# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_Zn1

_audit_creation_method           
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H40 Br4 N4 O3 S Zn'
_chemical_formula_weight         1017.81
_chemical_absolute_configuration ad

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   12.0384(4)
_cell_length_b                   13.2068(6)
_cell_length_c                   14.0473(6)
_cell_angle_alpha                111.550(4)
_cell_angle_beta                 102.220(3)
_cell_angle_gamma                102.211(4)
_cell_volume                     1924.64(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8395
_cell_measurement_theta_min      3.1506
_cell_measurement_theta_max      28.7794

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    4.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3038
_exptl_absorpt_correction_T_max  0.5085
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
  ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S Sapphire'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15395
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9933
_reflns_number_gt                8170
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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     
'calc w=1/[σ²(Fo²)+(0.0168P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(6)
_refine_ls_number_reflns         9933
_refine_ls_number_parameters     927
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0485
_refine_ls_wR_factor_gt          0.0471
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.901
_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
Zn1 Zn 0.46595(6) 0.46923(6) 0.80725(5) 0.01490(18) Uani 1 1 d . . .
Zn2 Zn 0.56033(6) 0.51102(6) 0.16084(5) 0.01497(19) Uani 1 1 d . . .
S1 S 0.24224(16) 0.40855(15) 0.60573(13) 0.0218(4) Uani 1 1 d . . .
S2 S 0.77779(17) 0.55598(15) 0.36321(13) 0.0269(5) Uani 1 1 d . . .
Br1 Br 0.19161(6) -0.06393(5) 0.80863(5) 0.03234(19) Uani 1 1 d . . .
Br2 Br 0.02873(6) 0.31498(6) 0.92830(5) 0.02442(18) Uani 1 1 d . . .
Br3 Br 1.02589(6) 0.54910(6) 0.71166(5) 0.02571(18) Uani 1 1 d . . .
Br4 Br 0.83138(7) 0.89935(6) 0.87686(5) 0.02860(19) Uani 1 1 d . . .
Br5 Br 0.00029(6) 0.40986(6) 0.25075(5) 0.02490(18) Uani 1 1 d . . .
Br6 Br 0.22393(7) 0.07627(6) 0.12561(6) 0.0336(2) Uani 1 1 d . . .
Br7 Br 0.87322(6) 1.06321(5) 0.22157(5) 0.02697(18) Uani 1 1 d . . .
Br8 Br 0.99713(6) 0.66507(6) 0.05037(5) 0.02638(19) Uani 1 1 d . . .
O1 O 0.3718(4) 0.4157(4) 0.6472(3) 0.0233(11) Uani 1 1 d . . .
O2 O 0.6527(4) 0.5607(4) 0.3223(3) 0.0233(11) Uani 1 1 d . . .
O3 O 0.4223(4) 0.3190(4) 0.8129(3) 0.0189(11) Uani 1 1 d . . .
O4 O 0.6272(4) 0.4674(3) 0.8003(3) 0.0159(11) Uani 1 1 d . . .
O5 O 0.3930(4) 0.4970(3) 0.1547(3) 0.0159(11) Uani 1 1 d . . .
O6 O 0.6068(4) 0.6677(4) 0.1661(3) 0.0195(12) Uani 1 1 d . . .
N1 N 0.3361(5) 0.5082(4) 0.8778(4) 0.0147(13) Uani 1 1 d . . .
N2 N 0.5352(5) 0.6482(4) 0.8836(4) 0.0147(13) Uani 1 1 d . . .
N3 N 0.5135(5) 0.3338(4) 0.1129(4) 0.0134(13) Uani 1 1 d . . .
N4 N 0.6715(4) 0.4697(4) 0.0677(4) 0.0135(13) Uani 1 1 d . . .
N5 N 0.2230(5) 0.5642(5) 0.2156(4) 0.0174(14) Uani 1 1 d . . .
H5A H 0.2295 0.5838 0.1631 0.021 Uiso 1 1 calc R . .
N6 N 0.6573(5) 0.9020(5) 0.2359(4) 0.0216(14) Uani 1 1 d . . .
H6A H 0.6380 0.9508 0.2118 0.026 Uiso 1 1 calc R . .
N7 N 0.3923(5) 0.1003(4) 0.7606(4) 0.0166(13) Uani 1 1 d U . .
H7A H 0.4691 0.1344 0.7969 0.020 Uiso 1 1 calc R . .
N8 N 0.8138(5) 0.4006(4) 0.7467(4) 0.0188(14) Uani 1 1 d . . .
H8A H 0.8772 0.3931 0.7845 0.023 Uiso 1 1 calc R . .
C1 C 0.3353(5) 0.6253(5) 0.9029(5) 0.0162(14) Uani 1 1 d . . .
H1A H 0.2990 0.6277 0.8332 0.019 Uiso 1 1 calc R . .
C2 C 0.2660(6) 0.6737(5) 0.9792(5) 0.0216(17) Uani 1 1 d . . .
H2A H 0.3027 0.6774 1.0510 0.026 Uiso 1 1 calc R . .
H2B H 0.1819 0.6227 0.9502 0.026 Uiso 1 1 calc R . .
C3 C 0.2692(5) 0.7947(5) 0.9901(5) 0.0247(16) Uani 1 1 d . . .
H3A H 0.2260 0.7891 0.9191 0.030 Uiso 1 1 calc R . .
H3B H 0.2271 0.8269 1.0415 0.030 Uiso 1 1 calc R . .
C4 C 0.3962(6) 0.8750(5) 1.0291(5) 0.0253(17) Uani 1 1 d . . .
H4A H 0.4351 0.8907 1.1049 0.030 Uiso 1 1 calc R . .
H4B H 0.3938 0.9488 1.0275 0.030 Uiso 1 1 calc R . .
C5 C 0.4714(6) 0.8243(6) 0.9592(5) 0.0217(18) Uani 1 1 d . . .
H5B H 0.4402 0.8197 0.8862 0.026 Uiso 1 1 calc R . .
H5C H 0.5557 0.8754 0.9918 0.026 Uiso 1 1 calc R . .
C6 C 0.4670(5) 0.7053(5) 0.9504(5) 0.0150(14) Uani 1 1 d . . .
H6B H 0.5004 0.7124 1.0249 0.018 Uiso 1 1 calc R . .
C7 C 0.2616(5) 0.4408(5) 0.9002(5) 0.0166(16) Uani 1 1 d . . .
H7B H 0.2121 0.4730 0.9387 0.020 Uiso 1 1 calc R . .
C8 C 0.2476(6) 0.3216(5) 0.8717(4) 0.0113(15) Uani 1 1 d . . .
C9 C 0.1491(6) 0.2536(6) 0.8845(5) 0.0155(16) Uani 1 1 d . . .
C10 C 0.1325(6) 0.1405(6) 0.8629(5) 0.0166(17) Uani 1 1 d . . .
H10A H 0.0664 0.0979 0.8742 0.020 Uiso 1 1 calc R . .
C11 C 0.2136(6) 0.0881(5) 0.8242(5) 0.0166(16) Uani 1 1 d . . .
C12 C 0.3075(6) 0.1467(6) 0.8025(4) 0.0149(16) Uani 1 1 d . . .
C13 C 0.3279(6) 0.2672(6) 0.8301(5) 0.0168(17) Uani 1 1 d . . .
C14 C 0.3548(5) -0.0032(5) 0.6584(4) 0.0181(14) Uani 1 1 d . . .
H14A H 0.2967 -0.0657 0.6638 0.022 Uiso 1 1 calc R . .
C15 C 0.4660(5) -0.0393(5) 0.6472(5) 0.0268(17) Uani 1 1 d . . .
H15A H 0.5014 -0.0509 0.7104 0.040 Uiso 1 1 calc R . .
H15B H 0.5247 0.0210 0.6423 0.040 Uiso 1 1 calc R . .
H15C H 0.4429 -0.1110 0.5818 0.040 Uiso 1 1 calc R . .
C16 C 0.2926(5) 0.0140(5) 0.5627(4) 0.0161(14) Uani 1 1 d . . .
C17 C 0.1706(5) -0.0408(5) 0.5115(5) 0.0207(16) Uani 1 1 d . . .
H17A H 0.1268 -0.0840 0.5404 0.025 Uiso 1 1 calc R . .
C18 C 0.1103(6) -0.0344(6) 0.4186(5) 0.0251(18) Uani 1 1 d . . .
H18A H 0.0264 -0.0718 0.3850 0.030 Uiso 1 1 calc R . .
C19 C 0.1752(7) 0.0279(6) 0.3759(5) 0.0263(19) Uani 1 1 d . . .
H19A H 0.1362 0.0315 0.3115 0.032 Uiso 1 1 calc R . .
C20 C 0.2956(6) 0.0840(6) 0.4269(5) 0.0269(18) Uani 1 1 d . . .
H20A H 0.3397 0.1273 0.3982 0.032 Uiso 1 1 calc R . .
C21 C 0.3531(5) 0.0777(5) 0.5201(5) 0.0196(16) Uani 1 1 d . . .
H21A H 0.4362 0.1184 0.5553 0.024 Uiso 1 1 calc R . .
C22 C 0.6375(5) 0.7073(5) 0.8870(4) 0.0113(15) Uani 1 1 d . . .
H22A H 0.6612 0.7880 0.9287 0.014 Uiso 1 1 calc R . .
C23 C 0.7193(6) 0.6651(6) 0.8351(5) 0.0143(16) Uani 1 1 d . . .
C24 C 0.8161(7) 0.7400(5) 0.8296(5) 0.0170(17) Uani 1 1 d . . .
C25 C 0.9043(6) 0.7069(6) 0.7914(5) 0.0202(17) Uani 1 1 d . . .
H25A H 0.9673 0.7599 0.7866 0.024 Uiso 1 1 calc R . .
C26 C 0.8980(6) 0.5938(6) 0.7604(5) 0.0173(17) Uani 1 1 d . . .
C27 C 0.8075(6) 0.5103(6) 0.7638(5) 0.0139(16) Uani 1 1 d . . .
C28 C 0.7111(6) 0.5452(6) 0.7994(5) 0.0169(17) Uani 1 1 d . . .
C29 C 0.7138(5) 0.2972(5) 0.6650(4) 0.0190(14) Uani 1 1 d . . .
H29A H 0.6419 0.2950 0.6901 0.023 Uiso 1 1 calc R . .
C30 C 0.7518(6) 0.1941(6) 0.6632(5) 0.0251(18) Uani 1 1 d . . .
H30A H 0.7587 0.1907 0.7326 0.038 Uiso 1 1 calc R . .
H30B H 0.8295 0.2014 0.6506 0.038 Uiso 1 1 calc R . .
H30C H 0.6918 0.1237 0.6052 0.038 Uiso 1 1 calc R . .
C31 C 0.6818(5) 0.2998(5) 0.5565(4) 0.0162(14) Uani 1 1 d . . .
C32 C 0.5777(6) 0.3187(5) 0.5168(5) 0.0264(17) Uani 1 1 d . . .
H32A H 0.5267 0.3329 0.5599 0.032 Uiso 1 1 calc R . .
C33 C 0.5447(7) 0.3177(6) 0.4152(5) 0.038(2) Uani 1 1 d . . .
H33A H 0.4718 0.3302 0.3890 0.046 Uiso 1 1 calc R . .
C34 C 0.6201(8) 0.2982(7) 0.3528(6) 0.042(2) Uani 1 1 d . . .
H34A H 0.5992 0.2968 0.2831 0.050 Uiso 1 1 calc R . .
C35 C 0.7247(7) 0.2809(6) 0.3925(6) 0.031(2) Uani 1 1 d . . .
H35A H 0.7765 0.2685 0.3499 0.037 Uiso 1 1 calc R . .
C36 C 0.7573(6) 0.2810(5) 0.4929(5) 0.0241(16) Uani 1 1 d . . .
H36A H 0.8303 0.2684 0.5186 0.029 Uiso 1 1 calc R . .
C37 C 0.1537(6) 0.2792(6) 0.5971(5) 0.0286(19) Uani 1 1 d . . .
H37A H 0.1598 0.2858 0.6700 0.043 Uiso 1 1 calc R . .
H37B H 0.1820 0.2164 0.5593 0.043 Uiso 1 1 calc R . .
H37C H 0.0699 0.2635 0.5572 0.043 Uiso 1 1 calc R . .
C38 C 0.2146(7) 0.3674(6) 0.4656(5) 0.0302(19) Uani 1 1 d . . .
H38A H 0.2679 0.4266 0.4549 0.045 Uiso 1 1 calc R . .
H38B H 0.1310 0.3586 0.4317 0.045 Uiso 1 1 calc R . .
H38C H 0.2297 0.2943 0.4327 0.045 Uiso 1 1 calc R . .
C39 C 0.6080(5) 0.2902(5) 0.0807(4) 0.0158(15) Uani 1 1 d . . .
H39A H 0.6782 0.3221 0.1477 0.019 Uiso 1 1 calc R . .
C40 C 0.5800(6) 0.1590(6) 0.0299(5) 0.0178(16) Uani 1 1 d . . .
H40A H 0.5645 0.1291 0.0826 0.021 Uiso 1 1 calc R . .
H40B H 0.5072 0.1229 -0.0343 0.021 Uiso 1 1 calc R . .
C41 C 0.6860(6) 0.1293(6) -0.0030(5) 0.0245(17) Uani 1 1 d . . .
H41A H 0.7565 0.1600 0.0624 0.029 Uiso 1 1 calc R . .
H41B H 0.6664 0.0448 -0.0383 0.029 Uiso 1 1 calc R . .
C42 C 0.7170(5) 0.1783(5) -0.0797(4) 0.0190(14) Uani 1 1 d . . .
H42A H 0.7862 0.1574 -0.0990 0.023 Uiso 1 1 calc R . .
H42B H 0.6481 0.1443 -0.1469 0.023 Uiso 1 1 calc R . .
C43 C 0.7477(6) 0.3077(5) -0.0299(5) 0.0190(16) Uani 1 1 d . . .
H43A H 0.7619 0.3363 -0.0837 0.023 Uiso 1 1 calc R . .
H43B H 0.8223 0.3425 0.0323 0.023 Uiso 1 1 calc R . .
C44 C 0.6460(5) 0.3441(5) 0.0080(4) 0.0180(14) Uani 1 1 d . . .
H44A H 0.5751 0.3158 -0.0577 0.022 Uiso 1 1 calc R . .
C45 C 0.4172(6) 0.2674(6) 0.1100(4) 0.0166(16) Uani 1 1 d . . .
H45A H 0.4073 0.1877 0.0844 0.020 Uiso 1 1 calc R . .
C46 C 0.3214(6) 0.3080(5) 0.1441(5) 0.0139(16) Uani 1 1 d . . .
C47 C 0.2274(7) 0.2298(6) 0.1550(5) 0.0214(18) Uani 1 1 d . . .
C48 C 0.1381(6) 0.2623(6) 0.1889(5) 0.0191(17) Uani 1 1 d . . .
H48A H 0.0783 0.2099 0.1978 0.023 Uiso 1 1 calc R . .
C49 C 0.1343(6) 0.3753(6) 0.2111(5) 0.0181(17) Uani 1 1 d . . .
C50 C 0.2190(6) 0.4528(5) 0.2007(4) 0.0135(15) Uani 1 1 d . . .
C51 C 0.3151(6) 0.4173(5) 0.1648(5) 0.0126(15) Uani 1 1 d U . .
C52 C 0.2169(5) 0.6506(5) 0.3155(4) 0.0185(14) Uani 1 1 d . . .
H52A H 0.1310 0.6388 0.3119 0.022 Uiso 1 1 calc R . .
C53 C 0.2691(7) 0.7660(6) 0.3151(5) 0.0264(19) Uani 1 1 d . . .
H53A H 0.2184 0.7701 0.2530 0.040 Uiso 1 1 calc R . .
H53B H 0.3502 0.7742 0.3102 0.040 Uiso 1 1 calc R . .
H53C H 0.2721 0.8280 0.3819 0.040 Uiso 1 1 calc R . .
C54 C 0.2855(5) 0.6481(5) 0.4182(4) 0.0172(14) Uani 1 1 d . . .
C55 C 0.3924(5) 0.6254(5) 0.4287(5) 0.0234(16) Uani 1 1 d . . .
H55A H 0.4220 0.6048 0.3690 0.028 Uiso 1 1 calc R . .
C56 C 0.4573(6) 0.6326(6) 0.5268(6) 0.0311(19) Uani 1 1 d . . .
H56A H 0.5322 0.6187 0.5341 0.037 Uiso 1 1 calc R . .
C57 C 0.4142(8) 0.6597(6) 0.6140(6) 0.035(2) Uani 1 1 d . . .
H57A H 0.4584 0.6640 0.6807 0.043 Uiso 1 1 calc R . .
C58 C 0.3045(8) 0.6805(6) 0.6012(6) 0.034(2) Uani 1 1 d . . .
H58A H 0.2735 0.6996 0.6600 0.041 Uiso 1 1 calc R . .
C59 C 0.2406(6) 0.6737(5) 0.5040(5) 0.0253(17) Uani 1 1 d . . .
H59A H 0.1652 0.6866 0.4958 0.030 Uiso 1 1 calc R . .
C60 C 0.7508(5) 0.5427(5) 0.0582(4) 0.0128(15) Uani 1 1 d U . .
H60A H 0.7958 0.5126 0.0133 0.015 Uiso 1 1 calc R . .
C61 C 0.7801(6) 0.6659(5) 0.1077(4) 0.0114(15) Uani 1 1 d . . .
C62 C 0.8838(6) 0.7336(6) 0.1013(5) 0.0142(16) Uani 1 1 d . . .
C63 C 0.9106(6) 0.8489(6) 0.1333(5) 0.0203(17) Uani 1 1 d . . .
H63A H 0.9789 0.8920 0.1252 0.024 Uiso 1 1 calc R . .
C64 C 0.8330(6) 0.9007(6) 0.1788(5) 0.0185(17) Uani 1 1 d . . .
C65 C 0.7327(6) 0.8436(6) 0.1934(5) 0.0143(16) Uani 1 1 d . . .
C66 C 0.7041(6) 0.7224(6) 0.1569(5) 0.0123(15) Uani 1 1 d . . .
C67 C 0.6092(5) 0.8856(5) 0.3186(4) 0.0172(14) Uani 1 1 d . . .
H67A H 0.5518 0.8059 0.2865 0.021 Uiso 1 1 calc R . .
C68 C 0.5398(5) 0.9718(5) 0.3486(5) 0.0236(16) Uani 1 1 d . . .
H68A H 0.4740 0.9550 0.2847 0.035 Uiso 1 1 calc R . .
H68B H 0.5941 1.0500 0.3751 0.035 Uiso 1 1 calc R . .
H68C H 0.5071 0.9654 0.4052 0.035 Uiso 1 1 calc R . .
C69 C 0.7022(6) 0.9047(5) 0.4201(4) 0.0175(15) Uani 1 1 d . . .
C70 C 0.8189(6) 0.9746(5) 0.4569(5) 0.0239(17) Uani 1 1 d . . .
H70A H 0.8470 1.0090 0.4141 0.029 Uiso 1 1 calc R . .
C71 C 0.8966(6) 0.9960(6) 0.5556(5) 0.0275(19) Uani 1 1 d . . .
H71A H 0.9769 1.0445 0.5788 0.033 Uiso 1 1 calc R . .
C72 C 0.8600(7) 0.9484(6) 0.6210(5) 0.0283(19) Uani 1 1 d . . .
H72A H 0.9135 0.9640 0.6887 0.034 Uiso 1 1 calc R . .
C73 C 0.7417(7) 0.8767(6) 0.5841(5) 0.0311(19) Uani 1 1 d . . .
H73A H 0.7131 0.8426 0.6268 0.037 Uiso 1 1 calc R . .
C74 C 0.6665(6) 0.8557(5) 0.4851(5) 0.0267(17) Uani 1 1 d . . .
H74A H 0.5868 0.8053 0.4604 0.032 Uiso 1 1 calc R . .
C75 C 0.8786(7) 0.6858(6) 0.3778(5) 0.034(2) Uani 1 1 d . . .
H75A H 0.8827 0.6784 0.3068 0.050 Uiso 1 1 calc R . .
H75B H 0.9586 0.6997 0.4246 0.050 Uiso 1 1 calc R . .
H75C H 0.8497 0.7502 0.4102 0.050 Uiso 1 1 calc R . .
C76 C 0.7998(7) 0.5916(6) 0.5033(5) 0.034(2) Uani 1 1 d . . .
H76A H 0.7515 0.5267 0.5105 0.051 Uiso 1 1 calc R . .
H76B H 0.7751 0.6592 0.5355 0.051 Uiso 1 1 calc R . .
H76C H 0.8847 0.6085 0.5406 0.051 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.969(4) . ?
Zn1 O3 1.978(5) . ?
Zn1 O1 2.062(4) . ?
Zn1 N1 2.077(5) . ?
Zn1 N2 2.088(5) . ?
Zn2 O5 1.964(4) . ?
Zn2 O6 1.995(5) . ?
Zn2 N4 2.080(5) . ?
Zn2 O2 2.084(4) . ?
Zn2 N3 2.091(5) . ?
S1 O1 1.515(5) . ?
S1 C37 1.758(7) . ?
S1 C38 1.773(6) . ?
S2 O2 1.517(5) . ?
S2 C75 1.791(7) . ?
S2 C76 1.792(7) . ?
Br1 C11 1.891(7) . ?
Br2 C9 1.909(7) . ?
Br3 C26 1.929(7) . ?
Br4 C24 1.913(7) . ?
Br5 C49 1.905(7) . ?
Br6 C47 1.904(7) . ?
Br7 C64 1.921(7) . ?
Br8 C62 1.912(7) . ?
O3 C13 1.314(8) . ?
O4 C28 1.286(8) . ?
O5 C51 1.325(7) . ?
O6 C66 1.299(8) . ?
N1 C7 1.297(7) . ?
N1 C1 1.456(7) . ?
N2 C22 1.292(8) . ?
N2 C6 1.481(8) . ?
N3 C45 1.279(8) . ?
N3 C39 1.461(8) . ?
N4 C60 1.272(7) . ?
N4 C44 1.484(7) . ?
N5 C50 1.396(8) . ?
N5 C52 1.476(7) . ?
N6 C65 1.401(8) . ?
N6 C67 1.466(7) . ?
N7 C12 1.421(9) . ?
N7 C14 1.469(7) . ?
N8 C27 1.400(8) . ?
N8 C29 1.483(7) . ?
C1 C2 1.534(8) . ?
C1 C6 1.549(7) . ?
C2 C3 1.540(8) . ?
C3 C4 1.515(8) . ?
C4 C5 1.544(9) . ?
C5 C6 1.519(9) . ?
C7 C8 1.436(9) . ?
C8 C9 1.416(9) . ?
C8 C13 1.420(9) . ?
C9 C10 1.370(9) . ?
C10 C11 1.401(10) . ?
C11 C12 1.385(9) . ?
C12 C13 1.444(9) . ?
C14 C16 1.512(7) . ?
C14 C15 1.532(8) . ?
C16 C21 1.376(8) . ?
C16 C17 1.385(8) . ?
C17 C18 1.394(9) . ?
C18 C19 1.391(9) . ?
C19 C20 1.370(9) . ?
C20 C21 1.386(8) . ?
C22 C23 1.431(9) . ?
C23 C24 1.397(9) . ?
C23 C28 1.448(9) . ?
C24 C25 1.368(10) . ?
C25 C26 1.373(9) . ?
C26 C27 1.399(9) . ?
C27 C28 1.453(9) . ?
C29 C31 1.507(7) . ?
C29 C30 1.519(8) . ?
C31 C32 1.372(8) . ?
C31 C36 1.400(8) . ?
C32 C33 1.392(9) . ?
C33 C34 1.389(11) . ?
C34 C35 1.366(11) . ?
C35 C36 1.380(9) . ?
C39 C44 1.533(8) . ?
C39 C40 1.539(9) . ?
C40 C41 1.525(9) . ?
C41 C42 1.517(8) . ?
C42 C43 1.514(8) . ?
C43 C44 1.533(8) . ?
C45 C46 1.468(9) . ?
C46 C51 1.386(9) . ?
C46 C47 1.437(9) . ?
C47 C48 1.353(10) . ?
C48 C49 1.421(9) . ?
C49 C50 1.356(9) . ?
C50 C51 1.455(9) . ?
C52 C54 1.519(8) . ?
C52 C53 1.523(8) . ?
C54 C55 1.372(8) . ?
C54 C59 1.383(8) . ?
C55 C56 1.391(8) . ?
C56 C57 1.387(10) . ?
C57 C58 1.394(11) . ?
C58 C59 1.379(9) . ?
C60 C61 1.442(8) . ?
C61 C62 1.414(9) . ?
C61 C66 1.432(9) . ?
C62 C63 1.360(9) . ?
C63 C64 1.397(9) . ?
C64 C65 1.379(9) . ?
C65 C66 1.426(9) . ?
C67 C69 1.513(8) . ?
C67 C68 1.540(8) . ?
C69 C70 1.374(8) . ?
C69 C74 1.385(8) . ?
C70 C71 1.389(9) . ?
C71 C72 1.383(10) . ?
C72 C73 1.396(10) . ?
C73 C74 1.381(8) . ?

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
O4 Zn1 O3 94.13(18) . . ?
O4 Zn1 O1 101.71(18) . . ?
O3 Zn1 O1 98.22(18) . . ?
O4 Zn1 N1 157.41(18) . . ?
O3 Zn1 N1 88.3(2) . . ?
O1 Zn1 N1 100.15(19) . . ?
O4 Zn1 N2 87.8(2) . . ?
O3 Zn1 N2 151.04(19) . . ?
O1 Zn1 N2 109.70(19) . . ?
N1 Zn1 N2 79.6(2) . . ?
O5 Zn2 O6 97.33(18) . . ?
O5 Zn2 N4 143.94(18) . . ?
O6 Zn2 N4 88.02(19) . . ?
O5 Zn2 O2 105.19(17) . . ?
O6 Zn2 O2 96.13(17) . . ?
N4 Zn2 O2 109.66(18) . . ?
O5 Zn2 N3 87.34(19) . . ?
O6 Zn2 N3 164.51(18) . . ?
N4 Zn2 N3 79.71(19) . . ?
O2 Zn2 N3 96.88(18) . . ?
O1 S1 C37 106.8(3) . . ?
O1 S1 C38 104.1(3) . . ?
C37 S1 C38 98.0(3) . . ?
O2 S2 C75 105.8(3) . . ?
O2 S2 C76 103.6(3) . . ?
C75 S2 C76 98.5(3) . . ?
S1 O1 Zn1 124.7(3) . . ?
S2 O2 Zn2 124.7(3) . . ?
C13 O3 Zn1 129.7(4) . . ?
C28 O4 Zn1 128.7(4) . . ?
C51 O5 Zn2 128.1(4) . . ?
C66 O6 Zn2 128.7(4) . . ?
C7 N1 C1 120.6(5) . . ?
C7 N1 Zn1 126.8(4) . . ?
C1 N1 Zn1 112.6(4) . . ?
C22 N2 C6 120.1(5) . . ?
C22 N2 Zn1 124.6(5) . . ?
C6 N2 Zn1 114.6(4) . . ?
C45 N3 C39 121.7(6) . . ?
C45 N3 Zn2 127.6(5) . . ?
C39 N3 Zn2 110.7(4) . . ?
C60 N4 C44 122.2(5) . . ?
C60 N4 Zn2 124.6(4) . . ?
C44 N4 Zn2 113.1(4) . . ?
C50 N5 C52 123.0(5) . . ?
C65 N6 C67 123.0(5) . . ?
C12 N7 C14 121.6(5) . . ?
C27 N8 C29 120.2(5) . . ?
N1 C1 C2 117.2(5) . . ?
N1 C1 C6 108.2(5) . . ?
C2 C1 C6 109.0(5) . . ?
C1 C2 C3 109.4(5) . . ?
C4 C3 C2 112.1(5) . . ?
C3 C4 C5 112.1(5) . . ?
C6 C5 C4 110.8(5) . . ?
N2 C6 C5 115.1(5) . . ?
N2 C6 C1 107.7(4) . . ?
C5 C6 C1 110.1(5) . . ?
N1 C7 C8 125.5(6) . . ?
C9 C8 C13 117.6(6) . . ?
C9 C8 C7 119.2(6) . . ?
C13 C8 C7 123.2(6) . . ?
C10 C9 C8 122.5(6) . . ?
C10 C9 Br2 116.6(5) . . ?
C8 C9 Br2 120.9(5) . . ?
C9 C10 C11 119.5(7) . . ?
C12 C11 C10 121.3(6) . . ?
C12 C11 Br1 122.1(5) . . ?
C10 C11 Br1 116.6(5) . . ?
C11 C12 N7 125.5(6) . . ?
C11 C12 C13 118.8(6) . . ?
N7 C12 C13 115.6(6) . . ?
O3 C13 C8 124.4(6) . . ?
O3 C13 C12 115.6(6) . . ?
C8 C13 C12 120.0(6) . . ?
N7 C14 C16 112.5(5) . . ?
N7 C14 C15 107.5(4) . . ?
C16 C14 C15 113.0(5) . . ?
C21 C16 C17 117.7(6) . . ?
C21 C16 C14 122.8(5) . . ?
C17 C16 C14 119.4(6) . . ?
C16 C17 C18 121.8(6) . . ?
C19 C18 C17 118.8(6) . . ?
C20 C19 C18 119.9(6) . . ?
C19 C20 C21 120.2(7) . . ?
C16 C21 C20 121.5(6) . . ?
N2 C22 C23 127.4(6) . . ?
C24 C23 C22 121.0(6) . . ?
C24 C23 C28 118.7(6) . . ?
C22 C23 C28 119.9(6) . . ?
C25 C24 C23 123.8(6) . . ?
C25 C24 Br4 116.0(6) . . ?
C23 C24 Br4 120.2(5) . . ?
C24 C25 C26 117.3(7) . . ?
C25 C26 C27 124.8(7) . . ?
C25 C26 Br3 117.0(5) . . ?
C27 C26 Br3 118.2(5) . . ?
C26 C27 N8 122.7(6) . . ?
C26 C27 C28 117.4(6) . . ?
N8 C27 C28 119.4(6) . . ?
O4 C28 C23 125.1(6) . . ?
O4 C28 C27 117.0(6) . . ?
C23 C28 C27 117.8(6) . . ?
N8 C29 C31 111.8(5) . . ?
N8 C29 C30 106.6(5) . . ?
C31 C29 C30 113.6(5) . . ?
C32 C31 C36 118.5(6) . . ?
C32 C31 C29 121.1(6) . . ?
C36 C31 C29 120.5(6) . . ?
C31 C32 C33 121.9(6) . . ?
C34 C33 C32 118.9(7) . . ?
C35 C34 C33 119.3(7) . . ?
C34 C35 C36 121.9(7) . . ?
C35 C36 C31 119.5(6) . . ?
N3 C39 C44 106.9(5) . . ?
N3 C39 C40 116.8(5) . . ?
C44 C39 C40 112.6(5) . . ?
C41 C40 C39 109.5(5) . . ?
C42 C41 C40 111.8(5) . . ?
C43 C42 C41 111.5(5) . . ?
C42 C43 C44 110.9(5) . . ?
N4 C44 C39 106.5(4) . . ?
N4 C44 C43 115.4(5) . . ?
C39 C44 C43 112.5(5) . . ?
N3 C45 C46 123.4(6) . . ?
C51 C46 C47 117.9(6) . . ?
C51 C46 C45 123.7(6) . . ?
C47 C46 C45 118.5(6) . . ?
C48 C47 C46 121.7(7) . . ?
C48 C47 Br6 116.5(6) . . ?
C46 C47 Br6 121.9(5) . . ?
C47 C48 C49 119.5(7) . . ?
C50 C49 C48 121.9(6) . . ?
C50 C49 Br5 121.8(5) . . ?
C48 C49 Br5 116.2(5) . . ?
C49 C50 N5 127.6(6) . . ?
C49 C50 C51 118.2(6) . . ?
N5 C50 C51 114.2(6) . . ?
O5 C51 C46 124.5(6) . . ?
O5 C51 C50 114.6(6) . . ?
C46 C51 C50 120.8(6) . . ?
N5 C52 C54 114.1(5) . . ?
N5 C52 C53 105.2(5) . . ?
C54 C52 C53 110.2(5) . . ?
C55 C54 C59 119.8(6) . . ?
C55 C54 C52 121.5(5) . . ?
C59 C54 C52 118.6(6) . . ?
C54 C55 C56 119.9(6) . . ?
C57 C56 C55 121.0(7) . . ?
C56 C57 C58 118.3(7) . . ?
C59 C58 C57 120.6(7) . . ?
C58 C59 C54 120.4(7) . . ?
N4 C60 C61 127.5(6) . . ?
C62 C61 C66 118.4(6) . . ?
C62 C61 C60 118.9(6) . . ?
C66 C61 C60 122.5(6) . . ?
C63 C62 C61 123.1(6) . . ?
C63 C62 Br8 116.7(5) . . ?
C61 C62 Br8 120.2(5) . . ?
C62 C63 C64 116.8(7) . . ?
C65 C64 C63 124.7(7) . . ?
C65 C64 Br7 119.8(5) . . ?
C63 C64 Br7 115.5(5) . . ?
C64 C65 N6 120.8(6) . . ?
C64 C65 C66 117.8(6) . . ?
N6 C65 C66 121.3(6) . . ?
O6 C66 C65 118.0(6) . . ?
O6 C66 C61 123.0(6) . . ?
C65 C66 C61 119.0(6) . . ?
N6 C67 C69 115.1(4) . . ?
N6 C67 C68 106.3(5) . . ?
C69 C67 C68 108.9(4) . . ?
C70 C69 C74 117.0(6) . . ?
C70 C69 C67 124.3(6) . . ?
C74 C69 C67 118.5(6) . . ?
C69 C70 C71 121.1(6) . . ?
C72 C71 C70 121.7(6) . . ?
C71 C72 C73 117.7(6) . . ?
C74 C73 C72 119.6(7) . . ?
C73 C74 C69 122.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 965327'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Cu2

_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_chemical_name_systematic        
;
  ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Cu N4 O2, C H2 Cl2'
_chemical_formula_sum            'C37 H40 Cl2 Cu N4 O2'
_chemical_formula_weight         707.17
_chemical_absolute_configuration ad
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'
Cu Cu 0.3201 1.2651 '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           monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   30.212(2)
_cell_length_b                   7.0191(6)
_cell_length_c                   16.0347(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.159(8)
_cell_angle_gamma                90.00
_cell_volume                     3400.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1946
_cell_measurement_theta_min      3.2334
_cell_measurement_theta_max      32.5287

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1476
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_T_max  0.9436
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
  ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10978
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5886
_reflns_number_gt                4928
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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     
'calc w=1/[σ²(Fo²)+(0.0318P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(16)
_refine_ls_number_reflns         5886
_refine_ls_number_parameters     418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_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
Cu1 Cu 0.257410(16) 0.40470(7) 0.53080(4) 0.01609(15) Uani 1 1 d . . .
O1 O 0.31465(9) 0.3867(6) 0.5803(2) 0.0187(8) Uani 1 1 d . . .
O2 O 0.23168(9) 0.4128(6) 0.64004(19) 0.0194(7) Uani 1 1 d . . .
N1 N 0.28075(12) 0.4445(5) 0.4182(3) 0.0189(11) Uani 1 1 d . . .
N2 N 0.20044(12) 0.3854(7) 0.4747(3) 0.0214(10) Uani 1 1 d . . .
N3 N 0.38479(11) 0.3928(8) 0.6805(2) 0.0225(9) Uani 1 1 d . . .
H3 H 0.3593 0.4263 0.7025 0.027 Uiso 1 1 calc R . .
N4 N 0.21212(12) 0.4301(7) 0.7994(3) 0.0242(10) Uani 1 1 d . . .
H4 H 0.2372 0.3835 0.7806 0.029 Uiso 1 1 calc R . .
C1 C 0.24444(15) 0.4649(6) 0.3559(3) 0.0189(12) Uani 1 1 d . . .
H1 H 0.2344 0.6006 0.3570 0.023 Uiso 1 1 calc R . .
C2 C 0.25753(14) 0.4179(10) 0.2660(3) 0.0248(11) Uani 1 1 d . . .
H2A H 0.2808 0.5072 0.2470 0.030 Uiso 1 1 calc R . .
H2B H 0.2696 0.2869 0.2632 0.030 Uiso 1 1 calc R . .
C3 C 0.21704(15) 0.4341(9) 0.2091(3) 0.0283(13) Uani 1 1 d . . .
H3A H 0.2072 0.5686 0.2070 0.034 Uiso 1 1 calc R . .
H3B H 0.2252 0.3947 0.1519 0.034 Uiso 1 1 calc R . .
C4 C 0.17921(17) 0.3105(7) 0.2399(4) 0.0263(13) Uani 1 1 d . . .
H4A H 0.1884 0.1751 0.2385 0.032 Uiso 1 1 calc R . .
H4B H 0.1535 0.3255 0.2021 0.032 Uiso 1 1 calc R . .
C5 C 0.16540(15) 0.3637(7) 0.3291(3) 0.0216(14) Uani 1 1 d . . .
H5A H 0.1544 0.4965 0.3308 0.026 Uiso 1 1 calc R . .
H5B H 0.1415 0.2781 0.3486 0.026 Uiso 1 1 calc R . .
C6 C 0.20632(15) 0.3428(6) 0.3851(3) 0.0171(12) Uani 1 1 d . . .
H6 H 0.2162 0.2071 0.3810 0.020 Uiso 1 1 calc R . .
C7 C 0.32122(15) 0.4609(6) 0.3998(3) 0.0190(13) Uani 1 1 d . . .
H7 H 0.3280 0.4805 0.3426 0.023 Uiso 1 1 calc R . .
C8 C 0.35794(16) 0.4526(6) 0.4565(3) 0.0183(13) Uani 1 1 d . . .
C9 C 0.40049(16) 0.4857(7) 0.4235(4) 0.0214(13) Uani 1 1 d . . .
H9 H 0.4036 0.5082 0.3654 0.026 Uiso 1 1 calc R . .
C10 C 0.43721(16) 0.4864(7) 0.4728(4) 0.0261(14) Uani 1 1 d . . .
H10 H 0.4656 0.5091 0.4495 0.031 Uiso 1 1 calc R . .
C11 C 0.43238(16) 0.4525(7) 0.5596(4) 0.0224(13) Uani 1 1 d . . .
H11 H 0.4579 0.4516 0.5943 0.027 Uiso 1 1 calc R . .
C12 C 0.39172(14) 0.4212(9) 0.5945(3) 0.0205(11) Uani 1 1 d . . .
C13 C 0.35248(13) 0.4194(9) 0.5435(3) 0.0161(10) Uani 1 1 d . . .
C14 C 0.41876(17) 0.3096(7) 0.7340(4) 0.0254(13) Uani 1 1 d . . .
H14 H 0.4316 0.1971 0.7045 0.031 Uiso 1 1 calc R . .
C15 C 0.45628(16) 0.4428(7) 0.7575(3) 0.0243(14) Uani 1 1 d . . .
C16 C 0.44860(18) 0.6317(8) 0.7785(4) 0.0318(14) Uani 1 1 d . . .
H16 H 0.4196 0.6830 0.7739 0.038 Uiso 1 1 calc R . .
C17 C 0.4825(2) 0.7443(9) 0.8059(4) 0.0444(18) Uani 1 1 d . . .
H17 H 0.4768 0.8733 0.8201 0.053 Uiso 1 1 calc R . .
C18 C 0.5248(2) 0.6738(10) 0.8132(4) 0.0453(18) Uani 1 1 d . . .
H18 H 0.5482 0.7530 0.8326 0.054 Uiso 1 1 calc R . .
C19 C 0.5327(2) 0.4890(10) 0.7924(4) 0.0465(19) Uani 1 1 d . . .
H19 H 0.5618 0.4392 0.7974 0.056 Uiso 1 1 calc R . .
C20 C 0.49883(16) 0.3723(9) 0.7638(4) 0.0351(16) Uani 1 1 d . . .
H20 H 0.5049 0.2442 0.7486 0.042 Uiso 1 1 calc R . .
C21 C 0.39566(19) 0.2384(8) 0.8130(4) 0.0357(16) Uani 1 1 d . . .
H21A H 0.3743 0.1388 0.7982 0.054 Uiso 1 1 calc R . .
H21B H 0.3801 0.3446 0.8397 0.054 Uiso 1 1 calc R . .
H21C H 0.4177 0.1863 0.8517 0.054 Uiso 1 1 calc R . .
C22 C 0.16288(14) 0.4141(9) 0.5092(3) 0.0191(10) Uani 1 1 d . . .
H22 H 0.1376 0.4123 0.4738 0.023 Uiso 1 1 calc R . .
C23 C 0.15520(15) 0.4490(7) 0.5965(4) 0.0211(13) Uani 1 1 d . . .
C24 C 0.11127(17) 0.4841(7) 0.6219(4) 0.0279(14) Uani 1 1 d . . .
H24 H 0.0883 0.4863 0.5814 0.033 Uiso 1 1 calc R . .
C25 C 0.10141(18) 0.5149(8) 0.7039(4) 0.0336(15) Uani 1 1 d . . .
H25 H 0.0720 0.5449 0.7197 0.040 Uiso 1 1 calc R . .
C26 C 0.13495(17) 0.5022(7) 0.7649(4) 0.0291(14) Uani 1 1 d . . .
H26 H 0.1279 0.5235 0.8219 0.035 Uiso 1 1 calc R . .
C27 C 0.17804(16) 0.4591(6) 0.7428(4) 0.0216(13) Uani 1 1 d . . .
C28 C 0.18975(15) 0.4397(7) 0.6558(3) 0.0184(12) Uani 1 1 d . . .
C29 C 0.20887(17) 0.4720(7) 0.8879(4) 0.0248(13) Uani 1 1 d . . .
H29 H 0.1994 0.6078 0.8944 0.030 Uiso 1 1 calc R . .
C30 C 0.17545(16) 0.3466(6) 0.9317(3) 0.0213(13) Uani 1 1 d . . .
C31 C 0.14954(15) 0.4181(10) 0.9965(3) 0.0295(12) Uani 1 1 d . . .
H31 H 0.1536 0.5462 1.0141 0.035 Uiso 1 1 calc R . .
C32 C 0.11818(18) 0.3075(8) 1.0356(4) 0.0326(15) Uani 1 1 d . . .
H32 H 0.1009 0.3593 1.0794 0.039 Uiso 1 1 calc R . .
C33 C 0.11203(19) 0.1207(8) 1.0106(4) 0.0357(16) Uani 1 1 d . . .
H33 H 0.0901 0.0444 1.0366 0.043 Uiso 1 1 calc R . .
C34 C 0.13778(19) 0.0457(8) 0.9479(4) 0.0363(16) Uani 1 1 d . . .
H34 H 0.1342 -0.0837 0.9318 0.044 Uiso 1 1 calc R . .
C35 C 0.16901(18) 0.1593(8) 0.9083(4) 0.0331(14) Uani 1 1 d . . .
H35 H 0.1862 0.1072 0.8644 0.040 Uiso 1 1 calc R . .
C36 C 0.25481(17) 0.4494(9) 0.9270(4) 0.0350(16) Uani 1 1 d . . .
H36A H 0.2755 0.5374 0.9000 0.053 Uiso 1 1 calc R . .
H36B H 0.2651 0.3182 0.9192 0.053 Uiso 1 1 calc R . .
H36C H 0.2533 0.4780 0.9867 0.053 Uiso 1 1 calc R . .
Cl1 Cl -0.01737(6) 0.4197(3) 0.58488(13) 0.0691(5) Uani 1 1 d . . .
Cl2 Cl 0.04535(6) 0.6586(3) 0.97034(13) 0.0563(5) Uani 1 1 d . . .
C37 C 0.0000 0.5624(12) 0.5000 0.058(3) Uani 1 2 d S . .
H37A H -0.0247 0.6452 0.4819 0.069 Uiso 0.50 1 calc PR . .
H37B H 0.0247 0.6452 0.5181 0.069 Uiso 0.50 1 calc PR . .
C38 C 0.0000 0.7998(12) 1.0000 0.048(3) Uani 1 2 d S . .
H38A H -0.0088 0.8827 0.9528 0.057 Uiso 0.50 1 calc PR . .
H38B H 0.0088 0.8827 1.0472 0.057 Uiso 0.50 1 calc PR . .


_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
Cu1 O1 1.905(3) . ?
Cu1 O2 1.919(3) . ?
Cu1 N2 1.944(4) . ?
Cu1 N1 1.960(4) . ?
O1 C13 1.308(5) . ?
O2 C28 1.306(5) . ?
N1 C7 1.264(6) . ?
N1 C1 1.489(6) . ?
N2 C22 1.280(6) . ?
N2 C6 1.480(6) . ?
N3 C12 1.410(6) . ?
N3 C14 1.458(6) . ?
N4 C27 1.385(6) . ?
N4 C29 1.454(7) . ?
C1 C6 1.511(6) . ?
C1 C2 1.532(7) . ?
C2 C3 1.528(6) . ?
C3 C4 1.518(7) . ?
C4 C5 1.538(7) . ?
C5 C6 1.532(6) . ?
C7 C8 1.434(7) . ?
C8 C9 1.410(7) . ?
C8 C13 1.425(7) . ?
C9 C10 1.360(7) . ?
C10 C11 1.420(8) . ?
C11 C12 1.369(7) . ?
C12 C13 1.438(6) . ?
C14 C15 1.516(7) . ?
C14 C21 1.531(8) . ?
C15 C20 1.381(7) . ?
C15 C16 1.388(8) . ?
C16 C17 1.366(8) . ?
C17 C18 1.374(8) . ?
C18 C19 1.361(9) . ?
C19 C20 1.387(8) . ?
C22 C23 1.440(7) . ?
C23 C24 1.411(7) . ?
C23 C28 1.411(7) . ?
C24 C25 1.366(9) . ?
C25 C26 1.410(8) . ?
C26 C27 1.383(7) . ?
C27 C28 1.448(7) . ?
C29 C30 1.513(7) . ?
C29 C36 1.529(7) . ?
C30 C35 1.380(7) . ?
C30 C31 1.397(7) . ?
C31 C32 1.377(8) . ?
C32 C33 1.383(8) . ?
C33 C34 1.378(8) . ?
C34 C35 1.391(8) . ?
Cl1 C37 1.770(5) . ?
Cl2 C38 1.757(5) . ?
C37 Cl1 1.770(5) 2_556 ?
C38 Cl2 1.757(5) 2_557 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 89.50(13) . . ?
O1 Cu1 N2 171.7(2) . . ?
O2 Cu1 N2 93.66(16) . . ?
O1 Cu1 N1 93.70(15) . . ?
O2 Cu1 N1 169.76(18) . . ?
N2 Cu1 N1 84.52(17) . . ?
C13 O1 Cu1 126.4(3) . . ?
C28 O2 Cu1 125.2(3) . . ?
C7 N1 C1 123.0(5) . . ?
C7 N1 Cu1 125.4(4) . . ?
C1 N1 Cu1 111.5(3) . . ?
C22 N2 C6 124.1(4) . . ?
C22 N2 Cu1 125.0(4) . . ?
C6 N2 Cu1 110.8(3) . . ?
C12 N3 C14 121.7(4) . . ?
C27 N4 C29 123.9(4) . . ?
N1 C1 C6 107.3(4) . . ?
N1 C1 C2 114.8(4) . . ?
C6 C1 C2 111.6(4) . . ?
C3 C2 C1 109.7(4) . . ?
C4 C3 C2 111.5(5) . . ?
C3 C4 C5 111.7(4) . . ?
C6 C5 C4 107.5(4) . . ?
N2 C6 C1 106.3(4) . . ?
N2 C6 C5 116.8(4) . . ?
C1 C6 C5 112.3(4) . . ?
N1 C7 C8 126.5(5) . . ?
C9 C8 C13 120.1(4) . . ?
C9 C8 C7 117.4(5) . . ?
C13 C8 C7 122.4(4) . . ?
C10 C9 C8 121.7(5) . . ?
C9 C10 C11 118.9(5) . . ?
C12 C11 C10 121.5(5) . . ?
C11 C12 N3 123.9(4) . . ?
C11 C12 C13 120.5(5) . . ?
N3 C12 C13 115.5(4) . . ?
O1 C13 C8 125.0(4) . . ?
O1 C13 C12 117.7(4) . . ?
C8 C13 C12 117.3(4) . . ?
N3 C14 C15 115.0(4) . . ?
N3 C14 C21 107.2(4) . . ?
C15 C14 C21 109.7(5) . . ?
C20 C15 C16 118.7(5) . . ?
C20 C15 C14 119.5(5) . . ?
C16 C15 C14 121.6(4) . . ?
C17 C16 C15 120.3(5) . . ?
C16 C17 C18 121.1(6) . . ?
C19 C18 C17 119.0(6) . . ?
C18 C19 C20 121.0(6) . . ?
C15 C20 C19 119.9(6) . . ?
N2 C22 C23 126.3(4) . . ?
C24 C23 C28 120.6(5) . . ?
C24 C23 C22 117.6(5) . . ?
C28 C23 C22 121.7(4) . . ?
C25 C24 C23 120.9(5) . . ?
C24 C25 C26 120.0(5) . . ?
C27 C26 C25 120.7(6) . . ?
C26 C27 N4 124.3(5) . . ?
C26 C27 C28 120.0(5) . . ?
N4 C27 C28 115.7(4) . . ?
O2 C28 C23 126.4(5) . . ?
O2 C28 C27 116.1(4) . . ?
C23 C28 C27 117.6(4) . . ?
N4 C29 C30 112.4(4) . . ?
N4 C29 C36 108.4(4) . . ?
C30 C29 C36 110.8(5) . . ?
C35 C30 C31 117.7(5) . . ?
C35 C30 C29 121.5(5) . . ?
C31 C30 C29 120.8(5) . . ?
C32 C31 C30 121.6(6) . . ?
C31 C32 C33 119.7(6) . . ?
C34 C33 C32 119.9(6) . . ?
C33 C34 C35 119.9(6) . . ?
C30 C35 C34 121.2(6) . . ?
Cl1 C37 Cl1 111.1(5) 2_556 . ?
Cl2 C38 Cl2 111.4(5) . 2_557 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 965328'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Zn2


_audit_creation_date             2013-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
  ?
;
_chemical_formula_moiety         'C38 H44 N4 O3 S Zn'
_chemical_formula_sum            'C38 H44 N4 O3 S Zn'
_chemical_formula_weight         702.20
_chemical_absolute_configuration rmad
_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'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.1989(6)
_cell_length_b                   11.6090(7)
_cell_length_c                   36.4888(22)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3473.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4501
_cell_measurement_theta_min      1.12
_cell_measurement_theta_max      23.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.101
_exptl_special_details           
;
  ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1743
_diffrn_reflns_av_unetI/netI     0.2410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            22651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.116
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3087
_reflns_number_total             6272
_reflns_special_details          
;
  Reflections were merged by SHELXL according to the crystal
  class for the calculation of statistics and refinement.

  _reflns_Friedel_fraction is defined as the number of unique
  Friedel pairs measured divided by the number that would be
  possible theoretically, ignoring centric projections and
  systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H.
Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H.
Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
  Flack x determined using 857 quotients [(I+)-(I-)]/[(I+)+(I-)]
  (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6272
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      0.806
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
  w=1/[σ²(Fo²)]
  where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1418
_refine_special_details          
;
  ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
  At 1.2 times of:
   All C(H) groups, All C(H,H) groups, All N(H) groups
  At 1.5 times of:
   All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of
0.012
3. Others
  Fixed Sof: H29(0.35) H29A(0.65) C30A(0.35) H30A(0.65) H30B(0.65)
H30C(0.65)
  C30B(0.65) H30D(0.35) H30E(0.35) H30F(0.35)
4.a Ternary CH refined with riding coordinates:
  C1(H1), C2(H2), C14(H14), C29(H29), C29(H29A)
4.b Secondary CH2 refined with riding coordinates:
  C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
4.c Me refined with riding coordinates:
  C30A(H30A,H30B,H30C), C30B(H30D,H30E,H30F)
4.d Aromatic/amide H refined with riding coordinates:
  C7(H7), C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19),
C20(H20),
  C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C32(H32), C33(H33),
C34(H34),
   C35(H35), C36(H36), N3(H3), N4(H4)
4.e Idealised Me refined as rotating group:
  C15(H15A,H15B,H15C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4764(15) 0.9559(8) 0.4919(3) 0.023(2) Uani 1 1 d . . . . .
H1 H 0.3578 0.9641 0.4942 0.027 Uiso 1 1 calc R U . . .
C2 C 0.5008(11) 0.8334(9) 0.4767(2) 0.022(2) Uani 1 1 d . . . . .
H2 H 0.6164 0.8257 0.4703 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4039(12) 0.8174(10) 0.4421(3) 0.032(2) Uani 1 1 d . . . . .
H3A H 0.2886 0.8253 0.4475 0.038 Uiso 1 1 calc R U . . .
H3B H 0.4220 0.7403 0.4327 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4514(18) 0.9048(9) 0.4130(3) 0.034(3) Uani 1 1 d . U . . .
H4A H 0.3824 0.8949 0.3916 0.041 Uiso 1 1 calc R U . . .
H4B H 0.5635 0.8917 0.4056 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4335(15) 1.0289(9) 0.4276(3) 0.030(3) Uani 1 1 d . . . . .
H5A H 0.4744 1.0825 0.4094 0.036 Uiso 1 1 calc R U . . .
H5B H 0.3188 1.0455 0.4315 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5251(15) 1.0462(9) 0.4631(3) 0.024(2) Uani 1 1 d . . . . .
H6A H 0.5024 1.1227 0.4725 0.029 Uiso 1 1 calc R U . . .
H6B H 0.6414 1.0410 0.4585 0.029 Uiso 1 1 calc R U . . .
C7 C 0.6414(15) 1.0425(10) 0.5389(3) 0.028(3) Uani 1 1 d . . . . .
H7 H 0.6753 1.0959 0.5216 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7091(16) 1.0524(10) 0.5750(3) 0.030(3) Uani 1 1 d . . . . .
C9 C 0.6833(15) 0.9731(9) 0.6042(3) 0.028(3) Uani 1 1 d . . . . .
C10 C 0.7493(17) 0.9945(10) 0.6391(3) 0.034(3) Uani 1 1 d . . . . .
C11 C 0.8439(16) 1.0893(11) 0.6452(3) 0.032(3) Uani 1 1 d . . . . .
H11 H 0.8878 1.1022 0.6683 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8760(13) 1.1688(10) 0.6162(3) 0.027(2) Uani 1 1 d . . . . .
H12 H 0.9410 1.2332 0.6203 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8111(13) 1.1495(9) 0.5828(3) 0.026(3) Uani 1 1 d . . . . .
H13 H 0.8334 1.2015 0.5640 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7538(18) 0.9117(11) 0.7035(3) 0.039(3) Uani 1 1 d . . . . .
H14 H 0.7780 0.9900 0.7119 0.047 Uiso 1 1 calc R U . . .
C15 C 0.623(2) 0.8661(16) 0.7277(4) 0.072(6) Uani 1 1 d . . . . .
H15A H 0.5908 0.7911 0.7193 0.108 Uiso 1 1 calc R U . . .
H15B H 0.5311 0.9170 0.7271 0.108 Uiso 1 1 calc R U . . .
H15C H 0.6636 0.8605 0.7523 0.108 Uiso 1 1 calc R U . . .
C16 C 0.9071(15) 0.8429(12) 0.7082(3) 0.039(3) Uani 1 1 d . . . . .
C17 C 0.918(2) 0.7355(14) 0.6895(5) 0.073(6) Uani 1 1 d . . . . .
H17 H 0.8338 0.7147 0.6738 0.087 Uiso 1 1 calc R U . . .
C18 C 1.044(3) 0.6631(19) 0.6933(6) 0.091(6) Uani 1 1 d . . . . .
H18 H 1.0466 0.5955 0.6797 0.109 Uiso 1 1 calc R U . . .
C19 C 1.166(2) 0.686(2) 0.7165(6) 0.084(6) Uani 1 1 d . . . . .
H19 H 1.2501 0.6335 0.7196 0.101 Uiso 1 1 calc R U . . .
C20 C 1.165(2) 0.7907(19) 0.7362(5) 0.078(6) Uani 1 1 d . . . . .
H20 H 1.2513 0.8086 0.7519 0.094 Uiso 1 1 calc R U . . .
C21 C 1.033(2) 0.8686(13) 0.7320(4) 0.059(4) Uani 1 1 d . . . . .
H21 H 1.0313 0.9369 0.7453 0.071 Uiso 1 1 calc R U . . .
C22 C 0.4729(16) 0.6425(8) 0.4996(3) 0.027(3) Uani 1 1 d . . . . .
H22 H 0.4813 0.6206 0.4752 0.033 Uiso 1 1 calc R U . . .
C23 C 0.4665(15) 0.5519(9) 0.5257(3) 0.026(2) Uani 1 1 d . . . . .
C24 C 0.4569(17) 0.5670(9) 0.5637(3) 0.034(3) Uani 1 1 d . . . . .
C25 C 0.4631(16) 0.4694(9) 0.5870(3) 0.032(3) Uani 1 1 d . . . . .
C26 C 0.4712(15) 0.3581(9) 0.5726(3) 0.035(3) Uani 1 1 d . . . . .
H26 H 0.4702 0.2946 0.5881 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4809(15) 0.3434(8) 0.5348(3) 0.036(3) Uani 1 1 d . . . . .
H27 H 0.4879 0.2696 0.5250 0.043 Uiso 1 1 calc R U . . .
C28 C 0.4803(15) 0.4371(8) 0.5119(3) 0.030(3) Uani 1 1 d . . . . .
H28 H 0.4891 0.4258 0.4867 0.036 Uiso 1 1 calc R U . . .
C29 C 0.531(2) 0.4135(13) 0.6500(3) 0.059(4) Uani 1 1 d . . . . .
H29 H 0.6357 0.3795 0.6429 0.071 Uiso 0.35 1 calc R U P A 1
H29A H 0.6062 0.3653 0.6359 0.071 Uiso 0.65 1 calc R U P A 2
C30A C 0.545(8) 0.517(5) 0.6860(14) 0.08(2) Uani 0.35 1 d . . P B 1
H30A H 0.6224 0.5753 0.6794 0.124 Uiso 0.65 1 calc R U P B 1
H30B H 0.5799 0.4794 0.7081 0.124 Uiso 0.65 1 calc R U P B 1
H30C H 0.4401 0.5515 0.6899 0.124 Uiso 0.65 1 calc R U P B 1
C30B C 0.637(4) 0.466(3) 0.6787(8) 0.056(9) Uani 0.65 1 d . . P B 2
H30D H 0.7127 0.5183 0.6674 0.084 Uiso 0.35 1 calc R U P B 2
H30E H 0.6951 0.4071 0.6915 0.084 Uiso 0.35 1 calc R U P B 2
H30F H 0.5699 0.5082 0.6958 0.084 Uiso 0.35 1 calc R U P B 2
C31 C 0.4134(13) 0.3299(11) 0.6658(3) 0.028(3) Uani 1 1 d . . . . .
C32 C 0.2485(16) 0.3524(10) 0.6691(4) 0.041(3) Uani 1 1 d . . . . .
H32 H 0.2102 0.4205 0.6588 0.050 Uiso 1 1 calc R U . . .
C33 C 0.1404(19) 0.2857(15) 0.6856(4) 0.061(5) Uani 1 1 d . . . . .
H33 H 0.0311 0.3070 0.6866 0.073 Uiso 1 1 calc R U . . .
C34 C 0.191(3) 0.187(2) 0.7010(4) 0.077(5) Uani 1 1 d . . . . .
H34 H 0.1158 0.1413 0.7135 0.092 Uiso 1 1 calc R U . . .
C35 C 0.346(3) 0.1520(11) 0.6988(4) 0.065(5) Uani 1 1 d . . . . .
H35 H 0.3779 0.0818 0.7088 0.078 Uiso 1 1 calc R U . . .
C36 C 0.466(2) 0.2249(9) 0.6804(3) 0.047(3) Uani 1 1 d . . . . .
H36 H 0.5741 0.2022 0.6784 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2186(18) 0.8950(13) 0.6372(3) 0.054(4) Uani 1 1 d . . . . .
H37A H 0.1818 0.8167 0.6392 0.081 Uiso 1 1 calc R U . . .
H37B H 0.1742 0.9396 0.6569 0.081 Uiso 1 1 calc R U . . .
H37C H 0.3356 0.8969 0.6383 0.081 Uiso 1 1 calc R U . . .
C38 C 0.2660(17) 1.0830(10) 0.5961(4) 0.050(4) Uani 1 1 d . . . . .
H38A H 0.3786 1.0665 0.6011 0.075 Uiso 1 1 calc R U . . .
H38B H 0.2235 1.1323 0.6150 0.075 Uiso 1 1 calc R U . . .
H38C H 0.2570 1.1208 0.5728 0.075 Uiso 1 1 calc R U . . .
N1 N 0.5347(14) 0.9639(7) 0.5282(2) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.4685(12) 0.7532(7) 0.5061(2) 0.023(2) Uani 1 1 d . . . . .
N3 N 0.6968(15) 0.9215(10) 0.6664(3) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.6192 0.8754 0.6604 0.061 Uiso 1 1 calc R U . . .
N4 N 0.4650(17) 0.4884(9) 0.6238(3) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.4222 0.5514 0.6316 0.064 Uiso 1 1 calc R U . . .
O1 O 0.5890(10) 0.8806(6) 0.6006(2) 0.034(2) Uani 1 1 d . . . . .
O2 O 0.4484(11) 0.6680(6) 0.57986(18) 0.0355(19) Uani 1 1 d . . . . .
O3 O 0.2304(9) 0.8817(6) 0.5655(2) 0.034(2) Uani 1 1 d . . . . .
S S 0.1535(4) 0.9527(3) 0.59526(8) 0.0335(7) Uani 1 1 d . . . . .
Zn Zn 0.46567(18) 0.82092(11) 0.55857(3) 0.0277(3) 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
C1 C2 1.539(14) . ?
C1 C6 1.537(13) . ?
C1 N1 1.413(12) . ?
C2 C3 1.506(13) . ?
C2 N2 1.442(12) . ?
C3 C4 1.518(15) . ?
C4 C5 1.543(15) . ?
C5 C6 1.510(14) . ?
C7 C8 1.431(15) . ?
C7 N1 1.323(15) . ?
C8 C9 1.424(15) . ?
C8 C13 1.432(15) . ?
C9 C10 1.407(15) . ?
C9 O1 1.330(13) . ?
C10 C11 1.364(16) . ?
C10 N3 1.376(14) . ?
C11 C12 1.430(16) . ?
C12 C13 1.348(14) . ?
C14 C15 1.486(19) . ?
C14 C16 1.499(19) . ?
C14 N3 1.437(15) . ?
C16 C17 1.42(2) . ?
C16 C21 1.383(18) . ?
C17 C18 1.34(2) . ?
C18 C19 1.33(3) . ?
C19 C20 1.41(3) . ?
C20 C21 1.42(2) . ?
C22 C23 1.420(14) . ?
C22 N2 1.307(12) . ?
C23 C24 1.399(15) . ?
C23 C28 1.429(14) . ?
C24 C25 1.418(15) . ?
C24 O2 1.315(13) . ?
C25 C26 1.395(15) . ?
C25 N4 1.362(13) . ?
C26 C27 1.395(15) . ?
C27 C28 1.372(14) . ?
C29 C30A 1.78(6) . ?
C29 C30B 1.49(3) . ?
C29 C31 1.484(17) . ?
C29 N4 1.400(17) . ?
C31 C32 1.382(16) . ?
C31 C36 1.397(16) . ?
C32 C33 1.322(19) . ?
C33 C34 1.34(3) . ?
C34 C35 1.34(3) . ?
C35 C36 1.46(2) . ?
C37 S 1.753(13) . ?
C38 S 1.773(12) . ?
N1 Zn 2.074(9) . ?
N2 Zn 2.071(8) . ?
O1 Zn 1.965(8) . ?
O2 Zn 1.943(7) . ?
O3 S 1.503(8) . ?
O3 Zn 2.069(8) . ?

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
C6 C1 C2 110.6(8) . . ?
N1 C1 C2 110.7(8) . . ?
N1 C1 C6 120.6(9) . . ?
C3 C2 C1 110.3(8) . . ?
N2 C2 C1 107.8(7) . . ?
N2 C2 C3 116.5(9) . . ?
C2 C3 C4 111.7(9) . . ?
C3 C4 C5 111.0(9) . . ?
C6 C5 C4 111.9(9) . . ?
C5 C6 C1 111.4(9) . . ?
N1 C7 C8 125.7(11) . . ?
C7 C8 C13 118.2(10) . . ?
C9 C8 C7 125.3(11) . . ?
C9 C8 C13 116.5(10) . . ?
C10 C9 C8 120.5(10) . . ?
O1 C9 C8 122.4(10) . . ?
O1 C9 C10 117.0(10) . . ?
C11 C10 C9 120.6(10) . . ?
C11 C10 N3 123.9(11) . . ?
N3 C10 C9 115.2(11) . . ?
C10 C11 C12 120.3(11) . . ?
C13 C12 C11 119.3(11) . . ?
C12 C13 C8 122.7(10) . . ?
C15 C14 C16 110.2(11) . . ?
N3 C14 C15 110.8(12) . . ?
N3 C14 C16 115.0(11) . . ?
C17 C16 C14 117.7(13) . . ?
C21 C16 C14 125.7(12) . . ?
C21 C16 C17 116.3(15) . . ?
C18 C17 C16 123.3(19) . . ?
C19 C18 C17 121(2) . . ?
C18 C19 C20 119.5(19) . . ?
C19 C20 C21 119.6(17) . . ?
C16 C21 C20 120.1(15) . . ?
N2 C22 C23 127.4(10) . . ?
C22 C23 C28 116.8(9) . . ?
C24 C23 C22 125.0(9) . . ?
C24 C23 C28 118.2(9) . . ?
C23 C24 C25 119.5(10) . . ?
O2 C24 C23 124.0(9) . . ?
O2 C24 C25 116.5(10) . . ?
C26 C25 C24 121.0(10) . . ?
N4 C25 C24 117.6(10) . . ?
N4 C25 C26 121.4(10) . . ?
C27 C26 C25 119.3(10) . . ?
C28 C27 C26 120.4(10) . . ?
C27 C28 C23 121.6(10) . . ?
C31 C29 C30A 101.3(19) . . ?
C31 C29 C30B 111.9(14) . . ?
N4 C29 C30A 96(2) . . ?
N4 C29 C30B 116.6(17) . . ?
N4 C29 C31 114.9(13) . . ?
C32 C31 C29 123.0(13) . . ?
C32 C31 C36 115.6(13) . . ?
C36 C31 C29 121.3(13) . . ?
C33 C32 C31 125.7(14) . . ?
C32 C33 C34 119.1(16) . . ?
C35 C34 C33 121.6(17) . . ?
C34 C35 C36 119.5(14) . . ?
C31 C36 C35 118.4(14) . . ?
C1 N1 Zn 110.9(7) . . ?
C7 N1 C1 123.1(9) . . ?
C7 N1 Zn 125.1(7) . . ?
C2 N2 Zn 116.3(6) . . ?
C22 N2 C2 119.8(9) . . ?
C22 N2 Zn 122.6(8) . . ?
C10 N3 C14 128.9(11) . . ?
C25 N4 C29 125.3(12) . . ?
C9 O1 Zn 131.3(7) . . ?
C24 O2 Zn 129.2(7) . . ?
S O3 Zn 131.7(5) . . ?
C37 S C38 98.7(7) . . ?
O3 S C37 107.1(6) . . ?
O3 S C38 105.3(6) . . ?
N2 Zn N1 78.9(3) . . ?
O1 Zn N1 89.7(3) . . ?
O1 Zn N2 148.3(4) . . ?
O1 Zn O3 105.3(3) . . ?
O2 Zn N1 164.7(4) . . ?
O2 Zn N2 91.4(3) . . ?
O2 Zn O1 92.7(3) . . ?
O2 Zn O3 101.2(3) . . ?
O3 Zn N1 92.6(4) . . ?
O3 Zn N2 104.6(3) . . ?

_database_code_depnum_ccdc_archive 'CCDC 965329'
