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#                                CCDC 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
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#  as required by the journal to which it was submitted.
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data_x13195

_audit_creation_method           SHELXL-2013

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H46 Cl4 N2 O2 P2 Zn2, C5 H5 N, C2 H3 N'
_chemical_formula_sum            'C61 H54 Cl4 N4 O2 P2 Zn2'
_chemical_formula_weight         1209.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.4064(2)
_cell_length_b                   17.4016(3)
_cell_length_c                   25.8891(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5589.23(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9537
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      68.35

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             2488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.730
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2013)'

_exptl_special_details           
; 
The crystal was mounted on a fine glass fibre in polyisobutene oil, 
directly into the cold stream of a nitrogen-based cryostat, according 
to established methods (Hope, 1994; Parkin & Hope, 1998).
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus rotating anode'
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 5.6
_diffrn_reflns_number            65905
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.060
_diffrn_reflns_theta_max         68.341
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             9999
_reflns_number_gt                9769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_max     0.966
_reflns_Friedel_fraction_full    0.975

_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.
;

_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELX (Sheldrick, 2008) and local procedures'

_refine_special_details          
; 
Refinement progress was checked using routines in Platon (Spek, 2009), by an 
R-tensor (Parkin, 2000), and finally by the IUCr utility checkCIF. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+4.9851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4301 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.011(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9999
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Zn1 Zn 0.28492(4) 0.31094(3) 0.37973(2) 0.02348(14) Uani 1 1 d . . . . .
Zn2 Zn -0.03003(4) 0.56989(3) 0.43296(2) 0.02052(13) Uani 1 1 d . . . . .
Cl1 Cl 0.25381(8) 0.21197(6) 0.32626(4) 0.0288(2) Uani 1 1 d . . . . .
Cl2 Cl 0.39298(8) 0.40223(7) 0.34531(5) 0.0323(2) Uani 1 1 d . . . . .
Cl3 Cl -0.12058(8) 0.48124(6) 0.47765(4) 0.0294(2) Uani 1 1 d . . . . .
Cl4 Cl -0.11987(8) 0.61732(6) 0.36481(4) 0.0276(2) Uani 1 1 d . . . . .
P1 P 0.12949(9) 0.32595(7) 0.67785(4) 0.0258(2) Uani 1 1 d . . . . .
P2 P 0.52215(8) 0.61565(6) 0.58932(4) 0.01658(19) Uani 1 1 d . . . . .
N1 N 0.1471(3) 0.3593(2) 0.40811(13) 0.0209(7) Uani 1 1 d . . . . .
N2 N 0.1159(3) 0.5334(2) 0.40578(12) 0.0188(7) Uani 1 1 d . . . . .
O1 O 0.3330(2) 0.26925(19) 0.44556(12) 0.0278(7) Uani 1 1 d . . . . .
O2 O 0.0312(2) 0.64675(17) 0.47848(11) 0.0218(6) Uani 1 1 d . . . . .
C1 C 0.2748(3) 0.2651(2) 0.48639(16) 0.0231(9) Uani 1 1 d . . . . .
C2 C 0.3108(4) 0.2190(3) 0.52792(18) 0.0280(9) Uani 1 1 d . . . . .
H2A H 0.3760 0.1909 0.5240 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2553(4) 0.2133(3) 0.57363(18) 0.0301(10) Uani 1 1 d . . . . .
H3A H 0.2823 0.1808 0.6001 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1599(4) 0.2543(3) 0.58229(17) 0.0279(10) Uani 1 1 d . . . . .
C5 C 0.1210(3) 0.2991(3) 0.54246(17) 0.0263(9) Uani 1 1 d . . . . .
H5A H 0.0560 0.3269 0.5475 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1744(3) 0.3049(2) 0.49458(16) 0.0222(8) Uani 1 1 d . . . . .
C7 C 0.1190(3) 0.3498(2) 0.45554(16) 0.0213(8) Uani 1 1 d . . . . .
H7A H 0.0548 0.3750 0.4662 0.026 Uiso 1 1 calc R U . . .
C8 C 0.0748(3) 0.4031(2) 0.37430(16) 0.0215(8) Uani 1 1 d . . . . .
H8A H 0.0040 0.4089 0.3915 0.026 Uiso 1 1 calc R U . . .
H8B H 0.0634 0.3739 0.3419 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1190(3) 0.4821(2) 0.36126(15) 0.0209(8) Uani 1 1 d . . . . .
H9A H 0.1944 0.4770 0.3491 0.025 Uiso 1 1 calc R U . . .
H9B H 0.0761 0.5047 0.3328 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2049(3) 0.5574(2) 0.42513(15) 0.0211(8) Uani 1 1 d . . . . .
H10A H 0.2691 0.5386 0.4097 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2182(3) 0.6104(2) 0.46829(15) 0.0189(8) Uani 1 1 d . . . . .
C12 C 0.3247(3) 0.6218(2) 0.48539(15) 0.0193(8) Uani 1 1 d . . . . .
H12A H 0.3816 0.5956 0.4683 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3493(3) 0.6699(2) 0.52632(15) 0.0187(8) Uani 1 1 d . . . . .
C14 C 0.2653(3) 0.7115(2) 0.54913(15) 0.0214(8) Uani 1 1 d . . . . .
H14A H 0.2806 0.7462 0.5765 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1605(3) 0.7026(2) 0.53230(16) 0.0205(8) Uani 1 1 d . . . . .
H15A H 0.1053 0.7317 0.5484 0.025 Uiso 1 1 calc R U . . .
C16 C 0.1322(3) 0.6516(2) 0.49190(15) 0.0195(8) Uani 1 1 d . . . . .
C17 C 0.1002(4) 0.2484(3) 0.63352(18) 0.0324(10) Uani 1 1 d . . . . .
H17A H 0.1194 0.1990 0.6502 0.039 Uiso 1 1 calc R U . . .
H17B H 0.0217 0.2476 0.6266 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2697(4) 0.3278(3) 0.69669(18) 0.0288(9) Uani 1 1 d . . . . .
C19 C 0.3508(4) 0.3307(3) 0.6594(2) 0.0335(10) Uani 1 1 d . . . . .
H19A H 0.3329 0.3326 0.6237 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4583(4) 0.3308(3) 0.6749(3) 0.0428(13) Uani 1 1 d . . . . .
H20A H 0.5140 0.3314 0.6497 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4841(4) 0.3302(3) 0.7265(3) 0.0532(17) Uani 1 1 d . . . . .
H21A H 0.5576 0.3299 0.7367 0.064 Uiso 1 1 calc R U . . .
C22 C 0.4052(5) 0.3300(3) 0.7629(2) 0.0500(16) Uani 1 1 d . . . . .
H22A H 0.4242 0.3312 0.7985 0.060 Uiso 1 1 calc R U . . .
C23 C 0.2966(4) 0.3281(3) 0.7489(2) 0.0378(12) Uani 1 1 d . . . . .
H23A H 0.2419 0.3271 0.7745 0.045 Uiso 1 1 calc R U . . .
C24 C 0.0464(4) 0.3180(3) 0.73465(18) 0.0357(11) Uani 1 1 d . . . . .
C25 C 0.0373(6) 0.3813(4) 0.7664(2) 0.0554(17) Uani 1 1 d . . . . .
H25A H 0.0726 0.4278 0.7571 0.066 Uiso 1 1 calc R U . . .
C26 C -0.0214(7) 0.3784(5) 0.8108(3) 0.071(2) Uani 1 1 d . . . . .
H26A H -0.0231 0.4210 0.8337 0.085 Uiso 1 1 calc R U . . .
C27 C -0.0785(5) 0.3121(5) 0.8218(2) 0.0595(18) Uani 1 1 d . . . . .
H27A H -0.1250 0.3109 0.8509 0.071 Uiso 1 1 calc R U . . .
C28 C -0.0687(4) 0.2474(4) 0.7910(2) 0.0508(17) Uani 1 1 d . . . . .
H28A H -0.1050 0.2013 0.8000 0.061 Uiso 1 1 calc R U . . .
C29 C -0.0050(4) 0.2502(4) 0.7464(2) 0.0407(13) Uani 1 1 d . . . . .
H29A H 0.0026 0.2064 0.7248 0.049 Uiso 1 1 calc R U . . .
C30 C 0.0939(3) 0.4140(3) 0.64679(16) 0.0277(10) Uani 1 1 d . . . . .
C31 C 0.1693(4) 0.4694(3) 0.6344(2) 0.0357(11) Uani 1 1 d . . . . .
H31A H 0.2426 0.4624 0.6440 0.043 Uiso 1 1 calc R U . . .
C32 C 0.1384(4) 0.5349(3) 0.6081(2) 0.0426(13) Uani 1 1 d . . . . .
H32A H 0.1906 0.5729 0.5997 0.051 Uiso 1 1 calc R U . . .
C33 C 0.0330(4) 0.5453(4) 0.5939(2) 0.0421(13) Uani 1 1 d . . . . .
H33A H 0.0123 0.5900 0.5752 0.051 Uiso 1 1 calc R U . . .
C34 C -0.0429(4) 0.4910(4) 0.6068(2) 0.0415(13) Uani 1 1 d . . . . .
H34A H -0.1161 0.4989 0.5974 0.050 Uiso 1 1 calc R U . . .
C35 C -0.0139(4) 0.4243(3) 0.63364(19) 0.0361(11) Uani 1 1 d . . . . .
H35A H -0.0666 0.3870 0.6426 0.043 Uiso 1 1 calc R U . . .
C36 C 0.4649(3) 0.6822(2) 0.54268(15) 0.0206(8) Uani 1 1 d . . . . .
H36A H 0.4708 0.7347 0.5572 0.025 Uiso 1 1 calc R U . . .
H36B H 0.5104 0.6807 0.5113 0.025 Uiso 1 1 calc R U . . .
C37 C 0.5223(3) 0.5193(2) 0.56511(16) 0.0218(8) Uani 1 1 d . . . . .
C38 C 0.4241(4) 0.4859(3) 0.55271(17) 0.0258(9) Uani 1 1 d . . . . .
H38A H 0.3590 0.5131 0.5590 0.031 Uiso 1 1 calc R U . . .
C39 C 0.4208(5) 0.4132(3) 0.5313(2) 0.0399(12) Uani 1 1 d . . . . .
H39A H 0.3537 0.3907 0.5221 0.048 Uiso 1 1 calc R U . . .
C40 C 0.5159(5) 0.3735(3) 0.5232(3) 0.0584(18) Uani 1 1 d . . . . .
H40A H 0.5142 0.3240 0.5077 0.070 Uiso 1 1 calc R U . . .
C41 C 0.6123(5) 0.4052(4) 0.5376(3) 0.069(2) Uani 1 1 d . . . . .
H41A H 0.6767 0.3763 0.5335 0.082 Uiso 1 1 calc R U . . .
C42 C 0.6174(4) 0.4790(3) 0.5579(3) 0.0432(13) Uani 1 1 d . . . . .
H42A H 0.6848 0.5014 0.5667 0.052 Uiso 1 1 calc R U . . .
C43 C 0.4463(3) 0.6166(2) 0.64843(15) 0.0195(8) Uani 1 1 d . . . . .
C44 C 0.4270(4) 0.5491(3) 0.67492(17) 0.0266(9) Uani 1 1 d . . . . .
H44A H 0.4569 0.5021 0.6629 0.032 Uiso 1 1 calc R U . . .
C45 C 0.3637(4) 0.5500(3) 0.71929(17) 0.0336(11) Uani 1 1 d . . . . .
H45A H 0.3498 0.5037 0.7375 0.040 Uiso 1 1 calc R U . . .
C46 C 0.3212(4) 0.6187(3) 0.73676(17) 0.0321(11) Uani 1 1 d . . . . .
H46A H 0.2762 0.6193 0.7664 0.039 Uiso 1 1 calc R U . . .
C47 C 0.3440(3) 0.6865(3) 0.71115(17) 0.0297(10) Uani 1 1 d . . . . .
H47A H 0.3173 0.7338 0.7243 0.036 Uiso 1 1 calc R U . . .
C48 C 0.4054(3) 0.6860(3) 0.66670(16) 0.0234(8) Uani 1 1 d . . . . .
H48A H 0.4196 0.7325 0.6487 0.028 Uiso 1 1 calc R U . . .
C49 C 0.6573(3) 0.6482(2) 0.59953(15) 0.0194(8) Uani 1 1 d . . . . .
C50 C 0.7248(3) 0.6550(2) 0.55674(16) 0.0224(8) Uani 1 1 d . . . . .
H50A H 0.6998 0.6402 0.5235 0.027 Uiso 1 1 calc R U . . .
C51 C 0.8288(3) 0.6837(3) 0.56281(17) 0.0241(8) Uani 1 1 d . . . . .
H51A H 0.8749 0.6889 0.5337 0.029 Uiso 1 1 calc R U . . .
C52 C 0.8643(3) 0.7044(3) 0.61095(19) 0.0314(10) Uani 1 1 d . . . . .
H52A H 0.9352 0.7242 0.6150 0.038 Uiso 1 1 calc R U . . .
C53 C 0.7986(3) 0.6971(3) 0.65380(18) 0.0339(11) Uani 1 1 d . . . . .
H53A H 0.8245 0.7114 0.6870 0.041 Uiso 1 1 calc R U . . .
C54 C 0.6939(3) 0.6684(3) 0.64811(17) 0.0269(9) Uani 1 1 d . . . . .
H54A H 0.6483 0.6629 0.6774 0.032 Uiso 1 1 calc R U . . .
N1A N 0.5920(4) 0.6019(3) 0.44209(17) 0.0420(10) Uani 1 1 d . . . . .
C1A C 0.6190(4) 0.5461(3) 0.42397(19) 0.0380(12) Uani 1 1 d . . . . .
C2A C 0.6545(5) 0.4763(4) 0.3989(3) 0.0529(16) Uani 1 1 d . . . . .
H2A1 H 0.5915 0.4467 0.3877 0.079 Uiso 1 1 calc R U . . .
H2A2 H 0.6971 0.4456 0.4232 0.079 Uiso 1 1 calc R U . . .
H2A3 H 0.6988 0.4893 0.3688 0.079 Uiso 1 1 calc R U . . .
N1P N 0.2033(4) 0.1246(3) 0.7203(2) 0.0530(13) Uani 1 1 d . . . . .
C1P C 0.1500(6) 0.0685(5) 0.7435(3) 0.0621(18) Uani 1 1 d . . . . .
H1PB H 0.0743 0.0727 0.7482 0.075 Uiso 1 1 calc R U . . .
C2P C 0.2044(7) 0.0026(5) 0.7613(3) 0.070(2) Uani 1 1 d . . . . .
H2PA H 0.1646 -0.0367 0.7782 0.084 Uiso 1 1 calc R U . . .
C3P C 0.3071(7) -0.0055(5) 0.7553(3) 0.072(2) Uani 1 1 d . . . . .
H3PA H 0.3436 -0.0503 0.7668 0.086 Uiso 1 1 calc R U . . .
C4P C 0.3632(6) 0.0557(5) 0.7307(3) 0.0641(18) Uani 1 1 d . . . . .
H4PA H 0.4390 0.0531 0.7257 0.077 Uiso 1 1 calc R U . . .
C5P C 0.3069(5) 0.1177(4) 0.7144(2) 0.0493(14) Uani 1 1 d . . . . .
H5PA H 0.3450 0.1583 0.6980 0.059 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
Zn1 O1 1.946(3) . ?
Zn1 N1 2.042(3) . ?
Zn1 Cl1 2.2431(12) . ?
Zn1 Cl2 2.2616(13) . ?
Zn2 O2 1.938(3) . ?
Zn2 N2 2.043(3) . ?
Zn2 Cl3 2.2317(12) . ?
Zn2 Cl4 2.2442(11) . ?
P1 C30 1.786(5) . ?
P1 C24 1.801(5) . ?
P1 C18 1.806(5) . ?
P1 C17 1.809(5) . ?
P2 C49 1.790(4) . ?
P2 C37 1.791(4) . ?
P2 C43 1.797(4) . ?
P2 C36 1.818(4) . ?
N1 C7 1.287(5) . ?
N1 C8 1.467(5) . ?
N2 C10 1.282(5) . ?
N2 C9 1.459(5) . ?
O1 C1 1.282(5) . ?
O2 C16 1.304(5) . ?
C1 C2 1.414(6) . ?
C1 C6 1.441(6) . ?
C2 C3 1.373(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.400(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(6) . ?
C4 C17 1.523(6) . ?
C5 C6 1.409(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.450(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.519(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.458(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.407(5) . ?
C11 C16 1.423(6) . ?
C12 C13 1.385(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.399(6) . ?
C13 C36 1.511(5) . ?
C14 C15 1.380(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.416(6) . ?
C15 H15A 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.392(7) . ?
C18 C19 1.396(7) . ?
C19 C20 1.392(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.372(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.361(10) . ?
C21 H21A 0.9500 . ?
C22 C23 1.395(7) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C29 1.375(8) . ?
C24 C25 1.379(9) . ?
C25 C26 1.362(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.384(11) . ?
C26 H26A 0.9500 . ?
C27 C28 1.385(10) . ?
C27 H27A 0.9500 . ?
C28 C29 1.399(8) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.381(7) . ?
C30 C35 1.392(6) . ?
C31 C32 1.383(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.371(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.375(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.399(7) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.384(6) . ?
C37 C38 1.388(6) . ?
C38 C39 1.382(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.383(9) . ?
C39 H39A 0.9500 . ?
C40 C41 1.369(10) . ?
C40 H40A 0.9500 . ?
C41 C42 1.389(8) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.381(6) . ?
C43 C48 1.394(6) . ?
C44 C45 1.391(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.382(7) . ?
C45 H45A 0.9500 . ?
C46 C47 1.384(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.380(6) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C54 1.382(6) . ?
C49 C50 1.393(6) . ?
C50 C51 1.393(6) . ?
C50 H50A 0.9500 . ?
C51 C52 1.370(7) . ?
C51 H51A 0.9500 . ?
C52 C53 1.382(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.400(6) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
N1A C1A 1.128(7) . ?
C1A C2A 1.446(8) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
N1P C5P 1.300(8) . ?
N1P C1P 1.324(9) . ?
C1P C2P 1.408(11) . ?
C1P H1PB 0.9500 . ?
C2P C3P 1.291(11) . ?
C2P H2PA 0.9500 . ?
C3P C4P 1.423(12) . ?
C3P H3PA 0.9500 . ?
C4P C5P 1.352(10) . ?
C4P H4PA 0.9500 . ?
C5P H5PA 0.9500 . ?

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
O1 Zn1 N1 95.47(14) . . ?
O1 Zn1 Cl1 107.88(10) . . ?
N1 Zn1 Cl1 113.22(10) . . ?
O1 Zn1 Cl2 115.15(11) . . ?
N1 Zn1 Cl2 110.41(11) . . ?
Cl1 Zn1 Cl2 113.46(5) . . ?
O2 Zn2 N2 94.39(13) . . ?
O2 Zn2 Cl3 111.04(9) . . ?
N2 Zn2 Cl3 114.21(10) . . ?
O2 Zn2 Cl4 114.76(9) . . ?
N2 Zn2 Cl4 106.47(10) . . ?
Cl3 Zn2 Cl4 114.32(5) . . ?
C30 P1 C24 107.0(2) . . ?
C30 P1 C18 110.1(2) . . ?
C24 P1 C18 109.4(2) . . ?
C30 P1 C17 107.8(2) . . ?
C24 P1 C17 110.2(2) . . ?
C18 P1 C17 112.2(2) . . ?
C49 P2 C37 110.28(19) . . ?
C49 P2 C43 111.23(18) . . ?
C37 P2 C43 107.88(19) . . ?
C49 P2 C36 105.22(19) . . ?
C37 P2 C36 111.41(19) . . ?
C43 P2 C36 110.84(19) . . ?
C7 N1 C8 118.1(3) . . ?
C7 N1 Zn1 121.1(3) . . ?
C8 N1 Zn1 120.7(3) . . ?
C10 N2 C9 119.0(3) . . ?
C10 N2 Zn2 121.8(3) . . ?
C9 N2 Zn2 119.0(2) . . ?
C1 O1 Zn1 124.8(3) . . ?
C16 O2 Zn2 125.7(3) . . ?
O1 C1 C2 118.7(4) . . ?
O1 C1 C6 125.5(4) . . ?
C2 C1 C6 115.7(4) . . ?
C3 C2 C1 122.5(4) . . ?
C3 C2 H2A 118.7 . . ?
C1 C2 H2A 118.7 . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 117.6(4) . . ?
C5 C4 C17 121.3(4) . . ?
C3 C4 C17 121.1(4) . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C5 C6 C1 120.1(4) . . ?
C5 C6 C7 115.4(4) . . ?
C1 C6 C7 124.5(4) . . ?
N1 C7 C6 127.3(4) . . ?
N1 C7 H7A 116.4 . . ?
C6 C7 H7A 116.4 . . ?
N1 C8 C9 112.5(3) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C8 111.7(3) . . ?
N2 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 C11 127.1(4) . . ?
N2 C10 H10A 116.5 . . ?
C11 C10 H10A 116.5 . . ?
C12 C11 C16 119.8(4) . . ?
C12 C11 C10 115.9(4) . . ?
C16 C11 C10 124.2(4) . . ?
C13 C12 C11 122.3(4) . . ?
C13 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
C12 C13 C14 118.1(4) . . ?
C12 C13 C36 120.7(4) . . ?
C14 C13 C36 121.0(4) . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 122.5(4) . . ?
C14 C15 H15A 118.8 . . ?
C16 C15 H15A 118.8 . . ?
O2 C16 C15 118.4(3) . . ?
O2 C16 C11 125.0(4) . . ?
C15 C16 C11 116.6(4) . . ?
C4 C17 P1 113.8(3) . . ?
C4 C17 H17A 108.8 . . ?
P1 C17 H17A 108.8 . . ?
C4 C17 H17B 108.8 . . ?
P1 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C23 C18 C19 119.9(4) . . ?
C23 C18 P1 119.6(4) . . ?
C19 C18 P1 120.6(4) . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C18 C23 C22 119.0(5) . . ?
C18 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C29 C24 C25 121.1(5) . . ?
C29 C24 P1 120.8(5) . . ?
C25 C24 P1 118.1(4) . . ?
C26 C25 C24 121.1(7) . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C25 C26 C27 118.7(7) . . ?
C25 C26 H26A 120.7 . . ?
C27 C26 H26A 120.7 . . ?
C26 C27 C28 120.8(6) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C27 C28 C29 119.8(6) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C24 C29 C28 118.3(6) . . ?
C24 C29 H29A 120.9 . . ?
C28 C29 H29A 120.9 . . ?
C31 C30 C35 120.3(4) . . ?
C31 C30 P1 122.4(3) . . ?
C35 C30 P1 117.3(4) . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 119.8(5) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C33 C34 C35 121.0(5) . . ?
C33 C34 H34A 119.5 . . ?
C35 C34 H34A 119.5 . . ?
C30 C35 C34 118.4(5) . . ?
C30 C35 H35A 120.8 . . ?
C34 C35 H35A 120.8 . . ?
C13 C36 P2 117.8(3) . . ?
C13 C36 H36A 107.9 . . ?
P2 C36 H36A 107.9 . . ?
C13 C36 H36B 107.9 . . ?
P2 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C42 C37 C38 120.4(4) . . ?
C42 C37 P2 121.5(3) . . ?
C38 C37 P2 118.1(3) . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 119.6(5) . . ?
C38 C39 H39A 120.2 . . ?
C40 C39 H39A 120.2 . . ?
C41 C40 C39 120.2(5) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C40 C41 C42 121.0(6) . . ?
C40 C41 H41A 119.5 . . ?
C42 C41 H41A 119.5 . . ?
C37 C42 C41 118.7(5) . . ?
C37 C42 H42A 120.7 . . ?
C41 C42 H42A 120.7 . . ?
C44 C43 C48 120.4(4) . . ?
C44 C43 P2 120.4(3) . . ?
C48 C43 P2 119.2(3) . . ?
C43 C44 C45 119.9(4) . . ?
C43 C44 H44A 120.1 . . ?
C45 C44 H44A 120.1 . . ?
C46 C45 C44 119.7(4) . . ?
C46 C45 H45A 120.1 . . ?
C44 C45 H45A 120.1 . . ?
C45 C46 C47 120.2(4) . . ?
C45 C46 H46A 119.9 . . ?
C47 C46 H46A 119.9 . . ?
C48 C47 C46 120.5(4) . . ?
C48 C47 H47A 119.8 . . ?
C46 C47 H47A 119.8 . . ?
C47 C48 C43 119.3(4) . . ?
C47 C48 H48A 120.3 . . ?
C43 C48 H48A 120.3 . . ?
C54 C49 C50 120.3(4) . . ?
C54 C49 P2 121.5(3) . . ?
C50 C49 P2 118.2(3) . . ?
C51 C50 C49 119.8(4) . . ?
C51 C50 H50A 120.1 . . ?
C49 C50 H50A 120.1 . . ?
C52 C51 C50 119.7(4) . . ?
C52 C51 H51A 120.2 . . ?
C50 C51 H51A 120.2 . . ?
C51 C52 C53 121.1(4) . . ?
C51 C52 H52A 119.5 . . ?
C53 C52 H52A 119.5 . . ?
C52 C53 C54 119.7(4) . . ?
C52 C53 H53A 120.1 . . ?
C54 C53 H53A 120.1 . . ?
C49 C54 C53 119.4(4) . . ?
C49 C54 H54A 120.3 . . ?
C53 C54 H54A 120.3 . . ?
N1A C1A C2A 177.7(6) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C5P N1P C1P 118.6(6) . . ?
N1P C1P C2P 120.7(7) . . ?
N1P C1P H1PB 119.7 . . ?
C2P C1P H1PB 119.7 . . ?
C3P C2P C1P 121.4(8) . . ?
C3P C2P H2PA 119.3 . . ?
C1P C2P H2PA 119.3 . . ?
C2P C3P C4P 117.1(7) . . ?
C2P C3P H3PA 121.4 . . ?
C4P C3P H3PA 121.4 . . ?
C5P C4P C3P 118.9(7) . . ?
C5P C4P H4PA 120.5 . . ?
C3P C4P H4PA 120.5 . . ?
N1P C5P C4P 123.2(7) . . ?
N1P C5P H5PA 118.4 . . ?
C4P C5P H5PA 118.4 . . ?

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
Zn1 O1 C1 C2 166.4(3) . . . . ?
Zn1 O1 C1 C6 -14.6(6) . . . . ?
O1 C1 C2 C3 177.8(4) . . . . ?
C6 C1 C2 C3 -1.2(6) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C2 C3 C4 C5 2.2(6) . . . . ?
C2 C3 C4 C17 -179.1(4) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C17 C4 C5 C6 -179.4(4) . . . . ?
C4 C5 C6 C1 -1.8(6) . . . . ?
C4 C5 C6 C7 175.7(4) . . . . ?
O1 C1 C6 C5 -176.3(4) . . . . ?
C2 C1 C6 C5 2.6(6) . . . . ?
O1 C1 C6 C7 6.4(7) . . . . ?
C2 C1 C6 C7 -174.6(4) . . . . ?
C8 N1 C7 C6 175.9(4) . . . . ?
Zn1 N1 C7 C6 -1.4(6) . . . . ?
C5 C6 C7 N1 -174.9(4) . . . . ?
C1 C6 C7 N1 2.5(7) . . . . ?
C7 N1 C8 C9 107.6(4) . . . . ?
Zn1 N1 C8 C9 -75.1(4) . . . . ?
C10 N2 C9 C8 114.7(4) . . . . ?
Zn2 N2 C9 C8 -68.7(4) . . . . ?
N1 C8 C9 N2 -71.1(4) . . . . ?
C9 N2 C10 C11 178.0(4) . . . . ?
Zn2 N2 C10 C11 1.5(6) . . . . ?
N2 C10 C11 C12 174.0(4) . . . . ?
N2 C10 C11 C16 -8.2(7) . . . . ?
C16 C11 C12 C13 2.7(6) . . . . ?
C10 C11 C12 C13 -179.4(4) . . . . ?
C11 C12 C13 C14 -3.7(6) . . . . ?
C11 C12 C13 C36 -178.5(4) . . . . ?
C12 C13 C14 C15 2.1(6) . . . . ?
C36 C13 C14 C15 176.9(4) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
Zn2 O2 C16 C15 -169.1(3) . . . . ?
Zn2 O2 C16 C11 12.2(6) . . . . ?
C14 C15 C16 O2 180.0(4) . . . . ?
C14 C15 C16 C11 -1.3(6) . . . . ?
C12 C11 C16 O2 178.5(4) . . . . ?
C10 C11 C16 O2 0.7(6) . . . . ?
C12 C11 C16 C15 -0.2(6) . . . . ?
C10 C11 C16 C15 -177.9(4) . . . . ?
C5 C4 C17 P1 -83.7(5) . . . . ?
C3 C4 C17 P1 97.6(5) . . . . ?
C30 P1 C17 C4 58.6(4) . . . . ?
C24 P1 C17 C4 175.0(3) . . . . ?
C18 P1 C17 C4 -62.8(4) . . . . ?
C30 P1 C18 C23 113.3(4) . . . . ?
C24 P1 C18 C23 -4.0(5) . . . . ?
C17 P1 C18 C23 -126.6(4) . . . . ?
C30 P1 C18 C19 -65.2(4) . . . . ?
C24 P1 C18 C19 177.5(4) . . . . ?
C17 P1 C18 C19 54.8(4) . . . . ?
C23 C18 C19 C20 2.5(7) . . . . ?
P1 C18 C19 C20 -178.9(4) . . . . ?
C18 C19 C20 C21 -1.8(8) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C20 C21 C22 C23 1.9(9) . . . . ?
C19 C18 C23 C22 -1.1(8) . . . . ?
P1 C18 C23 C22 -179.7(4) . . . . ?
C21 C22 C23 C18 -1.1(8) . . . . ?
C30 P1 C24 C29 134.1(4) . . . . ?
C18 P1 C24 C29 -106.7(4) . . . . ?
C17 P1 C24 C29 17.2(5) . . . . ?
C30 P1 C24 C25 -47.0(5) . . . . ?
C18 P1 C24 C25 72.3(5) . . . . ?
C17 P1 C24 C25 -163.9(4) . . . . ?
C29 C24 C25 C26 1.1(9) . . . . ?
P1 C24 C25 C26 -177.9(6) . . . . ?
C24 C25 C26 C27 -4.5(11) . . . . ?
C25 C26 C27 C28 5.8(11) . . . . ?
C26 C27 C28 C29 -3.6(9) . . . . ?
C25 C24 C29 C28 1.2(7) . . . . ?
P1 C24 C29 C28 -179.9(4) . . . . ?
C27 C28 C29 C24 0.1(7) . . . . ?
C24 P1 C30 C31 126.0(4) . . . . ?
C18 P1 C30 C31 7.2(5) . . . . ?
C17 P1 C30 C31 -115.5(4) . . . . ?
C24 P1 C30 C35 -56.1(4) . . . . ?
C18 P1 C30 C35 -174.9(4) . . . . ?
C17 P1 C30 C35 62.4(4) . . . . ?
C35 C30 C31 C32 -1.1(8) . . . . ?
P1 C30 C31 C32 176.8(4) . . . . ?
C30 C31 C32 C33 -0.2(9) . . . . ?
C31 C32 C33 C34 1.2(9) . . . . ?
C32 C33 C34 C35 -1.0(9) . . . . ?
C31 C30 C35 C34 1.3(8) . . . . ?
P1 C30 C35 C34 -176.7(4) . . . . ?
C33 C34 C35 C30 -0.3(8) . . . . ?
C12 C13 C36 P2 -87.8(4) . . . . ?
C14 C13 C36 P2 97.5(4) . . . . ?
C49 P2 C36 C13 -179.5(3) . . . . ?
C37 P2 C36 C13 60.9(4) . . . . ?
C43 P2 C36 C13 -59.2(4) . . . . ?
C49 P2 C37 C42 1.7(5) . . . . ?
C43 P2 C37 C42 -119.9(4) . . . . ?
C36 P2 C37 C42 118.2(4) . . . . ?
C49 P2 C37 C38 -177.1(3) . . . . ?
C43 P2 C37 C38 61.2(4) . . . . ?
C36 P2 C37 C38 -60.7(4) . . . . ?
C42 C37 C38 C39 -2.4(7) . . . . ?
P2 C37 C38 C39 176.5(4) . . . . ?
C37 C38 C39 C40 1.3(8) . . . . ?
C38 C39 C40 C41 1.6(10) . . . . ?
C39 C40 C41 C42 -3.3(12) . . . . ?
C38 C37 C42 C41 0.7(9) . . . . ?
P2 C37 C42 C41 -178.1(5) . . . . ?
C40 C41 C42 C37 2.1(11) . . . . ?
C49 P2 C43 C44 -102.6(3) . . . . ?
C37 P2 C43 C44 18.5(4) . . . . ?
C36 P2 C43 C44 140.8(3) . . . . ?
C49 P2 C43 C48 78.7(3) . . . . ?
C37 P2 C43 C48 -160.2(3) . . . . ?
C36 P2 C43 C48 -38.0(4) . . . . ?
C48 C43 C44 C45 1.9(6) . . . . ?
P2 C43 C44 C45 -176.9(3) . . . . ?
C43 C44 C45 C46 -0.4(7) . . . . ?
C44 C45 C46 C47 -1.9(7) . . . . ?
C45 C46 C47 C48 2.9(7) . . . . ?
C46 C47 C48 C43 -1.5(6) . . . . ?
C44 C43 C48 C47 -0.9(6) . . . . ?
P2 C43 C48 C47 177.8(3) . . . . ?
C37 P2 C49 C54 -118.0(4) . . . . ?
C43 P2 C49 C54 1.7(4) . . . . ?
C36 P2 C49 C54 121.7(4) . . . . ?
C37 P2 C49 C50 64.0(4) . . . . ?
C43 P2 C49 C50 -176.3(3) . . . . ?
C36 P2 C49 C50 -56.2(4) . . . . ?
C54 C49 C50 C51 -1.1(6) . . . . ?
P2 C49 C50 C51 176.9(3) . . . . ?
C49 C50 C51 C52 0.5(7) . . . . ?
C50 C51 C52 C53 0.2(7) . . . . ?
C51 C52 C53 C54 -0.3(8) . . . . ?
C50 C49 C54 C53 1.1(7) . . . . ?
P2 C49 C54 C53 -176.9(4) . . . . ?
C52 C53 C54 C49 -0.3(8) . . . . ?
C5P N1P C1P C2P -0.3(11) . . . . ?
N1P C1P C2P C3P -0.5(13) . . . . ?
C1P C2P C3P C4P 1.1(12) . . . . ?
C2P C3P C4P C5P -0.9(11) . . . . ?
C1P N1P C5P C4P 0.5(10) . . . . ?
C3P C4P C5P N1P 0.2(11) . . . . ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 978538'
