . . ?
C1 C2 C3 119.41(15) . . ?
N1 C17 C18 115.62(14) . . ?
N1 C17 C16 121.52(15) . . ?
C16 C17 C18 122.86(14) . . ?
C35 C34 C33 110.79(15) . . ?
C22 C21 C20 111.17(15) . . ?
C33 C32 C31 111.45(13) . . ?
N3 C6 C5 111.46(13) . . ?
C15 C14 C13 118.37(16) . . ?
C28 C27 C26 111.59(16) . . ?
C17 C16 C15 119.07(15) . . ?
C34 C35 C36 110.50(14) . . ?
C41 C42 C37 110.73(15) . . ?
C23 C24 C19 111.80(14) . . ?
C10 C9 C8 118.69(15) . . ?
C35 C36 C31 111.54(14) . . ?
C23 C22 C21 110.65(15) . . ?
C39 C38 C37 111.84(16) . . ?
O8 S4 O7 118.68(8) . . ?
O8 S4 N6 108.41(8) . . ?
O8 S4 C48 103.77(9) . . ?
O7 S4 N6 116.65(8) . . ?
O7 S4 C48 104.23(9) . . ?
N6 S4 C48 102.89(9) . . ?
O5 S3 O6 118.30(8) . . ?
O5 S3 N6 116.68(8) . . ?
O5 S3 C47 104.72(8) . . ?
O6 S3 N6 108.44(8) . . ?
O6 S3 C47 103.27(9) . . ?
N6 S3 C47 103.30(8) . . ?
S3 N6 S4 124.50(10) . . ?
F10 C47 S3 111.75(13) . . ?
F10 C47 F11 107.95(15) . . ?
F11 C47 S3 109.34(13) . . ?
F12 C47 S3 111.56(13) . . ?
F12 C47 F10 107.98(15) . . ?
F12 C47 F11 108.11(15) . . ?
F8 C48 S4 110.91(14) . . ?
F7 C48 S4 109.59(15) . . ?
F7 C48 F8 108.26(16) . . ?
F7 C48 F9 108.33(17) . . ?
F9 C48 S4 111.67(13) . . ?
F9 C48 F8 107.98(17) . . ?
C43 O9 C46 108.21(18) . . ?
O9 C43 C44 110.8(2) . . ?
O9 C46 C45 106.9(2) . . ?
C46 C45 C44 102.6(2) . . ?
C43 C44 C45 104.0(2) . . ?

_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_n17_b46
_database_code_depnum_ccdc_archive 'CCDC 1815009'
_audit_update_record             
;
2018-12-14 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C42 H60 Li N4 P2 Pd 1+, N1 S2 O4 C2 F6 1-, C7 H8'
_chemical_formula_sum            'C43 H60 F3 Li N4.50 O2 P2 Pd S'
_chemical_formula_weight         936.29

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.6156(8)
_cell_length_b                   19.4178(10)
_cell_length_c                   40.0329(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.0830(10)
_cell_angle_gamma                90
_cell_volume                     11219.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      25.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             3900
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.467
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1512 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.8603.
The λ/2 correction factor is 0.0015.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68052
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         1.758
_diffrn_reflns_theta_max         26.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11606
_reflns_number_gt                9620
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 3.9'
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²+113.4898P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11606
_refine_ls_number_parameters     580
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.1976
_refine_ls_wR_factor_gt          0.1889
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.46906(2) 0.01726(2) 0.16506(2) 0.02824(12) Uani 1 1 d . . . . .
P1 P 0.34318(9) -0.01309(8) 0.12757(3) 0.0352(3) Uani 1 1 d . . . . .
P2 P 0.62117(8) 0.02204(7) 0.18811(3) 0.0296(3) Uani 1 1 d . . . . .
C31 C 0.3129(4) -0.1063(3) 0.13064(13) 0.0452(14) Uani 1 1 d . . . . .
H31 H 0.262971 -0.118136 0.111429 0.054 Uiso 1 1 calc R U . . .
C37 C 0.2319(4) 0.0318(3) 0.12636(14) 0.0440(13) Uani 1 1 d . . . . .
H37 H 0.216167 0.028182 0.149721 0.053 Uiso 1 1 calc R U . . .
C32 C 0.2760(4) -0.1178(3) 0.16409(15) 0.0507(15) Uani 1 1 d . . . . .
H32A H 0.321809 -0.100536 0.183133 0.061 Uiso 1 1 calc R U . . .
H32B H 0.217803 -0.091556 0.163799 0.061 Uiso 1 1 calc R U . . .
C38 C 0.2418(4) 0.1080(3) 0.11967(15) 0.0516(15) Uani 1 1 d . . . . .
H38A H 0.256463 0.114729 0.096580 0.062 Uiso 1 1 calc R U . . .
H38B H 0.293517 0.127155 0.135970 0.062 Uiso 1 1 calc R U . . .
C36 C 0.3963(5) -0.1520(3) 0.12883(17) 0.0536(15) Uani 1 1 d . . . . .
H36A H 0.448352 -0.136854 0.146169 0.064 Uiso 1 1 calc R U . . .
H36B H 0.415669 -0.146458 0.106373 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6647(4) -0.0648(3) 0.20069(15) 0.0426(12) Uani 1 1 d . . . . .
H19 H 0.725494 -0.060446 0.215989 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6786(5) -0.1074(3) 0.16935(17) 0.0545(16) Uani 1 1 d . . . . .
H24A H 0.620519 -0.107320 0.152871 0.065 Uiso 1 1 calc R U . . .
H24B H 0.727652 -0.085868 0.158394 0.065 Uiso 1 1 calc R U . . .
C33 C 0.2576(6) -0.1953(4) 0.16937(17) 0.066(2) Uani 1 1 d . . . . .
H33A H 0.237487 -0.201452 0.191658 0.080 Uiso 1 1 calc R U . . .
H33B H 0.206357 -0.210621 0.151787 0.080 Uiso 1 1 calc R U . . .
C20 C 0.5953(5) -0.1013(3) 0.21991(15) 0.0497(14) Uani 1 1 d . . . . .
H20A H 0.591078 -0.075637 0.240978 0.060 Uiso 1 1 calc R U . . .
H20B H 0.533238 -0.100968 0.205814 0.060 Uiso 1 1 calc R U . . .
C42 C 0.1485(4) 0.0018(4) 0.10261(18) 0.0581(17) Uani 1 1 d . . . . .
H42A H 0.158700 0.006685 0.078857 0.070 Uiso 1 1 calc R U . . .
H42B H 0.142675 -0.047881 0.107391 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6236(6) -0.1758(3) 0.22880(19) 0.069(2) Uani 1 1 d . . . . .
H21A H 0.682247 -0.176161 0.245024 0.082 Uiso 1 1 calc R U . . .
H21B H 0.575290 -0.198262 0.239753 0.082 Uiso 1 1 calc R U . . .
C35 C 0.3759(6) -0.2289(4) 0.13452(19) 0.071(2) Uani 1 1 d . . . . .
H35A H 0.329120 -0.245672 0.115684 0.085 Uiso 1 1 calc R U . . .
H35B H 0.433276 -0.256024 0.134570 0.085 Uiso 1 1 calc R U . . .
C39 C 0.1522(6) 0.1464(4) 0.1231(2) 0.074(2) Uani 1 1 d . . . . .
H39A H 0.157774 0.195017 0.116256 0.089 Uiso 1 1 calc R U . . .
H39B H 0.142904 0.145779 0.147039 0.089 Uiso 1 1 calc R U . . .
C34 C 0.3403(7) -0.2396(4) 0.1679(2) 0.076(2) Uani 1 1 d . . . . .
H34A H 0.323326 -0.288611 0.170075 0.091 Uiso 1 1 calc R U . . .
H34B H 0.389743 -0.228122 0.186922 0.091 Uiso 1 1 calc R U . . .
C41 C 0.0598(5) 0.0383(5) 0.1071(2) 0.078(2) Uani 1 1 d . . . . .
H41A H 0.007523 0.019365 0.091013 0.094 Uiso 1 1 calc R U . . .
H41B H 0.046764 0.030399 0.130355 0.094 Uiso 1 1 calc R U . . .
C40 C 0.0683(5) 0.1138(5) 0.1012(2) 0.071(2) Uani 1 1 d . . . . .
H40A H 0.011368 0.137045 0.105861 0.085 Uiso 1 1 calc R U . . .
H40B H 0.072914 0.121489 0.077055 0.085 Uiso 1 1 calc R U . . .
C23 C 0.7057(6) -0.1811(4) 0.1788(2) 0.078(2) Uani 1 1 d . . . . .
H23A H 0.710287 -0.207542 0.157954 0.094 Uiso 1 1 calc R U . . .
H23B H 0.767427 -0.181492 0.193118 0.094 Uiso 1 1 calc R U . . .
C22 C 0.6364(7) -0.2154(3) 0.1975(2) 0.076(2) Uani 1 1 d . . . . .
H22A H 0.576099 -0.219053 0.182390 0.091 Uiso 1 1 calc R U . . .
H22B H 0.657813 -0.262602 0.204011 0.091 Uiso 1 1 calc R U . . .
N2 N 0.6519(5) 0.0670(5) 0.12658(16) 0.0400(18) Uani 0.753(8) 1 d . . P A 3
C1 C 0.6969(9) 0.0481(6) 0.1568(2) 0.035(7) Uani 0.753(8) 1 d . . P A 3
C2 C 0.7931(8) 0.0473(8) 0.1646(3) 0.050(4) Uani 0.753(8) 1 d . . P A 3
H2 H 0.823472 0.034083 0.186401 0.060 Uiso 0.753(8) 1 calc R U P A 3
C3 C 0.8438(9) 0.0667(7) 0.1389(4) 0.055(6) Uani 0.753(8) 1 d . . P A 3
H3 H 0.909615 0.067894 0.143393 0.066 Uiso 0.753(8) 1 calc R U P A 3
C4 C 0.7987(7) 0.0835(7) 0.1081(3) 0.061(3) Uani 0.753(8) 1 d . . P A 3
H4 H 0.832222 0.095171 0.090396 0.073 Uiso 0.753(8) 1 calc R U P A 3
C5 C 0.7027(6) 0.0837(7) 0.10248(19) 0.057(3) Uani 0.753(8) 1 d . . P A 3
C6 C 0.6435(6) 0.0973(6) 0.06847(18) 0.064(3) Uani 0.753(8) 1 d . . P A 3
H6A H 0.681373 0.119760 0.053161 0.077 Uiso 0.753(8) 1 calc R U P A 3
H6B H 0.620028 0.053142 0.058087 0.077 Uiso 0.753(8) 1 calc R U P A 3
N4 N 0.4175(7) 0.0532(6) 0.07873(19) 0.042(2) Uani 0.753(8) 1 d . . P A 3
C8 C 0.4319(6) 0.0704(6) 0.04771(19) 0.050(2) Uani 0.753(8) 1 d . U P A 3
C9 C 0.3948(8) 0.0314(8) 0.0191(2) 0.064(3) Uani 0.753(8) 1 d . U P A 3
H9 H 0.405531 0.044280 -0.002839 0.077 Uiso 0.753(8) 1 calc R U P A 3
C10 C 0.3421(10) -0.0264(9) 0.0238(3) 0.074(5) Uani 0.753(8) 1 d . U P A 3
H10 H 0.317098 -0.054175 0.005016 0.089 Uiso 0.753(8) 1 calc R U P A 3
C11 C 0.3261(10) -0.0431(7) 0.0563(3) 0.051(5) Uani 0.753(8) 1 d . U P A 3
H11 H 0.289961 -0.082155 0.060060 0.062 Uiso 0.753(8) 1 calc R U P A 3
C12 C 0.3645(9) -0.0012(8) 0.0829(3) 0.038(4) Uani 0.753(8) 1 d . U P A 3
C7 C 0.4888(7) 0.1339(6) 0.04502(18) 0.068(3) Uani 0.753(8) 1 d . . P A 3
H7A H 0.512829 0.132884 0.023252 0.082 Uiso 0.753(8) 1 calc R U P A 3
H7B H 0.448403 0.174844 0.044879 0.082 Uiso 0.753(8) 1 calc R U P A 3
N3 N 0.5672(6) 0.1408(5) 0.0728(2) 0.046(2) Uani 0.753(8) 1 d . . P A 3
N1 N 0.4974(8) 0.2055(4) 0.12422(18) 0.045(2) Uani 0.753(8) 1 d . . P A 3
C13 C 0.4525(12) 0.2366(7) 0.1458(3) 0.054(5) Uani 0.753(8) 1 d . U P A 3
H13 H 0.425092 0.208367 0.160872 0.065 Uiso 0.753(8) 1 calc R U P A 3
C14 C 0.4418(13) 0.3069(9) 0.1484(4) 0.069(7) Uani 0.753(8) 1 d . U P A 3
H14 H 0.409498 0.325357 0.165165 0.083 Uiso 0.753(8) 1 calc R U P A 3
C15 C 0.4776(9) 0.3492(6) 0.1270(4) 0.077(3) Uani 0.753(8) 1 d . U P A 3
H15 H 0.471556 0.397804 0.128292 0.092 Uiso 0.753(8) 1 calc R U P A 3
C16 C 0.5231(7) 0.3188(5) 0.1033(3) 0.069(3) Uani 0.753(8) 1 d . U P A 3
H16 H 0.547719 0.346302 0.087227 0.082 Uiso 0.753(8) 1 calc R U P A 3
C17 C 0.5328(6) 0.2477(5) 0.1031(2) 0.054(2) Uani 0.753(8) 1 d . U P A 3
C18 C 0.5930(7) 0.2120(6) 0.0804(2) 0.068(3) Uani 0.753(8) 1 d . . P A 3
H18A H 0.588723 0.237980 0.058957 0.082 Uiso 0.753(8) 1 calc R U P A 3
H18B H 0.658334 0.213492 0.091668 0.082 Uiso 0.753(8) 1 calc R U P A 3
C5A C 0.6937(12) 0.1185(9) 0.1071(5) 0.041(7) Uiso 0.247(8) 1 d G . P A 4
N2A N 0.6443(12) 0.0901(10) 0.1307(5) 0.030(6) Uiso 0.247(8) 1 d G . P A 4
C1A C 0.6897(19) 0.0502(15) 0.1570(6) 0.04(2) Uiso 0.247(8) 1 d G . P A 4
C2A C 0.784(2) 0.0387(18) 0.1598(7) 0.036(12) Uiso 0.247(8) 1 d G . P A 4
H2A H 0.815423 0.011397 0.177790 0.043 Uiso 0.247(8) 1 calc R U P A 4
C3A C 0.8338(12) 0.0671(15) 0.1362(8) 0.050(18) Uiso 0.247(8) 1 d G . P A 4
H3A H 0.898553 0.059195 0.138074 0.060 Uiso 0.247(8) 1 calc R U P A 4
C4A C 0.7884(12) 0.1070(11) 0.1099(6) 0.025(6) Uiso 0.247(8) 1 d G . P A 4
H4A H 0.822168 0.126410 0.093729 0.030 Uiso 0.247(8) 1 calc R U P A 4
C6A C 0.6393(15) 0.1670(12) 0.0816(5) 0.034(5) Uiso 0.247(8) 1 d . . P A 4
H6AA H 0.641086 0.213975 0.091256 0.041 Uiso 0.247(8) 1 calc R U P A 4
H6AB H 0.668800 0.168580 0.060985 0.041 Uiso 0.247(8) 1 calc R U P A 4
N4A N 0.4313(16) 0.0370(11) 0.0808(4) 0.017(6) Uiso 0.247(8) 1 d G . P A 4
C8A C 0.4561(12) 0.0445(8) 0.0489(5) 0.021(5) Uiso 0.247(8) 1 d G . P A 4
C9A C 0.4101(16) 0.0068(10) 0.0218(4) 0.030(7) Uiso 0.247(8) 1 d G . P A 4
H9A H 0.427045 0.011910 -0.000031 0.036 Uiso 0.247(8) 1 calc R U P A 4
C10A C 0.3395(19) -0.0382(14) 0.0266(8) 0.049(11) Uiso 0.247(8) 1 d G . P A 4
H10A H 0.308074 -0.063912 0.008094 0.059 Uiso 0.247(8) 1 calc R U P A 4
C11A C 0.315(2) -0.0456(17) 0.0586(9) 0.057(17) Uiso 0.247(8) 1 d G . P A 4
H11A H 0.266416 -0.076401 0.061856 0.068 Uiso 0.247(8) 1 calc R U P A 4
C12A C 0.361(2) -0.0080(16) 0.0857(7) 0.027(12) Uiso 0.247(8) 1 d G . P A 4
C7A C 0.5360(16) 0.0877(12) 0.0460(6) 0.038(5) Uiso 0.247(8) 1 d . . P A 4
H7AA H 0.530199 0.107707 0.023073 0.046 Uiso 0.247(8) 1 calc R U P A 4
H7AB H 0.593678 0.060105 0.050296 0.046 Uiso 0.247(8) 1 calc R U P A 4
N3A N 0.5384(15) 0.1440(12) 0.0721(6) 0.019(5) Uiso 0.247(8) 1 d . . P A 4
N1A N 0.4665(16) 0.2073(9) 0.1215(5) 0.036(8) Uiso 0.247(8) 1 d G . P A 4
C13A C 0.448(3) 0.2426(14) 0.1499(5) 0.037(12) Uiso 0.247(8) 1 d G . P A 4
H13A H 0.445273 0.218266 0.170299 0.044 Uiso 0.247(8) 1 calc R U P A 4
C14A C 0.435(3) 0.3135(14) 0.1486(5) 0.051(17) Uiso 0.247(8) 1 d G . P A 4
H14A H 0.422826 0.337597 0.168045 0.061 Uiso 0.247(8) 1 calc R U P A 4
C15A C 0.440(2) 0.3491(9) 0.1188(6) 0.056(9) Uiso 0.247(8) 1 d G . P A 4
H15A H 0.430752 0.397538 0.117875 0.067 Uiso 0.247(8) 1 calc R U P A 4
C16A C 0.4579(15) 0.3138(8) 0.0903(4) 0.055(7) Uiso 0.247(8) 1 d G . P A 4
H16A H 0.461125 0.338148 0.069957 0.066 Uiso 0.247(8) 1 calc R U P A 4
C17A C 0.4712(14) 0.2429(8) 0.0917(4) 0.041(5) Uiso 0.247(8) 1 d G . P A 4
C18A C 0.4786(17) 0.2011(12) 0.0617(6) 0.046(6) Uiso 0.247(8) 1 d . . P A 4
H18C H 0.504342 0.229093 0.044724 0.055 Uiso 0.247(8) 1 calc R U P A 4
H18D H 0.416570 0.184366 0.051388 0.055 Uiso 0.247(8) 1 calc R U P A 4
C30 C 0.6464(8) 0.1493(5) 0.2152(2) 0.040(2) Uani 0.753(8) 1 d . . P A 1
H30A H 0.577983 0.153124 0.210785 0.048 Uiso 0.753(8) 1 calc R U P A 1
H30B H 0.669762 0.162449 0.194148 0.048 Uiso 0.753(8) 1 calc R U P A 1
C29 C 0.6844(10) 0.1992(6) 0.2430(3) 0.067(4) Uani 0.753(8) 1 d . . P A 1
H29A H 0.661390 0.246259 0.236930 0.081 Uiso 0.753(8) 1 calc R U P A 1
H29B H 0.752909 0.199982 0.245770 0.081 Uiso 0.753(8) 1 calc R U P A 1
C28 C 0.6531(9) 0.1768(6) 0.2770(2) 0.054(3) Uani 0.753(8) 1 d . . P A 1
H28A H 0.680368 0.208158 0.295399 0.064 Uiso 0.753(8) 1 calc R U P A 1
H28B H 0.584785 0.179778 0.274821 0.064 Uiso 0.753(8) 1 calc R U P A 1
C27 C 0.6835(9) 0.1048(6) 0.2856(2) 0.048(3) Uani 0.753(8) 1 d . . P A 1
H27A H 0.659792 0.090555 0.306366 0.057 Uiso 0.753(8) 1 calc R U P A 1
H27B H 0.751993 0.103497 0.290409 0.057 Uiso 0.753(8) 1 calc R U P A 1
C26 C 0.6498(8) 0.0537(6) 0.2573(2) 0.038(2) Uani 0.753(8) 1 d . . P A 1
H26A H 0.678485 0.008298 0.263326 0.045 Uiso 0.753(8) 1 calc R U P A 1
H26B H 0.581815 0.048335 0.255542 0.045 Uiso 0.753(8) 1 calc R U P A 1
C25 C 0.6725(7) 0.0757(6) 0.2235(2) 0.026(2) Uani 0.753(8) 1 d . . P A 1
H25 H 0.741242 0.072360 0.224902 0.032 Uiso 0.753(8) 1 calc R U P A 1
C30A C 0.6149(15) 0.1588(14) 0.2113(7) 0.017(5) Uiso 0.247(8) 1 d . . P A 2
H30C H 0.546739 0.153433 0.207514 0.020 Uiso 0.247(8) 1 calc R U P A 2
H30D H 0.633911 0.175405 0.190022 0.020 Uiso 0.247(8) 1 calc R U P A 2
C25A C 0.659(2) 0.0932(18) 0.2210(9) 0.026(9) Uiso 0.247(8) 1 d . . P A 2
H25A H 0.727944 0.098610 0.224177 0.031 Uiso 0.247(8) 1 calc R U P A 2
C26A C 0.627(2) 0.0690(17) 0.2572(9) 0.028(8) Uiso 0.247(8) 1 d . . P A 2
H26C H 0.558353 0.065017 0.254623 0.034 Uiso 0.247(8) 1 calc R U P A 2
H26D H 0.654557 0.024106 0.264712 0.034 Uiso 0.247(8) 1 calc R U P A 2
C27A C 0.663(2) 0.1270(18) 0.2830(9) 0.032(8) Uiso 0.247(8) 1 d . . P A 2
H27C H 0.645452 0.115981 0.305410 0.039 Uiso 0.247(8) 1 calc R U P A 2
H27D H 0.730951 0.129807 0.285633 0.039 Uiso 0.247(8) 1 calc R U P A 2
C28A C 0.621(2) 0.1942(17) 0.2708(8) 0.036(7) Uiso 0.247(8) 1 d . . P A 2
H28C H 0.552721 0.191114 0.268498 0.043 Uiso 0.247(8) 1 calc R U P A 2
H28D H 0.642156 0.230364 0.287730 0.043 Uiso 0.247(8) 1 calc R U P A 2
C29A C 0.6452(16) 0.2122(15) 0.2405(8) 0.030(6) Uiso 0.247(8) 1 d . . P A 2
H29C H 0.713298 0.217837 0.243418 0.036 Uiso 0.247(8) 1 calc R U P A 2
H29D H 0.616903 0.257345 0.233601 0.036 Uiso 0.247(8) 1 calc R U P A 2
S1 S 0.5555(3) 0.4628(2) 0.22530(11) 0.0749(11) Uiso 0.5 1 d D . P B -1
O3 O 0.4952(6) 0.4751(5) 0.1947(2) 0.057(2) Uiso 0.5 1 d D . P B -1
C44 C 0.5356(10) 0.3758(6) 0.2375(3) 0.060(3) Uiso 0.5 1 d D . P B -1
F3 F 0.5638(7) 0.3616(5) 0.2664(2) 0.184(4) Uiso 1 1 d D . . B -1
F4 F 0.5643(13) 0.3359(10) 0.2144(4) 0.180(7) Uiso 0.5 1 d D . P B -1
O4 O 0.6531(11) 0.4594(12) 0.2203(6) 0.174(8) Uiso 0.5 1 d D . P B -1
N5 N 0.5551(7) 0.5016(5) 0.2587(2) 0.049(2) Uiso 0.5 1 d D . P B -1
O2 O 0.6219(8) 0.5143(6) 0.2545(3) 0.081(3) Uiso 0.5 1 d D . P B -1
F2 F 0.5759(7) 0.6589(6) 0.2541(3) 0.201(4) Uiso 1 1 d D . . B -1
F1 F 0.4975(9) 0.6202(7) 0.2103(3) 0.132(5) Uiso 0.5 1 d D . P B -1
C43 C 0.4870(14) 0.6298(9) 0.2405(6) 0.150(11) Uiso 0.5 1 d D . P B -1
O1 O 0.5332(14) 0.5349(11) 0.2019(4) 0.159(7) Uiso 0.5 1 d D . P B -1
S2 S 0.5352(3) 0.5420(3) 0.23563(12) 0.0817(12) Uiso 0.5 1 d D . P B -1
Li1 Li 0.5119(7) 0.1006(5) 0.1169(2) 0.043(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2612(13) . ?
Pd1 P2 2.2705(13) . ?
Pd1 Li1 2.665(9) . ?
P1 C12A 1.74(2) . ?
P1 C37 1.839(6) . ?
P1 C12 1.878(12) . ?
P1 C31 1.872(6) . ?
P2 C1A 1.800(19) . ?
P2 C25 1.822(10) . ?
P2 C19 1.844(6) . ?
P2 C1 1.869(9) . ?
P2 C25A 1.93(4) . ?
C31 C36 1.518(9) . ?
C31 C32 1.537(8) . ?
C37 C38 1.516(9) . ?
C37 C42 1.537(8) . ?
C32 C33 1.548(9) . ?
C38 C39 1.531(9) . ?
C36 C35 1.547(9) . ?
C19 C20 1.539(8) . ?
C19 C24 1.543(8) . ?
C24 C23 1.516(9) . ?
C33 C34 1.493(12) . ?
C20 C21 1.531(8) . ?
C42 C41 1.513(9) . ?
C21 C22 1.506(10) . ?
C35 C34 1.522(11) . ?
C39 C40 1.528(11) . ?
C41 C40 1.493(12) . ?
C23 C22 1.508(11) . ?
N2 C1 1.335(11) . ?
N2 C5 1.346(8) . ?
N2 Li1 2.124(13) . ?
C1 C2 1.391(15) . ?
C2 C3 1.410(10) . ?
C3 C4 1.345(15) . ?
C4 C5 1.386(12) . ?
C5 C6 1.516(12) . ?
C6 N3 1.430(15) . ?
N4 C12 1.336(14) . ?
N4 C8 1.335(9) . ?
N4 Li1 2.103(13) . ?
C8 C9 1.407(11) . ?
C8 C7 1.501(13) . ?
C9 C10 1.390(18) . ?
C10 C11 1.396(14) . ?
C11 C12 1.386(11) . ?
C7 N3 1.471(12) . ?
N3 C18 1.454(14) . ?
N3 Li1 2.200(11) . ?
N1 C13 1.311(17) . ?
N1 C17 1.339(10) . ?
N1 Li1 2.073(13) . ?
C13 C14 1.379(17) . ?
C14 C15 1.351(16) . ?
C15 C16 1.374(16) . ?
C16 C17 1.389(13) . ?
C17 C18 1.526(14) . ?
C5A N2A 1.3900 . ?
C5A C4A 1.3900 . ?
C5A C6A 1.52(3) . ?
N2A C1A 1.3900 . ?
N2A Li1 1.94(2) . ?
C1A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C6A N3A 1.53(3) . ?
N4A C8A 1.3900 . ?
N4A C12A 1.3900 . ?
N4A Li1 2.11(2) . ?
C8A C9A 1.3900 . ?
C8A C7A 1.46(3) . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C7A N3A 1.51(3) . ?
N3A C18A 1.43(3) . ?
N3A Li1 2.07(3) . ?
N1A C13A 1.3900 . ?
N1A C17A 1.3900 . ?
N1A Li1 2.19(2) . ?
C13A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C16A C17A 1.3900 . ?
C17A C18A 1.47(3) . ?
C30 C25 1.502(14) . ?
C30 C29 1.516(13) . ?
C29 C28 1.564(13) . ?
C28 C27 1.489(16) . ?
C27 C26 1.526(14) . ?
C26 C25 1.507(13) . ?
C30A C25A 1.45(4) . ?
C30A C29A 1.57(4) . ?
C25A C26A 1.66(5) . ?
C26A C27A 1.56(5) . ?
C27A C28A 1.49(4) . ?
C28A C29A 1.36(4) . ?
S1 O3 1.412(9) . ?
S1 O4 1.473(15) . ?
S1 N5 1.536(10) . ?
S1 S2 1.632(7) . ?
S1 O2 1.718(12) . ?
S1 C44 1.795(12) . ?
S1 O1 1.69(2) . ?
O3 O1 1.30(2) . ?
O3 S2 2.101(10) . ?
C44 F3 1.199(12) . ?
C44 F4 1.324(14) . ?
N5 O2 1.046(14) . ?
N5 S2 1.212(11) . ?
O2 S2 1.471(12) . ?
F2 C43 1.443(18) . ?
F1 C43 1.257(17) . ?
F1 O1 1.78(2) . ?
F1 S2 1.861(15) . ?
C43 S2 1.866(17) . ?
O1 S2 1.355(18) . ?

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
P1 Pd1 P2 157.27(5) . . ?
P1 Pd1 Li1 86.4(2) . . ?
P2 Pd1 Li1 86.7(2) . . ?
C12A P1 C37 102.2(12) . . ?
C37 P1 C12 101.3(5) . . ?
C12A P1 C31 101.0(10) . . ?
C37 P1 C31 104.0(3) . . ?
C12 P1 C31 104.9(5) . . ?
C12A P1 Pd1 113.4(10) . . ?
C37 P1 Pd1 121.18(19) . . ?
C12 P1 Pd1 111.1(4) . . ?
C31 P1 Pd1 112.60(19) . . ?
C1A P2 C19 105.1(9) . . ?
C25 P2 C19 103.2(4) . . ?
C19 P2 C1 102.5(5) . . ?
C19 P2 C25A 114.8(10) . . ?
C1A P2 Pd1 110.3(9) . . ?
C25 P2 Pd1 126.6(4) . . ?
C19 P2 Pd1 110.30(19) . . ?
C1 P2 Pd1 112.6(4) . . ?
C25A P2 Pd1 117.6(10) . . ?
C36 C31 C32 110.6(5) . . ?
C36 C31 P1 111.2(4) . . ?
C32 C31 P1 108.5(4) . . ?
C38 C37 C42 110.4(5) . . ?
C38 C37 P1 111.0(4) . . ?
C42 C37 P1 116.7(4) . . ?
C33 C32 C31 110.6(5) . . ?
C37 C38 C39 110.7(6) . . ?
C31 C36 C35 112.5(6) . . ?
C20 C19 C24 110.0(5) . . ?
C20 C19 P2 109.4(4) . . ?
C24 C19 P2 110.6(4) . . ?
C23 C24 C19 111.5(6) . . ?
C34 C33 C32 113.4(6) . . ?
C21 C20 C19 112.1(5) . . ?
C41 C42 C37 111.1(6) . . ?
C22 C21 C20 110.7(6) . . ?
C34 C35 C36 111.2(6) . . ?
C38 C39 C40 111.6(6) . . ?
C33 C34 C35 110.3(7) . . ?
C40 C41 C42 110.3(7) . . ?
C41 C40 C39 113.2(7) . . ?
C22 C23 C24 111.8(6) . . ?
C21 C22 C23 111.7(7) . . ?
C1 N2 C5 117.8(7) . . ?
C1 N2 Li1 124.9(7) . . ?
C5 N2 Li1 114.9(7) . . ?
N2 C1 C2 122.9(8) . . ?
N2 C1 P2 115.0(8) . . ?
C2 C1 P2 122.1(8) . . ?
C3 C2 C1 117.5(10) . . ?
C4 C3 C2 119.7(10) . . ?
C3 C4 C5 119.1(7) . . ?
N2 C5 C4 122.8(8) . . ?
N2 C5 C6 112.6(7) . . ?
C4 C5 C6 124.4(7) . . ?
N3 C6 C5 109.9(7) . . ?
C12 N4 C8 119.6(7) . . ?
C12 N4 Li1 125.6(7) . . ?
C8 N4 Li1 112.7(7) . . ?
N4 C8 C9 121.7(9) . . ?
N4 C8 C7 116.3(8) . . ?
C9 C8 C7 122.0(8) . . ?
C10 C9 C8 118.4(8) . . ?
C9 C10 C11 119.4(8) . . ?
C12 C11 C10 118.2(11) . . ?
N4 C12 C11 122.7(10) . . ?
N4 C12 P1 113.7(7) . . ?
C11 C12 P1 123.5(10) . . ?
N3 C7 C8 113.3(8) . . ?
C6 N3 C18 114.0(8) . . ?
C6 N3 C7 112.6(8) . . ?
C18 N3 C7 113.0(10) . . ?
C6 N3 Li1 106.2(7) . . ?
C18 N3 Li1 106.5(6) . . ?
C7 N3 Li1 103.5(6) . . ?
C13 N1 C17 114.7(8) . . ?
C13 N1 Li1 128.2(7) . . ?
C17 N1 Li1 117.0(7) . . ?
N1 C13 C14 125.5(10) . . ?
C15 C14 C13 119.6(13) . . ?
C14 C15 C16 117.0(11) . . ?
C17 C16 C15 119.5(9) . . ?
N1 C17 C16 123.7(10) . . ?
N1 C17 C18 114.5(8) . . ?
C16 C17 C18 121.6(8) . . ?
N3 C18 C17 113.8(7) . . ?
N2A C5A C4A 120.0 . . ?
N2A C5A C6A 115.5(14) . . ?
C4A C5A C6A 124.2(14) . . ?
C5A N2A C1A 120.0 . . ?
C5A N2A Li1 111.6(12) . . ?
C1A N2A Li1 127.6(12) . . ?
C2A C1A N2A 120.0 . . ?
C2A C1A P2 123.5(15) . . ?
N2A C1A P2 116.3(15) . . ?
C1A C2A C3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
N3A C6A C5A 111.6(18) . . ?
C8A N4A C12A 120.0 . . ?
C8A N4A Li1 111.8(12) . . ?
C12A N4A Li1 128.2(12) . . ?
C9A C8A N4A 120.0 . . ?
C9A C8A C7A 122.4(15) . . ?
N4A C8A C7A 117.4(16) . . ?
C8A C9A C10A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C11A C12A N4A 120.0 . . ?
C11A C12A P1 126.7(17) . . ?
N4A C12A P1 113.3(17) . . ?
C8A C7A N3A 107.1(18) . . ?
C18A N3A C6A 111(2) . . ?
C18A N3A C7A 114(2) . . ?
C6A N3A C7A 107.5(18) . . ?
C18A N3A Li1 112.1(17) . . ?
C6A N3A Li1 102.0(15) . . ?
C7A N3A Li1 108.5(16) . . ?
C13A N1A C17A 120.0 . . ?
C13A N1A Li1 129.3(11) . . ?
C17A N1A Li1 110.0(11) . . ?
N1A C13A C14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C16A C17A N1A 120.0 . . ?
C16A C17A C18A 123.0(15) . . ?
N1A C17A C18A 116.5(15) . . ?
C17A C18A N3A 108(2) . . ?
C25 C30 C29 113.2(9) . . ?
C30 C29 C28 109.7(8) . . ?
C27 C28 C29 110.2(9) . . ?
C28 C27 C26 112.9(9) . . ?
C25 C26 C27 113.0(8) . . ?
C30 C25 C26 112.7(9) . . ?
C30 C25 P2 108.2(7) . . ?
C26 C25 P2 114.5(7) . . ?
C25A C30A C29A 109(2) . . ?
C30A C25A C26A 108(3) . . ?
C30A C25A P2 112(2) . . ?
C26A C25A P2 108(2) . . ?
C27A C26A C25A 105(3) . . ?
C28A C27A C26A 110(3) . . ?
C29A C28A C27A 112(3) . . ?
C28A C29A C30A 114(3) . . ?
O3 S1 O4 112.0(10) . . ?
O3 S1 N5 125.8(6) . . ?
O4 S1 N5 106.1(10) . . ?
O3 S1 S2 87.0(5) . . ?
O4 S1 S2 107.2(10) . . ?
N5 S1 S2 44.8(4) . . ?
O3 S1 O2 134.4(6) . . ?
O4 S1 O2 70.3(10) . . ?
N5 S1 O2 37.0(5) . . ?
S2 S1 O2 52.0(4) . . ?
O3 S1 C44 106.8(6) . . ?
O4 S1 C44 101.4(11) . . ?
N5 S1 C44 101.7(6) . . ?
S2 S1 C44 140.7(5) . . ?
O2 S1 C44 117.5(6) . . ?
O3 S1 O1 48.6(7) . . ?
O4 S1 O1 93.8(12) . . ?
N5 S1 O1 92.8(8) . . ?
S2 S1 O1 48.1(7) . . ?
O2 S1 O1 86.2(7) . . ?
C44 S1 O1 155.0(8) . . ?
O1 O3 S1 76.9(9) . . ?
O1 O3 S2 38.6(8) . . ?
S1 O3 S2 50.9(4) . . ?
F3 C44 F4 116.2(13) . . ?
F3 C44 S1 115.6(10) . . ?
F4 C44 S1 106.2(12) . . ?
O2 N5 S2 81.0(10) . . ?
O2 N5 S1 81.0(9) . . ?
S2 N5 S1 71.8(6) . . ?
N5 O2 S2 54.4(8) . . ?
N5 O2 S1 62.0(8) . . ?
S2 O2 S1 61.0(5) . . ?
C43 F1 O1 113.8(14) . . ?
C43 F1 S2 70.5(10) . . ?
O1 F1 S2 43.6(6) . . ?
F2 C43 F1 100.4(17) . . ?
F2 C43 S2 93.7(11) . . ?
F1 C43 S2 70.0(11) . . ?
O3 O1 S2 104.6(15) . . ?
O3 O1 F1 138.0(16) . . ?
S2 O1 F1 71.2(11) . . ?
O3 O1 S1 54.5(9) . . ?
S2 O1 S1 63.8(8) . . ?
F1 O1 S1 134.5(12) . . ?
N5 S2 O1 131.2(11) . . ?
N5 S2 O2 44.6(6) . . ?
O1 S2 O2 110.8(10) . . ?
N5 S2 S1 63.3(5) . . ?
O1 S2 S1 68.1(9) . . ?
O2 S2 S1 67.0(5) . . ?
N5 S2 F1 163.5(7) . . ?
O1 S2 F1 65.2(10) . . ?
O2 S2 F1 137.3(7) . . ?
S1 S2 F1 132.9(5) . . ?
N5 S2 C43 124.2(9) . . ?
O1 S2 C43 104.3(11) . . ?
O2 S2 C43 126.1(8) . . ?
S1 S2 C43 166.9(7) . . ?
F1 S2 C43 39.4(6) . . ?
N5 S2 O3 101.4(6) . . ?
O1 S2 O3 36.8(9) . . ?
O2 S2 O3 106.6(6) . . ?
S1 S2 O3 42.2(3) . . ?
F1 S2 O3 93.3(5) . . ?
C43 S2 O3 125.7(7) . . ?
N2A Li1 N3A 88.5(9) . . ?
N1 Li1 N4 117.6(6) . . ?
N1 Li1 N2 113.1(6) . . ?
N4 Li1 N2 120.0(6) . . ?
N2A Li1 N4A 123.9(10) . . ?
N3A Li1 N4A 78.8(9) . . ?
N1 Li1 N3 79.8(5) . . ?
N4 Li1 N3 81.5(4) . . ?
N2 Li1 N3 77.8(4) . . ?
N2A Li1 N1A 112.2(9) . . ?
N3A Li1 N1A 77.8(9) . . ?
N4A Li1 N1A 117.8(10) . . ?
N2A Li1 Pd1 93.9(7) . . ?
N3A Li1 Pd1 165.8(8) . . ?
N1 Li1 Pd1 117.0(4) . . ?
N4 Li1 Pd1 93.3(4) . . ?
N2 Li1 Pd1 90.7(4) . . ?
N4A Li1 Pd1 88.3(6) . . ?
N3 Li1 Pd1 162.6(6) . . ?
N1A Li1 Pd1 113.9(6) . . ?

_refine_diff_density_max         4.098
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.115







####################################################################### 
# 
# 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_m18_a38
_database_code_depnum_ccdc_archive 'CCDC 1855254'
_audit_update_record             
;
2018-08-06 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
_audit_creation_date             2018-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C43 H64 N4 O P2 Zn, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C47 H64 F12 N6 O9 P2 S4 Zn'
_chemical_formula_weight         1340.59
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.7809(10)
_cell_length_b                   16.7029(12)
_cell_length_c                   26.0578(18)
_cell_angle_alpha                87.1040(10)
_cell_angle_beta                 89.9450(10)
_cell_angle_gamma                77.8480(10)
_cell_volume                     5855.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4472
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      2.26
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1499 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.8158.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66902
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.25
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                15888
_reflns_number_total             21767
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1467
_refine_ls_number_reflns         21767
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+2.8271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-H2
 0.87 with sigma of 0.01
 O1-H1
 0.87 with sigma of 0.01
 C44-H2
 1.931539 with sigma of 0.02
 Zn2-H2
 2.663034 with sigma of 0.02
 C1-H1
 1.948286 with sigma of 0.02
 Zn1-H1
 2.722138 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C8(H8), C19(H19), C45(H45), C63(H63), C2(H2A), C51(H51), C25(H25), C69(H69)
3.b Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C81(H81A,H81B), C3(H3A,H3B), C10(H10A,H10B), C62(H62A,H62B),
 C9(H9A,H9B), C37(H37A,H37B), C80(H80A,H80B), C46(H46A,H46B), C68(H68A,H68B),
 C54(H54A,H54B), C74(H74A,H74B), C64(H64A,H64B), C55(H55A,H55B), C11(H11A,H11B),
  C38(H38A,H38B), C65(H65A,H65B), C12(H12A,H12B), C7(H7A,H7B), C30(H30A,H30B),
 C28(H28A,H28B), C53(H53A,H53B), C6(H6A,H6B), C56(H56A,H56B), C5(H5A,H5B),
 C24(H24A,H24B), C52(H52A,H52B), C50(H50A,H50B), C73(H73A,H73B), C49(H49A,H49B),
  C20(H20A,H20B), C72(H72A,H72B), C66(H66A,H66B), C22(H22A,H22B), C48(H48A,
 H48B), C29(H29A,H29B), C67(H67A,H67B), C26(H26A,H26B), C4(H4A,H4B), C27(H27A,
 H27B), C71(H71A,H71B), C47(H47A,H47B), C13(H13A,H13B), C23(H23A,H23B),
 C21(H21A,H21B), C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C32(H32), C85(H85), C43(H43), C86(H86), C34(H34), C17(H17),
 C58(H58), C60(H60), C16(H16), C33(H33), C84(H84), C59(H59), C83(H83), C77(H77),
  C42(H42), C76(H76), C78(H78), C40(H40), C41(H41)
3.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Zn2 Zn 0.33344(2) 0.71677(2) 0.421367(14) 0.01349(9) Uani 1 d . . D
Zn1 Zn 0.78428(3) 0.21180(2) 0.072815(14) 0.01473(9) Uani 1 d . . D
P1 P 0.92281(6) 0.31866(5) 0.13927(3) 0.01505(18) Uani 1 d . . .
S1 S 1.16052(6) 0.26090(5) 0.48004(3) 0.01870(18) Uani 1 d . . .
S2 S 1.12549(6) 0.10339(5) 0.47180(3) 0.01854(18) Uani 1 d . . .
P3 P 0.50606(6) 0.82135(5) 0.36689(3) 0.01622(18) Uani 1 d . . .
S4 S 0.52671(6) 0.36216(5) 0.37009(3) 0.0235(2) Uani 1 d . . .
S3 S 0.60315(6) 0.48984(5) 0.32331(3) 0.02046(19) Uani 1 d . . .
P4 P 0.29385(6) 0.67410(5) 0.30507(3) 0.01539(18) Uani 1 d . . .
P2 P 0.72988(6) 0.15586(5) 0.18491(3) 0.01655(19) Uani 1 d . . .
F10 F 0.33707(14) 0.42122(12) 0.35132(8) 0.0320(5) Uani 1 d . . .
F5 F 1.10407(16) -0.00559(12) 0.54356(7) 0.0332(5) Uani 1 d . . .
F6 F 1.25245(16) 0.01483(13) 0.53831(9) 0.0447(6) Uani 1 d . . .
O7 O 0.57211(16) 0.57751(13) 0.32260(8) 0.0226(5) Uani 1 d . . .
F12 F 0.42327(15) 0.39302(15) 0.28377(8) 0.0405(6) Uani 1 d . . .
N6 N 0.22206(17) 0.78209(15) 0.37515(10) 0.0132(6) Uani 1 d . . .
O6 O 1.02117(16) 0.13615(13) 0.47405(9) 0.0248(6) Uani 1 d . . .
F8 F 0.73402(14) 0.51215(13) 0.39118(8) 0.0354(5) Uani 1 d . . .
O4 O 1.07403(17) 0.28317(13) 0.51077(9) 0.0245(5) Uani 1 d . . .
N4 N 0.86510(18) 0.29833(15) 0.04390(10) 0.0145(6) Uani 1 d . . .
O3 O 1.24605(17) 0.29246(14) 0.49164(9) 0.0281(6) Uani 1 d . . .
O5 O 1.16028(17) 0.04111(13) 0.43666(9) 0.0262(6) Uani 1 d . . .
O10 O 0.59908(17) 0.30267(14) 0.34562(10) 0.0344(6) Uani 1 d . . .
N7 N 0.28350(18) 0.61673(15) 0.45657(10) 0.0159(6) Uani 1 d . . .
O9 O 0.49811(18) 0.34447(15) 0.42144(9) 0.0318(6) Uani 1 d . . .
F4 F 1.13768(18) 0.10420(13) 0.57211(8) 0.0414(6) Uani 1 d . . .
O8 O 0.61194(18) 0.44993(15) 0.27592(9) 0.0292(6) Uani 1 d . . .
N5 N 0.41021(18) 0.80115(15) 0.45571(10) 0.0152(6) Uani 1 d . . .
N2 N 0.67511(18) 0.27770(16) 0.11492(10) 0.0155(6) Uani 1 d . . .
N8 N 0.22903(18) 0.77618(15) 0.47893(10) 0.0146(6) Uani 1 d . . .
C14 C 0.9420(2) 0.31868(18) 0.06914(12) 0.0151(7) Uani 1 d . . .
F1 F 1.08606(17) 0.38711(13) 0.41971(9) 0.0449(6) Uani 1 d . . .
F3 F 1.19544(18) 0.29710(15) 0.38355(8) 0.0480(6) Uani 1 d . . .
F11 F 0.38932(16) 0.29581(13) 0.33254(9) 0.0449(6) Uani 1 d . . .
N1 N 0.7384(2) 0.12059(17) 0.03270(10) 0.0211(6) Uani 1 d . . .
N3 N 0.69025(18) 0.28487(16) 0.01090(10) 0.0164(6) Uani 1 d . . .
C31 C 0.6619(2) 0.25994(19) 0.16573(12) 0.0154(7) Uani 1 d . . .
F7 F 0.78796(17) 0.50063(18) 0.31487(9) 0.0594(8) Uani 1 d . . .
C75 C 0.2106(2) 0.76986(19) 0.32447(12) 0.0157(7) Uani 1 d . . .
C70 C 0.3941(2) 0.6273(2) 0.21565(12) 0.0208(8) Uani 1 d . . .
H70A H 0.4455 0.5955 0.2395 0.025 Uiso 1 calc . . R
H70B H 0.3468 0.5922 0.2080 0.025 Uiso 1 calc . . R
N9 N 1.19541(19) 0.16666(16) 0.46979(11) 0.0219(6) Uani 1 d . . .
F2 F 1.04932(18) 0.27512(15) 0.39709(9) 0.0504(7) Uani 1 d . . .
C81 C 0.1571(2) 0.72430(18) 0.49142(13) 0.0169(7) Uani 1 d . . .
H81A H 0.0979 0.7418 0.4688 0.020 Uiso 1 calc . . R
H81B H 0.1353 0.7317 0.5274 0.020 Uiso 1 calc . . R
C15 C 1.0160(2) 0.34575(19) 0.04186(13) 0.0196(7) Uani 1 d . . .
H15 H 1.0717 0.3570 0.0594 0.024 Uiso 1 calc . . R
C79 C 0.1625(2) 0.84527(18) 0.39742(12) 0.0147(7) Uani 1 d . . .
C82 C 0.2014(2) 0.63476(19) 0.48466(12) 0.0166(7) Uani 1 d . . .
C18 C 0.8545(2) 0.31326(18) -0.00689(12) 0.0149(7) Uani 1 d . . .
N10 N 0.54381(19) 0.45289(16) 0.36697(10) 0.0204(6) Uani 1 d . . .
C3 C 1.0504(2) 0.3296(2) 0.22105(12) 0.0221(8) Uani 1 d . . .
H3A H 1.0160 0.2914 0.2404 0.027 Uiso 1 calc . . R
H3B H 1.0134 0.3862 0.2261 0.027 Uiso 1 calc . . R
C10 C 0.9230(2) 0.49271(19) 0.12848(12) 0.0175(7) Uani 1 d . . .
H10A H 0.9590 0.4812 0.0959 0.021 Uiso 1 calc . . R
H10B H 0.9728 0.4881 0.1564 0.021 Uiso 1 calc . . R
C62 C 0.2920(2) 0.7854(2) 0.52293(12) 0.0181(7) Uani 1 d . . .
H62A H 0.3103 0.7325 0.5430 0.022 Uiso 1 calc . . R
H62B H 0.2542 0.8265 0.5456 0.022 Uiso 1 calc . . R
C35 C 0.6237(2) 0.34723(18) 0.09123(12) 0.0154(7) Uani 1 d . . .
C9 C 0.7975(2) 0.44894(19) 0.18769(12) 0.0194(7) Uani 1 d . . .
H9A H 0.8426 0.4439 0.2178 0.023 Uiso 1 calc . . R
H9B H 0.7545 0.4087 0.1933 0.023 Uiso 1 calc . . R
C32 C 0.5996(2) 0.31648(19) 0.19456(13) 0.0185(7) Uani 1 d . . .
H32 H 0.5917 0.3052 0.2302 0.022 Uiso 1 calc . . R
C8 C 0.8588(2) 0.42952(18) 0.13915(12) 0.0156(7) Uani 1 d . . .
H8 H 0.8096 0.4380 0.1102 0.019 Uiso 1 calc . . R
C37 C 0.7604(2) 0.2967(2) -0.03007(12) 0.0179(7) Uani 1 d . . .
H37A H 0.7295 0.3434 -0.0536 0.021 Uiso 1 calc . . R
H37B H 0.7766 0.2470 -0.0502 0.021 Uiso 1 calc . . R
C85 C 0.2794(2) 0.4744(2) 0.46711(12) 0.0180(7) Uani 1 d . . .
H85 H 0.3080 0.4191 0.4605 0.022 Uiso 1 calc . . R
C80 C 0.1810(2) 0.85546(19) 0.45342(12) 0.0170(7) Uani 1 d . . .
H80A H 0.2241 0.8955 0.4567 0.020 Uiso 1 calc . . R
H80B H 0.1172 0.8771 0.4704 0.020 Uiso 1 calc . . R
C46 C 0.7013(2) 0.73073(19) 0.37335(13) 0.0213(8) Uani 1 d . . .
H46A H 0.6762 0.6894 0.3542 0.026 Uiso 1 calc . . R
H46B H 0.6922 0.7192 0.4105 0.026 Uiso 1 calc . . R
C57 C 0.4915(2) 0.82710(18) 0.43704(12) 0.0170(7) Uani 1 d . . .
C39 C 0.6623(2) 0.1462(2) -0.00087(12) 0.0212(8) Uani 1 d . . .
C68 C 0.1341(2) 0.6381(2) 0.24278(13) 0.0205(7) Uani 1 d . . .
H68A H 0.0876 0.6902 0.2497 0.025 Uiso 1 calc . . R
H68B H 0.1735 0.6479 0.2122 0.025 Uiso 1 calc . . R
C61 C 0.3849(2) 0.81231(18) 0.50514(12) 0.0162(7) Uani 1 d . . .
C19 C 0.7536(2) 0.16101(19) 0.25482(12) 0.0183(7) Uani 1 d . . .
H19 H 0.6906 0.1880 0.2715 0.022 Uiso 1 calc . . R
C54 C 0.3370(2) 1.1007(2) 0.34779(13) 0.0231(8) Uani 1 d . . .
H54A H 0.3230 1.1052 0.3849 0.028 Uiso 1 calc . . R
H54B H 0.3071 1.1540 0.3300 0.028 Uiso 1 calc . . R
C43 C 0.7761(3) 0.0393(2) 0.03883(13) 0.0246(8) Uani 1 d . . .
H43 H 0.8301 0.0211 0.0621 0.030 Uiso 1 calc . . R
C88 C 1.1566(3) 0.0517(2) 0.53490(14) 0.0253(8) Uani 1 d . . .
C74 C 0.4079(2) 0.7641(2) 0.24897(12) 0.0194(7) Uani 1 d . . .
H74A H 0.3692 0.8152 0.2627 0.023 Uiso 1 calc . . R
H74B H 0.4599 0.7393 0.2746 0.023 Uiso 1 calc . . R
C86 C 0.3217(2) 0.53708(19) 0.44778(12) 0.0190(7) Uani 1 d . . .
H86 H 0.3798 0.5240 0.4276 0.023 Uiso 1 calc . . R
C64 C 0.1428(2) 0.5937(2) 0.33643(13) 0.0231(8) Uani 1 d . . .
H64A H 0.1882 0.5742 0.3660 0.028 Uiso 1 calc . . R
H64B H 0.0977 0.6453 0.3455 0.028 Uiso 1 calc . . R
C45 C 0.6409(2) 0.8167(2) 0.35749(12) 0.0188(7) Uani 1 d . . .
H45 H 0.6622 0.8577 0.3792 0.023 Uiso 1 calc . . R
C55 C 0.2905(2) 1.0336(2) 0.32708(13) 0.0216(8) Uani 1 d . . .
H55A H 0.2993 1.0325 0.2894 0.026 Uiso 1 calc . . R
H55B H 0.2184 1.0457 0.3341 0.026 Uiso 1 calc . . R
C34 C 0.5595(2) 0.4047(2) 0.11880(13) 0.0193(7) Uani 1 d . . .
H34 H 0.5233 0.4537 0.1020 0.023 Uiso 1 calc . . R
F9 F 0.76697(17) 0.39458(14) 0.36035(13) 0.0714(9) Uani 1 d . . .
C11 C 0.8598(2) 0.57993(19) 0.12474(13) 0.0207(8) Uani 1 d . . .
H11A H 0.9038 0.6195 0.1203 0.025 Uiso 1 calc . . R
H11B H 0.8158 0.5864 0.0941 0.025 Uiso 1 calc . . R
C38 C 0.6192(2) 0.2366(2) -0.00493(13) 0.0217(8) Uani 1 d . . .
H38A H 0.5981 0.2531 -0.0409 0.026 Uiso 1 calc . . R
H38B H 0.5597 0.2487 0.0169 0.026 Uiso 1 calc . . R
C17 C 0.9252(2) 0.34218(19) -0.03614(12) 0.0188(7) Uani 1 d . . .
H17 H 0.9169 0.3520 -0.0723 0.023 Uiso 1 calc . . R
C65 C 0.0819(3) 0.5296(2) 0.32638(13) 0.0246(8) Uani 1 d . . .
H65A H 0.1274 0.4761 0.3219 0.030 Uiso 1 calc . . R
H65B H 0.0399 0.5235 0.3566 0.030 Uiso 1 calc . . R
C63 C 0.2037(2) 0.61045(19) 0.28930(12) 0.0184(7) Uani 1 d . . .
H63 H 0.2447 0.5559 0.2810 0.022 Uiso 1 calc . . R
C12 C 0.7971(2) 0.5990(2) 0.17227(13) 0.0207(8) Uani 1 d . . .
H12A H 0.7538 0.6542 0.1673 0.025 Uiso 1 calc . . R
H12B H 0.8411 0.5995 0.2022 0.025 Uiso 1 calc . . R
C87 C 1.1214(3) 0.3069(2) 0.41637(15) 0.0312(9) Uani 1 d . . .
C58 C 0.5533(2) 0.8565(2) 0.47020(12) 0.0195(7) Uani 1 d . . .
H58 H 0.6116 0.8722 0.4575 0.023 Uiso 1 calc . . R
C7 C 1.1110(2) 0.22671(19) 0.15515(14) 0.0222(8) Uani 1 d . . .
H7A H 1.0783 0.1852 0.1721 0.027 Uiso 1 calc . . R
H7B H 1.1135 0.2180 0.1178 0.027 Uiso 1 calc . . R
C2 C 1.0501(2) 0.31305(19) 0.16429(12) 0.0174(7) Uani 1 d . . .
H2A H 1.0803 0.3545 0.1446 0.021 Uiso 1 calc . . R
C30 C 0.5454(2) 0.1323(2) 0.14371(14) 0.0230(8) Uani 1 d . . .
H30A H 0.5126 0.1887 0.1519 0.028 Uiso 1 calc . . R
H30B H 0.5753 0.1347 0.1093 0.028 Uiso 1 calc . . R
C28 C 0.5152(3) -0.0097(2) 0.13311(14) 0.0270(8) Uani 1 d . . .
H28A H 0.5449 -0.0126 0.0985 0.032 Uiso 1 calc . . R
H28B H 0.4637 -0.0431 0.1343 0.032 Uiso 1 calc . . R
C53 C 0.4493(2) 1.0815(2) 0.33955(14) 0.0251(8) Uani 1 d . . .
H53A H 0.4629 1.0820 0.3022 0.030 Uiso 1 calc . . R
H53B H 0.4785 1.1245 0.3545 0.030 Uiso 1 calc . . R
C60 C 0.4437(2) 0.8428(2) 0.53932(12) 0.0193(7) Uani 1 d . . .
H60 H 0.4248 0.8496 0.5742 0.023 Uiso 1 calc . . R
C6 C 1.2170(2) 0.2157(2) 0.17646(14) 0.0279(9) Uani 1 d . . .
H6A H 1.2533 0.1587 0.1719 0.033 Uiso 1 calc . . R
H6B H 1.2521 0.2530 0.1567 0.033 Uiso 1 calc . . R
C51 C 0.4512(2) 0.92954(18) 0.34440(12) 0.0163(7) Uani 1 d . . .
H51 H 0.4609 0.9317 0.3064 0.020 Uiso 1 calc . . R
C56 C 0.3383(2) 0.9496(2) 0.35203(13) 0.0190(7) Uani 1 d . . .
H56A H 0.3089 0.9069 0.3368 0.023 Uiso 1 calc . . R
H56B H 0.3238 0.9491 0.3893 0.023 Uiso 1 calc . . R
C90 C 0.4124(3) 0.3689(2) 0.33205(14) 0.0263(8) Uani 1 d . . .
C16 C 1.0084(2) 0.3563(2) -0.01111(13) 0.0222(8) Uani 1 d . . .
H16 H 1.0599 0.3732 -0.0303 0.027 Uiso 1 calc . . R
C5 C 1.2176(3) 0.2335(2) 0.23290(14) 0.0288(9) Uani 1 d . . .
H5A H 1.2868 0.2297 0.2446 0.035 Uiso 1 calc . . R
H5B H 1.1900 0.1919 0.2532 0.035 Uiso 1 calc . . R
C24 C 0.7881(3) 0.0738(2) 0.27913(13) 0.0269(8) Uani 1 d . . .
H24A H 0.7336 0.0438 0.2768 0.032 Uiso 1 calc . . R
H24B H 0.8451 0.0442 0.2596 0.032 Uiso 1 calc . . R
C52 C 0.4981(2) 0.9978(2) 0.36442(13) 0.0222(8) Uani 1 d . . .
H52A H 0.4904 0.9991 0.4022 0.027 Uiso 1 calc . . R
H52B H 0.5699 0.9860 0.3568 0.027 Uiso 1 calc . . R
C33 C 0.5489(2) 0.3895(2) 0.17103(13) 0.0205(7) Uani 1 d . . .
H33 H 0.5071 0.4290 0.1906 0.025 Uiso 1 calc . . R
C50 C 0.6597(2) 0.8379(2) 0.30091(13) 0.0255(8) Uani 1 d . . .
H50A H 0.6342 0.8000 0.2790 0.031 Uiso 1 calc . . R
H50B H 0.6230 0.8943 0.2916 0.031 Uiso 1 calc . . R
C84 C 0.1945(2) 0.4933(2) 0.49624(13) 0.0224(8) Uani 1 d . . .
H84 H 0.1636 0.4512 0.5098 0.027 Uiso 1 calc . . R
C59 C 0.5297(2) 0.8630(2) 0.52165(13) 0.0243(8) Uani 1 d . . .
H59 H 0.5729 0.8813 0.5446 0.029 Uiso 1 calc . . R
C83 C 0.1552(2) 0.5744(2) 0.50524(12) 0.0203(7) Uani 1 d . . .
H83 H 0.0971 0.5888 0.5253 0.024 Uiso 1 calc . . R
C77 C 0.0810(2) 0.8899(2) 0.31686(13) 0.0201(7) Uani 1 d . . .
H77 H 0.0329 0.9275 0.2966 0.024 Uiso 1 calc . . R
C73 C 0.4572(2) 0.7851(2) 0.19908(13) 0.0245(8) Uani 1 d . . .
H73A H 0.4061 0.8160 0.1747 0.029 Uiso 1 calc . . R
H73B H 0.5044 0.8205 0.2062 0.029 Uiso 1 calc . . R
C25 C 0.6278(2) 0.09788(19) 0.18386(13) 0.0184(7) Uani 1 d . . .
H25 H 0.5967 0.0999 0.2186 0.022 Uiso 1 calc . . R
C49 C 0.7694(3) 0.8317(2) 0.29068(15) 0.0328(9) Uani 1 d . . .
H49A H 0.7935 0.8733 0.3101 0.039 Uiso 1 calc . . R
H49B H 0.7790 0.8436 0.2536 0.039 Uiso 1 calc . . R
C69 C 0.3385(2) 0.70439(19) 0.24165(12) 0.0169(7) Uani 1 d . . .
H69 H 0.2805 0.7322 0.2197 0.020 Uiso 1 calc . . R
C42 C 0.7404(3) -0.0187(2) 0.01306(14) 0.0309(9) Uani 1 d . . .
H42 H 0.7689 -0.0754 0.0186 0.037 Uiso 1 calc . . R
C20 C 0.8320(2) 0.2120(2) 0.26254(13) 0.0237(8) Uani 1 d . . .
H20A H 0.8055 0.2692 0.2496 0.028 Uiso 1 calc . . R
H20B H 0.8914 0.1897 0.2422 0.028 Uiso 1 calc . . R
C76 C 0.1414(2) 0.82414(19) 0.29438(13) 0.0181(7) Uani 1 d . . .
H76 H 0.1353 0.8165 0.2587 0.022 Uiso 1 calc . . R
C72 C 0.5118(3) 0.7082(2) 0.17517(14) 0.0300(9) Uani 1 d . . .
H72A H 0.5671 0.6803 0.1981 0.036 Uiso 1 calc . . R
H72B H 0.5404 0.7230 0.1421 0.036 Uiso 1 calc . . R
C66 C 0.0162(2) 0.5530(2) 0.27887(14) 0.0260(8) Uani 1 d . . .
H66A H -0.0363 0.6016 0.2855 0.031 Uiso 1 calc . . R
H66B H -0.0164 0.5073 0.2716 0.031 Uiso 1 calc . . R
C22 C 0.8981(3) 0.1244(2) 0.34168(14) 0.0335(9) Uani 1 d . . .
H22A H 0.9141 0.1255 0.3786 0.040 Uiso 1 calc . . R
H22B H 0.9593 0.0981 0.3240 0.040 Uiso 1 calc . . R
C48 C 0.8298(3) 0.7467(2) 0.30650(15) 0.0320(9) Uani 1 d . . .
H48A H 0.8110 0.7059 0.2843 0.038 Uiso 1 calc . . R
H48B H 0.9012 0.7457 0.3014 0.038 Uiso 1 calc . . R
C29 C 0.4679(2) 0.0787(2) 0.14285(14) 0.0253(8) Uani 1 d . . .
H29A H 0.4331 0.0809 0.1762 0.030 Uiso 1 calc . . R
H29B H 0.4180 0.1007 0.1156 0.030 Uiso 1 calc . . R
C67 C 0.0753(2) 0.5720(2) 0.23218(13) 0.0250(8) Uani 1 d . . .
H67A H 0.0293 0.5911 0.2028 0.030 Uiso 1 calc . . R
H67B H 0.1218 0.5214 0.2227 0.030 Uiso 1 calc . . R
C26 C 0.6731(2) 0.0087(2) 0.17442(14) 0.0240(8) Uani 1 d . . .
H26A H 0.7223 -0.0137 0.2019 0.029 Uiso 1 calc . . R
H26B H 0.7084 0.0058 0.1412 0.029 Uiso 1 calc . . R
C4 C 1.1562(2) 0.3192(2) 0.24239(14) 0.0271(8) Uani 1 d . . .
H4A H 1.1885 0.3612 0.2256 0.033 Uiso 1 calc . . R
H4B H 1.1537 0.3275 0.2797 0.033 Uiso 1 calc . . R
C78 C 0.0906(2) 0.9008(2) 0.36887(13) 0.0198(7) Uani 1 d . . .
H78 H 0.0490 0.9453 0.3847 0.024 Uiso 1 calc . . R
C27 C 0.5950(3) -0.0439(2) 0.17330(15) 0.0289(9) Uani 1 d . . .
H27A H 0.6272 -0.1006 0.1655 0.035 Uiso 1 calc . . R
H27B H 0.5641 -0.0456 0.2075 0.035 Uiso 1 calc . . R
C71 C 0.4432(3) 0.6495(2) 0.16593(13) 0.0271(8) Uani 1 d . . .
H71A H 0.4819 0.5990 0.1515 0.032 Uiso 1 calc . . R
H71B H 0.3913 0.6755 0.1405 0.032 Uiso 1 calc . . R
C89 C 0.7306(3) 0.4724(2) 0.34909(16) 0.0319(9) Uani 1 d . . .
C47 C 0.8124(2) 0.7232(2) 0.36246(14) 0.0263(8) Uani 1 d . . .
H47A H 0.8396 0.7594 0.3849 0.032 Uiso 1 calc . . R
H47B H 0.8481 0.6660 0.3706 0.032 Uiso 1 calc . . R
C13 C 0.7330(2) 0.53574(19) 0.18316(13) 0.0215(8) Uani 1 d . . .
H13A H 0.6838 0.5394 0.1550 0.026 Uiso 1 calc . . R
H13B H 0.6964 0.5477 0.2155 0.026 Uiso 1 calc . . R
C40 C 0.6233(3) 0.0909(2) -0.02812(14) 0.0285(9) Uani 1 d . . .
H40 H 0.5699 0.1102 -0.0516 0.034 Uiso 1 calc . . R
C41 C 0.6621(3) 0.0078(2) -0.02113(14) 0.0336(9) Uani 1 d . . .
H41 H 0.6354 -0.0305 -0.0395 0.040 Uiso 1 calc . . R
C23 C 0.8185(3) 0.0748(2) 0.33515(14) 0.0348(9) Uani 1 d . . .
H23A H 0.8438 0.0178 0.3488 0.042 Uiso 1 calc . . R
H23B H 0.7595 0.0986 0.3554 0.042 Uiso 1 calc . . R
S7 S 0.96978(6) 0.90147(5) 0.16733(3) 0.01918(19) Uani 1 d . . .
S8 S 1.15946(6) 0.88721(5) 0.12629(3) 0.02121(19) Uani 1 d . . .
F19 F 0.81638(15) 0.84904(14) 0.13671(9) 0.0443(6) Uani 1 d . . .
F24 F 1.12089(15) 1.02932(12) 0.16852(9) 0.0408(6) Uani 1 d . . .
O17 O 1.11934(17) 0.92265(15) 0.07815(9) 0.0285(6) Uani 1 d . . .
O16 O 0.93770(16) 0.97583(14) 0.13637(9) 0.0262(6) Uani 1 d . . .
O18 O 1.24653(16) 0.82313(15) 0.12637(9) 0.0283(6) Uani 1 d . . .
F23 F 1.24263(16) 0.94285(14) 0.20345(9) 0.0431(6) Uani 1 d . . .
F20 F 0.94242(17) 0.82157(16) 0.08685(10) 0.0554(7) Uani 1 d . . .
F22 F 1.26144(17) 1.00197(15) 0.13047(9) 0.0519(7) Uani 1 d . . .
O15 O 0.93638(17) 0.89870(15) 0.21868(9) 0.0288(6) Uani 1 d . . .
N12 N 1.08382(19) 0.86117(16) 0.16584(10) 0.0205(6) Uani 1 d . . .
F21 F 0.94115(19) 0.75315(14) 0.15869(12) 0.0663(8) Uani 1 d . . .
C93 C 0.9151(3) 0.8260(2) 0.13567(17) 0.0339(10) Uani 1 d . . .
C94 C 1.1986(3) 0.9699(2) 0.15887(15) 0.0294(9) Uani 1 d . . .
S5 S 0.31001(6) 0.25781(5) 0.03073(3) 0.02205(19) Uani 1 d . . .
S6 S 0.29294(6) 0.42794(5) 0.03237(3) 0.02182(19) Uani 1 d . . .
F14 F 0.31212(16) 0.51969(13) 0.10818(8) 0.0380(5) Uani 1 d . . .
F13 F 0.17939(15) 0.47053(13) 0.11181(8) 0.0368(5) Uani 1 d . . .
F15 F 0.32146(16) 0.39264(13) 0.13148(8) 0.0361(5) Uani 1 d . . .
F17 F 0.37603(17) 0.29974(14) -0.05858(8) 0.0411(6) Uani 1 d . . .
O12 O 0.40789(17) 0.24328(15) 0.05261(9) 0.0320(6) Uani 1 d . . .
O14 O 0.39736(16) 0.41740(15) 0.02432(9) 0.0302(6) Uani 1 d . . .
F16 F 0.24342(17) 0.25161(13) -0.06266(8) 0.0409(6) Uani 1 d . . .
F18 F 0.38317(18) 0.17024(13) -0.04566(9) 0.0483(6) Uani 1 d . . .
N11 N 0.24783(19) 0.34869(16) 0.03101(11) 0.0215(6) Uani 1 d . . .
O11 O 0.24718(18) 0.20258(14) 0.04506(9) 0.0314(6) Uani 1 d . . .
O13 O 0.22778(17) 0.49381(14) 0.00503(9) 0.0300(6) Uani 1 d . . .
C91 C 0.3288(3) 0.2444(2) -0.03769(14) 0.0300(9) Uani 1 d . . .
C92 C 0.2755(3) 0.4533(2) 0.09955(14) 0.0276(8) Uani 1 d . . .
C21 C 0.8621(3) 0.2116(2) 0.31938(13) 0.0268(8) Uani 1 d . . .
H21A H 0.9155 0.2424 0.3225 0.032 Uiso 1 calc . . R
H21B H 0.8044 0.2393 0.3392 0.032 Uiso 1 calc . . R
C36 C 0.6430(2) 0.36162(19) 0.03479(12) 0.0189(7) Uani 1 d . . .
H36A H 0.5794 0.3855 0.0169 0.023 Uiso 1 calc . . R
H36B H 0.6866 0.4016 0.0307 0.023 Uiso 1 calc . . R
O2 O 0.46677(15) 0.64075(13) 0.40961(8) 0.0175(5) Uani 1 d . . D
H2 H 0.4915(16) 0.6250(18) 0.3802(5) 0.026 Uiso 1 d . . DR
O1 O 0.92058(16) 0.13536(13) 0.09038(9) 0.0222(5) Uani 1 d . . D
H1 H 0.9263(17) 0.0933(12) 0.1131(8) 0.033 Uiso 1 d . . DR
C44 C 0.5363(2) 0.6083(2) 0.45084(13) 0.0213(8) Uani 1 d . . D
H44A H 0.5623 0.5497 0.4468 0.032 Uiso 1 calc . . GR
H44B H 0.5025 0.6160 0.4839 0.032 Uiso 1 calc . . GR
H44C H 0.5913 0.6372 0.4498 0.032 Uiso 1 calc . . GR
C1 C 0.9940(3) 0.1102(2) 0.04988(14) 0.0318(9) Uani 1 d . . D
H1A H 0.9657 0.1326 0.0164 0.048 Uiso 1 calc . . GR
H1B H 1.0112 0.0503 0.0498 0.048 Uiso 1 calc . . GR
H1C H 1.0538 0.1312 0.0566 0.048 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 N6 2.040(2) . ?
Zn2 N7 2.106(3) . ?
Zn2 N5 2.160(3) . ?
Zn2 N8 2.202(2) . ?
Zn2 O2 2.034(2) . ?
Zn1 N4 2.112(3) . ?
Zn1 N2 2.025(2) . ?
Zn1 N1 2.093(3) . ?
Zn1 N3 2.216(3) . ?
Zn1 O1 2.074(2) . ?
P1 C14 1.847(3) . ?
P1 C8 1.876(3) . ?
P1 C2 1.854(3) . ?
S1 O4 1.429(2) . ?
S1 O3 1.427(2) . ?
S1 N9 1.582(3) . ?
S1 C87 1.826(4) . ?
S2 O6 1.429(2) . ?
S2 O5 1.427(2) . ?
S2 N9 1.572(3) . ?
S2 C88 1.826(4) . ?
P3 C57 1.844(3) . ?
P3 C45 1.860(3) . ?
P3 C51 1.870(3) . ?
S4 O10 1.426(2) . ?
S4 O9 1.429(2) . ?
S4 N10 1.580(3) . ?
S4 C90 1.843(4) . ?
S3 O7 1.436(2) . ?
S3 O8 1.426(2) . ?
S3 N10 1.576(3) . ?
S3 C89 1.840(4) . ?
P4 C75 1.854(3) . ?
P4 C63 1.856(3) . ?
P4 C69 1.847(3) . ?
P2 C31 1.838(3) . ?
P2 C19 1.861(3) . ?
P2 C25 1.869(3) . ?
F10 C90 1.324(4) . ?
F5 C88 1.327(4) . ?
F6 C88 1.336(4) . ?
F12 C90 1.319(4) . ?
N6 C75 1.361(4) . ?
N6 C79 1.349(4) . ?
F8 C89 1.317(4) . ?
N4 C14 1.359(4) . ?
N4 C18 1.337(4) . ?
N7 C82 1.335(4) . ?
N7 C86 1.355(4) . ?
F4 C88 1.329(4) . ?
N5 C57 1.365(4) . ?
N5 C61 1.346(4) . ?
N2 C31 1.363(4) . ?
N2 C35 1.347(4) . ?
N8 C81 1.474(4) . ?
N8 C62 1.472(4) . ?
N8 C80 1.475(4) . ?
C14 C15 1.381(4) . ?
F1 C87 1.333(4) . ?
F3 C87 1.320(4) . ?
F11 C90 1.324(4) . ?
N1 C39 1.351(4) . ?
N1 C43 1.348(4) . ?
N3 C37 1.473(4) . ?
N3 C38 1.464(4) . ?
N3 C36 1.478(4) . ?
C31 C32 1.387(4) . ?
F7 C89 1.325(4) . ?
C75 C76 1.382(4) . ?
C70 C69 1.542(4) . ?
C70 C71 1.526(5) . ?
F2 C87 1.330(4) . ?
C81 C82 1.511(4) . ?
C15 C16 1.384(5) . ?
C79 C80 1.506(4) . ?
C79 C78 1.393(4) . ?
C82 C83 1.387(4) . ?
C18 C37 1.514(4) . ?
C18 C17 1.386(4) . ?
C3 C2 1.518(4) . ?
C3 C4 1.534(4) . ?
C10 C8 1.528(4) . ?
C10 C11 1.530(4) . ?
C62 C61 1.509(4) . ?
C35 C34 1.390(4) . ?
C35 C36 1.511(4) . ?
C9 C8 1.531(4) . ?
C9 C13 1.532(4) . ?
C32 C33 1.385(4) . ?
C85 C86 1.376(4) . ?
C85 C84 1.383(4) . ?
C46 C45 1.537(4) . ?
C46 C47 1.537(4) . ?
C57 C58 1.390(4) . ?
C39 C38 1.500(5) . ?
C39 C40 1.386(5) . ?
C68 C63 1.537(4) . ?
C68 C67 1.537(4) . ?
C61 C60 1.390(4) . ?
C19 C24 1.538(4) . ?
C19 C20 1.528(4) . ?
C54 C55 1.524(5) . ?
C54 C53 1.530(5) . ?
C43 C42 1.378(5) . ?
C74 C73 1.526(4) . ?
C74 C69 1.538(4) . ?
C64 C65 1.524(5) . ?
C64 C63 1.534(4) . ?
C45 C50 1.533(4) . ?
C55 C56 1.530(4) . ?
C34 C33 1.385(4) . ?
F9 C89 1.309(4) . ?
C11 C12 1.518(4) . ?
C17 C16 1.389(5) . ?
C65 C66 1.520(5) . ?
C12 C13 1.530(4) . ?
C58 C59 1.383(4) . ?
C7 C2 1.538(4) . ?
C7 C6 1.534(4) . ?
C30 C25 1.543(4) . ?
C30 C29 1.532(4) . ?
C28 C29 1.517(5) . ?
C28 C27 1.520(5) . ?
C53 C52 1.529(4) . ?
C60 C59 1.371(5) . ?
C6 C5 1.516(5) . ?
C51 C56 1.536(4) . ?
C51 C52 1.536(4) . ?
C5 C4 1.532(5) . ?
C24 C23 1.521(5) . ?
C50 C49 1.518(5) . ?
C84 C83 1.381(4) . ?
C77 C76 1.386(4) . ?
C77 C78 1.387(4) . ?
C73 C72 1.510(5) . ?
C25 C26 1.521(4) . ?
C49 C48 1.524(5) . ?
C42 C41 1.384(5) . ?
C20 C21 1.538(5) . ?
C72 C71 1.524(5) . ?
C66 C67 1.521(5) . ?
C22 C23 1.522(5) . ?
C22 C21 1.522(5) . ?
C48 C47 1.522(5) . ?
C26 C27 1.527(5) . ?
C40 C41 1.381(5) . ?
S7 O16 1.434(2) . ?
S7 O15 1.416(2) . ?
S7 N12 1.575(3) . ?
S7 C93 1.828(4) . ?
S8 O17 1.420(2) . ?
S8 O18 1.430(2) . ?
S8 N12 1.575(3) . ?
S8 C94 1.831(4) . ?
F19 C93 1.335(4) . ?
F24 C94 1.331(4) . ?
F23 C94 1.325(4) . ?
F20 C93 1.328(5) . ?
F22 C94 1.319(4) . ?
F21 C93 1.308(4) . ?
S5 O12 1.433(2) . ?
S5 N11 1.579(3) . ?
S5 O11 1.429(2) . ?
S5 C91 1.820(4) . ?
S6 O14 1.429(2) . ?
S6 N11 1.578(3) . ?
S6 O13 1.425(2) . ?
S6 C92 1.826(4) . ?
F14 C92 1.340(4) . ?
F13 C92 1.337(4) . ?
F15 C92 1.329(4) . ?
F17 C91 1.333(4) . ?
F16 C91 1.325(4) . ?
F18 C91 1.332(4) . ?
O2 C44 1.446(4) . ?
O1 C1 1.476(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Zn2 N7 108.15(10) . . ?
N6 Zn2 N5 108.74(10) . . ?
N6 Zn2 N8 79.03(10) . . ?
N7 Zn2 N5 128.78(10) . . ?
N7 Zn2 N8 77.71(9) . . ?
N5 Zn2 N8 75.82(9) . . ?
O2 Zn2 N6 135.21(9) . . ?
O2 Zn2 N7 88.89(9) . . ?
O2 Zn2 N5 89.16(9) . . ?
O2 Zn2 N8 145.75(9) . . ?
N4 Zn1 N3 74.35(9) . . ?
N2 Zn1 N4 104.50(10) . . ?
N2 Zn1 N1 113.33(10) . . ?
N2 Zn1 N3 79.53(10) . . ?
N2 Zn1 O1 134.31(10) . . ?
N1 Zn1 N4 127.41(10) . . ?
N1 Zn1 N3 78.04(10) . . ?
O1 Zn1 N4 86.66(9) . . ?
O1 Zn1 N1 91.62(10) . . ?
O1 Zn1 N3 145.14(9) . . ?
C14 P1 C8 94.86(14) . . ?
C14 P1 C2 102.25(14) . . ?
C2 P1 C8 106.03(14) . . ?
O4 S1 N9 116.48(14) . . ?
O4 S1 C87 104.05(16) . . ?
O3 S1 O4 118.69(15) . . ?
O3 S1 N9 108.39(14) . . ?
O3 S1 C87 104.14(16) . . ?
N9 S1 C87 102.96(16) . . ?
O6 S2 N9 116.93(14) . . ?
O6 S2 C88 104.22(15) . . ?
O5 S2 O6 118.39(15) . . ?
O5 S2 N9 109.28(14) . . ?
O5 S2 C88 103.99(15) . . ?
N9 S2 C88 101.52(16) . . ?
C57 P3 C45 103.35(15) . . ?
C57 P3 C51 101.28(14) . . ?
C45 P3 C51 101.66(14) . . ?
O10 S4 O9 119.01(15) . . ?
O10 S4 N10 116.21(15) . . ?
O10 S4 C90 104.38(16) . . ?
O9 S4 N10 107.68(15) . . ?
O9 S4 C90 103.83(16) . . ?
N10 S4 C90 103.77(15) . . ?
O7 S3 N10 107.68(14) . . ?
O7 S3 C89 102.55(15) . . ?
O8 S3 O7 119.17(15) . . ?
O8 S3 N10 116.21(15) . . ?
O8 S3 C89 105.08(16) . . ?
N10 S3 C89 104.08(17) . . ?
C75 P4 C63 101.81(14) . . ?
C69 P4 C75 102.93(14) . . ?
C69 P4 C63 103.73(14) . . ?
C31 P2 C19 103.68(14) . . ?
C31 P2 C25 100.96(14) . . ?
C19 P2 C25 102.92(14) . . ?
C75 N6 Zn2 124.7(2) . . ?
C79 N6 Zn2 114.7(2) . . ?
C79 N6 C75 120.3(3) . . ?
C14 N4 Zn1 124.2(2) . . ?
C18 N4 Zn1 113.0(2) . . ?
C18 N4 C14 120.1(3) . . ?
C82 N7 Zn2 116.4(2) . . ?
C82 N7 C86 118.6(3) . . ?
C86 N7 Zn2 124.5(2) . . ?
C57 N5 Zn2 127.0(2) . . ?
C61 N5 Zn2 111.9(2) . . ?
C61 N5 C57 119.3(3) . . ?
C31 N2 Zn1 123.1(2) . . ?
C35 N2 Zn1 115.3(2) . . ?
C35 N2 C31 121.1(3) . . ?
C81 N8 Zn2 109.04(18) . . ?
C81 N8 C80 111.9(2) . . ?
C62 N8 Zn2 104.81(18) . . ?
C62 N8 C81 113.3(2) . . ?
C62 N8 C80 112.8(2) . . ?
C80 N8 Zn2 104.20(18) . . ?
N4 C14 P1 111.9(2) . . ?
N4 C14 C15 120.2(3) . . ?
C15 C14 P1 127.4(2) . . ?
C39 N1 Zn1 116.3(2) . . ?
C43 N1 Zn1 125.7(2) . . ?
C43 N1 C39 118.0(3) . . ?
C37 N3 Zn1 104.61(18) . . ?
C37 N3 C36 113.5(2) . . ?
C38 N3 Zn1 107.23(19) . . ?
C38 N3 C37 112.6(2) . . ?
C38 N3 C36 113.4(2) . . ?
C36 N3 Zn1 104.53(18) . . ?
N2 C31 P2 110.9(2) . . ?
N2 C31 C32 119.8(3) . . ?
C32 C31 P2 129.3(2) . . ?
N6 C75 P4 111.5(2) . . ?
N6 C75 C76 120.7(3) . . ?
C76 C75 P4 127.7(2) . . ?
C71 C70 C69 111.5(3) . . ?
S2 N9 S1 124.50(17) . . ?
N8 C81 C82 111.5(2) . . ?
C14 C15 C16 119.6(3) . . ?
N6 C79 C80 117.1(3) . . ?
N6 C79 C78 121.0(3) . . ?
C78 C79 C80 121.8(3) . . ?
N7 C82 C81 117.6(3) . . ?
N7 C82 C83 121.9(3) . . ?
C83 C82 C81 120.5(3) . . ?
N4 C18 C37 115.5(3) . . ?
N4 C18 C17 121.9(3) . . ?
C17 C18 C37 122.5(3) . . ?
S3 N10 S4 124.82(17) . . ?
C2 C3 C4 111.7(3) . . ?
C8 C10 C11 111.2(3) . . ?
N8 C62 C61 111.0(3) . . ?
N2 C35 C34 120.5(3) . . ?
N2 C35 C36 117.3(3) . . ?
C34 C35 C36 122.0(3) . . ?
C8 C9 C13 111.1(3) . . ?
C33 C32 C31 119.6(3) . . ?
C10 C8 P1 116.9(2) . . ?
C10 C8 C9 110.5(3) . . ?
C9 C8 P1 111.9(2) . . ?
N3 C37 C18 110.0(3) . . ?
C86 C85 C84 118.9(3) . . ?
N8 C80 C79 110.4(2) . . ?
C45 C46 C47 111.6(3) . . ?
N5 C57 P3 114.1(2) . . ?
N5 C57 C58 120.0(3) . . ?
C58 C57 P3 125.9(2) . . ?
N1 C39 C38 116.6(3) . . ?
N1 C39 C40 121.3(3) . . ?
C40 C39 C38 122.1(3) . . ?
C67 C68 C63 110.0(3) . . ?
N5 C61 C62 116.8(3) . . ?
N5 C61 C60 122.2(3) . . ?
C60 C61 C62 120.9(3) . . ?
C24 C19 P2 109.6(2) . . ?
C20 C19 P2 109.6(2) . . ?
C20 C19 C24 110.8(3) . . ?
C55 C54 C53 110.5(3) . . ?
N1 C43 C42 123.5(3) . . ?
F5 C88 S2 110.3(2) . . ?
F5 C88 F6 107.4(3) . . ?
F5 C88 F4 108.2(3) . . ?
F6 C88 S2 111.5(2) . . ?
F4 C88 S2 111.4(2) . . ?
F4 C88 F6 107.9(3) . . ?
C73 C74 C69 112.6(3) . . ?
N7 C86 C85 122.3(3) . . ?
C65 C64 C63 111.5(3) . . ?
C46 C45 P3 110.4(2) . . ?
C50 C45 P3 109.4(2) . . ?
C50 C45 C46 110.0(3) . . ?
C54 C55 C56 111.0(3) . . ?
C33 C34 C35 119.1(3) . . ?
C12 C11 C10 111.8(3) . . ?
N3 C38 C39 112.2(3) . . ?
C18 C17 C16 118.1(3) . . ?
C66 C65 C64 111.9(3) . . ?
C68 C63 P4 118.2(2) . . ?
C64 C63 P4 111.3(2) . . ?
C64 C63 C68 109.7(3) . . ?
C11 C12 C13 111.4(3) . . ?
F1 C87 S1 109.4(3) . . ?
F3 C87 S1 112.1(3) . . ?
F3 C87 F1 108.0(3) . . ?
F3 C87 F2 108.2(3) . . ?
F2 C87 S1 111.5(2) . . ?
F2 C87 F1 107.5(3) . . ?
C59 C58 C57 119.9(3) . . ?
C6 C7 C2 111.0(3) . . ?
C3 C2 P1 111.9(2) . . ?
C3 C2 C7 110.3(3) . . ?
C7 C2 P1 107.5(2) . . ?
C29 C30 C25 111.2(3) . . ?
C29 C28 C27 110.4(3) . . ?
C52 C53 C54 111.4(3) . . ?
C59 C60 C61 118.5(3) . . ?
C5 C6 C7 111.7(3) . . ?
C56 C51 P3 111.0(2) . . ?
C56 C51 C52 110.5(3) . . ?
C52 C51 P3 117.9(2) . . ?
C55 C56 C51 111.5(3) . . ?
F10 C90 S4 111.2(2) . . ?
F10 C90 F11 108.4(3) . . ?
F12 C90 S4 111.7(2) . . ?
F12 C90 F10 108.0(3) . . ?
F12 C90 F11 108.1(3) . . ?
F11 C90 S4 109.3(2) . . ?
C15 C16 C17 119.7(3) . . ?
C6 C5 C4 111.2(3) . . ?
C23 C24 C19 111.7(3) . . ?
C53 C52 C51 111.2(3) . . ?
C32 C33 C34 119.8(3) . . ?
C49 C50 C45 111.6(3) . . ?
C83 C84 C85 119.0(3) . . ?
C60 C59 C58 119.7(3) . . ?
C84 C83 C82 119.3(3) . . ?
C76 C77 C78 120.0(3) . . ?
C72 C73 C74 110.7(3) . . ?
C30 C25 P2 114.2(2) . . ?
C26 C25 P2 108.5(2) . . ?
C26 C25 C30 110.0(3) . . ?
C50 C49 C48 111.3(3) . . ?
C70 C69 P4 109.3(2) . . ?
C74 C69 P4 109.1(2) . . ?
C74 C69 C70 110.4(3) . . ?
C43 C42 C41 118.3(3) . . ?
C19 C20 C21 112.0(3) . . ?
C75 C76 C77 119.2(3) . . ?
C73 C72 C71 111.6(3) . . ?
C65 C66 C67 111.7(3) . . ?
C21 C22 C23 110.2(3) . . ?
C47 C48 C49 111.5(3) . . ?
C28 C29 C30 111.5(3) . . ?
C66 C67 C68 111.5(3) . . ?
C25 C26 C27 112.2(3) . . ?
C5 C4 C3 110.9(3) . . ?
C77 C78 C79 118.7(3) . . ?
C28 C27 C26 111.0(3) . . ?
C72 C71 C70 111.3(3) . . ?
F8 C89 S3 111.2(2) . . ?
F8 C89 F7 107.1(3) . . ?
F7 C89 S3 109.3(3) . . ?
F9 C89 S3 111.9(3) . . ?
F9 C89 F8 107.6(3) . . ?
F9 C89 F7 109.5(3) . . ?
C48 C47 C46 111.3(3) . . ?
C12 C13 C9 110.6(3) . . ?
C41 C40 C39 120.1(3) . . ?
C40 C41 C42 118.8(3) . . ?
C24 C23 C22 111.8(3) . . ?
O16 S7 N12 116.33(14) . . ?
O16 S7 C93 104.26(17) . . ?
O15 S7 O16 118.32(15) . . ?
O15 S7 N12 109.31(14) . . ?
O15 S7 C93 104.61(18) . . ?
N12 S7 C93 101.71(16) . . ?
O17 S8 O18 118.18(14) . . ?
O17 S8 N12 116.37(14) . . ?
O17 S8 C94 105.66(16) . . ?
O18 S8 N12 108.45(15) . . ?
O18 S8 C94 104.31(15) . . ?
N12 S8 C94 101.75(16) . . ?
S8 N12 S7 124.75(17) . . ?
F19 C93 S7 109.2(2) . . ?
F20 C93 S7 110.7(3) . . ?
F20 C93 F19 108.0(3) . . ?
F21 C93 S7 111.5(3) . . ?
F21 C93 F19 108.5(3) . . ?
F21 C93 F20 109.0(3) . . ?
F24 C94 S8 110.9(2) . . ?
F23 C94 S8 111.2(3) . . ?
F23 C94 F24 107.4(3) . . ?
F22 C94 S8 110.9(3) . . ?
F22 C94 F24 108.3(3) . . ?
F22 C94 F23 108.0(3) . . ?
O12 S5 N11 116.30(15) . . ?
O12 S5 C91 105.04(16) . . ?
N11 S5 C91 101.79(16) . . ?
O11 S5 O12 118.61(16) . . ?
O11 S5 N11 109.10(14) . . ?
O11 S5 C91 103.61(16) . . ?
O14 S6 N11 116.82(15) . . ?
O14 S6 C92 104.83(16) . . ?
N11 S6 C92 101.63(15) . . ?
O13 S6 O14 118.63(15) . . ?
O13 S6 N11 108.68(15) . . ?
O13 S6 C92 103.80(16) . . ?
S6 N11 S5 125.30(17) . . ?
F17 C91 S5 111.1(3) . . ?
F16 C91 S5 111.6(2) . . ?
F16 C91 F17 108.0(3) . . ?
F16 C91 F18 107.5(3) . . ?
F18 C91 S5 110.6(3) . . ?
F18 C91 F17 107.8(3) . . ?
F14 C92 S6 109.9(2) . . ?
F13 C92 S6 111.5(2) . . ?
F13 C92 F14 107.4(3) . . ?
F15 C92 S6 112.1(2) . . ?
F15 C92 F14 107.7(3) . . ?
F15 C92 F13 108.0(3) . . ?
C22 C21 C20 111.0(3) . . ?
N3 C36 C35 111.8(3) . . ?
C44 O2 Zn2 122.84(18) . . ?
C1 O1 Zn1 120.92(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

