# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Andrea Bencini'
_publ_contact_author_email       ANDREA.BENCINI@UNIFI.IT

_publ_section_title              
;
Cu(II) complexation with an acridine-containing
macrocycle. Assembly of water cluster chains within the cavity of
tetranuclear metallomacrocycles
;
loop_
_publ_author_name
'Andrea Bencini'
'Stefania Bartoli'
'Carla Bazzicalupi'
'Silvia Biagini'
'Lucia Borsari'
'Enrico Faggi'
;
C.Giorgi
;
'Claudio Sangregorio'
'Barbara Valtancoli'

# Attachment 'B815040K-CIF-revised.CIF'

data_[Cu8L4(OH)8(NO3)3](NO3)5.32H2O
_database_code_depnum_ccdc_archive 'CCDC 672391'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H200 Cu8 N32 O64'
_chemical_formula_weight         3287.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/a

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

_cell_length_a                   19.647(1)
_cell_length_b                   28.417(2)
_cell_length_c                   26.741(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.067(5)
_cell_angle_gamma                90.00
_cell_volume                     14846.1(1)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prismatic
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6880
_exptl_absorpt_coefficient_mu    2.079
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_process_details   'SADABS\Bruker 1997-2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'crossed Gobels mirrors'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        18
_diffrn_reflns_number            52059
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_sigmaI/netI    0.1286
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.91
_diffrn_reflns_theta_max         54.24
_reflns_number_total             15340
_reflns_number_gt                6102
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Smart\Bruker CCD'
_computing_cell_refinement       'Saint\Bruker CCD'
_computing_data_reduction        'Saint\Bruker CCD'
_computing_structure_solution    'SIR97 (Altomare 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP3 Ver. 1.01\b (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1223P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15340
_refine_ls_number_parameters     1794
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2542
_refine_ls_wR_factor_gt          0.1937
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1B Cu 0.82172(9) 0.57534(5) 0.36198(5) 0.0575(5) Uani 1 1 d . . .
Cu2B Cu 0.82275(10) 0.57139(6) 0.65196(6) 0.0632(6) Uani 1 1 d . . .
Cu3B Cu 0.78971(10) 0.48074(5) 0.35843(5) 0.0574(5) Uani 1 1 d . . .
Cu4B Cu 0.79478(11) 0.47831(6) 0.65048(6) 0.0677(6) Uani 1 1 d . . .
O1B O 0.8745(4) 0.5183(2) 0.3541(3) 0.060(2) Uani 1 1 d . . .
O2B O 0.7735(4) 0.5318(2) 0.4030(2) 0.056(2) Uani 1 1 d . . .
O3B O 0.7756(4) 0.5285(2) 0.6025(2) 0.059(2) Uani 1 1 d . . .
O4B O 0.8793(4) 0.5154(3) 0.6661(3) 0.065(2) Uani 1 1 d . . .
C1B C 0.9557(6) 0.6495(4) 0.3846(4) 0.051(3) Uani 1 1 d . . .
C2B C 0.9674(5) 0.6986(4) 0.3904(4) 0.054(3) Uani 1 1 d . . .
H2A H 0.9687 0.7165 0.3614 0.065 Uiso 1 1 calc R . .
C3B C 0.9765(6) 0.7207(4) 0.4341(4) 0.053(3) Uani 1 1 d . . .
H3A H 0.9875 0.7525 0.4359 0.064 Uiso 1 1 calc R . .
C4B C 0.9688(6) 0.6934(4) 0.4793(4) 0.051(3) Uani 1 1 d . . .
N1B1 N 0.9768(5) 0.7178(3) 0.5259(3) 0.061(3) Uani 1 1 d . . .
C5B C 0.9711(7) 0.6923(4) 0.5687(4) 0.057(3) Uani 1 1 d . . .
C6B C 0.9768(7) 0.7150(5) 0.6159(5) 0.074(4) Uani 1 1 d . . .
H6A H 0.9861 0.7471 0.6179 0.089 Uiso 1 1 calc R . .
C7B C 0.9690(7) 0.6910(5) 0.6577(4) 0.068(4) Uani 1 1 d . . .
H7A H 0.9734 0.7070 0.6882 0.082 Uiso 1 1 calc R . .
C8B C 0.9550(6) 0.6443(4) 0.6576(4) 0.055(3) Uani 1 1 d . . .
C9B C 0.9523(7) 0.6201(4) 0.6148(5) 0.066(4) Uani 1 1 d . . .
H9A H 0.9466 0.5877 0.6159 0.079 Uiso 1 1 calc R . .
C10B C 0.9579(6) 0.6421(4) 0.5672(4) 0.056(3) Uani 1 1 d . . .
C11B C 0.9503(6) 0.6186(4) 0.5210(4) 0.054(3) Uani 1 1 d . . .
H11A H 0.9422 0.5864 0.5196 0.065 Uiso 1 1 calc R . .
C12B C 0.9551(7) 0.6448(4) 0.4765(4) 0.057(3) Uani 1 1 d . . .
C13B C 0.9502(6) 0.6225(3) 0.4279(3) 0.048(3) Uani 1 1 d . . .
H13A H 0.9435 0.5902 0.4253 0.057 Uiso 1 1 calc R . .
C14B C 0.9476(7) 0.6250(4) 0.3343(4) 0.055(3) Uani 1 1 d . . .
H14A H 0.9683 0.6437 0.3096 0.067 Uiso 1 1 calc R . .
H14B H 0.9704 0.5946 0.3369 0.067 Uiso 1 1 calc R . .
N2B1 N 0.8746(6) 0.6186(3) 0.3187(3) 0.066(3) Uani 1 1 d . . .
H2A1 H 0.8725 0.6043 0.2882 0.079 Uiso 1 1 calc R . .
C15B C 0.8388(6) 0.6645(4) 0.3092(4) 0.064(4) Uani 1 1 d . . .
H15A H 0.8422 0.6750 0.2750 0.077 Uiso 1 1 calc R . .
H15B H 0.8586 0.6884 0.3323 0.077 Uiso 1 1 calc R . .
C16B C 0.7651(8) 0.6557(4) 0.3174(4) 0.064(4) Uani 1 1 d . . .
H16A H 0.7431 0.6379 0.2893 0.077 Uiso 1 1 calc R . .
H16B H 0.7415 0.6856 0.3187 0.077 Uiso 1 1 calc R . .
N3B1 N 0.7592(5) 0.6286(3) 0.3662(3) 0.061(3) Uani 1 1 d . . .
H3A1 H 0.7160 0.6167 0.3645 0.073 Uiso 1 1 calc R . .
C17B C 0.7683(7) 0.6614(4) 0.4111(4) 0.061(3) Uani 1 1 d . . .
H17A H 0.8117 0.6778 0.4121 0.073 Uiso 1 1 calc R . .
H17B H 0.7318 0.6846 0.4090 0.073 Uiso 1 1 calc R . .
C18B C 0.7663(7) 0.6319(3) 0.4568(4) 0.056(3) Uani 1 1 d . . .
H18A H 0.8066 0.6120 0.4611 0.067 Uiso 1 1 calc R . .
H18B H 0.7262 0.6117 0.4528 0.067 Uiso 1 1 calc R . .
N4B1 N 0.7638(6) 0.6622(3) 0.5023(3) 0.063(3) Uani 1 1 d . . .
C19B C 0.7681(7) 0.6308(4) 0.5471(4) 0.063(4) Uani 1 1 d . . .
H19A H 0.8099 0.6125 0.5485 0.076 Uiso 1 1 calc R . .
H19B H 0.7298 0.6091 0.5437 0.076 Uiso 1 1 calc R . .
C20B C 0.7672(7) 0.6598(4) 0.5988(4) 0.068(4) Uani 1 1 d . . .
H20A H 0.8101 0.6764 0.6069 0.081 Uiso 1 1 calc R . .
H20B H 0.7302 0.6826 0.5960 0.081 Uiso 1 1 calc R . .
N5B1 N 0.7570(6) 0.6245(3) 0.6386(3) 0.066(3) Uani 1 1 d . . .
H5A1 H 0.7145 0.6118 0.6313 0.079 Uiso 1 1 calc R . .
C21B C 0.7574(8) 0.6504(5) 0.6873(5) 0.083(4) Uani 1 1 d . . .
H21A H 0.7314 0.6330 0.7100 0.100 Uiso 1 1 calc R . .
H21B H 0.7364 0.6810 0.6815 0.100 Uiso 1 1 calc R . .
C22B C 0.8316(8) 0.6561(4) 0.7106(5) 0.075(4) Uani 1 1 d . . .
H22A H 0.8543 0.6803 0.6929 0.090 Uiso 1 1 calc R . .
H22B H 0.8326 0.6653 0.7456 0.090 Uiso 1 1 calc R . .
N6B1 N 0.8668(6) 0.6108(4) 0.7068(3) 0.064(3) Uani 1 1 d . . .
H6A1 H 0.8622 0.5951 0.7358 0.076 Uiso 1 1 calc R . .
C23B C 0.9418(9) 0.6201(5) 0.7062(4) 0.079(4) Uani 1 1 d . . .
H23A H 0.9667 0.5906 0.7094 0.094 Uiso 1 1 calc R . .
H23B H 0.9580 0.6398 0.7346 0.094 Uiso 1 1 calc R . .
C24B C 0.8667(6) 0.3735(4) 0.3763(4) 0.065(4) Uani 1 1 d . . .
C25B C 0.8484(8) 0.3280(4) 0.3765(4) 0.080(5) Uani 1 1 d . . .
H25A H 0.8368 0.3129 0.3459 0.096 Uiso 1 1 calc R . .
C26B C 0.8460(7) 0.3014(4) 0.4223(4) 0.061(4) Uani 1 1 d . . .
H26A H 0.8386 0.2691 0.4220 0.073 Uiso 1 1 calc R . .
C27B C 0.8558(6) 0.3279(4) 0.4687(4) 0.054(3) Uani 1 1 d . . .
N1B2 N 0.8480(5) 0.3052(3) 0.5110(4) 0.067(3) Uani 1 1 d . . .
C28B C 0.8567(6) 0.3271(4) 0.5558(4) 0.053(3) Uani 1 1 d . . .
C29B C 0.8470(7) 0.3012(4) 0.5994(4) 0.063(4) Uani 1 1 d . . .
H29A H 0.8361 0.2694 0.5976 0.076 Uiso 1 1 calc R . .
C30B C 0.8541(7) 0.3251(4) 0.6461(4) 0.069(4) Uani 1 1 d . . .
H30A H 0.8481 0.3088 0.6754 0.083 Uiso 1 1 calc R . .
C31B C 0.8706(6) 0.3739(4) 0.6485(4) 0.070(4) Uani 1 1 d . . .
C32B C 0.8792(6) 0.3984(4) 0.6058(4) 0.058(3) Uani 1 1 d . . .
H32A H 0.8889 0.4304 0.6077 0.070 Uiso 1 1 calc R . .
C33B C 0.8735(6) 0.3749(4) 0.5579(4) 0.061(3) Uani 1 1 d . . .
C34B C 0.8823(6) 0.3993(4) 0.5136(4) 0.055(3) Uani 1 1 d . . .
H34A H 0.8952 0.4308 0.5148 0.065 Uiso 1 1 calc R . .
C35B C 0.8715(7) 0.3762(4) 0.4682(4) 0.056(3) Uani 1 1 d . . .
C36B C 0.8798(7) 0.3995(4) 0.4220(4) 0.070(4) Uani 1 1 d . . .
H36A H 0.8933 0.4309 0.4216 0.084 Uiso 1 1 calc R . .
C37B C 0.8735(7) 0.4006(4) 0.3289(4) 0.068(4) Uani 1 1 d . . .
H37A H 0.9134 0.4207 0.3344 0.082 Uiso 1 1 calc R . .
H37B H 0.8815 0.3784 0.3026 0.082 Uiso 1 1 calc R . .
N2B2 N 0.8129(5) 0.4304(3) 0.3108(3) 0.065(3) Uani 1 1 d . . .
H2A2 H 0.8234 0.4452 0.2824 0.078 Uiso 1 1 calc R . .
C38B C 0.7503(5) 0.4028(4) 0.2968(4) 0.062(4) Uani 1 1 d . . .
H38A H 0.7629 0.3714 0.2869 0.074 Uiso 1 1 calc R . .
H38B H 0.7242 0.4174 0.2682 0.074 Uiso 1 1 calc R . .
C39B C 0.7051(6) 0.3991(4) 0.3407(5) 0.083(4) Uani 1 1 d . . .
H39A H 0.6596 0.3882 0.3283 0.100 Uiso 1 1 calc R . .
H39B H 0.7250 0.3770 0.3658 0.100 Uiso 1 1 calc R . .
N3B2 N 0.7015(6) 0.4479(3) 0.3634(4) 0.064(3) Uani 1 1 d . . .
H3A2 H 0.6730 0.4632 0.3397 0.077 Uiso 1 1 calc R . .
C40B C 0.6620(9) 0.4489(5) 0.4073(5) 0.091(5) Uani 1 1 d . . .
H40A H 0.6486 0.4810 0.4139 0.109 Uiso 1 1 calc R . .
H40B H 0.6206 0.4303 0.4003 0.109 Uiso 1 1 calc R . .
C41B C 0.7011(8) 0.4308(5) 0.4497(5) 0.085(4) Uani 1 1 d . . .
H41A H 0.7449 0.4468 0.4547 0.102 Uiso 1 1 calc R . .
H41B H 0.7093 0.3975 0.4453 0.102 Uiso 1 1 calc R . .
N4B2 N 0.6607(6) 0.4388(3) 0.4961(3) 0.066(3) Uani 1 1 d . . .
C42B C 0.7067(7) 0.4292(5) 0.5459(4) 0.076(4) Uani 1 1 d . . .
H42A H 0.7133 0.3957 0.5513 0.091 Uiso 1 1 calc R . .
H42B H 0.7511 0.4441 0.5454 0.091 Uiso 1 1 calc R . .
C43B C 0.6682(8) 0.4504(5) 0.5861(5) 0.083(4) Uani 1 1 d . . .
H43A H 0.6587 0.4831 0.5780 0.100 Uiso 1 1 calc R . .
H43B H 0.6247 0.4343 0.5861 0.100 Uiso 1 1 calc R . .
N5B2 N 0.7047(6) 0.4476(3) 0.6366(4) 0.076(3) Uani 1 1 d . . .
H5A2 H 0.6775 0.4639 0.6560 0.091 Uiso 1 1 calc R . .
C44B C 0.7090(6) 0.3985(4) 0.6604(5) 0.087(5) Uani 1 1 d . . .
H44A H 0.6637 0.3872 0.6656 0.104 Uiso 1 1 calc R . .
H44B H 0.7297 0.3764 0.6388 0.104 Uiso 1 1 calc R . .
C45B C 0.7509(6) 0.4034(5) 0.7080(5) 0.084(5) Uani 1 1 d . . .
H45A H 0.7618 0.3724 0.7217 0.101 Uiso 1 1 calc R . .
H45B H 0.7249 0.4199 0.7314 0.101 Uiso 1 1 calc R . .
N6B2 N 0.8154(6) 0.4293(3) 0.7035(3) 0.066(3) Uani 1 1 d . . .
H6A2 H 0.8254 0.4450 0.7330 0.079 Uiso 1 1 calc R . .
C46B C 0.8721(7) 0.3999(4) 0.6977(4) 0.064(4) Uani 1 1 d . . .
H46A H 0.8757 0.3769 0.7247 0.077 Uiso 1 1 calc R . .
H46B H 0.9132 0.4190 0.7018 0.077 Uiso 1 1 calc R . .
Cu1A Cu 0.28661(10) 0.33994(5) 0.05208(5) 0.0585(5) Uani 1 1 d . . .
Cu2A Cu 0.30383(10) 0.63046(6) 0.05481(6) 0.0690(6) Uani 1 1 d . . .
Cu3A Cu 0.28180(10) 0.34027(6) -0.05258(6) 0.0639(6) Uani 1 1 d . . .
Cu4A Cu 0.29898(11) 0.63132(6) -0.05165(6) 0.0691(6) Uani 1 1 d . . .
O1A O 0.3529(5) 0.3326(3) 0.0032(2) 0.075(3) Uani 1 1 d . . .
O2A O 0.2429(5) 0.3777(3) -0.0018(2) 0.072(3) Uani 1 1 d . . .
O3A O 0.2597(5) 0.5967(3) -0.0005(3) 0.088(3) Uani 1 1 d . . .
O4A O 0.3693(5) 0.6437(3) 0.0062(2) 0.076(3) Uani 1 1 d . . .
C1A C 0.4090(5) 0.3541(4) 0.1552(4) 0.058(3) Uani 1 1 d . . .
C2A C 0.4049(6) 0.3564(4) 0.2072(4) 0.060(4) Uani 1 1 d . . .
H2B H 0.3998 0.3285 0.2247 0.072 Uiso 1 1 calc R . .
C3A C 0.4082(6) 0.3981(4) 0.2337(5) 0.069(4) Uani 1 1 d . . .
H3B H 0.4058 0.3983 0.2682 0.083 Uiso 1 1 calc R . .
C4A C 0.4153(5) 0.4414(4) 0.2067(4) 0.062(4) Uani 1 1 d . . .
N1A1 N 0.4168(5) 0.4826(3) 0.2326(3) 0.052(3) Uani 1 1 d . . .
C5A C 0.4215(6) 0.5211(4) 0.2089(4) 0.052(3) Uani 1 1 d . . .
C6A C 0.4287(7) 0.5689(5) 0.2359(5) 0.079(4) Uani 1 1 d . . .
H6B H 0.4325 0.5701 0.2709 0.094 Uiso 1 1 calc R . .
C7A C 0.4296(7) 0.6082(4) 0.2098(5) 0.072(4) Uani 1 1 d . . .
H7B H 0.4311 0.6365 0.2274 0.086 Uiso 1 1 calc R . .
C8A C 0.4283(6) 0.6104(4) 0.1563(4) 0.062(3) Uani 1 1 d . . .
C9A C 0.4262(6) 0.5690(4) 0.1302(4) 0.048(3) Uani 1 1 d . . .
H9B H 0.4267 0.5700 0.0955 0.058 Uiso 1 1 calc R . .
C10A C 0.4234(6) 0.5252(4) 0.1538(4) 0.055(3) Uani 1 1 d . . .
C11A C 0.4199(6) 0.4825(4) 0.1291(4) 0.051(3) Uani 1 1 d . . .
H11B H 0.4205 0.4822 0.0944 0.061 Uiso 1 1 calc R . .
C12A C 0.4153(6) 0.4393(3) 0.1546(4) 0.043(3) Uani 1 1 d . . .
C13A C 0.4128(4) 0.3964(4) 0.1304(4) 0.053(3) Uani 1 1 d . . .
H13B H 0.4137 0.3960 0.0957 0.064 Uiso 1 1 calc R . .
C14A C 0.4047(7) 0.3090(4) 0.1292(4) 0.067(4) Uani 1 1 d . . .
H14C H 0.4207 0.2844 0.1528 0.080 Uiso 1 1 calc R . .
H14D H 0.4349 0.3095 0.1028 0.080 Uiso 1 1 calc R . .
N2A1 N 0.3329(6) 0.2971(3) 0.1065(4) 0.070(3) Uani 1 1 d . . .
H2B1 H 0.3355 0.2682 0.0921 0.084 Uiso 1 1 calc R . .
C15A C 0.2793(7) 0.2930(3) 0.1436(4) 0.063(4) Uani 1 1 d . . .
H15C H 0.2460 0.2694 0.1314 0.076 Uiso 1 1 calc R . .
H15D H 0.3016 0.2823 0.1756 0.076 Uiso 1 1 calc R . .
C16A C 0.2424(5) 0.3382(4) 0.1517(4) 0.073(4) Uani 1 1 d . . .
H16C H 0.2048 0.3331 0.1719 0.088 Uiso 1 1 calc R . .
H16D H 0.2732 0.3615 0.1681 0.088 Uiso 1 1 calc R . .
N3A1 N 0.2168(5) 0.3531(3) 0.0995(3) 0.051(2) Uani 1 1 d . . .
H3B1 H 0.1819 0.3328 0.0900 0.061 Uiso 1 1 calc R . .
C17A C 0.1837(6) 0.3997(4) 0.0999(4) 0.054(3) Uani 1 1 d . . .
H17C H 0.1590 0.4023 0.1293 0.065 Uiso 1 1 calc R . .
H17D H 0.1509 0.4028 0.0703 0.065 Uiso 1 1 calc R . .
C18A C 0.2369(7) 0.4400(4) 0.1006(5) 0.070(4) Uani 1 1 d . . .
H18C H 0.2720 0.4358 0.1286 0.083 Uiso 1 1 calc R . .
H18D H 0.2586 0.4397 0.0697 0.083 Uiso 1 1 calc R . .
N4A1 N 0.2004(5) 0.4861(3) 0.1058(3) 0.054(3) Uani 1 1 d . . .
C19A C 0.2429(7) 0.5281(4) 0.1030(4) 0.059(4) Uani 1 1 d . . .
H19C H 0.2670 0.5271 0.0732 0.070 Uiso 1 1 calc R . .
H19D H 0.2763 0.5302 0.1323 0.070 Uiso 1 1 calc R . .
C20A C 0.1954(7) 0.5696(4) 0.1008(5) 0.069(4) Uani 1 1 d . . .
H20C H 0.1674 0.5677 0.1286 0.083 Uiso 1 1 calc R . .
H20D H 0.1651 0.5684 0.0698 0.083 Uiso 1 1 calc R . .
N5A1 N 0.2341(6) 0.6167(3) 0.1037(3) 0.073(3) Uani 1 1 d . . .
H5B1 H 0.2009 0.6387 0.0965 0.088 Uiso 1 1 calc R . .
C21A C 0.2623(6) 0.6272(4) 0.1560(4) 0.088(5) Uani 1 1 d . . .
H21C H 0.2909 0.6016 0.1702 0.106 Uiso 1 1 calc R . .
H21D H 0.2261 0.6330 0.1772 0.106 Uiso 1 1 calc R . .
C22A C 0.3040(6) 0.6710(3) 0.1498(4) 0.072(4) Uani 1 1 d . . .
H22C H 0.2726 0.6966 0.1403 0.087 Uiso 1 1 calc R . .
H22D H 0.3280 0.6789 0.1823 0.087 Uiso 1 1 calc R . .
N6A1 N 0.3555(6) 0.6689(4) 0.1122(4) 0.077(3) Uani 1 1 d . . .
H6B1 H 0.3587 0.6986 0.1002 0.092 Uiso 1 1 calc R . .
C23A C 0.4267(7) 0.6546(4) 0.1312(4) 0.063(4) Uani 1 1 d . . .
H23C H 0.4542 0.6527 0.1032 0.075 Uiso 1 1 calc R . .
H23D H 0.4468 0.6784 0.1543 0.075 Uiso 1 1 calc R . .
C24A C 0.3987(5) 0.3536(4) -0.1423(4) 0.068(4) Uani 1 1 d . . .
C25A C 0.3946(8) 0.3567(4) -0.1957(4) 0.078(4) Uani 1 1 d . . .
H25B H 0.3883 0.3292 -0.2146 0.093 Uiso 1 1 calc R . .
C26A C 0.3997(7) 0.3992(4) -0.2205(4) 0.065(4) Uani 1 1 d . . .
H26B H 0.4022 0.4002 -0.2550 0.078 Uiso 1 1 calc R . .
C27A C 0.4010(6) 0.4399(3) -0.1925(4) 0.050(3) Uani 1 1 d . . .
N1A2 N 0.4086(5) 0.4822(3) -0.2186(3) 0.053(3) Uani 1 1 d . . .
C28A C 0.4137(6) 0.5221(4) -0.1910(4) 0.045(3) Uani 1 1 d . . .
C29A C 0.4163(5) 0.5667(4) -0.2182(4) 0.060(3) Uani 1 1 d . . .
H29B H 0.4162 0.5671 -0.2530 0.072 Uiso 1 1 calc R . .
C30A C 0.4187(6) 0.6073(4) -0.1915(4) 0.054(3) Uani 1 1 d . . .
H30B H 0.4206 0.6355 -0.2087 0.065 Uiso 1 1 calc R . .
C31A C 0.4186(4) 0.6088(4) -0.1395(4) 0.057(3) Uani 1 1 d . . .
C32A C 0.4111(6) 0.5679(3) -0.1129(4) 0.051(3) Uani 1 1 d . . .
H32B H 0.4080 0.5691 -0.0785 0.061 Uiso 1 1 calc R . .
C33A C 0.4083(7) 0.5241(4) -0.1383(4) 0.054(3) Uani 1 1 d . . .
C34A C 0.4075(7) 0.4822(3) -0.1128(4) 0.057(4) Uani 1 1 d . . .
H34B H 0.4100 0.4820 -0.0779 0.069 Uiso 1 1 calc R . .
C35A C 0.4031(6) 0.4400(4) -0.1392(4) 0.046(3) Uani 1 1 d . . .
C36A C 0.3997(6) 0.3952(4) -0.1168(4) 0.057(3) Uani 1 1 d . . .
H36B H 0.3979 0.3939 -0.0822 0.068 Uiso 1 1 calc R . .
C37A C 0.3921(7) 0.3067(4) -0.1152(4) 0.059(3) Uani 1 1 d . . .
H37C H 0.4064 0.2815 -0.1363 0.071 Uiso 1 1 calc R . .
H37D H 0.4230 0.3068 -0.0844 0.071 Uiso 1 1 calc R . .
N2A2 N 0.3200(7) 0.2965(3) -0.1024(4) 0.082(4) Uani 1 1 d . . .
H2B2 H 0.3219 0.2675 -0.0877 0.099 Uiso 1 1 calc R . .
C38A C 0.2654(8) 0.2932(3) -0.1457(4) 0.075(4) Uani 1 1 d . . .
H38C H 0.2315 0.2702 -0.1381 0.090 Uiso 1 1 calc R . .
H38D H 0.2854 0.2826 -0.1753 0.090 Uiso 1 1 calc R . .
C39A C 0.2311(6) 0.3400(4) -0.1565(4) 0.076(4) Uani 1 1 d . . .
H39C H 0.2631 0.3628 -0.1676 0.091 Uiso 1 1 calc R . .
H39D H 0.1927 0.3370 -0.1822 0.091 Uiso 1 1 calc R . .
N3A2 N 0.2076(6) 0.3544(3) -0.1074(3) 0.068(3) Uani 1 1 d . . .
H3B2 H 0.1734 0.3339 -0.1024 0.082 Uiso 1 1 calc R . .
C40A C 0.1739(7) 0.4006(4) -0.1125(5) 0.074(4) Uani 1 1 d . . .
H40C H 0.1439 0.4041 -0.0862 0.089 Uiso 1 1 calc R . .
H40D H 0.1459 0.4020 -0.1446 0.089 Uiso 1 1 calc R . .
C41A C 0.2253(7) 0.4416(4) -0.1093(4) 0.058(4) Uani 1 1 d . . .
H41C H 0.2527 0.4411 -0.0769 0.069 Uiso 1 1 calc R . .
H41D H 0.2559 0.4382 -0.1353 0.069 Uiso 1 1 calc R . .
N4A2 N 0.1894(6) 0.4851(3) -0.1155(3) 0.063(3) Uani 1 1 d . . .
C42A C 0.2337(7) 0.5299(4) -0.1095(5) 0.070(4) Uani 1 1 d . . .
H42C H 0.2620 0.5296 -0.0775 0.084 Uiso 1 1 calc R . .
H42D H 0.2632 0.5320 -0.1363 0.084 Uiso 1 1 calc R . .
C43A C 0.1844(8) 0.5712(4) -0.1120(5) 0.079(4) Uani 1 1 d . . .
H43C H 0.1565 0.5698 -0.0842 0.095 Uiso 1 1 calc R . .
H43D H 0.1544 0.5704 -0.1432 0.095 Uiso 1 1 calc R . .
N5A2 N 0.2285(6) 0.6178(3) -0.1088(3) 0.069(3) Uani 1 1 d . . .
H5B2 H 0.1968 0.6408 -0.1060 0.082 Uiso 1 1 calc R . .
C44A C 0.2525(4) 0.6273(4) -0.1572(4) 0.070(4) Uani 1 1 d . . .
H44C H 0.2143 0.6328 -0.1826 0.083 Uiso 1 1 calc R . .
H44D H 0.2794 0.6012 -0.1677 0.083 Uiso 1 1 calc R . .
C45A C 0.2956(6) 0.6707(3) -0.1488(4) 0.062(4) Uani 1 1 d . . .
H45C H 0.3218 0.6750 -0.1772 0.074 Uiso 1 1 calc R . .
H45D H 0.2658 0.6978 -0.1473 0.074 Uiso 1 1 calc R . .
N6A2 N 0.3436(6) 0.6690(4) -0.1018(4) 0.082(4) Uani 1 1 d . . .
H6B2 H 0.3469 0.6989 -0.0897 0.098 Uiso 1 1 calc R . .
C46A C 0.4140(8) 0.6550(4) -0.1120(4) 0.062(4) Uani 1 1 d . . .
H46C H 0.4427 0.6531 -0.0803 0.075 Uiso 1 1 calc R . .
H46D H 0.4326 0.6796 -0.1318 0.075 Uiso 1 1 calc R . .
N1 N 0.7636(6) 0.5328(4) 0.2473(4) 0.064(3) Uani 1 1 d . . .
O11 O 0.7433(5) 0.5344(3) 0.2899(3) 0.066(2) Uani 1 1 d . . .
O12 O 0.7855(5) 0.5692(3) 0.2290(3) 0.079(3) Uani 1 1 d . . .
O13 O 0.7649(5) 0.4952(3) 0.2243(3) 0.082(3) Uani 1 1 d . . .
N2 N 0.7589(6) 0.5311(5) 0.7587(4) 0.070(3) Uani 1 1 d . . .
O21 O 0.7452(5) 0.5317(3) 0.7111(3) 0.077(3) Uani 1 1 d . . .
O22 O 0.7579(6) 0.4931(3) 0.7813(3) 0.088(3) Uani 1 1 d . . .
O23 O 0.7767(5) 0.5678(3) 0.7821(3) 0.084(3) Uani 1 1 d . . .
N3 N 0.2563(7) 0.7328(5) 0.0011(7) 0.106(5) Uani 1 1 d . . .
O31 O 0.2502(6) 0.7108(4) 0.0414(5) 0.131(5) Uani 1 1 d . . .
O32 O 0.2477(8) 0.7100(5) -0.0391(6) 0.157(6) Uani 1 1 d . . .
O33 O 0.2642(7) 0.7765(5) 0.0023(5) 0.145(5) Uani 1 1 d . . .
N4 N 0.6175(11) 0.5555(6) 0.4971(5) 0.101(5) Uani 1 1 d . . .
O41 O 0.6762(7) 0.5370(3) 0.5015(4) 0.088(3) Uani 1 1 d . . .
O42 O 0.6088(6) 0.5994(4) 0.4989(4) 0.108(4) Uani 1 1 d . . .
O43 O 0.5687(9) 0.5273(6) 0.4908(6) 0.151(6) Uani 1 1 d . . .
N5 N -0.0808(10) 0.5037(8) -0.1970(8) 0.132(7) Uani 1 1 d . . .
O51 O -0.0777(6) 0.5117(4) -0.1498(4) 0.102(3) Uani 1 1 d . . .
O52 O -0.0764(8) 0.5247(6) -0.2296(6) 0.156(7) Uani 1 1 d . . .
O53 O -0.0955(8) 0.4570(9) -0.2064(6) 0.185(7) Uani 1 1 d . . .
N6 N 0.8210(6) 0.7731(5) 0.5059(6) 0.090(4) Uani 1 1 d . . .
O61 O 0.8330(6) 0.8177(4) 0.5071(4) 0.115(4) Uani 1 1 d . . .
O62 O 0.8143(5) 0.7513(4) 0.5466(4) 0.097(3) Uani 1 1 d . . .
O63 O 0.8107(5) 0.7526(3) 0.4627(4) 0.094(3) Uani 1 1 d . . .
N7 N 0.0733(10) 0.4917(9) -0.2368(9) 0.057(6) Uani 0.50 1 d P . .
O71 O 0.0816(14) 0.5252(12) -0.2549(11) 0.171(17) Uani 0.50 1 d P . .
O72 O 0.0698(7) 0.4879(5) -0.1870(5) 0.044(4) Uani 0.50 1 d P . .
O73 O 0.0649(11) 0.4630(11) -0.2614(8) 0.122(10) Uani 0.50 1 d P . .
N7' N 0.872(2) 0.2830(13) 0.2483(13) 0.135(11) Uani 0.50 1 d PU . .
O71' O 0.815(3) 0.295(2) 0.244(2) 0.45(6) Uani 0.50 1 d P . .
O72' O 0.920(2) 0.302(2) 0.2233(14) 0.28(3) Uani 0.50 1 d P . .
O73' O 0.8663(11) 0.2410(6) 0.2844(7) 0.090(6) Uani 0.50 1 d P . .
N8 N 0.1206(13) 0.4893(7) -0.0098(7) 0.181(11) Uani 1 1 d D . .
O81 O 0.1895(12) 0.4901(9) -0.0063(7) 0.220(11) Uani 1 1 d D . .
O82 O 0.0851(7) 0.4887(6) 0.0314(7) 0.168(6) Uani 1 1 d D . .
O83 O 0.0796(8) 0.4905(6) -0.0556(6) 0.165(6) Uani 1 1 d D . .
OW7 O 0.8596(4) 0.2072(2) 0.5136(2) 0.056(2) Uani 1 1 d . . .
OW8 O 0.8381(5) 0.5188(3) 0.5050(3) 0.078(3) Uani 1 1 d . . .
OW9 O 0.4200(5) 0.4926(3) -0.3221(3) 0.076(3) Uani 1 1 d . . .
OW10 O 0.3832(6) 0.7744(4) -0.0863(6) 0.154(5) Uani 1 1 d . . .
OW11 O 0.4240(8) 0.4947(4) 0.3357(3) 0.141(5) Uani 1 1 d . . .
OW12 O -0.0988(6) 0.6427(5) 0.0098(4) 0.142(5) Uani 1 1 d . . .
OW13 O 0.3630(4) 0.4259(3) -0.3843(3) 0.070(2) Uani 1 1 d . . .
OW14 O 0.9871(5) 0.4986(3) 0.6017(3) 0.079(3) Uani 1 1 d . . .
OW15 O 0.3460(6) 0.5153(3) 0.0029(3) 0.098(3) Uani 1 1 d . . .
OW16 O 0.0280(8) 0.8085(4) 0.5355(5) 0.155(5) Uani 1 1 d . . .
OW17 O 0.4061(9) 0.4258(4) 0.0073(4) 0.190(7) Uani 1 1 d D . .
OW18 O 0.4128(7) 0.3357(4) -0.3940(4) 0.144(5) Uani 1 1 d . . .
OW19 O 0.4605(7) 0.6073(6) 0.5017(6) 0.192(7) Uani 1 1 d . . .
OW20 O 0.3841(9) 0.4115(6) 0.3831(5) 0.193(7) Uani 1 1 d . . .
OW21 O 0.1038(10) 0.2756(6) -0.1067(6) 0.218(8) Uani 1 1 d . . .
OW22 O 0.1954(9) 0.2235(6) -0.2719(6) 0.197(7) Uani 1 1 d . . .
OW23 O 0.6607(8) 0.2879(5) 0.6302(6) 0.181(6) Uani 1 1 d . . .
OW24 O 0.4464(8) 0.6514(6) 0.3996(7) 0.223(8) Uani 1 1 d . . .
OW25 O 0.1243(9) 0.6243(8) -0.0074(5) 0.225(9) Uani 1 1 d . . .
OW26 O 0.7907(13) 0.7714(9) 0.7284(9) 0.129(8) Uiso 0.50 1 d P . .
OW27 O 0.4225(11) 0.7322(5) 0.0109(9) 0.274(12) Uani 1 1 d . . .
OW28 O 0.1252(8) 0.6908(5) -0.1229(9) 0.242(10) Uani 1 1 d . . .
OW29 O 0.9204(15) 0.7531(8) 0.7856(6) 0.310(13) Uani 1 1 d . . .
OW30 O 0.9702(12) 0.8222(8) 0.6852(8) 0.120(7) Uiso 0.50 1 d P . .
OW31 O 0.8403(12) 0.7928(7) 0.6387(8) 0.268(11) Uani 1 1 d . . .
OW32 O 0.0886(12) 0.2582(8) -0.2214(7) 0.251(9) Uani 1 1 d . . .
OW35 O 0.0806(12) 0.6009(9) -0.2058(8) 0.132(8) Uiso 0.50 1 d P . .
OW36 O -0.0053(16) 0.6012(11) -0.1456(11) 0.174(11) Uiso 0.50 1 d P . .
OW1 O 0.4032(7) 0.2864(5) -0.3050(5) 0.098(4) Uiso 0.70 1 d P . .
OW1' O 0.4974(15) 0.2914(10) -0.2987(10) 0.081(9) Uiso 0.30 1 d P . .
OW3 O 0.5351(9) 0.4335(7) -0.0116(6) 0.223(7) Uani 1 1 d DU . .
OW2 O 0.3299(14) 0.2180(9) -0.2314(9) 0.145(9) Uiso 0.50 1 d P . .
OW5 O 0.9689(10) 0.5016(9) 0.4958(9) 0.115(7) Uiso 0.50 1 d P . .
OW33 O 0.0317(13) 0.3795(9) -0.2037(9) 0.140(9) Uiso 0.50 1 d P . .
OW34 O 0.1256(13) 0.6889(9) 0.1024(9) 0.135(8) Uiso 0.50 1 d P . .
OW6 O -0.0214(17) 0.4285(12) -0.0933(11) 0.224(12) Uiso 0.60 1 d P . .
OW6* O 0.003(2) 0.5861(18) -0.0395(18) 0.228(19) Uiso 0.40 1 d P . .
OW4 O 1.0734(13) 0.8191(9) 0.6487(9) 0.132(8) Uiso 0.50 1 d P . .
OW37 O 0.4235(14) 0.2366(10) 0.0064(10) 0.154(9) Uiso 0.50 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1B 0.0854(15) 0.0461(10) 0.0405(9) -0.0018(7) 0.0047(9) 0.0035(9)
Cu2B 0.0960(16) 0.0492(10) 0.0450(10) -0.0002(8) 0.0099(9) 0.0014(10)
Cu3B 0.0892(15) 0.0440(10) 0.0385(9) -0.0023(7) 0.0041(9) 0.0033(9)
Cu4B 0.1060(17) 0.0484(10) 0.0492(10) 0.0078(8) 0.0104(10) -0.0016(10)
O1B 0.092(7) 0.045(4) 0.044(4) -0.007(3) 0.012(4) 0.003(4)
O2B 0.090(7) 0.044(4) 0.035(4) 0.001(3) 0.007(4) 0.004(4)
O3B 0.088(7) 0.047(4) 0.042(4) 0.003(3) 0.010(4) 0.001(4)
O4B 0.097(7) 0.058(5) 0.042(4) 0.008(4) 0.015(4) -0.004(5)
C1B 0.047(8) 0.053(8) 0.052(7) 0.000(6) 0.003(6) 0.010(6)
C2B 0.065(9) 0.055(8) 0.042(7) 0.012(6) 0.003(6) -0.014(6)
C3B 0.082(10) 0.045(7) 0.033(7) 0.004(5) 0.008(6) -0.018(6)
C4B 0.056(9) 0.034(7) 0.063(8) -0.005(6) 0.003(6) 0.002(5)
N1B1 0.082(8) 0.040(5) 0.062(7) -0.011(5) 0.010(6) -0.007(5)
C5B 0.079(10) 0.045(7) 0.048(7) 0.005(6) 0.007(6) -0.012(6)
C6B 0.077(11) 0.060(8) 0.085(10) -0.040(8) 0.012(8) 0.002(7)
C7B 0.089(11) 0.087(11) 0.029(7) 0.004(7) 0.013(7) -0.019(8)
C8B 0.088(10) 0.037(7) 0.038(7) -0.005(6) 0.009(6) -0.020(6)
C9B 0.085(11) 0.046(7) 0.071(9) 0.011(7) 0.022(7) 0.000(7)
C10B 0.060(9) 0.048(7) 0.060(8) 0.011(6) 0.006(6) 0.000(6)
C11B 0.078(10) 0.050(7) 0.037(7) -0.014(6) 0.012(6) -0.010(6)
C12B 0.098(11) 0.042(7) 0.030(6) -0.008(5) 0.006(6) 0.013(6)
C13B 0.085(10) 0.024(5) 0.036(6) 0.008(5) 0.010(6) 0.016(5)
C14B 0.073(11) 0.054(7) 0.040(7) 0.002(5) 0.011(6) 0.000(7)
N2B1 0.084(9) 0.065(7) 0.044(6) -0.003(5) -0.013(6) -0.001(6)
C15B 0.079(11) 0.060(8) 0.051(7) 0.001(6) -0.005(7) -0.002(8)
C16B 0.115(13) 0.042(7) 0.033(6) -0.001(5) 0.000(7) 0.004(7)
N3B1 0.093(8) 0.043(5) 0.046(6) -0.010(4) 0.000(5) -0.004(5)
C17B 0.094(11) 0.045(7) 0.044(7) -0.006(5) 0.014(7) -0.004(7)
C18B 0.089(10) 0.032(6) 0.047(7) 0.004(5) 0.009(6) -0.002(6)
N4B1 0.123(9) 0.035(5) 0.030(5) 0.000(4) 0.006(5) 0.001(5)
C19B 0.100(11) 0.035(6) 0.054(7) -0.002(6) 0.008(7) -0.019(7)
C20B 0.079(10) 0.048(7) 0.076(9) -0.011(7) 0.014(7) -0.012(7)
N5B1 0.102(9) 0.054(6) 0.042(6) 0.004(5) 0.017(5) 0.005(6)
C21B 0.113(14) 0.077(10) 0.061(9) -0.007(7) 0.019(9) 0.006(9)
C22B 0.111(13) 0.056(9) 0.060(8) 0.005(6) 0.014(8) -0.010(8)
N6B1 0.078(9) 0.069(7) 0.043(6) -0.003(5) 0.007(5) -0.001(6)
C23B 0.107(14) 0.065(9) 0.065(9) -0.017(7) 0.011(8) 0.011(8)
C24B 0.106(12) 0.059(8) 0.029(6) -0.003(6) 0.007(6) -0.002(7)
C25B 0.148(15) 0.042(8) 0.047(8) -0.013(6) -0.001(8) 0.013(8)
C26B 0.090(11) 0.042(7) 0.052(8) -0.004(6) 0.009(7) -0.006(7)
C27B 0.088(10) 0.049(7) 0.025(6) 0.002(5) 0.011(6) 0.003(6)
N1B2 0.078(9) 0.056(6) 0.067(7) -0.005(6) 0.007(6) 0.000(6)
C28B 0.089(10) 0.035(7) 0.036(7) -0.006(5) 0.006(6) 0.000(6)
C29B 0.098(11) 0.041(7) 0.052(8) 0.008(6) 0.016(7) -0.013(7)
C30B 0.121(12) 0.024(6) 0.063(8) 0.017(6) 0.009(8) 0.002(7)
C31B 0.124(13) 0.055(8) 0.030(7) 0.006(6) 0.013(7) -0.014(8)
C32B 0.088(10) 0.040(7) 0.045(7) -0.015(6) 0.003(7) -0.010(6)
C33B 0.069(10) 0.048(8) 0.063(8) 0.011(6) -0.009(7) 0.000(6)
C34B 0.083(10) 0.030(6) 0.049(7) 0.000(5) -0.003(6) -0.005(6)
C35B 0.088(10) 0.047(7) 0.035(7) 0.001(6) 0.010(6) 0.003(7)
C36B 0.118(12) 0.038(7) 0.052(8) 0.008(6) 0.001(7) -0.009(7)
C37B 0.095(11) 0.052(7) 0.058(8) 0.011(6) 0.011(7) 0.018(7)
N2B2 0.104(10) 0.042(6) 0.050(6) -0.002(5) 0.009(6) 0.002(6)
C38B 0.085(11) 0.039(7) 0.059(8) -0.013(6) -0.005(7) 0.002(7)
C39B 0.124(13) 0.063(9) 0.062(9) 0.006(7) 0.003(9) -0.008(9)
N3B2 0.100(9) 0.047(6) 0.050(6) 0.002(5) 0.031(6) -0.002(6)
C40B 0.137(15) 0.064(9) 0.069(10) 0.009(7) -0.005(10) -0.003(9)
C41B 0.085(12) 0.072(9) 0.098(11) 0.013(8) 0.011(10) 0.009(8)
N4B2 0.089(9) 0.079(7) 0.035(6) 0.001(5) 0.020(6) 0.003(6)
C42B 0.096(12) 0.064(8) 0.065(9) 0.008(7) -0.005(8) 0.015(8)
C43B 0.107(13) 0.070(9) 0.072(10) 0.001(7) 0.002(9) -0.004(9)
N5B2 0.080(9) 0.062(7) 0.084(8) 0.020(6) 0.000(6) 0.002(6)
C44B 0.115(13) 0.070(9) 0.068(9) 0.000(7) -0.024(9) -0.020(9)
C45B 0.130(15) 0.053(8) 0.074(10) 0.030(7) 0.031(10) 0.001(9)
N6B2 0.098(10) 0.048(6) 0.053(6) 0.013(5) 0.011(6) 0.016(7)
C46B 0.096(12) 0.044(7) 0.052(8) 0.019(6) 0.004(7) -0.016(7)
Cu1A 0.0875(15) 0.0465(10) 0.0423(9) 0.0005(7) 0.0106(9) -0.0036(9)
Cu2A 0.1056(17) 0.0533(11) 0.0492(10) 0.0011(8) 0.0134(10) 0.0110(10)
Cu3A 0.0980(16) 0.0496(10) 0.0453(10) 0.0004(8) 0.0127(10) -0.0045(10)
Cu4A 0.1050(17) 0.0538(11) 0.0500(10) 0.0000(8) 0.0156(10) 0.0062(10)
O1A 0.097(7) 0.099(7) 0.032(4) -0.001(4) 0.024(4) 0.001(5)
O2A 0.106(7) 0.074(5) 0.037(4) 0.000(4) 0.010(4) -0.002(5)
O3A 0.129(9) 0.081(6) 0.056(5) 0.002(4) 0.018(5) -0.002(6)
O4A 0.109(8) 0.088(6) 0.036(4) 0.001(4) 0.034(5) 0.004(5)
C1A 0.079(10) 0.044(8) 0.049(8) -0.002(6) 0.000(6) -0.003(6)
C2A 0.096(11) 0.043(7) 0.038(7) 0.004(5) -0.011(6) -0.013(7)
C3A 0.079(11) 0.049(8) 0.074(8) 0.004(7) -0.014(7) 0.002(7)
C4A 0.090(11) 0.050(8) 0.044(7) 0.012(6) -0.003(7) -0.010(7)
N1A1 0.083(8) 0.027(5) 0.048(5) 0.009(5) 0.014(5) 0.004(5)
C5A 0.068(10) 0.053(8) 0.034(6) -0.016(6) 0.002(6) 0.002(6)
C6A 0.100(12) 0.086(11) 0.048(7) -0.003(7) 0.000(7) 0.013(9)
C7A 0.126(13) 0.027(7) 0.062(9) -0.008(6) 0.011(8) 0.020(7)
C8A 0.089(11) 0.040(8) 0.056(8) 0.007(6) 0.009(7) -0.005(7)
C9A 0.058(9) 0.039(7) 0.049(7) 0.002(6) 0.006(6) -0.002(6)
C10A 0.063(9) 0.055(8) 0.044(7) -0.011(6) -0.011(6) 0.006(6)
C11A 0.073(10) 0.039(7) 0.041(6) -0.002(5) 0.005(6) 0.003(6)
C12A 0.066(9) 0.015(6) 0.047(7) -0.007(5) 0.009(6) -0.004(5)
C13A 0.050(9) 0.061(8) 0.050(7) 0.009(6) 0.009(6) 0.005(6)
C14A 0.098(12) 0.062(9) 0.042(7) 0.012(6) 0.011(7) 0.021(8)
N2A1 0.098(10) 0.041(6) 0.068(7) -0.002(5) -0.006(7) -0.005(6)
C15A 0.086(11) 0.064(9) 0.039(7) 0.012(6) 0.003(7) -0.027(8)
C16A 0.146(14) 0.053(8) 0.023(6) 0.010(5) 0.021(7) -0.020(8)
N3A1 0.056(7) 0.045(6) 0.053(6) -0.005(4) 0.008(5) -0.016(5)
C17A 0.063(9) 0.051(7) 0.048(7) -0.002(5) 0.006(6) -0.008(6)
C18A 0.072(10) 0.070(9) 0.069(8) -0.001(7) 0.015(7) -0.012(8)
N4A1 0.070(8) 0.047(6) 0.047(6) 0.006(4) 0.015(5) -0.004(5)
C19A 0.077(10) 0.058(8) 0.043(7) 0.001(6) 0.017(6) 0.013(7)
C20A 0.086(11) 0.063(9) 0.060(8) 0.000(6) 0.013(7) 0.008(8)
N5A1 0.115(10) 0.053(7) 0.055(7) 0.003(5) 0.021(6) 0.027(6)
C21A 0.178(16) 0.045(8) 0.043(8) -0.006(6) 0.018(8) 0.007(9)
C22A 0.121(13) 0.044(8) 0.051(8) -0.007(6) 0.000(8) 0.010(8)
N6A1 0.124(11) 0.057(7) 0.053(6) -0.002(5) 0.021(7) 0.004(7)
C23A 0.080(11) 0.043(7) 0.064(8) -0.014(6) 0.003(7) 0.006(7)
C24A 0.112(12) 0.042(7) 0.058(8) -0.001(6) 0.044(8) -0.003(7)
C25A 0.149(14) 0.039(7) 0.046(8) 0.002(6) 0.011(8) -0.021(8)
C26A 0.100(11) 0.068(9) 0.028(6) -0.005(6) 0.017(6) -0.005(8)
C27A 0.093(10) 0.031(6) 0.029(6) -0.005(5) 0.025(6) -0.002(6)
N1A2 0.092(8) 0.041(6) 0.031(5) 0.001(4) 0.023(5) 0.002(5)
C28A 0.047(8) 0.058(8) 0.033(7) -0.004(5) 0.014(5) -0.008(6)
C29A 0.077(10) 0.044(7) 0.058(7) 0.001(6) 0.004(7) 0.005(6)
C30A 0.081(10) 0.036(7) 0.044(7) 0.010(5) 0.004(6) -0.004(6)
C31A 0.105(11) 0.032(6) 0.033(7) -0.004(5) -0.002(6) -0.006(6)
C32A 0.093(10) 0.037(7) 0.024(6) -0.003(5) 0.009(6) 0.007(6)
C33A 0.085(10) 0.040(7) 0.038(7) -0.002(5) 0.007(6) -0.012(6)
C34A 0.107(11) 0.029(6) 0.034(6) 0.004(5) 0.002(6) -0.010(6)
C35A 0.067(9) 0.042(7) 0.030(6) 0.001(5) 0.009(5) 0.002(6)
C36A 0.067(10) 0.065(8) 0.041(7) -0.001(6) 0.020(6) -0.010(7)
C37A 0.080(11) 0.048(7) 0.053(7) -0.010(6) 0.021(7) 0.011(7)
N2A2 0.138(12) 0.051(6) 0.059(7) -0.009(5) 0.013(8) -0.006(7)
C38A 0.143(14) 0.038(7) 0.045(7) -0.015(6) 0.016(8) -0.027(8)
C39A 0.128(13) 0.068(9) 0.032(7) -0.013(6) 0.009(7) -0.021(8)
N3A2 0.101(9) 0.049(6) 0.059(6) -0.004(5) 0.022(6) -0.012(6)
C40A 0.084(11) 0.069(9) 0.071(9) 0.008(7) 0.020(8) -0.002(8)
C41A 0.091(10) 0.044(7) 0.031(6) -0.005(5) -0.023(6) -0.017(7)
N4A2 0.093(9) 0.050(6) 0.045(6) 0.006(5) 0.000(5) -0.005(6)
C42A 0.084(11) 0.047(8) 0.081(9) 0.011(6) 0.019(8) -0.011(7)
C43A 0.119(13) 0.045(8) 0.077(9) 0.010(7) 0.033(8) 0.014(8)
N5A2 0.106(9) 0.045(6) 0.053(6) 0.010(5) -0.003(6) 0.016(6)
C44A 0.124(13) 0.045(7) 0.039(7) 0.011(6) 0.008(7) 0.021(8)
C45A 0.074(10) 0.068(9) 0.044(7) 0.002(6) 0.007(7) 0.013(7)
N6A2 0.124(11) 0.051(6) 0.071(7) -0.002(5) 0.011(8) 0.014(7)
C46A 0.110(13) 0.041(7) 0.040(7) -0.008(5) 0.022(7) -0.007(7)
N1 0.096(10) 0.039(7) 0.056(8) 0.014(6) -0.002(6) -0.002(6)
O11 0.093(7) 0.063(5) 0.041(5) 0.013(4) 0.003(5) -0.001(5)
O12 0.120(8) 0.076(6) 0.040(5) 0.002(4) 0.002(5) -0.009(6)
O13 0.125(9) 0.062(6) 0.059(5) 0.000(5) 0.017(5) -0.004(6)
N2 0.069(9) 0.097(10) 0.045(7) 0.011(7) 0.013(6) 0.013(7)
O21 0.097(8) 0.065(6) 0.068(6) -0.011(4) 0.006(5) -0.005(5)
O22 0.138(10) 0.073(6) 0.056(6) 0.016(5) 0.034(6) 0.010(6)
O23 0.118(8) 0.083(7) 0.049(5) -0.020(5) 0.006(5) -0.002(6)
N3 0.103(12) 0.031(8) 0.181(17) 0.009(9) -0.007(11) 0.019(7)
O31 0.121(10) 0.098(9) 0.176(12) 0.066(9) 0.024(8) 0.026(7)
O32 0.179(14) 0.122(11) 0.162(12) -0.052(10) -0.015(10) 0.043(10)
O33 0.137(12) 0.113(11) 0.182(13) 0.002(9) -0.003(9) -0.001(9)
N4 0.134(18) 0.078(12) 0.093(10) 0.012(8) 0.025(10) 0.016(12)
O41 0.097(9) 0.055(6) 0.110(8) -0.011(5) -0.001(7) -0.005(6)
O42 0.130(10) 0.082(8) 0.113(8) -0.024(6) 0.005(7) 0.036(7)
O43 0.140(14) 0.129(12) 0.180(14) 0.028(9) -0.001(10) -0.023(10)
N5 0.132(16) 0.136(16) 0.116(17) 0.016(14) -0.047(13) 0.025(13)
O51 0.101(9) 0.133(9) 0.069(7) -0.018(6) 0.004(6) -0.009(7)
O52 0.149(13) 0.195(16) 0.114(11) 0.071(10) -0.032(9) 0.047(11)
O53 0.132(13) 0.27(2) 0.149(13) -0.014(14) -0.030(9) -0.008(15)
N6 0.085(10) 0.066(9) 0.116(12) 0.006(9) 0.003(8) -0.011(7)
O61 0.159(11) 0.067(7) 0.118(8) -0.001(6) 0.004(7) -0.029(7)
O62 0.123(9) 0.085(7) 0.083(7) 0.012(6) 0.007(6) -0.004(6)
O63 0.109(9) 0.075(7) 0.103(8) -0.019(6) 0.030(7) -0.014(6)
N7 0.034(14) 0.074(16) 0.060(17) -0.015(13) -0.004(12) 0.016(12)
O71 0.13(2) 0.23(3) 0.17(3) 0.17(3) 0.11(2) 0.10(2)
O72 0.036(10) 0.076(10) 0.018(8) -0.004(6) -0.002(6) 0.001(8)
O73 0.068(16) 0.21(3) 0.089(16) -0.079(19) -0.003(12) 0.049(17)
N7' 0.15(2) 0.144(18) 0.106(16) -0.078(15) -0.015(16) -0.045(16)
O71' 0.47(9) 0.43(8) 0.37(6) -0.31(6) -0.34(7) 0.36(7)
O72' 0.18(4) 0.49(8) 0.15(3) -0.01(4) 0.01(3) -0.14(5)
O73' 0.133(18) 0.060(11) 0.078(12) -0.021(10) 0.007(11) 0.001(11)
N8 0.31(4) 0.130(15) 0.102(16) 0.032(12) 0.04(2) -0.02(2)
O81 0.22(2) 0.28(2) 0.149(15) 0.071(13) -0.025(16) -0.09(2)
O82 0.118(12) 0.246(19) 0.141(13) 0.038(12) 0.016(10) 0.016(11)
O83 0.171(14) 0.220(16) 0.104(10) 0.003(10) 0.009(10) -0.020(12)
OW7 0.079(6) 0.039(4) 0.049(4) -0.001(3) 0.000(4) -0.003(4)
OW8 0.105(8) 0.055(5) 0.074(6) -0.002(4) 0.014(5) 0.009(5)
OW9 0.122(8) 0.069(5) 0.037(4) -0.002(4) 0.004(5) -0.003(5)
OW10 0.120(10) 0.103(9) 0.234(14) -0.044(9) -0.015(9) 0.027(8)
OW11 0.255(16) 0.113(8) 0.051(6) -0.025(6) -0.007(7) 0.031(9)
OW12 0.131(11) 0.180(13) 0.110(8) -0.007(8) -0.008(7) -0.041(9)
OW13 0.069(6) 0.066(5) 0.075(5) -0.001(4) 0.004(5) 0.005(5)
OW14 0.107(8) 0.065(5) 0.062(5) -0.011(4) 0.000(5) 0.009(5)
OW15 0.131(9) 0.107(8) 0.057(6) -0.021(5) 0.017(6) -0.001(6)
OW16 0.212(15) 0.094(8) 0.160(11) -0.017(8) 0.031(10) -0.033(9)
OW17 0.37(2) 0.099(9) 0.100(8) 0.005(7) 0.013(11) -0.063(12)
OW18 0.185(13) 0.089(8) 0.152(10) -0.031(7) -0.007(9) 0.011(8)
OW19 0.127(12) 0.198(15) 0.252(17) -0.097(13) 0.020(11) 0.029(11)
OW20 0.243(17) 0.221(16) 0.117(10) 0.029(10) 0.027(10) -0.122(14)
OW21 0.30(2) 0.153(14) 0.218(16) -0.039(12) 0.085(15) -0.102(14)
OW22 0.243(18) 0.168(14) 0.173(13) 0.057(11) -0.011(12) 0.003(13)
OW23 0.171(14) 0.160(13) 0.207(14) 0.000(11) -0.005(11) -0.027(11)
OW24 0.156(14) 0.186(16) 0.32(2) 0.047(14) -0.014(14) -0.056(12)
OW25 0.186(15) 0.35(3) 0.139(12) 0.051(14) 0.035(11) 0.056(16)
OW27 0.26(2) 0.096(10) 0.44(3) 0.007(14) -0.10(2) 0.021(12)
OW28 0.156(14) 0.093(10) 0.48(3) 0.103(14) 0.053(16) 0.038(9)
OW29 0.50(4) 0.24(2) 0.181(16) -0.161(16) -0.002(19) 0.00(2)
OW31 0.30(2) 0.209(18) 0.28(2) -0.105(16) -0.064(19) 0.065(17)
OW32 0.33(3) 0.25(2) 0.194(15) 0.024(15) 0.122(17) -0.053(19)
OW3 0.272(15) 0.246(15) 0.143(10) -0.017(11) -0.009(11) 0.006(13)

_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
Cu1B O1B 1.949(7) . ?
Cu1B N3B1 1.960(9) . ?
Cu1B O2B 1.963(7) . ?
Cu1B N2B1 2.045(10) . ?
Cu1B Cu3B 2.760(2) . ?
Cu2B O4B 1.954(8) . ?
Cu2B O3B 1.958(7) . ?
Cu2B N6B1 1.970(9) . ?
Cu2B N5B1 1.994(10) . ?
Cu2B Cu4B 2.701(2) . ?
Cu3B O2B 1.925(7) . ?
Cu3B N3B2 1.984(10) . ?
Cu3B O1B 1.992(8) . ?
Cu3B N2B2 2.000(9) . ?
Cu4B O3B 1.929(7) . ?
Cu4B N5B2 1.972(11) . ?
Cu4B O4B 1.975(9) . ?
Cu4B N6B2 1.998(9) . ?
C1B C13B 1.403(13) . ?
C1B C2B 1.421(15) . ?
C1B C14B 1.507(14) . ?
C2B C3B 1.320(13) . ?
C3B C4B 1.460(14) . ?
C4B C12B 1.407(14) . ?
C4B N1B1 1.420(13) . ?
N1B1 C5B 1.368(13) . ?
C5B C6B 1.413(15) . ?
C5B C10B 1.451(15) . ?
C6B C7B 1.330(16) . ?
C7B C8B 1.355(15) . ?
C8B C9B 1.330(14) . ?
C8B C23B 1.519(15) . ?
C9B C10B 1.431(15) . ?
C10B C11B 1.398(14) . ?
C11B C12B 1.415(14) . ?
C12B C13B 1.440(13) . ?
C14B N2B1 1.463(14) . ?
N2B1 C15B 1.491(14) . ?
C15B C16B 1.507(16) . ?
C16B N3B1 1.531(13) . ?
N3B1 C17B 1.517(12) . ?
C17B C18B 1.485(13) . ?
C18B N4B1 1.496(12) . ?
N4B1 C19B 1.489(12) . ?
C19B C20B 1.611(14) . ?
C20B N5B1 1.490(13) . ?
N5B1 C21B 1.495(14) . ?
C21B C22B 1.532(18) . ?
C22B N6B1 1.469(15) . ?
N6B1 C23B 1.499(16) . ?
C24B C25B 1.344(16) . ?
C24B C36B 1.428(15) . ?
C24B C37B 1.499(15) . ?
C25B C26B 1.443(15) . ?
C26B C27B 1.446(14) . ?
C27B N1B2 1.324(13) . ?
C27B C35B 1.409(15) . ?
N1B2 C28B 1.344(12) . ?
C28B C33B 1.399(15) . ?
C28B C29B 1.408(14) . ?
C29B C30B 1.414(15) . ?
C30B C31B 1.423(15) . ?
C31B C32B 1.362(14) . ?
C31B C46B 1.507(15) . ?
C32B C33B 1.439(14) . ?
C33B C34B 1.400(14) . ?
C34B C35B 1.376(14) . ?
C35B C36B 1.426(14) . ?
C37B N2B2 1.499(14) . ?
N2B2 C38B 1.474(5) . ?
C38B C39B 1.547(15) . ?
C39B N3B2 1.519(15) . ?
N3B2 C40B 1.476(16) . ?
C40B C41B 1.398(16) . ?
C41B N4B2 1.559(16) . ?
N4B2 C42B 1.551(14) . ?
C42B C43B 1.504(17) . ?
C43B N5B2 1.463(14) . ?
N5B2 C44B 1.533(15) . ?
C44B C45B 1.448(15) . ?
C45B N6B2 1.481(6) . ?
N6B2 C46B 1.414(14) . ?
Cu1A O2A 1.924(8) . ?
Cu1A O1A 1.951(8) . ?
Cu1A N3A1 2.000(9) . ?
Cu1A N2A1 2.036(9) . ?
Cu1A Cu3A 2.790(2) . ?
Cu2A O3A 1.894(9) . ?
Cu2A O4A 1.960(8) . ?
Cu2A N5A1 2.029(11) . ?
Cu2A N6A1 2.061(10) . ?
Cu2A Cu4A 2.838(2) . ?
Cu3A O2A 1.944(8) . ?
Cu3A O1A 1.945(8) . ?
Cu3A N3A2 1.997(10) . ?
Cu3A N2A2 2.025(11) . ?
Cu4A O3A 1.912(9) . ?
Cu4A N5A2 1.987(9) . ?
Cu4A N6A2 1.990(11) . ?
Cu4A O4A 1.994(8) . ?
C1A C13A 1.379(15) . ?
C1A C2A 1.403(14) . ?
C1A C14A 1.457(15) . ?
C2A C3A 1.378(15) . ?
C3A C4A 1.439(15) . ?
C4A N1A1 1.358(13) . ?
C4A C12A 1.395(14) . ?
N1A1 C5A 1.272(13) . ?
C5A C10A 1.484(15) . ?
C5A C6A 1.539(16) . ?
C6A C7A 1.319(16) . ?
C7A C8A 1.429(16) . ?
C8A C9A 1.366(14) . ?
C8A C23A 1.421(15) . ?
C9A C10A 1.399(14) . ?
C10A C11A 1.379(14) . ?
C11A C12A 1.412(13) . ?
C12A C13A 1.379(14) . ?
C14A N2A1 1.515(15) . ?
N2A1 C15A 1.526(15) . ?
C15A C16A 1.503(15) . ?
C16A N3A1 1.494(12) . ?
N3A1 C17A 1.476(13) . ?
C17A C18A 1.548(15) . ?
C18A N4A1 1.508(15) . ?
N4A1 C19A 1.464(14) . ?
C19A C20A 1.499(15) . ?
C20A N5A1 1.538(15) . ?
N5A1 C21A 1.480(14) . ?
C21A C22A 1.509(14) . ?
C22A N6A1 1.502(6) . ?
N6A1 C23A 1.494(15) . ?
C24A C36A 1.363(15) . ?
C24A C25A 1.425(15) . ?
C24A C37A 1.530(15) . ?
C25A C26A 1.387(15) . ?
C26A C27A 1.376(14) . ?
C27A N1A2 1.408(12) . ?
C27A C35A 1.421(13) . ?
N1A2 C28A 1.351(12) . ?
C28A C33A 1.426(14) . ?
C28A C29A 1.464(15) . ?
C29A C30A 1.354(14) . ?
C30A C31A 1.392(14) . ?
C31A C32A 1.376(14) . ?
C31A C46A 1.512(14) . ?
C32A C33A 1.415(14) . ?
C33A C34A 1.375(14) . ?
C34A C35A 1.389(13) . ?
C35A C36A 1.413(14) . ?
C37A N2A2 1.521(16) . ?
N2A2 C38A 1.495(16) . ?
C38A C39A 1.505(15) . ?
C39A N3A2 1.494(14) . ?
N3A2 C40A 1.469(15) . ?
C40A C41A 1.538(16) . ?
C41A N4A2 1.425(14) . ?
N4A2 C42A 1.540(14) . ?
C42A C43A 1.518(17) . ?
C43A N5A2 1.581(15) . ?
N5A2 C44A 1.449(13) . ?
C44A C45A 1.499(14) . ?
C45A N6A2 1.491(6) . ?
N6A2 C46A 1.492(15) . ?
N1 O13 1.234(12) . ?
N1 O12 1.241(11) . ?
N1 O11 1.247(12) . ?
N2 O22 1.240(13) . ?
N2 O23 1.247(13) . ?
N2 O21 1.272(12) . ?
N3 O32 1.248(16) . ?
N3 O33 1.252(16) . ?
N3 O31 1.263(17) . ?
N4 O43 1.247(17) . ?
N4 O42 1.260(16) . ?
N4 O41 1.262(16) . ?
N5 O52 1.07(2) . ?
N5 O51 1.28(2) . ?
N5 O53 1.37(2) . ?
N6 O62 1.272(13) . ?
N6 O61 1.287(14) . ?
N6 O63 1.290(14) . ?
N7 O73 1.05(2) . ?
N7 O71 1.09(3) . ?
N7 O72 1.35(3) . ?
O71 O73 1.80(4) . ?
N7' O71' 1.17(6) . ?
N7' O72' 1.32(4) . ?
N7' O73' 1.54(4) . ?
N8 O81 1.348(17) . ?
N8 O82 1.363(16) . ?
N8 O83 1.395(16) . ?
OW5 OW5 1.22(4) 3_766 ?

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
O1B Cu1B N3B1 173.2(4) . . ?
O1B Cu1B O2B 80.2(3) . . ?
N3B1 Cu1B O2B 96.4(4) . . ?
O1B Cu1B N2B1 97.6(4) . . ?
N3B1 Cu1B N2B1 85.8(4) . . ?
O2B Cu1B N2B1 177.8(4) . . ?
O1B Cu1B Cu3B 46.2(2) . . ?
N3B1 Cu1B Cu3B 127.7(3) . . ?
O2B Cu1B Cu3B 44.2(2) . . ?
N2B1 Cu1B Cu3B 133.9(3) . . ?
O4B Cu2B O3B 81.0(3) . . ?
O4B Cu2B N6B1 97.0(4) . . ?
O3B Cu2B N6B1 174.5(4) . . ?
O4B Cu2B N5B1 174.2(4) . . ?
O3B Cu2B N5B1 95.6(4) . . ?
N6B1 Cu2B N5B1 85.9(4) . . ?
O4B Cu2B Cu4B 46.9(2) . . ?
O3B Cu2B Cu4B 45.5(2) . . ?
N6B1 Cu2B Cu4B 129.8(3) . . ?
N5B1 Cu2B Cu4B 127.7(3) . . ?
O2B Cu3B N3B2 96.3(4) . . ?
O2B Cu3B O1B 80.1(3) . . ?
N3B2 Cu3B O1B 175.7(4) . . ?
O2B Cu3B N2B2 175.6(4) . . ?
N3B2 Cu3B N2B2 88.1(4) . . ?
O1B Cu3B N2B2 95.6(3) . . ?
O2B Cu3B Cu1B 45.3(2) . . ?
N3B2 Cu3B Cu1B 130.7(3) . . ?
O1B Cu3B Cu1B 44.9(2) . . ?
N2B2 Cu3B Cu1B 130.7(3) . . ?
O3B Cu4B N5B2 95.4(4) . . ?
O3B Cu4B O4B 81.2(3) . . ?
N5B2 Cu4B O4B 173.6(4) . . ?
O3B Cu4B N6B2 176.5(4) . . ?
N5B2 Cu4B N6B2 86.3(4) . . ?
O4B Cu4B N6B2 96.8(4) . . ?
O3B Cu4B Cu2B 46.4(2) . . ?
N5B2 Cu4B Cu2B 127.8(3) . . ?
O4B Cu4B Cu2B 46.3(2) . . ?
N6B2 Cu4B Cu2B 130.3(3) . . ?
Cu1B O1B Cu3B 88.9(3) . . ?
Cu3B O2B Cu1B 90.4(3) . . ?
Cu4B O3B Cu2B 88.0(3) . . ?
Cu2B O4B Cu4B 86.9(3) . . ?
C13B C1B C2B 118.1(9) . . ?
C13B C1B C14B 118.3(9) . . ?
C2B C1B C14B 123.6(9) . . ?
C3B C2B C1B 124.8(10) . . ?
C2B C3B C4B 117.6(10) . . ?
C12B C4B N1B1 121.9(9) . . ?
C12B C4B C3B 120.9(9) . . ?
N1B1 C4B C3B 117.1(9) . . ?
C5B N1B1 C4B 117.6(8) . . ?
N1B1 C5B C6B 120.1(10) . . ?
N1B1 C5B C10B 122.0(10) . . ?
C6B C5B C10B 118.0(10) . . ?
C7B C6B C5B 120.8(12) . . ?
C6B C7B C8B 122.8(11) . . ?
C9B C8B C7B 119.8(10) . . ?
C9B C8B C23B 120.5(10) . . ?
C7B C8B C23B 119.7(10) . . ?
C8B C9B C10B 122.6(11) . . ?
C11B C10B C9B 124.5(10) . . ?
C11B C10B C5B 119.7(10) . . ?
C9B C10B C5B 115.9(10) . . ?
C10B C11B C12B 118.8(9) . . ?
C4B C12B C11B 120.0(9) . . ?
C4B C12B C13B 118.3(9) . . ?
C11B C12B C13B 121.6(9) . . ?
C1B C13B C12B 120.1(9) . . ?
N2B1 C14B C1B 108.6(9) . . ?
C14B N2B1 C15B 111.9(9) . . ?
C14B N2B1 Cu1B 117.0(7) . . ?
C15B N2B1 Cu1B 111.4(8) . . ?
N2B1 C15B C16B 105.9(10) . . ?
C15B C16B N3B1 111.6(10) . . ?
C17B N3B1 C16B 110.6(8) . . ?
C17B N3B1 Cu1B 119.9(7) . . ?
C16B N3B1 Cu1B 103.6(7) . . ?
C18B C17B N3B1 107.0(8) . . ?
C17B C18B N4B1 110.5(8) . . ?
C19B N4B1 C18B 107.9(7) . . ?
N4B1 C19B C20B 112.4(8) . . ?
N5B1 C20B C19B 106.4(8) . . ?
C20B N5B1 C21B 107.5(9) . . ?
C20B N5B1 Cu2B 120.2(8) . . ?
C21B N5B1 Cu2B 105.7(8) . . ?
N5B1 C21B C22B 109.0(11) . . ?
N6B1 C22B C21B 108.2(11) . . ?
C22B N6B1 C23B 108.5(10) . . ?
C22B N6B1 Cu2B 112.2(8) . . ?
C23B N6B1 Cu2B 116.6(7) . . ?
N6B1 C23B C8B 110.2(11) . . ?
C25B C24B C36B 121.2(10) . . ?
C25B C24B C37B 123.1(10) . . ?
C36B C24B C37B 115.7(10) . . ?
C24B C25B C26B 122.7(10) . . ?
C25B C26B C27B 116.4(10) . . ?
N1B2 C27B C35B 122.0(9) . . ?
N1B2 C27B C26B 117.6(10) . . ?
C35B C27B C26B 120.4(10) . . ?
C27B N1B2 C28B 121.3(10) . . ?
N1B2 C28B C33B 119.5(10) . . ?
N1B2 C28B C29B 118.8(10) . . ?
C33B C28B C29B 121.7(10) . . ?
C28B C29B C30B 118.1(10) . . ?
C29B C30B C31B 120.6(10) . . ?
C32B C31B C30B 120.4(10) . . ?
C32B C31B C46B 119.3(10) . . ?
C30B C31B C46B 120.0(10) . . ?
C31B C32B C33B 120.3(10) . . ?
C28B C33B C34B 119.8(10) . . ?
C28B C33B C32B 118.9(10) . . ?
C34B C33B C32B 121.3(10) . . ?
C35B C34B C33B 119.3(10) . . ?
C34B C35B C27B 118.0(9) . . ?
C34B C35B C36B 121.5(10) . . ?
C27B C35B C36B 120.5(10) . . ?
C35B C36B C24B 118.4(10) . . ?
N2B2 C37B C24B 115.2(10) . . ?
C38B N2B2 C37B 113.1(9) . . ?
C38B N2B2 Cu3B 107.6(6) . . ?
C37B N2B2 Cu3B 115.2(7) . . ?
N2B2 C38B C39B 112.0(9) . . ?
N3B2 C39B C38B 107.3(10) . . ?
C40B N3B2 C39B 112.7(10) . . ?
C40B N3B2 Cu3B 125.5(8) . . ?
C39B N3B2 Cu3B 108.9(7) . . ?
C41B C40B N3B2 110.4(13) . . ?
C40B C41B N4B2 108.0(12) . . ?
C42B N4B2 C41B 111.0(10) . . ?
C43B C42B N4B2 104.6(10) . . ?
N5B2 C43B C42B 113.9(12) . . ?
C43B N5B2 C44B 115.5(10) . . ?
C43B N5B2 Cu4B 119.5(8) . . ?
C44B N5B2 Cu4B 108.4(7) . . ?
C45B C44B N5B2 106.1(10) . . ?
C44B C45B N6B2 112.8(10) . . ?
C46B N6B2 C45B 114.0(10) . . ?
C46B N6B2 Cu4B 115.9(7) . . ?
C45B N6B2 Cu4B 107.0(7) . . ?
N6B2 C46B C31B 116.2(10) . . ?
O2A Cu1A O1A 80.5(4) . . ?
O2A Cu1A N3A1 95.1(4) . . ?
O1A Cu1A N3A1 174.9(4) . . ?
O2A Cu1A N2A1 176.9(4) . . ?
O1A Cu1A N2A1 97.8(4) . . ?
N3A1 Cu1A N2A1 86.8(4) . . ?
O2A Cu1A Cu3A 44.1(2) . . ?
O1A Cu1A Cu3A 44.2(2) . . ?
N3A1 Cu1A Cu3A 133.1(3) . . ?
N2A1 Cu1A Cu3A 133.1(3) . . ?
O3A Cu2A O4A 81.8(4) . . ?
O3A Cu2A N5A1 96.9(4) . . ?
O4A Cu2A N5A1 178.5(4) . . ?
O3A Cu2A N6A1 176.7(4) . . ?
O4A Cu2A N6A1 94.9(4) . . ?
N5A1 Cu2A N6A1 86.3(4) . . ?
O3A Cu2A Cu4A 42.0(3) . . ?
O4A Cu2A Cu4A 44.6(2) . . ?
N5A1 Cu2A Cu4A 134.0(3) . . ?
N6A1 Cu2A Cu4A 134.8(3) . . ?
O2A Cu3A O1A 80.2(3) . . ?
O2A Cu3A N3A2 95.3(4) . . ?
O1A Cu3A N3A2 174.5(4) . . ?
O2A Cu3A N2A2 175.2(4) . . ?
O1A Cu3A N2A2 98.6(4) . . ?
N3A2 Cu3A N2A2 86.2(4) . . ?
O2A Cu3A Cu1A 43.6(2) . . ?
O1A Cu3A Cu1A 44.4(2) . . ?
N3A2 Cu3A Cu1A 133.0(3) . . ?
N2A2 Cu3A Cu1A 133.0(3) . . ?
O3A Cu4A N5A2 98.6(4) . . ?
O3A Cu4A N6A2 176.7(4) . . ?
N5A2 Cu4A N6A2 84.7(4) . . ?
O3A Cu4A O4A 80.5(4) . . ?
N5A2 Cu4A O4A 178.9(4) . . ?
N6A2 Cu4A O4A 96.3(4) . . ?
O3A Cu4A Cu2A 41.5(3) . . ?
N5A2 Cu4A Cu2A 135.7(3) . . ?
N6A2 Cu4A Cu2A 135.2(3) . . ?
O4A Cu4A Cu2A 43.6(2) . . ?
Cu3A O1A Cu1A 91.5(4) . . ?
Cu1A O2A Cu3A 92.3(4) . . ?
Cu2A O3A Cu4A 96.4(4) . . ?
Cu2A O4A Cu4A 91.8(4) . . ?
C13A C1A C2A 116.7(10) . . ?
C13A C1A C14A 122.7(10) . . ?
C2A C1A C14A 120.5(10) . . ?
C3A C2A C1A 122.9(11) . . ?
C2A C3A C4A 118.7(11) . . ?
N1A1 C4A C12A 122.9(9) . . ?
N1A1 C4A C3A 118.6(10) . . ?
C12A C4A C3A 118.3(11) . . ?
C5A N1A1 C4A 119.0(9) . . ?
N1A1 C5A C10A 125.0(9) . . ?
N1A1 C5A C6A 122.3(10) . . ?
C10A C5A C6A 112.7(10) . . ?
C7A C6A C5A 120.3(11) . . ?
C6A C7A C8A 124.6(11) . . ?
C9A C8A C23A 121.5(11) . . ?
C9A C8A C7A 118.0(10) . . ?
C23A C8A C7A 120.5(10) . . ?
C8A C9A C10A 122.5(10) . . ?
C11A C10A C9A 124.7(10) . . ?
C11A C10A C5A 113.7(10) . . ?
C9A C10A C5A 121.6(10) . . ?
C10A C11A C12A 122.4(10) . . ?
C13A C12A C4A 120.1(9) . . ?
C13A C12A C11A 122.9(10) . . ?
C4A C12A C11A 117.0(9) . . ?
C1A C13A C12A 123.0(10) . . ?
C1A C14A N2A1 113.1(10) . . ?
C14A N2A1 C15A 115.6(9) . . ?
C14A N2A1 Cu1A 118.7(7) . . ?
C15A N2A1 Cu1A 102.9(7) . . ?
C16A C15A N2A1 114.0(8) . . ?
N3A1 C16A C15A 103.1(8) . . ?
C17A N3A1 C16A 110.6(8) . . ?
C17A N3A1 Cu1A 120.3(7) . . ?
C16A N3A1 Cu1A 110.7(7) . . ?
N3A1 C17A C18A 111.5(10) . . ?
N4A1 C18A C17A 108.4(10) . . ?
C19A N4A1 C18A 115.1(10) . . ?
N4A1 C19A C20A 106.7(11) . . ?
C19A C20A N5A1 112.4(11) . . ?
C21A N5A1 C20A 110.8(9) . . ?
C21A N5A1 Cu2A 111.0(8) . . ?
C20A N5A1 Cu2A 120.0(7) . . ?
N5A1 C21A C22A 102.4(9) . . ?
N6A1 C22A C21A 116.9(8) . . ?
C23A N6A1 C22A 117.2(9) . . ?
C23A N6A1 Cu2A 118.7(7) . . ?
C22A N6A1 Cu2A 101.9(6) . . ?
C8A C23A N6A1 111.9(11) . . ?
C36A C24A C25A 116.4(10) . . ?
C36A C24A C37A 121.1(10) . . ?
C25A C24A C37A 122.0(10) . . ?
C26A C25A C24A 122.2(10) . . ?
C27A C26A C25A 118.0(10) . . ?
C26A C27A N1A2 116.5(9) . . ?
C26A C27A C35A 123.0(9) . . ?
N1A2 C27A C35A 120.1(9) . . ?
C28A N1A2 C27A 116.9(8) . . ?
N1A2 C28A C33A 124.4(9) . . ?
N1A2 C28A C29A 117.3(9) . . ?
C33A C28A C29A 117.8(10) . . ?
C30A C29A C28A 118.4(10) . . ?
C29A C30A C31A 123.3(10) . . ?
C32A C31A C30A 120.1(9) . . ?
C32A C31A C46A 117.9(9) . . ?
C30A C31A C46A 121.2(9) . . ?
C31A C32A C33A 119.6(9) . . ?
C34A C33A C32A 121.8(10) . . ?
C34A C33A C28A 117.5(10) . . ?
C32A C33A C28A 120.4(9) . . ?
C33A C34A C35A 120.0(10) . . ?
C34A C35A C36A 124.4(9) . . ?
C34A C35A C27A 120.4(9) . . ?
C36A C35A C27A 115.2(9) . . ?
C24A C36A C35A 124.6(10) . . ?
N2A2 C37A C24A 113.6(10) . . ?
C38A N2A2 C37A 116.6(10) . . ?
C38A N2A2 Cu3A 105.2(9) . . ?
C37A N2A2 Cu3A 116.7(7) . . ?
N2A2 C38A C39A 111.3(8) . . ?
N3A2 C39A C38A 104.3(9) . . ?
C40A N3A2 C39A 110.0(9) . . ?
C40A N3A2 Cu3A 122.3(8) . . ?
C39A N3A2 Cu3A 108.7(7) . . ?
N3A2 C40A C41A 112.7(11) . . ?
N4A2 C41A C40A 109.7(10) . . ?
C41A N4A2 C42A 116.0(10) . . ?
C43A C42A N4A2 106.5(11) . . ?
C42A C43A N5A2 107.6(11) . . ?
C44A N5A2 C43A 109.7(9) . . ?
C44A N5A2 Cu4A 112.6(7) . . ?
C43A N5A2 Cu4A 122.4(7) . . ?
N5A2 C44A C45A 104.6(9) . . ?
N6A2 C45A C44A 113.3(9) . . ?
C45A N6A2 C46A 111.7(10) . . ?
C45A N6A2 Cu4A 107.5(7) . . ?
C46A N6A2 Cu4A 117.7(7) . . ?
N6A2 C46A C31A 115.1(10) . . ?
O13 N1 O12 119.9(12) . . ?
O13 N1 O11 120.9(10) . . ?
O12 N1 O11 119.1(11) . . ?
O22 N2 O23 120.1(11) . . ?
O22 N2 O21 119.1(12) . . ?
O23 N2 O21 120.6(11) . . ?
O32 N3 O33 122.7(19) . . ?
O32 N3 O31 117.5(15) . . ?
O33 N3 O31 119.5(18) . . ?
O43 N4 O42 122(2) . . ?
O43 N4 O41 115.3(16) . . ?
O42 N4 O41 122.3(19) . . ?
O52 N5 O51 135(2) . . ?
O52 N5 O53 115(2) . . ?
O51 N5 O53 109.8(19) . . ?
O62 N6 O61 119.5(14) . . ?
O62 N6 O63 121.8(12) . . ?
O61 N6 O63 118.5(13) . . ?
O73 N7 O71 115(3) . . ?
O73 N7 O72 122(3) . . ?
O71 N7 O72 122(3) . . ?
N7 O71 O73 31.8(18) . . ?
N7 O73 O71 33.1(19) . . ?
O71' N7' O72' 124(6) . . ?
O71' N7' O73' 99(5) . . ?
O72' N7' O73' 137(5) . . ?
O81 N8 O82 123(2) . . ?
O81 N8 O83 122.9(19) . . ?
O82 N8 O83 114(2) . . ?

_diffrn_measured_fraction_theta_max 0.846
_diffrn_reflns_theta_full        54.24
_diffrn_measured_fraction_theta_full 0.846
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.099

#===END