data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Peter Tasker'
_publ_contact_author_email       PETER.TASKER@ED.AC.UK

_publ_section_title              
;
Outer-sphere Amidopyridyl Extractants for Zinc(II) and
Cobalt(II) Chlorometallates
;
loop_
_publ_author_name
'Peter Tasker'
'Jy Chartres'
'Ross J Ellis'
'Martin Schroder'
'Tim Simmance'
'Kathryn C Sole'
;
C.C.Tong
;
'Fraser White'

# Attachment 'PT7036_-_[CoCl4]_L2.CIF'

data_pt7036
_database_code_depnum_ccdc_archive 'CCDC 701890'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_compound_source        'Ross Ellis'
_exptl_crystal_recrystallization_method 
'Evaporation of Hexane/Diethyl Ether solution'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H50 N3 O2), Cl4 Co'
_chemical_formula_sum            'C56 H100 Cl4 Co N6 O4'
_chemical_formula_weight         1122.15

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   19.5947(3)
_cell_length_b                   19.5947(3)
_cell_length_c                   33.4454(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12841.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2230
_cell_measurement_theta_min      2.4025
_cell_measurement_theta_max      20.511
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4840
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7728
_exptl_absorpt_correction_T_max  0.9028
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31199
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5662
_reflns_number_gt                3794
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'Shelxs Sheldrick'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

All hydrogen atoms have been placed in idealised positions.
A data cut off was applied at 0.84 ang as the data were very weak beyond
this resolution and their merging statistics were very poor.

>>> The Following ALERTS were generated <<<
#------------------------------------------
Format: alert-number_ALERT_alert-type_alert-level text

220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 10.00 Ratio
222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio
242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C293
241_ALERT_2_C Check High Ueq as Compared to Neighbors for C283
242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C263
301_ALERT_3_C Main Residue Disorder ......................... 13.00 Perc.
779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 40.70 Deg.
C262 -C252 -H25C 1.555 1.555 1.555
779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 38.70 Deg.
H25D -C252 -H25A 1.555 1.555 1.555
779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 40.70 Deg.
C263 -C252 -H25B 1.555 1.555 1.555
860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 27

There is disorder in an aliphatic chain, which has been modelled in two parts
of all of the solutions tried the one presented provided the most reasonable
ADP's and also R-factor.
Similarity restraints were applied to both parts of the disordered chain with
reference to the other well behaved aliphatic chain.
As with such dynamic disorder the electron density is smeared out in the
region of the chains and thus the ADP's are large however they are regular
in shape and not a cause for concern.

125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
795_ALERT_4_C C-Atom in CIF Coordinate List out of Sequence .. C5

The list is ordered such that the ring is ordered numerically with substituents
following their attachment point in the ring. No action taken.

910_ALERT_3_C # Missing FCF Reflections Below Th(Min) ........ 2
911_ALERT_3_C # Missing FCF Refl Between THmin & STh/L= 0.595 3

The data collection strategy used was to collect fully complete data to
2TH= 61deg. Some higher angle data were collected in the process and these
have been included in the refinement. Please refer to the completeness
statistics below

#==============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
#==============================================================================
Theta sin(th)/Lambda Complete Expected Measured Missing
#------------------------------------------------------------------------------
20.82 0.500 0.999 3370 3365 5
23.01 0.550 0.999 4482 4477 5
25.03 0.595 0.999 5667 5662 5
#----------------------------------------------------------- ACTA Min. Res. ---

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+15.1831P] where P=(Fo^2^+2Fc^2^)/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         5662
_refine_ls_number_parameters     368
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.021
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.7500 0.054812(17) 0.02977(16) Uani 1 2 d S . .
Cl1 Cl -0.02818(4) 0.65776(4) 0.01883(2) 0.0372(2) Uani 1 1 d . . .
Cl2 Cl 0.08974(4) 0.72442(4) 0.09639(2) 0.0409(2) Uani 1 1 d . . .
N1 N -0.01828(11) 1.00910(11) 0.14768(7) 0.0277(5) Uani 1 1 d . . .
H1 H 0.0093 1.0081 0.1684 0.033 Uiso 1 1 calc R . .
C2 C -0.01177(14) 0.95958(14) 0.12000(9) 0.0293(7) Uani 1 1 d . . .
C3 C -0.05335(14) 0.96093(14) 0.08731(8) 0.0299(7) Uani 1 1 d . . .
H3 H -0.0487 0.9269 0.0673 0.036 Uiso 1 1 calc R . .
C4 C -0.10261(14) 1.01178(14) 0.08305(8) 0.0274(6) Uani 1 1 d . . .
C41 C -0.15265(15) 1.00883(15) 0.04810(9) 0.0343(7) Uani 1 1 d . . .
C42 C -0.20611(19) 0.9554(2) 0.05906(12) 0.0622(11) Uani 1 1 d . . .
H421 H -0.2396 0.9517 0.0374 0.093 Uiso 1 1 calc R . .
H422 H -0.2292 0.9690 0.0838 0.093 Uiso 1 1 calc R . .
H423 H -0.1838 0.9111 0.0630 0.093 Uiso 1 1 calc R . .
C43 C -0.11527(19) 0.98733(17) 0.00969(10) 0.0489(9) Uani 1 1 d . . .
H431 H -0.1478 0.9857 -0.0126 0.073 Uiso 1 1 calc R . .
H432 H -0.0949 0.9421 0.0135 0.073 Uiso 1 1 calc R . .
H433 H -0.0793 1.0205 0.0037 0.073 Uiso 1 1 calc R . .
C44 C -0.18721(17) 1.07724(17) 0.03976(10) 0.0455(8) Uani 1 1 d . . .
H441 H -0.2186 1.0724 0.0171 0.068 Uiso 1 1 calc R . .
H442 H -0.1525 1.1115 0.0333 0.068 Uiso 1 1 calc R . .
H443 H -0.2127 1.0918 0.0635 0.068 Uiso 1 1 calc R . .
C5 C -0.10721(14) 1.06137(14) 0.11303(8) 0.0280(6) Uani 1 1 d . . .
H5 H -0.1405 1.0964 0.1108 0.034 Uiso 1 1 calc R . .
C6 C -0.06450(14) 1.06041(14) 0.14562(8) 0.0270(6) Uani 1 1 d . . .
C61 C -0.06325(15) 1.11154(14) 0.17998(8) 0.0305(7) Uani 1 1 d . . .
C62 C -0.06476(19) 1.07391(17) 0.22023(9) 0.0493(9) Uani 1 1 d . . .
H621 H -0.0639 1.1072 0.2421 0.074 Uiso 1 1 calc R . .
H622 H -0.0248 1.0440 0.2223 0.074 Uiso 1 1 calc R . .
H623 H -0.1065 1.0465 0.2220 0.074 Uiso 1 1 calc R . .
C63 C 0.00252(16) 1.15328(16) 0.17717(10) 0.0423(8) Uani 1 1 d . . .
H631 H 0.0040 1.1865 0.1991 0.063 Uiso 1 1 calc R . .
H632 H 0.0038 1.1774 0.1515 0.063 Uiso 1 1 calc R . .
H633 H 0.0420 1.1227 0.1791 0.063 Uiso 1 1 calc R . .
C64 C -0.12421(15) 1.15987(16) 0.17757(9) 0.0376(8) Uani 1 1 d . . .
H641 H -0.1224 1.1923 0.1998 0.056 Uiso 1 1 calc R . .
H642 H -0.1666 1.1335 0.1791 0.056 Uiso 1 1 calc R . .
H643 H -0.1228 1.1848 0.1522 0.056 Uiso 1 1 calc R . .
C21 C 0.04117(14) 0.90549(14) 0.12703(9) 0.0291(6) Uani 1 1 d . . .
H21 H 0.0292 0.8640 0.1110 0.035 Uiso 1 1 calc R . .
C221 C 0.04957(14) 0.88525(15) 0.17095(9) 0.0329(7) Uani 1 1 d . . .
O231 O 0.04232(11) 0.92724(11) 0.19807(6) 0.0426(5) Uani 1 1 d . . .
N241 N 0.06962(13) 0.82126(12) 0.17720(8) 0.0380(6) Uani 1 1 d . . .
H241 H 0.0686 0.7915 0.1575 0.046 Uiso 1 1 calc R . .
C251 C 0.09325(17) 0.80052(16) 0.21663(10) 0.0431(8) Uani 1 1 d D . .
H251 H 0.0973 0.7502 0.2176 0.052 Uiso 1 1 calc R . .
H252 H 0.0594 0.8146 0.2370 0.052 Uiso 1 1 calc R . .
C261 C 0.16249(17) 0.83275(17) 0.22628(10) 0.0452(8) Uani 1 1 d D . .
H261 H 0.1968 0.8143 0.2075 0.054 Uiso 1 1 calc R . .
H262 H 0.1593 0.8825 0.2215 0.054 Uiso 1 1 calc R . .
C271 C 0.18760(17) 0.82132(18) 0.26833(10) 0.0462(8) Uani 1 1 d D . .
H271 H 0.1977 0.7722 0.2721 0.055 Uiso 1 1 calc R . .
H272 H 0.1512 0.8341 0.2874 0.055 Uiso 1 1 calc R . .
C281 C 0.25167(18) 0.86302(18) 0.27743(11) 0.0521(9) Uani 1 1 d D . .
H281 H 0.2873 0.8504 0.2578 0.062 Uiso 1 1 calc R . .
H282 H 0.2409 0.9119 0.2733 0.062 Uiso 1 1 calc R . .
C291 C 0.28053(19) 0.85461(19) 0.31847(11) 0.0565(10) Uani 1 1 d D . .
H291 H 0.2938 0.8063 0.3224 0.068 Uiso 1 1 calc R . .
H292 H 0.2448 0.8656 0.3384 0.068 Uiso 1 1 calc R . .
C301 C 0.3420(2) 0.8996(2) 0.32585(13) 0.0789(13) Uani 1 1 d D . .
H301 H 0.3587 0.8924 0.3532 0.118 Uiso 1 1 calc R . .
H302 H 0.3291 0.9476 0.3224 0.118 Uiso 1 1 calc R . .
H303 H 0.3781 0.8880 0.3068 0.118 Uiso 1 1 calc R . .
C222 C 0.11176(15) 0.93176(15) 0.11379(9) 0.0318(7) Uani 1 1 d . . .
O232 O 0.13068(11) 0.98837(11) 0.12397(7) 0.0475(6) Uani 1 1 d . . .
N242 N 0.14905(13) 0.88885(13) 0.09244(8) 0.0415(7) Uani 1 1 d . B .
H242 H 0.1318 0.8488 0.0861 0.050 Uiso 1 1 calc R . .
C252 C 0.21786(17) 0.90580(19) 0.07910(11) 0.0514(9) Uani 1 1 d D . .
H25C H 0.2450 0.9226 0.1020 0.062 Uiso 0.40 1 calc PR A 2
H25D H 0.2157 0.9426 0.0588 0.062 Uiso 0.40 1 calc PR A 2
H25A H 0.2223 0.9559 0.0764 0.062 Uiso 0.60 1 calc PR A 1
H25B H 0.2263 0.8850 0.0526 0.062 Uiso 0.60 1 calc PR A 1
C262 C 0.2710(3) 0.8791(3) 0.1094(2) 0.0667(19) Uani 0.60 1 d PD B 1
H26A H 0.3160 0.8988 0.1024 0.080 Uiso 0.60 1 calc PR B 1
H26B H 0.2586 0.8966 0.1362 0.080 Uiso 0.60 1 calc PR B 1
C272 C 0.2786(6) 0.8050(4) 0.1122(3) 0.068(3) Uani 0.60 1 d PD B 1
H27A H 0.2325 0.7843 0.1118 0.082 Uiso 0.60 1 calc PR B 1
H27B H 0.2996 0.7940 0.1383 0.082 Uiso 0.60 1 calc PR B 1
C282 C 0.3211(6) 0.7719(5) 0.0794(3) 0.097(3) Uani 0.60 1 d PD B 1
H28A H 0.2982 0.7807 0.0536 0.117 Uiso 0.60 1 calc PR B 1
H28B H 0.3658 0.7954 0.0786 0.117 Uiso 0.60 1 calc PR B 1
C292 C 0.3340(8) 0.6989(5) 0.0822(4) 0.115(4) Uani 0.60 1 d PD B 1
H29A H 0.2898 0.6745 0.0835 0.137 Uiso 0.60 1 calc PR B 1
H29B H 0.3591 0.6894 0.1073 0.137 Uiso 0.60 1 calc PR B 1
C302 C 0.3753(9) 0.6713(6) 0.0468(5) 0.135(6) Uani 0.60 1 d PD B 1
H30A H 0.3829 0.6223 0.0503 0.203 Uiso 0.60 1 calc PR B 1
H30B H 0.4194 0.6949 0.0456 0.203 Uiso 0.60 1 calc PR B 1
H30C H 0.3501 0.6793 0.0219 0.203 Uiso 0.60 1 calc PR B 1
C263 C 0.2520(4) 0.8438(5) 0.0613(3) 0.058(3) Uani 0.40 1 d PD B 2
H26C H 0.2201 0.8224 0.0421 0.069 Uiso 0.40 1 calc PR B 2
H26D H 0.2926 0.8589 0.0461 0.069 Uiso 0.40 1 calc PR B 2
C273 C 0.2731(9) 0.7928(8) 0.0899(6) 0.105(7) Uani 0.40 1 d PD B 2
H27C H 0.2336 0.7809 0.1069 0.126 Uiso 0.40 1 calc PR B 2
H27D H 0.3087 0.8126 0.1074 0.126 Uiso 0.40 1 calc PR B 2
C283 C 0.3009(10) 0.7277(10) 0.0711(9) 0.169(13) Uani 0.40 1 d PD B 2
H28C H 0.2916 0.6883 0.0887 0.203 Uiso 0.40 1 calc PR B 2
H28D H 0.2784 0.7194 0.0450 0.203 Uiso 0.40 1 calc PR B 2
C293 C 0.3726(11) 0.7354(10) 0.0655(9) 0.185(11) Uani 0.40 1 d PD B 2
H29C H 0.3920 0.7607 0.0884 0.222 Uiso 0.40 1 calc PR B 2
H29D H 0.3810 0.7625 0.0410 0.222 Uiso 0.40 1 calc PR B 2
C303 C 0.4087(17) 0.6666(16) 0.0617(10) 0.30(3) Uani 0.40 1 d PD B 2
H30D H 0.4574 0.6741 0.0565 0.453 Uiso 0.40 1 calc PR B 2
H30E H 0.3887 0.6407 0.0396 0.453 Uiso 0.40 1 calc PR B 2
H30F H 0.4033 0.6409 0.0866 0.453 Uiso 0.40 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0331(3) 0.0253(3) 0.0309(3) 0.000 0.000 -0.0012(2)
Cl1 0.0474(5) 0.0293(4) 0.0349(4) -0.0028(3) -0.0054(3) -0.0020(3)
Cl2 0.0436(5) 0.0303(4) 0.0486(5) -0.0026(3) -0.0135(4) 0.0018(3)
N1 0.0291(13) 0.0265(13) 0.0276(13) -0.0029(10) -0.0044(10) 0.0001(10)
C2 0.0302(16) 0.0248(15) 0.0327(17) -0.0016(13) 0.0008(13) 0.0002(12)
C3 0.0346(17) 0.0255(15) 0.0296(16) -0.0041(12) 0.0018(13) 0.0003(12)
C4 0.0293(16) 0.0245(15) 0.0285(16) 0.0002(12) 0.0023(12) -0.0013(12)
C41 0.0350(17) 0.0324(17) 0.0355(18) -0.0035(14) -0.0075(14) 0.0016(13)
C42 0.055(2) 0.067(3) 0.065(3) 0.012(2) -0.023(2) -0.0241(19)
C43 0.064(2) 0.047(2) 0.0362(19) -0.0106(16) -0.0140(17) 0.0156(17)
C44 0.047(2) 0.049(2) 0.0401(19) -0.0089(16) -0.0115(16) 0.0145(16)
C5 0.0269(15) 0.0257(15) 0.0313(16) -0.0002(12) 0.0017(12) 0.0024(12)
C6 0.0265(15) 0.0255(15) 0.0291(16) 0.0006(12) 0.0035(12) -0.0005(12)
C61 0.0362(17) 0.0296(16) 0.0257(16) -0.0047(12) 0.0005(13) 0.0021(13)
C62 0.071(2) 0.046(2) 0.0315(19) -0.0007(15) 0.0044(17) 0.0132(18)
C63 0.0403(19) 0.0418(19) 0.045(2) -0.0158(16) -0.0028(15) -0.0038(15)
C64 0.0417(19) 0.0384(18) 0.0326(18) -0.0080(14) 0.0026(14) 0.0075(14)
C21 0.0301(16) 0.0236(15) 0.0336(17) -0.0060(13) -0.0005(13) 0.0012(12)
C221 0.0296(17) 0.0334(18) 0.0359(18) 0.0005(15) -0.0010(13) 0.0013(13)
O231 0.0561(14) 0.0379(13) 0.0339(12) -0.0037(10) -0.0051(11) 0.0121(10)
N241 0.0464(16) 0.0270(14) 0.0404(16) 0.0002(11) -0.0096(12) 0.0037(11)
C251 0.050(2) 0.0340(18) 0.045(2) 0.0071(15) -0.0084(16) 0.0025(15)
C261 0.046(2) 0.043(2) 0.047(2) 0.0002(16) -0.0063(16) 0.0054(15)
C271 0.050(2) 0.047(2) 0.041(2) -0.0048(16) -0.0062(16) 0.0102(16)
C281 0.053(2) 0.054(2) 0.049(2) -0.0015(18) -0.0077(17) -0.0007(18)
C291 0.064(2) 0.053(2) 0.052(2) -0.0025(18) -0.0145(19) 0.0030(19)
C301 0.094(3) 0.072(3) 0.071(3) -0.003(2) -0.030(3) -0.022(3)
C222 0.0349(17) 0.0275(17) 0.0331(17) 0.0030(13) -0.0102(13) -0.0003(13)
O232 0.0456(14) 0.0303(12) 0.0668(16) -0.0079(11) -0.0009(12) -0.0058(10)
N242 0.0324(15) 0.0377(15) 0.0545(18) -0.0119(13) 0.0058(13) -0.0029(12)
C252 0.040(2) 0.058(2) 0.057(2) 0.0038(18) 0.0109(17) -0.0052(17)
C262 0.038(4) 0.069(5) 0.094(6) 0.008(4) 0.004(3) -0.009(3)
C272 0.062(6) 0.056(5) 0.087(7) -0.006(5) -0.010(5) 0.005(4)
C282 0.093(8) 0.090(8) 0.109(7) -0.016(6) 0.017(6) -0.022(7)
C292 0.131(11) 0.086(8) 0.127(10) 0.007(7) 0.022(8) -0.038(8)
C302 0.218(17) 0.074(7) 0.113(10) -0.016(6) 0.051(11) 0.017(8)
C263 0.026(5) 0.066(6) 0.081(7) 0.009(5) 0.018(5) 0.013(4)
C273 0.037(8) 0.091(13) 0.19(2) -0.014(14) 0.007(13) 0.005(8)
C283 0.14(2) 0.100(18) 0.26(3) 0.041(18) -0.08(2) 0.005(15)
C293 0.18(2) 0.119(17) 0.25(3) 0.025(17) 0.13(2) 0.050(16)
C303 0.31(4) 0.42(5) 0.18(3) 0.03(3) 0.05(3) 0.28(4)

_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
Co1 Cl1 2.2405(8) . ?
Co1 Cl1 2.2405(8) 6_464 ?
Co1 Cl2 2.2971(8) . ?
Co1 Cl2 2.2971(8) 6_464 ?
N1 C2 1.347(3) . ?
N1 C6 1.355(3) . ?
N1 H1 0.8800 . ?
C2 C3 1.364(4) . ?
C2 C21 1.502(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(4) . ?
C4 C41 1.527(4) . ?
C41 C42 1.526(4) . ?
C41 C44 1.528(4) . ?
C41 C43 1.537(4) . ?
C42 H421 0.9800 . ?
C42 H422 0.9800 . ?
C42 H423 0.9800 . ?
C43 H431 0.9800 . ?
C43 H432 0.9800 . ?
C43 H433 0.9800 . ?
C44 H441 0.9800 . ?
C44 H442 0.9800 . ?
C44 H443 0.9800 . ?
C5 C6 1.374(4) . ?
C5 H5 0.9500 . ?
C6 C61 1.525(4) . ?
C61 C64 1.526(4) . ?
C61 C63 1.529(4) . ?
C61 C62 1.535(4) . ?
C62 H621 0.9800 . ?
C62 H622 0.9800 . ?
C62 H623 0.9800 . ?
C63 H631 0.9800 . ?
C63 H632 0.9800 . ?
C63 H633 0.9800 . ?
C64 H641 0.9800 . ?
C64 H642 0.9800 . ?
C64 H643 0.9800 . ?
C21 C221 1.530(4) . ?
C21 C222 1.541(4) . ?
C21 H21 1.0000 . ?
C221 O231 1.233(3) . ?
C221 N241 1.330(4) . ?
N241 C251 1.456(4) . ?
N241 H241 0.8800 . ?
C251 C261 1.531(4) . ?
C251 H251 0.9900 . ?
C251 H252 0.9900 . ?
C261 C271 1.507(4) . ?
C261 H261 0.9900 . ?
C261 H262 0.9900 . ?
C271 C281 1.529(5) . ?
C271 H271 0.9900 . ?
C271 H272 0.9900 . ?
C281 C291 1.494(5) . ?
C281 H281 0.9900 . ?
C281 H282 0.9900 . ?
C291 C301 1.513(5) . ?
C291 H291 0.9900 . ?
C291 H292 0.9900 . ?
C301 H301 0.9800 . ?
C301 H302 0.9800 . ?
C301 H303 0.9800 . ?
C222 O232 1.218(3) . ?
C222 N242 1.323(4) . ?
N242 C252 1.458(4) . ?
N242 H242 0.8800 . ?
C252 C263 1.509(8) . ?
C252 C262 1.545(7) . ?
C252 H25C 0.9900 . ?
C252 H25D 0.9900 . ?
C252 H25A 0.9900 . ?
C252 H25B 0.9900 . ?
C262 C272 1.462(9) . ?
C262 H26A 0.9900 . ?
C262 H26B 0.9900 . ?
C272 C282 1.521(11) . ?
C272 H27A 0.9900 . ?
C272 H27B 0.9900 . ?
C282 C292 1.455(11) . ?
C282 H28A 0.9900 . ?
C282 H28B 0.9900 . ?
C292 C302 1.533(13) . ?
C292 H29A 0.9900 . ?
C292 H29B 0.9900 . ?
C302 H30A 0.9800 . ?
C302 H30B 0.9800 . ?
C302 H30C 0.9800 . ?
C263 C273 1.444(13) . ?
C263 H26C 0.9900 . ?
C263 H26D 0.9900 . ?
C273 C283 1.523(16) . ?
C273 H27C 0.9900 . ?
C273 H27D 0.9900 . ?
C283 C293 1.425(15) . ?
C283 H28C 0.9900 . ?
C283 H28D 0.9900 . ?
C293 C303 1.526(16) . ?
C293 H29C 0.9900 . ?
C293 H29D 0.9900 . ?
C303 H30D 0.9800 . ?
C303 H30E 0.9800 . ?
C303 H30F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl1 115.02(5) . 6_464 ?
Cl1 Co1 Cl2 109.75(3) . . ?
Cl1 Co1 Cl2 108.21(3) 6_464 . ?
Cl1 Co1 Cl2 108.21(3) . 6_464 ?
Cl1 Co1 Cl2 109.75(3) 6_464 6_464 ?
Cl2 Co1 Cl2 105.49(5) . 6_464 ?
C2 N1 C6 124.3(2) . . ?
C2 N1 H1 117.9 . . ?
C6 N1 H1 117.9 . . ?
N1 C2 C3 118.7(3) . . ?
N1 C2 C21 117.8(2) . . ?
C3 C2 C21 123.5(3) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 C41 119.7(2) . . ?
C5 C4 C41 122.3(2) . . ?
C42 C41 C4 106.4(2) . . ?
C42 C41 C44 110.0(3) . . ?
C4 C41 C44 113.0(2) . . ?
C42 C41 C43 109.9(3) . . ?
C4 C41 C43 110.1(2) . . ?
C44 C41 C43 107.4(3) . . ?
C41 C42 H421 109.5 . . ?
C41 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
C41 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
C41 C43 H431 109.5 . . ?
C41 C43 H432 109.5 . . ?
H431 C43 H432 109.5 . . ?
C41 C43 H433 109.5 . . ?
H431 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C41 C44 H441 109.5 . . ?
C41 C44 H442 109.5 . . ?
H441 C44 H442 109.5 . . ?
C41 C44 H443 109.5 . . ?
H441 C44 H443 109.5 . . ?
H442 C44 H443 109.5 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
N1 C6 C5 117.2(2) . . ?
N1 C6 C61 116.0(2) . . ?
C5 C6 C61 126.8(2) . . ?
C6 C61 C64 110.8(2) . . ?
C6 C61 C63 108.6(2) . . ?
C64 C61 C63 108.9(2) . . ?
C6 C61 C62 110.2(2) . . ?
C64 C61 C62 109.2(2) . . ?
C63 C61 C62 109.1(3) . . ?
C61 C62 H621 109.5 . . ?
C61 C62 H622 109.5 . . ?
H621 C62 H622 109.5 . . ?
C61 C62 H623 109.5 . . ?
H621 C62 H623 109.5 . . ?
H622 C62 H623 109.5 . . ?
C61 C63 H631 109.5 . . ?
C61 C63 H632 109.5 . . ?
H631 C63 H632 109.5 . . ?
C61 C63 H633 109.5 . . ?
H631 C63 H633 109.5 . . ?
H632 C63 H633 109.5 . . ?
C61 C64 H641 109.5 . . ?
C61 C64 H642 109.5 . . ?
H641 C64 H642 109.5 . . ?
C61 C64 H643 109.5 . . ?
H641 C64 H643 109.5 . . ?
H642 C64 H643 109.5 . . ?
C2 C21 C221 114.0(2) . . ?
C2 C21 C222 109.8(2) . . ?
C221 C21 C222 105.4(2) . . ?
C2 C21 H21 109.1 . . ?
C221 C21 H21 109.1 . . ?
C222 C21 H21 109.1 . . ?
O231 C221 N241 123.2(3) . . ?
O231 C221 C21 121.4(3) . . ?
N241 C221 C21 115.3(3) . . ?
C221 N241 C251 120.0(3) . . ?
C221 N241 H241 120.0 . . ?
C251 N241 H241 120.0 . . ?
N241 C251 C261 111.0(3) . . ?
N241 C251 H251 109.4 . . ?
C261 C251 H251 109.4 . . ?
N241 C251 H252 109.4 . . ?
C261 C251 H252 109.4 . . ?
H251 C251 H252 108.0 . . ?
C271 C261 C251 115.1(3) . . ?
C271 C261 H261 108.5 . . ?
C251 C261 H261 108.5 . . ?
C271 C261 H262 108.5 . . ?
C251 C261 H262 108.5 . . ?
H261 C261 H262 107.5 . . ?
C261 C271 C281 112.0(3) . . ?
C261 C271 H271 109.2 . . ?
C281 C271 H271 109.2 . . ?
C261 C271 H272 109.2 . . ?
C281 C271 H272 109.2 . . ?
H271 C271 H272 107.9 . . ?
C291 C281 C271 115.8(3) . . ?
C291 C281 H281 108.3 . . ?
C271 C281 H281 108.3 . . ?
C291 C281 H282 108.3 . . ?
C271 C281 H282 108.3 . . ?
H281 C281 H282 107.4 . . ?
C281 C291 C301 112.8(3) . . ?
C281 C291 H291 109.0 . . ?
C301 C291 H291 109.0 . . ?
C281 C291 H292 109.0 . . ?
C301 C291 H292 109.0 . . ?
H291 C291 H292 107.8 . . ?
C291 C301 H301 109.5 . . ?
C291 C301 H302 109.5 . . ?
H301 C301 H302 109.5 . . ?
C291 C301 H303 109.5 . . ?
H301 C301 H303 109.5 . . ?
H302 C301 H303 109.5 . . ?
O232 C222 N242 124.1(3) . . ?
O232 C222 C21 119.8(3) . . ?
N242 C222 C21 116.0(3) . . ?
C222 N242 C252 122.1(3) . . ?
C222 N242 H242 119.0 . . ?
C252 N242 H242 119.0 . . ?
N242 C252 C263 110.3(4) . . ?
N242 C252 C262 110.2(3) . . ?
C263 C252 C262 71.8(5) . . ?
N242 C252 H25C 109.6 . . ?
C263 C252 H25C 109.6 . . ?
C262 C252 H25C 40.7 . . ?
N242 C252 H25D 109.6 . . ?
C263 C252 H25D 109.6 . . ?
C262 C252 H25D 136.4 . . ?
H25C C252 H25D 108.1 . . ?
N242 C252 H25A 109.6 . . ?
C263 C252 H25A 136.3 . . ?
C262 C252 H25A 109.6 . . ?
H25C C252 H25A 72.1 . . ?
H25D C252 H25A 38.7 . . ?
N242 C252 H25B 109.6 . . ?
C263 C252 H25B 40.7 . . ?
C262 C252 H25B 109.6 . . ?
H25C C252 H25B 137.8 . . ?
H25D C252 H25B 72.1 . . ?
H25A C252 H25B 108.1 . . ?
C272 C262 C252 116.5(6) . . ?
C272 C262 H26A 108.2 . . ?
C252 C262 H26A 108.2 . . ?
C272 C262 H26B 108.2 . . ?
C252 C262 H26B 108.2 . . ?
H26A C262 H26B 107.3 . . ?
C262 C272 C282 115.7(9) . . ?
C262 C272 H27A 108.3 . . ?
C282 C272 H27A 108.3 . . ?
C262 C272 H27B 108.3 . . ?
C282 C272 H27B 108.3 . . ?
H27A C272 H27B 107.4 . . ?
C292 C282 C272 118.0(9) . . ?
C292 C282 H28A 107.8 . . ?
C272 C282 H28A 107.8 . . ?
C292 C282 H28B 107.8 . . ?
C272 C282 H28B 107.8 . . ?
H28A C282 H28B 107.2 . . ?
C282 C292 C302 112.9(9) . . ?
C282 C292 H29A 109.0 . . ?
C302 C292 H29A 109.0 . . ?
C282 C292 H29B 109.0 . . ?
C302 C292 H29B 109.0 . . ?
H29A C292 H29B 107.8 . . ?
C292 C302 H30A 109.5 . . ?
C292 C302 H30B 109.5 . . ?
H30A C302 H30B 109.5 . . ?
C292 C302 H30C 109.5 . . ?
H30A C302 H30C 109.5 . . ?
H30B C302 H30C 109.5 . . ?
C273 C263 C252 115.0(9) . . ?
C273 C263 H26C 108.5 . . ?
C252 C263 H26C 108.5 . . ?
C273 C263 H26D 108.5 . . ?
C252 C263 H26D 108.5 . . ?
H26C C263 H26D 107.5 . . ?
C263 C273 C283 114.1(15) . . ?
C263 C273 H27C 108.7 . . ?
C283 C273 H27C 108.7 . . ?
C263 C273 H27D 108.7 . . ?
C283 C273 H27D 108.7 . . ?
H27C C273 H27D 107.6 . . ?
C293 C283 C273 108.6(16) . . ?
C293 C283 H28C 110.0 . . ?
C273 C283 H28C 110.0 . . ?
C293 C283 H28D 110.0 . . ?
C273 C283 H28D 110.0 . . ?
H28C C283 H28D 108.3 . . ?
C283 C293 C303 112.0(19) . . ?
C283 C293 H29C 109.2 . . ?
C303 C293 H29C 109.2 . . ?
C283 C293 H29D 109.2 . . ?
C303 C293 H29D 109.2 . . ?
H29C C293 H29D 107.9 . . ?
C293 C303 H30D 109.5 . . ?
C293 C303 H30E 109.5 . . ?
H30D C303 H30E 109.5 . . ?
C293 C303 H30F 109.5 . . ?
H30D C303 H30F 109.5 . . ?
H30E C303 H30F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.059

# Attachment 'PT7050_-_[ZnCl4]_L2.CIF'

data_pt7050
_database_code_depnum_ccdc_archive 'CCDC 701891'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_compound_source        'Ross Ellis'
_exptl_crystal_recrystallization_method 
'Slow evaporation of hexane/diethylether solution'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H50 N3 O2), Cl4 Zn'
_chemical_formula_sum            'C56 H100 Cl4 N6 O4 Zn'
_chemical_formula_weight         1128.59

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'
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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   19.6101(4)
_cell_length_b                   19.6101(4)
_cell_length_c                   33.3823(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12837.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6535
_cell_measurement_theta_min      2.401
_cell_measurement_theta_max      28.7615
_exptl_crystal_description       wedge
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4864
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7073
_exptl_absorpt_correction_T_max  0.9248
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Sphere (omega scans)'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62514
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5642
_reflns_number_gt                5226
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_structure_solution    'Shelxs Sheldrick'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 9.50 Ratio
222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio
241_ALERT_2_A Check High Ueq as Compared to Neighbors for C262
242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C272
201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 5
241_ALERT_2_B Check High Ueq as Compared to Neighbors for C282
242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C252
094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.43
341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 10
731_ALERT_1_C Bond Calc 1.52(3), Rep 1.515(12) ...... 2.50 su-Ra
C292 -C302 1.555 1.555

The atoms C252 C262 C272 C282 C292 C302 are all part of a disordered alkyl chain.
Several attempts have been made to model this using parts but the best solution
is that provided. A consequence of the disorder was the need for several
restraints, one of which was a DFIX between C292 and C302. The high thermal
motion at the end of the chain coupled with the disorder have led to large ADP's
for these atoms and all of these atoms have been refined isotropically as the
data were not of sufficient quality to refine anisotropically.

066_ALERT_1_C Predicted and Reported Transmissions Identical . ?

The values given are those obtained by scaling the values given by SADABS
according to the suggestion by platon.
Original SADABS values Tmin = 0.5704, Tmax 0.7458

125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 42.00 A**3

There is no residual density other than as a consequence of the disordered
chain.

731_ALERT_1_C Bond Calc 0.87(4), Rep 0.870(19) ...... 2.11 su-Ra
N1 -H1 1.555 1.555

The Hydrogen was found on a difference map and restrained to a sensible distance
from it's host using a DFIX instruction.

795_ALERT_4_C C-Atom in CIF Coordinate List out of Sequence .. C222

No action taken

910_ALERT_3_C # Missing FCF Reflections Below Th(Min) ........ 1
911_ALERT_3_C # Missing FCF Refl Between THmin & STh/L= 0.595 2

Data were cut off at 50 deg in 2TH due to poor Rint values for the
resolution shells above this.

The Sheldrick weighting scheme refined to co-efficients of
0.075200 and 92.070396.
The large second parameter is an indication that the experiment sigmas
require significant modification due weak diffuse data which is a
consequence of disorder in the model.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+92.0704P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5642
_refine_ls_number_parameters     306
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0874
_refine_ls_wR_factor_ref         0.2086
_refine_ls_wR_factor_gt          0.2047
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.2500 0.05483(2) 0.0271(2) Uani 1 2 d S . .
CL2 Cl 0.41084(7) 0.27556(6) 0.09725(4) 0.0377(3) Uani 1 1 d . . .
CL1 Cl 0.52815(7) 0.34214(6) 0.01939(4) 0.0336(3) Uani 1 1 d . . .
N1 N 0.5178(2) -0.00963(19) 0.14793(12) 0.0251(8) Uani 1 1 d D . .
H1 H 0.494(2) -0.002(3) 0.1694(10) 0.030 Uiso 1 1 d D . .
C2 C 0.5123(2) 0.0401(2) 0.12029(14) 0.0264(10) Uani 1 1 d . . .
C3 C 0.5535(2) 0.0392(2) 0.08775(14) 0.0272(10) Uani 1 1 d . . .
H3 H 0.5490 0.0734 0.0678 0.033 Uiso 1 1 calc R . .
C4 C 0.6028(2) -0.0121(2) 0.08344(14) 0.0258(10) Uani 1 1 d . . .
C5 C 0.6068(2) -0.0618(2) 0.11342(13) 0.0257(10) Uani 1 1 d . . .
H5 H 0.6397 -0.0972 0.1111 0.031 Uiso 1 1 calc R . .
C6 C 0.5643(2) -0.0606(2) 0.14603(13) 0.0239(10) Uani 1 1 d . . .
C21 C 0.4594(2) 0.0946(2) 0.12740(14) 0.0278(10) Uani 1 1 d . . .
H21 H 0.4715 0.1362 0.1115 0.033 Uiso 1 1 calc R . .
C41 C 0.6527(3) -0.0088(2) 0.04803(15) 0.0307(11) Uani 1 1 d . . .
C42 C 0.7060(3) 0.0453(4) 0.0591(2) 0.0580(18) Uani 1 1 d . . .
H42A H 0.6833 0.0889 0.0642 0.087 Uiso 1 1 calc R . .
H42B H 0.7384 0.0506 0.0370 0.087 Uiso 1 1 calc R . .
H42C H 0.7306 0.0308 0.0832 0.087 Uiso 1 1 calc R . .
C43 C 0.6150(3) 0.0120(3) 0.00976(16) 0.0427(14) Uani 1 1 d . . .
H43A H 0.5920 0.0558 0.0140 0.064 Uiso 1 1 calc R . .
H43B H 0.5811 -0.0229 0.0030 0.064 Uiso 1 1 calc R . .
H43C H 0.6478 0.0164 -0.0123 0.064 Uiso 1 1 calc R . .
C44 C 0.6872(3) -0.0772(3) 0.03984(17) 0.0448(14) Uani 1 1 d . . .
H44A H 0.7183 -0.0726 0.0170 0.067 Uiso 1 1 calc R . .
H44B H 0.6525 -0.1116 0.0337 0.067 Uiso 1 1 calc R . .
H44C H 0.7131 -0.0914 0.0636 0.067 Uiso 1 1 calc R . .
C61 C 0.5635(2) -0.1115(2) 0.18006(13) 0.0263(10) Uani 1 1 d . . .
C62 C 0.5641(3) -0.0746(3) 0.22074(15) 0.0427(14) Uani 1 1 d . . .
H62A H 0.5634 -0.1083 0.2424 0.064 Uiso 1 1 calc R . .
H62B H 0.5238 -0.0452 0.2228 0.064 Uiso 1 1 calc R . .
H62C H 0.6054 -0.0467 0.2229 0.064 Uiso 1 1 calc R . .
C63 C 0.4974(3) -0.1538(3) 0.17751(16) 0.0369(12) Uani 1 1 d . . .
H63A H 0.4965 -0.1871 0.1994 0.055 Uiso 1 1 calc R . .
H63B H 0.4958 -0.1777 0.1517 0.055 Uiso 1 1 calc R . .
H63C H 0.4579 -0.1234 0.1798 0.055 Uiso 1 1 calc R . .
C64 C 0.6239(3) -0.1602(3) 0.17762(15) 0.0321(11) Uani 1 1 d . . .
H64A H 0.6217 -0.1927 0.1999 0.048 Uiso 1 1 calc R . .
H64B H 0.6665 -0.1343 0.1792 0.048 Uiso 1 1 calc R . .
H64C H 0.6223 -0.1851 0.1522 0.048 Uiso 1 1 calc R . .
C221 C 0.4505(2) 0.1144(2) 0.17136(15) 0.0303(11) Uani 1 1 d . . .
O231 O 0.4570(2) 0.07204(18) 0.19837(10) 0.0399(9) Uani 1 1 d . . .
N241 N 0.4318(2) 0.1783(2) 0.17816(14) 0.0361(10) Uani 1 1 d D . .
H241 H 0.427(3) 0.205(2) 0.1574(12) 0.043 Uiso 1 1 d D . .
C251 C 0.4069(3) 0.1989(3) 0.21744(17) 0.0415(13) Uani 1 1 d D . .
H25A H 0.4035 0.2492 0.2185 0.050 Uiso 1 1 calc R . .
H25B H 0.4400 0.1843 0.2381 0.050 Uiso 1 1 calc R . .
C261 C 0.3375(3) 0.1678(3) 0.22664(17) 0.0455(14) Uani 1 1 d D . .
H26A H 0.3037 0.1873 0.2078 0.055 Uiso 1 1 calc R . .
H26B H 0.3399 0.1182 0.2215 0.055 Uiso 1 1 calc R . .
C271 C 0.3121(3) 0.1786(3) 0.26852(18) 0.0493(15) Uani 1 1 d D . .
H27A H 0.3021 0.2276 0.2725 0.059 Uiso 1 1 calc R . .
H27B H 0.3485 0.1656 0.2877 0.059 Uiso 1 1 calc R . .
C281 C 0.2485(3) 0.1373(3) 0.2776(2) 0.0551(16) Uani 1 1 d D . .
H28A H 0.2133 0.1496 0.2576 0.066 Uiso 1 1 calc R . .
H28B H 0.2595 0.0885 0.2736 0.066 Uiso 1 1 calc R . .
C291 C 0.2182(4) 0.1451(4) 0.31803(19) 0.0565(17) Uani 1 1 d D . .
H29A H 0.2044 0.1933 0.3217 0.068 Uiso 1 1 calc R . .
H29B H 0.2534 0.1346 0.3383 0.068 Uiso 1 1 calc R . .
C301 C 0.1571(4) 0.1001(4) 0.3253(2) 0.081(3) Uani 1 1 d D . .
H30A H 0.1394 0.1083 0.3524 0.122 Uiso 1 1 calc R . .
H30B H 0.1705 0.0522 0.3227 0.122 Uiso 1 1 calc R . .
H30C H 0.1216 0.1106 0.3056 0.122 Uiso 1 1 calc R . .
C222 C 0.3882(2) 0.0682(2) 0.11374(14) 0.0287(10) Uani 1 1 d . . .
O232 O 0.3699(2) 0.01139(18) 0.12327(12) 0.0442(10) Uani 1 1 d . . .
N242 N 0.3510(2) 0.1116(2) 0.09291(15) 0.0403(11) Uani 1 1 d D . .
H242 H 0.368(3) 0.1513(17) 0.0873(18) 0.048 Uiso 1 1 d D . .
C252 C 0.2828(3) 0.0956(3) 0.07928(19) 0.0500(15) Uani 1 1 d D . .
H25C H 0.2785 0.0456 0.0761 0.060 Uiso 1 1 calc R . .
H25D H 0.2751 0.1168 0.0528 0.060 Uiso 1 1 calc R . .
C262 C 0.2291(7) 0.1205(6) 0.1083(4) 0.149(5) Uiso 1 1 d D . .
H26C H 0.2401 0.1037 0.1355 0.179 Uiso 1 1 calc R . .
H26D H 0.1843 0.1015 0.1005 0.179 Uiso 1 1 calc R . .
C272 C 0.2245(6) 0.1976(5) 0.1091(3) 0.110(3) Uiso 1 1 d D . .
H27C H 0.2049 0.2118 0.1352 0.132 Uiso 1 1 calc R . .
H27D H 0.2712 0.2166 0.1075 0.132 Uiso 1 1 calc R . .
C282 C 0.1826(9) 0.2277(8) 0.0763(5) 0.190(7) Uiso 1 1 d D . .
H28C H 0.2067 0.2202 0.0506 0.228 Uiso 1 1 calc R . .
H28D H 0.1388 0.2027 0.0749 0.228 Uiso 1 1 calc R . .
C292 C 0.1681(9) 0.2995(8) 0.0802(5) 0.196(7) Uiso 1 1 d D . .
H29C H 0.2114 0.3248 0.0767 0.235 Uiso 1 1 calc R . .
H29D H 0.1521 0.3079 0.1079 0.235 Uiso 1 1 calc R . .
C302 C 0.1161(10) 0.3294(10) 0.0516(6) 0.228(9) Uiso 1 1 d D . .
H30D H 0.1098 0.3780 0.0575 0.341 Uiso 1 1 calc R . .
H30E H 0.0726 0.3055 0.0547 0.341 Uiso 1 1 calc R . .
H30F H 0.1324 0.3242 0.0240 0.341 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0320(5) 0.0208(4) 0.0283(4) 0.000 0.000 -0.0010(3)
CL2 0.0406(7) 0.0262(6) 0.0463(7) 0.0024(5) 0.0133(6) 0.0030(5)
CL1 0.0445(7) 0.0248(6) 0.0316(6) 0.0029(5) 0.0051(5) -0.0011(5)
N1 0.027(2) 0.0217(19) 0.027(2) 0.0019(16) 0.0041(16) 0.0027(16)
C2 0.031(3) 0.020(2) 0.028(2) 0.0025(18) -0.002(2) 0.0005(19)
C3 0.032(3) 0.021(2) 0.029(2) 0.0030(19) 0.001(2) -0.0002(19)
C4 0.029(2) 0.022(2) 0.027(2) -0.0019(18) 0.0012(19) -0.0015(19)
C5 0.026(2) 0.024(2) 0.027(2) -0.0002(19) -0.0037(18) 0.0000(18)
C6 0.024(2) 0.022(2) 0.026(2) -0.0033(18) -0.0049(18) 0.0005(18)
C21 0.027(2) 0.023(2) 0.033(3) 0.0084(19) 0.004(2) 0.0038(19)
C41 0.032(3) 0.028(3) 0.032(3) 0.006(2) 0.008(2) 0.000(2)
C42 0.046(4) 0.067(4) 0.061(4) -0.008(3) 0.019(3) -0.026(3)
C43 0.057(4) 0.039(3) 0.031(3) 0.011(2) 0.010(3) 0.014(3)
C44 0.052(3) 0.045(3) 0.037(3) 0.008(2) 0.016(3) 0.018(3)
C61 0.030(2) 0.026(2) 0.023(2) 0.0034(19) -0.0017(19) 0.0011(19)
C62 0.066(4) 0.036(3) 0.026(3) 0.002(2) -0.005(3) 0.010(3)
C63 0.034(3) 0.037(3) 0.040(3) 0.017(2) 0.000(2) -0.001(2)
C64 0.036(3) 0.033(3) 0.027(2) 0.010(2) -0.002(2) 0.008(2)
C221 0.028(3) 0.029(3) 0.035(3) 0.002(2) 0.004(2) 0.002(2)
O231 0.054(2) 0.034(2) 0.0312(19) 0.0012(16) 0.0066(17) 0.0129(17)
N241 0.045(3) 0.023(2) 0.040(3) -0.0011(18) 0.009(2) 0.0024(19)
C251 0.052(3) 0.029(3) 0.044(3) -0.007(2) 0.012(3) 0.003(2)
C261 0.044(3) 0.046(3) 0.046(3) 0.003(3) 0.008(3) 0.007(3)
C271 0.047(3) 0.051(4) 0.050(4) 0.004(3) 0.003(3) 0.011(3)
C281 0.057(4) 0.052(4) 0.056(4) 0.002(3) 0.011(3) -0.001(3)
C291 0.063(4) 0.058(4) 0.048(4) 0.004(3) 0.014(3) 0.002(3)
C301 0.094(6) 0.080(6) 0.069(5) 0.003(4) 0.034(5) -0.029(5)
C222 0.030(3) 0.026(3) 0.030(2) -0.004(2) 0.006(2) 0.000(2)
O232 0.043(2) 0.0264(19) 0.063(3) 0.0067(18) 0.0011(19) -0.0058(16)
N242 0.030(2) 0.034(2) 0.057(3) 0.015(2) -0.003(2) -0.0052(19)
C252 0.036(3) 0.059(4) 0.055(4) -0.002(3) -0.007(3) -0.004(3)

_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 CL1 2.2292(12) 6_554 ?
Zn1 CL1 2.2292(12) . ?
Zn1 CL2 2.3051(13) . ?
Zn1 CL2 2.3051(13) 6_554 ?
N1 C2 1.347(6) . ?
N1 C6 1.353(6) . ?
N1 H1 0.870(19) . ?
C2 C3 1.354(7) . ?
C2 C21 1.510(6) . ?
C3 C4 1.403(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(6) . ?
C4 C41 1.536(6) . ?
C5 C6 1.371(6) . ?
C5 H5 0.9500 . ?
C6 C61 1.513(6) . ?
C21 C221 1.527(7) . ?
C21 C222 1.556(7) . ?
C21 H21 1.0000 . ?
C41 C44 1.529(7) . ?
C41 C43 1.531(7) . ?
C41 C42 1.535(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C61 C64 1.524(6) . ?
C61 C62 1.539(7) . ?
C61 C63 1.540(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C221 O231 1.232(6) . ?
C221 N241 1.326(6) . ?
N241 C251 1.456(7) . ?
N241 H241 0.88(2) . ?
C251 C261 1.522(8) . ?
C251 H25A 0.9900 . ?
C251 H25B 0.9900 . ?
C261 C271 1.499(8) . ?
C261 H26A 0.9900 . ?
C261 H26B 0.9900 . ?
C271 C281 1.518(8) . ?
C271 H27A 0.9900 . ?
C271 H27B 0.9900 . ?
C281 C291 1.484(8) . ?
C281 H28A 0.9900 . ?
C281 H28B 0.9900 . ?
C291 C301 1.508(9) . ?
C291 H29A 0.9900 . ?
C291 H29B 0.9900 . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C222 O232 1.214(6) . ?
C222 N242 1.320(7) . ?
N242 C252 1.446(7) . ?
N242 H242 0.87(2) . ?
C252 C262 1.512(12) . ?
C252 H25C 0.9900 . ?
C252 H25D 0.9900 . ?
C262 C272 1.515(11) . ?
C262 H26C 0.9900 . ?
C262 H26D 0.9900 . ?
C272 C282 1.493(11) . ?
C272 H27C 0.9900 . ?
C272 H27D 0.9900 . ?
C282 C292 1.442(12) . ?
C282 H28C 0.9900 . ?
C282 H28D 0.9900 . ?
C292 C302 1.515(12) . ?
C292 H29C 0.9900 . ?
C292 H29D 0.9900 . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
C302 H30F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
CL1 Zn1 CL1 115.89(7) 6_554 . ?
CL1 Zn1 CL2 108.32(5) 6_554 . ?
CL1 Zn1 CL2 109.73(4) . . ?
CL1 Zn1 CL2 109.73(4) 6_554 6_554 ?
CL1 Zn1 CL2 108.32(5) . 6_554 ?
CL2 Zn1 CL2 104.20(8) . 6_554 ?
C2 N1 C6 123.8(4) . . ?
C2 N1 H1 114(3) . . ?
C6 N1 H1 122(3) . . ?
N1 C2 C3 119.5(4) . . ?
N1 C2 C21 117.4(4) . . ?
C3 C2 C21 123.1(4) . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 C41 123.0(4) . . ?
C3 C4 C41 119.2(4) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
N1 C6 C5 117.4(4) . . ?
N1 C6 C61 116.4(4) . . ?
C5 C6 C61 126.2(4) . . ?
C2 C21 C221 114.1(4) . . ?
C2 C21 C222 109.5(4) . . ?
C221 C21 C222 105.3(4) . . ?
C2 C21 H21 109.3 . . ?
C221 C21 H21 109.3 . . ?
C222 C21 H21 109.3 . . ?
C44 C41 C43 107.4(4) . . ?
C44 C41 C42 110.3(5) . . ?
C43 C41 C42 110.3(5) . . ?
C44 C41 C4 112.5(4) . . ?
C43 C41 C4 110.3(4) . . ?
C42 C41 C4 106.2(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C6 C61 C64 111.5(4) . . ?
C6 C61 C62 110.6(4) . . ?
C64 C61 C62 109.7(4) . . ?
C6 C61 C63 108.8(4) . . ?
C64 C61 C63 108.2(4) . . ?
C62 C61 C63 108.0(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O231 C221 N241 122.7(5) . . ?
O231 C221 C21 121.4(4) . . ?
N241 C221 C21 115.8(4) . . ?
C221 N241 C251 120.6(4) . . ?
C221 N241 H241 118(4) . . ?
C251 N241 H241 120(4) . . ?
N241 C251 C261 111.7(5) . . ?
N241 C251 H25A 109.3 . . ?
C261 C251 H25A 109.3 . . ?
N241 C251 H25B 109.3 . . ?
C261 C251 H25B 109.3 . . ?
H25A C251 H25B 107.9 . . ?
C271 C261 C251 115.4(5) . . ?
C271 C261 H26A 108.4 . . ?
C251 C261 H26A 108.4 . . ?
C271 C261 H26B 108.4 . . ?
C251 C261 H26B 108.4 . . ?
H26A C261 H26B 107.5 . . ?
C261 C271 C281 112.6(5) . . ?
C261 C271 H27A 109.1 . . ?
C281 C271 H27A 109.1 . . ?
C261 C271 H27B 109.1 . . ?
C281 C271 H27B 109.1 . . ?
H27A C271 H27B 107.8 . . ?
C291 C281 C271 117.1(6) . . ?
C291 C281 H28A 108.0 . . ?
C271 C281 H28A 108.0 . . ?
C291 C281 H28B 108.0 . . ?
C271 C281 H28B 108.0 . . ?
H28A C281 H28B 107.3 . . ?
C281 C291 C301 113.9(6) . . ?
C281 C291 H29A 108.8 . . ?
C301 C291 H29A 108.8 . . ?
C281 C291 H29B 108.8 . . ?
C301 C291 H29B 108.8 . . ?
H29A C291 H29B 107.7 . . ?
C291 C301 H30A 109.5 . . ?
C291 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
C291 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
O232 C222 N242 124.5(5) . . ?
O232 C222 C21 119.7(4) . . ?
N242 C222 C21 115.8(4) . . ?
C222 N242 C252 122.4(5) . . ?
C222 N242 H242 119(4) . . ?
C252 N242 H242 119(4) . . ?
N242 C252 C262 111.8(7) . . ?
N242 C252 H25C 109.3 . . ?
C262 C252 H25C 109.3 . . ?
N242 C252 H25D 109.3 . . ?
C262 C252 H25D 109.3 . . ?
H25C C252 H25D 107.9 . . ?
C252 C262 C272 112.1(10) . . ?
C252 C262 H26C 109.2 . . ?
C272 C262 H26C 109.2 . . ?
C252 C262 H26D 109.2 . . ?
C272 C262 H26D 109.2 . . ?
H26C C262 H26D 107.9 . . ?
C282 C272 C262 114.4(11) . . ?
C282 C272 H27C 108.7 . . ?
C262 C272 H27C 108.7 . . ?
C282 C272 H27D 108.7 . . ?
C262 C272 H27D 108.7 . . ?
H27C C272 H27D 107.6 . . ?
C292 C282 C272 115.4(13) . . ?
C292 C282 H28C 108.4 . . ?
C272 C282 H28C 108.4 . . ?
C292 C282 H28D 108.4 . . ?
C272 C282 H28D 108.4 . . ?
H28C C282 H28D 107.5 . . ?
C282 C292 C302 117.0(15) . . ?
C282 C292 H29C 108.0 . . ?
C302 C292 H29C 108.0 . . ?
C282 C292 H29D 108.0 . . ?
C302 C292 H29D 108.0 . . ?
H29C C292 H29D 107.3 . . ?
C292 C302 H30D 109.5 . . ?
C292 C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
C292 C302 H30F 109.5 . . ?
H30D C302 H30F 109.5 . . ?
H30E C302 H30F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.958
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.092