# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Catherine E Housecroft'
'Edwin Constable'
'Markus Neuburger'
'Jennifer A Zampese'
'Guoqi Zhang.'

_publ_contact_author_name        'Catherine E Housecroft'
_publ_contact_author_email       CATHERINE.HOUSECROFT@UNIBAS.CH

_publ_section_title              
;
Host-guest chemistry of a chiral Schiff base copper(II)
complex: can chiral information be transferred to the guest cation?
;

# Attachment 'GQ53.CIF'

data_gq53
_database_code_depnum_ccdc_archive 'CCDC 753175'
#TrackingRef 'GQ53.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H56 Cu2 K N4 O8, C H4 O, Br'
_chemical_formula_sum            'C49 H60 Br Cu2 K N4 O9'
_chemical_formula_weight         1095.11
_chemical_absolute_configuration ad

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'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)
_symmetry_space_group_name_Hall  P2yb

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

_cell_length_a                   10.035(2)
_cell_length_b                   21.349(4)
_cell_length_c                   11.489(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.67(3)
_cell_angle_gamma                90.00
_cell_volume                     2370.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1132
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41204
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10805
_reflns_number_gt                10611
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Stoe IPDS'
_computing_cell_refinement       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0838P)^2^+0.6066P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(7)
_refine_ls_number_reflns         10805
_refine_ls_number_parameters     601
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30856(3) 0.500100(15) 0.56439(3) 0.02068(9) Uani 1 1 d . . .
Cu2 Cu 0.95707(3) 0.438726(15) 0.44293(3) 0.02041(9) Uani 1 1 d . . .
K1 K 0.63110(8) 0.46710(4) 0.49961(8) 0.03325(15) Uani 1 1 d . . .
Br1 Br 0.81797(4) 0.27252(2) 0.12631(4) 0.04476(11) Uani 1 1 d . . .
N1 N 0.1789(3) 0.56890(12) 0.5315(2) 0.0235(5) Uani 1 1 d . . .
N2 N 0.2603(3) 0.49151(12) 0.7151(2) 0.0234(5) Uani 1 1 d . . .
O1 O 0.4681(2) 0.50384(12) 0.2401(2) 0.0281(4) Uani 1 1 d . . .
O2 O 0.3731(2) 0.51406(10) 0.4269(2) 0.0246(4) Uani 1 1 d . . .
O3 O 0.4236(2) 0.42874(10) 0.5893(2) 0.0273(4) Uani 1 1 d . . .
O4 O 0.5860(3) 0.33678(11) 0.5805(2) 0.0300(5) Uani 1 1 d . . .
C1 C 0.6005(4) 0.43447(19) 0.1544(4) 0.0376(8) Uani 1 1 d . . .
H1A H 0.6797 0.4412 0.2249 0.056 Uiso 1 1 calc R . .
H1B H 0.6338 0.4262 0.0832 0.056 Uiso 1 1 calc R . .
H1C H 0.5466 0.3986 0.1693 0.056 Uiso 1 1 calc R . .
C2 C 0.5110(4) 0.49185(17) 0.1327(3) 0.0314(7) Uani 1 1 d . . .
H2A H 0.5635 0.5281 0.1144 0.038 Uiso 1 1 calc R . .
H2B H 0.4291 0.4851 0.0632 0.038 Uiso 1 1 calc R . .
C3 C 0.3785(3) 0.55215(14) 0.2377(3) 0.0241(6) Uani 1 1 d . . .
C4 C 0.3258(3) 0.55558(13) 0.3414(3) 0.0220(5) Uani 1 1 d . . .
C5 C 0.2292(3) 0.60268(14) 0.3457(3) 0.0240(6) Uani 1 1 d . . .
C6 C 0.1911(3) 0.64682(15) 0.2511(3) 0.0282(6) Uani 1 1 d . . .
H6A H 0.1269 0.6790 0.2548 0.034 Uiso 1 1 calc R . .
C7 C 0.2455(4) 0.64393(16) 0.1541(3) 0.0309(7) Uani 1 1 d . . .
H7A H 0.2200 0.6744 0.0918 0.037 Uiso 1 1 calc R . .
C8 C 0.3387(4) 0.59621(16) 0.1461(3) 0.0287(6) Uani 1 1 d . . .
H8A H 0.3747 0.5940 0.0778 0.034 Uiso 1 1 calc R . .
C9 C 0.1607(3) 0.60646(15) 0.4410(3) 0.0237(5) Uani 1 1 d . . .
H9A H 0.0964 0.6397 0.4365 0.028 Uiso 1 1 calc R . .
C10 C 0.0948(3) 0.57078(14) 0.6193(3) 0.0242(5) Uani 1 1 d . . .
H10A H 0.0185 0.5395 0.5916 0.029 Uiso 1 1 calc R . .
C11 C 0.0269(4) 0.63337(17) 0.6332(3) 0.0340(7) Uani 1 1 d . . .
H11A H -0.0342 0.6469 0.5544 0.041 Uiso 1 1 calc R . .
H11B H 0.0986 0.6659 0.6621 0.041 Uiso 1 1 calc R . .
C12 C -0.0578(4) 0.62459(19) 0.7250(4) 0.0385(8) Uani 1 1 d . . .
H12A H -0.0997 0.6651 0.7376 0.046 Uiso 1 1 calc R . .
H12B H -0.1339 0.5946 0.6920 0.046 Uiso 1 1 calc R . .
C13 C 0.0301(4) 0.60063(19) 0.8447(3) 0.0367(7) Uani 1 1 d . . .
H13A H -0.0288 0.5946 0.9004 0.044 Uiso 1 1 calc R . .
H13B H 0.1014 0.6323 0.8808 0.044 Uiso 1 1 calc R . .
C14 C 0.1012(4) 0.53860(17) 0.8312(3) 0.0309(6) Uani 1 1 d . . .
H14A H 0.1621 0.5255 0.9105 0.037 Uiso 1 1 calc R . .
H14B H 0.0309 0.5055 0.8023 0.037 Uiso 1 1 calc R . .
C15 C 0.1862(3) 0.54754(14) 0.7412(3) 0.0232(5) Uani 1 1 d . . .
H15A H 0.2569 0.5806 0.7740 0.028 Uiso 1 1 calc R . .
C16 C 0.2918(3) 0.44422(16) 0.7869(3) 0.0258(6) Uani 1 1 d . . .
H16A H 0.2549 0.4434 0.8548 0.031 Uiso 1 1 calc R . .
C17 C 0.3782(3) 0.39251(15) 0.7732(3) 0.0254(6) Uani 1 1 d . . .
C18 C 0.4405(3) 0.38832(14) 0.6779(3) 0.0234(6) Uani 1 1 d . . .
C19 C 0.5306(3) 0.33684(15) 0.6766(3) 0.0250(6) Uani 1 1 d . . .
C20 C 0.5576(4) 0.29276(15) 0.7682(3) 0.0303(7) Uani 1 1 d . . .
H20A H 0.6187 0.2589 0.7668 0.036 Uiso 1 1 calc R . .
C21 C 0.4951(4) 0.29787(17) 0.8634(3) 0.0342(7) Uani 1 1 d . . .
H21A H 0.5149 0.2678 0.9267 0.041 Uiso 1 1 calc R . .
C22 C 0.4061(4) 0.34581(17) 0.8650(3) 0.0325(7) Uani 1 1 d . . .
H22A H 0.3620 0.3481 0.9284 0.039 Uiso 1 1 calc R . .
C23 C 0.6715(4) 0.28457(15) 0.5689(3) 0.0321(7) Uani 1 1 d . . .
H23A H 0.6224 0.2448 0.5732 0.039 Uiso 1 1 calc R . .
H23B H 0.7582 0.2850 0.6352 0.039 Uiso 1 1 calc R . .
C24 C 0.7031(5) 0.29010(19) 0.4493(4) 0.0407(8) Uani 1 1 d . . .
H24A H 0.6169 0.2876 0.3842 0.061 Uiso 1 1 calc R . .
H24B H 0.7649 0.2559 0.4404 0.061 Uiso 1 1 calc R . .
H24C H 0.7484 0.3304 0.4448 0.061 Uiso 1 1 calc R . .
N3 N 1.0629(3) 0.36261(12) 0.4663(2) 0.0233(5) Uani 1 1 d . . .
N4 N 1.0294(3) 0.45282(12) 0.3052(2) 0.0257(5) Uani 1 1 d . . .
O5 O 0.7969(2) 0.43840(11) 0.7672(2) 0.0272(4) Uani 1 1 d . . .
O6 O 0.8982(2) 0.42913(10) 0.5850(2) 0.0252(4) Uani 1 1 d . . .
O7 O 0.8364(2) 0.50843(10) 0.41109(19) 0.0243(4) Uani 1 1 d . . .
O8 O 0.6768(3) 0.60127(11) 0.4185(2) 0.0291(5) Uani 1 1 d . . .
C25 C 0.6663(4) 0.50865(17) 0.8503(4) 0.0357(7) Uani 1 1 d . . .
H25A H 0.7208 0.5425 0.8284 0.054 Uiso 1 1 calc R . .
H25B H 0.6402 0.5202 0.9237 0.054 Uiso 1 1 calc R . .
H25C H 0.5826 0.5017 0.7842 0.054 Uiso 1 1 calc R . .
C26 C 0.7510(4) 0.44972(16) 0.8728(3) 0.0314(7) Uani 1 1 d . . .
H26A H 0.8313 0.4548 0.9444 0.038 Uiso 1 1 calc R . .
H26B H 0.6943 0.4142 0.8875 0.038 Uiso 1 1 calc R . .
C27 C 0.8862(3) 0.38959(14) 0.7709(3) 0.0237(6) Uani 1 1 d . . .
C28 C 0.9402(3) 0.38637(14) 0.6686(3) 0.0209(5) Uani 1 1 d . . .
C29 C 1.0319(3) 0.33690(14) 0.6631(3) 0.0237(5) Uani 1 1 d . . .
C30 C 1.0672(4) 0.29292(16) 0.7589(3) 0.0307(7) Uani 1 1 d . . .
H30A H 1.1299 0.2600 0.7556 0.037 Uiso 1 1 calc R . .
C31 C 1.0135(4) 0.29669(17) 0.8552(3) 0.0329(7) Uani 1 1 d . . .
H31A H 1.0378 0.2663 0.9178 0.040 Uiso 1 1 calc R . .
C32 C 0.9218(3) 0.34555(16) 0.8626(3) 0.0289(6) Uani 1 1 d . . .
H32A H 0.8845 0.3483 0.9302 0.035 Uiso 1 1 calc R . .
C33 C 1.0858(3) 0.32729(14) 0.5607(3) 0.0253(6) Uani 1 1 d . . .
H33A H 1.1435 0.2918 0.5627 0.030 Uiso 1 1 calc R . .
C34 C 1.1033(3) 0.34604(14) 0.3563(3) 0.0259(6) Uani 1 1 d . . .
H34A H 1.0194 0.3284 0.2974 0.031 Uiso 1 1 calc R . .
C35 C 1.2183(4) 0.29839(19) 0.3693(4) 0.0360(7) Uani 1 1 d . . .
H35A H 1.1923 0.2589 0.4025 0.043 Uiso 1 1 calc R . .
H35B H 1.3041 0.3144 0.4261 0.043 Uiso 1 1 calc R . .
C36 C 1.2438(5) 0.28600(18) 0.2464(4) 0.0406(8) Uani 1 1 d . . .
H36A H 1.1605 0.2665 0.1919 0.049 Uiso 1 1 calc R . .
H36B H 1.3220 0.2565 0.2559 0.049 Uiso 1 1 calc R . .
C37 C 1.2768(5) 0.3471(2) 0.1906(4) 0.0455(10) Uani 1 1 d . . .
H37A H 1.3649 0.3643 0.2415 0.055 Uiso 1 1 calc R . .
H37B H 1.2892 0.3383 0.1095 0.055 Uiso 1 1 calc R . .
C38 C 1.1633(4) 0.39561(17) 0.1789(4) 0.0367(8) Uani 1 1 d . . .
H38A H 1.0768 0.3803 0.1221 0.044 Uiso 1 1 calc R . .
H38B H 1.1904 0.4351 0.1462 0.044 Uiso 1 1 calc R . .
C39 C 1.1394(3) 0.40769(15) 0.3021(3) 0.0272(6) Uani 1 1 d . . .
H39A H 1.2279 0.4238 0.3567 0.033 Uiso 1 1 calc R . .
C40 C 0.9909(3) 0.49748(16) 0.2276(3) 0.0267(6) Uani 1 1 d . . .
H40A H 1.0327 0.4991 0.1628 0.032 Uiso 1 1 calc R . .
C41 C 0.8899(3) 0.54522(16) 0.2306(3) 0.0267(6) Uani 1 1 d . . .
C42 C 0.8227(3) 0.54886(14) 0.3229(3) 0.0232(5) Uani 1 1 d . . .
C43 C 0.7329(3) 0.60117(15) 0.3232(3) 0.0262(6) Uani 1 1 d . . .
C44 C 0.7078(4) 0.64488(16) 0.2317(3) 0.0319(7) Uani 1 1 d . . .
H44A H 0.6463 0.6787 0.2314 0.038 Uiso 1 1 calc R . .
C45 C 0.7740(4) 0.63907(17) 0.1383(3) 0.0358(7) Uani 1 1 d . . .
H45A H 0.7561 0.6690 0.0748 0.043 Uiso 1 1 calc R . .
C46 C 0.8628(4) 0.59128(17) 0.1383(3) 0.0325(7) Uani 1 1 d . . .
H46A H 0.9076 0.5886 0.0755 0.039 Uiso 1 1 calc R . .
C47 C 0.6012(4) 0.65565(15) 0.4354(3) 0.0323(7) Uani 1 1 d . . .
H47A H 0.5164 0.6600 0.3678 0.039 Uiso 1 1 calc R . .
H47B H 0.6585 0.6936 0.4381 0.039 Uiso 1 1 calc R . .
C48 C 0.5641(4) 0.64807(18) 0.5522(3) 0.0360(7) Uani 1 1 d . . .
H48A H 0.4953 0.6146 0.5441 0.054 Uiso 1 1 calc R . .
H48B H 0.5255 0.6874 0.5727 0.054 Uiso 1 1 calc R . .
H48C H 0.6472 0.6372 0.6164 0.054 Uiso 1 1 calc R . .
O100 O 0.4020(4) 0.66118(18) -0.0877(4) 0.0574(8) Uani 1 1 d . . .
H100 H 0.4497 0.6474 -0.0210 0.086 Uiso 1 1 calc R . .
C100 C 0.4861(6) 0.6770(3) -0.1571(5) 0.0637(14) Uani 1 1 d . . .
H10B H 0.5242 0.7189 -0.1344 0.096 Uiso 1 1 calc R . .
H10C H 0.4332 0.6770 -0.2423 0.096 Uiso 1 1 calc R . .
H10D H 0.5619 0.6467 -0.1448 0.096 Uiso 1 1 calc R . .

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
Cu1 0.02073(16) 0.02179(16) 0.02296(16) 0.00194(12) 0.01180(12) 0.00150(12)
Cu2 0.02101(16) 0.01947(15) 0.02486(17) -0.00051(12) 0.01327(12) -0.00028(12)
K1 0.0248(3) 0.0373(3) 0.0437(4) 0.0123(3) 0.0198(3) 0.0052(2)
Br1 0.0425(2) 0.0488(2) 0.0401(2) 0.00278(16) 0.00615(15) -0.01019(16)
N1 0.0241(12) 0.0245(11) 0.0245(12) -0.0011(9) 0.0107(9) 0.0011(9)
N2 0.0237(11) 0.0257(12) 0.0241(11) 0.0004(9) 0.0123(9) -0.0023(9)
O1 0.0337(11) 0.0311(10) 0.0260(10) -0.0001(9) 0.0192(8) -0.0002(9)
O2 0.0270(10) 0.0247(10) 0.0259(10) 0.0050(8) 0.0136(8) 0.0042(8)
O3 0.0304(11) 0.0257(11) 0.0312(11) 0.0086(8) 0.0178(9) 0.0044(8)
O4 0.0329(11) 0.0256(11) 0.0353(12) 0.0042(9) 0.0156(10) 0.0079(9)
C1 0.0410(18) 0.0379(17) 0.0435(19) -0.0121(16) 0.0279(15) -0.0086(16)
C2 0.0368(16) 0.0369(17) 0.0264(15) -0.0078(12) 0.0185(13) -0.0090(13)
C3 0.0259(14) 0.0257(14) 0.0223(13) 0.0007(11) 0.0093(11) -0.0053(11)
C4 0.0234(13) 0.0205(13) 0.0229(13) 0.0005(10) 0.0074(10) -0.0051(10)
C5 0.0234(13) 0.0230(13) 0.0257(14) 0.0016(11) 0.0067(11) -0.0042(11)
C6 0.0296(15) 0.0245(13) 0.0280(15) 0.0027(11) 0.0033(12) 0.0007(12)
C7 0.0349(17) 0.0300(15) 0.0256(15) 0.0067(12) 0.0045(12) -0.0070(13)
C8 0.0350(16) 0.0287(15) 0.0231(14) 0.0038(11) 0.0094(12) -0.0086(13)
C9 0.0225(13) 0.0248(13) 0.0245(14) -0.0025(11) 0.0073(10) 0.0008(11)
C10 0.0206(13) 0.0269(13) 0.0286(14) -0.0085(11) 0.0128(11) -0.0021(11)
C11 0.0319(16) 0.0357(17) 0.0383(18) -0.0063(14) 0.0159(14) 0.0084(13)
C12 0.0343(17) 0.0447(19) 0.043(2) -0.0071(16) 0.0218(15) 0.0080(15)
C13 0.0382(18) 0.0441(19) 0.0347(17) -0.0087(14) 0.0220(14) 0.0019(15)
C14 0.0300(15) 0.0378(17) 0.0302(15) -0.0042(13) 0.0173(12) -0.0017(13)
C15 0.0196(12) 0.0266(13) 0.0272(14) -0.0047(11) 0.0126(11) -0.0042(10)
C16 0.0240(13) 0.0345(15) 0.0215(13) 0.0046(12) 0.0105(10) -0.0047(12)
C17 0.0241(13) 0.0267(14) 0.0263(14) 0.0042(11) 0.0081(11) -0.0032(11)
C18 0.0210(12) 0.0235(13) 0.0257(14) 0.0040(11) 0.0064(11) -0.0026(10)
C19 0.0244(13) 0.0225(13) 0.0292(15) 0.0019(11) 0.0089(11) -0.0036(11)
C20 0.0294(15) 0.0231(13) 0.0362(17) 0.0063(12) 0.0051(13) -0.0004(11)
C21 0.0386(18) 0.0312(15) 0.0325(16) 0.0114(13) 0.0090(14) -0.0009(14)
C22 0.0336(16) 0.0358(17) 0.0287(16) 0.0098(13) 0.0096(13) -0.0066(13)
C23 0.0292(15) 0.0226(14) 0.0463(19) -0.0048(12) 0.0132(14) -0.0007(12)
C24 0.043(2) 0.0327(17) 0.052(2) -0.0117(15) 0.0218(17) -0.0003(14)
N3 0.0207(11) 0.0238(11) 0.0289(12) -0.0035(9) 0.0127(9) -0.0012(9)
N4 0.0266(12) 0.0234(12) 0.0313(12) -0.0029(9) 0.0150(10) -0.0051(9)
O5 0.0319(11) 0.0276(10) 0.0283(10) 0.0002(9) 0.0187(9) 0.0024(10)
O6 0.0286(10) 0.0231(11) 0.0288(10) 0.0052(8) 0.0160(8) 0.0056(8)
O7 0.0274(10) 0.0229(10) 0.0270(10) 0.0021(8) 0.0148(8) 0.0010(8)
O8 0.0328(12) 0.0224(10) 0.0358(12) 0.0026(9) 0.0156(9) 0.0061(9)
C25 0.0389(17) 0.0337(17) 0.0422(17) -0.0056(14) 0.0243(14) 0.0015(14)
C26 0.0383(17) 0.0369(18) 0.0257(14) -0.0049(12) 0.0198(12) -0.0046(14)
C27 0.0229(13) 0.0212(13) 0.0290(14) -0.0019(11) 0.0101(11) -0.0031(10)
C28 0.0231(12) 0.0214(12) 0.0204(13) 0.0013(10) 0.0097(10) -0.0032(10)
C29 0.0228(13) 0.0211(12) 0.0293(14) 0.0006(11) 0.0108(11) -0.0010(11)
C30 0.0301(16) 0.0268(14) 0.0366(17) 0.0063(13) 0.0115(13) 0.0022(12)
C31 0.0349(17) 0.0297(15) 0.0347(17) 0.0070(13) 0.0102(13) 0.0008(13)
C32 0.0307(15) 0.0312(15) 0.0269(15) 0.0038(12) 0.0115(12) -0.0047(12)
C33 0.0215(13) 0.0214(13) 0.0352(16) -0.0012(11) 0.0119(11) 0.0011(10)
C34 0.0270(14) 0.0234(13) 0.0322(15) -0.0065(11) 0.0165(12) -0.0030(11)
C35 0.0350(17) 0.0370(17) 0.0440(19) -0.0019(15) 0.0245(15) 0.0114(14)
C36 0.049(2) 0.0366(18) 0.047(2) -0.0045(15) 0.0315(17) 0.0054(15)
C37 0.048(2) 0.044(2) 0.062(3) -0.0031(18) 0.045(2) 0.0007(17)
C38 0.046(2) 0.0321(16) 0.0433(19) -0.0045(14) 0.0314(16) -0.0039(14)
C39 0.0227(13) 0.0278(14) 0.0369(16) -0.0056(12) 0.0182(12) -0.0054(11)
C40 0.0268(14) 0.0289(14) 0.0281(14) -0.0032(12) 0.0137(11) -0.0089(12)
C41 0.0283(14) 0.0280(14) 0.0265(14) 0.0016(11) 0.0120(11) -0.0077(12)
C42 0.0230(13) 0.0222(13) 0.0239(13) -0.0005(10) 0.0054(10) -0.0044(10)
C43 0.0272(14) 0.0239(14) 0.0281(15) 0.0006(11) 0.0086(11) -0.0037(11)
C44 0.0369(17) 0.0244(14) 0.0328(16) 0.0061(12) 0.0067(13) -0.0018(12)
C45 0.0426(18) 0.0324(16) 0.0330(17) 0.0107(13) 0.0110(14) -0.0062(14)
C46 0.0387(17) 0.0336(16) 0.0284(15) 0.0033(13) 0.0143(13) -0.0058(13)
C47 0.0333(16) 0.0232(14) 0.0392(17) -0.0042(12) 0.0075(13) 0.0078(12)
C48 0.0346(17) 0.0364(17) 0.0354(18) -0.0071(14) 0.0068(14) 0.0101(14)
O100 0.060(2) 0.0524(19) 0.070(2) 0.0110(16) 0.0362(18) 0.0007(16)
C100 0.055(3) 0.081(4) 0.071(3) 0.012(3) 0.044(3) 0.008(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 O2 1.886(2) . ?
Cu1 O3 1.886(2) . ?
Cu1 N2 1.929(2) . ?
Cu1 N1 1.931(3) . ?
Cu1 K1 3.5815(10) . ?
Cu2 O6 1.891(2) . ?
Cu2 O7 1.891(2) . ?
Cu2 N3 1.920(3) . ?
Cu2 N4 1.934(3) . ?
Cu2 K1 3.5555(10) . ?
K1 O7 2.682(2) . ?
K1 O3 2.688(2) . ?
K1 O2 2.691(2) . ?
K1 O6 2.717(2) . ?
K1 O4 3.006(3) . ?
K1 O8 3.085(3) . ?
K1 O1 3.090(3) . ?
K1 O5 3.136(3) . ?
N1 C9 1.286(4) . ?
N1 C10 1.481(4) . ?
N2 C16 1.288(4) . ?
N2 C15 1.481(4) . ?
O1 C3 1.364(4) . ?
O1 C2 1.434(4) . ?
O2 C4 1.313(4) . ?
O3 C18 1.310(4) . ?
O4 C19 1.363(4) . ?
O4 C23 1.435(4) . ?
C1 C2 1.500(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.387(4) . ?
C3 C4 1.430(4) . ?
C4 C5 1.407(4) . ?
C5 C6 1.411(4) . ?
C5 C9 1.444(4) . ?
C6 C7 1.369(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.402(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.528(4) . ?
C10 C15 1.535(4) . ?
C10 H10A 1.0000 . ?
C11 C12 1.534(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.509(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.532(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.520(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 1.0000 . ?
C16 C17 1.438(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.403(4) . ?
C17 C22 1.424(4) . ?
C18 C19 1.426(4) . ?
C19 C20 1.383(4) . ?
C20 C21 1.404(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.362(6) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.497(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N3 C33 1.290(4) . ?
N3 C34 1.471(4) . ?
N4 C40 1.291(4) . ?
N4 C39 1.473(4) . ?
O5 C27 1.368(4) . ?
O5 C26 1.430(4) . ?
O6 C28 1.310(4) . ?
O7 C42 1.310(4) . ?
O8 C43 1.359(4) . ?
O8 C47 1.429(4) . ?
C25 C26 1.501(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.385(4) . ?
C27 C28 1.422(4) . ?
C28 C29 1.414(4) . ?
C29 C30 1.417(4) . ?
C29 C33 1.436(4) . ?
C30 C31 1.358(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.409(5) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.515(4) . ?
C34 C39 1.541(4) . ?
C34 H34A 1.0000 . ?
C35 C36 1.524(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.529(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.518(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.521(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 1.0000 . ?
C40 C41 1.444(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.403(4) . ?
C41 C46 1.418(5) . ?
C42 C43 1.436(4) . ?
C43 C44 1.377(4) . ?
C44 C45 1.411(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.354(6) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C48 1.495(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O100 C100 1.351(6) . ?
O100 H100 0.8400 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O3 85.41(9) . . ?
O2 Cu1 N2 173.45(11) . . ?
O3 Cu1 N2 94.54(10) . . ?
O2 Cu1 N1 94.68(10) . . ?
O3 Cu1 N1 175.37(11) . . ?
N2 Cu1 N1 85.91(11) . . ?
O2 Cu1 K1 47.39(7) . . ?
O3 Cu1 K1 47.31(7) . . ?
N2 Cu1 K1 128.91(8) . . ?
N1 Cu1 K1 135.08(8) . . ?
O6 Cu2 O7 85.37(9) . . ?
O6 Cu2 N3 94.44(10) . . ?
O7 Cu2 N3 173.87(10) . . ?
O6 Cu2 N4 175.33(11) . . ?
O7 Cu2 N4 94.67(10) . . ?
N3 Cu2 N4 86.02(11) . . ?
O6 Cu2 K1 48.93(7) . . ?
O7 Cu2 K1 47.83(7) . . ?
N3 Cu2 K1 128.31(8) . . ?
N4 Cu2 K1 133.66(9) . . ?
O7 K1 O3 178.52(8) . . ?
O7 K1 O2 122.22(7) . . ?
O3 K1 O2 56.80(7) . . ?
O7 K1 O6 56.69(7) . . ?
O3 K1 O6 124.16(7) . . ?
O2 K1 O6 174.88(8) . . ?
O7 K1 O4 128.11(7) . . ?
O3 K1 O4 53.32(7) . . ?
O2 K1 O4 103.19(7) . . ?
O6 K1 O4 80.13(7) . . ?
O7 K1 O8 52.24(7) . . ?
O3 K1 O8 126.33(7) . . ?
O2 K1 O8 76.67(7) . . ?
O6 K1 O8 99.98(7) . . ?
O4 K1 O8 179.51(8) . . ?
O7 K1 O1 79.11(7) . . ?
O3 K1 O1 100.62(7) . . ?
O2 K1 O1 52.52(7) . . ?
O6 K1 O1 129.60(7) . . ?
O4 K1 O1 116.66(8) . . ?
O8 K1 O1 63.63(7) . . ?
O7 K1 O5 100.22(7) . . ?
O3 K1 O5 79.96(7) . . ?
O2 K1 O5 126.06(7) . . ?
O6 K1 O5 51.49(7) . . ?
O4 K1 O5 66.45(7) . . ?
O8 K1 O5 113.25(7) . . ?
O1 K1 O5 176.53(8) . . ?
O7 K1 Cu2 31.50(5) . . ?
O3 K1 Cu2 149.82(6) . . ?
O2 K1 Cu2 149.59(5) . . ?
O6 K1 Cu2 31.64(5) . . ?
O4 K1 Cu2 97.00(5) . . ?
O8 K1 Cu2 83.31(5) . . ?
O1 K1 Cu2 98.04(5) . . ?
O5 K1 Cu2 82.84(5) . . ?
O7 K1 Cu1 147.58(6) . . ?
O3 K1 Cu1 31.05(5) . . ?
O2 K1 Cu1 31.06(5) . . ?
O6 K1 Cu1 147.40(5) . . ?
O4 K1 Cu1 84.13(5) . . ?
O8 K1 Cu1 95.54(5) . . ?
O1 K1 Cu1 83.00(5) . . ?
O5 K1 Cu1 96.01(5) . . ?
Cu2 K1 Cu1 177.89(3) . . ?
C9 N1 C10 123.5(3) . . ?
C9 N1 Cu1 125.0(2) . . ?
C10 N1 Cu1 111.4(2) . . ?
C16 N2 C15 123.6(3) . . ?
C16 N2 Cu1 124.9(2) . . ?
C15 N2 Cu1 111.50(19) . . ?
C3 O1 C2 117.8(3) . . ?
C3 O1 K1 112.68(17) . . ?
C2 O1 K1 125.5(2) . . ?
C4 O2 Cu1 126.64(19) . . ?
C4 O2 K1 127.37(18) . . ?
Cu1 O2 K1 101.55(9) . . ?
C18 O3 Cu1 126.5(2) . . ?
C18 O3 K1 123.18(19) . . ?
Cu1 O3 K1 101.64(9) . . ?
C19 O4 C23 117.4(3) . . ?
C19 O4 K1 112.21(18) . . ?
C23 O4 K1 123.14(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 108.0(3) . . ?
O1 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C8 125.5(3) . . ?
O1 C3 C4 114.4(3) . . ?
C8 C3 C4 120.1(3) . . ?
O2 C4 C5 124.7(3) . . ?
O2 C4 C3 116.6(3) . . ?
C5 C4 C3 118.6(3) . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 C9 122.7(3) . . ?
C6 C5 C9 117.5(3) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C3 C8 C7 120.2(3) . . ?
C3 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
N1 C9 C5 125.8(3) . . ?
N1 C9 H9A 117.1 . . ?
C5 C9 H9A 117.1 . . ?
N1 C10 C11 116.6(3) . . ?
N1 C10 C15 107.6(2) . . ?
C11 C10 C15 111.2(3) . . ?
N1 C10 H10A 107.0 . . ?
C11 C10 H10A 107.0 . . ?
C15 C10 H10A 107.0 . . ?
C10 C11 C12 108.1(3) . . ?
C10 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
C13 C12 C11 111.8(3) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 112.0(3) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 108.8(3) . . ?
C15 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N2 C15 C14 116.2(3) . . ?
N2 C15 C10 106.6(2) . . ?
C14 C15 C10 110.8(2) . . ?
N2 C15 H15A 107.7 . . ?
C14 C15 H15A 107.7 . . ?
C10 C15 H15A 107.7 . . ?
N2 C16 C17 125.6(3) . . ?
N2 C16 H16A 117.2 . . ?
C17 C16 H16A 117.2 . . ?
C18 C17 C22 119.6(3) . . ?
C18 C17 C16 122.9(3) . . ?
C22 C17 C16 117.4(3) . . ?
O3 C18 C17 125.0(3) . . ?
O3 C18 C19 116.7(3) . . ?
C17 C18 C19 118.3(3) . . ?
O4 C19 C20 125.2(3) . . ?
O4 C19 C18 114.0(3) . . ?
C20 C19 C18 120.7(3) . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C17 121.0(3) . . ?
C21 C22 H22A 119.5 . . ?
C17 C22 H22A 119.5 . . ?
O4 C23 C24 107.7(3) . . ?
O4 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O4 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 N3 C34 123.7(3) . . ?
C33 N3 Cu2 125.4(2) . . ?
C34 N3 Cu2 110.7(2) . . ?
C40 N4 C39 123.6(3) . . ?
C40 N4 Cu2 124.8(2) . . ?
C39 N4 Cu2 111.6(2) . . ?
C27 O5 C26 117.5(3) . . ?
C27 O5 K1 110.44(17) . . ?
C26 O5 K1 126.26(19) . . ?
C28 O6 Cu2 126.54(19) . . ?
C28 O6 K1 124.27(18) . . ?
Cu2 O6 K1 99.44(9) . . ?
C42 O7 Cu2 126.6(2) . . ?
C42 O7 K1 125.41(19) . . ?
Cu2 O7 K1 100.66(9) . . ?
C43 O8 C47 117.5(3) . . ?
C43 O8 K1 111.69(18) . . ?
C47 O8 K1 125.9(2) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C25 107.0(3) . . ?
O5 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
O5 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
O5 C27 C32 124.9(3) . . ?
O5 C27 C28 113.8(3) . . ?
C32 C27 C28 121.2(3) . . ?
O6 C28 C29 124.9(3) . . ?
O6 C28 C27 117.0(3) . . ?
C29 C28 C27 118.1(3) . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 C33 122.5(3) . . ?
C30 C29 C33 118.1(3) . . ?
C31 C30 C29 121.5(3) . . ?
C31 C30 H30A 119.2 . . ?
C29 C30 H30A 119.2 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C27 C32 C31 119.7(3) . . ?
C27 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
N3 C33 C29 125.8(3) . . ?
N3 C33 H33A 117.1 . . ?
C29 C33 H33A 117.1 . . ?
N3 C34 C35 117.1(3) . . ?
N3 C34 C39 106.9(2) . . ?
C35 C34 C39 111.0(3) . . ?
N3 C34 H34A 107.1 . . ?
C35 C34 H34A 107.1 . . ?
C39 C34 H34A 107.1 . . ?
C34 C35 C36 109.8(3) . . ?
C34 C35 H35A 109.7 . . ?
C36 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
C36 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C35 C36 C37 110.5(3) . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C36 112.1(3) . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C39 109.7(3) . . ?
C37 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
N4 C39 C38 116.2(3) . . ?
N4 C39 C34 106.8(2) . . ?
C38 C39 C34 110.2(3) . . ?
N4 C39 H39A 107.8 . . ?
C38 C39 H39A 107.8 . . ?
C34 C39 H39A 107.8 . . ?
N4 C40 C41 125.9(3) . . ?
N4 C40 H40A 117.1 . . ?
C41 C40 H40A 117.1 . . ?
C42 C41 C46 119.5(3) . . ?
C42 C41 C40 122.7(3) . . ?
C46 C41 C40 117.8(3) . . ?
O7 C42 C41 125.2(3) . . ?
O7 C42 C43 116.4(3) . . ?
C41 C42 C43 118.4(3) . . ?
O8 C43 C44 125.7(3) . . ?
O8 C43 C42 113.6(3) . . ?
C44 C43 C42 120.7(3) . . ?
C43 C44 C45 119.6(3) . . ?
C43 C44 H44A 120.2 . . ?
C45 C44 H44A 120.2 . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 H45A 119.7 . . ?
C44 C45 H45A 119.7 . . ?
C45 C46 C41 121.1(3) . . ?
C45 C46 H46A 119.5 . . ?
C41 C46 H46A 119.5 . . ?
O8 C47 C48 107.7(3) . . ?
O8 C47 H47A 110.2 . . ?
C48 C47 H47A 110.2 . . ?
O8 C47 H47B 110.2 . . ?
C48 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C100 O100 H100 109.5 . . ?
O100 C100 H10B 109.5 . . ?
O100 C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O100 C100 H10D 109.5 . . ?
H10B C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.113

# Attachment 'GQ68.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 753176'
#TrackingRef 'GQ68.cif'

_audit_creation_date             09-09-15
_audit_creation_method           CRYSTALS_ver_12.86

_oxford_structure_analysis_title '3t in P1'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   9.830(2)
_cell_length_b                   11.531(2)
_cell_length_c                   12.209(2)
_cell_angle_alpha                105.53(3)
_cell_angle_beta                 103.18(3)
_cell_angle_gamma                105.74(3)
_cell_volume                     1214.0(6)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            1

# Given Formula = C50 H60 Cu2 K1 N5 O9 S1
# Dc = 1.47 Fooo = 556.40 Mu = 10.66 M = 1073.31
# Found Formula = C49.80 H59.20 Cu2 K1 N5 O8.80 S1
# Dc = 1.46 FOOO = 556.40 Mu = 10.66 M = 1066.90

_chemical_formula_sum            'C49.80 H59.20 Cu2 K1 N5 O8.80 S1'
_chemical_formula_moiety         'C48 H56 Cu2 K N4 O8, 0.8(C H4 O), C N S'
_chemical_compound_source        ?
_chemical_formula_weight         1066.90

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    173

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_max          0.60

_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             556.400
_exptl_absorpt_coefficient_mu    1.066

# Sheldrick geometric approximatio 0.94 0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       \w

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_cell_refinement       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        'XRED (Stoe & Cie 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      173
_diffrn_reflns_number            56546
_reflns_number_total             15546
_diffrn_reflns_av_R_equivalents  0.081
# Number of reflections with Friedels Law is 8351
# Number of reflections without Friedels Law is 15546
# Theoretical number of reflections is about 8442

_diffrn_reflns_theta_min         2.276
_diffrn_reflns_theta_max         32.015
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        31.375
_diffrn_measured_fraction_theta_full 0.996

_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       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              -18
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   2.18
_oxford_diffrn_Wilson_scale      7.62

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.31
_refine_diff_density_max         0.90

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         13799
_refine_ls_number_restraints     3
_refine_ls_number_parameters     614
_oxford_refine_ls_R_factor_ref   0.0414
_refine_ls_wR_factor_ref         0.0469
_refine_ls_goodness_of_fit_ref   1.0761
_refine_ls_shift/su_max          0.000512

# The values computed from all data
_oxford_reflns_number_all        15512
_refine_ls_R_factor_all          0.0466
_refine_ls_wR_factor_all         0.0543

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                14024
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_gt          0.0474

# The Flack parameter was determined before Friedel pairs were merged
_refine_ls_abs_structure_Flack   0.015(8)
_refine_ls_abs_structure_details 'Flack (1983), 7195 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.277 0.172 0.656E-01
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Stoe & Cie (1996). IPDS Software.

Stoe & Cie (1996). XRED V1.08.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Cu1 Cu 0.84950(6) 0.45930(5) 0.56273(4) 0.0240 1.0000 Uani . . . . . . .
Cu2 Cu 0.13333(6) 0.52625(5) 0.42885(4) 0.0241 1.0000 Uani . . . . . . .
K1 K 0.49109(11) 0.49433(10) 0.49241(9) 0.0371 1.0000 Uani . . . . . . .
N1 N 1.0140(3) 0.5374(3) 0.7107(2) 0.0268 1.0000 Uani . . . . . . .
N2 N 0.9130(3) 0.3130(2) 0.5371(2) 0.0275 1.0000 Uani . . . . . . .
N3 N -0.0496(3) 0.4437(2) 0.2948(2) 0.0267 1.0000 Uani . . . . . . .
N4 N 0.0920(3) 0.6833(2) 0.4413(2) 0.0278 1.0000 Uani . . . . . . .
N5 N 1.0004(4) 0.5085(4) 1.0080(3) 0.0474 1.0000 Uani . . . . . . .
O1 O 0.6861(3) 0.7799(2) 0.5565(2) 0.0323 1.0000 Uani . . . . . . .
O2 O 0.4442(3) 0.3189(2) 0.24271(19) 0.0332 1.0000 Uani . . . . . . .
O3 O 0.7949(3) 0.6059(2) 0.5798(2) 0.0297 1.0000 Uani . . . . . . .
O4 O 0.6729(2) 0.3750(2) 0.42878(18) 0.0277 1.0000 Uani . . . . . . .
O5 O 0.2891(3) 0.1951(2) 0.4215(2) 0.0323 1.0000 Uani . . . . . . .
O6 O 0.1855(2) 0.3773(2) 0.40796(19) 0.0257 1.0000 Uani . . . . . . .
O7 O 0.3077(3) 0.6072(2) 0.56563(19) 0.0288 1.0000 Uani . . . . . . .
O8 O 0.5356(3) 0.6654(2) 0.75052(19) 0.0324 1.0000 Uani . . . . . . .
O9 O 0.8612(5) 0.2441(3) 0.9032(3) 0.0701 0.8000 Uani . . . . . . .
S1 S 1.21661(13) 0.75564(9) 1.12652(9) 0.0518 1.0000 Uani . . . . . . .
C1 C 0.5034(4) 0.8105(3) 0.4174(3) 0.0409 1.0000 Uani . . . . . . .
C2 C 0.6285(4) 0.8752(3) 0.5337(3) 0.0355 1.0000 Uani . . . . . . .
C3 C 0.8662(4) 0.7191(3) 0.6643(3) 0.0262 1.0000 Uani . . . . . . .
C4 C 0.8094(4) 0.8189(3) 0.6550(3) 0.0277 1.0000 Uani . . . . . . .
C5 C 0.8762(4) 0.9405(3) 0.7416(3) 0.0340 1.0000 Uani . . . . . . .
C6 C 0.9994(4) 0.9683(3) 0.8406(3) 0.0367 1.0000 Uani . . . . . . .
C7 C 1.0560(4) 0.8738(3) 0.8522(3) 0.0356 1.0000 Uani . . . . . . .
C8 C 0.9927(4) 0.7487(3) 0.7638(3) 0.0276 1.0000 Uani . . . . . . .
C9 C 1.0574(3) 0.6554(3) 0.7832(3) 0.0279 1.0000 Uani . . . . . . .
C10 C 1.0742(3) 0.4422(2) 0.7420(2) 0.0271 1.0000 Uani . . . . . . .
C11 C 1.2321(4) 0.4931(3) 0.8285(3) 0.0335 1.0000 Uani . . . . . . .
C12 C 1.2720(4) 0.3811(3) 0.8521(3) 0.0391 1.0000 Uani . . . . . . .
C13 C 1.2549(4) 0.2792(3) 0.7363(3) 0.0436 1.0000 Uani . . . . . . .
C14 C 1.0989(4) 0.2299(3) 0.6459(3) 0.0387 1.0000 Uani . . . . . . .
C15 C 1.0609(3) 0.3439(2) 0.6237(2) 0.0287 1.0000 Uani . . . . . . .
C16 C 0.8428(4) 0.2052(3) 0.4489(3) 0.0303 1.0000 Uani . . . . . . .
C17 C 0.7064(4) 0.1729(3) 0.3538(3) 0.0305 1.0000 Uani . . . . . . .
C18 C 0.6496(4) 0.0502(3) 0.2613(3) 0.0373 1.0000 Uani . . . . . . .
C19 C 0.5270(4) 0.0171(3) 0.1649(3) 0.0410 1.0000 Uani . . . . . . .
C20 C 0.4552(4) 0.1054(3) 0.1546(3) 0.0389 1.0000 Uani . . . . . . .
C21 C 0.5070(4) 0.2255(3) 0.2439(3) 0.0309 1.0000 Uani . . . . . . .
C22 C 0.6336(3) 0.2621(3) 0.3471(3) 0.0262 1.0000 Uani . . . . . . .
C23 C 0.3253(4) 0.2954(4) 0.1379(3) 0.0359 1.0000 Uani . . . . . . .
C24 C 0.2817(4) 0.4121(4) 0.1562(3) 0.0401 1.0000 Uani . . . . . . .
C25 C 0.4768(4) 0.1513(3) 0.5468(3) 0.0395 1.0000 Uani . . . . . . .
C26 C 0.3445(4) 0.0939(3) 0.4325(3) 0.0346 1.0000 Uani . . . . . . .
C27 C 0.1099(4) 0.2648(3) 0.3210(3) 0.0255 1.0000 Uani . . . . . . .
C28 C 0.1655(4) 0.1625(3) 0.3241(3) 0.0290 1.0000 Uani . . . . . . .
C29 C 0.0982(4) 0.0434(3) 0.2342(3) 0.0346 1.0000 Uani . . . . . . .
C30 C -0.0264(4) 0.0211(3) 0.1364(3) 0.0375 1.0000 Uani . . . . . . .
C31 C -0.0831(4) 0.1155(3) 0.1323(3) 0.0324 1.0000 Uani . . . . . . .
C32 C -0.0172(4) 0.2382(3) 0.2244(3) 0.0279 1.0000 Uani . . . . . . .
C33 C -0.0913(4) 0.3312(3) 0.2177(3) 0.0296 1.0000 Uani . . . . . . .
C34 C -0.1366(3) 0.5298(2) 0.2877(2) 0.0280 1.0000 Uani . . . . . . .
C35 C -0.2522(4) 0.4959(3) 0.1663(3) 0.0334 1.0000 Uani . . . . . . .
C36 C -0.3261(3) 0.5972(3) 0.1739(3) 0.0410 1.0000 Uani . . . . . . .
C37 C -0.2116(3) 0.7321(3) 0.2155(3) 0.0441 1.0000 Uani . . . . . . .
C38 C -0.0976(4) 0.7663(3) 0.3386(3) 0.0379 1.0000 Uani . . . . . . .
C39 C -0.0214(3) 0.6666(2) 0.3309(2) 0.0289 1.0000 Uani . . . . . . .
C40 C 0.1556(4) 0.7890(3) 0.5323(3) 0.0305 1.0000 Uani . . . . . . .
C41 C 0.2778(4) 0.8127(3) 0.6358(3) 0.0288 1.0000 Uani . . . . . . .
C42 C 0.3312(4) 0.9330(3) 0.7293(3) 0.0372 1.0000 Uani . . . . . . .
C43 C 0.4508(4) 0.9641(3) 0.8300(3) 0.0416 1.0000 Uani . . . . . . .
C44 C 0.5233(4) 0.8761(3) 0.8400(3) 0.0367 1.0000 Uani . . . . . . .
C45 C 0.4746(4) 0.7580(3) 0.7508(2) 0.0287 1.0000 Uani . . . . . . .
C46 C 0.3490(4) 0.7225(3) 0.6461(3) 0.0281 1.0000 Uani . . . . . . .
C47 C 0.6515(4) 0.6880(4) 0.8589(3) 0.0386 1.0000 Uani . . . . . . .
C48 C 0.6869(4) 0.5666(4) 0.8419(3) 0.0437 1.0000 Uani . . . . . . .
C49 C 1.0891(3) 0.6112(3) 1.0575(2) 0.0366 1.0000 Uani . . . . . . .
C50 C 0.7377(5) 0.2366(4) 0.8212(4) 0.0545 0.8000 Uani . . . . . . .
H11 H 0.4663 0.8745 0.3988 0.0640 1.0000 Uiso R . . . . . .
H13 H 0.5384 0.7708 0.3555 0.0639 1.0000 Uiso R . . . . . .
H12 H 0.4264 0.7461 0.4253 0.0637 1.0000 Uiso R . . . . . .
H21 H 0.7062 0.9451 0.5295 0.0440 1.0000 Uiso R . . . . . .
H22 H 0.5924 0.9118 0.5976 0.0432 1.0000 Uiso R . . . . . .
H51 H 0.8375 1.0056 0.7342 0.0399 1.0000 Uiso R . . . . . .
H61 H 1.0448 1.0516 0.8989 0.0407 1.0000 Uiso R . . . . . .
H71 H 1.1382 0.8916 0.9198 0.0372 1.0000 Uiso R . . . . . .
H91 H 1.1423 0.6747 0.8546 0.0310 1.0000 Uiso R . . . . . .
H101 H 1.0056 0.3957 0.7771 0.0336 1.0000 Uiso R . . . . . .
H111 H 1.3010 0.5356 0.7921 0.0422 1.0000 Uiso R . . . . . .
H112 H 1.2369 0.5549 0.9021 0.0417 1.0000 Uiso R . . . . . .
H121 H 1.2073 0.3406 0.8914 0.0510 1.0000 Uiso R . . . . . .
H122 H 1.3776 0.4131 0.9035 0.0511 1.0000 Uiso R . . . . . .
H131 H 1.3256 0.3170 0.7003 0.0582 1.0000 Uiso R . . . . . .
H132 H 1.2768 0.2061 0.7522 0.0582 1.0000 Uiso R . . . . . .
H142 H 1.0966 0.1714 0.5701 0.0480 1.0000 Uiso R . . . . . .
H141 H 1.0278 0.1847 0.6766 0.0478 1.0000 Uiso R . . . . . .
H151 H 1.1343 0.3875 0.5922 0.0368 1.0000 Uiso R . . . . . .
H161 H 0.8874 0.1408 0.4465 0.0400 1.0000 Uiso R . . . . . .
H181 H 0.7011 -0.0072 0.2681 0.0423 1.0000 Uiso R . . . . . .
H191 H 0.4930 -0.0624 0.1051 0.0444 1.0000 Uiso R . . . . . .
H201 H 0.3711 0.0818 0.0871 0.0389 1.0000 Uiso R . . . . . .
H232 H 0.3618 0.2804 0.0682 0.0388 1.0000 Uiso R . . . . . .
H231 H 0.2432 0.2181 0.1269 0.0384 1.0000 Uiso R . . . . . .
H241 H 0.1933 0.3955 0.0915 0.0606 1.0000 Uiso R . . . . . .
H243 H 0.3639 0.4819 0.1579 0.0611 1.0000 Uiso R . . . . . .
H242 H 0.2611 0.4363 0.2327 0.0602 1.0000 Uiso R . . . . . .
H251 H 0.5186 0.0850 0.5552 0.0670 1.0000 Uiso R . . . . . .
H252 H 0.4499 0.1833 0.6167 0.0667 1.0000 Uiso R . . . . . .
H253 H 0.5528 0.2220 0.5429 0.0665 1.0000 Uiso R . . . . . .
H262 H 0.2661 0.0240 0.4373 0.0435 1.0000 Uiso R . . . . . .
H261 H 0.3747 0.0629 0.3629 0.0430 1.0000 Uiso R . . . . . .
H291 H 0.1380 -0.0222 0.2365 0.0401 1.0000 Uiso R . . . . . .
H301 H -0.0697 -0.0593 0.0730 0.0387 1.0000 Uiso R . . . . . .
H311 H -0.1689 0.0984 0.0668 0.0348 1.0000 Uiso R . . . . . .
H331 H -0.1793 0.3020 0.1507 0.0350 1.0000 Uiso R . . . . . .
H341 H -0.1866 0.5284 0.3487 0.0343 1.0000 Uiso R . . . . . .
H352 H -0.3269 0.4098 0.1454 0.0401 1.0000 Uiso R . . . . . .
H351 H -0.2046 0.4928 0.1067 0.0397 1.0000 Uiso R . . . . . .
H361 H -0.3972 0.5762 0.0932 0.0498 1.0000 Uiso R . . . . . .
H362 H -0.3800 0.5931 0.2301 0.0496 1.0000 Uiso R . . . . . .
H371 H -0.2609 0.7943 0.2169 0.0551 1.0000 Uiso R . . . . . .
H372 H -0.1584 0.7350 0.1575 0.0545 1.0000 Uiso R . . . . . .
H381 H -0.1468 0.7646 0.4000 0.0470 1.0000 Uiso R . . . . . .
H382 H -0.0247 0.8518 0.3650 0.0468 1.0000 Uiso R . . . . . .
H391 H 0.0309 0.6713 0.2711 0.0349 1.0000 Uiso R . . . . . .
H401 H 0.1178 0.8568 0.5317 0.0369 1.0000 Uiso R . . . . . .
H421 H 0.2810 0.9891 0.7227 0.0451 1.0000 Uiso R . . . . . .
H431 H 0.4813 1.0419 0.8933 0.0451 1.0000 Uiso R . . . . . .
H441 H 0.6064 0.8979 0.9075 0.0399 1.0000 Uiso R . . . . . .
H471 H 0.6179 0.7105 0.9301 0.0419 1.0000 Uiso R . . . . . .
H472 H 0.7387 0.7624 0.8711 0.0419 1.0000 Uiso R . . . . . .
H482 H 0.7653 0.5776 0.9128 0.0659 1.0000 Uiso R . . . . . .
H481 H 0.5968 0.4972 0.8315 0.0662 1.0000 Uiso R . . . . . .
H483 H 0.7218 0.5447 0.7721 0.0652 1.0000 Uiso R . . . . . .
H502 H 0.6868 0.2788 0.8648 0.0739 0.8000 Uiso R . . . . . .
H501 H 0.6813 0.1502 0.7813 0.0743 0.8000 Uiso R . . . . . .
H503 H 0.7679 0.2763 0.7681 0.0748 0.8000 Uiso R . . . . . .
H1 H 0.9127 0.3285 0.9390 0.0885 0.8000 Uiso R . . . . . .
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
Cu1 0.02556(16) 0.02314(13) 0.02263(13) 0.00622(10) 0.00665(12) 0.01055(11)
Cu2 0.02465(15) 0.02267(13) 0.02452(13) 0.00706(11) 0.00684(12) 0.00979(11)
K1 0.02783(18) 0.03646(18) 0.0392(2) 0.00169(15) 0.00736(16) 0.01389(14)
N1 0.0279(11) 0.0297(10) 0.0248(9) 0.0089(7) 0.0090(8) 0.0134(8)
N2 0.0337(11) 0.0269(10) 0.0274(9) 0.0100(7) 0.0125(8) 0.0166(8)
N3 0.0235(10) 0.0279(9) 0.0271(9) 0.0108(8) 0.0052(8) 0.0082(7)
N4 0.0269(10) 0.0255(9) 0.0346(11) 0.0128(8) 0.0116(8) 0.0110(7)
N5 0.0387(13) 0.0547(19) 0.0405(14) 0.0098(13) 0.0135(12) 0.0103(12)
O1 0.0338(11) 0.0273(9) 0.0327(9) 0.0085(7) 0.0033(8) 0.0143(8)
O2 0.0315(12) 0.0352(11) 0.0250(9) 0.0090(8) 0.0015(8) 0.0078(9)
O3 0.0301(11) 0.0238(9) 0.0280(9) 0.0031(8) 0.0019(9) 0.0109(8)
O4 0.0261(10) 0.0249(9) 0.0241(9) 0.0023(7) 0.0016(8) 0.0088(8)
O5 0.0406(12) 0.0277(9) 0.0312(9) 0.0095(7) 0.0102(9) 0.0182(8)
O6 0.0284(11) 0.0212(9) 0.0261(9) 0.0051(7) 0.0067(8) 0.0116(8)
O7 0.0308(11) 0.0247(9) 0.0260(9) 0.0031(7) 0.0048(8) 0.0120(8)
O8 0.0303(11) 0.0319(11) 0.0278(10) 0.0055(8) 0.0035(8) 0.0101(9)
O9 0.093(3) 0.0377(14) 0.0555(18) 0.0167(13) -0.0120(18) 0.0168(15)
S1 0.0629(6) 0.0395(4) 0.0416(4) 0.0071(3) 0.0160(4) 0.0088(3)
C1 0.0490(17) 0.0423(15) 0.0390(14) 0.0174(12) 0.0117(13) 0.0267(13)
C2 0.0457(16) 0.0296(12) 0.0376(13) 0.0138(10) 0.0147(12) 0.0203(11)
C3 0.0255(14) 0.0245(12) 0.0239(11) 0.0056(10) 0.0063(10) 0.0060(10)
C4 0.0314(14) 0.0222(11) 0.0287(11) 0.0067(9) 0.0106(10) 0.0095(10)
C5 0.0402(16) 0.0271(13) 0.0357(13) 0.0103(10) 0.0132(12) 0.0133(11)
C6 0.0426(17) 0.0206(11) 0.0384(14) 0.0023(10) 0.0107(12) 0.0083(11)
C7 0.0343(17) 0.0303(14) 0.0320(14) 0.0033(11) 0.0074(12) 0.0062(12)
C8 0.0262(14) 0.0251(12) 0.0278(12) 0.0062(10) 0.0065(11) 0.0082(10)
C9 0.0263(13) 0.0287(12) 0.0239(10) 0.0043(9) 0.0066(10) 0.0085(9)
C10 0.0274(10) 0.0320(10) 0.0266(9) 0.0119(8) 0.0105(8) 0.0148(8)
C11 0.0307(16) 0.0419(17) 0.0333(14) 0.0152(13) 0.0114(13) 0.0181(13)
C12 0.0405(15) 0.0547(15) 0.0331(12) 0.0211(11) 0.0123(11) 0.0276(12)
C13 0.0492(16) 0.0523(15) 0.0439(14) 0.0218(12) 0.0152(12) 0.0353(13)
C14 0.0476(18) 0.0359(14) 0.0408(15) 0.0166(12) 0.0139(13) 0.0244(13)
C15 0.0306(11) 0.0337(10) 0.0290(9) 0.0131(8) 0.0138(8) 0.0170(8)
C16 0.0359(14) 0.0275(11) 0.0341(12) 0.0115(9) 0.0182(11) 0.0148(10)
C17 0.0359(17) 0.0243(13) 0.0292(13) 0.0051(11) 0.0146(13) 0.0085(11)
C18 0.0423(19) 0.0240(14) 0.0407(16) 0.0013(12) 0.0188(15) 0.0096(12)
C19 0.0431(19) 0.0294(14) 0.0381(16) -0.0025(11) 0.0173(15) 0.0050(13)
C20 0.0339(17) 0.0402(17) 0.0262(13) 0.0002(11) 0.0071(12) 0.0021(13)
C21 0.0311(16) 0.0306(14) 0.0277(13) 0.0078(11) 0.0111(12) 0.0069(11)
C22 0.0259(14) 0.0255(13) 0.0246(12) 0.0059(10) 0.0107(11) 0.0061(10)
C23 0.0273(15) 0.0489(18) 0.0249(12) 0.0122(12) 0.0054(11) 0.0071(13)
C24 0.0304(15) 0.0555(19) 0.0359(14) 0.0224(14) 0.0094(12) 0.0124(13)
C25 0.0521(17) 0.0432(15) 0.0391(14) 0.0182(12) 0.0210(13) 0.0317(13)
C26 0.0423(16) 0.0305(12) 0.0402(14) 0.0160(10) 0.0163(12) 0.0209(11)
C27 0.0293(15) 0.0240(12) 0.0255(11) 0.0086(10) 0.0119(11) 0.0103(10)
C28 0.0309(14) 0.0294(13) 0.0280(11) 0.0105(10) 0.0097(10) 0.0120(10)
C29 0.0428(17) 0.0221(12) 0.0379(14) 0.0059(10) 0.0171(12) 0.0113(11)
C30 0.0390(16) 0.0292(13) 0.0315(13) 0.0022(10) 0.0083(11) 0.0039(11)
C31 0.0306(15) 0.0282(13) 0.0282(12) 0.0035(10) 0.0051(11) 0.0052(11)
C32 0.0277(14) 0.0264(13) 0.0251(12) 0.0050(10) 0.0090(11) 0.0063(10)
C33 0.0253(13) 0.0341(13) 0.0297(12) 0.0131(10) 0.0080(10) 0.0100(10)
C34 0.0247(10) 0.0320(10) 0.0325(10) 0.0154(8) 0.0126(8) 0.0112(8)
C35 0.0263(15) 0.0402(16) 0.0357(14) 0.0178(13) 0.0077(12) 0.0124(12)
C36 0.0302(13) 0.0495(14) 0.0489(16) 0.0249(13) 0.0098(11) 0.0180(11)
C37 0.0410(15) 0.0430(13) 0.0549(16) 0.0261(12) 0.0101(13) 0.0205(11)
C38 0.0359(15) 0.0354(14) 0.0500(17) 0.0201(12) 0.0143(13) 0.0191(11)
C39 0.0266(10) 0.0303(9) 0.0328(10) 0.0139(8) 0.0097(9) 0.0116(8)
C40 0.0325(13) 0.0271(12) 0.0358(13) 0.0126(10) 0.0138(11) 0.0128(10)
C41 0.0318(16) 0.0228(13) 0.0308(13) 0.0059(10) 0.0134(12) 0.0089(11)
C42 0.048(2) 0.0262(14) 0.0375(16) 0.0070(12) 0.0183(15) 0.0136(13)
C43 0.053(2) 0.0261(14) 0.0350(15) -0.0004(11) 0.0147(15) 0.0081(13)
C44 0.0427(19) 0.0287(13) 0.0298(13) 0.0036(11) 0.0117(13) 0.0057(12)
C45 0.0296(15) 0.0271(13) 0.0228(11) 0.0048(10) 0.0077(11) 0.0047(11)
C46 0.0318(16) 0.0230(13) 0.0270(12) 0.0057(10) 0.0113(12) 0.0074(11)
C47 0.0342(17) 0.0459(18) 0.0262(13) 0.0100(12) 0.0019(12) 0.0092(13)
C48 0.0391(18) 0.055(2) 0.0397(16) 0.0222(15) 0.0085(14) 0.0191(15)
C49 0.0350(12) 0.0472(13) 0.0322(11) 0.0153(10) 0.0133(10) 0.0180(10)
C50 0.048(2) 0.0412(19) 0.058(3) 0.0191(18) 0.005(2) 0.0001(16)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3714(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . Cu2 1_655 3.5549(10) yes
Cu1 . N1 . 1.923(3) yes
Cu1 . N2 . 1.926(2) yes
Cu1 . O3 . 1.882(2) yes
Cu1 . O4 . 1.890(2) yes
Cu2 . N3 . 1.927(3) yes
Cu2 . N4 . 1.936(2) yes
Cu2 . O6 . 1.893(2) yes
Cu2 . O7 . 1.895(2) yes
K1 . O1 . 3.105(3) yes
K1 . O2 . 3.025(3) yes
K1 . O3 . 2.728(3) yes
K1 . O4 . 2.662(2) yes
K1 . O5 . 3.239(3) yes
K1 . O6 . 2.748(3) yes
K1 . O7 . 2.670(2) yes
K1 . O8 . 3.096(3) yes
N1 . C9 . 1.298(4) yes
N1 . C10 . 1.475(3) yes
N2 . C15 . 1.475(4) yes
N2 . C16 . 1.288(4) yes
N3 . C33 . 1.273(4) yes
N3 . C34 . 1.482(3) yes
N4 . C39 . 1.468(4) yes
N4 . C40 . 1.287(4) yes
N5 . C49 . 1.159(4) yes
O1 . C2 . 1.427(4) yes
O1 . C4 . 1.366(4) yes
O2 . C21 . 1.381(4) yes
O2 . C23 . 1.427(4) yes
O3 . C3 . 1.309(4) yes
O4 . C22 . 1.302(4) yes
O5 . C26 . 1.440(4) yes
O5 . C28 . 1.373(4) yes
O6 . C27 . 1.320(4) yes
O7 . C46 . 1.313(4) yes
O8 . C45 . 1.359(4) yes
O8 . C47 . 1.444(4) yes
O9 . C50 . 1.351(6) yes
O9 . H1 . 0.893 no
S1 . C49 . 1.640(3) yes
C1 . C2 . 1.491(5) yes
C1 . H11 . 0.963 no
C1 . H13 . 0.958 no
C1 . H12 . 0.948 no
C2 . H21 . 0.970 no
C2 . H22 . 0.971 no
C3 . C4 . 1.428(4) yes
C3 . C8 . 1.413(5) yes
C4 . C5 . 1.380(4) yes
C5 . C6 . 1.395(5) yes
C5 . H51 . 0.944 no
C6 . C7 . 1.375(5) yes
C6 . H61 . 0.941 no
C7 . C8 . 1.416(4) yes
C7 . H71 . 0.944 no
C8 . C9 . 1.435(5) yes
C9 . H91 . 0.984 no
C10 . C11 . 1.515(4) yes
C10 . C15 . 1.530(3) yes
C10 . H101 . 0.992 no
C11 . C12 . 1.526(4) yes
C11 . H111 . 0.985 no
C11 . H112 . 0.967 no
C12 . C13 . 1.517(4) yes
C12 . H121 . 0.976 no
C12 . H122 . 0.989 no
C13 . C14 . 1.520(5) yes
C13 . H131 . 0.972 no
C13 . H132 . 0.980 no
C14 . C15 . 1.534(4) yes
C14 . H142 . 0.980 no
C14 . H141 . 0.962 no
C15 . H151 . 0.978 no
C16 . C17 . 1.439(5) yes
C16 . H161 . 0.957 no
C17 . C18 . 1.420(4) yes
C17 . C22 . 1.412(5) yes
C18 . C19 . 1.359(5) yes
C18 . H181 . 0.946 no
C19 . C20 . 1.402(6) yes
C19 . H191 . 0.922 no
C20 . C21 . 1.386(4) yes
C20 . H201 . 0.940 no
C21 . C22 . 1.424(5) yes
C23 . C24 . 1.497(6) yes
C23 . H232 . 0.987 no
C23 . H231 . 0.980 no
C24 . H241 . 0.965 no
C24 . H243 . 0.965 no
C24 . H242 . 0.984 no
C25 . C26 . 1.512(5) yes
C25 . H251 . 0.979 no
C25 . H252 . 0.961 no
C25 . H253 . 0.965 no
C26 . H262 . 0.978 no
C26 . H261 . 0.973 no
C27 . C28 . 1.433(4) yes
C27 . C32 . 1.405(5) yes
C28 . C29 . 1.377(4) yes
C29 . C30 . 1.410(5) yes
C29 . H291 . 0.946 no
C30 . C31 . 1.358(5) yes
C30 . H301 . 0.944 no
C31 . C32 . 1.416(4) yes
C31 . H311 . 0.952 no
C32 . C33 . 1.459(5) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.524(4) yes
C34 . C39 . 1.536(3) yes
C34 . H341 . 0.982 no
C35 . C36 . 1.528(4) yes
C35 . H352 . 0.987 no
C35 . H351 . 0.948 no
C36 . C37 . 1.520(4) yes
C36 . H361 . 0.992 no
C36 . H362 . 0.961 no
C37 . C38 . 1.532(5) yes
C37 . H371 . 0.967 no
C37 . H372 . 0.974 no
C38 . C39 . 1.528(4) yes
C38 . H381 . 0.981 no
C38 . H382 . 0.965 no
C39 . H391 . 0.988 no
C40 . C41 . 1.435(5) yes
C40 . H401 . 0.953 no
C41 . C42 . 1.410(4) yes
C41 . C46 . 1.418(5) yes
C42 . C43 . 1.378(6) yes
C42 . H421 . 0.923 no
C43 . C44 . 1.404(5) yes
C43 . H431 . 0.932 no
C44 . C45 . 1.373(4) yes
C44 . H441 . 0.938 no
C45 . C46 . 1.433(5) yes
C47 . C48 . 1.505(6) yes
C47 . H471 . 0.994 no
C47 . H472 . 0.984 no
C48 . H482 . 0.971 no
C48 . H481 . 0.975 no
C48 . H483 . 0.987 no
C50 . H502 . 0.940 no
C50 . H501 . 0.925 no
C50 . H503 . 0.943 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu2 1_655 Cu1 . N1 . 84.07(8) yes
Cu2 1_655 Cu1 . N2 . 74.28(8) yes
N1 . Cu1 . N2 . 85.97(12) yes
Cu2 1_655 Cu1 . O3 . 101.51(8) yes
N1 . Cu1 . O3 . 94.79(11) yes
N2 . Cu1 . O3 . 175.64(10) yes
Cu2 1_655 Cu1 . O4 . 103.03(8) yes
N1 . Cu1 . O4 . 172.71(10) yes
N2 . Cu1 . O4 . 94.29(11) yes
O3 . Cu1 . O4 . 85.51(10) yes
Cu1 1_455 Cu2 . N3 . 75.75(8) yes
Cu1 1_455 Cu2 . N4 . 83.68(8) yes
N3 . Cu2 . N4 . 85.70(13) yes
Cu1 1_455 Cu2 . O6 . 101.73(7) yes
N3 . Cu2 . O6 . 94.81(11) yes
N4 . Cu2 . O6 . 174.53(10) yes
Cu1 1_455 Cu2 . O7 . 101.54(8) yes
N3 . Cu2 . O7 . 177.27(11) yes
N4 . Cu2 . O7 . 93.81(11) yes
O6 . Cu2 . O7 . 85.93(10) yes
O6 . K1 . O5 . 50.60(7) yes
O6 . K1 . O4 . 122.69(8) yes
O5 . K1 . O4 . 78.18(8) yes
O6 . K1 . O3 . 178.37(9) yes
O5 . K1 . O3 . 128.05(8) yes
O4 . K1 . O3 . 56.71(7) yes
O6 . K1 . O1 . 129.66(8) yes
O5 . K1 . O1 . 179.05(8) yes
O4 . K1 . O1 . 101.16(8) yes
O3 . K1 . O1 . 51.70(7) yes
O6 . K1 . O7 . 56.88(8) yes
O5 . K1 . O7 . 99.96(8) yes
O4 . K1 . O7 . 176.65(9) yes
O3 . K1 . O7 . 123.62(8) yes
O1 . K1 . O7 . 80.74(8) yes
O6 . K1 . O2 . 79.01(8) yes
O5 . K1 . O2 . 64.24(7) yes
O4 . K1 . O2 . 53.83(7) yes
O3 . K1 . O2 . 101.29(8) yes
O1 . K1 . O2 . 114.82(8) yes
O6 . K1 . O8 . 100.25(8) yes
O5 . K1 . O8 . 113.82(7) yes
O4 . K1 . O8 . 125.69(8) yes
O3 . K1 . O8 . 79.40(8) yes
O1 . K1 . O8 . 67.12(7) yes
O7 . K1 . O2 . 127.95(8) yes
O7 . K1 . O8 . 52.42(7) yes
O2 . K1 . O8 . 177.97(9) yes
Cu1 . N1 . C9 . 125.3(2) yes
Cu1 . N1 . C10 . 111.69(18) yes
C9 . N1 . C10 . 122.6(3) yes
Cu1 . N2 . C15 . 111.47(17) yes
Cu1 . N2 . C16 . 124.7(2) yes
C15 . N2 . C16 . 123.6(3) yes
Cu2 . N3 . C33 . 125.6(2) yes
Cu2 . N3 . C34 . 111.69(18) yes
C33 . N3 . C34 . 122.7(3) yes
Cu2 . N4 . C39 . 110.60(18) yes
Cu2 . N4 . C40 . 125.4(2) yes
C39 . N4 . C40 . 124.0(3) yes
C2 . O1 . C4 . 117.7(2) yes
C2 . O1 . K1 . 124.2(2) yes
C4 . O1 . K1 . 111.20(17) yes
C21 . O2 . C23 . 118.1(3) yes
C21 . O2 . K1 . 112.71(17) yes
C23 . O2 . K1 . 124.63(19) yes
Cu1 . O3 . C3 . 126.6(2) yes
Cu1 . O3 . K1 . 100.71(10) yes
C3 . O3 . K1 . 123.5(2) yes
Cu1 . O4 . C22 . 127.1(2) yes
Cu1 . O4 . K1 . 102.83(10) yes
C22 . O4 . K1 . 126.5(2) yes
C26 . O5 . C28 . 116.6(2) yes
C26 . O5 . K1 . 125.86(19) yes
C28 . O5 . K1 . 108.86(17) yes
Cu2 . O6 . C27 . 125.7(2) yes
Cu2 . O6 . K1 . 98.75(9) yes
C27 . O6 . K1 . 125.45(19) yes
Cu2 . O7 . C46 . 126.4(2) yes
Cu2 . O7 . K1 . 101.39(10) yes
C46 . O7 . K1 . 125.7(2) yes
C45 . O8 . C47 . 116.9(3) yes
C45 . O8 . K1 . 111.99(17) yes
C47 . O8 . K1 . 126.7(2) yes
C50 . O9 . H1 . 104.3 no
C2 . C1 . H11 . 108.1 no
C2 . C1 . H13 . 109.7 no
H11 . C1 . H13 . 110.9 no
C2 . C1 . H12 . 109.3 no
H11 . C1 . H12 . 109.9 no
H13 . C1 . H12 . 108.9 no
C1 . C2 . O1 . 107.1(3) yes
C1 . C2 . H21 . 110.9 no
O1 . C2 . H21 . 110.3 no
C1 . C2 . H22 . 110.0 no
O1 . C2 . H22 . 111.0 no
H21 . C2 . H22 . 107.5 no
O3 . C3 . C4 . 116.9(3) yes
O3 . C3 . C8 . 125.0(3) yes
C4 . C3 . C8 . 118.2(3) yes
C3 . C4 . O1 . 113.5(3) yes
C3 . C4 . C5 . 120.6(3) yes
O1 . C4 . C5 . 125.9(3) yes
C4 . C5 . C6 . 120.9(3) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 119.5 no
C5 . C6 . C7 . 119.8(3) yes
C5 . C6 . H61 . 120.3 no
C7 . C6 . H61 . 119.9 no
C6 . C7 . C8 . 121.0(3) yes
C6 . C7 . H71 . 120.2 no
C8 . C7 . H71 . 118.9 no
C7 . C8 . C3 . 119.6(3) yes
C7 . C8 . C9 . 117.5(3) yes
C3 . C8 . C9 . 122.8(3) yes
C8 . C9 . N1 . 125.3(3) yes
C8 . C9 . H91 . 122.9 no
N1 . C9 . H91 . 111.8 no
N1 . C10 . C11 . 117.1(2) yes
N1 . C10 . C15 . 106.93(19) yes
C11 . C10 . C15 . 110.3(2) yes
N1 . C10 . H101 . 106.7 no
C11 . C10 . H101 . 108.6 no
C15 . C10 . H101 . 106.7 no
C10 . C11 . C12 . 109.2(3) yes
C10 . C11 . H111 . 108.8 no
C12 . C11 . H111 . 109.6 no
C10 . C11 . H112 . 108.4 no
C12 . C11 . H112 . 111.0 no
H111 . C11 . H112 . 109.8 no
C11 . C12 . C13 . 111.6(2) yes
C11 . C12 . H121 . 110.4 no
C13 . C12 . H121 . 108.1 no
C11 . C12 . H122 . 109.4 no
C13 . C12 . H122 . 107.5 no
H121 . C12 . H122 . 109.8 no
C12 . C13 . C14 . 112.2(2) yes
C12 . C13 . H131 . 108.5 no
C14 . C13 . H131 . 108.0 no
C12 . C13 . H132 . 110.9 no
C14 . C13 . H132 . 108.8 no
H131 . C13 . H132 . 108.3 no
C13 . C14 . C15 . 109.3(3) yes
C13 . C14 . H142 . 109.1 no
C15 . C14 . H142 . 109.1 no
C13 . C14 . H141 . 109.4 no
C15 . C14 . H141 . 110.2 no
H142 . C14 . H141 . 109.7 no
C14 . C15 . C10 . 110.5(2) yes
C14 . C15 . N2 . 116.5(2) yes
C10 . C15 . N2 . 107.88(19) yes
C14 . C15 . H151 . 108.4 no
C10 . C15 . H151 . 106.9 no
N2 . C15 . H151 . 106.1 no
N2 . C16 . C17 . 126.8(3) yes
N2 . C16 . H161 . 116.0 no
C17 . C16 . H161 . 117.2 no
C16 . C17 . C18 . 118.3(3) yes
C16 . C17 . C22 . 121.8(3) yes
C18 . C17 . C22 . 119.8(3) yes
C17 . C18 . C19 . 121.2(3) yes
C17 . C18 . H181 . 117.8 no
C19 . C18 . H181 . 121.0 no
C18 . C19 . C20 . 120.0(3) yes
C18 . C19 . H191 . 119.8 no
C20 . C19 . H191 . 120.1 no
C19 . C20 . C21 . 120.2(3) yes
C19 . C20 . H201 . 119.3 no
C21 . C20 . H201 . 120.5 no
C20 . C21 . O2 . 124.7(3) yes
C20 . C21 . C22 . 121.1(3) yes
O2 . C21 . C22 . 114.2(3) yes
C21 . C22 . C17 . 117.7(3) yes
C21 . C22 . O4 . 117.5(3) yes
C17 . C22 . O4 . 124.8(3) yes
O2 . C23 . C24 . 107.9(3) yes
O2 . C23 . H232 . 108.4 no
C24 . C23 . H232 . 110.3 no
O2 . C23 . H231 . 107.8 no
C24 . C23 . H231 . 112.5 no
H232 . C23 . H231 . 109.8 no
C23 . C24 . H241 . 110.1 no
C23 . C24 . H243 . 107.9 no
H241 . C24 . H243 . 110.1 no
C23 . C24 . H242 . 111.0 no
H241 . C24 . H242 . 108.7 no
H243 . C24 . H242 . 109.1 no
C26 . C25 . H251 . 108.7 no
C26 . C25 . H252 . 112.3 no
H251 . C25 . H252 . 109.2 no
C26 . C25 . H253 . 110.2 no
H251 . C25 . H253 . 108.6 no
H252 . C25 . H253 . 107.8 no
C25 . C26 . O5 . 107.0(3) yes
C25 . C26 . H262 . 110.3 no
O5 . C26 . H262 . 109.4 no
C25 . C26 . H261 . 110.8 no
O5 . C26 . H261 . 109.0 no
H262 . C26 . H261 . 110.3 no
O6 . C27 . C28 . 116.9(3) yes
O6 . C27 . C32 . 125.5(3) yes
C28 . C27 . C32 . 117.6(3) yes
C27 . C28 . O5 . 114.3(3) yes
C27 . C28 . C29 . 121.0(3) yes
O5 . C28 . C29 . 124.6(3) yes
C28 . C29 . C30 . 120.0(3) yes
C28 . C29 . H291 . 119.9 no
C30 . C29 . H291 . 120.0 no
C29 . C30 . C31 . 120.2(3) yes
C29 . C30 . H301 . 120.0 no
C31 . C30 . H301 . 119.8 no
C30 . C31 . C32 . 120.9(3) yes
C30 . C31 . H311 . 119.3 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C27 . 120.2(3) yes
C31 . C32 . C33 . 117.4(3) yes
C27 . C32 . C33 . 122.3(3) yes
C32 . C33 . N3 . 125.4(3) yes
C32 . C33 . H331 . 115.5 no
N3 . C33 . H331 . 119.1 no
N3 . C34 . C35 . 116.3(2) yes
N3 . C34 . C39 . 106.18(19) yes
C35 . C34 . C39 . 112.0(2) yes
N3 . C34 . H341 . 106.2 no
C35 . C34 . H341 . 109.4 no
C39 . C34 . H341 . 106.1 no
C34 . C35 . C36 . 109.2(3) yes
C34 . C35 . H352 . 108.7 no
C36 . C35 . H352 . 110.8 no
C34 . C35 . H351 . 109.4 no
C36 . C35 . H351 . 110.4 no
H352 . C35 . H351 . 108.3 no
C35 . C36 . C37 . 111.7(2) yes
C35 . C36 . H361 . 108.2 no
C37 . C36 . H361 . 110.1 no
C35 . C36 . H362 . 108.3 no
C37 . C36 . H362 . 109.1 no
H361 . C36 . H362 . 109.3 no
C36 . C37 . C38 . 111.4(2) yes
C36 . C37 . H371 . 110.3 no
C38 . C37 . H371 . 110.9 no
C36 . C37 . H372 . 108.2 no
C38 . C37 . H372 . 108.3 no
H371 . C37 . H372 . 107.6 no
C37 . C38 . C39 . 108.8(3) yes
C37 . C38 . H381 . 111.0 no
C39 . C38 . H381 . 108.1 no
C37 . C38 . H382 . 111.4 no
C39 . C38 . H382 . 110.6 no
H381 . C38 . H382 . 106.8 no
C34 . C39 . C38 . 111.1(2) yes
C34 . C39 . N4 . 107.07(19) yes
C38 . C39 . N4 . 116.7(2) yes
C34 . C39 . H391 . 108.2 no
C38 . C39 . H391 . 107.5 no
N4 . C39 . H391 . 106.0 no
N4 . C40 . C41 . 125.2(3) yes
N4 . C40 . H401 . 117.6 no
C41 . C40 . H401 . 117.2 no
C40 . C41 . C42 . 117.8(3) yes
C40 . C41 . C46 . 123.0(3) yes
C42 . C41 . C46 . 119.1(3) yes
C41 . C42 . C43 . 121.1(3) yes
C41 . C42 . H421 . 118.0 no
C43 . C42 . H421 . 120.8 no
C42 . C43 . C44 . 120.0(3) yes
C42 . C43 . H431 . 120.2 no
C44 . C43 . H431 . 119.7 no
C43 . C44 . C45 . 120.5(3) yes
C43 . C44 . H441 . 120.2 no
C45 . C44 . H441 . 119.3 no
C44 . C45 . O8 . 125.7(3) yes
C44 . C45 . C46 . 120.5(3) yes
O8 . C45 . C46 . 113.7(3) yes
C45 . C46 . C41 . 118.6(3) yes
C45 . C46 . O7 . 116.9(3) yes
C41 . C46 . O7 . 124.4(3) yes
O8 . C47 . C48 . 106.7(3) yes
O8 . C47 . H471 . 110.6 no
C48 . C47 . H471 . 111.7 no
O8 . C47 . H472 . 108.9 no
C48 . C47 . H472 . 112.1 no
H471 . C47 . H472 . 106.9 no
C47 . C48 . H482 . 109.6 no
C47 . C48 . H481 . 108.1 no
H482 . C48 . H481 . 109.1 no
C47 . C48 . H483 . 111.9 no
H482 . C48 . H483 . 107.9 no
H481 . C48 . H483 . 110.2 no
S1 . C49 . N5 . 179.0(3) yes
O9 . C50 . H502 . 106.3 no
O9 . C50 . H501 . 107.0 no
H502 . C50 . H501 . 111.0 no
O9 . C50 . H503 . 108.4 no
H502 . C50 . H503 . 112.4 no
H501 . C50 . H503 . 111.4 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 . H151 . O6 1_655 141 0.98 2.39 3.216(5) yes
C34 . H341 . O4 1_455 141 0.98 2.49 3.311(5) yes
C35 . H351 . N5 1_454 161 0.95 2.56 3.473(5) yes
O9 . H1 . N5 . 173 0.89 1.88 2.766(5) yes

# Attachment 'GQ69_CuCl2.cif'

data_3
_database_code_depnum_ccdc_archive 'CCDC 753177'
#TrackingRef 'GQ69_CuCl2.cif'

_audit_creation_date             09-09-25
_audit_creation_method           CRYSTALS_ver_12.86

_oxford_structure_analysis_title 'gq69_new_123k_0m in P2(1)'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   11.2594(4)
_cell_length_b                   26.5238(9)
_cell_length_c                   16.2911(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.393(2)
_cell_angle_gamma                90
_cell_volume                     4732.9(3)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cs -0.3680 2.1192 20.3892 3.5690 19.1062 0.3107 10.6620 24.3879 1.4953 213.9040
3.3352 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

# Given Formula = C48 H56 Cl2 Cs1 Cu3 N4 O8
# Dc = 1.70 Fooo = 2448.00 Mu = 22.65 M = 2422.89
# Found Formula = C48 H56 Cl2 Cs1 Cu3 N4 O8
# Dc = 1.70 FOOO = 2448.00 Mu = 22.65 M = 2422.89

_chemical_formula_sum            'C48 H56 Cl2 Cs1 Cu3 N4 O8'
_chemical_formula_moiety         'C48 H56 Cs Cu2 N4 O8, Cl2 Cu'
_chemical_compound_source        ?
_chemical_formula_weight         1211.44

_cell_measurement_reflns_used    9809
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_max          0.39

_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             2448
_exptl_absorpt_coefficient_mu    2.265

# Sheldrick geometric approximatio 0.65 0.93
# No experimental values of Tmin/max available
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            57084
_reflns_number_total             21706
_diffrn_reflns_av_R_equivalents  0.025
# Number of reflections with Friedels Law is 11141
# Number of reflections without Friedels Law is 21706
# Theoretical number of reflections is about 10914

_diffrn_reflns_theta_min         1.535
_diffrn_reflns_theta_max         27.542
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        27.542
_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -34
_reflns_limit_k_max              34
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   1.68
_oxford_diffrn_Wilson_scale      199.90

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.61
_refine_diff_density_max         0.72

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         18756
_refine_ls_number_restraints     1
_refine_ls_number_parameters     1190
_oxford_refine_ls_R_factor_ref   0.0201
_refine_ls_wR_factor_ref         0.0223
_refine_ls_goodness_of_fit_ref   1.0968
_refine_ls_shift/su_max          0.003816

# The values computed from all data
_oxford_reflns_number_all        21647
_refine_ls_R_factor_all          0.0250
_refine_ls_wR_factor_all         0.0298

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                19146
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_gt          0.0226

_refine_ls_abs_structure_Flack   0.006(5)
_refine_ls_abs_structure_details 'Flack (1983), 10565 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.133 0.937E-01 0.479E-01
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

# start Validation Reply Form
_vrf_PLAT220_1                   
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.36 Ratio
RESPONSE: Disorder in peripherical parts of molecules is probably dynamic,
it is unlikely that split models would improve substantially the model
;
_vrf_PLAT222_1                   
;
PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) ... 8.43 Ratio
RESPONSE: Disorder in peripherical parts of molecules is probably dynamic,
it is unlikely that split models would improve substantially the model
;
# end Validation Reply Form

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Cs1 Cs 0.320962(14) 0.586104(13) 1.047205(9) 0.0210 1.0000 Uani . . . . . . .
Cu1 Cu 0.24365(3) 0.452613(16) 1.148568(18) 0.0169 1.0000 Uani . . . . . . .
Cu2 Cu 0.36850(3) 0.492169(16) 0.880951(18) 0.0159 1.0000 Uani . . . . . . .
N1 N 0.3004(2) 0.38312(8) 1.15797(13) 0.0195 1.0000 Uani . . . . . . .
N2 N 0.09799(19) 0.42387(8) 1.17532(12) 0.0184 1.0000 Uani . . . . . . .
N3 N 0.51427(19) 0.46873(8) 0.84950(12) 0.0175 1.0000 Uani . . . . . . .
N4 N 0.31768(19) 0.42230(8) 0.86993(12) 0.0178 1.0000 Uani . . . . . . .
O1 O 0.57217(17) 0.52688(8) 1.08263(11) 0.0228 1.0000 Uani . . . . . . .
O2 O 0.38393(17) 0.47721(7) 1.11237(11) 0.0197 1.0000 Uani . . . . . . .
O3 O 0.19592(17) 0.52085(7) 1.16033(11) 0.0202 1.0000 Uani . . . . . . .
O4 O 0.17886(18) 0.61846(7) 1.18521(11) 0.0240 1.0000 Uani . . . . . . .
O5 O 0.4405(2) 0.65763(7) 0.89609(13) 0.0275 1.0000 Uani . . . . . . .
O6 O 0.41912(18) 0.56093(7) 0.88639(11) 0.0212 1.0000 Uani . . . . . . .
O7 O 0.22625(17) 0.51403(7) 0.91352(11) 0.0194 1.0000 Uani . . . . . . .
O8 O 0.04759(18) 0.56161(7) 0.95688(12) 0.0245 1.0000 Uani . . . . . . .
C1 C 0.6541(3) 0.60914(12) 1.07423(18) 0.0300 1.0000 Uani . . . . . . .
C2 C 0.6745(3) 0.55370(11) 1.06443(17) 0.0242 1.0000 Uani . . . . . . .
C3 C 0.4750(2) 0.45003(10) 1.09974(14) 0.0185 1.0000 Uani . . . . . . .
C4 C 0.5795(2) 0.47524(10) 1.08289(15) 0.0206 1.0000 Uani . . . . . . .
C5 C 0.6787(3) 0.44861(12) 1.06973(16) 0.0249 1.0000 Uani . . . . . . .
C6 C 0.6793(3) 0.39530(11) 1.07083(16) 0.0261 1.0000 Uani . . . . . . .
C7 C 0.5824(3) 0.37031(11) 1.08755(16) 0.0247 1.0000 Uani . . . . . . .
C8 C 0.4799(2) 0.39636(10) 1.10342(15) 0.0201 1.0000 Uani . . . . . . .
C9 C 0.3928(2) 0.36629(10) 1.13336(15) 0.0216 1.0000 Uani . . . . . . .
C10 C 0.2249(2) 0.35045(8) 1.19965(15) 0.0207 1.0000 Uani . . . . . . .
C11 C 0.2377(3) 0.29375(11) 1.18915(19) 0.0272 1.0000 Uani . . . . . . .
C12 C 0.1533(3) 0.26674(10) 1.23634(19) 0.0321 1.0000 Uani . . . . . . .
C13 C 0.0213(2) 0.28380(9) 1.20526(18) 0.0287 1.0000 Uani . . . . . . .
C14 C 0.0083(3) 0.34104(11) 1.21433(16) 0.0252 1.0000 Uani . . . . . . .
C15 C 0.0933(2) 0.36819(8) 1.16789(15) 0.0197 1.0000 Uani . . . . . . .
C16 C 0.0172(2) 0.44898(10) 1.20165(15) 0.0191 1.0000 Uani . . . . . . .
C17 C 0.0148(2) 0.50310(10) 1.21197(15) 0.0191 1.0000 Uani . . . . . . .
C18 C -0.0793(2) 0.52245(11) 1.24711(16) 0.0223 1.0000 Uani . . . . . . .
C19 C -0.0870(3) 0.57311(11) 1.26218(17) 0.0248 1.0000 Uani . . . . . . .
C20 C -0.0012(3) 0.60573(11) 1.24153(16) 0.0252 1.0000 Uani . . . . . . .
C21 C 0.0910(2) 0.58803(11) 1.20675(13) 0.0195 1.0000 Uani . . . . . . .
C22 C 0.1044(2) 0.53558(10) 1.19135(14) 0.0176 1.0000 Uani . . . . . . .
C23 C 0.1797(3) 0.67052(10) 1.21105(18) 0.0287 1.0000 Uani . . . . . . .
C24 C 0.2895(3) 0.69534(11) 1.1898(2) 0.0380 1.0000 Uani . . . . . . .
C25 C 0.3517(7) 0.72629(15) 0.9490(4) 0.1099 1.0000 Uani . . . . . . .
C26 C 0.4495(4) 0.71120(12) 0.9053(2) 0.0481 1.0000 Uani . . . . . . .
C27 C 0.5088(2) 0.57958(10) 0.85815(14) 0.0186 1.0000 Uani . . . . . . .
C28 C 0.5238(3) 0.63337(10) 0.86096(15) 0.0209 1.0000 Uani . . . . . . .
C29 C 0.6157(3) 0.65594(11) 0.83183(16) 0.0262 1.0000 Uani . . . . . . .
C30 C 0.6978(3) 0.62705(11) 0.79857(17) 0.0282 1.0000 Uani . . . . . . .
C31 C 0.6874(3) 0.57555(11) 0.79604(16) 0.0236 1.0000 Uani . . . . . . .
C32 C 0.5937(2) 0.55114(10) 0.82546(14) 0.0184 1.0000 Uani . . . . . . .
C33 C 0.5932(2) 0.49651(10) 0.82553(15) 0.0192 1.0000 Uani . . . . . . .
C34 C 0.5255(2) 0.41325(8) 0.85728(15) 0.0188 1.0000 Uani . . . . . . .
C35 C 0.6139(3) 0.38802(10) 0.81218(18) 0.0260 1.0000 Uani . . . . . . .
C36 C 0.6124(3) 0.33069(10) 0.8283(2) 0.0324 1.0000 Uani . . . . . . .
C37 C 0.4853(2) 0.30881(9) 0.80125(18) 0.0287 1.0000 Uani . . . . . . .
C38 C 0.3960(2) 0.33499(10) 0.84587(16) 0.0237 1.0000 Uani . . . . . . .
C39 C 0.3972(2) 0.39141(8) 0.82892(14) 0.0173 1.0000 Uani . . . . . . .
C40 C 0.2267(2) 0.40340(10) 0.89468(14) 0.0185 1.0000 Uani . . . . . . .
C41 C 0.1384(2) 0.43211(10) 0.92691(15) 0.0185 1.0000 Uani . . . . . . .
C42 C 0.0407(2) 0.40506(10) 0.94666(15) 0.0205 1.0000 Uani . . . . . . .
C43 C -0.0550(3) 0.42947(11) 0.96850(17) 0.0239 1.0000 Uani . . . . . . .
C44 C -0.0550(3) 0.48253(12) 0.97183(16) 0.0244 1.0000 Uani . . . . . . .
C45 C 0.0392(2) 0.50983(10) 0.95446(15) 0.0194 1.0000 Uani . . . . . . .
C46 C 0.1403(2) 0.48546(10) 0.93103(14) 0.0176 1.0000 Uani . . . . . . .
C47 C -0.0497(2) 0.58849(12) 0.98104(15) 0.0230 1.0000 Uani . . . . . . .
C48 C -0.0229(3) 0.64402(12) 0.9776(2) 0.0349 1.0000 Uani . . . . . . .
Cs2 Cs 0.318116(14) 0.335936(13) 0.535376(9) 0.0221 1.0000 Uani . . . . . . .
Cu3 Cu 0.24631(3) 0.467748(16) 0.643386(18) 0.0164 1.0000 Uani . . . . . . .
Cu4 Cu 0.37101(3) 0.432906(16) 0.377509(18) 0.0164 1.0000 Uani . . . . . . .
N5 N 0.1238(2) 0.49659(8) 0.69627(13) 0.0193 1.0000 Uani . . . . . . .
N6 N 0.2954(2) 0.53776(8) 0.63577(12) 0.0191 1.0000 Uani . . . . . . .
N7 N 0.33641(19) 0.50283(8) 0.39486(12) 0.0175 1.0000 Uani . . . . . . .
N8 N 0.49967(19) 0.45819(8) 0.32752(12) 0.0174 1.0000 Uani . . . . . . .
O9 O 0.16280(19) 0.30203(7) 0.66289(12) 0.0257 1.0000 Uani . . . . . . .
O10 O 0.18818(17) 0.40021(7) 0.64672(11) 0.0196 1.0000 Uani . . . . . . .
O11 O 0.38670(17) 0.44130(7) 0.61042(11) 0.0208 1.0000 Uani . . . . . . .
O12 O 0.57315(19) 0.38842(8) 0.58480(12) 0.0253 1.0000 Uani . . . . . . .
O13 O 0.04500(17) 0.35905(7) 0.43833(12) 0.0230 1.0000 Uani . . . . . . .
O14 O 0.22417(17) 0.40903(7) 0.40181(11) 0.0203 1.0000 Uani . . . . . . .
O15 O 0.42769(17) 0.36550(7) 0.38259(11) 0.0201 1.0000 Uani . . . . . . .
O16 O 0.45769(19) 0.26903(7) 0.39168(12) 0.0253 1.0000 Uani . . . . . . .
C49 C 0.2573(3) 0.22308(12) 0.6548(3) 0.0451 1.0000 Uani . . . . . . .
C50 C 0.1574(3) 0.24912(11) 0.6833(2) 0.0373 1.0000 Uani . . . . . . .
C51 C 0.1000(2) 0.38561(10) 0.68084(14) 0.0187 1.0000 Uani . . . . . . .
C52 C 0.0818(2) 0.33249(11) 0.69090(14) 0.0223 1.0000 Uani . . . . . . .
C53 C -0.0081(3) 0.31482(11) 0.72836(17) 0.0282 1.0000 Uani . . . . . . .
C54 C -0.0864(3) 0.34821(13) 0.75640(18) 0.0325 1.0000 Uani . . . . . . .
C55 C -0.0729(3) 0.39900(12) 0.74743(16) 0.0269 1.0000 Uani . . . . . . .
C56 C 0.0194(2) 0.41847(11) 0.71093(15) 0.0205 1.0000 Uani . . . . . . .
C57 C 0.0373(2) 0.47210(11) 0.71656(15) 0.0216 1.0000 Uani . . . . . . .
C58 C 0.1464(2) 0.55065(8) 0.71809(15) 0.0201 1.0000 Uani . . . . . . .
C59 C 0.0376(3) 0.58132(11) 0.73205(17) 0.0273 1.0000 Uani . . . . . . .
C60 C 0.0829(3) 0.63498(10) 0.75787(18) 0.0309 1.0000 Uani . . . . . . .
C61 C 0.1417(3) 0.65924(10) 0.69286(18) 0.0288 1.0000 Uani . . . . . . .
C62 C 0.2470(3) 0.62770(10) 0.67544(17) 0.0244 1.0000 Uani . . . . . . .
C63 C 0.2018(2) 0.57406(8) 0.65028(15) 0.0200 1.0000 Uani . . . . . . .
C64 C 0.3982(2) 0.55245(10) 0.62372(15) 0.0201 1.0000 Uani . . . . . . .
C65 C 0.4944(2) 0.52018(10) 0.60838(14) 0.0195 1.0000 Uani . . . . . . .
C66 C 0.6020(3) 0.54438(11) 0.59923(15) 0.0244 1.0000 Uani . . . . . . .
C67 C 0.6985(3) 0.51773(12) 0.58480(16) 0.0267 1.0000 Uani . . . . . . .
C68 C 0.6903(3) 0.46495(12) 0.57888(16) 0.0260 1.0000 Uani . . . . . . .
C69 C 0.5864(2) 0.43986(11) 0.58761(15) 0.0215 1.0000 Uani . . . . . . .
C70 C 0.4829(2) 0.46678(11) 0.60234(15) 0.0195 1.0000 Uani . . . . . . .
C71 C 0.6744(3) 0.35948(12) 0.56928(18) 0.0286 1.0000 Uani . . . . . . .
C72 C 0.6495(3) 0.30445(13) 0.5808(2) 0.0370 1.0000 Uani . . . . . . .
C73 C -0.0212(3) 0.27541(11) 0.4542(2) 0.0337 1.0000 Uani . . . . . . .
C74 C -0.0481(2) 0.33060(11) 0.46503(16) 0.0245 1.0000 Uani . . . . . . .
C75 C 0.1392(2) 0.43620(10) 0.42246(14) 0.0166 1.0000 Uani . . . . . . .
C76 C 0.0374(2) 0.41063(10) 0.44141(15) 0.0190 1.0000 Uani . . . . . . .
C77 C -0.0585(2) 0.43658(10) 0.46081(16) 0.0211 1.0000 Uani . . . . . . .
C78 C -0.0566(3) 0.48949(11) 0.46450(17) 0.0246 1.0000 Uani . . . . . . .
C79 C 0.0408(2) 0.51530(11) 0.44849(16) 0.0210 1.0000 Uani . . . . . . .
C80 C 0.1399(2) 0.48962(10) 0.42751(14) 0.0170 1.0000 Uani . . . . . . .
C81 C 0.2401(2) 0.51999(9) 0.41328(14) 0.0169 1.0000 Uani . . . . . . .
C82 C 0.4398(2) 0.53516(8) 0.38584(14) 0.0180 1.0000 Uani . . . . . . .
C83 C 0.4129(2) 0.59135(10) 0.37472(15) 0.0208 1.0000 Uani . . . . . . .
C84 C 0.5271(2) 0.61874(9) 0.36368(16) 0.0245 1.0000 Uani . . . . . . .
C85 C 0.5732(2) 0.59752(9) 0.29019(16) 0.0249 1.0000 Uani . . . . . . .
C86 C 0.6015(2) 0.54088(10) 0.30166(16) 0.0203 1.0000 Uani . . . . . . .
C87 C 0.4870(2) 0.51348(8) 0.31224(14) 0.0173 1.0000 Uani . . . . . . .
C88 C 0.5843(2) 0.43195(10) 0.30835(14) 0.0184 1.0000 Uani . . . . . . .
C89 C 0.5981(2) 0.37801(10) 0.31783(15) 0.0194 1.0000 Uani . . . . . . .
C90 C 0.6924(3) 0.35493(11) 0.28695(16) 0.0234 1.0000 Uani . . . . . . .
C91 C 0.7069(3) 0.30388(12) 0.28980(17) 0.0274 1.0000 Uani . . . . . . .
C92 C 0.6304(3) 0.27359(11) 0.32485(17) 0.0259 1.0000 Uani . . . . . . .
C93 C 0.5382(3) 0.29477(10) 0.35634(15) 0.0215 1.0000 Uani . . . . . . .
C94 C 0.5179(2) 0.34833(9) 0.35273(14) 0.0178 1.0000 Uani . . . . . . .
C95 C 0.4720(3) 0.21500(10) 0.39902(18) 0.0311 1.0000 Uani . . . . . . .
C96 C 0.3757(4) 0.19681(12) 0.4410(2) 0.0498 1.0000 Uani . . . . . . .
Cu5 Cu 0.06133(4) 0.265679(19) 0.95540(3) 0.0415 1.0000 Uani . . . . . . .
Cl1 Cl 0.23798(12) 0.24762(4) 0.94532(9) 0.0749 1.0000 Uani . . . . . . .
Cl2 Cl -0.11345(8) 0.28439(4) 0.96942(6) 0.0484 1.0000 Uani . . . . . . .
Cu6 Cu 0.02522(3) 0.649251(17) 0.46801(2) 0.0282 1.0000 Uani . . . . . . .
Cl3 Cl 0.19562(7) 0.67281(3) 0.44975(5) 0.0358 1.0000 Uani . . . . . . .
Cl4 Cl -0.14080(7) 0.62410(3) 0.49179(6) 0.0412 1.0000 Uani . . . . . . .
H11 H 0.7222 0.6278 1.0639 0.0431 1.0000 Uiso R . . . . . .
H13 H 0.6487 0.6145 1.1318 0.0428 1.0000 Uiso R . . . . . .
H12 H 0.5794 0.6192 1.0361 0.0431 1.0000 Uiso R . . . . . .
H21 H 0.7507 0.5440 1.1039 0.0319 1.0000 Uiso R . . . . . .
H22 H 0.6818 0.5460 1.0067 0.0322 1.0000 Uiso R . . . . . .
H51 H 0.7474 0.4652 1.0590 0.0300 1.0000 Uiso R . . . . . .
H61 H 0.7460 0.3778 1.0610 0.0303 1.0000 Uiso R . . . . . .
H71 H 0.5809 0.3347 1.0892 0.0314 1.0000 Uiso R . . . . . .
H91 H 0.4050 0.3310 1.1354 0.0266 1.0000 Uiso R . . . . . .
H101 H 0.2525 0.3584 1.2599 0.0254 1.0000 Uiso R . . . . . .
H111 H 0.3216 0.2846 1.2151 0.0323 1.0000 Uiso R . . . . . .
H112 H 0.2159 0.2857 1.1290 0.0325 1.0000 Uiso R . . . . . .
H121 H 0.1800 0.2755 1.2958 0.0389 1.0000 Uiso R . . . . . .
H122 H 0.1604 0.2303 1.2307 0.0392 1.0000 Uiso R . . . . . .
H131 H -0.0302 0.2670 1.2374 0.0380 1.0000 Uiso R . . . . . .
H132 H -0.0052 0.2748 1.1455 0.0379 1.0000 Uiso R . . . . . .
H141 H 0.0303 0.3500 1.2741 0.0333 1.0000 Uiso R . . . . . .
H142 H -0.0772 0.3513 1.1910 0.0330 1.0000 Uiso R . . . . . .
H151 H 0.0689 0.3600 1.1074 0.0242 1.0000 Uiso R . . . . . .
H161 H -0.0474 0.4313 1.2156 0.0237 1.0000 Uiso R . . . . . .
H181 H -0.1376 0.5005 1.2612 0.0298 1.0000 Uiso R . . . . . .
H191 H -0.1477 0.5855 1.2865 0.0302 1.0000 Uiso R . . . . . .
H201 H -0.0056 0.6411 1.2505 0.0314 1.0000 Uiso R . . . . . .
H231 H 0.1838 0.6726 1.2727 0.0367 1.0000 Uiso R . . . . . .
H232 H 0.1046 0.6871 1.1803 0.0373 1.0000 Uiso R . . . . . .
H242 H 0.2945 0.7292 1.2100 0.0634 1.0000 Uiso R . . . . . .
H241 H 0.3621 0.6772 1.2178 0.0632 1.0000 Uiso R . . . . . .
H243 H 0.2826 0.6948 1.1297 0.0635 1.0000 Uiso R . . . . . .
H251 H 0.3436 0.7618 0.9493 0.1819 1.0000 Uiso R . . . . . .
H253 H 0.3738 0.7145 1.0061 0.1817 1.0000 Uiso R . . . . . .
H252 H 0.2764 0.7121 0.9198 0.1820 1.0000 Uiso R . . . . . .
H261 H 0.5296 0.7210 0.9394 0.0676 1.0000 Uiso R . . . . . .
H262 H 0.4334 0.7262 0.8494 0.0665 1.0000 Uiso R . . . . . .
H291 H 0.6229 0.6916 0.8337 0.0323 1.0000 Uiso R . . . . . .
H301 H 0.7592 0.6427 0.7786 0.0330 1.0000 Uiso R . . . . . .
H311 H 0.7434 0.5562 0.7743 0.0285 1.0000 Uiso R . . . . . .
H331 H 0.6577 0.4809 0.8065 0.0246 1.0000 Uiso R . . . . . .
H341 H 0.5546 0.4070 0.9180 0.0241 1.0000 Uiso R . . . . . .
H351 H 0.6959 0.4010 0.8344 0.0345 1.0000 Uiso R . . . . . .
H352 H 0.5893 0.3943 0.7508 0.0348 1.0000 Uiso R . . . . . .
H361 H 0.6439 0.3240 0.8886 0.0422 1.0000 Uiso R . . . . . .
H362 H 0.6665 0.3155 0.7968 0.0425 1.0000 Uiso R . . . . . .
H371 H 0.4861 0.2731 0.8148 0.0365 1.0000 Uiso R . . . . . .
H372 H 0.4558 0.3140 0.7403 0.0354 1.0000 Uiso R . . . . . .
H381 H 0.4196 0.3290 0.9052 0.0315 1.0000 Uiso R . . . . . .
H382 H 0.3139 0.3224 0.8243 0.0305 1.0000 Uiso R . . . . . .
H391 H 0.3684 0.3974 0.7676 0.0219 1.0000 Uiso R . . . . . .
H401 H 0.2142 0.3684 0.8912 0.0216 1.0000 Uiso R . . . . . .
H421 H 0.0418 0.3701 0.9446 0.0273 1.0000 Uiso R . . . . . .
H431 H -0.1207 0.4116 0.9815 0.0297 1.0000 Uiso R . . . . . .
H441 H -0.1208 0.4991 0.9867 0.0300 1.0000 Uiso R . . . . . .
H471 H -0.0551 0.5793 1.0378 0.0285 1.0000 Uiso R . . . . . .
H472 H -0.1269 0.5814 0.9412 0.0280 1.0000 Uiso R . . . . . .
H482 H -0.0895 0.6623 0.9913 0.0541 1.0000 Uiso R . . . . . .
H481 H 0.0521 0.6515 1.0179 0.0535 1.0000 Uiso R . . . . . .
H483 H -0.0156 0.6506 0.9212 0.0546 1.0000 Uiso R . . . . . .
H491 H 0.2560 0.1878 0.6702 0.0690 1.0000 Uiso R . . . . . .
H493 H 0.3358 0.2373 0.6841 0.0694 1.0000 Uiso R . . . . . .
H492 H 0.2456 0.2263 0.5921 0.0687 1.0000 Uiso R . . . . . .
H501 H 0.1696 0.2433 0.7440 0.0485 1.0000 Uiso R . . . . . .
H502 H 0.0787 0.2358 0.6529 0.0475 1.0000 Uiso R . . . . . .
H531 H -0.0156 0.2803 0.7343 0.0342 1.0000 Uiso R . . . . . .
H541 H -0.1476 0.3359 0.7816 0.0401 1.0000 Uiso R . . . . . .
H551 H -0.1255 0.4212 0.7667 0.0339 1.0000 Uiso R . . . . . .
H571 H -0.0201 0.4904 0.7378 0.0250 1.0000 Uiso R . . . . . .
H581 H 0.2089 0.5520 0.7721 0.0268 1.0000 Uiso R . . . . . .
H591 H 0.0063 0.5661 0.7771 0.0346 1.0000 Uiso R . . . . . .
H592 H -0.0239 0.5823 0.6804 0.0355 1.0000 Uiso R . . . . . .
H601 H 0.0131 0.6551 0.7644 0.0411 1.0000 Uiso R . . . . . .
H602 H 0.1438 0.6336 0.8118 0.0413 1.0000 Uiso R . . . . . .
H611 H 0.1721 0.6925 0.7126 0.0363 1.0000 Uiso R . . . . . .
H612 H 0.0817 0.6628 0.6396 0.0361 1.0000 Uiso R . . . . . .
H621 H 0.3138 0.6266 0.7269 0.0323 1.0000 Uiso R . . . . . .
H622 H 0.2767 0.6427 0.6292 0.0322 1.0000 Uiso R . . . . . .
H631 H 0.1370 0.5754 0.5971 0.0256 1.0000 Uiso R . . . . . .
H641 H 0.4138 0.5879 0.6247 0.0247 1.0000 Uiso R . . . . . .
H661 H 0.6071 0.5793 0.6039 0.0290 1.0000 Uiso R . . . . . .
H671 H 0.7707 0.5335 0.5794 0.0320 1.0000 Uiso R . . . . . .
H681 H 0.7581 0.4467 0.5687 0.0329 1.0000 Uiso R . . . . . .
H711 H 0.7494 0.3688 0.6107 0.0352 1.0000 Uiso R . . . . . .
H712 H 0.6854 0.3648 0.5125 0.0349 1.0000 Uiso R . . . . . .
H722 H 0.7200 0.2848 0.5784 0.0596 1.0000 Uiso R . . . . . .
H721 H 0.6302 0.2993 0.6353 0.0595 1.0000 Uiso R . . . . . .
H723 H 0.5808 0.2932 0.5373 0.0594 1.0000 Uiso R . . . . . .
H731 H -0.0841 0.2565 0.4699 0.0520 1.0000 Uiso R . . . . . .
H733 H 0.0564 0.2671 0.4885 0.0512 1.0000 Uiso R . . . . . .
H732 H -0.0226 0.2696 0.3949 0.0521 1.0000 Uiso R . . . . . .
H741 H -0.0455 0.3368 0.5233 0.0321 1.0000 Uiso R . . . . . .
H742 H -0.1287 0.3393 0.4306 0.0315 1.0000 Uiso R . . . . . .
H771 H -0.1253 0.4190 0.4728 0.0272 1.0000 Uiso R . . . . . .
H781 H -0.1220 0.5073 0.4778 0.0299 1.0000 Uiso R . . . . . .
H791 H 0.0436 0.5504 0.4509 0.0254 1.0000 Uiso R . . . . . .
H811 H 0.2331 0.5553 0.4183 0.0202 1.0000 Uiso R . . . . . .
H821 H 0.5036 0.5305 0.4362 0.0237 1.0000 Uiso R . . . . . .
H831 H 0.3877 0.6037 0.4247 0.0263 1.0000 Uiso R . . . . . .
H832 H 0.3473 0.5961 0.3252 0.0269 1.0000 Uiso R . . . . . .
H841 H 0.5094 0.6544 0.3551 0.0325 1.0000 Uiso R . . . . . .
H842 H 0.5914 0.6150 0.4142 0.0320 1.0000 Uiso R . . . . . .
H851 H 0.6470 0.6146 0.2859 0.0325 1.0000 Uiso R . . . . . .
H852 H 0.5103 0.6028 0.2396 0.0329 1.0000 Uiso R . . . . . .
H861 H 0.6661 0.5360 0.3518 0.0268 1.0000 Uiso R . . . . . .
H862 H 0.6291 0.5280 0.2531 0.0256 1.0000 Uiso R . . . . . .
H871 H 0.4216 0.5184 0.2610 0.0237 1.0000 Uiso R . . . . . .
H881 H 0.6452 0.4481 0.2860 0.0221 1.0000 Uiso R . . . . . .
H901 H 0.7464 0.3747 0.2633 0.0303 1.0000 Uiso R . . . . . .
H911 H 0.7688 0.2889 0.2679 0.0349 1.0000 Uiso R . . . . . .
H921 H 0.6412 0.2381 0.3278 0.0301 1.0000 Uiso R . . . . . .
H951 H 0.5533 0.2076 0.4340 0.0403 1.0000 Uiso R . . . . . .
H952 H 0.4638 0.2000 0.3437 0.0394 1.0000 Uiso R . . . . . .
H962 H 0.3805 0.1616 0.4493 0.0829 1.0000 Uiso R . . . . . .
H961 H 0.3896 0.2124 0.4956 0.0826 1.0000 Uiso R . . . . . .
H963 H 0.2975 0.2056 0.4081 0.0829 1.0000 Uiso R . . . . . .
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
Cs1 0.02345(8) 0.01745(7) 0.02355(7) -0.00328(6) 0.00842(5) -0.00212(6)
Cu1 0.01697(15) 0.01303(14) 0.02112(13) 0.00005(10) 0.00546(11) 0.00053(11)
Cu2 0.01707(14) 0.01164(14) 0.01962(13) -0.00016(10) 0.00583(11) -0.00137(11)
N1 0.0186(10) 0.0141(9) 0.0250(10) -0.0013(8) 0.0032(8) -0.0019(8)
N2 0.0194(10) 0.0144(9) 0.0207(9) 0.0018(7) 0.0033(8) -0.0006(7)
N3 0.0193(10) 0.0144(9) 0.0186(9) -0.0005(7) 0.0037(7) 0.0010(7)
N4 0.0195(10) 0.0135(9) 0.0206(9) -0.0005(7) 0.0048(8) -0.0009(7)
O1 0.0194(9) 0.0249(10) 0.0254(8) 0.0015(7) 0.0080(7) -0.0015(7)
O2 0.0195(9) 0.0169(9) 0.0242(8) -0.0010(7) 0.0082(7) 0.0015(7)
O3 0.0224(9) 0.0151(9) 0.0248(8) -0.0009(7) 0.0091(7) 0.0001(7)
O4 0.0326(10) 0.0140(8) 0.0284(9) -0.0018(7) 0.0133(8) 0.0021(7)
O5 0.0375(11) 0.0112(9) 0.0370(10) -0.0008(7) 0.0150(8) -0.0005(8)
O6 0.0266(10) 0.0129(8) 0.0274(9) -0.0003(6) 0.0130(7) -0.0045(7)
O7 0.0207(9) 0.0142(8) 0.0248(8) -0.0021(7) 0.0086(7) -0.0018(7)
O8 0.0242(10) 0.0184(9) 0.0334(10) -0.0029(7) 0.0117(8) 0.0010(7)
C1 0.0312(15) 0.0329(15) 0.0277(13) 0.0038(11) 0.0103(11) -0.0073(12)
C2 0.0221(13) 0.0294(14) 0.0217(11) 0.0035(10) 0.0065(10) -0.0033(10)
C3 0.0168(12) 0.0222(12) 0.0163(10) -0.0002(9) 0.0030(8) 0.0024(9)
C4 0.0220(12) 0.0234(13) 0.0160(10) 0.0025(9) 0.0037(9) 0.0021(10)
C5 0.0198(12) 0.0371(15) 0.0190(11) 0.0036(10) 0.0068(9) 0.0006(11)
C6 0.0250(13) 0.0302(14) 0.0246(12) 0.0051(10) 0.0087(10) 0.0136(11)
C7 0.0308(14) 0.0234(13) 0.0206(11) 0.0028(9) 0.0074(10) 0.0072(10)
C8 0.0202(12) 0.0221(13) 0.0175(10) 0.0001(9) 0.0032(9) 0.0050(9)
C9 0.0251(13) 0.0156(12) 0.0228(11) -0.0007(9) 0.0030(10) 0.0026(10)
C10 0.0223(11) 0.0160(10) 0.0234(11) 0.0006(8) 0.0047(9) -0.0023(8)
C11 0.0249(13) 0.0169(13) 0.0393(15) 0.0017(10) 0.0066(11) 0.0013(10)
C12 0.0372(15) 0.0166(12) 0.0434(16) 0.0062(11) 0.0108(12) -0.0016(11)
C13 0.0308(13) 0.0209(11) 0.0374(14) 0.0020(10) 0.0139(11) -0.0046(10)
C14 0.0276(13) 0.0204(12) 0.0297(12) 0.0030(10) 0.0106(10) -0.0017(10)
C15 0.0239(11) 0.0126(10) 0.0230(11) 0.0003(8) 0.0062(9) -0.0014(8)
C16 0.0174(11) 0.0199(12) 0.0190(10) 0.0015(9) 0.0023(8) -0.0022(9)
C17 0.0199(12) 0.0190(13) 0.0179(10) 0.0013(9) 0.0034(9) 0.0023(10)
C18 0.0188(12) 0.0265(14) 0.0223(11) -0.0002(10) 0.0060(9) 0.0007(11)
C19 0.0232(13) 0.0275(15) 0.0249(12) -0.0054(10) 0.0080(10) 0.0036(11)
C20 0.0290(14) 0.0202(13) 0.0265(12) -0.0029(9) 0.0069(10) 0.0079(11)
C21 0.0229(12) 0.0182(11) 0.0167(9) -0.0005(9) 0.0033(8) -0.0001(10)
C22 0.0200(12) 0.0191(12) 0.0139(9) -0.0008(8) 0.0040(8) 0.0031(9)
C23 0.0408(16) 0.0154(12) 0.0333(14) -0.0005(10) 0.0158(12) 0.0030(11)
C24 0.0467(18) 0.0172(12) 0.0531(18) -0.0035(12) 0.0174(15) -0.0047(12)
C25 0.193(7) 0.0147(17) 0.177(6) -0.012(2) 0.155(6) -0.010(3)
C26 0.092(3) 0.0119(13) 0.056(2) -0.0024(12) 0.048(2) -0.0063(15)
C27 0.0206(11) 0.0185(12) 0.0157(9) -0.0002(8) 0.0021(8) -0.0021(9)
C28 0.0266(12) 0.0141(11) 0.0203(11) 0.0028(8) 0.0022(9) -0.0034(9)
C29 0.0351(14) 0.0184(12) 0.0238(12) 0.0010(9) 0.0042(10) -0.0043(11)
C30 0.0294(14) 0.0274(14) 0.0279(13) 0.0025(10) 0.0068(11) -0.0140(11)
C31 0.0240(12) 0.0270(14) 0.0212(11) -0.0003(9) 0.0078(9) -0.0068(10)
C32 0.0219(12) 0.0166(11) 0.0161(10) 0.0022(8) 0.0030(9) -0.0055(9)
C33 0.0183(11) 0.0216(12) 0.0182(10) -0.0003(9) 0.0055(9) -0.0011(9)
C34 0.0218(11) 0.0128(10) 0.0217(11) 0.0010(8) 0.0047(9) 0.0028(8)
C35 0.0265(14) 0.0169(12) 0.0374(14) -0.0029(10) 0.0133(11) 0.0006(10)
C36 0.0293(14) 0.0175(12) 0.0528(16) -0.0015(12) 0.0145(12) 0.0050(10)
C37 0.0305(13) 0.0155(11) 0.0422(15) -0.0059(10) 0.0127(11) 0.0008(9)
C38 0.0220(11) 0.0139(10) 0.0351(12) 0.0004(10) 0.0064(9) -0.0004(9)
C39 0.0180(10) 0.0136(10) 0.0202(10) -0.0017(8) 0.0041(8) 0.0007(8)
C40 0.0196(12) 0.0157(11) 0.0193(11) -0.0008(9) 0.0027(9) -0.0022(9)
C41 0.0204(12) 0.0166(12) 0.0192(11) -0.0004(9) 0.0055(9) -0.0032(10)
C42 0.0278(14) 0.0168(12) 0.0177(11) 0.0005(9) 0.0069(10) -0.0068(10)
C43 0.0229(13) 0.0234(14) 0.0279(12) -0.0008(10) 0.0109(10) -0.0080(11)
C44 0.0202(13) 0.0309(15) 0.0241(12) -0.0014(10) 0.0092(10) -0.0023(11)
C45 0.0190(12) 0.0180(12) 0.0218(11) -0.0018(9) 0.0060(9) 0.0007(9)
C46 0.0199(12) 0.0181(12) 0.0155(10) 0.0002(8) 0.0054(9) -0.0032(10)
C47 0.0214(12) 0.0236(12) 0.0245(11) -0.0039(10) 0.0067(9) 0.0040(11)
C48 0.0340(15) 0.0259(15) 0.0465(17) -0.0052(12) 0.0125(13) 0.0061(12)
Cs2 0.02514(8) 0.01611(7) 0.02603(7) 0.00204(6) 0.00806(6) 0.00031(6)
Cu3 0.01843(15) 0.01256(14) 0.01898(13) 0.00090(10) 0.00618(11) -0.00099(11)
Cu4 0.01794(15) 0.01153(14) 0.02139(13) 0.00074(10) 0.00788(11) 0.00108(11)
N5 0.0213(10) 0.0171(10) 0.0199(9) 0.0005(7) 0.0052(8) 0.0005(8)
N6 0.0240(11) 0.0152(9) 0.0179(9) 0.0007(7) 0.0046(8) -0.0005(8)
N7 0.0212(10) 0.0136(9) 0.0185(9) 0.0010(7) 0.0066(8) -0.0019(7)
N8 0.0209(10) 0.0136(9) 0.0178(9) 0.0009(7) 0.0049(7) 0.0001(7)
O9 0.0316(10) 0.0118(8) 0.0343(10) 0.0024(7) 0.0089(8) -0.0029(7)
O10 0.0223(9) 0.0163(9) 0.0218(8) 0.0012(6) 0.0083(7) -0.0042(7)
O11 0.0200(9) 0.0164(9) 0.0278(9) -0.0006(7) 0.0093(7) -0.0008(7)
O12 0.0249(10) 0.0216(9) 0.0316(9) -0.0037(7) 0.0111(8) 0.0048(8)
O13 0.0239(10) 0.0138(8) 0.0345(9) -0.0001(7) 0.0135(7) -0.0033(7)
O14 0.0198(9) 0.0129(8) 0.0308(9) -0.0009(7) 0.0111(7) 0.0014(7)
O15 0.0219(9) 0.0145(9) 0.0262(8) 0.0017(6) 0.0102(7) 0.0025(7)
O16 0.0334(10) 0.0115(9) 0.0330(10) 0.0030(7) 0.0117(8) 0.0046(7)
C49 0.0472(19) 0.0204(14) 0.067(2) 0.0018(14) 0.0112(17) 0.0015(13)
C50 0.0450(17) 0.0134(12) 0.0532(18) 0.0084(12) 0.0107(14) -0.0050(11)
C51 0.0204(12) 0.0186(12) 0.0151(10) 0.0016(8) 0.0002(9) -0.0028(10)
C52 0.0265(12) 0.0199(12) 0.0192(10) 0.0026(10) 0.0028(9) -0.0046(11)
C53 0.0316(15) 0.0242(14) 0.0282(13) 0.0041(10) 0.0056(11) -0.0101(11)
C54 0.0297(15) 0.043(2) 0.0278(13) 0.0010(12) 0.0124(11) -0.0153(13)
C55 0.0239(14) 0.0353(16) 0.0230(12) -0.0008(11) 0.0086(10) -0.0037(12)
C56 0.0168(12) 0.0243(14) 0.0200(11) 0.0018(9) 0.0036(9) -0.0036(10)
C57 0.0223(12) 0.0257(13) 0.0177(10) 0.0006(9) 0.0067(9) 0.0022(10)
C58 0.0245(11) 0.0151(10) 0.0209(11) -0.0012(8) 0.0056(9) 0.0010(9)
C59 0.0299(13) 0.0207(13) 0.0347(13) -0.0024(11) 0.0145(11) 0.0025(11)
C60 0.0400(15) 0.0202(12) 0.0348(14) -0.0037(10) 0.0133(12) 0.0057(11)
C61 0.0346(14) 0.0163(11) 0.0357(14) -0.0020(10) 0.0082(11) 0.0026(10)
C62 0.0316(14) 0.0146(12) 0.0265(12) -0.0006(9) 0.0054(10) 0.0002(10)
C63 0.0243(11) 0.0154(10) 0.0202(10) 0.0000(8) 0.0050(9) 0.0022(8)
C64 0.0268(13) 0.0161(12) 0.0169(10) -0.0001(8) 0.0040(9) -0.0022(10)
C65 0.0221(12) 0.0209(12) 0.0158(10) 0.0002(8) 0.0052(9) -0.0024(10)
C66 0.0281(13) 0.0259(13) 0.0192(11) -0.0015(9) 0.0051(10) -0.0095(10)
C67 0.0212(12) 0.0357(15) 0.0243(12) -0.0031(10) 0.0075(10) -0.0077(11)
C68 0.0209(13) 0.0343(15) 0.0238(12) -0.0039(10) 0.0070(10) -0.0031(11)
C69 0.0236(13) 0.0223(13) 0.0194(11) -0.0023(9) 0.0067(9) 0.0001(10)
C70 0.0211(12) 0.0223(12) 0.0158(10) -0.0011(9) 0.0056(9) -0.0032(10)
C71 0.0217(13) 0.0332(15) 0.0308(13) -0.0103(11) 0.0059(10) 0.0064(11)
C72 0.0378(17) 0.0270(15) 0.0449(17) -0.0071(12) 0.0070(13) 0.0109(13)
C73 0.0350(15) 0.0205(13) 0.0449(16) 0.0053(11) 0.0076(13) -0.0089(11)
C74 0.0254(13) 0.0242(13) 0.0248(11) 0.0010(10) 0.0074(9) -0.0082(11)
C75 0.0169(11) 0.0171(12) 0.0162(10) 0.0011(8) 0.0047(8) 0.0006(9)
C76 0.0219(13) 0.0162(12) 0.0186(10) -0.0003(8) 0.0042(9) -0.0003(9)
C77 0.0204(12) 0.0189(12) 0.0260(12) 0.0018(9) 0.0096(9) -0.0016(10)
C78 0.0234(13) 0.0249(14) 0.0268(12) -0.0037(10) 0.0088(10) 0.0029(11)
C79 0.0220(13) 0.0184(12) 0.0231(11) -0.0013(9) 0.0064(10) 0.0030(10)
C80 0.0181(12) 0.0167(12) 0.0157(10) 0.0011(9) 0.0032(9) 0.0020(10)
C81 0.0219(12) 0.0118(10) 0.0167(10) 0.0003(8) 0.0036(8) 0.0028(9)
C82 0.0184(10) 0.0148(10) 0.0209(10) 0.0008(8) 0.0048(8) -0.0007(8)
C83 0.0233(11) 0.0130(11) 0.0272(11) -0.0024(9) 0.0080(9) -0.0026(9)
C84 0.0270(12) 0.0178(11) 0.0294(12) -0.0027(9) 0.0077(10) -0.0047(9)
C85 0.0277(13) 0.0202(12) 0.0283(12) 0.0018(9) 0.0095(10) -0.0054(9)
C86 0.0189(11) 0.0184(12) 0.0260(11) 0.0006(9) 0.0102(9) -0.0017(9)
C87 0.0202(11) 0.0147(10) 0.0173(10) 0.0012(8) 0.0048(8) -0.0013(8)
C88 0.0185(11) 0.0211(12) 0.0164(10) -0.0002(8) 0.0057(8) -0.0020(9)
C89 0.0190(12) 0.0215(12) 0.0173(10) 0.0000(9) 0.0035(9) 0.0022(9)
C90 0.0208(12) 0.0278(13) 0.0222(11) -0.0007(9) 0.0065(9) 0.0005(10)
C91 0.0264(13) 0.0320(15) 0.0257(13) -0.0027(10) 0.0097(10) 0.0105(11)
C92 0.0297(14) 0.0205(13) 0.0275(12) -0.0018(10) 0.0068(10) 0.0120(11)
C93 0.0250(12) 0.0192(12) 0.0202(11) 0.0026(9) 0.0049(9) 0.0021(10)
C94 0.0209(12) 0.0160(12) 0.0162(10) -0.0013(8) 0.0036(8) 0.0053(9)
C95 0.0545(18) 0.0112(12) 0.0296(13) 0.0020(10) 0.0142(12) 0.0060(11)
C96 0.097(3) 0.0126(13) 0.0512(19) 0.0034(12) 0.040(2) 0.0000(15)
Cu5 0.0525(2) 0.02483(18) 0.0457(2) 0.00854(15) 0.00820(18) -0.01000(17)
Cl1 0.0750(7) 0.0531(6) 0.1120(9) 0.0401(6) 0.0531(7) 0.0107(5)
Cl2 0.0390(4) 0.0439(4) 0.0552(5) 0.0154(4) -0.0034(4) -0.0113(3)
Cu6 0.03252(17) 0.01880(15) 0.03188(17) -0.00075(12) 0.00470(13) 0.00529(13)
Cl3 0.0418(4) 0.0316(3) 0.0382(4) -0.0058(3) 0.0180(3) 0.0010(3)
Cl4 0.0302(3) 0.0292(3) 0.0634(5) 0.0015(3) 0.0090(3) 0.0044(3)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.06624(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cs1 . Cu2 . 3.8081(3) yes
Cs1 . O7 . 2.9084(18) yes
Cs1 . O6 . 3.1421(18) yes
Cs1 . O5 . 3.606(2) yes
Cs1 . O8 . 3.156(2) yes
Cs1 . O4 . 3.1651(18) yes
Cs1 . O3 . 3.0946(17) yes
Cs1 . O2 . 3.1022(19) yes
Cs1 . O1 . 3.169(2) yes
Cs1 . Cu1 . 4.0850(4) yes
Cu1 . N1 . 1.945(2) yes
Cu1 . N2 . 1.947(2) yes
Cu1 . O2 . 1.9234(18) yes
Cu1 . O3 . 1.9101(19) yes
Cu2 . N3 . 1.932(2) yes
Cu2 . N4 . 1.936(2) yes
Cu2 . O6 . 1.9066(19) yes
Cu2 . O7 . 1.8912(18) yes
N1 . C9 . 1.278(3) yes
N1 . C10 . 1.484(3) yes
N2 . C15 . 1.482(3) yes
N2 . C16 . 1.279(3) yes
N3 . C33 . 1.283(3) yes
N3 . C34 . 1.480(3) yes
N4 . C39 . 1.482(3) yes
N4 . C40 . 1.286(3) yes
O1 . C2 . 1.442(3) yes
O1 . C4 . 1.372(3) yes
O2 . C3 . 1.308(3) yes
O3 . C22 . 1.308(3) yes
O4 . C21 . 1.384(3) yes
O4 . C23 . 1.443(3) yes
O5 . C26 . 1.430(4) yes
O5 . C28 . 1.367(3) yes
O6 . C27 . 1.300(3) yes
O7 . C46 . 1.312(3) yes
O8 . C45 . 1.377(3) yes
O8 . C47 . 1.436(3) yes
C1 . C2 . 1.503(4) yes
C1 . H11 . 0.960 no
C1 . H13 . 0.963 no
C1 . H12 . 0.961 no
C2 . H21 . 0.980 no
C2 . H22 . 0.985 no
C3 . C4 . 1.434(4) yes
C3 . C8 . 1.425(4) yes
C4 . C5 . 1.380(4) yes
C5 . C6 . 1.414(4) yes
C5 . H51 . 0.940 no
C6 . C7 . 1.358(4) yes
C6 . H61 . 0.928 no
C7 . C8 . 1.419(4) yes
C7 . H71 . 0.945 no
C8 . C9 . 1.435(4) yes
C9 . H91 . 0.946 no
C10 . C11 . 1.524(4) yes
C10 . C15 . 1.526(3) yes
C10 . H101 . 0.980 no
C11 . C12 . 1.532(4) yes
C11 . H111 . 0.971 no
C11 . H112 . 0.977 no
C12 . C13 . 1.523(4) yes
C12 . H121 . 0.974 no
C12 . H122 . 0.975 no
C13 . C14 . 1.536(4) yes
C13 . H131 . 0.974 no
C13 . H132 . 0.980 no
C14 . C15 . 1.530(3) yes
C14 . H141 . 0.978 no
C14 . H142 . 0.988 no
C15 . H151 . 0.984 no
C16 . C17 . 1.446(4) yes
C16 . H161 . 0.937 no
C17 . C18 . 1.413(4) yes
C17 . C22 . 1.424(4) yes
C18 . C19 . 1.372(4) yes
C18 . H181 . 0.945 no
C19 . C20 . 1.395(4) yes
C19 . H191 . 0.927 no
C20 . C21 . 1.375(4) yes
C20 . H201 . 0.952 no
C21 . C22 . 1.428(4) yes
C23 . C24 . 1.509(4) yes
C23 . H231 . 0.996 no
C23 . H232 . 0.981 no
C24 . H242 . 0.952 no
C24 . H241 . 0.966 no
C24 . H243 . 0.965 no
C25 . C26 . 1.497(6) yes
C25 . H251 . 0.945 no
C25 . H253 . 0.959 no
C25 . H252 . 0.949 no
C26 . H261 . 0.978 no
C26 . H262 . 0.972 no
C27 . C28 . 1.436(4) yes
C27 . C32 . 1.415(4) yes
C28 . C29 . 1.372(4) yes
C29 . C30 . 1.403(4) yes
C29 . H291 . 0.949 no
C30 . C31 . 1.371(4) yes
C30 . H301 . 0.927 no
C31 . C32 . 1.414(4) yes
C31 . H311 . 0.942 no
C32 . C33 . 1.449(4) yes
C33 . H331 . 0.948 no
C34 . C35 . 1.522(3) yes
C34 . C39 . 1.524(3) yes
C34 . H341 . 0.982 no
C35 . C36 . 1.544(4) yes
C35 . H351 . 0.973 no
C35 . H352 . 0.987 no
C36 . C37 . 1.513(4) yes
C36 . H361 . 0.981 no
C36 . H362 . 0.970 no
C37 . C38 . 1.536(3) yes
C37 . H371 . 0.972 no
C37 . H372 . 0.982 no
C38 . C39 . 1.522(3) yes
C38 . H381 . 0.954 no
C38 . H382 . 0.969 no
C39 . H391 . 0.990 no
C40 . C41 . 1.444(4) yes
C40 . H401 . 0.938 no
C41 . C42 . 1.411(4) yes
C41 . C46 . 1.417(4) yes
C42 . C43 . 1.373(4) yes
C42 . H421 . 0.929 no
C43 . C44 . 1.408(4) yes
C43 . H431 . 0.943 no
C44 . C45 . 1.366(4) yes
C44 . H441 . 0.940 no
C45 . C46 . 1.436(3) yes
C47 . C48 . 1.507(4) yes
C47 . H471 . 0.972 no
C47 . H472 . 0.975 no
C48 . H482 . 0.962 no
C48 . H481 . 0.962 no
C48 . H483 . 0.957 no
Cs2 . Cu4 . 3.7807(3) yes
Cs2 . O14 . 2.9234(18) yes
Cs2 . O15 . 3.1233(17) yes
Cs2 . O16 . 3.5781(19) yes
Cs2 . O13 . 3.175(2) yes
Cs2 . O12 . 3.124(2) yes
Cs2 . O9 . 3.1408(19) yes
Cs2 . O11 . 3.0763(19) yes
Cs2 . O10 . 3.0929(18) yes
Cs2 . Cu3 . 4.0782(4) yes
Cu3 . N5 . 1.945(2) yes
Cu3 . N6 . 1.950(2) yes
Cu3 . O10 . 1.9121(18) yes
Cu3 . O11 . 1.9163(19) yes
Cu4 . N7 . 1.929(2) yes
Cu4 . N8 . 1.939(2) yes
Cu4 . O14 . 1.8959(18) yes
Cu4 . O15 . 1.8938(19) yes
N5 . C57 . 1.276(3) yes
N5 . C58 . 1.485(3) yes
N6 . C63 . 1.486(3) yes
N6 . C64 . 1.279(3) yes
N7 . C81 . 1.275(3) yes
N7 . C82 . 1.480(3) yes
N8 . C87 . 1.489(3) yes
N8 . C88 . 1.276(3) yes
O9 . C50 . 1.447(3) yes
O9 . C52 . 1.373(3) yes
O10 . C51 . 1.304(3) yes
O11 . C70 . 1.309(3) yes
O12 . C69 . 1.372(3) yes
O12 . C71 . 1.444(3) yes
O13 . C74 . 1.438(3) yes
O13 . C76 . 1.372(3) yes
O14 . C75 . 1.303(3) yes
O15 . C94 . 1.306(3) yes
O16 . C93 . 1.365(3) yes
O16 . C95 . 1.444(3) yes
C49 . C50 . 1.483(5) yes
C49 . H491 . 0.969 no
C49 . H493 . 0.978 no
C49 . H492 . 1.003 no
C50 . H501 . 0.979 no
C50 . H502 . 0.976 no
C51 . C52 . 1.439(4) yes
C51 . C56 . 1.425(4) yes
C52 . C53 . 1.379(4) yes
C53 . C54 . 1.399(5) yes
C53 . H531 . 0.927 no
C54 . C55 . 1.367(5) yes
C54 . H541 . 0.938 no
C55 . C56 . 1.409(4) yes
C55 . H551 . 0.940 no
C56 . C57 . 1.437(4) yes
C57 . H571 . 0.935 no
C58 . C59 . 1.530(3) yes
C58 . C63 . 1.522(3) yes
C58 . H581 . 0.991 no
C59 . C60 . 1.537(4) yes
C59 . H591 . 0.973 no
C59 . H592 . 0.958 no
C60 . C61 . 1.516(4) yes
C60 . H601 . 0.975 no
C60 . H602 . 0.982 no
C61 . C62 . 1.531(4) yes
C61 . H611 . 0.974 no
C61 . H612 . 0.972 no
C62 . C63 . 1.534(3) yes
C62 . H621 . 0.988 no
C62 . H622 . 0.977 no
C63 . H631 . 0.996 no
C64 . C65 . 1.446(4) yes
C64 . H641 . 0.955 no
C65 . C66 . 1.410(4) yes
C65 . C70 . 1.424(4) yes
C66 . C67 . 1.362(4) yes
C66 . H661 . 0.930 no
C67 . C68 . 1.405(4) yes
C67 . H671 . 0.936 no
C68 . C69 . 1.381(4) yes
C68 . H681 . 0.951 no
C69 . C70 . 1.434(4) yes
C71 . C72 . 1.506(5) yes
C71 . H711 . 0.982 no
C71 . H712 . 0.972 no
C72 . H722 . 0.958 no
C72 . H721 . 0.972 no
C72 . H723 . 0.967 no
C73 . C74 . 1.513(4) yes
C73 . H731 . 0.950 no
C73 . H733 . 0.948 no
C73 . H732 . 0.975 no
C74 . H741 . 0.958 no
C74 . H742 . 0.978 no
C75 . C76 . 1.425(3) yes
C75 . C80 . 1.419(4) yes
C76 . C77 . 1.378(4) yes
C77 . C78 . 1.404(4) yes
C77 . H771 . 0.943 no
C78 . C79 . 1.368(4) yes
C78 . H781 . 0.943 no
C79 . C80 . 1.415(3) yes
C79 . H791 . 0.932 no
C80 . C81 . 1.448(3) yes
C81 . H811 . 0.944 no
C82 . C83 . 1.523(3) yes
C82 . C87 . 1.532(3) yes
C82 . H821 . 0.965 no
C83 . C84 . 1.523(3) yes
C83 . H831 . 0.979 no
C83 . H832 . 0.968 no
C84 . C85 . 1.519(3) yes
C84 . H841 . 0.970 no
C84 . H842 . 0.968 no
C85 . C86 . 1.538(3) yes
C85 . H851 . 0.962 no
C85 . H852 . 0.965 no
C86 . C87 . 1.525(3) yes
C86 . H861 . 0.968 no
C86 . H862 . 0.975 no
C87 . H871 . 0.985 no
C88 . C89 . 1.444(4) yes
C88 . H881 . 0.950 no
C89 . C90 . 1.415(4) yes
C89 . C94 . 1.412(4) yes
C90 . C91 . 1.363(4) yes
C90 . H901 . 0.949 no
C91 . C92 . 1.393(4) yes
C91 . H911 . 0.942 no
C92 . C93 . 1.379(4) yes
C92 . H921 . 0.948 no
C93 . C94 . 1.438(4) yes
C95 . C96 . 1.489(5) yes
C95 . H951 . 0.980 no
C95 . H952 . 0.969 no
C96 . H962 . 0.943 no
C96 . H961 . 0.961 no
C96 . H963 . 0.948 no
Cu5 . Cl1 . 2.0889(13) yes
Cu5 . Cl2 . 2.0927(11) yes
Cu6 . Cl3 . 2.1035(8) yes
Cu6 . Cl4 . 2.1035(9) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu2 . Cs1 . O7 . 28.95(4) yes
Cu2 . Cs1 . O6 . 29.93(3) yes
O7 . Cs1 . O6 . 51.30(5) yes
Cu2 . Cs1 . O5 . 73.89(3) yes
O7 . Cs1 . O5 . 87.97(5) yes
O6 . Cs1 . O5 . 44.25(5) yes
Cu2 . Cs1 . O8 . 79.42(3) yes
O7 . Cs1 . O8 . 50.71(5) yes
O6 . Cs1 . O8 . 93.49(5) yes
O5 . Cs1 . O8 . 105.54(5) yes
Cu2 . Cs1 . O4 . 149.33(4) yes
O7 . Cs1 . O4 . 123.52(5) yes
O6 . Cs1 . O4 . 169.49(5) yes
O5 . Cs1 . O4 . 132.24(5) yes
O8 . Cs1 . O4 . 77.77(5) yes
Cu2 . Cs1 . O3 . 102.47(3) yes
O7 . Cs1 . O3 . 86.55(5) yes
O6 . Cs1 . O3 . 132.38(5) yes
O5 . Cs1 . O3 . 173.70(5) yes
O8 . Cs1 . O3 . 68.50(5) yes
Cu2 . Cs1 . O2 . 64.89(3) yes
O7 . Cs1 . O2 . 70.09(5) yes
O6 . Cs1 . O2 . 89.47(5) yes
O5 . Cs1 . O2 . 129.17(5) yes
O8 . Cs1 . O2 . 95.09(5) yes
Cu2 . Cs1 . O1 . 62.53(3) yes
O7 . Cs1 . O1 . 88.14(5) yes
O6 . Cs1 . O1 . 64.85(5) yes
O5 . Cs1 . O1 . 85.79(5) yes
O8 . Cs1 . O1 . 135.70(5) yes
Cu2 . Cs1 . Cu1 . 78.384(8) yes
O7 . Cs1 . Cu1 . 69.97(4) yes
O6 . Cs1 . Cu1 . 107.57(3) yes
O5 . Cs1 . Cu1 . 151.65(3) yes
O8 . Cs1 . Cu1 . 74.57(4) yes
O4 . Cs1 . O3 . 49.77(5) yes
O4 . Cs1 . O2 . 97.03(5) yes
O3 . Cs1 . O2 . 51.31(5) yes
O4 . Cs1 . O1 . 125.57(5) yes
O3 . Cs1 . O1 . 97.14(5) yes
O2 . Cs1 . O1 . 49.66(5) yes
O4 . Cs1 . Cu1 . 75.98(3) yes
O3 . Cs1 . Cu1 . 26.56(3) yes
O2 . Cs1 . Cu1 . 26.86(3) yes
O1 . Cs1 . Cu1 . 76.20(4) yes
N1 . Cu1 . N2 . 83.68(9) yes
N1 . Cu1 . O2 . 93.85(9) yes
N2 . Cu1 . O2 . 174.49(8) yes
N1 . Cu1 . O3 . 170.00(8) yes
N2 . Cu1 . O3 . 94.44(8) yes
O2 . Cu1 . O3 . 88.83(8) yes
N1 . Cu1 . Cs1 . 139.12(6) yes
N2 . Cu1 . Cs1 . 134.36(6) yes
O2 . Cu1 . Cs1 . 46.77(6) yes
O3 . Cu1 . Cs1 . 46.41(5) yes
Cs1 . Cu2 . N3 . 131.85(6) yes
Cs1 . Cu2 . N4 . 127.24(6) yes
N3 . Cu2 . N4 . 85.32(9) yes
Cs1 . Cu2 . O6 . 55.31(5) yes
N3 . Cu2 . O6 . 93.26(8) yes
N4 . Cu2 . O6 . 177.30(8) yes
Cs1 . Cu2 . O7 . 48.10(5) yes
N3 . Cu2 . O7 . 178.78(8) yes
N4 . Cu2 . O7 . 93.91(8) yes
O6 . Cu2 . O7 . 87.55(8) yes
Cu1 . N1 . C9 . 125.63(19) yes
Cu1 . N1 . C10 . 112.12(15) yes
C9 . N1 . C10 . 122.2(2) yes
Cu1 . N2 . C15 . 112.82(15) yes
Cu1 . N2 . C16 . 124.91(18) yes
C15 . N2 . C16 . 122.1(2) yes
Cu2 . N3 . C33 . 125.94(18) yes
Cu2 . N3 . C34 . 110.97(15) yes
C33 . N3 . C34 . 123.1(2) yes
Cu2 . N4 . C39 . 111.98(14) yes
Cu2 . N4 . C40 . 125.73(18) yes
C39 . N4 . C40 . 122.3(2) yes
C2 . O1 . C4 . 116.3(2) yes
C2 . O1 . Cs1 . 116.10(16) yes
C4 . O1 . Cs1 . 123.07(16) yes
Cu1 . O2 . C3 . 126.20(17) yes
Cu1 . O2 . Cs1 . 106.37(7) yes
C3 . O2 . Cs1 . 125.77(16) yes
Cu1 . O3 . C22 . 125.94(17) yes
Cu1 . O3 . Cs1 . 107.03(7) yes
C22 . O3 . Cs1 . 124.80(15) yes
C21 . O4 . C23 . 116.2(2) yes
C21 . O4 . Cs1 . 122.05(14) yes
C23 . O4 . Cs1 . 119.78(15) yes
C26 . O5 . C28 . 118.2(2) yes
C26 . O5 . Cs1 . 118.65(16) yes
C28 . O5 . Cs1 . 116.02(14) yes
Cu2 . O6 . C27 . 126.57(17) yes
Cu2 . O6 . Cs1 . 94.76(6) yes
C27 . O6 . Cs1 . 131.76(15) yes
Cs1 . O7 . Cu2 . 102.95(7) yes
Cs1 . O7 . C46 . 112.21(14) yes
Cu2 . O7 . C46 . 126.83(17) yes
C45 . O8 . C47 . 116.8(2) yes
C45 . O8 . Cs1 . 105.79(15) yes
C47 . O8 . Cs1 . 119.56(15) yes
C2 . C1 . H11 . 109.7 no
C2 . C1 . H13 . 107.0 no
H11 . C1 . H13 . 109.1 no
C2 . C1 . H12 . 109.6 no
H11 . C1 . H12 . 111.0 no
H13 . C1 . H12 . 110.3 no
C1 . C2 . O1 . 108.2(2) yes
C1 . C2 . H21 . 108.6 no
O1 . C2 . H21 . 110.8 no
C1 . C2 . H22 . 110.6 no
O1 . C2 . H22 . 110.0 no
H21 . C2 . H22 . 108.6 no
O2 . C3 . C4 . 118.8(2) yes
O2 . C3 . C8 . 124.6(2) yes
C4 . C3 . C8 . 116.6(2) yes
C3 . C4 . O1 . 114.5(2) yes
C3 . C4 . C5 . 121.4(3) yes
O1 . C4 . C5 . 124.1(3) yes
C4 . C5 . C6 . 120.7(3) yes
C4 . C5 . H51 . 121.4 no
C6 . C5 . H51 . 117.9 no
C5 . C6 . C7 . 119.3(3) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 120.7 no
C6 . C7 . C8 . 121.6(3) yes
C6 . C7 . H71 . 120.9 no
C8 . C7 . H71 . 117.5 no
C3 . C8 . C7 . 120.2(2) yes
C3 . C8 . C9 . 123.1(2) yes
C7 . C8 . C9 . 116.1(3) yes
C8 . C9 . N1 . 125.6(2) yes
C8 . C9 . H91 . 117.2 no
N1 . C9 . H91 . 117.2 no
N1 . C10 . C11 . 116.5(2) yes
N1 . C10 . C15 . 106.21(18) yes
C11 . C10 . C15 . 112.1(2) yes
N1 . C10 . H101 . 104.5 no
C11 . C10 . H101 . 107.9 no
C15 . C10 . H101 . 109.3 no
C10 . C11 . C12 . 108.6(2) yes
C10 . C11 . H111 . 107.8 no
C12 . C11 . H111 . 108.6 no
C10 . C11 . H112 . 108.6 no
C12 . C11 . H112 . 111.1 no
H111 . C11 . H112 . 112.1 no
C11 . C12 . C13 . 111.4(2) yes
C11 . C12 . H121 . 107.6 no
C13 . C12 . H121 . 108.2 no
C11 . C12 . H122 . 110.0 no
C13 . C12 . H122 . 110.9 no
H121 . C12 . H122 . 108.5 no
C12 . C13 . C14 . 111.6(2) yes
C12 . C13 . H131 . 110.0 no
C14 . C13 . H131 . 108.5 no
C12 . C13 . H132 . 107.9 no
C14 . C13 . H132 . 108.8 no
H131 . C13 . H132 . 110.0 no
C13 . C14 . C15 . 109.5(2) yes
C13 . C14 . H141 . 109.2 no
C15 . C14 . H141 . 109.6 no
C13 . C14 . H142 . 110.0 no
C15 . C14 . H142 . 110.1 no
H141 . C14 . H142 . 108.4 no
C14 . C15 . C10 . 110.88(19) yes
C14 . C15 . N2 . 116.3(2) yes
C10 . C15 . N2 . 105.43(18) yes
C14 . C15 . H151 . 109.3 no
C10 . C15 . H151 . 107.2 no
N2 . C15 . H151 . 107.3 no
N2 . C16 . C17 . 126.1(2) yes
N2 . C16 . H161 . 118.3 no
C17 . C16 . H161 . 115.6 no
C16 . C17 . C18 . 116.3(2) yes
C16 . C17 . C22 . 122.7(2) yes
C18 . C17 . C22 . 121.0(2) yes
C17 . C18 . C19 . 120.8(3) yes
C17 . C18 . H181 . 120.2 no
C19 . C18 . H181 . 119.0 no
C18 . C19 . C20 . 119.2(3) yes
C18 . C19 . H191 . 120.5 no
C20 . C19 . H191 . 120.3 no
C19 . C20 . C21 . 121.2(3) yes
C19 . C20 . H201 . 120.7 no
C21 . C20 . H201 . 118.1 no
O4 . C21 . C20 . 123.9(3) yes
O4 . C21 . C22 . 114.4(2) yes
C20 . C21 . C22 . 121.7(2) yes
C21 . C22 . C17 . 116.0(2) yes
C21 . C22 . O3 . 118.9(2) yes
C17 . C22 . O3 . 125.1(2) yes
O4 . C23 . C24 . 107.5(2) yes
O4 . C23 . H231 . 110.1 no
C24 . C23 . H231 . 110.9 no
O4 . C23 . H232 . 109.5 no
C24 . C23 . H232 . 110.0 no
H231 . C23 . H232 . 108.9 no
C23 . C24 . H242 . 108.6 no
C23 . C24 . H241 . 108.9 no
H242 . C24 . H241 . 109.2 no
C23 . C24 . H243 . 110.4 no
H242 . C24 . H243 . 110.4 no
H241 . C24 . H243 . 109.3 no
C26 . C25 . H251 . 110.6 no
C26 . C25 . H253 . 108.6 no
H251 . C25 . H253 . 108.9 no
C26 . C25 . H252 . 109.0 no
H251 . C25 . H252 . 108.8 no
H253 . C25 . H252 . 110.9 no
C25 . C26 . O5 . 105.9(3) yes
C25 . C26 . H261 . 110.0 no
O5 . C26 . H261 . 111.0 no
C25 . C26 . H262 . 109.8 no
O5 . C26 . H262 . 108.3 no
H261 . C26 . H262 . 111.7 no
O6 . C27 . C28 . 117.5(2) yes
O6 . C27 . C32 . 125.3(2) yes
C28 . C27 . C32 . 117.2(2) yes
C27 . C28 . O5 . 113.2(2) yes
C27 . C28 . C29 . 121.0(2) yes
O5 . C28 . C29 . 125.8(2) yes
C28 . C29 . C30 . 120.9(3) yes
C28 . C29 . H291 . 119.3 no
C30 . C29 . H291 . 119.9 no
C29 . C30 . C31 . 119.8(3) yes
C29 . C30 . H301 . 120.2 no
C31 . C30 . H301 . 120.1 no
C30 . C31 . C32 . 120.8(3) yes
C30 . C31 . H311 . 119.6 no
C32 . C31 . H311 . 119.7 no
C27 . C32 . C31 . 120.4(2) yes
C27 . C32 . C33 . 122.0(2) yes
C31 . C32 . C33 . 117.5(2) yes
C32 . C33 . N3 . 125.3(2) yes
C32 . C33 . H331 . 115.7 no
N3 . C33 . H331 . 119.1 no
N3 . C34 . C35 . 116.6(2) yes
N3 . C34 . C39 . 107.22(18) yes
C35 . C34 . C39 . 111.5(2) yes
N3 . C34 . H341 . 104.9 no
C35 . C34 . H341 . 108.0 no
C39 . C34 . H341 . 108.2 no
C34 . C35 . C36 . 108.5(2) yes
C34 . C35 . H351 . 109.6 no
C36 . C35 . H351 . 109.3 no
C34 . C35 . H352 . 110.7 no
C36 . C35 . H352 . 109.0 no
H351 . C35 . H352 . 109.7 no
C35 . C36 . C37 . 112.0(2) yes
C35 . C36 . H361 . 109.4 no
C37 . C36 . H361 . 108.7 no
C35 . C36 . H362 . 106.7 no
C37 . C36 . H362 . 110.8 no
H361 . C36 . H362 . 109.2 no
C36 . C37 . C38 . 111.6(2) yes
C36 . C37 . H371 . 110.4 no
C38 . C37 . H371 . 107.8 no
C36 . C37 . H372 . 108.4 no
C38 . C37 . H372 . 108.1 no
H371 . C37 . H372 . 110.5 no
C37 . C38 . C39 . 108.9(2) yes
C37 . C38 . H381 . 110.2 no
C39 . C38 . H381 . 109.5 no
C37 . C38 . H382 . 110.3 no
C39 . C38 . H382 . 108.8 no
H381 . C38 . H382 . 109.2 no
C34 . C39 . C38 . 111.51(18) yes
C34 . C39 . N4 . 106.39(17) yes
C38 . C39 . N4 . 115.42(19) yes
C34 . C39 . H391 . 108.2 no
C38 . C39 . H391 . 109.0 no
N4 . C39 . H391 . 106.0 no
N4 . C40 . C41 . 125.0(2) yes
N4 . C40 . H401 . 119.1 no
C41 . C40 . H401 . 115.9 no
C40 . C41 . C42 . 117.0(2) yes
C40 . C41 . C46 . 122.7(2) yes
C42 . C41 . C46 . 120.0(2) yes
C41 . C42 . C43 . 121.3(3) yes
C41 . C42 . H421 . 118.8 no
C43 . C42 . H421 . 119.9 no
C42 . C43 . C44 . 119.2(2) yes
C42 . C43 . H431 . 121.7 no
C44 . C43 . H431 . 119.1 no
C43 . C44 . C45 . 121.0(3) yes
C43 . C44 . H441 . 118.9 no
C45 . C44 . H441 . 120.1 no
O8 . C45 . C44 . 125.1(2) yes
O8 . C45 . C46 . 113.8(2) yes
C44 . C45 . C46 . 121.2(3) yes
C45 . C46 . C41 . 117.3(2) yes
C45 . C46 . O7 . 117.9(2) yes
C41 . C46 . O7 . 124.8(2) yes
O8 . C47 . C48 . 107.6(2) yes
O8 . C47 . H471 . 110.8 no
C48 . C47 . H471 . 109.7 no
O8 . C47 . H472 . 109.9 no
C48 . C47 . H472 . 108.6 no
H471 . C47 . H472 . 110.1 no
C47 . C48 . H482 . 108.1 no
C47 . C48 . H481 . 109.1 no
H482 . C48 . H481 . 110.3 no
C47 . C48 . H483 . 106.1 no
H482 . C48 . H483 . 112.0 no
H481 . C48 . H483 . 111.1 no
Cu4 . Cs2 . O14 . 29.47(4) yes
Cu4 . Cs2 . O15 . 29.95(3) yes
O14 . Cs2 . O15 . 51.82(5) yes
Cu4 . Cs2 . O16 . 74.34(3) yes
O14 . Cs2 . O16 . 88.85(5) yes
O15 . Cs2 . O16 . 44.66(5) yes
Cu4 . Cs2 . O13 . 79.45(3) yes
O14 . Cs2 . O13 . 50.17(5) yes
O15 . Cs2 . O13 . 94.04(5) yes
O16 . Cs2 . O13 . 106.95(5) yes
Cu4 . Cs2 . O12 . 65.92(4) yes
O14 . Cs2 . O12 . 92.80(5) yes
O15 . Cs2 . O12 . 65.44(5) yes
O16 . Cs2 . O12 . 82.70(5) yes
O13 . Cs2 . O12 . 140.24(5) yes
Cu4 . Cs2 . O9 . 147.59(4) yes
O14 . Cs2 . O9 . 121.42(5) yes
O15 . Cs2 . O9 . 169.17(5) yes
O16 . Cs2 . O9 . 133.39(5) yes
O13 . Cs2 . O9 . 76.18(5) yes
Cu4 . Cs2 . O11 . 65.65(3) yes
O14 . Cs2 . O11 . 73.00(5) yes
O15 . Cs2 . O11 . 88.83(5) yes
O16 . Cs2 . O11 . 127.06(5) yes
O13 . Cs2 . O11 . 98.48(5) yes
Cu4 . Cs2 . O10 . 101.21(3) yes
O14 . Cs2 . O10 . 86.11(5) yes
O15 . Cs2 . O10 . 131.05(5) yes
O16 . Cs2 . O10 . 174.96(5) yes
O13 . Cs2 . O10 . 69.54(5) yes
Cu4 . Cs2 . Cu3 . 77.790(8) yes
O14 . Cs2 . Cu3 . 71.27(4) yes
O15 . Cs2 . Cu3 . 106.44(3) yes
O16 . Cs2 . Cu3 . 150.28(3) yes
O13 . Cs2 . Cu3 . 77.49(3) yes
O12 . Cs2 . O9 . 125.20(5) yes
O12 . Cs2 . O11 . 50.33(5) yes
O9 . Cs2 . O11 . 97.13(5) yes
O12 . Cs2 . O10 . 97.73(5) yes
O9 . Cs2 . O10 . 50.10(5) yes
O11 . Cs2 . O10 . 51.35(5) yes
O12 . Cs2 . Cu3 . 76.65(4) yes
O9 . Cs2 . Cu3 . 76.33(4) yes
O11 . Cs2 . Cu3 . 26.66(3) yes
O10 . Cs2 . Cu3 . 26.68(3) yes
N5 . Cu3 . N6 . 83.93(9) yes
N5 . Cu3 . O10 . 94.20(8) yes
N6 . Cu3 . O10 . 176.39(9) yes
N5 . Cu3 . O11 . 169.76(8) yes
N6 . Cu3 . O11 . 93.81(9) yes
O10 . Cu3 . O11 . 88.57(8) yes
N5 . Cu3 . Cs2 . 139.49(7) yes
N6 . Cu3 . Cs2 . 134.55(6) yes
O10 . Cu3 . Cs2 . 46.57(5) yes
O11 . Cu3 . Cs2 . 46.09(6) yes
Cs2 . Cu4 . N7 . 119.03(6) yes
Cs2 . Cu4 . N8 . 140.52(6) yes
N7 . Cu4 . N8 . 85.69(9) yes
Cs2 . Cu4 . O14 . 49.33(6) yes
N7 . Cu4 . O14 . 94.31(8) yes
N8 . Cu4 . O14 . 167.41(8) yes
Cs2 . Cu4 . O15 . 55.43(5) yes
N7 . Cu4 . O15 . 168.12(8) yes
N8 . Cu4 . O15 . 93.89(8) yes
O14 . Cu4 . O15 . 88.67(8) yes
Cu3 . N5 . C57 . 125.23(19) yes
Cu3 . N5 . C58 . 112.70(15) yes
C57 . N5 . C58 . 121.9(2) yes
Cu3 . N6 . C63 . 112.65(15) yes
Cu3 . N6 . C64 . 125.45(19) yes
C63 . N6 . C64 . 121.8(2) yes
Cu4 . N7 . C81 . 126.11(17) yes
Cu4 . N7 . C82 . 110.64(15) yes
C81 . N7 . C82 . 123.2(2) yes
Cu4 . N8 . C87 . 111.02(14) yes
Cu4 . N8 . C88 . 125.96(18) yes
C87 . N8 . C88 . 123.0(2) yes
C50 . O9 . C52 . 115.4(2) yes
C50 . O9 . Cs2 . 119.26(17) yes
C52 . O9 . Cs2 . 124.46(15) yes
Cu3 . O10 . C51 . 126.14(17) yes
Cu3 . O10 . Cs2 . 106.75(7) yes
C51 . O10 . Cs2 . 126.62(16) yes
Cu3 . O11 . C70 . 126.48(17) yes
Cu3 . O11 . Cs2 . 107.25(7) yes
C70 . O11 . Cs2 . 124.51(15) yes
C69 . O12 . C71 . 116.7(2) yes
C69 . O12 . Cs2 . 122.57(16) yes
C71 . O12 . Cs2 . 115.69(16) yes
C74 . O13 . C76 . 117.2(2) yes
C74 . O13 . Cs2 . 115.95(15) yes
C76 . O13 . Cs2 . 103.61(14) yes
Cs2 . O14 . Cu4 . 101.20(7) yes
Cs2 . O14 . C75 . 109.60(14) yes
Cu4 . O14 . C75 . 126.67(17) yes
Cu4 . O15 . C94 . 126.61(16) yes
Cu4 . O15 . Cs2 . 94.62(6) yes
C94 . O15 . Cs2 . 133.98(15) yes
C93 . O16 . C95 . 117.3(2) yes
C93 . O16 . Cs2 . 117.61(15) yes
C95 . O16 . Cs2 . 119.70(15) yes
C50 . C49 . H491 . 108.1 no
C50 . C49 . H493 . 109.4 no
H491 . C49 . H493 . 108.2 no
C50 . C49 . H492 . 110.4 no
H491 . C49 . H492 . 109.9 no
H493 . C49 . H492 . 110.8 no
C49 . C50 . O9 . 107.8(3) yes
C49 . C50 . H501 . 107.7 no
O9 . C50 . H501 . 112.3 no
C49 . C50 . H502 . 109.8 no
O9 . C50 . H502 . 108.4 no
H501 . C50 . H502 . 110.8 no
O10 . C51 . C52 . 118.8(2) yes
O10 . C51 . C56 . 125.0(2) yes
C52 . C51 . C56 . 116.2(2) yes
C51 . C52 . O9 . 114.6(2) yes
C51 . C52 . C53 . 121.4(3) yes
O9 . C52 . C53 . 124.0(3) yes
C52 . C53 . C54 . 120.8(3) yes
C52 . C53 . H531 . 118.4 no
C54 . C53 . H531 . 120.8 no
C53 . C54 . C55 . 119.6(3) yes
C53 . C54 . H541 . 120.3 no
C55 . C54 . H541 . 120.1 no
C54 . C55 . C56 . 121.2(3) yes
C54 . C55 . H551 . 119.2 no
C56 . C55 . H551 . 119.7 no
C51 . C56 . C55 . 120.8(3) yes
C51 . C56 . C57 . 122.5(2) yes
C55 . C56 . C57 . 116.2(2) yes
C56 . C57 . N5 . 126.3(2) yes
C56 . C57 . H571 . 116.0 no
N5 . C57 . H571 . 117.7 no
N5 . C58 . C59 . 116.8(2) yes
N5 . C58 . C63 . 107.26(18) yes
C59 . C58 . C63 . 111.6(2) yes
N5 . C58 . H581 . 107.1 no
C59 . C58 . H581 . 106.1 no
C63 . C58 . H581 . 107.6 no
C58 . C59 . C60 . 107.9(2) yes
C58 . C59 . H591 . 109.5 no
C60 . C59 . H591 . 109.5 no
C58 . C59 . H592 . 108.9 no
C60 . C59 . H592 . 110.0 no
H591 . C59 . H592 . 111.0 no
C59 . C60 . C61 . 111.9(2) yes
C59 . C60 . H601 . 108.2 no
C61 . C60 . H601 . 109.7 no
C59 . C60 . H602 . 109.2 no
C61 . C60 . H602 . 108.2 no
H601 . C60 . H602 . 109.6 no
C60 . C61 . C62 . 112.3(2) yes
C60 . C61 . H611 . 109.3 no
C62 . C61 . H611 . 109.2 no
C60 . C61 . H612 . 109.8 no
C62 . C61 . H612 . 107.2 no
H611 . C61 . H612 . 109.0 no
C61 . C62 . C63 . 109.5(2) yes
C61 . C62 . H621 . 109.2 no
C63 . C62 . H621 . 109.9 no
C61 . C62 . H622 . 109.8 no
C63 . C62 . H622 . 108.9 no
H621 . C62 . H622 . 109.7 no
C62 . C63 . C58 . 110.54(19) yes
C62 . C63 . N6 . 116.1(2) yes
C58 . C63 . N6 . 106.03(18) yes
C62 . C63 . H631 . 109.3 no
C58 . C63 . H631 . 107.7 no
N6 . C63 . H631 . 106.8 no
N6 . C64 . C65 . 125.9(2) yes
N6 . C64 . H641 . 117.8 no
C65 . C64 . H641 . 116.3 no
C64 . C65 . C66 . 116.4(3) yes
C64 . C65 . C70 . 122.8(2) yes
C66 . C65 . C70 . 120.8(3) yes
C65 . C66 . C67 . 121.5(3) yes
C65 . C66 . H661 . 118.8 no
C67 . C66 . H661 . 119.7 no
C66 . C67 . C68 . 119.1(3) yes
C66 . C67 . H671 . 121.9 no
C68 . C67 . H671 . 118.9 no
C67 . C68 . C69 . 121.1(3) yes
C67 . C68 . H681 . 118.4 no
C69 . C68 . H681 . 120.4 no
C68 . C69 . O12 . 124.3(3) yes
C68 . C69 . C70 . 121.2(3) yes
O12 . C69 . C70 . 114.5(2) yes
C69 . C70 . C65 . 116.3(2) yes
C69 . C70 . O11 . 118.9(3) yes
C65 . C70 . O11 . 124.8(2) yes
O12 . C71 . C72 . 108.5(3) yes
O12 . C71 . H711 . 109.5 no
C72 . C71 . H711 . 108.3 no
O12 . C71 . H712 . 111.7 no
C72 . C71 . H712 . 109.2 no
H711 . C71 . H712 . 109.7 no
C71 . C72 . H722 . 110.1 no
C71 . C72 . H721 . 109.8 no
H722 . C72 . H721 . 108.8 no
C71 . C72 . H723 . 110.4 no
H722 . C72 . H723 . 109.4 no
H721 . C72 . H723 . 108.3 no
C74 . C73 . H731 . 107.4 no
C74 . C73 . H733 . 109.7 no
H731 . C73 . H733 . 111.2 no
C74 . C73 . H732 . 108.1 no
H731 . C73 . H732 . 110.0 no
H733 . C73 . H732 . 110.4 no
C73 . C74 . O13 . 107.1(2) yes
C73 . C74 . H741 . 108.7 no
O13 . C74 . H741 . 110.7 no
C73 . C74 . H742 . 110.3 no
O13 . C74 . H742 . 110.3 no
H741 . C74 . H742 . 109.7 no
O14 . C75 . C76 . 117.9(2) yes
O14 . C75 . C80 . 124.9(2) yes
C76 . C75 . C80 . 117.2(2) yes
C75 . C76 . O13 . 114.0(2) yes
C75 . C76 . C77 . 121.6(2) yes
O13 . C76 . C77 . 124.4(2) yes
C76 . C77 . C78 . 120.2(2) yes
C76 . C77 . H771 . 120.3 no
C78 . C77 . H771 . 119.4 no
C77 . C78 . C79 . 119.8(3) yes
C77 . C78 . H781 . 120.4 no
C79 . C78 . H781 . 119.8 no
C78 . C79 . C80 . 121.1(3) yes
C78 . C79 . H791 . 120.8 no
C80 . C79 . H791 . 118.1 no
C75 . C80 . C79 . 120.0(2) yes
C75 . C80 . C81 . 122.7(2) yes
C79 . C80 . C81 . 117.3(2) yes
C80 . C81 . N7 . 125.2(2) yes
C80 . C81 . H811 . 117.0 no
N7 . C81 . H811 . 117.8 no
N7 . C82 . C83 . 116.11(19) yes
N7 . C82 . C87 . 106.47(18) yes
C83 . C82 . C87 . 111.68(18) yes
N7 . C82 . H821 . 106.8 no
C83 . C82 . H821 . 108.4 no
C87 . C82 . H821 . 106.9 no
C82 . C83 . C84 . 109.4(2) yes
C82 . C83 . H831 . 108.4 no
C84 . C83 . H831 . 110.8 no
C82 . C83 . H832 . 108.5 no
C84 . C83 . H832 . 110.0 no
H831 . C83 . H832 . 109.7 no
C83 . C84 . C85 . 111.6(2) yes
C83 . C84 . H841 . 109.4 no
C85 . C84 . H841 . 110.1 no
C83 . C84 . H842 . 109.7 no
C85 . C84 . H842 . 107.9 no
H841 . C84 . H842 . 108.1 no
C84 . C85 . C86 . 111.4(2) yes
C84 . C85 . H851 . 109.9 no
C86 . C85 . H851 . 108.1 no
C84 . C85 . H852 . 107.6 no
C86 . C85 . H852 . 109.6 no
H851 . C85 . H852 . 110.2 no
C85 . C86 . C87 . 108.8(2) yes
C85 . C86 . H861 . 109.2 no
C87 . C86 . H861 . 109.3 no
C85 . C86 . H862 . 109.8 no
C87 . C86 . H862 . 111.2 no
H861 . C86 . H862 . 108.6 no
C82 . C87 . C86 . 111.45(19) yes
C82 . C87 . N8 . 106.04(17) yes
C86 . C87 . N8 . 115.93(19) yes
C82 . C87 . H871 . 106.7 no
C86 . C87 . H871 . 109.1 no
N8 . C87 . H871 . 107.2 no
N8 . C88 . C89 . 125.6(2) yes
N8 . C88 . H881 . 119.7 no
C89 . C88 . H881 . 114.7 no
C88 . C89 . C90 . 117.5(2) yes
C88 . C89 . C94 . 122.2(2) yes
C90 . C89 . C94 . 120.3(2) yes
C89 . C90 . C91 . 120.7(3) yes
C89 . C90 . H901 . 120.6 no
C91 . C90 . H901 . 118.6 no
C90 . C91 . C92 . 120.4(3) yes
C90 . C91 . H911 . 120.0 no
C92 . C91 . H911 . 119.6 no
C91 . C92 . C93 . 120.5(3) yes
C91 . C92 . H921 . 120.6 no
C93 . C92 . H921 . 118.9 no
C92 . C93 . O16 . 125.7(2) yes
C92 . C93 . C94 . 120.9(2) yes
O16 . C93 . C94 . 113.4(2) yes
C93 . C94 . C89 . 117.2(2) yes
C93 . C94 . O15 . 117.3(2) yes
C89 . C94 . O15 . 125.5(2) yes
O16 . C95 . C96 . 106.3(2) yes
O16 . C95 . H951 . 108.6 no
C96 . C95 . H951 . 110.5 no
O16 . C95 . H952 . 110.2 no
C96 . C95 . H952 . 111.8 no
H951 . C95 . H952 . 109.4 no
C95 . C96 . H962 . 111.3 no
C95 . C96 . H961 . 107.9 no
H962 . C96 . H961 . 107.5 no
C95 . C96 . H963 . 109.9 no
H962 . C96 . H963 . 109.9 no
H961 . C96 . H963 . 110.3 no
Cl1 . Cu5 . Cl2 . 178.22(6) yes
Cl3 . Cu6 . Cl4 . 177.24(4) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C10 . H101 . O15 1_556 147 0.98 2.47 3.332(4) yes
C34 . H341 . C6 . 167 0.98 2.58 3.541(4) yes
C39 . H391 . O10 . 145 0.99 2.48 3.342(4) yes
C58 . H581 . O7 . 134 0.99 2.48 3.250(4) yes
C72 . H723 . O16 . 159 0.97 2.54 3.458(4) yes
C87 . H871 . O2 1_554 132 0.98 2.60 3.335(4) yes

# Attachment 'GQ73.CIF'

data_gq73
_database_code_depnum_ccdc_archive 'CCDC 753178'
#TrackingRef 'GQ73.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H32 Ca Cu N4 O11'
_chemical_formula_sum            'C25 H32 Ca Cu N4 O11'
_chemical_formula_weight         668.17
_chemical_absolute_configuration ad

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)
_symmetry_space_group_name_Hall  P2yb

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

_cell_length_a                   13.795(3)
_cell_length_b                   13.814(3)
_cell_length_c                   15.431(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.92(3)
_cell_angle_gamma                90.00
_cell_volume                     2841.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6868
_exptl_absorpt_correction_T_max  0.9510
_exptl_absorpt_process_details   '(Blessing, 1951)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            102394
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         28.50
_reflns_number_total             14290
_reflns_number_gt                14002
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Stoe IPDS'
_computing_cell_refinement       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0378P)^2^+1.0050P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.038(6)
_refine_ls_number_reflns         14290
_refine_ls_number_parameters     819
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.550830(17) 0.060981(14) 1.129689(14) 0.01756(5) Uani 1 1 d . . .
Ca1A Ca 0.76505(3) 0.12603(3) 1.07750(2) 0.01786(8) Uani 1 1 d . . .
N1A N 0.48015(11) -0.05749(12) 1.13906(10) 0.0168(3) Uani 1 1 d . . .
N2A N 0.42888(12) 0.12646(15) 1.13303(10) 0.0192(3) Uani 1 1 d . . .
O1A O 0.82885(12) -0.05272(13) 1.07487(12) 0.0286(4) Uani 1 1 d . A .
O2A O 0.66146(12) -0.00181(11) 1.10136(10) 0.0219(3) Uani 1 1 d . A .
O3A O 0.62288(12) 0.17641(11) 1.12350(10) 0.0215(3) Uani 1 1 d . A .
O4A O 0.74643(13) 0.30910(12) 1.10601(11) 0.0261(3) Uani 1 1 d . A .
C1A C 0.9186(3) -0.0886(3) 0.9624(3) 0.0711(12) Uani 1 1 d . A .
H1A1 H 0.8741 -0.1429 0.9381 0.107 Uiso 1 1 calc R . .
H1A2 H 0.9856 -0.1014 0.9544 0.107 Uiso 1 1 calc R . .
H1A3 H 0.8919 -0.0291 0.9306 0.107 Uiso 1 1 calc R . .
C2A C 0.9248(2) -0.0775(2) 1.0591(2) 0.0480(8) Uani 1 1 d . . .
H2AA H 0.9491 -0.1388 1.0904 0.058 Uiso 1 1 calc R A .
H2AB H 0.9741 -0.0262 1.0844 0.058 Uiso 1 1 calc R . .
C3A C 0.76412(16) -0.12737(16) 1.07758(13) 0.0207(4) Uani 1 1 d . . .
C4A C 0.67281(16) -0.09541(15) 1.09404(12) 0.0181(4) Uani 1 1 d . A .
C5A C 0.60104(15) -0.16541(15) 1.10157(12) 0.0182(4) Uani 1 1 d . . .
C6A C 0.62091(17) -0.26403(15) 1.08964(13) 0.0220(4) Uani 1 1 d . A .
H6AA H 0.5723 -0.3114 1.0934 0.026 Uiso 1 1 calc R . .
C7A C 0.70899(17) -0.29229(16) 1.07274(13) 0.0243(4) Uani 1 1 d . . .
H7AA H 0.7211 -0.3591 1.0651 0.029 Uiso 1 1 calc R A .
C8A C 0.78161(17) -0.22393(16) 1.06655(13) 0.0225(4) Uani 1 1 d . A .
H8AA H 0.8428 -0.2442 1.0548 0.027 Uiso 1 1 calc R . .
C9A C 0.50772(14) -0.14218(14) 1.12440(12) 0.0194(4) Uani 1 1 d . A .
H9AA H 0.4642 -0.1943 1.1286 0.023 Uiso 1 1 calc R . .
C10A C 0.38858(12) -0.03723(12) 1.16868(11) 0.0183(3) Uani 1 1 d . . .
H10A H 0.4096 -0.0258 1.2349 0.022 Uiso 1 1 calc R . .
C11A C 0.30947(16) -0.11688(16) 1.15118(14) 0.0243(4) Uani 1 1 d . . .
H11A H 0.3382 -0.1765 1.1834 0.029 Uiso 1 1 calc R . .
H11B H 0.2887 -0.1316 1.0862 0.029 Uiso 1 1 calc R . .
C12A C 0.21839(14) -0.08489(15) 1.18286(15) 0.0304(4) Uani 1 1 d . . .
H12A H 0.1655 -0.1349 1.1663 0.036 Uiso 1 1 calc R . .
H12B H 0.2377 -0.0791 1.2490 0.036 Uiso 1 1 calc R . .
C13A C 0.17660(14) 0.01149(16) 1.14213(16) 0.0312(4) Uani 1 1 d . . .
H13A H 0.1215 0.0319 1.1684 0.037 Uiso 1 1 calc R . .
H13B H 0.1484 0.0033 1.0767 0.037 Uiso 1 1 calc R . .
C14A C 0.25700(17) 0.09037(18) 1.15865(17) 0.0290(5) Uani 1 1 d . . .
H14A H 0.2285 0.1505 1.1274 0.035 Uiso 1 1 calc R . .
H14B H 0.2799 0.1044 1.2237 0.035 Uiso 1 1 calc R . .
C15A C 0.34497(12) 0.05732(13) 1.12438(12) 0.0196(3) Uani 1 1 d . . .
H15A H 0.3183 0.0436 1.0589 0.024 Uiso 1 1 calc R . .
C16A C 0.41626(15) 0.21820(15) 1.13402(12) 0.0199(4) Uani 1 1 d . . .
H16A H 0.3522 0.2412 1.1369 0.024 Uiso 1 1 calc R . .
C17A C 0.49295(16) 0.29030(16) 1.13111(13) 0.0203(4) Uani 1 1 d . A .
C18A C 0.58868(16) 0.26521(15) 1.12378(12) 0.0182(4) Uani 1 1 d . . .
C19A C 0.65516(17) 0.34115(16) 1.11627(13) 0.0202(4) Uani 1 1 d . A .
C20A C 0.6267(2) 0.43653(16) 1.11613(15) 0.0273(5) Uani 1 1 d . . .
H20A H 0.6727 0.4864 1.1118 0.033 Uiso 1 1 calc R A .
C21A C 0.5304(2) 0.46026(19) 1.12241(15) 0.0299(5) Uani 1 1 d . A .
H21A H 0.5109 0.5262 1.1220 0.036 Uiso 1 1 calc R . .
C22A C 0.46358(18) 0.38837(17) 1.12917(14) 0.0259(4) Uani 1 1 d . . .
H22A H 0.3978 0.4047 1.1325 0.031 Uiso 1 1 calc R A .
C23A C 0.8304(2) 0.3739(2) 1.1310(2) 0.0392(6) Uani 1 1 d . . .
H23A H 0.8103 0.4386 1.1049 0.047 Uiso 1 1 calc R A .
H23B H 0.8854 0.3498 1.1064 0.047 Uiso 1 1 calc R . .
C24A C 0.8670(2) 0.3826(3) 1.2307(2) 0.0643(11) Uani 1 1 d . A .
H24A H 0.8122 0.4052 1.2553 0.096 Uiso 1 1 calc R . .
H24B H 0.9225 0.4290 1.2458 0.096 Uiso 1 1 calc R . .
H24C H 0.8903 0.3193 1.2564 0.096 Uiso 1 1 calc R . .
N10' N 0.6765(9) 0.1165(13) 0.8811(13) 0.0222(12) Uani 0.418(18) 1 d P A 2
N10A N 0.6539(7) 0.1282(9) 0.8713(9) 0.0222(12) Uani 0.582(18) 1 d P A 1
O10A O 0.7212(5) 0.0656(4) 0.8751(8) 0.0458(18) Uani 0.582(18) 1 d P A 1
O10' O 0.7414(5) 0.0572(5) 0.9189(7) 0.0364(16) Uani 0.418(18) 1 d P A 2
O11A O 0.63810(13) 0.16328(14) 0.93854(10) 0.0300(3) Uani 1 1 d . A .
O12A O 0.6036(6) 0.1569(5) 0.7961(3) 0.0368(13) Uani 0.582(18) 1 d P A 1
O12' O 0.6462(10) 0.1293(8) 0.8026(4) 0.046(2) Uani 0.418(18) 1 d P A 2
N20A N 0.95028(15) 0.18270(15) 1.03390(13) 0.0269(4) Uani 1 1 d . A .
O20A O 0.86980(15) 0.21212(18) 0.98467(12) 0.0440(5) Uani 1 1 d . A .
O21A O 0.94706(13) 0.14756(16) 1.10883(12) 0.0381(4) Uani 1 1 d . A .
O22A O 1.02928(14) 0.18551(17) 1.01171(15) 0.0444(5) Uani 1 1 d . . .
O30A O 0.82517(14) 0.11660(16) 1.23713(10) 0.0340(4) Uani 1 1 d D A .
H3A H 0.7770(17) 0.113(2) 1.2593(18) 0.041 Uiso 1 1 d D . .
C30A C 0.9051(3) 0.0538(4) 1.2844(2) 0.0693(12) Uani 1 1 d . . .
H30A H 0.8830 -0.0137 1.2759 0.104 Uiso 1 1 calc R A .
H30B H 0.9225 0.0696 1.3485 0.104 Uiso 1 1 calc R . .
H30C H 0.9640 0.0631 1.2609 0.104 Uiso 1 1 calc R . .
Cu1B Cu 0.548377(16) 0.127039(14) 0.625801(14) 0.01748(5) Uani 1 1 d . B .
Ca1B Ca 0.76692(3) 0.06529(3) 0.58018(2) 0.01797(8) Uani 1 1 d . . .
N1B N 0.43615(12) 0.06072(15) 0.65224(10) 0.0193(3) Uani 1 1 d . . .
N2B N 0.46528(12) 0.24071(12) 0.61074(10) 0.0177(3) Uani 1 1 d . . .
O1B O 0.74987(12) -0.11888(12) 0.61129(10) 0.0243(3) Uani 1 1 d . B .
O2B O 0.62435(12) 0.01270(11) 0.62572(10) 0.0210(3) Uani 1 1 d . B .
O3B O 0.65831(11) 0.19070(12) 0.59761(10) 0.0206(3) Uani 1 1 d . B .
O4B O 0.82761(12) 0.24536(13) 0.57547(11) 0.0251(3) Uani 1 1 d . B .
C1B C 0.8684(2) -0.1965(3) 0.7366(2) 0.0595(10) Uani 1 1 d . B .
H1B1 H 0.8840 -0.1333 0.7657 0.089 Uiso 1 1 calc R . .
H1B2 H 0.9283 -0.2376 0.7517 0.089 Uiso 1 1 calc R . .
H1B3 H 0.8146 -0.2275 0.7575 0.089 Uiso 1 1 calc R . .
C2B C 0.83487(19) -0.1830(2) 0.63630(18) 0.0349(5) Uani 1 1 d . . .
H2BA H 0.8910 -0.1560 0.6148 0.042 Uiso 1 1 calc R B .
H2BB H 0.8168 -0.2466 0.6071 0.042 Uiso 1 1 calc R . .
C3B C 0.65967(18) -0.15165(16) 0.62263(13) 0.0230(4) Uani 1 1 d . . .
C4B C 0.59223(16) -0.07656(16) 0.62949(12) 0.0195(4) Uani 1 1 d . B .
C5B C 0.49652(17) -0.10145(17) 0.63987(13) 0.0219(4) Uani 1 1 d . . .
C6B C 0.47107(18) -0.20023(18) 0.64200(15) 0.0271(5) Uani 1 1 d . B .
H6BA H 0.4067 -0.2173 0.6487 0.032 Uiso 1 1 calc R . .
C7B C 0.5368(2) -0.27169(19) 0.63467(15) 0.0305(5) Uani 1 1 d . . .
H7BA H 0.5177 -0.3377 0.6355 0.037 Uiso 1 1 calc R B .
C8B C 0.6322(2) -0.24730(18) 0.62599(14) 0.0281(5) Uani 1 1 d . B .
H8BA H 0.6786 -0.2971 0.6224 0.034 Uiso 1 1 calc R . .
C9B C 0.42516(16) -0.03185(17) 0.65359(13) 0.0225(4) Uani 1 1 d . B .
H9BA H 0.3649 -0.0558 0.6646 0.027 Uiso 1 1 calc R . .
C10B C 0.36416(12) 0.13080(14) 0.67142(11) 0.0206(3) Uani 1 1 d . B .
H10B H 0.3922 0.1548 0.7340 0.025 Uiso 1 1 calc R . .
C11B C 0.25905(16) 0.09236(19) 0.66552(16) 0.0289(5) Uani 1 1 d . . .
H11C H 0.2627 0.0398 0.7099 0.035 Uiso 1 1 calc R B .
H11D H 0.2300 0.0652 0.6050 0.035 Uiso 1 1 calc R . .
C12B C 0.19164(15) 0.17393(18) 0.68392(14) 0.0320(4) Uani 1 1 d . B .
H12C H 0.1225 0.1491 0.6756 0.038 Uiso 1 1 calc R . .
H12D H 0.2164 0.1954 0.7470 0.038 Uiso 1 1 calc R . .
C13B C 0.18996(14) 0.25949(16) 0.62204(15) 0.0314(4) Uani 1 1 d . . .
H13C H 0.1489 0.3119 0.6382 0.038 Uiso 1 1 calc R B .
H13D H 0.1579 0.2397 0.5596 0.038 Uiso 1 1 calc R . .
C14B C 0.29546(16) 0.29823(18) 0.62735(15) 0.0282(4) Uani 1 1 d . B .
H14C H 0.2916 0.3509 0.5831 0.034 Uiso 1 1 calc R . .
H14D H 0.3252 0.3250 0.6879 0.034 Uiso 1 1 calc R . .
C15B C 0.36078(12) 0.21681(13) 0.60810(11) 0.0201(3) Uani 1 1 d . B .
H15B H 0.3286 0.1932 0.5461 0.024 Uiso 1 1 calc R . .
C16B C 0.49382(14) 0.32733(14) 0.59872(12) 0.0183(3) Uani 1 1 d . B .
H16B H 0.4463 0.3780 0.5947 0.022 Uiso 1 1 calc R . .
C17B C 0.59259(15) 0.35304(15) 0.59098(12) 0.0183(4) Uani 1 1 d . . .
C18B C 0.66708(15) 0.28474(15) 0.58890(12) 0.0166(4) Uani 1 1 d . B .
C19B C 0.75962(15) 0.31795(15) 0.57462(12) 0.0186(4) Uani 1 1 d . . .
C20B C 0.77570(17) 0.41528(17) 0.56328(14) 0.0244(4) Uani 1 1 d . B .
H20B H 0.8376 0.4367 0.5537 0.029 Uiso 1 1 calc R . .
C21B C 0.70062(17) 0.48200(16) 0.56599(14) 0.0251(4) Uani 1 1 d . . .
H21B H 0.7120 0.5490 0.5586 0.030 Uiso 1 1 calc R B .
C22B C 0.61037(16) 0.45232(16) 0.57913(13) 0.0224(4) Uani 1 1 d . B .
H22B H 0.5598 0.4987 0.5803 0.027 Uiso 1 1 calc R . .
C23B C 0.92243(18) 0.2717(2) 0.55868(19) 0.0349(5) Uani 1 1 d . . .
H23C H 0.9728 0.2212 0.5834 0.042 Uiso 1 1 calc R B .
H23D H 0.9461 0.3334 0.5897 0.042 Uiso 1 1 calc R . .
C24B C 0.9131(3) 0.2831(3) 0.4597(2) 0.0503(8) Uani 1 1 d . B .
H24D H 0.8914 0.2216 0.4291 0.075 Uiso 1 1 calc R . .
H24E H 0.9782 0.3016 0.4504 0.075 Uiso 1 1 calc R . .
H24F H 0.8635 0.3334 0.4352 0.075 Uiso 1 1 calc R . .
N10" N 0.6689(16) 0.0730(14) 0.3704(15) 0.048(5) Uani 0.37(3) 1 d P B 2
N10B N 0.6599(6) 0.0648(6) 0.3774(5) 0.0189(13) Uani 0.63(3) 1 d P B 1
O10B O 0.7208(5) 0.1290(4) 0.3718(8) 0.0383(16) Uani 0.63(3) 1 d P B 1
O10" O 0.7391(7) 0.1326(7) 0.4134(13) 0.039(2) Uani 0.37(3) 1 d P B 2
O11B O 0.64285(12) 0.02921(14) 0.44150(10) 0.0296(4) Uani 1 1 d . B .
O12B O 0.6045(6) 0.0329(4) 0.3003(3) 0.0372(15) Uani 0.63(3) 1 d P B 1
O12" O 0.6442(15) 0.0584(15) 0.3017(5) 0.061(4) Uani 0.37(3) 1 d P B 2
N20B N 0.95381(15) 0.01467(15) 0.53667(13) 0.0276(4) Uani 1 1 d . B .
O20B O 0.87274(15) -0.0154(2) 0.48744(12) 0.0473(5) Uani 1 1 d . B .
O21B O 0.95033(12) 0.04687(16) 0.61206(12) 0.0374(4) Uani 1 1 d . B .
O22B O 1.03188(15) 0.01255(19) 0.51356(15) 0.0481(5) Uani 1 1 d . . .
O30B O 0.82624(13) 0.07694(16) 0.73847(10) 0.0328(4) Uani 1 1 d D B .
H3B H 0.7877(19) 0.062(2) 0.7637(18) 0.039 Uiso 1 1 d D . .
C30B C 0.9089(2) 0.1326(3) 0.78649(17) 0.0498(7) Uani 1 1 d . . .
H30D H 0.9614 0.0894 0.8205 0.075 Uiso 1 1 calc R B .
H30E H 0.8871 0.1762 0.8279 0.075 Uiso 1 1 calc R . .
H30F H 0.9355 0.1708 0.7443 0.075 Uiso 1 1 calc R . .

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
Cu1A 0.01749(11) 0.01330(12) 0.02450(11) -0.00156(9) 0.01016(8) -0.00108(9)
Ca1A 0.01792(17) 0.01713(18) 0.02047(16) -0.00031(15) 0.00843(13) -0.00173(16)
N1A 0.0148(6) 0.0183(7) 0.0180(6) 0.0015(5) 0.0056(5) -0.0017(5)
N2A 0.0189(7) 0.0197(7) 0.0202(6) -0.0015(6) 0.0071(5) -0.0006(6)
O1A 0.0200(7) 0.0213(8) 0.0501(9) -0.0085(7) 0.0192(7) -0.0044(6)
O2A 0.0249(7) 0.0106(7) 0.0348(7) -0.0038(6) 0.0163(6) -0.0013(6)
O3A 0.0262(8) 0.0132(7) 0.0298(7) -0.0006(5) 0.0158(6) 0.0013(6)
O4A 0.0300(8) 0.0180(7) 0.0356(8) -0.0047(6) 0.0180(6) -0.0049(6)
C1A 0.083(3) 0.047(2) 0.115(3) 0.0172(19) 0.083(2) 0.0167(18)
C2A 0.0247(12) 0.0311(14) 0.098(2) -0.0150(14) 0.0327(13) -0.0022(10)
C3A 0.0216(9) 0.0174(10) 0.0249(9) -0.0044(7) 0.0091(7) -0.0018(8)
C4A 0.0202(9) 0.0153(9) 0.0196(8) -0.0013(6) 0.0063(7) -0.0010(7)
C5A 0.0205(9) 0.0167(9) 0.0189(8) -0.0018(6) 0.0076(6) 0.0011(7)
C6A 0.0313(10) 0.0133(9) 0.0220(8) -0.0006(6) 0.0078(7) -0.0019(8)
C7A 0.0331(10) 0.0149(10) 0.0269(9) -0.0023(7) 0.0113(8) 0.0053(8)
C8A 0.0253(10) 0.0200(10) 0.0246(9) -0.0032(7) 0.0106(7) 0.0012(8)
C9A 0.0204(8) 0.0175(8) 0.0206(8) 0.0009(6) 0.0058(6) -0.0049(6)
C10A 0.0162(7) 0.0207(7) 0.0199(7) -0.0008(6) 0.0082(6) -0.0017(6)
C11A 0.0207(8) 0.0231(9) 0.0325(9) -0.0015(7) 0.0129(7) -0.0062(7)
C12A 0.0221(8) 0.0339(10) 0.0389(10) -0.0009(8) 0.0145(8) -0.0056(7)
C13A 0.0158(8) 0.0357(11) 0.0432(11) -0.0041(9) 0.0100(8) -0.0030(7)
C14A 0.0215(10) 0.0270(11) 0.0404(11) -0.0037(8) 0.0114(8) -0.0002(8)
C15A 0.0153(7) 0.0213(7) 0.0211(7) -0.0027(7) 0.0028(6) -0.0018(6)
C16A 0.0196(8) 0.0196(9) 0.0207(8) -0.0037(6) 0.0055(6) 0.0020(7)
C17A 0.0244(10) 0.0162(9) 0.0206(8) -0.0005(7) 0.0060(7) 0.0011(8)
C18A 0.0259(10) 0.0138(9) 0.0171(8) -0.0013(6) 0.0096(7) -0.0008(8)
C19A 0.0255(10) 0.0184(10) 0.0190(8) -0.0014(7) 0.0100(7) -0.0017(8)
C20A 0.0390(12) 0.0146(10) 0.0296(10) 0.0011(7) 0.0112(9) -0.0025(9)
C21A 0.0384(12) 0.0164(10) 0.0345(10) -0.0010(8) 0.0088(9) 0.0066(9)
C22A 0.0310(10) 0.0177(10) 0.0274(9) -0.0026(7) 0.0046(8) 0.0047(8)
C23A 0.0319(12) 0.0258(13) 0.0662(16) -0.0125(11) 0.0238(11) -0.0113(10)
C24A 0.0392(15) 0.063(2) 0.079(2) -0.0405(19) -0.0046(15) 0.0100(15)
N10' 0.014(4) 0.021(3) 0.035(3) 0.000(2) 0.011(3) 0.004(3)
N10A 0.014(4) 0.021(3) 0.035(3) 0.000(2) 0.011(3) 0.004(3)
O10A 0.033(2) 0.036(2) 0.074(5) 0.019(2) 0.026(3) 0.0206(18)
O10' 0.040(3) 0.032(3) 0.035(4) -0.002(2) 0.005(2) 0.018(2)
O11A 0.0287(8) 0.0375(9) 0.0246(7) -0.0023(6) 0.0086(6) 0.0001(7)
O12A 0.046(3) 0.038(2) 0.0188(14) -0.0025(13) -0.0042(16) 0.001(2)
O12' 0.060(5) 0.056(4) 0.017(2) -0.003(3) 0.000(3) -0.001(4)
N20A 0.0258(9) 0.0217(9) 0.0377(9) -0.0064(7) 0.0167(7) -0.0075(7)
O20A 0.0350(9) 0.0660(14) 0.0326(8) 0.0040(9) 0.0114(7) 0.0063(9)
O21A 0.0272(8) 0.0472(13) 0.0422(9) 0.0123(8) 0.0133(7) -0.0035(8)
O22A 0.0322(9) 0.0467(12) 0.0642(12) 0.0023(9) 0.0303(9) -0.0083(8)
O30A 0.0368(9) 0.0429(11) 0.0249(7) 0.0024(7) 0.0125(6) -0.0011(8)
C30A 0.068(2) 0.100(3) 0.0417(15) 0.024(2) 0.0171(14) 0.030(3)
Cu1B 0.01608(11) 0.01535(12) 0.02303(10) 0.00087(9) 0.00868(8) -0.00066(9)
Ca1B 0.01725(17) 0.01710(18) 0.02095(16) -0.00119(15) 0.00739(13) 0.00090(16)
N1B 0.0181(7) 0.0216(8) 0.0198(6) 0.0035(6) 0.0077(5) -0.0016(6)
N2B 0.0146(6) 0.0208(7) 0.0180(6) -0.0020(5) 0.0046(5) 0.0002(5)
O1B 0.0284(8) 0.0175(7) 0.0313(7) 0.0052(6) 0.0157(6) 0.0071(6)
O2B 0.0223(7) 0.0139(7) 0.0307(7) 0.0013(5) 0.0138(6) -0.0002(6)
O3B 0.0151(6) 0.0172(7) 0.0317(7) 0.0017(6) 0.0100(5) -0.0002(6)
O4B 0.0199(7) 0.0208(8) 0.0383(8) 0.0055(6) 0.0143(6) 0.0001(6)
C1B 0.0403(16) 0.074(3) 0.0558(17) 0.0306(17) -0.0034(13) -0.0086(16)
C2B 0.0350(13) 0.0235(12) 0.0506(13) 0.0090(9) 0.0188(10) 0.0094(9)
C3B 0.0327(12) 0.0175(10) 0.0197(8) 0.0007(7) 0.0085(7) -0.0010(8)
C4B 0.0246(10) 0.0187(10) 0.0150(7) 0.0005(7) 0.0049(7) -0.0037(8)
C5B 0.0264(10) 0.0203(10) 0.0191(8) 0.0030(7) 0.0063(7) -0.0057(8)
C6B 0.0290(10) 0.0255(11) 0.0262(9) 0.0020(8) 0.0060(8) -0.0109(9)
C7B 0.0421(13) 0.0175(10) 0.0310(10) 0.0002(8) 0.0077(9) -0.0054(9)
C8B 0.0413(13) 0.0176(10) 0.0259(10) 0.0012(7) 0.0099(9) 0.0009(9)
C9B 0.0213(8) 0.0247(10) 0.0218(8) 0.0041(7) 0.0060(6) -0.0054(7)
C10B 0.0158(7) 0.0269(8) 0.0197(7) 0.0025(7) 0.0056(6) 0.0017(6)
C11B 0.0168(9) 0.0357(13) 0.0366(11) 0.0105(9) 0.0112(8) -0.0017(8)
C12B 0.0200(8) 0.0468(12) 0.0319(10) 0.0059(9) 0.0114(7) 0.0032(8)
C13B 0.0159(8) 0.0401(11) 0.0389(10) 0.0029(8) 0.0088(7) 0.0041(7)
C14B 0.0200(9) 0.0289(10) 0.0366(10) -0.0007(8) 0.0091(7) 0.0035(8)
C15B 0.0148(7) 0.0241(8) 0.0214(7) 0.0016(6) 0.0048(6) -0.0013(6)
C16B 0.0178(8) 0.0192(8) 0.0182(7) 0.0011(6) 0.0049(6) 0.0040(6)
C17B 0.0201(9) 0.0159(9) 0.0187(8) -0.0025(6) 0.0047(6) 0.0011(7)
C18B 0.0160(8) 0.0171(9) 0.0178(7) 0.0020(6) 0.0067(6) -0.0009(7)
C19B 0.0175(9) 0.0190(10) 0.0213(8) 0.0005(7) 0.0083(7) 0.0001(7)
C20B 0.0261(10) 0.0209(10) 0.0286(9) 0.0021(8) 0.0118(8) -0.0056(8)
C21B 0.0329(10) 0.0149(10) 0.0291(9) 0.0014(7) 0.0111(8) 0.0020(8)
C22B 0.0237(9) 0.0181(9) 0.0267(9) 0.0018(7) 0.0089(7) 0.0034(7)
C23B 0.0193(10) 0.0304(13) 0.0603(15) 0.0049(11) 0.0200(10) 0.0003(9)
C24B 0.0521(17) 0.0497(18) 0.0649(18) -0.0095(14) 0.0438(15) -0.0180(15)
N10" 0.052(7) 0.045(7) 0.064(8) 0.036(6) 0.044(6) 0.022(6)
N10B 0.025(2) 0.0142(19) 0.020(2) -0.001(2) 0.010(2) 0.0003(16)
O10B 0.0366(19) 0.0323(17) 0.052(4) -0.006(2) 0.022(2) -0.0079(17)
O10" 0.039(3) 0.040(3) 0.041(6) 0.009(4) 0.018(4) -0.013(3)
O11B 0.0263(7) 0.0398(10) 0.0243(7) 0.0013(6) 0.0092(6) -0.0033(7)
O12B 0.037(3) 0.050(2) 0.0195(14) 0.0019(12) -0.0018(14) -0.0152(17)
O12" 0.060(7) 0.105(8) 0.014(3) 0.001(4) 0.002(3) -0.010(7)
N20B 0.0265(9) 0.0209(9) 0.0380(9) 0.0037(7) 0.0132(7) 0.0046(7)
O20B 0.0312(9) 0.0805(17) 0.0313(8) -0.0082(9) 0.0097(7) 0.0017(10)
O21B 0.0250(8) 0.0432(11) 0.0459(9) -0.0169(8) 0.0127(7) 0.0016(8)
O22B 0.0306(9) 0.0596(14) 0.0632(12) -0.0033(10) 0.0285(9) 0.0074(9)
O30B 0.0323(8) 0.0435(11) 0.0242(7) -0.0031(7) 0.0101(6) 0.0001(8)
C30B 0.0538(16) 0.063(2) 0.0325(11) -0.0132(14) 0.0103(11) -0.0138(17)

_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
Cu1A O3A 1.8943(17) . ?
Cu1A O2A 1.9016(16) . ?
Cu1A N2A 1.9224(18) . ?
Cu1A N1A 1.9294(17) . ?
Cu1A Ca1A 3.3784(8) . ?
Ca1A O3A 2.3560(17) . ?
Ca1A O2A 2.3595(17) . ?
Ca1A O30A 2.3919(17) . ?
Ca1A O11A 2.4488(18) . ?
Ca1A O21A 2.4498(19) . ?
Ca1A O10' 2.568(8) . ?
Ca1A O20A 2.573(2) . ?
Ca1A O4A 2.5909(18) . ?
Ca1A O1A 2.6253(19) . ?
Ca1A N20A 2.912(2) . ?
Ca1A N10' 2.965(19) . ?
Ca1A N10A 3.156(13) . ?
Ca1A H3A 2.77(3) . ?
N1A C9A 1.268(3) . ?
N1A C10A 1.476(2) . ?
N2A C16A 1.280(3) . ?
N2A C15A 1.480(2) . ?
O1A C3A 1.372(3) . ?
O1A C2A 1.447(3) . ?
O2A C4A 1.311(3) . ?
O3A C18A 1.315(3) . ?
O4A C19A 1.382(3) . ?
O4A C23A 1.436(3) . ?
C1A C2A 1.480(5) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C8A 1.374(3) . ?
C3A C4A 1.418(3) . ?
C4A C5A 1.410(3) . ?
C5A C6A 1.411(3) . ?
C5A C9A 1.455(3) . ?
C6A C7A 1.364(3) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.398(3) . ?
C7A H7AA 0.9500 . ?
C8A H8AA 0.9500 . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.524(3) . ?
C10A C15A 1.524(2) . ?
C10A H10A 1.0000 . ?
C11A C12A 1.526(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.521(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.529(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.514(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 1.0000 . ?
C16A C17A 1.462(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.398(3) . ?
C17A C22A 1.412(3) . ?
C18A C19A 1.418(3) . ?
C19A C20A 1.375(3) . ?
C20A C21A 1.396(4) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.377(4) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.495(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
N10' O12' 1.19(2) . ?
N10' O10' 1.242(12) . ?
N10' O11A 1.314(19) . ?
N10A O11A 1.215(14) . ?
N10A O12A 1.254(11) . ?
N10A O10A 1.259(10) . ?
N20A O22A 1.224(3) . ?
N20A O20A 1.241(3) . ?
N20A O21A 1.265(3) . ?
O30A C30A 1.444(4) . ?
O30A H3A 0.824(17) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
Cu1B O2B 1.8958(16) . ?
Cu1B O3B 1.8979(16) . ?
Cu1B N2B 1.9227(17) . ?
Cu1B N1B 1.9307(17) . ?
Cu1B Ca1B 3.3770(8) . ?
Ca1B O3B 2.3507(16) . ?
Ca1B O2B 2.3667(17) . ?
Ca1B O30B 2.3734(17) . ?
Ca1B O11B 2.4231(18) . ?
Ca1B O21B 2.4633(18) . ?
Ca1B O20B 2.549(2) . ?
Ca1B O1B 2.6109(18) . ?
Ca1B O4B 2.6315(19) . ?
Ca1B O10" 2.670(16) . ?
Ca1B N20B 2.912(2) . ?
Ca1B N10B 3.097(7) . ?
Ca1B H3B 2.77(3) . ?
N1B C9B 1.289(3) . ?
N1B C10B 1.470(3) . ?
N2B C16B 1.288(3) . ?
N2B C15B 1.469(2) . ?
O1B C3B 1.377(3) . ?
O1B C2B 1.440(3) . ?
O2B C4B 1.316(3) . ?
O3B C18B 1.315(3) . ?
O4B C19B 1.371(3) . ?
O4B C23B 1.444(3) . ?
C1B C2B 1.508(4) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C8B 1.379(3) . ?
C3B C4B 1.415(3) . ?
C4B C5B 1.413(3) . ?
C5B C6B 1.411(3) . ?
C5B C9B 1.430(3) . ?
C6B C7B 1.364(4) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.399(4) . ?
C7B H7BA 0.9500 . ?
C8B H8BA 0.9500 . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.525(3) . ?
C10B C15B 1.531(2) . ?
C10B H10B 1.0000 . ?
C11B C12B 1.533(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.516(3) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.533(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.518(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15B 1.0000 . ?
C16B C17B 1.442(3) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.401(3) . ?
C17B C22B 1.413(3) . ?
C18B C19B 1.426(3) . ?
C19B C20B 1.381(3) . ?
C20B C21B 1.395(3) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.374(3) . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.508(4) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
N10" O12" 1.05(2) . ?
N10" O10" 1.31(2) . ?
N10" O11B 1.38(3) . ?
N10B O11B 1.180(11) . ?
N10B O10B 1.241(12) . ?
N10B O12B 1.314(8) . ?
N20B O22B 1.219(3) . ?
N20B O20B 1.250(3) . ?
N20B O21B 1.258(3) . ?
O30B C30B 1.417(3) . ?
O30B H3B 0.766(18) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

O3A Cu1A O2A 84.83(7) . . ?
O3A Cu1A N2A 94.55(8) . . ?
O2A Cu1A N2A 168.65(6) . . ?
O3A Cu1A N1A 178.41(7) . . ?
O2A Cu1A N1A 94.66(7) . . ?
N2A Cu1A N1A 86.24(8) . . ?
O3A Cu1A Ca1A 42.40(5) . . ?
O2A Cu1A Ca1A 42.57(5) . . ?
N2A Cu1A Ca1A 134.94(6) . . ?
N1A Cu1A Ca1A 137.17(5) . . ?
O3A Ca1A O2A 65.77(5) . . ?
O3A Ca1A O30A 78.50(6) . . ?
O2A Ca1A O30A 82.06(7) . . ?
O3A Ca1A O11A 74.85(6) . . ?
O2A Ca1A O11A 88.20(6) . . ?
O30A Ca1A O11A 153.32(6) . . ?
O3A Ca1A O21A 142.66(7) . . ?
O2A Ca1A O21A 133.72(7) . . ?
O30A Ca1A O21A 74.77(7) . . ?
O11A Ca1A O21A 127.80(6) . . ?
O3A Ca1A O10' 119.04(14) . . ?
O2A Ca1A O10' 86.46(18) . . ?
O30A Ca1A O10' 152.5(2) . . ?
O11A Ca1A O10' 49.92(18) . . ?
O21A Ca1A O10' 96.04(14) . . ?
O3A Ca1A O20A 131.42(7) . . ?
O2A Ca1A O20A 151.92(7) . . ?
O30A Ca1A O20A 120.20(7) . . ?
O11A Ca1A O20A 78.04(6) . . ?
O21A Ca1A O20A 50.19(6) . . ?
O10' Ca1A O20A 65.92(18) . . ?
O3A Ca1A O4A 62.22(5) . . ?
O2A Ca1A O4A 127.85(6) . . ?
O30A Ca1A O4A 84.35(7) . . ?
O11A Ca1A O4A 82.17(6) . . ?
O21A Ca1A O4A 89.39(7) . . ?
O10' Ca1A O4A 122.0(2) . . ?
O20A Ca1A O4A 74.80(7) . . ?
O3A Ca1A O1A 126.22(6) . . ?
O2A Ca1A O1A 61.14(6) . . ?
O30A Ca1A O1A 86.33(7) . . ?
O11A Ca1A O1A 110.56(6) . . ?
O21A Ca1A O1A 77.68(6) . . ?
O10' Ca1A O1A 66.3(2) . . ?
O20A Ca1A O1A 100.81(7) . . ?
O4A Ca1A O1A 165.69(5) . . ?
O3A Ca1A N20A 146.95(6) . . ?
O2A Ca1A N20A 147.13(6) . . ?
O30A Ca1A N20A 99.23(7) . . ?
O11A Ca1A N20A 102.32(6) . . ?
O21A Ca1A N20A 25.48(6) . . ?
O10' Ca1A N20A 77.46(15) . . ?
O20A Ca1A N20A 25.20(6) . . ?
O4A Ca1A N20A 84.72(6) . . ?
O1A Ca1A N20A 86.08(6) . . ?
O3A Ca1A N10' 99.5(3) . . ?
O2A Ca1A N10' 91.1(4) . . ?
O30A Ca1A N10' 173.1(4) . . ?
O11A Ca1A N10' 25.9(3) . . ?
O21A Ca1A N10' 109.8(3) . . ?
O10' Ca1A N10' 24.6(3) . . ?
O20A Ca1A N10' 66.1(3) . . ?
O4A Ca1A N10' 100.6(3) . . ?
O1A Ca1A N10' 89.6(3) . . ?
N20A Ca1A N10' 86.0(3) . . ?
O3A Ca1A N10A 94.3(2) . . ?
O2A Ca1A N10A 90.5(2) . . ?
O30A Ca1A N10A 171.2(2) . . ?
O11A Ca1A N10A 20.5(2) . . ?
O21A Ca1A N10A 113.9(2) . . ?
O10' Ca1A N10A 29.9(2) . . ?
O20A Ca1A N10A 68.4(2) . . ?
O4A Ca1A N10A 96.8(2) . . ?
O1A Ca1A N10A 94.1(2) . . ?
N20A Ca1A N10A 89.5(2) . . ?
N10' Ca1A N10A 5.5(4) . . ?
O3A Ca1A H3A 63.4(5) . . ?
O2A Ca1A H3A 70.9(6) . . ?
O30A Ca1A H3A 16.3(5) . . ?
O11A Ca1A H3A 138.0(5) . . ?
O21A Ca1A H3A 91.0(5) . . ?
O10' Ca1A H3A 154.1(7) . . ?
O20A Ca1A H3A 134.3(5) . . ?
O4A Ca1A H3A 82.9(7) . . ?
O1A Ca1A H3A 91.2(7) . . ?
N20A Ca1A H3A 115.1(5) . . ?
N10' Ca1A H3A 158.8(6) . . ?
N10A Ca1A H3A 155.1(5) . . ?
C9A N1A C10A 123.35(16) . . ?
C9A N1A Cu1A 126.05(14) . . ?
C10A N1A Cu1A 110.58(11) . . ?
C16A N2A C15A 122.31(17) . . ?
C16A N2A Cu1A 126.08(15) . . ?
C15A N2A Cu1A 111.31(14) . . ?
C3A O1A C2A 117.3(2) . . ?
C3A O1A Ca1A 118.89(13) . . ?
C2A O1A Ca1A 123.36(16) . . ?
C4A O2A Cu1A 126.19(14) . . ?
C4A O2A Ca1A 129.37(14) . . ?
Cu1A O2A Ca1A 104.39(7) . . ?
C18A O3A Cu1A 126.29(14) . . ?
C18A O3A Ca1A 127.15(13) . . ?
Cu1A O3A Ca1A 104.76(7) . . ?
C19A O4A C23A 117.70(19) . . ?
C19A O4A Ca1A 117.73(13) . . ?
C23A O4A Ca1A 123.10(16) . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
O1A C2A C1A 112.1(3) . . ?
O1A C2A H2AA 109.2 . . ?
C1A C2A H2AA 109.2 . . ?
O1A C2A H2AB 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
O1A C3A C8A 126.1(2) . . ?
O1A C3A C4A 112.74(19) . . ?
C8A C3A C4A 121.1(2) . . ?
O2A C4A C5A 124.6(2) . . ?
O2A C4A C3A 117.0(2) . . ?
C5A C4A C3A 118.43(19) . . ?
C4A C5A C6A 119.2(2) . . ?
C4A C5A C9A 123.53(19) . . ?
C6A C5A C9A 117.27(19) . . ?
C7A C6A C5A 120.9(2) . . ?
C7A C6A H6AA 119.5 . . ?
C5A C6A H6AA 119.5 . . ?
C6A C7A C8A 120.6(2) . . ?
C6A C7A H7AA 119.7 . . ?
C8A C7A H7AA 119.7 . . ?
C3A C8A C7A 119.7(2) . . ?
C3A C8A H8AA 120.1 . . ?
C7A C8A H8AA 120.1 . . ?
N1A C9A C5A 124.83(18) . . ?
N1A C9A H9AA 117.6 . . ?
C5A C9A H9AA 117.6 . . ?
N1A C10A C11A 116.03(15) . . ?
N1A C10A C15A 107.10(13) . . ?
C11A C10A C15A 110.93(14) . . ?
N1A C10A H10A 107.5 . . ?
C11A C10A H10A 107.5 . . ?
C15A C10A H10A 107.5 . . ?
C10A C11A C12A 110.19(17) . . ?
C10A C11A H11A 109.6 . . ?
C12A C11A H11A 109.6 . . ?
C10A C11A H11B 109.6 . . ?
C12A C11A H11B 109.6 . . ?
H11A C11A H11B 108.1 . . ?
C13A C12A C11A 112.14(17) . . ?
C13A C12A H12A 109.2 . . ?
C11A C12A H12A 109.2 . . ?
C13A C12A H12B 109.2 . . ?
C11A C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
C12A C13A C14A 111.93(17) . . ?
C12A C13A H13A 109.2 . . ?
C14A C13A H13A 109.2 . . ?
C12A C13A H13B 109.2 . . ?
C14A C13A H13B 109.2 . . ?
H13A C13A H13B 107.9 . . ?
C15A C14A C13A 109.83(19) . . ?
C15A C14A H14A 109.7 . . ?
C13A C14A H14A 109.7 . . ?
C15A C14A H14B 109.7 . . ?
C13A C14A H14B 109.7 . . ?
H14A C14A H14B 108.2 . . ?
N2A C15A C14A 116.91(16) . . ?
N2A C15A C10A 107.66(14) . . ?
C14A C15A C10A 111.17(16) . . ?
N2A C15A H15A 106.9 . . ?
C14A C15A H15A 106.9 . . ?
C10A C15A H15A 106.9 . . ?
N2A C16A C17A 124.92(19) . . ?
N2A C16A H16A 117.5 . . ?
C17A C16A H16A 117.5 . . ?
C18A C17A C22A 120.5(2) . . ?
C18A C17A C16A 122.7(2) . . ?
C22A C17A C16A 116.6(2) . . ?
O3A C18A C17A 125.4(2) . . ?
O3A C18A C19A 116.7(2) . . ?
C17A C18A C19A 117.89(19) . . ?
C20A C19A O4A 125.1(2) . . ?
C20A C19A C18A 121.3(2) . . ?
O4A C19A C18A 113.58(19) . . ?
C19A C20A C21A 120.1(2) . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A H20A 119.9 . . ?
C22A C21A C20A 120.2(2) . . ?
C22A C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C21A C22A C17A 120.0(2) . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
O4A C23A C24A 111.3(3) . . ?
O4A C23A H23A 109.4 . . ?
C24A C23A H23A 109.4 . . ?
O4A C23A H23B 109.4 . . ?
C24A C23A H23B 109.4 . . ?
H23A C23A H23B 108.0 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O12' N10' O10' 126.7(16) . . ?
O12' N10' O11A 121.1(10) . . ?
O10' N10' O11A 112.0(15) . . ?
O12' N10' Ca1A 168.3(13) . . ?
O10' N10' Ca1A 59.5(8) . . ?
O11A N10' Ca1A 54.5(7) . . ?
O11A N10A O12A 119.1(7) . . ?
O11A N10A O10A 121.8(9) . . ?
O12A N10A O10A 119.1(11) . . ?
O12A N10A Ca1A 161.0(8) . . ?
O10A N10A Ca1A 77.6(6) . . ?
N10' O10' Ca1A 95.9(10) . . ?
N10A O11A Ca1A 114.8(5) . . ?
N10' O11A Ca1A 99.5(6) . . ?
O22A N20A O20A 122.6(2) . . ?
O22A N20A O21A 120.7(2) . . ?
O20A N20A O21A 116.7(2) . . ?
O22A N20A Ca1A 166.04(18) . . ?
O20A N20A Ca1A 61.94(13) . . ?
O21A N20A Ca1A 56.39(11) . . ?
N20A O20A Ca1A 92.86(14) . . ?
N20A O21A Ca1A 98.13(14) . . ?
C30A O30A Ca1A 124.75(19) . . ?
C30A O30A H3A 110(2) . . ?
Ca1A O30A H3A 109(2) . . ?
O30A C30A H30A 109.5 . . ?
O30A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
O30A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O2B Cu1B O3B 84.92(7) . . ?
O2B Cu1B N2B 173.16(7) . . ?
O3B Cu1B N2B 94.62(7) . . ?
O2B Cu1B N1B 94.49(8) . . ?
O3B Cu1B N1B 178.82(7) . . ?
N2B Cu1B N1B 85.84(8) . . ?
O2B Cu1B Ca1B 42.78(5) . . ?
O3B Cu1B Ca1B 42.30(5) . . ?
N2B Cu1B Ca1B 135.85(5) . . ?
N1B Cu1B Ca1B 137.02(6) . . ?
O3B Ca1B O2B 65.76(5) . . ?
O3B Ca1B O30B 83.88(6) . . ?
O2B Ca1B O30B 78.93(6) . . ?
O3B Ca1B O11B 85.79(6) . . ?
O2B Ca1B O11B 75.35(6) . . ?
O30B Ca1B O11B 154.28(6) . . ?
O3B Ca1B O21B 134.86(6) . . ?
O2B Ca1B O21B 142.97(7) . . ?
O30B Ca1B O21B 74.76(7) . . ?
O11B Ca1B O21B 127.65(6) . . ?
O3B Ca1B O20B 149.39(7) . . ?
O2B Ca1B O20B 132.23(7) . . ?
O30B Ca1B O20B 120.79(7) . . ?
O11B Ca1B O20B 77.91(6) . . ?
O21B Ca1B O20B 50.19(6) . . ?
O3B Ca1B O1B 127.36(6) . . ?
O2B Ca1B O1B 61.65(5) . . ?
O30B Ca1B O1B 84.28(6) . . ?
O11B Ca1B O1B 83.42(6) . . ?
O21B Ca1B O1B 89.95(7) . . ?
O20B Ca1B O1B 76.62(7) . . ?
O3B Ca1B O4B 61.52(6) . . ?
O2B Ca1B O4B 126.37(5) . . ?
O30B Ca1B O4B 86.36(7) . . ?
O11B Ca1B O4B 109.12(6) . . ?
O21B Ca1B O4B 77.61(6) . . ?
O20B Ca1B O4B 99.54(7) . . ?
O1B Ca1B O4B 166.05(5) . . ?
O3B Ca1B O10" 85.2(2) . . ?
O2B Ca1B O10" 118.0(2) . . ?
O30B Ca1B O10" 153.4(3) . . ?
O11B Ca1B O10" 47.7(3) . . ?
O21B Ca1B O10" 96.53(18) . . ?
O20B Ca1B O10" 64.7(2) . . ?
O1B Ca1B O10" 121.3(3) . . ?
O4B Ca1B O10" 67.2(3) . . ?
O3B Ca1B N20B 146.27(6) . . ?
O2B Ca1B N20B 147.95(6) . . ?
O30B Ca1B N20B 99.35(7) . . ?
O11B Ca1B N20B 102.30(6) . . ?
O21B Ca1B N20B 25.35(6) . . ?
O20B Ca1B N20B 25.37(6) . . ?
O1B Ca1B N20B 86.30(6) . . ?
O4B Ca1B N20B 85.05(6) . . ?
O10" Ca1B N20B 77.13(17) . . ?
O3B Ca1B N10B 88.01(14) . . ?
O2B Ca1B N10B 94.7(2) . . ?
O30B Ca1B N10B 171.24(16) . . ?
O11B Ca1B N10B 20.4(2) . . ?
O21B Ca1B N10B 113.55(19) . . ?
O20B Ca1B N10B 67.96(16) . . ?
O1B Ca1B N10B 98.13(17) . . ?
O4B Ca1B N10B 92.68(18) . . ?
O10" Ca1B N10B 27.6(3) . . ?
N20B Ca1B N10B 89.23(18) . . ?
O3B Ca1B Cu1B 32.92(4) . . ?
O2B Ca1B Cu1B 32.96(4) . . ?
O30B Ca1B Cu1B 81.84(5) . . ?
O11B Ca1B Cu1B 76.74(5) . . ?
O21B Ca1B Cu1B 155.59(4) . . ?
O20B Ca1B Cu1B 153.96(5) . . ?
O1B Ca1B Cu1B 94.60(4) . . ?
O4B Ca1B Cu1B 94.27(4) . . ?
O10" Ca1B Cu1B 101.46(16) . . ?
N20B Ca1B Cu1B 178.58(4) . . ?
N10B Ca1B Cu1B 89.56(17) . . ?
O3B Ca1B H3B 78.4(7) . . ?
O2B Ca1B H3B 64.3(5) . . ?
O30B Ca1B H3B 14.6(5) . . ?
O11B Ca1B H3B 139.6(5) . . ?
O21B Ca1B H3B 87.9(5) . . ?
O20B Ca1B H3B 129.9(6) . . ?
O1B Ca1B H3B 77.5(7) . . ?
O4B Ca1B H3B 95.5(6) . . ?
O10" Ca1B H3B 160.5(8) . . ?
N20B Ca1B H3B 111.5(5) . . ?
N10B Ca1B H3B 158.3(5) . . ?
Cu1B Ca1B H3B 69.8(5) . . ?
C9B N1B C10B 124.18(18) . . ?
C9B N1B Cu1B 125.34(16) . . ?
C10B N1B Cu1B 110.48(14) . . ?
C16B N2B C15B 122.62(16) . . ?
C16B N2B Cu1B 125.54(13) . . ?
C15B N2B Cu1B 111.71(12) . . ?
C3B O1B C2B 117.63(19) . . ?
C3B O1B Ca1B 118.09(13) . . ?
C2B O1B Ca1B 122.87(15) . . ?
C4B O2B Cu1B 126.01(14) . . ?
C4B O2B Ca1B 127.99(14) . . ?
Cu1B O2B Ca1B 104.25(7) . . ?
C18B O3B Cu1B 125.54(14) . . ?
C18B O3B Ca1B 129.67(13) . . ?
Cu1B O3B Ca1B 104.78(7) . . ?
C19B O4B C23B 117.56(19) . . ?
C19B O4B Ca1B 118.03(12) . . ?
C23B O4B Ca1B 123.57(15) . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
O1B C2B C1B 111.4(2) . . ?
O1B C2B H2BA 109.4 . . ?
C1B C2B H2BA 109.4 . . ?
O1B C2B H2BB 109.4 . . ?
C1B C2B H2BB 109.4 . . ?
H2BA C2B H2BB 108.0 . . ?
O1B C3B C8B 125.8(2) . . ?
O1B C3B C4B 113.67(19) . . ?
C8B C3B C4B 120.5(2) . . ?
O2B C4B C5B 124.6(2) . . ?
O2B C4B C3B 116.6(2) . . ?
C5B C4B C3B 118.8(2) . . ?
C6B C5B C4B 118.9(2) . . ?
C6B C5B C9B 117.5(2) . . ?
C4B C5B C9B 123.5(2) . . ?
C7B C6B C5B 121.5(2) . . ?
C7B C6B H6BA 119.2 . . ?
C5B C6B H6BA 119.2 . . ?
C6B C7B C8B 119.7(2) . . ?
C6B C7B H7BA 120.1 . . ?
C8B C7B H7BA 120.1 . . ?
C3B C8B C7B 120.6(2) . . ?
C3B C8B H8BA 119.7 . . ?
C7B C8B H8BA 119.7 . . ?
N1B C9B C5B 125.2(2) . . ?
N1B C9B H9BA 117.4 . . ?
C5B C9B H9BA 117.4 . . ?
N1B C10B C11B 116.09(17) . . ?
N1B C10B C15B 107.07(14) . . ?
C11B C10B C15B 111.09(15) . . ?
N1B C10B H10B 107.4 . . ?
C11B C10B H10B 107.4 . . ?
C15B C10B H10B 107.4 . . ?
C10B C11B C12B 110.2(2) . . ?
C10B C11B H11C 109.6 . . ?
C12B C11B H11C 109.6 . . ?
C10B C11B H11D 109.6 . . ?
C12B C11B H11D 109.6 . . ?
H11C C11B H11D 108.1 . . ?
C13B C12B C11B 111.59(17) . . ?
C13B C12B H12C 109.3 . . ?
C11B C12B H12C 109.3 . . ?
C13B C12B H12D 109.3 . . ?
C11B C12B H12D 109.3 . . ?
H12C C12B H12D 108.0 . . ?
C12B C13B C14B 112.22(17) . . ?
C12B C13B H13C 109.2 . . ?
C14B C13B H13C 109.2 . . ?
C12B C13B H13D 109.2 . . ?
C14B C13B H13D 109.2 . . ?
H13C C13B H13D 107.9 . . ?
C15B C14B C13B 109.52(19) . . ?
C15B C14B H14C 109.8 . . ?
C13B C14B H14C 109.8 . . ?
C15B C14B H14D 109.8 . . ?
C13B C14B H14D 109.8 . . ?
H14C C14B H14D 108.2 . . ?
N2B C15B C14B 117.11(16) . . ?
N2B C15B C10B 106.75(14) . . ?
C14B C15B C10B 111.85(15) . . ?
N2B C15B H15B 106.9 . . ?
C14B C15B H15B 106.9 . . ?
C10B C15B H15B 106.9 . . ?
N2B C16B C17B 124.82(18) . . ?
N2B C16B H16B 117.6 . . ?
C17B C16B H16B 117.6 . . ?
C18B C17B C22B 119.8(2) . . ?
C18B C17B C16B 123.36(19) . . ?
C22B C17B C16B 116.66(18) . . ?
O3B C18B C17B 125.14(19) . . ?
O3B C18B C19B 116.31(19) . . ?
C17B C18B C19B 118.54(19) . . ?
O4B C19B C20B 125.6(2) . . ?
O4B C19B C18B 113.62(18) . . ?
C20B C19B C18B 120.8(2) . . ?
C19B C20B C21B 119.7(2) . . ?
C19B C20B H20B 120.2 . . ?
C21B C20B H20B 120.2 . . ?
C22B C21B C20B 121.0(2) . . ?
C22B C21B H21B 119.5 . . ?
C20B C21B H21B 119.5 . . ?
C21B C22B C17B 120.2(2) . . ?
C21B C22B H22B 119.9 . . ?
C17B C22B H22B 119.9 . . ?
O4B C23B C24B 111.3(2) . . ?
O4B C23B H23C 109.4 . . ?
C24B C23B H23C 109.4 . . ?
O4B C23B H23D 109.4 . . ?
C24B C23B H23D 109.4 . . ?
H23C C23B H23D 108.0 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O12" N10" O10" 130(2) . . ?
O12" N10" O11B 130(2) . . ?
O10" N10" O11B 100.6(17) . . ?
O11B N10B O10B 129.9(8) . . ?
O11B N10B O12B 115.1(7) . . ?
O10B N10B O12B 115.0(9) . . ?
O11B N10B Ca1B 45.6(2) . . ?
O10B N10B Ca1B 85.1(7) . . ?
O12B N10B Ca1B 158.6(6) . . ?
N10" O10" Ca1B 99.9(13) . . ?
N10B O11B Ca1B 114.0(3) . . ?
N10" O11B Ca1B 110.1(9) . . ?
O22B N20B O20B 122.3(2) . . ?
O22B N20B O21B 121.7(2) . . ?
O20B N20B O21B 116.0(2) . . ?
O22B N20B Ca1B 167.09(19) . . ?
O20B N20B Ca1B 60.88(13) . . ?
O21B N20B Ca1B 56.97(12) . . ?
N20B O20B Ca1B 93.75(15) . . ?
N20B O21B Ca1B 97.68(13) . . ?
C30B O30B Ca1B 126.37(17) . . ?
C30B O30B H3B 117(2) . . ?
Ca1B O30B H3B 114(2) . . ?
O30B C30B H30D 109.5 . . ?
O30B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
O30B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.055

# Attachment 'GQ76.CIF'

data_p1
_database_code_depnum_ccdc_archive 'CCDC 753179'
#TrackingRef 'GQ76.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H32 Cl Cu N2 Na O9, C H4 O'
_chemical_formula_sum            'C26 H36 Cl Cu N2 Na O10'
_chemical_formula_weight         658.56
_chemical_absolute_configuration ad

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1
_symmetry_space_group_name_Hall  P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.2295(16)
_cell_length_b                   12.197(2)
_cell_length_c                   14.914(3)
_cell_angle_alpha                95.73(3)
_cell_angle_beta                 103.29(3)
_cell_angle_gamma                91.14(3)
_cell_volume                     1448.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             686
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6084
_exptl_absorpt_correction_T_max  0.8744
_exptl_absorpt_process_details   '(Blessing 1951)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33078
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         29.00
_reflns_number_total             14035
_reflns_number_gt                13618
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Stoe IPDS'
_computing_cell_refinement       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0506P)^2^+0.3931P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(5)
_refine_ls_number_reflns         14035
_refine_ls_number_parameters     755
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0792
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.76387(2) 1.194356(15) 1.469461(12) 0.01771(5) Uani 1 1 d . . .
Na1A Na 0.71069(11) 1.11893(8) 1.24698(6) 0.02281(18) Uani 1 1 d . . .
N1A N 0.6536(2) 1.16549(15) 1.56602(12) 0.0191(3) Uani 1 1 d . . .
N2A N 0.9141(2) 1.29111(14) 1.56483(12) 0.0189(3) Uani 1 1 d . . .
O1A O 0.4111(2) 1.02456(15) 1.22096(11) 0.0239(3) Uani 1 1 d . . .
O2A O 0.6049(2) 1.11279(15) 1.37403(12) 0.0231(3) Uani 1 1 d . . .
O3A O 0.8843(2) 1.21718(16) 1.37782(12) 0.0237(3) Uani 1 1 d . . .
O4A O 1.0153(2) 1.20889(15) 1.23550(12) 0.0232(3) Uani 1 1 d . . .
C1A C 0.3759(3) 1.0123(2) 1.05789(17) 0.0308(5) Uani 1 1 d . . .
H1A1 H 0.3598 1.0917 1.0579 0.046 Uiso 1 1 calc R . .
H1A2 H 0.3151 0.9739 0.9984 0.046 Uiso 1 1 calc R . .
H1A3 H 0.4953 0.9986 1.0671 0.046 Uiso 1 1 calc R . .
C2A C 0.3105(3) 0.9702(2) 1.13511(17) 0.0246(4) Uani 1 1 d . . .
H2AA H 0.1917 0.9875 1.1287 0.029 Uiso 1 1 calc R . .
H2AB H 0.3198 0.8892 1.1335 0.029 Uiso 1 1 calc R . .
C3A C 0.3554(3) 1.01354(18) 1.29938(16) 0.0188(4) Uani 1 1 d . . .
C4A C 0.4655(3) 1.06562(18) 1.38206(16) 0.0175(4) Uani 1 1 d . . .
C5A C 0.4153(3) 1.06211(19) 1.46629(16) 0.0203(4) Uani 1 1 d . . .
C6A C 0.2622(3) 1.0072(2) 1.46652(18) 0.0269(5) Uani 1 1 d . . .
H6AA H 0.2294 1.0045 1.5233 0.032 Uiso 1 1 calc R . .
C7A C 0.1612(3) 0.9581(2) 1.38646(19) 0.0296(5) Uani 1 1 d . . .
H7AA H 0.0586 0.9221 1.3879 0.035 Uiso 1 1 calc R . .
C8A C 0.2080(3) 0.96047(19) 1.30199(17) 0.0235(4) Uani 1 1 d . . .
H8AA H 0.1377 0.9253 1.2465 0.028 Uiso 1 1 calc R . .
C9A C 0.5138(3) 1.11082(18) 1.55342(15) 0.0208(4) Uani 1 1 d . . .
H9AA H 0.4721 1.1020 1.6067 0.025 Uiso 1 1 calc R . .
C10A C 0.7533(2) 1.20883(15) 1.65863(11) 0.0190(3) Uani 1 1 d . . .
H10A H 0.8405 1.1547 1.6786 0.023 Uiso 1 1 calc R . .
C11A C 0.6582(3) 1.22772(19) 1.73423(16) 0.0255(4) Uani 1 1 d . . .
H11A H 0.6052 1.1571 1.7428 0.031 Uiso 1 1 calc R . .
H11B H 0.5688 1.2798 1.7160 0.031 Uiso 1 1 calc R . .
C12A C 0.7770(3) 1.27467(18) 1.82501(12) 0.0274(4) Uani 1 1 d . . .
H12A H 0.7126 1.2909 1.8729 0.033 Uiso 1 1 calc R . .
H12B H 0.8589 1.2190 1.8465 0.033 Uiso 1 1 calc R . .
C13A C 0.8697(3) 1.37935(17) 1.81341(13) 0.0261(4) Uani 1 1 d . . .
H13A H 0.9493 1.4054 1.8726 0.031 Uiso 1 1 calc R . .
H13B H 0.7886 1.4375 1.7983 0.031 Uiso 1 1 calc R . .
C14A C 0.9654(3) 1.36072(19) 1.73658(16) 0.0224(4) Uani 1 1 d . . .
H14A H 1.0188 1.4312 1.7282 0.027 Uiso 1 1 calc R . .
H14B H 1.0541 1.3079 1.7539 0.027 Uiso 1 1 calc R . .
C15A C 0.8430(2) 1.31514(14) 1.64651(11) 0.0189(3) Uani 1 1 d . . .
H15A H 0.7564 1.3710 1.6312 0.023 Uiso 1 1 calc R . .
C16A C 1.0568(3) 1.32900(18) 1.55991(15) 0.0217(4) Uani 1 1 d . . .
H16A H 1.1225 1.3708 1.6136 0.026 Uiso 1 1 calc R . .
C17A C 1.1269(3) 1.3137(2) 1.47949(17) 0.0210(4) Uani 1 1 d . . .
C18A C 1.0359(3) 1.26099(19) 1.39345(16) 0.0189(4) Uani 1 1 d . . .
C19A C 1.1151(3) 1.25707(19) 1.31729(15) 0.0192(4) Uani 1 1 d . . .
C20A C 1.2763(3) 1.29713(19) 1.32871(17) 0.0227(4) Uani 1 1 d . . .
H20A H 1.3277 1.2913 1.2777 0.027 Uiso 1 1 calc R . .
C21A C 1.3657(3) 1.3468(2) 1.41572(18) 0.0249(4) Uani 1 1 d . . .
H21A H 1.4777 1.3738 1.4235 0.030 Uiso 1 1 calc R . .
C22A C 1.2916(3) 1.3561(2) 1.48911(18) 0.0246(5) Uani 1 1 d . . .
H22A H 1.3516 1.3916 1.5473 0.030 Uiso 1 1 calc R . .
C23A C 1.0774(3) 1.2173(2) 1.15406(16) 0.0267(5) Uani 1 1 d . . .
H23A H 1.1841 1.1796 1.1592 0.032 Uiso 1 1 calc R . .
H23B H 1.0975 1.2957 1.1462 0.032 Uiso 1 1 calc R . .
C24A C 0.9476(4) 1.1636(3) 1.0730(2) 0.0417(7) Uani 1 1 d . . .
H24A H 0.9143 1.0905 1.0864 0.063 Uiso 1 1 calc R . .
H24B H 0.9939 1.1559 1.0178 0.063 Uiso 1 1 calc R . .
H24C H 0.8498 1.2092 1.0617 0.063 Uiso 1 1 calc R . .
Cl1A Cl 0.77736(6) 0.83349(4) 1.17301(4) 0.02327(10) Uani 1 1 d . . .
O10A O 0.7849(3) 0.95144(16) 1.18162(19) 0.0453(5) Uani 1 1 d . . .
O11A O 0.8096(3) 0.7942(2) 1.26193(15) 0.0471(6) Uani 1 1 d . . .
O12A O 0.9011(2) 0.79530(18) 1.12543(15) 0.0391(5) Uani 1 1 d . . .
O13A O 0.6127(2) 0.79440(16) 1.11978(14) 0.0329(4) Uani 1 1 d . . .
O20A O 0.5988(3) 1.27461(17) 1.17901(15) 0.0362(4) Uani 1 1 d D . .
H2A H 0.572(4) 1.275(3) 1.1226(13) 0.043 Uiso 1 1 d D . .
C30A C 0.6947(4) 1.3735(2) 1.2134(3) 0.0469(8) Uani 1 1 d . . .
H30A H 0.7647 1.3659 1.2750 0.070 Uiso 1 1 calc R . .
H30B H 0.6200 1.4344 1.2176 0.070 Uiso 1 1 calc R . .
H30C H 0.7661 1.3888 1.1713 0.070 Uiso 1 1 calc R . .
Cu1B Cu 0.28887(2) 0.719239(15) 0.502942(13) 0.01788(6) Uani 1 1 d . . .
Na1B Na 0.34488(12) 0.79392(8) 0.72617(7) 0.02304(18) Uani 1 1 d . . .
N1B N 0.4223(2) 0.71989(15) 0.41294(12) 0.0191(3) Uani 1 1 d . . .
N2B N 0.1161(2) 0.64987(14) 0.40114(12) 0.0184(3) Uani 1 1 d . . .
O1B O 0.6450(2) 0.88670(15) 0.75258(12) 0.0231(3) Uani 1 1 d . . .
O2B O 0.4528(2) 0.79650(15) 0.59929(12) 0.0227(3) Uani 1 1 d . . .
O3B O 0.1679(2) 0.69910(15) 0.59434(12) 0.0227(3) Uani 1 1 d . . .
O4B O 0.0487(2) 0.69756(15) 0.74023(12) 0.0240(3) Uani 1 1 d . . .
C1B C 0.6787(4) 0.8995(2) 0.91478(18) 0.0331(5) Uani 1 1 d . . .
H1B1 H 0.5616 0.9187 0.9075 0.050 Uiso 1 1 calc R . .
H1B2 H 0.7447 0.9343 0.9744 0.050 Uiso 1 1 calc R . .
H1B3 H 0.6862 0.8192 0.9127 0.050 Uiso 1 1 calc R . .
C2B C 0.7448(3) 0.9394(2) 0.83800(17) 0.0255(5) Uani 1 1 d . . .
H2BA H 0.7382 1.0205 0.8395 0.031 Uiso 1 1 calc R . .
H2BB H 0.8632 0.9205 0.8446 0.031 Uiso 1 1 calc R . .
C3B C 0.7021(3) 0.89341(18) 0.67321(16) 0.0197(4) Uani 1 1 d . . .
C4B C 0.5940(3) 0.84123(19) 0.59168(17) 0.0194(4) Uani 1 1 d . . .
C5B C 0.6477(3) 0.83931(18) 0.50843(16) 0.0194(4) Uani 1 1 d . . .
C6B C 0.8013(3) 0.8921(2) 0.50769(19) 0.0257(5) Uani 1 1 d . . .
H6BA H 0.8353 0.8921 0.4510 0.031 Uiso 1 1 calc R . .
C7B C 0.9021(3) 0.9432(2) 0.58749(19) 0.0292(5) Uani 1 1 d . . .
H7BA H 1.0048 0.9790 0.5859 0.035 Uiso 1 1 calc R . .
C8B C 0.8534(3) 0.94279(19) 0.67189(18) 0.0234(4) Uani 1 1 d . . .
H8BA H 0.9245 0.9764 0.7277 0.028 Uiso 1 1 calc R . .
C9B C 0.5596(3) 0.77688(18) 0.42320(15) 0.0210(4) Uani 1 1 d . . .
H9BA H 0.6065 0.7780 0.3708 0.025 Uiso 1 1 calc R . .
C10B C 0.3502(2) 0.64354(15) 0.33033(11) 0.0195(3) Uani 1 1 d . . .
H10B H 0.3751 0.5672 0.3470 0.023 Uiso 1 1 calc R . .
C11B C 0.4150(3) 0.65723(19) 0.24450(15) 0.0247(4) Uani 1 1 d . . .
H11C H 0.5373 0.6484 0.2581 0.030 Uiso 1 1 calc R . .
H11D H 0.3926 0.7320 0.2255 0.030 Uiso 1 1 calc R . .
C12B C 0.3274(3) 0.57016(19) 0.16613(14) 0.0300(4) Uani 1 1 d . . .
H12C H 0.3653 0.5813 0.1092 0.036 Uiso 1 1 calc R . .
H12D H 0.3592 0.4959 0.1833 0.036 Uiso 1 1 calc R . .
C13B C 0.1380(3) 0.57625(19) 0.14649(13) 0.0281(4) Uani 1 1 d . . .
H13C H 0.0862 0.5158 0.0985 0.034 Uiso 1 1 calc R . .
H13D H 0.1053 0.6471 0.1219 0.034 Uiso 1 1 calc R . .
C14B C 0.0720(3) 0.56713(19) 0.23358(16) 0.0237(4) Uani 1 1 d . . .
H14C H -0.0497 0.5782 0.2195 0.028 Uiso 1 1 calc R . .
H14D H 0.0906 0.4925 0.2535 0.028 Uiso 1 1 calc R . .
C15B C 0.1603(2) 0.65274(15) 0.31107(11) 0.0188(3) Uani 1 1 d . . .
H15B H 0.1338 0.7271 0.2902 0.023 Uiso 1 1 calc R . .
C16B C -0.0230(3) 0.60713(18) 0.40854(16) 0.0204(4) Uani 1 1 d . . .
H16B H -0.0958 0.5731 0.3534 0.024 Uiso 1 1 calc R . .
C17B C -0.0789(3) 0.60620(19) 0.49371(17) 0.0200(4) Uani 1 1 d . . .
C18B C 0.0185(3) 0.65371(18) 0.58043(16) 0.0192(4) Uani 1 1 d . . .
C19B C -0.0540(3) 0.65282(18) 0.65864(16) 0.0195(4) Uani 1 1 d . . .
C20B C -0.2154(3) 0.61109(19) 0.64886(17) 0.0227(4) Uani 1 1 d . . .
H20B H -0.2632 0.6142 0.7012 0.027 Uiso 1 1 calc R . .
C21B C -0.3084(3) 0.56435(19) 0.56254(18) 0.0241(4) Uani 1 1 d . . .
H21B H -0.4186 0.5349 0.5566 0.029 Uiso 1 1 calc R . .
C22B C -0.2414(3) 0.56094(19) 0.48663(17) 0.0230(4) Uani 1 1 d . . .
H22B H -0.3047 0.5278 0.4284 0.028 Uiso 1 1 calc R . .
C23B C -0.0127(3) 0.6930(2) 0.82213(18) 0.0291(5) Uani 1 1 d . . .
H23C H -0.0370 0.6154 0.8307 0.035 Uiso 1 1 calc R . .
H23D H -0.1173 0.7333 0.8168 0.035 Uiso 1 1 calc R . .
C24B C 0.1192(4) 0.7453(3) 0.9035(2) 0.0412(6) Uani 1 1 d . . .
H24D H 0.2234 0.7068 0.9067 0.062 Uiso 1 1 calc R . .
H24E H 0.0816 0.7400 0.9608 0.062 Uiso 1 1 calc R . .
H24F H 0.1382 0.8231 0.8959 0.062 Uiso 1 1 calc R . .
Cl1B Cl 0.26967(6) 1.07590(5) 0.80159(4) 0.02457(10) Uani 1 1 d . . .
O10B O 0.2630(3) 0.95736(17) 0.7940(2) 0.0482(6) Uani 1 1 d . . .
O11B O 0.2469(4) 1.1143(3) 0.71216(17) 0.0595(7) Uani 1 1 d . . .
O12B O 0.1403(2) 1.11409(19) 0.84434(16) 0.0406(5) Uani 1 1 d . . .
O13B O 0.4298(2) 1.11568(17) 0.85869(14) 0.0321(4) Uani 1 1 d . . .
O20B O 0.4688(3) 0.64221(16) 0.79380(14) 0.0340(4) Uani 1 1 d D . .
H2B H 0.513(4) 0.643(3) 0.8474(13) 0.041 Uiso 1 1 d D . .
C30B C 0.3958(4) 0.5390(2) 0.7553(2) 0.0419(6) Uani 1 1 d . . .
H30D H 0.2937 0.5265 0.7768 0.063 Uiso 1 1 calc R . .
H30E H 0.4743 0.4817 0.7745 0.063 Uiso 1 1 calc R . .
H30F H 0.3680 0.5362 0.6876 0.063 Uiso 1 1 calc R . .
O40 O 0.4619(4) 1.2927(2) 0.99642(16) 0.0533(6) Uani 1 1 d . . .
H40 H 0.4639 1.2391 0.9568 0.080 Uiso 1 1 calc R . .
C40 C 0.3169(5) 1.3510(3) 0.9676(3) 0.0566(9) Uani 1 1 d . . .
H40A H 0.3480 1.4250 0.9553 0.085 Uiso 1 1 calc R . .
H40B H 0.2547 1.3569 1.0165 0.085 Uiso 1 1 calc R . .
H40C H 0.2467 1.3117 0.9110 0.085 Uiso 1 1 calc R . .
O50 O 0.5618(3) 0.62152(19) 0.97790(15) 0.0408(4) Uani 1 1 d . . .
H50 H 0.5787 0.6808 1.0132 0.061 Uiso 1 1 calc R . .
C50 C 0.6999(5) 0.5554(3) 1.0003(3) 0.0530(8) Uani 1 1 d . . .
H50A H 0.7983 0.5919 0.9878 0.080 Uiso 1 1 calc R . .
H50B H 0.6764 0.4838 0.9627 0.080 Uiso 1 1 calc R . .
H50C H 0.7216 0.5443 1.0661 0.080 Uiso 1 1 calc R . .

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
Cu1A 0.01542(10) 0.02224(12) 0.01497(11) 0.00132(8) 0.00316(8) -0.00359(9)
Na1A 0.0255(4) 0.0246(4) 0.0184(4) 0.0003(3) 0.0060(3) -0.0007(4)
N1A 0.0208(7) 0.0205(8) 0.0165(7) 0.0026(6) 0.0055(6) -0.0020(6)
N2A 0.0219(7) 0.0187(8) 0.0159(7) 0.0017(6) 0.0039(6) 0.0001(6)
O1A 0.0208(7) 0.0327(9) 0.0153(7) -0.0018(6) 0.0007(6) -0.0056(6)
O2A 0.0165(7) 0.0336(9) 0.0180(8) 0.0014(6) 0.0033(6) -0.0090(6)
O3A 0.0182(7) 0.0333(9) 0.0188(8) -0.0001(6) 0.0048(6) -0.0071(6)
O4A 0.0212(7) 0.0298(8) 0.0193(7) 0.0018(6) 0.0066(6) -0.0016(6)
C1A 0.0321(12) 0.0372(13) 0.0210(11) 0.0000(9) 0.0037(9) 0.0004(10)
C2A 0.0265(11) 0.0231(11) 0.0206(10) -0.0002(8) -0.0002(9) -0.0032(9)
C3A 0.0176(9) 0.0192(9) 0.0197(10) 0.0025(7) 0.0044(7) -0.0015(8)
C4A 0.0139(8) 0.0181(9) 0.0200(10) 0.0017(7) 0.0033(7) -0.0023(7)
C5A 0.0171(9) 0.0221(10) 0.0229(10) 0.0023(8) 0.0073(8) -0.0027(7)
C6A 0.0239(10) 0.0297(11) 0.0289(11) 0.0001(9) 0.0121(9) -0.0081(9)
C7A 0.0215(10) 0.0351(12) 0.0339(13) 0.0002(9) 0.0125(9) -0.0102(9)
C8A 0.0195(9) 0.0237(10) 0.0259(10) -0.0005(8) 0.0043(8) -0.0045(8)
C9A 0.0221(9) 0.0218(9) 0.0202(8) 0.0030(7) 0.0084(7) -0.0008(7)
C10A 0.0223(7) 0.0187(8) 0.0151(7) 0.0008(6) 0.0030(6) -0.0024(6)
C11A 0.0290(10) 0.0274(10) 0.0208(9) 0.0019(7) 0.0081(7) -0.0044(8)
C12A 0.0367(10) 0.0290(10) 0.0166(7) -0.0001(7) 0.0077(7) -0.0042(8)
C13A 0.0310(9) 0.0258(9) 0.0213(8) -0.0014(7) 0.0073(7) -0.0009(8)
C14A 0.0237(9) 0.0218(9) 0.0196(9) -0.0032(7) 0.0035(7) -0.0031(7)
C15A 0.0212(7) 0.0173(8) 0.0183(7) 0.0012(6) 0.0047(6) 0.0001(6)
C16A 0.0224(9) 0.0211(9) 0.0195(8) -0.0017(7) 0.0029(7) -0.0056(7)
C17A 0.0168(9) 0.0233(10) 0.0219(10) 0.0000(8) 0.0041(8) -0.0045(8)
C18A 0.0143(8) 0.0218(10) 0.0211(10) 0.0035(8) 0.0052(7) -0.0032(7)
C19A 0.0196(9) 0.0207(9) 0.0175(9) 0.0010(7) 0.0050(7) 0.0003(8)
C20A 0.0192(9) 0.0223(10) 0.0292(11) 0.0048(8) 0.0101(8) -0.0004(8)
C21A 0.0176(9) 0.0238(11) 0.0320(12) 0.0007(8) 0.0049(8) -0.0063(8)
C22A 0.0201(10) 0.0260(11) 0.0266(11) -0.0003(9) 0.0053(8) -0.0075(8)
C23A 0.0313(11) 0.0303(12) 0.0196(10) -0.0010(8) 0.0099(9) -0.0004(9)
C24A 0.0396(14) 0.0620(19) 0.0231(12) -0.0015(12) 0.0091(11) 0.0017(13)
Cl1A 0.0206(2) 0.0234(2) 0.0247(2) -0.00103(18) 0.00458(19) 0.00124(18)
O10A 0.0349(10) 0.0228(9) 0.0726(16) -0.0083(9) 0.0069(10) 0.0008(8)
O11A 0.0391(11) 0.0735(16) 0.0294(11) 0.0180(11) 0.0045(9) -0.0002(11)
O12A 0.0315(9) 0.0468(12) 0.0415(11) -0.0004(9) 0.0152(8) 0.0110(9)
O13A 0.0232(8) 0.0364(10) 0.0343(9) -0.0039(7) 0.0005(7) -0.0046(7)
O20A 0.0392(9) 0.0313(9) 0.0325(10) 0.0058(7) -0.0038(8) -0.0030(7)
C30A 0.0421(14) 0.0236(11) 0.0631(19) 0.0027(11) -0.0113(12) 0.0016(10)
Cu1B 0.01338(10) 0.02414(12) 0.01547(11) 0.00140(9) 0.00267(8) -0.00303(9)
Na1B 0.0249(4) 0.0235(4) 0.0203(4) -0.0003(3) 0.0058(4) -0.0019(4)
N1B 0.0168(7) 0.0223(8) 0.0175(7) 0.0017(6) 0.0032(5) 0.0006(6)
N2B 0.0162(7) 0.0205(8) 0.0173(7) 0.0022(6) 0.0015(5) -0.0002(6)
O1B 0.0207(7) 0.0283(8) 0.0188(8) -0.0006(6) 0.0036(6) -0.0081(6)
O2B 0.0155(7) 0.0344(9) 0.0177(8) 0.0003(6) 0.0047(6) -0.0065(6)
O3B 0.0154(7) 0.0333(9) 0.0184(8) 0.0005(6) 0.0034(6) -0.0084(6)
O4B 0.0219(7) 0.0314(8) 0.0189(8) 0.0008(6) 0.0064(6) -0.0036(6)
C1B 0.0378(13) 0.0391(14) 0.0194(11) 0.0001(10) 0.0024(10) -0.0033(11)
C2B 0.0276(11) 0.0240(11) 0.0201(10) -0.0015(8) -0.0022(9) -0.0037(9)
C3B 0.0184(9) 0.0173(9) 0.0229(10) 0.0007(7) 0.0043(8) 0.0000(8)
C4B 0.0163(9) 0.0205(10) 0.0215(10) 0.0036(8) 0.0040(8) -0.0003(8)
C5B 0.0172(9) 0.0190(9) 0.0218(10) 0.0000(7) 0.0050(7) -0.0027(7)
C6B 0.0209(9) 0.0272(11) 0.0317(11) -0.0011(8) 0.0142(9) -0.0051(8)
C7B 0.0218(10) 0.0281(11) 0.0382(13) -0.0053(9) 0.0129(9) -0.0091(8)
C8B 0.0169(9) 0.0205(9) 0.0310(11) -0.0013(8) 0.0039(8) -0.0038(7)
C9B 0.0213(9) 0.0228(9) 0.0201(8) 0.0000(7) 0.0085(7) -0.0013(7)
C10B 0.0193(7) 0.0188(8) 0.0190(7) -0.0002(6) 0.0026(6) 0.0006(6)
C11B 0.0260(9) 0.0299(11) 0.0194(8) -0.0010(7) 0.0093(7) -0.0005(8)
C12B 0.0295(9) 0.0355(11) 0.0246(8) -0.0047(7) 0.0087(7) 0.0028(8)
C13B 0.0281(9) 0.0355(11) 0.0178(8) -0.0042(7) 0.0020(7) 0.0043(8)
C14B 0.0236(9) 0.0251(10) 0.0203(9) -0.0018(7) 0.0024(7) 0.0003(7)
C15B 0.0180(7) 0.0203(8) 0.0178(7) 0.0029(6) 0.0030(5) 0.0016(6)
C16B 0.0161(8) 0.0211(9) 0.0216(9) 0.0004(7) 0.0008(6) -0.0011(7)
C17B 0.0178(9) 0.0192(9) 0.0232(10) 0.0026(8) 0.0050(8) -0.0013(8)
C18B 0.0177(9) 0.0189(10) 0.0210(10) 0.0031(8) 0.0037(8) 0.0012(8)
C19B 0.0166(8) 0.0169(9) 0.0258(10) 0.0043(8) 0.0057(7) -0.0003(7)
C20B 0.0217(10) 0.0203(10) 0.0279(11) 0.0042(8) 0.0086(8) 0.0000(8)
C21B 0.0170(9) 0.0231(10) 0.0345(12) 0.0075(9) 0.0088(8) -0.0019(8)
C22B 0.0167(9) 0.0209(10) 0.0284(12) 0.0013(8) -0.0001(8) -0.0034(8)
C23B 0.0338(12) 0.0301(12) 0.0283(12) 0.0020(9) 0.0177(10) -0.0020(10)
C24B 0.0446(15) 0.0545(18) 0.0231(12) -0.0024(11) 0.0085(11) -0.0077(13)
Cl1B 0.0222(2) 0.0264(2) 0.0234(2) -0.00259(19) 0.00456(19) -0.00284(19)
O10B 0.0385(10) 0.0263(10) 0.0751(16) -0.0136(10) 0.0119(11) 0.0002(8)
O11B 0.0553(14) 0.090(2) 0.0289(11) 0.0181(13) -0.0010(10) -0.0195(14)
O12B 0.0257(8) 0.0453(12) 0.0493(12) -0.0092(9) 0.0115(8) 0.0048(8)
O13B 0.0239(8) 0.0389(10) 0.0308(9) -0.0027(7) 0.0045(7) -0.0069(7)
O20B 0.0385(9) 0.0290(9) 0.0297(9) 0.0039(7) -0.0016(7) -0.0059(7)
C30B 0.0436(14) 0.0289(12) 0.0449(14) -0.0018(10) -0.0038(11) -0.0024(10)
O40 0.0748(16) 0.0373(12) 0.0337(11) -0.0070(8) -0.0116(10) 0.0031(11)
C40 0.070(2) 0.0424(16) 0.0475(17) -0.0085(13) -0.0018(15) 0.0052(15)
O50 0.0461(10) 0.0383(11) 0.0328(10) -0.0025(8) 0.0014(8) 0.0002(8)
C50 0.0543(17) 0.0476(17) 0.0474(17) -0.0014(13) -0.0058(13) 0.0096(14)

_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
Cu1A O2A 1.8805(19) . ?
Cu1A O3A 1.9012(18) . ?
Cu1A N1A 1.9264(18) . ?
Cu1A N2A 1.934(2) . ?
Cu1A Na1A 3.2794(13) . ?
Na1A O2A 2.267(2) . ?
Na1A O10A 2.329(2) . ?
Na1A O3A 2.338(2) . ?
Na1A O20A 2.346(2) . ?
Na1A O1A 2.629(2) . ?
Na1A O4A 2.765(2) . ?
N1A C9A 1.284(3) . ?
N1A C10A 1.475(2) . ?
N2A C16A 1.274(3) . ?
N2A C15A 1.475(2) . ?
O1A C3A 1.368(3) . ?
O1A C2A 1.444(3) . ?
O2A C4A 1.309(3) . ?
O3A C18A 1.308(3) . ?
O4A C19A 1.373(3) . ?
O4A C23A 1.434(3) . ?
C1A C2A 1.507(4) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C8A 1.374(3) . ?
C3A C4A 1.432(3) . ?
C4A C5A 1.414(3) . ?
C5A C6A 1.416(3) . ?
C5A C9A 1.428(3) . ?
C6A C7A 1.362(4) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.402(4) . ?
C7A H7AA 0.9500 . ?
C8A H8AA 0.9500 . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.516(3) . ?
C10A C15A 1.526(2) . ?
C10A H10A 1.0000 . ?
C11A C12A 1.527(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.519(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.535(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.528(3) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 1.0000 . ?
C16A C17A 1.443(3) . ?
C16A H16A 0.9500 . ?
C17A C22A 1.412(3) . ?
C17A C18A 1.412(3) . ?
C18A C19A 1.431(3) . ?
C19A C20A 1.372(3) . ?
C20A C21A 1.406(4) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.367(4) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.501(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
Cl1A O11A 1.425(2) . ?
Cl1A O12A 1.4294(19) . ?
Cl1A O10A 1.430(2) . ?
Cl1A O13A 1.449(2) . ?
O20A C30A 1.411(4) . ?
O20A H2A 0.819(18) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
Cu1B O2B 1.8867(19) . ?
Cu1B O3B 1.8947(18) . ?
Cu1B N1B 1.9200(18) . ?
Cu1B N2B 1.9354(19) . ?
Cu1B Na1B 3.2860(13) . ?
Na1B O2B 2.270(2) . ?
Na1B O10B 2.327(2) . ?
Na1B O20B 2.336(2) . ?
Na1B O3B 2.342(2) . ?
Na1B O1B 2.624(2) . ?
Na1B O4B 2.745(2) . ?
N1B C9B 1.285(3) . ?
N1B C10B 1.466(2) . ?
N2B C16B 1.281(3) . ?
N2B C15B 1.474(2) . ?
O1B C3B 1.379(3) . ?
O1B C2B 1.430(3) . ?
O2B C4B 1.308(3) . ?
O3B C18B 1.302(3) . ?
O4B C19B 1.367(3) . ?
O4B C23B 1.431(3) . ?
C1B C2B 1.494(4) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C8B 1.377(3) . ?
C3B C4B 1.414(3) . ?
C4B C5B 1.409(3) . ?
C5B C6B 1.410(3) . ?
C5B C9B 1.443(3) . ?
C6B C7B 1.368(4) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.407(4) . ?
C7B H7BA 0.9500 . ?
C8B H8BA 0.9500 . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.518(3) . ?
C10B C15B 1.532(2) . ?
C10B H10B 1.0000 . ?
C11B C12B 1.532(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.523(3) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.531(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.515(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15B 1.0000 . ?
C16B C17B 1.448(3) . ?
C16B H16B 0.9500 . ?
C17B C22B 1.414(3) . ?
C17B C18B 1.416(3) . ?
C18B C19B 1.428(3) . ?
C19B C20B 1.383(3) . ?
C20B C21B 1.397(4) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.366(4) . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.507(4) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
Cl1B O12B 1.425(2) . ?
Cl1B O11B 1.431(2) . ?
Cl1B O10B 1.438(2) . ?
Cl1B O13B 1.440(2) . ?
O20B C30B 1.394(4) . ?
O20B H2B 0.796(18) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
O40 C40 1.404(4) . ?
O40 H40 0.8400 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O50 C50 1.404(4) . ?
O50 H50 0.8400 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A Cu1A O3A 86.54(8) . . ?
O2A Cu1A N1A 94.90(8) . . ?
O3A Cu1A N1A 176.26(8) . . ?
O2A Cu1A N2A 174.20(8) . . ?
O3A Cu1A N2A 93.67(8) . . ?
N1A Cu1A N2A 85.24(8) . . ?
O2A Cu1A Na1A 42.10(6) . . ?
O3A Cu1A Na1A 44.45(6) . . ?
N1A Cu1A Na1A 136.85(6) . . ?
N2A Cu1A Na1A 137.88(6) . . ?
O2A Na1A O10A 116.35(9) . . ?
O2A Na1A O3A 68.49(7) . . ?
O10A Na1A O3A 121.85(8) . . ?
O2A Na1A O20A 105.25(8) . . ?
O10A Na1A O20A 131.21(10) . . ?
O3A Na1A O20A 95.78(8) . . ?
O2A Na1A O1A 63.22(7) . . ?
O10A Na1A O1A 85.80(8) . . ?
O3A Na1A O1A 131.36(7) . . ?
O20A Na1A O1A 91.40(8) . . ?
O2A Na1A O4A 128.51(7) . . ?
O10A Na1A O4A 88.19(8) . . ?
O3A Na1A O4A 60.24(7) . . ?
O20A Na1A O4A 84.99(7) . . ?
O1A Na1A O4A 168.27(6) . . ?
O2A Na1A Cu1A 33.79(5) . . ?
O10A Na1A Cu1A 125.56(8) . . ?
O3A Na1A Cu1A 34.71(5) . . ?
O20A Na1A Cu1A 103.16(7) . . ?
O1A Na1A Cu1A 96.88(6) . . ?
O4A Na1A Cu1A 94.81(6) . . ?
C9A N1A C10A 122.95(17) . . ?
C9A N1A Cu1A 125.02(15) . . ?
C10A N1A Cu1A 111.96(13) . . ?
C16A N2A C15A 123.43(19) . . ?
C16A N2A Cu1A 125.56(16) . . ?
C15A N2A Cu1A 111.00(13) . . ?
C3A O1A C2A 116.76(19) . . ?
C3A O1A Na1A 115.80(14) . . ?
C2A O1A Na1A 126.84(15) . . ?
C4A O2A Cu1A 126.28(15) . . ?
C4A O2A Na1A 129.60(15) . . ?
Cu1A O2A Na1A 104.11(8) . . ?
C18A O3A Cu1A 125.78(15) . . ?
C18A O3A Na1A 132.44(15) . . ?
Cu1A O3A Na1A 100.85(8) . . ?
C19A O4A C23A 116.1(2) . . ?
C19A O4A Na1A 115.80(14) . . ?
C23A O4A Na1A 128.01(15) . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
O1A C2A C1A 106.9(2) . . ?
O1A C2A H2AA 110.3 . . ?
C1A C2A H2AA 110.3 . . ?
O1A C2A H2AB 110.3 . . ?
C1A C2A H2AB 110.3 . . ?
H2AA C2A H2AB 108.6 . . ?
O1A C3A C8A 125.3(2) . . ?
O1A C3A C4A 113.4(2) . . ?
C8A C3A C4A 121.3(2) . . ?
O2A C4A C5A 124.9(2) . . ?
O2A C4A C3A 117.6(2) . . ?
C5A C4A C3A 117.5(2) . . ?
C4A C5A C6A 119.8(2) . . ?
C4A C5A C9A 122.9(2) . . ?
C6A C5A C9A 117.3(2) . . ?
C7A C6A C5A 121.0(2) . . ?
C7A C6A H6AA 119.5 . . ?
C5A C6A H6AA 119.5 . . ?
C6A C7A C8A 120.4(2) . . ?
C6A C7A H7AA 119.8 . . ?
C8A C7A H7AA 119.8 . . ?
C3A C8A C7A 120.1(2) . . ?
C3A C8A H8AA 120.0 . . ?
C7A C8A H8AA 120.0 . . ?
N1A C9A C5A 125.8(2) . . ?
N1A C9A H9AA 117.1 . . ?
C5A C9A H9AA 117.1 . . ?
N1A C10A C11A 116.15(16) . . ?
N1A C10A C15A 106.59(14) . . ?
C11A C10A C15A 111.08(16) . . ?
N1A C10A H10A 107.6 . . ?
C11A C10A H10A 107.6 . . ?
C15A C10A H10A 107.6 . . ?
C10A C11A C12A 110.00(18) . . ?
C10A C11A H11A 109.7 . . ?
C12A C11A H11A 109.7 . . ?
C10A C11A H11B 109.7 . . ?
C12A C11A H11B 109.7 . . ?
H11A C11A H11B 108.2 . . ?
C13A C12A C11A 111.44(16) . . ?
C13A C12A H12A 109.3 . . ?
C11A C12A H12A 109.3 . . ?
C13A C12A H12B 109.3 . . ?
C11A C12A H12B 109.3 . . ?
H12A C12A H12B 108.0 . . ?
C12A C13A C14A 111.82(17) . . ?
C12A C13A H13A 109.3 . . ?
C14A C13A H13A 109.3 . . ?
C12A C13A H13B 109.3 . . ?
C14A C13A H13B 109.3 . . ?
H13A C13A H13B 107.9 . . ?
C15A C14A C13A 108.93(17) . . ?
C15A C14A H14A 109.9 . . ?
C13A C14A H14A 109.9 . . ?
C15A C14A H14B 109.9 . . ?
C13A C14A H14B 109.9 . . ?
H14A C14A H14B 108.3 . . ?
N2A C15A C10A 106.64(15) . . ?
N2A C15A C14A 116.43(16) . . ?
C10A C15A C14A 111.05(15) . . ?
N2A C15A H15A 107.4 . . ?
C10A C15A H15A 107.4 . . ?
C14A C15A H15A 107.4 . . ?
N2A C16A C17A 125.4(2) . . ?
N2A C16A H16A 117.3 . . ?
C17A C16A H16A 117.3 . . ?
C22A C17A C18A 120.3(2) . . ?
C22A C17A C16A 117.2(2) . . ?
C18A C17A C16A 122.5(2) . . ?
O3A C18A C17A 125.1(2) . . ?
O3A C18A C19A 117.7(2) . . ?
C17A C18A C19A 117.2(2) . . ?
C20A C19A O4A 125.2(2) . . ?
C20A C19A C18A 121.3(2) . . ?
O4A C19A C18A 113.4(2) . . ?
C19A C20A C21A 120.2(2) . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A H20A 119.9 . . ?
C22A C21A C20A 120.0(2) . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C17A 120.7(2) . . ?
C21A C22A H22A 119.6 . . ?
C17A C22A H22A 119.6 . . ?
O4A C23A C24A 107.3(2) . . ?
O4A C23A H23A 110.2 . . ?
C24A C23A H23A 110.2 . . ?
O4A C23A H23B 110.2 . . ?
C24A C23A H23B 110.2 . . ?
H23A C23A H23B 108.5 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O11A Cl1A O12A 109.36(14) . . ?
O11A Cl1A O10A 110.72(17) . . ?
O12A Cl1A O10A 108.19(14) . . ?
O11A Cl1A O13A 110.04(15) . . ?
O12A Cl1A O13A 109.87(13) . . ?
O10A Cl1A O13A 108.62(13) . . ?
Cl1A O10A Na1A 149.80(17) . . ?
C30A O20A Na1A 114.12(16) . . ?
C30A O20A H2A 106(3) . . ?
Na1A O20A H2A 121(3) . . ?
O20A C30A H30A 109.5 . . ?
O20A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
O20A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
O2B Cu1B O3B 86.42(8) . . ?
O2B Cu1B N1B 94.48(8) . . ?
O3B Cu1B N1B 172.18(8) . . ?
O2B Cu1B N2B 175.98(8) . . ?
O3B Cu1B N2B 94.60(8) . . ?
N1B Cu1B N2B 85.04(8) . . ?
O2B Cu1B Na1B 42.07(6) . . ?
O3B Cu1B Na1B 44.37(6) . . ?
N1B Cu1B Na1B 136.21(6) . . ?
N2B Cu1B Na1B 138.71(6) . . ?
O2B Na1B O10B 119.63(9) . . ?
O2B Na1B O20B 102.46(8) . . ?
O10B Na1B O20B 130.28(10) . . ?
O2B Na1B O3B 68.28(7) . . ?
O10B Na1B O3B 120.06(9) . . ?
O20B Na1B O3B 98.48(8) . . ?
O2B Na1B O1B 63.40(7) . . ?
O10B Na1B O1B 88.11(8) . . ?
O20B Na1B O1B 88.28(7) . . ?
O3B Na1B O1B 131.51(7) . . ?
O2B Na1B O4B 128.76(7) . . ?
O10B Na1B O4B 87.59(8) . . ?
O20B Na1B O4B 85.46(7) . . ?
O3B Na1B O4B 60.48(6) . . ?
O1B Na1B O4B 167.36(6) . . ?
O2B Na1B Cu1B 33.84(5) . . ?
O10B Na1B Cu1B 126.26(8) . . ?
O20B Na1B Cu1B 103.39(6) . . ?
O3B Na1B Cu1B 34.45(5) . . ?
O1B Na1B Cu1B 97.20(6) . . ?
O4B Na1B Cu1B 94.92(6) . . ?
C9B N1B C10B 123.35(17) . . ?
C9B N1B Cu1B 125.37(15) . . ?
C10B N1B Cu1B 111.25(13) . . ?
C16B N2B C15B 122.40(18) . . ?
C16B N2B Cu1B 125.34(16) . . ?
C15B N2B Cu1B 112.24(12) . . ?
C3B O1B C2B 117.96(19) . . ?
C3B O1B Na1B 115.05(14) . . ?
C2B O1B Na1B 126.67(15) . . ?
C4B O2B Cu1B 126.45(15) . . ?
C4B O2B Na1B 129.45(15) . . ?
Cu1B O2B Na1B 104.09(8) . . ?
C18B O3B Cu1B 126.54(15) . . ?
C18B O3B Na1B 131.91(15) . . ?
Cu1B O3B Na1B 101.19(8) . . ?
C19B O4B C23B 116.7(2) . . ?
C19B O4B Na1B 115.72(14) . . ?
C23B O4B Na1B 127.53(16) . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
O1B C2B C1B 107.6(2) . . ?
O1B C2B H2BA 110.2 . . ?
C1B C2B H2BA 110.2 . . ?
O1B C2B H2BB 110.2 . . ?
C1B C2B H2BB 110.2 . . ?
H2BA C2B H2BB 108.5 . . ?
C8B C3B O1B 124.0(2) . . ?
C8B C3B C4B 121.7(2) . . ?
O1B C3B C4B 114.2(2) . . ?
O2B C4B C5B 124.7(2) . . ?
O2B C4B C3B 117.6(2) . . ?
C5B C4B C3B 117.7(2) . . ?
C4B C5B C6B 120.0(2) . . ?
C4B C5B C9B 123.0(2) . . ?
C6B C5B C9B 116.8(2) . . ?
C7B C6B C5B 120.9(2) . . ?
C7B C6B H6BA 119.5 . . ?
C5B C6B H6BA 119.5 . . ?
C6B C7B C8B 119.9(2) . . ?
C6B C7B H7BA 120.0 . . ?
C8B C7B H7BA 120.0 . . ?
C3B C8B C7B 119.7(2) . . ?
C3B C8B H8BA 120.1 . . ?
C7B C8B H8BA 120.1 . . ?
N1B C9B C5B 124.9(2) . . ?
N1B C9B H9BA 117.6 . . ?
C5B C9B H9BA 117.6 . . ?
N1B C10B C11B 116.58(17) . . ?
N1B C10B C15B 106.92(14) . . ?
C11B C10B C15B 111.40(15) . . ?
N1B C10B H10B 107.2 . . ?
C11B C10B H10B 107.2 . . ?
C15B C10B H10B 107.2 . . ?
C10B C11B C12B 109.16(18) . . ?
C10B C11B H11C 109.8 . . ?
C12B C11B H11C 109.8 . . ?
C10B C11B H11D 109.8 . . ?
C12B C11B H11D 109.8 . . ?
H11C C11B H11D 108.3 . . ?
C13B C12B C11B 111.77(16) . . ?
C13B C12B H12C 109.3 . . ?
C11B C12B H12C 109.3 . . ?
C13B C12B H12D 109.3 . . ?
C11B C12B H12D 109.3 . . ?
H12C C12B H12D 107.9 . . ?
C12B C13B C14B 111.93(16) . . ?
C12B C13B H13C 109.2 . . ?
C14B C13B H13C 109.2 . . ?
C12B C13B H13D 109.2 . . ?
C14B C13B H13D 109.2 . . ?
H13C C13B H13D 107.9 . . ?
C15B C14B C13B 110.38(19) . . ?
C15B C14B H14C 109.6 . . ?
C13B C14B H14C 109.6 . . ?
C15B C14B H14D 109.6 . . ?
C13B C14B H14D 109.6 . . ?
H14C C14B H14D 108.1 . . ?
N2B C15B C14B 116.50(17) . . ?
N2B C15B C10B 105.97(14) . . ?
C14B C15B C10B 111.19(15) . . ?
N2B C15B H15B 107.6 . . ?
C14B C15B H15B 107.6 . . ?
C10B C15B H15B 107.6 . . ?
N2B C16B C17B 125.6(2) . . ?
N2B C16B H16B 117.2 . . ?
C17B C16B H16B 117.2 . . ?
C22B C17B C18B 120.3(2) . . ?
C22B C17B C16B 117.1(2) . . ?
C18B C17B C16B 122.6(2) . . ?
O3B C18B C17B 125.3(2) . . ?
O3B C18B C19B 117.4(2) . . ?
C17B C18B C19B 117.3(2) . . ?
O4B C19B C20B 125.0(2) . . ?
O4B C19B C18B 114.0(2) . . ?
C20B C19B C18B 121.0(2) . . ?
C19B C20B C21B 120.5(2) . . ?
C19B C20B H20B 119.8 . . ?
C21B C20B H20B 119.8 . . ?
C22B C21B C20B 120.1(2) . . ?
C22B C21B H21B 119.9 . . ?
C20B C21B H21B 119.9 . . ?
C21B C22B C17B 120.8(2) . . ?
C21B C22B H22B 119.6 . . ?
C17B C22B H22B 119.6 . . ?
O4B C23B C24B 108.1(2) . . ?
O4B C23B H23C 110.1 . . ?
C24B C23B H23C 110.1 . . ?
O4B C23B H23D 110.1 . . ?
C24B C23B H23D 110.1 . . ?
H23C C23B H23D 108.4 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O12B Cl1B O11B 109.72(17) . . ?
O12B Cl1B O10B 108.19(15) . . ?
O11B Cl1B O10B 110.78(19) . . ?
O12B Cl1B O13B 109.70(13) . . ?
O11B Cl1B O13B 109.89(15) . . ?
O10B Cl1B O13B 108.53(13) . . ?
Cl1B O10B Na1B 147.19(17) . . ?
C30B O20B Na1B 116.15(16) . . ?
C30B O20B H2B 112(3) . . ?
Na1B O20B H2B 124(3) . . ?
O20B C30B H30D 109.5 . . ?
O20B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
O20B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C40 O40 H40 109.5 . . ?
O40 C40 H40A 109.5 . . ?
O40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O40 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C50 O50 H50 109.5 . . ?
O50 C50 H50A 109.5 . . ?
O50 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O50 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.055

# Attachment 'GQ77RRR.CIF'

data_gq77
_database_code_depnum_ccdc_archive 'CCDC 753180'
#TrackingRef 'GQ77RRR.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C99 H124 Ba2 Cu4 I2 N8 O19, 2(I3), 0.5(H2 O)'
_chemical_formula_sum            'C99 H125 Ba2 Cu4 I8 N8 O19.50'
_chemical_formula_weight         3283.14
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)
_symmetry_space_group_name_Hall  P2yb

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

_cell_length_a                   18.444(4)
_cell_length_b                   14.311(3)
_cell_length_c                   21.715(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.94(3)
_cell_angle_gamma                90.00
_cell_volume                     5701(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3165
_exptl_absorpt_coefficient_mu    3.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3705
_exptl_absorpt_correction_T_max  0.8679
_exptl_absorpt_process_details   '(Blessing, 1951)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            233636
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         28.50
_reflns_number_total             28592
_reflns_number_gt                27907
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Stoe IPDS'
_computing_cell_refinement       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0958P)^2^+7.6316P] 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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00318(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.034(13)
_refine_ls_number_reflns         28592
_refine_ls_number_parameters     1347
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1A Ba 0.058277(16) 0.14755(3) 1.271914(14) 0.03391(8) Uani 1 1 d . . .
Cu1A Cu -0.03345(4) 0.18783(5) 1.41472(3) 0.03261(14) Uani 1 1 d . . .
Cu2A Cu 0.09997(3) 0.10900(5) 1.11271(3) 0.03113(14) Uani 1 1 d . . .
N1A N -0.0751(3) 0.2931(4) 1.4577(2) 0.0349(9) Uani 1 1 d . . .
N2A N -0.0758(2) 0.1119(3) 1.4759(2) 0.0324(9) Uani 1 1 d . . .
N3A N 0.1875(2) 0.0695(3) 1.0778(2) 0.0309(9) Uani 1 1 d . . .
N4A N 0.0490(2) 0.0604(4) 1.0362(2) 0.0317(9) Uani 1 1 d . . .
O1A O 0.0486(3) 0.3423(3) 1.25423(19) 0.0397(9) Uani 1 1 d . . .
O2A O 0.0021(2) 0.2666(3) 1.35240(18) 0.0365(8) Uani 1 1 d . . .
O3A O -0.0273(2) 0.0861(3) 1.35773(18) 0.0369(8) Uani 1 1 d . . .
O4A O -0.0176(2) -0.0277(3) 1.2651(2) 0.0400(9) Uani 1 1 d . . .
O5A O 0.2029(2) 0.2424(4) 1.28832(17) 0.0364(8) Uani 1 1 d . . .
O6A O 0.15342(19) 0.1630(3) 1.18511(18) 0.0353(8) Uani 1 1 d . . .
O7A O 0.01291(18) 0.1348(4) 1.15038(17) 0.0359(8) Uani 1 1 d . . .
O8A O -0.0899(2) 0.1907(4) 1.21418(19) 0.0437(10) Uani 1 1 d . . .
C1A C 0.1299(5) 0.4188(6) 1.1864(4) 0.0573(19) Uani 1 1 d . . .
H1A1 H 0.1313 0.4828 1.2025 0.086 Uiso 1 1 calc R . .
H1A2 H 0.1386 0.4196 1.1426 0.086 Uiso 1 1 calc R . .
H1A3 H 0.1677 0.3814 1.2099 0.086 Uiso 1 1 calc R . .
C2A C 0.0554(4) 0.3762(5) 1.1928(3) 0.0449(14) Uani 1 1 d . . .
H2AA H 0.0174 0.4238 1.1819 0.054 Uiso 1 1 calc R . .
H2AB H 0.0470 0.3238 1.1631 0.054 Uiso 1 1 calc R . .
C3A C 0.0231(3) 0.4021(5) 1.2962(3) 0.0354(11) Uani 1 1 d . . .
C4A C -0.0020(3) 0.3571(4) 1.3490(2) 0.0326(10) Uani 1 1 d . . .
C5A C -0.0324(3) 0.4151(4) 1.3922(3) 0.0336(10) Uani 1 1 d . . .
C6A C -0.0360(4) 0.5125(5) 1.3838(3) 0.0411(12) Uani 1 1 d . . .
H6AA H -0.0566 0.5503 1.4134 0.049 Uiso 1 1 calc R . .
C7A C -0.0101(3) 0.5534(5) 1.3336(3) 0.0402(12) Uani 1 1 d . . .
H7AA H -0.0121 0.6194 1.3288 0.048 Uiso 1 1 calc R . .
C8A C 0.0194(3) 0.4980(5) 1.2892(3) 0.0397(12) Uani 1 1 d . . .
H8AA H 0.0370 0.5265 1.2541 0.048 Uiso 1 1 calc R . .
C9A C -0.0678(3) 0.3789(4) 1.4440(3) 0.0336(10) Uani 1 1 d . . .
H9AA H -0.0873 0.4235 1.4701 0.040 Uiso 1 1 calc R . .
C10A C -0.1212(3) 0.2622(4) 1.5047(3) 0.0369(10) Uani 1 1 d . . .
H10A H -0.1708 0.2503 1.4829 0.044 Uiso 1 1 calc R . .
C11A C -0.1310(4) 0.3302(5) 1.5576(3) 0.0427(13) Uani 1 1 d . . .
H11A H -0.0830 0.3445 1.5804 0.051 Uiso 1 1 calc R . .
H11B H -0.1526 0.3893 1.5407 0.051 Uiso 1 1 calc R . .
C12A C -0.1806(4) 0.2866(6) 1.6013(3) 0.0526(16) Uani 1 1 d . . .
H12A H -0.2304 0.2809 1.5797 0.063 Uiso 1 1 calc R . .
H12B H -0.1832 0.3285 1.6373 0.063 Uiso 1 1 calc R . .
C13A C -0.1546(4) 0.1908(6) 1.6243(3) 0.0497(15) Uani 1 1 d . . .
H13A H -0.1908 0.1640 1.6499 0.060 Uiso 1 1 calc R . .
H13B H -0.1080 0.1978 1.6509 0.060 Uiso 1 1 calc R . .
C14A C -0.1435(3) 0.1234(5) 1.5719(3) 0.0418(13) Uani 1 1 d . . .
H14A H -0.1228 0.0639 1.5890 0.050 Uiso 1 1 calc R . .
H14B H -0.1909 0.1097 1.5478 0.050 Uiso 1 1 calc R . .
C15A C -0.0918(3) 0.1677(4) 1.5302(2) 0.0333(10) Uani 1 1 d . . .
H15A H -0.0446 0.1798 1.5559 0.040 Uiso 1 1 calc R . .
C16A C -0.0836(3) 0.0227(4) 1.4732(3) 0.0348(10) Uani 1 1 d . . .
H16A H -0.1010 -0.0067 1.5080 0.042 Uiso 1 1 calc R . .
C17A C -0.0687(3) -0.0369(5) 1.4227(3) 0.0370(11) Uani 1 1 d . . .
C18A C -0.0443(3) -0.0014(4) 1.3672(3) 0.0338(10) Uani 1 1 d . . .
C19A C -0.0381(3) -0.0662(4) 1.3181(3) 0.0344(10) Uani 1 1 d . . .
C20A C -0.0522(4) -0.1602(5) 1.3254(3) 0.0435(13) Uani 1 1 d . . .
H20A H -0.0469 -0.2026 1.2925 0.052 Uiso 1 1 calc R . .
C21A C -0.0744(4) -0.1929(5) 1.3812(3) 0.0449(13) Uani 1 1 d . . .
H21A H -0.0836 -0.2577 1.3862 0.054 Uiso 1 1 calc R . .
C22A C -0.0828(3) -0.1322(5) 1.4285(3) 0.0448(13) Uani 1 1 d . . .
H22A H -0.0986 -0.1552 1.4659 0.054 Uiso 1 1 calc R . .
C23A C -0.0362(4) -0.0758(5) 1.2076(3) 0.0492(15) Uani 1 1 d . . .
H23A H -0.0178 -0.1408 1.2115 0.059 Uiso 1 1 calc R . .
H23B H -0.0119 -0.0447 1.1746 0.059 Uiso 1 1 calc R . .
C24A C -0.1163(6) -0.0776(7) 1.1895(5) 0.085(4) Uani 1 1 d . . .
H24A H -0.1387 -0.1261 1.2132 0.127 Uiso 1 1 calc R . .
H24B H -0.1257 -0.0913 1.1451 0.127 Uiso 1 1 calc R . .
H24C H -0.1372 -0.0167 1.1981 0.127 Uiso 1 1 calc R . .
C25A C 0.2319(6) 0.3816(7) 1.3498(6) 0.074(3) Uani 1 1 d . . .
H25A H 0.2539 0.4036 1.3132 0.111 Uiso 1 1 calc R . .
H25B H 0.2613 0.4029 1.3873 0.111 Uiso 1 1 calc R . .
H25C H 0.1824 0.4069 1.3491 0.111 Uiso 1 1 calc R . .
C26A C 0.2288(4) 0.2784(7) 1.3493(3) 0.057(2) Uani 1 1 d . . .
H26A H 0.2780 0.2531 1.3621 0.069 Uiso 1 1 calc R . .
H26D H 0.1959 0.2570 1.3797 0.069 Uiso 1 1 calc R . .
C27A C 0.2528(3) 0.2307(4) 1.2463(2) 0.0324(10) Uani 1 1 d . . .
C28A C 0.2223(2) 0.1854(4) 1.1908(2) 0.0285(9) Uani 1 1 d . . .
C29A C 0.2715(3) 0.1646(4) 1.1460(2) 0.0342(11) Uani 1 1 d . . .
C30A C 0.3443(3) 0.1934(5) 1.1560(3) 0.0388(12) Uani 1 1 d . . .
H30A H 0.3761 0.1806 1.1254 0.047 Uiso 1 1 calc R . .
C31A C 0.3705(3) 0.2386(5) 1.2077(3) 0.0405(12) Uani 1 1 d . . .
H31A H 0.4203 0.2566 1.2134 0.049 Uiso 1 1 calc R . .
C32A C 0.3239(3) 0.2597(5) 1.2540(3) 0.0362(11) Uani 1 1 d . . .
H32A H 0.3420 0.2936 1.2900 0.043 Uiso 1 1 calc R . .
C33A C 0.2517(3) 0.1041(4) 1.0927(3) 0.0350(11) Uani 1 1 d . . .
H33A H 0.2888 0.0890 1.0671 0.042 Uiso 1 1 calc R . .
C34A C 0.1710(3) 0.0025(4) 1.0279(2) 0.0325(9) Uani 1 1 d . . .
H34A H 0.1602 -0.0583 1.0477 0.039 Uiso 1 1 calc R . .
C35A C 0.2299(3) -0.0167(4) 0.9860(3) 0.0380(12) Uani 1 1 d . . .
H35A H 0.2741 -0.0404 1.0108 0.046 Uiso 1 1 calc R . .
H35B H 0.2427 0.0419 0.9655 0.046 Uiso 1 1 calc R . .
C36A C 0.2030(3) -0.0889(5) 0.9372(3) 0.0423(12) Uani 1 1 d . . .
H36A H 0.2408 -0.0983 0.9085 0.051 Uiso 1 1 calc R . .
H36B H 0.1952 -0.1493 0.9577 0.051 Uiso 1 1 calc R . .
C37A C 0.1333(3) -0.0590(5) 0.9009(3) 0.0434(13) Uani 1 1 d . . .
H37A H 0.1163 -0.1094 0.8717 0.052 Uiso 1 1 calc R . .
H37B H 0.1427 -0.0029 0.8763 0.052 Uiso 1 1 calc R . .
C38A C 0.0742(3) -0.0372(6) 0.9418(3) 0.0426(13) Uani 1 1 d . . .
H38A H 0.0599 -0.0953 0.9622 0.051 Uiso 1 1 calc R . .
H38B H 0.0309 -0.0128 0.9162 0.051 Uiso 1 1 calc R . .
C39A C 0.1002(3) 0.0344(4) 0.9908(2) 0.0322(9) Uani 1 1 d . . .
H39A H 0.1116 0.0929 0.9685 0.039 Uiso 1 1 calc R . .
C40A C -0.0199(3) 0.0618(4) 1.0219(2) 0.0311(10) Uani 1 1 d . . .
H40A H -0.0379 0.0383 0.9823 0.037 Uiso 1 1 calc R . .
C41A C -0.0725(3) 0.0959(4) 1.0607(2) 0.0332(10) Uani 1 1 d . . .
C42A C -0.0545(2) 0.1312(5) 1.1215(2) 0.0323(10) Uani 1 1 d . . .
C43A C -0.1121(3) 0.1621(5) 1.1548(2) 0.0344(11) Uani 1 1 d . . .
C44A C -0.1833(3) 0.1628(5) 1.1274(3) 0.0379(12) Uani 1 1 d . . .
H44A H -0.2208 0.1876 1.1494 0.046 Uiso 1 1 calc R . .
C45A C -0.2003(3) 0.1278(5) 1.0683(3) 0.0408(13) Uani 1 1 d . . .
H45A H -0.2496 0.1259 1.0506 0.049 Uiso 1 1 calc R . .
C46A C -0.1458(3) 0.0957(5) 1.0354(3) 0.0406(12) Uani 1 1 d . . .
H46A H -0.1578 0.0729 0.9945 0.049 Uiso 1 1 calc R . .
C47A C -0.1461(3) 0.2099(6) 1.2547(3) 0.0450(14) Uani 1 1 d . . .
H47A H -0.1264 0.1977 1.2981 0.054 Uiso 1 1 calc R . .
H47B H -0.1876 0.1669 1.2443 0.054 Uiso 1 1 calc R . .
C48A C -0.1731(5) 0.3090(7) 1.2493(4) 0.0590(19) Uani 1 1 d . . .
H48A H -0.1317 0.3514 1.2477 0.089 Uiso 1 1 calc R . .
H48B H -0.1989 0.3244 1.2853 0.089 Uiso 1 1 calc R . .
H48C H -0.2065 0.3158 1.2114 0.089 Uiso 1 1 calc R . .
O100 O 0.1539(3) 0.0331(5) 1.3457(4) 0.0701(18) Uani 1 1 d D . .
H100 H 0.130(6) 0.068(7) 1.368(5) 0.084 Uiso 1 1 d D . .
C100 C 0.2298(6) 0.0283(10) 1.3508(9) 0.126(7) Uani 1 1 d . . .
H10E H 0.2452 -0.0075 1.3159 0.151 Uiso 1 1 calc R . .
H10C H 0.2476 -0.0025 1.3897 0.151 Uiso 1 1 calc R . .
H10D H 0.2500 0.0916 1.3502 0.151 Uiso 1 1 calc R . .
O200 O 0.1243(5) -0.0383(10) 1.1947(9) 0.080(5) Uani 0.50 1 d P . .
H200 H 0.1016 -0.0875 1.1840 0.120 Uiso 0.50 1 calc PR . .
C200 C 0.1991(7) -0.0584(11) 1.2073(7) 0.049(3) Uani 0.50 1 d P . .
H20E H 0.2270 0.0000 1.2089 0.073 Uiso 0.50 1 calc PR . .
H20C H 0.2147 -0.0985 1.1745 0.073 Uiso 0.50 1 calc PR . .
H20D H 0.2076 -0.0907 1.2472 0.073 Uiso 0.50 1 calc PR . .
I1A I 0.12058(11) 0.1446(2) 1.48260(14) 0.0437(7) Uani 0.73(4) 1 d P A 3
I1A' I 0.1226(4) 0.1348(14) 1.4724(13) 0.071(2) Uani 0.27(4) 1 d P A 4
I4A I 0.08310(3) 0.30318(4) 1.02362(2) 0.05100(11) Uani 1 1 d . B .
I2A' I -0.1004(9) 0.1905(7) 0.8314(12) 0.185(6) Uani 0.177(7) 1 d P B 2
I2B' I 0.6014(5) 0.1907(5) 1.1654(6) 0.103(4) Uani 0.166(5) 1 d P C 2
I3A I -0.02223(3) 0.25700(4) 0.91924(2) 0.04903(11) Uani 1 1 d . . .
I2A I -0.11515(5) 0.20580(8) 0.80748(4) 0.0584(3) Uani 0.823(7) 1 d P B 5
I2B I 0.62378(4) 0.18472(5) 1.20404(5) 0.0547(3) Uani 0.834(5) 1 d P C 5
I3B I 0.53140(2) 0.13518(4) 1.09083(2) 0.05045(11) Uani 1 1 d . . .
I4B I 0.42564(3) 0.08552(4) 0.98801(2) 0.05018(11) Uani 1 1 d . C .
I1B I 0.38861(3) 0.24761(4) 0.51855(2) 0.05355(12) Uani 1 1 d . . .
Ba1B Ba 0.443200(18) 0.24036(3) 0.730025(15) 0.03679(9) Uani 1 1 d . . .
Cu1B Cu 0.40423(3) 0.27217(6) 0.89031(3) 0.03448(15) Uani 1 1 d . . .
Cu2B Cu 0.53492(4) 0.19571(5) 0.58856(3) 0.03515(15) Uani 1 1 d . . .
N1B N 0.4568(2) 0.3334(4) 0.9610(2) 0.0335(9) Uani 1 1 d . . .
N2B N 0.3183(2) 0.2946(3) 0.9326(2) 0.0334(9) Uani 1 1 d . . .
N3B N 0.5988(3) 0.2626(4) 0.5372(2) 0.0362(9) Uani 1 1 d . . .
N4B N 0.5525(3) 0.0908(4) 0.53501(19) 0.0338(9) Uani 1 1 d . . .
O1B O 0.5923(2) 0.1897(4) 0.7867(2) 0.0472(11) Uani 1 1 d . . .
O2B O 0.49083(19) 0.2497(4) 0.85070(17) 0.0347(8) Uani 1 1 d . . .
O3B O 0.3510(2) 0.2182(3) 0.81825(19) 0.0369(9) Uani 1 1 d . . .
O4B O 0.3000(2) 0.1529(4) 0.7111(2) 0.0433(10) Uani 1 1 d . . .
O5B O 0.5179(3) 0.4137(4) 0.7356(2) 0.0441(10) Uani 1 1 d . . .
O6B O 0.5347(3) 0.2976(3) 0.64674(18) 0.0377(8) Uani 1 1 d . . .
O7B O 0.4943(3) 0.1194(3) 0.65009(18) 0.0380(9) Uani 1 1 d . . .
O8B O 0.4534(3) 0.0443(4) 0.7499(2) 0.0422(9) Uani 1 1 d . . .
C1B C 0.6729(5) 0.0746(9) 0.7516(5) 0.074(3) Uani 1 1 d . . .
H1B1 H 0.7042 0.0661 0.7905 0.111 Uiso 1 1 calc R . .
H1B2 H 0.7008 0.0605 0.7166 0.111 Uiso 1 1 calc R . .
H1B3 H 0.6310 0.0323 0.7506 0.111 Uiso 1 1 calc R . .
C2B C 0.6485(4) 0.1666(10) 0.7472(4) 0.081(4) Uani 1 1 d . . .
H2BA H 0.6294 0.1792 0.7037 0.098 Uiso 1 1 calc R . .
H2BB H 0.6906 0.2086 0.7576 0.098 Uiso 1 1 calc R . .
C3B C 0.6145(3) 0.2147(4) 0.8460(3) 0.0359(11) Uani 1 1 d . . .
C4B C 0.5579(2) 0.2493(4) 0.8800(2) 0.0295(9) Uani 1 1 d . . .
C5B C 0.5769(3) 0.2811(4) 0.9407(3) 0.0326(10) Uani 1 1 d . . .
C6B C 0.6502(3) 0.2778(5) 0.9675(3) 0.0426(13) Uani 1 1 d . . .
H6BA H 0.6624 0.3003 1.0085 0.051 Uiso 1 1 calc R . .
C7B C 0.7042(3) 0.2420(6) 0.9343(3) 0.0435(13) Uani 1 1 d . . .
H7BA H 0.7531 0.2377 0.9528 0.052 Uiso 1 1 calc R . .
C8B C 0.6856(3) 0.2120(5) 0.8728(3) 0.0392(12) Uani 1 1 d . . .
H8BA H 0.7227 0.1895 0.8494 0.047 Uiso 1 1 calc R . .
C9B C 0.5261(3) 0.3257(4) 0.9769(3) 0.0360(11) Uani 1 1 d . . .
H9BA H 0.5449 0.3516 1.0156 0.043 Uiso 1 1 calc R . .
C10B C 0.4070(3) 0.3886(4) 0.9957(3) 0.0358(11) Uani 1 1 d . . .
H10B H 0.3964 0.4485 0.9729 0.043 Uiso 1 1 calc R . .
C11B C 0.4338(3) 0.4129(5) 1.0635(3) 0.0454(14) Uani 1 1 d . . .
H11C H 0.4386 0.3553 1.0890 0.054 Uiso 1 1 calc R . .
H11D H 0.4820 0.4438 1.0658 0.054 Uiso 1 1 calc R . .
C12B C 0.3774(4) 0.4787(5) 1.0874(4) 0.0501(15) Uani 1 1 d . . .
H12C H 0.3929 0.4952 1.1311 0.060 Uiso 1 1 calc R . .
H12D H 0.3750 0.5371 1.0628 0.060 Uiso 1 1 calc R . .
C13B C 0.3019(4) 0.4343(6) 1.0831(4) 0.0529(17) Uani 1 1 d . . .
H13C H 0.2661 0.4808 1.0948 0.064 Uiso 1 1 calc R . .
H13D H 0.3024 0.3814 1.1125 0.064 Uiso 1 1 calc R . .
C14B C 0.2787(4) 0.3988(7) 1.0171(4) 0.061(2) Uani 1 1 d . . .
H14C H 0.2319 0.3646 1.0165 0.073 Uiso 1 1 calc R . .
H14D H 0.2710 0.4527 0.9885 0.073 Uiso 1 1 calc R . .
C15B C 0.3360(3) 0.3350(4) 0.9953(3) 0.0382(11) Uani 1 1 d . . .
H15B H 0.3439 0.2823 1.0255 0.046 Uiso 1 1 calc R . .
C16B C 0.2540(3) 0.2628(4) 0.9149(3) 0.0367(11) Uani 1 1 d . . .
H16B H 0.2180 0.2687 0.9429 0.044 Uiso 1 1 calc R . .
C17B C 0.2323(3) 0.2192(4) 0.8563(3) 0.0361(11) Uani 1 1 d . . .
C18B C 0.2805(3) 0.2014(5) 0.8110(3) 0.0356(11) Uani 1 1 d . . .
C19B C 0.2508(3) 0.1626(4) 0.7538(3) 0.0373(11) Uani 1 1 d . . .
C20B C 0.1780(3) 0.1388(5) 0.7439(3) 0.0416(12) Uani 1 1 d . . .
H20B H 0.1592 0.1139 0.7050 0.050 Uiso 1 1 calc R . .
C21B C 0.1316(3) 0.1509(5) 0.7902(3) 0.0433(13) Uani 1 1 d . . .
H21B H 0.0826 0.1300 0.7840 0.052 Uiso 1 1 calc R . .
C22B C 0.1579(3) 0.1938(5) 0.8455(3) 0.0415(13) Uani 1 1 d . . .
H22B H 0.1259 0.2061 0.8761 0.050 Uiso 1 1 calc R . .
C23B C 0.2750(4) 0.1153(6) 0.6508(3) 0.0504(17) Uani 1 1 d . . .
H23C H 0.3090 0.1348 0.6208 0.060 Uiso 1 1 calc R . .
H23D H 0.2264 0.1418 0.6370 0.060 Uiso 1 1 calc R . .
C24B C 0.2697(6) 0.0079(10) 0.6510(6) 0.092(4) Uani 1 1 d . . .
H24D H 0.3158 -0.0185 0.6698 0.138 Uiso 1 1 calc R . .
H24E H 0.2599 -0.0147 0.6084 0.138 Uiso 1 1 calc R . .
H24F H 0.2301 -0.0114 0.6750 0.138 Uiso 1 1 calc R . .
C25B C 0.6177(6) 0.4598(9) 0.8130(5) 0.090(4) Uani 1 1 d . . .
H25D H 0.6355 0.3954 0.8123 0.136 Uiso 1 1 calc R . .
H25E H 0.6270 0.4850 0.8550 0.136 Uiso 1 1 calc R . .
H25F H 0.6430 0.4981 0.7845 0.136 Uiso 1 1 calc R . .
C26B C 0.5377(5) 0.4614(6) 0.7934(3) 0.060(2) Uani 1 1 d . . .
H26B H 0.5119 0.4318 0.8261 0.072 Uiso 1 1 calc R . .
H26C H 0.5213 0.5271 0.7893 0.072 Uiso 1 1 calc R . .
C27B C 0.5436(3) 0.4509(5) 0.6832(3) 0.0431(13) Uani 1 1 d . . .
C28B C 0.5519(3) 0.3837(4) 0.6370(3) 0.0356(11) Uani 1 1 d . . .
C29B C 0.5827(3) 0.4154(4) 0.5829(3) 0.0377(11) Uani 1 1 d . . .
C30B C 0.5970(4) 0.5121(5) 0.5764(3) 0.0444(13) Uani 1 1 d . . .
H30B H 0.6153 0.5341 0.5397 0.053 Uiso 1 1 calc R . .
C31B C 0.5849(4) 0.5738(5) 0.6217(4) 0.0504(16) Uani 1 1 d . . .
H31B H 0.5943 0.6384 0.6164 0.061 Uiso 1 1 calc R . .
C32B C 0.5588(4) 0.5428(5) 0.6753(3) 0.0469(14) Uani 1 1 d . . .
H32B H 0.5515 0.5861 0.7072 0.056 Uiso 1 1 calc R . .
C33B C 0.6073(3) 0.3525(5) 0.5375(3) 0.0387(11) Uani 1 1 d . . .
H33B H 0.6317 0.3790 0.5053 0.046 Uiso 1 1 calc R . .
C34B C 0.6331(3) 0.2015(4) 0.4944(3) 0.0377(11) Uani 1 1 d . . .
H34B H 0.6762 0.1719 0.5186 0.045 Uiso 1 1 calc R . .
C35B C 0.6600(3) 0.2457(5) 0.4383(3) 0.0433(12) Uani 1 1 d . . .
H35C H 0.6981 0.2923 0.4516 0.052 Uiso 1 1 calc R . .
H35D H 0.6192 0.2788 0.4143 0.052 Uiso 1 1 calc R . .
C36B C 0.6911(4) 0.1730(6) 0.3973(3) 0.0534(16) Uani 1 1 d . . .
H36C H 0.7363 0.1465 0.4191 0.064 Uiso 1 1 calc R . .
H36D H 0.7038 0.2032 0.3588 0.064 Uiso 1 1 calc R . .
C37B C 0.6364(4) 0.0944(6) 0.3809(3) 0.0521(15) Uani 1 1 d . . .
H37C H 0.5940 0.1199 0.3545 0.063 Uiso 1 1 calc R . .
H37D H 0.6594 0.0462 0.3567 0.063 Uiso 1 1 calc R . .
C38B C 0.6098(4) 0.0490(5) 0.4379(3) 0.0431(13) Uani 1 1 d . . .
H38C H 0.5723 0.0014 0.4251 0.052 Uiso 1 1 calc R . .
H38D H 0.6510 0.0175 0.4624 0.052 Uiso 1 1 calc R . .
C39B C 0.5778(3) 0.1234(4) 0.4770(2) 0.0371(10) Uani 1 1 d . . .
H39B H 0.5352 0.1519 0.4515 0.045 Uiso 1 1 calc R . .
C40B C 0.5451(3) 0.0039(4) 0.5490(3) 0.0381(11) Uani 1 1 d . . .
H40B H 0.5571 -0.0413 0.5196 0.046 Uiso 1 1 calc R . .
C41B C 0.5199(3) -0.0305(4) 0.6063(3) 0.0369(11) Uani 1 1 d . . .
C42B C 0.4964(3) 0.0266(4) 0.6521(2) 0.0330(10) Uani 1 1 d . . .
C43B C 0.4748(3) -0.0168(4) 0.7064(2) 0.0325(10) Uani 1 1 d . . .
C44B C 0.4756(3) -0.1123(5) 0.7128(3) 0.0389(12) Uani 1 1 d . . .
H44B H 0.4604 -0.1397 0.7493 0.047 Uiso 1 1 calc R . .
C45B C 0.4984(3) -0.1696(5) 0.6665(3) 0.0411(12) Uani 1 1 d . . .
H45B H 0.4982 -0.2356 0.6709 0.049 Uiso 1 1 calc R . .
C46B C 0.5217(3) -0.1287(4) 0.6134(3) 0.0389(12) Uani 1 1 d . . .
H46B H 0.5388 -0.1669 0.5821 0.047 Uiso 1 1 calc R . .
C47B C 0.4434(4) 0.0094(6) 0.8106(3) 0.0483(15) Uani 1 1 d . . .
H47C H 0.4522 0.0607 0.8411 0.058 Uiso 1 1 calc R . .
H47D H 0.4799 -0.0401 0.8219 0.058 Uiso 1 1 calc R . .
C48B C 0.3689(5) -0.0295(7) 0.8146(4) 0.060(2) Uani 1 1 d . . .
H48D H 0.3332 0.0214 0.8109 0.091 Uiso 1 1 calc R . .
H48E H 0.3673 -0.0609 0.8546 0.091 Uiso 1 1 calc R . .
H48F H 0.3573 -0.0745 0.7810 0.091 Uiso 1 1 calc R . .
O300 O 0.3471(4) 0.3468(6) 0.6525(3) 0.0744(18) Uani 1 1 d D . .
H300 H 0.371(6) 0.320(9) 0.625(4) 0.089 Uiso 1 1 d D . .
C300 C 0.2675(6) 0.3577(10) 0.6409(6) 0.086(3) Uani 1 1 d . . .
H30C H 0.2447 0.2961 0.6346 0.130 Uiso 1 1 calc R . .
H30D H 0.2557 0.3961 0.6038 0.130 Uiso 1 1 calc R . .
H30E H 0.2491 0.3883 0.6766 0.130 Uiso 1 1 calc R . .
O400 O 0.3745(6) 0.4203(8) 0.8031(9) 0.080(5) Uani 0.50 1 d P . .
H400 H 0.3845 0.4171 0.7663 0.121 Uiso 0.50 1 calc PR . .
C400 C 0.3024(7) 0.4431(10) 0.8039(8) 0.048(3) Uani 0.50 1 d P . .
H40C H 0.2940 0.4649 0.8454 0.072 Uiso 0.50 1 calc PR . .
H40D H 0.2722 0.3880 0.7932 0.072 Uiso 0.50 1 calc PR . .
H40E H 0.2895 0.4929 0.7737 0.072 Uiso 0.50 1 calc PR . .
O500 O 0.2258(15) 0.366(2) 0.4953(14) 0.074(7) Uani 0.25 1 d P . .
O501 O 0.275(3) -0.003(3) 1.519(2) 0.14(2) Uani 0.25 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
Ba1A 0.02860(13) 0.04068(19) 0.03257(15) 0.00001(12) 0.00380(10) -0.00498(13)
Cu1A 0.0396(3) 0.0297(3) 0.0297(3) -0.0025(2) 0.0090(2) -0.0030(3)
Cu2A 0.0221(2) 0.0389(4) 0.0326(3) -0.0059(2) 0.0040(2) -0.0025(2)
N1A 0.034(2) 0.034(2) 0.036(2) -0.0039(18) 0.0032(16) 0.0001(18)
N2A 0.0315(19) 0.032(2) 0.034(2) 0.0009(16) 0.0053(15) -0.0011(16)
N3A 0.0264(18) 0.031(2) 0.036(2) -0.0061(16) 0.0055(15) 0.0010(15)
N4A 0.0250(18) 0.038(3) 0.0323(19) -0.0032(17) 0.0036(15) -0.0021(16)
O1A 0.047(2) 0.041(2) 0.0312(18) 0.0055(16) 0.0067(16) 0.0018(19)
O2A 0.046(2) 0.030(2) 0.0345(17) -0.0043(15) 0.0112(15) -0.0004(17)
O3A 0.046(2) 0.033(2) 0.0325(17) -0.0061(16) 0.0088(15) -0.0066(17)
O4A 0.044(2) 0.036(2) 0.040(2) -0.0099(17) 0.0084(17) -0.0043(18)
O5A 0.0312(16) 0.045(2) 0.0327(17) -0.0112(17) 0.0035(13) -0.0039(17)
O6A 0.0208(14) 0.046(2) 0.0392(18) -0.0099(17) 0.0027(13) -0.0020(15)
O7A 0.0229(15) 0.049(2) 0.0356(17) -0.0047(17) 0.0023(13) -0.0009(16)
O8A 0.0270(17) 0.067(3) 0.0377(19) -0.004(2) 0.0053(14) 0.0036(19)
C1A 0.057(4) 0.048(4) 0.072(5) 0.022(4) 0.028(4) 0.010(3)
C2A 0.053(3) 0.043(3) 0.040(3) 0.005(3) 0.015(2) 0.000(3)
C3A 0.032(2) 0.037(3) 0.037(2) 0.006(2) 0.0004(19) 0.000(2)
C4A 0.034(2) 0.031(3) 0.032(2) 0.0005(19) 0.0007(19) -0.007(2)
C5A 0.032(2) 0.034(3) 0.034(2) -0.005(2) 0.0013(19) -0.001(2)
C6A 0.045(3) 0.038(3) 0.039(3) -0.003(2) -0.004(2) 0.001(2)
C7A 0.041(3) 0.031(3) 0.047(3) 0.003(2) -0.003(2) -0.003(2)
C8A 0.036(3) 0.037(3) 0.047(3) 0.010(2) 0.004(2) -0.006(2)
C9A 0.035(2) 0.030(2) 0.036(2) -0.0052(19) 0.0014(19) 0.0026(19)
C10A 0.034(2) 0.041(3) 0.037(2) -0.002(2) 0.0108(19) 0.003(2)
C11A 0.047(3) 0.044(3) 0.039(3) -0.005(2) 0.008(2) 0.003(3)
C12A 0.048(3) 0.064(4) 0.048(3) -0.009(3) 0.019(3) 0.005(3)
C13A 0.059(4) 0.060(4) 0.033(2) 0.004(3) 0.016(2) 0.007(3)
C14A 0.044(3) 0.047(3) 0.037(3) 0.003(2) 0.015(2) 0.000(2)
C15A 0.030(2) 0.038(3) 0.033(2) -0.0034(19) 0.0080(17) -0.0023(19)
C16A 0.036(2) 0.030(2) 0.037(2) -0.0001(19) 0.0033(19) -0.0011(19)
C17A 0.033(2) 0.038(3) 0.040(3) 0.000(2) 0.005(2) -0.001(2)
C18A 0.032(2) 0.033(3) 0.036(2) -0.003(2) 0.0015(19) -0.003(2)
C19A 0.035(2) 0.029(3) 0.039(3) -0.003(2) 0.005(2) 0.001(2)
C20A 0.050(3) 0.031(3) 0.050(3) -0.008(2) 0.004(3) -0.006(2)
C21A 0.054(3) 0.027(3) 0.053(3) -0.002(2) 0.004(3) -0.003(2)
C22A 0.040(3) 0.036(3) 0.057(3) 0.003(3) 0.001(2) -0.002(2)
C23A 0.068(4) 0.036(3) 0.044(3) -0.010(3) 0.009(3) 0.004(3)
C24A 0.097(7) 0.044(4) 0.100(7) 0.012(5) -0.047(6) -0.026(5)
C25A 0.066(5) 0.058(5) 0.098(7) -0.038(5) 0.008(5) -0.001(4)
C26A 0.045(3) 0.080(6) 0.046(3) -0.024(4) 0.001(3) -0.010(3)
C27A 0.030(2) 0.034(3) 0.033(2) 0.0006(19) 0.0022(18) 0.0011(19)
C28A 0.0219(19) 0.029(2) 0.035(2) -0.0038(19) 0.0025(16) 0.0002(18)
C29A 0.025(2) 0.042(3) 0.036(2) -0.004(2) 0.0038(17) -0.001(2)
C30A 0.027(2) 0.048(4) 0.041(3) -0.002(3) 0.0039(19) -0.002(2)
C31A 0.027(2) 0.046(3) 0.048(3) -0.001(3) 0.005(2) -0.006(2)
C32A 0.030(2) 0.036(3) 0.042(3) -0.004(2) 0.0008(19) -0.004(2)
C33A 0.0220(19) 0.039(3) 0.044(3) -0.003(2) 0.0046(17) 0.0045(19)
C34A 0.026(2) 0.032(2) 0.039(2) -0.0057(19) 0.0051(18) 0.0014(18)
C35A 0.037(2) 0.034(3) 0.043(3) -0.012(2) 0.005(2) 0.007(2)
C36A 0.043(3) 0.041(3) 0.043(3) -0.011(2) 0.007(2) 0.005(2)
C37A 0.047(3) 0.044(3) 0.040(3) -0.014(2) 0.007(2) 0.000(3)
C38A 0.032(2) 0.055(4) 0.040(3) -0.015(3) 0.002(2) -0.004(2)
C39A 0.031(2) 0.033(3) 0.033(2) -0.0016(19) 0.0044(17) 0.0033(19)
C40A 0.024(2) 0.038(3) 0.032(2) -0.0050(19) 0.0030(17) 0.0004(18)
C41A 0.025(2) 0.038(3) 0.037(2) -0.002(2) 0.0014(18) -0.0011(19)
C42A 0.0204(19) 0.041(3) 0.035(2) 0.002(2) 0.0017(16) 0.0014(19)
C43A 0.025(2) 0.044(3) 0.033(2) -0.003(2) -0.0003(17) 0.004(2)
C44A 0.025(2) 0.044(3) 0.044(3) 0.000(2) 0.0038(19) 0.003(2)
C45A 0.022(2) 0.046(3) 0.053(3) -0.001(3) -0.001(2) -0.001(2)
C46A 0.029(2) 0.051(3) 0.041(3) -0.003(2) -0.003(2) -0.004(2)
C47A 0.037(3) 0.058(4) 0.041(3) 0.006(3) 0.011(2) 0.009(3)
C48A 0.054(4) 0.068(5) 0.057(4) -0.008(4) 0.014(3) 0.011(4)
O100 0.044(3) 0.065(4) 0.100(5) 0.029(4) 0.003(3) 0.014(3)
C100 0.049(5) 0.087(9) 0.248(19) 0.074(11) 0.044(8) 0.025(5)
O200 0.024(4) 0.055(7) 0.161(14) 0.040(8) 0.011(6) -0.006(4)
C200 0.041(6) 0.042(7) 0.063(8) 0.019(6) 0.005(5) 0.013(5)
I1A 0.0353(8) 0.0491(7) 0.0474(11) -0.0003(6) 0.0074(8) -0.0020(4)
I1A' 0.063(3) 0.066(3) 0.090(4) 0.019(3) 0.034(3) -0.0005(18)
I4A 0.0515(2) 0.0440(2) 0.0605(2) 0.00213(19) 0.02024(19) 0.00570(18)
I2A' 0.185(8) 0.074(4) 0.331(15) 0.014(8) 0.193(10) 0.043(5)
I2B' 0.097(4) 0.078(3) 0.140(9) -0.032(4) 0.045(5) -0.011(3)
I3A 0.0535(2) 0.0437(2) 0.0539(2) 0.00639(17) 0.02462(18) 0.00821(18)
I2A 0.0559(4) 0.0581(5) 0.0625(6) -0.0101(3) 0.0119(4) -0.0065(3)
I2B 0.0464(3) 0.0546(4) 0.0640(6) -0.0072(3) 0.0106(3) 0.0057(2)
I3B 0.0496(2) 0.0438(2) 0.0623(2) 0.01050(19) 0.02661(18) 0.00888(18)
I4B 0.0519(2) 0.0418(2) 0.0595(2) -0.00095(18) 0.01872(18) 0.00388(18)
I1B 0.0457(2) 0.0541(3) 0.0628(3) 0.0070(2) 0.01448(18) 0.0031(2)
Ba1B 0.03326(15) 0.03988(19) 0.03685(16) -0.00205(13) 0.00187(12) -0.00381(13)
Cu1B 0.0244(3) 0.0407(4) 0.0385(3) -0.0096(3) 0.0037(2) 0.0001(2)
Cu2B 0.0433(3) 0.0307(3) 0.0321(3) -0.0022(2) 0.0070(2) -0.0034(3)
N1B 0.030(2) 0.034(2) 0.037(2) -0.0057(18) 0.0094(16) -0.0054(17)
N2B 0.0287(19) 0.032(2) 0.039(2) -0.0085(18) 0.0029(16) 0.0007(17)
N3B 0.035(2) 0.040(2) 0.034(2) -0.0009(18) 0.0044(16) -0.0015(19)
N4B 0.040(2) 0.035(2) 0.0271(18) -0.0010(16) 0.0054(16) -0.0022(19)
O1B 0.0313(18) 0.071(3) 0.039(2) -0.017(2) 0.0018(15) 0.013(2)
O2B 0.0267(15) 0.045(2) 0.0328(16) -0.0050(17) 0.0034(13) 0.0017(16)
O3B 0.0272(17) 0.043(2) 0.0405(19) -0.0102(17) 0.0017(14) 0.0011(15)
O4B 0.0362(19) 0.048(3) 0.046(2) -0.004(2) 0.0033(16) -0.0097(19)
O5B 0.046(2) 0.043(3) 0.044(2) -0.0112(19) 0.0091(18) -0.0085(19)
O6B 0.054(2) 0.0250(18) 0.0343(18) -0.0002(15) 0.0070(16) -0.0051(17)
O7B 0.055(2) 0.029(2) 0.0313(17) 0.0034(14) 0.0072(16) -0.0070(17)
O8B 0.050(2) 0.040(2) 0.037(2) 0.0038(18) 0.0088(17) -0.001(2)
C1B 0.058(5) 0.079(7) 0.084(6) -0.017(5) 0.006(4) 0.002(5)
C2B 0.035(3) 0.156(11) 0.053(4) -0.045(6) 0.005(3) 0.021(5)
C3B 0.032(2) 0.037(3) 0.038(2) 0.001(2) 0.0027(19) 0.000(2)
C4B 0.0213(18) 0.032(2) 0.035(2) 0.002(2) 0.0013(16) -0.0030(18)
C5B 0.028(2) 0.034(3) 0.036(2) -0.0019(19) 0.0076(18) -0.0054(19)
C6B 0.035(3) 0.052(4) 0.040(3) -0.007(2) -0.002(2) -0.004(2)
C7B 0.029(2) 0.057(4) 0.044(3) 0.001(3) 0.000(2) 0.002(2)
C8B 0.029(2) 0.045(3) 0.045(3) -0.002(2) 0.005(2) 0.005(2)
C9B 0.034(2) 0.038(3) 0.036(2) 0.000(2) 0.0013(19) -0.010(2)
C10B 0.041(3) 0.031(3) 0.037(2) -0.005(2) 0.013(2) 0.000(2)
C11B 0.037(3) 0.049(4) 0.051(3) -0.016(3) 0.011(2) -0.007(3)
C12B 0.049(3) 0.039(3) 0.063(4) -0.019(3) 0.010(3) -0.002(3)
C13B 0.041(3) 0.048(4) 0.072(4) -0.024(3) 0.018(3) 0.000(3)
C14B 0.033(3) 0.078(6) 0.072(5) -0.036(4) 0.005(3) 0.009(3)
C15B 0.031(2) 0.040(3) 0.044(3) -0.011(2) 0.007(2) 0.003(2)
C16B 0.026(2) 0.036(3) 0.049(3) -0.005(2) 0.0059(19) 0.0056(19)
C17B 0.029(2) 0.027(3) 0.052(3) -0.003(2) 0.003(2) 0.0054(19)
C18B 0.025(2) 0.036(3) 0.045(3) -0.004(2) 0.0006(19) -0.001(2)
C19B 0.034(2) 0.033(3) 0.043(3) -0.002(2) -0.003(2) -0.001(2)
C20B 0.032(2) 0.042(3) 0.049(3) 0.003(3) -0.005(2) -0.006(2)
C21B 0.033(2) 0.045(3) 0.051(3) 0.000(3) 0.000(2) -0.004(3)
C22B 0.030(2) 0.037(3) 0.057(3) -0.001(3) 0.003(2) 0.002(2)
C23B 0.045(3) 0.062(5) 0.045(3) -0.013(3) 0.008(3) -0.014(3)
C24B 0.053(5) 0.100(9) 0.120(9) -0.058(8) -0.005(5) -0.014(5)
C25B 0.100(8) 0.072(7) 0.088(7) 0.018(5) -0.041(6) -0.040(6)
C26B 0.093(6) 0.040(4) 0.047(4) -0.011(3) 0.006(4) -0.007(4)
C27B 0.038(3) 0.042(3) 0.049(3) -0.010(3) -0.002(2) -0.004(2)
C28B 0.040(3) 0.027(3) 0.039(3) -0.001(2) 0.003(2) -0.003(2)
C29B 0.039(3) 0.029(3) 0.044(3) 0.000(2) 0.001(2) 0.000(2)
C30B 0.044(3) 0.039(3) 0.050(3) 0.010(3) 0.002(2) -0.001(2)
C31B 0.042(3) 0.034(3) 0.074(4) 0.000(3) -0.001(3) -0.004(2)
C32B 0.045(3) 0.040(3) 0.055(4) -0.011(3) 0.002(3) 0.001(3)
C33B 0.035(2) 0.043(3) 0.038(3) 0.003(2) 0.004(2) -0.002(2)
C34B 0.033(2) 0.041(3) 0.040(2) 0.000(2) 0.0062(19) -0.001(2)
C35B 0.043(3) 0.043(3) 0.045(3) 0.002(2) 0.010(2) -0.007(3)
C36B 0.055(4) 0.062(4) 0.047(3) 0.005(3) 0.020(3) -0.002(3)
C37B 0.060(4) 0.059(4) 0.039(3) -0.006(3) 0.016(3) -0.003(3)
C38B 0.046(3) 0.049(3) 0.036(3) -0.004(2) 0.011(2) 0.002(3)
C39B 0.037(2) 0.041(3) 0.033(2) -0.005(2) 0.0034(19) -0.001(2)
C40B 0.042(3) 0.033(3) 0.039(3) -0.004(2) 0.003(2) -0.005(2)
C41B 0.040(3) 0.031(3) 0.038(3) 0.000(2) -0.002(2) 0.000(2)
C42B 0.038(2) 0.029(3) 0.032(2) 0.0021(19) 0.0005(19) -0.001(2)
C43B 0.034(2) 0.035(3) 0.028(2) 0.0013(19) 0.0000(18) -0.002(2)
C44B 0.044(3) 0.040(3) 0.033(2) 0.000(2) 0.002(2) 0.002(2)
C45B 0.044(3) 0.034(3) 0.045(3) 0.005(2) 0.000(2) 0.000(2)
C46B 0.046(3) 0.028(3) 0.043(3) -0.002(2) 0.006(2) 0.003(2)
C47B 0.062(4) 0.049(4) 0.034(3) 0.007(3) 0.007(3) 0.001(3)
C48B 0.063(4) 0.052(4) 0.071(5) 0.003(4) 0.031(4) 0.008(4)
O300 0.071(4) 0.075(5) 0.078(4) 0.003(4) 0.012(3) 0.017(4)
C300 0.068(6) 0.082(8) 0.109(8) -0.023(7) 0.008(6) -0.003(5)
O400 0.042(5) 0.029(5) 0.173(15) 0.041(7) 0.026(7) 0.007(4)
C400 0.032(5) 0.032(6) 0.080(9) 0.002(6) 0.005(5) -0.003(5)
O500 0.064(13) 0.055(14) 0.11(2) 0.005(14) 0.026(13) 0.005(11)
O501 0.14(3) 0.14(4) 0.16(3) 0.09(3) 0.09(3) 0.09(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
Ba1A O7A 2.691(4) . ?
Ba1A O3A 2.711(4) . ?
Ba1A O6A 2.714(4) . ?
Ba1A O2A 2.721(4) . ?
Ba1A O100 2.788(6) . ?
Ba1A O1A 2.816(5) . ?
Ba1A O4A 2.868(5) . ?
Ba1A O8A 2.952(4) . ?
Ba1A O5A 2.982(4) . ?
Ba1A Cu2A 3.6601(10) . ?
Ba1A Cu1A 3.7278(12) . ?
Ba1A H100 2.61(12) . ?
Cu1A O3A 1.922(4) . ?
Cu1A O2A 1.928(4) . ?
Cu1A N2A 1.941(5) . ?
Cu1A N1A 1.969(5) . ?
Cu2A O7A 1.912(4) . ?
Cu2A O6A 1.929(4) . ?
Cu2A N3A 1.938(4) . ?
Cu2A N4A 1.951(4) . ?
N1A C9A 1.274(8) . ?
N1A C10A 1.463(7) . ?
N2A C16A 1.285(8) . ?
N2A C15A 1.479(7) . ?
N3A C33A 1.292(7) . ?
N3A C34A 1.455(7) . ?
N4A C40A 1.278(6) . ?
N4A C39A 1.480(6) . ?
O1A C3A 1.368(8) . ?
O1A C2A 1.437(7) . ?
O2A C4A 1.299(8) . ?
O3A C18A 1.312(8) . ?
O4A C19A 1.365(7) . ?
O4A C23A 1.436(7) . ?
O5A C27A 1.371(6) . ?
O5A C26A 1.455(7) . ?
O6A C28A 1.304(6) . ?
O7A C42A 1.333(6) . ?
O8A C43A 1.374(7) . ?
O8A C47A 1.454(7) . ?
C1A C2A 1.522(10) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C8A 1.382(9) . ?
C3A C4A 1.434(8) . ?
C4A C5A 1.411(8) . ?
C5A C6A 1.406(9) . ?
C5A C9A 1.452(8) . ?
C6A C7A 1.368(9) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.400(10) . ?
C7A H7AA 0.9500 . ?
C8A H8AA 0.9500 . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.531(8) . ?
C10A C15A 1.539(8) . ?
C10A H10A 1.0000 . ?
C11A C12A 1.518(9) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.520(11) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.521(9) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.520(7) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 1.0000 . ?
C16A C17A 1.438(8) . ?
C16A H16A 0.9500 . ?
C17A C22A 1.397(10) . ?
C17A C18A 1.422(8) . ?
C18A C19A 1.426(8) . ?
C19A C20A 1.383(9) . ?
C20A C21A 1.399(10) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.366(10) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.489(13) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.478(15) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C32A 1.370(7) . ?
C27A C28A 1.431(7) . ?
C28A C29A 1.429(7) . ?
C29A C30A 1.400(7) . ?
C29A C33A 1.461(8) . ?
C30A C31A 1.341(9) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.420(8) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.512(7) . ?
C34A C39A 1.532(7) . ?
C34A H34A 1.0000 . ?
C35A C36A 1.526(8) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.498(9) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.509(8) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.519(8) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A H39A 1.0000 . ?
C40A C41A 1.435(7) . ?
C40A H40A 0.9500 . ?
C41A C46A 1.405(7) . ?
C41A C42A 1.422(7) . ?
C42A C43A 1.417(7) . ?
C43A C44A 1.384(7) . ?
C44A C45A 1.382(9) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.372(9) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.504(12) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
O100 C100 1.395(11) . ?
O100 H100 0.85(2) . ?
C100 H10E 0.9800 . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
O200 C200 1.407(15) . ?
O200 H200 0.8400 . ?
C200 H20E 0.9800 . ?
C200 H20C 0.9800 . ?
C200 H20D 0.9800 . ?
I4A I3A 2.9045(12) . ?
I2A' I3A 2.46(3) . ?
I2B' I3B 2.119(12) . ?
I3A I2A 2.9161(13) . ?
I2B I3B 2.9296(16) . ?
I3B I4B 2.8972(12) . ?
I1B Cu2B 3.0489(12) . ?
Ba1B O2B 2.680(4) . ?
Ba1B O7B 2.689(4) . ?
Ba1B O3B 2.708(4) . ?
Ba1B O6B 2.724(4) . ?
Ba1B O300 2.771(7) . ?
Ba1B O5B 2.834(5) . ?
Ba1B O8B 2.842(5) . ?
Ba1B O4B 2.914(4) . ?
Ba1B O1B 2.984(4) . ?
Ba1B Cu1B 3.6546(11) . ?
Ba1B Cu2B 3.7124(12) . ?
Ba1B H300 2.76(12) . ?
Cu1B O2B 1.918(4) . ?
Cu1B O3B 1.921(4) . ?
Cu1B N1B 1.939(5) . ?
Cu1B N2B 1.940(5) . ?
Cu2B O6B 1.930(4) . ?
Cu2B O7B 1.936(4) . ?
Cu2B N4B 1.947(5) . ?
Cu2B N3B 1.954(5) . ?
N1B C9B 1.295(7) . ?
N1B C10B 1.475(7) . ?
N2B C16B 1.292(7) . ?
N2B C15B 1.483(7) . ?
N3B C33B 1.295(8) . ?
N3B C34B 1.466(7) . ?
N4B C40B 1.291(8) . ?
N4B C39B 1.464(7) . ?
O1B C3B 1.357(7) . ?
O1B C2B 1.451(8) . ?
O2B C4B 1.331(5) . ?
O3B C18B 1.317(6) . ?
O4B C19B 1.369(7) . ?
O4B C23B 1.445(8) . ?
O5B C27B 1.384(9) . ?
O5B C26B 1.442(8) . ?
O6B C28B 1.295(7) . ?
O7B C42B 1.329(7) . ?
O8B C43B 1.375(7) . ?
O8B C47B 1.441(7) . ?
C1B C2B 1.392(17) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C8B 1.378(7) . ?
C3B C4B 1.429(7) . ?
C4B C5B 1.403(7) . ?
C5B C6B 1.416(8) . ?
C5B C9B 1.434(8) . ?
C6B C7B 1.387(9) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.412(9) . ?
C7B H7BA 0.9500 . ?
C8B H8BA 0.9500 . ?
C9B H9BA 0.9500 . ?
C10B C15B 1.517(8) . ?
C10B C11B 1.544(8) . ?
C10B H10B 1.0000 . ?
C11B C12B 1.534(9) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.524(9) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.540(10) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.509(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15B 1.0000 . ?
C16B C17B 1.436(8) . ?
C16B H16B 0.9500 . ?
C17B C22B 1.415(8) . ?
C17B C18B 1.416(8) . ?
C18B C19B 1.418(8) . ?
C19B C20B 1.380(7) . ?
C20B C21B 1.397(9) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.390(9) . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.540(17) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.492(14) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26B 0.9900 . ?
C26B H26C 0.9900 . ?
C27B C32B 1.359(11) . ?
C27B C28B 1.409(9) . ?
C28B C29B 1.431(8) . ?
C29B C30B 1.420(9) . ?
C29B C33B 1.442(9) . ?
C30B C31B 1.356(11) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.379(11) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.502(8) . ?
C34B C39B 1.534(8) . ?
C34B H34B 1.0000 . ?
C35B C36B 1.521(10) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.529(11) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.523(9) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.520(8) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B H39B 1.0000 . ?
C40B C41B 1.459(8) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.391(8) . ?
C41B C46B 1.413(9) . ?
C42B C43B 1.425(8) . ?
C43B C44B 1.374(9) . ?
C44B C45B 1.398(9) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.400(9) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C47B C48B 1.493(12) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
O300 C300 1.472(13) . ?
O300 H300 0.86(2) . ?
C300 H30C 0.9800 . ?
C300 H30D 0.9800 . ?
C300 H30E 0.9800 . ?
O400 C400 1.372(16) . ?
O400 H400 0.8400 . ?
C400 H40C 0.9800 . ?
C400 H40D 0.9800 . ?
C400 H40E 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7A Ba1A O3A 120.53(12) . . ?
O7A Ba1A O6A 58.81(11) . . ?
O3A Ba1A O6A 165.55(14) . . ?
O7A Ba1A O2A 124.90(13) . . ?
O3A Ba1A O2A 58.28(13) . . ?
O6A Ba1A O2A 135.36(14) . . ?
O7A Ba1A O100 129.6(2) . . ?
O3A Ba1A O100 78.04(17) . . ?
O6A Ba1A O100 91.80(16) . . ?
O2A Ba1A O100 105.0(2) . . ?
O7A Ba1A O1A 85.69(14) . . ?
O3A Ba1A O1A 112.44(13) . . ?
O6A Ba1A O1A 82.01(13) . . ?
O2A Ba1A O1A 56.30(13) . . ?
O100 Ba1A O1A 133.4(2) . . ?
O7A Ba1A O4A 77.84(14) . . ?
O3A Ba1A O4A 55.65(12) . . ?
O6A Ba1A O4A 112.50(12) . . ?
O2A Ba1A O4A 111.36(13) . . ?
O100 Ba1A O4A 78.01(19) . . ?
O1A Ba1A O4A 146.56(14) . . ?
O7A Ba1A O8A 54.37(11) . . ?
O3A Ba1A O8A 77.31(13) . . ?
O6A Ba1A O8A 108.94(11) . . ?
O2A Ba1A O8A 75.20(13) . . ?
O100 Ba1A O8A 150.42(18) . . ?
O1A Ba1A O8A 72.07(15) . . ?
O4A Ba1A O8A 74.68(15) . . ?
O7A Ba1A O5A 109.37(11) . . ?
O3A Ba1A O5A 130.04(11) . . ?
O6A Ba1A O5A 53.91(11) . . ?
O2A Ba1A O5A 91.93(12) . . ?
O100 Ba1A O5A 72.18(17) . . ?
O1A Ba1A O5A 66.99(14) . . ?
O4A Ba1A O5A 146.10(13) . . ?
O8A Ba1A O5A 137.14(15) . . ?
O7A Ba1A Cu2A 30.44(8) . . ?
O3A Ba1A Cu2A 142.61(9) . . ?
O6A Ba1A Cu2A 30.93(8) . . ?
O2A Ba1A Cu2A 146.32(9) . . ?
O100 Ba1A Cu2A 105.80(16) . . ?
O1A Ba1A Cu2A 92.12(8) . . ?
O4A Ba1A Cu2A 88.20(8) . . ?
O8A Ba1A Cu2A 84.61(8) . . ?
O5A Ba1A Cu2A 84.76(8) . . ?
O7A Ba1A Cu1A 134.79(8) . . ?
O3A Ba1A Cu1A 29.73(9) . . ?
O6A Ba1A Cu1A 161.23(9) . . ?
O2A Ba1A Cu1A 29.91(9) . . ?
O100 Ba1A Cu1A 85.82(16) . . ?
O1A Ba1A Cu1A 86.14(9) . . ?
O4A Ba1A Cu1A 85.24(8) . . ?
O8A Ba1A Cu1A 80.86(8) . . ?
O5A Ba1A Cu1A 107.92(7) . . ?
Cu2A Ba1A Cu1A 165.192(18) . . ?
O7A Ba1A H100 146.6(11) . . ?
O3A Ba1A H100 66(2) . . ?
O6A Ba1A H100 106.3(17) . . ?
O2A Ba1A H100 87.3(6) . . ?
O100 Ba1A H100 17.8(5) . . ?
O1A Ba1A H100 124(2) . . ?
O4A Ba1A H100 82(3) . . ?
O8A Ba1A H100 143(2) . . ?
O5A Ba1A H100 74(3) . . ?
Cu2A Ba1A H100 123.5(6) . . ?
Cu1A Ba1A H100 68.8(10) . . ?
O3A Cu1A O2A 86.80(18) . . ?
O3A Cu1A N2A 94.06(19) . . ?
O2A Cu1A N2A 176.15(19) . . ?
O3A Cu1A N1A 159.47(19) . . ?
O2A Cu1A N1A 93.6(2) . . ?
N2A Cu1A N1A 84.3(2) . . ?
O3A Cu1A Ba1A 44.38(13) . . ?
O2A Cu1A Ba1A 44.74(12) . . ?
N2A Cu1A Ba1A 137.03(14) . . ?
N1A Cu1A Ba1A 138.17(15) . . ?
O7A Cu2A O6A 87.42(16) . . ?
O7A Cu2A N3A 173.9(2) . . ?
O6A Cu2A N3A 93.40(17) . . ?
O7A Cu2A N4A 94.67(17) . . ?
O6A Cu2A N4A 176.2(2) . . ?
N3A Cu2A N4A 84.85(19) . . ?
O7A Cu2A Ba1A 45.49(11) . . ?
O6A Cu2A Ba1A 46.32(11) . . ?
N3A Cu2A Ba1A 132.71(14) . . ?
N4A Cu2A Ba1A 136.77(13) . . ?
C9A N1A C10A 122.5(5) . . ?
C9A N1A Cu1A 124.8(4) . . ?
C10A N1A Cu1A 112.5(4) . . ?
C16A N2A C15A 122.8(5) . . ?
C16A N2A Cu1A 125.2(4) . . ?
C15A N2A Cu1A 111.8(3) . . ?
C33A N3A C34A 123.6(4) . . ?
C33A N3A Cu2A 124.7(4) . . ?
C34A N3A Cu2A 111.4(3) . . ?
C40A N4A C39A 121.9(4) . . ?
C40A N4A Cu2A 125.5(4) . . ?
C39A N4A Cu2A 111.9(3) . . ?
C3A O1A C2A 118.4(5) . . ?
C3A O1A Ba1A 123.3(3) . . ?
C2A O1A Ba1A 116.8(4) . . ?
C4A O2A Cu1A 126.9(4) . . ?
C4A O2A Ba1A 127.7(4) . . ?
Cu1A O2A Ba1A 105.35(18) . . ?
C18A O3A Cu1A 126.2(4) . . ?
C18A O3A Ba1A 125.7(4) . . ?
Cu1A O3A Ba1A 105.89(18) . . ?
C19A O4A C23A 118.6(5) . . ?
C19A O4A Ba1A 119.0(3) . . ?
C23A O4A Ba1A 122.4(4) . . ?
C27A O5A C26A 118.0(5) . . ?
C27A O5A Ba1A 121.2(3) . . ?
C26A O5A Ba1A 118.4(4) . . ?
C28A O6A Cu2A 125.9(3) . . ?
C28A O6A Ba1A 130.4(3) . . ?
Cu2A O6A Ba1A 102.75(15) . . ?
C42A O7A Cu2A 125.1(3) . . ?
C42A O7A Ba1A 130.0(3) . . ?
Cu2A O7A Ba1A 104.07(14) . . ?
C43A O8A C47A 117.5(4) . . ?
C43A O8A Ba1A 120.6(3) . . ?
C47A O8A Ba1A 118.0(3) . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
O1A C2A C1A 112.7(6) . . ?
O1A C2A H2AA 109.0 . . ?
C1A C2A H2AA 109.0 . . ?
O1A C2A H2AB 109.0 . . ?
C1A C2A H2AB 109.0 . . ?
H2AA C2A H2AB 107.8 . . ?
O1A C3A C8A 124.4(6) . . ?
O1A C3A C4A 114.4(5) . . ?
C8A C3A C4A 121.2(6) . . ?
O2A C4A C5A 125.0(5) . . ?
O2A C4A C3A 118.1(5) . . ?
C5A C4A C3A 116.8(6) . . ?
C6A C5A C4A 120.9(6) . . ?
C6A C5A C9A 115.8(5) . . ?
C4A C5A C9A 123.1(5) . . ?
C7A C6A C5A 120.8(6) . . ?
C7A C6A H6AA 119.6 . . ?
C5A C6A H6AA 119.6 . . ?
C6A C7A C8A 120.0(6) . . ?
C6A C7A H7AA 120.0 . . ?
C8A C7A H7AA 120.0 . . ?
C3A C8A C7A 120.3(6) . . ?
C3A C8A H8AA 119.8 . . ?
C7A C8A H8AA 119.8 . . ?
N1A C9A C5A 126.2(5) . . ?
N1A C9A H9AA 116.9 . . ?
C5A C9A H9AA 116.9 . . ?
N1A C10A C11A 117.0(5) . . ?
N1A C10A C15A 107.9(4) . . ?
C11A C10A C15A 110.6(5) . . ?
N1A C10A H10A 106.9 . . ?
C11A C10A H10A 106.9 . . ?
C15A C10A H10A 106.9 . . ?
C12A C11A C10A 109.5(6) . . ?
C12A C11A H11A 109.8 . . ?
C10A C11A H11A 109.8 . . ?
C12A C11A H11B 109.8 . . ?
C10A C11A H11B 109.8 . . ?
H11A C11A H11B 108.2 . . ?
C11A C12A C13A 112.7(5) . . ?
C11A C12A H12A 109.1 . . ?
C13A C12A H12A 109.1 . . ?
C11A C12A H12B 109.1 . . ?
C13A C12A H12B 109.1 . . ?
H12A C12A H12B 107.8 . . ?
C12A C13A C14A 112.9(5) . . ?
C12A C13A H13A 109.0 . . ?
C14A C13A H13A 109.0 . . ?
C12A C13A H13B 109.0 . . ?
C14A C13A H13B 109.0 . . ?
H13A C13A H13B 107.8 . . ?
C15A C14A C13A 108.8(6) . . ?
C15A C14A H14A 109.9 . . ?
C13A C14A H14A 109.9 . . ?
C15A C14A H14B 109.9 . . ?
C13A C14A H14B 109.9 . . ?
H14A C14A H14B 108.3 . . ?
N2A C15A C14A 116.1(5) . . ?
N2A C15A C10A 106.2(4) . . ?
C14A C15A C10A 111.2(4) . . ?
N2A C15A H15A 107.7 . . ?
C14A C15A H15A 107.7 . . ?
C10A C15A H15A 107.7 . . ?
N2A C16A C17A 126.5(6) . . ?
N2A C16A H16A 116.7 . . ?
C17A C16A H16A 116.7 . . ?
C22A C17A C18A 120.2(6) . . ?
C22A C17A C16A 117.3(6) . . ?
C18A C17A C16A 122.4(6) . . ?
O3A C18A C17A 125.1(5) . . ?
O3A C18A C19A 117.6(5) . . ?
C17A C18A C19A 117.3(6) . . ?
O4A C19A C20A 124.1(6) . . ?
O4A C19A C18A 114.8(5) . . ?
C20A C19A C18A 121.1(6) . . ?
C19A C20A C21A 119.9(6) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 120.3(6) . . ?
C22A C21A H21A 119.8 . . ?
C20A C21A H21A 119.8 . . ?
C21A C22A C17A 121.1(7) . . ?
C21A C22A H22A 119.4 . . ?
C17A C22A H22A 119.4 . . ?
O4A C23A C24A 112.3(7) . . ?
O4A C23A H23A 109.1 . . ?
C24A C23A H23A 109.1 . . ?
O4A C23A H23B 109.1 . . ?
C24A C23A H23B 109.1 . . ?
H23A C23A H23B 107.9 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A H25A 109.5 . . ?
C26A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C26A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O5A C26A C25A 111.6(8) . . ?
O5A C26A H26A 109.3 . . ?
C25A C26A H26A 109.3 . . ?
O5A C26A H26D 109.3 . . ?
C25A C26A H26D 109.3 . . ?
H26A C26A H26D 108.0 . . ?
C32A C27A O5A 125.5(5) . . ?
C32A C27A C28A 121.9(5) . . ?
O5A C27A C28A 112.6(4) . . ?
O6A C28A C29A 124.4(5) . . ?
O6A C28A C27A 119.0(4) . . ?
C29A C28A C27A 116.5(4) . . ?
C30A C29A C28A 119.9(5) . . ?
C30A C29A C33A 117.1(5) . . ?
C28A C29A C33A 122.6(5) . . ?
C31A C30A C29A 122.0(5) . . ?
C31A C30A H30A 119.0 . . ?
C29A C30A H30A 119.0 . . ?
C30A C31A C32A 120.2(5) . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A H31A 119.9 . . ?
C27A C32A C31A 119.4(5) . . ?
C27A C32A H32A 120.3 . . ?
C31A C32A H32A 120.3 . . ?
N3A C33A C29A 124.9(5) . . ?
N3A C33A H33A 117.5 . . ?
C29A C33A H33A 117.5 . . ?
N3A C34A C35A 117.4(4) . . ?
N3A C34A C39A 107.2(4) . . ?
C35A C34A C39A 111.3(4) . . ?
N3A C34A H34A 106.8 . . ?
C35A C34A H34A 106.8 . . ?
C39A C34A H34A 106.8 . . ?
C34A C35A C36A 109.9(5) . . ?
C34A C35A H35A 109.7 . . ?
C36A C35A H35A 109.7 . . ?
C34A C35A H35B 109.7 . . ?
C36A C35A H35B 109.7 . . ?
H35A C35A H35B 108.2 . . ?
C37A C36A C35A 111.8(5) . . ?
C37A C36A H36A 109.3 . . ?
C35A C36A H36A 109.3 . . ?
C37A C36A H36B 109.3 . . ?
C35A C36A H36B 109.3 . . ?
H36A C36A H36B 107.9 . . ?
C36A C37A C38A 112.4(5) . . ?
C36A C37A H37A 109.1 . . ?
C38A C37A H37A 109.1 . . ?
C36A C37A H37B 109.1 . . ?
C38A C37A H37B 109.1 . . ?
H37A C37A H37B 107.9 . . ?
C37A C38A C39A 111.0(5) . . ?
C37A C38A H38A 109.4 . . ?
C39A C38A H38A 109.4 . . ?
C37A C38A H38B 109.4 . . ?
C39A C38A H38B 109.4 . . ?
H38A C38A H38B 108.0 . . ?
N4A C39A C38A 117.3(5) . . ?
N4A C39A C34A 107.0(4) . . ?
C38A C39A C34A 110.9(5) . . ?
N4A C39A H39A 107.1 . . ?
C38A C39A H39A 107.1 . . ?
C34A C39A H39A 107.1 . . ?
N4A C40A C41A 125.3(5) . . ?
N4A C40A H40A 117.3 . . ?
C41A C40A H40A 117.3 . . ?
C46A C41A C42A 119.2(5) . . ?
C46A C41A C40A 116.7(5) . . ?
C42A C41A C40A 124.1(4) . . ?
O7A C42A C43A 117.4(5) . . ?
O7A C42A C41A 124.5(5) . . ?
C43A C42A C41A 118.0(4) . . ?
O8A C43A C44A 125.4(5) . . ?
O8A C43A C42A 113.9(4) . . ?
C44A C43A C42A 120.7(5) . . ?
C45A C44A C43A 120.8(5) . . ?
C45A C44A H44A 119.6 . . ?
C43A C44A H44A 119.6 . . ?
C46A C45A C44A 119.8(5) . . ?
C46A C45A H45A 120.1 . . ?
C44A C45A H45A 120.1 . . ?
C45A C46A C41A 121.5(5) . . ?
C45A C46A H46A 119.3 . . ?
C41A C46A H46A 119.3 . . ?
O8A C47A C48A 112.5(6) . . ?
O8A C47A H47A 109.1 . . ?
C48A C47A H47A 109.1 . . ?
O8A C47A H47B 109.1 . . ?
C48A C47A H47B 109.1 . . ?
H47A C47A H47B 107.8 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C100 O100 Ba1A 130.1(7) . . ?
C100 O100 H100 124(8) . . ?
Ba1A O100 H100 69(8) . . ?
O100 C100 H10E 109.5 . . ?
O100 C100 H10C 109.5 . . ?
H10E C100 H10C 109.5 . . ?
O100 C100 H10D 109.5 . . ?
H10E C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
C200 O200 H200 109.5 . . ?
O200 C200 H20E 109.5 . . ?
O200 C200 H20C 109.5 . . ?
H20E C200 H20C 109.5 . . ?
O200 C200 H20D 109.5 . . ?
H20E C200 H20D 109.5 . . ?
H20C C200 H20D 109.5 . . ?
I2A' I3A I4A 169.7(3) . . ?
I2A' I3A I2A 8.4(4) . . ?
I4A I3A I2A 174.07(3) . . ?
I2B' I3B I4B 171.7(2) . . ?
I2B' I3B I2B 9.0(3) . . ?
I4B I3B I2B 173.12(2) . . ?
O2B Ba1B O7B 124.19(13) . . ?
O2B Ba1B O3B 58.69(11) . . ?
O7B Ba1B O3B 131.96(13) . . ?
O2B Ba1B O6B 118.13(12) . . ?
O7B Ba1B O6B 58.86(13) . . ?
O3B Ba1B O6B 169.13(14) . . ?
O2B Ba1B O300 133.72(19) . . ?
O7B Ba1B O300 101.91(18) . . ?
O3B Ba1B O300 94.88(17) . . ?
O6B Ba1B O300 80.35(18) . . ?
O2B Ba1B O5B 78.81(14) . . ?
O7B Ba1B O5B 112.92(13) . . ?
O3B Ba1B O5B 114.22(13) . . ?
O6B Ba1B O5B 55.47(13) . . ?
O300 Ba1B O5B 79.8(2) . . ?
O2B Ba1B O8B 83.72(14) . . ?
O7B Ba1B O8B 55.98(12) . . ?
O3B Ba1B O8B 79.27(14) . . ?
O6B Ba1B O8B 111.22(13) . . ?
O300 Ba1B O8B 131.6(2) . . ?
O5B Ba1B O8B 146.42(15) . . ?
O2B Ba1B O4B 111.09(12) . . ?
O7B Ba1B O4B 90.31(14) . . ?
O3B Ba1B O4B 54.77(12) . . ?
O6B Ba1B O4B 130.57(13) . . ?
O300 Ba1B O4B 68.7(2) . . ?
O5B Ba1B O4B 144.28(15) . . ?
O8B Ba1B O4B 69.04(15) . . ?
O2B Ba1B O1B 54.09(12) . . ?
O7B Ba1B O1B 74.98(13) . . ?
O3B Ba1B O1B 107.38(13) . . ?
O6B Ba1B O1B 74.91(14) . . ?
O300 Ba1B O1B 152.7(2) . . ?
O5B Ba1B O1B 76.80(16) . . ?
O8B Ba1B O1B 69.73(15) . . ?
O4B Ba1B O1B 137.48(16) . . ?
O2B Ba1B Cu1B 30.60(8) . . ?
O7B Ba1B Cu1B 144.23(9) . . ?
O3B Ba1B Cu1B 30.81(8) . . ?
O6B Ba1B Cu1B 142.30(9) . . ?
O300 Ba1B Cu1B 109.48(15) . . ?
O5B Ba1B Cu1B 89.60(9) . . ?
O8B Ba1B Cu1B 89.71(9) . . ?
O4B Ba1B Cu1B 85.58(9) . . ?
O1B Ba1B Cu1B 84.31(8) . . ?
O2B Ba1B Cu2B 133.35(8) . . ?
O7B Ba1B Cu2B 30.14(9) . . ?
O3B Ba1B Cu2B 159.78(9) . . ?
O6B Ba1B Cu2B 30.22(9) . . ?
O300 Ba1B Cu2B 84.81(15) . . ?
O5B Ba1B Cu2B 85.68(9) . . ?
O8B Ba1B Cu2B 85.81(9) . . ?
O4B Ba1B Cu2B 107.07(9) . . ?
O1B Ba1B Cu2B 79.65(8) . . ?
Cu1B Ba1B Cu2B 163.919(19) . . ?
O2B Ba1B H300 150.0(15) . . ?
O7B Ba1B H300 84.6(9) . . ?
O3B Ba1B H300 110.4(15) . . ?
O6B Ba1B H300 66.8(19) . . ?
O300 Ba1B H300 18.0(6) . . ?
O5B Ba1B H300 82(3) . . ?
O8B Ba1B H300 124(2) . . ?
O4B Ba1B H300 73(3) . . ?
O1B Ba1B H300 141.7(19) . . ?
Cu1B Ba1B H300 127.5(6) . . ?
Cu2B Ba1B H300 67.1(7) . . ?
O2B Cu1B O3B 86.91(17) . . ?
O2B Cu1B N1B 93.42(18) . . ?
O3B Cu1B N1B 176.8(2) . . ?
O2B Cu1B N2B 178.37(18) . . ?
O3B Cu1B N2B 94.53(18) . . ?
N1B Cu1B N2B 85.18(19) . . ?
O2B Cu1B Ba1B 45.33(11) . . ?
O3B Cu1B Ba1B 46.23(13) . . ?
N1B Cu1B Ba1B 132.78(14) . . ?
N2B Cu1B Ba1B 136.29(14) . . ?
O6B Cu2B O7B 86.96(18) . . ?
O6B Cu2B N4B 170.3(2) . . ?
O7B Cu2B N4B 94.47(19) . . ?
O6B Cu2B N3B 92.6(2) . . ?
O7B Cu2B N3B 165.8(2) . . ?
N4B Cu2B N3B 83.7(2) . . ?
O6B Cu2B I1B 94.60(14) . . ?
O7B Cu2B I1B 95.47(14) . . ?
N4B Cu2B I1B 94.81(14) . . ?
N3B Cu2B I1B 98.67(14) . . ?
O6B Cu2B Ba1B 45.25(13) . . ?
O7B Cu2B Ba1B 44.24(13) . . ?
N4B Cu2B Ba1B 138.19(14) . . ?
N3B Cu2B Ba1B 137.80(15) . . ?
I1B Cu2B Ba1B 85.13(3) . . ?
C9B N1B C10B 124.0(5) . . ?
C9B N1B Cu1B 124.9(4) . . ?
C10B N1B Cu1B 111.1(3) . . ?
C16B N2B C15B 121.3(5) . . ?
C16B N2B Cu1B 124.8(4) . . ?
C15B N2B Cu1B 112.7(3) . . ?
C33B N3B C34B 122.4(5) . . ?
C33B N3B Cu2B 124.3(4) . . ?
C34B N3B Cu2B 113.2(4) . . ?
C40B N4B C39B 124.1(5) . . ?
C40B N4B Cu2B 125.0(4) . . ?
C39B N4B Cu2B 110.8(4) . . ?
C3B O1B C2B 117.2(5) . . ?
C3B O1B Ba1B 120.2(3) . . ?
C2B O1B Ba1B 119.7(4) . . ?
C4B O2B Cu1B 124.2(3) . . ?
C4B O2B Ba1B 131.4(3) . . ?
Cu1B O2B Ba1B 104.06(15) . . ?
C18B O3B Cu1B 125.9(4) . . ?
C18B O3B Ba1B 128.4(4) . . ?
Cu1B O3B Ba1B 102.95(16) . . ?
C19B O4B C23B 118.6(5) . . ?
C19B O4B Ba1B 121.0(3) . . ?
C23B O4B Ba1B 119.1(4) . . ?
C27B O5B C26B 117.2(6) . . ?
C27B O5B Ba1B 120.5(4) . . ?
C26B O5B Ba1B 122.0(4) . . ?
C28B O6B Cu2B 126.5(4) . . ?
C28B O6B Ba1B 125.0(4) . . ?
Cu2B O6B Ba1B 104.53(18) . . ?
C42B O7B Cu2B 125.0(4) . . ?
C42B O7B Ba1B 129.3(4) . . ?
Cu2B O7B Ba1B 105.62(18) . . ?
C43B O8B C47B 118.8(5) . . ?
C43B O8B Ba1B 122.9(3) . . ?
C47B O8B Ba1B 118.0(4) . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C1B C2B O1B 114.9(11) . . ?
C1B C2B H2BA 108.5 . . ?
O1B C2B H2BA 108.5 . . ?
C1B C2B H2BB 108.5 . . ?
O1B C2B H2BB 108.5 . . ?
H2BA C2B H2BB 107.5 . . ?
O1B C3B C8B 125.0(5) . . ?
O1B C3B C4B 114.6(5) . . ?
C8B C3B C4B 120.4(5) . . ?
O2B C4B C5B 125.2(5) . . ?
O2B C4B C3B 116.6(4) . . ?
C5B C4B C3B 118.2(4) . . ?
C4B C5B C6B 120.7(5) . . ?
C4B C5B C9B 123.1(5) . . ?
C6B C5B C9B 116.0(5) . . ?
C7B C6B C5B 120.3(5) . . ?
C7B C6B H6BA 119.9 . . ?
C5B C6B H6BA 119.9 . . ?
C6B C7B C8B 119.2(5) . . ?
C6B C7B H7BA 120.4 . . ?
C8B C7B H7BA 120.4 . . ?
C3B C8B C7B 121.2(5) . . ?
C3B C8B H8BA 119.4 . . ?
C7B C8B H8BA 119.4 . . ?
N1B C9B C5B 125.1(5) . . ?
N1B C9B H9BA 117.5 . . ?
C5B C9B H9BA 117.5 . . ?
N1B C10B C15B 108.1(4) . . ?
N1B C10B C11B 116.9(5) . . ?
C15B C10B C11B 108.1(5) . . ?
N1B C10B H10B 107.8 . . ?
C15B C10B H10B 107.8 . . ?
C11B C10B H10B 107.8 . . ?
C12B C11B C10B 107.4(6) . . ?
C12B C11B H11C 110.2 . . ?
C10B C11B H11C 110.2 . . ?
C12B C11B H11D 110.2 . . ?
C10B C11B H11D 110.2 . . ?
H11C C11B H11D 108.5 . . ?
C13B C12B C11B 111.7(5) . . ?
C13B C12B H12C 109.3 . . ?
C11B C12B H12C 109.3 . . ?
C13B C12B H12D 109.3 . . ?
C11B C12B H12D 109.3 . . ?
H12C C12B H12D 107.9 . . ?
C12B C13B C14B 111.1(6) . . ?
C12B C13B H13C 109.4 . . ?
C14B C13B H13C 109.4 . . ?
C12B C13B H13D 109.4 . . ?
C14B C13B H13D 109.4 . . ?
H13C C13B H13D 108.0 . . ?
C15B C14B C13B 110.7(6) . . ?
C15B C14B H14C 109.5 . . ?
C13B C14B H14C 109.5 . . ?
C15B C14B H14D 109.5 . . ?
C13B C14B H14D 109.5 . . ?
H14C C14B H14D 108.1 . . ?
N2B C15B C14B 115.3(5) . . ?
N2B C15B C10B 108.1(4) . . ?
C14B C15B C10B 109.0(5) . . ?
N2B C15B H15B 108.1 . . ?
C14B C15B H15B 108.1 . . ?
C10B C15B H15B 108.1 . . ?
N2B C16B C17B 125.4(5) . . ?
N2B C16B H16B 117.3 . . ?
C17B C16B H16B 117.3 . . ?
C22B C17B C18B 120.4(6) . . ?
C22B C17B C16B 115.8(5) . . ?
C18B C17B C16B 123.9(5) . . ?
O3B C18B C17B 124.6(5) . . ?
O3B C18B C19B 117.6(5) . . ?
C17B C18B C19B 117.8(5) . . ?
O4B C19B C20B 124.9(5) . . ?
O4B C19B C18B 114.2(5) . . ?
C20B C19B C18B 120.9(6) . . ?
C19B C20B C21B 121.1(6) . . ?
C19B C20B H20B 119.5 . . ?
C21B C20B H20B 119.5 . . ?
C22B C21B C20B 119.4(6) . . ?
C22B C21B H21B 120.3 . . ?
C20B C21B H21B 120.3 . . ?
C21B C22B C17B 120.2(6) . . ?
C21B C22B H22B 119.9 . . ?
C17B C22B H22B 119.9 . . ?
O4B C23B C24B 112.5(8) . . ?
O4B C23B H23C 109.1 . . ?
C24B C23B H23C 109.1 . . ?
O4B C23B H23D 109.1 . . ?
C24B C23B H23D 109.1 . . ?
H23C C23B H23D 107.8 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B H25D 109.5 . . ?
C26B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C26B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
O5B C26B C25B 113.3(8) . . ?
O5B C26B H26B 108.9 . . ?
C25B C26B H26B 108.9 . . ?
O5B C26B H26C 108.9 . . ?
C25B C26B H26C 108.9 . . ?
H26B C26B H26C 107.7 . . ?
C32B C27B O5B 124.6(6) . . ?
C32B C27B C28B 122.1(7) . . ?
O5B C27B C28B 113.2(6) . . ?
O6B C28B C27B 119.1(6) . . ?
O6B C28B C29B 124.1(5) . . ?
C27B C28B C29B 116.7(6) . . ?
C30B C29B C28B 119.0(6) . . ?
C30B C29B C33B 117.8(6) . . ?
C28B C29B C33B 122.9(6) . . ?
C31B C30B C29B 121.1(6) . . ?
C31B C30B H30B 119.5 . . ?
C29B C30B H30B 119.5 . . ?
C30B C31B C32B 120.1(7) . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C27B C32B C31B 120.8(7) . . ?
C27B C32B H32B 119.6 . . ?
C31B C32B H32B 119.6 . . ?
N3B C33B C29B 125.2(6) . . ?
N3B C33B H33B 117.4 . . ?
C29B C33B H33B 117.4 . . ?
N3B C34B C35B 117.6(5) . . ?
N3B C34B C39B 105.8(4) . . ?
C35B C34B C39B 111.9(5) . . ?
N3B C34B H34B 107.0 . . ?
C35B C34B H34B 107.0 . . ?
C39B C34B H34B 107.0 . . ?
C34B C35B C36B 111.4(6) . . ?
C34B C35B H35C 109.4 . . ?
C36B C35B H35C 109.4 . . ?
C34B C35B H35D 109.4 . . ?
C36B C35B H35D 109.4 . . ?
H35C C35B H35D 108.0 . . ?
C35B C36B C37B 111.0(6) . . ?
C35B C36B H36C 109.4 . . ?
C37B C36B H36C 109.4 . . ?
C35B C36B H36D 109.4 . . ?
C37B C36B H36D 109.4 . . ?
H36C C36B H36D 108.0 . . ?
C38B C37B C36B 112.6(6) . . ?
C38B C37B H37C 109.1 . . ?
C36B C37B H37C 109.1 . . ?
C38B C37B H37D 109.1 . . ?
C36B C37B H37D 109.1 . . ?
H37C C37B H37D 107.8 . . ?
C39B C38B C37B 109.4(6) . . ?
C39B C38B H38C 109.8 . . ?
C37B C38B H38C 109.8 . . ?
C39B C38B H38D 109.8 . . ?
C37B C38B H38D 109.8 . . ?
H38C C38B H38D 108.2 . . ?
N4B C39B C38B 115.7(5) . . ?
N4B C39B C34B 106.4(4) . . ?
C38B C39B C34B 111.2(5) . . ?
N4B C39B H39B 107.7 . . ?
C38B C39B H39B 107.7 . . ?
C34B C39B H39B 107.7 . . ?
N4B C40B C41B 125.2(5) . . ?
N4B C40B H40B 117.4 . . ?
C41B C40B H40B 117.4 . . ?
C42B C41B C46B 120.9(6) . . ?
C42B C41B C40B 124.2(6) . . ?
C46B C41B C40B 114.9(6) . . ?
O7B C42B C41B 125.1(5) . . ?
O7B C42B C43B 116.9(5) . . ?
C41B C42B C43B 118.0(5) . . ?
C44B C43B O8B 124.3(5) . . ?
C44B C43B C42B 121.2(6) . . ?
O8B C43B C42B 114.5(5) . . ?
C43B C44B C45B 120.7(6) . . ?
C43B C44B H44B 119.6 . . ?
C45B C44B H44B 119.6 . . ?
C44B C45B C46B 119.3(6) . . ?
C44B C45B H45B 120.3 . . ?
C46B C45B H45B 120.3 . . ?
C45B C46B C41B 119.9(6) . . ?
C45B C46B H46B 120.0 . . ?
C41B C46B H46B 120.0 . . ?
O8B C47B C48B 112.9(6) . . ?
O8B C47B H47C 109.0 . . ?
C48B C47B H47C 109.0 . . ?
O8B C47B H47D 109.0 . . ?
C48B C47B H47D 109.0 . . ?
H47C C47B H47D 107.8 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C300 O300 Ba1B 136.6(8) . . ?
C300 O300 H300 120(8) . . ?
Ba1B O300 H300 80(8) . . ?
O300 C300 H30C 109.5 . . ?
O300 C300 H30D 109.5 . . ?
H30C C300 H30D 109.5 . . ?
O300 C300 H30E 109.5 . . ?
H30C C300 H30E 109.5 . . ?
H30D C300 H30E 109.5 . . ?
C400 O400 H400 109.5 . . ?
O400 C400 H40C 109.5 . . ?
O400 C400 H40D 109.5 . . ?
H40C C400 H40D 109.5 . . ?
O400 C400 H40E 109.5 . . ?
H40C C400 H40E 109.5 . . ?
H40D C400 H40E 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.773
_refine_diff_density_min         -2.325
_refine_diff_density_rms         0.185

# Attachment 'GQ78.CIF'

data_gq78
_database_code_depnum_ccdc_archive 'CCDC 753181'
#TrackingRef 'GQ78.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H28 Cu N2 O4), F6 P, H4 N'
_chemical_formula_sum            'C48 H60 Cu2 F6 N5 O8 P'
_chemical_formula_weight         1107.08
_chemical_absolute_configuration ad

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2
_symmetry_space_group_name_Hall  C2y

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

_cell_length_a                   14.248(3)
_cell_length_b                   17.705(4)
_cell_length_c                   9.7119(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.86(3)
_cell_angle_gamma                90.00
_cell_volume                     2318.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1148
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7460
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_process_details   '(Blessing 1951)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27866
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         30.50
_reflns_number_total             6989
_reflns_number_gt                6836
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Stoe IPDS'
_computing_cell_refinement       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0355P)^2^+1.6038P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(7)
_refine_ls_number_reflns         6989
_refine_ls_number_parameters     326
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.070141(9) 0.29097(2) 0.677168(14) 0.01444(4) Uani 1 1 d . . .
N1 N 0.15189(12) 0.36486(11) 0.62621(18) 0.0166(3) Uani 1 1 d . . .
N2 N 0.13667(12) 0.21741(10) 0.59591(17) 0.0164(3) Uani 1 1 d . . .
O1 O -0.11477(12) 0.43665(9) 0.85493(18) 0.0214(3) Uani 1 1 d . . .
O2 O -0.00277(12) 0.36285(10) 0.74270(18) 0.0197(3) Uani 1 1 d . . .
O3 O 0.00295(12) 0.21816(9) 0.75194(16) 0.0174(3) Uani 1 1 d . . .
O4 O -0.11040(12) 0.14337(9) 0.86294(17) 0.0215(3) Uani 1 1 d . . .
C1 C -0.23863(18) 0.41388(15) 0.9626(3) 0.0274(4) Uani 1 1 d . . .
H1A H -0.2741 0.3825 0.8788 0.041 Uiso 1 1 calc R . .
H1B H -0.2864 0.4374 1.0027 0.041 Uiso 1 1 calc R . .
H1C H -0.1927 0.3823 1.0373 0.041 Uiso 1 1 calc R . .
C4 C 0.00406(17) 0.43652(12) 0.7371(2) 0.0165(4) Uani 1 1 d . . .
C2 C -0.18117(15) 0.47460(13) 0.9151(2) 0.0202(4) Uani 1 1 d . . .
H2A H -0.2268 0.5077 0.8412 0.024 Uiso 1 1 calc R . .
H2B H -0.1436 0.5060 0.9993 0.024 Uiso 1 1 calc R . .
C3 C -0.05769(15) 0.47997(13) 0.7971(2) 0.0174(4) Uani 1 1 d . . .
C5 C 0.06939(14) 0.47557(15) 0.67900(19) 0.0169(4) Uani 1 1 d . . .
C6 C 0.06953(14) 0.55530(16) 0.6778(2) 0.0198(5) Uani 1 1 d . . .
H6A H 0.1118 0.5814 0.6357 0.024 Uiso 1 1 calc R . .
C7 C 0.00893(17) 0.59613(13) 0.7372(2) 0.0222(4) Uani 1 1 d . . .
H7A H 0.0103 0.6498 0.7371 0.027 Uiso 1 1 calc R . .
C8 C -0.05447(16) 0.55745(13) 0.7973(3) 0.0208(4) Uani 1 1 d . . .
H8A H -0.0957 0.5852 0.8388 0.025 Uiso 1 1 calc R . .
C9 C 0.14079(15) 0.43700(12) 0.6284(2) 0.0168(3) Uani 1 1 d . . .
H9A H 0.1834 0.4673 0.5935 0.020 Uiso 1 1 calc R . .
C10 C 0.23513(10) 0.32847(8) 0.59274(16) 0.0170(2) Uani 1 1 d . . .
H10A H 0.2866 0.3154 0.6874 0.020 Uiso 1 1 calc R . .
C11 C 0.28515(16) 0.37481(15) 0.5058(2) 0.0231(4) Uani 1 1 d . . .
H11A H 0.3115 0.4221 0.5585 0.028 Uiso 1 1 calc R . .
H11B H 0.2364 0.3884 0.4105 0.028 Uiso 1 1 calc R . .
C12 C 0.36985(12) 0.32905(10) 0.4824(2) 0.0266(3) Uani 1 1 d . . .
H12A H 0.4008 0.3586 0.4219 0.032 Uiso 1 1 calc R . .
H12B H 0.4211 0.3194 0.5776 0.032 Uiso 1 1 calc R . .
C13 C 0.33257(14) 0.25424(10) 0.4081(2) 0.0287(3) Uani 1 1 d . . .
H13A H 0.3894 0.2251 0.3983 0.034 Uiso 1 1 calc R . .
H13B H 0.2862 0.2641 0.3091 0.034 Uiso 1 1 calc R . .
C14 C 0.27986(16) 0.20742(15) 0.4929(3) 0.0247(4) Uani 1 1 d . . .
H14A H 0.2531 0.1606 0.4386 0.030 Uiso 1 1 calc R . .
H14B H 0.3273 0.1931 0.5886 0.030 Uiso 1 1 calc R . .
C15 C 0.19556(10) 0.25401(8) 0.51407(16) 0.0167(2) Uani 1 1 d . . .
H15A H 0.1491 0.2670 0.4154 0.020 Uiso 1 1 calc R . .
C16 C 0.12942(16) 0.14545(12) 0.6054(2) 0.0186(4) Uani 1 1 d . . .
H16A H 0.1673 0.1153 0.5619 0.022 Uiso 1 1 calc R . .
C17 C 0.06860(13) 0.10613(15) 0.67667(19) 0.0168(4) Uani 1 1 d . . .
C18 C 0.00768(16) 0.14472(12) 0.7421(2) 0.0154(3) Uani 1 1 d . . .
C19 C -0.05313(16) 0.10100(13) 0.8032(2) 0.0174(4) Uani 1 1 d . . .
C20 C -0.05037(17) 0.02264(13) 0.8013(2) 0.0216(4) Uani 1 1 d . . .
H20A H -0.0908 -0.0060 0.8429 0.026 Uiso 1 1 calc R . .
C21 C 0.01272(18) -0.01400(13) 0.7374(2) 0.0232(4) Uani 1 1 d . . .
H21A H 0.0153 -0.0676 0.7373 0.028 Uiso 1 1 calc R . .
C22 C 0.06972(15) 0.02589(17) 0.6761(2) 0.0209(5) Uani 1 1 d . . .
H22A H 0.1110 0.0000 0.6321 0.025 Uiso 1 1 calc R . .
C23 C -0.17774(16) 0.10391(13) 0.9204(2) 0.0218(4) Uani 1 1 d . . .
H23A H -0.1406 0.0702 1.0008 0.026 Uiso 1 1 calc R . .
H23B H -0.2243 0.0728 0.8435 0.026 Uiso 1 1 calc R . .
C24 C -0.23346(17) 0.16203(15) 0.9747(2) 0.0253(4) Uani 1 1 d . . .
H24A H -0.1864 0.1940 1.0474 0.038 Uiso 1 1 calc R . .
H24B H -0.2778 0.1368 1.0192 0.038 Uiso 1 1 calc R . .
H24C H -0.2727 0.1934 0.8932 0.038 Uiso 1 1 calc R . .
N3 N 0.0000 0.2934(2) 1.0000 0.0237(3) Uani 1 2 d SD . .
H3A H 0.0042(17) 0.2640(11) 0.927(2) 0.028 Uiso 1 1 d D . .
H3B H 0.0539(13) 0.3220(11) 1.036(2) 0.028 Uiso 1 1 d D . .
P1 P 0.5000 0.29112(7) 1.0000 0.02292(8) Uani 1 2 d S . .
F1 F 0.42306(12) 0.35499(10) 0.91805(19) 0.0399(4) Uani 1 1 d . . .
F2 F 0.45490(8) 0.29105(16) 1.13050(12) 0.0426(2) Uani 1 1 d . . .
F3 F 0.42238(16) 0.22759(12) 0.9194(2) 0.0524(5) Uani 1 1 d . . .

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
Cu1 0.01648(7) 0.01208(6) 0.01732(7) -0.00076(9) 0.00900(5) -0.00015(10)
N1 0.0171(6) 0.0164(6) 0.0186(6) -0.0008(5) 0.0088(5) -0.0009(5)
N2 0.0172(6) 0.0158(6) 0.0184(6) -0.0024(5) 0.0089(5) -0.0007(5)
O1 0.0241(7) 0.0150(7) 0.0318(8) -0.0004(5) 0.0180(6) 0.0019(5)
O2 0.0248(7) 0.0130(7) 0.0274(7) 0.0008(5) 0.0172(5) 0.0007(6)
O3 0.0228(6) 0.0102(7) 0.0226(6) 0.0002(5) 0.0121(5) -0.0010(5)
O4 0.0241(7) 0.0174(8) 0.0282(7) 0.0006(5) 0.0157(6) -0.0022(6)
C1 0.0244(9) 0.0279(11) 0.0377(10) -0.0004(8) 0.0208(8) -0.0021(8)
C4 0.0190(7) 0.0129(9) 0.0182(8) -0.0002(6) 0.0068(6) 0.0005(7)
C2 0.0177(8) 0.0201(9) 0.0252(9) -0.0025(7) 0.0101(7) 0.0041(7)
C3 0.0173(8) 0.0156(10) 0.0214(8) -0.0001(7) 0.0092(7) 0.0023(7)
C5 0.0213(10) 0.0135(11) 0.0178(9) 0.0011(6) 0.0089(8) 0.0001(7)
C6 0.0217(10) 0.0117(11) 0.0259(12) 0.0017(6) 0.0074(9) -0.0009(7)
C7 0.0238(9) 0.0128(9) 0.0316(10) -0.0009(7) 0.0112(8) 0.0025(7)
C8 0.0215(8) 0.0157(10) 0.0276(10) -0.0003(7) 0.0111(8) 0.0002(7)
C9 0.0186(7) 0.0151(8) 0.0185(7) -0.0009(6) 0.0084(6) -0.0026(6)
C10 0.0153(5) 0.0181(6) 0.0193(6) -0.0028(5) 0.0080(5) -0.0004(5)
C11 0.0220(9) 0.0212(10) 0.0316(9) -0.0006(7) 0.0162(8) -0.0014(7)
C12 0.0213(7) 0.0267(8) 0.0379(9) -0.0038(7) 0.0181(7) -0.0031(6)
C13 0.0295(8) 0.0280(8) 0.0384(9) -0.0074(7) 0.0242(7) -0.0024(7)
C14 0.0244(9) 0.0216(11) 0.0349(10) -0.0056(8) 0.0190(8) 0.0009(7)
C15 0.0177(6) 0.0183(6) 0.0167(6) -0.0022(5) 0.0092(5) -0.0012(5)
C16 0.0202(8) 0.0176(8) 0.0182(7) -0.0031(6) 0.0066(6) 0.0007(6)
C17 0.0171(9) 0.0137(11) 0.0187(9) -0.0013(6) 0.0046(7) -0.0005(6)
C18 0.0173(7) 0.0128(9) 0.0161(7) -0.0005(6) 0.0055(6) -0.0014(7)
C19 0.0190(8) 0.0138(9) 0.0191(8) 0.0000(7) 0.0060(7) 0.0001(7)
C20 0.0252(9) 0.0138(10) 0.0253(9) 0.0002(7) 0.0074(8) -0.0063(8)
C21 0.0284(10) 0.0128(10) 0.0273(10) -0.0033(7) 0.0077(8) -0.0001(7)
C22 0.0243(10) 0.0165(12) 0.0222(11) -0.0034(6) 0.0078(9) 0.0007(7)
C23 0.0205(9) 0.0218(9) 0.0243(9) 0.0016(8) 0.0091(7) -0.0044(8)
C24 0.0229(8) 0.0274(10) 0.0269(9) 0.0054(7) 0.0097(7) -0.0013(8)
N3 0.0376(8) 0.0172(7) 0.0203(6) 0.000 0.0151(6) 0.000
P1 0.0277(2) 0.01535(16) 0.0287(2) 0.000 0.01323(16) 0.000
F1 0.0371(8) 0.0316(9) 0.0483(9) 0.0060(7) 0.0100(7) 0.0089(7)
F2 0.0573(6) 0.0392(5) 0.0441(5) 0.0002(9) 0.0343(5) -0.0028(11)
F3 0.0594(12) 0.0386(11) 0.0657(12) -0.0237(8) 0.0292(10) -0.0256(9)

_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 O2 1.8792(17) . ?
Cu1 O3 1.8855(17) . ?
Cu1 N1 1.9199(18) . ?
Cu1 N2 1.9238(18) . ?
N1 C9 1.288(3) . ?
N1 C10 1.475(2) . ?
N2 C16 1.284(3) . ?
N2 C15 1.479(2) . ?
O1 C3 1.364(3) . ?
O1 C2 1.430(3) . ?
O2 C4 1.310(3) . ?
O3 C18 1.307(2) . ?
O4 C19 1.368(3) . ?
O4 C23 1.437(3) . ?
C1 C2 1.511(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 C5 1.415(3) . ?
C4 C3 1.427(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.372(3) . ?
C5 C6 1.412(3) . ?
C5 C9 1.438(3) . ?
C6 C7 1.386(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.403(3) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.511(3) . ?
C10 C15 1.5364(19) . ?
C10 H10A 1.0000 . ?
C11 C12 1.530(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.520(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.525(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 1.0000 . ?
C16 C17 1.450(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.407(3) . ?
C17 C22 1.421(3) . ?
C18 C19 1.426(3) . ?
C19 C20 1.388(3) . ?
C20 C21 1.405(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.351(4) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.496(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N3 H3A 0.897(15) . ?
N3 H3B 0.891(15) . ?
P1 F3 1.594(2) 2_657 ?
P1 F3 1.594(2) . ?
P1 F2 1.5956(10) 2_657 ?
P1 F2 1.5956(10) . ?
P1 F1 1.5969(19) 2_657 ?
P1 F1 1.5969(19) . ?

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
O2 Cu1 O3 85.84(4) . . ?
O2 Cu1 N1 94.23(8) . . ?
O3 Cu1 N1 172.33(7) . . ?
O2 Cu1 N2 175.58(8) . . ?
O3 Cu1 N2 94.25(8) . . ?
N1 Cu1 N2 86.28(5) . . ?
C9 N1 C10 123.25(17) . . ?
C9 N1 Cu1 125.71(15) . . ?
C10 N1 Cu1 110.92(12) . . ?
C16 N2 C15 123.12(18) . . ?
C16 N2 Cu1 125.48(16) . . ?
C15 N2 Cu1 111.36(12) . . ?
C3 O1 C2 117.74(18) . . ?
C4 O2 Cu1 127.12(15) . . ?
C18 O3 Cu1 127.39(15) . . ?
C19 O4 C23 117.57(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C4 C5 124.7(2) . . ?
O2 C4 C3 117.1(2) . . ?
C5 C4 C3 118.1(2) . . ?
O1 C2 C1 106.61(19) . . ?
O1 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O1 C3 C8 125.8(2) . . ?
O1 C3 C4 113.2(2) . . ?
C8 C3 C4 121.0(2) . . ?
C6 C5 C4 119.6(2) . . ?
C6 C5 C9 118.0(2) . . ?
C4 C5 C9 122.3(3) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C8 119.3(2) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C3 C8 C7 120.8(2) . . ?
C3 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
N1 C9 C5 125.5(2) . . ?
N1 C9 H9A 117.2 . . ?
C5 C9 H9A 117.2 . . ?
N1 C10 C11 116.36(15) . . ?
N1 C10 C15 107.00(12) . . ?
C11 C10 C15 110.57(13) . . ?
N1 C10 H10A 107.5 . . ?
C11 C10 H10A 107.5 . . ?
C15 C10 H10A 107.5 . . ?
C10 C11 C12 109.42(19) . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C11 111.13(15) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 112.00(16) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 109.00(19) . . ?
C15 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N2 C15 C14 116.36(16) . . ?
N2 C15 C10 106.83(12) . . ?
C14 C15 C10 110.66(14) . . ?
N2 C15 H15A 107.5 . . ?
C14 C15 H15A 107.5 . . ?
C10 C15 H15A 107.5 . . ?
N2 C16 C17 125.8(2) . . ?
N2 C16 H16A 117.1 . . ?
C17 C16 H16A 117.1 . . ?
C18 C17 C22 119.8(2) . . ?
C18 C17 C16 122.2(3) . . ?
C22 C17 C16 118.0(2) . . ?
O3 C18 C17 124.7(2) . . ?
O3 C18 C19 117.2(2) . . ?
C17 C18 C19 118.1(2) . . ?
O4 C19 C20 125.2(2) . . ?
O4 C19 C18 113.9(2) . . ?
C20 C19 C18 120.9(2) . . ?
C19 C20 C21 119.5(2) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C21 C22 C17 120.8(2) . . ?
C21 C22 H22A 119.6 . . ?
C17 C22 H22A 119.6 . . ?
O4 C23 C24 107.44(19) . . ?
O4 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O4 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H3A N3 H3B 111.7(18) . . ?
F3 P1 F3 90.25(18) 2_657 . ?
F3 P1 F2 89.76(12) 2_657 2_657 ?
F3 P1 F2 90.17(12) . 2_657 ?
F3 P1 F2 90.17(12) 2_657 . ?
F3 P1 F2 89.76(12) . . ?
F2 P1 F2 179.9(2) 2_657 . ?
F3 P1 F1 89.96(7) 2_657 2_657 ?
F3 P1 F1 179.30(15) . 2_657 ?
F2 P1 F1 90.49(11) 2_657 2_657 ?
F2 P1 F1 89.57(11) . 2_657 ?
F3 P1 F1 179.30(15) 2_657 . ?
F3 P1 F1 89.96(7) . . ?
F2 P1 F1 89.57(11) 2_657 . ?
F2 P1 F1 90.49(11) . . ?
F1 P1 F1 89.83(14) 2_657 . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.048

# Attachment 'gq67.cif'

data_gq67_123k
_database_code_depnum_ccdc_archive 'CCDC 753182'
#TrackingRef 'gq67.cif'

_audit_creation_date             09-05-26
_audit_creation_method           CRYSTALS_ver_12.86

_oxford_structure_analysis_title 'gq67_123k_0ma in C222(1)'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   15.3209(4)
_cell_length_b                   20.8764(4)
_cell_length_c                   6.7682(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2164.78(9)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21 '
_symmetry_space_group_name_Hall  'C 2c 2'
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
-x,y,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,z+1/2
-x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            4

# Given Formula = C28 H34 Cu1 N2 O8
# Dc = 1.81 Fooo = 988.00 Mu = 10.76 M = 295.07
# Found Formula = C24 H28 Cu1 N2 O4
# Dc = 1.45 FOOO = 988.00 Mu = 10.43 M = 236.02

_chemical_formula_sum            'C24 H28 Cu1 N2 O4'
_chemical_formula_moiety         'C24 H28 Cu N2 O4'
_chemical_compound_source        ?
_chemical_formula_weight         472.04

_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.18
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_max          0.28

_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             988
_exptl_absorpt_coefficient_mu    1.043

# Sheldrick geometric approximatio 0.80 0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.83
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            84063
_reflns_number_total             5070
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections with Friedels Law is 2837
# Number of reflections without Friedels Law is 5070
# Theoretical number of reflections is about 2540

_diffrn_reflns_theta_min         1.649
_diffrn_reflns_theta_max         35.869
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        35.869
_diffrn_measured_fraction_theta_full 0.998

_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_reflns_limit_h_min              -25
_reflns_limit_h_max              25
_reflns_limit_k_min              0
_reflns_limit_k_max              34
_reflns_limit_l_min              0
_reflns_limit_l_max              11

_oxford_diffrn_Wilson_B_factor   1.35
_oxford_diffrn_Wilson_scale      100.01

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.37
_refine_diff_density_max         1.21

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     0
_refine_ls_number_parameters     142
_oxford_refine_ls_R_factor_ref   0.0218
_refine_ls_wR_factor_ref         0.0231
_refine_ls_goodness_of_fit_ref   0.9826
_refine_ls_shift/su_max          0.003185

# The values computed from all data
_oxford_reflns_number_all        5061
_refine_ls_R_factor_all          0.0248
_refine_ls_wR_factor_all         0.0311

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                4839
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_gt          0.0240

_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_abs_structure_details 'Flack (1983), 2233 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.215 0.265 0.134 0.387E-01 0.107E-01
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Cu1 Cu 0.523322(6) 0.0000 0.0000 0.0160 1.0000 Uani S T . . . . .
O1 O 0.75571(4) 0.12695(3) 0.02879(10) 0.0246 1.0000 Uani . . . . . . .
O2 O 0.61276(3) 0.06212(2) 0.02007(11) 0.0196 1.0000 Uani . . . . . . .
N1 N 0.43063(4) 0.06213(3) -0.02793(9) 0.0190 1.0000 Uani . . . . . . .
C1 C 0.90836(6) 0.11200(5) 0.04376(18) 0.0362 1.0000 Uani . . . . . . .
C2 C 0.83646(5) 0.16097(4) 0.03187(13) 0.0264 1.0000 Uani . . . . . . .
C3 C 0.68086(5) 0.16215(3) 0.02323(12) 0.0202 1.0000 Uani . . . . . . .
C4 C 0.67697(5) 0.22834(4) 0.02413(15) 0.0260 1.0000 Uani . . . . . . .
C5 C 0.59573(6) 0.25961(4) 0.0151(2) 0.0291 1.0000 Uani . . . . . . .
C6 C 0.52042(5) 0.22439(3) 0.00307(18) 0.0253 1.0000 Uani . . . . . . .
C7 C 0.52237(4) 0.15650(3) 0.00125(15) 0.0187 1.0000 Uani . . . . . . .
C8 C 0.60308(4) 0.12388(3) 0.01544(15) 0.0172 1.0000 Uani . . . . . . .
C9 C 0.44025(4) 0.12349(4) -0.01979(14) 0.0203 1.0000 Uani . . . . . . .
C10 C 0.34553(5) 0.03058(4) -0.06307(11) 0.0208 1.0000 Uani . . . . . . .
C11 C 0.26451(5) 0.07096(4) -0.02290(15) 0.0277 1.0000 Uani . . . . . . .
C12 C 0.18335(6) 0.03048(6) -0.06266(17) 0.0355 1.0000 Uani . . . . . . .
H11 H 0.9639 0.1345 0.0461 0.0558 1.0000 Uiso R . . . . . .
H12 H 0.9082 0.0837 -0.0705 0.0564 1.0000 Uiso R . . . . . .
H13 H 0.9013 0.0875 0.1660 0.0561 1.0000 Uiso R . . . . . .
H21 H 0.8381 0.1888 0.1508 0.0336 1.0000 Uiso R . . . . . .
H22 H 0.8420 0.1873 -0.0868 0.0343 1.0000 Uiso R . . . . . .
H41 H 0.7306 0.2536 0.0327 0.0323 1.0000 Uiso R . . . . . .
H51 H 0.5927 0.3052 0.0214 0.0362 1.0000 Uiso R . . . . . .
H61 H 0.4642 0.2454 -0.0049 0.0316 1.0000 Uiso R . . . . . .
H91 H 0.3856 0.1473 -0.0325 0.0256 1.0000 Uiso R . . . . . .
H101 H 0.3423 0.0187 -0.2029 0.0310 1.0000 Uiso R . . . . . .
H111 H 0.2644 0.1088 -0.1125 0.0353 1.0000 Uiso R . . . . . .
H112 H 0.2642 0.0849 0.1120 0.0358 1.0000 Uiso R . . . . . .
H121 H 0.1303 0.0554 -0.0370 0.0443 1.0000 Uiso R . . . . . .
H122 H 0.1828 0.0182 -0.2044 0.0448 1.0000 Uiso R . . . . . .
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
Cu1 0.01197(4) 0.01911(4) 0.01688(5) 0.00056(6) 0.0000 0.0000
O1 0.01598(19) 0.0217(2) 0.0360(4) 0.0014(2) -0.0031(2) -0.00281(15)
O2 0.01498(17) 0.01746(18) 0.0262(3) 0.0004(2) -0.0011(2) 0.00057(13)
N1 0.01409(19) 0.0252(2) 0.0178(3) 0.0019(2) 0.00021(18) 0.00158(17)
C1 0.0186(3) 0.0345(4) 0.0555(7) 0.0008(4) -0.0062(3) -0.0046(3)
C2 0.0194(3) 0.0267(3) 0.0332(5) 0.0020(3) -0.0038(3) -0.0072(2)
C3 0.0202(2) 0.0196(2) 0.0207(4) 0.0008(2) -0.0017(2) -0.00111(18)
C4 0.0280(3) 0.0193(2) 0.0308(5) 0.0008(3) -0.0032(3) -0.0018(2)
C5 0.0319(3) 0.0195(3) 0.0358(5) -0.0006(4) -0.0015(4) 0.0018(2)
C6 0.0268(3) 0.0211(2) 0.0279(3) 0.0007(4) 0.0007(5) 0.0056(2)
C7 0.0189(2) 0.0202(2) 0.0172(2) 0.0007(3) 0.0009(4) 0.00313(17)
C8 0.0175(2) 0.0187(2) 0.0153(3) 0.0001(3) -0.0006(2) 0.00057(16)
C9 0.0171(2) 0.0250(3) 0.0187(4) 0.0009(3) 0.0003(2) 0.00445(18)
C10 0.0137(2) 0.0306(4) 0.0181(3) 0.0013(2) -0.0006(2) 0.0012(2)
C11 0.0147(2) 0.0365(3) 0.0318(4) 0.0030(3) 0.0005(3) 0.0046(2)
C12 0.0146(3) 0.0484(6) 0.0436(5) 0.0066(4) -0.0034(3) 0.0012(3)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10755(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 3_555 1.9326(6) yes
Cu1 . O2 3_555 1.8914(5) yes
Cu1 . O2 . 1.8914(5) yes
Cu1 . N1 . 1.9326(6) yes
O1 . C2 . 1.4267(9) yes
O1 . C3 . 1.3624(9) yes
O2 . C8 . 1.2982(8) yes
N1 . C9 . 1.2906(10) yes
N1 . C10 . 1.4799(10) yes
C1 . C2 . 1.5051(14) yes
C1 . H11 . 0.972 no
C1 . H12 . 0.974 no
C1 . H13 . 0.979 no
C2 . H21 . 0.993 no
C2 . H22 . 0.977 no
C3 . C4 . 1.3831(11) yes
C3 . C8 . 1.4357(9) yes
C4 . C5 . 1.4067(12) yes
C4 . H41 . 0.978 no
C5 . C6 . 1.3706(11) yes
C5 . H51 . 0.955 no
C6 . C7 . 1.4176(9) yes
C6 . H61 . 0.968 no
C7 . C8 . 1.4150(9) yes
C7 . C9 . 1.4416(10) yes
C9 . H91 . 0.977 no
C10 . C10 3_555 1.5361(16) yes
C10 . C11 . 1.5248(11) yes
C10 . H101 . 0.979 no
C11 . C12 . 1.5273(14) yes
C11 . H111 . 0.997 no
C11 . H112 . 0.958 no
C12 . C12 3_555 1.529(2) yes
C12 . H121 . 0.980 no
C12 . H122 . 0.993 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 3_555 Cu1 . O2 3_555 94.54(3) yes
N1 3_555 Cu1 . O2 . 170.21(3) yes
O2 3_555 Cu1 . O2 . 87.16(3) yes
N1 3_555 Cu1 . N1 . 85.41(4) yes
O2 3_555 Cu1 . N1 . 170.21(3) yes
O2 . Cu1 . N1 . 94.54(3) yes
C2 . O1 . C3 . 117.50(6) yes
Cu1 . O2 . C8 . 126.62(5) yes
Cu1 . N1 . C9 . 125.31(5) yes
Cu1 . N1 . C10 . 111.38(5) yes
C9 . N1 . C10 . 123.31(6) yes
C2 . C1 . H11 . 108.3 no
C2 . C1 . H12 . 111.6 no
H11 . C1 . H12 . 108.0 no
C2 . C1 . H13 . 108.7 no
H11 . C1 . H13 . 109.6 no
H12 . C1 . H13 . 110.7 no
C1 . C2 . O1 . 107.29(7) yes
C1 . C2 . H21 . 109.6 no
O1 . C2 . H21 . 109.0 no
C1 . C2 . H22 . 111.2 no
O1 . C2 . H22 . 110.1 no
H21 . C2 . H22 . 109.6 no
O1 . C3 . C4 . 125.10(7) yes
O1 . C3 . C8 . 113.55(6) yes
C4 . C3 . C8 . 121.35(7) yes
C3 . C4 . C5 . 120.11(7) yes
C3 . C4 . H41 . 120.2 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 119.90(7) yes
C4 . C5 . H51 . 120.3 no
C6 . C5 . H51 . 119.8 no
C5 . C6 . C7 . 121.26(6) yes
C5 . C6 . H61 . 120.6 no
C7 . C6 . H61 . 118.2 no
C6 . C7 . C8 . 119.94(6) yes
C6 . C7 . C9 . 117.41(6) yes
C8 . C7 . C9 . 122.64(6) yes
C3 . C8 . C7 . 117.39(6) yes
C3 . C8 . O2 . 117.19(6) yes
C7 . C8 . O2 . 125.41(6) yes
C7 . C9 . N1 . 125.34(6) yes
C7 . C9 . H91 . 120.8 no
N1 . C9 . H91 . 113.8 no
C10 3_555 C10 . N1 . 106.30(5) yes
C10 3_555 C10 . C11 . 111.13(6) yes
N1 . C10 . C11 . 116.26(7) yes
C10 3_555 C10 . H101 . 109.1 no
N1 . C10 . H101 . 108.2 no
C11 . C10 . H101 . 105.8 no
C10 . C11 . C12 . 108.99(8) yes
C10 . C11 . H111 . 109.3 no
C12 . C11 . H111 . 109.3 no
C10 . C11 . H112 . 110.0 no
C12 . C11 . H112 . 109.4 no
H111 . C11 . H112 . 109.9 no
C12 3_555 C12 . C11 . 111.26(7) yes
C12 3_555 C12 . H121 . 110.1 no
C11 . C12 . H121 . 110.5 no
C12 3_555 C12 . H122 . 108.7 no
C11 . C12 . H122 . 108.6 no
H121 . C12 . H122 . 107.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C10 . H101 . O2 5_654 138 0.98 2.43 3.2263(12) yes