# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 983271'


#Added by publCIF



_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;




_audit_creation_date             2014-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H46 Cu2 N14, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C27 H50 Cl2 Cu2 N14 O10'
_chemical_formula_weight         928.79
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.3240(4)
_cell_length_b                   10.0650(3)
_cell_length_c                   15.2650(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.552(2)
_cell_angle_gamma                90
_cell_volume                     1891.61(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4511
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.5123
_exptl_absorpt_correction_T_max  0.5195
_exptl_absorpt_correction_T_ave  0.5165
_exptl_absorpt_coefficient_mu    1.338
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            8541
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.079
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5281
_reflns_number_total             6643
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack ,Otwinowski & Minor 1997.'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo & Scalepack ,Otwinowski & Minor 1997.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    Sir92
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 2072 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.007(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         6643
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+2.2814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1193
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  O(H,H) groups
2. Restrained distances
 O2-H2C = O2-H2D
 0.82 with sigma of 0.02
 O1-H1C = O1-H1D
 0.82 with sigma of 0.02
 N11-H11
 0.9 with sigma of 0.02
 H14-N14
 0.9 with sigma of 0.02
 H16B-H17B
 2.2 with sigma of 0.01
 C18-C17
 1.5 with sigma of 0.02
 C18B-C17B
 1.5 with sigma of 0.02
3. Rigid bond restraints
 N10, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O22
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C13 \\sim C12: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.04
C15 \\sim C16 \\sim C18 \\sim C17 \\sim N10: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.2
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: H10(0.5) H10A(0.5) C18(0.5) H18A(0.5) H18B(0.5) O23(0.5) O22(0.5)
 O21(0.5) C17(0.5) H17A(0.5) H17B(0.5) C18B(0.5) H18C(0.5) H18D(0.5) O23B(0.5)
 O22B(0.5) O21B(0.5) C17B(0.5) H17C(0.5) H17D(0.5)
6.a Riding coordinates:
 N2(H2), N13(H13), C25(H25A,H25B), N5(H5), C21(H21A,H21B), C14(H14A), C20(H20A,
 H20B), C23(H23), C1(H1A,H1B), C19(H19A,H19B), N7(H7), C26(H26A,H26B), C2(H2A,
 H2B), C11(H11A,H11B), C5(H5A), C9(H9A,H9B), C27(H27A,H27B), C3(H3A,H3B),
 C10(H10B,H10C), C12(H12A,H12B), C7(H7A,H7B), C16(H16A,H16B)
6.b Rotating group with stretchable bonds:
 N11(H11), N14(H14), O2(H2C,H2D), O1(H1C,H1D)
6.c Ternary CH refined with riding coordinates:
 N10(H10), N10(H10A)
6.d Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C18(H18A,H18B), C17(H17A,H17B), C18B(H18C,H18D), C17B(H17C,H17D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48006(7) 0.33906(9) 0.36176(6) 0.0400(2) Uani 1 1 d . . . . .
Cu2 Cu 0.77126(9) 0.18418(12) 0.32687(7) 0.0542(3) Uani 1 1 d . . . . .
Cl1 Cl 0.0864(2) 0.8480(4) 0.23972(16) 0.0745(7) Uani 1 1 d . . . . .
N3 N 0.5286(5) 0.1988(7) 0.2860(4) 0.0430(16) Uani 1 1 d . . . . .
N4 N 0.6281(6) 0.1455(8) 0.2759(5) 0.0521(19) Uani 1 1 d . . . . .
N9 N 0.6187(5) 0.3568(7) 0.4256(4) 0.0427(16) Uani 1 1 d . . . . .
N2 N 0.3270(6) 0.2652(8) 0.3158(5) 0.0495(18) Uani 1 1 d . . . . .
H2 H 0.2943 0.2239 0.3648 0.059 Uiso 1 1 d R . . . .
N8 N 0.7173(6) 0.2957(8) 0.4170(4) 0.0500(19) Uani 1 1 d . . . . .
N12 N 0.6319(6) 0.8236(7) -0.0231(4) 0.0485(16) Uani 1 1 d . . . . .
N13 N 0.7407(6) 0.7924(7) -0.0204(5) 0.0504(18) Uani 1 1 d . . . . .
H13 H 0.8040 0.8350 -0.0238 0.061 Uiso 1 1 d R . . . .
N1 N 0.4203(5) 0.5169(7) 0.2757(4) 0.0404(15) Uani 1 1 d . . . . .
N10 N 0.4344(7) 0.4642(8) 0.4610(5) 0.0548(19) Uani 1 1 d . U . . .
H10 H 0.3604 0.4496 0.4799 0.066 Uiso 0.5 1 calc R . P A 1
H10A H 0.3789 0.4103 0.4883 0.066 Uiso 0.5 1 calc R . P B 2
N11 N 0.4240(6) 0.6279(7) 0.0685(5) 0.0507(18) Uani 1 1 d D . . . .
H11 H 0.425(7) 0.540(3) 0.066(3) 0.061 Uiso 1 1 d DGR . . . .
N14 N 0.8810(6) 0.5004(8) 0.0649(5) 0.0549(19) Uani 1 1 d D . . . .
H14 H 0.836(6) 0.433(5) 0.048(3) 0.066 Uiso 1 1 d DGR . . . .
C25 C 0.8718(7) 0.6045(10) 0.0014(7) 0.060(2) Uani 1 1 d . . . . .
H25A H 0.8915 0.5717 -0.0548 0.073 Uiso 1 1 d R . . . .
H25B H 0.9195 0.6758 0.0192 0.073 Uiso 1 1 d R . . . .
N5 N 0.8108(8) 0.0423(9) 0.2350(6) 0.069(3) Uani 1 1 d . . . . .
H5 H 0.8705 -0.0122 0.2558 0.082 Uiso 1 1 d R . . . .
C24 C 0.7588(7) 0.6615(9) -0.0098(5) 0.047(2) Uani 1 1 d . . . . .
C15 C 0.6200(8) 0.4136(10) 0.5057(6) 0.059(2) Uani 1 1 d . . . . .
C4 C 0.4540(8) 0.1194(8) 0.2460(6) 0.049(2) Uani 1 1 d . . . . .
N6 N 0.8685(5) 0.3202(8) 0.2402(4) 0.0497(18) Uani 1 1 d . . . . .
C21 C 0.4623(7) 0.7010(10) -0.0073(6) 0.052(2) Uani 1 1 d . . . . .
H21A H 0.4369 0.7910 -0.0054 0.062 Uiso 1 1 d R . . . .
H21B H 0.4348 0.6594 -0.0604 0.062 Uiso 1 1 d R . . . .
C22 C 0.5832(6) 0.7069(9) -0.0134(5) 0.0432(19) Uani 1 1 d . . . . .
C14 C 0.7195(9) 0.3933(10) 0.5475(6) 0.065(3) Uani 1 1 d . . . . .
H14A H 0.7345 0.4308 0.6046 0.078 Uiso 1 1 d R . . . .
C20 C 0.4775(8) 0.6686(10) 0.1513(6) 0.061(2) Uani 1 1 d . . . . .
H20A H 0.4319 0.7296 0.1811 0.073 Uiso 1 1 d R . . . .
H20B H 0.5451 0.7110 0.1398 0.073 Uiso 1 1 d R . . . .
C13 C 0.7780(7) 0.3171(12) 0.4913(6) 0.060(2) Uani 1 1 d . . . . .
C23 C 0.6592(7) 0.6028(10) -0.0056(6) 0.055(2) Uani 1 1 d . . . . .
H23 H 0.6554 0.5081 0.0008 0.066 Uiso 1 1 d R . . . .
C1 C 0.3208(7) 0.4705(10) 0.2283(6) 0.051(2) Uani 1 1 d . . . . .
H1A H 0.3407 0.4262 0.1756 0.061 Uiso 1 1 d R . . . .
H1B H 0.2757 0.5456 0.2133 0.061 Uiso 1 1 d R . . . .
C8 C 0.8412(11) 0.1176(12) 0.1544(8) 0.080(3) Uani 1 1 d . . . . .
H8A H 0.8766 0.0575 0.1150 0.096 Uiso 1 1 calc R . . . .
H8B H 0.7757 0.1504 0.1242 0.096 Uiso 1 1 calc R . . . .
C6 C 0.6130(9) 0.0327(9) 0.2278(6) 0.056(2) Uani 1 1 d . U . . .
C19 C 0.5038(7) 0.5552(9) 0.2164(6) 0.052(2) Uani 1 1 d . . . . .
H19A H 0.5208 0.4800 0.1808 0.063 Uiso 1 1 d R . . . .
H19B H 0.5677 0.5826 0.2499 0.063 Uiso 1 1 d R . . . .
N7 N 0.9136(6) 0.1942(12) 0.4082(5) 0.076(3) Uani 1 1 d . . . . .
H7 H 0.9379 0.1053 0.4205 0.091 Uiso 1 1 d R . . . .
C26 C 0.8458(8) 0.5382(11) 0.1547(7) 0.064(3) Uani 1 1 d . . . . .
H26A H 0.7917 0.6066 0.1484 0.077 Uiso 1 1 d R . . . .
H26B H 0.9070 0.5709 0.1893 0.077 Uiso 1 1 d R . . . .
C2 C 0.2558(7) 0.3738(10) 0.2831(6) 0.059(3) Uani 1 1 d . . . . .
H2A H 0.2266 0.4209 0.3314 0.071 Uiso 1 1 d R . . . .
H2B H 0.1974 0.3372 0.2470 0.071 Uiso 1 1 d R . . . .
C11 C 0.9971(9) 0.2657(14) 0.3626(7) 0.081(3) Uani 1 1 d . U . . .
H11A H 1.0360 0.2038 0.3279 0.097 Uiso 1 1 d R . . . .
H11B H 1.0465 0.3069 0.4048 0.097 Uiso 1 1 d R . . . .
C5 C 0.5068(9) 0.0153(9) 0.2069(7) 0.063(3) Uani 1 1 d . U . . .
H5A H 0.4646 -0.0499 0.1745 0.076 Uiso 1 1 d R . . . .
C9 C 0.9136(9) 0.2297(11) 0.1751(7) 0.067(3) Uani 1 1 d . . . . .
H9A H 0.9814 0.1938 0.1977 0.081 Uiso 1 1 d R . . . .
H9B H 0.9250 0.2768 0.1216 0.081 Uiso 1 1 d R . . . .
C27 C 0.7981(7) 0.4248(10) 0.2037(6) 0.054(2) Uani 1 1 d . . . . .
H27A H 0.7617 0.4674 0.2504 0.065 Uiso 1 1 d R . . . .
H27B H 0.7453 0.3858 0.1633 0.065 Uiso 1 1 d R . . . .
C3 C 0.3383(7) 0.1595(10) 0.2491(7) 0.062(3) Uani 1 1 d . . . . .
H3A H 0.3147 0.1956 0.1932 0.074 Uiso 1 1 d R . . . .
H3B H 0.2938 0.0845 0.2625 0.074 Uiso 1 1 d R . . . .
C10 C 0.9534(8) 0.3717(12) 0.3025(7) 0.072(3) Uani 1 1 d . U . . .
H10B H 0.9236 0.4405 0.3378 0.086 Uiso 1 1 d R . . . .
H10C H 1.0121 0.4071 0.2705 0.086 Uiso 1 1 d R . . . .
O12 O 0.1878(8) 0.8766(12) 0.2073(7) 0.136(5) Uani 1 1 d . . . . .
O13 O 0.0585(10) 0.9450(12) 0.3019(7) 0.131(4) Uani 1 1 d . . . . .
C12 C 0.8876(9) 0.2517(15) 0.4959(7) 0.083(3) Uani 1 1 d . . . . .
H12A H 0.8891 0.1837 0.5400 0.099 Uiso 1 1 d R . . . .
H12B H 0.9410 0.3181 0.5112 0.099 Uiso 1 1 d R . . . .
C7 C 0.7161(10) -0.0430(11) 0.2118(8) 0.076(3) Uani 1 1 d . . . . .
H7A H 0.7195 -0.1196 0.2493 0.091 Uiso 1 1 d R . . . .
H7B H 0.7177 -0.0709 0.1517 0.091 Uiso 1 1 d R . . . .
O14 O 0.0069(8) 0.8393(14) 0.1701(6) 0.128(3) Uani 1 1 d . . . . .
Cl2 Cl 0.2185(2) 0.2588(3) 0.56956(18) 0.0774(8) Uani 1 1 d . U . . .
O24 O 0.1896(14) 0.3900(14) 0.5680(11) 0.193(8) Uani 1 1 d . . . . .
C16 C 0.5167(10) 0.4744(12) 0.5331(7) 0.082(3) Uani 1 1 d . U . . .
H16A H 0.4925 0.4357 0.5863 0.099 Uiso 1 1 d R . . . .
H16B H 0.5312 0.5672 0.5423 0.099 Uiso 1 1 d DR . . . .
C18 C 0.387(4) 0.617(5) 0.334(2) 0.049(7) Uani 0.5 1 d D . P C 1
H18A H 0.3116 0.6036 0.3467 0.059 Uiso 0.5 1 calc R . P C 1
H18B H 0.3944 0.7032 0.3072 0.059 Uiso 0.5 1 calc R . P C 1
O23 O 0.1245(15) 0.156(2) 0.552(2) 0.112(7) Uani 0.5 1 d . . P D 1
O22 O 0.272(2) 0.194(2) 0.6451(11) 0.101(6) Uani 0.5 1 d . U P D 1
O21 O 0.284(3) 0.242(4) 0.500(2) 0.131(14) Uani 0.5 1 d . . P D 1
C17 C 0.4547(18) 0.6123(18) 0.4179(9) 0.052(4) Uani 0.5 1 d D U P C 1
H17A H 0.4326 0.6817 0.4574 0.063 Uiso 0.5 1 calc R . P C 1
H17B H 0.5309 0.6246 0.4065 0.063 Uiso 0.5 1 calc DR . P C 1
C18B C 0.410(4) 0.630(5) 0.3456(19) 0.053(9) Uani 0.5 1 d D . P C 2
H18C H 0.4793 0.6737 0.3561 0.064 Uiso 0.5 1 calc R . P C 2
H18D H 0.3579 0.6965 0.3236 0.064 Uiso 0.5 1 calc R . P C 2
O23B O 0.217(4) 0.211(4) 0.488(2) 0.156(16) Uani 0.5 1 d . . P D 2
O22B O 0.155(3) 0.214(5) 0.622(2) 0.219(19) Uani 0.5 1 d . . P D 2
O21B O 0.3259(18) 0.265(3) 0.602(3) 0.166(12) Uani 0.5 1 d . . P D 2
C17B C 0.3719(19) 0.5726(19) 0.4294(11) 0.057(5) Uani 0.5 1 d D . P C 2
H17C H 0.3735 0.6416 0.4738 0.069 Uiso 0.5 1 calc R . P C 2
H17D H 0.2971 0.5440 0.4202 0.069 Uiso 0.5 1 calc R . P C 2
O2 O 0.2109(6) 0.7329(8) 0.0447(5) 0.080(2) Uani 1 1 d D . . . .
H2C H 0.2729(17) 0.7137(9) 0.0552(5) 0.096 Uiso 1 1 d DGR . . . .
H2D H 0.1869(8) 0.7368(8) 0.0960(14) 0.096 Uiso 1 1 d DGR . . . .
O1 O 0.1081(6) 0.4764(8) 0.0688(6) 0.081(2) Uani 1 1 d D . . . .
H1C H 0.0628(13) 0.5178(13) 0.0925(8) 0.097 Uiso 1 1 d DGR . . . .
H1D H 0.1475(11) 0.5352(17) 0.0506(7) 0.097 Uiso 1 1 d DGR . . . .
O11 O 0.1000(10) 0.7230(11) 0.2792(8) 0.128(4) 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 N3 1.936(7) . ?
Cu1 N9 1.937(6) . ?
Cu1 N2 2.118(7) . ?
Cu1 N1 2.320(7) . ?
Cu1 N10 2.067(7) . ?
Cu2 N4 1.935(8) . ?
Cu2 N8 1.918(7) . ?
Cu2 N5 2.075(9) . ?
Cu2 N6 2.281(8) . ?
Cu2 N7 2.106(8) . ?
Cl1 O12 1.395(9) . ?
Cl1 O13 1.414(9) . ?
Cl1 O14 1.416(8) . ?
Cl1 O11 1.402(11) . ?
N3 N4 1.354(10) . ?
N3 C4 1.344(11) . ?
N4 C6 1.360(12) . ?
N9 N8 1.373(10) . ?
N9 C15 1.350(11) . ?
N2 H2 0.9600 . ?
N2 C2 1.475(12) . ?
N2 C3 1.484(12) . ?
N8 C13 1.347(11) . ?
N12 N13 1.376(10) . ?
N12 C22 1.330(11) . ?
N13 H13 0.8938 . ?
N13 C24 1.345(11) . ?
N1 C1 1.472(11) . ?
N1 C19 1.452(11) . ?
N1 C18 1.42(5) . ?
N1 C18B 1.57(5) . ?
N10 H10 0.9800 . ?
N10 H10A 0.9800 . ?
N10 C16 1.466(13) . ?
N10 C17 1.654(19) . ?
N10 C17B 1.409(19) . ?
N11 H11 0.89(3) . ?
N11 C21 1.467(11) . ?
N11 C20 1.458(12) . ?
N14 H14 0.91(3) . ?
N14 H14 0.91(3) . ?
N14 C25 1.428(12) . ?
N14 C26 1.506(13) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9597 . ?
C25 C24 1.508(12) . ?
N5 H5 0.9600 . ?
N5 C8 1.507(14) . ?
N5 C7 1.479(15) . ?
C24 C23 1.366(12) . ?
C15 C14 1.373(14) . ?
C15 C16 1.489(15) . ?
C4 C5 1.382(14) . ?
C4 C3 1.486(13) . ?
N6 C9 1.476(12) . ?
N6 C27 1.459(11) . ?
N6 C10 1.476(12) . ?
C21 H21A 0.9598 . ?
C21 H21B 0.9603 . ?
C21 C22 1.498(11) . ?
C22 C23 1.407(12) . ?
C14 H14A 0.9600 . ?
C14 C13 1.377(14) . ?
C20 H20A 0.9603 . ?
C20 H20B 0.9599 . ?
C20 C19 1.539(14) . ?
C13 C12 1.502(14) . ?
C23 H23 0.9598 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9599 . ?
C1 C2 1.533(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.463(16) . ?
C6 C5 1.345(14) . ?
C6 C7 1.511(14) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9598 . ?
N7 H7 0.9601 . ?
N7 C11 1.458(13) . ?
N7 C12 1.506(13) . ?
C26 H26A 0.9603 . ?
C26 H26B 0.9600 . ?
C26 C27 1.499(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9598 . ?
C11 H11A 0.9598 . ?
C11 H11B 0.9599 . ?
C11 C10 1.492(15) . ?
C5 H5A 0.9604 . ?
C9 H9A 0.9599 . ?
C9 H9B 0.9601 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9599 . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9602 . ?
C10 H10B 0.9602 . ?
C10 H10C 0.9598 . ?
C12 H12A 0.9597 . ?
C12 H12B 0.9601 . ?
C7 H7A 0.9601 . ?
C7 H7B 0.9600 . ?
Cl2 O24 1.367(12) . ?
Cl2 O23 1.57(2) . ?
Cl2 O22 1.454(17) . ?
Cl2 O21 1.36(3) . ?
Cl2 O23B 1.33(3) . ?
Cl2 O22B 1.23(2) . ?
Cl2 O21B 1.39(2) . ?
C16 H16A 0.9601 . ?
C16 H16B 0.9601 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.49(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C18B C17B 1.50(3) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
O2 H2C 0.80(2) . ?
O2 H2D 0.85(2) . ?
O1 H1C 0.80(2) . ?
O1 H1D 0.82(2) . ?

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
N3 Cu1 N9 94.5(3) . . ?
N3 Cu1 N2 80.8(3) . . ?
N3 Cu1 N1 108.8(3) . . ?
N3 Cu1 N10 169.5(3) . . ?
N9 Cu1 N2 162.1(3) . . ?
N9 Cu1 N1 117.7(3) . . ?
N9 Cu1 N10 80.7(3) . . ?
N2 Cu1 N1 80.1(3) . . ?
N10 Cu1 N2 100.9(3) . . ?
N10 Cu1 N1 81.7(3) . . ?
N4 Cu2 N5 80.1(4) . . ?
N4 Cu2 N6 112.4(3) . . ?
N4 Cu2 N7 165.2(3) . . ?
N8 Cu2 N4 93.9(3) . . ?
N8 Cu2 N5 170.9(3) . . ?
N8 Cu2 N6 105.8(3) . . ?
N8 Cu2 N7 81.7(3) . . ?
N5 Cu2 N6 82.9(3) . . ?
N5 Cu2 N7 102.5(4) . . ?
N7 Cu2 N6 82.4(3) . . ?
O12 Cl1 O13 110.1(7) . . ?
O12 Cl1 O14 110.3(7) . . ?
O12 Cl1 O11 104.2(8) . . ?
O13 Cl1 O14 111.5(7) . . ?
O11 Cl1 O13 111.0(7) . . ?
O11 Cl1 O14 109.4(8) . . ?
N4 N3 Cu1 131.5(5) . . ?
C4 N3 Cu1 118.8(6) . . ?
C4 N3 N4 108.5(7) . . ?
N3 N4 Cu2 133.5(6) . . ?
N3 N4 C6 106.8(8) . . ?
C6 N4 Cu2 119.0(6) . . ?
N8 N9 Cu1 132.5(5) . . ?
C15 N9 Cu1 118.0(6) . . ?
C15 N9 N8 107.5(7) . . ?
Cu1 N2 H2 107.0 . . ?
C2 N2 Cu1 111.1(5) . . ?
C2 N2 H2 108.7 . . ?
C2 N2 C3 111.8(7) . . ?
C3 N2 Cu1 111.7(5) . . ?
C3 N2 H2 106.2 . . ?
N9 N8 Cu2 131.8(5) . . ?
C13 N8 Cu2 120.0(6) . . ?
C13 N8 N9 108.0(7) . . ?
C22 N12 N13 103.8(7) . . ?
N12 N13 H13 137.9 . . ?
C24 N13 N12 112.5(7) . . ?
C24 N13 H13 109.6 . . ?
C1 N1 Cu1 105.7(5) . . ?
C1 N1 C18B 118.0(18) . . ?
C19 N1 Cu1 110.0(5) . . ?
C19 N1 C1 112.0(7) . . ?
C19 N1 C18B 108.3(14) . . ?
C18 N1 Cu1 106.4(14) . . ?
C18 N1 C1 106.2(17) . . ?
C18 N1 C19 115.9(17) . . ?
C18B N1 Cu1 102.2(15) . . ?
Cu1 N10 H10 114.3 . . ?
Cu1 N10 H10A 101.1 . . ?
C16 N10 Cu1 113.0(6) . . ?
C16 N10 H10 114.3 . . ?
C16 N10 H10A 101.1 . . ?
C16 N10 C17 97.1(9) . . ?
C17 N10 Cu1 101.9(6) . . ?
C17 N10 H10 114.3 . . ?
C17B N10 Cu1 112.5(8) . . ?
C17B N10 H10A 101.1 . . ?
C17B N10 C16 123.5(11) . . ?
C21 N11 H11 117.9 . . ?
C20 N11 H11 107.9 . . ?
C20 N11 C21 113.2(7) . . ?
H14 N14 C25 108.5 . . ?
H14 N14 C26 104.7 . . ?
C25 N14 H14 108.5 . . ?
C25 N14 C26 114.5(8) . . ?
C26 N14 H14 104.7 . . ?
N14 C25 H25A 109.7 . . ?
N14 C25 H25B 109.1 . . ?
N14 C25 C24 113.7(7) . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25A 107.4 . . ?
C24 C25 H25B 107.4 . . ?
Cu2 N5 H5 111.7 . . ?
C8 N5 Cu2 106.2(6) . . ?
C8 N5 H5 110.1 . . ?
C7 N5 Cu2 110.8(6) . . ?
C7 N5 H5 109.4 . . ?
C7 N5 C8 108.6(10) . . ?
N13 C24 C25 122.3(8) . . ?
N13 C24 C23 106.5(8) . . ?
C23 C24 C25 131.0(8) . . ?
N9 C15 C14 109.4(9) . . ?
N9 C15 C16 116.9(8) . . ?
C14 C15 C16 133.5(9) . . ?
N3 C4 C5 108.8(8) . . ?
N3 C4 C3 117.5(8) . . ?
C5 C4 C3 133.6(8) . . ?
C9 N6 Cu2 104.1(6) . . ?
C9 N6 C10 111.9(8) . . ?
C27 N6 Cu2 109.6(5) . . ?
C27 N6 C9 115.1(7) . . ?
C27 N6 C10 112.7(8) . . ?
C10 N6 Cu2 102.3(6) . . ?
N11 C21 H21A 109.4 . . ?
N11 C21 H21B 109.5 . . ?
N11 C21 C22 115.2(7) . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21A 107.0 . . ?
C22 C21 H21B 106.2 . . ?
N12 C22 C21 119.8(7) . . ?
N12 C22 C23 111.4(7) . . ?
C23 C22 C21 128.7(8) . . ?
C15 C14 H14A 119.7 . . ?
C15 C14 C13 106.0(8) . . ?
C13 C14 H14A 134.4 . . ?
N11 C20 H20A 109.8 . . ?
N11 C20 H20B 109.2 . . ?
N11 C20 C19 115.2(8) . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20A 106.3 . . ?
C19 C20 H20B 106.8 . . ?
N8 C13 C14 109.1(8) . . ?
N8 C13 C12 115.7(9) . . ?
C14 C13 C12 135.2(8) . . ?
C24 C23 C22 105.7(8) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 135.4 . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.1(7) . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.6 . . ?
N5 C8 H8A 109.1 . . ?
N5 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 N5 112.5(10) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
N4 C6 C7 114.4(10) . . ?
C5 C6 N4 110.2(8) . . ?
C5 C6 C7 135.5(10) . . ?
N1 C19 C20 117.7(8) . . ?
N1 C19 H19A 108.8 . . ?
N1 C19 H19B 109.4 . . ?
C20 C19 H19A 105.3 . . ?
C20 C19 H19B 105.9 . . ?
H19A C19 H19B 109.5 . . ?
Cu2 N7 H7 108.3 . . ?
C11 N7 Cu2 109.3(6) . . ?
C11 N7 H7 109.4 . . ?
C11 N7 C12 114.7(10) . . ?
C12 N7 Cu2 109.8(6) . . ?
C12 N7 H7 105.2 . . ?
N14 C26 H26A 108.5 . . ?
N14 C26 H26B 109.7 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 N14 113.4(9) . . ?
C27 C26 H26A 108.1 . . ?
C27 C26 H26B 107.6 . . ?
N2 C2 C1 109.7(7) . . ?
N2 C2 H2A 110.1 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 109.5 . . ?
N7 C11 H11A 108.8 . . ?
N7 C11 H11B 109.5 . . ?
N7 C11 C10 113.8(9) . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11A 107.5 . . ?
C10 C11 H11B 107.8 . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 C4 105.7(8) . . ?
C6 C5 H5A 135.2 . . ?
N6 C9 H9A 109.7 . . ?
N6 C9 H9B 110.0 . . ?
C8 C9 N6 112.1(8) . . ?
C8 C9 H9A 107.5 . . ?
C8 C9 H9B 108.0 . . ?
H9A C9 H9B 109.5 . . ?
N6 C27 C26 120.0(8) . . ?
N6 C27 H27A 109.2 . . ?
N6 C27 H27B 109.0 . . ?
C26 C27 H27A 103.7 . . ?
C26 C27 H27B 105.1 . . ?
H27A C27 H27B 109.5 . . ?
N2 C3 C4 109.6(7) . . ?
N2 C3 H3A 107.7 . . ?
N2 C3 H3B 110.2 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 110.6 . . ?
H3A C3 H3B 109.5 . . ?
N6 C10 C11 111.8(9) . . ?
N6 C10 H10B 109.7 . . ?
N6 C10 H10C 109.3 . . ?
C11 C10 H10B 107.9 . . ?
C11 C10 H10C 108.6 . . ?
H10B C10 H10C 109.5 . . ?
C13 C12 N7 110.7(8) . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 108.2 . . ?
N7 C12 H12A 110.6 . . ?
N7 C12 H12B 108.3 . . ?
H12A C12 H12B 109.5 . . ?
N5 C7 C6 109.2(9) . . ?
N5 C7 H7A 108.0 . . ?
N5 C7 H7B 110.4 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 110.8 . . ?
H7A C7 H7B 109.5 . . ?
O24 Cl2 O23 116.5(11) . . ?
O24 Cl2 O22 123.6(11) . . ?
O24 Cl2 O21B 101.9(16) . . ?
O22 Cl2 O23 98.3(14) . . ?
O21 Cl2 O24 105.5(19) . . ?
O21 Cl2 O23 103.9(16) . . ?
O21 Cl2 O22 107(2) . . ?
O23B Cl2 O24 109.8(18) . . ?
O23B Cl2 O21B 109(2) . . ?
O22B Cl2 O24 101(2) . . ?
O22B Cl2 O23B 119(3) . . ?
O22B Cl2 O21B 114(3) . . ?
N10 C16 C15 109.4(8) . . ?
N10 C16 H16A 112.1 . . ?
N10 C16 H16B 107.2 . . ?
C15 C16 H16A 111.9 . . ?
C15 C16 H16B 106.6 . . ?
H16A C16 H16B 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
N1 C18 C17 111(3) . . ?
H18A C18 H18B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
N10 C17 H17A 110.5 . . ?
N10 C17 H17B 110.5 . . ?
C18 C17 N10 106(2) . . ?
C18 C17 H17A 110.5 . . ?
C18 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
N1 C18B H18C 109.8 . . ?
N1 C18B H18D 109.8 . . ?
H18C C18B H18D 108.2 . . ?
C17B C18B N1 110(3) . . ?
C17B C18B H18C 109.8 . . ?
C17B C18B H18D 109.8 . . ?
N10 C17B C18B 114(3) . . ?
N10 C17B H17C 108.7 . . ?
N10 C17B H17D 108.7 . . ?
C18B C17B H17C 108.7 . . ?
C18B C17B H17D 108.7 . . ?
H17C C17B H17D 107.6 . . ?
H2C O2 H2D 101.2 . . ?
H1C O1 H1D 102.3 . . ?

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
N2 H2 O21 0.96 2.09 2.90(3) 141.4 .
N2 H2 O23B 0.96 2.15 3.06(3) 157.7 .
N13 H13 O1 0.89 1.93 2.751(10) 151.4 2_655
N10 H10A O21 0.98 2.07 2.98(3) 154.0 .
N11 H11 N12 0.89 2.37 3.208(10) 157.5 2_645
N14 H14 O2 0.91 2.51 3.340(12) 151.9 2_645
N5 H5 O13 0.96 2.43 3.322(14) 154.6 1_645
O2 H2C N11 0.80 2.05 2.839(10) 167.9 .
O2 H2D O12 0.85 2.21 2.899(12) 138.5 .
O1 H1C N14 0.80 2.27 2.808(10) 125.6 1_455
O1 H1D O2 0.82 2.14 2.907(11) 154.9 .

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
Cu1 N3 N4 Cu2 -2.7(12) . . . . ?
Cu1 N3 N4 C6 167.8(6) . . . . ?
Cu1 N3 C4 C5 -170.8(6) . . . . ?
Cu1 N3 C4 C3 11.2(11) . . . . ?
Cu1 N9 N8 Cu2 11.3(12) . . . . ?
Cu1 N9 N8 C13 -163.8(7) . . . . ?
Cu1 N9 C15 C14 167.9(7) . . . . ?
Cu1 N9 C15 C16 -8.1(12) . . . . ?
Cu1 N2 C2 C1 42.9(9) . . . . ?
Cu1 N2 C3 C4 10.3(9) . . . . ?
Cu1 N1 C1 C2 33.9(8) . . . . ?
Cu1 N1 C19 C20 177.8(6) . . . . ?
Cu1 N1 C18 C17 32(3) . . . . ?
Cu1 N1 C18B C17B -35(3) . . . . ?
Cu1 N10 C16 C15 11.9(11) . . . . ?
Cu1 N10 C17 C18 57(2) . . . . ?
Cu1 N10 C17B C18B -40(2) . . . . ?
Cu2 N4 C6 C5 172.7(6) . . . . ?
Cu2 N4 C6 C7 -6.4(11) . . . . ?
Cu2 N8 C13 C14 -176.5(6) . . . . ?
Cu2 N8 C13 C12 1.5(12) . . . . ?
Cu2 N5 C8 C9 45.3(11) . . . . ?
Cu2 N5 C7 C6 25.4(10) . . . . ?
Cu2 N6 C9 C8 32.2(10) . . . . ?
Cu2 N6 C27 C26 171.4(7) . . . . ?
Cu2 N6 C10 C11 41.4(9) . . . . ?
Cu2 N7 C11 C10 32.4(13) . . . . ?
Cu2 N7 C12 C13 -15.1(13) . . . . ?
N3 N4 C6 C5 0.6(10) . . . . ?
N3 N4 C6 C7 -178.4(8) . . . . ?
N3 C4 C5 C6 2.3(11) . . . . ?
N3 C4 C3 N2 -13.9(11) . . . . ?
N4 N3 C4 C5 -2.0(10) . . . . ?
N4 N3 C4 C3 180.0(7) . . . . ?
N4 C6 C5 C4 -1.8(11) . . . . ?
N4 C6 C7 N5 -13.4(12) . . . . ?
N9 N8 C13 C14 -0.8(10) . . . . ?
N9 N8 C13 C12 177.2(9) . . . . ?
N9 C15 C14 C13 -2.4(11) . . . . ?
N9 C15 C16 N10 -3.1(14) . . . . ?
N8 N9 C15 C14 1.9(11) . . . . ?
N8 N9 C15 C16 -174.0(9) . . . . ?
N8 C13 C12 N7 9.8(15) . . . . ?
N12 N13 C24 C25 -175.6(8) . . . . ?
N12 N13 C24 C23 0.3(10) . . . . ?
N12 C22 C23 C24 0.9(10) . . . . ?
N13 N12 C22 C21 176.2(7) . . . . ?
N13 N12 C22 C23 -0.7(9) . . . . ?
N13 C24 C23 C22 -0.7(10) . . . . ?
N1 C1 C2 N2 -52.6(10) . . . . ?
N1 C18 C17 N10 -61(3) . . . . ?
N1 C18B C17B N10 52(3) . . . . ?
N11 C21 C22 N12 -127.9(8) . . . . ?
N11 C21 C22 C23 48.3(12) . . . . ?
N11 C20 C19 N1 -87.3(10) . . . . ?
N14 C25 C24 N13 140.1(9) . . . . ?
N14 C25 C24 C23 -34.7(15) . . . . ?
N14 C26 C27 N6 73.6(11) . . . . ?
H14 N14 C25 C24 60.2 . . . . ?
H14 N14 C26 C27 29.7 . . . . ?
C25 N14 C26 C27 148.4(8) . . . . ?
C25 C24 C23 C22 174.8(9) . . . . ?
N5 C8 C9 N6 -54.4(12) . . . . ?
C15 N9 N8 Cu2 174.3(7) . . . . ?
C15 N9 N8 C13 -0.7(10) . . . . ?
C15 C14 C13 N8 1.9(11) . . . . ?
C15 C14 C13 C12 -175.5(13) . . . . ?
C4 N3 N4 Cu2 -169.6(7) . . . . ?
C4 N3 N4 C6 0.9(9) . . . . ?
C21 N11 C20 C19 -141.2(8) . . . . ?
C21 C22 C23 C24 -175.6(8) . . . . ?
C22 N12 N13 C24 0.2(9) . . . . ?
C14 C15 C16 N10 -177.8(11) . . . . ?
C14 C13 C12 N7 -173.0(11) . . . . ?
C20 N11 C21 C22 49.8(10) . . . . ?
C1 N1 C19 C20 60.5(10) . . . . ?
C1 N1 C18 C17 145(2) . . . . ?
C1 N1 C18B C17B 80(3) . . . . ?
C8 N5 C7 C6 -90.9(10) . . . . ?
C19 N1 C1 C2 153.7(8) . . . . ?
C19 N1 C18 C17 -90(3) . . . . ?
C19 N1 C18B C17B -151(2) . . . . ?
N7 C11 C10 N6 -53.0(13) . . . . ?
C26 N14 C25 C24 -56.4(12) . . . . ?
C2 N2 C3 C4 135.5(8) . . . . ?
C11 N7 C12 C13 108.3(11) . . . . ?
C5 C4 C3 N2 168.7(10) . . . . ?
C5 C6 C7 N5 167.8(11) . . . . ?
C9 N6 C27 C26 -71.8(12) . . . . ?
C9 N6 C10 C11 -69.4(11) . . . . ?
C27 N6 C9 C8 -87.8(11) . . . . ?
C27 N6 C10 C11 159.0(8) . . . . ?
C3 N2 C2 C1 -82.6(9) . . . . ?
C3 C4 C5 C6 179.9(10) . . . . ?
C10 N6 C9 C8 141.9(10) . . . . ?
C10 N6 C27 C26 58.2(11) . . . . ?
C12 N7 C11 C10 -91.3(12) . . . . ?
C7 N5 C8 C9 164.5(9) . . . . ?
C7 C6 C5 C4 177.0(11) . . . . ?
C16 N10 C17 C18 173(2) . . . . ?
C16 N10 C17B C18B 102(2) . . . . ?
C16 C15 C14 C13 172.6(12) . . . . ?
C18 N1 C1 C2 -78.9(17) . . . . ?
C18 N1 C19 C20 -61.6(18) . . . . ?
C18 N1 C18B C17B 77(12) . . . . ?
C17 N10 C16 C15 -94.4(11) . . . . ?
C17 N10 C17B C18B 43(2) . . . . ?
C18B N1 C1 C2 -79.6(17) . . . . ?
C18B N1 C19 C20 -71(2) . . . . ?
C18B N1 C18 C17 -38(11) . . . . ?
C17B N10 C16 C15 -129.5(14) . . . . ?
C17B N10 C17 C18 -53(3) . . . . ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_COMPOUND_2
_database_code_depnum_ccdc_archive 'CCDC 983272'
#Added by publCIF



_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;


_audit_creation_date             2014-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H94 Cu6 N28 O2, 6(C7 H7 O3 S), 22(H2 O)'
_chemical_formula_sum            'C96 H180 Cu6 N28 O42 S6'
_chemical_formula_weight         2972.34
__chemical_melting_point         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6670(2)
_cell_length_b                   13.5270(3)
_cell_length_c                   21.6730(5)
_cell_angle_alpha                79.7500(10)
_cell_angle_beta                 76.0550(10)
_cell_angle_gamma                62.0960(10)
_cell_volume                     3175.90(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14177
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.4350
_exptl_absorpt_correction_T_max  0.4447
_exptl_absorpt_correction_T_ave  0.4405
_exptl_crystal_size_rad          0.4000
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1558
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21630
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.708
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9032
_reflns_number_total             11150
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    sir92
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         11150
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+10.4656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1258
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H10C-O10
 0.82 with sigma of 0.02
 H10D-O10
 0.82 with sigma of 0.02
 H6A-O6
 0.82 with sigma of 0.02
 H6B-O6
 0.82 with sigma of 0.02
 H5C-O5
 0.82 with sigma of 0.02
 H5B-O5
 0.82 with sigma of 0.02
 H8D-O8
 0.82 with sigma of 0.02
 H8C-O8
 0.82 with sigma of 0.02
 O9-H9D
 0.82 with sigma of 0.02
 O9-H9C
 0.82 with sigma of 0.02
 H4A-O4
 0.82 with sigma of 0.02
 O4-H4B
 0.82 with sigma of 0.02
 O12-H12D
 0.82 with sigma of 0.02
 O12-H12C
 0.82 with sigma of 0.02
 H2D-O2
 0.82 with sigma of 0.02
 O2-H2C
 0.82 with sigma of 0.02
 H1A-O1
 0.82 with sigma of 0.02
 O11-H11D
 0.82 with sigma of 0.02
 H11C-O11
 0.82 with sigma of 0.02
 H13B-O13
 0.82 with sigma of 0.02
 O13-H13A
 0.82 with sigma of 0.02
 H7C-O7
 0.82 with sigma of 0.02
 O7-H7D
 0.82 with sigma of 0.02
 O10-O7
 2.5 with sigma of 0.01
 H3C-O3
 0.82 with sigma of 0.02
 H3D-O3
 0.82 with sigma of 0.02
3. Others
 Fixed Sof: O10(0.5) H10C(0.5) H10D(0.5) O3(0.5) H3C(0.5) H3D(0.5)
4.a Rotating group with stretchable bonds:
 O5(H5B,H5C), O1(H1A,H1B), O9(H9C,H9D), O4(H4A,H4B), O8(H8C,H8D), O2(H2C,H2D),
 O11(H11C,H11D), O13(H13A,H13B), O6(H6A,H6B), O12(H12C,H12D), O7(H7C,H7D),
 O10(H10C,H10D), O3(H3C,H3D)
4.b Ternary CH refined with riding coordinates:
 N10(H10)
4.c Ternary CH refined with riding coordinates and stretchable bonds:
 N5(H5), N11(H11), N14(H14), N7(H7), N2(H2)
4.d Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C19(H19A,H19B), C27(H27A,H27B), C9(H9A,H9B), C7(H7A,H7B),
 C21(H21A,H21B), C26(H26A,H26B), C25(H25A,H25B), C18(H18A,H18B), C8(H8A,H8B),
 C17(H17A,H17B), C16(H16A,H16B), C1(H1C,H1D), C11(H11A,H11B), C3(H3A,H3B),
 C2(H2A,H2B), C12(H12A,H12B), C20(H20A,H20B)
4.e Me refined with riding coordinates:
 C27T(H27C,H27D,H27E), C37T(H37A,H37B,H37C), C17T(H17C,H17D,H17E)
4.f Aromatic/amide H refined with riding coordinates:
 C23(H23), C15T(H15T), C16T(H16T), C14(H14A), C5(H5A), C33T(H33T), C13T(H13T),
 C12T(H12T), C26T(H26T), C32T(H32T), C36T(H36T), C35T(H35T), C25T(H25T),
 C22T(H22T), C23T(H23T)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.64476(5) 0.15966(4) 0.18420(2) 0.01844(13) Uani 1 1 d . . . . .
Cu3 Cu 0.43057(4) 0.09955(4) 0.56998(2) 0.01638(13) Uani 1 1 d . . . . .
Cu2 Cu 0.44495(4) 0.35499(4) 0.32536(2) 0.01744(13) Uani 1 1 d . . . . .
S1 S 0.19720(10) 0.68363(9) 0.44300(5) 0.0221(2) Uani 1 1 d . . . . .
S2 S -0.07093(11) 0.56668(9) 0.19605(6) 0.0262(3) Uani 1 1 d . . . . .
S3 S 0.67913(11) 0.23972(9) -0.02009(6) 0.0279(3) Uani 1 1 d . . . . .
C6 C 0.2970(4) 0.2838(4) 0.2860(2) 0.0217(9) Uani 1 1 d . . . . .
N12 N 0.6428(3) -0.0591(3) 0.48286(16) 0.0161(7) Uani 1 1 d . . . . .
N13 N 0.5940(3) -0.0115(3) 0.53904(16) 0.0162(7) Uani 1 1 d . . . . .
N5 N 0.2748(3) 0.3813(3) 0.37665(16) 0.0179(8) Uani 1 1 d . . . . .
H5 H 0.240(2) 0.445(4) 0.3843(5) 0.021 Uiso 1 1 calc GR . . . .
N11 N 0.7489(3) -0.1796(3) 0.38472(16) 0.0191(8) Uani 1 1 d . . . . .
H11 H 0.7674(12) -0.245(4) 0.3933(5) 0.023 Uiso 1 1 calc GR . . . .
N9 N 0.6681(3) 0.2629(3) 0.22495(16) 0.0184(8) Uani 1 1 d . . . . .
N14 N 0.5246(3) 0.1306(3) 0.62391(17) 0.0184(8) Uani 1 1 d . . . . .
H14 H 0.481(2) 0.1473(10) 0.662(2) 0.022 Uiso 1 1 calc GR . . . .
N4 N 0.4124(3) 0.2656(3) 0.27900(17) 0.0212(8) Uani 1 1 d . . . . .
N10 N 0.8212(3) 0.1300(3) 0.13978(17) 0.0205(8) Uani 1 1 d . . . . .
H10 H 0.8380 0.1097 0.0960 0.025 Uiso 1 1 calc R . . . .
O13T O 0.3248(3) 0.6115(2) 0.44533(15) 0.0257(7) Uani 1 1 d . . . . .
N7 N 0.5123(3) 0.4120(3) 0.38241(17) 0.0175(8) Uani 1 1 d . . . . .
H7 H 0.455(3) 0.463(3) 0.4043(13) 0.021 Uiso 1 1 calc GR . . . .
N3 N 0.4787(3) 0.2016(3) 0.22894(17) 0.0206(8) Uani 1 1 d . . . . .
N8 N 0.6037(3) 0.3227(3) 0.27595(17) 0.0194(8) Uani 1 1 d . . . . .
N6 N 0.4295(3) 0.2684(3) 0.50836(16) 0.0173(7) Uani 1 1 d . . . . .
O11T O 0.1798(3) 0.7786(3) 0.39526(15) 0.0316(8) Uani 1 1 d . . . . .
O5 O 0.3574(3) 0.7363(3) 0.28007(17) 0.0403(9) Uani 1 1 d D . . . .
H5B H 0.3108(9) 0.7577(5) 0.3137(6) 0.048 Uiso 1 1 d DGR . . . .
H5C H 0.3261(6) 0.7438(3) 0.2491(5) 0.048 Uiso 1 1 d DGR . . . .
C10 C 0.5354(4) 0.2347(3) 0.4552(2) 0.0188(9) Uani 1 1 d . . . . .
H10A H 0.5133 0.2133 0.4216 0.023 Uiso 1 1 calc R . . . .
H10B H 0.6009 0.1678 0.4706 0.023 Uiso 1 1 calc R . . . .
C24 C 0.6850(4) -0.0247(3) 0.5665(2) 0.0171(9) Uani 1 1 d . . . . .
O22T O -0.1977(3) 0.6131(3) 0.19095(17) 0.0378(9) Uani 1 1 d . . . . .
O32T O 0.7226(3) 0.2679(3) -0.08608(16) 0.0358(8) Uani 1 1 d . . . . .
O1 O 0.3432(3) 0.5327(3) 0.27755(18) 0.0395(9) Uani 1 1 d D . . . .
H1A H 0.344(3) 0.5702(9) 0.3016(12) 0.047 Uiso 1 1 d DGR . . . .
H1B H 0.278(2) 0.5437(13) 0.2725(18) 0.047 Uiso 1 1 d GR . . . .
C23 C 0.7954(4) -0.0835(3) 0.5274(2) 0.0195(9) Uani 1 1 d . . . . .
H23 H 0.8730 -0.1049 0.5346 0.023 Uiso 1 1 calc R . . . .
C19 C 0.7237(4) -0.0451(4) 0.2877(2) 0.0214(9) Uani 1 1 d . . . . .
H19A H 0.6372 -0.0083 0.3042 0.026 Uiso 1 1 calc R . . . .
H19B H 0.7614 -0.0089 0.3035 0.026 Uiso 1 1 calc R . . . .
O12T O 0.1323(3) 0.6220(3) 0.43744(16) 0.0304(8) Uani 1 1 d . . . . .
N2 N 0.5876(3) 0.0920(3) 0.12541(18) 0.0223(8) Uani 1 1 d . . . . .
H2 H 0.5946(5) 0.1217(19) 0.089(2) 0.027 Uiso 1 1 calc GR . . . .
C27 C 0.4475(4) 0.3134(3) 0.5601(2) 0.0204(9) Uani 1 1 d . . . . .
H27A H 0.3733 0.3399 0.5916 0.024 Uiso 1 1 calc R . . . .
H27B H 0.4643 0.3768 0.5428 0.024 Uiso 1 1 calc R . . . .
C22 C 0.7643(4) -0.1031(3) 0.4750(2) 0.0186(9) Uani 1 1 d . . . . .
O31T O 0.5740(3) 0.2183(3) -0.01107(17) 0.0393(9) Uani 1 1 d . . . . .
C9 C 0.3154(4) 0.3519(3) 0.4871(2) 0.0196(9) Uani 1 1 d . . . . .
H9A H 0.3246 0.4189 0.4689 0.023 Uiso 1 1 calc R . . . .
H9B H 0.2509 0.3724 0.5242 0.023 Uiso 1 1 calc R . . . .
C7 C 0.2072(4) 0.3636(4) 0.3355(2) 0.0245(10) Uani 1 1 d . . . . .
H7A H 0.1576 0.4347 0.3146 0.029 Uiso 1 1 calc R . . . .
H7B H 0.1541 0.3326 0.3613 0.029 Uiso 1 1 calc R . . . .
C21 C 0.8322(4) -0.1584(4) 0.4140(2) 0.0216(9) Uani 1 1 d . . . . .
H21A H 0.9012 -0.2289 0.4225 0.026 Uiso 1 1 calc R . . . .
H21B H 0.8624 -0.1104 0.3846 0.026 Uiso 1 1 calc R . . . .
N1 N 0.7433(3) -0.0287(3) 0.21763(16) 0.0197(8) Uani 1 1 d . . . . .
C26 C 0.5506(4) 0.2263(3) 0.5919(2) 0.0201(9) Uani 1 1 d . . . . .
H26A H 0.6245 0.1984 0.5603 0.024 Uiso 1 1 calc R . . . .
H26B H 0.5635 0.2607 0.6232 0.024 Uiso 1 1 calc R . . . .
O9 O 0.4467(4) 0.9555(3) 0.05326(19) 0.0511(11) Uani 1 1 d D . . . .
H9C H 0.3714(13) 0.9947(7) 0.0642(3) 0.061 Uiso 1 1 d DGR . . . .
H9D H 0.4433(4) 0.9044(9) 0.0420(3) 0.061 Uiso 1 1 d DGR . . . .
O4 O 0.5848(3) 0.7385(3) 0.26841(18) 0.0503(11) Uani 1 1 d D . . . .
H4A H 0.6383(10) 0.6961(8) 0.2488(4) 0.060 Uiso 1 1 d DGR . . . .
H4B H 0.5233(11) 0.7364(3) 0.2592(2) 0.060 Uiso 1 1 d DGR . . . .
C4 C 0.4031(4) 0.1809(4) 0.2051(2) 0.0222(10) Uani 1 1 d . . . . .
C25 C 0.6418(4) 0.0277(4) 0.6289(2) 0.0217(9) Uani 1 1 d . . . . .
H25A H 0.6294 -0.0242 0.6635 0.026 Uiso 1 1 calc R . . . .
H25B H 0.7014 0.0475 0.6370 0.026 Uiso 1 1 calc R . . . .
C18 C 0.8723(4) -0.0618(4) 0.1883(2) 0.0250(10) Uani 1 1 d . . . . .
H18A H 0.8891 -0.0906 0.1473 0.030 Uiso 1 1 calc R . . . .
H18B H 0.9238 -0.1212 0.2154 0.030 Uiso 1 1 calc R . . . .
C8 C 0.2760(4) 0.3134(4) 0.4381(2) 0.0202(9) Uani 1 1 d . . . . .
H8A H 0.3312 0.2353 0.4312 0.024 Uiso 1 1 calc R . . . .
H8B H 0.1953 0.3188 0.4549 0.024 Uiso 1 1 calc R . . . .
C17 C 0.9014(4) 0.0356(4) 0.1793(2) 0.0261(10) Uani 1 1 d . . . . .
H17A H 0.8910 0.0607 0.2206 0.031 Uiso 1 1 calc R . . . .
H17B H 0.9856 0.0123 0.1587 0.031 Uiso 1 1 calc R . . . .
C31T C 0.6322(4) 0.3568(4) 0.0234(2) 0.0244(10) Uani 1 1 d . . . . .
C16 C 0.8393(4) 0.2305(4) 0.1407(2) 0.0222(9) Uani 1 1 d . . . . .
H16A H 0.8158 0.2813 0.1034 0.027 Uiso 1 1 calc R . . . .
H16B H 0.9241 0.2085 0.1404 0.027 Uiso 1 1 calc R . . . .
C13 C 0.6573(4) 0.3840(3) 0.2837(2) 0.0178(9) Uani 1 1 d . . . . .
O23T O -0.0428(4) 0.4996(3) 0.25547(17) 0.0471(10) Uani 1 1 d . . . . .
C15T C 0.0647(4) 0.8944(4) 0.5829(2) 0.0299(11) Uani 1 1 d . . . . .
H15T H 0.0521 0.9667 0.5868 0.036 Uiso 1 1 calc R . . . .
O8 O 0.2221(3) 0.8655(3) 0.18807(16) 0.0402(9) Uani 1 1 d D . . . .
H8C H 0.1612(11) 0.8689(3) 0.2151(5) 0.048 Uiso 1 1 d DGR . . . .
H8D H 0.2415(4) 0.8261(7) 0.1598(5) 0.048 Uiso 1 1 d DGR . . . .
C16T C 0.1131(4) 0.8512(4) 0.5239(2) 0.0237(10) Uani 1 1 d . . . . .
H16T H 0.1324 0.8940 0.4886 0.028 Uiso 1 1 calc R . . . .
C1 C 0.6915(4) -0.0833(4) 0.1888(2) 0.0247(10) Uani 1 1 d . . . . .
H1C H 0.6156 -0.0770 0.2157 0.030 Uiso 1 1 calc R . . . .
H1D H 0.7471 -0.1624 0.1863 0.030 Uiso 1 1 calc R . . . .
O2 O 0.1029(5) 0.4211(3) 0.6262(2) 0.0782(17) Uani 1 1 d D . . . .
H2C H 0.0515(10) 0.4376(4) 0.6087(4) 0.094 Uiso 1 1 d DGR . . . .
H2D H 0.1212(6) 0.4679(9) 0.6346(2) 0.094 Uiso 1 1 d DGR . . . .
C14 C 0.7593(4) 0.3638(4) 0.2366(2) 0.0207(9) Uani 1 1 d . . . . .
H14A H 0.8136 0.3944 0.2305 0.025 Uiso 1 1 calc R . . . .
C5 C 0.2869(4) 0.2305(4) 0.2400(2) 0.0237(10) Uani 1 1 d . . . . .
H5A H 0.2175 0.2287 0.2341 0.028 Uiso 1 1 calc R . . . .
O11 O 0.0206(4) 0.7735(3) 0.0649(2) 0.0592(12) Uani 1 1 d D . . . .
H11C H 0.0918(13) 0.7497(5) 0.0640(2) 0.071 Uiso 1 1 d DGR . . . .
H11D H 0.0060(5) 0.7333(8) 0.0953(6) 0.071 Uiso 1 1 d DGR . . . .
C15 C 0.7618(4) 0.2872(3) 0.2003(2) 0.0193(9) Uani 1 1 d . . . . .
C11 C 0.5865(4) 0.3179(4) 0.4248(2) 0.0195(9) Uani 1 1 d . . . . .
H11A H 0.5961 0.3497 0.4586 0.023 Uiso 1 1 calc R . . . .
H11B H 0.6667 0.2770 0.4002 0.023 Uiso 1 1 calc R . . . .
O21T O -0.0275(3) 0.6525(3) 0.18370(18) 0.0383(9) Uani 1 1 d . . . . .
C34T C 0.5766(4) 0.5237(4) 0.1019(2) 0.0274(10) Uani 1 1 d . . . . .
C33T C 0.5124(4) 0.4600(4) 0.1157(2) 0.0284(11) Uani 1 1 d . . . . .
H33T H 0.4501 0.4736 0.1510 0.034 Uiso 1 1 calc R . . . .
C13T C 0.0581(4) 0.7230(4) 0.6297(2) 0.0310(11) Uani 1 1 d . . . . .
H13T H 0.0416 0.6790 0.6652 0.037 Uiso 1 1 calc R . . . .
C12T C 0.1060(4) 0.6788(4) 0.5708(2) 0.0264(10) Uani 1 1 d . . . . .
H12T H 0.1201 0.6062 0.5667 0.032 Uiso 1 1 calc R . . . .
C26T C -0.0447(5) 0.4459(4) 0.0991(2) 0.0327(11) Uani 1 1 d . . . . .
H26T H -0.1289 0.4742 0.1077 0.039 Uiso 1 1 calc R . . . .
C32T C 0.5408(4) 0.3762(4) 0.0769(2) 0.0288(11) Uani 1 1 d . . . . .
H32T H 0.4987 0.3331 0.0868 0.035 Uiso 1 1 calc R . . . .
O13 O 0.0685(4) 0.0693(3) 0.03764(19) 0.0513(11) Uani 1 1 d D . . . .
H13A H 0.0550(4) 0.1114(8) 0.0095(5) 0.062 Uiso 1 1 d DGR . . . .
H13B H 0.1326(12) 0.0097(11) 0.0242(3) 0.062 Uiso 1 1 d DGR . . . .
O6 O 0.0546(4) 0.8422(4) 0.2941(2) 0.0710(14) Uani 1 1 d D . . . .
H6A H 0.0995(9) 0.8404(4) 0.3172(4) 0.085 Uiso 1 1 d DGR . . . .
H6B H 0.0521(4) 0.7881(10) 0.2819(3) 0.085 Uiso 1 1 d DGR . . . .
C11T C 0.1329(4) 0.7432(4) 0.5178(2) 0.0215(9) Uani 1 1 d . . . . .
C36T C 0.6950(5) 0.4216(4) 0.0081(2) 0.0312(11) Uani 1 1 d . . . . .
H36T H 0.7553 0.4098 -0.0280 0.037 Uiso 1 1 calc R . . . .
C3 C 0.4569(4) 0.1155(4) 0.1473(2) 0.0280(11) Uani 1 1 d . . . . .
H3A H 0.4118 0.1578 0.1134 0.034 Uiso 1 1 calc R . . . .
H3B H 0.4509 0.0453 0.1571 0.034 Uiso 1 1 calc R . . . .
C2 C 0.6690(4) -0.0299(4) 0.1228(2) 0.0248(10) Uani 1 1 d . . . . .
H2A H 0.7456 -0.0413 0.0949 0.030 Uiso 1 1 calc R . . . .
H2B H 0.6322 -0.0650 0.1054 0.030 Uiso 1 1 calc R . . . .
C35T C 0.6660(4) 0.5042(4) 0.0477(2) 0.0296(11) Uani 1 1 d . . . . .
H35T H 0.7077 0.5477 0.0376 0.036 Uiso 1 1 calc R . . . .
C25T C 0.0240(5) 0.3742(4) 0.0504(2) 0.0375(13) Uani 1 1 d . . . . .
H25T H -0.0150 0.3542 0.0272 0.045 Uiso 1 1 calc R . . . .
C12 C 0.5925(4) 0.4581(4) 0.3383(2) 0.0199(9) Uani 1 1 d . . . . .
H12A H 0.6507 0.4579 0.3604 0.024 Uiso 1 1 calc R . . . .
H12B H 0.5442 0.5346 0.3227 0.024 Uiso 1 1 calc R . . . .
C20 C 0.7738(4) -0.1671(3) 0.3135(2) 0.0208(9) Uani 1 1 d . . . . .
H20A H 0.7378 -0.2042 0.2972 0.025 Uiso 1 1 calc R . . . .
H20B H 0.8609 -0.2038 0.2984 0.025 Uiso 1 1 calc R . . . .
C22T C 0.1392(4) 0.4322(4) 0.1211(2) 0.0318(11) Uani 1 1 d . . . . .
H22T H 0.1789 0.4512 0.1445 0.038 Uiso 1 1 calc R . . . .
C14T C 0.0340(4) 0.8326(4) 0.6369(2) 0.0296(11) Uani 1 1 d . . . . .
C21T C 0.0127(4) 0.4750(4) 0.1346(2) 0.0252(10) Uani 1 1 d . . . . .
O33T O 0.7774(4) 0.1473(3) 0.00886(18) 0.0485(10) Uani 1 1 d . . . . .
C24T C 0.1483(5) 0.3325(4) 0.0361(2) 0.0377(13) Uani 1 1 d . . . . .
C23T C 0.2046(5) 0.3615(4) 0.0726(3) 0.0402(13) Uani 1 1 d . . . . .
H23T H 0.2888 0.3324 0.0640 0.048 Uiso 1 1 calc R . . . .
O12 O 0.2108(4) 0.0659(4) 0.1212(2) 0.0712(14) Uani 1 1 d D . . . .
H12C H 0.1565(11) 0.0665(4) 0.1076(3) 0.085 Uiso 1 1 d DGR . . . .
H12D H 0.2157(4) 0.0104(11) 0.1441(5) 0.085 Uiso 1 1 d DGR . . . .
O7 O 0.0944(5) 0.6345(5) 0.2858(3) 0.110(2) Uani 1 1 d D . . . .
H7C H 0.0410(10) 0.6070(7) 0.2826(3) 0.132 Uiso 1 1 d DGR . . . .
H7D H 0.0772(6) 0.6235(6) 0.3254(7) 0.132 Uiso 1 1 d DGR . . . .
C27T C 0.2224(6) 0.2571(5) -0.0183(3) 0.0533(17) Uani 1 1 d . . . . .
H27C H 0.3069 0.2369 -0.0216 0.080 Uiso 1 1 calc R . . . .
H27D H 0.1965 0.2962 -0.0575 0.080 Uiso 1 1 calc R . . . .
H27E H 0.2107 0.1905 -0.0102 0.080 Uiso 1 1 calc R . . . .
C37T C 0.5494(5) 0.6119(4) 0.1447(2) 0.0344(12) Uani 1 1 d . . . . .
H37A H 0.6015 0.6476 0.1278 0.052 Uiso 1 1 calc R . . . .
H37B H 0.5632 0.5776 0.1866 0.052 Uiso 1 1 calc R . . . .
H37C H 0.4661 0.6669 0.1470 0.052 Uiso 1 1 calc R . . . .
C17T C -0.0253(5) 0.8821(5) 0.7003(2) 0.0411(13) Uani 1 1 d . . . . .
H17C H -0.0387 0.8271 0.7314 0.062 Uiso 1 1 calc R . . . .
H17D H -0.1016 0.9462 0.6965 0.062 Uiso 1 1 calc R . . . .
H17E H 0.0266 0.9049 0.7136 0.062 Uiso 1 1 calc R . . . .
O10 O 0.2121(9) 0.6076(11) 0.1831(4) 0.127(6) Uani 0.5 1 d D . P . .
H10C H 0.1390(16) 0.6162(11) 0.1821(4) 0.153 Uiso 0.5 1 d DGR . P . .
H10D H 0.1808(11) 0.6591(14) 0.2004(5) 0.153 Uiso 0.5 1 d DGR . P . .
O3 O -0.0067(7) 0.4988(7) 0.4747(3) 0.0430(19) Uani 0.5 1 d D . P . .
H3C H -0.045(5) 0.476(6) 0.4970(6) 0.052 Uiso 0.5 1 d DGR . P . .
H3D H 0.016(7) 0.536(5) 0.4945(9) 0.052 Uiso 0.5 1 d DGR . P . .


_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 N9 1.942(3) . ?
Cu1 N10 2.084(3) . ?
Cu1 N3 1.945(4) . ?
Cu1 N2 2.114(3) . ?
Cu1 N1 2.319(3) . ?
Cu3 N12 1.920(3) 2_656 ?
Cu3 N13 1.942(3) . ?
Cu3 N11 2.074(3) 2_656 ?
Cu3 N14 2.068(3) . ?
Cu3 N6 2.429(3) . ?
Cu2 N5 2.068(3) . ?
Cu2 N4 1.934(3) . ?
Cu2 N7 2.078(3) . ?
Cu2 N8 1.921(3) . ?
Cu2 O1 2.317(3) . ?
S1 O13T 1.454(3) . ?
S1 O11T 1.463(3) . ?
S1 O12T 1.453(3) . ?
S1 C11T 1.776(4) . ?
S2 O22T 1.450(3) . ?
S2 O23T 1.453(4) . ?
S2 O21T 1.463(3) . ?
S2 C21T 1.764(5) . ?
S3 O32T 1.455(3) . ?
S3 O31T 1.453(4) . ?
S3 C31T 1.769(4) . ?
S3 O33T 1.465(4) . ?
C6 N4 1.338(5) . ?
C6 C7 1.511(6) . ?
C6 C5 1.390(6) . ?
N12 Cu3 1.920(3) 2_656 ?
N12 N13 1.350(5) . ?
N12 C22 1.343(5) . ?
N13 C24 1.346(5) . ?
N5 H5 0.79(5) . ?
N5 C7 1.491(5) . ?
N5 C8 1.477(5) . ?
N11 Cu3 2.074(3) 2_656 ?
N11 H11 0.80(5) . ?
N11 C21 1.508(5) . ?
N11 C20 1.494(5) . ?
N9 N8 1.344(5) . ?
N9 C15 1.342(5) . ?
N14 H14 0.89(5) . ?
N14 C26 1.495(5) . ?
N14 C25 1.497(5) . ?
N4 N3 1.359(5) . ?
N10 H10 0.9800 . ?
N10 C17 1.488(6) . ?
N10 C16 1.485(5) . ?
N7 H7 0.84(5) . ?
N7 C11 1.493(5) . ?
N7 C12 1.499(5) . ?
N3 C4 1.342(5) . ?
N8 C13 1.345(5) . ?
N6 C10 1.485(5) . ?
N6 C27 1.473(5) . ?
N6 C9 1.478(5) . ?
O5 H5B 0.820(14) . ?
O5 H5C 0.827(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.527(6) . ?
C24 C23 1.391(6) . ?
C24 C25 1.501(6) . ?
O1 H1A 0.794(18) . ?
O1 H1B 0.797(18) . ?
C23 H23 0.9300 . ?
C23 C22 1.392(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 N1 1.472(5) . ?
C19 C20 1.516(6) . ?
N2 H2 0.82(5) . ?
N2 C3 1.499(6) . ?
N2 C2 1.482(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.508(6) . ?
C22 C21 1.499(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.531(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N1 C18 1.480(5) . ?
N1 C1 1.477(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O9 H9C 0.843(14) . ?
O9 H9D 0.795(13) . ?
O4 H4A 0.744(13) . ?
O4 H4B 0.864(15) . ?
C4 C5 1.382(6) . ?
C4 C3 1.495(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.497(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C31T C32T 1.389(7) . ?
C31T C36T 1.390(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.502(6) . ?
C13 C14 1.385(6) . ?
C13 C12 1.504(6) . ?
C15T H15T 0.9300 . ?
C15T C16T 1.381(7) . ?
C15T C14T 1.399(7) . ?
O8 H8C 0.837(14) . ?
O8 H8D 0.801(13) . ?
C16T H16T 0.9300 . ?
C16T C11T 1.387(6) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.512(6) . ?
O2 H2C 0.755(14) . ?
O2 H2D 0.828(15) . ?
C14 H14A 0.9300 . ?
C14 C15 1.392(6) . ?
C5 H5A 0.9300 . ?
O11 H11C 0.800(14) . ?
O11 H11D 0.819(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C34T C33T 1.394(7) . ?
C34T C35T 1.386(7) . ?
C34T C37T 1.502(6) . ?
C33T H33T 0.9300 . ?
C33T C32T 1.389(6) . ?
C13T H13T 0.9300 . ?
C13T C12T 1.385(7) . ?
C13T C14T 1.397(7) . ?
C12T H12T 0.9300 . ?
C12T C11T 1.388(6) . ?
C26T H26T 0.9300 . ?
C26T C25T 1.393(7) . ?
C26T C21T 1.388(7) . ?
C32T H32T 0.9300 . ?
O13 H13A 0.750(13) . ?
O13 H13B 0.867(15) . ?
O6 H6A 0.834(14) . ?
O6 H6B 0.838(14) . ?
C36T H36T 0.9300 . ?
C36T C35T 1.387(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C35T H35T 0.9300 . ?
C25T H25T 0.9300 . ?
C25T C24T 1.373(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22T H22T 0.9300 . ?
C22T C21T 1.398(7) . ?
C22T C23T 1.379(7) . ?
C14T C17T 1.503(7) . ?
C24T C23T 1.390(8) . ?
C24T C27T 1.520(7) . ?
C23T H23T 0.9300 . ?
O12 H12C 0.807(14) . ?
O12 H12D 0.808(14) . ?
O7 H7C 0.932(15) . ?
O7 H7D 0.837(14) . ?
C27T H27C 0.9600 . ?
C27T H27D 0.9600 . ?
C27T H27E 0.9600 . ?
C37T H37A 0.9600 . ?
C37T H37B 0.9600 . ?
C37T H37C 0.9600 . ?
C17T H17C 0.9600 . ?
C17T H17D 0.9600 . ?
C17T H17E 0.9600 . ?
O10 H10C 0.883(16) . ?
O10 H10D 0.739(13) . ?
O3 O3 1.157(14) 2_566 ?
O3 H3C 0.739(13) . ?
O3 H3D 0.888(16) . ?

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
N9 Cu1 N10 79.19(14) . . ?
N9 Cu1 N3 94.86(14) . . ?
N9 Cu1 N2 162.99(15) . . ?
N9 Cu1 N1 116.21(13) . . ?
N10 Cu1 N2 104.67(14) . . ?
N10 Cu1 N1 81.65(13) . . ?
N3 Cu1 N10 173.89(14) . . ?
N3 Cu1 N2 80.63(14) . . ?
N3 Cu1 N1 102.42(14) . . ?
N2 Cu1 N1 80.79(13) . . ?
N12 Cu3 N13 94.02(13) 2_656 . ?
N12 Cu3 N11 81.38(14) 2_656 2_656 ?
N12 Cu3 N14 174.66(14) 2_656 . ?
N12 Cu3 N6 99.03(13) 2_656 . ?
N13 Cu3 N11 164.36(14) . 2_656 ?
N13 Cu3 N14 80.68(14) . . ?
N13 Cu3 N6 101.26(13) . . ?
N11 Cu3 N6 94.24(13) 2_656 . ?
N14 Cu3 N11 103.59(14) . 2_656 ?
N14 Cu3 N6 82.67(12) . . ?
N5 Cu2 N7 103.60(14) . . ?
N5 Cu2 O1 84.67(13) . . ?
N4 Cu2 N5 81.35(14) . . ?
N4 Cu2 N7 165.61(15) . . ?
N4 Cu2 O1 101.07(14) . . ?
N7 Cu2 O1 92.90(13) . . ?
N8 Cu2 N5 176.54(14) . . ?
N8 Cu2 N4 95.40(14) . . ?
N8 Cu2 N7 79.28(14) . . ?
N8 Cu2 O1 97.17(14) . . ?
O13T S1 O11T 112.23(19) . . ?
O13T S1 C11T 105.55(19) . . ?
O11T S1 C11T 105.5(2) . . ?
O12T S1 O13T 112.88(18) . . ?
O12T S1 O11T 113.1(2) . . ?
O12T S1 C11T 106.77(19) . . ?
O22T S2 O23T 113.6(2) . . ?
O22T S2 O21T 112.2(2) . . ?
O22T S2 C21T 106.5(2) . . ?
O23T S2 O21T 111.7(2) . . ?
O23T S2 C21T 106.4(2) . . ?
O21T S2 C21T 105.9(2) . . ?
O32T S3 C31T 107.6(2) . . ?
O32T S3 O33T 111.3(2) . . ?
O31T S3 O32T 114.1(2) . . ?
O31T S3 C31T 106.1(2) . . ?
O31T S3 O33T 111.5(2) . . ?
O33T S3 C31T 105.6(2) . . ?
N4 C6 C7 115.8(4) . . ?
N4 C6 C5 109.5(4) . . ?
C5 C6 C7 134.4(4) . . ?
N13 N12 Cu3 129.4(3) . 2_656 ?
C22 N12 Cu3 120.1(3) . 2_656 ?
C22 N12 N13 108.6(3) . . ?
N12 N13 Cu3 130.4(3) . . ?
C24 N13 Cu3 118.4(3) . . ?
C24 N13 N12 108.5(3) . . ?
Cu2 N5 H5 107.2 . . ?
C7 N5 Cu2 108.9(3) . . ?
C7 N5 H5 107.2 . . ?
C8 N5 Cu2 114.5(2) . . ?
C8 N5 H5 107.2 . . ?
C8 N5 C7 111.5(3) . . ?
Cu3 N11 H11 104.5 2_656 . ?
C21 N11 Cu3 111.8(3) . 2_656 ?
C21 N11 H11 104.5 . . ?
C20 N11 Cu3 117.2(3) . 2_656 ?
C20 N11 H11 104.5 . . ?
C20 N11 C21 112.9(3) . . ?
N8 N9 Cu1 132.1(3) . . ?
C15 N9 Cu1 119.8(3) . . ?
C15 N9 N8 108.1(3) . . ?
Cu3 N14 H14 109.8 . . ?
C26 N14 Cu3 109.3(3) . . ?
C26 N14 H14 109.8 . . ?
C26 N14 C25 109.5(3) . . ?
C25 N14 Cu3 108.8(2) . . ?
C25 N14 H14 109.8 . . ?
C6 N4 Cu2 117.5(3) . . ?
C6 N4 N3 108.4(3) . . ?
N3 N4 Cu2 132.5(3) . . ?
Cu1 N10 H10 110.9 . . ?
C17 N10 Cu1 105.3(3) . . ?
C17 N10 H10 110.9 . . ?
C16 N10 Cu1 109.8(3) . . ?
C16 N10 H10 110.9 . . ?
C16 N10 C17 109.0(3) . . ?
Cu2 N7 H7 110.2 . . ?
C11 N7 Cu2 110.8(2) . . ?
C11 N7 H7 110.2 . . ?
C11 N7 C12 108.8(3) . . ?
C12 N7 Cu2 106.7(2) . . ?
C12 N7 H7 110.2 . . ?
N4 N3 Cu1 131.3(3) . . ?
C4 N3 Cu1 120.2(3) . . ?
C4 N3 N4 107.8(3) . . ?
N9 N8 Cu2 132.5(3) . . ?
N9 N8 C13 108.6(3) . . ?
C13 N8 Cu2 117.7(3) . . ?
C10 N6 Cu3 108.2(2) . . ?
C27 N6 Cu3 95.8(2) . . ?
C27 N6 C10 112.8(3) . . ?
C27 N6 C9 108.5(3) . . ?
C9 N6 Cu3 117.7(2) . . ?
C9 N6 C10 112.8(3) . . ?
H5B O5 H5C 116.5 . . ?
N6 C10 H10A 107.5 . . ?
N6 C10 H10B 107.5 . . ?
N6 C10 C11 119.4(3) . . ?
H10A C10 H10B 107.0 . . ?
C11 C10 H10A 107.5 . . ?
C11 C10 H10B 107.5 . . ?
N13 C24 C23 109.1(4) . . ?
N13 C24 C25 113.5(4) . . ?
C23 C24 C25 137.4(4) . . ?
Cu2 O1 H1A 100.6 . . ?
Cu2 O1 H1B 111.7 . . ?
H1A O1 H1B 116.6 . . ?
C24 C23 H23 127.6 . . ?
C24 C23 C22 104.7(4) . . ?
C22 C23 H23 127.6 . . ?
H19A C19 H19B 107.6 . . ?
N1 C19 H19A 108.7 . . ?
N1 C19 H19B 108.7 . . ?
N1 C19 C20 114.2(3) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
Cu1 N2 H2 107.9 . . ?
C3 N2 Cu1 111.9(3) . . ?
C3 N2 H2 107.9 . . ?
C2 N2 Cu1 109.1(3) . . ?
C2 N2 H2 107.9 . . ?
C2 N2 C3 111.9(3) . . ?
N6 C27 H27A 109.2 . . ?
N6 C27 H27B 109.2 . . ?
N6 C27 C26 112.0(3) . . ?
H27A C27 H27B 107.9 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
N12 C22 C23 109.2(4) . . ?
N12 C22 C21 115.1(4) . . ?
C23 C22 C21 135.7(4) . . ?
N6 C9 H9A 108.5 . . ?
N6 C9 H9B 108.5 . . ?
N6 C9 C8 115.2(3) . . ?
H9A C9 H9B 107.5 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
N5 C7 C6 109.2(3) . . ?
N5 C7 H7A 109.8 . . ?
N5 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
N11 C21 H21A 109.8 . . ?
N11 C21 H21B 109.8 . . ?
C22 C21 N11 109.5(3) . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C19 N1 Cu1 111.0(2) . . ?
C19 N1 C18 112.9(3) . . ?
C19 N1 C1 112.9(3) . . ?
C18 N1 Cu1 104.1(2) . . ?
C1 N1 Cu1 104.3(2) . . ?
C1 N1 C18 111.0(3) . . ?
N14 C26 C27 111.4(3) . . ?
N14 C26 H26A 109.3 . . ?
N14 C26 H26B 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
H9C O9 H9D 97.2 . . ?
H4A O4 H4B 104.0 . . ?
N3 C4 C5 109.9(4) . . ?
N3 C4 C3 116.6(4) . . ?
C5 C4 C3 133.5(4) . . ?
N14 C25 C24 106.9(3) . . ?
N14 C25 H25A 110.3 . . ?
N14 C25 H25B 110.3 . . ?
C24 C25 H25A 110.3 . . ?
C24 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
N1 C18 H18A 109.4 . . ?
N1 C18 H18B 109.4 . . ?
N1 C18 C17 111.2(4) . . ?
H18A C18 H18B 108.0 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
N5 C8 C9 112.0(3) . . ?
N5 C8 H8A 109.2 . . ?
N5 C8 H8B 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N10 C17 C18 110.9(4) . . ?
N10 C17 H17A 109.5 . . ?
N10 C17 H17B 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C32T C31T S3 119.4(3) . . ?
C32T C31T C36T 120.1(4) . . ?
C36T C31T S3 120.0(4) . . ?
N10 C16 H16A 110.1 . . ?
N10 C16 H16B 110.1 . . ?
N10 C16 C15 107.9(3) . . ?
H16A C16 H16B 108.4 . . ?
C15 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
N8 C13 C14 109.4(4) . . ?
N8 C13 C12 114.4(4) . . ?
C14 C13 C12 136.1(4) . . ?
C16T C15T H15T 119.1 . . ?
C16T C15T C14T 121.9(4) . . ?
C14T C15T H15T 119.1 . . ?
H8C O8 H8D 115.3 . . ?
C15T C16T H16T 120.3 . . ?
C15T C16T C11T 119.3(4) . . ?
C11T C16T H16T 120.3 . . ?
N1 C1 H1C 109.4 . . ?
N1 C1 H1D 109.4 . . ?
N1 C1 C2 111.0(3) . . ?
H1C C1 H1D 108.0 . . ?
C2 C1 H1C 109.4 . . ?
C2 C1 H1D 109.4 . . ?
H2C O2 H2D 122.1 . . ?
C13 C14 H14A 127.9 . . ?
C13 C14 C15 104.2(4) . . ?
C15 C14 H14A 127.9 . . ?
C6 C5 H5A 127.8 . . ?
C4 C5 C6 104.4(4) . . ?
C4 C5 H5A 127.8 . . ?
H11C O11 H11D 98.7 . . ?
N9 C15 C16 114.2(3) . . ?
N9 C15 C14 109.7(4) . . ?
C14 C15 C16 136.0(4) . . ?
N7 C11 C10 115.8(3) . . ?
N7 C11 H11A 108.3 . . ?
N7 C11 H11B 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C33T C34T C37T 120.8(4) . . ?
C35T C34T C33T 118.5(4) . . ?
C35T C34T C37T 120.7(4) . . ?
C34T C33T H33T 119.8 . . ?
C32T C33T C34T 120.3(5) . . ?
C32T C33T H33T 119.8 . . ?
C12T C13T H13T 119.4 . . ?
C12T C13T C14T 121.2(5) . . ?
C14T C13T H13T 119.4 . . ?
C13T C12T H12T 120.1 . . ?
C13T C12T C11T 119.9(4) . . ?
C11T C12T H12T 120.1 . . ?
C25T C26T H26T 120.1 . . ?
C21T C26T H26T 120.1 . . ?
C21T C26T C25T 119.8(5) . . ?
C31T C32T C33T 120.2(4) . . ?
C31T C32T H32T 119.9 . . ?
C33T C32T H32T 119.9 . . ?
H13A O13 H13B 106.9 . . ?
H6A O6 H6B 128.2 . . ?
C16T C11T S1 120.8(4) . . ?
C16T C11T C12T 120.2(4) . . ?
C12T C11T S1 119.0(3) . . ?
C31T C36T H36T 120.6 . . ?
C35T C36T C31T 118.9(5) . . ?
C35T C36T H36T 120.6 . . ?
N2 C3 H3A 109.6 . . ?
N2 C3 H3B 109.6 . . ?
C4 C3 N2 110.5(3) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N2 C2 C1 110.2(4) . . ?
N2 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C34T C35T C36T 121.9(4) . . ?
C34T C35T H35T 119.0 . . ?
C36T C35T H35T 119.0 . . ?
C26T C25T H25T 119.3 . . ?
C24T C25T C26T 121.4(5) . . ?
C24T C25T H25T 119.3 . . ?
N7 C12 C13 107.1(3) . . ?
N7 C12 H12A 110.3 . . ?
N7 C12 H12B 110.3 . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
N11 C20 C19 112.3(3) . . ?
N11 C20 H20A 109.1 . . ?
N11 C20 H20B 109.1 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C21T C22T H22T 120.4 . . ?
C23T C22T H22T 120.4 . . ?
C23T C22T C21T 119.2(5) . . ?
C15T C14T C17T 121.8(4) . . ?
C13T C14T C15T 117.5(4) . . ?
C13T C14T C17T 120.7(5) . . ?
C26T C21T S2 121.2(4) . . ?
C26T C21T C22T 119.5(4) . . ?
C22T C21T S2 119.2(4) . . ?
C25T C24T C23T 118.2(5) . . ?
C25T C24T C27T 121.1(5) . . ?
C23T C24T C27T 120.7(5) . . ?
C22T C23T C24T 121.9(5) . . ?
C22T C23T H23T 119.0 . . ?
C24T C23T H23T 119.0 . . ?
H12C O12 H12D 89.9 . . ?
H7C O7 H7D 87.3 . . ?
C24T C27T H27C 109.5 . . ?
C24T C27T H27D 109.5 . . ?
C24T C27T H27E 109.5 . . ?
H27C C27T H27D 109.5 . . ?
H27C C27T H27E 109.5 . . ?
H27D C27T H27E 109.5 . . ?
C34T C37T H37A 109.5 . . ?
C34T C37T H37B 109.5 . . ?
C34T C37T H37C 109.5 . . ?
H37A C37T H37B 109.5 . . ?
H37A C37T H37C 109.5 . . ?
H37B C37T H37C 109.5 . . ?
C14T C17T H17C 109.5 . . ?
C14T C17T H17D 109.5 . . ?
C14T C17T H17E 109.5 . . ?
H17C C17T H17D 109.5 . . ?
H17C C17T H17E 109.5 . . ?
H17D C17T H17E 109.5 . . ?
H10C O10 H10D 86.5 . . ?
O3 O3 H3C 74.0 2_566 . ?
H3C O3 H3D 112.0 . . ?

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
N5 H5 O12T 0.79 2.47 3.236(5) 164.8 .
N11 H11 O2 0.80 2.21 2.928(5) 148.4 2_656
N14 H14 O4 0.89 2.08 2.849(5) 144.1 2_666
N10 H10 O33T 0.98 2.10 2.968(5) 146.9 .
N7 H7 O13T 0.84 2.09 2.921(5) 167.6 .
O5 H5B O11T 0.82 2.07 2.867(5) 164.1 .
O5 H5C O8 0.83 2.06 2.751(5) 141.4 .
O1 H1A O5 0.79 2.29 2.854(5) 128.7 .
O1 H1B O7 0.80 2.03 2.759(7) 151.3 .
O1 H1B O10 0.80 2.17 2.702(9) 124.3 .
N2 H2 O31T 0.82 2.34 3.142(5) 168.8 .
O9 H9C O12 0.84 1.99 2.795(6) 158.9 1_565
O9 H9D O31T 0.79 2.02 2.809(5) 176.6 2_665
O4 H4A O22T 0.74 2.05 2.774(5) 163.8 1_655
O4 H4B O5 0.86 2.04 2.844(5) 154.4 .
O8 H8C O6 0.84 2.00 2.811(6) 162.5 .
O8 H8D O32T 0.80 2.05 2.851(5) 175.5 2_665
O2 H2C O3 0.75 1.95 2.579(8) 140.1 2_566
O11 H11C O32T 0.80 2.41 3.166(6) 159.2 2_665
O11 H11D O21T 0.82 2.08 2.890(5) 168.2 .
O13 H13A O11 0.75 2.10 2.832(6) 166.8 2_565
O13 H13B O33T 0.87 2.05 2.856(5) 154.3 2_655
O6 H6A O11T 0.83 2.03 2.791(5) 151.2 .
O6 H6B O7 0.84 1.88 2.643(8) 151.3 .
O12 H12C O13 0.81 2.07 2.829(6) 155.6 .
O12 H12D O8 0.81 1.99 2.794(6) 170.2 1_545
O7 H7C O21T 0.93 2.38 2.906(7) 115.7 .
O7 H7D O2 0.84 2.57 3.066(8) 119.5 2_566
O10 H10C O21T 0.88 1.92 2.799(10) 173.0 .
O3 H3C O12T 0.74 2.22 2.947(8) 170.1 2_566
O3 H3D O12T 0.89 2.29 2.848(8) 120.3 .

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
Cu1 N9 N8 Cu2 -11.7(6) . . . . ?
Cu1 N9 N8 C13 -178.5(3) . . . . ?
Cu1 N9 C15 C16 1.1(5) . . . . ?
Cu1 N9 C15 C14 179.1(3) . . . . ?
Cu1 N10 C17 C18 53.3(4) . . . . ?
Cu1 N10 C16 C15 31.8(4) . . . . ?
Cu1 N3 C4 C5 -172.2(3) . . . . ?
Cu1 N3 C4 C3 5.7(5) . . . . ?
Cu1 N2 C3 C4 0.0(4) . . . . ?
Cu1 N2 C2 C1 44.7(4) . . . . ?
Cu1 N1 C18 C17 28.9(4) . . . . ?
Cu1 N1 C1 C2 37.4(4) . . . . ?
Cu3 N12 N13 Cu3 -35.1(5) 2_656 . . . ?
Cu3 N12 N13 C24 164.4(3) 2_656 . . . ?
Cu3 N12 C22 C23 -165.8(3) 2_656 . . . ?
Cu3 N12 C22 C21 15.0(5) 2_656 . . . ?
Cu3 N13 C24 C23 -164.0(3) . . . . ?
Cu3 N13 C24 C25 15.3(5) . . . . ?
Cu3 N11 C21 C22 10.4(4) 2_656 . . . ?
Cu3 N11 C20 C19 54.9(4) 2_656 . . . ?
Cu3 N14 C26 C27 36.0(4) . . . . ?
Cu3 N14 C25 C24 35.5(4) . . . . ?
Cu3 N6 C10 C11 -156.6(3) . . . . ?
Cu3 N6 C27 C26 48.8(3) . . . . ?
Cu3 N6 C9 C8 -66.7(4) . . . . ?
Cu2 N5 C7 C6 26.4(4) . . . . ?
Cu2 N5 C8 C9 70.5(4) . . . . ?
Cu2 N4 N3 Cu1 5.8(6) . . . . ?
Cu2 N4 N3 C4 -164.5(3) . . . . ?
Cu2 N7 C11 C10 -41.6(4) . . . . ?
Cu2 N7 C12 C13 -37.0(4) . . . . ?
Cu2 N8 C13 C14 -169.1(3) . . . . ?
Cu2 N8 C13 C12 9.3(5) . . . . ?
S3 C31T C32T C33T 172.7(4) . . . . ?
S3 C31T C36T C35T -172.1(4) . . . . ?
C6 N4 N3 Cu1 170.5(3) . . . . ?
C6 N4 N3 C4 0.2(5) . . . . ?
N12 N13 C24 C23 -0.7(4) . . . . ?
N12 N13 C24 C25 178.5(3) . . . . ?
N12 C22 C21 N11 -16.0(5) . . . . ?
N13 N12 C22 C23 -0.2(4) . . . . ?
N13 N12 C22 C21 -179.4(3) . . . . ?
N13 C24 C23 C22 0.6(4) . . . . ?
N13 C24 C25 N14 -33.5(5) . . . . ?
N9 N8 C13 C14 0.0(5) . . . . ?
N9 N8 C13 C12 178.3(3) . . . . ?
N4 C6 C7 N5 -14.3(5) . . . . ?
N4 C6 C5 C4 -0.7(5) . . . . ?
N4 N3 C4 C5 -0.6(5) . . . . ?
N4 N3 C4 C3 177.3(4) . . . . ?
N10 C16 C15 N9 -22.4(5) . . . . ?
N10 C16 C15 C14 160.5(5) . . . . ?
O13T S1 C11T C16T 99.9(4) . . . . ?
O13T S1 C11T C12T -78.0(4) . . . . ?
N3 C4 C5 C6 0.8(5) . . . . ?
N3 C4 C3 N2 -3.4(6) . . . . ?
N8 N9 C15 C16 -177.2(3) . . . . ?
N8 N9 C15 C14 0.7(5) . . . . ?
N8 C13 C14 C15 0.4(5) . . . . ?
N8 C13 C12 N7 20.1(5) . . . . ?
N6 C10 C11 N7 -74.0(5) . . . . ?
N6 C27 C26 N14 -63.4(4) . . . . ?
N6 C9 C8 N5 -116.5(4) . . . . ?
O11T S1 C11T C16T -19.1(4) . . . . ?
O11T S1 C11T C12T 163.0(3) . . . . ?
C10 N6 C27 C26 -63.8(4) . . . . ?
C10 N6 C9 C8 60.5(4) . . . . ?
C24 C23 C22 N12 -0.3(5) . . . . ?
C24 C23 C22 C21 178.7(5) . . . . ?
O22T S2 C21T C26T -9.7(4) . . . . ?
O22T S2 C21T C22T 169.4(4) . . . . ?
O32T S3 C31T C32T 151.2(4) . . . . ?
O32T S3 C31T C36T -35.7(4) . . . . ?
C23 C24 C25 N14 145.4(5) . . . . ?
C23 C22 C21 N11 165.1(5) . . . . ?
C19 N1 C18 C17 -91.6(4) . . . . ?
C19 N1 C1 C2 157.9(4) . . . . ?
O12T S1 C11T C16T -139.7(3) . . . . ?
O12T S1 C11T C12T 42.3(4) . . . . ?
C27 N6 C10 C11 -51.9(5) . . . . ?
C27 N6 C9 C8 -173.9(3) . . . . ?
C22 N12 N13 Cu3 161.1(3) . . . . ?
C22 N12 N13 C24 0.6(4) . . . . ?
O31T S3 C31T C32T 28.6(4) . . . . ?
O31T S3 C31T C36T -158.2(4) . . . . ?
C9 N6 C10 C11 71.4(4) . . . . ?
C9 N6 C27 C26 170.6(3) . . . . ?
C7 C6 N4 Cu2 -6.7(5) . . . . ?
C7 C6 N4 N3 -174.1(4) . . . . ?
C7 C6 C5 C4 172.2(5) . . . . ?
C7 N5 C8 C9 -165.4(3) . . . . ?
C21 N11 C20 C19 -77.2(4) . . . . ?
N1 C19 C20 N11 -178.4(3) . . . . ?
N1 C18 C17 N10 -57.2(5) . . . . ?
N1 C1 C2 N2 -57.1(5) . . . . ?
C26 N14 C25 C24 -83.8(4) . . . . ?
C25 N14 C26 C27 155.0(3) . . . . ?
C25 C24 C23 C22 -178.4(5) . . . . ?
C18 N1 C1 C2 -74.2(4) . . . . ?
C8 N5 C7 C6 -100.8(4) . . . . ?
C17 N10 C16 C15 -83.1(4) . . . . ?
C31T C36T C35T C34T 0.1(7) . . . . ?
C16 N10 C17 C18 171.0(4) . . . . ?
C13 C14 C15 N9 -0.7(5) . . . . ?
C13 C14 C15 C16 176.6(5) . . . . ?
O23T S2 C21T C26T 111.8(4) . . . . ?
O23T S2 C21T C22T -69.1(4) . . . . ?
C15T C16T C11T S1 -179.0(3) . . . . ?
C15T C16T C11T C12T -1.1(6) . . . . ?
C16T C15T C14T C13T 2.2(7) . . . . ?
C16T C15T C14T C17T -176.5(4) . . . . ?
C1 N1 C18 C17 140.5(4) . . . . ?
C14 C13 C12 N7 -162.1(5) . . . . ?
C5 C6 N4 Cu2 167.7(3) . . . . ?
C5 C6 N4 N3 0.3(5) . . . . ?
C5 C6 C7 N5 173.2(5) . . . . ?
C5 C4 C3 N2 173.9(5) . . . . ?
C15 N9 N8 Cu2 166.4(3) . . . . ?
C15 N9 N8 C13 -0.4(5) . . . . ?
C11 N7 C12 C13 82.6(4) . . . . ?
O21T S2 C21T C26T -129.3(4) . . . . ?
O21T S2 C21T C22T 49.8(4) . . . . ?
C34T C33T C32T C31T -1.2(7) . . . . ?
C33T C34T C35T C36T -1.7(7) . . . . ?
C13T C12T C11T S1 178.7(3) . . . . ?
C13T C12T C11T C16T 0.7(6) . . . . ?
C12T C13T C14T C15T -2.5(7) . . . . ?
C12T C13T C14T C17T 176.1(4) . . . . ?
C26T C25T C24T C23T 1.6(8) . . . . ?
C26T C25T C24T C27T -178.2(5) . . . . ?
C32T C31T C36T C35T 1.0(7) . . . . ?
C36T C31T C32T C33T -0.5(7) . . . . ?
C3 N2 C2 C1 -79.7(4) . . . . ?
C3 C4 C5 C6 -176.6(5) . . . . ?
C2 N2 C3 C4 122.9(4) . . . . ?
C35T C34T C33T C32T 2.2(7) . . . . ?
C25T C26T C21T S2 179.3(4) . . . . ?
C25T C26T C21T C22T 0.2(7) . . . . ?
C25T C24T C23T C22T -1.5(8) . . . . ?
C12 N7 C11 C10 -158.6(3) . . . . ?
C12 C13 C14 C15 -177.4(5) . . . . ?
C20 N11 C21 C22 145.2(4) . . . . ?
C20 C19 N1 Cu1 173.8(3) . . . . ?
C20 C19 N1 C18 -69.8(4) . . . . ?
C20 C19 N1 C1 57.1(5) . . . . ?
C14T C15T C16T C11T -0.4(7) . . . . ?
C14T C13T C12T C11T 1.1(7) . . . . ?
C21T C26T C25T C24T -0.9(7) . . . . ?
C21T C22T C23T C24T 0.8(7) . . . . ?
O33T S3 C31T C32T -89.9(4) . . . . ?
O33T S3 C31T C36T 83.2(4) . . . . ?
C23T C22T C21T S2 -179.3(4) . . . . ?
C23T C22T C21T C26T -0.2(7) . . . . ?
C27T C24T C23T C22T 178.2(5) . . . . ?
C37T C34T C33T C32T -178.0(4) . . . . ?
C37T C34T C35T C36T 178.5(4) . . . . ?
####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 983273'

_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_date             2014-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H90 Cu6 N28, 6(N O3), 2(H2 O)'
_chemical_formula_sum            'C54 H94 Cu6 N34 O20'
_chemical_formula_weight         1920.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P c a b'
_space_group_name_Hall           '-P 2bc 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x-1/2, -y-1/2, z'

_cell_length_a                   29.5070(4)
_cell_length_b                   12.2300(2)
_cell_length_c                   20.9780(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7570.34(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15441
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_T_max  0.6090
_exptl_absorpt_correction_T_ave  0.6070
_exptl_crystal_size_rad          0.2000
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29520
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_min         2.371
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5576
_reflns_number_total             8477
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    SIR97
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8477
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+3.4448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
2. Restrained distances
 O1W-H1WA
 0.82 with sigma of 0.02
 O1W-H1WB
 0.82 with sigma of 0.02
3. Rigid bond restraints
 N1, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3N, O31B, O33B, O33A, O32B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C19, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3N, O32A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1N, O13A, O13B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O11A \\sim N1N: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
N1 \\sim C18: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O23 \\sim O22 \\sim N2N \\sim O21: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.04
C4 \\sim N2 \\sim C3: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
N5 \\sim C6 \\sim C7: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(O12A) \\sim Ueq, Uanis(O12B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: O12A(0.5) O11A(0.5) O13A(0.5) O12B(0.5) O11B(0.5) O13B(0.5)
 O32B(0.5) O33B(0.5) O31B(0.5) O31A(0.5) O33A(0.5) O32A(0.5)
6.a Rotating group with stretchable bonds:
 O1W(H1WA,H1WB)
6.b Ternary CH refined with riding coordinates:
 N14(H14), N10(H10), N5(H5), N7(H7), N11(H11), N2(H2)
6.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C17(H17A,H17B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B),
 C27(H27A,H27B), C16(H16A,H16B), C25(H25A,H25B), C11(H11A,H11B), C10(H10A,H10B),
  C26(H26A,H26B), C20(H20A,H20B), C18(H18A,H18B), C7(H7A,H7B), C19(H19A,H19B),
 C2(H2A,H2B), C3(H3A,H3B), C1(H1A,H1B)
6.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C5(H5A), C14(H14A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.53431(2) 0.47752(3) 0.42017(2) 0.03818(12) Uani 1 1 d . . . . .
Cu2 Cu 0.63013(2) 0.77239(4) 0.57772(2) 0.04180(12) Uani 1 1 d . . . . .
Cu1 Cu 0.71789(2) 0.69202(4) 0.44382(2) 0.05119(14) Uani 1 1 d . . . . .
N12 N 0.53184(8) 0.3978(2) 0.49895(12) 0.0373(6) Uani 1 1 d . . . . .
C21 C 0.59448(12) 0.2943(3) 0.45938(17) 0.0487(9) Uani 1 1 d . . . . .
H21A H 0.5958 0.2184 0.4461 0.058 Uiso 1 1 calc R . . . .
H21B H 0.6233 0.3131 0.4787 0.058 Uiso 1 1 calc R . . . .
N6 N 0.52295(9) 0.6248(2) 0.64427(12) 0.0402(6) Uani 1 1 d . . . . .
N14 N 0.46668(9) 0.4245(2) 0.66091(13) 0.0451(7) Uani 1 1 d . . . . .
H14 H 0.4369 0.4273 0.6815 0.054 Uiso 1 1 calc R . . . .
N10 N 0.77437(10) 0.5923(3) 0.45628(14) 0.0530(8) Uani 1 1 d . . . . .
H10 H 0.7966 0.6060 0.4225 0.064 Uiso 1 1 calc R . . . .
N13 N 0.50089(9) 0.4014(2) 0.54684(12) 0.0406(6) Uani 1 1 d . . . . .
N3 N 0.66331(11) 0.7814(3) 0.44292(14) 0.0549(8) Uani 1 1 d . . . . .
N8 N 0.68890(9) 0.7064(2) 0.58111(12) 0.0436(7) Uani 1 1 d . . . . .
N9 N 0.71967(9) 0.6816(2) 0.53542(13) 0.0475(7) Uani 1 1 d . . . . .
N5 N 0.56952(10) 0.8571(2) 0.57091(14) 0.0482(7) Uani 1 1 d . . . . .
H5 H 0.5699 0.9105 0.6057 0.058 Uiso 1 1 calc R . . . .
C15 C 0.75678(11) 0.6425(3) 0.56446(16) 0.0486(8) Uani 1 1 d . . . . .
C23 C 0.54345(13) 0.2528(3) 0.56161(17) 0.0493(9) Uani 1 1 d . . . . .
H23 H 0.5553 0.1885 0.5784 0.059 Uiso 1 1 calc R . . . .
O23 O 0.81071(11) 0.8739(3) 0.34477(16) 0.0837(9) Uani 1 1 d . . . . .
C17 C 0.75794(14) 0.4782(3) 0.4529(2) 0.0631(11) Uani 1 1 d . . . . .
H17A H 0.7387 0.4629 0.4893 0.076 Uiso 1 1 calc R . . . .
H17B H 0.7835 0.4284 0.4542 0.076 Uiso 1 1 calc R . . . .
N7 N 0.62867(8) 0.7140(2) 0.66879(13) 0.0406(6) Uani 1 1 d . . . . .
H7 H 0.6106 0.7629 0.6957 0.049 Uiso 1 1 calc R . . . .
N4 N 0.63241(10) 0.8046(2) 0.48834(14) 0.0518(8) Uani 1 1 d . . . . .
C22 C 0.55740(11) 0.3089(3) 0.50699(15) 0.0411(7) Uani 1 1 d . . . . .
C8 C 0.52690(12) 0.7960(3) 0.57831(19) 0.0535(9) Uani 1 1 d . . . . .
H8A H 0.5260 0.7382 0.5467 0.064 Uiso 1 1 calc R . . . .
H8B H 0.5018 0.8450 0.5697 0.064 Uiso 1 1 calc R . . . .
N11 N 0.58638(9) 0.3657(2) 0.40235(13) 0.0455(7) Uani 1 1 d . . . . .
H11 H 0.5735 0.3160 0.3705 0.055 Uiso 1 1 calc R . . . .
O22 O 0.79671(14) 0.8350(3) 0.44267(17) 0.1027(13) Uani 1 1 d . . . . .
C9 C 0.52022(12) 0.7453(3) 0.64416(17) 0.0489(9) Uani 1 1 d . . . . .
H9A H 0.5431 0.7741 0.6728 0.059 Uiso 1 1 calc R . . . .
H9B H 0.4908 0.7671 0.6605 0.059 Uiso 1 1 calc R . . . .
N2N N 0.82139(13) 0.8733(3) 0.4025(2) 0.0726(10) Uani 1 1 d . . . . .
C12 C 0.67643(11) 0.7094(3) 0.69302(15) 0.0484(9) Uani 1 1 d . . . . .
H12A H 0.6791 0.6542 0.7260 0.058 Uiso 1 1 calc R . . . .
H12B H 0.6850 0.7794 0.7110 0.058 Uiso 1 1 calc R . . . .
C27 C 0.50790(11) 0.5837(3) 0.70664(15) 0.0480(8) Uani 1 1 d . . . . .
H27A H 0.4793 0.6180 0.7177 0.058 Uiso 1 1 calc R . . . .
H27B H 0.5300 0.6042 0.7388 0.058 Uiso 1 1 calc R . . . .
C16 C 0.79484(12) 0.6135(4) 0.51984(18) 0.0573(10) Uani 1 1 d . . . . .
H16A H 0.8163 0.6734 0.5172 0.069 Uiso 1 1 calc R . . . .
H16B H 0.8106 0.5490 0.5350 0.069 Uiso 1 1 calc R . . . .
C4 C 0.65352(16) 0.8425(4) 0.39169(18) 0.0637(11) Uani 1 1 d . . . . .
C24 C 0.50795(12) 0.3149(3) 0.58500(16) 0.0447(8) Uani 1 1 d . . . . .
C25 C 0.47634(15) 0.3092(3) 0.64070(18) 0.0565(10) Uani 1 1 d . . . . .
H25A H 0.4902 0.2688 0.6754 0.068 Uiso 1 1 calc R . . . .
H25B H 0.4485 0.2725 0.6287 0.068 Uiso 1 1 calc R . . . .
C11 C 0.60874(10) 0.6028(3) 0.66974(16) 0.0425(8) Uani 1 1 d . . . . .
H11A H 0.5992 0.5868 0.7130 0.051 Uiso 1 1 calc R . . . .
H11B H 0.6324 0.5509 0.6588 0.051 Uiso 1 1 calc R . . . .
N2 N 0.72269(13) 0.7536(3) 0.35133(15) 0.0683(10) Uani 1 1 d . . . . .
H2 H 0.7514 0.7938 0.3487 0.082 Uiso 1 1 calc R . . . .
C10 C 0.56830(10) 0.5830(3) 0.62530(15) 0.0402(7) Uani 1 1 d . . . . .
H10A H 0.5757 0.6147 0.5842 0.048 Uiso 1 1 calc R . . . .
H10B H 0.5656 0.5047 0.6190 0.048 Uiso 1 1 calc R . . . .
C26 C 0.50203(12) 0.4611(3) 0.70722(16) 0.0518(9) Uani 1 1 d . . . . .
H26A H 0.5307 0.4267 0.6967 0.062 Uiso 1 1 calc R . . . .
H26B H 0.4935 0.4378 0.7498 0.062 Uiso 1 1 calc R . . . .
C6 C 0.60382(13) 0.8803(3) 0.46562(18) 0.0540(9) Uani 1 1 d . . . . .
C20 C 0.62902(12) 0.4048(3) 0.37283(19) 0.0559(9) Uani 1 1 d . . . . .
H20A H 0.6228 0.4309 0.3300 0.067 Uiso 1 1 calc R . . . .
H20B H 0.6503 0.3446 0.3698 0.067 Uiso 1 1 calc R . . . .
C18 C 0.73129(15) 0.4603(4) 0.3914(2) 0.0723(12) Uani 1 1 d . U . . .
H18A H 0.7515 0.4686 0.3552 0.087 Uiso 1 1 calc R . . . .
H18B H 0.7196 0.3862 0.3908 0.087 Uiso 1 1 calc R . . . .
N1N N 0.63093(13) 1.0389(3) 0.64788(16) 0.0601(9) Uani 1 1 d . U . . .
O12A O 0.6518(7) 0.9560(17) 0.6400(9) 0.084(5) Uani 0.5 1 d . U P A 1
O11A O 0.5920(5) 1.0438(16) 0.6568(9) 0.055(3) Uani 0.5 1 d . . P A 1
O13A O 0.6526(6) 1.1209(15) 0.6594(10) 0.130(7) Uani 0.5 1 d . U P A 1
O12B O 0.6516(7) 0.9630(18) 0.6176(9) 0.093(6) Uani 0.5 1 d . U P A 2
O11B O 0.5884(7) 1.0211(17) 0.6694(9) 0.079(5) Uani 0.5 1 d . . P A 2
O13B O 0.6501(5) 1.1271(9) 0.6446(9) 0.104(5) Uani 0.5 1 d . U P A 2
C5 C 0.61560(16) 0.9060(4) 0.4038(2) 0.0700(12) Uani 1 1 d . . . . .
H5A H 0.6013 0.9550 0.3765 0.084 Uiso 1 1 calc R . . . .
C7 C 0.56935(14) 0.9224(3) 0.5108(2) 0.0658(11) Uani 1 1 d . . . . .
H7A H 0.5396 0.9187 0.4913 0.079 Uiso 1 1 calc R . . . .
H7B H 0.5757 0.9984 0.5206 0.079 Uiso 1 1 calc R . . . .
C19 C 0.64965(14) 0.4957(3) 0.41160(18) 0.0557(9) Uani 1 1 d . U . . .
H19A H 0.6283 0.5559 0.4138 0.067 Uiso 1 1 calc R . . . .
H19B H 0.6547 0.4696 0.4547 0.067 Uiso 1 1 calc R . . . .
C13 C 0.70689(11) 0.6816(3) 0.63807(15) 0.0426(8) Uani 1 1 d . . . . .
O21 O 0.85742(15) 0.9104(5) 0.4190(2) 0.146(2) Uani 1 1 d . . . . .
C2 C 0.72548(17) 0.6629(4) 0.30551(19) 0.0796(15) Uani 1 1 d . . . . .
H2A H 0.7551 0.6287 0.3082 0.096 Uiso 1 1 calc R . . . .
H2B H 0.7215 0.6906 0.2625 0.096 Uiso 1 1 calc R . . . .
C14 C 0.75027(11) 0.6403(3) 0.62926(16) 0.0501(9) Uani 1 1 d . . . . .
H14A H 0.7704 0.6165 0.6604 0.060 Uiso 1 1 calc R . . . .
C3 C 0.68552(17) 0.8335(4) 0.3368(2) 0.0806(13) Uani 1 1 d . . . . .
H3A H 0.6986 0.9046 0.3279 0.097 Uiso 1 1 calc R . . . .
H3B H 0.6691 0.8096 0.2992 0.097 Uiso 1 1 calc R . . . .
C1 C 0.68869(16) 0.5784(4) 0.32018(18) 0.0764(13) Uani 1 1 d . . . . .
H1A H 0.6591 0.6118 0.3154 0.092 Uiso 1 1 calc R . . . .
H1B H 0.6908 0.5183 0.2902 0.092 Uiso 1 1 calc R . . . .
N3N N 0.60163(17) 0.1362(4) 0.29299(17) 0.0759(10) Uani 1 1 d . U . . .
O32B O 0.5777(5) 0.2013(15) 0.2872(9) 0.140(8) Uani 0.5 1 d . U P B 1
O33B O 0.5969(6) 0.0432(16) 0.2692(8) 0.089(4) Uani 0.5 1 d . U P B 1
O31B O 0.6406(2) 0.1493(5) 0.3261(3) 0.0839(19) Uani 0.5 1 d . U P B 1
O31A O 0.5822(4) 0.1391(7) 0.3495(4) 0.135(4) Uani 0.5 1 d . . P B 2
O33A O 0.6010(5) 0.0506(16) 0.2622(9) 0.079(4) Uani 0.5 1 d . U P B 2
O32A O 0.5902(5) 0.2226(11) 0.2679(8) 0.099(4) Uani 0.5 1 d . U P B 2
O1W O 0.59700(11) 0.8037(3) 0.79097(14) 0.0885(11) Uani 1 1 d D . . . .
H1WA H 0.59855(12) 0.7380(12) 0.79520(16) 0.106 Uiso 1 1 d DGR . . . .
H1WB H 0.6209(4) 0.8218(4) 0.8049(3) 0.106 Uiso 1 1 d DGR . . . .
N1 N 0.69369(10) 0.5370(3) 0.38491(15) 0.0596(8) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 N12 1.920(3) . ?
Cu3 N14 2.081(3) 5_666 ?
Cu3 N13 1.936(3) 5_666 ?
Cu3 N11 2.090(3) . ?
Cu2 N8 1.914(3) . ?
Cu2 N5 2.071(3) . ?
Cu2 N7 2.040(3) . ?
Cu2 N4 1.917(3) . ?
Cu1 N10 2.082(3) . ?
Cu1 N3 1.946(3) . ?
Cu1 N9 1.927(3) . ?
Cu1 N2 2.086(3) . ?
Cu1 N1 2.373(3) . ?
N12 N13 1.359(3) . ?
N12 C22 1.333(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.492(5) . ?
C21 N11 1.500(4) . ?
N6 C9 1.476(4) . ?
N6 C27 1.470(4) . ?
N6 C10 1.487(4) . ?
N14 Cu3 2.081(3) 5_666 ?
N14 H14 0.9800 . ?
N14 C25 1.500(5) . ?
N14 C26 1.494(4) . ?
N10 H10 0.9800 . ?
N10 C17 1.479(5) . ?
N10 C16 1.487(5) . ?
N13 Cu3 1.936(3) 5_666 ?
N13 C24 1.343(4) . ?
N3 N4 1.349(4) . ?
N3 C4 1.340(5) . ?
N8 N9 1.355(4) . ?
N8 C13 1.342(4) . ?
N9 C15 1.341(4) . ?
N5 H5 0.9800 . ?
N5 C8 1.471(5) . ?
N5 C7 1.493(5) . ?
C15 C16 1.504(5) . ?
C15 C14 1.373(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.397(5) . ?
C23 C24 1.384(5) . ?
O23 N2N 1.252(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.527(6) . ?
N7 H7 0.9800 . ?
N7 C12 1.499(4) . ?
N7 C11 1.482(4) . ?
N4 C6 1.340(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.527(5) . ?
N11 H11 0.9800 . ?
N11 C20 1.481(4) . ?
O22 N2N 1.208(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N2N O21 1.207(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.500(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.509(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C4 C5 1.386(6) . ?
C4 C3 1.492(6) . ?
C24 C25 1.497(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.533(4) . ?
N2 H2 0.9800 . ?
N2 C2 1.470(5) . ?
N2 C3 1.500(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C6 C5 1.378(6) . ?
C6 C7 1.483(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.506(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N1 1.459(6) . ?
N1N O12A 1.197(19) . ?
N1N O11A 1.166(15) . ?
N1N O13A 1.215(15) . ?
N1N O12B 1.28(2) . ?
N1N O11B 1.351(17) . ?
N1N O13B 1.221(13) . ?
C5 H5A 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 N1 1.503(5) . ?
C13 C14 1.388(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.530(6) . ?
C14 H14A 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 N1 1.457(5) . ?
N3N O32B 1.072(16) . ?
N3N O33B 1.25(2) . ?
N3N O31B 1.355(7) . ?
N3N O31A 1.317(9) . ?
N3N O33A 1.230(18) . ?
N3N O32A 1.228(14) . ?
O1W H1WA 0.810(14) . ?
O1W H1WB 0.795(13) . ?

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
N12 Cu3 N14 174.51(11) . 5_666 ?
N12 Cu3 N13 93.47(11) . 5_666 ?
N12 Cu3 N11 81.35(11) . . ?
N14 Cu3 N11 103.93(11) 5_666 . ?
N13 Cu3 N14 81.04(11) 5_666 5_666 ?
N13 Cu3 N11 163.38(11) 5_666 . ?
N8 Cu2 N5 174.57(12) . . ?
N8 Cu2 N7 80.61(11) . . ?
N8 Cu2 N4 95.23(12) . . ?
N7 Cu2 N5 102.79(11) . . ?
N4 Cu2 N5 81.96(12) . . ?
N4 Cu2 N7 171.35(12) . . ?
N10 Cu1 N2 105.89(14) . . ?
N10 Cu1 N1 80.69(12) . . ?
N3 Cu1 N10 173.04(12) . . ?
N3 Cu1 N2 81.06(14) . . ?
N3 Cu1 N1 101.23(13) . . ?
N9 Cu1 N10 79.28(12) . . ?
N9 Cu1 N3 93.98(12) . . ?
N9 Cu1 N2 161.77(13) . . ?
N9 Cu1 N1 118.34(12) . . ?
N2 Cu1 N1 79.88(13) . . ?
N13 N12 Cu3 130.2(2) . . ?
C22 N12 Cu3 120.1(2) . . ?
C22 N12 N13 108.3(3) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C22 C21 N11 110.3(3) . . ?
N11 C21 H21A 109.6 . . ?
N11 C21 H21B 109.6 . . ?
C9 N6 C10 113.1(2) . . ?
C27 N6 C9 109.0(3) . . ?
C27 N6 C10 113.1(3) . . ?
Cu3 N14 H14 109.2 5_666 . ?
C25 N14 Cu3 108.2(2) . 5_666 ?
C25 N14 H14 109.2 . . ?
C26 N14 Cu3 111.6(2) . 5_666 ?
C26 N14 H14 109.2 . . ?
C26 N14 C25 109.5(3) . . ?
Cu1 N10 H10 110.2 . . ?
C17 N10 Cu1 106.5(2) . . ?
C17 N10 H10 110.2 . . ?
C17 N10 C16 110.0(3) . . ?
C16 N10 Cu1 109.6(2) . . ?
C16 N10 H10 110.2 . . ?
N12 N13 Cu3 130.5(2) . 5_666 ?
C24 N13 Cu3 118.2(2) . 5_666 ?
C24 N13 N12 108.1(3) . . ?
N4 N3 Cu1 132.1(2) . . ?
C4 N3 Cu1 119.9(3) . . ?
C4 N3 N4 107.7(3) . . ?
N9 N8 Cu2 132.5(2) . . ?
C13 N8 Cu2 119.1(2) . . ?
C13 N8 N9 108.3(3) . . ?
N8 N9 Cu1 132.3(2) . . ?
C15 N9 Cu1 119.9(2) . . ?
C15 N9 N8 107.8(3) . . ?
Cu2 N5 H5 105.7 . . ?
C8 N5 Cu2 118.5(2) . . ?
C8 N5 H5 105.7 . . ?
C8 N5 C7 111.0(3) . . ?
C7 N5 Cu2 109.2(2) . . ?
C7 N5 H5 105.7 . . ?
N9 C15 C16 114.3(3) . . ?
N9 C15 C14 110.0(3) . . ?
C14 C15 C16 135.7(3) . . ?
C22 C23 H23 127.9 . . ?
C24 C23 H23 127.9 . . ?
C24 C23 C22 104.1(3) . . ?
N10 C17 H17A 109.6 . . ?
N10 C17 H17B 109.6 . . ?
N10 C17 C18 110.2(4) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
Cu2 N7 H7 109.7 . . ?
C12 N7 Cu2 108.1(2) . . ?
C12 N7 H7 109.7 . . ?
C11 N7 Cu2 110.02(19) . . ?
C11 N7 H7 109.7 . . ?
C11 N7 C12 109.5(3) . . ?
N3 N4 Cu2 132.2(2) . . ?
C6 N4 Cu2 117.9(3) . . ?
C6 N4 N3 108.6(3) . . ?
N12 C22 C21 115.3(3) . . ?
N12 C22 C23 109.7(3) . . ?
C23 C22 C21 134.9(3) . . ?
N5 C8 H8A 108.7 . . ?
N5 C8 H8B 108.7 . . ?
N5 C8 C9 114.3(3) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
Cu3 N11 H11 104.1 . . ?
C21 N11 Cu3 110.8(2) . . ?
C21 N11 H11 104.1 . . ?
C20 N11 Cu3 119.2(2) . . ?
C20 N11 C21 112.7(3) . . ?
C20 N11 H11 104.1 . . ?
N6 C9 C8 113.6(3) . . ?
N6 C9 H9A 108.9 . . ?
N6 C9 H9B 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
O22 N2N O23 121.7(4) . . ?
O21 N2N O23 119.8(4) . . ?
O21 N2N O22 118.5(5) . . ?
N7 C12 H12A 110.1 . . ?
N7 C12 H12B 110.1 . . ?
N7 C12 C13 108.1(2) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
N6 C27 H27A 109.1 . . ?
N6 C27 H27B 109.1 . . ?
N6 C27 C26 112.4(3) . . ?
H27A C27 H27B 107.9 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
N10 C16 C15 107.2(3) . . ?
N10 C16 H16A 110.3 . . ?
N10 C16 H16B 110.3 . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
N3 C4 C5 109.8(4) . . ?
N3 C4 C3 116.2(4) . . ?
C5 C4 C3 133.9(4) . . ?
N13 C24 C23 109.8(3) . . ?
N13 C24 C25 113.9(3) . . ?
C23 C24 C25 136.3(3) . . ?
N14 C25 H25A 110.3 . . ?
N14 C25 H25B 110.3 . . ?
C24 C25 N14 107.2(3) . . ?
C24 C25 H25A 110.3 . . ?
C24 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
N7 C11 H11A 108.2 . . ?
N7 C11 H11B 108.2 . . ?
N7 C11 C10 116.4(3) . . ?
H11A C11 H11B 107.3 . . ?
C10 C11 H11A 108.2 . . ?
C10 C11 H11B 108.2 . . ?
Cu1 N2 H2 107.0 . . ?
C2 N2 Cu1 109.9(3) . . ?
C2 N2 H2 107.0 . . ?
C2 N2 C3 113.6(4) . . ?
C3 N2 Cu1 111.9(2) . . ?
C3 N2 H2 107.0 . . ?
N6 C10 C11 118.9(3) . . ?
N6 C10 H10A 107.6 . . ?
N6 C10 H10B 107.6 . . ?
C11 C10 H10A 107.6 . . ?
C11 C10 H10B 107.6 . . ?
H10A C10 H10B 107.0 . . ?
N14 C26 C27 111.9(3) . . ?
N14 C26 H26A 109.2 . . ?
N14 C26 H26B 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N4 C6 C5 109.5(4) . . ?
N4 C6 C7 116.4(3) . . ?
C5 C6 C7 134.0(4) . . ?
N11 C20 H20A 109.5 . . ?
N11 C20 H20B 109.5 . . ?
N11 C20 C19 110.8(3) . . ?
H20A C20 H20B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N1 C18 C17 112.2(3) . . ?
N1 C18 H18A 109.2 . . ?
N1 C18 H18B 109.2 . . ?
O12A N1N O13A 117.1(15) . . ?
O11A N1N O12A 124.9(15) . . ?
O11A N1N O13A 116.4(14) . . ?
O12B N1N O11B 119.5(14) . . ?
O13B N1N O12B 113.1(12) . . ?
O13B N1N O11B 126.2(12) . . ?
C4 C5 H5A 127.8 . . ?
C6 C5 C4 104.4(4) . . ?
C6 C5 H5A 127.8 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
C6 C7 N5 110.6(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N1 C19 C20 113.4(3) . . ?
N1 C19 H19A 108.9 . . ?
N1 C19 H19B 108.9 . . ?
N8 C13 C12 113.3(3) . . ?
N8 C13 C14 109.2(3) . . ?
C14 C13 C12 137.5(3) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
N2 C2 C1 109.8(3) . . ?
H2A C2 H2B 108.2 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C15 C14 C13 104.7(3) . . ?
C15 C14 H14A 127.7 . . ?
C13 C14 H14A 127.7 . . ?
C4 C3 N2 110.8(3) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N1 C1 C2 110.5(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
O32B N3N O33B 123.8(13) . . ?
O32B N3N O31B 122.1(10) . . ?
O33B N3N O31B 114.1(9) . . ?
O33A N3N O31A 119.2(11) . . ?
O32A N3N O31A 104.0(9) . . ?
O32A N3N O33A 120.2(12) . . ?
H1WA O1W H1WB 100.7 . . ?
C18 N1 Cu1 103.7(2) . . ?
C18 N1 C19 114.0(3) . . ?
C19 N1 Cu1 109.6(2) . . ?
C1 N1 Cu1 103.8(2) . . ?
C1 N1 C18 112.8(3) . . ?
C1 N1 C19 112.1(3) . . ?
####################################################################### 
# 
# 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_COMPOUND_4
_database_code_depnum_ccdc_archive 'CCDC 983274'
#Added by publCIF

_audit_update_record             
;
2014-12-29 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;


_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;

_shelx_SHELXL_version_number     2013-4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C54 H90 Cl2 Cu6 N28,2(C4H5N3O),4(Cl),10.166(H2O),4.18(O)'
_chemical_formula_sum            'C62 H120.33 Cl6 Cu6 N34 O16.35'
_chemical_formula_weight         2197.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   17.2950(7)
_cell_length_b                   12.2060(4)
_cell_length_c                   23.1240(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.390(2)
_cell_angle_gamma                90
_cell_volume                     4860.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             2274.2
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.528
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.4350
_exptl_absorpt_correction_T_max  0.4447
_exptl_absorpt_correction_T_ave  0.4405
_exptl_crystal_size_rad          0.3500
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_reflns_number            19352
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.045
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             10887
_reflns_number_gt                7037
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    Sir97
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program. J.
Appl. Cryst. (2009). 42, 339-341.
;

_computing_publication_material  
;
O. V. Dolomanov, et al. J. Appl. Cryst. (2009).
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1287P)²+7.3403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10887
_refine_ls_number_parameters     626
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.2239
_refine_ls_wR_factor_gt          0.1967
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.11384(3) -0.09614(5) 0.03862(3) 0.04207(19) Uani 1 1 d . . . . .
Cu2 Cu 0.21119(3) 0.15425(5) -0.03804(3) 0.04209(19) Uani 1 1 d . . . . .
Cu3 Cu 0.54605(3) 0.14379(5) -0.01280(3) 0.04025(19) Uani 1 1 d . . . . .
Cl1 Cl 0.09205(8) 0.25523(14) -0.10068(9) 0.0670(5) Uani 1 1 d . . . . .
Cl2 Cl 0.21234(9) 0.04574(12) 0.54114(9) 0.0687(5) Uani 1 1 d . . . . .
N9 N 0.1655(2) -0.0857(3) -0.0326(2) 0.0417(10) Uani 1 1 d . . . . .
N5 N 0.2442(2) 0.2985(3) 0.0030(2) 0.0430(10) Uani 1 1 d . . . . .
H5 H 0.2560 0.3536 -0.0258 0.052 Uiso 1 1 calc R U . . .
N2 N 0.0508(2) -0.0866(4) 0.1105(2) 0.0469(11) Uani 1 1 d . . . . .
H2 H 0.0095 -0.1417 0.1073 0.056 Uiso 1 1 calc R U . . .
N13 N 0.5320(2) 0.0615(3) 0.0570(2) 0.0409(10) Uani 1 1 d . . . . .
N8 N 0.1980(2) 0.0005(4) -0.0580(2) 0.0434(10) Uani 1 1 d . . . . .
N12 N 0.4874(2) -0.0258(3) 0.0649(2) 0.0395(10) Uani 1 1 d . . . . .
C13 C 0.2098(3) -0.0270(5) -0.1123(3) 0.0471(13) Uani 1 1 d . . . . .
N7 N 0.2673(2) 0.1571(4) -0.1124(2) 0.0439(10) Uani 1 1 d . . . . .
H7 H 0.2500 0.2235 -0.1336 0.053 Uiso 1 1 calc R U . . .
C9 C 0.3766(3) 0.2060(4) 0.0225(3) 0.0439(12) Uani 1 1 d . . . . .
H9A H 0.4101 0.1811 0.0560 0.053 Uiso 1 1 calc R U . . .
H9B H 0.3508 0.1417 0.0053 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2379(3) 0.0611(5) -0.1495(3) 0.0551(14) Uani 1 1 d . . . . .
H12A H 0.1959 0.0849 -0.1775 0.066 Uiso 1 1 calc R U . . .
H12B H 0.2795 0.0331 -0.1708 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1387(3) 0.2374(4) 0.0556(3) 0.0447(12) Uani 1 1 d . . . . .
C3 C 0.0162(3) 0.0245(5) 0.1146(3) 0.0513(14) Uani 1 1 d . . . . .
H3A H 0.0108 0.0424 0.1549 0.062 Uiso 1 1 calc R U . . .
H3B H -0.0348 0.0265 0.0933 0.062 Uiso 1 1 calc R U . . .
N6 N 0.4270(2) 0.2501(3) -0.0199(2) 0.0438(10) Uani 1 1 d . . . . .
C24 C 0.5528(3) 0.1068(4) 0.1084(3) 0.0445(12) Uani 1 1 d . . . . .
C25 C 0.6039(3) 0.2065(4) 0.1051(3) 0.0510(14) Uani 1 1 d . . . . .
H25A H 0.5967 0.2558 0.1370 0.061 Uiso 1 1 calc R U . . .
H25B H 0.6580 0.1848 0.1075 0.061 Uiso 1 1 calc R U . . .
N4 N 0.1567(3) 0.1427(3) 0.0304(2) 0.0478(11) Uani 1 1 d . . . . .
N14 N 0.5815(2) 0.2615(3) 0.0489(2) 0.0447(11) Uani 1 1 d . . . . .
H14 H 0.6266 0.3007 0.0365 0.054 Uiso 1 1 calc R U . . .
N10 N 0.0804(3) -0.2495(4) 0.0006(2) 0.0482(11) Uani 1 1 d . . . . .
H10 H 0.0242 -0.2475 -0.0102 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3140(3) 0.2796(5) 0.0450(3) 0.0490(13) Uani 1 1 d . . . . .
H8A H 0.2971 0.2468 0.0799 0.059 Uiso 1 1 calc R U . . .
H8B H 0.3371 0.3499 0.0558 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3871(3) 0.2649(4) -0.0792(3) 0.0466(13) Uani 1 1 d . . . . .
H10A H 0.4239 0.2951 -0.1041 0.056 Uiso 1 1 calc R U . . .
H10B H 0.3455 0.3177 -0.0774 0.056 Uiso 1 1 calc R U . . .
C26 C 0.5168(3) 0.3420(4) 0.0549(3) 0.0503(14) Uani 1 1 d . . . . .
H26A H 0.4857 0.3170 0.0851 0.060 Uiso 1 1 calc R U . . .
H26B H 0.5388 0.4125 0.0667 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4812(3) -0.0364(5) 0.1212(3) 0.0463(13) Uani 1 1 d . . . . .
N1 N 0.1860(2) -0.2199(4) 0.1040(2) 0.0521(12) Uani 1 1 d . . . . .
C21 C 0.4366(3) -0.1360(5) 0.1389(3) 0.0526(14) Uani 1 1 d . . . . .
H21A H 0.4715 -0.1865 0.1606 0.063 Uiso 1 1 calc R U . . .
H21B H 0.3968 -0.1139 0.1634 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1567(3) -0.1670(4) -0.0712(3) 0.0443(12) Uani 1 1 d . . . . .
C16 C 0.1194(3) -0.2685(5) -0.0527(3) 0.0533(14) Uani 1 1 d . . . . .
H16A H 0.1584 -0.3253 -0.0455 0.064 Uiso 1 1 calc R U . . .
H16B H 0.0817 -0.2936 -0.0835 0.064 Uiso 1 1 calc R U . . .
C1 C 0.1419(4) -0.2187(5) 0.1566(3) 0.0598(16) Uani 1 1 d . . . . .
H1A H 0.1769 -0.2340 0.1910 0.072 Uiso 1 1 calc R U . . .
H1B H 0.1023 -0.2753 0.1532 0.072 Uiso 1 1 calc R U . . .
N3 N 0.1145(3) 0.0604(4) 0.0513(2) 0.0465(11) Uani 1 1 d . . . . .
C14 C 0.1851(3) -0.1326(5) -0.1229(3) 0.0490(13) Uani 1 1 d . . . . .
H14A H 0.1867 -0.1725 -0.1570 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0689(3) 0.1048(5) 0.0894(2) 0.0451(12) Uani 1 1 d . . . . .
N11 N 0.3998(2) -0.1911(4) 0.0847(2) 0.0467(11) Uani 1 1 d . . . . .
H11 H 0.4054 -0.2706 0.0894 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4657(3) 0.3551(4) -0.0008(3) 0.0495(14) Uani 1 1 d . . . . .
H27A H 0.4264 0.4100 0.0044 0.059 Uiso 1 1 calc R U . . .
H27B H 0.4968 0.3808 -0.0309 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3147(3) -0.1644(5) 0.0723(3) 0.0553(15) Uani 1 1 d . . . . .
H20A H 0.2942 -0.2020 0.0372 0.066 Uiso 1 1 calc R U . . .
H20B H 0.3086 -0.0863 0.0658 0.066 Uiso 1 1 calc R U . . .
C18 C 0.1766(3) -0.3282(5) 0.0755(3) 0.0549(15) Uani 1 1 d . . . . .
H18A H 0.1843 -0.3854 0.1046 0.066 Uiso 1 1 calc R U . . .
H18B H 0.2156 -0.3370 0.0484 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2681(3) -0.1988(6) 0.1229(3) 0.0627(17) Uani 1 1 d . . . . .
H19A H 0.2910 -0.2646 0.1408 0.075 Uiso 1 1 calc R U . . .
H19B H 0.2715 -0.1414 0.1520 0.075 Uiso 1 1 calc R U . . .
C2 C 0.1044(4) -0.1086(6) 0.1627(3) 0.0588(15) Uani 1 1 d . . . . .
H2A H 0.0761 -0.1080 0.1970 0.071 Uiso 1 1 calc R U . . .
H2B H 0.1440 -0.0522 0.1672 0.071 Uiso 1 1 calc R U . . .
C23 C 0.5221(3) 0.0470(5) 0.1518(3) 0.0513(14) Uani 1 1 d . . . . .
H23 H 0.5274 0.0595 0.1917 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3535(3) 0.1596(5) -0.1063(3) 0.0471(13) Uani 1 1 d . . . . .
H11A H 0.3719 0.1507 -0.1444 0.057 Uiso 1 1 calc R U . . .
H11B H 0.3727 0.0981 -0.0825 0.057 Uiso 1 1 calc R U . . .
C17 C 0.0966(4) -0.3398(5) 0.0435(3) 0.0583(16) Uani 1 1 d . . . . .
H17A H 0.0929 -0.4096 0.0234 0.070 Uiso 1 1 calc R U . . .
H17B H 0.0578 -0.3388 0.0712 0.070 Uiso 1 1 calc R U . . .
C5 C 0.0820(3) 0.2166(5) 0.0937(3) 0.0496(14) Uani 1 1 d . . . . .
H5A H 0.0584 0.2667 0.1167 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1787(3) 0.3361(4) 0.0347(3) 0.0518(14) Uani 1 1 d . . . . .
H7A H 0.1427 0.3792 0.0092 0.062 Uiso 1 1 calc R U . . .
H7B H 0.1977 0.3815 0.0674 0.062 Uiso 1 1 calc R U . . .
N2C N 0.0023(5) 0.3640(7) 0.2086(4) 0.103(2) Uani 1 1 d . U . . .
C3C C -0.0671(8) 0.3302(10) 0.2215(5) 0.1171(17) Uani 1 1 d . U . . .
N7C N -0.0703(6) 0.2319(7) 0.2514(4) 0.120(2) Uani 1 1 d D U . . .
H7CA H -0.1181(13) 0.206(4) 0.264(3) 0.144 Uiso 1 1 d DR U . . .
H7CB H -0.0276(14) 0.210(3) 0.252(3) 0.144 Uiso 1 1 d DR U . . .
C6C C -0.0600(6) 0.5130(7) 0.1611(5) 0.105(3) Uani 1 1 d . U . . .
H6C H -0.0571 0.5748 0.1379 0.126 Uiso 1 1 calc R U . . .
O1C O 0.0695(5) 0.5008(8) 0.1662(5) 0.179(4) Uani 1 1 d . . . . .
C1C C 0.0065(7) 0.4605(9) 0.1800(6) 0.119(3) Uani 1 1 d . U . . .
C5C C -0.1283(7) 0.4803(9) 0.1741(5) 0.118(3) Uani 1 1 d . U . . .
H5C H -0.1720 0.5206 0.1606 0.141 Uiso 1 1 calc R U . . .
Cl3 Cl 0.7529(3) 0.1752(3) 0.27424(17) 0.1596(14) Uani 1 1 d . . . . .
N4C N -0.1380(6) 0.3862(7) 0.2079(4) 0.1171(17) Uani 1 1 d . U . . .
H4C H -0.1818 0.3653 0.2189 0.141 Uiso 1 1 calc R U . . .
O3 O 0.1170(5) 1.0746(6) 0.4162(4) 0.124(2) Uani 1 1 d G . . . .
H3C H 0.1392 1.0526 0.4485 0.186 Uiso 1 1 d G U . . .
H3D H 0.1255 1.0293 0.3897 0.186 Uiso 1 1 d G U . . .
O2 O 0.5749(8) 0.2628(12) 0.2607(5) 0.245(7) Uani 1 1 d D . . . .
H2C H 0.5564(8) 0.2512(12) 0.2917(6) 0.294 Uiso 1 1 d DR U . . .
H2D H 0.6190(9) 0.2379(13) 0.2645(5) 0.294 Uiso 1 1 d DR U . . .
O4 O 0.0866(10) 0.7716(13) 0.3117(6) 0.218(8) Uani 0.75 1 d D . P . .
H4A H 0.0841(10) 0.8347(14) 0.3123(6) 0.261 Uiso 0.75 1 d DR U P . .
H4B H 0.0409(11) 0.7681(13) 0.2932(6) 0.261 Uiso 0.75 1 d DR U P . .
O1 O 0.6641(10) 0.4719(12) 0.1730(7) 0.141(6) Uani 0.5 1 d D . P . .
H1C H 0.6742(10) 0.4678(12) 0.1403(7) 0.169 Uiso 0.5 1 d DR U P . .
H1D H 0.6860(10) 0.5203(13) 0.1953(7) 0.169 Uiso 0.5 1 d DR U P . .
O8 O 0.2974(15) 0.871(2) 0.3039(11) 0.222(10) Uani 0.5 1 d D U P . .
H8C H 0.3401(17) 0.889(2) 0.2940(11) 0.267 Uiso 0.5 1 d DR U P . .
H8D H 0.2697(16) 0.926(2) 0.3043(11) 0.267 Uiso 0.5 1 d DR U P . .
O9 O 0.3540(10) 0.7433(14) 0.2674(6) 0.144(5) Uani 0.5 1 d D U P A 2
H9C H 0.4010(13) 0.7592(14) 0.2762(6) 0.172 Uiso 0.5 1 d DR U P A 2
H9D H 0.3202(12) 0.7492(14) 0.2892(7) 0.172 Uiso 0.5 1 d DR U P A 2
O5 O 0.1681(16) 0.9551(14) 0.3198(6) 0.192(10) Uani 0.5 1 d . . P B 1
O7 O 0.0485(15) 1.073(2) 0.3405(12) 0.207(9) Uani 0.5 1 d . U P C 2
O6 O 0.2934(19) 0.625(3) 0.2599(14) 0.180(11) Uani 0.34 1 d . U P D 1
O10 O 0.182(2) 0.585(2) 0.3009(15) 0.200(15) Uani 0.3333 1 d D . P E 1
H10C H 0.153(2) 0.637(2) 0.3027(15) 0.240 Uiso 0.3333 1 d DR U P E 1
H10D H 0.154(2) 0.564(2) 0.2719(16) 0.240 Uiso 0.3333 1 d DR U P E 1
O11 O -0.0422(16) 0.960(3) 0.2833(12) 0.256(13) Uani 0.5 1 d D U P . .
H11C H -0.0557(16) 0.900(3) 0.2688(13) 0.307 Uiso 0.5 1 d DR U P . .
H11D H -0.0703(17) 0.948(3) 0.3090(13) 0.307 Uiso 0.5 1 d DR U P . .
O12 O 0.4123(13) 0.6337(17) 0.2364(9) 0.174(7) Uani 0.5 1 d . U P F 1
O13 O 0.231(2) 0.692(3) 0.2980(16) 0.157(13) Uani 0.25 1 d . U P G 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 N3 1.933(5) . ?
Cu1 N9 1.951(4) . ?
Cu1 N2 2.075(5) . ?
Cu1 N10 2.124(5) . ?
Cu1 N1 2.402(5) . ?
Cu2 N4 1.921(5) . ?
Cu2 N8 1.941(4) . ?
Cu2 N7 2.052(5) . ?
Cu2 N5 2.056(4) . ?
Cu2 Cl1 2.7023(17) . ?
Cu3 N12 1.932(4) 3_655 ?
Cu3 N13 1.936(4) . ?
Cu3 N11 2.066(5) 3_655 ?
Cu3 N14 2.076(4) . ?
Cu3 N6 2.427(4) . ?
N9 C15 1.334(7) . ?
N9 N8 1.352(6) . ?
N5 C7 1.481(7) . ?
N5 C8 1.495(7) . ?
N5 H5 0.9800 . ?
N2 C2 1.477(8) . ?
N2 C3 1.488(7) . ?
N2 H2 0.9800 . ?
N13 C24 1.330(7) . ?
N13 N12 1.338(6) . ?
N8 C13 1.332(7) . ?
N12 C22 1.321(7) . ?
N12 Cu3 1.932(4) 3_655 ?
C13 C14 1.373(8) . ?
C13 C12 1.488(8) . ?
N7 C11 1.486(6) . ?
N7 C12 1.512(8) . ?
N7 H7 0.9800 . ?
C9 N6 1.474(7) . ?
C9 C8 1.535(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C6 N4 1.344(7) . ?
C6 C5 1.401(8) . ?
C6 C7 1.492(8) . ?
C3 C4 1.494(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N6 C10 1.486(7) . ?
N6 C27 1.494(7) . ?
C24 C23 1.386(8) . ?
C24 C25 1.510(8) . ?
C25 N14 1.483(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
N4 N3 1.358(6) . ?
N14 C26 1.505(7) . ?
N14 H14 0.9800 . ?
N10 C16 1.479(8) . ?
N10 C17 1.491(8) . ?
N10 H10 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.521(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C26 C27 1.502(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C22 C23 1.394(8) . ?
C22 C21 1.517(8) . ?
N1 C19 1.469(7) . ?
N1 C18 1.479(8) . ?
N1 C1 1.497(8) . ?
C21 N11 1.509(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C15 C14 1.399(8) . ?
C15 C16 1.478(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C1 C2 1.504(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N3 C4 1.351(7) . ?
C14 H14A 0.9300 . ?
C4 C5 1.385(8) . ?
N11 C20 1.508(7) . ?
N11 Cu3 2.066(5) 3_655 ?
N11 H11 0.9800 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C20 C19 1.540(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C18 C17 1.513(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C23 H23 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C5 H5A 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
N2C C3C 1.330(14) . ?
N2C C1C 1.356(13) . ?
C3C N7C 1.389(13) . ?
C3C N4C 1.412(15) . ?
N7C H7CA 0.961(8) . ?
N7C H7CB 0.785(7) . ?
C6C C5C 1.309(14) . ?
C6C C1C 1.353(14) . ?
C6C H6C 0.9300 . ?
O1C C1C 1.264(13) . ?
C5C N4C 1.408(13) . ?
C5C H5C 0.9300 . ?
N4C H4C 0.8600 . ?
O3 H3C 0.8503 . ?
O3 H3D 0.8493 . ?
O2 H2C 0.824(7) . ?
O2 H2D 0.817(7) . ?
O4 H4A 0.773(7) . ?
O4 H4B 0.864(8) . ?
O1 H1C 0.794(7) . ?
O1 H1D 0.850(8) . ?
O8 H8C 0.821(15) . ?
O8 H8D 0.821(15) . ?
O9 H9C 0.842(15) . ?
O9 H9D 0.811(14) . ?
O10 H10C 0.801(14) . ?
O10 H10D 0.829(15) . ?
O11 H11C 0.826(15) . ?
O11 H11D 0.816(14) . ?

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
N3 Cu1 N9 93.81(18) . . ?
N3 Cu1 N2 79.58(18) . . ?
N9 Cu1 N2 171.76(18) . . ?
N3 Cu1 N10 158.6(2) . . ?
N9 Cu1 N10 80.64(18) . . ?
N2 Cu1 N10 103.74(18) . . ?
N3 Cu1 N1 122.08(19) . . ?
N9 Cu1 N1 108.68(17) . . ?
N2 Cu1 N1 79.17(17) . . ?
N10 Cu1 N1 79.14(18) . . ?
N4 Cu2 N8 93.99(18) . . ?
N4 Cu2 N7 176.54(18) . . ?
N8 Cu2 N7 82.58(18) . . ?
N4 Cu2 N5 79.60(18) . . ?
N8 Cu2 N5 163.65(19) . . ?
N7 Cu2 N5 103.84(18) . . ?
N4 Cu2 Cl1 93.82(15) . . ?
N8 Cu2 Cl1 104.27(14) . . ?
N7 Cu2 Cl1 86.55(13) . . ?
N5 Cu2 Cl1 91.23(13) . . ?
N12 Cu3 N13 94.59(18) 3_655 . ?
N12 Cu3 N11 80.67(18) 3_655 3_655 ?
N13 Cu3 N11 156.61(18) . 3_655 ?
N12 Cu3 N14 175.27(19) 3_655 . ?
N13 Cu3 N14 80.70(18) . . ?
N11 Cu3 N14 103.43(18) 3_655 . ?
N12 Cu3 N6 98.85(16) 3_655 . ?
N13 Cu3 N6 99.34(16) . . ?
N11 Cu3 N6 104.02(17) 3_655 . ?
N14 Cu3 N6 82.55(16) . . ?
C15 N9 N8 108.3(4) . . ?
C15 N9 Cu1 118.9(4) . . ?
N8 N9 Cu1 131.3(3) . . ?
C7 N5 C8 109.5(5) . . ?
C7 N5 Cu2 107.5(3) . . ?
C8 N5 Cu2 109.9(3) . . ?
C7 N5 H5 110.0 . . ?
C8 N5 H5 110.0 . . ?
Cu2 N5 H5 110.0 . . ?
C2 N2 C3 109.8(5) . . ?
C2 N2 Cu1 108.0(3) . . ?
C3 N2 Cu1 110.3(3) . . ?
C2 N2 H2 109.6 . . ?
C3 N2 H2 109.6 . . ?
Cu1 N2 H2 109.6 . . ?
C24 N13 N12 108.6(4) . . ?
C24 N13 Cu3 119.0(4) . . ?
N12 N13 Cu3 130.3(4) . . ?
C13 N8 N9 108.7(4) . . ?
C13 N8 Cu2 116.3(4) . . ?
N9 N8 Cu2 133.8(3) . . ?
C22 N12 N13 108.3(4) . . ?
C22 N12 Cu3 119.6(3) . 3_655 ?
N13 N12 Cu3 130.6(4) . 3_655 ?
N8 C13 C14 109.4(5) . . ?
N8 C13 C12 116.8(5) . . ?
C14 C13 C12 133.5(6) . . ?
C11 N7 C12 110.5(4) . . ?
C11 N7 Cu2 118.1(4) . . ?
C12 N7 Cu2 107.7(3) . . ?
C11 N7 H7 106.7 . . ?
C12 N7 H7 106.7 . . ?
Cu2 N7 H7 106.7 . . ?
N6 C9 C8 119.5(4) . . ?
N6 C9 H9A 107.5 . . ?
C8 C9 H9A 107.5 . . ?
N6 C9 H9B 107.5 . . ?
C8 C9 H9B 107.5 . . ?
H9A C9 H9B 107.0 . . ?
C13 C12 N7 109.9(5) . . ?
C13 C12 H12A 109.7 . . ?
N7 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
N7 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N4 C6 C5 108.8(5) . . ?
N4 C6 C7 114.9(5) . . ?
C5 C6 C7 136.3(5) . . ?
N2 C3 C4 108.0(4) . . ?
N2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C9 N6 C10 114.0(4) . . ?
C9 N6 C27 113.2(5) . . ?
C10 N6 C27 108.9(4) . . ?
C9 N6 Cu3 108.1(3) . . ?
C10 N6 Cu3 116.4(3) . . ?
C27 N6 Cu3 94.8(3) . . ?
N13 C24 C23 109.8(5) . . ?
N13 C24 C25 113.5(5) . . ?
C23 C24 C25 136.6(5) . . ?
N14 C25 C24 107.7(4) . . ?
N14 C25 H25A 110.2 . . ?
C24 C25 H25A 110.2 . . ?
N14 C25 H25B 110.2 . . ?
C24 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
C6 N4 N3 109.1(4) . . ?
C6 N4 Cu2 116.5(4) . . ?
N3 N4 Cu2 132.0(4) . . ?
C25 N14 C26 110.4(5) . . ?
C25 N14 Cu3 108.9(3) . . ?
C26 N14 Cu3 110.0(3) . . ?
C25 N14 H14 109.2 . . ?
C26 N14 H14 109.2 . . ?
Cu3 N14 H14 109.2 . . ?
C16 N10 C17 111.5(4) . . ?
C16 N10 Cu1 110.8(3) . . ?
C17 N10 Cu1 110.4(4) . . ?
C16 N10 H10 108.0 . . ?
C17 N10 H10 108.0 . . ?
Cu1 N10 H10 108.0 . . ?
N5 C8 C9 115.0(5) . . ?
N5 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
N5 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
N6 C10 C11 113.8(4) . . ?
N6 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N6 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C27 C26 N14 111.9(5) . . ?
C27 C26 H26A 109.2 . . ?
N14 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
N14 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N12 C22 C23 110.2(5) . . ?
N12 C22 C21 115.7(5) . . ?
C23 C22 C21 134.0(6) . . ?
C19 N1 C18 110.6(5) . . ?
C19 N1 C1 108.0(5) . . ?
C18 N1 C1 109.1(5) . . ?
C19 N1 Cu1 120.5(4) . . ?
C18 N1 Cu1 104.7(3) . . ?
C1 N1 Cu1 103.4(3) . . ?
N11 C21 C22 108.6(5) . . ?
N11 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
N11 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.3 . . ?
N9 C15 C14 108.7(5) . . ?
N9 C15 C16 117.1(5) . . ?
C14 C15 C16 134.2(5) . . ?
C15 C16 N10 110.8(4) . . ?
C15 C16 H16A 109.5 . . ?
N10 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
N10 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N1 C1 C2 110.0(5) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C4 N3 N4 107.6(4) . . ?
C4 N3 Cu1 120.0(4) . . ?
N4 N3 Cu1 132.3(3) . . ?
C13 C14 C15 104.9(5) . . ?
C13 C14 H14A 127.5 . . ?
C15 C14 H14A 127.5 . . ?
N3 C4 C5 109.9(5) . . ?
N3 C4 C3 113.9(5) . . ?
C5 C4 C3 136.1(5) . . ?
C20 N11 C21 112.9(5) . . ?
C20 N11 Cu3 107.2(3) . 3_655 ?
C21 N11 Cu3 110.8(3) . 3_655 ?
C20 N11 H11 108.6 . . ?
C21 N11 H11 108.6 . . ?
Cu3 N11 H11 108.6 3_655 . ?
N6 C27 C26 111.9(4) . . ?
N6 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
N6 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N11 C20 C19 111.6(5) . . ?
N11 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N11 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N1 C18 C17 111.0(5) . . ?
N1 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
N1 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N1 C19 C20 112.4(5) . . ?
N1 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N1 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
N2 C2 C1 109.2(5) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C24 C23 C22 103.1(5) . . ?
C24 C23 H23 128.5 . . ?
C22 C23 H23 128.5 . . ?
N7 C11 C10 113.5(4) . . ?
N7 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
N7 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N10 C17 C18 111.3(5) . . ?
N10 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N10 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C4 C5 C6 104.7(5) . . ?
C4 C5 H5A 127.7 . . ?
C6 C5 H5A 127.7 . . ?
N5 C7 C6 108.1(4) . . ?
N5 C7 H7A 110.1 . . ?
C6 C7 H7A 110.1 . . ?
N5 C7 H7B 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C3C N2C C1C 118.0(10) . . ?
N2C C3C N7C 117.3(12) . . ?
N2C C3C N4C 125.6(11) . . ?
N7C C3C N4C 117.1(12) . . ?
C3C N7C H7CA 121.2 . . ?
C3C N7C H7CB 102.5 . . ?
H7CA N7C H7CB 136.2 . . ?
C5C C6C C1C 122.7(10) . . ?
C5C C6C H6C 118.7 . . ?
C1C C6C H6C 118.7 . . ?
O1C C1C C6C 117.5(11) . . ?
O1C C1C N2C 123.2(12) . . ?
C6C C1C N2C 119.1(11) . . ?
C6C C5C N4C 122.2(11) . . ?
C6C C5C H5C 118.9 . . ?
N4C C5C H5C 118.9 . . ?
C5C N4C C3C 111.9(10) . . ?
C5C N4C H4C 124.0 . . ?
C3C N4C H4C 124.0 . . ?
H3C O3 H3D 109.4 . . ?
H2C O2 H2D 106.1 . . ?
H4A O4 H4B 90.4 . . ?
H1C O1 H1D 119.7 . . ?
H8C O8 H8D 109.5 . . ?
H9C O9 H9D 124.3 . . ?
H10C O10 H10D 89.1 . . ?
H11C O11 H11D 88.3 . . ?

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
N5 H5 Cl2 0.98 2.44 3.294(5) 145.2 2
N2 H2 Cl1 0.98 2.23 3.208(5) 175.0 3
N7 H7 Cl3 0.98 2.47 3.317(6) 144.7 4_565
N14 H14 Cl2 0.98 2.39 3.281(4) 151.4 4_665
N11 H11 O3 0.98 1.93 2.874(8) 160.8 2_535
N7C H7CA Cl3 0.96 2.29 3.227(11) 163.5 1_455
O2 H2C Cl1 0.82 2.51 3.199(12) 142.0 4_666
O2 H2D Cl3 0.82 2.43 3.246(15) 176.3 .
O4 H4A O5 0.77 2.06 2.64(3) 132.2 .
O4 H4B O2 0.86 2.26 3.12(2) 176.1 2
O1 H1C Cl2 0.79 2.45 3.244(15) 177.1 4_665
O1 H1D Cl3 0.85 2.25 3.062(15) 160.9 2_655
O11 H11C O2 0.83 1.83 2.65(3) 173.7 2
O11 H11D O1 0.82 1.74 2.43(3) 141.1 2

_refine_diff_density_max         1.003
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.118

