# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1497509'
_audit_update_record             
;
2016-08-21 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H54 Cu6 N16 O22'
_chemical_formula_weight         1876.55

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8873(2)
_cell_length_b                   16.1982(3)
_cell_length_c                   17.5410(3)
_cell_angle_alpha                90.4990(10)
_cell_angle_beta                 108.8810(10)
_cell_angle_gamma                94.5300(10)
_cell_volume                     3719.40(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    14012
_cell_measurement_theta_min      1.2
_cell_measurement_theta_max      25.7

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1896
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.7181
_exptl_absorpt_correction_T_max  0.8712
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45687
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         25.70
_reflns_number_total             14012
_reflns_number_gt                9555
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT  A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0725P)²+0.0000P] where P=(Fo²+2Fc²)/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         14012
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.913
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.35168(4) 1.10508(3) -0.66922(3) 0.03395(12) Uani 1 1 d . . .
Cu4 Cu 0.69740(4) 0.44469(3) -0.87061(3) 0.03861(13) Uani 1 1 d . . .
Cu2 Cu 0.24678(4) 1.01855(3) -0.54600(3) 0.03712(13) Uani 1 1 d . . .
Cu1 Cu 0.34792(4) 0.90932(3) -0.64954(3) 0.03470(13) Uani 1 1 d . . .
Cu5 Cu 0.68329(4) 0.63607(3) -0.84609(3) 0.03797(13) Uani 1 1 d . . .
Cu6 Cu 0.74326(4) 0.57428(3) -0.99716(3) 0.03798(13) Uani 1 1 d . . .
C27 C 0.4479(3) 1.2934(3) -0.8394(3) 0.0494(11) Uani 1 1 d . . .
H27 H 0.4673 1.3290 -0.8741 0.059 Uiso 1 1 calc R . .
C25 C 0.3748(3) 1.2693(2) -0.7368(3) 0.0411(10) Uani 1 1 d . . .
H25 H 0.3444 1.2892 -0.7010 0.049 Uiso 1 1 calc R . .
O11 O 0.7103(2) 0.72163(15) -0.91380(17) 0.0415(7) Uani 1 1 d . . .
C2 C 0.3409(3) 0.6961(3) -0.7939(3) 0.0466(11) Uani 1 1 d . . .
H2 H 0.3703 0.6796 -0.8316 0.056 Uiso 1 1 calc R . .
C38 C 0.8484(3) 0.5772(3) -1.1192(3) 0.0500(11) Uani 1 1 d . . .
H38 H 0.8421 0.5197 -1.1183 0.060 Uiso 1 1 calc R . .
O8 O 0.2899(2) 1.17775(15) -0.61472(17) 0.0412(7) Uani 1 1 d . . .
O10 O 0.7767(2) 0.46134(16) -1.00552(17) 0.0442(7) Uani 1 1 d . . .
O4 O 0.4908(2) 0.88688(17) -0.53055(18) 0.0478(7) Uani 1 1 d . . .
O3 O 0.21796(19) 0.89824(15) -0.54687(16) 0.0371(6) Uani 1 1 d . . .
C39 C 0.8901(4) 0.6132(3) -1.1724(3) 0.0580(13) Uani 1 1 d . . .
H39 H 0.9100 0.5814 -1.2081 0.070 Uiso 1 1 calc R . .
O7 O 0.66161(19) 0.54707(14) -0.92813(15) 0.0341(6) Uani 1 1 d . . .
O1 O 0.35488(18) 1.01533(14) -0.59393(15) 0.0315(6) Uani 1 1 d . . .
C34 C 0.5963(5) 0.9377(3) -0.9163(4) 0.0768(17) Uani 1 1 d . . .
H34 H 0.6298 0.9079 -0.9440 0.092 Uiso 1 1 calc R . .
N3 N 0.3874(2) 1.18898(18) -0.73840(18) 0.0319(7) Uani 1 1 d . . .
N6 N 0.2442(2) 1.13970(18) -0.56737(19) 0.0359(7) Uani 1 1 d . . .
O12 O 0.6324(2) 0.47218(15) -0.79286(17) 0.0438(7) Uani 1 1 d . . .
N11 N 0.6457(2) 0.55395(18) -0.77559(19) 0.0368(8) Uani 1 1 d . . .
C35 C 0.4982(5) 0.9135(3) -0.9217(3) 0.0726(16) Uani 1 1 d . . .
H35 H 0.4643 0.8676 -0.9544 0.087 Uiso 1 1 calc R . .
N5 N 0.4719(3) 0.8216(2) -0.4961(2) 0.0465(9) Uani 1 1 d . . .
N8 N 0.8162(2) 0.61998(19) -1.0681(2) 0.0392(8) Uani 1 1 d . . .
O14 O 0.1185(3) 1.0050(2) -0.6881(2) 0.0805(11) Uani 1 1 d . . .
09 O 0.4269(2) 0.95448(15) -0.71429(17) 0.0427(7) Uani 1 1 d . . .
N15 N 0.4143(2) 1.03506(18) -0.72923(19) 0.0344(7) Uani 1 1 d . . .
N1 N 0.3212(2) 0.80030(18) -0.70559(19) 0.0336(7) Uani 1 1 d . . .
C55 C 0.7914(3) 0.2978(2) -0.8680(2) 0.0361(9) Uani 1 1 d . . .
O16 O 0.8676(3) 0.6123(2) -0.8280(2) 0.0796(11) Uani 1 1 d . . .
N10 N 0.6737(2) 0.71235(19) -0.7606(2) 0.0391(8) Uani 1 1 d . . .
N4 N 0.2486(2) 0.85908(18) -0.60092(19) 0.0338(7) Uani 1 1 d . . .
C5 C 0.2561(3) 0.7472(2) -0.6829(2) 0.0343(9) Uani 1 1 d . . .
N13 N 0.9122(3) 0.5513(2) -0.7965(2) 0.0551(10) Uani 1 1 d . . .
O17 O 1.0047(3) 0.5498(2) -0.7834(2) 0.0796(11) Uani 1 1 d . . .
N12 N 0.7695(2) 0.41424(18) -0.94522(19) 0.0357(7) Uani 1 1 d . . .
O15 O 0.8645(3) 0.4959(2) -0.7728(2) 0.0781(11) Uani 1 1 d . . .
C3 C 0.2747(3) 0.6421(3) -0.7711(3) 0.0511(11) Uani 1 1 d . . .
H3 H 0.2581 0.5888 -0.7941 0.061 Uiso 1 1 calc R . .
N7 N 0.1156(3) 1.0580(2) -0.7388(2) 0.0528(10) Uani 1 1 d . . .
C63 C 0.6873(3) 0.7948(2) -0.7590(3) 0.0476(11) Uani 1 1 d . . .
H63 H 0.7138 0.8204 -0.7961 0.057 Uiso 1 1 calc R . .
N16 N 0.7461(2) 0.69340(18) -0.97055(19) 0.0355(7) Uani 1 1 d . . .
N2 N 0.1587(2) 1.04791(19) -0.48413(19) 0.0350(7) Uani 1 1 d . . .
N9 N 0.7387(2) 0.33530(19) -0.82765(19) 0.0370(8) Uani 1 1 d . . .
C54 C 0.8356(3) 0.2252(2) -0.8410(3) 0.0456(10) Uani 1 1 d . . .
H54 H 0.8726 0.1996 -0.8687 0.055 Uiso 1 1 calc R . .
O5 O 0.4650(3) 0.75414(19) -0.5287(2) 0.0768(11) Uani 1 1 d . . .
C17 C 0.1343(3) 1.1281(2) -0.4914(2) 0.0346(9) Uani 1 1 d . . .
C31 C 0.4979(3) 1.0248(2) -0.8314(2) 0.0385(9) Uani 1 1 d . . .
C1 C 0.3626(3) 0.7743(3) -0.7602(2) 0.0417(10) Uani 1 1 d . . .
H1 H 0.4075 0.8110 -0.7754 0.050 Uiso 1 1 calc R . .
C69 C 0.5811(3) 0.5288(2) -0.6636(2) 0.0412(10) Uani 1 1 d . . .
O2 O 0.1859(3) 1.0682(3) -0.7662(2) 0.0975(14) Uani 1 1 d . . .
C70 C 0.4844(4) 0.5357(3) -0.6606(3) 0.0645(14) Uani 1 1 d . . .
H70 H 0.4467 0.5774 -0.6885 0.077 Uiso 1 1 calc R . .
C4 C 0.2328(3) 0.6672(2) -0.7138(3) 0.0459(10) Uani 1 1 d . . .
H4 H 0.1897 0.6306 -0.6966 0.055 Uiso 1 1 calc R . .
C36 C 0.4480(4) 0.9562(3) -0.8795(3) 0.0579(12) Uani 1 1 d . . .
H36 H 0.3811 0.9388 -0.8833 0.070 Uiso 1 1 calc R . .
C29 C 0.4328(3) 1.1591(2) -0.7891(2) 0.0340(9) Uani 1 1 d . . .
O13 O 0.0428(3) 1.0993(3) -0.7593(3) 0.1068(16) Uani 1 1 d . . .
C30 C 0.4475(3) 1.0697(2) -0.7829(2) 0.0321(8) Uani 1 1 d . . .
C67 C 0.6356(3) 0.6744(2) -0.7072(2) 0.0366(9) Uani 1 1 d . . .
C68 C 0.6218(3) 0.5822(2) -0.7161(2) 0.0372(9) Uani 1 1 d . . .
C53 C 0.8238(3) 0.1913(3) -0.7721(3) 0.0498(11) Uani 1 1 d . . .
H53 H 0.8530 0.1426 -0.7531 0.060 Uiso 1 1 calc R . .
C65 C 0.6233(3) 0.8051(3) -0.6501(3) 0.0495(11) Uani 1 1 d . . .
H65 H 0.6059 0.8366 -0.6127 0.059 Uiso 1 1 calc R . .
C64 C 0.6628(3) 0.8434(3) -0.7036(3) 0.0521(12) Uani 1 1 d . . .
H64 H 0.6732 0.9009 -0.7029 0.063 Uiso 1 1 calc R . .
C74 C 0.6345(4) 0.4670(3) -0.6217(3) 0.0591(13) Uani 1 1 d . . .
H74 H 0.7003 0.4610 -0.6224 0.071 Uiso 1 1 calc R . .
C40 C 0.9016(4) 0.6983(3) -1.1714(3) 0.0558(12) Uani 1 1 d . . .
H40 H 0.9282 0.7251 -1.2078 0.067 Uiso 1 1 calc R . .
C13 C 0.1275(3) 0.9994(3) -0.4338(3) 0.0424(10) Uani 1 1 d . . .
H13 H 0.1458 0.9453 -0.4282 0.051 Uiso 1 1 calc R . .
C28 C 0.4622(3) 1.2099(2) -0.8420(3) 0.0421(10) Uani 1 1 d . . .
H28 H 0.4907 1.1885 -0.8784 0.050 Uiso 1 1 calc R . .
C6 C 0.2150(3) 0.7826(2) -0.6231(2) 0.0356(9) Uani 1 1 d . . .
C7 C 0.1447(3) 0.7308(2) -0.5910(3) 0.0381(9) Uani 1 1 d . . .
O2W O 0.5911(2) 0.51299(17) -1.11716(19) 0.0553(8) Uani 1 1 d . . .
O6 O 0.4587(3) 0.8295(2) -0.4294(2) 0.0650(9) Uani 1 1 d . . .
C45 C 0.8209(3) 0.8333(2) -0.9799(3) 0.0384(9) Uani 1 1 d . . .
C18 C 0.1796(3) 1.1777(2) -0.5434(2) 0.0329(9) Uani 1 1 d . . .
C56 C 0.8012(3) 0.3404(2) -0.9398(2) 0.0362(9) Uani 1 1 d . . .
C43 C 0.7937(3) 0.7449(2) -1.0045(2) 0.0343(9) Uani 1 1 d . . .
C57 C 0.8415(3) 0.3015(2) -0.9986(3) 0.0419(10) Uani 1 1 d . . .
C19 C 0.1519(3) 1.2619(2) -0.5690(2) 0.0344(9) Uani 1 1 d . . .
C8 C 0.1748(4) 0.7128(3) -0.5100(3) 0.0549(12) Uani 1 1 d . . .
H8 H 0.2365 0.7367 -0.4750 0.066 Uiso 1 1 calc R . .
O1W O 0.3725(2) 0.98555(19) -0.4081(2) 0.0637(9) Uani 1 1 d . . .
C24 C 0.0576(3) 1.2734(3) -0.6220(3) 0.0473(11) Uani 1 1 d . . .
H24 H 0.0100 1.2278 -0.6400 0.057 Uiso 1 1 calc R . .
C50 C 0.8683(3) 0.8544(3) -0.8990(3) 0.0484(11) Uani 1 1 d . . .
H50 H 0.8762 0.8135 -0.8610 0.058 Uiso 1 1 calc R . .
C42 C 0.8296(3) 0.7038(2) -1.0655(2) 0.0377(9) Uani 1 1 d . . .
C52 C 0.7687(3) 0.2301(3) -0.7318(3) 0.0504(11) Uani 1 1 d . . .
H52 H 0.7595 0.2079 -0.6857 0.061 Uiso 1 1 calc R . .
C16 C 0.0746(3) 1.1583(3) -0.4501(3) 0.0443(10) Uani 1 1 d . . .
H16 H 0.0566 1.2125 -0.4564 0.053 Uiso 1 1 calc R . .
C9 C 0.0515(3) 0.6965(3) -0.6417(3) 0.0538(12) Uani 1 1 d . . .
H9 H 0.0299 0.7088 -0.6960 0.065 Uiso 1 1 calc R . .
C46 C 0.8057(3) 0.8948(3) -1.0354(3) 0.0567(12) Uani 1 1 d . . .
H46 H 0.7717 0.8817 -1.0897 0.068 Uiso 1 1 calc R . .
C58 C 0.8032(4) 0.2225(3) -1.0299(3) 0.0582(13) Uani 1 1 d . . .
H58 H 0.7550 0.1931 -1.0118 0.070 Uiso 1 1 calc R . .
C22 C 0.0997(4) 1.4182(3) -0.6222(3) 0.0555(13) Uani 1 1 d . . .
H22 H 0.0821 1.4706 -0.6397 0.067 Uiso 1 1 calc R . .
C26 C 0.4048(3) 1.3239(3) -0.7853(3) 0.0488(11) Uani 1 1 d . . .
H26 H 0.3964 1.3801 -0.7821 0.059 Uiso 1 1 calc R . .
C14 C 0.0692(3) 1.0269(3) -0.3898(3) 0.0459(11) Uani 1 1 d . . .
H14 H 0.0490 0.9922 -0.3548 0.055 Uiso 1 1 calc R . .
C51 C 0.7273(3) 0.3031(2) -0.7616(3) 0.0447(10) Uani 1 1 d . . .
H51 H 0.6906 0.3301 -0.7345 0.054 Uiso 1 1 calc R . .
C41 C 0.8737(3) 0.7437(3) -1.1167(3) 0.0446(10) Uani 1 1 d . . .
H41 H 0.8846 0.8012 -1.1141 0.053 Uiso 1 1 calc R . .
C15 C 0.0418(3) 1.1071(3) -0.3992(3) 0.0498(11) Uani 1 1 d . . .
H15 H 0.0012 1.1268 -0.3712 0.060 Uiso 1 1 calc R . .
C62 C 0.9136(3) 0.3452(3) -1.0259(3) 0.0545(12) Uani 1 1 d . . .
H62 H 0.9390 0.3987 -1.0059 0.065 Uiso 1 1 calc R . .
C66 C 0.6092(3) 0.7198(3) -0.6512(3) 0.0475(11) Uani 1 1 d . . .
H66 H 0.5822 0.6934 -0.6148 0.057 Uiso 1 1 calc R . .
C23 C 0.0311(4) 1.3508(3) -0.6498(3) 0.0560(12) Uani 1 1 d . . .
H23 H -0.0329 1.3568 -0.6869 0.067 Uiso 1 1 calc R . .
C10 C -0.0102(4) 0.6435(3) -0.6114(4) 0.0663(15) Uani 1 1 d . . .
H10 H -0.0732 0.6209 -0.6455 0.080 Uiso 1 1 calc R . .
C20 C 0.2209(3) 1.3304(3) -0.5428(3) 0.0552(12) Uani 1 1 d . . .
H20 H 0.2859 1.3243 -0.5072 0.066 Uiso 1 1 calc R . .
C12 C 0.1129(4) 0.6595(3) -0.4813(3) 0.0691(15) Uani 1 1 d . . .
H12 H 0.1336 0.6470 -0.4271 0.083 Uiso 1 1 calc R . .
C21 C 0.1941(4) 1.4084(3) -0.5690(3) 0.0632(14) Uani 1 1 d . . .
H21 H 0.2408 1.4544 -0.5502 0.076 Uiso 1 1 calc R . .
C73 C 0.5913(5) 0.4126(3) -0.5781(3) 0.0728(16) Uani 1 1 d . . .
H73 H 0.6281 0.3706 -0.5501 0.087 Uiso 1 1 calc R . .
C59 C 0.8363(5) 0.1869(3) -1.0881(3) 0.0772(17) Uani 1 1 d . . .
H59 H 0.8099 0.1340 -1.1096 0.093 Uiso 1 1 calc R . .
C11 C 0.0210(5) 0.6246(3) -0.5324(4) 0.0717(17) Uani 1 1 d . . .
H11 H -0.0198 0.5881 -0.5128 0.086 Uiso 1 1 calc R . .
C32 C 0.5958(4) 1.0490(3) -0.8277(3) 0.0652(14) Uani 1 1 d . . .
H32 H 0.6302 1.0955 -0.7962 0.078 Uiso 1 1 calc R . .
C49 C 0.9038(4) 0.9354(3) -0.8739(4) 0.0732(16) Uani 1 1 d . . .
H49 H 0.9357 0.9488 -0.8194 0.088 Uiso 1 1 calc R . .
C61 C 0.9472(4) 0.3082(4) -1.0835(3) 0.0735(17) Uani 1 1 d . . .
H61 H 0.9963 0.3365 -1.1014 0.088 Uiso 1 1 calc R . .
C72 C 0.4955(5) 0.4212(3) -0.5766(3) 0.0789(17) Uani 1 1 d . . .
H72 H 0.4667 0.3849 -0.5476 0.095 Uiso 1 1 calc R . .
C71 C 0.4418(5) 0.4823(4) -0.6171(4) 0.0801(17) Uani 1 1 d . . .
H71 H 0.3763 0.4883 -0.6157 0.096 Uiso 1 1 calc R . .
C48 C 0.8921(5) 0.9959(3) -0.9293(5) 0.092(2) Uani 1 1 d . . .
H48 H 0.9184 1.0500 -0.9126 0.111 Uiso 1 1 calc R . .
C60 C 0.9083(5) 0.2302(4) -1.1138(3) 0.082(2) Uani 1 1 d . . .
H60 H 0.9309 0.2061 -1.1525 0.098 Uiso 1 1 calc R . .
C47 C 0.8416(5) 0.9770(3) -1.0097(5) 0.091(2) Uani 1 1 d . . .
H47 H 0.8314 1.0186 -1.0469 0.110 Uiso 1 1 calc R . .
C33 C 0.6442(4) 1.0050(4) -0.8705(4) 0.0857(19) Uani 1 1 d . . .
H33 H 0.7108 1.0223 -0.8675 0.103 Uiso 1 1 calc R . .
O19 O 0.5271(2) 0.39697(16) -0.97708(17) 0.0427(7) Uani 1 1 d . . .
N14 N 0.5359(2) 0.3352(2) -1.0185(2) 0.0385(8) Uani 1 1 d . . .
O18 O 0.5654(2) 0.27130(18) -0.9848(2) 0.0601(9) Uani 1 1 d . . .
O20 O 0.5154(2) 0.3416(2) -1.09278(19) 0.0570(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 O8 1.925(3) . ?
Cu3 O1 1.966(2) . ?
Cu3 N15 1.969(3) . ?
Cu3 N3 1.969(3) . ?
Cu3 O2 2.405(4) . ?
Cu4 O12 1.930(3) . ?
Cu4 O7 1.962(2) . ?
Cu4 N12 1.968(3) . ?
Cu4 N9 1.985(3) . ?
Cu2 O1 1.947(2) . ?
Cu2 O3 1.957(2) . ?
Cu2 N2 1.960(3) . ?
Cu2 N6 2.002(3) . ?
Cu1 09 1.929(3) . ?
Cu1 O1 1.948(2) . ?
Cu1 N1 1.963(3) . ?
Cu1 N4 1.972(3) . ?
Cu1 O4 2.423(3) . ?
Cu5 O11 1.925(3) . ?
Cu5 O7 1.963(2) . ?
Cu5 N11 1.977(3) . ?
Cu5 N10 1.979(3) . ?
Cu6 O10 1.938(3) . ?
Cu6 O7 1.940(2) . ?
Cu6 N8 1.958(3) . ?
Cu6 N16 1.976(3) . ?
C27 C26 1.381(6) . ?
C27 C28 1.386(5) . ?
C25 N3 1.327(5) . ?
C25 C26 1.366(5) . ?
O11 N16 1.340(4) . ?
C2 C1 1.362(5) . ?
C2 C3 1.372(6) . ?
C38 N8 1.335(5) . ?
C38 C39 1.360(6) . ?
O8 N6 1.327(4) . ?
O10 N12 1.335(4) . ?
O4 N5 1.274(4) . ?
O3 N4 1.332(4) . ?
C39 C40 1.374(6) . ?
C34 C33 1.342(8) . ?
C34 C35 1.359(7) . ?
N3 C29 1.352(5) . ?
N6 C18 1.298(4) . ?
O12 N11 1.341(4) . ?
N11 C68 1.284(5) . ?
C35 C36 1.384(7) . ?
N5 O5 1.212(4) . ?
N5 O6 1.248(5) . ?
N8 C42 1.354(5) . ?
O14 N7 1.235(5) . ?
09 N15 1.347(4) . ?
N15 C30 1.289(5) . ?
N1 C1 1.346(5) . ?
N1 C5 1.354(5) . ?
C55 N9 1.344(5) . ?
C55 C54 1.386(5) . ?
C55 C56 1.480(5) . ?
O16 N13 1.244(5) . ?
N10 C63 1.333(5) . ?
N10 C67 1.348(5) . ?
N4 C6 1.299(4) . ?
C5 C4 1.372(5) . ?
C5 C6 1.477(5) . ?
N13 O15 1.228(5) . ?
N13 O17 1.231(5) . ?
N12 C56 1.300(5) . ?
C3 C4 1.388(6) . ?
N7 O13 1.214(5) . ?
N7 O2 1.221(5) . ?
C63 C64 1.387(6) . ?
N16 C43 1.290(5) . ?
N2 C13 1.338(5) . ?
N2 C17 1.365(5) . ?
N9 C51 1.325(5) . ?
C54 C53 1.383(6) . ?
C17 C16 1.377(5) . ?
C17 C18 1.475(5) . ?
C31 C32 1.366(6) . ?
C31 C36 1.382(6) . ?
C31 C30 1.483(5) . ?
C69 C74 1.367(6) . ?
C69 C70 1.375(6) . ?
C69 C68 1.481(5) . ?
C70 C71 1.379(7) . ?
C29 C28 1.381(5) . ?
C29 C30 1.479(5) . ?
C67 C66 1.381(5) . ?
C67 C68 1.489(5) . ?
C53 C52 1.378(6) . ?
C65 C64 1.362(6) . ?
C65 C66 1.379(6) . ?
C74 C73 1.394(7) . ?
C40 C41 1.373(6) . ?
C13 C14 1.379(6) . ?
C6 C7 1.486(5) . ?
C7 C9 1.381(6) . ?
C7 C8 1.386(6) . ?
C45 C46 1.378(6) . ?
C45 C50 1.384(6) . ?
C45 C43 1.476(5) . ?
C18 C19 1.481(5) . ?
C56 C57 1.480(5) . ?
C43 C42 1.492(5) . ?
C57 C58 1.384(6) . ?
C57 C62 1.391(6) . ?
C19 C24 1.366(5) . ?
C19 C20 1.378(5) . ?
C8 C12 1.382(6) . ?
C24 C23 1.383(6) . ?
C50 C49 1.381(6) . ?
C42 C41 1.379(5) . ?
C52 C51 1.387(6) . ?
C16 C15 1.381(6) . ?
C9 C10 1.393(6) . ?
C46 C47 1.402(7) . ?
C58 C59 1.386(7) . ?
C22 C21 1.364(7) . ?
C22 C23 1.364(6) . ?
C14 C15 1.379(6) . ?
C62 C61 1.393(7) . ?
C10 C11 1.357(8) . ?
C20 C21 1.385(6) . ?
C12 C11 1.374(8) . ?
C73 C72 1.357(8) . ?
C59 C60 1.371(8) . ?
C32 C33 1.384(6) . ?
C49 C48 1.368(8) . ?
C61 C60 1.365(8) . ?
C72 C71 1.351(7) . ?
C48 C47 1.376(9) . ?
O19 N14 1.269(4) . ?
N14 O18 1.228(4) . ?
N14 O20 1.247(4) . ?

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
O8 Cu3 O1 93.61(10) . . ?
O8 Cu3 N15 177.05(12) . . ?
O1 Cu3 N15 89.34(11) . . ?
O8 Cu3 N3 96.50(11) . . ?
O1 Cu3 N3 164.45(11) . . ?
N15 Cu3 N3 80.66(12) . . ?
O8 Cu3 O2 88.99(13) . . ?
O1 Cu3 O2 99.13(13) . . ?
N15 Cu3 O2 90.31(14) . . ?
N3 Cu3 O2 92.85(13) . . ?
O12 Cu4 O7 92.19(10) . . ?
O12 Cu4 N12 176.95(13) . . ?
O7 Cu4 N12 90.22(11) . . ?
O12 Cu4 N9 96.59(12) . . ?
O7 Cu4 N9 170.96(12) . . ?
N12 Cu4 N9 81.08(13) . . ?
O1 Cu2 O3 95.61(10) . . ?
O1 Cu2 N2 165.24(12) . . ?
O3 Cu2 N2 97.10(11) . . ?
O1 Cu2 N6 88.36(11) . . ?
O3 Cu2 N6 166.03(12) . . ?
N2 Cu2 N6 81.07(13) . . ?
09 Cu1 O1 93.04(10) . . ?
09 Cu1 N1 93.12(12) . . ?
O1 Cu1 N1 172.04(11) . . ?
09 Cu1 N4 170.28(13) . . ?
O1 Cu1 N4 91.53(11) . . ?
N1 Cu1 N4 81.64(12) . . ?
09 Cu1 O4 97.03(11) . . ?
O1 Cu1 O4 82.48(10) . . ?
N1 Cu1 O4 101.75(11) . . ?
N4 Cu1 O4 92.07(11) . . ?
O11 Cu5 O7 94.02(11) . . ?
O11 Cu5 N11 174.88(12) . . ?
O7 Cu5 N11 88.81(11) . . ?
O11 Cu5 N10 95.71(12) . . ?
O7 Cu5 N10 165.80(12) . . ?
N11 Cu5 N10 80.76(13) . . ?
O10 Cu6 O7 94.01(10) . . ?
O10 Cu6 N8 95.54(12) . . ?
O7 Cu6 N8 170.30(12) . . ?
O10 Cu6 N16 165.26(13) . . ?
O7 Cu6 N16 90.28(11) . . ?
N8 Cu6 N16 80.89(13) . . ?
C26 C27 C28 120.1(4) . . ?
N3 C25 C26 122.7(4) . . ?
N16 O11 Cu5 113.1(2) . . ?
C1 C2 C3 118.8(4) . . ?
N8 C38 C39 123.6(4) . . ?
N6 O8 Cu3 114.4(2) . . ?
N12 O10 Cu6 114.2(2) . . ?
N5 O4 Cu1 110.7(2) . . ?
N4 O3 Cu2 112.3(2) . . ?
C38 C39 C40 117.6(4) . . ?
Cu6 O7 Cu4 112.46(12) . . ?
Cu6 O7 Cu5 110.04(11) . . ?
Cu4 O7 Cu5 107.03(12) . . ?
Cu2 O1 Cu1 111.70(11) . . ?
Cu2 O1 Cu3 112.01(11) . . ?
Cu1 O1 Cu3 109.24(12) . . ?
C33 C34 C35 119.4(5) . . ?
C25 N3 C29 119.4(3) . . ?
C25 N3 Cu3 126.5(3) . . ?
C29 N3 Cu3 114.0(2) . . ?
C18 N6 O8 119.6(3) . . ?
C18 N6 Cu2 115.4(3) . . ?
O8 N6 Cu2 124.0(2) . . ?
N11 O12 Cu4 110.7(2) . . ?
C68 N11 O12 119.4(3) . . ?
C68 N11 Cu5 117.0(3) . . ?
O12 N11 Cu5 123.0(2) . . ?
C34 C35 C36 121.0(5) . . ?
O5 N5 O6 121.6(4) . . ?
O5 N5 O4 120.1(4) . . ?
O6 N5 O4 118.3(4) . . ?
C38 N8 C42 118.9(3) . . ?
C38 N8 Cu6 126.6(3) . . ?
C42 N8 Cu6 114.4(3) . . ?
N15 09 Cu1 112.65(19) . . ?
C30 N15 09 119.5(3) . . ?
C30 N15 Cu3 117.6(2) . . ?
09 N15 Cu3 122.8(2) . . ?
C1 N1 C5 119.2(3) . . ?
C1 N1 Cu1 127.0(3) . . ?
C5 N1 Cu1 113.7(2) . . ?
N9 C55 C54 120.6(4) . . ?
N9 C55 C56 115.8(3) . . ?
C54 C55 C56 123.6(4) . . ?
C63 N10 C67 119.9(3) . . ?
C63 N10 Cu5 126.1(3) . . ?
C67 N10 Cu5 113.3(2) . . ?
C6 N4 O3 120.3(3) . . ?
C6 N4 Cu1 115.8(3) . . ?
O3 N4 Cu1 123.8(2) . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 C6 114.5(3) . . ?
C4 C5 C6 124.4(4) . . ?
O15 N13 O17 120.4(4) . . ?
O15 N13 O16 118.9(4) . . ?
O17 N13 O16 120.3(4) . . ?
C56 N12 O10 119.3(3) . . ?
C56 N12 Cu4 117.0(3) . . ?
O10 N12 Cu4 123.3(2) . . ?
C2 C3 C4 119.9(4) . . ?
O13 N7 O2 121.9(5) . . ?
O13 N7 O14 118.6(5) . . ?
O2 N7 O14 119.6(5) . . ?
N10 C63 C64 121.6(4) . . ?
C43 N16 O11 119.2(3) . . ?
C43 N16 Cu6 117.3(3) . . ?
O11 N16 Cu6 123.1(2) . . ?
C13 N2 C17 119.3(3) . . ?
C13 N2 Cu2 126.5(3) . . ?
C17 N2 Cu2 114.0(2) . . ?
C51 N9 C55 120.5(3) . . ?
C51 N9 Cu4 126.2(3) . . ?
C55 N9 Cu4 112.9(3) . . ?
C53 C54 C55 119.0(4) . . ?
N2 C17 C16 120.6(4) . . ?
N2 C17 C18 114.7(3) . . ?
C16 C17 C18 124.7(3) . . ?
C32 C31 C36 118.6(4) . . ?
C32 C31 C30 120.6(4) . . ?
C36 C31 C30 120.8(4) . . ?
N1 C1 C2 122.2(4) . . ?
C74 C69 C70 117.8(4) . . ?
C74 C69 C68 121.5(4) . . ?
C70 C69 C68 120.5(4) . . ?
N7 O2 Cu3 115.7(3) . . ?
C69 C70 C71 121.6(5) . . ?
C5 C4 C3 118.7(4) . . ?
C35 C36 C31 119.6(5) . . ?
N3 C29 C28 121.3(3) . . ?
N3 C29 C30 114.7(3) . . ?
C28 C29 C30 124.0(3) . . ?
N15 C30 C29 113.0(3) . . ?
N15 C30 C31 123.3(3) . . ?
C29 C30 C31 123.6(3) . . ?
N10 C67 C66 120.8(4) . . ?
N10 C67 C68 114.9(3) . . ?
C66 C67 C68 124.3(4) . . ?
N11 C68 C69 123.3(3) . . ?
N11 C68 C67 113.2(3) . . ?
C69 C68 C67 123.4(3) . . ?
C52 C53 C54 119.6(4) . . ?
C64 C65 C66 120.2(4) . . ?
C65 C64 C63 118.6(4) . . ?
C69 C74 C73 120.7(5) . . ?
C41 C40 C39 119.9(4) . . ?
N2 C13 C14 122.4(4) . . ?
C29 C28 C27 118.2(4) . . ?
N4 C6 C5 114.3(3) . . ?
N4 C6 C7 125.3(3) . . ?
C5 C6 C7 120.4(3) . . ?
C9 C7 C8 119.2(4) . . ?
C9 C7 C6 120.8(4) . . ?
C8 C7 C6 119.9(4) . . ?
C46 C45 C50 119.3(4) . . ?
C46 C45 C43 121.9(4) . . ?
C50 C45 C43 118.7(4) . . ?
N6 C18 C17 113.9(3) . . ?
N6 C18 C19 122.4(3) . . ?
C17 C18 C19 123.7(3) . . ?
N12 C56 C55 112.4(3) . . ?
N12 C56 C57 124.8(4) . . ?
C55 C56 C57 122.8(3) . . ?
N16 C43 C45 124.3(4) . . ?
N16 C43 C42 112.7(3) . . ?
C45 C43 C42 122.6(3) . . ?
C58 C57 C62 119.6(4) . . ?
C58 C57 C56 119.7(4) . . ?
C62 C57 C56 120.6(4) . . ?
C24 C19 C20 118.0(4) . . ?
C24 C19 C18 120.5(4) . . ?
C20 C19 C18 121.4(4) . . ?
C12 C8 C7 119.9(5) . . ?
C19 C24 C23 121.8(4) . . ?
C49 C50 C45 120.7(5) . . ?
N8 C42 C41 120.0(4) . . ?
N8 C42 C43 114.3(3) . . ?
C41 C42 C43 125.7(4) . . ?
C53 C52 C51 118.5(4) . . ?
C17 C16 C15 119.3(4) . . ?
C7 C9 C10 119.9(5) . . ?
C45 C46 C47 119.7(5) . . ?
C57 C58 C59 120.4(5) . . ?
C21 C22 C23 119.8(4) . . ?
C25 C26 C27 118.2(4) . . ?
C13 C14 C15 118.2(4) . . ?
N9 C51 C52 121.7(4) . . ?
C40 C41 C42 119.8(4) . . ?
C16 C15 C14 120.0(4) . . ?
C57 C62 C61 119.4(5) . . ?
C65 C66 C67 118.9(4) . . ?
C22 C23 C24 119.4(4) . . ?
C11 C10 C9 120.5(5) . . ?
C19 C20 C21 120.5(4) . . ?
C11 C12 C8 120.5(5) . . ?
C22 C21 C20 120.4(4) . . ?
C72 C73 C74 119.9(5) . . ?
C60 C59 C58 119.5(6) . . ?
C10 C11 C12 119.9(5) . . ?
C31 C32 C33 120.5(5) . . ?
C48 C49 C50 120.0(6) . . ?
C60 C61 C62 120.1(5) . . ?
C71 C72 C73 120.3(5) . . ?
C72 C71 C70 119.8(5) . . ?
C49 C48 C47 120.3(5) . . ?
C61 C60 C59 121.1(5) . . ?
C48 C47 C46 119.9(6) . . ?
C34 C33 C32 120.9(5) . . ?
O18 N14 O20 121.8(3) . . ?
O18 N14 O19 119.6(4) . . ?
O20 N14 O19 118.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.70
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.070
_exptl_crystal_preparation       ', Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1497510'
_audit_update_record             
;
2016-08-21 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H26 Cu2 Mn N10 O10'
_chemical_formula_weight         904.66

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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+1/4'
'-y+1/2, x+1/2, z+3/4'

_cell_length_a                   19.165(5)
_cell_length_b                   19.165(6)
_cell_length_c                   18.967(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6967(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6653
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.7

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_F_000             3656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.642
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            144993
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         25.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6653
_reflns_number_gt                5571
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT  A'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+3.0525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.004(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6653
_refine_ls_number_parameters     524
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9387(2) 0.7195(2) 0.9220(3) 0.0282(11) Uani 1 1 d . . . . .
C2 C 0.9779(3) 0.6631(3) 0.8998(3) 0.0393(13) Uani 1 1 d . . . . .
H2 H 1.0029 0.6366 0.9322 0.047 Uiso 1 1 calc R U . . .
C3 C 0.9796(3) 0.6466(3) 0.8289(3) 0.0487(15) Uani 1 1 d . . . . .
H3 H 1.0053 0.6085 0.8130 0.058 Uiso 1 1 calc R U . . .
C4 C 0.9430(3) 0.6871(3) 0.7822(3) 0.0483(16) Uani 1 1 d . . . . .
H4 H 0.9442 0.6775 0.7342 0.058 Uiso 1 1 calc R U . . .
C5 C 0.9043(3) 0.7426(3) 0.8075(3) 0.0357(13) Uani 1 1 d . . . . .
H5 H 0.8788 0.7694 0.7757 0.043 Uiso 1 1 calc R U . . .
C6 C 0.9379(2) 0.7464(2) 0.9984(2) 0.0251(10) Uani 1 1 d . . . . .
C7 C 0.9394(2) 0.6861(2) 1.0505(3) 0.0280(11) Uani 1 1 d . . . . .
C8 C 0.8860(3) 0.6384(3) 1.0570(3) 0.0405(14) Uani 1 1 d . . . . .
H8 H 0.8461 0.6424 1.0294 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8927(3) 0.5844(3) 1.1051(3) 0.0527(16) Uani 1 1 d . . . . .
H9 H 0.8573 0.5516 1.1102 0.063 Uiso 1 1 calc R U . . .
C10 C 0.9525(3) 0.5802(3) 1.1453(3) 0.0532(17) Uani 1 1 d . . . . .
H10 H 0.9581 0.5442 1.1777 0.064 Uiso 1 1 calc R U . . .
C11 C 1.0034(3) 0.6294(3) 1.1369(3) 0.0434(14) Uani 1 1 d . . . . .
H11 H 1.0433 0.6266 1.1645 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7598(3) 0.8784(3) 0.8034(3) 0.0365(13) Uani 1 1 d . . . . .
H12 H 0.7327 0.8400 0.8157 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7376(3) 0.9204(3) 0.7490(3) 0.0451(14) Uani 1 1 d . . . . .
H13 H 0.6962 0.9107 0.7252 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7773(3) 0.9767(3) 0.7305(3) 0.0459(15) Uani 1 1 d . . . . .
H14 H 0.7631 1.0062 0.6944 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8393(3) 0.9892(3) 0.7666(2) 0.0371(12) Uani 1 1 d . . . . .
H15 H 0.8672 1.0270 0.7545 0.044 Uiso 1 1 calc R U . . .
C16 C 0.8589(2) 0.9452(2) 0.8203(2) 0.0261(11) Uani 1 1 d . . . . .
C17 C 0.9297(3) 0.9536(2) 0.8586(2) 0.0263(11) Uani 1 1 d . . . . .
C18 C 0.9865(3) 0.8936(3) 0.7515(3) 0.0360(12) Uani 1 1 d . . . . .
H18 H 0.9591 0.9199 0.7210 0.043 Uiso 1 1 calc R U . . .
C19 C 1.0321(3) 0.8440(3) 0.7256(3) 0.0431(14) Uani 1 1 d . . . . .
H19 H 1.0349 0.8361 0.6773 0.052 Uiso 1 1 calc R U . . .
C20 C 1.0730(3) 0.8065(3) 0.7706(3) 0.0408(13) Uani 1 1 d . . . . .
H20 H 1.1032 0.7722 0.7541 0.049 Uiso 1 1 calc R U . . .
C21 C 1.0677(3) 0.8213(3) 0.8420(3) 0.0380(13) Uani 1 1 d . . . . .
H21 H 1.0964 0.7972 0.8732 0.046 Uiso 1 1 calc R U . . .
C22 C 1.0960(3) 1.0255(3) 0.9351(3) 0.0330(12) Uani 1 1 d . . . . .
H22 H 1.0560 1.0342 0.9087 0.040 Uiso 1 1 calc R U . . .
C23 C 1.1500(3) 1.0730(3) 0.9330(3) 0.0427(14) Uani 1 1 d . . . . .
H23 H 1.1469 1.1125 0.9047 0.051 Uiso 1 1 calc R U . . .
C24 C 1.2079(3) 1.0612(3) 0.9732(3) 0.0516(16) Uani 1 1 d . . . . .
H24 H 1.2445 1.0931 0.9734 0.062 Uiso 1 1 calc R U . . .
C25 C 1.2114(3) 1.0020(3) 1.0130(3) 0.0466(15) Uani 1 1 d . . . . .
H25 H 1.2502 0.9937 1.0413 0.056 Uiso 1 1 calc R U . . .
C26 C 1.1570(3) 0.9539(3) 1.0113(2) 0.0300(11) Uani 1 1 d . . . . .
C27 C 1.1593(3) 0.8835(3) 1.0491(2) 0.0317(12) Uani 1 1 d . . . . .
C28 C 1.1877(2) 0.8277(3) 0.9978(3) 0.0324(12) Uani 1 1 d . . . . .
C29 C 1.2428(3) 0.8407(3) 0.9529(3) 0.0483(15) Uani 1 1 d . . . . .
H29 H 1.2661 0.8833 0.9540 0.058 Uiso 1 1 calc R U . . .
C30 C 1.2629(3) 0.7882(4) 0.9055(3) 0.0603(19) Uani 1 1 d . . . . .
H30 H 1.3003 0.7951 0.8751 0.072 Uiso 1 1 calc R U . . .
C31 C 1.2266(3) 0.7268(4) 0.9046(3) 0.0543(17) Uani 1 1 d . . . . .
H31 H 1.2377 0.6919 0.8724 0.065 Uiso 1 1 calc R U . . .
C32 C 1.1732(3) 0.7175(3) 0.9526(3) 0.0442(14) Uani 1 1 d . . . . .
H32 H 1.1495 0.6752 0.9529 0.053 Uiso 1 1 calc R U . . .
C70 C 0.9824(2) 0.9035(2) 0.8237(2) 0.0260(10) Uani 1 1 d . . . . .
N1 N 0.9021(2) 0.7590(2) 0.8762(2) 0.0282(9) Uani 1 1 d . . . . .
N2 N 0.9977(2) 0.6818(2) 1.0901(2) 0.0322(9) Uani 1 1 d . . . . .
N3 N 0.8190(2) 0.8904(2) 0.83949(19) 0.0269(9) Uani 1 1 d . . . . .
N4 N 1.0235(2) 0.8688(2) 0.8683(2) 0.0292(9) Uani 1 1 d . . . . .
N5 N 1.0991(2) 0.9665(2) 0.9742(2) 0.0302(10) Uani 1 1 d . . . . .
N6 N 1.1543(2) 0.7664(2) 0.9985(2) 0.0336(10) Uani 1 1 d . . . . .
N7 N 1.1239(2) 0.7289(3) 1.1555(2) 0.0471(13) Uani 1 1 d . . . . .
N8 N 1.1843(3) 0.7433(2) 1.1563(2) 0.0412(12) Uani 1 1 d . . . . .
N9 N 1.2439(2) 0.7564(3) 1.1577(3) 0.0484(12) Uani 1 1 d . . . . .
N10 N 0.9897(7) 0.6245(6) 0.5976(6) 0.120(3) Uani 1 1 d . U . . .
O1 O 0.87688(16) 0.78532(15) 1.00607(16) 0.0255(7) Uani 1 1 d . . . . .
O2 O 0.99781(16) 0.78602(16) 1.00679(17) 0.0286(8) Uani 1 1 d . . . . .
O1W O 1.4133(5) 0.8531(5) 0.8290(6) 0.112(3) Uani 0.7 1 d . U P A 1
O1WA O 1.3619(11) 0.8603(10) 0.7775(13) 0.107(7) Uani 0.3 1 d . U P B 2
O3 O 0.92360(16) 0.93867(16) 0.92937(15) 0.0256(7) Uani 1 1 d . . . . .
O4 O 0.95479(17) 1.02231(16) 0.84637(16) 0.0301(8) Uani 1 1 d . . . . .
H40 H 0.9280 1.0506 0.8642 0.045 Uiso 1 1 calc R U . . .
O5 O 1.09337(16) 0.86460(16) 1.07150(17) 0.0293(8) Uani 1 1 d . . . . .
O6 O 1.20716(18) 0.89364(19) 1.10579(18) 0.0399(9) Uani 1 1 d . . . . .
H6 H 1.2107 0.8574 1.1285 0.060 Uiso 1 1 calc R U . . .
O8 O 1.0345(8) 0.6641(10) 0.6345(8) 0.139(5) Uani 0.5 1 d . U P C 1
O8A O 0.9876(9) 0.5882(7) 0.6535(7) 0.122(5) Uani 0.5 1 d . U P C 2
O9 O 0.9254(5) 0.6358(5) 0.5980(5) 0.167(4) Uani 1 1 d . U . . .
O10 O 1.0156(6) 0.6130(6) 0.5457(6) 0.220(5) Uani 1 1 d . U . . .
Mn1 Mn 1.00919(4) 0.89155(4) 0.98671(3) 0.02405(17) Uani 1 1 d . . . . .
Cu1 Cu 0.84445(3) 0.83296(3) 0.92265(3) 0.02605(14) Uani 1 1 d . . . . .
Cu2 Cu 1.06608(3) 0.76006(3) 1.07541(3) 0.03121(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.350(6) . ?
C1 C2 1.382(7) . ?
C1 C6 1.539(7) . ?
C2 C3 1.383(7) . ?
C3 C4 1.371(8) . ?
C4 C5 1.381(7) . ?
C5 N1 1.341(6) . ?
C6 O2 1.385(5) . ?
C6 O1 1.395(5) . ?
C6 C7 1.522(6) . ?
C7 N2 1.350(6) . ?
C7 C8 1.376(7) . ?
C8 C9 1.386(7) . ?
C9 C10 1.379(8) . ?
C10 C11 1.366(8) . ?
C11 N2 1.344(6) . ?
C12 N3 1.345(6) . ?
C12 C13 1.376(7) . ?
C13 C14 1.366(8) . ?
C14 C15 1.392(7) . ?
C15 C16 1.375(6) . ?
C16 N3 1.349(6) . ?
C16 C17 1.547(6) . ?
C17 O3 1.378(5) . ?
C17 O4 1.421(6) . ?
C17 C70 1.544(7) . ?
C18 C19 1.382(7) . ?
C18 C70 1.385(6) . ?
C19 C20 1.364(7) . ?
C20 C21 1.387(7) . ?
C21 N4 1.340(6) . ?
C22 N5 1.353(6) . ?
C22 C23 1.379(7) . ?
C23 C24 1.365(8) . ?
C24 C25 1.365(8) . ?
C25 C26 1.392(7) . ?
C26 N5 1.335(6) . ?
C26 C27 1.529(7) . ?
C27 O5 1.381(6) . ?
C27 O6 1.426(6) . ?
C27 C28 1.544(7) . ?
C28 N6 1.339(6) . ?
C28 C29 1.379(7) . ?
C29 C30 1.403(9) . ?
C30 C31 1.367(9) . ?
C31 C32 1.381(8) . ?
C32 N6 1.330(7) . ?
C70 N4 1.332(6) . ?
N1 Cu1 2.001(4) . ?
N2 Cu2 2.011(4) . ?
N3 Cu1 1.984(4) . ?
N4 Mn1 2.305(4) . ?
N5 Mn1 2.257(4) . ?
N6 Cu2 2.236(4) . ?
N7 N8 1.191(6) . ?
N7 Cu2 1.972(4) . ?
N8 N9 1.170(6) . ?
N10 O10 1.125(11) . ?
N10 O9 1.252(12) . ?
N10 O8A 1.269(14) . ?
N10 O8 1.342(17) . ?
O1 Cu1 1.930(3) . ?
O1 Cu1 1.955(3) 6_557 ?
O2 Cu2 1.911(3) . ?
O2 Mn1 2.070(3) . ?
O3 Mn1 2.165(3) . ?
O3 Mn1 2.176(3) 6_557 ?
O5 Cu2 2.072(3) . ?
O5 Mn1 2.336(3) . ?
Mn1 O3 2.177(3) 6_557 ?
Mn1 Mn1 3.2279(17) 6_557 ?
Cu1 O1 1.955(3) 6_557 ?
Cu1 Cu1 2.9508(13) 6_557 ?

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
N1 C1 C2 121.7(5) . . ?
N1 C1 C6 114.5(4) . . ?
C2 C1 C6 123.6(4) . . ?
C1 C2 C3 119.2(5) . . ?
C4 C3 C2 119.1(5) . . ?
C3 C4 C5 119.2(5) . . ?
N1 C5 C4 122.3(5) . . ?
O2 C6 O1 113.0(4) . . ?
O2 C6 C7 109.1(4) . . ?
O1 C6 C7 110.7(4) . . ?
O2 C6 C1 106.5(4) . . ?
O1 C6 C1 106.5(4) . . ?
C7 C6 C1 110.9(4) . . ?
N2 C7 C8 121.7(4) . . ?
N2 C7 C6 115.0(4) . . ?
C8 C7 C6 123.3(4) . . ?
C7 C8 C9 119.1(5) . . ?
C10 C9 C8 119.0(5) . . ?
C11 C10 C9 119.2(5) . . ?
N2 C11 C10 122.4(5) . . ?
N3 C12 C13 122.8(5) . . ?
C14 C13 C12 118.8(5) . . ?
C13 C14 C15 119.1(5) . . ?
C16 C15 C14 119.4(5) . . ?
N3 C16 C15 121.6(4) . . ?
N3 C16 C17 116.9(4) . . ?
C15 C16 C17 121.5(4) . . ?
O3 C17 O4 112.4(4) . . ?
O3 C17 C70 110.1(4) . . ?
O4 C17 C70 106.6(4) . . ?
O3 C17 C16 111.2(4) . . ?
O4 C17 C16 108.5(4) . . ?
C70 C17 C16 107.9(4) . . ?
C19 C18 C70 118.8(5) . . ?
C20 C19 C18 120.2(5) . . ?
C19 C20 C21 117.5(5) . . ?
N4 C21 C20 123.2(5) . . ?
N5 C22 C23 122.2(5) . . ?
C24 C23 C22 119.1(5) . . ?
C23 C24 C25 119.1(5) . . ?
C24 C25 C26 120.0(5) . . ?
N5 C26 C25 121.0(5) . . ?
N5 C26 C27 115.5(4) . . ?
C25 C26 C27 123.4(5) . . ?
O5 C27 O6 113.1(4) . . ?
O5 C27 C26 110.4(4) . . ?
O6 C27 C26 104.6(4) . . ?
O5 C27 C28 109.6(4) . . ?
O6 C27 C28 110.0(4) . . ?
C26 C27 C28 109.0(4) . . ?
N6 C28 C29 122.1(5) . . ?
N6 C28 C27 115.6(4) . . ?
C29 C28 C27 122.3(5) . . ?
C28 C29 C30 118.4(6) . . ?
C31 C30 C29 119.1(6) . . ?
C30 C31 C32 118.6(6) . . ?
N6 C32 C31 122.9(6) . . ?
N4 C70 C18 121.7(4) . . ?
N4 C70 C17 115.2(4) . . ?
C18 C70 C17 123.1(4) . . ?
C5 N1 C1 118.5(4) . . ?
C5 N1 Cu1 127.7(4) . . ?
C1 N1 Cu1 113.6(3) . . ?
C11 N2 C7 118.6(4) . . ?
C11 N2 Cu2 126.6(4) . . ?
C7 N2 Cu2 114.7(3) . . ?
C12 N3 C16 118.3(4) . . ?
C12 N3 Cu1 121.2(3) . . ?
C16 N3 Cu1 120.4(3) . . ?
C70 N4 C21 118.5(4) . . ?
C70 N4 Mn1 117.0(3) . . ?
C21 N4 Mn1 124.4(3) . . ?
C26 N5 C22 118.5(4) . . ?
C26 N5 Mn1 117.6(3) . . ?
C22 N5 Mn1 123.7(3) . . ?
C32 N6 C28 118.8(5) . . ?
C32 N6 Cu2 126.5(4) . . ?
C28 N6 Cu2 114.6(3) . . ?
N8 N7 Cu2 119.1(4) . . ?
N9 N8 N7 178.9(6) . . ?
O10 N10 O9 118.3(13) . . ?
O10 N10 O8A 129.6(14) . . ?
O9 N10 O8A 93.3(13) . . ?
O10 N10 O8 106.6(15) . . ?
O9 N10 O8 121.9(12) . . ?
C6 O1 Cu1 116.0(3) . . ?
C6 O1 Cu1 138.0(3) . 6_557 ?
Cu1 O1 Cu1 98.87(13) . 6_557 ?
C6 O2 Cu2 120.2(3) . . ?
C6 O2 Mn1 127.0(3) . . ?
Cu2 O2 Mn1 107.91(14) . . ?
C17 O3 Mn1 120.8(3) . . ?
C17 O3 Mn1 127.4(3) . 6_557 ?
Mn1 O3 Mn1 96.05(12) . 6_557 ?
C27 O5 Cu2 119.7(3) . . ?
C27 O5 Mn1 111.2(3) . . ?
Cu2 O5 Mn1 93.67(12) . . ?
O2 Mn1 O3 114.84(12) . . ?
O2 Mn1 O3 94.34(13) . 6_557 ?
O3 Mn1 O3 77.25(12) . 6_557 ?
O2 Mn1 N5 136.22(14) . . ?
O3 Mn1 N5 105.09(13) . . ?
O3 Mn1 N5 111.81(13) 6_557 . ?
O2 Mn1 N4 90.42(14) . . ?
O3 Mn1 N4 71.28(13) . . ?
O3 Mn1 N4 147.13(13) 6_557 . ?
N5 Mn1 N4 85.82(14) . . ?
O2 Mn1 O5 74.33(11) . . ?
O3 Mn1 O5 164.00(12) . . ?
O3 Mn1 O5 89.30(12) 6_557 . ?
N5 Mn1 O5 71.67(13) . . ?
N4 Mn1 O5 123.19(13) . . ?
O2 Mn1 Mn1 125.46(9) . 6_557 ?
O3 Mn1 Mn1 42.11(8) . 6_557 ?
O3 Mn1 Mn1 41.84(8) 6_557 6_557 ?
N5 Mn1 Mn1 96.04(11) . 6_557 ?
N4 Mn1 Mn1 111.53(11) . 6_557 ?
O5 Mn1 Mn1 121.96(9) . 6_557 ?
O1 Cu1 O1 79.82(14) . 6_557 ?
O1 Cu1 N3 173.46(15) . . ?
O1 Cu1 N3 99.70(14) 6_557 . ?
O1 Cu1 N1 81.29(14) . . ?
O1 Cu1 N1 158.37(14) 6_557 . ?
N3 Cu1 N1 100.26(16) . . ?
O1 Cu1 Cu1 40.88(9) . 6_557 ?
O1 Cu1 Cu1 40.25(9) 6_557 6_557 ?
N3 Cu1 Cu1 136.95(11) . 6_557 ?
N1 Cu1 Cu1 122.15(11) . 6_557 ?
O2 Cu2 N7 170.97(17) . . ?
O2 Cu2 N2 80.95(15) . . ?
N7 Cu2 N2 91.91(18) . . ?
O2 Cu2 O5 84.08(13) . . ?
N7 Cu2 O5 100.27(17) . . ?
N2 Cu2 O5 152.96(14) . . ?
O2 Cu2 N6 93.37(14) . . ?
N7 Cu2 N6 95.41(18) . . ?
N2 Cu2 N6 128.57(16) . . ?
O5 Cu2 N6 74.52(14) . . ?

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.058



_exptl_crystal_preparation       ', Magnetic properties'
