# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Nathaniel Szymczak'
_publ_contact_author_email       nszym@umich.edu
loop_
_publ_author_name
C.Moore
N.Szymczak

data_cm1270
_database_code_depnum_ccdc_archive 'CCDC 868572'
#TrackingRef '- moore_szymczak_1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H50 Cu N4 O4, P F6, 1.5 (C2 H3 N)'
_chemical_formula_sum            'C48 H49.50 Cu F6 N8.50 O6 P'
_chemical_formula_weight         1049.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   14.3615(12)
_cell_length_b                   28.410(3)
_cell_length_c                   13.7532(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.017(8)
_cell_angle_gamma                90.00
_cell_volume                     5085.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    34090
_cell_measurement_theta_min      6.60
_cell_measurement_theta_max      61.90

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2172
_exptl_absorpt_coefficient_mu    1.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8338
_exptl_absorpt_correction_T_max  0.9116
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
The Rint value and theta(max) value are a reflection of the diffraction quality of the crystal, however the selection of the space group was based on systematic absences present in the diffraction data and provide unambiguous assignment of the space group.
;

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            83097
_diffrn_reflns_av_R_equivalents  0.1397
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         6.64
_diffrn_reflns_theta_max         63.77
_reflns_number_total             8170
_reflns_number_gt                4928
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_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          
;
There are a total equivalent of 1.5 acetonitrile lattice solvates per copper
complex disordered over 4 sites. These were modeled with partial occupancy
atoms with restraints employed (SAME/SADI/DELU/SIMU/ISOR) as needed to
retain chemicaly reasonable geometric and displacement parameters.

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^)+(0.1757P)^2^+2.3815P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8170
_refine_ls_number_parameters     706
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.2893
_refine_ls_wR_factor_gt          0.2558
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20142(5) 0.09555(3) 0.67401(6) 0.0523(2) Uani 1 1 d . . .
P1 P 0.46389(10) 0.08542(6) 0.34261(12) 0.0604(4) Uani 1 1 d . . .
F1 F 0.3847(3) 0.12474(16) 0.2738(4) 0.1166(16) Uani 1 1 d . . .
F2 F 0.5387(3) 0.10165(13) 0.2878(3) 0.0803(11) Uani 1 1 d . . .
F3 F 0.5185(3) 0.12188(13) 0.4379(3) 0.0887(12) Uani 1 1 d . . .
F4 F 0.3922(3) 0.06828(17) 0.3958(3) 0.1043(13) Uani 1 1 d . . .
F5 F 0.5464(2) 0.04719(12) 0.4058(3) 0.0732(10) Uani 1 1 d . . .
F6 F 0.4077(2) 0.04934(13) 0.2461(2) 0.0685(9) Uani 1 1 d . . .
N2 N 0.2811(3) 0.04698(15) 0.7773(3) 0.0492(11) Uani 1 1 d . . .
N5 N 0.0607(3) 0.0780(2) 1.0294(4) 0.0736(16) Uani 1 1 d . . .
N3 N 0.0863(3) 0.07285(16) 0.5424(3) 0.0518(11) Uani 1 1 d . . .
N6 N -0.2353(3) 0.12175(19) 0.6836(4) 0.0615(13) Uani 1 1 d . . .
N4 N 0.2593(3) 0.15781(16) 0.6706(3) 0.0513(11) Uani 1 1 d . . .
N7 N 0.0539(4) 0.25336(19) 0.9069(4) 0.0800(15) Uani 1 1 d . . .
N1 N 0.2932(3) 0.07314(17) 0.5895(4) 0.0599(12) Uani 1 1 d . . .
O1 O -0.0293(2) 0.03573(15) 0.8809(3) 0.0636(11) Uani 1 1 d . . .
O2 O 0.0642(3) 0.1155(2) 1.2190(4) 0.0963(16) Uani 1 1 d . . .
O3 O -0.1298(3) 0.17965(17) 0.6756(4) 0.0842(13) Uani 1 1 d . . .
O4 O -0.3731(3) 0.08695(17) 0.7633(3) 0.0766(13) Uani 1 1 d . . .
O5 O 0.1582(3) 0.19072(16) 0.9757(3) 0.0774(12) Uani 1 1 d . . .
O6 O -0.0983(3) 0.31303(18) 0.9062(3) 0.0896(14) Uani 1 1 d . . .
C10 C 0.2609(3) 0.02931(19) 0.8593(4) 0.0465(13) Uani 1 1 d . . .
C9 C 0.1749(3) 0.04608(18) 0.8718(4) 0.0435(12) Uani 1 1 d . . .
H9A H 0.1323 0.0691 0.8233 0.052 Uiso 1 1 calc R . .
C8 C 0.1513(3) 0.0304(2) 0.9505(4) 0.0500(14) Uani 1 1 d . . .
C7 C 0.2130(4) -0.0040(2) 1.0222(4) 0.0638(16) Uani 1 1 d . . .
H7A H 0.1971 -0.0143 1.0791 0.077 Uiso 1 1 calc R . .
C6 C 0.2963(4) -0.0229(2) 1.0112(4) 0.0631(16) Uani 1 1 d . . .
H6A H 0.3365 -0.0466 1.0594 0.076 Uiso 1 1 calc R . .
C5 C 0.3220(3) -0.0069(2) 0.9271(4) 0.0533(14) Uani 1 1 d . . .
C4 C 0.4033(4) -0.0246(2) 0.9075(5) 0.0632(17) Uani 1 1 d . . .
H4A H 0.4452 -0.0491 0.9511 0.076 Uiso 1 1 calc R . .
C3 C 0.4223(4) -0.0065(2) 0.8254(5) 0.0638(16) Uani 1 1 d . . .
H3A H 0.4773 -0.0185 0.8117 0.077 Uiso 1 1 calc R . .
C2 C 0.3607(4) 0.0297(2) 0.7619(4) 0.0544(14) Uani 1 1 d . . .
C1 C 0.3845(4) 0.0515(2) 0.6759(5) 0.0679(17) Uani 1 1 d . . .
H1A H 0.4380 0.0759 0.7084 0.082 Uiso 1 1 calc R . .
H1B H 0.4126 0.0270 0.6444 0.082 Uiso 1 1 calc R . .
C11 C 0.0540(4) 0.0480(2) 0.9537(4) 0.0575(15) Uani 1 1 d . . .
C12 C 0.1565(5) 0.0966(3) 1.1169(5) 0.091(2) Uani 1 1 d . . .
H12A H 0.2168 0.0793 1.1179 0.109 Uiso 1 1 calc R . .
H12B H 0.1647 0.1303 1.1042 0.109 Uiso 1 1 calc R . .
C13 C 0.1511(5) 0.0911(3) 1.2161(5) 0.100(3) Uani 1 1 d . . .
H13A H 0.2150 0.1033 1.2741 0.120 Uiso 1 1 calc R . .
H13B H 0.1460 0.0572 1.2296 0.120 Uiso 1 1 calc R . .
C14 C -0.0275(5) 0.0950(3) 1.1368(6) 0.104(3) Uani 1 1 d . . .
H14A H -0.0303 0.0611 1.1521 0.125 Uiso 1 1 calc R . .
H14B H -0.0888 0.1103 1.1383 0.125 Uiso 1 1 calc R . .
C15 C -0.0297(4) 0.1003(3) 1.0333(6) 0.100(3) Uani 1 1 d . . .
H15A H -0.0306 0.1342 1.0162 0.120 Uiso 1 1 calc R . .
H15B H -0.0929 0.0858 0.9790 0.120 Uiso 1 1 calc R . .
C25 C -0.0170(4) 0.0809(2) 0.5168(4) 0.0522(14) Uani 1 1 d . . .
C24 C -0.0431(4) 0.1047(2) 0.5902(4) 0.0534(14) Uani 1 1 d . . .
H24A H 0.0096 0.1153 0.6559 0.064 Uiso 1 1 calc R . .
C23 C -0.1435(4) 0.1129(2) 0.5690(4) 0.0618(16) Uani 1 1 d . . .
C22 C -0.2223(4) 0.0980(2) 0.4697(5) 0.0699(18) Uani 1 1 d . . .
H22A H -0.2923 0.1043 0.4537 0.084 Uiso 1 1 calc R . .
C21 C -0.1970(4) 0.0746(2) 0.3970(5) 0.0714(18) Uani 1 1 d . . .
H21A H -0.2499 0.0647 0.3306 0.086 Uiso 1 1 calc R . .
C20 C -0.0945(4) 0.0651(2) 0.4194(4) 0.0572(15) Uani 1 1 d . . .
C19 C -0.0617(5) 0.0394(2) 0.3493(5) 0.0698(17) Uani 1 1 d . . .
H19A H -0.1116 0.0273 0.2835 0.084 Uiso 1 1 calc R . .
C18 C 0.0380(5) 0.0325(2) 0.3758(4) 0.0627(16) Uani 1 1 d . . .
H18A H 0.0588 0.0162 0.3280 0.075 Uiso 1 1 calc R . .
C17 C 0.1127(4) 0.0494(2) 0.4745(4) 0.0544(14) Uani 1 1 d . . .
C16 C 0.2260(4) 0.0403(2) 0.5083(4) 0.0639(16) Uani 1 1 d . . .
H16A H 0.2422 0.0078 0.5368 0.077 Uiso 1 1 calc R . .
H16B H 0.2407 0.0423 0.4442 0.077 Uiso 1 1 calc R . .
C26 C -0.1680(4) 0.1407(2) 0.6474(5) 0.0639(17) Uani 1 1 d . . .
C27 C -0.2573(4) 0.1493(2) 0.7618(5) 0.0693(17) Uani 1 1 d . . .
H27A H -0.2552 0.1834 0.7472 0.083 Uiso 1 1 calc R . .
H27B H -0.2046 0.1428 0.8352 0.083 Uiso 1 1 calc R . .
C28 C -0.3622(4) 0.1363(3) 0.7535(5) 0.079(2) Uani 1 1 d . . .
H28A H -0.3743 0.1528 0.8105 0.095 Uiso 1 1 calc R . .
H28B H -0.4150 0.1471 0.6834 0.095 Uiso 1 1 calc R . .
C29 C -0.3607(4) 0.0628(2) 0.6791(4) 0.0662(16) Uani 1 1 d . . .
H29A H -0.4134 0.0736 0.6091 0.079 Uiso 1 1 calc R . .
H29B H -0.3703 0.0286 0.6853 0.079 Uiso 1 1 calc R . .
C30 C -0.2547(4) 0.0717(2) 0.6843(5) 0.0610(16) Uani 1 1 d . . .
H30A H -0.2022 0.0575 0.7505 0.073 Uiso 1 1 calc R . .
H30B H -0.2492 0.0566 0.6221 0.073 Uiso 1 1 calc R . .
C40 C 0.2501(4) 0.1970(2) 0.7227(4) 0.0519(14) Uani 1 1 d . . .
C39 C 0.1957(4) 0.1934(2) 0.7868(4) 0.0494(13) Uani 1 1 d . . .
H39A H 0.1699 0.1636 0.7947 0.059 Uiso 1 1 calc R . .
C38 C 0.1791(4) 0.2309(2) 0.8375(5) 0.0643(16) Uani 1 1 d . . .
C37 C 0.2207(6) 0.2747(3) 0.8274(6) 0.090(2) Uani 1 1 d . . .
H37A H 0.2106 0.3014 0.8634 0.108 Uiso 1 1 calc R . .
C36 C 0.2750(6) 0.2796(3) 0.7670(6) 0.095(2) Uani 1 1 d . . .
H36A H 0.3012 0.3095 0.7605 0.114 Uiso 1 1 calc R . .
C35 C 0.2925(5) 0.2400(2) 0.7138(5) 0.0709(17) Uani 1 1 d . . .
C34 C 0.3497(5) 0.2418(3) 0.6518(6) 0.084(2) Uani 1 1 d . . .
H34A H 0.3799 0.2705 0.6442 0.101 Uiso 1 1 calc R . .
C33 C 0.3611(4) 0.2023(2) 0.6036(5) 0.0710(17) Uani 1 1 d . . .
H33A H 0.4019 0.2028 0.5644 0.085 Uiso 1 1 calc R . .
C32 C 0.3122(4) 0.1601(2) 0.6113(4) 0.0583(15) Uani 1 1 d . . .
C31 C 0.3144(5) 0.1178(2) 0.5468(5) 0.0705(17) Uani 1 1 d . . .
H31A H 0.2628 0.1219 0.4719 0.085 Uiso 1 1 calc R . .
H31B H 0.3829 0.1156 0.5459 0.085 Uiso 1 1 calc R . .
C41 C 0.1296(5) 0.2236(2) 0.9116(5) 0.0728(18) Uani 1 1 d . . .
C42 C -0.0097(6) 0.2814(3) 0.8120(6) 0.100(2) Uani 1 1 d . . .
H42A H 0.0307 0.2892 0.7709 0.119 Uiso 1 1 calc R . .
H42B H -0.0702 0.2627 0.7649 0.119 Uiso 1 1 calc R . .
C43 C -0.0428(6) 0.3234(3) 0.8429(6) 0.100(2) Uani 1 1 d . . .
H43A H -0.0876 0.3412 0.7780 0.120 Uiso 1 1 calc R . .
H43B H 0.0175 0.3432 0.8850 0.120 Uiso 1 1 calc R . .
C44 C -0.0320(6) 0.2878(3) 1.0014(6) 0.109(3) Uani 1 1 d . . .
H44A H 0.0270 0.3081 1.0447 0.131 Uiso 1 1 calc R . .
H44B H -0.0704 0.2810 1.0450 0.131 Uiso 1 1 calc R . .
C45 C 0.0050(6) 0.2458(3) 0.9802(6) 0.102(2) Uani 1 1 d . . .
H45A H -0.0523 0.2232 0.9477 0.123 Uiso 1 1 calc R . .
H45B H 0.0557 0.2321 1.0483 0.123 Uiso 1 1 calc R . .
N100 N 0.4751(5) 0.3711(3) 0.4046(6) 0.093(3) Uani 0.75 1 d PD . .
C100 C 0.4367(5) 0.3647(3) 0.4603(6) 0.077(3) Uani 0.75 1 d PD . .
C101 C 0.3847(5) 0.3660(3) 0.5279(5) 0.062(2) Uani 0.75 1 d PD . .
H10A H 0.3901 0.3352 0.5619 0.093 Uiso 0.75 1 calc PR . .
H10B H 0.3122 0.3736 0.4851 0.093 Uiso 0.75 1 calc PR . .
H10C H 0.4159 0.3900 0.5833 0.093 Uiso 0.75 1 calc PR . .
N102 N 0.7795(11) 0.2012(5) 1.0185(14) 0.076(5) Uani 0.25 1 d PDU . .
C104 C 0.7286(13) 0.2329(5) 0.9831(17) 0.078(5) Uani 0.25 1 d PDU . .
C105 C 0.6687(17) 0.2740(6) 0.942(2) 0.087(6) Uani 0.25 1 d PDU . .
H10D H 0.6438 0.2748 0.8639 0.131 Uiso 0.25 1 calc PR . .
H10E H 0.7108 0.3019 0.9734 0.131 Uiso 0.25 1 calc PR . .
H10F H 0.6099 0.2737 0.9608 0.131 Uiso 0.25 1 calc PR . .
N101 N 0.7130(12) 0.3572(8) 0.6376(19) 0.129(7) Uani 0.25 1 d PDU A 1
C102 C 0.6811(16) 0.3368(10) 0.688(2) 0.129(7) Uani 0.25 1 d PDU A 1
C103 C 0.654(2) 0.3024(12) 0.747(3) 0.134(9) Uani 0.25 1 d PDU A 1
H10G H 0.6256 0.2746 0.7015 0.201 Uiso 0.25 1 calc PR A 1
H10H H 0.6025 0.3155 0.7682 0.201 Uiso 0.25 1 calc PR A 1
H10I H 0.7153 0.2933 0.8107 0.201 Uiso 0.25 1 calc PR A 1
N10A N 0.5866(14) 0.2606(5) 0.636(2) 0.103(8) Uani 0.25 1 d PD B 2
C12A C 0.6196(16) 0.2974(6) 0.6546(18) 0.089(10) Uani 0.25 1 d PD B 2
C11A C 0.679(2) 0.3393(7) 0.689(3) 0.097(10) Uani 0.25 1 d PD B 2
H11A H 0.7436 0.3322 0.7512 0.145 Uiso 0.25 1 calc PR B 2
H11B H 0.6403 0.3627 0.7097 0.145 Uiso 0.25 1 calc PR B 2
H11C H 0.6935 0.3518 0.6307 0.145 Uiso 0.25 1 calc PR B 2

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 0.0506(4) 0.0664(6) 0.0498(4) -0.0107(4) 0.0308(3) -0.0091(3)
P1 0.0500(7) 0.0689(11) 0.0587(8) -0.0079(7) 0.0196(6) 0.0128(7)
F1 0.087(3) 0.105(3) 0.127(3) 0.003(3) 0.015(2) 0.043(2)
F2 0.0666(19) 0.094(3) 0.072(2) 0.0016(19) 0.0208(16) -0.0118(18)
F3 0.114(3) 0.073(2) 0.072(2) -0.0227(19) 0.032(2) 0.004(2)
F4 0.104(2) 0.140(4) 0.104(2) -0.040(2) 0.079(2) -0.017(2)
F5 0.0590(16) 0.080(2) 0.069(2) -0.0038(18) 0.0154(15) 0.0163(16)
F6 0.0470(14) 0.098(3) 0.0590(17) -0.0216(17) 0.0205(13) -0.0083(16)
N2 0.0410(18) 0.060(3) 0.050(2) -0.015(2) 0.0219(17) -0.0058(19)
N5 0.042(2) 0.125(5) 0.055(3) -0.025(3) 0.0209(19) -0.001(3)
N3 0.053(2) 0.060(3) 0.049(2) -0.008(2) 0.0293(18) -0.012(2)
N6 0.043(2) 0.083(4) 0.059(3) -0.002(2) 0.0223(19) -0.004(2)
N4 0.0498(19) 0.060(3) 0.054(2) -0.006(2) 0.0321(18) -0.005(2)
N7 0.101(3) 0.081(4) 0.081(3) 0.032(3) 0.061(3) 0.048(3)
N1 0.065(2) 0.067(3) 0.062(3) -0.017(2) 0.041(2) -0.012(2)
O1 0.0423(16) 0.103(3) 0.0462(18) -0.004(2) 0.0197(15) -0.0029(19)
O2 0.069(2) 0.146(4) 0.077(3) -0.038(3) 0.034(2) -0.003(3)
O3 0.072(2) 0.093(3) 0.102(3) -0.026(3) 0.052(2) -0.022(2)
O4 0.070(2) 0.109(4) 0.063(2) -0.009(2) 0.0394(19) -0.016(2)
O5 0.109(3) 0.073(3) 0.069(2) 0.016(2) 0.056(2) 0.036(2)
O6 0.079(2) 0.115(4) 0.080(3) 0.032(3) 0.039(2) 0.045(3)
C10 0.039(2) 0.055(3) 0.041(3) -0.008(2) 0.012(2) -0.008(2)
C9 0.040(2) 0.048(3) 0.042(2) -0.005(2) 0.0162(19) -0.003(2)
C8 0.038(2) 0.073(4) 0.034(2) -0.004(2) 0.0107(19) -0.001(2)
C7 0.050(3) 0.090(5) 0.048(3) 0.004(3) 0.017(2) 0.000(3)
C6 0.050(3) 0.077(4) 0.048(3) 0.004(3) 0.007(2) -0.001(3)
C5 0.039(2) 0.063(4) 0.050(3) -0.016(3) 0.011(2) -0.009(2)
C4 0.045(3) 0.068(4) 0.061(3) -0.022(3) 0.008(2) 0.006(3)
C3 0.042(2) 0.078(4) 0.071(4) -0.028(3) 0.023(2) -0.002(3)
C2 0.041(2) 0.068(4) 0.054(3) -0.015(3) 0.019(2) -0.005(2)
C1 0.063(3) 0.078(4) 0.081(4) -0.021(3) 0.048(3) -0.008(3)
C11 0.045(2) 0.092(5) 0.039(3) 0.002(3) 0.021(2) -0.004(3)
C12 0.054(3) 0.152(7) 0.057(4) -0.024(4) 0.015(3) -0.001(4)
C13 0.060(3) 0.168(8) 0.065(4) -0.022(4) 0.020(3) 0.015(4)
C14 0.071(4) 0.165(8) 0.085(5) -0.011(5) 0.040(4) 0.002(5)
C15 0.046(3) 0.179(8) 0.074(4) -0.018(5) 0.025(3) 0.014(4)
C25 0.057(3) 0.057(4) 0.042(3) -0.003(2) 0.021(2) -0.015(2)
C24 0.042(2) 0.066(4) 0.049(3) -0.001(3) 0.017(2) -0.011(2)
C23 0.055(3) 0.074(4) 0.054(3) -0.005(3) 0.021(2) -0.019(3)
C22 0.051(3) 0.091(5) 0.063(4) -0.004(3) 0.020(3) -0.023(3)
C21 0.064(3) 0.091(5) 0.053(3) -0.008(3) 0.018(3) -0.034(3)
C20 0.067(3) 0.056(4) 0.047(3) -0.001(3) 0.024(2) -0.021(3)
C19 0.082(4) 0.076(4) 0.052(3) -0.011(3) 0.029(3) -0.039(3)
C18 0.090(4) 0.056(4) 0.049(3) -0.013(3) 0.036(3) -0.028(3)
C17 0.068(3) 0.052(4) 0.053(3) -0.004(3) 0.035(2) -0.011(3)
C16 0.081(3) 0.070(4) 0.056(3) -0.014(3) 0.045(3) -0.011(3)
C26 0.043(3) 0.078(5) 0.067(4) -0.010(3) 0.019(2) -0.012(3)
C27 0.052(3) 0.084(5) 0.072(4) -0.023(3) 0.025(3) -0.007(3)
C28 0.051(3) 0.121(6) 0.072(4) -0.009(4) 0.033(3) -0.003(3)
C29 0.061(3) 0.086(5) 0.057(3) -0.003(3) 0.030(3) -0.013(3)
C30 0.054(3) 0.072(4) 0.058(3) 0.002(3) 0.026(2) 0.000(3)
C40 0.052(2) 0.059(4) 0.051(3) -0.009(3) 0.028(2) -0.002(2)
C39 0.050(2) 0.058(4) 0.045(3) -0.004(2) 0.024(2) 0.003(2)
C38 0.069(3) 0.069(4) 0.060(3) 0.001(3) 0.033(3) 0.011(3)
C37 0.124(5) 0.081(5) 0.091(4) -0.018(4) 0.070(4) 0.001(4)
C36 0.126(5) 0.064(5) 0.121(5) -0.010(4) 0.077(5) -0.007(4)
C35 0.088(3) 0.061(4) 0.086(4) -0.017(3) 0.058(3) -0.016(3)
C34 0.091(4) 0.079(5) 0.106(5) -0.008(4) 0.064(4) -0.026(4)
C33 0.083(3) 0.072(4) 0.085(4) -0.012(3) 0.062(3) -0.020(3)
C32 0.060(3) 0.064(4) 0.066(3) -0.008(3) 0.042(2) -0.010(3)
C31 0.089(3) 0.078(4) 0.072(3) -0.017(3) 0.061(3) -0.017(3)
C41 0.094(4) 0.074(5) 0.068(3) 0.002(3) 0.052(3) 0.023(4)
C42 0.113(5) 0.114(6) 0.091(5) 0.024(4) 0.061(4) 0.043(5)
C43 0.113(5) 0.124(7) 0.084(4) 0.031(4) 0.062(4) 0.033(5)
C44 0.113(5) 0.147(8) 0.096(5) 0.037(5) 0.073(4) 0.051(5)
C45 0.140(5) 0.110(6) 0.098(4) 0.031(4) 0.090(4) 0.056(5)
N100 0.083(4) 0.130(7) 0.076(5) 0.004(5) 0.043(4) 0.005(5)
C100 0.061(4) 0.109(8) 0.045(4) 0.006(5) 0.007(4) -0.022(5)
C101 0.056(4) 0.064(5) 0.050(4) 0.008(4) 0.007(3) -0.009(4)
N102 0.068(9) 0.103(11) 0.074(11) -0.035(10) 0.045(8) 0.000(8)
C104 0.116(12) 0.060(11) 0.109(13) -0.012(11) 0.099(10) -0.009(8)
C105 0.136(15) 0.041(11) 0.133(17) -0.026(11) 0.104(13) -0.014(9)
N101 0.063(7) 0.113(12) 0.149(11) 0.010(10) -0.014(9) -0.001(11)
C102 0.079(9) 0.121(11) 0.141(11) 0.005(9) 0.001(9) 0.012(11)
C103 0.081(13) 0.139(16) 0.141(16) 0.017(12) 0.008(12) 0.023(13)
N10A 0.098(12) 0.067(15) 0.20(2) -0.006(15) 0.117(14) 0.006(12)
C12A 0.062(13) 0.16(3) 0.053(13) 0.013(17) 0.035(11) -0.010(17)
C11A 0.070(15) 0.11(2) 0.11(2) -0.075(19) 0.043(15) -0.022(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
Cu1 N4 1.964(4) . ?
Cu1 N2 1.964(4) . ?
Cu1 N3 1.974(4) . ?
Cu1 N1 2.188(4) . ?
P1 F5 1.571(3) . ?
P1 F4 1.572(4) . ?
P1 F1 1.590(4) . ?
P1 F3 1.593(4) . ?
P1 F6 1.599(3) . ?
P1 F2 1.619(4) . ?
N2 C2 1.342(6) . ?
N2 C10 1.372(6) . ?
N5 C11 1.317(7) . ?
N5 C15 1.466(8) . ?
N5 C12 1.491(7) . ?
N3 C17 1.327(7) . ?
N3 C25 1.390(6) . ?
N6 C26 1.371(7) . ?
N6 C30 1.450(8) . ?
N6 C27 1.468(7) . ?
N4 C32 1.330(6) . ?
N4 C40 1.360(7) . ?
N7 C41 1.356(8) . ?
N7 C45 1.467(8) . ?
N7 C42 1.471(8) . ?
N1 C16 1.463(7) . ?
N1 C1 1.481(7) . ?
N1 C31 1.482(8) . ?
O1 C11 1.241(6) . ?
O2 C13 1.442(8) . ?
O2 C14 1.447(8) . ?
O3 C26 1.224(7) . ?
O4 C29 1.421(7) . ?
O4 C28 1.423(8) . ?
O5 C41 1.231(7) . ?
O6 C43 1.437(8) . ?
O6 C44 1.444(8) . ?
C10 C9 1.400(7) . ?
C10 C5 1.416(7) . ?
C9 C8 1.341(7) . ?
C8 C7 1.403(7) . ?
C8 C11 1.501(7) . ?
C7 C6 1.377(8) . ?
C6 C5 1.429(8) . ?
C5 C4 1.397(7) . ?
C4 C3 1.369(9) . ?
C3 C2 1.395(8) . ?
C2 C1 1.497(8) . ?
C12 C13 1.407(10) . ?
C14 C15 1.419(10) . ?
C25 C24 1.391(8) . ?
C25 C20 1.405(7) . ?
C24 C23 1.365(7) . ?
C23 C22 1.420(7) . ?
C23 C26 1.492(9) . ?
C22 C21 1.373(9) . ?
C21 C20 1.398(8) . ?
C20 C19 1.437(9) . ?
C19 C18 1.335(8) . ?
C18 C17 1.412(7) . ?
C17 C16 1.513(8) . ?
C27 C28 1.509(8) . ?
C29 C30 1.514(7) . ?
C40 C35 1.396(8) . ?
C40 C39 1.407(7) . ?
C39 C38 1.348(8) . ?
C38 C37 1.412(10) . ?
C38 C41 1.484(9) . ?
C37 C36 1.366(10) . ?
C36 C35 1.420(9) . ?
C35 C34 1.413(9) . ?
C34 C33 1.347(9) . ?
C33 C32 1.415(8) . ?
C32 C31 1.503(8) . ?
C42 C43 1.415(11) . ?
C44 C45 1.385(10) . ?
N100 C100 1.133(9) . ?
C100 C101 1.417(10) . ?
N102 C104 1.131(11) . ?
C104 C105 1.418(12) . ?
N101 C102 1.136(12) . ?
C102 C103 1.424(12) . ?
N10A C12A 1.130(11) . ?
C12A C11A 1.422(12) . ?

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
N4 Cu1 N2 121.81(16) . . ?
N4 Cu1 N3 118.13(18) . . ?
N2 Cu1 N3 116.10(18) . . ?
N4 Cu1 N1 83.86(17) . . ?
N2 Cu1 N1 83.26(17) . . ?
N3 Cu1 N1 82.95(17) . . ?
F5 P1 F4 91.0(2) . . ?
F5 P1 F1 176.0(3) . . ?
F4 P1 F1 92.9(3) . . ?
F5 P1 F3 90.04(19) . . ?
F4 P1 F3 90.6(2) . . ?
F1 P1 F3 90.7(2) . . ?
F5 P1 F6 90.78(19) . . ?
F4 P1 F6 89.3(2) . . ?
F1 P1 F6 88.5(2) . . ?
F3 P1 F6 179.2(2) . . ?
F5 P1 F2 87.7(2) . . ?
F4 P1 F2 178.5(2) . . ?
F1 P1 F2 88.3(2) . . ?
F3 P1 F2 90.3(2) . . ?
F6 P1 F2 89.84(18) . . ?
C2 N2 C10 119.1(4) . . ?
C2 N2 Cu1 114.7(4) . . ?
C10 N2 Cu1 126.2(3) . . ?
C11 N5 C15 122.7(5) . . ?
C11 N5 C12 127.0(5) . . ?
C15 N5 C12 110.2(5) . . ?
C17 N3 C25 119.8(4) . . ?
C17 N3 Cu1 115.5(3) . . ?
C25 N3 Cu1 124.7(3) . . ?
C26 N6 C30 123.6(5) . . ?
C26 N6 C27 117.4(5) . . ?
C30 N6 C27 114.7(5) . . ?
C32 N4 C40 119.4(5) . . ?
C32 N4 Cu1 114.6(4) . . ?
C40 N4 Cu1 126.0(3) . . ?
C41 N7 C45 118.9(5) . . ?
C41 N7 C42 124.2(5) . . ?
C45 N7 C42 113.1(5) . . ?
C16 N1 C1 114.9(5) . . ?
C16 N1 C31 115.1(4) . . ?
C1 N1 C31 114.3(4) . . ?
C16 N1 Cu1 103.9(3) . . ?
C1 N1 Cu1 102.9(3) . . ?
C31 N1 Cu1 103.5(3) . . ?
C13 O2 C14 107.3(5) . . ?
C29 O4 C28 110.0(5) . . ?
C43 O6 C44 109.2(5) . . ?
N2 C10 C9 118.7(4) . . ?
N2 C10 C5 121.3(4) . . ?
C9 C10 C5 120.0(5) . . ?
C8 C9 C10 121.6(5) . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 C11 118.0(5) . . ?
C7 C8 C11 122.0(5) . . ?
C6 C7 C8 121.0(5) . . ?
C7 C6 C5 119.8(5) . . ?
C4 C5 C10 118.0(5) . . ?
C4 C5 C6 124.4(5) . . ?
C10 C5 C6 117.7(5) . . ?
C3 C4 C5 119.9(5) . . ?
C4 C3 C2 119.8(5) . . ?
N2 C2 C3 121.9(5) . . ?
N2 C2 C1 117.9(5) . . ?
C3 C2 C1 120.2(5) . . ?
N1 C1 C2 112.7(4) . . ?
O1 C11 N5 122.8(5) . . ?
O1 C11 C8 118.4(5) . . ?
N5 C11 C8 118.7(4) . . ?
C13 C12 N5 109.4(6) . . ?
C12 C13 O2 112.2(6) . . ?
C15 C14 O2 111.5(6) . . ?
C14 C15 N5 110.3(6) . . ?
N3 C25 C24 118.8(4) . . ?
N3 C25 C20 121.2(5) . . ?
C24 C25 C20 120.0(5) . . ?
C23 C24 C25 120.9(5) . . ?
C24 C23 C22 119.6(6) . . ?
C24 C23 C26 119.1(5) . . ?
C22 C23 C26 121.1(5) . . ?
C21 C22 C23 119.8(5) . . ?
C22 C21 C20 120.8(5) . . ?
C21 C20 C25 118.9(5) . . ?
C21 C20 C19 124.3(5) . . ?
C25 C20 C19 116.8(5) . . ?
C18 C19 C20 120.6(5) . . ?
C19 C18 C17 120.2(6) . . ?
N3 C17 C18 121.4(5) . . ?
N3 C17 C16 117.4(4) . . ?
C18 C17 C16 121.2(5) . . ?
N1 C16 C17 113.7(5) . . ?
O3 C26 N6 122.0(6) . . ?
O3 C26 C23 119.8(5) . . ?
N6 C26 C23 118.2(5) . . ?
N6 C27 C28 109.3(5) . . ?
O4 C28 C27 112.4(5) . . ?
O4 C29 C30 110.6(5) . . ?
N6 C30 C29 110.8(5) . . ?
N4 C40 C35 121.8(5) . . ?
N4 C40 C39 118.5(5) . . ?
C35 C40 C39 119.7(5) . . ?
C38 C39 C40 122.3(5) . . ?
C39 C38 C37 118.1(6) . . ?
C39 C38 C41 119.1(6) . . ?
C37 C38 C41 122.4(6) . . ?
C36 C37 C38 121.5(7) . . ?
C37 C36 C35 120.4(7) . . ?
C40 C35 C34 118.0(6) . . ?
C40 C35 C36 118.0(6) . . ?
C34 C35 C36 124.0(6) . . ?
C33 C34 C35 119.4(6) . . ?
C34 C33 C32 120.1(6) . . ?
N4 C32 C33 121.2(5) . . ?
N4 C32 C31 118.8(5) . . ?
C33 C32 C31 119.9(5) . . ?
N1 C31 C32 113.1(4) . . ?
O5 C41 N7 121.7(6) . . ?
O5 C41 C38 119.1(5) . . ?
N7 C41 C38 119.2(6) . . ?
C43 C42 N7 110.5(6) . . ?
C42 C43 O6 110.6(7) . . ?
C45 C44 O6 113.7(6) . . ?
C44 C45 N7 110.9(6) . . ?
N100 C100 C101 169.2(11) . . ?
N102 C104 C105 177(2) . . ?
N101 C102 C103 167(3) . . ?
N10A C12A C11A 169(3) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        63.77
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.093

# Attachment '- moore_szymczak_2.cif'

data_c2c
_database_code_depnum_ccdc_archive 'CCDC 868573'
#TrackingRef '- moore_szymczak_2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H55.50 Cl2 Cu N10.50 O14'
_chemical_formula_sum            'C52 H55.50 Cl2 Cu N10.50 O14'
_chemical_formula_weight         1186.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   23.7111(4)
_cell_length_b                   17.7456(3)
_cell_length_c                   26.3160(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.050(7)
_cell_angle_gamma                90.00
_cell_volume                     10586.3(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    85
_cell_measurement_reflns_used    60749
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      68.30

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4488.00
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      85
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.629
_diffrn_standards_number         73479
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            73479
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         68.25
_reflns_number_total             9671
_reflns_number_gt                8902
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_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^)+(0.0389P)^2^+19.3931P] 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_number_reflns         9671
_refine_ls_number_parameters     745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.187664(10) 0.568144(14) 0.200590(10) 0.01563(8) Uani 1 1 d . . .
Cl1 Cl 0.033390(18) 0.38550(2) 0.139343(17) 0.02087(10) Uani 1 1 d . . .
Cl2 Cl 0.083344(18) 0.71328(2) 0.361370(17) 0.01922(10) Uani 1 1 d . . .
O1 O 0.37059(6) 0.35175(8) 0.30493(5) 0.0283(3) Uani 1 1 d . . .
O2 O 0.52516(6) 0.47366(8) 0.44049(6) 0.0280(3) Uani 1 1 d . . .
O3 O 0.39907(6) 0.59023(8) 0.13526(6) 0.0287(3) Uani 1 1 d . . .
O5 O 0.26244(6) 0.34602(8) 0.09286(6) 0.0273(3) Uani 1 1 d . . .
C43 C 0.12171(10) 0.17845(13) 0.07001(11) 0.0398(6) Uani 1 1 d . . .
H43A H 0.1283 0.2000 0.1051 0.048 Uiso 1 1 calc R . .
H43B H 0.0813 0.1606 0.0580 0.048 Uiso 1 1 calc R . .
O100 O 0.00256(7) 0.34110(10) 0.16776(7) 0.0468(4) Uani 1 1 d . . .
O104 O 0.10610(7) 0.78389(9) 0.34940(7) 0.0378(4) Uani 1 1 d . . .
O103 O 0.04209(7) 0.34336(10) 0.09551(7) 0.0412(4) Uani 1 1 d . . .
O102 O -0.00016(7) 0.45239(9) 0.11924(6) 0.0359(4) Uani 1 1 d . . .
O105 O 0.05799(6) 0.72322(9) 0.40426(6) 0.0301(3) Uani 1 1 d . . .
O106 O 0.03859(6) 0.68675(8) 0.31487(5) 0.0262(3) Uani 1 1 d . . .
O107 O 0.13043(6) 0.65908(9) 0.37612(6) 0.0304(3) Uani 1 1 d . . .
O101 O 0.08982(6) 0.40787(8) 0.17461(5) 0.0252(3) Uani 1 1 d . . .
N1 N 0.12229(6) 0.62905(8) 0.21192(6) 0.0174(3) Uani 1 1 d . . .
N2 N 0.17697(6) 0.51462(8) 0.27110(6) 0.0177(3) Uani 1 1 d . . .
N3 N 0.22766(6) 0.67810(8) 0.21470(6) 0.0159(3) Uani 1 1 d . . .
N4 N 0.12824(6) 0.55658(8) 0.12464(6) 0.0158(3) Uani 1 1 d . . .
N6 N 0.37966(8) 0.68700(10) 0.07731(7) 0.0268(4) Uani 1 1 d . . .
N5 N 0.41719(7) 0.40694(9) 0.38361(6) 0.0217(3) Uani 1 1 d . . .
N7 N 0.19224(7) 0.26307(9) 0.04994(6) 0.0204(3) Uani 1 1 d . . .
C1 C 0.08391(8) 0.57541(10) 0.22962(8) 0.0203(4) Uani 1 1 d . . .
H1A H 0.0623 0.5442 0.2000 0.024 Uiso 1 1 calc R . .
H1B H 0.0557 0.6028 0.2428 0.024 Uiso 1 1 calc R . .
C2 C 0.12223(8) 0.52698(10) 0.27297(8) 0.0194(4) Uani 1 1 d . . .
C3 C 0.10008(9) 0.49819(11) 0.31336(8) 0.0231(4) Uani 1 1 d . . .
H3A H 0.0612 0.5071 0.3126 0.028 Uiso 1 1 calc R . .
C4 C 0.13639(9) 0.45720(11) 0.35341(8) 0.0255(4) Uani 1 1 d . . .
H4A H 0.1226 0.4383 0.3805 0.031 Uiso 1 1 calc R . .
C5 C 0.19523(9) 0.44351(11) 0.35361(8) 0.0218(4) Uani 1 1 d . . .
C6 C 0.23559(9) 0.40123(12) 0.39397(8) 0.0283(4) Uani 1 1 d . . .
H6A H 0.2240 0.3836 0.4227 0.034 Uiso 1 1 calc R . .
C7 C 0.29101(9) 0.38592(12) 0.39149(8) 0.0273(4) Uani 1 1 d . . .
H7A H 0.3165 0.3570 0.4178 0.033 Uiso 1 1 calc R . .
C8 C 0.30973(8) 0.41411(10) 0.34881(7) 0.0205(4) Uani 1 1 d . . .
C9 C 0.27248(8) 0.45770(11) 0.31039(7) 0.0194(4) Uani 1 1 d . . .
H9 H 0.2844(10) 0.4794(12) 0.2841(9) 0.020(5) Uiso 1 1 d . . .
C10 C 0.21433(8) 0.47261(10) 0.31106(7) 0.0182(4) Uani 1 1 d . . .
C11 C 0.36868(8) 0.38999(10) 0.34335(7) 0.0207(4) Uani 1 1 d . . .
C12 C 0.41929(8) 0.46307(11) 0.42479(7) 0.0220(4) Uani 1 1 d . . .
H12A H 0.4227 0.4379 0.4583 0.026 Uiso 1 1 calc R . .
H12B H 0.3831 0.4922 0.4152 0.026 Uiso 1 1 calc R . .
C13 C 0.47124(8) 0.51488(11) 0.43093(8) 0.0234(4) Uani 1 1 d . . .
H13A H 0.4651 0.5448 0.3989 0.028 Uiso 1 1 calc R . .
H13B H 0.4741 0.5491 0.4603 0.028 Uiso 1 1 calc R . .
C14 C 0.52262(9) 0.42718(13) 0.39537(8) 0.0291(4) Uani 1 1 d . . .
H14A H 0.5600 0.4013 0.4009 0.035 Uiso 1 1 calc R . .
H14B H 0.5160 0.4585 0.3639 0.035 Uiso 1 1 calc R . .
C15 C 0.47383(8) 0.37042(11) 0.38700(8) 0.0246(4) Uani 1 1 d . . .
H15A H 0.4704 0.3427 0.3545 0.030 Uiso 1 1 calc R . .
H15B H 0.4833 0.3348 0.4162 0.030 Uiso 1 1 calc R . .
C16 C 0.14784(8) 0.68640(10) 0.25347(8) 0.0193(4) Uani 1 1 d . . .
H16A H 0.1536 0.6644 0.2884 0.023 Uiso 1 1 calc R . .
H16B H 0.1207 0.7283 0.2497 0.023 Uiso 1 1 calc R . .
C17 C 0.20591(8) 0.71447(10) 0.24876(7) 0.0169(4) Uani 1 1 d . . .
C18 C 0.23478(8) 0.77528(10) 0.28027(7) 0.0186(4) Uani 1 1 d . . .
H18A H 0.2185 0.7980 0.3046 0.022 Uiso 1 1 calc R . .
C19 C 0.28689(8) 0.80017(10) 0.27449(7) 0.0194(4) Uani 1 1 d . . .
H19A H 0.3073 0.8391 0.2957 0.023 Uiso 1 1 calc R . .
C20 C 0.30997(8) 0.76637(10) 0.23585(7) 0.0173(4) Uani 1 1 d . . .
C21 C 0.36221(8) 0.79179(11) 0.22575(7) 0.0204(4) Uani 1 1 d . . .
H21A H 0.3828 0.8324 0.2448 0.024 Uiso 1 1 calc R . .
C22 C 0.38269(8) 0.75705(11) 0.18817(8) 0.0214(4) Uani 1 1 d . . .
H22A H 0.4172 0.7738 0.1819 0.026 Uiso 1 1 calc R . .
C23 C 0.35126(8) 0.69558(10) 0.15889(7) 0.0186(4) Uani 1 1 d . . .
C24 C 0.29984(8) 0.67085(10) 0.16712(7) 0.0174(4) Uani 1 1 d . . .
H24 H 0.2774(10) 0.6331(13) 0.1468(9) 0.021(5) Uiso 1 1 d . . .
C25 C 0.27869(7) 0.70506(10) 0.20608(7) 0.0159(3) Uani 1 1 d . . .
C26 C 0.37776(8) 0.65264(11) 0.12237(8) 0.0206(4) Uani 1 1 d . . .
C27 C 0.34148(11) 0.74967(13) 0.05275(9) 0.0351(5) Uani 1 1 d . . .
H27A H 0.3294 0.7772 0.0797 0.042 Uiso 1 1 calc R . .
H27B H 0.3063 0.7305 0.0269 0.042 Uiso 1 1 calc R . .
C28 C 0.37400(15) 0.80162(15) 0.02579(12) 0.0510(7) Uani 1 1 d . . .
H28A H 0.3476 0.8409 0.0070 0.061 Uiso 1 1 calc R . .
H28B H 0.4065 0.8254 0.0523 0.061 Uiso 1 1 calc R . .
C29 C 0.43824(14) 0.70625(14) 0.01771(12) 0.0498(7) Uani 1 1 d . . .
H29A H 0.4686 0.7313 0.0455 0.060 Uiso 1 1 calc R . .
H29B H 0.4570 0.6818 -0.0061 0.060 Uiso 1 1 calc R . .
C30 C 0.40755(10) 0.64853(12) 0.04185(9) 0.0321(5) Uani 1 1 d . . .
H30A H 0.3780 0.6223 0.0141 0.039 Uiso 1 1 calc R . .
H30B H 0.4358 0.6118 0.0616 0.039 Uiso 1 1 calc R . .
C31 C 0.09107(8) 0.66455(10) 0.16025(8) 0.0195(4) Uani 1 1 d . . .
H31A H 0.1115 0.7103 0.1557 0.023 Uiso 1 1 calc R . .
H31B H 0.0514 0.6781 0.1600 0.023 Uiso 1 1 calc R . .
C32 C 0.08841(8) 0.61144(10) 0.11513(7) 0.0180(4) Uani 1 1 d . . .
C33 C 0.04669(8) 0.62250(10) 0.06527(8) 0.0206(4) Uani 1 1 d . . .
H33A H 0.0181 0.6598 0.0608 0.025 Uiso 1 1 calc R . .
C34 C 0.04850(8) 0.57821(10) 0.02353(8) 0.0207(4) Uani 1 1 d . . .
H34A H 0.0225 0.5867 -0.0101 0.025 Uiso 1 1 calc R . .
C35 C 0.09021(8) 0.51912(10) 0.03175(7) 0.0179(4) Uani 1 1 d . . .
C36 C 0.09454(8) 0.47026(11) -0.00956(7) 0.0202(4) Uani 1 1 d . . .
H36A H 0.0713 0.4792 -0.0442 0.024 Uiso 1 1 calc R . .
C37 C 0.13230(8) 0.41031(11) 0.00078(7) 0.0197(4) Uani 1 1 d . . .
H37A H 0.1350 0.3789 -0.0267 0.024 Uiso 1 1 calc R . .
C38 C 0.16733(7) 0.39630(10) 0.05372(7) 0.0168(4) Uani 1 1 d . . .
C39 C 0.16554(7) 0.44413(10) 0.09396(7) 0.0161(3) Uani 1 1 d . . .
H39 H 0.1889(10) 0.4336(12) 0.1287(9) 0.019(5) Uiso 1 1 d . . .
C40 C 0.12812(7) 0.50758(10) 0.08396(7) 0.0161(3) Uani 1 1 d . . .
C41 C 0.21084(8) 0.33269(10) 0.06734(7) 0.0177(4) Uani 1 1 d . . .
C42 C 0.13067(9) 0.23870(11) 0.03227(9) 0.0277(4) Uani 1 1 d . . .
H42A H 0.1212 0.2187 -0.0035 0.033 Uiso 1 1 calc R . .
H42B H 0.1049 0.2812 0.0321 0.033 Uiso 1 1 calc R . .
C44 C 0.22040(10) 0.14155(12) 0.09325(9) 0.0312(5) Uani 1 1 d . . .
H44A H 0.2469 0.0991 0.0961 0.037 Uiso 1 1 calc R . .
H44B H 0.2266 0.1623 0.1286 0.037 Uiso 1 1 calc R . .
C45 C 0.23444(9) 0.20085(11) 0.05751(9) 0.0263(4) Uani 1 1 d . . .
H45A H 0.2741 0.2197 0.0733 0.032 Uiso 1 1 calc R . .
H45B H 0.2326 0.1787 0.0234 0.032 Uiso 1 1 calc R . .
O4 O 0.39629(11) 0.76025(11) -0.01104(8) 0.0582(6) Uani 1 1 d . . .
C46 C 0.29776(8) 0.48408(10) 0.18934(7) 0.0171(4) Uani 1 1 d . . .
C47 C 0.35149(8) 0.44665(11) 0.18791(8) 0.0218(4) Uani 1 1 d . . .
H47A H 0.3790(11) 0.4825(14) 0.1825(10) 0.032(6) Uiso 1 1 d . . .
H47B H 0.3429(11) 0.4114(14) 0.1609(10) 0.030(6) Uiso 1 1 d . . .
H47C H 0.3706(11) 0.4205(14) 0.2212(11) 0.035(7) Uiso 1 1 d . . .
O6 O 0.16095(7) 0.11633(8) 0.07303(7) 0.0363(4) Uani 1 1 d . . .
N8 N 0.25586(7) 0.51303(8) 0.19178(6) 0.0176(3) Uani 1 1 d . . .
C301 C 0.5000 0.43453(19) 0.2500 0.0325(7) Uani 1 2 d S . .
C201 C 0.28034(11) 0.53941(15) 0.03614(9) 0.0374(5) Uani 1 1 d . . .
N101 N 0.37001(11) 0.57844(16) 0.29311(9) 0.0603(7) Uani 1 1 d . . .
N301 N 0.5000 0.4985(2) 0.2500 0.0628(10) Uani 1 2 d S . .
C202 C 0.32051(12) 0.47791(14) 0.03661(11) 0.0435(6) Uani 1 1 d . . .
H20A H 0.3215 0.4680 0.0010 0.065 Uiso 1 1 calc R . .
H20B H 0.3074 0.4336 0.0508 0.065 Uiso 1 1 calc R . .
H20C H 0.3593 0.4912 0.0583 0.065 Uiso 1 1 calc R . .
C101 C 0.41088(11) 0.61346(14) 0.29944(9) 0.0406(6) Uani 1 1 d . . .
C302 C 0.5000 0.3543(2) 0.2500 0.0424(8) Uani 1 2 d S . .
H30C H 0.5080 0.3363 0.2184 0.064 Uiso 0.50 1 calc PR . .
H30D H 0.4621 0.3363 0.2509 0.064 Uiso 0.50 1 calc PR . .
H30E H 0.5299 0.3363 0.2807 0.064 Uiso 0.50 1 calc PR . .
N201 N 0.24952(11) 0.58907(15) 0.03601(10) 0.0531(6) Uani 1 1 d . . .
C102 C 0.46433(12) 0.65799(17) 0.30924(14) 0.0592(8) Uani 1 1 d . . .
H10A H 0.4647 0.6959 0.3353 0.089 Uiso 1 1 calc R . .
H10B H 0.4656 0.6817 0.2768 0.089 Uiso 1 1 calc R . .
H10C H 0.4981 0.6258 0.3221 0.089 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 0.01137(13) 0.01602(14) 0.01943(14) -0.00164(10) 0.00440(10) 0.00151(10)
Cl1 0.0159(2) 0.0219(2) 0.0237(2) 0.00418(17) 0.00397(17) 0.00004(16)
Cl2 0.0148(2) 0.0216(2) 0.0207(2) -0.00114(16) 0.00429(16) -0.00196(16)
O1 0.0296(7) 0.0304(8) 0.0215(7) -0.0060(6) 0.0021(6) 0.0036(6)
O2 0.0195(7) 0.0368(8) 0.0260(7) -0.0073(6) 0.0040(6) 0.0023(6)
O3 0.0295(7) 0.0259(7) 0.0335(8) 0.0007(6) 0.0135(6) 0.0051(6)
O5 0.0154(7) 0.0233(7) 0.0369(8) -0.0028(6) -0.0021(6) 0.0001(5)
C43 0.0315(12) 0.0286(11) 0.0610(16) 0.0068(11) 0.0163(11) -0.0059(9)
O100 0.0328(9) 0.0513(10) 0.0587(11) 0.0206(9) 0.0172(8) -0.0132(8)
O104 0.0358(9) 0.0285(8) 0.0492(10) 0.0020(7) 0.0124(7) -0.0140(7)
O103 0.0343(9) 0.0453(10) 0.0419(9) -0.0188(8) 0.0081(7) -0.0011(7)
O102 0.0293(8) 0.0367(8) 0.0371(9) 0.0114(7) 0.0025(7) 0.0152(7)
O105 0.0267(7) 0.0399(8) 0.0259(7) -0.0053(6) 0.0115(6) 0.0033(6)
O106 0.0184(6) 0.0355(8) 0.0224(7) -0.0050(6) 0.0023(5) -0.0061(6)
O107 0.0207(7) 0.0387(8) 0.0302(8) 0.0000(6) 0.0052(6) 0.0104(6)
O101 0.0190(7) 0.0280(7) 0.0250(7) 0.0039(6) 0.0008(5) -0.0015(6)
N1 0.0139(7) 0.0155(7) 0.0233(8) -0.0011(6) 0.0062(6) -0.0010(6)
N2 0.0156(7) 0.0172(7) 0.0217(8) -0.0018(6) 0.0074(6) -0.0011(6)
N3 0.0142(7) 0.0156(7) 0.0178(7) -0.0004(6) 0.0046(6) 0.0001(6)
N4 0.0119(7) 0.0147(7) 0.0205(8) 0.0008(6) 0.0041(6) -0.0004(5)
N6 0.0307(9) 0.0268(9) 0.0268(9) 0.0004(7) 0.0148(7) 0.0027(7)
N5 0.0190(8) 0.0226(8) 0.0210(8) -0.0032(6) 0.0022(6) 0.0049(6)
N7 0.0176(8) 0.0160(7) 0.0259(8) -0.0015(6) 0.0039(6) 0.0000(6)
C1 0.0135(8) 0.0200(9) 0.0300(10) -0.0004(8) 0.0103(7) -0.0009(7)
C2 0.0177(9) 0.0147(8) 0.0276(10) -0.0041(7) 0.0097(7) -0.0032(7)
C3 0.0217(9) 0.0203(9) 0.0319(11) -0.0046(8) 0.0151(8) -0.0048(7)
C4 0.0292(10) 0.0245(10) 0.0271(10) -0.0011(8) 0.0149(8) -0.0071(8)
C5 0.0241(10) 0.0217(9) 0.0210(9) -0.0027(7) 0.0090(8) -0.0068(8)
C6 0.0302(11) 0.0323(11) 0.0226(10) 0.0047(8) 0.0081(8) -0.0093(9)
C7 0.0263(10) 0.0291(11) 0.0230(10) 0.0059(8) 0.0015(8) -0.0048(8)
C8 0.0211(9) 0.0192(9) 0.0188(9) -0.0021(7) 0.0021(7) -0.0031(7)
C9 0.0202(9) 0.0200(9) 0.0182(9) -0.0010(7) 0.0060(7) -0.0022(7)
C10 0.0209(9) 0.0140(8) 0.0191(9) -0.0028(7) 0.0047(7) -0.0035(7)
C11 0.0242(10) 0.0167(9) 0.0192(9) 0.0023(7) 0.0030(7) 0.0014(7)
C12 0.0223(9) 0.0236(9) 0.0190(9) -0.0024(7) 0.0042(7) 0.0051(8)
C13 0.0234(10) 0.0255(10) 0.0193(9) -0.0003(8) 0.0031(8) 0.0032(8)
C14 0.0244(10) 0.0387(12) 0.0253(10) -0.0059(9) 0.0088(8) 0.0037(9)
C15 0.0231(10) 0.0283(10) 0.0220(10) -0.0008(8) 0.0060(8) 0.0092(8)
C16 0.0180(9) 0.0165(9) 0.0254(10) -0.0031(7) 0.0096(7) 0.0005(7)
C17 0.0153(8) 0.0166(8) 0.0191(9) 0.0009(7) 0.0054(7) 0.0018(7)
C18 0.0206(9) 0.0176(9) 0.0181(9) -0.0015(7) 0.0063(7) 0.0022(7)
C19 0.0206(9) 0.0181(9) 0.0173(9) -0.0027(7) 0.0021(7) -0.0003(7)
C20 0.0161(8) 0.0164(8) 0.0180(9) 0.0011(7) 0.0030(7) 0.0004(7)
C21 0.0174(9) 0.0204(9) 0.0213(9) -0.0018(7) 0.0027(7) -0.0047(7)
C22 0.0149(8) 0.0244(10) 0.0251(10) 0.0016(8) 0.0064(7) -0.0037(7)
C23 0.0171(9) 0.0213(9) 0.0176(9) 0.0042(7) 0.0053(7) 0.0025(7)
C24 0.0166(9) 0.0167(9) 0.0179(9) 0.0004(7) 0.0034(7) 0.0001(7)
C25 0.0136(8) 0.0163(8) 0.0168(9) 0.0022(7) 0.0030(7) 0.0009(7)
C26 0.0161(9) 0.0226(9) 0.0239(10) 0.0002(8) 0.0070(7) -0.0015(7)
C27 0.0406(12) 0.0335(12) 0.0340(12) 0.0098(10) 0.0153(10) 0.0066(10)
C28 0.077(2) 0.0343(13) 0.0546(17) 0.0080(12) 0.0394(15) 0.0016(13)
C29 0.0688(18) 0.0367(13) 0.0634(18) -0.0128(12) 0.0498(16) -0.0138(13)
C30 0.0369(12) 0.0305(11) 0.0363(12) -0.0078(9) 0.0222(10) -0.0062(9)
C31 0.0129(8) 0.0168(9) 0.0281(10) 0.0007(7) 0.0048(7) 0.0021(7)
C32 0.0130(8) 0.0156(8) 0.0264(10) 0.0020(7) 0.0071(7) -0.0008(7)
C33 0.0126(8) 0.0190(9) 0.0285(10) 0.0056(7) 0.0036(7) 0.0011(7)
C34 0.0141(8) 0.0220(9) 0.0231(10) 0.0068(7) 0.0009(7) -0.0010(7)
C35 0.0134(8) 0.0181(9) 0.0211(9) 0.0049(7) 0.0035(7) -0.0034(7)
C36 0.0179(9) 0.0233(9) 0.0168(9) 0.0034(7) 0.0010(7) -0.0042(7)
C37 0.0190(9) 0.0213(9) 0.0179(9) -0.0010(7) 0.0041(7) -0.0038(7)
C38 0.0122(8) 0.0162(8) 0.0206(9) 0.0012(7) 0.0028(7) -0.0024(7)
C39 0.0124(8) 0.0167(8) 0.0176(9) 0.0013(7) 0.0020(7) -0.0030(7)
C40 0.0112(8) 0.0163(8) 0.0207(9) 0.0006(7) 0.0043(7) -0.0039(7)
C41 0.0180(9) 0.0187(9) 0.0161(9) -0.0005(7) 0.0048(7) -0.0008(7)
C42 0.0189(9) 0.0201(10) 0.0386(12) -0.0003(8) -0.0004(8) -0.0046(8)
C44 0.0344(12) 0.0230(10) 0.0319(11) 0.0013(9) 0.0030(9) 0.0031(9)
C45 0.0249(10) 0.0191(9) 0.0347(11) -0.0006(8) 0.0083(8) 0.0047(8)
O4 0.0999(16) 0.0409(10) 0.0538(12) 0.0032(9) 0.0538(12) -0.0099(10)
C46 0.0156(9) 0.0168(8) 0.0172(9) -0.0017(7) 0.0024(7) -0.0015(7)
C47 0.0145(9) 0.0226(10) 0.0277(11) -0.0014(8) 0.0055(8) 0.0028(8)
O6 0.0386(9) 0.0203(7) 0.0486(10) 0.0064(7) 0.0105(7) -0.0032(6)
N8 0.0168(8) 0.0186(7) 0.0161(7) -0.0021(6) 0.0028(6) -0.0007(6)
C301 0.0193(14) 0.042(2) 0.0303(16) 0.000 -0.0015(12) 0.000
C201 0.0380(13) 0.0465(14) 0.0281(12) -0.0063(10) 0.0101(10) -0.0188(12)
N101 0.0479(14) 0.0738(17) 0.0445(13) 0.0152(12) -0.0095(11) -0.0285(13)
N301 0.0414(18) 0.045(2) 0.083(3) 0.000 -0.0115(17) 0.000
C202 0.0492(15) 0.0377(13) 0.0450(14) -0.0088(11) 0.0160(12) -0.0183(11)
C101 0.0371(13) 0.0422(13) 0.0329(13) 0.0125(10) -0.0049(10) -0.0072(11)
C302 0.050(2) 0.0391(19) 0.0357(18) 0.000 0.0091(16) 0.000
N201 0.0469(13) 0.0609(15) 0.0523(14) -0.0093(12) 0.0158(11) -0.0101(12)
C102 0.0330(13) 0.0491(16) 0.085(2) 0.0287(15) 0.0004(14) -0.0049(12)

_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 N8 1.9609(15) . ?
Cu1 N1 1.9827(15) . ?
Cu1 N4 2.0907(15) . ?
Cu1 N3 2.1535(15) . ?
Cu1 N2 2.1646(15) . ?
Cl1 O100 1.4265(16) . ?
Cl1 O103 1.4395(16) . ?
Cl1 O102 1.4404(15) . ?
Cl1 O101 1.4425(14) . ?
Cl2 O104 1.4353(15) . ?
Cl2 O105 1.4367(14) . ?
Cl2 O107 1.4382(14) . ?
Cl2 O106 1.4435(14) . ?
O1 C11 1.230(2) . ?
O2 C13 1.430(2) . ?
O2 C14 1.432(2) . ?
O3 C26 1.223(2) . ?
O5 C41 1.234(2) . ?
C43 O6 1.429(3) . ?
C43 C42 1.516(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
N1 C1 1.483(2) . ?
N1 C31 1.484(2) . ?
N1 C16 1.487(2) . ?
N2 C2 1.331(2) . ?
N2 C10 1.378(2) . ?
N3 C17 1.325(2) . ?
N3 C25 1.380(2) . ?
N4 C32 1.328(2) . ?
N4 C40 1.378(2) . ?
N6 C26 1.346(3) . ?
N6 C27 1.460(3) . ?
N6 C30 1.461(3) . ?
N5 C11 1.350(2) . ?
N5 C12 1.462(2) . ?
N5 C15 1.470(2) . ?
N7 C41 1.346(2) . ?
N7 C42 1.462(2) . ?
N7 C45 1.464(2) . ?
C1 C2 1.503(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.412(3) . ?
C3 C4 1.360(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.415(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.418(3) . ?
C5 C10 1.422(3) . ?
C6 C7 1.362(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.415(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.370(3) . ?
C8 C11 1.508(3) . ?
C9 C10 1.409(3) . ?
C9 H9 0.91(2) . ?
C12 C13 1.507(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.501(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.503(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.410(3) . ?
C18 C19 1.362(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.421(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.415(3) . ?
C20 C25 1.417(2) . ?
C21 C22 1.370(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.415(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.371(3) . ?
C23 C26 1.501(3) . ?
C24 C25 1.405(3) . ?
C24 H24 0.92(2) . ?
C27 C28 1.506(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O4 1.434(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 O4 1.428(4) . ?
C29 C30 1.501(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.503(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.406(3) . ?
C33 C34 1.362(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.414(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.417(3) . ?
C35 C40 1.419(3) . ?
C36 C37 1.365(3) . ?
C36 H36A 0.9300 . ?
C37 C38 1.419(3) . ?
C37 H37A 0.9300 . ?
C38 C39 1.367(3) . ?
C38 C41 1.500(2) . ?
C39 C40 1.410(2) . ?
C39 H39 0.94(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C44 O6 1.425(3) . ?
C44 C45 1.512(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 N8 1.137(2) . ?
C46 C47 1.447(3) . ?
C47 H47A 0.95(3) . ?
C47 H47B 0.92(3) . ?
C47 H47C 0.98(3) . ?
C301 N301 1.135(5) . ?
C301 C302 1.424(5) . ?
C201 N201 1.144(4) . ?
C201 C202 1.446(4) . ?
N101 C101 1.122(3) . ?
C202 H20A 0.9600 . ?
C202 H20B 0.9600 . ?
C202 H20C 0.9600 . ?
C101 C102 1.451(3) . ?
C302 H30C 0.9600 . ?
C302 H30D 0.9600 . ?
C302 H30E 0.9600 . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 0.9600 . ?

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
N8 Cu1 N1 176.28(6) . . ?
N8 Cu1 N4 100.72(6) . . ?
N1 Cu1 N4 81.94(6) . . ?
N8 Cu1 N3 97.79(6) . . ?
N1 Cu1 N3 78.71(6) . . ?
N4 Cu1 N3 113.14(6) . . ?
N8 Cu1 N2 100.97(6) . . ?
N1 Cu1 N2 79.46(6) . . ?
N4 Cu1 N2 124.13(6) . . ?
N3 Cu1 N2 113.96(6) . . ?
O100 Cl1 O103 110.43(11) . . ?
O100 Cl1 O102 109.57(10) . . ?
O103 Cl1 O102 109.10(10) . . ?
O100 Cl1 O101 109.63(10) . . ?
O103 Cl1 O101 109.56(9) . . ?
O102 Cl1 O101 108.52(9) . . ?
O104 Cl2 O105 109.63(10) . . ?
O104 Cl2 O107 109.33(9) . . ?
O105 Cl2 O107 109.91(9) . . ?
O104 Cl2 O106 109.21(9) . . ?
O105 Cl2 O106 109.45(8) . . ?
O107 Cl2 O106 109.28(9) . . ?
C13 O2 C14 109.31(15) . . ?
O6 C43 C42 111.49(19) . . ?
O6 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
O6 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C1 N1 C31 111.90(14) . . ?
C1 N1 C16 111.33(14) . . ?
C31 N1 C16 111.69(14) . . ?
C1 N1 Cu1 106.03(11) . . ?
C31 N1 Cu1 107.19(11) . . ?
C16 N1 Cu1 108.41(11) . . ?
C2 N2 C10 118.45(16) . . ?
C2 N2 Cu1 108.65(12) . . ?
C10 N2 Cu1 132.90(12) . . ?
C17 N3 C25 118.42(15) . . ?
C17 N3 Cu1 108.59(11) . . ?
C25 N3 Cu1 130.43(12) . . ?
C32 N4 C40 118.46(15) . . ?
C32 N4 Cu1 110.54(12) . . ?
C40 N4 Cu1 130.68(12) . . ?
C26 N6 C27 123.96(17) . . ?
C26 N6 C30 119.29(17) . . ?
C27 N6 C30 114.27(18) . . ?
C11 N5 C12 124.73(16) . . ?
C11 N5 C15 120.17(16) . . ?
C12 N5 C15 115.05(15) . . ?
C41 N7 C42 125.22(16) . . ?
C41 N7 C45 120.22(16) . . ?
C42 N7 C45 113.53(15) . . ?
N1 C1 C2 108.38(14) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C3 123.36(18) . . ?
N2 C2 C1 116.44(16) . . ?
C3 C2 C1 120.19(16) . . ?
C4 C3 C2 119.09(18) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 119.63(18) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 122.81(18) . . ?
C4 C5 C10 118.42(18) . . ?
C6 C5 C10 118.76(18) . . ?
C7 C6 C5 121.22(18) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C6 C7 C8 119.95(19) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C9 C8 C7 120.07(18) . . ?
C9 C8 C11 120.32(17) . . ?
C7 C8 C11 119.38(17) . . ?
C8 C9 C10 121.22(18) . . ?
C8 C9 H9 121.7(14) . . ?
C10 C9 H9 117.0(14) . . ?
N2 C10 C9 120.29(17) . . ?
N2 C10 C5 121.02(17) . . ?
C9 C10 C5 118.69(17) . . ?
O1 C11 N5 122.70(18) . . ?
O1 C11 C8 119.56(17) . . ?
N5 C11 C8 117.54(16) . . ?
N5 C12 C13 110.13(16) . . ?
N5 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N5 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
O2 C13 C12 111.54(16) . . ?
O2 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
O2 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
O2 C14 C15 110.57(16) . . ?
O2 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N5 C15 C14 111.36(16) . . ?
N5 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
N5 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N1 C16 C17 110.60(14) . . ?
N1 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N3 C17 C18 123.52(16) . . ?
N3 C17 C16 116.22(15) . . ?
C18 C17 C16 120.25(16) . . ?
C19 C18 C17 118.85(17) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C18 C19 C20 119.70(17) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C21 C20 C25 119.10(16) . . ?
C21 C20 C19 122.81(17) . . ?
C25 C20 C19 118.09(16) . . ?
C22 C21 C20 120.50(17) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 119.90(17) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.76(17) . . ?
C24 C23 C26 119.80(17) . . ?
C22 C23 C26 119.18(16) . . ?
C23 C24 C25 120.08(17) . . ?
C23 C24 H24 122.0(14) . . ?
C25 C24 H24 117.9(14) . . ?
N3 C25 C24 119.22(16) . . ?
N3 C25 C20 121.15(16) . . ?
C24 C25 C20 119.63(16) . . ?
O3 C26 N6 122.45(18) . . ?
O3 C26 C23 119.90(17) . . ?
N6 C26 C23 117.55(16) . . ?
N6 C27 C28 109.8(2) . . ?
N6 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
N6 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
O4 C28 C27 110.2(2) . . ?
O4 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
O4 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
O4 C29 C30 109.5(2) . . ?
O4 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
O4 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
N6 C30 C29 108.53(18) . . ?
N6 C30 H30A 110.0 . . ?
C29 C30 H30A 110.0 . . ?
N6 C30 H30B 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
N1 C31 C32 110.59(14) . . ?
N1 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N4 C32 C33 123.02(17) . . ?
N4 C32 C31 116.63(16) . . ?
C33 C32 C31 120.31(16) . . ?
C34 C33 C32 119.48(17) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C33 C34 C35 119.39(17) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C34 C35 C36 122.75(17) . . ?
C34 C35 C40 118.12(17) . . ?
C36 C35 C40 119.11(16) . . ?
C37 C36 C35 120.96(17) . . ?
C37 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C36 C37 C38 119.54(17) . . ?
C36 C37 H37A 120.2 . . ?
C38 C37 H37A 120.2 . . ?
C39 C38 C37 120.62(17) . . ?
C39 C38 C41 117.21(16) . . ?
C37 C38 C41 122.01(16) . . ?
C38 C39 C40 120.79(17) . . ?
C38 C39 H39 119.1(13) . . ?
C40 C39 H39 120.1(13) . . ?
N4 C40 C39 120.06(16) . . ?
N4 C40 C35 121.16(16) . . ?
C39 C40 C35 118.77(16) . . ?
O5 C41 N7 122.32(17) . . ?
O5 C41 C38 119.26(16) . . ?
N7 C41 C38 118.40(15) . . ?
N7 C42 C43 108.60(17) . . ?
N7 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
N7 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
O6 C44 C45 111.12(17) . . ?
O6 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
O6 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
N7 C45 C44 110.07(17) . . ?
N7 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
N7 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.2 . . ?
C29 O4 C28 108.8(2) . . ?
N8 C46 C47 178.3(2) . . ?
C46 C47 H47A 110.2(15) . . ?
C46 C47 H47B 109.5(15) . . ?
H47A C47 H47B 110(2) . . ?
C46 C47 H47C 112.0(15) . . ?
H47A C47 H47C 107(2) . . ?
H47B C47 H47C 108(2) . . ?
C44 O6 C43 109.57(16) . . ?
C46 N8 Cu1 175.33(15) . . ?
N301 C301 C302 180.000(1) . . ?
N201 C201 C202 178.6(2) . . ?
C201 C202 H20A 109.5 . . ?
C201 C202 H20B 109.5 . . ?
H20A C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
N101 C101 C102 178.3(3) . . ?
C301 C302 H30C 109.5 . . ?
C301 C302 H30D 109.5 . . ?
H30C C302 H30D 109.5 . . ?
C301 C302 H30E 109.5 . . ?
H30C C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.054

# Attachment '- moore_szymczak_3.cif'

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 868574'
#TrackingRef '- moore_szymczak_3.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H27 Cl2 Cu N5 O8'
_chemical_formula_weight         744.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           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'
'-x, -y, -z'

_cell_length_a                   9.0679(2)
_cell_length_b                   11.0145(2)
_cell_length_c                   17.5571(12)
_cell_angle_alpha                78.358(6)
_cell_angle_beta                 82.766(6)
_cell_angle_gamma                67.261(5)
_cell_volume                     1581.78(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    21641
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      68.20

_exptl_crystal_description       multi-faceted
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             762
_exptl_absorpt_coefficient_mu    3.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  0.760

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40295
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         68.24
_reflns_number_total             5675
_reflns_number_gt                4697
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_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^)+(0.1294P)^2^+5.6059P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5673
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2385
_refine_ls_wR_factor_gt          0.2305
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.009
_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 0.51140(8) 0.71174(7) 0.72372(4) 0.0313(3) Uani 1 1 d . . .
Cl1 Cl 0.20132(18) 0.57904(18) 0.59936(11) 0.0613(5) Uani 1 1 d . . .
Cl2 Cl 0.92659(18) 0.85623(15) 0.16017(11) 0.0610(5) Uani 1 1 d . . .
N1 N 0.6863(5) 0.5452(4) 0.6856(2) 0.0309(8) Uani 1 1 d . . .
N2 N 0.4737(4) 0.5666(4) 0.8059(2) 0.0296(8) Uani 1 1 d . . .
N3 N 0.6974(5) 0.7100(4) 0.7871(2) 0.0304(8) Uani 1 1 d . . .
N4 N 0.5913(5) 0.8104(4) 0.6276(2) 0.0383(10) Uani 1 1 d . . .
N5 N 0.2803(5) 0.8201(4) 0.7128(3) 0.0408(10) Uani 1 1 d . . .
O1 O 0.0901(8) 0.7043(7) 0.6100(6) 0.134(3) Uani 1 1 d . . .
O2 O 0.2492(9) 0.5046(9) 0.6782(4) 0.113(3) Uani 1 1 d . . .
O3 O 0.3451(7) 0.5744(7) 0.5569(5) 0.107(2) Uani 1 1 d . . .
O4 O 0.1271(7) 0.5073(6) 0.5700(3) 0.0821(16) Uani 1 1 d . . .
O5 O 0.8917(17) 0.9614(11) 0.0999(11) 0.253(9) Uani 1 1 d . . .
O6 O 0.8479(14) 0.902(2) 0.2216(10) 0.272(10) Uani 1 1 d . . .
O7 O 0.8773(9) 0.7595(6) 0.1432(5) 0.111(2) Uani 1 1 d . . .
O8 O 1.0911(6) 0.8064(6) 0.1681(4) 0.0830(16) Uani 1 1 d . . .
C1 C 0.6219(7) 0.4378(5) 0.7072(3) 0.0398(12) Uani 1 1 d . . .
H1B H 0.7108 0.3498 0.7088 0.048 Uiso 1 1 calc R . .
H1C H 0.5484 0.4463 0.6676 0.048 Uiso 1 1 calc R . .
C2 C 0.5337(6) 0.4463(5) 0.7855(3) 0.0360(11) Uani 1 1 d . . .
C3 C 0.5164(7) 0.3337(5) 0.8329(3) 0.0415(12) Uani 1 1 d . . .
H3B H 0.5612 0.2495 0.8159 0.050 Uiso 1 1 calc R . .
C4 C 0.4357(7) 0.3449(6) 0.9028(4) 0.0469(13) Uani 1 1 d . . .
H4B H 0.4227 0.2689 0.9350 0.056 Uiso 1 1 calc R . .
C5 C 0.3702(6) 0.4708(5) 0.9280(3) 0.0353(10) Uani 1 1 d . . .
C6 C 0.2902(7) 0.4888(6) 1.0022(3) 0.0445(13) Uani 1 1 d . . .
H6A H 0.2779 0.4146 1.0367 0.053 Uiso 1 1 calc R . .
C7 C 0.2316(7) 0.6098(6) 1.0241(3) 0.0406(12) Uani 1 1 d . . .
H7B H 0.1778 0.6203 1.0738 0.049 Uiso 1 1 calc R . .
C8 C 0.2495(6) 0.7205(5) 0.9740(3) 0.0365(11) Uani 1 1 d . . .
H8B H 0.2075 0.8054 0.9900 0.044 Uiso 1 1 calc R . .
C9 C 0.3272(6) 0.7073(5) 0.9019(3) 0.0337(10) Uani 1 1 d . . .
H9A H 0.3387 0.7828 0.8684 0.040 Uiso 1 1 calc R . .
C10 C 0.3895(5) 0.5819(5) 0.8778(3) 0.0302(10) Uani 1 1 d . . .
C11 C 0.8353(6) 0.5120(5) 0.7256(3) 0.0364(11) Uani 1 1 d . . .
H11A H 0.9236 0.5073 0.6856 0.044 Uiso 1 1 calc R . .
H11B H 0.8616 0.4221 0.7576 0.044 Uiso 1 1 calc R . .
C12 C 0.8295(6) 0.6081(5) 0.7774(3) 0.0316(10) Uani 1 1 d . . .
C13 C 0.9710(6) 0.5804(6) 0.8145(3) 0.0402(12) Uani 1 1 d . . .
H13A H 1.0646 0.5048 0.8066 0.048 Uiso 1 1 calc R . .
C14 C 0.9705(6) 0.6640(6) 0.8619(3) 0.0443(13) Uani 1 1 d . . .
H14A H 1.0643 0.6466 0.8878 0.053 Uiso 1 1 calc R . .
C15 C 0.8317(6) 0.7765(5) 0.8729(3) 0.0375(11) Uani 1 1 d . . .
C16 C 0.8224(7) 0.8677(6) 0.9217(4) 0.0497(14) Uani 1 1 d . . .
H16A H 0.9139 0.8546 0.9482 0.060 Uiso 1 1 calc R . .
C17 C 0.6857(7) 0.9729(6) 0.9310(4) 0.0506(14) Uani 1 1 d . . .
H17A H 0.6821 1.0337 0.9633 0.061 Uiso 1 1 calc R . .
C18 C 0.5490(7) 0.9928(5) 0.8933(3) 0.0409(12) Uani 1 1 d . . .
H18A H 0.4528 1.0665 0.9005 0.049 Uiso 1 1 calc R . .
C19 C 0.5532(6) 0.9061(5) 0.8458(3) 0.0350(11) Uani 1 1 d . . .
H19A H 0.4600 0.9206 0.8203 0.042 Uiso 1 1 calc R . .
C20 C 0.6936(6) 0.7967(5) 0.8349(3) 0.0300(10) Uani 1 1 d . . .
C21 C 0.7062(7) 0.5837(6) 0.6002(3) 0.0413(12) Uani 1 1 d . . .
H21A H 0.6228 0.5724 0.5741 0.050 Uiso 1 1 calc R . .
H21B H 0.8123 0.5255 0.5809 0.050 Uiso 1 1 calc R . .
C22 C 0.6922(6) 0.7274(6) 0.5814(3) 0.0392(11) Uani 1 1 d . . .
C23 C 0.7791(7) 0.7695(7) 0.5168(3) 0.0486(14) Uani 1 1 d . . .
H23A H 0.8462 0.7084 0.4842 0.058 Uiso 1 1 calc R . .
C24 C 0.7658(7) 0.8988(7) 0.5017(3) 0.0516(14) Uani 1 1 d . . .
H24A H 0.8251 0.9284 0.4586 0.062 Uiso 1 1 calc R . .
C25 C 0.6651(7) 0.9894(6) 0.5493(3) 0.0451(13) Uani 1 1 d . . .
C26 C 0.6443(8) 1.1272(7) 0.5370(4) 0.0536(15) Uani 1 1 d . . .
H26A H 0.7028 1.1605 0.4950 0.064 Uiso 1 1 calc R . .
C27 C 0.5440(9) 1.2107(7) 0.5832(4) 0.0585(17) Uani 1 1 d . . .
H27A H 0.5347 1.3013 0.5745 0.070 Uiso 1 1 calc R . .
C28 C 0.4525(9) 1.1649(6) 0.6444(3) 0.0520(15) Uani 1 1 d . . .
H28A H 0.3803 1.2253 0.6762 0.062 Uiso 1 1 calc R . .
C29 C 0.4665(8) 1.0331(6) 0.6586(3) 0.0454(13) Uani 1 1 d . . .
H29A H 0.4043 1.0031 0.7001 0.054 Uiso 1 1 calc R . .
C30 C 0.5727(6) 0.9435(5) 0.6118(3) 0.0382(11) Uani 1 1 d . . .
C31 C 0.1468(6) 0.8745(6) 0.7061(3) 0.0421(12) Uani 1 1 d . . .
C32 C -0.0230(7) 0.9464(8) 0.6984(4) 0.0611(17) Uani 1 1 d . . .
H32A H -0.0731 0.9737 0.7482 0.092 Uiso 1 1 calc R . .
H32B H -0.0702 0.8886 0.6837 0.092 Uiso 1 1 calc R . .
H32C H -0.0409 1.0258 0.6581 0.092 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 0.0279(4) 0.0305(4) 0.0351(4) -0.0079(3) -0.0029(3) -0.0089(3)
Cl1 0.0408(8) 0.0695(10) 0.0798(11) -0.0349(9) 0.0069(7) -0.0193(7)
Cl2 0.0440(8) 0.0402(8) 0.0935(12) -0.0268(8) -0.0007(8) -0.0030(6)
N1 0.029(2) 0.028(2) 0.036(2) -0.0120(16) -0.0018(16) -0.0072(17)
N2 0.0241(19) 0.028(2) 0.038(2) -0.0148(16) -0.0043(15) -0.0062(16)
N3 0.029(2) 0.031(2) 0.033(2) -0.0034(16) -0.0049(15) -0.0133(17)
N4 0.044(2) 0.042(2) 0.035(2) -0.0021(18) -0.0100(18) -0.022(2)
N5 0.038(3) 0.036(2) 0.043(2) -0.0065(19) -0.0027(19) -0.009(2)
O1 0.083(4) 0.092(5) 0.226(9) -0.095(6) -0.072(5) 0.021(4)
O2 0.089(5) 0.179(8) 0.064(4) -0.015(4) -0.004(3) -0.047(5)
O3 0.053(3) 0.105(5) 0.145(6) 0.026(4) 0.007(3) -0.035(3)
O4 0.078(4) 0.101(4) 0.091(4) -0.047(3) 0.012(3) -0.049(3)
O5 0.223(13) 0.115(8) 0.42(2) 0.145(11) -0.199(15) -0.098(9)
O6 0.145(9) 0.46(2) 0.338(18) -0.34(2) 0.119(11) -0.152(13)
O7 0.101(5) 0.070(4) 0.181(7) -0.028(4) -0.025(5) -0.043(4)
O8 0.046(3) 0.071(3) 0.115(5) -0.013(3) -0.008(3) -0.004(3)
C1 0.044(3) 0.037(3) 0.046(3) -0.016(2) 0.001(2) -0.019(2)
C2 0.027(2) 0.035(3) 0.048(3) -0.015(2) -0.002(2) -0.010(2)
C3 0.045(3) 0.026(3) 0.054(3) -0.012(2) 0.001(2) -0.013(2)
C4 0.048(3) 0.030(3) 0.057(3) -0.003(2) 0.007(3) -0.014(2)
C5 0.027(2) 0.030(2) 0.045(3) -0.006(2) -0.003(2) -0.007(2)
C6 0.048(3) 0.042(3) 0.041(3) 0.002(2) 0.001(2) -0.018(3)
C7 0.041(3) 0.044(3) 0.036(3) -0.006(2) -0.001(2) -0.015(2)
C8 0.030(2) 0.038(3) 0.043(3) -0.012(2) -0.004(2) -0.011(2)
C9 0.034(2) 0.031(2) 0.038(2) -0.005(2) -0.0047(19) -0.014(2)
C10 0.024(2) 0.029(2) 0.036(2) -0.0077(19) -0.0006(18) -0.0080(19)
C11 0.028(2) 0.036(3) 0.046(3) -0.016(2) -0.002(2) -0.008(2)
C12 0.028(2) 0.032(2) 0.034(2) -0.0056(19) -0.0005(18) -0.011(2)
C13 0.029(3) 0.041(3) 0.049(3) -0.015(2) -0.002(2) -0.008(2)
C14 0.031(3) 0.055(3) 0.052(3) -0.014(3) -0.008(2) -0.017(3)
C15 0.036(3) 0.043(3) 0.040(3) -0.011(2) -0.004(2) -0.020(2)
C16 0.040(3) 0.057(4) 0.062(4) -0.020(3) -0.011(3) -0.021(3)
C17 0.053(3) 0.050(3) 0.061(4) -0.025(3) -0.008(3) -0.024(3)
C18 0.044(3) 0.033(3) 0.048(3) -0.011(2) -0.005(2) -0.014(2)
C19 0.037(3) 0.035(3) 0.037(2) -0.006(2) -0.004(2) -0.017(2)
C20 0.032(2) 0.031(2) 0.029(2) -0.0030(18) -0.0037(18) -0.016(2)
C21 0.047(3) 0.044(3) 0.034(3) -0.015(2) 0.001(2) -0.014(3)
C22 0.038(3) 0.045(3) 0.035(2) -0.009(2) -0.005(2) -0.013(2)
C23 0.045(3) 0.058(4) 0.041(3) -0.004(3) 0.001(2) -0.020(3)
C24 0.044(3) 0.065(4) 0.044(3) 0.001(3) -0.001(2) -0.024(3)
C25 0.046(3) 0.047(3) 0.042(3) 0.006(2) -0.014(2) -0.020(3)
C26 0.059(4) 0.056(4) 0.052(3) 0.007(3) -0.012(3) -0.033(3)
C27 0.081(5) 0.043(3) 0.058(4) 0.007(3) -0.026(3) -0.031(3)
C28 0.074(4) 0.035(3) 0.047(3) -0.001(2) -0.017(3) -0.019(3)
C29 0.059(4) 0.040(3) 0.039(3) -0.002(2) -0.009(2) -0.021(3)
C30 0.039(3) 0.037(3) 0.035(3) 0.001(2) -0.007(2) -0.013(2)
C31 0.033(3) 0.042(3) 0.046(3) -0.009(2) 0.000(2) -0.008(2)
C32 0.035(3) 0.069(5) 0.068(4) -0.010(3) -0.009(3) -0.006(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 N5 1.982(5) . ?
Cu1 N4 2.029(4) . ?
Cu1 N2 2.030(4) . ?
Cu1 N1 2.075(4) . ?
Cu1 N3 2.127(4) . ?
Cl1 O1 1.391(6) . ?
Cl1 O3 1.406(6) . ?
Cl1 O4 1.416(5) . ?
Cl1 O2 1.482(7) . ?
Cl2 O6 1.292(10) . ?
Cl2 O5 1.367(10) . ?
Cl2 O8 1.390(5) . ?
Cl2 O7 1.398(6) . ?
N1 C1 1.477(6) . ?
N1 C21 1.482(6) . ?
N1 C11 1.485(6) . ?
N2 C2 1.327(6) . ?
N2 C10 1.397(6) . ?
N3 C12 1.308(6) . ?
N3 C20 1.380(6) . ?
N4 C22 1.340(7) . ?
N4 C30 1.382(7) . ?
N5 C31 1.134(7) . ?
C1 C2 1.503(7) . ?
C2 C3 1.399(7) . ?
C3 C4 1.351(8) . ?
C4 C5 1.420(8) . ?
C5 C10 1.412(7) . ?
C5 C6 1.419(7) . ?
C6 C7 1.347(8) . ?
C7 C8 1.405(7) . ?
C8 C9 1.374(7) . ?
C9 C10 1.407(7) . ?
C11 C12 1.511(7) . ?
C12 C13 1.412(7) . ?
C13 C14 1.359(8) . ?
C14 C15 1.409(8) . ?
C15 C20 1.414(7) . ?
C15 C16 1.419(8) . ?
C16 C17 1.350(9) . ?
C17 C18 1.401(8) . ?
C18 C19 1.375(7) . ?
C19 C20 1.398(7) . ?
C21 C22 1.508(8) . ?
C22 C23 1.402(8) . ?
C23 C24 1.356(9) . ?
C24 C25 1.402(9) . ?
C25 C30 1.427(8) . ?
C25 C26 1.429(9) . ?
C26 C27 1.342(10) . ?
C27 C28 1.406(10) . ?
C28 C29 1.380(8) . ?
C29 C30 1.404(8) . ?
C31 C32 1.443(8) . ?

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
N5 Cu1 N4 96.65(18) . . ?
N5 Cu1 N2 94.18(17) . . ?
N4 Cu1 N2 163.36(17) . . ?
N5 Cu1 N1 139.34(17) . . ?
N4 Cu1 N1 82.93(17) . . ?
N2 Cu1 N1 80.62(15) . . ?
N5 Cu1 N3 136.18(18) . . ?
N4 Cu1 N3 89.76(16) . . ?
N2 Cu1 N3 91.15(15) . . ?
N1 Cu1 N3 84.44(16) . . ?
O1 Cl1 O3 117.2(5) . . ?
O1 Cl1 O4 110.3(4) . . ?
O3 Cl1 O4 111.7(4) . . ?
O1 Cl1 O2 106.0(5) . . ?
O3 Cl1 O2 105.3(4) . . ?
O4 Cl1 O2 105.4(4) . . ?
O6 Cl2 O5 107.1(12) . . ?
O6 Cl2 O8 111.7(7) . . ?
O5 Cl2 O8 107.6(7) . . ?
O6 Cl2 O7 110.2(7) . . ?
O5 Cl2 O7 108.8(7) . . ?
O8 Cl2 O7 111.2(4) . . ?
C1 N1 C21 112.7(4) . . ?
C1 N1 C11 111.6(4) . . ?
C21 N1 C11 112.4(4) . . ?
C1 N1 Cu1 105.6(3) . . ?
C21 N1 Cu1 105.6(3) . . ?
C11 N1 Cu1 108.5(3) . . ?
C2 N2 C10 118.7(4) . . ?
C2 N2 Cu1 114.1(3) . . ?
C10 N2 Cu1 127.1(3) . . ?
C12 N3 C20 119.7(4) . . ?
C12 N3 Cu1 110.9(3) . . ?
C20 N3 Cu1 129.4(3) . . ?
C22 N4 C30 118.9(4) . . ?
C22 N4 Cu1 112.3(4) . . ?
C30 N4 Cu1 128.0(4) . . ?
C31 N5 Cu1 175.4(5) . . ?
N1 C1 C2 110.1(4) . . ?
N2 C2 C3 123.1(5) . . ?
N2 C2 C1 115.7(4) . . ?
C3 C2 C1 121.2(4) . . ?
C4 C3 C2 119.7(5) . . ?
C3 C4 C5 119.7(5) . . ?
C10 C5 C6 118.8(5) . . ?
C10 C5 C4 118.4(5) . . ?
C6 C5 C4 122.8(5) . . ?
C7 C6 C5 120.9(5) . . ?
C6 C7 C8 120.4(5) . . ?
C9 C8 C7 120.7(5) . . ?
C8 C9 C10 119.9(5) . . ?
N2 C10 C9 120.2(4) . . ?
N2 C10 C5 120.3(4) . . ?
C9 C10 C5 119.4(4) . . ?
N1 C11 C12 115.7(4) . . ?
N3 C12 C13 123.0(4) . . ?
N3 C12 C11 120.3(4) . . ?
C13 C12 C11 116.7(4) . . ?
C14 C13 C12 118.5(5) . . ?
C13 C14 C15 120.5(5) . . ?
C14 C15 C20 117.8(5) . . ?
C14 C15 C16 123.5(5) . . ?
C20 C15 C16 118.6(5) . . ?
C17 C16 C15 121.0(5) . . ?
C16 C17 C18 120.3(5) . . ?
C19 C18 C17 120.4(5) . . ?
C18 C19 C20 120.5(5) . . ?
N3 C20 C19 120.3(4) . . ?
N3 C20 C15 120.5(4) . . ?
C19 C20 C15 119.2(4) . . ?
N1 C21 C22 109.4(4) . . ?
N4 C22 C23 123.0(5) . . ?
N4 C22 C21 116.8(5) . . ?
C23 C22 C21 120.1(5) . . ?
C24 C23 C22 118.9(6) . . ?
C23 C24 C25 120.5(5) . . ?
C24 C25 C30 118.5(5) . . ?
C24 C25 C26 123.8(6) . . ?
C30 C25 C26 117.6(6) . . ?
C27 C26 C25 121.6(6) . . ?
C26 C27 C28 120.4(6) . . ?
C29 C28 C27 120.6(6) . . ?
C28 C29 C30 120.0(6) . . ?
N4 C30 C29 120.2(5) . . ?
N4 C30 C25 120.0(5) . . ?
C29 C30 C25 119.7(5) . . ?
N5 C31 C32 178.6(7) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.119