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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_1
#TrackingRef 'CIFs.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H60 Cl2 Cu4 N16 O12, 2 (Cl O4)'
_chemical_formula_sum            'C76 H60 Cl4 Cu4 N16 O20'
_chemical_formula_weight         1913.36

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   18.273(4)
_cell_length_b                   43.561(9)
_cell_length_c                   22.573(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.17(3)
_cell_angle_gamma                90.00
_cell_volume                     17495(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    303280
_cell_measurement_theta_min      1.04
_cell_measurement_theta_max      28.61

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7776
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron MX1'
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            303280
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         28.61
_reflns_number_total             40546
_reflns_number_gt                33419
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Solvent accessible voids treated with SQUEEZE routine.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.073 0.149 0.816 530 98 ' '
2 0.074 0.351 0.316 530 98 ' '
3 -0.074 0.649 0.684 530 99 ' '
4 -0.074 0.851 0.183 530 99 ' '
5 0.197 -0.034 0.966 70 10 ' '
6 0.197 0.534 0.466 70 11 ' '
7 0.388 0.009 0.402 53 9 ' '
8 0.388 0.491 0.902 53 9 ' '
9 0.612 -0.009 0.598 53 7 ' '
10 0.612 0.509 0.098 53 7 ' '
11 0.803 0.033 1.034 70 13 ' '
12 0.803 0.466 0.534 70 12 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1128P)²+37.6854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         40546
_refine_ls_number_parameters     2314
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2143
_refine_ls_wR_factor_gt          0.2061
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.345
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.01891(3) 0.590470(12) 0.05363(2) 0.042 Uani 1 1 d . . .
Cu2 Cu 0.16184(3) 0.538370(12) 0.12538(2) 0.044 Uani 1 1 d . . .
Cu3 Cu 0.23460(3) 0.697240(11) 0.38638(2) 0.038 Uani 1 1 d . . .
Cu4 Cu 0.10386(3) 0.652960(11) 0.44227(2) 0.038 Uani 1 1 d . . .
Cu5 Cu 0.58697(3) 0.556390(12) 0.39627(2) 0.044 Uani 1 1 d . . .
Cu6 Cu 0.71231(3) 0.527410(13) 0.31434(3) 0.047 Uani 1 1 d . . .
Cu7 Cu 0.52830(4) 0.689840(14) 0.08872(2) 0.049 Uani 1 1 d . . .
Cu8 Cu 0.68135(3) 0.724280(12) 0.19879(2) 0.045 Uani 1 1 d . . .
Cl1 Cl 0.07895(7) 0.54275(2) 0.01726(5) 0.047 Uani 1 1 d . . .
Cl2 Cl 0.18756(7) 0.69712(2) 0.48370(4) 0.045 Uani 1 1 d . . .
Cl3 Cl 0.65663(8) 0.50594(3) 0.39750(6) 0.056 Uani 1 1 d . . .
Cl4 Cl 0.59692(8) 0.74167(3) 0.10149(5) 0.056 Uani 1 1 d . . .
Cl5 Cl -0.29376(13) 0.75497(5) -0.06086(9) 0.073 Uani 0.75 1 d P . .
Cl7 Cl 0.4378(3) 0.83168(7) 0.16293(12) 0.114 Uani 0.50 1 d PD . .
Cl6 Cl 1.04263(12) 0.78374(4) 0.51721(9) 0.067 Uani 0.75 1 d P . .
Cl8A Cl 0.88179(14) 0.54333(6) 0.69734(9) 0.075 Uani 0.70 1 d PD A 1
Cl9A Cl 0.5389(2) 0.57765(10) -0.04959(16) 0.110 Uani 0.60 1 d PD B 1
O1 O -0.1815(2) 0.64521(10) -0.02792(17) 0.073 Uani 1 1 d D . .
O2 O 0.14540(19) 0.68648(7) 0.32466(13) 0.045 Uani 1 1 d . E .
O3 O 0.04995(17) 0.67290(7) 0.36608(13) 0.043 Uani 1 1 d . E .
O4 O 0.3527(2) 0.47836(8) 0.20834(16) 0.056 Uani 1 1 d . . .
O5 O 0.26963(17) 0.65396(6) 0.39308(13) 0.042 Uani 1 1 d . . .
O6 O 0.16353(18) 0.62889(7) 0.39773(13) 0.043 Uani 1 1 d . . .
O7 O 0.36316(18) 0.76367(6) 0.30324(14) 0.043 Uani 1 1 d . . .
O8 O 0.1155(2) 0.61192(7) 0.07782(13) 0.049 Uani 1 1 d . . .
O9 O 0.1917(2) 0.58114(7) 0.14472(14) 0.048 Uani 1 1 d . . .
O10 O -0.01905(19) 0.58637(8) 0.53117(14) 0.049 Uani 1 1 d . . .
O11 O 0.01524(19) 0.58312(7) 0.13916(13) 0.047 Uani 1 1 d . . .
O12 O 0.0811(2) 0.54023(7) 0.17052(14) 0.048 Uani 1 1 d . . .
O13 O 0.4730(2) 0.60016(9) 0.52877(14) 0.055 Uani 1 1 d . . .
O14 O 0.5226(2) 0.68174(7) 0.17328(13) 0.049 Uani 1 1 d . . .
O15 O 0.59800(19) 0.71450(7) 0.23696(14) 0.049 Uani 1 1 d . . .
O16 O 0.8366(2) 0.48182(9) 0.1928(2) 0.069 Uani 1 1 d . . .
O17 O 0.6207(2) 0.66571(8) 0.09691(14) 0.051 Uani 1 1 d . . .
O18 O 0.70005(19) 0.68084(7) 0.18391(14) 0.047 Uani 1 1 d . . .
O19 O 0.3232(2) 0.65399(9) -0.03540(16) 0.061 Uani 1 1 d . . .
O20 O 0.53159(18) 0.55364(7) 0.31069(13) 0.045 Uani 1 1 d . . .
O21 O 0.62843(19) 0.55036(8) 0.26416(14) 0.049 Uani 1 1 d . . .
O22 O 0.8895(2) 0.76175(8) 0.31528(16) 0.059 Uani 1 1 d . . .
O23 O 0.65352(19) 0.58789(7) 0.37613(14) 0.046 Uani 1 1 d . . .
O24 O 0.75642(19) 0.56519(7) 0.35690(15) 0.048 Uani 1 1 d . . .
O25 O -0.3534(6) 0.7666(3) -0.0407(5) 0.156 Uani 0.75 1 d P . .
O26 O -0.3176(6) 0.7521(2) -0.1235(4) 0.126 Uani 0.75 1 d P . .
O27 O -0.2769(5) 0.72653(19) -0.0345(3) 0.106 Uani 0.75 1 d P . .
O28 O -0.2305(6) 0.7749(2) -0.0448(5) 0.145 Uani 0.75 1 d P . .
O35 O 0.3752(4) 0.83420(14) 0.1170(3) 0.066 Uani 0.50 1 d PD . .
O34 O 0.4953(4) 0.8475(2) 0.1480(4) 0.342 Uani 0.50 1 d PD . .
O36 O 0.4573(4) 0.80157(13) 0.1715(4) 0.105 Uani 0.50 1 d PD . .
O29 O 0.9700(6) 0.7841(3) 0.5216(5) 0.152 Uani 0.75 1 d P . .
O32 O 1.0516(7) 0.76468(18) 0.4770(5) 0.140 Uani 0.75 1 d P . .
O31 O 1.0834(7) 0.7749(3) 0.5742(5) 0.177 Uani 0.75 1 d P . .
O30 O 1.0564(7) 0.81291(18) 0.5033(4) 0.136 Uani 0.75 1 d P . .
O37A O 0.9438(4) 0.53813(18) 0.7454(3) 0.064 Uani 0.50 1 d PD A 1
O37B O 0.9284(7) 0.5770(4) 0.6539(5) 0.172 Uani 0.50 1 d PD C 2
O38B O 0.8409(5) 0.5723(4) 0.7103(4) 0.126 Uani 0.50 1 d PD C 2
O39A O 0.9045(5) 0.5435(4) 0.6427(3) 0.207 Uani 0.50 1 d PD A 1
O42A O 0.4722(7) 0.5655(4) -0.0434(8) 0.319 Uani 0.60 1 d PD B 1
O43A O 0.5423(11) 0.5760(4) -0.1078(4) 0.350 Uani 0.60 1 d PD B 1
Cl9B Cl 0.5845(4) 0.60062(11) -0.1209(5) 0.236 Uani 0.40 1 d PD D 2
O41A O 0.5943(8) 0.5619(3) -0.0144(7) 0.339 Uani 0.60 1 d PD B 1
O44A O 0.5406(9) 0.6072(2) -0.0316(5) 0.209 Uani 0.60 1 d PD B 1
O40A O 0.8290(6) 0.5200(2) 0.6956(7) 0.179 Uani 0.50 1 d PD A 1
N1 N -0.0864(2) 0.57465(8) 0.02570(15) 0.042 Uani 1 1 d . E .
N2 N 0.0013(2) 0.61485(8) -0.02520(16) 0.045 Uani 1 1 d . E .
N3 N -0.0746(2) 0.63546(8) 0.05812(15) 0.043 Uani 1 1 d . . .
N4 N -0.1027(2) 0.65451(10) 0.08606(17) 0.052 Uani 1 1 d . E .
N5 N 0.1570(2) 0.49276(8) 0.13430(16) 0.046 Uani 1 1 d . . .
N6 N 0.2583(2) 0.53136(9) 0.09595(18) 0.050 Uani 1 1 d . . .
N7 N 0.2685(2) 0.52135(8) 0.21737(17) 0.047 Uani 1 1 d . . .
N8 N 0.3168(2) 0.52819(8) 0.26232(17) 0.045 Uani 1 1 d . . .
N9 N 0.2108(2) 0.74239(8) 0.36897(16) 0.042 Uani 1 1 d . . .
N10 N 0.3401(2) 0.71065(8) 0.42260(15) 0.040 Uani 1 1 d . . .
N11 N 0.2968(2) 0.71423(8) 0.29933(15) 0.039 Uani 1 1 d . . .
N12 N 0.2955(2) 0.71532(8) 0.24435(15) 0.042 Uani 1 1 d . . .
N13 N 0.1458(2) 0.62663(9) 0.51666(17) 0.045 Uani 1 1 d . . .
N14 N 0.0183(2) 0.66337(8) 0.48096(16) 0.044 Uani 1 1 d . . .
N15 N 0.0175(2) 0.60496(8) 0.43906(15) 0.040 Uani 1 1 d . . .
N16 N 0.0081(2) 0.57846(8) 0.42088(15) 0.042 Uani 1 1 d . . .
N17 N 0.4975(2) 0.53932(9) 0.42305(17) 0.047 Uani 1 1 d . . .
N18 N 0.6306(2) 0.56605(10) 0.48552(18) 0.051 Uani 1 1 d . . .
N19 N 0.5087(2) 0.60151(9) 0.42928(16) 0.046 Uani 1 1 d . . .
N20 N 0.5108(2) 0.62987(9) 0.43538(16) 0.047 Uani 1 1 d . . .
N21 N 0.6792(3) 0.49061(11) 0.2599(2) 0.067 Uani 1 1 d . . .
N22 N 0.8128(2) 0.50667(9) 0.3420(2) 0.054 Uani 1 1 d . . .
N23 N 0.7813(2) 0.52853(10) 0.2259(2) 0.056 Uani 1 1 d . . .
N24 N 0.7763(3) 0.53791(10) 0.1735(2) 0.058 Uani 1 1 d . . .
N25 N 0.4237(3) 0.70831(9) 0.07160(18) 0.052 Uani 1 1 d . . .
N26 N 0.5132(3) 0.68454(9) -0.00228(17) 0.052 Uani 1 1 d . . .
N27 N 0.4302(2) 0.64683(10) 0.05228(17) 0.052 Uani 1 1 d . . .
N28 N 0.3934(2) 0.62508(9) 0.06539(16) 0.048 Uani 1 1 d . . .
N29 N 0.6910(2) 0.76463(9) 0.24339(17) 0.049 Uani 1 1 d . . .
N30 N 0.7763(2) 0.73523(9) 0.17321(18) 0.049 Uani 1 1 d . . .
N31 N 0.7924(2) 0.72137(9) 0.29369(17) 0.047 Uani 1 1 d . . .
N32 N 0.8374(2) 0.70591(8) 0.33151(18) 0.048 Uani 1 1 d . . .
C1 C -0.1204(3) 0.62775(10) -0.00449(19) 0.047 Uani 1 1 d . E .
C2 C -0.1427(3) 0.59378(10) -0.00004(18) 0.045 Uani 1 1 d . . .
C3 C -0.2150(3) 0.58384(12) -0.0229(2) 0.055 Uani 1 1 d . E .
H3 H -0.2538 0.5977 -0.0410 0.066 Uiso 1 1 calc R . .
C4 C -0.2294(3) 0.55229(13) -0.0183(2) 0.060 Uani 1 1 d . . .
H4 H -0.2786 0.5444 -0.0334 0.073 Uiso 1 1 calc R E .
C5 C -0.1716(3) 0.53289(12) 0.0083(2) 0.056 Uani 1 1 d . E .
H5 H -0.1804 0.5116 0.0119 0.067 Uiso 1 1 calc R . .
C6 C -0.1018(3) 0.54484(11) 0.02931(19) 0.050 Uani 1 1 d . . .
H6 H -0.0621 0.5314 0.0474 0.060 Uiso 1 1 calc R E .
C7 C -0.0646(3) 0.62961(10) -0.04491(18) 0.047 Uani 1 1 d . . .
C8 C -0.0806(4) 0.64557(12) -0.0999(2) 0.062 Uani 1 1 d . E .
H8 H -0.1275 0.6556 -0.1139 0.074 Uiso 1 1 calc R . .
C9 C -0.0255(4) 0.64636(13) -0.1336(2) 0.070 Uani 1 1 d . . .
H9 H -0.0345 0.6571 -0.1713 0.084 Uiso 1 1 calc R E .
C10 C 0.0411(4) 0.63180(14) -0.1126(2) 0.068 Uani 1 1 d . E .
H10 H 0.0788 0.6324 -0.1354 0.082 Uiso 1 1 calc R . .
C11 C 0.0537(3) 0.61613(12) -0.0579(2) 0.056 Uani 1 1 d . . .
H11 H 0.1004 0.6061 -0.0433 0.067 Uiso 1 1 calc R E .
C13 C -0.0555(3) 0.66179(10) 0.14437(18) 0.044 Uani 1 1 d . . .
C14 C 0.0219(3) 0.66121(10) 0.15351(19) 0.046 Uani 1 1 d . E .
H14 H 0.0450 0.6561 0.1211 0.055 Uiso 1 1 calc R . .
C15 C 0.0655(3) 0.66819(10) 0.21115(18) 0.043 Uani 1 1 d . . .
H15 H 0.1188 0.6688 0.2180 0.051 Uiso 1 1 calc R E .
C16 C 0.0299(2) 0.67435(8) 0.25894(16) 0.035 Uani 1 1 d . E .
C17 C -0.0465(3) 0.67576(10) 0.2481(2) 0.045 Uani 1 1 d . . .
H17 H -0.0698 0.6809 0.2803 0.054 Uiso 1 1 calc R E .
C18 C -0.0907(3) 0.66972(11) 0.1905(2) 0.048 Uani 1 1 d . E .
H18 H -0.1440 0.6710 0.1829 0.058 Uiso 1 1 calc R . .
C19 C 0.0788(2) 0.67843(9) 0.32160(17) 0.036 Uani 1 1 d . . .
C20 C 0.2895(3) 0.49576(10) 0.1802(2) 0.050 Uani 1 1 d . . .
C21 C 0.2185(3) 0.47676(10) 0.15993(19) 0.047 Uani 1 1 d . . .
C22 C 0.2172(4) 0.44528(11) 0.1660(2) 0.058 Uani 1 1 d . . .
H22 H 0.2618 0.4341 0.1828 0.070 Uiso 1 1 calc R . .
C23 C 0.1485(4) 0.43034(12) 0.1466(2) 0.067 Uani 1 1 d . . .
H23 H 0.1454 0.4087 0.1513 0.080 Uiso 1 1 calc R . .
C24 C 0.0863(4) 0.44649(12) 0.1214(2) 0.059 Uani 1 1 d . . .
H24 H 0.0392 0.4365 0.1085 0.071 Uiso 1 1 calc R . .
C25 C 0.0922(3) 0.47780(12) 0.1145(2) 0.053 Uani 1 1 d . . .
H25 H 0.0488 0.4891 0.0952 0.063 Uiso 1 1 calc R . .
C26 C 0.3090(3) 0.51113(11) 0.1247(2) 0.053 Uani 1 1 d . . .
C27 C 0.3738(4) 0.50469(16) 0.1060(3) 0.077 Uani 1 1 d . . .
H27 H 0.4089 0.4901 0.1271 0.093 Uiso 1 1 calc R . .
C28 C 0.3865(5) 0.5199(2) 0.0561(4) 0.098 Uani 1 1 d . . .
H28 H 0.4307 0.5160 0.0419 0.117 Uiso 1 1 calc R . .
C29 C 0.3345(5) 0.54095(17) 0.0267(3) 0.085 Uani 1 1 d . . .
H29 H 0.3428 0.5518 -0.0077 0.102 Uiso 1 1 calc R . .
C30 C 0.2708(4) 0.54608(12) 0.0475(3) 0.062 Uani 1 1 d . . .
H30 H 0.2347 0.5605 0.0269 0.075 Uiso 1 1 calc R . .
C31 C 0.3516(4) 0.46465(13) 0.2674(2) 0.068 Uani 1 1 d . . .
H31A H 0.3000 0.4646 0.2731 0.103 Uiso 1 1 calc R . .
H31B H 0.3837 0.4767 0.2999 0.103 Uiso 1 1 calc R . .
H31C H 0.3703 0.4435 0.2687 0.103 Uiso 1 1 calc R . .
C32 C 0.2931(2) 0.55302(9) 0.29554(18) 0.039 Uani 1 1 d . . .
C33 C 0.2187(3) 0.55669(10) 0.2976(2) 0.044 Uani 1 1 d . . .
H33 H 0.1819 0.5424 0.2778 0.053 Uiso 1 1 calc R . .
C34 C 0.1981(3) 0.58149(10) 0.32910(19) 0.042 Uani 1 1 d . . .
H34 H 0.1475 0.5837 0.3323 0.050 Uiso 1 1 calc R . .
C35 C 0.2520(2) 0.60320(8) 0.35604(16) 0.035 Uani 1 1 d . . .
C36 C 0.3269(2) 0.59871(9) 0.35444(17) 0.040 Uani 1 1 d . . .
H36 H 0.3635 0.6134 0.3727 0.047 Uiso 1 1 calc R . .
C37 C 0.3487(3) 0.57305(9) 0.32660(18) 0.041 Uani 1 1 d . . .
H37 H 0.4003 0.5691 0.3285 0.049 Uiso 1 1 calc R . .
C38 C 0.2267(2) 0.63089(8) 0.38510(16) 0.035 Uani 1 1 d . . .
C39 C 0.3256(2) 0.74310(9) 0.33307(18) 0.039 Uani 1 1 d . . .
C40 C 0.2568(3) 0.75971(9) 0.34438(18) 0.042 Uani 1 1 d . . .
C41 C 0.2435(3) 0.79072(11) 0.3304(2) 0.051 Uani 1 1 d . . .
H41 H 0.2767 0.8025 0.3127 0.061 Uiso 1 1 calc R . .
C42 C 0.1802(4) 0.80358(12) 0.3434(3) 0.064 Uani 1 1 d . . .
H42 H 0.1689 0.8246 0.3342 0.077 Uiso 1 1 calc R . .
C43 C 0.1323(3) 0.78600(13) 0.3699(3) 0.063 Uani 1 1 d . . .
H43 H 0.0891 0.7949 0.3798 0.075 Uiso 1 1 calc R . .
C44 C 0.1490(3) 0.75538(11) 0.3815(2) 0.053 Uani 1 1 d . . .
H44 H 0.1162 0.7431 0.3987 0.063 Uiso 1 1 calc R . .
C45 C 0.4249(3) 0.75203(11) 0.2794(2) 0.050 Uani 1 1 d . . .
H45A H 0.4425 0.7326 0.2994 0.075 Uiso 1 1 calc R . .
H45B H 0.4661 0.7670 0.2871 0.075 Uiso 1 1 calc R . .
H45C H 0.4078 0.7487 0.2355 0.075 Uiso 1 1 calc R . .
C46 C 0.3732(3) 0.73197(9) 0.39409(18) 0.041 Uani 1 1 d . . .
C47 C 0.4433(3) 0.74350(11) 0.4199(2) 0.048 Uani 1 1 d . . .
H47 H 0.4649 0.7590 0.3998 0.057 Uiso 1 1 calc R . .
C48 C 0.4817(3) 0.73230(12) 0.4751(2) 0.054 Uani 1 1 d . . .
H48 H 0.5307 0.7396 0.4930 0.065 Uiso 1 1 calc R . .
C49 C 0.4484(3) 0.71045(12) 0.5044(2) 0.052 Uani 1 1 d . . .
H49 H 0.4740 0.7026 0.5428 0.062 Uiso 1 1 calc R . .
C50 C 0.3775(3) 0.70009(10) 0.47698(19) 0.047 Uani 1 1 d . . .
H50 H 0.3544 0.6851 0.4972 0.056 Uiso 1 1 calc R . .
C51 C 0.2695(3) 0.68692(9) 0.21366(18) 0.040 Uani 1 1 d . . .
C52 C 0.2833(3) 0.65853(10) 0.24327(19) 0.043 Uani 1 1 d . . .
H52 H 0.3118 0.6572 0.2841 0.051 Uiso 1 1 calc R . .
C53 C 0.2541(2) 0.63214(9) 0.21114(18) 0.040 Uani 1 1 d . . .
H53 H 0.2639 0.6125 0.2296 0.048 Uiso 1 1 calc R . .
C54 C 0.2102(2) 0.63471(9) 0.15149(17) 0.039 Uani 1 1 d . . .
C55 C 0.2005(3) 0.66307(10) 0.12300(19) 0.048 Uani 1 1 d . . .
H55 H 0.1726 0.6646 0.0821 0.057 Uiso 1 1 calc R . .
C56 C 0.2314(3) 0.68932(10) 0.15389(19) 0.048 Uani 1 1 d . . .
H56 H 0.2263 0.7087 0.1339 0.058 Uiso 1 1 calc R . .
C57 C 0.1701(3) 0.60695(9) 0.12136(18) 0.041 Uani 1 1 d . . .
C58 C 0.0176(3) 0.60908(10) 0.50530(18) 0.043 Uani 1 1 d . . .
C59 C 0.0987(3) 0.60853(10) 0.53930(19) 0.047 Uani 1 1 d . . .
C60 C 0.1231(3) 0.59133(13) 0.5908(2) 0.063 Uani 1 1 d . . .
H60 H 0.0890 0.5791 0.6067 0.075 Uiso 1 1 calc R . .
C61 C 0.1994(4) 0.59220(16) 0.6194(3) 0.075 Uani 1 1 d . . .
H61 H 0.2180 0.5804 0.6550 0.090 Uiso 1 1 calc R . .
C62 C 0.2470(4) 0.61023(15) 0.5958(3) 0.068 Uani 1 1 d . . .
H62 H 0.2991 0.6110 0.6147 0.082 Uiso 1 1 calc R . .
C63 C 0.2185(3) 0.62735(12) 0.5442(2) 0.054 Uani 1 1 d . . .
H63 H 0.2516 0.6400 0.5279 0.064 Uiso 1 1 calc R . .
C64 C -0.0123(3) 0.64156(11) 0.5100(2) 0.049 Uani 1 1 d . . .
C65 C -0.0646(4) 0.64899(13) 0.5440(3) 0.063 Uani 1 1 d . . .
H65 H -0.0835 0.6335 0.5663 0.076 Uiso 1 1 calc R . .
C66 C -0.0892(4) 0.67920(16) 0.5451(3) 0.077 Uani 1 1 d . . .
H66 H -0.1261 0.6846 0.5668 0.092 Uiso 1 1 calc R . .
C67 C -0.0587(4) 0.70113(14) 0.5139(3) 0.071 Uani 1 1 d . . .
H67 H -0.0744 0.7219 0.5138 0.085 Uiso 1 1 calc R . .
C68 C -0.0051(3) 0.69259(11) 0.4828(2) 0.052 Uani 1 1 d . . .
H68 H 0.0161 0.7079 0.4619 0.062 Uiso 1 1 calc R . .
C69 C -0.0951(3) 0.57921(13) 0.5022(2) 0.058 Uani 1 1 d . . .
H69A H -0.1228 0.5982 0.4893 0.087 Uiso 1 1 calc R . .
H69B H -0.1188 0.5682 0.5308 0.087 Uiso 1 1 calc R . .
H69C H -0.0960 0.5663 0.4665 0.087 Uiso 1 1 calc R . .
C70 C 0.0087(2) 0.57490(9) 0.35735(17) 0.038 Uani 1 1 d . . .
C71 C -0.0076(2) 0.59904(9) 0.31585(18) 0.041 Uani 1 1 d . . .
H71 H -0.0221 0.6185 0.3282 0.049 Uiso 1 1 calc R . .
C72 C -0.0023(2) 0.59413(9) 0.25616(18) 0.040 Uani 1 1 d . . .
H72 H -0.0154 0.6101 0.2269 0.049 Uiso 1 1 calc R . .
C73 C 0.0226(2) 0.56565(9) 0.23884(17) 0.038 Uani 1 1 d . . .
C74 C 0.0356(3) 0.54175(9) 0.28107(19) 0.042 Uani 1 1 d . . .
H74 H 0.0505 0.5222 0.2692 0.050 Uiso 1 1 calc R . .
C75 C 0.0273(3) 0.54600(10) 0.33941(19) 0.042 Uani 1 1 d . . .
H75 H 0.0342 0.5293 0.3673 0.050 Uiso 1 1 calc R . .
C76 C 0.0409(3) 0.56248(9) 0.17738(17) 0.041 Uani 1 1 d . . .
C77 C 0.5069(3) 0.58464(11) 0.48726(19) 0.049 Uani 1 1 d . . .
C78 C 0.4700(3) 0.55381(11) 0.4666(2) 0.049 Uani 1 1 d . . .
C79 C 0.4158(3) 0.54083(13) 0.4917(2) 0.057 Uani 1 1 d . . .
H79 H 0.3995 0.5507 0.5240 0.068 Uiso 1 1 calc R . .
C80 C 0.3858(3) 0.51314(13) 0.4690(2) 0.060 Uani 1 1 d . . .
H80 H 0.3474 0.5039 0.4850 0.072 Uiso 1 1 calc R . .
C81 C 0.4111(3) 0.49875(13) 0.4229(2) 0.061 Uani 1 1 d . . .
H81 H 0.3896 0.4799 0.4061 0.073 Uiso 1 1 calc R . .
C82 C 0.4681(3) 0.51238(11) 0.4020(2) 0.052 Uani 1 1 d . . .
H82 H 0.4873 0.5022 0.3715 0.062 Uiso 1 1 calc R . .
C83 C 0.5885(3) 0.57952(11) 0.5191(2) 0.050 Uani 1 1 d . . .
C84 C 0.6163(3) 0.58781(14) 0.5786(2) 0.062 Uani 1 1 d . . .
H84 H 0.5851 0.5973 0.6017 0.074 Uiso 1 1 calc R . .
C85 C 0.6919(4) 0.58189(16) 0.6041(3) 0.071 Uani 1 1 d . . .
H85 H 0.7128 0.5871 0.6454 0.085 Uiso 1 1 calc R . .
C86 C 0.7361(3) 0.56854(16) 0.5696(3) 0.067 Uani 1 1 d . . .
H86 H 0.7880 0.5648 0.5861 0.081 Uiso 1 1 calc R . .
C87 C 0.7031(3) 0.56067(13) 0.5105(2) 0.055 Uani 1 1 d . . .
H87 H 0.7330 0.5510 0.4865 0.067 Uiso 1 1 calc R . .
C88 C 0.4009(3) 0.61325(15) 0.5076(2) 0.061 Uani 1 1 d . . .
H88A H 0.4045 0.6306 0.4808 0.092 Uiso 1 1 calc R . .
H88B H 0.3817 0.6204 0.5423 0.092 Uiso 1 1 calc R . .
H88C H 0.3667 0.5978 0.4849 0.092 Uiso 1 1 calc R . .
C89 C 0.5128(3) 0.64591(11) 0.38027(19) 0.045 Uani 1 1 d . . .
C90 C 0.4913(3) 0.63200(10) 0.32163(19) 0.043 Uani 1 1 d . . .
H90 H 0.4721 0.6117 0.3173 0.052 Uiso 1 1 calc R . .
C91 C 0.4988(3) 0.64851(10) 0.27172(19) 0.043 Uani 1 1 d . . .
H91 H 0.4819 0.6400 0.2322 0.051 Uiso 1 1 calc R . .
C92 C 0.5310(3) 0.67769(10) 0.27867(19) 0.042 Uani 1 1 d . . .
C93 C 0.5502(3) 0.69117(10) 0.3362(2) 0.045 Uani 1 1 d . . .
H93 H 0.5707 0.7113 0.3409 0.054 Uiso 1 1 calc R . .
C94 C 0.5393(3) 0.67518(10) 0.3865(2) 0.048 Uani 1 1 d . . .
H94 H 0.5503 0.6847 0.4254 0.058 Uiso 1 1 calc R . .
C95 C 0.5513(3) 0.69259(10) 0.22482(19) 0.045 Uani 1 1 d . . .
C96 C 0.8009(3) 0.49507(12) 0.2355(3) 0.059 Uani 1 1 d . . .
C97 C 0.8451(3) 0.49311(10) 0.3008(3) 0.055 Uani 1 1 d . . .
C98 C 0.9126(3) 0.47747(12) 0.3188(3) 0.064 Uani 1 1 d . . .
H98 H 0.9345 0.4672 0.2899 0.077 Uiso 1 1 calc R . .
C99 C 0.9475(4) 0.47719(13) 0.3805(3) 0.074 Uani 1 1 d . . .
H99 H 0.9948 0.4673 0.3939 0.088 Uiso 1 1 calc R . .
C100 C 0.9145(3) 0.49099(13) 0.4219(3) 0.069 Uani 1 1 d . . .
H100 H 0.9376 0.4905 0.4641 0.083 Uiso 1 1 calc R . .
C101 C 0.8463(3) 0.50577(12) 0.4009(3) 0.060 Uani 1 1 d . . .
H101 H 0.8228 0.5155 0.4294 0.072 Uiso 1 1 calc R . .
C102 C 0.7254(4) 0.47860(15) 0.2277(3) 0.074 Uani 1 1 d . . .
C103 C 0.7042(6) 0.4538(3) 0.1894(7) 0.159 Uani 1 1 d . . .
H103 H 0.7373 0.4454 0.1666 0.191 Uiso 1 1 calc R . .
C104 C 0.6337(7) 0.4416(3) 0.1852(8) 0.198 Uani 1 1 d . . .
H104 H 0.6178 0.4245 0.1593 0.238 Uiso 1 1 calc R . .
C105 C 0.5867(6) 0.4537(3) 0.2176(7) 0.187 Uani 1 1 d . . .
H105 H 0.5383 0.4452 0.2152 0.224 Uiso 1 1 calc R . .
C106 C 0.6107(4) 0.4785(2) 0.2538(5) 0.106 Uani 1 1 d . . .
H106 H 0.5774 0.4876 0.2755 0.127 Uiso 1 1 calc R . .
C107 C 0.9016(3) 0.49714(14) 0.1819(3) 0.070 Uani 1 1 d . . .
H10A H 0.8877 0.5089 0.1440 0.105 Uiso 1 1 calc R . .
H10B H 0.9399 0.4819 0.1784 0.105 Uiso 1 1 calc R . .
H10C H 0.9217 0.5111 0.2157 0.105 Uiso 1 1 calc R . .
C108 C 0.7575(3) 0.57027(11) 0.1670(2) 0.051 Uani 1 1 d . . .
C109 C 0.7775(3) 0.59116(11) 0.2141(2) 0.051 Uani 1 1 d . . .
H109 H 0.8082 0.5850 0.2521 0.061 Uiso 1 1 calc R . .
C110 C 0.7521(3) 0.62108(10) 0.2051(2) 0.047 Uani 1 1 d . . .
H110 H 0.7644 0.6355 0.2374 0.056 Uiso 1 1 calc R . .
C111 C 0.7090(3) 0.63010(10) 0.1492(2) 0.044 Uani 1 1 d . . .
C112 C 0.6926(3) 0.60934(12) 0.1014(2) 0.051 Uani 1 1 d . . .
H112 H 0.6642 0.6157 0.0627 0.061 Uiso 1 1 calc R . .
C113 C 0.7175(3) 0.57922(12) 0.1100(2) 0.054 Uani 1 1 d . . .
H113 H 0.7072 0.5650 0.0773 0.065 Uiso 1 1 calc R . .
C114 C 0.6734(3) 0.66145(10) 0.14242(19) 0.044 Uani 1 1 d . . .
C115 C 0.3884(3) 0.66607(12) 0.0000(2) 0.057 Uani 1 1 d . . .
C116 C 0.3681(3) 0.69568(13) 0.0293(2) 0.056 Uani 1 1 d . . .
C117 C 0.2971(3) 0.70864(14) 0.0130(2) 0.061 Uani 1 1 d . . .
H117 H 0.2584 0.6994 -0.0171 0.073 Uiso 1 1 calc R . .
C118 C 0.2846(3) 0.73535(15) 0.0418(3) 0.069 Uani 1 1 d . . .
H118 H 0.2365 0.7449 0.0317 0.082 Uiso 1 1 calc R . .
C119 C 0.3411(4) 0.74826(13) 0.0852(3) 0.068 Uani 1 1 d . . .
H119 H 0.3328 0.7667 0.1051 0.082 Uiso 1 1 calc R . .
C120 C 0.4093(3) 0.73418(13) 0.0991(2) 0.058 Uani 1 1 d . . .
H120 H 0.4483 0.7430 0.1295 0.070 Uiso 1 1 calc R . .
C121 C 0.4473(3) 0.67382(12) -0.0355(2) 0.054 Uani 1 1 d . . .
C122 C 0.4347(4) 0.67041(12) -0.0985(2) 0.060 Uani 1 1 d . . .
H122 H 0.3875 0.6634 -0.1215 0.072 Uiso 1 1 calc R . .
C123 C 0.4916(4) 0.67735(13) -0.1264(2) 0.063 Uani 1 1 d . . .
H123 H 0.4847 0.6747 -0.1691 0.076 Uiso 1 1 calc R . .
C124 C 0.5594(4) 0.68828(13) -0.0922(2) 0.063 Uani 1 1 d . . .
H124 H 0.5994 0.6934 -0.1109 0.076 Uiso 1 1 calc R . .
C125 C 0.5672(3) 0.69148(12) -0.0302(2) 0.056 Uani 1 1 d . . .
H125 H 0.6135 0.6990 -0.0065 0.068 Uiso 1 1 calc R . .
C126 C 0.3285(5) 0.62273(17) -0.0626(3) 0.090 Uani 1 1 d . . .
H12H H 0.3814 0.6170 -0.0572 0.135 Uiso 1 1 calc R . .
H12G H 0.3046 0.6232 -0.1061 0.135 Uiso 1 1 calc R . .
H12I H 0.3028 0.6076 -0.0423 0.135 Uiso 1 1 calc R . .
C127 C 0.4371(3) 0.60700(10) 0.11440(18) 0.042 Uani 1 1 d . . .
C128 C 0.5147(3) 0.60485(11) 0.1240(2) 0.047 Uani 1 1 d . . .
H128 H 0.5405 0.6151 0.0976 0.056 Uiso 1 1 calc R . .
C129 C 0.5536(3) 0.58778(11) 0.17175(19) 0.045 Uani 1 1 d . . .
H129 H 0.6067 0.5859 0.1782 0.054 Uiso 1 1 calc R . .
C130 C 0.5164(2) 0.57315(9) 0.21090(18) 0.041 Uani 1 1 d . . .
C131 C 0.4386(3) 0.57486(10) 0.2001(2) 0.045 Uani 1 1 d . . .
H131 H 0.4131 0.5647 0.2268 0.054 Uiso 1 1 calc R . .
C132 C 0.3979(3) 0.59118(11) 0.1510(2) 0.046 Uani 1 1 d . . .
H132 H 0.3445 0.5916 0.1425 0.055 Uiso 1 1 calc R . .
C133 C 0.5629(3) 0.55765(9) 0.26620(19) 0.042 Uani 1 1 d . . .
C134 C 0.8228(3) 0.75172(10) 0.2774(2) 0.049 Uani 1 1 d . . .
C135 C 0.8355(3) 0.74713(10) 0.2140(2) 0.051 Uani 1 1 d . . .
C136 C 0.9029(4) 0.75441(15) 0.1988(3) 0.071 Uani 1 1 d . . .
H136 H 0.9438 0.7628 0.2281 0.086 Uiso 1 1 calc R . .
C137 C 0.9085(4) 0.74911(18) 0.1403(3) 0.085 Uani 1 1 d . . .
H137 H 0.9540 0.7537 0.1286 0.102 Uiso 1 1 calc R . .
C138 C 0.8484(4) 0.73721(15) 0.0984(3) 0.072 Uani 1 1 d . . .
H138 H 0.8521 0.7336 0.0577 0.086 Uiso 1 1 calc R . .
C139 C 0.7840(4) 0.73072(12) 0.1161(2) 0.060 Uani 1 1 d . . .
H139 H 0.7427 0.7226 0.0869 0.072 Uiso 1 1 calc R . .
C140 C 0.7580(3) 0.77430(11) 0.2748(2) 0.051 Uani 1 1 d . . .
C141 C 0.7674(4) 0.80285(13) 0.3015(3) 0.072 Uani 1 1 d . . .
H141 H 0.8159 0.8092 0.3231 0.086 Uiso 1 1 calc R . .
C142 C 0.7082(5) 0.82175(16) 0.2973(3) 0.087 Uani 1 1 d . . .
H142 H 0.7148 0.8418 0.3144 0.104 Uiso 1 1 calc R . .
C143 C 0.6371(4) 0.81166(15) 0.2675(3) 0.073 Uani 1 1 d . . .
H143 H 0.5940 0.8240 0.2665 0.088 Uiso 1 1 calc R . .
C144 C 0.6303(3) 0.78308(13) 0.2391(2) 0.060 Uani 1 1 d . . .
H144 H 0.5826 0.7764 0.2164 0.072 Uiso 1 1 calc R . .
C145 C 0.8933(4) 0.76353(15) 0.3800(3) 0.078 Uani 1 1 d . . .
H14A H 0.8423 0.7645 0.3868 0.116 Uiso 1 1 calc R . .
H14B H 0.9211 0.7820 0.3967 0.116 Uiso 1 1 calc R . .
H14C H 0.9190 0.7453 0.4002 0.116 Uiso 1 1 calc R . .
C146 C 0.8059(3) 0.67706(10) 0.3439(2) 0.044 Uani 1 1 d . . .
C147 C 0.7293(3) 0.67315(10) 0.3379(2) 0.047 Uani 1 1 d . . .
H147 H 0.6958 0.6900 0.3273 0.056 Uiso 1 1 calc R . .
C148 C 0.7022(3) 0.64441(10) 0.3475(2) 0.045 Uani 1 1 d . . .
H148 H 0.6500 0.6416 0.3449 0.054 Uiso 1 1 calc R . .
C149 C 0.7507(3) 0.61952(10) 0.36093(19) 0.042 Uani 1 1 d . . .
C150 C 0.8273(3) 0.62380(10) 0.3672(2) 0.047 Uani 1 1 d . . .
H150 H 0.8604 0.6067 0.3758 0.056 Uiso 1 1 calc R . .
C151 C 0.8559(3) 0.65305(11) 0.3611(2) 0.047 Uani 1 1 d . . .
H151 H 0.9086 0.6564 0.3685 0.057 Uiso 1 1 calc R . .
C152 C 0.7182(3) 0.58810(10) 0.36532(18) 0.042 Uani 1 1 d . . .
Cl8B Cl 0.9103(4) 0.5628(2) 0.7031(3) 0.136 Uani 0.30 1 d PD C 2
O39B O 0.9656(8) 0.5682(7) 0.7549(5) 0.364 Uani 0.50 1 d PD C 2
O42B O 0.5969(10) 0.6118(4) -0.0630(8) 0.391 Uani 0.40 1 d PD D 2
O44B O 0.6338(9) 0.6140(4) -0.1503(10) 0.195 Uani 0.40 1 d PD D 2
O43B O 0.5125(7) 0.6070(3) -0.1514(10) 0.434 Uani 0.40 1 d PD D 2
O38A O 0.8494(8) 0.5715(2) 0.7052(6) 0.258 Uani 0.50 1 d PD A 1
O41B O 0.5950(8) 0.5696(2) -0.1186(9) 0.195 Uani 0.40 1 d PD D 2
O33 O 0.4236(6) 0.8434(2) 0.2150(3) 0.284 Uani 0.50 1 d PD . .
O40B O 0.9067(15) 0.5309(3) 0.6919(14) 0.520 Uani 0.50 1 d PDU C 2
C12B C -0.2408(5) 0.6542(3) 0.0009(4) 0.067 Uani 0.50 1 d PD E 2
H12A H -0.2399 0.6410 0.0363 0.100 Uiso 0.50 1 calc PR E 2
H12B H -0.2894 0.6521 -0.0280 0.100 Uiso 0.50 1 calc PR E 2
H12C H -0.2334 0.6757 0.0142 0.100 Uiso 0.50 1 calc PR E 2
C12A C -0.1893(8) 0.67787(11) -0.0220(5) 0.076 Uani 0.50 1 d PD E 1
H12D H -0.2179 0.6821 0.0089 0.114 Uiso 0.50 1 calc PR E 1
H12E H -0.2158 0.6865 -0.0611 0.114 Uiso 0.50 1 calc PR E 1
H12F H -0.1393 0.6872 -0.0097 0.114 Uiso 0.50 1 calc PR E 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
Cu1 O8 1.961(3) . ?
Cu1 O11 1.973(3) . ?
Cu1 N1 2.005(4) . ?
Cu1 N2 2.034(4) . ?
Cu1 Cl1 2.5708(13) . ?
Cu2 O9 1.962(3) . ?
Cu2 O12 1.977(3) . ?
Cu2 N5 2.001(4) . ?
Cu2 N6 2.043(4) . ?
Cu2 Cl1 2.5696(14) . ?
Cu3 O2 1.945(3) . ?
Cu3 O5 1.986(3) . ?
Cu3 N10 2.002(4) . ?
Cu3 N9 2.033(4) . ?
Cu3 Cl2 2.5348(12) . ?
Cu4 O6 1.949(3) . ?
Cu4 O3 1.978(3) . ?
Cu4 N14 2.009(4) . ?
Cu4 N13 2.034(4) . ?
Cu4 Cl2 2.5025(12) . ?
Cu5 O23 1.955(3) . ?
Cu5 O20 1.970(3) . ?
Cu5 N17 2.010(4) . ?
Cu5 N18 2.035(4) . ?
Cu5 Cl3 2.5367(14) . ?
Cu6 O21 1.960(3) . ?
Cu6 O24 1.982(3) . ?
Cu6 N22 2.014(4) . ?
Cu6 N21 2.026(5) . ?
Cu6 Cl3 2.5108(15) . ?
Cu7 O17 1.962(4) . ?
Cu7 O14 1.967(3) . ?
Cu7 N26 2.023(4) . ?
Cu7 N25 2.028(5) . ?
Cu7 Cl4 2.5667(15) . ?
Cu8 O15 1.960(3) . ?
Cu8 O18 1.965(3) . ?
Cu8 N30 2.007(4) . ?
Cu8 N29 2.013(4) . ?
Cu8 Cl4 2.4968(14) . ?
Cl5 O25 1.369(9) . ?
Cl5 O27 1.379(8) . ?
Cl5 O26 1.387(8) . ?
Cl5 O28 1.424(9) . ?
Cl7 O33 1.360(5) . ?
Cl7 O36 1.361(5) . ?
Cl7 O34 1.361(5) . ?
Cl7 O35 1.361(5) . ?
Cl6 O32 1.269(8) . ?
Cl6 O30 1.346(8) . ?
Cl6 O29 1.354(10) . ?
Cl6 O31 1.386(9) . ?
Cl8A O39A 1.387(7) . ?
Cl8A O38A 1.391(7) . ?
Cl8A O40A 1.394(7) . ?
Cl8A O37A 1.397(6) . ?
Cl9A O41A 1.329(9) . ?
Cl9A O43A 1.332(9) . ?
Cl9A O44A 1.349(9) . ?
Cl9A O42A 1.364(9) . ?
O1 C1 1.356(6) . ?
O1 C12A 1.4390(11) . ?
O1 C12B 1.4391(11) . ?
O2 C19 1.253(5) . ?
O3 C19 1.259(5) . ?
O4 C20 1.406(6) . ?
O4 C31 1.465(7) . ?
O5 C38 1.262(5) . ?
O6 C38 1.254(5) . ?
O7 C39 1.392(5) . ?
O7 C45 1.447(6) . ?
O8 C57 1.250(5) . ?
O9 C57 1.266(5) . ?
O10 C58 1.396(5) . ?
O10 C69 1.430(6) . ?
O11 C76 1.260(5) . ?
O12 C76 1.247(5) . ?
O13 C77 1.408(6) . ?
O13 C88 1.414(6) . ?
O14 C95 1.255(5) . ?
O15 C95 1.268(6) . ?
O16 C96 1.406(7) . ?
O16 C107 1.432(7) . ?
O17 C114 1.251(5) . ?
O18 C114 1.273(5) . ?
O19 C115 1.380(6) . ?
O19 C126 1.506(8) . ?
O20 C133 1.276(5) . ?
O21 C133 1.249(5) . ?
O22 C134 1.391(6) . ?
O22 C145 1.449(8) . ?
O23 C152 1.259(6) . ?
O24 C152 1.258(5) . ?
O37B Cl8B 1.377(10) . ?
O38B Cl8B 1.380(8) . ?
Cl9B O43B 1.366(9) . ?
Cl9B O44B 1.366(9) . ?
Cl9B O42B 1.366(9) . ?
Cl9B O41B 1.366(9) . ?
N1 C6 1.335(6) . ?
N1 C2 1.349(6) . ?
N2 C11 1.336(7) . ?
N2 C7 1.348(6) . ?
N3 N4 1.224(5) . ?
N3 C1 1.507(5) . ?
N4 C13 1.435(5) . ?
N5 C21 1.337(6) . ?
N5 C25 1.337(6) . ?
N6 C30 1.332(7) . ?
N6 C26 1.335(7) . ?
N7 N8 1.221(5) . ?
N7 C20 1.496(5) . ?
N8 C32 1.438(5) . ?
N9 C40 1.340(6) . ?
N9 C44 1.350(6) . ?
N10 C50 1.343(5) . ?
N10 C46 1.349(5) . ?
N11 N12 1.237(5) . ?
N11 C39 1.502(5) . ?
N12 C51 1.444(5) . ?
N13 C63 1.332(6) . ?
N13 C59 1.351(6) . ?
N14 C64 1.346(6) . ?
N14 C68 1.347(6) . ?
N15 N16 1.224(5) . ?
N15 C58 1.506(5) . ?
N16 C70 1.445(5) . ?
N17 C82 1.333(6) . ?
N17 C78 1.358(6) . ?
N18 C83 1.333(7) . ?
N18 C87 1.338(7) . ?
N19 N20 1.243(5) . ?
N19 C77 1.508(5) . ?
N20 C89 1.434(6) . ?
N21 C106 1.335(8) . ?
N21 C102 1.340(8) . ?
N22 C101 1.331(7) . ?
N22 C97 1.348(7) . ?
N23 N24 1.235(6) . ?
N23 C96 1.505(6) . ?
N24 C108 1.450(6) . ?
N25 C120 1.341(7) . ?
N25 C116 1.344(7) . ?
N26 C125 1.320(7) . ?
N26 C121 1.349(7) . ?
N27 N28 1.237(6) . ?
N27 C115 1.505(6) . ?
N28 C127 1.443(5) . ?
N29 C140 1.335(7) . ?
N29 C144 1.355(7) . ?
N30 C139 1.343(6) . ?
N30 C135 1.354(6) . ?
N31 N32 1.240(5) . ?
N31 C134 1.512(6) . ?
N32 C146 1.436(6) . ?
C1 C7 1.517(7) . ?
C1 C2 1.544(6) . ?
C2 C3 1.374(7) . ?
C3 C4 1.407(8) . ?
C4 C5 1.379(8) . ?
C5 C6 1.359(7) . ?
C7 C8 1.394(6) . ?
C8 C9 1.394(9) . ?
C9 C10 1.358(9) . ?
C10 C11 1.384(7) . ?
C13 C14 1.382(7) . ?
C13 C18 1.387(7) . ?
C14 C15 1.396(6) . ?
C15 C16 1.407(6) . ?
C16 C17 1.362(6) . ?
C16 C19 1.502(5) . ?
C17 C18 1.392(6) . ?
C20 C21 1.518(7) . ?
C20 C26 1.533(7) . ?
C21 C22 1.379(7) . ?
C22 C23 1.394(8) . ?
C23 C24 1.347(9) . ?
C24 C25 1.380(7) . ?
C26 C27 1.374(8) . ?
C27 C28 1.373(10) . ?
C28 C29 1.376(11) . ?
C29 C30 1.370(9) . ?
C32 C33 1.381(6) . ?
C32 C37 1.400(6) . ?
C33 C34 1.391(6) . ?
C34 C35 1.400(5) . ?
C35 C36 1.390(6) . ?
C35 C38 1.496(5) . ?
C36 C37 1.385(6) . ?
C39 C40 1.522(6) . ?
C39 C46 1.531(6) . ?
C40 C41 1.396(6) . ?
C41 C42 1.376(8) . ?
C42 C43 1.396(8) . ?
C43 C44 1.380(7) . ?
C46 C47 1.375(6) . ?
C47 C48 1.373(7) . ?
C48 C49 1.376(8) . ?
C49 C50 1.379(7) . ?
C51 C56 1.374(6) . ?
C51 C52 1.401(6) . ?
C52 C53 1.399(6) . ?
C53 C54 1.406(6) . ?
C54 C55 1.385(6) . ?
C54 C57 1.495(5) . ?
C55 C56 1.390(6) . ?
C58 C59 1.505(7) . ?
C58 C64 1.529(6) . ?
C59 C60 1.370(6) . ?
C60 C61 1.397(8) . ?
C61 C62 1.367(9) . ?
C62 C63 1.382(7) . ?
C64 C65 1.394(7) . ?
C65 C66 1.392(9) . ?
C66 C67 1.377(9) . ?
C67 C68 1.378(8) . ?
C70 C75 1.388(6) . ?
C70 C71 1.395(5) . ?
C71 C72 1.389(6) . ?
C72 C73 1.407(6) . ?
C73 C74 1.395(6) . ?
C73 C76 1.505(6) . ?
C74 C75 1.372(6) . ?
C77 C83 1.517(7) . ?
C77 C78 1.527(7) . ?
C78 C79 1.370(7) . ?
C79 C80 1.375(8) . ?
C80 C81 1.381(8) . ?
C81 C82 1.373(7) . ?
C83 C84 1.372(7) . ?
C84 C85 1.395(9) . ?
C85 C86 1.372(9) . ?
C86 C87 1.377(8) . ?
C89 C94 1.360(7) . ?
C89 C90 1.427(6) . ?
C90 C91 1.370(6) . ?
C91 C92 1.395(6) . ?
C92 C93 1.395(6) . ?
C92 C95 1.497(6) . ?
C93 C94 1.384(6) . ?
C96 C97 1.513(8) . ?
C96 C102 1.528(8) . ?
C97 C98 1.387(7) . ?
C98 C99 1.394(10) . ?
C99 C100 1.362(10) . ?
C100 C101 1.387(8) . ?
C102 C103 1.383(10) . ?
C103 C104 1.378(12) . ?
C104 C105 1.355(14) . ?
C105 C106 1.366(10) . ?
C108 C113 1.383(7) . ?
C108 C109 1.383(7) . ?
C109 C110 1.383(6) . ?
C110 C111 1.384(6) . ?
C111 C112 1.387(6) . ?
C111 C114 1.505(6) . ?
C112 C113 1.388(7) . ?
C115 C121 1.521(8) . ?
C115 C116 1.533(8) . ?
C116 C117 1.384(8) . ?
C117 C118 1.378(9) . ?
C118 C119 1.371(9) . ?
C119 C120 1.361(8) . ?
C121 C122 1.395(7) . ?
C122 C123 1.367(9) . ?
C123 C124 1.388(9) . ?
C124 C125 1.382(7) . ?
C127 C128 1.387(7) . ?
C127 C132 1.394(6) . ?
C128 C129 1.369(6) . ?
C129 C130 1.387(6) . ?
C130 C131 1.389(7) . ?
C130 C133 1.501(6) . ?
C131 C132 1.383(6) . ?
C134 C135 1.514(7) . ?
C134 C140 1.531(7) . ?
C135 C136 1.389(8) . ?
C136 C137 1.367(9) . ?
C137 C138 1.377(10) . ?
C138 C139 1.356(8) . ?
C140 C141 1.376(7) . ?
C141 C142 1.345(10) . ?
C142 C143 1.392(10) . ?
C143 C144 1.393(8) . ?
C146 C147 1.385(7) . ?
C146 C151 1.386(6) . ?
C147 C148 1.381(6) . ?
C148 C149 1.389(6) . ?
C149 C150 1.386(7) . ?
C149 C152 1.505(6) . ?
C150 C151 1.397(6) . ?
Cl8B O39B 1.381(10) . ?
Cl8B O40B 1.409(10) . ?

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
O8 Cu1 O11 91.94(14) . . ?
O8 Cu1 N1 171.59(14) . . ?
O11 Cu1 N1 90.45(14) . . ?
O8 Cu1 N2 87.02(14) . . ?
O11 Cu1 N2 155.07(15) . . ?
N1 Cu1 N2 87.42(15) . . ?
O8 Cu1 Cl1 92.97(11) . . ?
O11 Cu1 Cl1 107.06(10) . . ?
N1 Cu1 Cl1 94.04(11) . . ?
N2 Cu1 Cl1 97.87(12) . . ?
O9 Cu2 O12 92.80(14) . . ?
O9 Cu2 N5 159.49(15) . . ?
O12 Cu2 N5 86.21(14) . . ?
O9 Cu2 N6 89.85(15) . . ?
O12 Cu2 N6 166.98(15) . . ?
N5 Cu2 N6 86.85(16) . . ?
O9 Cu2 Cl1 102.40(10) . . ?
O12 Cu2 Cl1 97.98(10) . . ?
N5 Cu2 Cl1 98.02(11) . . ?
N6 Cu2 Cl1 93.89(12) . . ?
O2 Cu3 O5 91.65(13) . . ?
O2 Cu3 N10 159.18(14) . . ?
O5 Cu3 N10 88.98(13) . . ?
O2 Cu3 N9 89.28(14) . . ?
O5 Cu3 N9 169.79(14) . . ?
N10 Cu3 N9 86.56(15) . . ?
O2 Cu3 Cl2 103.06(10) . . ?
O5 Cu3 Cl2 95.69(9) . . ?
N10 Cu3 Cl2 97.58(11) . . ?
N9 Cu3 Cl2 94.01(11) . . ?
O6 Cu4 O3 90.80(13) . . ?
O6 Cu4 N14 158.13(14) . . ?
O3 Cu4 N14 89.78(14) . . ?
O6 Cu4 N13 88.42(14) . . ?
O3 Cu4 N13 170.11(14) . . ?
N14 Cu4 N13 87.29(15) . . ?
O6 Cu4 Cl2 103.90(10) . . ?
O3 Cu4 Cl2 97.37(10) . . ?
N14 Cu4 Cl2 97.70(11) . . ?
N13 Cu4 Cl2 92.38(11) . . ?
O23 Cu5 O20 91.29(13) . . ?
O23 Cu5 N17 157.12(15) . . ?
O20 Cu5 N17 90.07(14) . . ?
O23 Cu5 N18 87.77(15) . . ?
O20 Cu5 N18 168.98(15) . . ?
N17 Cu5 N18 86.59(16) . . ?
O23 Cu5 Cl3 105.87(10) . . ?
O20 Cu5 Cl3 95.88(10) . . ?
N17 Cu5 Cl3 96.69(12) . . ?
N18 Cu5 Cl3 94.94(12) . . ?
O21 Cu6 O24 91.99(14) . . ?
O21 Cu6 N22 161.09(16) . . ?
O24 Cu6 N22 88.89(15) . . ?
O21 Cu6 N21 88.10(19) . . ?
O24 Cu6 N21 169.44(19) . . ?
N22 Cu6 N21 87.6(2) . . ?
O21 Cu6 Cl3 103.02(10) . . ?
O24 Cu6 Cl3 97.83(10) . . ?
N22 Cu6 Cl3 95.56(13) . . ?
N21 Cu6 Cl3 92.43(16) . . ?
O17 Cu7 O14 92.71(14) . . ?
O17 Cu7 N26 87.12(16) . . ?
O14 Cu7 N26 160.04(16) . . ?
O17 Cu7 N25 169.78(16) . . ?
O14 Cu7 N25 90.00(15) . . ?
N26 Cu7 N25 86.98(17) . . ?
O17 Cu7 Cl4 94.17(11) . . ?
O14 Cu7 Cl4 100.45(10) . . ?
N26 Cu7 Cl4 99.47(13) . . ?
N25 Cu7 Cl4 95.02(13) . . ?
O15 Cu8 O18 92.79(14) . . ?
O15 Cu8 N30 170.91(15) . . ?
O18 Cu8 N30 89.10(15) . . ?
O15 Cu8 N29 87.60(16) . . ?
O18 Cu8 N29 158.01(15) . . ?
N30 Cu8 N29 87.34(17) . . ?
O15 Cu8 Cl4 93.80(10) . . ?
O18 Cu8 Cl4 103.79(10) . . ?
N30 Cu8 Cl4 94.38(12) . . ?
N29 Cu8 Cl4 98.11(12) . . ?
Cu2 Cl1 Cu1 87.64(4) . . ?
Cu4 Cl2 Cu3 88.67(4) . . ?
Cu6 Cl3 Cu5 87.53(4) . . ?
Cu8 Cl4 Cu7 91.15(4) . . ?
O25 Cl5 O27 107.8(6) . . ?
O25 Cl5 O26 106.4(7) . . ?
O27 Cl5 O26 110.4(5) . . ?
O25 Cl5 O28 110.5(8) . . ?
O27 Cl5 O28 110.4(5) . . ?
O26 Cl5 O28 111.2(7) . . ?
O33 Cl7 O36 109.50(7) . . ?
O33 Cl7 O34 109.51(7) . . ?
O36 Cl7 O34 109.44(7) . . ?
O33 Cl7 O35 109.51(7) . . ?
O36 Cl7 O35 109.45(7) . . ?
O34 Cl7 O35 109.42(7) . . ?
O32 Cl6 O30 112.9(6) . . ?
O32 Cl6 O29 110.4(8) . . ?
O30 Cl6 O29 104.2(8) . . ?
O32 Cl6 O31 110.7(8) . . ?
O30 Cl6 O31 112.9(6) . . ?
O29 Cl6 O31 105.3(8) . . ?
O39A Cl8A O38A 109.2(5) . . ?
O39A Cl8A O40A 108.9(5) . . ?
O38A Cl8A O40A 109.5(5) . . ?
O39A Cl8A O37A 109.7(4) . . ?
O38A Cl8A O37A 109.7(5) . . ?
O40A Cl8A O37A 109.8(5) . . ?
O41A Cl9A O43A 111.2(6) . . ?
O41A Cl9A O44A 110.6(5) . . ?
O43A Cl9A O44A 110.2(6) . . ?
O41A Cl9A O42A 108.4(6) . . ?
O43A Cl9A O42A 108.9(6) . . ?
O44A Cl9A O42A 107.4(6) . . ?
C1 O1 C12A 127.4(6) . . ?
C1 O1 C12B 127.9(6) . . ?
C12A O1 C12B 65.7(8) . . ?
C19 O2 Cu3 138.7(3) . . ?
C19 O3 Cu4 124.1(3) . . ?
C20 O4 C31 116.8(4) . . ?
C38 O5 Cu3 124.5(3) . . ?
C38 O6 Cu4 137.1(3) . . ?
C39 O7 C45 117.8(3) . . ?
C57 O8 Cu1 130.0(3) . . ?
C57 O9 Cu2 134.9(3) . . ?
C58 O10 C69 118.2(4) . . ?
C76 O11 Cu1 134.1(3) . . ?
C76 O12 Cu2 128.8(3) . . ?
C77 O13 C88 119.0(4) . . ?
C95 O14 Cu7 136.8(3) . . ?
C95 O15 Cu8 128.4(3) . . ?
C96 O16 C107 117.4(4) . . ?
C114 O17 Cu7 129.9(3) . . ?
C114 O18 Cu8 135.4(3) . . ?
C115 O19 C126 117.0(5) . . ?
C133 O20 Cu5 122.8(3) . . ?
C133 O21 Cu6 137.6(3) . . ?
C134 O22 C145 118.0(5) . . ?
C152 O23 Cu5 135.3(3) . . ?
C152 O24 Cu6 123.6(3) . . ?
O43B Cl9B O44B 109.6(5) . . ?
O43B Cl9B O42B 109.9(5) . . ?
O44B Cl9B O42B 109.2(5) . . ?
O43B Cl9B O41B 109.4(4) . . ?
O44B Cl9B O41B 109.9(5) . . ?
O42B Cl9B O41B 109.0(5) . . ?
C6 N1 C2 118.5(4) . . ?
C6 N1 Cu1 121.0(3) . . ?
C2 N1 Cu1 120.4(3) . . ?
C11 N2 C7 119.8(4) . . ?
C11 N2 Cu1 120.9(4) . . ?
C7 N2 Cu1 119.3(3) . . ?
N4 N3 C1 115.2(4) . . ?
N3 N4 C13 112.8(4) . . ?
C21 N5 C25 119.0(4) . . ?
C21 N5 Cu2 120.6(3) . . ?
C25 N5 Cu2 120.4(4) . . ?
C30 N6 C26 119.2(5) . . ?
C30 N6 Cu2 121.1(4) . . ?
C26 N6 Cu2 119.7(3) . . ?
N8 N7 C20 114.7(4) . . ?
N7 N8 C32 111.7(4) . . ?
C40 N9 C44 118.9(4) . . ?
C40 N9 Cu3 119.9(3) . . ?
C44 N9 Cu3 121.2(3) . . ?
C50 N10 C46 118.8(4) . . ?
C50 N10 Cu3 121.0(3) . . ?
C46 N10 Cu3 120.0(3) . . ?
N12 N11 C39 113.7(3) . . ?
N11 N12 C51 112.2(3) . . ?
C63 N13 C59 119.4(4) . . ?
C63 N13 Cu4 121.3(3) . . ?
C59 N13 Cu4 119.2(3) . . ?
C64 N14 C68 118.8(4) . . ?
C64 N14 Cu4 120.2(3) . . ?
C68 N14 Cu4 120.8(3) . . ?
N16 N15 C58 114.4(3) . . ?
N15 N16 C70 113.7(3) . . ?
C82 N17 C78 118.7(4) . . ?
C82 N17 Cu5 120.6(3) . . ?
C78 N17 Cu5 120.5(3) . . ?
C83 N18 C87 118.8(5) . . ?
C83 N18 Cu5 120.5(3) . . ?
C87 N18 Cu5 120.5(4) . . ?
N20 N19 C77 113.2(4) . . ?
N19 N20 C89 113.2(4) . . ?
C106 N21 C102 118.8(6) . . ?
C106 N21 Cu6 121.2(5) . . ?
C102 N21 Cu6 120.0(4) . . ?
C101 N22 C97 120.2(5) . . ?
C101 N22 Cu6 120.1(4) . . ?
C97 N22 Cu6 119.6(4) . . ?
N24 N23 C96 114.9(4) . . ?
N23 N24 C108 112.5(4) . . ?
C120 N25 C116 118.5(5) . . ?
C120 N25 Cu7 121.4(4) . . ?
C116 N25 Cu7 120.0(4) . . ?
C125 N26 C121 118.9(4) . . ?
C125 N26 Cu7 120.9(4) . . ?
C121 N26 Cu7 120.2(4) . . ?
N28 N27 C115 114.0(4) . . ?
N27 N28 C127 111.4(4) . . ?
C140 N29 C144 119.2(4) . . ?
C140 N29 Cu8 120.4(3) . . ?
C144 N29 Cu8 120.3(3) . . ?
C139 N30 C135 117.8(5) . . ?
C139 N30 Cu8 121.9(4) . . ?
C135 N30 Cu8 120.3(3) . . ?
N32 N31 C134 114.8(4) . . ?
N31 N32 C146 112.1(4) . . ?
O1 C1 N3 118.2(4) . . ?
O1 C1 C7 110.0(4) . . ?
N3 C1 C7 104.3(4) . . ?
O1 C1 C2 110.9(4) . . ?
N3 C1 C2 104.5(3) . . ?
C7 C1 C2 108.3(4) . . ?
N1 C2 C3 122.8(4) . . ?
N1 C2 C1 115.6(4) . . ?
C3 C2 C1 121.6(4) . . ?
C2 C3 C4 117.4(5) . . ?
C5 C4 C3 119.6(5) . . ?
C6 C5 C4 118.8(5) . . ?
N1 C6 C5 123.0(5) . . ?
N2 C7 C8 121.4(5) . . ?
N2 C7 C1 116.6(4) . . ?
C8 C7 C1 122.0(5) . . ?
C9 C8 C7 117.9(6) . . ?
C10 C9 C8 119.9(5) . . ?
C9 C10 C11 119.7(6) . . ?
N2 C11 C10 121.3(6) . . ?
C14 C13 C18 121.8(4) . . ?
C14 C13 N4 120.9(4) . . ?
C18 C13 N4 117.3(4) . . ?
C13 C14 C15 118.9(4) . . ?
C14 C15 C16 119.4(4) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 C19 121.9(4) . . ?
C15 C16 C19 117.7(4) . . ?
C16 C17 C18 120.8(4) . . ?
C13 C18 C17 118.6(4) . . ?
O2 C19 O3 126.0(4) . . ?
O2 C19 C16 116.6(3) . . ?
O3 C19 C16 117.4(4) . . ?
O4 C20 N7 115.9(4) . . ?
O4 C20 C21 113.5(4) . . ?
N7 C20 C21 105.4(4) . . ?
O4 C20 C26 106.5(4) . . ?
N7 C20 C26 105.7(4) . . ?
C21 C20 C26 109.5(4) . . ?
N5 C21 C22 122.0(5) . . ?
N5 C21 C20 115.0(4) . . ?
C22 C21 C20 123.1(5) . . ?
C21 C22 C23 117.9(5) . . ?
C24 C23 C22 120.1(5) . . ?
C23 C24 C25 118.9(5) . . ?
N5 C25 C24 122.0(5) . . ?
N6 C26 C27 122.5(5) . . ?
N6 C26 C20 114.9(4) . . ?
C27 C26 C20 122.6(5) . . ?
C28 C27 C26 118.1(7) . . ?
C27 C28 C29 119.4(6) . . ?
C30 C29 C28 119.4(6) . . ?
N6 C30 C29 121.4(6) . . ?
C33 C32 C37 121.2(4) . . ?
C33 C32 N8 121.4(4) . . ?
C37 C32 N8 117.4(4) . . ?
C32 C33 C34 119.3(4) . . ?
C33 C34 C35 120.1(4) . . ?
C36 C35 C34 119.5(4) . . ?
C36 C35 C38 121.9(3) . . ?
C34 C35 C38 118.6(4) . . ?
C37 C36 C35 120.8(4) . . ?
C36 C37 C32 118.7(4) . . ?
O6 C38 O5 126.7(4) . . ?
O6 C38 C35 115.9(3) . . ?
O5 C38 C35 117.4(4) . . ?
O7 C39 N11 116.6(3) . . ?
O7 C39 C40 107.0(3) . . ?
N11 C39 C40 106.0(3) . . ?
O7 C39 C46 113.4(3) . . ?
N11 C39 C46 104.6(3) . . ?
C40 C39 C46 108.7(3) . . ?
N9 C40 C41 123.0(4) . . ?
N9 C40 C39 114.9(4) . . ?
C41 C40 C39 122.0(4) . . ?
C42 C41 C40 117.3(5) . . ?
C41 C42 C43 120.5(5) . . ?
C44 C43 C42 118.5(5) . . ?
N9 C44 C43 121.7(5) . . ?
N10 C46 C47 121.6(4) . . ?
N10 C46 C39 115.0(4) . . ?
C47 C46 C39 123.3(4) . . ?
C48 C47 C46 119.3(5) . . ?
C47 C48 C49 119.4(5) . . ?
C48 C49 C50 118.9(5) . . ?
N10 C50 C49 121.9(5) . . ?
C56 C51 C52 122.1(4) . . ?
C56 C51 N12 116.3(4) . . ?
C52 C51 N12 121.6(4) . . ?
C53 C52 C51 118.2(4) . . ?
C52 C53 C54 119.9(4) . . ?
C55 C54 C53 120.0(4) . . ?
C55 C54 C57 120.8(4) . . ?
C53 C54 C57 119.0(4) . . ?
C54 C55 C56 120.4(4) . . ?
C51 C56 C55 119.1(4) . . ?
O8 C57 O9 126.8(4) . . ?
O8 C57 C54 116.0(4) . . ?
O9 C57 C54 117.0(4) . . ?
O10 C58 C59 106.6(3) . . ?
O10 C58 N15 116.0(4) . . ?
C59 C58 N15 106.5(3) . . ?
O10 C58 C64 114.4(4) . . ?
C59 C58 C64 107.7(4) . . ?
N15 C58 C64 105.1(3) . . ?
N13 C59 C60 121.8(5) . . ?
N13 C59 C58 115.9(4) . . ?
C60 C59 C58 122.3(5) . . ?
C59 C60 C61 118.4(5) . . ?
C62 C61 C60 119.5(5) . . ?
C61 C62 C63 119.2(6) . . ?
N13 C63 C62 121.7(5) . . ?
N14 C64 C65 121.2(5) . . ?
N14 C64 C58 115.1(4) . . ?
C65 C64 C58 123.7(4) . . ?
C66 C65 C64 119.5(5) . . ?
C67 C66 C65 118.5(5) . . ?
C66 C67 C68 119.3(5) . . ?
N14 C68 C67 122.6(5) . . ?
C75 C70 C71 121.1(4) . . ?
C75 C70 N16 116.4(3) . . ?
C71 C70 N16 122.5(4) . . ?
C72 C71 C70 118.9(4) . . ?
C71 C72 C73 120.2(4) . . ?
C74 C73 C72 118.9(4) . . ?
C74 C73 C76 121.5(4) . . ?
C72 C73 C76 119.4(3) . . ?
C75 C74 C73 121.1(4) . . ?
C74 C75 C70 119.4(4) . . ?
O12 C76 O11 127.4(4) . . ?
O12 C76 C73 116.5(4) . . ?
O11 C76 C73 116.1(4) . . ?
O13 C77 N19 116.3(4) . . ?
O13 C77 C83 106.8(4) . . ?
N19 C77 C83 105.6(4) . . ?
O13 C77 C78 113.3(4) . . ?
N19 C77 C78 105.0(3) . . ?
C83 C77 C78 109.5(4) . . ?
N17 C78 C79 122.0(5) . . ?
N17 C78 C77 114.8(4) . . ?
C79 C78 C77 123.1(5) . . ?
C78 C79 C80 118.1(5) . . ?
C79 C80 C81 120.4(5) . . ?
C82 C81 C80 118.2(5) . . ?
N17 C82 C81 122.3(5) . . ?
N18 C83 C84 122.6(5) . . ?
N18 C83 C77 115.3(4) . . ?
C84 C83 C77 122.1(5) . . ?
C83 C84 C85 117.9(6) . . ?
C86 C85 C84 120.0(5) . . ?
C85 C86 C87 118.1(6) . . ?
N18 C87 C86 122.5(5) . . ?
C94 C89 C90 120.6(4) . . ?
C94 C89 N20 116.5(4) . . ?
C90 C89 N20 122.8(4) . . ?
C91 C90 C89 118.8(4) . . ?
C90 C91 C92 120.3(4) . . ?
C91 C92 C93 119.9(4) . . ?
C91 C92 C95 118.7(4) . . ?
C93 C92 C95 121.1(4) . . ?
C94 C93 C92 119.9(4) . . ?
C89 C94 C93 120.2(4) . . ?
O14 C95 O15 127.1(4) . . ?
O14 C95 C92 117.4(4) . . ?
O15 C95 C92 115.4(4) . . ?
O16 C96 N23 115.6(5) . . ?
O16 C96 C97 114.6(5) . . ?
N23 C96 C97 104.6(4) . . ?
O16 C96 C102 106.0(5) . . ?
N23 C96 C102 105.0(4) . . ?
C97 C96 C102 110.7(5) . . ?
N22 C97 C98 120.8(5) . . ?
N22 C97 C96 115.3(4) . . ?
C98 C97 C96 123.8(5) . . ?
C97 C98 C99 118.2(6) . . ?
C100 C99 C98 120.5(6) . . ?
C99 C100 C101 118.4(6) . . ?
N22 C101 C100 121.8(6) . . ?
N21 C102 C103 121.5(7) . . ?
N21 C102 C96 114.7(5) . . ?
C103 C102 C96 123.7(6) . . ?
C104 C103 C102 117.9(8) . . ?
C105 C104 C103 120.7(9) . . ?
C104 C105 C106 118.4(8) . . ?
N21 C106 C105 122.6(8) . . ?
C113 C108 C109 121.3(5) . . ?
C113 C108 N24 115.5(5) . . ?
C109 C108 N24 123.1(5) . . ?
C110 C109 C108 119.1(5) . . ?
C109 C110 C111 120.2(4) . . ?
C110 C111 C112 120.1(4) . . ?
C110 C111 C114 119.6(4) . . ?
C112 C111 C114 120.0(4) . . ?
C111 C112 C113 120.1(5) . . ?
C108 C113 C112 119.0(5) . . ?
O17 C114 O18 126.8(4) . . ?
O17 C114 C111 116.8(4) . . ?
O18 C114 C111 116.3(4) . . ?
O19 C115 N27 117.3(4) . . ?
O19 C115 C121 113.6(4) . . ?
N27 C115 C121 104.1(4) . . ?
O19 C115 C116 108.0(5) . . ?
N27 C115 C116 105.1(4) . . ?
C121 C115 C116 108.1(4) . . ?
N25 C116 C117 122.2(5) . . ?
N25 C116 C115 115.6(4) . . ?
C117 C116 C115 122.2(5) . . ?
C118 C117 C116 117.7(6) . . ?
C119 C118 C117 120.3(6) . . ?
C120 C119 C118 118.8(6) . . ?
N25 C120 C119 122.5(6) . . ?
N26 C121 C122 121.6(5) . . ?
N26 C121 C115 115.6(4) . . ?
C122 C121 C115 122.8(5) . . ?
C123 C122 C121 118.7(6) . . ?
C122 C123 C124 119.7(5) . . ?
C125 C124 C123 118.1(6) . . ?
N26 C125 C124 123.0(6) . . ?
C128 C127 C132 121.3(4) . . ?
C128 C127 N28 121.6(4) . . ?
C132 C127 N28 117.0(4) . . ?
C129 C128 C127 119.2(4) . . ?
C128 C129 C130 120.6(4) . . ?
C129 C130 C131 119.7(4) . . ?
C129 C130 C133 118.0(4) . . ?
C131 C130 C133 122.2(4) . . ?
C132 C131 C130 120.7(4) . . ?
C131 C132 C127 118.3(4) . . ?
O21 C133 O20 126.8(4) . . ?
O21 C133 C130 116.7(4) . . ?
O20 C133 C130 116.4(4) . . ?
O22 C134 N31 116.4(4) . . ?
O22 C134 C135 108.7(4) . . ?
N31 C134 C135 105.0(4) . . ?
O22 C134 C140 112.6(4) . . ?
N31 C134 C140 104.3(4) . . ?
C135 C134 C140 109.4(4) . . ?
N30 C135 C136 122.4(5) . . ?
N30 C135 C134 115.0(4) . . ?
C136 C135 C134 122.6(5) . . ?
C137 C136 C135 117.7(6) . . ?
C136 C137 C138 120.3(6) . . ?
C139 C138 C137 119.0(6) . . ?
N30 C139 C138 122.7(5) . . ?
N29 C140 C141 121.7(5) . . ?
N29 C140 C134 115.2(4) . . ?
C141 C140 C134 123.0(5) . . ?
C142 C141 C140 120.2(6) . . ?
C141 C142 C143 119.2(6) . . ?
C142 C143 C144 118.7(6) . . ?
N29 C144 C143 120.8(5) . . ?
C147 C146 C151 121.5(4) . . ?
C147 C146 N32 122.0(4) . . ?
C151 C146 N32 116.5(4) . . ?
C148 C147 C146 119.1(4) . . ?
C147 C148 C149 120.6(4) . . ?
C150 C149 C148 119.7(4) . . ?
C150 C149 C152 121.4(4) . . ?
C148 C149 C152 118.8(4) . . ?
C149 C150 C151 120.3(4) . . ?
C146 C151 C150 118.5(4) . . ?
O24 C152 O23 127.0(4) . . ?
O24 C152 C149 118.0(4) . . ?
O23 C152 C149 115.0(4) . . ?
O37B Cl8B O38B 110.8(5) . . ?
O37B Cl8B O39B 110.0(6) . . ?
O38B Cl8B O39B 111.3(6) . . ?
O37B Cl8B O40B 108.0(6) . . ?
O38B Cl8B O40B 108.2(6) . . ?
O39B Cl8B O40B 108.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.904
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         2.094
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 925296'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
#TrackingRef 'CIFs.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Cu N8 O6, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C38 H36 Cl2 Cu N8 O16'
_chemical_formula_weight         995.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.707(2)
_cell_length_b                   15.548(3)
_cell_length_c                   12.323(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.34(3)
_cell_angle_gamma                90.00
_cell_volume                     2027.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43145
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.81

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1022
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  silicon
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43145
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         30.81
_reflns_number_total             6297
_reflns_number_gt                4954
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BluIce (McPhillips et al.,2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1125P)²+1.5507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6297
_refine_ls_number_parameters     317
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1966
_refine_ls_wR_factor_gt          0.1828
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0000 0.0000 0.5000 0.02904(14) Uani 1 2 d S . .
Cl1 Cl 0.59881(6) 0.79061(5) 0.36781(7) 0.04113(18) Uani 1 1 d . . .
O1 O 1.1375(2) 0.07179(13) 0.23908(19) 0.0383(4) Uani 1 1 d . . .
O2 O 0.6463(2) 0.45606(18) 0.3705(2) 0.0553(6) Uani 1 1 d D . .
O3 O 0.7236(2) 0.40467(17) 0.5599(2) 0.0531(6) Uani 1 1 d . . .
O4 O 0.5801(3) 0.88099(17) 0.3782(3) 0.0617(7) Uani 1 1 d . . .
O5 O 0.5212(3) 0.7438(2) 0.4115(4) 0.0749(9) Uani 1 1 d . . .
H18 H 1.0508 0.2253 0.5324 0.047(10) Uiso 1 1 d . . .
H17 H 0.9224 0.3127 0.5907 0.058(12) Uiso 1 1 d . . .
H15 H 0.6734 0.3371 0.2466 0.084(16) Uiso 1 1 d . . .
H14 H 0.7916 0.2569 0.1834 0.039(9) Uiso 1 1 d . . .
H10 H 1.2447 -0.0854 0.6772 0.047(10) Uiso 1 1 d . . .
H9 H 1.4251 -0.1453 0.6747 0.081(15) Uiso 1 1 d . . .
H8 H 1.4795 -0.1008 0.5175 0.050(10) Uiso 1 1 d . . .
H211 H 1.3353 -0.0213 0.3574 0.051(11) Uiso 1 1 d . . .
H4 H 0.9917 -0.0296 0.0960 0.046(10) Uiso 1 1 d . . .
H3 H 0.8361 -0.1296 0.0181 0.038(9) Uiso 1 1 d . . .
H2 H 0.7093 -0.1621 0.1330 0.066(13) Uiso 1 1 d . . .
H1 H 0.8045 -0.1237 0.3370 0.068(13) Uiso 1 1 d . . .
O6 O 0.7300(2) 0.7720(2) 0.4394(3) 0.0630(7) Uani 1 1 d . . .
O7 O 0.5658(3) 0.7725(2) 0.2445(3) 0.0631(7) Uani 1 1 d . . .
O8 O 0.5023(3) 0.56785(17) 0.4130(4) 0.0820(10) Uani 1 1 d D . .
H1O H 0.587(4) 0.477(4) 0.383(5) 0.098 Uiso 1 1 d D . .
H2O H 0.4498(6) 0.557(3) 0.4410(12) 0.098 Uiso 1 1 d D . .
H3O H 0.500(5) 0.6218(2) 0.410(5) 0.098 Uiso 1 1 d D . .
N1 N 0.9323(2) -0.04608(14) 0.32875(19) 0.0307(4) Uani 1 1 d . . .
N2 N 1.1745(2) -0.02853(15) 0.5187(2) 0.0313(4) Uani 1 1 d . . .
N3 N 1.0442(2) 0.10694(14) 0.3785(2) 0.0316(4) Uani 1 1 d . . .
N4 N 0.9978(2) 0.16982(15) 0.3116(2) 0.0352(5) Uani 1 1 d . . .
C1 C 0.8310(3) -0.09806(19) 0.2797(3) 0.0383(6) Uani 1 1 d . . .
C2 C 0.7879(3) -0.1274(2) 0.1628(3) 0.0441(6) Uani 1 1 d . . .
C3 C 0.8499(3) -0.1029(2) 0.0947(3) 0.0434(6) Uani 1 1 d . . .
C4 C 0.9538(3) -0.04838(19) 0.1448(3) 0.0377(5) Uani 1 1 d . . .
C5 C 0.9912(2) -0.02162(17) 0.2615(2) 0.0314(5) Uani 1 1 d . . .
C6 C 1.1003(2) 0.04115(17) 0.3237(2) 0.0328(5) Uani 1 1 d . . .
C7 C 1.2038(3) -0.00810(16) 0.4282(3) 0.0332(5) Uani 1 1 d . . .
C8 C 1.3140(3) -0.0348(2) 0.4239(3) 0.0406(6) Uani 1 1 d . . .
C9 C 1.3962(3) -0.0857(2) 0.5159(3) 0.0475(7) Uani 1 1 d . . .
C10 C 1.3684(3) -0.1060(2) 0.6112(3) 0.0472(7) Uani 1 1 d . . .
C11 C 1.2563(3) -0.07526(19) 0.6105(3) 0.0390(6) Uani 1 1 d . . .
C12 C 1.2321(3) 0.1384(2) 0.2774(3) 0.0448(7) Uani 1 1 d . . .
H12A H 1.1916 0.1943 0.2489 0.067 Uiso 1 1 calc R . .
H12B H 1.2932 0.1274 0.2440 0.067 Uiso 1 1 calc R . .
H12C H 1.2760 0.1389 0.3652 0.067 Uiso 1 1 calc R . .
C13 C 0.9335(3) 0.22938(17) 0.3549(3) 0.0348(5) Uani 1 1 d . . .
C14 C 0.8256(3) 0.26686(19) 0.2669(3) 0.0400(6) Uani 1 1 d . . .
C15 C 0.7553(3) 0.32343(19) 0.3015(3) 0.0397(6) Uani 1 1 d . . .
C16 C 0.7939(3) 0.34316(18) 0.4215(3) 0.0387(6) Uani 1 1 d . . .
C17 C 0.9037(3) 0.30597(19) 0.5095(3) 0.0374(5) Uani 1 1 d . . .
C18 C 0.9729(3) 0.24870(19) 0.4755(3) 0.0357(5) Uani 1 1 d . . .
C19 C 0.7174(3) 0.4041(2) 0.4582(3) 0.0442(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.005(2) 3_756 ?
Cu1 N2 2.005(2) . ?
Cu1 N1 2.040(2) 3_756 ?
Cu1 N1 2.040(2) . ?
Cu1 N3 2.437(2) 3_756 ?
Cu1 N3 2.437(2) . ?
Cl1 O7 1.427(3) . ?
Cl1 O6 1.436(3) . ?
Cl1 O4 1.437(3) . ?
Cl1 O5 1.437(3) . ?
O1 C6 1.376(3) . ?
O1 C12 1.441(4) . ?
O2 C19 1.320(4) . ?
O3 C19 1.224(4) . ?
N1 C5 1.340(3) . ?
N1 C1 1.346(3) . ?
N2 C7 1.338(4) . ?
N2 C11 1.341(4) . ?
N3 N4 1.244(3) . ?
N3 C6 1.520(3) . ?
N4 C13 1.433(4) . ?
C1 C2 1.385(4) . ?
C2 C3 1.377(5) . ?
C3 C4 1.391(4) . ?
C4 C5 1.377(4) . ?
C5 C6 1.527(4) . ?
C6 C7 1.541(4) . ?
C7 C8 1.378(4) . ?
C8 C9 1.380(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.393(4) . ?
C13 C18 1.387(4) . ?
C13 C14 1.393(4) . ?
C14 C15 1.390(4) . ?
C15 C16 1.383(4) . ?
C16 C17 1.403(4) . ?
C16 C19 1.501(4) . ?
C17 C18 1.384(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N2 180.00(14) 3_756 . ?
N2 Cu1 N1 88.10(9) 3_756 3_756 ?
N2 Cu1 N1 91.90(9) . 3_756 ?
N2 Cu1 N1 91.90(9) 3_756 . ?
N2 Cu1 N1 88.10(9) . . ?
N1 Cu1 N1 180.000(1) 3_756 . ?
N2 Cu1 N3 75.38(9) 3_756 3_756 ?
N2 Cu1 N3 104.62(9) . 3_756 ?
N1 Cu1 N3 72.22(8) 3_756 3_756 ?
N1 Cu1 N3 107.78(8) . 3_756 ?
N2 Cu1 N3 104.62(9) 3_756 . ?
N2 Cu1 N3 75.38(9) . . ?
N1 Cu1 N3 107.78(8) 3_756 . ?
N1 Cu1 N3 72.22(8) . . ?
N3 Cu1 N3 180.0 3_756 . ?
O7 Cl1 O6 110.21(18) . . ?
O7 Cl1 O4 107.83(19) . . ?
O6 Cl1 O4 107.84(19) . . ?
O7 Cl1 O5 111.9(2) . . ?
O6 Cl1 O5 110.47(19) . . ?
O4 Cl1 O5 108.45(19) . . ?
C6 O1 C12 116.7(2) . . ?
C5 N1 C1 118.7(2) . . ?
C5 N1 Cu1 117.71(17) . . ?
C1 N1 Cu1 123.57(19) . . ?
C7 N2 C11 119.2(2) . . ?
C7 N2 Cu1 117.62(18) . . ?
C11 N2 Cu1 122.76(19) . . ?
N4 N3 C6 112.6(2) . . ?
N4 N3 Cu1 142.75(18) . . ?
C6 N3 Cu1 93.40(14) . . ?
N3 N4 C13 114.3(2) . . ?
N1 C1 C2 121.6(3) . . ?
C3 C2 C1 119.3(3) . . ?
C2 C3 C4 119.2(3) . . ?
C5 C4 C3 118.3(3) . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 C6 114.3(2) . . ?
C4 C5 C6 122.7(2) . . ?
O1 C6 N3 116.1(2) . . ?
O1 C6 C5 108.0(2) . . ?
N3 C6 C5 103.0(2) . . ?
O1 C6 C7 114.5(2) . . ?
N3 C6 C7 107.3(2) . . ?
C5 C6 C7 106.9(2) . . ?
N2 C7 C8 122.6(3) . . ?
N2 C7 C6 115.1(2) . . ?
C8 C7 C6 122.2(3) . . ?
C7 C8 C9 118.5(3) . . ?
C8 C9 C10 119.6(3) . . ?
C9 C10 C11 118.7(3) . . ?
N2 C11 C10 121.4(3) . . ?
C18 C13 C14 121.2(3) . . ?
C18 C13 N4 123.5(3) . . ?
C14 C13 N4 115.2(2) . . ?
C15 C14 C13 119.0(3) . . ?
C16 C15 C14 120.2(3) . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 C19 119.9(3) . . ?
C17 C16 C19 119.7(3) . . ?
C18 C17 C16 119.5(3) . . ?
C17 C18 C13 119.6(3) . . ?
O3 C19 O2 125.0(3) . . ?
O3 C19 C16 122.1(3) . . ?
O2 C19 C16 112.9(3) . . ?

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
O2 H1O O8 0.84 1.85(3) 2.625(4) 153(6) .
O8 H2O O3 0.84 2.111(17) 2.837(4) 144(3) 3_666
O8 H3O O5 0.84 1.912(8) 2.746(4) 172(5) .

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.103



_database_code_depnum_ccdc_archive 'CCDC 925297'
