# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cud6a
_database_code_depnum_ccdc_archive 'CCDC 1486259'
_audit_update_record             
;
2016-06-22 deposited with the CCDC.
2016-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H57 Cl4 Cu3 N9, C2 H3 N, 2Cl, 7.5(H2 O)'
_chemical_formula_sum            'C41 H75 Cl6 Cu3 N10 O7.50'
_chemical_formula_weight         1231.43

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.775(5)
_cell_length_b                   18.811(5)
_cell_length_c                   19.639(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5458(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4484
_cell_measurement_theta_min      2.7104
_cell_measurement_theta_max      30.6423

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.507
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tetube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18397
_diffrn_reflns_av_unetI/netI     0.1157
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.716
_diffrn_reflns_theta_max         30.710
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             13952
_reflns_number_gt                10484
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_max     0.742
_reflns_Friedel_fraction_full    0.916

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_cell_refinement       'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_reduction        'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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     
;
 w=1/[σ²(Fo²)+(0.0244P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3459 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.012(9)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         13952
_refine_ls_number_parameters     634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.79381(6) 0.53074(4) 0.78732(4) 0.01524(17) Uani 1 1 d . . . . .
Cu2 Cu 0.56524(6) 0.61304(4) 0.71600(4) 0.01586(18) Uani 1 1 d . . . . .
Cu3 Cu 0.77897(6) 0.55806(4) 0.56726(4) 0.01507(18) Uani 1 1 d . . . . .
Cl1 Cl 0.72016(11) 0.54815(8) 0.68288(7) 0.0157(3) Uani 1 1 d . . . . .
Cl2 Cl 0.68348(12) 0.45339(9) 0.82751(8) 0.0202(4) Uani 1 1 d . . . . .
Cl3 Cl 0.58454(12) 0.72194(8) 0.66827(8) 0.0205(4) Uani 1 1 d . . . . .
Cl4 Cl 0.73502(12) 0.44642(8) 0.51074(7) 0.0192(4) Uani 1 1 d . . . . .
Cl5 Cl 0.80980(14) 0.86411(12) 0.40018(10) 0.0424(6) Uani 1 1 d . . . . .
Cl6 Cl 0.9253(3) 0.68442(14) 0.66097(11) 0.0227(9) Uani 0.918(13) 1 d . . P . .
Cl61 Cl 0.963(3) 0.6649(19) 0.6721(15) 0.028(8) Uiso 0.082(13) 1 d . . P . .
N1 N 0.9086(3) 0.4523(3) 0.7527(2) 0.0140(11) Uani 1 1 d . . . . .
N2 N 0.8701(4) 0.5226(3) 0.8705(2) 0.0141(12) Uani 1 1 d . . . . .
H2 H 0.8301 0.5300 0.9110 0.017 Uiso 1 1 calc R U . . .
N3 N 0.8260(3) 0.6366(3) 0.7942(2) 0.0144(11) Uani 1 1 d . . . . .
H3 H 0.8700 0.6451 0.7564 0.017 Uiso 1 1 calc R U . . .
N4 N 0.6039(4) 0.6436(3) 0.8125(2) 0.0157(12) Uani 1 1 d . . . . .
N5 N 0.4959(4) 0.5438(3) 0.7725(2) 0.0194(13) Uani 1 1 d . . . . .
H5 H 0.5396 0.5074 0.7898 0.023 Uiso 1 1 calc R U . . .
N6 N 0.5032(4) 0.5634(3) 0.6363(2) 0.0143(11) Uani 1 1 d . . . . .
H6 H 0.4485 0.5922 0.6245 0.017 Uiso 1 1 calc R U . . .
N7 N 0.6827(4) 0.6221(3) 0.5307(2) 0.0132(11) Uani 1 1 d . . . . .
N8 N 0.8519(4) 0.6028(3) 0.4926(3) 0.0149(12) Uani 1 1 d . . . . .
H8 H 0.8395 0.5766 0.4493 0.018 Uiso 1 1 calc R U . . .
N9 N 0.8968(4) 0.5192(3) 0.6017(2) 0.0136(11) Uani 1 1 d . . . . .
H9 H 0.9179 0.5508 0.6395 0.016 Uiso 1 1 calc R U . . .
C1 C 0.9412(5) 0.4292(3) 0.6926(3) 0.0168(14) Uani 1 1 d . . . . .
C2 C 1.0183(5) 0.3862(3) 0.6885(3) 0.0193(15) Uani 1 1 d . . . . .
H2A H 1.0401 0.3709 0.6454 0.023 Uiso 1 1 calc R U . . .
C3 C 1.0625(5) 0.3662(3) 0.7474(3) 0.0217(15) Uani 1 1 d . . . . .
H3A H 1.1154 0.3376 0.7453 0.026 Uiso 1 1 calc R U . . .
C4 C 1.0284(5) 0.3884(3) 0.8091(3) 0.0200(15) Uani 1 1 d . . . . .
H4A H 1.0570 0.3750 0.8505 0.024 Uiso 1 1 calc R U . . .
C5 C 0.9514(5) 0.4307(3) 0.8094(3) 0.0166(14) Uani 1 1 d . . . . .
C6 C 0.9100(5) 0.4515(3) 0.8758(3) 0.0188(15) Uani 1 1 d . . . . .
H6A H 0.8627 0.4168 0.8886 0.023 Uiso 1 1 calc R U . . .
H6B H 0.9570 0.4513 0.9118 0.023 Uiso 1 1 calc R U . . .
C7 C 0.9357(4) 0.5818(3) 0.8682(3) 0.0129(13) Uani 1 1 d . . . . .
H7A H 0.9753 0.5754 0.8274 0.015 Uiso 1 1 calc R U . . .
C8 C 0.9966(5) 0.5880(3) 0.9318(3) 0.0180(14) Uani 1 1 d . . . . .
H8A H 0.9584 0.5889 0.9732 0.022 Uiso 1 1 calc R U . . .
H8B H 1.0367 0.5459 0.9346 0.022 Uiso 1 1 calc R U . . .
C9 C 1.0540(5) 0.6553(3) 0.9289(4) 0.0253(17) Uani 1 1 d . . . . .
H9A H 1.0894 0.6597 0.9714 0.030 Uiso 1 1 calc R U . . .
H9B H 1.0971 0.6518 0.8904 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9960(5) 0.7206(3) 0.9200(4) 0.0259(17) Uani 1 1 d . . . . .
H10A H 1.0355 0.7629 0.9164 0.031 Uiso 1 1 calc R U . . .
H10B H 0.9572 0.7266 0.9607 0.031 Uiso 1 1 calc R U . . .
C11 C 0.9360(5) 0.7161(3) 0.8567(3) 0.0212(15) Uani 1 1 d . . . . .
H11A H 0.9743 0.7167 0.8153 0.025 Uiso 1 1 calc R U . . .
H11B H 0.8952 0.7578 0.8550 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8795(5) 0.6475(3) 0.8582(3) 0.0170(15) Uani 1 1 d . . . . .
H12A H 0.8360 0.6510 0.8971 0.020 Uiso 1 1 calc R U . . .
C13 C 0.7534(4) 0.6905(3) 0.7838(3) 0.0171(14) Uani 1 1 d . . . . .
H13A H 0.7304 0.6867 0.7366 0.020 Uiso 1 1 calc R U . . .
H13B H 0.7797 0.7386 0.7894 0.020 Uiso 1 1 calc R U . . .
C14 C 0.6761(5) 0.6820(3) 0.8323(3) 0.0170(14) Uani 1 1 d . . . . .
C15 C 0.6809(5) 0.7103(3) 0.8972(3) 0.0176(15) Uani 1 1 d . . . . .
H15A H 0.7314 0.7385 0.9100 0.021 Uiso 1 1 calc R U . . .
C16 C 0.6119(5) 0.6975(4) 0.9441(4) 0.0260(17) Uani 1 1 d . . . . .
H16A H 0.6145 0.7165 0.9888 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5384(5) 0.6556(4) 0.9229(3) 0.0215(16) Uani 1 1 d . . . . .
H17A H 0.4904 0.6452 0.9535 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5370(5) 0.6300(3) 0.8574(3) 0.0182(15) Uani 1 1 d . . . . .
C19 C 0.4617(5) 0.5840(4) 0.8316(3) 0.0230(16) Uani 1 1 d . . . . .
H19A H 0.4416 0.5509 0.8677 0.028 Uiso 1 1 calc R U . . .
H19B H 0.4096 0.6138 0.8179 0.028 Uiso 1 1 calc R U . . .
C20 C 0.4272(5) 0.5065(3) 0.7315(3) 0.0238(16) Uani 1 1 d . . . . .
H20A H 0.3748 0.5394 0.7249 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3922(6) 0.4391(4) 0.7648(4) 0.037(2) Uani 1 1 d . . . . .
H21A H 0.3616 0.4513 0.8081 0.044 Uiso 1 1 calc R U . . .
H21B H 0.4437 0.4073 0.7754 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3259(6) 0.4006(4) 0.7179(4) 0.051(3) Uani 1 1 d . . . . .
H22A H 0.3071 0.3553 0.7391 0.061 Uiso 1 1 calc R U . . .
H22B H 0.2712 0.4303 0.7114 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3689(7) 0.3857(5) 0.6494(4) 0.061(3) Uani 1 1 d . . . . .
H23A H 0.3238 0.3631 0.6191 0.073 Uiso 1 1 calc R U . . .
H23B H 0.4197 0.3520 0.6554 0.073 Uiso 1 1 calc R U . . .
C24 C 0.4038(6) 0.4533(4) 0.6161(3) 0.043(2) Uani 1 1 d . . . . .
H24A H 0.3519 0.4846 0.6051 0.051 Uiso 1 1 calc R U . . .
H24B H 0.4346 0.4411 0.5729 0.051 Uiso 1 1 calc R U . . .
C25 C 0.4701(5) 0.4936(3) 0.6625(3) 0.0223(16) Uani 1 1 d . . . . .
H25A H 0.5241 0.4624 0.6696 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5541(4) 0.5514(3) 0.5717(3) 0.0157(13) Uani 1 1 d . . . . .
H26A H 0.5135 0.5270 0.5391 0.019 Uiso 1 1 calc R U . . .
H26B H 0.6051 0.5188 0.5814 0.019 Uiso 1 1 calc R U . . .
C27 C 0.5911(5) 0.6163(3) 0.5379(3) 0.0162(14) Uani 1 1 d . . . . .
C28 C 0.5330(5) 0.6657(3) 0.5073(3) 0.0195(15) Uani 1 1 d . . . . .
H28A H 0.4694 0.6618 0.5133 0.023 Uiso 1 1 calc R U . . .
C29 C 0.5683(5) 0.7201(3) 0.4683(3) 0.0214(15) Uani 1 1 d . . . . .
H29A H 0.5296 0.7540 0.4473 0.026 Uiso 1 1 calc R U . . .
C30 C 0.6618(5) 0.7243(3) 0.4602(3) 0.0209(16) Uani 1 1 d . . . . .
H30A H 0.6879 0.7610 0.4332 0.025 Uiso 1 1 calc R U . . .
C31 C 0.7157(5) 0.6752(3) 0.4916(3) 0.0146(13) Uani 1 1 d . . . . .
C32 C 0.8184(5) 0.6765(3) 0.4852(3) 0.0193(15) Uani 1 1 d . . . . .
H32A H 0.8361 0.6958 0.4402 0.023 Uiso 1 1 calc R U . . .
H32B H 0.8448 0.7071 0.5210 0.023 Uiso 1 1 calc R U . . .
C33 C 0.9494(4) 0.5961(3) 0.5086(3) 0.0147(14) Uani 1 1 d . . . . .
H33A H 0.9657 0.6348 0.5413 0.018 Uiso 1 1 calc R U . . .
C34 C 1.0116(5) 0.6026(4) 0.4468(3) 0.0199(15) Uani 1 1 d . . . . .
H34A H 0.9944 0.5663 0.4127 0.024 Uiso 1 1 calc R U . . .
H34B H 1.0033 0.6500 0.4258 0.024 Uiso 1 1 calc R U . . .
C35 C 1.1107(5) 0.5929(3) 0.4657(4) 0.0224(16) Uani 1 1 d . . . . .
H35A H 1.1478 0.5926 0.4237 0.027 Uiso 1 1 calc R U . . .
H35B H 1.1306 0.6336 0.4940 0.027 Uiso 1 1 calc R U . . .
C36 C 1.1263(5) 0.5241(4) 0.5046(3) 0.0237(16) Uani 1 1 d . . . . .
H36A H 1.1899 0.5221 0.5202 0.028 Uiso 1 1 calc R U . . .
H36B H 1.1157 0.4832 0.4739 0.028 Uiso 1 1 calc R U . . .
C37 C 1.0627(5) 0.5185(4) 0.5667(3) 0.0239(16) Uani 1 1 d . . . . .
H37A H 1.0718 0.4722 0.5896 0.029 Uiso 1 1 calc R U . . .
H37 H 1.0771 0.5566 0.5997 0.029 Uiso 1 1 calc R U . . .
C38 C 0.9642(4) 0.5252(3) 0.5441(3) 0.0155(14) Uani 1 1 d . . . . .
H38A H 0.9514 0.4864 0.5107 0.019 Uiso 1 1 calc R U . . .
C39 C 0.8874(5) 0.4459(3) 0.6297(3) 0.0176(14) Uani 1 1 d . . . . .
H39A H 0.9051 0.4118 0.5937 0.021 Uiso 1 1 calc R U . . .
H39B H 0.8227 0.4376 0.6399 0.021 Uiso 1 1 calc R U . . .
N1B N 0.1731(12) 0.5754(6) 0.7416(6) 0.132(7) Uani 1 1 d . . . . .
C1B C 0.1566(15) 0.6339(19) 0.7508(12) 0.28(2) Uani 1 1 d . . . . .
C2B C 0.1287(10) 0.7154(6) 0.7342(7) 0.100(5) Uani 1 1 d . . . . .
H2B1 H 0.1323 0.7438 0.7760 0.150 Uiso 1 1 calc R U . . .
H2B2 H 0.0668 0.7168 0.7165 0.150 Uiso 1 1 calc R U . . .
H2B3 H 0.1703 0.7350 0.7002 0.150 Uiso 1 1 calc R U . . .
O1W O 0.7593(4) 0.0381(3) 0.6221(4) 0.073(2) Uani 1 1 d . . . . .
H1W1 H 0.7890 0.0306 0.5849 0.110 Uiso 1 1 d R U . . .
H2W1 H 0.7938 0.0467 0.6566 0.110 Uiso 1 1 d R U . . .
O2W O 0.3831(4) 0.7165(3) 0.7270(3) 0.0572(18) Uani 1 1 d . . . . .
H1W2 H 0.3704 0.6848 0.6982 0.086 Uiso 1 1 d R U . . .
H2W2 H 0.4331 0.7368 0.7201 0.086 Uiso 1 1 d R U . . .
O3W O 0.1591(4) 0.4192(3) 0.9475(3) 0.0361(14) Uani 1 1 d . . . . .
H1W3 H 0.1713 0.4048 0.9870 0.054 Uiso 1 1 d R U . . .
H2W3 H 0.1627 0.3875 0.9173 0.054 Uiso 1 1 d R U . . .
O4W O 0.2185(4) 0.3009(3) 0.8711(3) 0.0457(15) Uani 1 1 d . . . . .
H1W4 H 0.1865 0.2688 0.8533 0.069 Uiso 1 1 d R U . . .
H2W4 H 0.2746 0.2931 0.8702 0.069 Uiso 1 1 d R U . . .
O5W O 0.2405(5) 0.7921(3) 0.9118(3) 0.074(2) Uani 1 1 d . . . . .
H1W5 H 0.2538 0.8178 0.8670 0.111 Uiso 1 1 d R U . . .
H2W5 H 0.2619 0.8102 0.9479 0.111 Uiso 1 1 d R U . . .
O6W O 0.2529(5) 0.8172(3) 0.7701(3) 0.088(6) Uani 0.6 1 d R . P A 1
H1W6 H 0.2594 0.8596 0.7539 0.131 Uiso 0.6 1 d R U P B 1
H2W6 H 0.2997 0.7913 0.7618 0.131 Uiso 0.6 1 d R U P C 1
O7W O 0.3228(17) 0.8354(11) 0.7982(10) 0.110(11) Uani 0.4 1 d . . P D 2
H1W7 H 0.3742 0.8139 0.8011 0.166 Uiso 0.4 1 d R U P D 2
H2W7 H 0.3229 0.8659 0.7654 0.166 Uiso 0.4 1 d R U P D 2
O8W O 0.3090(8) 0.6593(8) 0.9323(6) 0.053(4) Uani 0.5 1 d . . P E 2
H89 H 0.2943 0.6262 0.9598 0.080 Uiso 1 1 d R U . E 2
H98 H 0.2898 0.6926 0.9580 0.080 Uiso 1 1 d R U . E 2
O9W O 0.3109(9) 0.6612(6) 0.9848(8) 0.057(4) Uani 0.5 1 d . . P E 2
O10W O 0.3259(8) 0.6481(6) 1.0688(7) 0.060(4) Uani 0.5 1 d . . P E 2
H11W H 0.2925 0.6113 1.0724 0.090 Uiso 0.5 1 d R U P E 2
H12W H 0.3420 0.6567 1.0281 0.090 Uiso 0.5 1 d R U P E 2


_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 N2 1.991(5) . ?
Cu1 N3 2.051(5) . ?
Cu1 Cl2 2.3231(19) . ?
Cu1 Cl1 2.3449(17) . ?
Cu1 N1 2.349(5) . ?
Cu2 N5 1.995(5) . ?
Cu2 N6 2.041(5) . ?
Cu2 N4 2.062(5) . ?
Cu2 Cl3 2.2708(17) . ?
Cu2 Cl1 2.6745(19) . ?
Cu3 N7 1.998(5) . ?
Cu3 N9 2.005(5) . ?
Cu3 N8 2.005(5) . ?
Cu3 Cl1 2.4384(17) . ?
Cu3 Cl4 2.4625(17) . ?
Cl6 Cl61 0.71(5) . ?
N1 C5 1.343(7) . ?
N1 C1 1.347(7) . ?
N2 C6 1.465(7) . ?
N2 C7 1.478(8) . ?
N2 H2 1.0000 . ?
N3 C13 1.490(7) . ?
N3 C12 1.499(8) . ?
N3 H3 1.0000 . ?
N4 C14 1.346(8) . ?
N4 C18 1.349(8) . ?
N5 C20 1.474(8) . ?
N5 C19 1.474(8) . ?
N5 H5 1.0000 . ?
N6 C25 1.492(7) . ?
N6 C26 1.493(7) . ?
N6 H6 1.0000 . ?
N7 C31 1.350(8) . ?
N7 C27 1.364(8) . ?
N8 C32 1.479(8) . ?
N8 C33 1.480(8) . ?
N8 H8 1.0000 . ?
N9 C39 1.490(7) . ?
N9 C38 1.512(8) . ?
N9 H9 1.0000 . ?
C1 C2 1.398(9) . ?
C1 C39 1.502(8) . ?
C2 C3 1.380(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.377(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.493(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.502(9) . ?
C7 C8 1.543(8) . ?
C7 H7A 1.0000 . ?
C8 C9 1.525(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.508(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.529(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.537(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 1.0000 . ?
C13 C14 1.495(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.384(8) . ?
C15 C16 1.394(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.403(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.375(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.497(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.514(9) . ?
C20 C21 1.516(9) . ?
C20 H20A 1.0000 . ?
C21 C22 1.528(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.514(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.519(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.538(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 1.0000 . ?
C26 C27 1.494(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.401(9) . ?
C28 C29 1.380(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.393(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.367(9) . ?
C30 H30A 0.9500 . ?
C31 C32 1.523(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.521(8) . ?
C33 C34 1.526(9) . ?
C33 H33A 1.0000 . ?
C34 C35 1.522(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.520(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.543(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.526(9) . ?
C37 H37A 0.9900 . ?
C37 H37 0.9900 . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
N1B C1B 1.14(3) . ?
C1B C2B 1.62(4) . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
O1W H1W1 0.8635 . ?
O1W H2W1 0.8623 . ?
O2W H1W2 0.8423 . ?
O2W H2W2 0.8426 . ?
O3W H1W3 0.8421 . ?
O3W H2W3 0.8419 . ?
O4W H1W4 0.8426 . ?
O4W H2W4 0.8424 . ?
O5W H1W5 1.0220 . ?
O5W H2W5 0.8472 . ?
O6W H1W6 0.8622 . ?
O6W H2W6 0.8624 . ?
O7W H1W7 0.8625 . ?
O7W H2W7 0.8624 . ?
O8W O9W 1.032(17) . ?
O8W H89 0.8522 . ?
O8W H98 0.8522 . ?
O9W O10W 1.683(18) . ?
O9W H89 0.8564 . ?
O9W H98 0.8510 . ?
O9W H12W 0.9694 . ?
O10W H11W 0.8529 . ?
O10W H12W 0.8502 . ?

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
N2 Cu1 N3 83.7(2) . . ?
N2 Cu1 Cl2 94.03(16) . . ?
N3 Cu1 Cl2 138.42(15) . . ?
N2 Cu1 Cl1 172.46(16) . . ?
N3 Cu1 Cl1 91.69(14) . . ?
Cl2 Cu1 Cl1 93.39(6) . . ?
N2 Cu1 N1 77.31(19) . . ?
N3 Cu1 N1 117.51(19) . . ?
Cl2 Cu1 N1 102.19(13) . . ?
Cl1 Cu1 N1 99.76(12) . . ?
N5 Cu2 N6 84.1(2) . . ?
N5 Cu2 N4 79.2(2) . . ?
N6 Cu2 N4 163.2(2) . . ?
N5 Cu2 Cl3 152.05(17) . . ?
N6 Cu2 Cl3 98.78(15) . . ?
N4 Cu2 Cl3 95.37(15) . . ?
N5 Cu2 Cl1 106.08(16) . . ?
N6 Cu2 Cl1 89.38(15) . . ?
N4 Cu2 Cl1 96.50(16) . . ?
Cl3 Cu2 Cl1 101.76(6) . . ?
N7 Cu3 N9 163.6(2) . . ?
N7 Cu3 N8 82.3(2) . . ?
N9 Cu3 N8 86.2(2) . . ?
N7 Cu3 Cl1 97.30(15) . . ?
N9 Cu3 Cl1 88.13(15) . . ?
N8 Cu3 Cl1 154.79(16) . . ?
N7 Cu3 Cl4 99.48(15) . . ?
N9 Cu3 Cl4 94.01(15) . . ?
N8 Cu3 Cl4 99.78(16) . . ?
Cl1 Cu3 Cl4 105.10(6) . . ?
Cu1 Cl1 Cu3 131.29(8) . . ?
Cu1 Cl1 Cu2 104.37(6) . . ?
Cu3 Cl1 Cu2 119.77(6) . . ?
C5 N1 C1 117.4(5) . . ?
C5 N1 Cu1 106.8(4) . . ?
C1 N1 Cu1 135.6(4) . . ?
C6 N2 C7 115.2(5) . . ?
C6 N2 Cu1 110.9(4) . . ?
C7 N2 Cu1 106.8(4) . . ?
C6 N2 H2 107.9 . . ?
C7 N2 H2 107.9 . . ?
Cu1 N2 H2 107.9 . . ?
C13 N3 C12 113.6(5) . . ?
C13 N3 Cu1 119.1(4) . . ?
C12 N3 Cu1 108.1(4) . . ?
C13 N3 H3 104.9 . . ?
C12 N3 H3 104.9 . . ?
Cu1 N3 H3 104.9 . . ?
C14 N4 C18 119.7(5) . . ?
C14 N4 Cu2 129.4(4) . . ?
C18 N4 Cu2 110.2(4) . . ?
C20 N5 C19 116.1(5) . . ?
C20 N5 Cu2 111.1(4) . . ?
C19 N5 Cu2 106.2(4) . . ?
C20 N5 H5 107.7 . . ?
C19 N5 H5 107.7 . . ?
Cu2 N5 H5 107.7 . . ?
C25 N6 C26 109.0(5) . . ?
C25 N6 Cu2 106.5(4) . . ?
C26 N6 Cu2 119.7(4) . . ?
C25 N6 H6 107.0 . . ?
C26 N6 H6 107.0 . . ?
Cu2 N6 H6 107.0 . . ?
C31 N7 C27 118.4(6) . . ?
C31 N7 Cu3 113.1(5) . . ?
C27 N7 Cu3 128.4(4) . . ?
C32 N8 C33 115.2(5) . . ?
C32 N8 Cu3 106.6(4) . . ?
C33 N8 Cu3 109.4(4) . . ?
C32 N8 H8 108.5 . . ?
C33 N8 H8 108.5 . . ?
Cu3 N8 H8 108.5 . . ?
C39 N9 C38 114.0(5) . . ?
C39 N9 Cu3 112.4(4) . . ?
C38 N9 Cu3 107.0(4) . . ?
C39 N9 H9 107.7 . . ?
C38 N9 H9 107.7 . . ?
Cu3 N9 H9 107.7 . . ?
N1 C1 C2 121.9(6) . . ?
N1 C1 C39 117.6(6) . . ?
C2 C1 C39 120.3(6) . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C4 C3 C2 118.7(6) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C3 C4 C5 118.5(6) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
N1 C5 C4 123.7(6) . . ?
N1 C5 C6 116.9(6) . . ?
C4 C5 C6 119.3(6) . . ?
N2 C6 C5 110.0(5) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C12 105.1(5) . . ?
N2 C7 C8 114.5(5) . . ?
C12 C7 C8 111.5(5) . . ?
N2 C7 H7A 108.5 . . ?
C12 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
C9 C8 C7 110.9(5) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 111.4(6) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 112.2(6) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 110.2(5) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N3 C12 C7 106.8(5) . . ?
N3 C12 C11 112.7(5) . . ?
C7 C12 C11 113.1(6) . . ?
N3 C12 H12A 108.0 . . ?
C7 C12 H12A 108.0 . . ?
C11 C12 H12A 108.0 . . ?
N3 C13 C14 112.9(5) . . ?
N3 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N4 C14 C15 120.8(6) . . ?
N4 C14 C13 118.7(5) . . ?
C15 C14 C13 120.5(6) . . ?
C14 C15 C16 120.3(7) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C17 117.9(6) . . ?
C15 C16 H16A 121.1 . . ?
C17 C16 H16A 121.1 . . ?
C18 C17 C16 119.0(7) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
N4 C18 C17 122.3(6) . . ?
N4 C18 C19 115.7(6) . . ?
C17 C18 C19 122.1(6) . . ?
N5 C19 C18 108.0(5) . . ?
N5 C19 H19A 110.1 . . ?
C18 C19 H19A 110.1 . . ?
N5 C19 H19B 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
N5 C20 C25 106.1(6) . . ?
N5 C20 C21 113.4(6) . . ?
C25 C20 C21 113.3(5) . . ?
N5 C20 H20A 108.0 . . ?
C25 C20 H20A 108.0 . . ?
C21 C20 H20A 108.0 . . ?
C20 C21 C22 110.8(6) . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C21 110.7(7) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 111.7(6) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 111.9(6) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N6 C25 C20 107.8(5) . . ?
N6 C25 C24 115.9(6) . . ?
C20 C25 C24 110.0(6) . . ?
N6 C25 H25A 107.6 . . ?
C20 C25 H25A 107.6 . . ?
C24 C25 H25A 107.6 . . ?
N6 C26 C27 116.0(5) . . ?
N6 C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
N6 C26 H26B 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
N7 C27 C28 120.7(6) . . ?
N7 C27 C26 118.3(6) . . ?
C28 C27 C26 120.6(6) . . ?
C29 C28 C27 119.9(7) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 118.7(7) . . ?
C28 C29 H29A 120.6 . . ?
C30 C29 H29A 120.6 . . ?
C31 C30 C29 119.2(6) . . ?
C31 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
N7 C31 C30 123.1(7) . . ?
N7 C31 C32 114.8(6) . . ?
C30 C31 C32 122.1(6) . . ?
N8 C32 C31 108.1(5) . . ?
N8 C32 H32A 110.1 . . ?
C31 C32 H32A 110.1 . . ?
N8 C32 H32B 110.1 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
N8 C33 C38 108.1(5) . . ?
N8 C33 C34 114.2(5) . . ?
C38 C33 C34 110.4(5) . . ?
N8 C33 H33A 108.0 . . ?
C38 C33 H33A 108.0 . . ?
C34 C33 H33A 108.0 . . ?
C35 C34 C33 112.1(5) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C34 111.7(6) . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C37 111.3(6) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C36 110.2(5) . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37 109.6 . . ?
C36 C37 H37 109.6 . . ?
H37A C37 H37 108.1 . . ?
N9 C38 C33 108.3(5) . . ?
N9 C38 C37 113.9(5) . . ?
C33 C38 C37 110.1(6) . . ?
N9 C38 H38A 108.1 . . ?
C33 C38 H38A 108.1 . . ?
C37 C38 H38A 108.1 . . ?
N9 C39 C1 116.6(5) . . ?
N9 C39 H39A 108.1 . . ?
C1 C39 H39A 108.1 . . ?
N9 C39 H39B 108.1 . . ?
C1 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
N1B C1B C2B 159(2) . . ?
C1B C2B H2B1 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
H1W1 O1W H2W1 113.3 . . ?
H1W2 O2W H2W2 114.1 . . ?
H1W3 O3W H2W3 114.0 . . ?
H1W4 O4W H2W4 114.7 . . ?
H1W5 O5W H2W5 117.3 . . ?
H1W6 O6W H2W6 111.3 . . ?
H1W7 O7W H2W7 111.2 . . ?
O9W O8W H89 53.0 . . ?
O9W O8W H98 52.7 . . ?
H89 O8W H98 94.4 . . ?
O8W O9W O10W 167.9(15) . . ?
O8W O9W H89 52.7 . . ?
O10W O9W H89 119.1 . . ?
O8W O9W H98 52.8 . . ?
O10W O9W H98 139.3 . . ?
H89 O9W H98 94.2 . . ?
O8W O9W H12W 152.3 . . ?
O10W O9W H12W 20.9 . . ?
H89 O9W H12W 124.8 . . ?
H98 O9W H12W 141.0 . . ?
O9W O10W H11W 97.2 . . ?
O9W O10W H12W 24.0 . . ?
H11W O10W H12W 113.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.9(9) . . . . ?
Cu1 N1 C1 C2 173.5(5) . . . . ?
C5 N1 C1 C39 172.9(6) . . . . ?
Cu1 N1 C1 C39 -11.6(9) . . . . ?
N1 C1 C2 C3 0.4(10) . . . . ?
C39 C1 C2 C3 -174.3(6) . . . . ?
C1 C2 C3 C4 0.9(10) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C1 N1 C5 C4 2.2(9) . . . . ?
Cu1 N1 C5 C4 -174.4(5) . . . . ?
C1 N1 C5 C6 -175.0(5) . . . . ?
Cu1 N1 C5 C6 8.4(6) . . . . ?
C3 C4 C5 N1 -1.0(10) . . . . ?
C3 C4 C5 C6 176.2(6) . . . . ?
C7 N2 C6 C5 -73.4(7) . . . . ?
Cu1 N2 C6 C5 48.0(6) . . . . ?
N1 C5 C6 N2 -35.9(8) . . . . ?
C4 C5 C6 N2 146.8(6) . . . . ?
C6 N2 C7 C12 176.4(5) . . . . ?
Cu1 N2 C7 C12 52.7(5) . . . . ?
C6 N2 C7 C8 -60.9(7) . . . . ?
Cu1 N2 C7 C8 175.5(4) . . . . ?
N2 C7 C8 C9 -173.2(5) . . . . ?
C12 C7 C8 C9 -54.0(7) . . . . ?
C7 C8 C9 C10 55.4(8) . . . . ?
C8 C9 C10 C11 -56.5(8) . . . . ?
C9 C10 C11 C12 54.2(8) . . . . ?
C13 N3 C12 C7 168.8(5) . . . . ?
Cu1 N3 C12 C7 34.3(6) . . . . ?
C13 N3 C12 C11 -66.4(7) . . . . ?
Cu1 N3 C12 C11 159.1(4) . . . . ?
N2 C7 C12 N3 -57.3(6) . . . . ?
C8 C7 C12 N3 178.1(5) . . . . ?
N2 C7 C12 C11 178.2(5) . . . . ?
C8 C7 C12 C11 53.6(7) . . . . ?
C10 C11 C12 N3 -174.4(6) . . . . ?
C10 C11 C12 C7 -53.2(7) . . . . ?
C12 N3 C13 C14 -71.2(7) . . . . ?
Cu1 N3 C13 C14 57.9(6) . . . . ?
C18 N4 C14 C15 -2.6(9) . . . . ?
Cu2 N4 C14 C15 165.9(5) . . . . ?
C18 N4 C14 C13 174.2(6) . . . . ?
Cu2 N4 C14 C13 -17.3(8) . . . . ?
N3 C13 C14 N4 -94.0(7) . . . . ?
N3 C13 C14 C15 82.8(7) . . . . ?
N4 C14 C15 C16 1.9(10) . . . . ?
C13 C14 C15 C16 -174.9(6) . . . . ?
C14 C15 C16 C17 -0.2(10) . . . . ?
C15 C16 C17 C18 -0.7(10) . . . . ?
C14 N4 C18 C17 1.7(9) . . . . ?
Cu2 N4 C18 C17 -168.9(5) . . . . ?
C14 N4 C18 C19 -177.3(6) . . . . ?
Cu2 N4 C18 C19 12.1(7) . . . . ?
C16 C17 C18 N4 0.0(10) . . . . ?
C16 C17 C18 C19 179.0(6) . . . . ?
C20 N5 C19 C18 -168.1(5) . . . . ?
Cu2 N5 C19 C18 -44.1(6) . . . . ?
N4 C18 C19 N5 20.9(8) . . . . ?
C17 C18 C19 N5 -158.1(6) . . . . ?
C19 N5 C20 C25 159.2(6) . . . . ?
Cu2 N5 C20 C25 37.8(6) . . . . ?
C19 N5 C20 C21 -75.8(8) . . . . ?
Cu2 N5 C20 C21 162.7(5) . . . . ?
N5 C20 C21 C22 -176.5(6) . . . . ?
C25 C20 C21 C22 -55.5(9) . . . . ?
C20 C21 C22 C23 55.3(10) . . . . ?
C21 C22 C23 C24 -56.0(12) . . . . ?
C22 C23 C24 C25 55.5(12) . . . . ?
C26 N6 C25 C20 174.3(5) . . . . ?
Cu2 N6 C25 C20 43.9(6) . . . . ?
C26 N6 C25 C24 -62.0(8) . . . . ?
Cu2 N6 C25 C24 167.6(5) . . . . ?
N5 C20 C25 N6 -53.8(7) . . . . ?
C21 C20 C25 N6 -178.8(6) . . . . ?
N5 C20 C25 C24 178.9(6) . . . . ?
C21 C20 C25 C24 54.0(9) . . . . ?
C23 C24 C25 N6 -175.9(7) . . . . ?
C23 C24 C25 C20 -53.4(9) . . . . ?
C25 N6 C26 C27 179.2(6) . . . . ?
Cu2 N6 C26 C27 -57.9(7) . . . . ?
C31 N7 C27 C28 -2.2(8) . . . . ?
Cu3 N7 C27 C28 -178.6(4) . . . . ?
C31 N7 C27 C26 170.4(5) . . . . ?
Cu3 N7 C27 C26 -6.0(8) . . . . ?
N6 C26 C27 N7 117.7(6) . . . . ?
N6 C26 C27 C28 -69.7(7) . . . . ?
N7 C27 C28 C29 1.3(9) . . . . ?
C26 C27 C28 C29 -171.0(5) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
C28 C29 C30 C31 -0.6(10) . . . . ?
C27 N7 C31 C30 1.7(9) . . . . ?
Cu3 N7 C31 C30 178.6(5) . . . . ?
C27 N7 C31 C32 -178.6(5) . . . . ?
Cu3 N7 C31 C32 -1.7(6) . . . . ?
C29 C30 C31 N7 -0.3(10) . . . . ?
C29 C30 C31 C32 -179.9(6) . . . . ?
C33 N8 C32 C31 -162.2(5) . . . . ?
Cu3 N8 C32 C31 -40.6(6) . . . . ?
N7 C31 C32 N8 28.7(7) . . . . ?
C30 C31 C32 N8 -151.6(6) . . . . ?
C32 N8 C33 C38 155.5(5) . . . . ?
Cu3 N8 C33 C38 35.5(6) . . . . ?
C32 N8 C33 C34 -81.2(7) . . . . ?
Cu3 N8 C33 C34 158.8(4) . . . . ?
N8 C33 C34 C35 -178.1(5) . . . . ?
C38 C33 C34 C35 -56.0(7) . . . . ?
C33 C34 C35 C36 53.2(7) . . . . ?
C34 C35 C36 C37 -53.1(7) . . . . ?
C35 C36 C37 C38 56.2(7) . . . . ?
C39 N9 C38 C33 165.4(5) . . . . ?
Cu3 N9 C38 C33 40.4(5) . . . . ?
C39 N9 C38 C37 -71.8(7) . . . . ?
Cu3 N9 C38 C37 163.2(4) . . . . ?
N8 C33 C38 N9 -50.4(6) . . . . ?
C34 C33 C38 N9 -176.0(5) . . . . ?
N8 C33 C38 C37 -175.5(5) . . . . ?
C34 C33 C38 C37 58.9(7) . . . . ?
C36 C37 C38 N9 179.1(5) . . . . ?
C36 C37 C38 C33 -59.0(7) . . . . ?
C38 N9 C39 C1 97.0(6) . . . . ?
Cu3 N9 C39 C1 -141.0(5) . . . . ?
N1 C1 C39 N9 79.1(7) . . . . ?
C2 C1 C39 N9 -105.9(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 Cl4 1.00 2.23 3.215(5) 169.1 2_665
N3 H3 Cl6 1.00 2.17 3.133(5) 159.9 .
N3 H3 Cl61 1.00 2.19 3.19(3) 178.5 .
N5 H5 Cl2 1.00 2.47 3.427(6) 159.9 .
N6 H6 Cl5 1.00 2.26 3.246(6) 168.3 4_466
N8 H8 Cl2 1.00 2.48 3.450(5) 163.2 2_664
N9 H9 Cl6 1.00 2.55 3.346(5) 136.2 .
N9 H9 Cl61 1.00 2.34 3.22(3) 146.9 .
C2 H2A O10W 0.95 2.51 3.353(14) 147.6 2_664
C11 H11B O10W 0.99 2.54 3.365(13) 141.3 4_567
C13 H13A Cl1 0.99 2.82 3.368(6) 115.9 .
C13 H13A Cl3 0.99 2.62 3.424(6) 138.0 .
C26 H26B Cl1 0.99 2.68 3.285(6) 119.9 .
C26 H26B Cl4 0.99 2.73 3.532(6) 138.2 .
C30 H30A Cl5 0.95 2.73 3.617(7) 156.4 .
C33 H33A Cl6 1.00 2.60 3.441(7) 142.0 .
C33 H33A Cl61 1.00 2.63 3.47(3) 141.4 .
C39 H39B Cl1 0.99 2.71 3.301(7) 118.8 .
C2B H2B2 Cl6 0.98 2.43 3.382(14) 162.7 1_455
C2B H2B2 Cl61 0.98 2.01 2.89(4) 148.3 1_455
O1W H1W1 O3W 0.86 2.32 2.885(8) 123.3 3_646
O1W H2W1 N1B 0.86 2.13 2.942(14) 157.0 3_646
O2W H1W2 Cl5 0.84 2.32 3.116(6) 157.6 4_466
O2W H2W2 Cl3 0.84 2.47 3.194(6) 143.9 .
O3W H1W3 Cl5 0.84 2.36 3.200(5) 174.4 3_646
O3W H2W3 O4W 0.84 2.04 2.823(7) 154.8 .
O4W H1W4 Cl6 0.84 2.31 3.117(7) 160.8 3_646
O4W H2W4 Cl3 0.84 2.59 3.358(6) 152.6 3_646
O5W H1W5 O6W 1.02 1.90 2.829 148.9 .
O5W H1W5 O7W 1.02 1.73 2.67(2) 151.4 .
O5W H2W5 Cl4 0.85 2.69 3.297(6) 129.9 3_656
O6W H1W6 Cl2 0.86 2.53 3.334(6) 156.2 3_656
O6W H2W6 O2W 0.86 1.99 2.829(8) 164.0 .
O7W H1W7 O2W 0.86 2.34 2.78(2) 112.0 .
O7W H2W7 Cl2 0.86 2.46 3.320(19) 177.7 3_656
O8W H98 O5W 0.85 2.20 2.725(15) 119.4 .
O9W H98 O5W 0.85 2.20 3.034(14) 164.9 .
O8W H89 O1W 0.85 2.44 2.713(15) 99.2 3_656
O9W H89 O1W 0.86 2.44 3.293(16) 172.6 3_656
O10W H12W O8W 0.85 1.94 2.700(17) 147.7 .

_refine_diff_density_max         0.897
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.119

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NID6LA
_database_code_depnum_ccdc_archive 'CCDC 1486260'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.
2016-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C39 H61 Cl5 N9 Ni3 O2, 0.4(C2 H3 N), Cl, 4.2(H2 O)'
_chemical_formula_sum            'C39.80 H70.60 Cl6 N9.40 Ni3 O6.20'
_chemical_formula_weight         1168.88

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.592(5)
_cell_length_b                   15.270(7)
_cell_length_c                   24.284(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5040(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4400
_cell_measurement_theta_min      2.7909
_cell_measurement_theta_max      27.4997

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             2443
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.481
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24969
_diffrn_reflns_av_unetI/netI     0.2711
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.797
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             11274
_reflns_number_gt                5183
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     0.938
_reflns_Friedel_fraction_full    0.961

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_cell_refinement       'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_reduction        'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0050P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1518 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.024(19)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         11274
_refine_ls_number_parameters     528
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1728
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.70198(10) 0.73223(9) 0.73959(7) 0.0250(4) Uani 1 1 d . . . . .
Ni2 Ni 0.56829(10) 0.80309(9) 0.57234(6) 0.0198(4) Uani 1 1 d . . . . .
Ni3 Ni 0.58044(11) 0.52422(9) 0.62762(7) 0.0280(4) Uani 1 1 d . . . . .
Cl1 Cl 0.5842(2) 0.68675(18) 0.65234(11) 0.0250(7) Uani 1 1 d . . . . .
Cl2 Cl 0.83033(19) 0.67346(17) 0.68350(13) 0.0245(8) Uani 1 1 d . . . . .
Cl3 Cl 0.5519(2) 0.7573(2) 0.79186(14) 0.0402(9) Uani 1 1 d . . . . .
Cl4 Cl 0.74031(17) 0.78788(17) 0.55849(13) 0.0229(8) Uani 1 1 d . . . . .
Cl5 Cl 0.4203(3) 0.5144(2) 0.66813(15) 0.0530(10) Uani 1 1 d . . . . .
O1W O 0.4251(5) 0.8166(4) 0.6047(3) 0.026(2) Uani 1 1 d . . . . .
H1W1 H 0.4132 0.7624 0.6070 0.039 Uiso 1 1 d R U . . .
H2W1 H 0.4000 0.8400 0.5771 0.039 Uiso 1 1 d R U . . .
O2W O 0.7059(5) 0.5674(4) 0.5862(3) 0.032(2) Uani 1 1 d . . . . .
H1W2 H 0.7461 0.5258 0.5838 0.048 Uiso 1 1 d R U . . .
H2W2 H 0.7316 0.6088 0.6039 0.048 Uiso 1 1 d R U . . .
Cl6 Cl 0.1359(3) 0.9605(2) 0.97424(19) 0.0709(14) Uani 1 1 d . . . . .
N1 N 0.7299(6) 0.6275(6) 0.7933(4) 0.023(2) Uani 1 1 d . . . . .
N2 N 0.7908(7) 0.7965(5) 0.7935(4) 0.027(3) Uani 1 1 d . . . . .
H2 H 0.7503 0.8255 0.8227 0.032 Uiso 1 1 calc R U . . .
N3 N 0.6998(6) 0.8519(5) 0.6984(4) 0.020(2) Uani 1 1 d . . . . .
H3 H 0.7213 0.8419 0.6595 0.024 Uiso 1 1 calc R U . . .
N4 N 0.5942(6) 0.9333(5) 0.6006(4) 0.020(2) Uani 1 1 d . . . . .
N5 N 0.5471(6) 0.8711(5) 0.5009(4) 0.0197(18) Uani 1 1 d . . . . .
H5 H 0.4751 0.8834 0.4977 0.024 Uiso 1 1 calc R U . . .
N6 N 0.5338(6) 0.6961(5) 0.5220(4) 0.023(2) Uani 1 1 d . . . . .
H6 H 0.5909 0.6548 0.5235 0.027 Uiso 1 1 calc R U . . .
N7 N 0.5124(6) 0.5012(6) 0.5484(4) 0.020(3) Uani 1 1 d . . . . .
N8 N 0.6081(7) 0.3901(5) 0.6177(5) 0.039(3) Uani 1 1 d . . . . .
H8 H 0.5577 0.3559 0.6386 0.047 Uiso 1 1 calc R U . . .
N9 N 0.6634(6) 0.5063(6) 0.6994(4) 0.022(2) Uani 1 1 d . . . . .
H9 H 0.7212 0.5463 0.6955 0.026 Uiso 1 1 calc R U . . .
C1 C 0.6833(8) 0.5532(7) 0.7988(5) 0.018(3) Uani 1 1 d . . . . .
C2 C 0.6964(8) 0.4979(7) 0.8432(5) 0.023(3) Uani 1 1 d . . . . .
H2A H 0.6579 0.4464 0.8474 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7677(8) 0.5204(8) 0.8812(5) 0.033(3) Uani 1 1 d . . . . .
H3A H 0.7801 0.4821 0.9113 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8201(8) 0.5952(7) 0.8769(5) 0.033(3) Uani 1 1 d . . . . .
H4A H 0.8680 0.6118 0.9035 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7988(8) 0.6478(7) 0.8296(5) 0.023(2) Uani 1 1 d . . . . .
C6 C 0.8572(8) 0.7317(7) 0.8184(5) 0.039(4) Uani 1 1 d . . . . .
H6A H 0.8845 0.7549 0.8533 0.047 Uiso 1 1 calc R U . . .
H6B H 0.9125 0.7191 0.7931 0.047 Uiso 1 1 calc R U . . .
C7 C 0.8432(8) 0.8635(7) 0.7605(5) 0.026(2) Uani 1 1 d . . . . .
H7A H 0.8882 0.8315 0.7349 0.032 Uiso 1 1 calc R U . . .
C8 C 0.9084(8) 0.9297(6) 0.7942(5) 0.026(2) Uani 1 1 d . . . . .
H8A H 0.8667 0.9617 0.8209 0.032 Uiso 1 1 calc R U . . .
H8B H 0.9589 0.8970 0.8152 0.032 Uiso 1 1 calc R U . . .
C9 C 0.9582(7) 0.9943(6) 0.7561(5) 0.028(3) Uani 1 1 d . . . . .
H9A H 1.0093 0.9633 0.7346 0.034 Uiso 1 1 calc R U . . .
H9B H 0.9915 1.0397 0.7785 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8864(8) 1.0391(8) 0.7162(5) 0.041(4) Uani 1 1 d . . . . .
H10A H 0.8435 1.0796 0.7371 0.050 Uiso 1 1 calc R U . . .
H10B H 0.9242 1.0742 0.6892 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8246(7) 0.9751(7) 0.6865(5) 0.025(2) Uani 1 1 d . . . . .
H11A H 0.8664 0.9404 0.6612 0.030 Uiso 1 1 calc R U . . .
H11B H 0.7753 1.0067 0.6640 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7722(8) 0.9139(6) 0.7256(5) 0.025(2) Uani 1 1 d . . . . .
H12A H 0.7332 0.9516 0.7513 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5974(7) 0.8920(6) 0.6976(5) 0.020(2) Uani 1 1 d . . . . .
H13A H 0.5834 0.9197 0.7336 0.024 Uiso 1 1 calc R U . . .
H13B H 0.5478 0.8455 0.6913 0.024 Uiso 1 1 calc R U . . .
C14 C 0.5903(7) 0.9603(7) 0.6520(5) 0.020(2) Uani 1 1 d . . . . .
C15 C 0.5807(7) 1.0509(6) 0.6641(5) 0.019(3) Uani 1 1 d . . . . .
H15A H 0.5761 1.0701 0.7012 0.023 Uiso 1 1 calc R U . . .
C16 C 0.5781(8) 1.1096(7) 0.6226(5) 0.020(3) Uani 1 1 d . . . . .
H16A H 0.5707 1.1702 0.6303 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5860(8) 1.0817(6) 0.5701(5) 0.023(3) Uani 1 1 d . . . . .
H17A H 0.5872 1.1222 0.5404 0.027 Uiso 1 1 calc R U . . .
C18 C 0.5926(7) 0.9913(7) 0.5603(5) 0.016(3) Uani 1 1 d . . . . .
C19 C 0.5981(8) 0.9555(6) 0.5028(5) 0.019(3) Uani 1 1 d . . . . .
H19A H 0.5670 0.9969 0.4768 0.023 Uiso 1 1 calc R U . . .
H19B H 0.6678 0.9477 0.4919 0.023 Uiso 1 1 calc R U . . .
C20 C 0.5745(8) 0.8112(6) 0.4553(4) 0.0197(18) Uani 1 1 d . . . . .
H20A H 0.6465 0.7991 0.4593 0.024 Uiso 1 1 calc R U . . .
C21 C 0.5594(9) 0.8460(6) 0.3972(5) 0.030(3) Uani 1 1 d . . . . .
H21A H 0.4886 0.8582 0.3916 0.036 Uiso 1 1 calc R U . . .
H21B H 0.5955 0.9019 0.3932 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5938(8) 0.7832(7) 0.3538(5) 0.027(3) Uani 1 1 d . . . . .
H22A H 0.6664 0.7786 0.3550 0.033 Uiso 1 1 calc R U . . .
H22B H 0.5748 0.8053 0.3170 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5479(8) 0.6930(6) 0.3633(5) 0.025(3) Uani 1 1 d . . . . .
H23A H 0.4766 0.6960 0.3552 0.030 Uiso 1 1 calc R U . . .
H23B H 0.5778 0.6506 0.3374 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5620(8) 0.6611(6) 0.4204(4) 0.018(2) Uani 1 1 d . . . . .
H24A H 0.6330 0.6519 0.4272 0.021 Uiso 1 1 calc R U . . .
H24B H 0.5284 0.6039 0.4246 0.021 Uiso 1 1 calc R U . . .
C25 C 0.5219(8) 0.7246(6) 0.4627(5) 0.018(2) Uani 1 1 d . . . . .
H25A H 0.4503 0.7338 0.4552 0.021 Uiso 1 1 calc R U . . .
C26 C 0.4436(8) 0.6459(6) 0.5412(5) 0.023(2) Uani 1 1 d . . . . .
H26A H 0.4405 0.6471 0.5820 0.028 Uiso 1 1 calc R U . . .
H26B H 0.3837 0.6747 0.5269 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4464(8) 0.5526(7) 0.5218(5) 0.023(2) Uani 1 1 d . . . . .
C28 C 0.3882(7) 0.5197(7) 0.4780(5) 0.021(3) Uani 1 1 d . . . . .
H28A H 0.3411 0.5563 0.4605 0.025 Uiso 1 1 calc R U . . .
C29 C 0.4001(8) 0.4365(7) 0.4615(5) 0.027(2) Uani 1 1 d . . . . .
H29A H 0.3623 0.4137 0.4319 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4688(8) 0.3844(8) 0.4883(5) 0.027(2) Uani 1 1 d . . . . .
H30A H 0.4776 0.3251 0.4777 0.033 Uiso 1 1 calc R U . . .
C31 C 0.5253(8) 0.4201(8) 0.5315(5) 0.028(3) Uani 1 1 d . . . . .
C32 C 0.6014(9) 0.3674(8) 0.5584(6) 0.040(4) Uani 1 1 d . . . . .
H32A H 0.6656 0.3782 0.5404 0.049 Uiso 1 1 calc R U . . .
H32B H 0.5855 0.3045 0.5543 0.049 Uiso 1 1 calc R U . . .
C33 C 0.7056(8) 0.3782(7) 0.6440(5) 0.024(3) Uani 1 1 d . . . . .
H33A H 0.7544 0.4119 0.6216 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7405(8) 0.2818(8) 0.6451(5) 0.033(3) Uani 1 1 d . . . . .
H34A H 0.6959 0.2465 0.6685 0.039 Uiso 1 1 calc R U . . .
H34B H 0.7394 0.2571 0.6074 0.039 Uiso 1 1 calc R U . . .
C35 C 0.8440(8) 0.2786(7) 0.6680(5) 0.039(4) Uani 1 1 d . . . . .
H35A H 0.8665 0.2171 0.6699 0.047 Uiso 1 1 calc R U . . .
H35B H 0.8890 0.3109 0.6432 0.047 Uiso 1 1 calc R U . . .
C36 C 0.8467(8) 0.3188(7) 0.7244(5) 0.030(2) Uani 1 1 d . . . . .
H36A H 0.8055 0.2835 0.7496 0.036 Uiso 1 1 calc R U . . .
H36B H 0.9151 0.3174 0.7384 0.036 Uiso 1 1 calc R U . . .
C37 C 0.8112(8) 0.4098(6) 0.7242(5) 0.030(2) Uani 1 1 d . . . . .
H37A H 0.8561 0.4462 0.7017 0.036 Uiso 1 1 calc R U . . .
H37B H 0.8120 0.4329 0.7623 0.036 Uiso 1 1 calc R U . . .
C38 C 0.7054(9) 0.4169(7) 0.7007(6) 0.032(4) Uani 1 1 d . . . . .
H38A H 0.6616 0.3799 0.7242 0.039 Uiso 1 1 calc R U . . .
C39 C 0.6157(7) 0.5326(7) 0.7497(5) 0.028(3) Uani 1 1 d . . . . .
H39A H 0.5699 0.4854 0.7609 0.034 Uiso 1 1 calc R U . . .
H39B H 0.5756 0.5853 0.7419 0.034 Uiso 1 1 calc R U . . .
O3W O 0.3073(5) 0.8594(5) 0.5217(3) 0.039(2) Uani 1 1 d . . . . .
H1W3 H 0.2584 0.8293 0.5121 0.058 Uiso 1 1 d R U . . .
H2W3 H 0.2969 0.9136 0.5229 0.058 Uiso 1 1 d R U . . .
O4W O 0.6344(5) 0.2226(5) 0.8006(3) 0.048(3) Uani 1 1 d . . . . .
H1W4 H 0.5836 0.2346 0.8185 0.072 Uiso 1 1 d R U . . .
H2W4 H 0.6224 0.2004 0.7693 0.072 Uiso 1 1 d R U . . .
O5W O 0.9576(11) 0.8218(6) 0.9402(5) 0.136(5) Uani 1 1 d . . . . .
H1W5 H 0.9021 0.7970 0.9446 0.203 Uiso 1 1 d R U . . .
H2W5 H 0.9655 0.8663 0.9602 0.203 Uiso 1 1 d R U . . .
O6W O 0.6297(13) 0.7084(8) 0.9349(11) 0.055(6) Uani 0.6 1 d . . P A 2
H1W6 H 0.6668 0.6647 0.9382 0.082 Uiso 0.6 1 d R U P A 2
H2W6 H 0.6126 0.7191 0.9021 0.082 Uiso 0.6 1 d R U P A 2
O7W O 0.7374(10) 0.8836(11) 0.9056(7) 0.095(7) Uani 0.6 1 d . . P B 3
H1W7 H 0.7943 0.8670 0.9159 0.143 Uiso 0.6 1 d R U P B 3
H2W7 H 0.6978 0.9155 0.8866 0.143 Uiso 0.6 1 d R U P B 3
N1A N 0.7823(18) 0.7799(16) 0.9683(12) 0.051(8) Uiso 0.4 1 d D . P C 1
C1A C 0.713(2) 0.750(2) 0.9535(14) 0.051(10) Uiso 0.4 1 d D . P C 1
C2A C 0.615(3) 0.749(2) 0.924(3) 0.055(6) Uani 0.4 1 d D . P C 1
H2A1 H 0.6224 0.7855 0.8910 0.082 Uiso 0.4 1 d R U P C 1
H2A2 H 0.5593 0.7706 0.9459 0.082 Uiso 0.4 1 d R U P C 1
H2A3 H 0.6019 0.6883 0.9127 0.082 Uiso 0.4 1 d R U P C 1


_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
Ni1 N2 2.034(9) . ?
Ni1 N3 2.083(8) . ?
Ni1 N1 2.098(10) . ?
Ni1 Cl2 2.388(3) . ?
Ni1 Cl3 2.433(3) . ?
Ni1 Cl1 2.745(3) . ?
Ni2 N5 2.041(9) . ?
Ni2 N6 2.093(9) . ?
Ni2 O1W 2.109(7) . ?
Ni2 N4 2.133(9) . ?
Ni2 Cl4 2.374(3) . ?
Ni2 Cl1 2.642(3) . ?
Ni3 O2W 2.086(7) . ?
Ni3 N9 2.094(9) . ?
Ni3 N8 2.096(8) . ?
Ni3 N7 2.163(9) . ?
Ni3 Cl5 2.394(4) . ?
Ni3 Cl1 2.554(3) . ?
O1W H1W1 0.8457 . ?
O1W H2W1 0.8333 . ?
O2W H1W2 0.8401 . ?
O2W H2W2 0.8401 . ?
N1 C1 1.307(12) . ?
N1 C5 1.323(13) . ?
N2 C6 1.470(12) . ?
N2 C7 1.482(13) . ?
N2 H2 1.0000 . ?
N3 C12 1.518(12) . ?
N3 C13 1.521(11) . ?
N3 H3 1.0000 . ?
N4 C14 1.316(12) . ?
N4 C18 1.319(12) . ?
N5 C19 1.464(11) . ?
N5 C20 1.485(12) . ?
N5 H5 1.0000 . ?
N6 C25 1.514(13) . ?
N6 C26 1.519(12) . ?
N6 H6 1.0000 . ?
N7 C31 1.316(12) . ?
N7 C27 1.355(12) . ?
N8 C33 1.482(13) . ?
N8 C32 1.485(14) . ?
N8 H8 1.0000 . ?
N9 C39 1.441(13) . ?
N9 C38 1.479(12) . ?
N9 H9 1.0000 . ?
C1 C2 1.380(14) . ?
C1 C39 1.538(15) . ?
C2 C3 1.381(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.351(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.431(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.531(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.496(13) . ?
C7 C8 1.574(13) . ?
C7 H7A 1.0000 . ?
C8 C9 1.512(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.537(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.478(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.511(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 1.0000 . ?
C13 C14 1.524(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.419(12) . ?
C15 C16 1.350(13) . ?
C15 H15A 0.9500 . ?
C16 C17 1.348(14) . ?
C16 H16A 0.9500 . ?
C17 C18 1.403(12) . ?
C17 H17A 0.9500 . ?
C18 C19 1.502(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.514(12) . ?
C20 C21 1.519(14) . ?
C20 H20A 1.0000 . ?
C21 C22 1.499(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.530(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.481(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.515(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 1.0000 . ?
C26 C27 1.502(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.417(14) . ?
C28 C29 1.342(13) . ?
C28 H28A 0.9500 . ?
C29 C30 1.389(14) . ?
C29 H29A 0.9500 . ?
C30 C31 1.410(15) . ?
C30 H30A 0.9500 . ?
C31 C32 1.464(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.499(15) . ?
C33 C34 1.547(14) . ?
C33 H33A 1.0000 . ?
C34 C35 1.514(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.501(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.472(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.550(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O3W H1W3 0.8399 . ?
O3W H2W3 0.8401 . ?
O4W H1W4 0.8354 . ?
O4W H2W4 0.8480 . ?
O5W H1W5 0.8506 . ?
O5W H2W5 0.8425 . ?
O6W H1W6 0.8400 . ?
O6W H2W6 0.8467 . ?
O7W H1W7 0.8510 . ?
O7W H2W7 0.8606 . ?
N1A C1A 1.11(2) . ?
C1A C2A 1.51(3) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 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
N2 Ni1 N3 83.9(3) . . ?
N2 Ni1 N1 82.0(4) . . ?
N3 Ni1 N1 165.8(4) . . ?
N2 Ni1 Cl2 96.6(3) . . ?
N3 Ni1 Cl2 93.8(3) . . ?
N1 Ni1 Cl2 86.3(2) . . ?
N2 Ni1 Cl3 94.9(3) . . ?
N3 Ni1 Cl3 95.8(3) . . ?
N1 Ni1 Cl3 87.0(3) . . ?
Cl2 Ni1 Cl3 165.74(12) . . ?
N2 Ni1 Cl1 164.9(3) . . ?
N3 Ni1 Cl1 80.9(2) . . ?
N1 Ni1 Cl1 113.1(3) . . ?
Cl2 Ni1 Cl1 83.72(11) . . ?
Cl3 Ni1 Cl1 87.34(11) . . ?
N5 Ni2 N6 82.5(3) . . ?
N5 Ni2 O1W 97.9(3) . . ?
N6 Ni2 O1W 95.0(3) . . ?
N5 Ni2 N4 79.7(4) . . ?
N6 Ni2 N4 162.3(4) . . ?
O1W Ni2 N4 86.6(3) . . ?
N5 Ni2 Cl4 93.9(3) . . ?
N6 Ni2 Cl4 93.5(2) . . ?
O1W Ni2 Cl4 166.2(2) . . ?
N4 Ni2 Cl4 88.5(2) . . ?
N5 Ni2 Cl1 168.1(2) . . ?
N6 Ni2 Cl1 85.6(3) . . ?
O1W Ni2 Cl1 82.36(19) . . ?
N4 Ni2 Cl1 112.2(3) . . ?
Cl4 Ni2 Cl1 87.57(10) . . ?
O2W Ni3 N9 90.1(3) . . ?
O2W Ni3 N8 96.1(4) . . ?
N9 Ni3 N8 82.6(4) . . ?
O2W Ni3 N7 88.4(3) . . ?
N9 Ni3 N7 161.7(3) . . ?
N8 Ni3 N7 79.4(4) . . ?
O2W Ni3 Cl5 164.0(2) . . ?
N9 Ni3 Cl5 98.0(3) . . ?
N8 Ni3 Cl5 98.6(3) . . ?
N7 Ni3 Cl5 88.1(3) . . ?
O2W Ni3 Cl1 77.9(2) . . ?
N9 Ni3 Cl1 85.5(3) . . ?
N8 Ni3 Cl1 166.6(3) . . ?
N7 Ni3 Cl1 112.0(3) . . ?
Cl5 Ni3 Cl1 89.00(12) . . ?
Ni3 Cl1 Ni2 118.62(12) . . ?
Ni3 Cl1 Ni1 116.05(11) . . ?
Ni2 Cl1 Ni1 116.45(11) . . ?
Ni2 O1W H1W1 96.0 . . ?
Ni2 O1W H2W1 96.8 . . ?
H1W1 O1W H2W1 113.2 . . ?
Ni3 O2W H1W2 109.1 . . ?
Ni3 O2W H2W2 109.4 . . ?
H1W2 O2W H2W2 109.5 . . ?
C1 N1 C5 118.5(11) . . ?
C1 N1 Ni1 129.7(8) . . ?
C5 N1 Ni1 111.3(8) . . ?
C6 N2 C7 113.1(9) . . ?
C6 N2 Ni1 107.7(6) . . ?
C7 N2 Ni1 105.7(7) . . ?
C6 N2 H2 110.1 . . ?
C7 N2 H2 110.1 . . ?
Ni1 N2 H2 110.1 . . ?
C12 N3 C13 110.4(7) . . ?
C12 N3 Ni1 109.2(6) . . ?
C13 N3 Ni1 111.9(6) . . ?
C12 N3 H3 108.4 . . ?
C13 N3 H3 108.4 . . ?
Ni1 N3 H3 108.4 . . ?
C14 N4 C18 119.4(10) . . ?
C14 N4 Ni2 126.2(8) . . ?
C18 N4 Ni2 112.7(8) . . ?
C19 N5 C20 116.5(8) . . ?
C19 N5 Ni2 110.8(7) . . ?
C20 N5 Ni2 106.6(6) . . ?
C19 N5 H5 107.5 . . ?
C20 N5 H5 107.5 . . ?
Ni2 N5 H5 107.5 . . ?
C25 N6 C26 110.6(8) . . ?
C25 N6 Ni2 110.8(6) . . ?
C26 N6 Ni2 113.3(6) . . ?
C25 N6 H6 107.3 . . ?
C26 N6 H6 107.3 . . ?
Ni2 N6 H6 107.3 . . ?
C31 N7 C27 118.9(10) . . ?
C31 N7 Ni3 111.9(8) . . ?
C27 N7 Ni3 127.8(8) . . ?
C33 N8 C32 116.3(10) . . ?
C33 N8 Ni3 103.3(7) . . ?
C32 N8 Ni3 109.1(7) . . ?
C33 N8 H8 109.2 . . ?
C32 N8 H8 109.2 . . ?
Ni3 N8 H8 109.2 . . ?
C39 N9 C38 114.4(9) . . ?
C39 N9 Ni3 115.3(7) . . ?
C38 N9 Ni3 110.2(7) . . ?
C39 N9 H9 105.3 . . ?
C38 N9 H9 105.3 . . ?
Ni3 N9 H9 105.3 . . ?
N1 C1 C2 123.3(11) . . ?
N1 C1 C39 112.8(11) . . ?
C2 C1 C39 123.9(10) . . ?
C1 C2 C3 117.4(11) . . ?
C1 C2 H2A 121.3 . . ?
C3 C2 H2A 121.3 . . ?
C4 C3 C2 121.9(12) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 115.5(12) . . ?
C3 C4 H4A 122.3 . . ?
C5 C4 H4A 122.3 . . ?
N1 C5 C4 123.2(11) . . ?
N1 C5 C6 116.4(11) . . ?
C4 C5 C6 120.4(11) . . ?
N2 C6 C5 108.5(9) . . ?
N2 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N2 C7 C12 110.5(9) . . ?
N2 C7 C8 115.6(10) . . ?
C12 C7 C8 109.1(8) . . ?
N2 C7 H7A 107.0 . . ?
C12 C7 H7A 107.0 . . ?
C8 C7 H7A 107.0 . . ?
C9 C8 C7 110.7(9) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 113.1(8) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 112.0(9) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.7(10) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C7 C12 C11 111.7(9) . . ?
C7 C12 N3 110.1(8) . . ?
C11 C12 N3 114.6(10) . . ?
C7 C12 H12A 106.6 . . ?
C11 C12 H12A 106.6 . . ?
N3 C12 H12A 106.6 . . ?
N3 C13 C14 110.1(9) . . ?
N3 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
N4 C14 C15 120.3(11) . . ?
N4 C14 C13 118.1(10) . . ?
C15 C14 C13 121.5(11) . . ?
C16 C15 C14 119.7(11) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C17 C16 C15 119.6(11) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 118.4(11) . . ?
C16 C17 H17A 120.8 . . ?
C18 C17 H17A 120.8 . . ?
N4 C18 C17 122.5(11) . . ?
N4 C18 C19 116.3(9) . . ?
C17 C18 C19 121.2(11) . . ?
N5 C19 C18 109.0(9) . . ?
N5 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
N5 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
N5 C20 C25 109.3(9) . . ?
N5 C20 C21 116.4(8) . . ?
C25 C20 C21 110.6(9) . . ?
N5 C20 H20A 106.7 . . ?
C25 C20 H20A 106.7 . . ?
C21 C20 H20A 106.7 . . ?
C22 C21 C20 112.8(9) . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 110.0(9) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 112.6(9) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 112.2(9) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N6 C25 C24 115.0(8) . . ?
N6 C25 C20 108.3(9) . . ?
C24 C25 C20 108.0(8) . . ?
N6 C25 H25A 108.4 . . ?
C24 C25 H25A 108.4 . . ?
C20 C25 H25A 108.4 . . ?
C27 C26 N6 111.2(9) . . ?
C27 C26 H26A 109.4 . . ?
N6 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
N6 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N7 C27 C28 121.5(10) . . ?
N7 C27 C26 114.6(10) . . ?
C28 C27 C26 123.9(10) . . ?
C29 C28 C27 119.5(10) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C28 C29 C30 118.8(11) . . ?
C28 C29 H29A 120.6 . . ?
C30 C29 H29A 120.6 . . ?
C29 C30 C31 119.6(11) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
N7 C31 C30 121.5(11) . . ?
N7 C31 C32 118.2(11) . . ?
C30 C31 C32 120.2(11) . . ?
C31 C32 N8 110.3(10) . . ?
C31 C32 H32A 109.6 . . ?
N8 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
N8 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N8 C33 C38 110.2(10) . . ?
N8 C33 C34 113.5(9) . . ?
C38 C33 C34 111.1(10) . . ?
N8 C33 H33A 107.3 . . ?
C38 C33 H33A 107.3 . . ?
C34 C33 H33A 107.3 . . ?
C35 C34 C33 108.7(10) . . ?
C35 C34 H34A 109.9 . . ?
C33 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C34 110.2(10) . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C37 C36 C35 112.0(10) . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 C38 111.8(9) . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
N9 C38 C33 110.2(10) . . ?
N9 C38 C37 115.5(9) . . ?
C33 C38 C37 108.0(10) . . ?
N9 C38 H38A 107.6 . . ?
C33 C38 H38A 107.6 . . ?
C37 C38 H38A 107.6 . . ?
N9 C39 C1 116.5(9) . . ?
N9 C39 H39A 108.2 . . ?
C1 C39 H39A 108.2 . . ?
N9 C39 H39B 108.2 . . ?
C1 C39 H39B 108.2 . . ?
H39A C39 H39B 107.3 . . ?
H1W3 O3W H2W3 114.6 . . ?
H1W4 O4W H2W4 113.4 . . ?
H1W5 O5W H2W5 113.5 . . ?
H1W6 O6W H2W6 114.1 . . ?
H1W7 O7W H2W7 153.3 . . ?
N1A C1A C2A 155(4) . . ?
C1A C2A H2A1 106.5 . . ?
C1A C2A H2A2 114.3 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 107.4 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 5.5(16) . . . . ?
Ni1 N1 C1 C2 -166.0(8) . . . . ?
C5 N1 C1 C39 -172.3(10) . . . . ?
Ni1 N1 C1 C39 16.2(14) . . . . ?
N1 C1 C2 C3 -4.7(17) . . . . ?
C39 C1 C2 C3 172.9(10) . . . . ?
C1 C2 C3 C4 2.8(17) . . . . ?
C2 C3 C4 C5 -1.7(17) . . . . ?
C1 N1 C5 C4 -4.4(17) . . . . ?
Ni1 N1 C5 C4 168.6(9) . . . . ?
C1 N1 C5 C6 174.9(9) . . . . ?
Ni1 N1 C5 C6 -12.2(12) . . . . ?
C3 C4 C5 N1 2.5(17) . . . . ?
C3 C4 C5 C6 -176.7(10) . . . . ?
C7 N2 C6 C5 -156.2(9) . . . . ?
Ni1 N2 C6 C5 -39.8(11) . . . . ?
N1 C5 C6 N2 35.4(14) . . . . ?
C4 C5 C6 N2 -145.3(10) . . . . ?
C6 N2 C7 C12 166.4(9) . . . . ?
Ni1 N2 C7 C12 48.8(10) . . . . ?
C6 N2 C7 C8 -69.0(12) . . . . ?
Ni1 N2 C7 C8 173.4(7) . . . . ?
N2 C7 C8 C9 179.8(9) . . . . ?
C12 C7 C8 C9 -54.9(12) . . . . ?
C7 C8 C9 C10 51.3(12) . . . . ?
C8 C9 C10 C11 -51.2(13) . . . . ?
C9 C10 C11 C12 53.6(13) . . . . ?
N2 C7 C12 C11 -173.1(9) . . . . ?
C8 C7 C12 C11 58.7(13) . . . . ?
N2 C7 C12 N3 -44.5(12) . . . . ?
C8 C7 C12 N3 -172.7(9) . . . . ?
C10 C11 C12 C7 -59.4(12) . . . . ?
C10 C11 C12 N3 174.4(8) . . . . ?
C13 N3 C12 C7 141.1(10) . . . . ?
Ni1 N3 C12 C7 17.7(11) . . . . ?
C13 N3 C12 C11 -91.9(11) . . . . ?
Ni1 N3 C12 C11 144.7(7) . . . . ?
C12 N3 C13 C14 77.6(11) . . . . ?
Ni1 N3 C13 C14 -160.6(7) . . . . ?
C18 N4 C14 C15 2.4(16) . . . . ?
Ni2 N4 C14 C15 -161.7(7) . . . . ?
C18 N4 C14 C13 -177.1(9) . . . . ?
Ni2 N4 C14 C13 18.9(14) . . . . ?
N3 C13 C14 N4 67.8(12) . . . . ?
N3 C13 C14 C15 -111.6(11) . . . . ?
N4 C14 C15 C16 -1.7(16) . . . . ?
C13 C14 C15 C16 177.7(9) . . . . ?
C14 C15 C16 C17 -0.9(16) . . . . ?
C15 C16 C17 C18 2.7(16) . . . . ?
C14 N4 C18 C17 -0.5(16) . . . . ?
Ni2 N4 C18 C17 165.6(8) . . . . ?
C14 N4 C18 C19 179.5(9) . . . . ?
Ni2 N4 C18 C19 -14.4(11) . . . . ?
C16 C17 C18 N4 -2.1(16) . . . . ?
C16 C17 C18 C19 177.9(10) . . . . ?
C20 N5 C19 C18 -158.3(9) . . . . ?
Ni2 N5 C19 C18 -36.3(10) . . . . ?
N4 C18 C19 N5 33.8(12) . . . . ?
C17 C18 C19 N5 -146.2(10) . . . . ?
C19 N5 C20 C25 174.9(9) . . . . ?
Ni2 N5 C20 C25 50.7(9) . . . . ?
C19 N5 C20 C21 -59.1(13) . . . . ?
Ni2 N5 C20 C21 176.7(8) . . . . ?
N5 C20 C21 C22 177.0(9) . . . . ?
C25 C20 C21 C22 -57.6(12) . . . . ?
C20 C21 C22 C23 52.2(13) . . . . ?
C21 C22 C23 C24 -51.5(13) . . . . ?
C22 C23 C24 C25 56.3(12) . . . . ?
C26 N6 C25 C24 -91.8(10) . . . . ?
Ni2 N6 C25 C24 141.8(7) . . . . ?
C26 N6 C25 C20 147.3(8) . . . . ?
Ni2 N6 C25 C20 20.9(9) . . . . ?
C23 C24 C25 N6 180.0(9) . . . . ?
C23 C24 C25 C20 -58.9(12) . . . . ?
N5 C20 C25 N6 -47.0(11) . . . . ?
C21 C20 C25 N6 -176.3(8) . . . . ?
N5 C20 C25 C24 -172.2(9) . . . . ?
C21 C20 C25 C24 58.5(12) . . . . ?
C25 N6 C26 C27 80.1(11) . . . . ?
Ni2 N6 C26 C27 -154.9(8) . . . . ?
C31 N7 C27 C28 2.8(16) . . . . ?
Ni3 N7 C27 C28 -162.7(8) . . . . ?
C31 N7 C27 C26 -175.0(10) . . . . ?
Ni3 N7 C27 C26 19.4(13) . . . . ?
N6 C26 C27 N7 73.1(12) . . . . ?
N6 C26 C27 C28 -104.7(12) . . . . ?
N7 C27 C28 C29 -1.7(17) . . . . ?
C26 C27 C28 C29 176.0(10) . . . . ?
C27 C28 C29 C30 0.8(16) . . . . ?
C28 C29 C30 C31 -1.1(17) . . . . ?
C27 N7 C31 C30 -3.1(17) . . . . ?
Ni3 N7 C31 C30 164.6(10) . . . . ?
C27 N7 C31 C32 176.0(10) . . . . ?
Ni3 N7 C31 C32 -16.3(13) . . . . ?
C29 C30 C31 N7 2.3(19) . . . . ?
C29 C30 C31 C32 -176.8(11) . . . . ?
N7 C31 C32 N8 34.9(15) . . . . ?
C30 C31 C32 N8 -145.9(12) . . . . ?
C33 N8 C32 C31 -151.3(10) . . . . ?
Ni3 N8 C32 C31 -34.9(12) . . . . ?
C32 N8 C33 C38 170.9(10) . . . . ?
Ni3 N8 C33 C38 51.3(10) . . . . ?
C32 N8 C33 C34 -63.8(14) . . . . ?
Ni3 N8 C33 C34 176.6(9) . . . . ?
N8 C33 C34 C35 175.0(11) . . . . ?
C38 C33 C34 C35 -60.2(13) . . . . ?
C33 C34 C35 C36 57.6(13) . . . . ?
C34 C35 C36 C37 -57.6(13) . . . . ?
C35 C36 C37 C38 56.9(14) . . . . ?
C39 N9 C38 C33 151.0(10) . . . . ?
Ni3 N9 C38 C33 19.1(11) . . . . ?
C39 N9 C38 C37 -86.3(12) . . . . ?
Ni3 N9 C38 C37 141.9(9) . . . . ?
N8 C33 C38 N9 -48.2(12) . . . . ?
C34 C33 C38 N9 -174.9(9) . . . . ?
N8 C33 C38 C37 -175.2(8) . . . . ?
C34 C33 C38 C37 58.1(12) . . . . ?
C36 C37 C38 N9 179.5(10) . . . . ?
C36 C37 C38 C33 -56.6(13) . . . . ?
C38 N9 C39 C1 72.7(12) . . . . ?
Ni3 N9 C39 C1 -157.9(7) . . . . ?
N1 C1 C39 N9 73.4(12) . . . . ?
C2 C1 C39 N9 -104.4(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O4W 0.85 2.41 2.828(10) 111.0 3_656
O1W H2W1 O3W 0.83 1.87 2.657(10) 157.6 .
O2W H1W2 Cl6 0.84 2.36 3.073(8) 143.5 3_646
O2W H2W2 Cl2 0.84 2.55 3.327(8) 153.7 .
O2W H2W2 Cl4 0.84 2.95 3.465(7) 121.6 .
N2 H2 O7W 1.00 2.21 3.115(17) 150.2 .
N3 H3 Cl4 1.00 2.60 3.578(10) 165.4 .
N5 H5 Cl6 1.00 2.88 3.636(9) 133.2 2_574
N5 H5 O3W 1.00 2.38 3.303(11) 152.7 .
N6 H6 O2W 1.00 2.56 3.429(11) 145.4 .
N8 H8 Cl3 1.00 2.71 3.696(11) 169.7 3_646
N9 H9 Cl2 1.00 2.46 3.437(9) 165.4 .
C2 H2A O1W 0.95 2.56 3.463(13) 158.9 3_646
C6 H6A O5W 0.99 2.55 3.534(16) 176.9 .
C7 H7A Cl2 1.00 2.83 3.457(11) 121.5 .
C13 H13A Cl5 0.99 2.79 3.767(12) 168.6 3_656
C13 H13B Cl1 0.99 2.65 3.325(10) 125.7 .
C17 H17A O5W 0.95 2.65 3.533(17) 154.5 2_674
C19 H19A Cl6 0.99 2.83 3.500(11) 125.2 2_574
C20 H20A Cl4 1.00 2.73 3.390(11) 123.6 .
C21 H21A Cl2 0.99 2.86 3.691(12) 141.9 4_466
C25 H25A Cl4 1.00 2.89 3.867(11) 164.9 4_466
C26 H26A Cl1 0.99 2.67 3.365(12) 127.9 .
C26 H26A Cl5 0.99 2.93 3.692(12) 134.9 .
C26 H26B Cl4 0.99 2.90 3.811(11) 153.2 4_466
C28 H28A Cl4 0.95 2.78 3.669(11) 155.2 4_466
C30 H30A O5W 0.95 2.58 3.504(15) 165.9 2_664
C33 H33A O2W 1.00 2.61 3.211(13) 118.7 .
C33 H33A Cl6 1.00 2.86 3.802(14) 157.0 3_646
C39 H39B Cl1 0.99 2.67 3.364(12) 127.1 .
C39 H39B Cl3 0.99 2.91 3.685(11) 135.6 .
O3W H1W3 Cl4 0.84 2.49 3.110(8) 131.4 4_466
O3W H2W3 Cl6 0.84 2.43 3.080(8) 134.2 2_574
O4W H1W4 Cl1 0.84 2.50 3.230(7) 146.8 3_646
O4W H1W4 O1W 0.84 2.25 2.828(10) 126.7 3_646
O4W H2W4 Cl3 0.85 2.93 3.425(8) 119.4 3_646
O5W H1W5 N1A 0.85 1.75 2.56(3) 159.2 .
O5W H2W5 Cl6 0.84 2.75 3.324(13) 127.0 1_655
O6W H1W6 Cl6 0.84 2.89 3.39(2) 120.5 4_567
O6W H2W6 Cl3 0.85 2.86 3.71(2) 178.9 .
O7W H1W7 O5W 0.85 2.40 3.25(2) 177.2 .
O7W H2W7 Cl5 0.86 2.57 3.43(2) 178.4 3_656
C2A H2A1 Cl3 0.98 2.63 3.32(6) 127.8 .

_refine_diff_density_max         0.947
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.119

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_znd6a
_database_code_depnum_ccdc_archive 'CCDC 1486261'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.
2016-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C39 H57 Cl2 N9 Zn2, Cl4 Zn, (C H Cl3), 0.8(C H4 O), 3.7(H2 O)'
_chemical_formula_sum            'C40.8 H68.6 Cl9 N9 O3.7 Zn3'
_chemical_formula_weight         1259.804

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   26.227(8)
_cell_length_b                   12.494(3)
_cell_length_c                   16.625(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.55(2)
_cell_angle_gamma                90
_cell_volume                     5442(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    11987
_cell_measurement_theta_min      2.8394
_cell_measurement_theta_max      28.4944

_exptl_crystal_description       platy
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             2428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.724
_shelx_estimated_absorpt_T_min   0.546
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       KM4CCD
_diffrn_detector_area_resol_mean '\w scans'
_diffrn_reflns_number            27500
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.845
_diffrn_reflns_theta_max         28.557
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_point_group_measured_fraction_full 0.881
_reflns_number_total             11499
_reflns_number_gt                8891
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.651
_reflns_Friedel_fraction_max     0.683
_reflns_Friedel_fraction_full    0.751

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_cell_refinement       'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_reduction        'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0917P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2926 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.035(11)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         11499
_refine_ls_number_parameters     577
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.68853(3) 0.28423(8) 0.43686(5) 0.0194(2) Uani 1 1 d . . . . .
Zn2 Zn 0.70005(4) 0.31747(8) 0.05996(5) 0.0264(2) Uani 1 1 d . . . . .
Zn3 Zn 0.55771(4) 0.37336(9) 0.23763(5) 0.0262(2) Uani 1 1 d . . . . .
Cl1 Cl 0.74966(8) 0.29517(18) 0.53897(11) 0.0268(4) Uani 1 1 d . . . . .
Cl2 Cl 0.77168(14) 0.3267(3) -0.01521(16) 0.0251(6) Uani 0.8 1 d . . P . .
Cl21 Cl 0.7544(6) 0.3083(13) -0.0268(9) 0.032(4) Uiso 0.2 1 d . . P . .
Cl3 Cl 0.61597(8) 0.24154(18) 0.27336(11) 0.0274(5) Uani 1 1 d . . . . .
Cl4 Cl 0.60630(9) 0.5230(2) 0.23389(14) 0.0341(5) Uani 1 1 d . . . . .
Cl5 Cl 0.52097(9) 0.3151(3) 0.12165(13) 0.0529(8) Uani 1 1 d . . . . .
Cl6 Cl 0.49729(10) 0.3980(2) 0.32891(15) 0.0454(7) Uani 1 1 d . . . . .
N2 N 0.6905(3) 0.1710(6) 0.1182(4) 0.0243(15) Uiso 1 1 d . . . . .
H2 H 0.6878 0.1846 0.1771 0.029 Uiso 1 1 calc R U . . .
N3 N 0.6485(3) 0.2423(7) -0.0322(4) 0.0307(17) Uiso 1 1 d . . . . .
H3 H 0.6664 0.2402 -0.0841 0.037 Uiso 1 1 calc R U . . .
N4 N 0.6517(3) 0.4417(6) 0.0314(4) 0.0204(14) Uiso 1 1 d . . . . .
N5 N 0.7172(3) 0.4406(6) 0.1609(4) 0.0195(14) Uiso 1 1 d . . . . .
H5 H 0.6874 0.4367 0.1964 0.023 Uiso 1 1 calc R U . . .
N6 N 0.7119(2) 0.3925(6) 0.3398(4) 0.0197(14) Uiso 1 1 d . . . . .
H6 H 0.6825 0.3887 0.2995 0.024 Uiso 1 1 calc R U . . .
N7 N 0.6435(3) 0.4192(6) 0.4457(4) 0.0202(14) Uiso 1 1 d . . . . .
N8 N 0.6237(3) 0.2240(6) 0.5027(4) 0.0209(14) Uiso 1 1 d . . . . .
H8 H 0.6356 0.2099 0.5596 0.025 Uiso 1 1 calc R U . . .
N9 N 0.6950(2) 0.1276(5) 0.3962(4) 0.0168(13) Uiso 1 1 d . . . . .
H9 H 0.6835 0.1263 0.3380 0.020 Uiso 1 1 calc R U . . .
N1A N 0.7451(3) 0.0941(13) 0.2512(6) 0.014(6) Uiso 0.5 1 d G . P A 1
C1A C 0.7722(3) 0.0706(10) 0.3228(5) 0.017(3) Uiso 0.75 1 d G . P A 1
C2A C 0.8235(3) 0.0430(10) 0.3217(5) 0.017(3) Uiso 0.5 1 d G . P A 1
H2A H 0.8420 0.0269 0.3706 0.020 Uiso 0.5 1 calc R U P A 1
C3A C 0.8477(3) 0.0388(11) 0.2491(6) 0.026(4) Uiso 0.5 1 d G . P A 1
H3A H 0.8827 0.0199 0.2483 0.031 Uiso 0.5 1 calc R U P A 1
C4A C 0.8206(5) 0.0623(13) 0.1775(5) 0.021(3) Uiso 0.5 1 d G . P A 1
H4A H 0.8371 0.0594 0.1279 0.025 Uiso 0.5 1 calc R U P A 1
C5A C 0.7693(5) 0.0899(15) 0.1786(5) 0.042(12) Uiso 0.35 1 d G . P A 1
N1B N 0.7424(5) 0.0897(15) 0.2581(7) 0.021(7) Uiso 0.5 1 d G . P A 2
C1B C 0.7672(6) 0.0525(18) 0.3283(6) 0.042(17) Uiso 0.25 1 d G . P A 2
C2B C 0.8129(6) -0.0032(16) 0.3244(6) 0.043(5) Uiso 0.5 1 d G . P A 2
H2B H 0.8299 -0.0286 0.3724 0.051 Uiso 0.5 1 calc R U P A 2
C3B C 0.8338(5) -0.0218(13) 0.2504(8) 0.054(6) Uiso 0.5 1 d G . P A 2
H3B H 0.8651 -0.0599 0.2477 0.064 Uiso 0.5 1 calc R U P A 2
C4B C 0.8090(5) 0.0153(12) 0.1802(6) 0.034(4) Uiso 0.5 1 d G . P A 2
H4B H 0.8233 0.0026 0.1295 0.041 Uiso 0.5 1 calc R U P A 2
C5B C 0.7634(4) 0.0710(10) 0.1840(6) 0.015(3) Uiso 0.65 1 d G . P A 2
C6 C 0.7352(4) 0.1017(8) 0.1066(5) 0.028(2) Uani 1 1 d . . . . .
H6A H 0.7230 0.0299 0.0895 0.034 Uiso 1 1 calc R U . A 1
H6B H 0.7550 0.1317 0.0626 0.034 Uiso 1 1 calc R U . A 1
C7 C 0.6401(3) 0.1260(9) 0.0850(5) 0.030(2) Uani 1 1 d . . . . .
H7 H 0.6127 0.1752 0.1025 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6286(4) 0.0157(10) 0.1183(5) 0.043(3) Uani 1 1 d . . . . .
H8A H 0.6577 -0.0325 0.1093 0.051 Uiso 1 1 calc R U . . .
H8B H 0.6246 0.0212 0.1771 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5806(5) -0.0319(11) 0.0795(6) 0.056(3) Uani 1 1 d . . . . .
H9A H 0.5508 0.0116 0.0936 0.067 Uiso 1 1 calc R U . . .
H9B H 0.5757 -0.1053 0.1004 0.067 Uiso 1 1 calc R U . . .
C10 C 0.5840(5) -0.0358(9) -0.0127(6) 0.041(3) Uani 1 1 d . . . . .
H10A H 0.6126 -0.0826 -0.0270 0.049 Uiso 1 1 calc R U . . .
H10B H 0.5521 -0.0664 -0.0370 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5921(4) 0.0766(9) -0.0464(6) 0.041(3) Uani 1 1 d . . . . .
H11A H 0.5616 0.1209 -0.0374 0.050 Uiso 1 1 calc R U . . .
H11B H 0.5963 0.0719 -0.1051 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6397(4) 0.1311(8) -0.0061(5) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.6698 0.0887 -0.0225 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6022(3) 0.3115(8) -0.0437(5) 0.031(2) Uani 1 1 d . . . . .
H13A H 0.5910 0.3110 -0.1014 0.037 Uiso 1 1 calc R U . . .
H13B H 0.5743 0.2804 -0.0130 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6105(3) 0.4240(8) -0.0176(5) 0.0243(18) Uani 1 1 d . . . . .
C15 C 0.5797(3) 0.5093(9) -0.0394(6) 0.032(2) Uani 1 1 d . . . . .
H15 H 0.5505 0.4985 -0.0744 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5910(4) 0.6099(9) -0.0108(6) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.5699 0.6690 -0.0260 0.044 Uiso 1 1 calc R U . . .
C17 C 0.6334(4) 0.6243(8) 0.0406(6) 0.032(2) Uani 1 1 d . . . . .
H17 H 0.6414 0.6932 0.0619 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6633(3) 0.5394(8) 0.0602(5) 0.0251(19) Uani 1 1 d . . . . .
C19 C 0.7111(4) 0.5440(8) 0.1168(5) 0.030(2) Uani 1 1 d . . . . .
H19A H 0.7416 0.5575 0.0852 0.036 Uiso 1 1 calc R U . . .
H19B H 0.7080 0.6034 0.1557 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7634(3) 0.4445(8) 0.2172(4) 0.0214(17) Uani 1 1 d . . . . .
H20 H 0.7683 0.5196 0.2368 0.026 Uiso 1 1 calc R U . . .
C21 C 0.8106(3) 0.4105(9) 0.1726(5) 0.032(2) Uani 1 1 d . . . . .
H21A H 0.8145 0.4578 0.1255 0.038 Uiso 1 1 calc R U . . .
H21B H 0.8059 0.3364 0.1526 0.038 Uiso 1 1 calc R U . . .
C22 C 0.8590(3) 0.4163(9) 0.2276(5) 0.035(2) Uani 1 1 d . . . . .
H22A H 0.8890 0.3946 0.1972 0.042 Uiso 1 1 calc R U . . .
H22B H 0.8645 0.4908 0.2464 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8538(3) 0.3426(9) 0.2995(5) 0.036(2) Uani 1 1 d . . . . .
H23A H 0.8845 0.3485 0.3361 0.044 Uiso 1 1 calc R U . . .
H23B H 0.8507 0.2675 0.2810 0.044 Uiso 1 1 calc R U . . .
C24 C 0.8061(3) 0.3739(8) 0.3448(4) 0.0230(17) Uani 1 1 d . . . . .
H24A H 0.8022 0.3242 0.3905 0.028 Uiso 1 1 calc R U . . .
H24B H 0.8107 0.4470 0.3670 0.028 Uiso 1 1 calc R U . . .
C25 C 0.7575(3) 0.3707(7) 0.2899(4) 0.0181(15) Uani 1 1 d . . . . .
H25 H 0.7539 0.2960 0.2688 0.022 Uiso 1 1 calc R U . . .
C26 C 0.7089(3) 0.5030(7) 0.3712(5) 0.0222(17) Uani 1 1 d . . . . .
H26A H 0.7058 0.5544 0.3259 0.027 Uiso 1 1 calc R U . . .
H26B H 0.7403 0.5202 0.4039 0.027 Uiso 1 1 calc R U . . .
C27 C 0.6631(3) 0.5117(7) 0.4222(4) 0.0198(17) Uani 1 1 d . . . . .
C28 C 0.6405(3) 0.6072(8) 0.4441(5) 0.028(2) Uani 1 1 d . . . . .
H28 H 0.6545 0.6739 0.4286 0.034 Uiso 1 1 calc R U . . .
C29 C 0.5970(4) 0.6039(7) 0.4891(5) 0.030(2) Uani 1 1 d . . . . .
H29 H 0.5811 0.6687 0.5044 0.036 Uiso 1 1 calc R U . . .
C30 C 0.5768(3) 0.5059(8) 0.5117(5) 0.0260(19) Uani 1 1 d . . . . .
H30 H 0.5469 0.5025 0.5418 0.031 Uiso 1 1 calc R U . . .
C31 C 0.6019(3) 0.4124(7) 0.4887(5) 0.0251(19) Uani 1 1 d . . . . .
C32 C 0.5814(3) 0.3019(8) 0.5031(5) 0.032(2) Uani 1 1 d . . . . .
H32A H 0.5651 0.2996 0.5556 0.039 Uiso 1 1 calc R U . . .
H32B H 0.5554 0.2836 0.4604 0.039 Uiso 1 1 calc R U . . .
C33 C 0.6107(3) 0.1210(7) 0.4642(5) 0.0224(18) Uani 1 1 d . . . . .
H33 H 0.5901 0.1363 0.4135 0.027 Uiso 1 1 calc R U . . .
C34 C 0.5787(4) 0.0479(8) 0.5172(5) 0.028(2) Uani 1 1 d . . . . .
H34A H 0.5984 0.0314 0.5679 0.034 Uiso 1 1 calc R U . . .
H34B H 0.5472 0.0860 0.5313 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5644(4) -0.0561(8) 0.4740(6) 0.035(2) Uani 1 1 d . . . . .
H35A H 0.5458 -0.1027 0.5108 0.041 Uiso 1 1 calc R U . . .
H35B H 0.5412 -0.0399 0.4270 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6106(3) -0.1155(8) 0.4456(6) 0.032(2) Uani 1 1 d . . . . .
H36A H 0.5993 -0.1775 0.4123 0.038 Uiso 1 1 calc R U . . .
H36B H 0.6310 -0.1428 0.4928 0.038 Uiso 1 1 calc R U . . .
C37 C 0.6441(3) -0.0406(7) 0.3956(5) 0.0242(18) Uani 1 1 d . . . . .
H37A H 0.6756 -0.0787 0.3818 0.029 Uiso 1 1 calc R U . . .
H37B H 0.6252 -0.0213 0.3447 0.029 Uiso 1 1 calc R U . . .
C38 C 0.6581(3) 0.0601(7) 0.4416(4) 0.0201(18) Uani 1 1 d . . . . .
H38 H 0.6762 0.0375 0.4930 0.024 Uiso 1 1 calc R U . . .
C39 C 0.7473(3) 0.0827(7) 0.4028(4) 0.0208(17) Uani 1 1 d . . . . .
H39A H 0.7460 0.0116 0.4289 0.025 Uiso 1 1 calc R U . A 1
H39B H 0.7689 0.1298 0.4380 0.025 Uiso 1 1 calc R U . A 1
O1W O 0.6630(13) 0.172(2) 0.6716(12) 0.120(10) Uani 0.5 1 d . . P B 9
O2W O 0.6034(8) 0.2364(17) 0.6927(10) 0.065(5) Uani 0.5 1 d . . P C 10
O3W O 0.5688(13) 0.195(3) 0.735(2) 0.073(10) Uani 0.3 1 d . . P D 11
O4W O 0.5303(6) 0.1157(14) 0.7640(12) 0.094(6) Uani 0.7 1 d . . P E 12
O44W O 0.5051(12) 0.054(3) 0.7298(19) 0.073(11) Uani 0.3 1 d . . P F 13
C40 C 0.4950(14) 0.687(3) 0.7306(16) 0.092(13) Uani 0.6 1 d D . P G 3
H40 H 0.4774 0.6167 0.7383 0.111 Uiso 0.6 1 calc R U P G 3
Cl7 Cl 0.5083(6) 0.7268(13) 0.6325(8) 0.082(5) Uani 0.6 1 d D . P G 3
Cl8 Cl 0.527(3) 0.747(13) 0.815(6) 1.19(10) Uiso 0.6 1 d D . P G 3
Cl9 Cl 0.4636(9) 0.805(2) 0.7569(15) 0.274(13) Uiso 0.6 1 d D . P G 3
C41 C 0.4859(9) 0.699(2) 0.7218(10) 0.014(5) Uiso 0.4 1 d D . P H 4
H41 H 0.4687 0.6273 0.7177 0.017 Uiso 0.4 1 calc R U P H 4
Cl71 Cl 0.5122(5) 0.7232(11) 0.6284(7) 0.027(3) Uani 0.4 1 d D . P H 4
Cl81 Cl 0.5322(3) 0.6902(6) 0.8028(4) 0.0407(15) Uiso 0.4 1 d D . P H 4
Cl91 Cl 0.4389(4) 0.7917(6) 0.7454(4) 0.054(2) Uani 0.4 1 d D . P H 4
O5W O 0.5466(4) 0.6567(10) 0.7815(6) 0.016(2) Uiso 0.5 1 d . . P I 5
O6W O 0.4970(12) 0.753(3) 0.8108(17) 0.028(7) Uiso 0.2 1 d . . P J 5
O8W O 0.5666(6) 0.6152(14) 0.7524(9) 0.011(3) Uiso 0.3 1 d . . P I 5
O7W O 0.6866(6) 0.2214(15) -0.1994(9) 0.035(4) Uiso 0.4 1 d . . P K 6
H1W7 H 0.6610 0.1820 -0.2135 0.052 Uiso 0.4 1 d R U P K 6
H2W7 H 0.6931 0.2660 -0.2352 0.052 Uiso 0.4 1 d R U P K 6
C42 C 0.7812(14) 0.319(4) -0.238(3) 0.099(11) Uiso 0.4 1 d D . P L 8
H42A H 0.8097 0.2758 -0.2164 0.149 Uiso 0.4 1 d R U P L 8
H42B H 0.7825 0.3903 -0.2142 0.149 Uiso 0.4 1 d R U P L 8
H42C H 0.7836 0.3250 -0.2969 0.149 Uiso 0.4 1 d R U P L 8
O42 O 0.7335(10) 0.278(3) -0.2262(16) 0.081(7) Uiso 0.4 1 d D . P L 8
H42 H 0.7350 0.2367 -0.1861 0.122 Uiso 0.4 1 calc R U P L 8
C43 C 0.7959(16) 0.286(4) -0.244(3) 0.099(11) Uiso 0.4 1 d D . P M 7
H43A H 0.8101 0.3289 -0.2870 0.149 Uiso 0.4 1 d R U P M 7
H43B H 0.8220 0.2361 -0.2225 0.149 Uiso 0.4 1 d R U P M 7
H43C H 0.7849 0.3328 -0.2011 0.149 Uiso 0.4 1 d R U P M 7
O43 O 0.7555(9) 0.226(2) -0.2800(14) 0.069(6) Uiso 0.4 1 d D . P M 7
H43 H 0.7292 0.2337 -0.2536 0.103 Uiso 0.4 1 calc R U P M 7


_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 N7 2.068(7) . ?
Zn1 N9 2.080(7) . ?
Zn1 N8 2.196(7) . ?
Zn1 N6 2.213(6) . ?
Zn1 Cl1 2.287(2) . ?
Zn2 N4 2.046(7) . ?
Zn2 Cl21 2.076(15) . ?
Zn2 N2 2.091(7) . ?
Zn2 N3 2.208(8) . ?
Zn2 Cl2 2.305(3) . ?
Zn2 N5 2.306(7) . ?
Zn3 Cl5 2.238(2) . ?
Zn3 Cl6 2.264(2) . ?
Zn3 Cl4 2.265(3) . ?
Zn3 Cl3 2.306(2) . ?
Cl2 Cl21 0.537(14) . ?
N2 C6 1.476(11) . ?
N2 C7 1.518(11) . ?
N2 H2 1.0000 . ?
N3 C12 1.478(13) . ?
N3 C13 1.497(12) . ?
N3 H3 1.0000 . ?
N4 C18 1.341(12) . ?
N4 C14 1.344(11) . ?
N5 C19 1.491(11) . ?
N5 C20 1.499(10) . ?
N5 H5 1.0000 . ?
N6 C26 1.479(11) . ?
N6 C25 1.512(9) . ?
N6 H6 1.0000 . ?
N7 C27 1.331(11) . ?
N7 C31 1.332(10) . ?
N8 C33 1.470(11) . ?
N8 C32 1.476(12) . ?
N8 H8 1.0000 . ?
N9 C39 1.484(10) . ?
N9 C38 1.511(10) . ?
N9 H9 1.0000 . ?
N1A C1A 1.3900 . ?
N1A C5A 1.3900 . ?
C1A C2A 1.3900 . ?
C1A C39 1.514(10) . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6 1.468(11) . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B C2B 1.3900 . ?
C1B C39 1.415(12) . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6 1.504(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.514(12) . ?
C7 C8 1.521(15) . ?
C7 H7 1.0000 . ?
C8 C9 1.510(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.540(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.530(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.547(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 1.0000 . ?
C13 C14 1.484(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.376(13) . ?
C15 C16 1.371(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.350(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.536(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.531(11) . ?
C20 C25 1.534(10) . ?
C20 H20 1.0000 . ?
C21 C22 1.533(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.521(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.538(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.534(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C26 C27 1.505(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.389(13) . ?
C28 C29 1.391(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.403(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.505(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.517(12) . ?
C33 C34 1.544(12) . ?
C33 H33 1.0000 . ?
C34 C35 1.524(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.513(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.551(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.509(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38 1.0000 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 Cl9 1.75(2) . ?
C40 Cl7 1.76(2) . ?
C40 Cl8 1.77(3) . ?
C40 H40 1.0000 . ?
Cl8 Cl9 2.03(12) . ?
C41 Cl91 1.751(19) . ?
C41 Cl71 1.755(18) . ?
C41 Cl81 1.78(2) . ?
C41 H41 1.0000 . ?
O5W O8W 0.896(17) . ?
O7W H1W7 0.8556 . ?
O7W H2W7 0.8394 . ?
C42 O42 1.38(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O42 H42 0.8400 . ?
C43 O43 1.41(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O43 H43 0.8400 . ?

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
N7 Zn1 N9 147.7(3) . . ?
N7 Zn1 N8 77.7(3) . . ?
N9 Zn1 N8 85.1(3) . . ?
N7 Zn1 N6 74.4(3) . . ?
N9 Zn1 N6 108.0(2) . . ?
N8 Zn1 N6 144.9(3) . . ?
N7 Zn1 Cl1 106.42(19) . . ?
N9 Zn1 Cl1 103.50(18) . . ?
N8 Zn1 Cl1 100.57(18) . . ?
N6 Zn1 Cl1 107.31(18) . . ?
N4 Zn2 Cl21 108.6(5) . . ?
N4 Zn2 N2 133.3(3) . . ?
Cl21 Zn2 N2 111.9(5) . . ?
N4 Zn2 N3 78.9(3) . . ?
Cl21 Zn2 N3 84.9(5) . . ?
N2 Zn2 N3 82.4(3) . . ?
N4 Zn2 Cl2 110.3(2) . . ?
Cl21 Zn2 Cl2 12.8(4) . . ?
N2 Zn2 Cl2 114.3(2) . . ?
N3 Zn2 Cl2 97.7(2) . . ?
N4 Zn2 N5 76.2(3) . . ?
Cl21 Zn2 N5 115.2(5) . . ?
N2 Zn2 N5 105.7(3) . . ?
N3 Zn2 N5 151.9(3) . . ?
Cl2 Zn2 N5 102.96(19) . . ?
Cl5 Zn3 Cl6 109.53(10) . . ?
Cl5 Zn3 Cl4 117.77(12) . . ?
Cl6 Zn3 Cl4 108.53(10) . . ?
Cl5 Zn3 Cl3 104.16(10) . . ?
Cl6 Zn3 Cl3 113.58(10) . . ?
Cl4 Zn3 Cl3 103.26(9) . . ?
Cl21 Cl2 Zn2 58.6(17) . . ?
Cl2 Cl21 Zn2 108.7(19) . . ?
C6 N2 C7 114.8(7) . . ?
C6 N2 Zn2 109.9(5) . . ?
C7 N2 Zn2 106.0(5) . . ?
C6 N2 H2 108.6 . . ?
C7 N2 H2 108.6 . . ?
Zn2 N2 H2 108.6 . . ?
C12 N3 C13 116.3(8) . . ?
C12 N3 Zn2 107.1(5) . . ?
C13 N3 Zn2 108.2(6) . . ?
C12 N3 H3 108.3 . . ?
C13 N3 H3 108.3 . . ?
Zn2 N3 H3 108.3 . . ?
C18 N4 C14 121.9(8) . . ?
C18 N4 Zn2 118.7(6) . . ?
C14 N4 Zn2 119.3(6) . . ?
C19 N5 C20 110.1(7) . . ?
C19 N5 Zn2 101.9(5) . . ?
C20 N5 Zn2 127.0(5) . . ?
C19 N5 H5 105.3 . . ?
C20 N5 H5 105.3 . . ?
Zn2 N5 H5 105.3 . . ?
C26 N6 C25 114.7(6) . . ?
C26 N6 Zn1 107.0(4) . . ?
C25 N6 Zn1 122.8(5) . . ?
C26 N6 H6 103.3 . . ?
C25 N6 H6 103.3 . . ?
Zn1 N6 H6 103.3 . . ?
C27 N7 C31 123.2(8) . . ?
C27 N7 Zn1 117.3(5) . . ?
C31 N7 Zn1 118.1(6) . . ?
C33 N8 C32 114.9(7) . . ?
C33 N8 Zn1 104.6(5) . . ?
C32 N8 Zn1 112.0(5) . . ?
C33 N8 H8 108.4 . . ?
C32 N8 H8 108.4 . . ?
Zn1 N8 H8 108.4 . . ?
C39 N9 C38 111.3(6) . . ?
C39 N9 Zn1 114.8(5) . . ?
C38 N9 Zn1 107.4(5) . . ?
C39 N9 H9 107.7 . . ?
C38 N9 H9 107.7 . . ?
Zn1 N9 H9 107.7 . . ?
C1A N1A C5A 120.0 . . ?
N1A C1A C2A 120.0 . . ?
N1A C1A C39 120.5(7) . . ?
C2A C1A C39 119.4(7) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A N1A 120.0 . . ?
C4A C5A C6 124.7(8) . . ?
N1A C5A C6 114.8(8) . . ?
C1B N1B C5B 120.0 . . ?
N1B C1B C2B 120.0 . . ?
N1B C1B C39 118.0(10) . . ?
C2B C1B C39 121.7(9) . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B C6 118.6(8) . . ?
N1B C5B C6 121.2(8) . . ?
C5A C6 N2 114.3(8) . . ?
N2 C6 C5B 113.6(7) . . ?
C5A C6 H6A 108.7 . . ?
N2 C6 H6A 108.7 . . ?
C5A C6 H6B 108.7 . . ?
N2 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C12 C7 N2 108.4(7) . . ?
C12 C7 C8 114.2(8) . . ?
N2 C7 C8 112.8(8) . . ?
C12 C7 H7 107.0 . . ?
N2 C7 H7 107.0 . . ?
C8 C7 H7 107.0 . . ?
C9 C8 C7 112.2(9) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 110.8(9) . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 110.5(9) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 111.6(9) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 C7 109.8(8) . . ?
N3 C12 C11 114.8(8) . . ?
C7 C12 C11 112.6(9) . . ?
N3 C12 H12 106.3 . . ?
C7 C12 H12 106.3 . . ?
C11 C12 H12 106.3 . . ?
C14 C13 N3 113.7(7) . . ?
C14 C13 H13A 108.8 . . ?
N3 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
N3 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N4 C14 C15 118.6(9) . . ?
N4 C14 C13 115.9(7) . . ?
C15 C14 C13 125.4(8) . . ?
C16 C15 C14 120.3(8) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.2(9) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 119.2(9) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
N4 C18 C17 120.7(8) . . ?
N4 C18 C19 114.7(8) . . ?
C17 C18 C19 124.6(9) . . ?
N5 C19 C18 109.5(7) . . ?
N5 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
N5 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
N5 C20 C21 109.8(6) . . ?
N5 C20 C25 111.4(6) . . ?
C21 C20 C25 109.1(7) . . ?
N5 C20 H20 108.8 . . ?
C21 C20 H20 108.8 . . ?
C25 C20 H20 108.8 . . ?
C20 C21 C22 111.4(7) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 109.8(8) . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C22 C23 C24 109.6(8) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C23 111.9(6) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N6 C25 C24 109.0(6) . . ?
N6 C25 C20 115.7(6) . . ?
C24 C25 C20 110.1(6) . . ?
N6 C25 H25 107.2 . . ?
C24 C25 H25 107.2 . . ?
C20 C25 H25 107.2 . . ?
N6 C26 C27 108.8(6) . . ?
N6 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
N6 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
N7 C27 C28 119.7(7) . . ?
N7 C27 C26 115.5(7) . . ?
C28 C27 C26 124.8(8) . . ?
C27 C28 C29 119.0(9) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 120.2(9) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 117.9(8) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
N7 C31 C30 120.0(8) . . ?
N7 C31 C32 116.7(7) . . ?
C30 C31 C32 123.0(7) . . ?
N8 C32 C31 109.4(7) . . ?
N8 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
N8 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
N8 C33 C38 111.8(7) . . ?
N8 C33 C34 113.0(7) . . ?
C38 C33 C34 108.5(7) . . ?
N8 C33 H33 107.8 . . ?
C38 C33 H33 107.8 . . ?
C34 C33 H33 107.8 . . ?
C35 C34 C33 111.3(7) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 112.5(8) . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C37 110.5(8) . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C36 111.2(7) . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 N9 111.0(6) . . ?
C37 C38 C33 111.1(7) . . ?
N9 C38 C33 113.2(7) . . ?
C37 C38 H38 107.1 . . ?
N9 C38 H38 107.1 . . ?
C33 C38 H38 107.1 . . ?
C1B C39 N9 114.3(8) . . ?
N9 C39 C1A 114.0(6) . . ?
N9 C39 H39A 108.8 . . ?
C1A C39 H39A 108.8 . . ?
N9 C39 H39B 108.8 . . ?
C1A C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
Cl9 C40 Cl7 96.1(18) . . ?
Cl9 C40 Cl8 70(5) . . ?
Cl7 C40 Cl8 120(5) . . ?
Cl9 C40 H40 118.7 . . ?
Cl7 C40 H40 118.7 . . ?
Cl8 C40 H40 118.7 . . ?
C40 Cl8 Cl9 55(3) . . ?
C40 Cl9 Cl8 55(2) . . ?
Cl91 C41 Cl71 113.0(13) . . ?
Cl91 C41 Cl81 109.6(12) . . ?
Cl71 C41 Cl81 113.5(14) . . ?
Cl91 C41 H41 106.8 . . ?
Cl71 C41 H41 106.8 . . ?
Cl81 C41 H41 106.8 . . ?
H1W7 O7W H2W7 111.8 . . ?
O42 C42 H42A 115.1 . . ?
O42 C42 H42B 107.3 . . ?
H42A C42 H42B 109.5 . . ?
O42 C42 H42C 106.0 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C42 O42 H42 109.5 . . ?
O43 C43 H43A 106.8 . . ?
O43 C43 H43B 108.6 . . ?
H43A C43 H43B 109.5 . . ?
O43 C43 H43C 112.9 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C43 O43 H43 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 Cl3 1.00 2.62 3.421(7) 136.8 .
N2 H2 N1A 1.00 2.21 2.753(12) 112.4 .
N2 H2 N1B 1.00 2.26 2.831(14) 115.0 .
N3 H3 O7W 1.00 2.02 3.006(17) 166.4 .
N5 H5 Cl4 1.00 2.49 3.361(7) 145.5 .
N5 H5 N6 1.00 2.50 3.043(9) 113.5 .
N6 H6 Cl3 1.00 2.56 3.294(7) 130.3 .
N6 H6 Cl4 1.00 2.79 3.604(7) 138.6 .
N8 H8 O1W 1.00 2.02 3.02(2) 175.5 .
N8 H8 O2W 1.00 2.43 3.231(18) 137.1 .
N9 H9 Cl3 1.00 2.49 3.180(7) 125.9 .
N9 H9 N1A 1.00 2.25 2.827(12) 115.4 .
N9 H9 N1B 1.00 2.13 2.701(12) 114.2 .
C6 H6A Cl2 0.99 2.83 3.758(10) 156.5 4_645
C6 H6B Cl2 0.99 2.80 3.618(10) 140.2 .
C6 H6B Cl21 0.99 2.66 3.455(18) 137.5 .
C7 H7 Cl3 1.00 2.96 3.531(9) 117.5 .
C13 H13A Cl5 0.99 2.94 3.426(9) 111.1 2_655
C13 H13B Cl5 0.99 2.73 3.552(9) 141.2 .
C17 H17 Cl2 0.95 2.96 3.587(10) 125.0 4_655
C21 H21B Cl2 0.99 2.89 3.406(10) 113.0 .
C24 H24A Cl1 0.99 2.90 3.742(7) 143.1 .
C25 H25 N1A 1.00 2.55 3.527(19) 166.1 .
C25 H25 N1B 1.00 2.60 3.57(2) 163.3 .
C26 H26A O43 0.99 2.50 3.32(3) 140.0 4_655
C28 H28 Cl1 0.95 2.97 3.718(10) 137.2 4_656
C30 H30 Cl6 0.95 2.81 3.615(8) 143.3 2_656
C32 H32A Cl6 0.99 2.86 3.744(8) 149.7 2_656
C32 H32A O2W 0.99 2.57 3.283(19) 128.6 .
C32 H32B Cl6 0.99 2.97 3.759(10) 136.9 .
C33 H33 Cl3 1.00 2.79 3.520(8) 130.7 .
C37 H37A Cl1 0.99 2.80 3.591(9) 137.4 4_646
C39 H39A Cl1 0.99 2.76 3.720(9) 164.3 4_646
C39 H39B Cl1 0.99 2.72 3.489(9) 134.4 .
C40 H40 Cl4 1.00 2.55 3.42(4) 146.3 2_656
C41 H41 Cl4 1.00 2.52 3.37(3) 142.6 2_656
O7W H1W7 O2W 0.86 2.23 2.77(2) 120.9 1_554
O7W H1W7 O3W 0.86 2.53 3.25(4) 141.3 1_554
C42 H42C Cl1 0.98 2.86 3.77(5) 155.0 1_554
O42 H42 Cl21 0.84 2.82 3.36(3) 123.6 .

_refine_diff_density_max         0.989
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.126

_shelxl_version_number           2013-2

