# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1'_nil28c
_database_code_depnum_ccdc_archive 'CCDC 2168650'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
################################################################

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Ni6 (C72 H102 N18) Cl10 2(C2 H3 N) 6(H2 O)], 2Cl, 0.25[Ni Cl2 4(H2 O)], 4(C H3 C N), 5(H2 O)'
_chemical_formula_sum            'C84 H144 Cl12.50 N24 Ni6.25 O12'
_chemical_formula_weight         2492.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.665(3)
_cell_length_b                   14.436(4)
_cell_length_c                   17.691(4)
_cell_angle_alpha                71.42(2)
_cell_angle_beta                 78.55(2)
_cell_angle_gamma                75.98(2)
_cell_volume                     2715.8(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    5800
_cell_measurement_theta_min      1.64
_cell_measurement_theta_max      25.82

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             1300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.434
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Technologies Xcalibur, Ruby'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            25540
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.656
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10312
_reflns_number_gt                6122
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1407P)²+0.3269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10312
_refine_ls_number_parameters     684
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2504
_refine_ls_wR_factor_gt          0.2079
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55584(8) 0.73718(7) 0.16503(5) 0.0424(3) Uani 1 1 d . . . . .
Ni2 Ni 0.16522(8) 0.74633(7) 0.37015(5) 0.0473(3) Uani 1 1 d . . . . .
Ni3 Ni 0.21323(8) 0.63009(7) 0.70829(5) 0.0484(3) Uani 1 1 d . . . . .
Cl1 Cl 0.38525(15) 0.75534(13) 0.10255(9) 0.0466(5) Uani 1 1 d . . . . .
Cl2 Cl 0.23502(17) 0.61108(14) 0.31071(10) 0.0521(5) Uani 1 1 d . . . . .
O3W O 0.1138(9) 0.8534(11) 0.4292(5) 0.052(3) Uani 0.670(12) 1 d . . P A 1
Cl3 Cl 0.1169(10) 0.8873(7) 0.4333(6) 0.058(3) Uiso 0.330(12) 1 d . . P A 2
Cl4 Cl 0.3191(4) 0.7639(4) 0.6432(2) 0.0790(16) Uani 0.670(12) 1 d . . P A 1
O4W O 0.285(4) 0.740(3) 0.637(2) 0.139(16) Uiso 0.330(12) 1 d . . P A 2
Cl5 Cl 0.10978(16) 0.48960(13) 0.77764(9) 0.0468(5) Uani 1 1 d . . . . .
Cl6 Cl 0.36346(18) 0.52448(16) 0.64604(10) 0.0633(6) Uani 1 1 d . . . . .
Cl7 Cl -0.1160(3) 0.9864(3) 0.38329(19) 0.1143(10) Uani 1 1 d . . . . .
N1 N 0.6459(5) 0.8013(4) 0.0549(3) 0.0428(14) Uani 1 1 d . . . . .
H1 H 0.5905 0.8229 0.0133 0.051 Uiso 1 1 calc R U . . .
N2 N 0.5128(5) 0.8926(4) 0.1666(3) 0.0418(14) Uani 1 1 d . . . . .
N3 N 0.2666(5) 0.8407(4) 0.2652(3) 0.0438(14) Uani 1 1 d . . . . .
H3 H 0.3077 0.7987 0.2287 0.053 Uiso 1 1 calc R U . . .
N4 N 0.0240(5) 0.8139(5) 0.3038(3) 0.0500(16) Uani 1 1 d . . . . .
H4 H -0.0272 0.8680 0.3260 0.060 Uiso 1 1 calc R U . . .
N5 N 0.0226(5) 0.6695(5) 0.4452(3) 0.0505(16) Uani 1 1 d . . . . .
N6 N 0.1048(5) 0.6790(4) 0.6102(3) 0.0491(15) Uani 1 1 d . . . . .
H6 H 0.1359 0.7347 0.5673 0.059 Uiso 1 1 calc R U . . .
N7 N 0.0763(5) 0.7204(4) 0.7615(3) 0.0500(16) Uani 1 1 d . . . . .
H7 H 0.0262 0.6760 0.8029 0.060 Uiso 1 1 calc R U . . .
N8 N 0.2848(6) 0.6288(5) 0.8194(3) 0.0485(15) Uani 1 1 d . . . . .
N9 N 0.3601(5) 0.4037(4) 0.8591(3) 0.0471(15) Uani 1 1 d . . . . .
H9 H 0.2921 0.4333 0.8268 0.057 Uiso 1 1 calc R U . . .
C1 C 0.8701(7) 0.6251(5) -0.0463(4) 0.0481(18) Uani 1 1 d . . . . .
H1A H 0.9529 0.6126 -0.0346 0.058 Uiso 1 1 calc R U . . .
H1B H 0.8722 0.6137 -0.0989 0.058 Uiso 1 1 calc R U . . .
C2 C 0.8077(6) 0.7321(5) -0.0480(4) 0.0431(17) Uani 1 1 d . . . . .
H2A H 0.8662 0.7761 -0.0604 0.052 Uiso 1 1 calc R U . . .
H2B H 0.7509 0.7594 -0.0881 0.052 Uiso 1 1 calc R U . . .
C3 C 0.7431(6) 0.7200(5) 0.0371(4) 0.0439(17) Uani 1 1 d . . . . .
H3A H 0.8038 0.7055 0.0741 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6827(6) 0.8890(5) 0.0597(4) 0.0435(17) Uani 1 1 d . . . . .
H4A H 0.7009 0.9327 0.0047 0.052 Uiso 1 1 calc R U . . .
H4B H 0.7561 0.8679 0.0859 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5862(6) 0.9462(5) 0.1069(4) 0.0426(16) Uani 1 1 d . . . . .
C6 C 0.5743(6) 1.0469(5) 0.0905(4) 0.0449(17) Uani 1 1 d . . . . .
H6A H 0.6240 1.0821 0.0471 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4889(6) 1.0974(6) 0.1378(4) 0.0486(18) Uani 1 1 d . . . . .
H7A H 0.4807 1.1671 0.1281 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4164(6) 1.0444(6) 0.1991(4) 0.0511(19) Uani 1 1 d . . . . .
H8 H 0.3570 1.0776 0.2319 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4305(6) 0.9414(5) 0.2129(4) 0.0422(16) Uani 1 1 d . . . . .
C10 C 0.3560(6) 0.8821(6) 0.2834(4) 0.0491(19) Uani 1 1 d . . . . .
H10A H 0.4108 0.8265 0.3154 0.059 Uiso 1 1 calc R U . . .
H10B H 0.3153 0.9256 0.3179 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1670(6) 0.9143(5) 0.2253(4) 0.0431(17) Uani 1 1 d . . . . .
H11 H 0.1284 0.9593 0.2598 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1931(6) 0.9799(6) 0.1374(4) 0.0496(19) Uani 1 1 d . . . . .
H12A H 0.2004 1.0471 0.1367 0.060 Uiso 1 1 calc R U . . .
H12B H 0.2677 0.9490 0.1097 0.060 Uiso 1 1 calc R U . . .
C13 C 0.0847(6) 0.9859(6) 0.0966(4) 0.0517(19) Uani 1 1 d . . . . .
H13A H 0.0504 1.0562 0.0708 0.062 Uiso 1 1 calc R U . . .
H13B H 0.1096 0.9503 0.0548 0.062 Uiso 1 1 calc R U . . .
C14 C -0.0085(7) 0.9370(6) 0.1625(4) 0.0523(19) Uani 1 1 d . . . . .
H14A H -0.0624 0.9853 0.1890 0.063 Uiso 1 1 calc R U . . .
H14B H -0.0562 0.9054 0.1410 0.063 Uiso 1 1 calc R U . . .
C15 C 0.0751(6) 0.8589(6) 0.2199(4) 0.0464(18) Uani 1 1 d . . . . .
H15 H 0.1161 0.8044 0.1948 0.056 Uiso 1 1 calc R U . . .
C16 C -0.0475(6) 0.7381(6) 0.3124(4) 0.0496(19) Uani 1 1 d . . . . .
H16A H -0.0056 0.6924 0.2799 0.060 Uiso 1 1 calc R U . . .
H16B H -0.1260 0.7708 0.2938 0.060 Uiso 1 1 calc R U . . .
C17 C -0.0638(6) 0.6805(6) 0.4019(4) 0.0481(18) Uani 1 1 d . . . . .
C18 C -0.1639(6) 0.6393(6) 0.4319(4) 0.053(2) Uani 1 1 d . . . . .
H18 H -0.2230 0.6481 0.3988 0.064 Uiso 1 1 calc R U . . .
C19 C -0.1758(7) 0.5835(6) 0.5136(4) 0.054(2) Uani 1 1 d . . . . .
H19 H -0.2440 0.5543 0.5369 0.065 Uiso 1 1 calc R U . . .
C20 C -0.0894(7) 0.5720(6) 0.5581(4) 0.056(2) Uani 1 1 d . . . . .
H20 H -0.0964 0.5344 0.6132 0.068 Uiso 1 1 calc R U . . .
C21 C 0.0109(7) 0.6154(6) 0.5233(4) 0.0521(19) Uani 1 1 d . . . . .
C22 C 0.1068(7) 0.5994(6) 0.5746(4) 0.0502(19) Uani 1 1 d . . . . .
H22A H 0.1019 0.5373 0.6189 0.060 Uiso 1 1 calc R U . . .
H22B H 0.1850 0.5885 0.5413 0.060 Uiso 1 1 calc R U . . .
C23 C -0.0145(6) 0.7198(5) 0.6481(4) 0.051(2) Uani 1 1 d . . . . .
H23 H -0.0512 0.6628 0.6846 0.061 Uiso 1 1 calc R U . . .
C24 C -0.1075(7) 0.7913(6) 0.5938(4) 0.064(2) Uani 1 1 d . . . . .
H24A H -0.1581 0.7541 0.5807 0.077 Uiso 1 1 calc R U . . .
H24B H -0.0681 0.8312 0.5432 0.077 Uiso 1 1 calc R U . . .
C25 C -0.1820(9) 0.8588(7) 0.6470(5) 0.077(3) Uani 1 1 d . . . . .
H25A H -0.1829 0.9299 0.6176 0.093 Uiso 1 1 calc R U . . .
H25B H -0.2653 0.8482 0.6609 0.093 Uiso 1 1 calc R U . . .
C26 C -0.1239(7) 0.8305(6) 0.7222(4) 0.063(2) Uani 1 1 d . . . . .
H26A H -0.1648 0.7834 0.7669 0.076 Uiso 1 1 calc R U . . .
H26B H -0.1254 0.8901 0.7388 0.076 Uiso 1 1 calc R U . . .
C27 C 0.0029(7) 0.7817(5) 0.6986(4) 0.0512(19) Uani 1 1 d . . . . .
H27 H 0.0460 0.8351 0.6626 0.061 Uiso 1 1 calc R U . . .
C28 C 0.1215(7) 0.7733(5) 0.8027(4) 0.0514(19) Uani 1 1 d . . . . .
H28A H 0.0576 0.7938 0.8435 0.062 Uiso 1 1 calc R U . . .
H28B H 0.1444 0.8343 0.7635 0.062 Uiso 1 1 calc R U . . .
C29 C 0.2259(7) 0.7120(6) 0.8427(4) 0.053(2) Uani 1 1 d . . . . .
C30 C 0.2638(8) 0.7378(6) 0.9016(4) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.2194 0.7938 0.9187 0.069 Uiso 1 1 calc R U . . .
C31 C 0.3631(9) 0.6846(7) 0.9350(5) 0.066(2) Uani 1 1 d . . . . .
H31 H 0.3924 0.7044 0.9727 0.079 Uiso 1 1 calc R U . . .
C32 C 0.4198(8) 0.6008(6) 0.9121(4) 0.058(2) Uani 1 1 d . . . . .
H32 H 0.4889 0.5611 0.9352 0.069 Uiso 1 1 calc R U . . .
C33 C 0.3785(7) 0.5727(6) 0.8560(4) 0.0504(19) Uani 1 1 d . . . . .
C34 C 0.4370(6) 0.4770(5) 0.8369(4) 0.0475(18) Uani 1 1 d . . . . .
H34A H 0.4647 0.4917 0.7785 0.057 Uiso 1 1 calc R U . . .
H34B H 0.5082 0.4475 0.8653 0.057 Uiso 1 1 calc R U . . .
C35 C 0.3079(6) 0.3741(5) 0.9454(4) 0.0442(17) Uani 1 1 d . . . . .
H35 H 0.3737 0.3577 0.9790 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2038(7) 0.4454(5) 0.9782(4) 0.0482(18) Uani 1 1 d . . . . .
H36A H 0.1548 0.4877 0.9354 0.058 Uiso 1 1 calc R U . . .
H36B H 0.2335 0.4889 1.0002 0.058 Uiso 1 1 calc R U . . .
N1A N 0.3078(6) 0.6934(5) 0.4357(3) 0.0546(17) Uani 1 1 d . . . . .
C1A C 0.3978(8) 0.6743(6) 0.4573(4) 0.058(2) Uani 1 1 d . . . . .
C2A C 0.5168(7) 0.6551(8) 0.4798(5) 0.077(3) Uani 1 1 d . . . . .
H2AA H 0.5527 0.7141 0.4539 0.115 Uiso 1 1 calc R U . . .
H2AB H 0.5664 0.5984 0.4624 0.115 Uiso 1 1 calc R U . . .
H2AC H 0.5113 0.6398 0.5384 0.115 Uiso 1 1 calc R U . . .
N2A N 0.0159(7) 0.7654(7) 0.0533(5) 0.078(2) Uani 1 1 d . . . . .
C3A C 0.0757(9) 0.6981(8) 0.0837(5) 0.067(2) Uani 1 1 d . . . . .
C4A C 0.1566(7) 0.6079(6) 0.1257(5) 0.061(2) Uani 1 1 d . . . . .
H4AA H 0.1838 0.6212 0.1695 0.092 Uiso 1 1 calc R U . . .
H4AB H 0.2256 0.5906 0.0875 0.092 Uiso 1 1 calc R U . . .
H4AC H 0.1139 0.5524 0.1477 0.092 Uiso 1 1 calc R U . . .
N3A N 0.6763(10) 0.6615(8) 0.8160(6) 0.112(3) Uani 1 1 d . . . . .
C5A C 0.6519(10) 0.6547(9) 0.7591(6) 0.090(4) Uani 1 1 d . . . . .
C6A C 0.6174(10) 0.6515(9) 0.6876(6) 0.099(4) Uani 1 1 d . . . . .
H6AA H 0.5379 0.6927 0.6805 0.148 Uiso 1 1 calc R U . . .
H6AB H 0.6157 0.5826 0.6915 0.148 Uiso 1 1 calc R U . . .
H6AC H 0.6747 0.6771 0.6415 0.148 Uiso 1 1 calc R U . . .
O1W O 0.4787(4) 0.6705(4) 0.2773(3) 0.0471(12) Uani 1 1 d DG . . . .
H1WA H 0.5295 0.6220 0.2988 0.071 Uiso 1 1 d DG U . . .
H1WB H 0.4208 0.6484 0.2729 0.071 Uiso 1 1 d DG U . . .
O2W O 0.7052(4) 0.7233(4) 0.2216(3) 0.0466(12) Uani 1 1 d DG . . . .
H2WA H 0.7690 0.6852 0.2357 0.070 Uiso 1 1 d DG U . . .
H2WB H 0.6878 0.7670 0.2461 0.070 Uiso 1 1 d DG U . . .
O5W O 0.6445(5) 0.8505(5) 0.3306(3) 0.0404(15) Uani 0.75 1 d . . P B 3
O5X O 0.629(2) 0.9038(17) 0.3448(12) 0.050(6) Uiso 0.25 1 d . . P B 3
Ni8 Ni 0.5000 1.0000 0.5000 0.096(2) Uani 0.25 2 d S . P C 1
Cl8 Cl 0.635(3) 0.864(2) 0.4930(17) 0.105(9) Uiso 0.125 1 d . . P C 1
Cl9 Cl 0.348(3) 0.904(2) 0.4822(17) 0.109(8) Uiso 0.125 1 d . . P C 1
O8W O 0.659(4) 0.898(3) 0.493(2) 0.049(11) Uiso 0.125 1 d . . P C 1
O9W O 0.423(5) 0.913(4) 0.463(3) 0.066(12) Uiso 0.125 1 d . . P C 1
O10W O 0.527(4) 1.072(3) 0.383(2) 0.053(10) Uiso 0.125 1 d . . P C 1
O10X O 0.565(5) 0.993(4) 0.398(3) 0.057(12) Uiso 0.125 1 d . . P C 1
O6W O 0.2693(13) 0.9128(9) 0.4961(7) 0.073(3) Uiso 0.5 1 d . . P D 3
O7W O 0.470(3) 0.966(2) 0.4201(16) 0.086(8) Uiso 0.25 1 d . . P E 3
O7X O 0.6835(19) 1.0137(15) 0.4280(12) 0.056(5) Uiso 0.25 1 d . . P F 3
O11W O 0.686(5) 1.046(4) 0.267(3) 0.090(16) Uiso 0.125 1 d . . P G 2
O11X O 0.588(5) 1.109(4) 0.299(3) 0.080(14) Uiso 0.125 1 d . . P G 2
O11Y O 0.577(6) 1.026(5) 0.358(4) 0.090(18) Uiso 0.125 1 d . . P G 2
O11Z O 0.651(3) 0.990(2) 0.3818(19) 0.028(7) Uiso 0.125 1 d . . 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
Ni1 O1W 2.042(4) . ?
Ni1 N1 2.065(5) . ?
Ni1 O2W 2.115(5) . ?
Ni1 N9 2.168(6) 2_666 ?
Ni1 N2 2.185(6) . ?
Ni1 Cl1 2.385(2) . ?
Ni2 O3W 2.043(13) . ?
Ni2 N1A 2.069(7) . ?
Ni2 N4 2.074(6) . ?
Ni2 N5 2.200(5) . ?
Ni2 N3 2.235(5) . ?
Ni2 Cl2 2.404(2) . ?
Ni2 Cl3 2.519(10) . ?
Ni3 O4W 1.93(4) . ?
Ni3 N7 2.077(6) . ?
Ni3 N6 2.183(6) . ?
Ni3 N8 2.277(6) . ?
Ni3 Cl6 2.370(2) . ?
Ni3 Cl4 2.400(5) . ?
Ni3 Cl5 2.467(2) . ?
N1 C4 1.464(8) . ?
N1 C3 1.487(8) . ?
N1 H1 1.0000 . ?
N2 C9 1.349(8) . ?
N2 C5 1.375(8) . ?
N3 C10 1.452(9) . ?
N3 C11 1.492(9) . ?
N3 H3 1.0000 . ?
N4 C16 1.483(9) . ?
N4 C15 1.484(7) . ?
N4 H4 1.0000 . ?
N5 C17 1.334(9) . ?
N5 C21 1.352(8) . ?
N6 C22 1.469(9) . ?
N6 C23 1.488(8) . ?
N6 H6 1.0000 . ?
N7 C28 1.447(9) . ?
N7 C27 1.463(10) . ?
N7 H7 1.0000 . ?
N8 C33 1.336(10) . ?
N8 C29 1.374(10) . ?
N9 C34 1.462(9) . ?
N9 C35 1.492(7) . ?
N9 Ni1 2.168(6) 2_666 ?
N9 H9 1.0000 . ?
C1 C2 1.532(10) . ?
C1 C36 1.570(8) 2_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.521(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C35 1.531(10) 2_666 ?
C3 H3A 1.0000 . ?
C4 C5 1.504(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.366(10) . ?
C6 C7 1.390(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.377(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.401(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.514(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.517(10) . ?
C11 C12 1.555(9) . ?
C11 H11 1.0000 . ?
C12 C13 1.548(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.544(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.544(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C17 1.533(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.374(10) . ?
C18 C19 1.411(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.348(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.507(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C27 1.520(11) . ?
C23 C24 1.550(10) . ?
C23 H23 1.0000 . ?
C24 C25 1.562(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.508(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.516(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C28 C29 1.478(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.390(11) . ?
C30 C31 1.354(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.495(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C3 1.531(10) 2_666 ?
C35 C36 1.538(10) . ?
C35 H35 1.0000 . ?
C36 C1 1.570(8) 2_666 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N1A C1A 1.130(10) . ?
C1A C2A 1.458(12) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
N2A C3A 1.099(11) . ?
C3A C4A 1.484(14) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
N3A C5A 1.138(12) . ?
C5A C6A 1.417(15) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
O1W H1WA 0.8400 . ?
O1W H1WB 0.8400 . ?
O2W H2WA 0.8398 . ?
O2W H2WB 0.8399 . ?
O5W O5X 0.85(2) . ?
Ni8 O10X 1.84(5) . ?
Ni8 O10X 1.84(5) 2_676 ?
Ni8 O10W 2.00(4) 2_676 ?
Ni8 O10W 2.00(4) . ?
Ni8 O9W 2.02(5) . ?
Ni8 O9W 2.02(5) 2_676 ?
Ni8 O8W 2.08(5) 2_676 ?
Ni8 O8W 2.08(5) . ?
Ni8 Cl8 2.22(3) 2_676 ?
Ni8 Cl8 2.22(3) . ?
Ni8 Cl9 2.62(3) 2_676 ?
Ni8 Cl9 2.62(3) . ?
Cl8 O8W 0.61(5) . ?
Cl9 O9W 0.91(5) . ?
O10W O10X 1.08(6) . ?
O11W O11X 1.42(7) . ?
O11X O11Y 1.33(7) . ?
O11Y O11Z 0.99(7) . ?

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
O1W Ni1 N1 175.7(2) . . ?
O1W Ni1 O2W 85.7(2) . . ?
N1 Ni1 O2W 90.1(2) . . ?
O1W Ni1 N9 93.25(19) . 2_666 ?
N1 Ni1 N9 85.5(2) . 2_666 ?
O2W Ni1 N9 87.4(2) . 2_666 ?
O1W Ni1 N2 100.57(19) . . ?
N1 Ni1 N2 80.2(2) . . ?
O2W Ni1 N2 86.3(2) . . ?
N9 Ni1 N2 164.32(19) 2_666 . ?
O1W Ni1 Cl1 93.91(16) . . ?
N1 Ni1 Cl1 90.27(17) . . ?
O2W Ni1 Cl1 178.85(15) . . ?
N9 Ni1 Cl1 93.73(18) 2_666 . ?
N2 Ni1 Cl1 92.69(16) . . ?
O3W Ni2 N1A 86.1(4) . . ?
O3W Ni2 N4 89.3(4) . . ?
N1A Ni2 N4 174.2(3) . . ?
O3W Ni2 N5 90.1(3) . . ?
N1A Ni2 N5 105.2(2) . . ?
N4 Ni2 N5 78.2(2) . . ?
O3W Ni2 N3 93.7(3) . . ?
N1A Ni2 N3 93.5(2) . . ?
N4 Ni2 N3 83.3(2) . . ?
N5 Ni2 N3 161.1(2) . . ?
O3W Ni2 Cl2 174.8(3) . . ?
N1A Ni2 Cl2 89.25(19) . . ?
N4 Ni2 Cl2 95.52(19) . . ?
N5 Ni2 Cl2 89.03(17) . . ?
N3 Ni2 Cl2 88.75(16) . . ?
N1A Ni2 Cl3 85.1(3) . . ?
N4 Ni2 Cl3 89.9(3) . . ?
N5 Ni2 Cl3 95.7(3) . . ?
N3 Ni2 Cl3 88.2(3) . . ?
Cl2 Ni2 Cl3 173.4(3) . . ?
O4W Ni3 N7 94.2(12) . . ?
O4W Ni3 N6 79.6(13) . . ?
N7 Ni3 N6 84.5(2) . . ?
O4W Ni3 N8 94.8(13) . . ?
N7 Ni3 N8 76.4(2) . . ?
N6 Ni3 N8 159.7(2) . . ?
O4W Ni3 Cl6 87.1(12) . . ?
N7 Ni3 Cl6 177.6(2) . . ?
N6 Ni3 Cl6 93.85(16) . . ?
N8 Ni3 Cl6 105.43(17) . . ?
N7 Ni3 Cl4 92.3(2) . . ?
N6 Ni3 Cl4 90.50(19) . . ?
N8 Ni3 Cl4 83.43(18) . . ?
Cl6 Ni3 Cl4 89.38(14) . . ?
O4W Ni3 Cl5 170.0(13) . . ?
N7 Ni3 Cl5 88.56(17) . . ?
N6 Ni3 Cl5 91.20(16) . . ?
N8 Ni3 Cl5 95.19(14) . . ?
Cl6 Ni3 Cl5 89.83(8) . . ?
Cl4 Ni3 Cl5 178.17(13) . . ?
C4 N1 C3 116.4(5) . . ?
C4 N1 Ni1 108.7(4) . . ?
C3 N1 Ni1 105.2(4) . . ?
C4 N1 H1 108.8 . . ?
C3 N1 H1 108.8 . . ?
Ni1 N1 H1 108.8 . . ?
C9 N2 C5 118.0(6) . . ?
C9 N2 Ni1 132.3(4) . . ?
C5 N2 Ni1 109.7(4) . . ?
C10 N3 C11 116.0(6) . . ?
C10 N3 Ni2 116.4(4) . . ?
C11 N3 Ni2 101.0(4) . . ?
C10 N3 H3 107.6 . . ?
C11 N3 H3 107.6 . . ?
Ni2 N3 H3 107.6 . . ?
C16 N4 C15 114.5(5) . . ?
C16 N4 Ni2 108.4(4) . . ?
C15 N4 Ni2 107.4(4) . . ?
C16 N4 H4 108.8 . . ?
C15 N4 H4 108.8 . . ?
Ni2 N4 H4 108.8 . . ?
C17 N5 C21 118.3(6) . . ?
C17 N5 Ni2 110.2(4) . . ?
C21 N5 Ni2 131.4(5) . . ?
C22 N6 C23 115.1(6) . . ?
C22 N6 Ni3 113.0(4) . . ?
C23 N6 Ni3 103.0(4) . . ?
C22 N6 H6 108.5 . . ?
C23 N6 H6 108.5 . . ?
Ni3 N6 H6 108.5 . . ?
C28 N7 C27 116.3(6) . . ?
C28 N7 Ni3 111.7(5) . . ?
C27 N7 Ni3 106.3(4) . . ?
C28 N7 H7 107.4 . . ?
C27 N7 H7 107.4 . . ?
Ni3 N7 H7 107.4 . . ?
C33 N8 C29 118.0(7) . . ?
C33 N8 Ni3 132.5(5) . . ?
C29 N8 Ni3 108.8(5) . . ?
C34 N9 C35 116.1(5) . . ?
C34 N9 Ni1 115.0(4) . 2_666 ?
C35 N9 Ni1 103.7(4) . 2_666 ?
C34 N9 H9 107.2 . . ?
C35 N9 H9 107.2 . . ?
Ni1 N9 H9 107.2 2_666 . ?
C2 C1 C36 106.7(5) . 2_666 ?
C2 C1 H1A 110.4 . . ?
C36 C1 H1A 110.4 2_666 . ?
C2 C1 H1B 110.4 . . ?
C36 C1 H1B 110.4 2_666 . ?
H1A C1 H1B 108.6 . . ?
C3 C2 C1 102.7(5) . . ?
C3 C2 H2A 111.2 . . ?
C1 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
C1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
N1 C3 C2 119.6(5) . . ?
N1 C3 C35 109.1(5) . 2_666 ?
C2 C3 C35 103.2(5) . 2_666 ?
N1 C3 H3A 108.1 . . ?
C2 C3 H3A 108.1 . . ?
C35 C3 H3A 108.1 2_666 . ?
N1 C4 C5 110.9(5) . . ?
N1 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 N2 122.5(6) . . ?
C6 C5 C4 120.5(6) . . ?
N2 C5 C4 117.0(6) . . ?
C5 C6 C7 119.5(6) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C8 C7 C6 118.8(7) . . ?
C8 C7 H7A 120.6 . . ?
C6 C7 H7A 120.6 . . ?
C7 C8 C9 119.8(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
N2 C9 C8 121.4(6) . . ?
N2 C9 C10 118.7(6) . . ?
C8 C9 C10 119.9(6) . . ?
N3 C10 C9 117.3(5) . . ?
N3 C10 H10A 108.0 . . ?
C9 C10 H10A 108.0 . . ?
N3 C10 H10B 108.0 . . ?
C9 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
N3 C11 C15 108.8(6) . . ?
N3 C11 C12 119.4(5) . . ?
C15 C11 C12 103.4(5) . . ?
N3 C11 H11 108.2 . . ?
C15 C11 H11 108.2 . . ?
C12 C11 H11 108.2 . . ?
C13 C12 C11 105.0(5) . . ?
C13 C12 H12A 110.8 . . ?
C11 C12 H12A 110.8 . . ?
C13 C12 H12B 110.8 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 108.8 . . ?
C14 C13 C12 107.6(5) . . ?
C14 C13 H13A 110.2 . . ?
C12 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C15 C14 C13 99.9(6) . . ?
C15 C14 H14A 111.8 . . ?
C13 C14 H14A 111.8 . . ?
C15 C14 H14B 111.8 . . ?
C13 C14 H14B 111.8 . . ?
H14A C14 H14B 109.5 . . ?
N4 C15 C11 106.5(5) . . ?
N4 C15 C14 118.4(6) . . ?
C11 C15 C14 104.7(6) . . ?
N4 C15 H15 108.9 . . ?
C11 C15 H15 108.9 . . ?
C14 C15 H15 108.9 . . ?
N4 C16 C17 107.2(6) . . ?
N4 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
N4 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
N5 C17 C18 123.8(6) . . ?
N5 C17 C16 118.0(6) . . ?
C18 C17 C16 118.1(7) . . ?
C17 C18 C19 117.5(7) . . ?
C17 C18 H18 121.2 . . ?
C19 C18 H18 121.2 . . ?
C20 C19 C18 119.3(7) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 120.1(7) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
N5 C21 C20 121.0(7) . . ?
N5 C21 C22 120.4(6) . . ?
C20 C21 C22 118.6(6) . . ?
N6 C22 C21 117.3(6) . . ?
N6 C22 H22A 108.0 . . ?
C21 C22 H22A 108.0 . . ?
N6 C22 H22B 108.0 . . ?
C21 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
N6 C23 C27 108.3(6) . . ?
N6 C23 C24 119.4(5) . . ?
C27 C23 C24 103.5(6) . . ?
N6 C23 H23 108.4 . . ?
C27 C23 H23 108.4 . . ?
C24 C23 H23 108.4 . . ?
C23 C24 C25 103.1(6) . . ?
C23 C24 H24A 111.1 . . ?
C25 C24 H24A 111.1 . . ?
C23 C24 H24B 111.1 . . ?
C25 C24 H24B 111.1 . . ?
H24A C24 H24B 109.1 . . ?
C26 C25 C24 107.2(7) . . ?
C26 C25 H25A 110.3 . . ?
C24 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
C24 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
C25 C26 C27 104.3(6) . . ?
C25 C26 H26A 110.9 . . ?
C27 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
C27 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
N7 C27 C26 119.3(6) . . ?
N7 C27 C23 110.6(6) . . ?
C26 C27 C23 102.3(7) . . ?
N7 C27 H27 108.1 . . ?
C26 C27 H27 108.1 . . ?
C23 C27 H27 108.1 . . ?
N7 C28 C29 112.3(6) . . ?
N7 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
N7 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
N8 C29 C30 120.9(8) . . ?
N8 C29 C28 117.9(7) . . ?
C30 C29 C28 121.2(7) . . ?
C31 C30 C29 121.1(8) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 117.2(8) . . ?
C30 C31 H31 121.4 . . ?
C32 C31 H31 121.4 . . ?
C31 C32 C33 121.5(9) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
N8 C33 C32 121.1(7) . . ?
N8 C33 C34 118.8(7) . . ?
C32 C33 C34 120.0(7) . . ?
N9 C34 C33 114.2(6) . . ?
N9 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
N9 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
N9 C35 C3 109.3(5) . 2_666 ?
N9 C35 C36 119.8(6) . . ?
C3 C35 C36 103.2(5) 2_666 . ?
N9 C35 H35 108.0 . . ?
C3 C35 H35 108.0 2_666 . ?
C36 C35 H35 108.0 . . ?
C35 C36 C1 104.3(5) . 2_666 ?
C35 C36 H36A 110.9 . . ?
C1 C36 H36A 110.9 2_666 . ?
C35 C36 H36B 110.9 . . ?
C1 C36 H36B 110.9 2_666 . ?
H36A C36 H36B 108.9 . . ?
C1A N1A Ni2 165.9(6) . . ?
N1A C1A C2A 175.9(8) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N2A C3A C4A 179.2(11) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N3A C5A C6A 176.8(15) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
Ni1 O1W H1WA 107.6 . . ?
Ni1 O1W H1WB 109.0 . . ?
H1WA O1W H1WB 108.1 . . ?
Ni1 O2W H2WA 143.7 . . ?
Ni1 O2W H2WB 106.8 . . ?
H2WA O2W H2WB 108.1 . . ?
O10X Ni8 O10X 179.999(11) . 2_676 ?
O10X Ni8 O10W 147.5(19) . 2_676 ?
O10X Ni8 O10W 32.5(19) 2_676 2_676 ?
O10X Ni8 O10W 32.5(19) . . ?
O10X Ni8 O10W 147.5(19) 2_676 . ?
O10W Ni8 O10W 180.0 2_676 . ?
O10X Ni8 O9W 68.1(19) . . ?
O10X Ni8 O9W 112(2) 2_676 . ?
O10W Ni8 O9W 95.4(19) 2_676 . ?
O10W Ni8 O9W 84.6(19) . . ?
O10X Ni8 O9W 112(2) . 2_676 ?
O10X Ni8 O9W 68.1(19) 2_676 2_676 ?
O10W Ni8 O9W 84.6(19) 2_676 2_676 ?
O10W Ni8 O9W 95.4(19) . 2_676 ?
O9W Ni8 O9W 180.0 . 2_676 ?
O10X Ni8 O8W 115(2) . 2_676 ?
O10X Ni8 O8W 65(2) 2_676 2_676 ?
O10W Ni8 O8W 92.7(18) 2_676 2_676 ?
O10W Ni8 O8W 87.3(18) . 2_676 ?
O9W Ni8 O8W 92(2) . 2_676 ?
O9W Ni8 O8W 88(2) 2_676 2_676 ?
O10X Ni8 O8W 65(2) . . ?
O10X Ni8 O8W 115(2) 2_676 . ?
O10W Ni8 O8W 87.3(18) 2_676 . ?
O10W Ni8 O8W 92.7(18) . . ?
O9W Ni8 O8W 88(2) . . ?
O9W Ni8 O8W 92(2) 2_676 . ?
O8W Ni8 O8W 180.0 2_676 . ?
O10X Ni8 Cl8 115.5(17) . 2_676 ?
O10X Ni8 Cl8 64.5(17) 2_676 2_676 ?
O10W Ni8 Cl8 95.8(15) 2_676 2_676 ?
O10W Ni8 Cl8 84.2(15) . 2_676 ?
O9W Ni8 Cl8 107.4(17) . 2_676 ?
O9W Ni8 Cl8 72.6(17) 2_676 2_676 ?
O8W Ni8 Cl8 16.0(13) 2_676 2_676 ?
O8W Ni8 Cl8 164.0(13) . 2_676 ?
O10X Ni8 Cl8 64.5(17) . . ?
O10X Ni8 Cl8 115.5(17) 2_676 . ?
O10W Ni8 Cl8 84.2(15) 2_676 . ?
O10W Ni8 Cl8 95.8(15) . . ?
O9W Ni8 Cl8 72.6(17) . . ?
O9W Ni8 Cl8 107.4(17) 2_676 . ?
O8W Ni8 Cl8 164.0(13) 2_676 . ?
O8W Ni8 Cl8 16.0(13) . . ?
Cl8 Ni8 Cl8 180.0 2_676 . ?
O10X Ni8 Cl9 96.5(16) . 2_676 ?
O10X Ni8 Cl9 83.5(16) 2_676 2_676 ?
O10W Ni8 Cl9 94.3(13) 2_676 2_676 ?
O10W Ni8 Cl9 85.7(13) . 2_676 ?
O9W Ni8 Cl9 163.0(15) . 2_676 ?
O9W Ni8 Cl9 17.0(15) 2_676 2_676 ?
O8W Ni8 Cl9 101.2(15) 2_676 2_676 ?
O8W Ni8 Cl9 78.8(15) . 2_676 ?
Cl8 Ni8 Cl9 85.4(11) 2_676 2_676 ?
Cl8 Ni8 Cl9 94.6(11) . 2_676 ?
O10X Ni8 Cl9 83.5(16) . . ?
O10X Ni8 Cl9 96.5(16) 2_676 . ?
O10W Ni8 Cl9 85.7(13) 2_676 . ?
O10W Ni8 Cl9 94.3(13) . . ?
O9W Ni8 Cl9 17.0(15) . . ?
O9W Ni8 Cl9 163.0(15) 2_676 . ?
O8W Ni8 Cl9 78.8(15) 2_676 . ?
O8W Ni8 Cl9 101.2(15) . . ?
Cl8 Ni8 Cl9 94.6(11) 2_676 . ?
Cl8 Ni8 Cl9 85.4(11) . . ?
Cl9 Ni8 Cl9 180.0 2_676 . ?
O8W Cl8 Ni8 69(6) . . ?
O9W Cl9 Ni8 40(3) . . ?
Cl8 O8W Ni8 95(6) . . ?
Cl9 O9W Ni8 123(4) . . ?
O10X O10W Ni8 66(3) . . ?
O10W O10X Ni8 82(4) . . ?
O11Y O11X O11W 83(5) . . ?
O11Z O11Y O11X 115(7) . . ?

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
C36 C1 C2 C3 25.0(8) 2_666 . . . ?
C4 N1 C3 C2 -75.4(8) . . . . ?
Ni1 N1 C3 C2 164.3(5) . . . . ?
C4 N1 C3 C35 166.3(5) . . . 2_666 ?
Ni1 N1 C3 C35 45.9(6) . . . 2_666 ?
C1 C2 C3 N1 -163.6(6) . . . . ?
C1 C2 C3 C35 -42.3(7) . . . 2_666 ?
C3 N1 C4 C5 -158.7(5) . . . . ?
Ni1 N1 C4 C5 -40.3(7) . . . . ?
C9 N2 C5 C6 -3.6(10) . . . . ?
Ni1 N2 C5 C6 175.8(6) . . . . ?
C9 N2 C5 C4 175.9(6) . . . . ?
Ni1 N2 C5 C4 -4.8(7) . . . . ?
N1 C4 C5 C6 -150.4(6) . . . . ?
N1 C4 C5 N2 30.1(9) . . . . ?
N2 C5 C6 C7 3.1(11) . . . . ?
C4 C5 C6 C7 -176.3(7) . . . . ?
C5 C6 C7 C8 -1.5(11) . . . . ?
C6 C7 C8 C9 0.5(11) . . . . ?
C5 N2 C9 C8 2.5(10) . . . . ?
Ni1 N2 C9 C8 -176.7(5) . . . . ?
C5 N2 C9 C10 -174.9(6) . . . . ?
Ni1 N2 C9 C10 5.9(10) . . . . ?
C7 C8 C9 N2 -1.1(11) . . . . ?
C7 C8 C9 C10 176.3(7) . . . . ?
C11 N3 C10 C9 -64.8(8) . . . . ?
Ni2 N3 C10 C9 176.7(5) . . . . ?
N2 C9 C10 N3 -71.2(9) . . . . ?
C8 C9 C10 N3 111.3(8) . . . . ?
C10 N3 C11 C15 -173.4(5) . . . . ?
Ni2 N3 C11 C15 -46.6(5) . . . . ?
C10 N3 C11 C12 68.4(8) . . . . ?
Ni2 N3 C11 C12 -164.9(5) . . . . ?
N3 C11 C12 C13 140.8(6) . . . . ?
C15 C11 C12 C13 19.8(7) . . . . ?
C11 C12 C13 C14 7.4(8) . . . . ?
C12 C13 C14 C15 -30.8(8) . . . . ?
C16 N4 C15 C11 -166.9(6) . . . . ?
Ni2 N4 C15 C11 -46.6(6) . . . . ?
C16 N4 C15 C14 75.7(8) . . . . ?
Ni2 N4 C15 C14 -164.0(6) . . . . ?
N3 C11 C15 N4 65.6(7) . . . . ?
C12 C11 C15 N4 -166.4(6) . . . . ?
N3 C11 C15 C14 -168.2(5) . . . . ?
C12 C11 C15 C14 -40.2(7) . . . . ?
C13 C14 C15 N4 162.2(6) . . . . ?
C13 C14 C15 C11 43.8(7) . . . . ?
C15 N4 C16 C17 164.9(6) . . . . ?
Ni2 N4 C16 C17 45.1(6) . . . . ?
C21 N5 C17 C18 -0.4(11) . . . . ?
Ni2 N5 C17 C18 178.8(6) . . . . ?
C21 N5 C17 C16 -177.4(6) . . . . ?
Ni2 N5 C17 C16 1.8(8) . . . . ?
N4 C16 C17 N5 -31.0(9) . . . . ?
N4 C16 C17 C18 151.9(7) . . . . ?
N5 C17 C18 C19 0.8(12) . . . . ?
C16 C17 C18 C19 177.8(7) . . . . ?
C17 C18 C19 C20 -0.7(12) . . . . ?
C18 C19 C20 C21 0.1(12) . . . . ?
C17 N5 C21 C20 -0.1(11) . . . . ?
Ni2 N5 C21 C20 -179.2(6) . . . . ?
C17 N5 C21 C22 179.1(7) . . . . ?
Ni2 N5 C21 C22 0.0(11) . . . . ?
C19 C20 C21 N5 0.3(12) . . . . ?
C19 C20 C21 C22 -178.9(7) . . . . ?
C23 N6 C22 C21 45.6(7) . . . . ?
Ni3 N6 C22 C21 163.5(4) . . . . ?
N5 C21 C22 N6 82.8(8) . . . . ?
C20 C21 C22 N6 -98.0(8) . . . . ?
C22 N6 C23 C27 166.6(5) . . . . ?
Ni3 N6 C23 C27 43.2(6) . . . . ?
C22 N6 C23 C24 -75.5(8) . . . . ?
Ni3 N6 C23 C24 161.1(6) . . . . ?
N6 C23 C24 C25 -150.2(7) . . . . ?
C27 C23 C24 C25 -29.9(8) . . . . ?
C23 C24 C25 C26 4.9(9) . . . . ?
C24 C25 C26 C27 21.9(9) . . . . ?
C28 N7 C27 C26 -74.9(9) . . . . ?
Ni3 N7 C27 C26 160.1(6) . . . . ?
C28 N7 C27 C23 167.0(5) . . . . ?
Ni3 N7 C27 C23 42.0(6) . . . . ?
C25 C26 C27 N7 -163.1(7) . . . . ?
C25 C26 C27 C23 -40.7(8) . . . . ?
N6 C23 C27 N7 -60.3(7) . . . . ?
C24 C23 C27 N7 172.0(5) . . . . ?
N6 C23 C27 C26 171.6(5) . . . . ?
C24 C23 C27 C26 44.0(6) . . . . ?
C27 N7 C28 C29 -159.5(6) . . . . ?
Ni3 N7 C28 C29 -37.2(6) . . . . ?
C33 N8 C29 C30 1.1(9) . . . . ?
Ni3 N8 C29 C30 -170.3(5) . . . . ?
C33 N8 C29 C28 -179.3(6) . . . . ?
Ni3 N8 C29 C28 9.2(7) . . . . ?
N7 C28 C29 N8 17.0(8) . . . . ?
N7 C28 C29 C30 -163.4(6) . . . . ?
N8 C29 C30 C31 3.1(10) . . . . ?
C28 C29 C30 C31 -176.4(7) . . . . ?
C29 C30 C31 C32 -4.1(11) . . . . ?
C30 C31 C32 C33 1.1(11) . . . . ?
C29 N8 C33 C32 -4.1(9) . . . . ?
Ni3 N8 C33 C32 164.9(5) . . . . ?
C29 N8 C33 C34 174.5(5) . . . . ?
Ni3 N8 C33 C34 -16.5(9) . . . . ?
C31 C32 C33 N8 3.1(10) . . . . ?
C31 C32 C33 C34 -175.5(6) . . . . ?
C35 N9 C34 C33 -57.2(8) . . . . ?
Ni1 N9 C34 C33 -178.5(5) 2_666 . . . ?
N8 C33 C34 N9 -63.0(8) . . . . ?
C32 C33 C34 N9 115.6(7) . . . . ?
C34 N9 C35 C3 -165.9(6) . . . 2_666 ?
Ni1 N9 C35 C3 -38.9(6) 2_666 . . 2_666 ?
C34 N9 C35 C36 75.4(8) . . . . ?
Ni1 N9 C35 C36 -157.5(5) 2_666 . . . ?
N9 C35 C36 C1 148.8(6) . . . 2_666 ?
C3 C35 C36 C1 27.1(7) 2_666 . . 2_666 ?
O10W Ni8 O10X O10W 180.002(18) 2_676 . . . ?
O9W Ni8 O10X O10W 116(4) . . . . ?
O9W Ni8 O10X O10W -64(4) 2_676 . . . ?
O8W Ni8 O10X O10W 34(4) 2_676 . . . ?
O8W Ni8 O10X O10W -146(4) . . . . ?
Cl8 Ni8 O10X O10W 17(4) 2_676 . . . ?
Cl8 Ni8 O10X O10W -163(4) . . . . ?
Cl9 Ni8 O10X O10W -71(3) 2_676 . . . ?
Cl9 Ni8 O10X O10W 109(3) . . . . ?
O11W O11X O11Y O11Z 51(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 Cl1 1.00 2.45 3.401(6) 158.5 .
N3 H3 O1W 1.00 2.45 3.023(8) 115.5 .
N4 H4 Cl7 1.00 2.20 3.195(7) 171.3 .
N6 H6 O3W 1.00 2.52 3.386(11) 145.1 .
N6 H6 Cl3 1.00 2.68 3.591(11) 152.1 .
N9 H9 Cl5 1.00 2.32 3.304(7) 167.8 .
C6 H6A Cl1 0.95 2.92 3.720(7) 142.0 2_675
C10 H10A O1W 0.99 2.46 3.069(9) 119.5 .
C10 H10B Cl3 0.99 2.80 3.451(12) 123.7 .
C10 H10B Cl9 0.99 2.91 3.61(3) 128.3 .
C11 H11 Cl3 1.00 2.90 3.518(12) 121.0 .
C12 H12B Cl1 0.99 2.83 3.622(8) 137.5 .
C20 H20 Cl2 0.95 2.80 3.458(7) 127.6 2_566
C22 H22A Cl5 0.99 2.69 3.437(7) 132.9 .
C22 H22B N1A 0.99 2.45 3.240(9) 136.2 .
C24 H24A Cl8 0.99 2.97 3.56(3) 119.8 1_455
C24 H24B O3W 0.99 2.63 3.524(11) 151.0 .
C24 H24B Cl3 0.99 2.70 3.623(13) 156.1 .
C26 H26A N3A 0.99 2.69 3.574(13) 148.4 1_455
C27 H27 Cl7 1.00 2.72 3.651(8) 155.5 2_576
C31 H31 Cl1 0.95 2.61 3.501(9) 157.0 1_556
C34 H34A Cl6 0.99 2.69 3.464(7) 135.5 .
C34 H34B Cl1 0.99 2.81 3.453(8) 123.1 2_666
C36 H36A Cl5 0.99 2.93 3.737(7) 139.1 .
C2A H2AA Cl8 0.98 2.88 3.70(3) 140.9 .
C2A H2AB Cl6 0.98 2.89 3.784(10) 152.6 2_666
C2A H2AC Cl6 0.98 2.73 3.378(8) 124.3 .
C4A H4AA Cl2 0.98 2.63 3.586(8) 164.0 .
C4A H4AC Cl5 0.98 2.79 3.611(7) 141.3 2_566
C6A H6AA Cl4 0.98 2.64 3.591(14) 163.5 .
C6A H6AB Cl2 0.98 2.92 3.758(13) 143.9 2_666
O1W H1WA Cl6 0.84 2.21 3.033(5) 167.8 2_666
O1W H1WB Cl2 0.84 2.28 3.059(5) 154.6 .
O2W H2WA Cl5 0.84 2.64 3.297(5) 136.7 2_666
O2W H2WB O5W 0.84 2.12 2.947(8) 167.6 .

_refine_diff_density_max         1.649
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.123


####################################################################### 
# 
# 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_4'_tujgreab
_database_code_depnum_ccdc_archive 'CCDC 2168653'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
################################################################

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu6 (C72 H102 N18) Cl8], 4Cl, 19(H2 O)'
_chemical_formula_sum            'C72 H140 Cl12 Cu6 N18 O19'
_chemical_formula_weight         2368.65

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.566(3)
_cell_length_b                   14.710(3)
_cell_length_c                   16.733(4)
_cell_angle_alpha                74.04(2)
_cell_angle_beta                 70.91(2)
_cell_angle_gamma                76.91(2)
_cell_volume                     2999.4(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4015
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      25.52

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             1228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.370
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Technologies, Xcalibur, Ruby'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            20914
_diffrn_reflns_av_unetI/netI     0.1642
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.456
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             11619
_reflns_number_gt                6114
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1042P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11619
_refine_ls_number_parameters     637
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2235
_refine_ls_wR_factor_gt          0.1926
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_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 0.87661(7) 0.23352(6) 0.31390(5) 0.0259(2) Uani 1 1 d . . . . .
Cu2 Cu 0.61828(7) 0.52268(6) 0.61613(5) 0.0265(2) Uani 1 1 d . . . . .
Cu3 Cu 0.23008(7) 0.67171(7) 0.84194(5) 0.0285(3) Uani 1 1 d . . . . .
Cl1 Cl 0.88927(15) 0.37959(13) 0.22692(11) 0.0276(4) Uani 1 1 d . . . . .
Cl2 Cl 0.58297(19) 0.38316(15) 0.70544(14) 0.0510(6) Uani 1 1 d . . . . .
Cl3 Cl 0.44114(15) 0.59888(16) 0.59409(12) 0.0385(5) Uani 1 1 d . . . . .
Cl4 Cl 0.27730(15) 0.79781(13) 0.73535(12) 0.0313(5) Uani 1 1 d . . . . .
N1 N 0.9997(5) 0.1573(4) 0.2394(4) 0.0316(15) Uani 1 1 d . . . . .
H1 H 1.0615 0.1692 0.2531 0.038 Uiso 1 1 calc R U . . .
N2 N 0.8776(5) 0.1126(4) 0.3969(4) 0.0260(14) Uani 1 1 d . . . . .
N3 N 0.7850(5) 0.2845(4) 0.4224(3) 0.0257(14) Uani 1 1 d . . . . .
H3 H 0.7219 0.3274 0.4076 0.031 Uiso 1 1 calc R U . . .
N4 N 0.6918(5) 0.4681(4) 0.5049(3) 0.0261(14) Uani 1 1 d . . . . .
H4 H 0.6395 0.4366 0.4958 0.031 Uiso 1 1 calc R U . . .
N5 N 0.6822(5) 0.6337(4) 0.5405(4) 0.0265(14) Uani 1 1 d . . . . .
N6 N 0.6181(5) 0.5935(4) 0.7085(4) 0.0275(15) Uani 1 1 d . . . . .
H6 H 0.6934 0.5747 0.7095 0.033 Uiso 1 1 calc R U . . .
N7 N 0.3692(5) 0.5838(4) 0.8058(3) 0.0235(14) Uani 1 1 d . . . . .
H7 H 0.3893 0.5904 0.7416 0.028 Uiso 1 1 calc R U . . .
N8 N 0.2014(5) 0.5639(5) 0.9384(3) 0.0295(15) Uani 1 1 d . . . . .
N9 N 0.1153(5) 0.7422(5) 0.9281(4) 0.0347(16) Uani 1 1 d . . . . .
H9 H 0.1570 0.7642 0.9567 0.042 Uiso 1 1 calc R U . . .
C1 C 1.1075(9) 0.0653(9) 0.0584(7) 0.083(4) Uani 1 1 d . . . . .
H1A H 1.1661 0.0508 0.0076 0.100 Uiso 1 1 calc R U . . .
H1B H 1.0934 0.0042 0.1004 0.100 Uiso 1 1 calc R U . . .
C2 C 1.1375(7) 0.1294(6) 0.0991(5) 0.043(2) Uani 1 1 d . . . . .
H2A H 1.1840 0.1733 0.0548 0.051 Uiso 1 1 calc R U . . .
H2B H 1.1742 0.0917 0.1427 0.051 Uiso 1 1 calc R U . . .
C3 C 1.0311(6) 0.1856(6) 0.1423(4) 0.0312(18) Uani 1 1 d . . . . .
H3A H 1.0370 0.2553 0.1244 0.037 Uiso 1 1 calc R U . . .
C4 C 0.9997(7) 0.0528(5) 0.2770(5) 0.036(2) Uani 1 1 d . . . . .
H4A H 1.0733 0.0198 0.2695 0.043 Uiso 1 1 calc R U . . .
H4B H 0.9662 0.0260 0.2460 0.043 Uiso 1 1 calc R U . . .
C5 C 0.9407(6) 0.0356(5) 0.3718(5) 0.0309(18) Uani 1 1 d . . . . .
C6 C 0.9458(6) -0.0505(5) 0.4287(5) 0.0325(19) Uani 1 1 d . . . . .
H6A H 0.9904 -0.1055 0.4109 0.039 Uiso 1 1 calc R U . . .
C7 C 0.8842(6) -0.0550(6) 0.5129(5) 0.035(2) Uani 1 1 d . . . . .
H7A H 0.8876 -0.1138 0.5542 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8171(6) 0.0250(6) 0.5388(5) 0.0333(19) Uani 1 1 d . . . . .
H8 H 0.7730 0.0206 0.5966 0.040 Uiso 1 1 calc R U . . .
C9 C 0.8159(6) 0.1104(5) 0.4789(5) 0.0268(17) Uani 1 1 d . . . . .
C10 C 0.7466(6) 0.2030(5) 0.4927(4) 0.0305(18) Uani 1 1 d . . . . .
H10A H 0.6738 0.1991 0.4950 0.037 Uiso 1 1 calc R U . . .
H10B H 0.7449 0.2140 0.5489 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8434(6) 0.3429(5) 0.4448(4) 0.0280(18) Uani 1 1 d . . . . .
H11 H 0.8683 0.3928 0.3917 0.034 Uiso 1 1 calc R U . . .
C12 C 0.9417(6) 0.2854(5) 0.4721(5) 0.0333(19) Uani 1 1 d . . . . .
H12A H 1.0023 0.2760 0.4210 0.040 Uiso 1 1 calc R U . . .
H12B H 0.9273 0.2222 0.5099 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9632(7) 0.3505(6) 0.5227(5) 0.040(2) Uani 1 1 d . . . . .
H13A H 0.9703 0.3128 0.5800 0.048 Uiso 1 1 calc R U . . .
H13B H 1.0294 0.3771 0.4898 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8699(6) 0.4313(6) 0.5339(5) 0.036(2) Uani 1 1 d . . . . .
H14A H 0.8878 0.4912 0.4915 0.044 Uiso 1 1 calc R U . . .
H14B H 0.8481 0.4431 0.5932 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7819(6) 0.3943(5) 0.5176(5) 0.0308(18) Uani 1 1 d . . . . .
H15 H 0.7545 0.3446 0.5700 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7183(7) 0.5489(5) 0.4287(4) 0.0333(19) Uani 1 1 d . . . . .
H16A H 0.6623 0.5665 0.3989 0.040 Uiso 1 1 calc R U . . .
H16B H 0.7855 0.5283 0.3872 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7288(6) 0.6351(5) 0.4564(4) 0.0280(18) Uani 1 1 d . . . . .
C18 C 0.7764(7) 0.7121(6) 0.4029(5) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.8105 0.7134 0.3432 0.048 Uiso 1 1 calc R U . . .
C19 C 0.7730(7) 0.7870(6) 0.4384(5) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.8053 0.8408 0.4024 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7241(7) 0.7859(6) 0.5248(5) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.7227 0.8379 0.5487 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6771(6) 0.7073(5) 0.5757(5) 0.0322(19) Uani 1 1 d . . . . .
C22 C 0.6165(7) 0.6943(6) 0.6689(5) 0.041(2) Uani 1 1 d . . . . .
H22A H 0.6480 0.7243 0.6991 0.050 Uiso 1 1 calc R U . . .
H22B H 0.5427 0.7261 0.6746 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5634(6) 0.5666(5) 0.8020(4) 0.0273(18) Uani 1 1 d . . . . .
H23 H 0.5630 0.4960 0.8186 0.033 Uiso 1 1 calc R U . . .
C24 C 0.6172(6) 0.5939(6) 0.8605(5) 0.037(2) Uani 1 1 d . . . . .
H24A H 0.6557 0.5360 0.8902 0.044 Uiso 1 1 calc R U . . .
H24B H 0.6677 0.6387 0.8250 0.044 Uiso 1 1 calc R U . . .
C25 C 0.5277(6) 0.6413(6) 0.9267(5) 0.042(2) Uani 1 1 d . . . . .
H25A H 0.5377 0.6178 0.9853 0.051 Uiso 1 1 calc R U . . .
H25B H 0.5241 0.7117 0.9104 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4282(6) 0.6122(6) 0.9237(4) 0.0337(19) Uani 1 1 d . . . . .
H26A H 0.3646 0.6571 0.9453 0.040 Uiso 1 1 calc R U . . .
H26B H 0.4192 0.5465 0.9582 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4496(6) 0.6176(5) 0.8268(4) 0.0280(18) Uani 1 1 d . . . . .
H27 H 0.4501 0.6865 0.7967 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3515(6) 0.4829(5) 0.8489(4) 0.0318(19) Uani 1 1 d . . . . .
H28A H 0.4172 0.4448 0.8612 0.038 Uiso 1 1 calc R U . . .
H28B H 0.3331 0.4542 0.8097 0.038 Uiso 1 1 calc R U . . .
C29 C 0.2640(6) 0.4803(6) 0.9320(4) 0.0275(18) Uani 1 1 d . . . . .
C30 C 0.2446(6) 0.4018(6) 0.9990(5) 0.0324(19) Uani 1 1 d . . . . .
H30 H 0.2880 0.3418 0.9948 0.039 Uiso 1 1 calc R U . . .
C31 C 0.1619(7) 0.4106(7) 1.0724(5) 0.043(2) Uani 1 1 d . . . . .
H31 H 0.1499 0.3571 1.1197 0.051 Uiso 1 1 calc R U . . .
C32 C 0.0959(7) 0.4978(7) 1.0772(5) 0.043(2) Uani 1 1 d . . . . .
H32 H 0.0376 0.5047 1.1266 0.051 Uiso 1 1 calc R U . . .
C33 C 0.1184(6) 0.5747(6) 1.0066(5) 0.033(2) Uani 1 1 d . . . . .
C34 C 0.0562(7) 0.6719(6) 1.0005(5) 0.043(2) Uani 1 1 d . . . . .
H34A H 0.0404 0.6919 1.0558 0.051 Uiso 1 1 calc R U . . .
H34B H -0.0116 0.6708 0.9906 0.051 Uiso 1 1 calc R U . . .
C35 C 0.0494(6) 0.8323(6) 0.8972(5) 0.0342(19) Uani 1 1 d . . . . .
H35 H 0.0974 0.8746 0.8509 0.041 Uiso 1 1 calc R U . . .
C36 C -0.0152(7) 0.8885(7) 0.9682(6) 0.051(2) Uani 1 1 d . . . . .
H36A H -0.0337 0.8447 1.0258 0.061 Uiso 1 1 calc R U . . .
H36B H 0.0247 0.9359 0.9706 0.061 Uiso 1 1 calc R U . . .
Cl5 Cl 1.18870(18) 0.21764(17) 0.27633(13) 0.0495(6) Uani 1 1 d . . . . .
Cl6 Cl 0.8247(7) 0.1630(6) 0.6874(5) 0.073(3) Uani 0.371(7) 1 d . . P A 1
Cl7 Cl 0.8435(7) 0.5790(7) 0.6829(6) 0.065(4) Uani 0.301(7) 1 d . . P B 1
Cl8 Cl 1.0054(7) 0.8163(7) 0.2285(5) 0.064(3) Uani 0.329(8) 1 d . . P C 1
O6W O 0.7354(12) 0.1366(11) 0.7525(9) 0.107(5) Uiso 0.629(7) 1 d . . P A 2
O7W O 0.9203(11) 0.5107(10) 0.7046(8) 0.107(4) Uiso 0.699(7) 1 d . . P B 2
O8W O 1.0480(9) 0.7521(9) 0.2128(6) 0.063(3) Uiso 0.671(8) 1 d . . P C 2
O1W O 0.8773(14) 0.9184(12) 0.2156(10) 0.094(5) Uiso 0.5 1 d . . P D 3
O2W O 0.8306(10) 0.6577(8) 0.1829(7) 0.039(3) Uiso 0.5 1 d . . P E 3
O3W O 0.9968(18) 0.5839(17) 0.2801(14) 0.047(6) Uiso 0.25 1 d . . P F 3
O4W O 0.909(2) 0.648(2) 0.2080(17) 0.068(8) Uiso 0.25 1 d . . P E 3
O5W O 0.8553(15) 0.7873(13) 0.1888(11) 0.027(4) Uiso 0.25 1 d . . P G 3
O9W O 0.775(3) 0.709(3) 0.167(2) 0.098(11) Uiso 0.25 1 d . . P E 3
O10W O 0.705(3) 0.764(2) 0.117(2) 0.095(10) Uiso 0.25 1 d . . P E 3
O11W O 0.667(3) 0.727(2) 0.2540(19) 0.083(9) Uiso 0.25 1 d . . P E 3
O12W O 0.570(3) 0.733(3) 0.300(2) 0.104(11) Uiso 0.25 1 d . . P E 3
O13W O 0.5282(13) 0.7921(12) 0.3573(10) 0.087(5) Uiso 0.5 1 d . . P E 3
O14W O 0.563(5) 0.070(4) 0.635(3) 0.072(16) Uiso 0.125 1 d . . P H 3
O15W O 0.555(6) 0.034(5) 0.529(5) 0.09(2) Uiso 0.125 1 d . . P H 3
O16W O 0.513(6) -0.016(5) 0.572(5) 0.078(18) Uiso 0.125 1 d . . P H 3
O17W O 0.480(4) -0.061(4) 0.630(4) 0.064(15) Uiso 0.125 1 d . . P H 3
O18W O 0.462(5) 0.069(5) 0.591(4) 0.083(18) Uiso 0.125 1 d . . P H 3
O19W O 0.416(2) 0.196(2) 0.9708(17) 0.060(7) Uiso 0.25 1 d . . P I 3
O20W O 0.424(4) 0.132(4) 0.948(3) 0.151(17) Uiso 0.25 1 d . . P I 3
O21W O 0.423(5) 0.178(5) 0.892(4) 0.083(19) Uiso 0.125 1 d . . P I 3
O22W O 0.564(3) 0.912(3) 0.799(2) 0.105(11) Uiso 0.25 1 d . . P J 3
O23W O 0.622(5) 0.930(4) 0.713(4) 0.071(16) Uiso 0.125 1 d . . P J 3
O24W O 0.6151(16) 0.8766(14) 0.8543(12) 0.034(5) Uiso 0.25 1 d . . P J 3
O25W O 0.284(3) 0.850(2) 0.947(2) 0.086(9) Uiso 0.25 1 d . . P K 3
O26W O 0.318(4) 0.849(3) 1.000(3) 0.049(12) Uiso 0.125 1 d . . P K 3
O27W O 0.2296(14) 0.7948(13) 1.0245(12) 0.058(5) Uiso 0.375 1 d . . P K 3
O28W O 0.1996(19) 0.7492(18) 1.0757(16) 0.050(6) Uiso 0.25 1 d . . P K 3
O29W O 0.247(3) 0.658(2) 1.158(2) 0.098(10) Uiso 0.25 1 d . . P K 3
O30W O 0.396(3) 0.696(2) 1.109(2) 0.092(10) Uiso 0.25 1 d . . P L 3
O31W O 0.2079(14) 1.0517(12) 0.8047(10) 0.091(5) Uiso 0.5 1 d . . P M 3
O32W O 0.5000 1.0000 0.5000 0.117(19) Uiso 0.25 2 d S . P N 3
O33W O 0.567(3) 1.047(3) 0.450(3) 0.125(13) Uiso 0.25 1 d . . P N 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.933(6) . ?
Cu1 N1 2.039(7) . ?
Cu1 N3 2.062(6) . ?
Cu1 Cl1 2.247(2) . ?
Cu1 Cl4 2.6497(19) 2_666 ?
Cu2 N5 1.951(6) . ?
Cu2 N4 2.085(6) . ?
Cu2 N6 2.087(5) . ?
Cu2 Cl2 2.228(2) . ?
Cu2 Cl3 2.510(2) . ?
Cu3 N8 1.932(6) . ?
Cu3 N7 2.044(6) . ?
Cu3 N9 2.050(6) . ?
Cu3 Cl4 2.237(2) . ?
Cu3 Cl1 2.6019(18) 2_666 ?
Cl1 Cu3 2.6019(18) 2_666 ?
Cl4 Cu1 2.6497(19) 2_666 ?
N1 C4 1.493(9) . ?
N1 C3 1.500(9) . ?
N1 H1 1.0000 . ?
N2 C5 1.333(9) . ?
N2 C9 1.349(9) . ?
N3 C11 1.479(8) . ?
N3 C10 1.483(8) . ?
N3 H3 1.0000 . ?
N4 C15 1.469(9) . ?
N4 C16 1.493(8) . ?
N4 H4 1.0000 . ?
N5 C17 1.338(8) . ?
N5 C21 1.346(9) . ?
N6 C22 1.447(9) . ?
N6 C23 1.480(8) . ?
N6 H6 1.0000 . ?
N7 C27 1.468(8) . ?
N7 C28 1.497(9) . ?
N7 H7 1.0000 . ?
N8 C33 1.332(9) . ?
N8 C29 1.336(10) . ?
N9 C35 1.487(10) . ?
N9 C34 1.494(9) . ?
N9 H9 1.0000 . ?
C1 C36 1.429(13) 2_666 ?
C1 C2 1.493(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.548(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C35 1.548(9) 2_666 ?
C3 H3A 1.0000 . ?
C4 C5 1.503(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.363(10) . ?
C6 C7 1.375(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.392(11) . ?
C7 H7A 0.9500 . ?
C8 C9 1.376(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.498(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.519(10) . ?
C11 C12 1.542(10) . ?
C11 H11 1.0000 . ?
C12 C13 1.565(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.528(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.544(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C17 1.514(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.378(10) . ?
C18 C19 1.374(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.488(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C27 1.533(10) . ?
C23 C24 1.570(9) . ?
C23 H23 1.0000 . ?
C24 C25 1.533(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.525(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.533(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C28 C29 1.501(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.376(9) . ?
C30 C31 1.379(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.398(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.481(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.547(10) . ?
C35 C3 1.548(9) 2_666 ?
C35 H35 1.0000 . ?
C36 C1 1.429(13) 2_666 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O1W O31W 1.261(19) 2_676 ?
O2W O9W 0.98(4) . ?
O2W O4W 1.23(3) . ?
O9W O10W 1.44(4) . ?
O9W O11W 1.73(5) . ?
O10W O21W 1.79(7) 2_666 ?
O11W O12W 1.28(4) . ?
O12W O13W 1.37(4) . ?
O14W O18W 1.76(8) . ?
O15W O16W 1.01(8) . ?
O15W O33W 1.23(6) 1_545 ?
O15W O32W 1.25(7) 1_545 ?
O15W O18W 1.44(9) . ?
O16W O17W 1.03(7) . ?
O16W O32W 1.23(6) 1_545 ?
O16W O18W 1.34(8) . ?
O16W O33W 1.46(6) 2_666 ?
O17W O33W 1.61(6) 2_666 ?
O19W O20W 1.08(5) . ?
O19W O21W 1.38(7) . ?
O20W O21W 1.00(6) . ?
O21W O10W 1.79(7) 2_666 ?
O22W O24W 1.26(3) . ?
O22W O23W 1.38(6) . ?
O25W O26W 1.12(4) . ?
O25W O27W 1.40(3) . ?
O26W O27W 1.48(5) . ?
O27W O28W 0.96(2) . ?
O28W O29W 1.81(4) . ?
O31W O1W 1.261(19) 2_676 ?
O32W O33W 1.21(4) . ?
O32W O33W 1.21(4) 2_676 ?
O32W O16W 1.23(6) 2_666 ?
O32W O16W 1.23(6) 1_565 ?
O32W O15W 1.25(7) 1_565 ?
O32W O15W 1.25(7) 2_666 ?
O33W O15W 1.23(6) 1_565 ?
O33W O16W 1.46(6) 2_666 ?
O33W O17W 1.61(6) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 82.1(3) . . ?
N2 Cu1 N3 82.6(2) . . ?
N1 Cu1 N3 158.0(2) . . ?
N2 Cu1 Cl1 171.91(16) . . ?
N1 Cu1 Cl1 98.67(17) . . ?
N3 Cu1 Cl1 94.39(17) . . ?
N2 Cu1 Cl4 92.67(16) . 2_666 ?
N1 Cu1 Cl4 98.23(17) . 2_666 ?
N3 Cu1 Cl4 98.15(16) . 2_666 ?
Cl1 Cu1 Cl4 95.19(7) . 2_666 ?
N5 Cu2 N4 81.2(2) . . ?
N5 Cu2 N6 79.8(2) . . ?
N4 Cu2 N6 152.2(2) . . ?
N5 Cu2 Cl2 166.68(19) . . ?
N4 Cu2 Cl2 96.03(17) . . ?
N6 Cu2 Cl2 97.76(17) . . ?
N5 Cu2 Cl3 91.42(18) . . ?
N4 Cu2 Cl3 101.79(16) . . ?
N6 Cu2 Cl3 98.87(18) . . ?
Cl2 Cu2 Cl3 101.90(9) . . ?
N8 Cu3 N7 82.2(3) . . ?
N8 Cu3 N9 81.5(3) . . ?
N7 Cu3 N9 153.2(2) . . ?
N8 Cu3 Cl4 173.91(17) . . ?
N7 Cu3 Cl4 95.12(16) . . ?
N9 Cu3 Cl4 98.93(19) . . ?
N8 Cu3 Cl1 89.13(17) . 2_666 ?
N7 Cu3 Cl1 101.78(15) . 2_666 ?
N9 Cu3 Cl1 99.08(17) . 2_666 ?
Cl4 Cu3 Cl1 96.77(7) . 2_666 ?
Cu1 Cl1 Cu3 83.00(6) . 2_666 ?
Cu3 Cl4 Cu1 82.09(6) . 2_666 ?
C4 N1 C3 115.5(6) . . ?
C4 N1 Cu1 109.8(5) . . ?
C3 N1 Cu1 121.9(5) . . ?
C4 N1 H1 102.0 . . ?
C3 N1 H1 102.0 . . ?
Cu1 N1 H1 102.0 . . ?
C5 N2 C9 122.7(6) . . ?
C5 N2 Cu1 119.1(5) . . ?
C9 N2 Cu1 118.2(5) . . ?
C11 N3 C10 114.8(5) . . ?
C11 N3 Cu1 110.3(4) . . ?
C10 N3 Cu1 108.9(4) . . ?
C11 N3 H3 107.5 . . ?
C10 N3 H3 107.5 . . ?
Cu1 N3 H3 107.5 . . ?
C15 N4 C16 114.6(6) . . ?
C15 N4 Cu2 110.3(4) . . ?
C16 N4 Cu2 109.1(4) . . ?
C15 N4 H4 107.5 . . ?
C16 N4 H4 107.5 . . ?
Cu2 N4 H4 107.5 . . ?
C17 N5 C21 122.1(6) . . ?
C17 N5 Cu2 119.9(5) . . ?
C21 N5 Cu2 118.0(5) . . ?
C22 N6 C23 117.7(6) . . ?
C22 N6 Cu2 108.3(4) . . ?
C23 N6 Cu2 124.2(4) . . ?
C22 N6 H6 100.5 . . ?
C23 N6 H6 100.5 . . ?
Cu2 N6 H6 100.5 . . ?
C27 N7 C28 115.7(5) . . ?
C27 N7 Cu3 107.2(4) . . ?
C28 N7 Cu3 108.1(4) . . ?
C27 N7 H7 108.5 . . ?
C28 N7 H7 108.5 . . ?
Cu3 N7 H7 108.5 . . ?
C33 N8 C29 122.9(7) . . ?
C33 N8 Cu3 119.1(6) . . ?
C29 N8 Cu3 118.0(5) . . ?
C35 N9 C34 115.1(6) . . ?
C35 N9 Cu3 120.9(4) . . ?
C34 N9 Cu3 109.8(5) . . ?
C35 N9 H9 102.7 . . ?
C34 N9 H9 102.7 . . ?
Cu3 N9 H9 102.7 . . ?
C36 C1 C2 109.2(9) 2_666 . ?
C36 C1 H1A 109.8 2_666 . ?
C2 C1 H1A 109.8 . . ?
C36 C1 H1B 109.8 2_666 . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 C3 104.3(7) . . ?
C1 C2 H2A 110.9 . . ?
C3 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
C3 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
N1 C3 C2 113.4(6) . . ?
N1 C3 C35 112.9(6) . 2_666 ?
C2 C3 C35 104.8(6) . 2_666 ?
N1 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C35 C3 H3A 108.5 2_666 . ?
N1 C4 C5 110.5(6) . . ?
N1 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N2 C5 C6 121.0(8) . . ?
N2 C5 C4 114.1(7) . . ?
C6 C5 C4 124.8(7) . . ?
C5 C6 C7 117.6(8) . . ?
C5 C6 H6A 121.2 . . ?
C7 C6 H6A 121.2 . . ?
C6 C7 C8 121.3(7) . . ?
C6 C7 H7A 119.3 . . ?
C8 C7 H7A 119.3 . . ?
C9 C8 C7 118.6(8) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
N2 C9 C8 118.7(7) . . ?
N2 C9 C10 114.4(6) . . ?
C8 C9 C10 126.8(7) . . ?
N3 C10 C9 111.5(6) . . ?
N3 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N3 C11 C15 116.4(6) . . ?
N3 C11 C12 113.6(6) . . ?
C15 C11 C12 104.6(5) . . ?
N3 C11 H11 107.3 . . ?
C15 C11 H11 107.3 . . ?
C12 C11 H11 107.3 . . ?
C11 C12 C13 102.8(6) . . ?
C11 C12 H12A 111.2 . . ?
C13 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
C13 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C14 C13 C12 107.7(6) . . ?
C14 C13 H13A 110.2 . . ?
C12 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C13 C14 C15 104.0(6) . . ?
C13 C14 H14A 111.0 . . ?
C15 C14 H14A 111.0 . . ?
C13 C14 H14B 111.0 . . ?
C15 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
N4 C15 C11 118.4(6) . . ?
N4 C15 C14 114.1(6) . . ?
C11 C15 C14 102.0(6) . . ?
N4 C15 H15 107.2 . . ?
C11 C15 H15 107.2 . . ?
C14 C15 H15 107.2 . . ?
N4 C16 C17 111.0(5) . . ?
N4 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N4 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N5 C17 C18 120.3(7) . . ?
N5 C17 C16 113.7(6) . . ?
C18 C17 C16 125.9(7) . . ?
C19 C18 C17 118.0(7) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C20 121.6(7) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C21 118.3(7) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
N5 C21 C20 119.7(7) . . ?
N5 C21 C22 113.9(6) . . ?
C20 C21 C22 126.4(7) . . ?
N6 C22 C21 109.9(7) . . ?
N6 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
N6 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N6 C23 C27 113.3(5) . . ?
N6 C23 C24 112.8(6) . . ?
C27 C23 C24 104.0(6) . . ?
N6 C23 H23 108.8 . . ?
C27 C23 H23 108.8 . . ?
C24 C23 H23 108.8 . . ?
C25 C24 C23 106.1(6) . . ?
C25 C24 H24A 110.5 . . ?
C23 C24 H24A 110.5 . . ?
C25 C24 H24B 110.5 . . ?
C23 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
C26 C25 C24 104.4(6) . . ?
C26 C25 H25A 110.9 . . ?
C24 C25 H25A 110.9 . . ?
C26 C25 H25B 110.9 . . ?
C24 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
C25 C26 C27 102.4(6) . . ?
C25 C26 H26A 111.3 . . ?
C27 C26 H26A 111.3 . . ?
C25 C26 H26B 111.3 . . ?
C27 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
N7 C27 C23 118.0(6) . . ?
N7 C27 C26 114.2(6) . . ?
C23 C27 C26 102.4(5) . . ?
N7 C27 H27 107.2 . . ?
C23 C27 H27 107.2 . . ?
C26 C27 H27 107.2 . . ?
N7 C28 C29 110.4(6) . . ?
N7 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
N7 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
N8 C29 C30 119.4(7) . . ?
N8 C29 C28 114.4(6) . . ?
C30 C29 C28 126.2(8) . . ?
C29 C30 C31 119.8(8) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 120.1(8) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 117.7(8) . . ?
C31 C32 H32 121.2 . . ?
C33 C32 H32 121.2 . . ?
N8 C33 C32 120.2(8) . . ?
N8 C33 C34 115.0(7) . . ?
C32 C33 C34 124.8(8) . . ?
C33 C34 N9 110.9(7) . . ?
C33 C34 H34A 109.4 . . ?
N9 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
N9 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
N9 C35 C36 114.4(6) . . ?
N9 C35 C3 112.2(6) . 2_666 ?
C36 C35 C3 106.3(6) . 2_666 ?
N9 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C3 C35 H35 107.9 2_666 . ?
C1 C36 C35 103.7(7) 2_666 . ?
C1 C36 H36A 111.0 2_666 . ?
C35 C36 H36A 111.0 . . ?
C1 C36 H36B 111.0 2_666 . ?
C35 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
O9W O2W O4W 139(3) . . ?
O2W O9W O10W 158(4) . . ?
O2W O9W O11W 113(3) . . ?
O10W O9W O11W 84(3) . . ?
O9W O10W O21W 152(4) . 2_666 ?
O12W O11W O9W 158(3) . . ?
O11W O12W O13W 123(3) . . ?
O16W O15W O33W 122(8) . 1_545 ?
O16W O15W O32W 65(6) . 1_545 ?
O33W O15W O32W 59(4) 1_545 1_545 ?
O16W O15W O18W 64(6) . . ?
O33W O15W O18W 126(7) 1_545 . ?
O32W O15W O18W 91(5) 1_545 . ?
O15W O16W O17W 162(9) . . ?
O15W O16W O32W 67(6) . 1_545 ?
O17W O16W O32W 131(7) . 1_545 ?
O15W O16W O18W 74(7) . . ?
O17W O16W O18W 99(7) . . ?
O32W O16W O18W 96(5) 1_545 . ?
O15W O16W O33W 119(7) . 2_666 ?
O17W O16W O33W 78(6) . 2_666 ?
O32W O16W O33W 53(3) 1_545 2_666 ?
O18W O16W O33W 100(5) . 2_666 ?
O16W O17W O33W 63(5) . 2_666 ?
O16W O18W O15W 42(4) . . ?
O16W O18W O14W 88(5) . . ?
O15W O18W O14W 78(4) . . ?
O20W O19W O21W 46(3) . . ?
O21W O20W O19W 83(6) . . ?
O20W O21W O19W 51(4) . . ?
O20W O21W O10W 115(7) . 2_666 ?
O19W O21W O10W 98(4) . 2_666 ?
O24W O22W O23W 117(4) . . ?
O26W O25W O27W 71(3) . . ?
O25W O26W O27W 64(3) . . ?
O28W O27W O25W 172(3) . . ?
O28W O27W O26W 134(3) . . ?
O25W O27W O26W 45.8(19) . . ?
O27W O28W O29W 137(3) . . ?
O33W O32W O33W 179.997(13) . 2_676 ?
O33W O32W O16W 73(3) . 2_666 ?
O33W O32W O16W 107(4) 2_676 2_666 ?
O33W O32W O16W 107(4) . 1_565 ?
O33W O32W O16W 73(3) 2_676 1_565 ?
O16W O32W O16W 180.00(2) 2_666 1_565 ?
O33W O32W O15W 60(3) . 1_565 ?
O33W O32W O15W 120(3) 2_676 1_565 ?
O16W O32W O15W 132(4) 2_666 1_565 ?
O16W O32W O15W 48(4) 1_565 1_565 ?
O33W O32W O15W 120(3) . 2_666 ?
O33W O32W O15W 60(3) 2_676 2_666 ?
O16W O32W O15W 48(4) 2_666 2_666 ?
O16W O32W O15W 132(4) 1_565 2_666 ?
O15W O32W O15W 180.000(18) 1_565 2_666 ?
O32W O33W O15W 62(4) . 1_565 ?
O32W O33W O16W 54(3) . 2_666 ?
O15W O33W O16W 115(5) 1_565 2_666 ?
O32W O33W O17W 92(3) . 2_666 ?
O15W O33W O17W 150(5) 1_565 2_666 ?
O16W O33W O17W 39(3) 2_666 2_666 ?

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
C36 C1 C2 C3 31.8(11) 2_666 . . . ?
C4 N1 C3 C2 -52.4(8) . . . . ?
Cu1 N1 C3 C2 169.8(5) . . . . ?
C4 N1 C3 C35 66.6(9) . . . 2_666 ?
Cu1 N1 C3 C35 -71.2(7) . . . 2_666 ?
C1 C2 C3 N1 109.3(8) . . . . ?
C1 C2 C3 C35 -14.2(9) . . . 2_666 ?
C3 N1 C4 C5 -165.0(6) . . . . ?
Cu1 N1 C4 C5 -22.3(7) . . . . ?
C9 N2 C5 C6 0.1(10) . . . . ?
Cu1 N2 C5 C6 178.4(5) . . . . ?
C9 N2 C5 C4 177.9(6) . . . . ?
Cu1 N2 C5 C4 -3.8(8) . . . . ?
N1 C4 C5 N2 17.6(9) . . . . ?
N1 C4 C5 C6 -164.7(7) . . . . ?
N2 C5 C6 C7 -0.4(10) . . . . ?
C4 C5 C6 C7 -178.0(7) . . . . ?
C5 C6 C7 C8 1.5(10) . . . . ?
C6 C7 C8 C9 -2.2(11) . . . . ?
C5 N2 C9 C8 -0.8(10) . . . . ?
Cu1 N2 C9 C8 -179.1(5) . . . . ?
C5 N2 C9 C10 -176.9(6) . . . . ?
Cu1 N2 C9 C10 4.9(7) . . . . ?
C7 C8 C9 N2 1.9(10) . . . . ?
C7 C8 C9 C10 177.3(7) . . . . ?
C11 N3 C10 C9 -101.5(7) . . . . ?
Cu1 N3 C10 C9 22.7(7) . . . . ?
N2 C9 C10 N3 -18.8(8) . . . . ?
C8 C9 C10 N3 165.6(6) . . . . ?
C10 N3 C11 C15 -63.0(8) . . . . ?
Cu1 N3 C11 C15 173.5(5) . . . . ?
C10 N3 C11 C12 58.6(8) . . . . ?
Cu1 N3 C11 C12 -64.9(6) . . . . ?
N3 C11 C12 C13 -160.3(6) . . . . ?
C15 C11 C12 C13 -32.4(8) . . . . ?
C11 C12 C13 C14 8.5(8) . . . . ?
C12 C13 C14 C15 17.9(8) . . . . ?
C16 N4 C15 C11 -58.7(8) . . . . ?
Cu2 N4 C15 C11 177.6(5) . . . . ?
C16 N4 C15 C14 61.4(8) . . . . ?
Cu2 N4 C15 C14 -62.3(7) . . . . ?
N3 C11 C15 N4 -63.6(9) . . . . ?
C12 C11 C15 N4 170.2(6) . . . . ?
N3 C11 C15 C14 170.2(6) . . . . ?
C12 C11 C15 C14 44.0(7) . . . . ?
C13 C14 C15 N4 -166.6(6) . . . . ?
C13 C14 C15 C11 -37.7(7) . . . . ?
C15 N4 C16 C17 -99.9(7) . . . . ?
Cu2 N4 C16 C17 24.3(7) . . . . ?
C21 N5 C17 C18 1.9(11) . . . . ?
Cu2 N5 C17 C18 -178.4(6) . . . . ?
C21 N5 C17 C16 -175.4(7) . . . . ?
Cu2 N5 C17 C16 4.3(8) . . . . ?
N4 C16 C17 N5 -19.5(9) . . . . ?
N4 C16 C17 C18 163.4(7) . . . . ?
N5 C17 C18 C19 -0.9(12) . . . . ?
C16 C17 C18 C19 176.1(8) . . . . ?
C17 C18 C19 C20 0.2(13) . . . . ?
C18 C19 C20 C21 -0.5(13) . . . . ?
C17 N5 C21 C20 -2.1(12) . . . . ?
Cu2 N5 C21 C20 178.1(6) . . . . ?
C17 N5 C21 C22 176.5(7) . . . . ?
Cu2 N5 C21 C22 -3.2(9) . . . . ?
C19 C20 C21 N5 1.4(12) . . . . ?
C19 C20 C21 C22 -177.1(8) . . . . ?
C23 N6 C22 C21 178.8(6) . . . . ?
Cu2 N6 C22 C21 -33.9(7) . . . . ?
N5 C21 C22 N6 25.5(9) . . . . ?
C20 C21 C22 N6 -155.9(8) . . . . ?
C22 N6 C23 C27 51.6(8) . . . . ?
Cu2 N6 C23 C27 -90.2(7) . . . . ?
C22 N6 C23 C24 -66.3(8) . . . . ?
Cu2 N6 C23 C24 152.0(5) . . . . ?
N6 C23 C24 C25 134.0(7) . . . . ?
C27 C23 C24 C25 10.8(8) . . . . ?
C23 C24 C25 C26 17.2(8) . . . . ?
C24 C25 C26 C27 -38.8(8) . . . . ?
C28 N7 C27 C23 62.3(8) . . . . ?
Cu3 N7 C27 C23 -177.1(5) . . . . ?
C28 N7 C27 C26 -58.1(8) . . . . ?
Cu3 N7 C27 C26 62.5(7) . . . . ?
N6 C23 C27 N7 76.4(7) . . . . ?
C24 C23 C27 N7 -160.8(6) . . . . ?
N6 C23 C27 C26 -157.4(6) . . . . ?
C24 C23 C27 C26 -34.5(7) . . . . ?
C25 C26 C27 N7 174.5(6) . . . . ?
C25 C26 C27 C23 45.8(7) . . . . ?
C27 N7 C28 C29 92.7(7) . . . . ?
Cu3 N7 C28 C29 -27.5(6) . . . . ?
C33 N8 C29 C30 -1.5(10) . . . . ?
Cu3 N8 C29 C30 -179.0(4) . . . . ?
C33 N8 C29 C28 178.6(6) . . . . ?
Cu3 N8 C29 C28 1.1(7) . . . . ?
N7 C28 C29 N8 18.3(8) . . . . ?
N7 C28 C29 C30 -161.5(6) . . . . ?
N8 C29 C30 C31 -0.9(10) . . . . ?
C28 C29 C30 C31 178.9(6) . . . . ?
C29 C30 C31 C32 2.4(10) . . . . ?
C30 C31 C32 C33 -1.5(11) . . . . ?
C29 N8 C33 C32 2.5(10) . . . . ?
Cu3 N8 C33 C32 179.9(5) . . . . ?
C29 N8 C33 C34 -177.8(6) . . . . ?
Cu3 N8 C33 C34 -0.4(8) . . . . ?
C31 C32 C33 N8 -0.9(10) . . . . ?
C31 C32 C33 C34 179.4(7) . . . . ?
N8 C33 C34 N9 -13.6(9) . . . . ?
C32 C33 C34 N9 166.1(6) . . . . ?
C35 N9 C34 C33 160.5(6) . . . . ?
Cu3 N9 C34 C33 20.1(7) . . . . ?
C34 N9 C35 C36 57.5(8) . . . . ?
Cu3 N9 C35 C36 -166.8(5) . . . . ?
C34 N9 C35 C3 -63.6(8) . . . 2_666 ?
Cu3 N9 C35 C3 72.1(7) . . . 2_666 ?
N9 C35 C36 C1 -149.1(8) . . . 2_666 ?
C3 C35 C36 C1 -24.7(10) 2_666 . . 2_666 ?
O4W O2W O9W O10W 136(9) . . . . ?
O4W O2W O9W O11W -88(4) . . . . ?
O2W O9W O10W O21W 132(10) . . . 2_666 ?
O11W O9W O10W O21W -8(8) . . . 2_666 ?
O2W O9W O11W O12W -121(9) . . . . ?
O10W O9W O11W O12W 44(10) . . . . ?
O9W O11W O12W O13W -152(7) . . . . ?
O33W O15W O16W O17W 172(28) 1_545 . . . ?
O32W O15W O16W O17W -174(34) 1_545 . . . ?
O18W O15W O16W O17W -70(33) . . . . ?
O33W O15W O16W O32W -14(8) 1_545 . . 1_545 ?
O18W O15W O16W O32W 104(4) . . . 1_545 ?
O33W O15W O16W O18W -118(9) 1_545 . . . ?
O32W O15W O16W O18W -104(4) 1_545 . . . ?
O33W O15W O16W O33W -25(14) 1_545 . . 2_666 ?
O32W O15W O16W O33W -11(6) 1_545 . . 2_666 ?
O18W O15W O16W O33W 93(7) . . . 2_666 ?
O15W O16W O17W O33W 165(35) . . . 2_666 ?
O32W O16W O17W O33W -8(7) 1_545 . . 2_666 ?
O18W O16W O17W O33W 99(5) . . . 2_666 ?
O17W O16W O18W O15W 163(9) . . . . ?
O32W O16W O18W O15W -64(6) 1_545 . . . ?
O33W O16W O18W O15W -118(7) 2_666 . . . ?
O15W O16W O18W O14W -74(6) . . . . ?
O17W O16W O18W O14W 88(6) . . . . ?
O32W O16W O18W O14W -139(5) 1_545 . . . ?
O33W O16W O18W O14W 168(5) 2_666 . . . ?
O33W O15W O18W O16W 112(10) 1_545 . . . ?
O32W O15W O18W O16W 61(5) 1_545 . . . ?
O16W O15W O18W O14W 100(6) . . . . ?
O33W O15W O18W O14W -148(8) 1_545 . . . ?
O32W O15W O18W O14W 161(5) 1_545 . . . ?
O19W O20W O21W O10W -80(6) . . . 2_666 ?
O20W O19W O21W O10W 116(7) . . . 2_666 ?
O25W O26W O27W O28W 169(4) . . . . ?
O26W O27W O28W O29W -32(6) . . . . ?
O16W O32W O33W O15W 170(6) 2_666 . . 1_565 ?
O16W O32W O33W O15W -10(6) 1_565 . . 1_565 ?
O15W O32W O33W O15W 180.000(12) 2_666 . . 1_565 ?
O16W O32W O33W O16W 180.000(13) 1_565 . . 2_666 ?
O15W O32W O33W O16W -170(6) 1_565 . . 2_666 ?
O15W O32W O33W O16W 10(6) 2_666 . . 2_666 ?
O16W O32W O33W O17W 5(4) 2_666 . . 2_666 ?
O16W O32W O33W O17W -175(4) 1_565 . . 2_666 ?
O15W O32W O33W O17W -165(5) 1_565 . . 2_666 ?
O15W O32W O33W O17W 15(5) 2_666 . . 2_666 ?

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
N1 H1 Cl5 1.00 2.19 3.180(6) 171.6 .
N3 H3 Cl3 1.00 2.24 3.215(6) 165.5 2_666
N4 H4 Cl3 1.00 2.34 3.259(5) 151.7 2_666
N6 H6 Cl7 1.00 1.95 2.911(10) 160.6 .
N7 H7 Cl3 1.00 2.31 3.309(6) 177.3 .
N9 H9 O25W 1.00 2.30 3.20(3) 149.7 .
N9 H9 O27W 1.00 1.92 2.911(17) 172.7 .
N9 H9 O28W 1.00 2.19 3.08(2) 146.7 .
C4 H4A Cl6 0.99 2.75 3.546(11) 137.6 2_756
C4 H4B O1W 0.99 2.43 3.383(18) 160.3 1_545
C6 H6A Cl6 0.95 2.61 3.418(12) 143.0 2_756
C7 H7A Cl5 0.95 2.80 3.646(8) 148.3 2_756
C8 H8 O14W 0.95 2.68 3.29(6) 122.6 .
C10 H10B Cl6 0.99 2.72 3.606(10) 148.6 .
C11 H11 Cl1 1.00 2.73 3.400(7) 124.3 .
C12 H12B Cl6 0.99 2.82 3.567(11) 133.0 .
C13 H13B Cl7 0.99 2.82 3.627(12) 139.0 2_766
C14 H14B Cl7 0.99 2.79 3.621(11) 141.8 .
C15 H15 Cl2 1.00 2.74 3.400(8) 123.5 .
C18 H18 O4W 0.95 2.54 3.44(3) 158.0 .
C18 H18 O5W 0.95 2.44 3.325(19) 154.7 .
C22 H22A Cl5 0.99 2.73 3.644(8) 153.9 2_766
C23 H23 Cl2 1.00 2.76 3.429(8) 124.9 .
C27 H27 Cl4 1.00 2.85 3.483(8) 121.6 .
C30 H30 O19W 0.95 2.47 3.41(3) 173.5 .
C32 H32 Cl1 0.95 2.83 3.518(8) 129.9 1_456
C34 H34A O4W 0.99 2.59 3.36(3) 134.2 1_456
C35 H35 Cl4 1.00 2.80 3.423(8) 121.0 .
C36 H36A O5W 0.99 2.65 3.58(2) 156.7 1_456

_refine_diff_density_max         0.853
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.147



####################################################################### 
# 
# 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_5'_cul285b
_database_code_depnum_ccdc_archive 'CCDC 2168654'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
################################################################


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Cu6 (C72 H102 N18) 4(S O4) 2(H2 O)], 2(S O4), 36.5(H2 O)'

_chemical_formula_sum            'C72 H179 Cu6 N18 O62.50 S6'
_chemical_formula_weight         2870.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.697(2)
_cell_length_b                   15.022(3)
_cell_length_c                   17.907(2)
_cell_angle_alpha                98.93(2)
_cell_angle_beta                 100.75(2)
_cell_angle_gamma                114.39(2)
_cell_volume                     2951.3(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10151
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      28.74

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             1507
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.274
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Technologies Xcalibur, Ruby'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            22499
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         26.023
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11638
_reflns_number_gt                9410
_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+3.2127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11638
_refine_ls_number_parameters     818
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33200(3) 0.24083(3) 0.60326(2) 0.01495(9) Uani 1 1 d . . . . .
Cu2 Cu 0.03030(3) 0.21140(3) 0.67243(2) 0.01613(9) Uani 1 1 d . . . . .
Cu3 Cu 0.40739(3) 0.32574(3) 0.90147(2) 0.01651(9) Uani 1 1 d . . . . .
N1 N 0.2594(2) 0.14617(18) 0.49201(14) 0.0165(5) Uani 1 1 d . . . . .
H1 H 0.1699 0.1173 0.4813 0.020 Uiso 1 1 calc R U . . .
N2 N 0.4307(2) 0.33313(18) 0.55201(14) 0.0166(5) Uani 1 1 d . . . . .
N3 N 0.4576(2) 0.34677(18) 0.70293(14) 0.0150(5) Uani 1 1 d . . . . .
H3 H 0.4134 0.3645 0.7387 0.018 Uiso 1 1 calc R U . . .
N4 N 0.5751(2) 0.34186(19) 0.89195(14) 0.0172(5) Uani 1 1 d . . . . .
H4 H 0.6335 0.3970 0.9395 0.021 Uiso 1 1 calc R U . . .
N5 N 0.4152(2) 0.22394(19) 0.95244(14) 0.0187(5) Uani 1 1 d . . . . .
N6 N 0.2738(2) 0.30969(19) 0.95654(15) 0.0182(5) Uani 1 1 d . . . . .
H6 H 0.3192 0.3606 1.0086 0.022 Uiso 1 1 calc R U . . .
N7 N 0.1213(2) 0.31309(19) 0.78010(14) 0.0173(5) Uani 1 1 d . . . . .
H7A H 0.2090 0.3344 0.7866 0.021 Uiso 0.570(10) 1 calc R U P A 1
H7B H 0.2090 0.3344 0.7866 0.021 Uiso 0.430(10) 1 calc R U P A 2
N8 N -0.0387(2) 0.30094(19) 0.65731(14) 0.0167(5) Uani 1 1 d . . . . .
N9 N -0.1087(2) 0.11622(19) 0.57563(14) 0.0173(5) Uani 1 1 d . . . . .
H9 H -0.0732 0.0882 0.5387 0.021 Uiso 1 1 calc R U . . .
C1 C 0.4040(3) 0.0412(3) 0.3916(2) 0.0291(8) Uani 1 1 d . . . . .
H1A H 0.4039 0.0898 0.3601 0.035 Uiso 1 1 calc R U . . .
H1B H 0.4708 0.0246 0.3872 0.035 Uiso 1 1 calc R U . . .
C2 C 0.4162(3) 0.0846(2) 0.4776(2) 0.0241(7) Uani 1 1 d . . . . .
H2A H 0.4666 0.1589 0.4934 0.029 Uiso 1 1 calc R U . . .
H2B H 0.4537 0.0544 0.5125 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2873(3) 0.0577(2) 0.48307(18) 0.0180(6) Uani 1 1 d . . . . .
H3A H 0.2764 0.0293 0.5296 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2931(3) 0.2084(2) 0.43530(18) 0.0214(7) Uani 1 1 d . . . . .
H4A H 0.2293 0.2280 0.4167 0.026 Uiso 1 1 calc R U . . .
H4B H 0.3004 0.1681 0.3891 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4104(3) 0.3016(2) 0.47379(18) 0.0197(7) Uani 1 1 d . . . . .
C6 C 0.4928(3) 0.3561(3) 0.43720(19) 0.0241(7) Uani 1 1 d . . . . .
H6A H 0.4795 0.3345 0.3820 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5949(3) 0.4425(3) 0.4821(2) 0.0258(7) Uani 1 1 d . . . . .
H7 H 0.6528 0.4801 0.4577 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6138(3) 0.4751(2) 0.56273(19) 0.0201(7) Uani 1 1 d . . . . .
H8 H 0.6830 0.5351 0.5938 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5279(3) 0.4170(2) 0.59622(18) 0.0179(6) Uani 1 1 d . . . . .
C10 C 0.5324(3) 0.4407(2) 0.68153(18) 0.0191(6) Uani 1 1 d . . . . .
H10A H 0.6168 0.4705 0.7142 0.023 Uiso 1 1 calc R U . . .
H10B H 0.5020 0.4910 0.6922 0.023 Uiso 1 1 calc R U . . .
C11 C 0.5304(3) 0.3035(2) 0.74515(17) 0.0154(6) Uani 1 1 d . . . . .
H11 H 0.4734 0.2410 0.7564 0.018 Uiso 1 1 calc R U . . .
C12 C 0.6036(3) 0.2737(2) 0.69674(18) 0.0202(7) Uani 1 1 d . . . . .
H12A H 0.6318 0.3207 0.6636 0.024 Uiso 1 1 calc R U . . .
H12B H 0.5553 0.2039 0.6625 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7100(3) 0.2815(2) 0.75917(18) 0.0203(7) Uani 1 1 d . . . . .
H13A H 0.6863 0.2213 0.7805 0.024 Uiso 1 1 calc R U . . .
H13B H 0.7785 0.2891 0.7374 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7416(3) 0.3769(2) 0.82220(18) 0.0214(7) Uani 1 1 d . . . . .
H14A H 0.7937 0.4383 0.8082 0.026 Uiso 1 1 calc R U . . .
H14B H 0.7842 0.3757 0.8740 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6205(3) 0.3759(2) 0.82456(17) 0.0169(6) Uani 1 1 d . . . . .
H15 H 0.6286 0.4454 0.8269 0.020 Uiso 1 1 calc R U . . .
C16 C 0.5858(3) 0.2502(2) 0.90524(19) 0.0230(7) Uani 1 1 d . . . . .
H16A H 0.6712 0.2685 0.9296 0.028 Uiso 1 1 calc R U . . .
H16B H 0.5578 0.1994 0.8543 0.028 Uiso 1 1 calc R U . . .
C17 C 0.5116(3) 0.2066(2) 0.95802(18) 0.0219(7) Uani 1 1 d . . . . .
C18 C 0.5342(3) 0.1512(3) 1.0077(2) 0.0319(8) Uani 1 1 d . . . . .
H18 H 0.6029 0.1396 1.0121 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4549(4) 0.1131(3) 1.0509(2) 0.0383(9) Uani 1 1 d . . . . .
H19 H 0.4692 0.0752 1.0859 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3538(3) 0.1295(3) 1.0436(2) 0.0305(8) Uani 1 1 d . . . . .
H20 H 0.2976 0.1020 1.0723 0.037 Uiso 1 1 calc R U . . .
C21 C 0.3373(3) 0.1868(2) 0.99358(18) 0.0215(7) Uani 1 1 d . . . . .
C22 C 0.2335(3) 0.2115(2) 0.97850(19) 0.0230(7) Uani 1 1 d . . . . .
H22A H 0.1657 0.1573 0.9353 0.028 Uiso 1 1 calc R U . . .
H22B H 0.2057 0.2167 1.0263 0.028 Uiso 1 1 calc R U . . .
C23 C 0.1741(3) 0.3347(3) 0.92799(17) 0.0207(7) Uani 1 1 d D . . . .
H23 H 0.2112 0.4060 0.9236 0.025 Uiso 1 1 calc R U . A 1
C24 C 0.0904(3) 0.3272(3) 0.98146(19) 0.0338(9) Uani 0.570(10) 1 d D . P A 1
H24A H 0.0738 0.2674 1.0029 0.041 Uiso 0.570(10) 1 calc R U P A 1
H24B H 0.1267 0.3887 1.0257 0.041 Uiso 0.570(10) 1 calc R U P A 1
C25 C -0.0218(4) 0.3171(5) 0.9288(3) 0.031(2) Uani 0.570(10) 1 d D . P A 1
H25A H -0.0134 0.3839 0.9229 0.038 Uiso 0.570(10) 1 calc R U P A 1
H25B H -0.0917 0.2848 0.9493 0.038 Uiso 0.570(10) 1 calc R U P A 1
C26 C -0.0353(4) 0.2515(9) 0.8525(3) 0.020(2) Uani 0.570(10) 1 d D . P A 1
H26A H -0.0747 0.2694 0.8083 0.024 Uiso 0.570(10) 1 calc R U P A 1
H26B H -0.0864 0.1797 0.8496 0.024 Uiso 0.570(10) 1 calc R U P A 1
C27 C 0.0901(2) 0.2666(2) 0.84610(18) 0.0213(7) Uani 0.570(10) 1 d D . P A 1
H27 H 0.0919 0.1999 0.8375 0.026 Uiso 0.570(10) 1 calc R U P A 1
C24X C 0.0904(3) 0.3272(3) 0.98146(19) 0.0338(9) Uani 0.430(10) 1 d D . P A 2
H24C H 0.1219 0.3147 1.0316 0.041 Uiso 0.430(10) 1 calc R U P A 2
H24D H 0.0820 0.3901 0.9932 0.041 Uiso 0.430(10) 1 calc R U P A 2
C25X C -0.0271(6) 0.2398(6) 0.9351(5) 0.052(3) Uiso 0.430(10) 1 d D . P A 2
H25C H -0.0312 0.1771 0.9484 0.062 Uiso 0.430(10) 1 calc R U P A 2
H25D H -0.0936 0.2506 0.9489 0.062 Uiso 0.430(10) 1 calc R U P A 2
C26X C -0.0415(4) 0.2281(14) 0.8491(5) 0.037(5) Uiso 0.430(10) 1 d D . P A 2
H26C H -0.0774 0.2700 0.8289 0.044 Uiso 0.430(10) 1 calc R U P A 2
H26D H -0.0916 0.1565 0.8188 0.044 Uiso 0.430(10) 1 calc R U P A 2
C27X C 0.0901(2) 0.2666(2) 0.84610(18) 0.0213(7) Uani 0.430(10) 1 d D . P A 2
H27X H 0.1042 0.2055 0.8381 0.026 Uiso 0.430(10) 1 calc R U P A 2
C28 C 0.1038(3) 0.4058(2) 0.78146(18) 0.0202(7) Uani 1 1 d . . . . .
H28A H 0.1795 0.4625 0.7808 0.024 Uiso 1 1 calc R U . . .
H28B H 0.0845 0.4250 0.8307 0.024 Uiso 1 1 calc R U . . .
C29 C 0.0038(3) 0.3881(2) 0.71181(18) 0.0173(6) Uani 1 1 d . . . . .
C30 C -0.0426(3) 0.4554(2) 0.7015(2) 0.0236(7) Uani 1 1 d . . . . .
H30 H -0.0127 0.5177 0.7399 0.028 Uiso 1 1 calc R U . . .
C31 C -0.1334(3) 0.4298(2) 0.6340(2) 0.0271(8) Uani 1 1 d . . . . .
H31 H -0.1662 0.4751 0.6257 0.033 Uiso 1 1 calc R U . . .
C32 C -0.1772(3) 0.3386(2) 0.5780(2) 0.0240(7) Uani 1 1 d . . . . .
H32 H -0.2400 0.3206 0.5317 0.029 Uiso 1 1 calc R U . . .
C33 C -0.1267(3) 0.2747(2) 0.59153(17) 0.0174(6) Uani 1 1 d . . . . .
C34 C -0.1569(3) 0.1768(2) 0.53516(18) 0.0198(7) Uani 1 1 d . . . . .
H34A H -0.2454 0.1373 0.5135 0.024 Uiso 1 1 calc R U . . .
H34B H -0.1220 0.1911 0.4908 0.024 Uiso 1 1 calc R U . . .
C35 C -0.2020(3) 0.0276(2) 0.59289(18) 0.0188(6) Uani 1 1 d . . . . .
H35 H -0.1597 -0.0010 0.6271 0.023 Uiso 1 1 calc R U . . .
C36 C -0.2836(3) 0.0542(2) 0.6358(2) 0.0255(7) Uani 1 1 d . . . . .
H36A H -0.2498 0.0716 0.6936 0.031 Uiso 1 1 calc R U . . .
H36B H -0.2928 0.1121 0.6213 0.031 Uiso 1 1 calc R U . . .
S1S S 0.20726(6) 0.12350(5) 0.71697(4) 0.01620(16) Uani 1 1 d . . . . .
O1S O 0.26207(19) 0.12878(15) 0.65002(12) 0.0193(5) Uani 1 1 d . . . . .
O2S O 0.08105(18) 0.10855(15) 0.68582(13) 0.0204(5) Uani 1 1 d . . . . .
O3S O 0.27610(18) 0.21715(16) 0.77885(12) 0.0197(5) Uani 1 1 d . . . . .
O4S O 0.19905(19) 0.03437(16) 0.74260(13) 0.0246(5) Uani 1 1 d . . . . .
S2S S 0.45074(7) 0.53672(6) 0.88209(4) 0.01814(16) Uani 1 1 d . . . . .
O5S O 0.39325(17) 0.42370(15) 0.84542(11) 0.0158(4) Uani 1 1 d . . . . .
O6S O 0.4297(2) 0.5537(2) 0.95847(15) 0.0451(7) Uani 1 1 d . . . . .
O7S O 0.57936(19) 0.57869(16) 0.88838(13) 0.0225(5) Uani 1 1 d . . . . .
O8S O 0.3930(2) 0.57734(18) 0.82802(17) 0.0405(7) Uani 1 1 d . . . . .
S3S S 0.0232(2) 0.2952(2) 0.39331(17) 0.0232(5) Uani 0.629(5) 1 d D . P B 1
O9S O 0.1118(5) 0.3041(5) 0.3504(3) 0.0365(13) Uani 0.629(5) 1 d D . P B 1
O10S O 0.0756(4) 0.3279(3) 0.4774(2) 0.0454(13) Uani 0.629(5) 1 d D . P B 1
O11S O -0.0459(4) 0.3455(3) 0.3655(3) 0.0462(14) Uani 0.629(5) 1 d D . P B 1
O12S O -0.0620(3) 0.1849(3) 0.3700(2) 0.0331(11) Uani 0.629(5) 1 d D . P B 1
S3X S 0.0374(5) 0.3162(4) 0.4084(3) 0.0348(17) Uiso 0.371(5) 1 d D . P B 2
O9X O 0.1050(10) 0.3352(8) 0.3506(6) 0.048(4) Uiso 0.371(5) 1 d D . P B 2
O10X O 0.0684(6) 0.2629(5) 0.4620(4) 0.0294(17) Uiso 0.371(5) 1 d D . P B 2
O11X O 0.0463(7) 0.4114(5) 0.4482(5) 0.052(2) Uiso 0.371(5) 1 d D . P B 2
O12X O -0.0944(6) 0.2545(6) 0.3693(5) 0.060(3) Uiso 0.371(5) 1 d D . P B 2
O1W O 0.18130(19) 0.28721(16) 0.60664(13) 0.0193(5) Uani 1 1 d DG . . . .
H1WA H 0.1470 0.2859 0.5613 0.029 Uiso 1 1 d DG U . . .
H1WB H 0.2202 0.3479 0.6330 0.029 Uiso 1 1 d DG U . . .
O2W O -0.0015(2) 0.07055(16) 0.45323(13) 0.0222(5) Uani 1 1 d DG . . . .
H2WA H -0.0361 0.0119 0.4231 0.033 Uiso 1 1 d DG U . . .
H2WB H -0.0078 0.1105 0.4267 0.033 Uiso 1 1 d DG U . . .
O3W O 0.7899(3) 0.4160(2) 1.04865(17) 0.0511(8) Uani 1 1 d DG . . . .
H3WA H 0.8362 0.3926 1.0666 0.077 Uiso 1 1 d DG U . . .
H3WB H 0.7398 0.4074 1.0750 0.077 Uiso 1 1 d DG U . . .
O4W O 0.9064(3) 0.3120(2) 1.11971(16) 0.0440(7) Uani 1 1 d DG . . . .
H4WA H 0.9741 0.3132 1.1328 0.066 Uiso 1 1 d DG U . . .
H4WB H 0.8726 0.2974 1.1553 0.066 Uiso 1 1 d DG U . . .
O5W O 0.2946(2) 0.48503(18) 0.66941(14) 0.0307(6) Uani 1 1 d DG . . . .
H5WA H 0.3227 0.5171 0.7171 0.046 Uiso 1 1 d DG U . . .
H5WB H 0.2494 0.5068 0.6470 0.046 Uiso 1 1 d DG U . . .
O6W O 0.1463(3) 0.5342(3) 0.57620(19) 0.0644(10) Uani 1 1 d DG . . . .
H6WA H 0.1118 0.4925 0.5318 0.097 Uiso 1 1 d DG U . . .
H6WB H 0.1042 0.5634 0.5848 0.097 Uiso 1 1 d DG U . . .
O7W O 0.0495(3) 0.1081(3) 0.2672(3) 0.0863(13) Uani 1 1 d DG . . . .
H7WA H 0.0501 0.1087 0.2204 0.129 Uiso 1 1 d DG U . . .
H7WB H -0.0226 0.0803 0.2682 0.129 Uiso 1 1 d DG U . . .
O8W O 0.1392(3) 0.3798(2) 0.21868(17) 0.0415(7) Uani 1 1 d DG . . . .
H8WA H 0.1175 0.3657 0.2587 0.062 Uiso 1 1 d DG U . . .
H8WB H 0.1844 0.3536 0.2106 0.062 Uiso 1 1 d DG U . . .
O9W O 0.2931(4) 0.3014(3) 0.1970(3) 0.0834(13) Uani 1 1 d DG . . . .
H9WA H 0.3389 0.2792 0.2178 0.125 Uiso 1 1 d DG U . . .
H9WB H 0.3262 0.3359 0.1678 0.125 Uiso 1 1 d DG U . . .
O10W O 0.2930(3) -0.0434(3) 0.8546(2) 0.0554(8) Uani 1 1 d DG . . . .
H10C H 0.2453 -0.0261 0.8292 0.083 Uiso 1 1 d DG U . . .
H10D H 0.3570 -0.0206 0.8412 0.083 Uiso 1 1 d DG U . . .
O11W O 0.4977(3) 0.0296(2) 0.7965(2) 0.0569(8) Uani 1 1 d DG . . . .
H11A H 0.4509 0.0184 0.7525 0.085 Uiso 1 1 d DG U . . .
H11B H 0.5080 -0.0220 0.7978 0.085 Uiso 1 1 d DG U . . .
O12W O 0.3363(3) -0.0507(3) 0.64990(19) 0.0605(9) Uani 1 1 d DG . . . .
H12C H 0.2786 -0.0437 0.6616 0.091 Uiso 1 1 d DG U . . .
H12D H 0.3197 -0.1122 0.6423 0.091 Uiso 1 1 d DG U . . .
O13W O 0.7188(4) 0.0435(3) 0.8520(2) 0.0492(10) Uani 0.75 1 d DG . P C 1
H13C H 0.7428 0.0720 0.9004 0.074 Uiso 0.75 1 d DG U P C 1
H13D H 0.6522 0.0424 0.8337 0.074 Uiso 0.75 1 d DG U P C 1
O13X O 0.6411(10) -0.0745(8) 0.7829(7) 0.039(2) Uiso 0.25 1 d DG . P D 2
H13E H 0.7102 -0.0710 0.7946 0.058 Uiso 0.25 1 d DG U P D 2
H13F H 0.5918 -0.1346 0.7586 0.058 Uiso 0.25 1 d DG U P D 2
O14W O 0.8119(4) 0.1138(3) 1.0256(2) 0.0755(11) Uani 1 1 d DG . . . .
H14C H 0.7736 0.0768 1.0517 0.113 Uiso 1 1 d DG U . . .
H14D H 0.8593 0.1710 1.0565 0.113 Uiso 1 1 d DG U . . .
O15W O 0.2214(3) -0.2402(3) 0.77670(16) 0.0546(8) Uani 1 1 d DG . . . .
H15A H 0.2766 -0.2405 0.7573 0.082 Uiso 1 1 d DG U . . .
H15B H 0.1642 -0.2471 0.7401 0.082 Uiso 1 1 d DG U . . .
O16W O 0.4273(4) -0.2575(3) 0.7600(2) 0.0698(10) Uani 1 1 d DG . . . .
H16C H 0.4924 -0.2377 0.7477 0.105 Uiso 1 1 d DG U . . .
H16D H 0.4265 -0.2967 0.7889 0.105 Uiso 1 1 d DG U . . .
O17W O 0.3058(7) -0.2316(4) 0.6133(3) 0.064(3) Uiso 0.531(17) 1 d DG . P E 1
O17X O 0.3473(4) -0.2470(4) 0.6086(2) 0.053(3) Uiso 0.469(17) 1 d DG . P E 2
H17A H 0.2770 -0.2887 0.5815 0.079 Uiso 1 1 d DG U . . .
H17B H 0.3461 -0.2331 0.6556 0.079 Uiso 1 1 d DG U . . .
O18W O 0.6472(4) -0.1598(2) 0.75469(18) 0.075(2) Uiso 0.5 1 d G . P E 3
O19W O 0.7366(4) -0.1135(4) 0.7744(2) 0.042(3) Uiso 0.25 1 d G . P E 3
O20W O 0.8423(4) -0.0973(4) 0.8324(2) 0.077(2) Uiso 0.5 1 d G . P E 3
O21W O 0.9506(5) -0.1076(4) 0.8929(3) 0.060(3) Uiso 0.25 1 d G . P E 3
O22W O 1.0187(4) -0.0537(5) 0.9135(3) 0.127(7) Uiso 0.25 1 d G . P E 3
O23W O 1.0153(4) -0.0385(5) 0.9714(3) 0.076(2) Uiso 0.5 1 d G . P E 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.930(3) . ?
Cu1 O1S 1.950(2) . ?
Cu1 N1 2.048(2) . ?
Cu1 N3 2.055(3) . ?
Cu1 O1W 2.298(2) . ?
Cu2 N8 1.910(2) . ?
Cu2 O2S 1.934(2) . ?
Cu2 N9 2.042(3) . ?
Cu2 N7 2.045(3) . ?
Cu2 O1W 2.412(2) . ?
Cu3 N5 1.925(2) . ?
Cu3 O5S 1.953(2) . ?
Cu3 N6 2.066(2) . ?
Cu3 N4 2.084(2) . ?
Cu3 O3S 2.353(2) . ?
N1 C4 1.488(4) . ?
N1 C3 1.504(4) . ?
N1 H1 1.0000 . ?
N2 C9 1.334(4) . ?
N2 C5 1.346(4) . ?
N3 C11 1.495(4) . ?
N3 C10 1.496(4) . ?
N3 H3 1.0000 . ?
N4 C16 1.488(4) . ?
N4 C15 1.503(4) . ?
N4 H4 1.0000 . ?
N5 C21 1.333(4) . ?
N5 C17 1.342(4) . ?
N6 C23 1.488(4) . ?
N6 C22 1.491(4) . ?
N6 H6 1.0000 . ?
N7 C28 1.495(4) . ?
N7 C27X 1.498(4) . ?
N7 C27 1.498(4) . ?
N7 H7A 1.0000 . ?
N7 H7B 1.0000 . ?
N8 C29 1.335(4) . ?
N8 C33 1.338(4) . ?
N9 C34 1.493(4) . ?
N9 C35 1.495(4) . ?
N9 H9 1.0000 . ?
C1 C36 1.524(5) 2_556 ?
C1 C2 1.529(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.541(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C35 1.558(4) 2_556 ?
C3 H3A 1.0000 . ?
C4 C5 1.500(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.382(4) . ?
C6 C7 1.382(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.499(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.529(4) . ?
C11 C15 1.549(4) . ?
C11 H11 1.0000 . ?
C12 C13 1.535(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.532(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.539(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C17 1.492(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.378(4) . ?
C18 C19 1.374(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.501(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24X 1.540(3) . ?
C23 C24 1.540(3) . ?
C23 C27X 1.544(4) . ?
C23 C27 1.544(4) . ?
C23 H23 1.0000 . ?
C24 C25 1.489(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.490(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.541(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C24X C25X 1.490(5) . ?
C24X H24C 0.9900 . ?
C24X H24D 0.9900 . ?
C25X C26X 1.490(5) . ?
C25X H25C 0.9900 . ?
C25X H25D 0.9900 . ?
C26X C27X 1.541(4) . ?
C26X H26C 0.9900 . ?
C26X H26D 0.9900 . ?
C27X H27X 1.0000 . ?
C28 C29 1.506(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.383(4) . ?
C30 C31 1.382(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.503(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.538(4) . ?
C35 C3 1.558(4) 2_556 ?
C35 H35 1.0000 . ?
C36 C1 1.524(5) 2_556 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
S1S O4S 1.452(2) . ?
S1S O3S 1.453(2) . ?
S1S O1S 1.491(2) . ?
S1S O2S 1.503(2) . ?
S2S O6S 1.446(2) . ?
S2S O8S 1.461(2) . ?
S2S O7S 1.462(2) . ?
S2S O5S 1.516(2) . ?
S3S O10S 1.442(4) . ?
S3S O11S 1.445(4) . ?
S3S O9S 1.451(3) . ?
S3S O12S 1.492(4) . ?
S3X O10X 1.441(4) . ?
S3X O11X 1.445(4) . ?
S3X O9X 1.452(4) . ?
S3X O12X 1.494(5) . ?
O1W H1WA 0.8400 . ?
O1W H1WB 0.8399 . ?
O2W H2WA 0.8398 . ?
O2W H2WB 0.8397 . ?
O3W H3WA 0.8404 . ?
O3W H3WB 0.8403 . ?
O4W H4WA 0.8399 . ?
O4W H4WB 0.8402 . ?
O5W H5WA 0.8398 . ?
O5W H5WB 0.8400 . ?
O6W H6WA 0.8396 . ?
O6W H6WB 0.8399 . ?
O7W H7WA 0.8404 . ?
O7W H7WB 0.8402 . ?
O8W H8WA 0.8401 . ?
O8W H8WB 0.8402 . ?
O9W H9WA 0.8401 . ?
O9W H9WB 0.8400 . ?
O10W H10C 0.8400 . ?
O10W H10D 0.8402 . ?
O11W H11A 0.8400 . ?
O11W H11B 0.8400 . ?
O12W H12C 0.8398 . ?
O12W H12D 0.8400 . ?
O13W H13C 0.8402 . ?
O13W H13D 0.8402 . ?
O13X H13E 0.8399 . ?
O13X H13F 0.8399 . ?
O14W H14C 0.8403 . ?
O14W H14D 0.8405 . ?
O15W H15A 0.8399 . ?
O15W H15B 0.8400 . ?
O16W H16C 0.8403 . ?
O16W H16D 0.8403 . ?
O17W H17A 0.8404 . ?
O17W H17B 0.8410 . ?
O17X H17A 0.8405 . ?
O17X H17B 0.8403 . ?
O18W O19W 1.0098 . ?
O19W O20W 1.4382 . ?
O20W O21W 1.6626 . ?
O21W O22W 0.8655 . ?
O21W O23W 1.4624 . ?
O22W O23W 1.0390 . ?
O23W O23W 1.640(12) 2_757 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 O1S 163.21(9) . . ?
N2 Cu1 N1 82.75(10) . . ?
O1S Cu1 N1 92.00(9) . . ?
N2 Cu1 N3 82.33(10) . . ?
O1S Cu1 N3 98.64(9) . . ?
N1 Cu1 N3 160.29(10) . . ?
N2 Cu1 O1W 103.14(9) . . ?
O1S Cu1 O1W 93.37(8) . . ?
N1 Cu1 O1W 98.26(9) . . ?
N3 Cu1 O1W 97.62(9) . . ?
N8 Cu2 O2S 173.24(10) . . ?
N8 Cu2 N9 82.86(10) . . ?
O2S Cu2 N9 92.38(10) . . ?
N8 Cu2 N7 83.15(10) . . ?
O2S Cu2 N7 100.19(10) . . ?
N9 Cu2 N7 159.96(10) . . ?
N8 Cu2 O1W 93.55(9) . . ?
O2S Cu2 O1W 91.91(8) . . ?
N9 Cu2 O1W 98.53(9) . . ?
N7 Cu2 O1W 96.59(9) . . ?
N5 Cu3 O5S 177.18(10) . . ?
N5 Cu3 N6 81.66(10) . . ?
O5S Cu3 N6 98.18(9) . . ?
N5 Cu3 N4 81.59(10) . . ?
O5S Cu3 N4 99.35(9) . . ?
N6 Cu3 N4 156.41(10) . . ?
N5 Cu3 O3S 97.95(9) . . ?
O5S Cu3 O3S 79.26(8) . . ?
N6 Cu3 O3S 95.59(9) . . ?
N4 Cu3 O3S 103.09(9) . . ?
C4 N1 C3 114.7(2) . . ?
C4 N1 Cu1 108.29(18) . . ?
C3 N1 Cu1 113.77(18) . . ?
C4 N1 H1 106.5 . . ?
C3 N1 H1 106.5 . . ?
Cu1 N1 H1 106.5 . . ?
C9 N2 C5 122.2(3) . . ?
C9 N2 Cu1 118.9(2) . . ?
C5 N2 Cu1 117.9(2) . . ?
C11 N3 C10 113.3(2) . . ?
C11 N3 Cu1 110.40(17) . . ?
C10 N3 Cu1 109.47(18) . . ?
C11 N3 H3 107.8 . . ?
C10 N3 H3 107.8 . . ?
Cu1 N3 H3 107.8 . . ?
C16 N4 C15 113.3(2) . . ?
C16 N4 Cu3 108.39(18) . . ?
C15 N4 Cu3 120.89(18) . . ?
C16 N4 H4 104.1 . . ?
C15 N4 H4 104.1 . . ?
Cu3 N4 H4 104.1 . . ?
C21 N5 C17 121.2(3) . . ?
C21 N5 Cu3 118.8(2) . . ?
C17 N5 Cu3 118.8(2) . . ?
C23 N6 C22 113.8(2) . . ?
C23 N6 Cu3 123.20(18) . . ?
C22 N6 Cu3 108.66(18) . . ?
C23 N6 H6 102.7 . . ?
C22 N6 H6 102.8 . . ?
Cu3 N6 H6 102.7 . . ?
C28 N7 C27X 113.5(2) . . ?
C28 N7 C27 113.5(2) . . ?
C28 N7 Cu2 109.98(18) . . ?
C27X N7 Cu2 112.12(19) . . ?
C27 N7 Cu2 112.12(19) . . ?
C28 N7 H7A 106.9 . . ?
C27 N7 H7A 106.9 . . ?
Cu2 N7 H7A 106.9 . . ?
C28 N7 H7B 106.9 . . ?
C27X N7 H7B 106.9 . . ?
Cu2 N7 H7B 106.9 . . ?
C29 N8 C33 122.3(3) . . ?
C29 N8 Cu2 119.0(2) . . ?
C33 N8 Cu2 118.6(2) . . ?
C34 N9 C35 114.3(2) . . ?
C34 N9 Cu2 108.86(18) . . ?
C35 N9 Cu2 113.54(18) . . ?
C34 N9 H9 106.5 . . ?
C35 N9 H9 106.5 . . ?
Cu2 N9 H9 106.5 . . ?
C36 C1 C2 104.4(3) 2_556 . ?
C36 C1 H1A 110.9 2_556 . ?
C2 C1 H1A 110.9 . . ?
C36 C1 H1B 110.9 2_556 . ?
C2 C1 H1B 110.9 . . ?
H1A C1 H1B 108.9 . . ?
C1 C2 C3 106.1(3) . . ?
C1 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N1 C3 C2 114.0(2) . . ?
N1 C3 C35 111.9(2) . 2_556 ?
C2 C3 C35 105.7(2) . 2_556 ?
N1 C3 H3A 108.3 . . ?
C2 C3 H3A 108.3 . . ?
C35 C3 H3A 108.3 2_556 . ?
N1 C4 C5 110.2(2) . . ?
N1 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N2 C5 C6 119.8(3) . . ?
N2 C5 C4 113.2(3) . . ?
C6 C5 C4 127.0(3) . . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 117.8(3) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
N2 C9 C8 120.7(3) . . ?
N2 C9 C10 114.1(3) . . ?
C8 C9 C10 125.3(3) . . ?
N3 C10 C9 110.4(2) . . ?
N3 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N3 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 C12 113.1(2) . . ?
N3 C11 C15 113.6(2) . . ?
C12 C11 C15 106.7(2) . . ?
N3 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C15 C11 H11 107.7 . . ?
C11 C12 C13 103.7(2) . . ?
C11 C12 H12A 111.0 . . ?
C13 C12 H12A 111.0 . . ?
C11 C12 H12B 111.0 . . ?
C13 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
C14 C13 C12 102.6(2) . . ?
C14 C13 H13A 111.3 . . ?
C12 C13 H13A 111.3 . . ?
C14 C13 H13B 111.3 . . ?
C12 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
C13 C14 C15 105.7(2) . . ?
C13 C14 H14A 110.6 . . ?
C15 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
C15 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
N4 C15 C14 114.9(2) . . ?
N4 C15 C11 110.3(2) . . ?
C14 C15 C11 105.1(2) . . ?
N4 C15 H15 108.8 . . ?
C14 C15 H15 108.8 . . ?
C11 C15 H15 108.8 . . ?
N4 C16 C17 109.6(2) . . ?
N4 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
N4 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N5 C17 C18 120.8(3) . . ?
N5 C17 C16 113.8(3) . . ?
C18 C17 C16 125.4(3) . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
N5 C21 C20 120.8(3) . . ?
N5 C21 C22 113.9(3) . . ?
C20 C21 C22 125.2(3) . . ?
N6 C22 C21 108.7(2) . . ?
N6 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
N6 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N6 C23 C24X 115.3(2) . . ?
N6 C23 C24 115.3(2) . . ?
N6 C23 C27X 113.1(2) . . ?
C24X C23 C27X 105.3(2) . . ?
N6 C23 C27 113.1(2) . . ?
C24 C23 C27 105.3(2) . . ?
N6 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C27 C23 H23 107.6 . . ?
C25 C24 C23 104.3(3) . . ?
C25 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C24 C25 C26 103.6(4) . . ?
C24 C25 H25A 111.0 . . ?
C26 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C26 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C25 C26 C27 109.2(4) . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
N7 C27 C26 111.4(4) . . ?
N7 C27 C23 113.3(2) . . ?
C26 C27 C23 103.2(3) . . ?
N7 C27 H27 109.6 . . ?
C26 C27 H27 109.6 . . ?
C23 C27 H27 109.6 . . ?
C25X C24X C23 104.5(4) . . ?
C25X C24X H24C 110.8 . . ?
C23 C24X H24C 110.8 . . ?
C25X C24X H24D 110.8 . . ?
C23 C24X H24D 110.8 . . ?
H24C C24X H24D 108.9 . . ?
C26X C25X C24X 110.6(7) . . ?
C26X C25X H25C 109.5 . . ?
C24X C25X H25C 109.5 . . ?
C26X C25X H25D 109.5 . . ?
C24X C25X H25D 109.5 . . ?
H25C C25X H25D 108.1 . . ?
C25X C26X C27X 101.4(6) . . ?
C25X C26X H26C 111.5 . . ?
C27X C26X H26C 111.5 . . ?
C25X C26X H26D 111.5 . . ?
C27X C26X H26D 111.5 . . ?
H26C C26X H26D 109.3 . . ?
N7 C27X C26X 116.7(6) . . ?
N7 C27X C23 113.3(2) . . ?
C26X C27X C23 108.8(4) . . ?
N7 C27X H27X 105.7 . . ?
C26X C27X H27X 105.7 . . ?
C23 C27X H27X 105.7 . . ?
N7 C28 C29 111.2(2) . . ?
N7 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
N7 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N8 C29 C30 120.2(3) . . ?
N8 C29 C28 115.1(3) . . ?
C30 C29 C28 124.6(3) . . ?
C31 C30 C29 118.3(3) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 118.1(3) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
N8 C33 C32 120.2(3) . . ?
N8 C33 C34 114.4(3) . . ?
C32 C33 C34 125.3(3) . . ?
N9 C34 C33 110.6(2) . . ?
N9 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
N9 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
N9 C35 C36 113.8(2) . . ?
N9 C35 C3 112.4(2) . 2_556 ?
C36 C35 C3 106.4(2) . 2_556 ?
N9 C35 H35 108.0 . . ?
C36 C35 H35 108.0 . . ?
C3 C35 H35 108.0 2_556 . ?
C1 C36 C35 104.8(3) 2_556 . ?
C1 C36 H36A 110.8 2_556 . ?
C35 C36 H36A 110.8 . . ?
C1 C36 H36B 110.8 2_556 . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
O4S S1S O3S 113.64(13) . . ?
O4S S1S O1S 108.27(13) . . ?
O3S S1S O1S 110.02(12) . . ?
O4S S1S O2S 107.54(13) . . ?
O3S S1S O2S 109.81(12) . . ?
O1S S1S O2S 107.34(12) . . ?
S1S O1S Cu1 130.11(12) . . ?
S1S O2S Cu2 127.48(13) . . ?
S1S O3S Cu3 157.81(14) . . ?
O6S S2S O8S 111.66(18) . . ?
O6S S2S O7S 111.46(15) . . ?
O8S S2S O7S 110.50(15) . . ?
O6S S2S O5S 108.82(14) . . ?
O8S S2S O5S 105.97(13) . . ?
O7S S2S O5S 108.20(12) . . ?
S2S O5S Cu3 124.18(12) . . ?
O10S S3S O11S 113.3(4) . . ?
O10S S3S O9S 112.5(3) . . ?
O11S S3S O9S 110.3(3) . . ?
O10S S3S O12S 109.4(3) . . ?
O11S S3S O12S 106.3(3) . . ?
O9S S3S O12S 104.5(3) . . ?
O10X S3X O11X 112.8(6) . . ?
O10X S3X O9X 115.3(6) . . ?
O11X S3X O9X 108.0(6) . . ?
O10X S3X O12X 105.9(5) . . ?
O11X S3X O12X 103.0(6) . . ?
O9X S3X O12X 111.1(7) . . ?
Cu1 O1W Cu2 121.84(9) . . ?
Cu1 O1W H1WA 110.7 . . ?
Cu2 O1W H1WA 108.9 . . ?
Cu1 O1W H1WB 101.9 . . ?
Cu2 O1W H1WB 104.3 . . ?
H1WA O1W H1WB 108.1 . . ?
H2WA O2W H2WB 108.1 . . ?
H3WA O3W H3WB 108.0 . . ?
H4WA O4W H4WB 108.1 . . ?
H5WA O5W H5WB 108.1 . . ?
H6WA O6W H6WB 108.1 . . ?
H7WA O7W H7WB 108.0 . . ?
H8WA O8W H8WB 108.0 . . ?
H9WA O9W H9WB 108.1 . . ?
H10C O10W H10D 108.0 . . ?
H11A O11W H11B 108.1 . . ?
H12C O12W H12D 108.1 . . ?
H13C O13W H13D 108.1 . . ?
H13E O13X H13F 108.1 . . ?
H14C O14W H14D 108.0 . . ?
H15A O15W H15B 108.1 . . ?
H16C O16W H16D 108.0 . . ?
H17A O17W H17B 107.9 . . ?
H17A O17X H17B 107.9 . . ?
O18W O19W O20W 140.8 . . ?
O19W O20W O21W 166.7 . . ?
O22W O21W O23W 44.4 . . ?
O22W O21W O20W 117.4 . . ?
O23W O21W O20W 121.9 . . ?
O21W O22W O23W 99.9 . . ?
O22W O23W O21W 35.7 . . ?
O22W O23W O23W 137.8(11) . 2_757 ?
O21W O23W O23W 132.6(2) . 2_757 ?

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
C36 C1 C2 C3 -32.7(3) 2_556 . . . ?
C4 N1 C3 C2 48.5(3) . . . . ?
Cu1 N1 C3 C2 -76.9(3) . . . . ?
C4 N1 C3 C35 -71.3(3) . . . 2_556 ?
Cu1 N1 C3 C35 163.21(18) . . . 2_556 ?
C1 C2 C3 N1 -106.5(3) . . . . ?
C1 C2 C3 C35 16.8(3) . . . 2_556 ?
C3 N1 C4 C5 -99.8(3) . . . . ?
Cu1 N1 C4 C5 28.4(3) . . . . ?
C9 N2 C5 C6 1.0(4) . . . . ?
Cu1 N2 C5 C6 -167.3(2) . . . . ?
C9 N2 C5 C4 -177.3(3) . . . . ?
Cu1 N2 C5 C4 14.4(3) . . . . ?
N1 C4 C5 N2 -28.5(3) . . . . ?
N1 C4 C5 C6 153.3(3) . . . . ?
N2 C5 C6 C7 -0.2(4) . . . . ?
C4 C5 C6 C7 177.9(3) . . . . ?
C5 C6 C7 C8 -0.9(5) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C5 N2 C9 C8 -0.7(4) . . . . ?
Cu1 N2 C9 C8 167.4(2) . . . . ?
C5 N2 C9 C10 178.4(3) . . . . ?
Cu1 N2 C9 C10 -13.5(3) . . . . ?
C7 C8 C9 N2 -0.3(4) . . . . ?
C7 C8 C9 C10 -179.3(3) . . . . ?
C11 N3 C10 C9 101.6(3) . . . . ?
Cu1 N3 C10 C9 -22.1(3) . . . . ?
N2 C9 C10 N3 23.5(3) . . . . ?
C8 C9 C10 N3 -157.4(3) . . . . ?
C10 N3 C11 C12 -60.4(3) . . . . ?
Cu1 N3 C11 C12 62.8(3) . . . . ?
C10 N3 C11 C15 61.4(3) . . . . ?
Cu1 N3 C11 C15 -175.37(18) . . . . ?
N3 C11 C12 C13 153.7(2) . . . . ?
C15 C11 C12 C13 28.1(3) . . . . ?
C11 C12 C13 C14 -39.8(3) . . . . ?
C12 C13 C14 C15 36.8(3) . . . . ?
C16 N4 C15 C14 -44.7(3) . . . . ?
Cu3 N4 C15 C14 -175.83(19) . . . . ?
C16 N4 C15 C11 73.9(3) . . . . ?
Cu3 N4 C15 C11 -57.2(3) . . . . ?
C13 C14 C15 N4 101.9(3) . . . . ?
C13 C14 C15 C11 -19.5(3) . . . . ?
N3 C11 C15 N4 104.8(3) . . . . ?
C12 C11 C15 N4 -129.9(2) . . . . ?
N3 C11 C15 C14 -130.7(2) . . . . ?
C12 C11 C15 C14 -5.4(3) . . . . ?
C15 N4 C16 C17 -165.6(2) . . . . ?
Cu3 N4 C16 C17 -28.5(3) . . . . ?
C21 N5 C17 C18 -1.2(5) . . . . ?
Cu3 N5 C17 C18 166.1(3) . . . . ?
C21 N5 C17 C16 177.5(3) . . . . ?
Cu3 N5 C17 C16 -15.2(4) . . . . ?
N4 C16 C17 N5 29.2(4) . . . . ?
N4 C16 C17 C18 -152.2(3) . . . . ?
N5 C17 C18 C19 0.7(5) . . . . ?
C16 C17 C18 C19 -177.8(3) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C18 C19 C20 C21 -1.5(6) . . . . ?
C17 N5 C21 C20 0.3(5) . . . . ?
Cu3 N5 C21 C20 -167.0(3) . . . . ?
C17 N5 C21 C22 -178.6(3) . . . . ?
Cu3 N5 C21 C22 14.2(4) . . . . ?
C19 C20 C21 N5 1.1(5) . . . . ?
C19 C20 C21 C22 179.7(3) . . . . ?
C23 N6 C22 C21 170.9(2) . . . . ?
Cu3 N6 C22 C21 29.6(3) . . . . ?
N5 C21 C22 N6 -29.1(4) . . . . ?
C20 C21 C22 N6 152.1(3) . . . . ?
C22 N6 C23 C24X 50.6(4) . . . . ?
Cu3 N6 C23 C24X -174.5(2) . . . . ?
C22 N6 C23 C24 50.6(4) . . . . ?
Cu3 N6 C23 C24 -174.5(2) . . . . ?
C22 N6 C23 C27X -70.7(3) . . . . ?
Cu3 N6 C23 C27X 64.3(3) . . . . ?
C22 N6 C23 C27 -70.7(3) . . . . ?
Cu3 N6 C23 C27 64.3(3) . . . . ?
N6 C23 C24 C25 -159.6(4) . . . . ?
C27 C23 C24 C25 -34.2(4) . . . . ?
C23 C24 C25 C26 37.9(6) . . . . ?
C24 C25 C26 C27 -28.1(8) . . . . ?
C28 N7 C27 C26 50.3(5) . . . . ?
Cu2 N7 C27 C26 -75.1(5) . . . . ?
C28 N7 C27 C23 -65.6(3) . . . . ?
Cu2 N7 C27 C23 169.03(18) . . . . ?
C25 C26 C27 N7 -115.1(6) . . . . ?
C25 C26 C27 C23 6.8(8) . . . . ?
N6 C23 C27 N7 -96.3(3) . . . . ?
C24 C23 C27 N7 137.0(3) . . . . ?
N6 C23 C27 C26 143.1(5) . . . . ?
C24 C23 C27 C26 16.4(5) . . . . ?
N6 C23 C24X C25X -112.2(5) . . . . ?
C27X C23 C24X C25X 13.2(5) . . . . ?
C23 C24X C25X C26X -28.8(10) . . . . ?
C24X C25X C26X C27X 31.4(13) . . . . ?
C28 N7 C27X C26X 61.9(8) . . . . ?
Cu2 N7 C27X C26X -63.5(7) . . . . ?
C28 N7 C27X C23 -65.6(3) . . . . ?
Cu2 N7 C27X C23 169.03(18) . . . . ?
C25X C26X C27X N7 -151.4(8) . . . . ?
C25X C26X C27X C23 -21.7(12) . . . . ?
N6 C23 C27X N7 -96.3(3) . . . . ?
C24X C23 C27X N7 137.0(3) . . . . ?
N6 C23 C27X C26X 132.2(8) . . . . ?
C24X C23 C27X C26X 5.5(8) . . . . ?
C27X N7 C28 C29 -113.5(3) . . . . ?
C27 N7 C28 C29 -113.5(3) . . . . ?
Cu2 N7 C28 C29 13.0(3) . . . . ?
C33 N8 C29 C30 -0.2(4) . . . . ?
Cu2 N8 C29 C30 178.5(2) . . . . ?
C33 N8 C29 C28 -179.2(3) . . . . ?
Cu2 N8 C29 C28 -0.5(3) . . . . ?
N7 C28 C29 N8 -8.7(4) . . . . ?
N7 C28 C29 C30 172.3(3) . . . . ?
N8 C29 C30 C31 0.1(5) . . . . ?
C28 C29 C30 C31 179.1(3) . . . . ?
C29 C30 C31 C32 0.2(5) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C29 N8 C33 C32 -0.1(4) . . . . ?
Cu2 N8 C33 C32 -178.8(2) . . . . ?
C29 N8 C33 C34 176.4(3) . . . . ?
Cu2 N8 C33 C34 -2.3(3) . . . . ?
C31 C32 C33 N8 0.5(5) . . . . ?
C31 C32 C33 C34 -175.7(3) . . . . ?
C35 N9 C34 C33 105.3(3) . . . . ?
Cu2 N9 C34 C33 -22.8(3) . . . . ?
N8 C33 C34 N9 17.2(4) . . . . ?
C32 C33 C34 N9 -166.5(3) . . . . ?
C34 N9 C35 C36 -51.3(3) . . . . ?
Cu2 N9 C35 C36 74.4(3) . . . . ?
C34 N9 C35 C3 69.8(3) . . . 2_556 ?
Cu2 N9 C35 C3 -164.52(18) . . . 2_556 ?
N9 C35 C36 C1 149.6(3) . . . 2_556 ?
C3 C35 C36 C1 25.2(3) 2_556 . . 2_556 ?
O4S S1S O1S Cu1 -164.52(15) . . . . ?
O3S S1S O1S Cu1 -39.8(2) . . . . ?
O2S S1S O1S Cu1 79.66(18) . . . . ?
O4S S1S O2S Cu2 159.99(16) . . . . ?
O3S S1S O2S Cu2 35.9(2) . . . . ?
O1S S1S O2S Cu2 -83.71(18) . . . . ?
O4S S1S O3S Cu3 13.3(4) . . . . ?
O1S S1S O3S Cu3 -108.2(3) . . . . ?
O2S S1S O3S Cu3 133.8(3) . . . . ?
O6S S2S O5S Cu3 -45.3(2) . . . . ?
O8S S2S O5S Cu3 -165.49(16) . . . . ?
O7S S2S O5S Cu3 75.98(16) . . . . ?
O18W O19W O20W O21W 42.2 . . . . ?
O19W O20W O21W O22W 162.6 . . . . ?
O19W O20W O21W O23W -146.1 . . . . ?
O20W O21W O22W O23W 108.8 . . . . ?
O21W O22W O23W O23W -101.1(12) . . . 2_757 ?
O20W O21W O23W O22W -97.9 . . . . ?
O22W O21W O23W O23W 116.4(18) . . . 2_757 ?
O20W O21W O23W O23W 18.4(18) . . . 2_757 ?

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
N1 H1 O2W 1.00 1.92 2.921(3) 174.0 .
N3 H3 O5S 1.00 2.09 3.026(3) 155.7 .
N4 H4 O6S 1.00 2.27 2.911(3) 120.8 2_667
N4 H4 O3W 1.00 2.40 3.197(4) 136.3 .
N6 H6 O7S 1.00 1.87 2.836(3) 160.1 2_667
N7 H7B O5S 1.00 2.11 3.033(3) 153.5 .
N7 H7B O5S 1.00 2.11 3.033(3) 153.5 .
N9 H9 O2W 1.00 1.96 2.923(3) 161.4 .
C1 H1A O18W 0.99 2.55 3.498(5) 160.8 2_656
C1 H1A O13X 0.99 2.47 3.225(12) 132.8 2_656
C1 H1B O12W 0.99 2.55 3.465(4) 154.0 2_656
C3 H3A O1S 1.00 2.51 3.135(4) 120.4 .
C4 H4A O9S 0.99 2.47 3.433(7) 163.3 .
C4 H4A O10X 0.99 2.55 3.370(7) 140.7 .
C7 H7 O5W 0.95 2.56 3.404(4) 148.3 2_666
C8 H8 O9S 0.95 2.59 3.520(7) 166.8 2_666
C8 H8 O9X 0.95 2.47 3.382(13) 161.0 2_666
C10 H10B O5W 0.99 2.55 3.328(4) 135.3 .
C11 H11 O3S 1.00 2.50 3.160(4) 123.3 .
C15 H15 O7S 1.00 2.49 3.364(4) 145.3 .
C16 H16B O11W 0.99 2.33 3.186(5) 143.8 .
C23 H23 O6S 1.00 2.62 3.409(4) 136.1 .
C26 H26B O13W 0.99 2.49 3.382(10) 149.9 1_455
C28 H28A O8S 0.99 2.42 3.345(4) 154.9 .
C28 H28B O3W 0.99 2.62 3.347(4) 129.9 2_667
C31 H31 O9X 0.95 2.56 3.359(11) 141.3 2_566
C32 H32 O17W 0.95 2.53 3.320(5) 140.2 2_556
C32 H32 O17X 0.95 2.45 3.339(5) 155.6 2_556
C34 H34B O10S 0.99 2.59 3.357(6) 134.6 .
C34 H34B O12S 0.99 2.43 3.397(5) 167.0 .
C34 H34B O10X 0.99 2.40 3.231(7) 141.2 .
C34 H34B O12X 0.99 2.53 3.465(9) 156.9 .
O1W H1WA O10S 0.84 1.93 2.737(5) 159.8 .
O1W H1WA O10X 0.84 1.77 2.605(6) 171.2 .
O1W H1WB O5W 0.84 1.82 2.644(3) 167.3 .
O2W H2WA O2S 0.84 2.24 3.033(3) 156.3 2_556
O2W H2WB O12S 0.84 1.87 2.688(4) 165.3 .
O2W H2WB O10X 0.84 2.02 2.617(7) 127.8 .
O3W H3WA O4W 0.84 2.02 2.841(4) 163.6 .
O3W H3WB O6S 0.84 2.45 2.989(4) 122.8 2_667
O4W H4WA O8W 0.84 2.08 2.813(4) 144.9 1_656
O4W H4WB O15W 0.84 1.91 2.745(4) 169.5 2_657
O5W H5WA O8S 0.84 1.92 2.752(4) 172.7 .
O5W H5WB O6W 0.84 1.87 2.690(4) 166.6 .
O6W H6WA O10S 0.84 2.33 2.991(6) 136.2 .
O6W H6WA O11X 0.84 1.60 2.436(8) 178.8 .
O6W H6WB O11S 0.84 1.98 2.792(6) 162.6 2_566
O6W H6WB O11X 0.84 2.09 2.863(8) 152.0 2_566
O7W H7WA O20W 0.84 1.85 2.47(6) 129.7 2_656
O7W H7WA O21W 0.84 2.03 2.87(5) 179.0 2_656
O7W H7WA O22W 0.84 2.28 3.07(5) 156.9 2_656
O7W H7WB O4S 0.84 2.14 2.944(4) 160.9 2_556
O8W H8WA O9S 0.84 2.00 2.790(5) 155.3 .
O8W H8WA O9X 0.84 1.79 2.618(9) 166.3 .
O8W H8WB O9W 0.84 1.88 2.720(4) 176.7 .
O9W H9WA O18W 0.84 2.00 2.74(4) 146.6 2_656
O9W H9WA O19W 0.84 2.31 2.83(3) 120.8 2_656
O9W H9WB O7S 0.84 1.92 2.752(4) 172.7 2_666
O10W H10C O4S 0.84 2.03 2.793(3) 151.0 .
O10W H10D O11W 0.84 2.00 2.837(5) 173.4 .
O11W H11A O12W 0.84 1.93 2.742(5) 161.6 .
O11W H11B O13X 0.84 2.18 2.868(11) 138.9 .
O12W H12C O4S 0.84 2.34 3.112(4) 152.2 .
O12W H12C O12S 0.84 2.57 3.136(5) 125.7 2_556
O12W H12D O17W 0.84 1.71 2.539(8) 167.4 .
O12W H12D O17X 0.84 2.21 2.994(7) 155.9 .
O13W H13C O14W 0.84 2.14 2.959(6) 166.2 .
O13W H13D O11W 0.84 1.87 2.706(5) 174.8 .
o13x h13e o20w 0.84 1.91 2.72(2) 162.8 .
O13X H13F O16W 0.84 2.15 2.858(12) 141.8 .
O14W H14C O10W 0.84 2.05 2.845(5) 156.8 2_657
O14W H14D O4W 0.84 2.02 2.807(5) 155.4 .
O15W H15A O16W 0.84 2.02 2.796(5) 152.4 .
O15W H15B O11S 0.84 2.06 2.770(5) 141.4 2_556
O15W H15B O12S 0.84 2.66 3.430(5) 153.5 2_556
O15W H15B O12X 0.84 1.96 2.729(8) 151.8 2_556
O16W H16C O13X 0.84 2.29 2.858(12) 125.6 .
O16W H16C O18W 0.84 1.79 2.592(6) 158.5 .
O16W H16D O8S 0.84 2.03 2.841(4) 162.9 1_545
O17W H17A O6W 0.84 2.46 3.132(7) 137.4 1_545
O17W H17B O16W 0.84 2.12 2.956(5) 171.8 .
O17X H17A O6W 0.84 2.46 3.095(6) 132.9 1_545
O17X H17B O16W 0.84 2.12 2.765(5) 133.3 .

_refine_diff_density_max         0.933
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_3'_cul28nsyntab
_database_code_depnum_ccdc_archive 'CCDC 2168651'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
################################################################

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Cu4 (C72 H102 N18) 2(C H4 O)], 8(N O3), 2(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C76 H122 Cu4 N26 O30'
_chemical_formula_weight         2134.15

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

_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                   11.371(2)
_cell_length_b                   24.469(4)
_cell_length_c                   16.157(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.98(2)
_cell_angle_gamma                90
_cell_volume                     4494.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17866
_cell_measurement_theta_min      1.66
_cell_measurement_theta_max      28.56

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.030
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Technologies Xcalibur, Ruby'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            53792
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.510
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8533
_reflns_number_gt                6650
_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       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²+10.1961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8533
_refine_ls_number_parameters     620
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1711
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.64789(5) 0.39620(2) 0.23251(3) 0.02741(16) Uani 1 1 d . . . . .
Cu2 Cu 0.69876(5) 0.39737(2) 0.66726(3) 0.02448(15) Uani 1 1 d . . . . .
N1 N 0.6135(3) 0.38597(15) 0.1092(2) 0.0326(8) Uani 1 1 d . . . . .
H1 H 0.6264 0.4217 0.0806 0.039 Uiso 1 1 calc R U . . .
N2 N 0.7871(3) 0.35517(14) 0.2049(2) 0.0290(8) Uani 1 1 d . . . . .
N3 N 0.7125(3) 0.38642(14) 0.3516(2) 0.0257(7) Uani 1 1 d . . . . .
H3 H 0.7082 0.4232 0.3785 0.031 Uiso 1 1 calc R U . . .
N4 N 0.6271(3) 0.39500(12) 0.54827(19) 0.0226(7) Uani 1 1 d . . . . .
H4 H 0.6449 0.4306 0.5207 0.027 Uiso 1 1 calc R U . . .
N5 N 0.5495(3) 0.36585(13) 0.6950(2) 0.0248(7) Uani 1 1 d . . . . .
N6 N 0.7371(3) 0.37959(15) 0.7898(2) 0.0297(8) Uani 1 1 d . . . . .
H6 H 0.7364 0.4143 0.8225 0.036 Uiso 1 1 calc R U . . .
N7 N 0.8738(3) 0.39772(13) 0.6492(2) 0.0249(7) Uani 1 1 d . . . . .
H7 H 0.8964 0.3630 0.6210 0.030 Uiso 1 1 calc R U . . .
N8 N 0.7407(3) 0.49294(13) 0.6550(2) 0.0254(7) Uani 1 1 d . . . . .
N9 N 0.5251(3) 0.58416(14) 0.7550(2) 0.0283(8) Uani 1 1 d . . . . .
H9 H 0.5627 0.6166 0.7285 0.034 Uiso 1 1 calc R U . . .
C1 C 0.2900(5) 0.3867(2) 0.0513(3) 0.0435(12) Uani 1 1 d . . . . .
H1A H 0.2454 0.3519 0.0483 0.052 Uiso 1 1 calc R U . . .
H1B H 0.2504 0.4138 0.0148 0.052 Uiso 1 1 calc R U . . .
C2 C 0.4179(5) 0.3777(2) 0.0244(3) 0.0413(12) Uani 1 1 d . . . . .
H2A H 0.4254 0.3435 -0.0080 0.050 Uiso 1 1 calc R U . . .
H2B H 0.4460 0.4087 -0.0093 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4866(4) 0.37380(18) 0.1069(3) 0.0331(10) Uani 1 1 d . . . . .
H3A H 0.4728 0.3372 0.1324 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6930(4) 0.34460(19) 0.0728(3) 0.0366(11) Uani 1 1 d . . . . .
H4A H 0.7177 0.3569 0.0174 0.044 Uiso 1 1 calc R U . . .
H4B H 0.6504 0.3095 0.0661 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8004(4) 0.33620(17) 0.1280(3) 0.0319(10) Uani 1 1 d . . . . .
C6 C 0.9029(4) 0.30997(18) 0.1068(3) 0.0371(11) Uani 1 1 d . . . . .
H6A H 0.9127 0.2965 0.0523 0.045 Uiso 1 1 calc R U . . .
C7 C 0.9910(4) 0.30358(18) 0.1658(3) 0.0382(11) Uani 1 1 d . . . . .
H7A H 1.0625 0.2861 0.1518 0.046 Uiso 1 1 calc R U . . .
C8 C 0.9750(4) 0.32270(18) 0.2455(3) 0.0344(10) Uani 1 1 d . . . . .
H8 H 1.0346 0.3183 0.2869 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8705(4) 0.34829(17) 0.2633(3) 0.0305(9) Uani 1 1 d . . . . .
C10 C 0.8399(4) 0.3727(2) 0.3464(3) 0.0340(10) Uani 1 1 d . . . . .
H10A H 0.8610 0.3464 0.3908 0.041 Uiso 1 1 calc R U . . .
H10B H 0.8870 0.4063 0.3556 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6445(4) 0.34803(16) 0.4053(2) 0.0269(9) Uani 1 1 d . . . . .
H11 H 0.5592 0.3576 0.4001 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6590(5) 0.28734(17) 0.3815(3) 0.0374(11) Uani 1 1 d . . . . .
H12A H 0.5843 0.2728 0.3581 0.045 Uiso 1 1 calc R U . . .
H12B H 0.7208 0.2833 0.3395 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6933(5) 0.25665(18) 0.4600(3) 0.0378(11) Uani 1 1 d . . . . .
H13A H 0.7794 0.2505 0.4628 0.045 Uiso 1 1 calc R U . . .
H13B H 0.6529 0.2209 0.4621 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6545(4) 0.29327(16) 0.5307(3) 0.0312(10) Uani 1 1 d . . . . .
H14A H 0.7000 0.2855 0.5821 0.037 Uiso 1 1 calc R U . . .
H14B H 0.5696 0.2887 0.5415 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6809(4) 0.35037(15) 0.4983(2) 0.0248(9) Uani 1 1 d . . . . .
H15 H 0.7681 0.3554 0.5012 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4966(4) 0.39074(16) 0.5566(2) 0.0273(9) Uani 1 1 d . . . . .
H16A H 0.4635 0.3695 0.5096 0.033 Uiso 1 1 calc R U . . .
H16B H 0.4616 0.4278 0.5547 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4650(4) 0.36342(15) 0.6366(2) 0.0260(9) Uani 1 1 d . . . . .
C18 C 0.3588(4) 0.33778(16) 0.6520(3) 0.0312(10) Uani 1 1 d . . . . .
H18 H 0.2983 0.3361 0.6107 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3436(4) 0.31451(17) 0.7297(3) 0.0333(10) Uani 1 1 d . . . . .
H19 H 0.2709 0.2975 0.7425 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4337(4) 0.31588(17) 0.7889(3) 0.0320(10) Uani 1 1 d . . . . .
H20 H 0.4239 0.2994 0.8416 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5382(4) 0.34175(17) 0.7697(2) 0.0295(9) Uani 1 1 d . . . . .
C22 C 0.6464(4) 0.34187(19) 0.8231(3) 0.0348(10) Uani 1 1 d . . . . .
H22A H 0.6789 0.3044 0.8263 0.042 Uiso 1 1 calc R U . . .
H22B H 0.6260 0.3534 0.8798 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8588(4) 0.35890(17) 0.7871(3) 0.0312(10) Uani 1 1 d . . . . .
H23 H 0.8575 0.3225 0.7590 0.037 Uiso 1 1 calc R U . . .
C24 C 0.9334(4) 0.3540(2) 0.8658(3) 0.0407(11) Uani 1 1 d . . . . .
H24A H 0.9276 0.3167 0.8894 0.049 Uiso 1 1 calc R U . . .
H24B H 0.9077 0.3807 0.9078 0.049 Uiso 1 1 calc R U . . .
C25 C 1.0600(5) 0.3661(3) 0.8388(3) 0.0494(13) Uani 1 1 d . . . . .
H25A H 1.1112 0.3339 0.8491 0.059 Uiso 1 1 calc R U . . .
H25B H 1.0926 0.3976 0.8700 0.059 Uiso 1 1 calc R U . . .
C26 C 1.0532(4) 0.3792(2) 0.7452(3) 0.0390(11) Uani 1 1 d . . . . .
H26A H 1.1096 0.4083 0.7305 0.047 Uiso 1 1 calc R U . . .
H26B H 1.0691 0.3463 0.7115 0.047 Uiso 1 1 calc R U . . .
C27 C 0.9268(4) 0.39838(17) 0.7335(3) 0.0287(9) Uani 1 1 d . . . . .
H27 H 0.9193 0.4360 0.7569 0.034 Uiso 1 1 calc R U . . .
C28 C 0.9111(4) 0.44415(16) 0.5984(3) 0.0268(9) Uani 1 1 d . . . . .
H28A H 0.8985 0.4350 0.5392 0.032 Uiso 1 1 calc R U . . .
H28B H 0.9964 0.4504 0.6076 0.032 Uiso 1 1 calc R U . . .
C29 C 0.8449(4) 0.49633(16) 0.6180(2) 0.0269(9) Uani 1 1 d . . . . .
C30 C 0.8928(4) 0.54536(17) 0.5912(3) 0.0322(10) Uani 1 1 d . . . . .
H30 H 0.9682 0.5464 0.5668 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8280(4) 0.59245(17) 0.6008(3) 0.0366(11) Uani 1 1 d . . . . .
H31 H 0.8577 0.6265 0.5822 0.044 Uiso 1 1 calc R U . . .
C32 C 0.7204(4) 0.58977(18) 0.6375(3) 0.0345(10) Uani 1 1 d . . . . .
H32 H 0.6744 0.6219 0.6438 0.041 Uiso 1 1 calc R U . . .
C33 C 0.6794(4) 0.53983(16) 0.6652(2) 0.0272(9) Uani 1 1 d . . . . .
C34 C 0.5609(4) 0.53556(16) 0.7047(3) 0.0294(9) Uani 1 1 d . . . . .
H34A H 0.5008 0.5296 0.6605 0.035 Uiso 1 1 calc R U . . .
H34B H 0.5608 0.5029 0.7409 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5726(4) 0.58228(18) 0.8415(3) 0.0322(10) Uani 1 1 d . . . . .
H35 H 0.5519 0.5459 0.8654 0.039 Uiso 1 1 calc R U . . .
C36 C 0.7034(4) 0.5918(2) 0.8571(3) 0.0396(11) Uani 1 1 d . . . . .
H36A H 0.7346 0.6193 0.8182 0.048 Uiso 1 1 calc R U . . .
H36B H 0.7484 0.5574 0.8513 0.048 Uiso 1 1 calc R U . . .
O1M O 0.7233(3) 0.48113(12) 0.2221(2) 0.0391(8) Uani 1 1 d . . . . .
H1M H 0.7853 0.4785 0.1948 0.059 Uiso 1 1 calc R U . . .
C1M C 0.6690(5) 0.5327(2) 0.2054(3) 0.0456(12) Uani 1 1 d . . . . .
H1MA H 0.6436 0.5492 0.2574 0.068 Uiso 1 1 calc R U . . .
H1MB H 0.6006 0.5274 0.1685 0.068 Uiso 1 1 calc R U . . .
H1MC H 0.7255 0.5570 0.1787 0.068 Uiso 1 1 calc R U . . .
O1N O 0.6412(5) 0.48597(17) 0.0139(3) 0.0703(13) Uani 1 1 d . . . . .
O2N O 0.7863(5) 0.4592(2) -0.0586(3) 0.0815(14) Uani 1 1 d . . . . .
O3N O 0.6111(5) 0.45593(18) -0.1092(3) 0.0709(12) Uani 1 1 d . . . . .
N1N N 0.6807(5) 0.46595(17) -0.0521(3) 0.0496(12) Uani 1 1 d . . . . .
O4N O 0.8371(3) 0.48541(13) 0.4188(2) 0.0385(8) Uani 1 1 d . . . . .
O5N O 0.6495(3) 0.49357(12) 0.44062(18) 0.0325(7) Uani 1 1 d . . . . .
O6N O 0.7545(3) 0.56471(12) 0.4117(2) 0.0399(8) Uani 1 1 d . . . . .
N2N N 0.7467(3) 0.51550(14) 0.4238(2) 0.0291(8) Uani 1 1 d . . . . .
O7N O 0.9615(3) 0.32427(15) 0.5235(2) 0.0518(10) Uani 1 1 d . . . . .
O8N O 1.0359(5) 0.2627(2) 0.4484(3) 0.0828(15) Uani 1 1 d . . . . .
O9N O 1.1222(4) 0.28642(18) 0.5619(3) 0.0824(15) Uani 1 1 d . . . . .
N3N N 1.0375(4) 0.29055(15) 0.5129(3) 0.0398(9) Uani 1 1 d . . . . .
O10N O 0.5799(3) 0.69918(13) 0.7236(2) 0.0416(8) Uani 1 1 d . . . . .
O11N O 0.7614(4) 0.71811(18) 0.7121(4) 0.0835(16) Uani 1 1 d . . . . .
O12N O 0.6759(5) 0.7348(2) 0.8269(3) 0.0930(18) Uani 1 1 d . . . . .
N4N N 0.6720(5) 0.71758(17) 0.7553(3) 0.0522(12) Uani 1 1 d . . . . .
O2M O 0.8803(5) 0.4736(3) 0.1042(3) 0.104(2) Uani 1 1 d . . . . .
H2M H 0.8582 0.4740 0.0544 0.156 Uiso 1 1 calc R U . . .
C2M C 0.9956(6) 0.4571(3) 0.1095(6) 0.091(3) Uani 1 1 d . . . . .
H2MA H 1.0447 0.4824 0.0781 0.137 Uiso 1 1 calc R U . . .
H2MB H 1.0028 0.4202 0.0865 0.137 Uiso 1 1 calc R U . . .
H2MC H 1.0217 0.4568 0.1676 0.137 Uiso 1 1 calc R U . . .
O1W O 0.6592(4) 0.72068(17) 0.5421(2) 0.0577(10) Uani 1 1 d DG . . . .
H1WA H 0.6587 0.7155 0.5935 0.086 Uiso 1 1 d DG U . . .
H1WB H 0.7285 0.7163 0.5260 0.086 Uiso 1 1 d DG 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
Cu1 N2 1.933(4) . ?
Cu1 N9 2.039(4) 3_666 ?
Cu1 N1 2.040(3) . ?
Cu1 N3 2.062(3) . ?
Cu1 O1M 2.256(3) . ?
Cu2 N5 1.925(3) . ?
Cu2 N7 2.017(4) . ?
Cu2 N6 2.066(3) . ?
Cu2 N4 2.076(3) . ?
Cu2 N8 2.396(3) . ?
N1 C3 1.473(6) . ?
N1 C4 1.485(6) . ?
N1 H1 1.0000 . ?
N2 C9 1.336(6) . ?
N2 C5 1.338(5) . ?
N3 C10 1.490(6) . ?
N3 C11 1.502(5) . ?
N3 H3 1.0000 . ?
N4 C15 1.495(5) . ?
N4 C16 1.496(5) . ?
N4 H4 1.0000 . ?
N5 C17 1.336(5) . ?
N5 C21 1.351(5) . ?
N6 C23 1.475(6) . ?
N6 C22 1.492(5) . ?
N6 H6 1.0000 . ?
N7 C28 1.468(5) . ?
N7 C27 1.480(5) . ?
N7 H7 1.0000 . ?
N8 C29 1.339(6) . ?
N8 C33 1.354(5) . ?
N9 C35 1.491(5) . ?
N9 C34 1.500(5) . ?
N9 Cu1 2.039(4) 3_666 ?
N9 H9 1.0000 . ?
C1 C2 1.542(7) . ?
C1 C36 1.571(6) 3_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.537(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C35 1.524(6) 3_666 ?
C3 H3A 1.0000 . ?
C4 C5 1.514(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.378(6) . ?
C6 C7 1.380(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.385(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.378(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.517(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.543(5) . ?
C11 C15 1.553(6) . ?
C11 H11 1.0000 . ?
C12 C13 1.519(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C17 1.504(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.387(6) . ?
C18 C19 1.393(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.490(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C27 1.518(6) . ?
C23 C24 1.521(6) . ?
C23 H23 1.0000 . ?
C24 C25 1.541(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.546(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C28 C29 1.518(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.390(6) . ?
C30 C31 1.378(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.370(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.505(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.523(7) . ?
C35 C3 1.524(6) 3_666 ?
C35 H35 1.0000 . ?
C36 C1 1.571(6) 3_666 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O1M C1M 1.429(6) . ?
O1M H1M 0.8400 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O1N N1N 1.263(6) . ?
O2N N1N 1.218(6) . ?
O3N N1N 1.231(6) . ?
O4N N2N 1.268(5) . ?
O5N N2N 1.263(5) . ?
O6N N2N 1.224(4) . ?
O7N N3N 1.210(5) . ?
O8N N3N 1.245(6) . ?
O9N N3N 1.241(6) . ?
O10N N4N 1.242(6) . ?
O11N N4N 1.242(6) . ?
O12N N4N 1.232(6) . ?
O2M C2M 1.373(8) . ?
O2M H2M 0.8400 . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
O1W H1WA 0.8404 . ?
O1W H1WB 0.8402 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N9 160.19(15) . 3_666 ?
N2 Cu1 N1 81.67(15) . . ?
N9 Cu1 N1 87.52(14) 3_666 . ?
N2 Cu1 N3 82.79(14) . . ?
N9 Cu1 N3 105.30(14) 3_666 . ?
N1 Cu1 N3 163.10(14) . . ?
N2 Cu1 O1M 98.47(14) . . ?
N9 Cu1 O1M 99.16(13) 3_666 . ?
N1 Cu1 O1M 96.14(14) . . ?
N3 Cu1 O1M 92.67(13) . . ?
N5 Cu2 N7 155.79(13) . . ?
N5 Cu2 N6 82.23(14) . . ?
N7 Cu2 N6 86.95(14) . . ?
N5 Cu2 N4 82.59(14) . . ?
N7 Cu2 N4 103.81(13) . . ?
N6 Cu2 N4 162.65(14) . . ?
N5 Cu2 N8 126.03(13) . . ?
N7 Cu2 N8 77.62(13) . . ?
N6 Cu2 N8 104.22(13) . . ?
N4 Cu2 N8 91.51(12) . . ?
C3 N1 C4 117.0(4) . . ?
C3 N1 Cu1 102.7(2) . . ?
C4 N1 Cu1 111.3(3) . . ?
C3 N1 H1 108.5 . . ?
C4 N1 H1 108.5 . . ?
Cu1 N1 H1 108.5 . . ?
C9 N2 C5 121.4(4) . . ?
C9 N2 Cu1 118.5(3) . . ?
C5 N2 Cu1 120.0(3) . . ?
C10 N3 C11 113.7(3) . . ?
C10 N3 Cu1 107.8(2) . . ?
C11 N3 Cu1 115.6(3) . . ?
C10 N3 H3 106.3 . . ?
C11 N3 H3 106.3 . . ?
Cu1 N3 H3 106.3 . . ?
C15 N4 C16 114.4(3) . . ?
C15 N4 Cu2 111.3(2) . . ?
C16 N4 Cu2 107.0(2) . . ?
C15 N4 H4 108.0 . . ?
C16 N4 H4 108.0 . . ?
Cu2 N4 H4 108.0 . . ?
C17 N5 C21 122.3(4) . . ?
C17 N5 Cu2 118.6(3) . . ?
C21 N5 Cu2 118.7(3) . . ?
C23 N6 C22 117.0(3) . . ?
C23 N6 Cu2 103.1(2) . . ?
C22 N6 Cu2 109.9(3) . . ?
C23 N6 H6 108.9 . . ?
C22 N6 H6 108.9 . . ?
Cu2 N6 H6 108.9 . . ?
C28 N7 C27 112.9(3) . . ?
C28 N7 Cu2 112.3(3) . . ?
C27 N7 Cu2 104.7(2) . . ?
C28 N7 H7 108.9 . . ?
C27 N7 H7 108.9 . . ?
Cu2 N7 H7 108.9 . . ?
C29 N8 C33 117.6(3) . . ?
C29 N8 Cu2 106.0(2) . . ?
C33 N8 Cu2 135.5(3) . . ?
C35 N9 C34 112.7(3) . . ?
C35 N9 Cu1 104.4(2) . 3_666 ?
C34 N9 Cu1 120.8(3) . 3_666 ?
C35 N9 H9 106.0 . . ?
C34 N9 H9 106.0 . . ?
Cu1 N9 H9 106.0 3_666 . ?
C2 C1 C36 106.5(4) . 3_666 ?
C2 C1 H1A 110.4 . . ?
C36 C1 H1A 110.4 3_666 . ?
C2 C1 H1B 110.4 . . ?
C36 C1 H1B 110.4 3_666 . ?
H1A C1 H1B 108.6 . . ?
C3 C2 C1 103.4(4) . . ?
C3 C2 H2A 111.1 . . ?
C1 C2 H2A 111.1 . . ?
C3 C2 H2B 111.1 . . ?
C1 C2 H2B 111.1 . . ?
H2A C2 H2B 109.0 . . ?
N1 C3 C35 106.6(3) . 3_666 ?
N1 C3 C2 119.5(4) . . ?
C35 C3 C2 102.0(4) 3_666 . ?
N1 C3 H3A 109.4 . . ?
C35 C3 H3A 109.4 3_666 . ?
C2 C3 H3A 109.4 . . ?
N1 C4 C5 110.5(3) . . ?
N1 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N2 C5 C6 120.1(4) . . ?
N2 C5 C4 113.4(4) . . ?
C6 C5 C4 126.5(4) . . ?
C5 C6 C7 119.2(4) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 118.3(4) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
N2 C9 C8 121.0(4) . . ?
N2 C9 C10 113.9(4) . . ?
C8 C9 C10 125.1(4) . . ?
N3 C10 C9 112.1(4) . . ?
N3 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N3 C11 C12 113.5(3) . . ?
N3 C11 C15 113.8(3) . . ?
C12 C11 C15 104.4(3) . . ?
N3 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
C15 C11 H11 108.3 . . ?
C13 C12 C11 107.1(3) . . ?
C13 C12 H12A 110.3 . . ?
C11 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
C12 C13 C14 105.2(3) . . ?
C12 C13 H13A 110.7 . . ?
C14 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
C14 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C13 C14 C15 102.7(3) . . ?
C13 C14 H14A 111.2 . . ?
C15 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
C15 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
N4 C15 C14 113.6(3) . . ?
N4 C15 C11 116.4(3) . . ?
C14 C15 C11 104.3(3) . . ?
N4 C15 H15 107.4 . . ?
C14 C15 H15 107.4 . . ?
C11 C15 H15 107.4 . . ?
N4 C16 C17 111.1(3) . . ?
N4 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N4 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N5 C17 C18 120.8(4) . . ?
N5 C17 C16 114.1(4) . . ?
C18 C17 C16 125.2(4) . . ?
C17 C18 C19 117.9(4) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
N5 C21 C20 119.6(4) . . ?
N5 C21 C22 115.2(4) . . ?
C20 C21 C22 125.0(4) . . ?
C21 C22 N6 111.2(3) . . ?
C21 C22 H22A 109.4 . . ?
N6 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
N6 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N6 C23 C27 106.6(3) . . ?
N6 C23 C24 120.8(4) . . ?
C27 C23 C24 104.3(4) . . ?
N6 C23 H23 108.2 . . ?
C27 C23 H23 108.2 . . ?
C24 C23 H23 108.2 . . ?
C23 C24 C25 104.9(4) . . ?
C23 C24 H24A 110.8 . . ?
C25 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
C25 C24 H24B 110.8 . . ?
H24A C24 H24B 108.8 . . ?
C24 C25 C26 106.6(4) . . ?
C24 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
C24 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C27 C26 C25 102.6(4) . . ?
C27 C26 H26A 111.3 . . ?
C25 C26 H26A 111.3 . . ?
C27 C26 H26B 111.3 . . ?
C25 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
N7 C27 C23 108.4(3) . . ?
N7 C27 C26 118.7(4) . . ?
C23 C27 C26 102.8(3) . . ?
N7 C27 H27 108.8 . . ?
C23 C27 H27 108.8 . . ?
C26 C27 H27 108.8 . . ?
N7 C28 C29 112.6(3) . . ?
N7 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
N7 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
N8 C29 C30 123.2(4) . . ?
N8 C29 C28 119.1(3) . . ?
C30 C29 C28 117.5(4) . . ?
C31 C30 C29 118.2(4) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C32 C31 C30 119.5(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 119.3(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
N8 C33 C32 122.1(4) . . ?
N8 C33 C34 117.4(4) . . ?
C32 C33 C34 120.5(4) . . ?
N9 C34 C33 115.3(3) . . ?
N9 C34 H34A 108.4 . . ?
C33 C34 H34A 108.4 . . ?
N9 C34 H34B 108.4 . . ?
C33 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
N9 C35 C36 119.2(4) . . ?
N9 C35 C3 109.6(3) . 3_666 ?
C36 C35 C3 103.9(4) . 3_666 ?
N9 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C3 C35 H35 107.9 3_666 . ?
C35 C36 C1 103.8(4) . 3_666 ?
C35 C36 H36A 111.0 . . ?
C1 C36 H36A 111.0 3_666 . ?
C35 C36 H36B 111.0 . . ?
C1 C36 H36B 111.0 3_666 . ?
H36A C36 H36B 109.0 . . ?
C1M O1M Cu1 131.6(3) . . ?
C1M O1M H1M 109.5 . . ?
Cu1 O1M H1M 106.9 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
O2N N1N O3N 122.1(5) . . ?
O2N N1N O1N 119.4(6) . . ?
O3N N1N O1N 118.5(6) . . ?
O6N N2N O5N 121.3(4) . . ?
O6N N2N O4N 120.0(4) . . ?
O5N N2N O4N 118.7(3) . . ?
O7N N3N O9N 121.0(4) . . ?
O7N N3N O8N 119.4(4) . . ?
O9N N3N O8N 119.3(5) . . ?
O12N N4N O10N 121.8(5) . . ?
O12N N4N O11N 120.5(6) . . ?
O10N N4N O11N 117.7(5) . . ?
C2M O2M H2M 109.5 . . ?
O2M C2M H2MA 109.5 . . ?
O2M C2M H2MB 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
O2M C2M H2MC 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
H1WA O1W H1WB 108.0 . . ?

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
C36 C1 C2 C3 19.8(5) 3_666 . . . ?
C4 N1 C3 C35 171.9(3) . . . 3_666 ?
Cu1 N1 C3 C35 49.7(4) . . . 3_666 ?
C4 N1 C3 C2 -73.4(5) . . . . ?
Cu1 N1 C3 C2 164.4(3) . . . . ?
C1 C2 C3 N1 -156.9(4) . . . . ?
C1 C2 C3 C35 -39.8(5) . . . 3_666 ?
C3 N1 C4 C5 -136.8(4) . . . . ?
Cu1 N1 C4 C5 -19.1(4) . . . . ?
C9 N2 C5 C6 -1.5(6) . . . . ?
Cu1 N2 C5 C6 175.9(3) . . . . ?
C9 N2 C5 C4 176.0(4) . . . . ?
Cu1 N2 C5 C4 -6.7(5) . . . . ?
N1 C4 C5 N2 17.0(5) . . . . ?
N1 C4 C5 C6 -165.8(4) . . . . ?
N2 C5 C6 C7 0.0(7) . . . . ?
C4 C5 C6 C7 -177.1(4) . . . . ?
C5 C6 C7 C8 1.0(7) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
C5 N2 C9 C8 1.9(6) . . . . ?
Cu1 N2 C9 C8 -175.5(3) . . . . ?
C5 N2 C9 C10 179.8(4) . . . . ?
Cu1 N2 C9 C10 2.4(5) . . . . ?
C7 C8 C9 N2 -0.8(6) . . . . ?
C7 C8 C9 C10 -178.4(4) . . . . ?
C11 N3 C10 C9 106.6(4) . . . . ?
Cu1 N3 C10 C9 -23.0(4) . . . . ?
N2 C9 C10 N3 14.7(5) . . . . ?
C8 C9 C10 N3 -167.5(4) . . . . ?
C10 N3 C11 C12 -53.5(5) . . . . ?
Cu1 N3 C11 C12 72.0(4) . . . . ?
C10 N3 C11 C15 65.8(4) . . . . ?
Cu1 N3 C11 C15 -168.7(3) . . . . ?
N3 C11 C12 C13 128.5(4) . . . . ?
C15 C11 C12 C13 4.0(5) . . . . ?
C11 C12 C13 C14 20.6(5) . . . . ?
C12 C13 C14 C15 -37.3(5) . . . . ?
C16 N4 C15 C14 -56.4(4) . . . . ?
Cu2 N4 C15 C14 65.0(4) . . . . ?
C16 N4 C15 C11 64.8(4) . . . . ?
Cu2 N4 C15 C11 -173.8(3) . . . . ?
C13 C14 C15 N4 167.5(4) . . . . ?
C13 C14 C15 C11 39.8(4) . . . . ?
N3 C11 C15 N4 82.6(4) . . . . ?
C12 C11 C15 N4 -153.0(4) . . . . ?
N3 C11 C15 C14 -151.4(3) . . . . ?
C12 C11 C15 C14 -27.0(5) . . . . ?
C15 N4 C16 C17 96.5(4) . . . . ?
Cu2 N4 C16 C17 -27.3(4) . . . . ?
C21 N5 C17 C18 3.0(6) . . . . ?
Cu2 N5 C17 C18 175.6(3) . . . . ?
C21 N5 C17 C16 -177.5(3) . . . . ?
Cu2 N5 C17 C16 -4.8(4) . . . . ?
N4 C16 C17 N5 22.3(5) . . . . ?
N4 C16 C17 C18 -158.2(4) . . . . ?
N5 C17 C18 C19 -0.4(6) . . . . ?
C16 C17 C18 C19 -179.9(4) . . . . ?
C17 C18 C19 C20 -1.7(6) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C17 N5 C21 C20 -3.4(6) . . . . ?
Cu2 N5 C21 C20 -176.1(3) . . . . ?
C17 N5 C21 C22 172.0(4) . . . . ?
Cu2 N5 C21 C22 -0.7(5) . . . . ?
C19 C20 C21 N5 1.3(6) . . . . ?
C19 C20 C21 C22 -173.7(4) . . . . ?
N5 C21 C22 N6 12.6(5) . . . . ?
C20 C21 C22 N6 -172.3(4) . . . . ?
C23 N6 C22 C21 -134.6(4) . . . . ?
Cu2 N6 C22 C21 -17.6(4) . . . . ?
C22 N6 C23 C27 167.0(3) . . . . ?
Cu2 N6 C23 C27 46.3(3) . . . . ?
C22 N6 C23 C24 -74.5(5) . . . . ?
Cu2 N6 C23 C24 164.8(3) . . . . ?
N6 C23 C24 C25 -146.5(4) . . . . ?
C27 C23 C24 C25 -26.9(5) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C24 C25 C26 C27 24.1(5) . . . . ?
C28 N7 C27 C23 164.8(3) . . . . ?
Cu2 N7 C27 C23 42.3(4) . . . . ?
C28 N7 C27 C26 -78.6(5) . . . . ?
Cu2 N7 C27 C26 159.0(3) . . . . ?
N6 C23 C27 N7 -62.0(4) . . . . ?
C24 C23 C27 N7 169.1(3) . . . . ?
N6 C23 C27 C26 171.5(3) . . . . ?
C24 C23 C27 C26 42.6(4) . . . . ?
C25 C26 C27 N7 -160.3(4) . . . . ?
C25 C26 C27 C23 -40.7(5) . . . . ?
C27 N7 C28 C29 -79.5(4) . . . . ?
Cu2 N7 C28 C29 38.6(4) . . . . ?
C33 N8 C29 C30 1.0(6) . . . . ?
Cu2 N8 C29 C30 172.1(3) . . . . ?
C33 N8 C29 C28 -174.4(3) . . . . ?
Cu2 N8 C29 C28 -3.4(4) . . . . ?
N7 C28 C29 N8 -21.2(5) . . . . ?
N7 C28 C29 C30 163.0(4) . . . . ?
N8 C29 C30 C31 -2.2(7) . . . . ?
C28 C29 C30 C31 173.4(4) . . . . ?
C29 C30 C31 C32 1.1(7) . . . . ?
C30 C31 C32 C33 0.8(7) . . . . ?
C29 N8 C33 C32 1.1(6) . . . . ?
Cu2 N8 C33 C32 -166.6(3) . . . . ?
C29 N8 C33 C34 178.4(4) . . . . ?
Cu2 N8 C33 C34 10.7(6) . . . . ?
C31 C32 C33 N8 -2.0(7) . . . . ?
C31 C32 C33 C34 -179.2(4) . . . . ?
C35 N9 C34 C33 -84.7(4) . . . . ?
Cu1 N9 C34 C33 151.1(3) 3_666 . . . ?
N8 C33 C34 N9 148.6(4) . . . . ?
C32 C33 C34 N9 -34.0(6) . . . . ?
C34 N9 C35 C36 71.9(5) . . . . ?
Cu1 N9 C35 C36 -155.3(3) 3_666 . . . ?
C34 N9 C35 C3 -168.7(4) . . . 3_666 ?
Cu1 N9 C35 C3 -35.8(4) 3_666 . . 3_666 ?
N9 C35 C36 C1 154.8(4) . . . 3_666 ?
C3 C35 C36 C1 32.5(5) 3_666 . . 3_666 ?

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
N1 H1 O1N 1.00 1.92 2.911(6) 172.7 .
N3 H3 O4N 1.00 2.20 3.000(5) 135.4 .
N3 H3 O5N 1.00 2.11 3.081(4) 163.7 .
N4 H4 O5N 1.00 2.01 2.987(4) 163.7 .
N6 H6 O2N 1.00 2.28 3.172(6) 148.3 1_556
N6 H6 O3N 1.00 2.08 2.878(6) 135.0 1_556
N7 H7 O7N 1.00 1.99 2.902(5) 150.0 .
N9 H9 O10N 1.00 2.03 2.929(5) 147.9 .
C3 H3A O10N 1.00 2.57 3.366(6) 136.4 3_666
C3 H3A O12N 1.00 2.54 3.419(7) 147.1 3_666
C4 H4B O9N 0.99 2.37 3.309(7) 158.0 4_565
C6 H6A O1W 0.95 2.53 3.317(6) 140.6 2_645
C8 H8 O11N 0.95 2.48 3.222(7) 134.4 3_766
C10 H10B O4N 0.99 2.27 2.995(6) 129.6 .
C10 H10A O7N 0.99 2.47 3.371(6) 150.8 .
C12 H12A O10N 0.99 2.37 3.195(6) 140.4 3_666
C14 H14A O12N 0.99 2.37 3.303(6) 156.7 2_646
C15 H15 O7N 1.00 2.35 3.272(6) 153.2 .
C16 H16B O5N 0.99 2.30 3.283(5) 169.7 3_666
C18 H18 O9N 0.95 2.46 3.286(6) 145.2 1_455
C20 H20 O8N 0.95 2.61 3.403(6) 140.8 4_566
C22 H22A O11N 0.99 2.31 3.258(7) 161.0 2_646
C23 H23 O12N 1.00 2.58 3.570(7) 170.4 2_646
C24 H24B O2N 0.99 2.43 3.314(7) 148.2 1_556
C28 H28B O4N 0.99 2.50 3.358(5) 144.4 3_766
C28 H28A O4N 0.99 2.40 3.173(5) 134.7 .
C30 H30 O4N 0.95 2.35 3.169(6) 143.6 3_766
C32 H32 O10N 0.95 2.54 3.425(6) 155.5 .
C34 H34A O5N 0.99 2.41 3.398(6) 174.2 3_666
C35 H35 O3N 1.00 2.34 3.220(6) 146.9 1_556
O1M H1M O2M 0.84 1.84 2.639(6) 158.9 .
C1M H1MB O3N 0.98 2.61 3.530(8) 157.0 3_665
O2M H2M O1N 0.84 2.56 3.079(8) 121.2 .
O2M H2M O2N 0.84 2.02 2.844(8) 167.1 .
C2M H2MA O2N 0.98 2.42 3.331(9) 154.3 3_765
O1W H1WA O10N 0.84 2.33 3.127(5) 157.8 .
O1W H1WA O11N 0.84 2.23 2.965(7) 146.4 .
O1W H1WB O9N 0.84 2.23 3.029(7) 158.1 3_766

_refine_diff_density_max         1.659
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.105



####################################################################### 
# 
# 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_3''_cul28nab
_database_code_depnum_ccdc_archive 'CCDC 2168652'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
################################################################

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'[Cu4 (C72 H102 N18) 2(H2 O)], 8(N O3), 4(H2 O)'
_chemical_formula_sum            'C72 H114 Cu4 N26 O30'

_chemical_formula_weight         2078.05

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.257(3)
_cell_length_b                   24.388(3)
_cell_length_c                   14.846(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.22(3)
_cell_angle_gamma                90
_cell_volume                     4306.0(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    4185
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      33.90

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.073
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Technologies Xcalibur, Ruby'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            11804
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.936
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.906
_reflns_number_total             7374
_reflns_number_gt                5655
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+2.0628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7374
_refine_ls_number_parameters     602
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_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 0.77776(3) 0.37369(2) 0.52515(3) 0.01279(10) Uani 1 1 d . . . . .
Cu2 Cu 0.63275(3) 0.57612(2) 0.80230(3) 0.01249(10) Uani 1 1 d . . . . .
N1 N 0.8310(2) 0.30174(10) 0.4899(2) 0.0149(6) Uani 1 1 d . . . . .
H1 H 0.8171 0.3029 0.4180 0.018 Uiso 1 1 calc R U . . .
N2 N 0.9369(2) 0.38950(10) 0.57920(19) 0.0135(6) Uani 1 1 d . . . . .
N3 N 0.7803(2) 0.44529(10) 0.60082(19) 0.0131(6) Uani 1 1 d . . . . .
H3 H 0.7099 0.4660 0.5591 0.016 Uiso 1 1 calc R U . . .
N4 N 0.6617(2) 0.50054(10) 0.7513(2) 0.0125(6) Uani 1 1 d . . . . .
H4 H 0.6100 0.4999 0.6778 0.015 Uiso 1 1 calc R U . . .
N5 N 0.5313(2) 0.53192(10) 0.83484(19) 0.0143(6) Uani 1 1 d . . . . .
N6 N 0.5753(2) 0.63556(10) 0.87053(19) 0.0147(6) Uani 1 1 d . . . . .
H6 H 0.5675 0.6721 0.8374 0.018 Uiso 1 1 calc R U . . .
N7 N 0.8036(2) 0.60556(10) 0.9079(2) 0.0149(6) Uani 1 1 d . . . . .
H7 H 0.8472 0.5760 0.9562 0.018 Uiso 1 1 calc R U . . .
N8 N 0.66781(19) 0.62821(10) 0.71251(19) 0.0123(5) Uani 1 1 d . . . . .
N9 N 0.3772(2) 0.66200(10) 0.52118(19) 0.0135(6) Uani 1 1 d . . . . .
H9 H 0.3920 0.6674 0.4613 0.016 Uiso 1 1 calc R U . . .
C1 C 0.6272(3) 0.18459(13) 0.4294(3) 0.0202(7) Uani 1 1 d . . . . .
H1A H 0.5918 0.1726 0.3584 0.024 Uiso 1 1 calc R U . . .
H1B H 0.6257 0.1536 0.4719 0.024 Uiso 1 1 calc R U . . .
C2 C 0.7499(3) 0.20342(13) 0.4608(3) 0.0194(7) Uani 1 1 d . . . . .
H2A H 0.8039 0.1791 0.5134 0.023 Uiso 1 1 calc R U . . .
H2B H 0.7673 0.2035 0.4024 0.023 Uiso 1 1 calc R U . . .
C3 C 0.7544(3) 0.26144(12) 0.5010(2) 0.0163(7) Uani 1 1 d . . . . .
H3A H 0.7704 0.2593 0.5734 0.020 Uiso 1 1 calc R U . . .
C4 C 0.9531(3) 0.29427(13) 0.5545(3) 0.0189(7) Uani 1 1 d . . . . .
H4A H 0.9867 0.2718 0.5192 0.023 Uiso 1 1 calc R U . . .
H4B H 0.9653 0.2753 0.6175 0.023 Uiso 1 1 calc R U . . .
C5 C 1.0073(3) 0.35038(13) 0.5779(2) 0.0162(7) Uani 1 1 d . . . . .
C6 C 1.1173(3) 0.36302(14) 0.6005(2) 0.0193(7) Uani 1 1 d . . . . .
H6A H 1.1682 0.3356 0.6005 0.023 Uiso 1 1 calc R U . . .
C7 C 1.1514(3) 0.41715(14) 0.6233(3) 0.0219(8) Uani 1 1 d . . . . .
H7A H 1.2261 0.4271 0.6371 0.026 Uiso 1 1 calc R U . . .
C8 C 1.0784(3) 0.45668(14) 0.6261(2) 0.0188(7) Uani 1 1 d . . . . .
H8 H 1.1024 0.4936 0.6425 0.023 Uiso 1 1 calc R U . . .
C9 C 0.9691(3) 0.44130(13) 0.6042(2) 0.0157(7) Uani 1 1 d . . . . .
C10 C 0.8776(3) 0.47821(12) 0.6036(2) 0.0161(7) Uani 1 1 d . . . . .
H10A H 0.9083 0.5015 0.6645 0.019 Uiso 1 1 calc R U . . .
H10B H 0.8511 0.5026 0.5442 0.019 Uiso 1 1 calc R U . . .
C11 C 0.7834(3) 0.43577(12) 0.7017(2) 0.0138(7) Uani 1 1 d . . . . .
H11 H 0.7175 0.4121 0.6913 0.017 Uiso 1 1 calc R U . . .
C12 C 0.8888(3) 0.40603(13) 0.7750(2) 0.0176(7) Uani 1 1 d . . . . .
H12A H 0.9569 0.4211 0.7727 0.021 Uiso 1 1 calc R U . . .
H12B H 0.8841 0.3662 0.7606 0.021 Uiso 1 1 calc R U . . .
C13 C 0.8892(3) 0.41727(13) 0.8761(2) 0.0182(7) Uani 1 1 d . . . . .
H13A H 0.9636 0.4093 0.9324 0.022 Uiso 1 1 calc R U . . .
H13B H 0.8310 0.3954 0.8845 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8624(2) 0.47874(13) 0.8690(2) 0.0154(7) Uani 1 1 d . . . . .
H14A H 0.9312 0.5007 0.8859 0.018 Uiso 1 1 calc R U . . .
H14B H 0.8302 0.4888 0.9156 0.018 Uiso 1 1 calc R U . . .
C15 C 0.7760(2) 0.48867(12) 0.7589(2) 0.0133(7) Uani 1 1 d . . . . .
H15 H 0.8011 0.5209 0.7323 0.016 Uiso 1 1 calc R U . . .
C16 C 0.6193(2) 0.45629(12) 0.7959(2) 0.0136(7) Uani 1 1 d . . . . .
H16A H 0.5902 0.4254 0.7480 0.016 Uiso 1 1 calc R U . . .
H16B H 0.6820 0.4424 0.8581 0.016 Uiso 1 1 calc R U . . .
C17 C 0.5281(2) 0.47770(12) 0.8193(2) 0.0137(7) Uani 1 1 d . . . . .
C18 C 0.4470(2) 0.44558(13) 0.8291(2) 0.0168(7) Uani 1 1 d . . . . .
H18 H 0.4426 0.4073 0.8160 0.020 Uiso 1 1 calc R U . . .
C19 C 0.3727(3) 0.47062(13) 0.8585(2) 0.0191(7) Uani 1 1 d . . . . .
H19 H 0.3170 0.4493 0.8663 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3786(3) 0.52651(13) 0.8767(2) 0.0177(7) Uani 1 1 d . . . . .
H20 H 0.3291 0.5437 0.8986 0.021 Uiso 1 1 calc R U . . .
C21 C 0.4582(2) 0.55644(13) 0.8622(2) 0.0144(7) Uani 1 1 d . . . . .
C22 C 0.4683(3) 0.61814(13) 0.8691(3) 0.0181(7) Uani 1 1 d . . . . .
H22A H 0.4048 0.6349 0.8108 0.022 Uiso 1 1 calc R U . . .
H22B H 0.4649 0.6309 0.9310 0.022 Uiso 1 1 calc R U . . .
C23 C 0.6718(2) 0.63528(13) 0.9721(2) 0.0158(7) Uani 1 1 d . . . . .
H23 H 0.6816 0.5972 0.9995 0.019 Uiso 1 1 calc R U . . .
C24 C 0.6718(3) 0.67460(13) 1.0512(3) 0.0213(8) Uani 1 1 d . . . . .
H24A H 0.6239 0.6609 1.0821 0.026 Uiso 1 1 calc R U . . .
H24B H 0.6457 0.7115 1.0228 0.026 Uiso 1 1 calc R U . . .
C25 C 0.7971(3) 0.67524(14) 1.1278(3) 0.0254(8) Uani 1 1 d . . . . .
H25A H 0.8170 0.7106 1.1643 0.030 Uiso 1 1 calc R U . . .
H25B H 0.8137 0.6452 1.1771 0.030 Uiso 1 1 calc R U . . .
C26 C 0.8625(3) 0.66739(18) 1.0660(3) 0.0370(10) Uani 1 1 d . . . . .
H26A H 0.9201 0.6384 1.0959 0.044 Uiso 1 1 calc R U . . .
H26B H 0.9006 0.7019 1.0636 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7764(3) 0.65076(13) 0.9601(3) 0.0197(7) Uani 1 1 d . . . . .
H27 H 0.7583 0.6840 0.9163 0.024 Uiso 1 1 calc R U . . .
C28 C 0.8606(2) 0.62326(13) 0.8474(2) 0.0176(7) Uani 1 1 d . . . . .
H28A H 0.9077 0.5929 0.8429 0.021 Uiso 1 1 calc R U . . .
H28B H 0.9107 0.6546 0.8809 0.021 Uiso 1 1 calc R U . . .
C29 C 0.7772(2) 0.64010(12) 0.7427(2) 0.0160(7) Uani 1 1 d . . . . .
C30 C 0.8126(3) 0.66701(13) 0.6795(3) 0.0194(7) Uani 1 1 d . . . . .
H30 H 0.8898 0.6755 0.7015 0.023 Uiso 1 1 calc R U . . .
C31 C 0.7337(3) 0.68135(13) 0.5837(3) 0.0189(7) Uani 1 1 d . . . . .
H31 H 0.7571 0.6980 0.5382 0.023 Uiso 1 1 calc R U . . .
C32 C 0.6212(3) 0.67126(12) 0.5549(3) 0.0169(7) Uani 1 1 d . . . . .
H32 H 0.5661 0.6823 0.4905 0.020 Uiso 1 1 calc R U . . .
C33 C 0.5897(2) 0.64482(12) 0.6209(2) 0.0139(7) Uani 1 1 d . . . . .
C34 C 0.4701(2) 0.62862(12) 0.5964(2) 0.0149(7) Uani 1 1 d . . . . .
H34A H 0.4591 0.5902 0.5724 0.018 Uiso 1 1 calc R U . . .
H34B H 0.4623 0.6292 0.6597 0.018 Uiso 1 1 calc R U . . .
C35 C 0.3653(2) 0.71700(12) 0.5598(2) 0.0145(7) Uani 1 1 d . . . . .
H35 H 0.3777 0.7123 0.6309 0.017 Uiso 1 1 calc R U . . .
C36 C 0.4362(3) 0.76547(13) 0.5563(3) 0.0189(7) Uani 1 1 d . . . . .
H36A H 0.4394 0.7672 0.4910 0.023 Uiso 1 1 calc R U . . .
H36B H 0.5136 0.7632 0.6110 0.023 Uiso 1 1 calc R U . . .
O1W O 0.72500(17) 0.41853(9) 0.37815(16) 0.0187(5) Uani 1 1 d D . . . .
H1WA H 0.7725 0.4187 0.3551 0.028 Uiso 1 1 d DR U . . .
H1WB H 0.7024 0.4508 0.3770 0.028 Uiso 1 1 d DR U . . .
O2W O 0.8953(2) 0.40923(10) 0.3290(2) 0.0337(7) Uani 1 1 d DG . . . .
H2WA H 0.9092 0.3754 0.3334 0.051 Uiso 1 1 d DG U . . .
H2WB H 0.8943 0.4207 0.2752 0.051 Uiso 1 1 d DG U . . .
O3W O 0.35728(19) 0.68481(10) 0.32155(18) 0.0225(5) Uani 1 1 d DG . . . .
H3WA H 0.4166 0.6956 0.3199 0.034 Uiso 1 1 d DG U . . .
H3WB H 0.3082 0.7093 0.2958 0.034 Uiso 1 1 d DG U . . .
O1N O 0.7851(2) 0.27896(10) 0.27407(19) 0.0302(6) Uani 1 1 d . . . . .
O2N O 0.96280(19) 0.30009(10) 0.35069(19) 0.0284(6) Uani 1 1 d . . . . .
O3N O 0.9083(2) 0.23207(10) 0.2471(2) 0.0384(7) Uani 1 1 d . . . . .
N1N N 0.8858(2) 0.27011(11) 0.2899(2) 0.0240(7) Uani 1 1 d . . . . .
O4N O 0.6510(2) 0.54381(10) 0.54719(18) 0.0359(7) Uani 1 1 d . . . . .
O5N O 0.59606(19) 0.50762(9) 0.39943(17) 0.0237(5) Uani 1 1 d . . . . .
O6N O 0.48287(19) 0.55854(11) 0.43309(19) 0.0334(7) Uani 1 1 d . . . . .
N2N N 0.5767(2) 0.53735(11) 0.4598(2) 0.0174(6) Uani 1 1 d . . . . .
O7N O 0.53297(19) 0.75133(9) 0.81185(19) 0.0254(6) Uani 1 1 d . . . . .
O8N O 0.6933(2) 0.75981(10) 0.8064(2) 0.0344(7) Uani 1 1 d . . . . .
O9N O 0.6017(2) 0.83215(9) 0.81243(19) 0.0302(6) Uani 1 1 d . . . . .
N3N N 0.6100(2) 0.78165(11) 0.8097(2) 0.0202(6) Uani 1 1 d . . . . .
O10N O 0.8408(2) 0.52114(10) 1.07736(19) 0.0288(6) Uani 1 1 d . . . . .
O11N O 0.8087(2) 0.43344(10) 1.05157(18) 0.0287(6) Uani 1 1 d . . . . .
O12N O 0.94513(18) 0.46235(11) 1.19003(18) 0.0286(6) Uani 1 1 d . . . . .
N4N N 0.8639(2) 0.47229(12) 1.1055(2) 0.0196(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.936(3) . ?
Cu1 N1 2.044(3) . ?
Cu1 N9 2.051(2) 3_666 ?
Cu1 N3 2.068(3) . ?
Cu1 O1W 2.258(2) . ?
Cu2 N5 1.944(3) . ?
Cu2 N8 2.038(3) . ?
Cu2 N4 2.091(2) . ?
Cu2 N6 2.095(3) . ?
Cu2 N7 2.229(3) . ?
N1 C3 1.474(4) . ?
N1 C4 1.484(4) . ?
N1 H1 1.0000 . ?
N2 C9 1.333(4) . ?
N2 C5 1.341(4) . ?
N3 C11 1.499(4) . ?
N3 C10 1.504(4) . ?
N3 H3 1.0000 . ?
N4 C15 1.498(4) . ?
N4 C16 1.498(4) . ?
N4 H4 1.0000 . ?
N5 C17 1.340(4) . ?
N5 C21 1.346(4) . ?
N6 C22 1.472(4) . ?
N6 C23 1.485(4) . ?
N6 H6 1.0000 . ?
N7 C28 1.472(4) . ?
N7 C27 1.480(4) . ?
N7 H7 1.0000 . ?
N8 C29 1.347(4) . ?
N8 C33 1.357(4) . ?
N9 C34 1.487(4) . ?
N9 C35 1.495(4) . ?
N9 Cu1 2.051(2) 3_666 ?
N9 H9 1.0000 . ?
C1 C36 1.546(4) 3_666 ?
C1 C2 1.550(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.527(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C35 1.530(4) 3_666 ?
C3 H3A 1.0000 . ?
C4 C5 1.513(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.379(4) . ?
C6 C7 1.388(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.379(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.507(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.523(4) . ?
C11 C15 1.571(4) . ?
C11 H11 1.0000 . ?
C12 C13 1.523(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.534(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.545(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C17 1.492(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.389(4) . ?
C18 C19 1.384(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.510(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.517(4) . ?
C23 C27 1.522(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.543(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.528(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.534(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C28 C29 1.512(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.385(5) . ?
C30 C31 1.387(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.514(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.525(4) . ?
C35 C3 1.531(4) 3_666 ?
C35 H35 1.0000 . ?
C36 C1 1.546(4) 3_666 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O1W H1WA 0.8394 . ?
O1W H1WB 0.8402 . ?
O2W H2WA 0.8403 . ?
O2W H2WB 0.8398 . ?
O3W H3WA 0.8398 . ?
O3W H3WB 0.8398 . ?
O1N N1N 1.268(4) . ?
O2N N1N 1.256(4) . ?
O3N N1N 1.233(4) . ?
O4N N2N 1.244(3) . ?
O5N N2N 1.265(3) . ?
O6N N2N 1.239(3) . ?
O7N N3N 1.273(3) . ?
O8N N3N 1.247(4) . ?
O9N N3N 1.239(3) . ?
O10N N4N 1.255(3) . ?
O11N N4N 1.248(3) . ?
O12N N4N 1.265(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 80.84(10) . . ?
N2 Cu1 N9 166.09(10) . 3_666 ?
N1 Cu1 N9 87.58(10) . 3_666 ?
N2 Cu1 N3 81.57(10) . . ?
N1 Cu1 N3 159.91(10) . . ?
N9 Cu1 N3 108.32(10) 3_666 . ?
N2 Cu1 O1W 96.87(10) . . ?
N1 Cu1 O1W 99.38(10) . . ?
N9 Cu1 O1W 92.57(9) 3_666 . ?
N3 Cu1 O1W 92.28(9) . . ?
N5 Cu2 N8 153.00(10) . . ?
N5 Cu2 N4 81.87(10) . . ?
N8 Cu2 N4 100.46(10) . . ?
N5 Cu2 N6 79.90(10) . . ?
N8 Cu2 N6 96.98(10) . . ?
N4 Cu2 N6 161.58(10) . . ?
N5 Cu2 N7 127.12(10) . . ?
N8 Cu2 N7 78.74(10) . . ?
N4 Cu2 N7 104.28(10) . . ?
N6 Cu2 N7 84.86(10) . . ?
C3 N1 C4 117.1(2) . . ?
C3 N1 Cu1 102.20(19) . . ?
C4 N1 Cu1 109.96(19) . . ?
C3 N1 H1 109.1 . . ?
C4 N1 H1 109.1 . . ?
Cu1 N1 H1 109.1 . . ?
C9 N2 C5 122.6(3) . . ?
C9 N2 Cu1 117.4(2) . . ?
C5 N2 Cu1 119.4(2) . . ?
C11 N3 C10 114.3(2) . . ?
C11 N3 Cu1 113.49(18) . . ?
C10 N3 Cu1 105.89(19) . . ?
C11 N3 H3 107.6 . . ?
C10 N3 H3 107.6 . . ?
Cu1 N3 H3 107.6 . . ?
C15 N4 C16 113.1(2) . . ?
C15 N4 Cu2 118.97(18) . . ?
C16 N4 Cu2 108.12(18) . . ?
C15 N4 H4 105.2 . . ?
C16 N4 H4 105.2 . . ?
Cu2 N4 H4 105.2 . . ?
C17 N5 C21 121.2(3) . . ?
C17 N5 Cu2 118.5(2) . . ?
C21 N5 Cu2 119.9(2) . . ?
C22 N6 C23 113.9(3) . . ?
C22 N6 Cu2 110.30(19) . . ?
C23 N6 Cu2 98.84(18) . . ?
C22 N6 H6 111.1 . . ?
C23 N6 H6 111.1 . . ?
Cu2 N6 H6 111.1 . . ?
C28 N7 C27 114.2(3) . . ?
C28 N7 Cu2 107.53(18) . . ?
C27 N7 Cu2 101.60(18) . . ?
C28 N7 H7 111.0 . . ?
C27 N7 H7 111.0 . . ?
Cu2 N7 H7 111.0 . . ?
C29 N8 C33 120.1(3) . . ?
C29 N8 Cu2 116.1(2) . . ?
C33 N8 Cu2 123.2(2) . . ?
C34 N9 C35 113.3(2) . . ?
C34 N9 Cu1 113.19(18) . 3_666 ?
C35 N9 Cu1 104.42(18) . 3_666 ?
C34 N9 H9 108.6 . . ?
C35 N9 H9 108.6 . . ?
Cu1 N9 H9 108.6 3_666 . ?
C36 C1 C2 106.7(3) 3_666 . ?
C36 C1 H1A 110.4 3_666 . ?
C2 C1 H1A 110.4 . . ?
C36 C1 H1B 110.4 3_666 . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C3 C2 C1 104.3(3) . . ?
C3 C2 H2A 110.9 . . ?
C1 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
C1 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
N1 C3 C2 119.0(3) . . ?
N1 C3 C35 106.9(2) . 3_666 ?
C2 C3 C35 103.7(2) . 3_666 ?
N1 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C35 C3 H3A 109.0 3_666 . ?
N1 C4 C5 108.0(2) . . ?
N1 C4 H4A 110.1 . . ?
C5 C4 H4A 110.1 . . ?
N1 C4 H4B 110.1 . . ?
C5 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N2 C5 C6 120.4(3) . . ?
N2 C5 C4 112.6(3) . . ?
C6 C5 C4 127.0(3) . . ?
C5 C6 C7 117.8(3) . . ?
C5 C6 H6A 121.1 . . ?
C7 C6 H6A 121.1 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
N2 C9 C8 119.6(3) . . ?
N2 C9 C10 114.0(3) . . ?
C8 C9 C10 126.4(3) . . ?
N3 C10 C9 111.1(3) . . ?
N3 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N3 C11 C12 113.5(3) . . ?
N3 C11 C15 115.6(2) . . ?
C12 C11 C15 105.1(2) . . ?
N3 C11 H11 107.4 . . ?
C12 C11 H11 107.4 . . ?
C15 C11 H11 107.4 . . ?
C11 C12 C13 102.8(2) . . ?
C11 C12 H12A 111.2 . . ?
C13 C12 H12A 111.2 . . ?
C11 C12 H12B 111.2 . . ?
C13 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C12 C13 C14 102.0(3) . . ?
C12 C13 H13A 111.4 . . ?
C14 C13 H13A 111.4 . . ?
C12 C13 H13B 111.4 . . ?
C14 C13 H13B 111.4 . . ?
H13A C13 H13B 109.2 . . ?
C13 C14 C15 105.5(2) . . ?
C13 C14 H14A 110.6 . . ?
C15 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
C15 C14 H14B 110.6 . . ?
H14A C14 H14B 108.8 . . ?
N4 C15 C14 111.3(3) . . ?
N4 C15 C11 114.9(2) . . ?
C14 C15 C11 104.4(2) . . ?
N4 C15 H15 108.7 . . ?
C14 C15 H15 108.7 . . ?
C11 C15 H15 108.7 . . ?
C17 C16 N4 110.5(2) . . ?
C17 C16 H16A 109.5 . . ?
N4 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N5 C17 C18 120.4(3) . . ?
N5 C17 C16 114.7(3) . . ?
C18 C17 C16 124.9(3) . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
N5 C21 C20 121.1(3) . . ?
N5 C21 C22 114.1(3) . . ?
C20 C21 C22 124.7(3) . . ?
N6 C22 C21 110.2(2) . . ?
N6 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
N6 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N6 C23 C24 119.3(3) . . ?
N6 C23 C27 107.5(3) . . ?
C24 C23 C27 104.2(3) . . ?
N6 C23 H23 108.5 . . ?
C24 C23 H23 108.5 . . ?
C27 C23 H23 108.5 . . ?
C23 C24 C25 102.0(3) . . ?
C23 C24 H24A 111.4 . . ?
C25 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
C25 C24 H24B 111.4 . . ?
H24A C24 H24B 109.2 . . ?
C26 C25 C24 105.6(3) . . ?
C26 C25 H25A 110.6 . . ?
C24 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.8 . . ?
C25 C26 C27 106.6(3) . . ?
C25 C26 H26A 110.4 . . ?
C27 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
C27 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
N7 C27 C23 108.8(3) . . ?
N7 C27 C26 119.3(3) . . ?
C23 C27 C26 104.5(3) . . ?
N7 C27 H27 107.9 . . ?
C23 C27 H27 107.9 . . ?
C26 C27 H27 107.9 . . ?
N7 C28 C29 111.6(2) . . ?
N7 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
N7 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
N8 C29 C30 120.9(3) . . ?
N8 C29 C28 118.3(3) . . ?
C30 C29 C28 120.8(3) . . ?
C29 C30 C31 119.1(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 119.1(3) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
N8 C33 C32 120.9(3) . . ?
N8 C33 C34 114.7(3) . . ?
C32 C33 C34 124.3(3) . . ?
N9 C34 C33 118.0(3) . . ?
N9 C34 H34A 107.8 . . ?
C33 C34 H34A 107.8 . . ?
N9 C34 H34B 107.8 . . ?
C33 C34 H34B 107.8 . . ?
H34A C34 H34B 107.2 . . ?
N9 C35 C36 120.7(3) . . ?
N9 C35 C3 109.9(2) . 3_666 ?
C36 C35 C3 102.0(2) . 3_666 ?
N9 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C3 C35 H35 107.9 3_666 . ?
C35 C36 C1 103.0(3) . 3_666 ?
C35 C36 H36A 111.2 . . ?
C1 C36 H36A 111.2 3_666 . ?
C35 C36 H36B 111.2 . . ?
C1 C36 H36B 111.2 3_666 . ?
H36A C36 H36B 109.1 . . ?
Cu1 O1W H1WA 115.4 . . ?
Cu1 O1W H1WB 115.4 . . ?
H1WA O1W H1WB 108.1 . . ?
H2WA O2W H2WB 108.1 . . ?
H3WA O3W H3WB 108.1 . . ?
O3N N1N O2N 120.2(3) . . ?
O3N N1N O1N 120.5(3) . . ?
O2N N1N O1N 119.3(3) . . ?
O6N N2N O4N 120.1(3) . . ?
O6N N2N O5N 120.1(3) . . ?
O4N N2N O5N 119.8(3) . . ?
O9N N3N O8N 121.3(3) . . ?
O9N N3N O7N 119.5(3) . . ?
O8N N3N O7N 119.2(3) . . ?
O11N N4N O10N 121.3(3) . . ?
O11N N4N O12N 119.5(3) . . ?
O10N N4N O12N 119.2(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
C36 C1 C2 C3 5.2(4) 3_666 . . . ?
C4 N1 C3 C2 -72.2(4) . . . . ?
Cu1 N1 C3 C2 167.6(2) . . . . ?
C4 N1 C3 C35 171.0(3) . . . 3_666 ?
Cu1 N1 C3 C35 50.9(3) . . . 3_666 ?
C1 C2 C3 N1 -149.1(3) . . . . ?
C1 C2 C3 C35 -30.7(3) . . . 3_666 ?
C3 N1 C4 C5 -148.0(3) . . . . ?
Cu1 N1 C4 C5 -32.0(3) . . . . ?
C9 N2 C5 C6 -1.6(5) . . . . ?
Cu1 N2 C5 C6 169.4(2) . . . . ?
C9 N2 C5 C4 175.8(3) . . . . ?
Cu1 N2 C5 C4 -13.2(4) . . . . ?
N1 C4 C5 N2 29.5(4) . . . . ?
N1 C4 C5 C6 -153.3(3) . . . . ?
N2 C5 C6 C7 -0.7(5) . . . . ?
C4 C5 C6 C7 -177.7(3) . . . . ?
C5 C6 C7 C8 1.9(5) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
C5 N2 C9 C8 2.7(5) . . . . ?
Cu1 N2 C9 C8 -168.5(2) . . . . ?
C5 N2 C9 C10 -178.4(3) . . . . ?
Cu1 N2 C9 C10 10.4(4) . . . . ?
C7 C8 C9 N2 -1.4(5) . . . . ?
C7 C8 C9 C10 179.8(3) . . . . ?
C11 N3 C10 C9 95.9(3) . . . . ?
Cu1 N3 C10 C9 -29.8(3) . . . . ?
N2 C9 C10 N3 14.6(4) . . . . ?
C8 C9 C10 N3 -166.6(3) . . . . ?
C10 N3 C11 C12 -58.7(3) . . . . ?
Cu1 N3 C11 C12 62.9(3) . . . . ?
C10 N3 C11 C15 63.0(3) . . . . ?
Cu1 N3 C11 C15 -175.47(18) . . . . ?
N3 C11 C12 C13 163.1(3) . . . . ?
C15 C11 C12 C13 35.8(3) . . . . ?
C11 C12 C13 C14 -45.2(3) . . . . ?
C12 C13 C14 C15 37.5(3) . . . . ?
C16 N4 C15 C14 -56.4(3) . . . . ?
Cu2 N4 C15 C14 72.1(3) . . . . ?
C16 N4 C15 C11 61.9(3) . . . . ?
Cu2 N4 C15 C11 -169.6(2) . . . . ?
C13 C14 C15 N4 109.1(3) . . . . ?
C13 C14 C15 C11 -15.4(3) . . . . ?
N3 C11 C15 N4 99.4(3) . . . . ?
C12 C11 C15 N4 -134.6(3) . . . . ?
N3 C11 C15 C14 -138.5(3) . . . . ?
C12 C11 C15 C14 -12.5(3) . . . . ?
C15 N4 C16 C17 160.1(2) . . . . ?
Cu2 N4 C16 C17 26.2(3) . . . . ?
C21 N5 C17 C18 1.4(4) . . . . ?
Cu2 N5 C17 C18 -171.7(2) . . . . ?
C21 N5 C17 C16 -176.2(3) . . . . ?
Cu2 N5 C17 C16 10.7(3) . . . . ?
N4 C16 C17 N5 -25.0(4) . . . . ?
N4 C16 C17 C18 157.6(3) . . . . ?
N5 C17 C18 C19 -2.2(5) . . . . ?
C16 C17 C18 C19 175.2(3) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 C21 1.7(5) . . . . ?
C17 N5 C21 C20 1.0(5) . . . . ?
Cu2 N5 C21 C20 174.0(2) . . . . ?
C17 N5 C21 C22 -175.7(3) . . . . ?
Cu2 N5 C21 C22 -2.8(4) . . . . ?
C19 C20 C21 N5 -2.5(5) . . . . ?
C19 C20 C21 C22 173.9(3) . . . . ?
C23 N6 C22 C21 -85.6(3) . . . . ?
Cu2 N6 C22 C21 24.4(3) . . . . ?
N5 C21 C22 N6 -15.2(4) . . . . ?
C20 C21 C22 N6 168.2(3) . . . . ?
C22 N6 C23 C24 -65.2(4) . . . . ?
Cu2 N6 C23 C24 177.9(2) . . . . ?
C22 N6 C23 C27 176.6(2) . . . . ?
Cu2 N6 C23 C27 59.7(2) . . . . ?
N6 C23 C24 C25 -161.6(3) . . . . ?
C27 C23 C24 C25 -41.7(3) . . . . ?
C23 C24 C25 C26 32.5(3) . . . . ?
C24 C25 C26 C27 -11.3(4) . . . . ?
C28 N7 C27 C23 150.7(2) . . . . ?
Cu2 N7 C27 C23 35.2(3) . . . . ?
C28 N7 C27 C26 -89.8(4) . . . . ?
Cu2 N7 C27 C26 154.8(3) . . . . ?
N6 C23 C27 N7 -68.9(3) . . . . ?
C24 C23 C27 N7 163.6(3) . . . . ?
N6 C23 C27 C26 162.6(3) . . . . ?
C24 C23 C27 C26 35.1(3) . . . . ?
C25 C26 C27 N7 -136.1(3) . . . . ?
C25 C26 C27 C23 -14.3(4) . . . . ?
C27 N7 C28 C29 -86.5(3) . . . . ?
Cu2 N7 C28 C29 25.5(3) . . . . ?
C33 N8 C29 C30 -3.1(5) . . . . ?
Cu2 N8 C29 C30 168.6(2) . . . . ?
C33 N8 C29 C28 177.0(3) . . . . ?
Cu2 N8 C29 C28 -11.3(4) . . . . ?
N7 C28 C29 N8 -11.5(4) . . . . ?
N7 C28 C29 C30 168.6(3) . . . . ?
N8 C29 C30 C31 -0.5(5) . . . . ?
C28 C29 C30 C31 179.4(3) . . . . ?
C29 C30 C31 C32 3.4(5) . . . . ?
C30 C31 C32 C33 -2.7(5) . . . . ?
C29 N8 C33 C32 3.8(4) . . . . ?
Cu2 N8 C33 C32 -167.3(2) . . . . ?
C29 N8 C33 C34 179.9(3) . . . . ?
Cu2 N8 C33 C34 8.8(4) . . . . ?
C31 C32 C33 N8 -0.9(5) . . . . ?
C31 C32 C33 C34 -176.5(3) . . . . ?
C35 N9 C34 C33 -73.2(4) . . . . ?
Cu1 N9 C34 C33 168.1(2) 3_666 . . . ?
N8 C33 C34 N9 155.9(3) . . . . ?
C32 C33 C34 N9 -28.2(5) . . . . ?
C34 N9 C35 C36 84.9(4) . . . . ?
Cu1 N9 C35 C36 -151.5(2) 3_666 . . . ?
C34 N9 C35 C3 -157.0(3) . . . 3_666 ?
Cu1 N9 C35 C3 -33.4(3) 3_666 . . 3_666 ?
N9 C35 C36 C1 162.9(3) . . . 3_666 ?
C3 C35 C36 C1 40.9(3) 3_666 . . 3_666 ?

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
N1 H1 O1N 1.00 2.07 3.037(4) 161.9 .
N1 H1 O2N 1.00 2.54 3.243(4) 127.3 .
N3 H3 O4N 1.00 2.03 2.853(3) 138.0 .
N3 H3 O5N 1.00 2.40 3.281(4) 146.4 .
N4 H4 O4N 1.00 2.48 3.153(4) 124.5 .
N4 H4 O5N 1.00 2.46 3.157(4) 126.5 3_666
N4 H4 O6N 1.00 2.11 2.934(4) 138.0 3_666
N6 H6 O7N 1.00 1.98 2.935(3) 157.9 .
N7 H7 O10N 1.00 2.27 3.117(4) 141.2 .
N9 H9 O3W 1.00 1.96 2.910(4) 157.2 .
C3 H3A O3N 1.00 2.42 3.309(4) 147.3 4_566
C4 H4A O2N 0.99 2.48 3.088(4) 119.5 .
C4 H4B O3N 0.99 2.37 3.231(4) 145.7 4_566
C6 H6A O8N 0.95 2.54 3.388(4) 148.8 2_746
C8 H8 O2W 0.95 2.41 3.325(4) 162.9 3_766
C10 H10A O12N 0.99 2.35 3.263(4) 153.4 3_767
C11 H11 O3W 1.00 2.54 3.417(4) 146.6 3_666
C11 H11 O6N 1.00 2.58 3.200(4) 120.2 3_666
C12 H12B O3N 0.99 2.44 3.417(4) 169.6 4_566
C14 H14A O12N 0.99 2.53 3.364(4) 141.8 3_767
C14 H14B O10N 0.99 2.47 3.391(4) 154.2 .
C14 H14B O11N 0.99 2.55 3.283(4) 131.0 .
C16 H16A O6N 0.99 2.45 3.075(4) 120.4 3_666
C16 H16B O11N 0.99 2.62 3.550(4) 156.8 .
C18 H18 O9N 0.95 2.52 3.360(4) 147.4 2_646
C20 H20 O11N 0.95 2.32 3.254(4) 167.4 3_667
C27 H27 O8N 1.00 2.36 3.357(4) 173.3 .
C28 H28A O12N 0.99 2.59 3.544(4) 162.2 3_767
C30 H30 O2N 0.95 2.47 3.300(4) 145.7 3_766
C34 H34A O5N 0.99 2.58 3.444(4) 145.4 3_666
C34 H34A O6N 0.99 2.36 3.032(4) 124.8 .
O1W H1WA O2W 0.84 1.85 2.672(3) 167.1 .
O1W H1WB O5N 0.84 2.10 2.867(3) 150.6 .
O2W H2WA O2N 0.84 1.95 2.781(3) 172.2 .
O2W H2WB O12N 0.84 1.96 2.752(4) 156.9 1_554
O3W H3WA O7N 0.84 2.06 2.858(3) 159.2 4_575
O3W H3WA O9N 0.84 2.59 3.328(4) 146.6 4_575
O3W H3WB O1N 0.84 2.09 2.912(3) 166.9 2_655

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.074


# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.906 Why?  
RESPONSE: The measurement was erroneously interrupted.
;
# end Validation Reply Form

