# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_mo_I06TB46_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1415989'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H36 Cu4 F3 N5 O13'
_chemical_formula_sum            'C45 H36 Cu4 F3 N5 O13'
_chemical_formula_weight         1165.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.3439(13)
_cell_length_b                   18.937(2)
_cell_length_c                   19.2118(16)
_cell_angle_alpha                90
_cell_angle_beta                 115.388(5)
_cell_angle_gamma                90
_cell_volume                     4385.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    628
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.17

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.336
_exptl_crystal_size_min          0.196
_exptl_absorpt_coefficient_mu    2.001
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4450
_exptl_absorpt_correction_T_max  0.5804
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            179554
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.003
_diffrn_reflns_theta_max         31.315
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13849
_reflns_number_gt                10895
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0751P)²+8.3884P]
 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     SHELXL
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13849
_refine_ls_number_parameters     632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1914
_refine_ls_wR_factor_gt          0.1683
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.84308(3) 0.57417(2) 0.33590(3) 0.03328(12) Uani 1 1 d . . . . .
Cu2 Cu 0.63637(3) 0.50327(2) 0.16985(2) 0.03424(12) Uani 1 1 d . . . . .
Cu3 Cu 0.66803(4) 0.46579(2) 0.32770(2) 0.03190(12) Uani 1 1 d . . . . .
Cu4 Cu 0.87633(4) 0.43483(2) 0.26067(2) 0.03496(12) Uani 1 1 d . . . . .
F1 F 1.4579(2) 0.68499(18) 0.38186(19) 0.0651(8) Uani 1 1 d . . . . .
F2 F 0.6006(4) 0.6859(3) 0.6633(3) 0.132(2) Uani 1 1 d . . . . .
F3 F -0.0140(2) 0.56334(19) 0.0618(2) 0.0686(8) Uani 1 1 d . . . . .
O1 O 0.6835(2) 0.55996(13) 0.28825(14) 0.0329(5) Uani 1 1 d . . . . .
O2 O 0.9952(2) 0.59552(15) 0.35987(19) 0.0467(7) Uani 1 1 d . . . . .
O3 O 1.0357(2) 0.50295(16) 0.30340(19) 0.0489(7) Uani 1 1 d . . . . .
O4 O 0.7920(2) 0.51264(15) 0.19820(16) 0.0393(6) Uani 1 1 d . . . . .
O5 O 0.4803(2) 0.50418(17) 0.13909(17) 0.0466(7) Uani 1 1 d . . . . .
O6 O 0.4736(2) 0.47582(19) 0.24915(17) 0.0495(7) Uani 1 1 d . . . . .
O7 O 0.6703(2) 0.42279(12) 0.23632(13) 0.0329(5) Uani 1 1 d . . . . .
O8 O 0.6719(3) 0.50203(15) 0.42160(17) 0.0460(7) Uani 1 1 d . . . . .
O9 O 0.8167(2) 0.57439(17) 0.45318(17) 0.0455(6) Uani 1 1 d . . . . .
O10 O 0.8588(2) 0.47346(12) 0.34780(14) 0.0320(5) Uani 1 1 d . . . . .
O11 O 0.9200(3) 0.3908(2) 0.18393(19) 0.0585(8) Uani 1 1 d . . . . .
O12 O 0.8831(4) 0.3265(2) 0.0864(2) 0.0765(12) Uani 1 1 d . . . . .
O13 O 0.7525(4) 0.3718(3) 0.1077(3) 0.0908(15) Uani 1 1 d . . . . .
N1 N 0.8000(3) 0.67526(16) 0.32535(19) 0.0378(6) Uani 1 1 d . . . . .
N2 N 0.6284(3) 0.5742(2) 0.09343(19) 0.0441(8) Uani 1 1 d . . . . .
N3 N 0.6628(3) 0.36409(16) 0.35395(17) 0.0356(6) Uani 1 1 d . . . . .
N4 N 0.9271(3) 0.35002(17) 0.32865(18) 0.0392(6) Uani 1 1 d . . . . .
N5 N 0.8514(4) 0.3620(2) 0.1252(2) 0.0519(9) Uani 1 1 d . . . . .
C1 C 0.9369(4) 0.2833(2) 0.3087(3) 0.0525(10) Uani 1 1 d . . . . .
H1A H 0.9259 0.2736 0.2585 0.063 Uiso 1 1 calc R U . . .
C2 C 0.9627(5) 0.2290(3) 0.3608(3) 0.0678(14) Uani 1 1 d . . . . .
H2A H 0.9700 0.1832 0.3462 0.081 Uiso 1 1 calc R U . . .
C3 C 0.9772(5) 0.2427(3) 0.4326(3) 0.0654(14) Uani 1 1 d . . . . .
H3A H 0.9929 0.2064 0.4684 0.078 Uiso 1 1 calc R U . . .
C4 C 0.9685(4) 0.3118(3) 0.4532(3) 0.0528(10) Uani 1 1 d . . . . .
H4A H 0.9808 0.3225 0.5034 0.063 Uiso 1 1 calc R U . . .
C5 C 0.9419(3) 0.3643(2) 0.3992(2) 0.0368(7) Uani 1 1 d . . . . .
C6 C 0.9303(3) 0.4408(2) 0.4152(2) 0.0385(7) Uani 1 1 d . . . . .
H6AA H 0.9016 0.4448 0.4536 0.046 Uiso 1 1 calc R U . . .
H6AB H 1.0023 0.4637 0.4351 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6852(4) 0.3365(2) 0.4224(2) 0.0460(9) Uani 1 1 d . . . . .
H14 H 0.7009 0.3666 0.4640 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6862(5) 0.2641(3) 0.4341(3) 0.0631(13) Uani 1 1 d . . . . .
H15 H 0.7011 0.2462 0.4826 0.076 Uiso 1 1 calc R U . . .
C16 C 0.6651(5) 0.2202(3) 0.3743(3) 0.0674(14) Uani 1 1 d . . . . .
H16 H 0.6654 0.1716 0.3810 0.081 Uiso 1 1 calc R U . . .
C17 C 0.6435(4) 0.2478(2) 0.3043(3) 0.0529(10) Uani 1 1 d . . . . .
H17 H 0.6297 0.2184 0.2624 0.064 Uiso 1 1 calc R U . . .
C18 C 0.6423(3) 0.32042(19) 0.2957(2) 0.0367(7) Uani 1 1 d . . . . .
C19 C 0.6201(3) 0.3564(2) 0.2218(2) 0.0400(8) Uani 1 1 d . . . . .
H19A H 0.6489 0.3281 0.1924 0.048 Uiso 1 1 calc R U . . .
H19B H 0.5407 0.3616 0.1916 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7345(3) 0.5518(2) 0.4599(2) 0.0380(7) Uani 1 1 d . . . . .
C21 C 0.7005(3) 0.5866(2) 0.5161(2) 0.0402(8) Uani 1 1 d . . . . .
C22 C 0.6036(4) 0.5689(3) 0.5195(3) 0.0593(12) Uani 1 1 d . . . . .
H22 H 0.5591 0.5339 0.4869 0.071 Uiso 1 1 calc R U . . .
C23 C 0.5701(5) 0.6014(4) 0.5698(4) 0.0784(18) Uani 1 1 d . . . . .
H23 H 0.5040 0.5889 0.5718 0.094 Uiso 1 1 calc R U . . .
C24 C 0.6355(5) 0.6516(4) 0.6158(4) 0.081(2) Uani 1 1 d . . . . .
C25 C 0.7315(6) 0.6714(4) 0.6147(4) 0.093(2) Uani 1 1 d . . . . .
H25 H 0.7744 0.7072 0.6468 0.112 Uiso 1 1 calc R U . . .
C26 C 0.7652(5) 0.6372(4) 0.5645(3) 0.0715(17) Uani 1 1 d . . . . .
H26 H 0.8326 0.6491 0.5640 0.086 Uiso 1 1 calc R U . . .
C27 C 0.8676(4) 0.7317(2) 0.3422(3) 0.0486(9) Uani 1 1 d . . . . .
H27 H 0.9411 0.7251 0.3509 0.058 Uiso 1 1 calc R U . . .
C28 C 0.8317(5) 0.7990(3) 0.3470(4) 0.0634(13) Uani 1 1 d . . . . .
H28 H 0.8795 0.8373 0.3577 0.076 Uiso 1 1 calc R U . . .
C29 C 0.7253(5) 0.8079(2) 0.3358(4) 0.0703(15) Uani 1 1 d . . . . .
H29 H 0.6994 0.8525 0.3400 0.084 Uiso 1 1 calc R U . . .
C30 C 0.6565(4) 0.7511(2) 0.3182(3) 0.0559(11) Uani 1 1 d . . . . .
H30 H 0.5829 0.7569 0.3098 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6956(3) 0.68452(19) 0.3128(2) 0.0375(7) Uani 1 1 d . . . . .
C32 C 0.6249(3) 0.61961(19) 0.2931(2) 0.0395(8) Uani 1 1 d . . . . .
H32 H 0.5982 0.6118 0.3321 0.047 Uiso 1 1 calc R U . . .
H32B H 0.5610 0.6266 0.2441 0.047 Uiso 1 1 calc R U . . .
C33 C 1.0571(3) 0.5602(2) 0.3373(2) 0.0375(7) Uani 1 1 d . . . . .
C34 C 1.1667(3) 0.5933(2) 0.3533(2) 0.0362(7) Uani 1 1 d . . . . .
C35 C 1.1847(3) 0.6646(2) 0.3705(2) 0.0438(8) Uani 1 1 d . . . . .
H35 H 1.1301 0.6917 0.3756 0.053 Uiso 1 1 calc R U . . .
C36 C 1.2841(4) 0.6956(2) 0.3802(3) 0.0481(9) Uani 1 1 d . . . . .
H36 H 1.2970 0.7435 0.3914 0.058 Uiso 1 1 calc R U . . .
C37 C 1.3620(3) 0.6539(3) 0.3730(2) 0.0462(9) Uani 1 1 d . . . . .
C38 C 1.3476(4) 0.5834(3) 0.3565(3) 0.0529(10) Uani 1 1 d . . . . .
H38 H 1.4029 0.5567 0.3518 0.063 Uiso 1 1 calc R U . . .
C39 C 1.2479(3) 0.5528(2) 0.3470(2) 0.0447(8) Uani 1 1 d . . . . .
H39 H 1.2361 0.5049 0.3363 0.054 Uiso 1 1 calc R U . . .
C40 C 0.5371(4) 0.6080(3) 0.0449(3) 0.0659(15) Uani 1 1 d . . . . .
H40 H 0.4693 0.5968 0.0451 0.079 Uiso 1 1 calc R U . . .
C41 C 0.5404(5) 0.6583(4) -0.0047(4) 0.083(2) Uani 1 1 d . . . . .
H41 H 0.4757 0.6808 -0.0384 0.099 Uiso 1 1 calc R U . . .
C42 C 0.6392(6) 0.6750(4) -0.0041(4) 0.095(3) Uani 1 1 d . . . . .
H42 H 0.6433 0.7105 -0.0362 0.114 Uiso 1 1 calc R U . . .
C44 C 0.7242(3) 0.5902(2) 0.0928(2) 0.0446(9) Uani 1 1 d . . . . .
C43A C 0.7326(5) 0.6402(3) 0.0432(3) 0.0703(16) Uani 1 1 d . . . . .
H43 H 0.8004 0.6498 0.0423 0.084 Uiso 1 1 calc R U . . .
C45 C 0.8214(3) 0.5497(3) 0.1475(3) 0.0478(10) Uani 1 1 d . . . . .
H45A H 0.8464 0.5170 0.1194 0.057 Uiso 1 1 calc R U . . .
H45B H 0.8818 0.5818 0.1760 0.057 Uiso 1 1 calc R U . . .
C46 C 0.4313(3) 0.4939(2) 0.1826(2) 0.0381(7) Uani 1 1 d . . . . .
C47 C 0.3099(3) 0.50734(19) 0.1459(2) 0.0363(7) Uani 1 1 d . . . . .
C48 C 0.2585(3) 0.5369(2) 0.0748(2) 0.0446(8) Uani 1 1 d . . . . .
H48 H 0.2982 0.5448 0.0458 0.054 Uiso 1 1 calc R U . . .
C49 C 0.1485(4) 0.5552(3) 0.0454(3) 0.0504(10) Uani 1 1 d . . . . .
H49 H 0.1130 0.5756 -0.0031 0.060 Uiso 1 1 calc R U . . .
C50 C 0.0927(3) 0.5426(2) 0.0892(3) 0.0473(9) Uani 1 1 d . . . . .
C51 C 0.1377(4) 0.5107(3) 0.1585(3) 0.0572(12) Uani 1 1 d . . . . .
H50 H 0.0963 0.5011 0.1859 0.069 Uiso 1 1 calc R U . . .
C52 C 0.2479(4) 0.4931(2) 0.1866(3) 0.0450(9) Uani 1 1 d . . . . .
H52 H 0.2820 0.4709 0.2343 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O10 1.922(2) . ?
Cu1 O2 1.922(3) . ?
Cu1 O1 1.942(2) . ?
Cu1 N1 1.984(3) . ?
Cu1 O9 2.425(3) . ?
Cu2 O5 1.905(3) . ?
Cu2 O7 1.914(2) . ?
Cu2 O4 1.916(3) . ?
Cu2 N2 1.958(3) . ?
Cu2 O1 2.344(3) . ?
Cu2 Cu3 2.9632(6) . ?
Cu3 O8 1.910(3) . ?
Cu3 O7 1.947(2) . ?
Cu3 O1 1.983(2) . ?
Cu3 N3 2.000(3) . ?
Cu3 O6 2.385(3) . ?
Cu3 O10 2.410(3) . ?
Cu4 O4 1.929(3) . ?
Cu4 O10 1.931(2) . ?
Cu4 O11 1.986(3) . ?
Cu4 N4 1.996(3) . ?
Cu4 O3 2.316(3) . ?
F1 C37 1.351(5) . ?
F2 C24 1.355(6) . ?
F3 C50 1.348(5) . ?
O1 C32 1.399(4) . ?
O2 C33 1.275(5) . ?
O3 C33 1.233(5) . ?
O4 C45 1.386(4) . ?
O5 C46 1.277(5) . ?
O6 C46 1.205(5) . ?
O7 C19 1.396(4) . ?
O8 C20 1.266(5) . ?
O9 C20 1.235(5) . ?
O10 C6 1.381(4) . ?
O11 N5 1.235(5) . ?
O12 N5 1.207(5) . ?
O13 N5 1.228(6) . ?
N1 C31 1.319(5) . ?
N1 C27 1.345(5) . ?
N2 C44 1.320(5) . ?
N2 C40 1.338(5) . ?
N3 C18 1.323(5) . ?
N3 C14 1.324(5) . ?
N4 C5 1.310(5) . ?
N4 C1 1.343(5) . ?
C1 C2 1.371(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.334(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.369(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.503(5) . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
C14 C15 1.387(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.347(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.485(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.491(5) . ?
C21 C26 1.357(6) . ?
C21 C22 1.365(6) . ?
C22 C23 1.372(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.336(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.344(9) . ?
C25 C26 1.386(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.378(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.352(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.360(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.496(5) . ?
C32 H32 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.497(5) . ?
C34 C39 1.374(6) . ?
C34 C35 1.387(6) . ?
C35 C36 1.389(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.360(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.366(7) . ?
C38 C39 1.389(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.362(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.352(9) . ?
C41 H41 0.9300 . ?
C42 C43A 1.357(8) . ?
C42 H42 0.9300 . ?
C44 C43A 1.381(6) . ?
C44 C45 1.486(6) . ?
C43A H43 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.486(5) . ?
C47 C48 1.359(6) . ?
C47 C52 1.387(5) . ?
C48 C49 1.372(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.362(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.347(7) . ?
C51 C52 1.373(6) . ?
C51 H50 0.9300 . ?
C52 H52 0.9300 . ?

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
O10 Cu1 O2 97.47(12) . . ?
O10 Cu1 O1 87.72(10) . . ?
O2 Cu1 O1 166.85(13) . . ?
O10 Cu1 N1 169.07(12) . . ?
O2 Cu1 N1 92.96(13) . . ?
O1 Cu1 N1 82.79(11) . . ?
O10 Cu1 O9 86.73(11) . . ?
O2 Cu1 O9 109.63(12) . . ?
O1 Cu1 O9 82.64(10) . . ?
N1 Cu1 O9 86.68(12) . . ?
O5 Cu2 O7 97.39(12) . . ?
O5 Cu2 O4 174.03(13) . . ?
O7 Cu2 O4 88.07(11) . . ?
O5 Cu2 N2 93.46(13) . . ?
O7 Cu2 N2 165.33(13) . . ?
O4 Cu2 N2 81.58(13) . . ?
O5 Cu2 O1 95.72(12) . . ?
O7 Cu2 O1 80.15(9) . . ?
O4 Cu2 O1 82.79(11) . . ?
N2 Cu2 O1 108.62(13) . . ?
O5 Cu2 Cu3 88.67(9) . . ?
O7 Cu2 Cu3 40.29(7) . . ?
O4 Cu2 Cu3 93.99(8) . . ?
N2 Cu2 Cu3 150.41(12) . . ?
O1 Cu2 Cu3 41.88(6) . . ?
O8 Cu3 O7 175.73(12) . . ?
O8 Cu3 O1 94.17(12) . . ?
O7 Cu3 O1 89.25(10) . . ?
O8 Cu3 N3 95.60(13) . . ?
O7 Cu3 N3 80.82(11) . . ?
O1 Cu3 N3 169.51(12) . . ?
O8 Cu3 O6 98.66(13) . . ?
O7 Cu3 O6 84.03(11) . . ?
O1 Cu3 O6 87.12(11) . . ?
N3 Cu3 O6 95.16(12) . . ?
O8 Cu3 O10 103.18(11) . . ?
O7 Cu3 O10 75.28(9) . . ?
O1 Cu3 O10 74.40(9) . . ?
N3 Cu3 O10 99.59(11) . . ?
O6 Cu3 O10 152.18(9) . . ?
O8 Cu3 Cu2 144.56(10) . . ?
O7 Cu3 Cu2 39.46(7) . . ?
O1 Cu3 Cu2 52.11(7) . . ?
N3 Cu3 Cu2 118.94(9) . . ?
O6 Cu3 Cu2 72.19(7) . . ?
O10 Cu3 Cu2 80.03(6) . . ?
O4 Cu4 O10 89.70(11) . . ?
O4 Cu4 O11 97.88(14) . . ?
O10 Cu4 O11 170.33(13) . . ?
O4 Cu4 N4 164.92(13) . . ?
O10 Cu4 N4 82.58(12) . . ?
O11 Cu4 N4 91.32(14) . . ?
O4 Cu4 O3 89.83(12) . . ?
O10 Cu4 O3 85.17(11) . . ?
O11 Cu4 O3 88.83(14) . . ?
N4 Cu4 O3 102.34(13) . . ?
C32 O1 Cu1 112.8(2) . . ?
C32 O1 Cu3 123.2(2) . . ?
Cu1 O1 Cu3 102.55(11) . . ?
C32 O1 Cu2 120.6(2) . . ?
Cu1 O1 Cu2 107.74(11) . . ?
Cu3 O1 Cu2 86.01(9) . . ?
C33 O2 Cu1 125.5(3) . . ?
C33 O3 Cu4 130.3(3) . . ?
C45 O4 Cu2 116.5(2) . . ?
C45 O4 Cu4 123.9(2) . . ?
Cu2 O4 Cu4 112.23(13) . . ?
C46 O5 Cu2 126.4(3) . . ?
C46 O6 Cu3 125.6(3) . . ?
C19 O7 Cu2 128.9(2) . . ?
C19 O7 Cu3 111.4(2) . . ?
Cu2 O7 Cu3 100.25(11) . . ?
C20 O8 Cu3 124.1(3) . . ?
C20 O9 Cu1 125.9(2) . . ?
C6 O10 Cu1 123.5(2) . . ?
C6 O10 Cu4 110.5(2) . . ?
Cu1 O10 Cu4 108.69(12) . . ?
C6 O10 Cu3 112.4(2) . . ?
Cu1 O10 Cu3 89.25(9) . . ?
Cu4 O10 Cu3 110.52(10) . . ?
N5 O11 Cu4 121.7(3) . . ?
C31 N1 C27 119.0(3) . . ?
C31 N1 Cu1 112.6(2) . . ?
C27 N1 Cu1 127.4(3) . . ?
C44 N2 C40 118.7(4) . . ?
C44 N2 Cu2 115.1(3) . . ?
C40 N2 Cu2 126.2(3) . . ?
C18 N3 C14 118.0(3) . . ?
C18 N3 Cu3 113.9(2) . . ?
C14 N3 Cu3 127.8(3) . . ?
C5 N4 C1 119.9(4) . . ?
C5 N4 Cu4 111.6(2) . . ?
C1 N4 Cu4 128.2(3) . . ?
O12 N5 O13 122.4(5) . . ?
O12 N5 O11 119.4(5) . . ?
O13 N5 O11 118.2(4) . . ?
N4 C1 C2 121.5(5) . . ?
N4 C1 H1A 119.3 . . ?
C2 C1 H1A 119.3 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
N4 C5 C4 120.6(4) . . ?
N4 C5 C6 115.3(3) . . ?
C4 C5 C6 124.1(4) . . ?
O10 C6 C5 109.3(3) . . ?
O10 C6 H6AA 109.8 . . ?
C5 C6 H6AA 109.8 . . ?
O10 C6 H6AB 109.8 . . ?
C5 C6 H6AB 109.8 . . ?
H6AA C6 H6AB 108.3 . . ?
N3 C14 C15 122.2(4) . . ?
N3 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 119.1(5) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N3 C18 C17 122.2(4) . . ?
N3 C18 C19 114.0(3) . . ?
C17 C18 C19 123.8(4) . . ?
O7 C19 C18 109.9(3) . . ?
O7 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
O7 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O9 C20 O8 126.3(4) . . ?
O9 C20 C21 118.9(4) . . ?
O8 C20 C21 114.8(3) . . ?
C26 C21 C22 118.5(4) . . ?
C26 C21 C20 120.4(4) . . ?
C22 C21 C20 121.0(4) . . ?
C21 C22 C23 121.7(5) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 117.9(6) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 122.9(5) . . ?
C23 C24 F2 118.2(6) . . ?
C25 C24 F2 118.9(6) . . ?
C24 C25 C26 118.6(5) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 120.4(5) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N1 C27 C28 122.3(4) . . ?
N1 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C29 C28 C27 118.4(5) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 C30 119.5(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
N1 C31 C30 120.7(4) . . ?
N1 C31 C32 116.0(3) . . ?
C30 C31 C32 123.3(4) . . ?
O1 C32 C31 111.7(3) . . ?
O1 C32 H32 109.3 . . ?
C31 C32 H32 109.3 . . ?
O1 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32 C32 H32B 107.9 . . ?
O3 C33 O2 127.1(3) . . ?
O3 C33 C34 117.5(3) . . ?
O2 C33 C34 115.4(3) . . ?
C39 C34 C35 120.2(4) . . ?
C39 C34 C33 119.1(4) . . ?
C35 C34 C33 120.7(3) . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 118.0(4) . . ?
C37 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
F1 C37 C36 117.3(4) . . ?
F1 C37 C38 119.1(4) . . ?
C36 C37 C38 123.6(4) . . ?
C37 C38 C39 118.0(4) . . ?
C37 C38 H38 121.0 . . ?
C39 C38 H38 121.0 . . ?
C34 C39 C38 120.2(4) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
N2 C40 C41 122.0(5) . . ?
N2 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C42 C41 C40 118.8(5) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C41 C42 C43A 120.3(5) . . ?
C41 C42 H42 119.8 . . ?
C43A C42 H42 119.8 . . ?
N2 C44 C43A 122.0(4) . . ?
N2 C44 C45 115.4(3) . . ?
C43A C44 C45 122.6(4) . . ?
C42 C43A C44 118.2(5) . . ?
C42 C43A H43 120.9 . . ?
C44 C43A H43 120.9 . . ?
O4 C45 C44 109.6(3) . . ?
O4 C45 H45A 109.8 . . ?
C44 C45 H45A 109.8 . . ?
O4 C45 H45B 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
O6 C46 O5 126.8(3) . . ?
O6 C46 C47 118.1(3) . . ?
O5 C46 C47 115.1(3) . . ?
C48 C47 C52 118.8(4) . . ?
C48 C47 C46 121.6(3) . . ?
C52 C47 C46 119.5(4) . . ?
C47 C48 C49 120.5(4) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 118.3(4) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C51 C50 F3 117.7(4) . . ?
C51 C50 C49 124.0(4) . . ?
F3 C50 C49 118.3(4) . . ?
C50 C51 C52 116.5(4) . . ?
C50 C51 H50 121.8 . . ?
C52 C51 H50 121.8 . . ?
C51 C52 C47 121.9(4) . . ?
C51 C52 H52 119.1 . . ?
C47 C52 H52 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu4 O11 N5 O12 -168.3(3) . . . . ?
Cu4 O11 N5 O13 12.8(6) . . . . ?
C5 N4 C1 C2 -0.2(7) . . . . ?
Cu4 N4 C1 C2 -173.5(4) . . . . ?
N4 C1 C2 C3 0.7(9) . . . . ?
C1 C2 C3 C4 -1.6(10) . . . . ?
C2 C3 C4 C5 2.1(9) . . . . ?
C1 N4 C5 C4 0.7(6) . . . . ?
Cu4 N4 C5 C4 175.0(3) . . . . ?
C1 N4 C5 C6 179.3(4) . . . . ?
Cu4 N4 C5 C6 -6.4(4) . . . . ?
C3 C4 C5 N4 -1.6(7) . . . . ?
C3 C4 C5 C6 179.9(5) . . . . ?
Cu1 O10 C6 C5 -166.6(2) . . . . ?
Cu4 O10 C6 C5 -35.5(4) . . . . ?
Cu3 O10 C6 C5 88.5(3) . . . . ?
N4 C5 C6 O10 27.8(5) . . . . ?
C4 C5 C6 O10 -153.6(4) . . . . ?
C18 N3 C14 C15 -1.0(7) . . . . ?
Cu3 N3 C14 C15 -175.3(4) . . . . ?
N3 C14 C15 C16 1.0(9) . . . . ?
C14 C15 C16 C17 0.0(9) . . . . ?
C15 C16 C17 C18 -0.8(9) . . . . ?
C14 N3 C18 C17 0.1(6) . . . . ?
Cu3 N3 C18 C17 175.2(4) . . . . ?
C14 N3 C18 C19 -178.9(4) . . . . ?
Cu3 N3 C18 C19 -3.9(4) . . . . ?
C16 C17 C18 N3 0.8(8) . . . . ?
C16 C17 C18 C19 179.7(5) . . . . ?
Cu2 O7 C19 C18 -158.8(2) . . . . ?
Cu3 O7 C19 C18 -34.7(4) . . . . ?
N3 C18 C19 O7 25.1(5) . . . . ?
C17 C18 C19 O7 -153.9(4) . . . . ?
Cu1 O9 C20 O8 30.0(6) . . . . ?
Cu1 O9 C20 C21 -147.8(3) . . . . ?
Cu3 O8 C20 O9 -16.3(6) . . . . ?
Cu3 O8 C20 C21 161.7(3) . . . . ?
O9 C20 C21 C26 -6.7(7) . . . . ?
O8 C20 C21 C26 175.2(5) . . . . ?
O9 C20 C21 C22 172.6(4) . . . . ?
O8 C20 C21 C22 -5.5(6) . . . . ?
C26 C21 C22 C23 0.6(9) . . . . ?
C20 C21 C22 C23 -178.7(5) . . . . ?
C21 C22 C23 C24 0.2(10) . . . . ?
C22 C23 C24 C25 0.1(13) . . . . ?
C22 C23 C24 F2 177.3(7) . . . . ?
C23 C24 C25 C26 -1.2(14) . . . . ?
F2 C24 C25 C26 -178.4(7) . . . . ?
C22 C21 C26 C25 -1.8(10) . . . . ?
C20 C21 C26 C25 177.5(6) . . . . ?
C24 C25 C26 C21 2.1(13) . . . . ?
C31 N1 C27 C28 0.2(7) . . . . ?
Cu1 N1 C27 C28 -167.1(4) . . . . ?
N1 C27 C28 C29 1.3(9) . . . . ?
C27 C28 C29 C30 -1.7(10) . . . . ?
C28 C29 C30 C31 0.8(10) . . . . ?
C27 N1 C31 C30 -1.2(6) . . . . ?
Cu1 N1 C31 C30 167.8(4) . . . . ?
C27 N1 C31 C32 179.0(4) . . . . ?
Cu1 N1 C31 C32 -11.9(4) . . . . ?
C29 C30 C31 N1 0.8(8) . . . . ?
C29 C30 C31 C32 -179.5(5) . . . . ?
Cu1 O1 C32 C31 16.3(4) . . . . ?
Cu3 O1 C32 C31 140.2(3) . . . . ?
Cu2 O1 C32 C31 -112.9(3) . . . . ?
N1 C31 C32 O1 -2.7(5) . . . . ?
C30 C31 C32 O1 177.5(4) . . . . ?
Cu4 O3 C33 O2 2.7(7) . . . . ?
Cu4 O3 C33 C34 -176.4(3) . . . . ?
Cu1 O2 C33 O3 -8.1(6) . . . . ?
Cu1 O2 C33 C34 171.1(3) . . . . ?
O3 C33 C34 C39 -15.2(6) . . . . ?
O2 C33 C34 C39 165.5(4) . . . . ?
O3 C33 C34 C35 161.6(4) . . . . ?
O2 C33 C34 C35 -17.6(5) . . . . ?
C39 C34 C35 C36 1.1(6) . . . . ?
C33 C34 C35 C36 -175.7(4) . . . . ?
C34 C35 C36 C37 -0.6(6) . . . . ?
C35 C36 C37 F1 179.4(4) . . . . ?
C35 C36 C37 C38 0.2(7) . . . . ?
F1 C37 C38 C39 -179.4(4) . . . . ?
C36 C37 C38 C39 -0.2(7) . . . . ?
C35 C34 C39 C38 -1.1(6) . . . . ?
C33 C34 C39 C38 175.7(4) . . . . ?
C37 C38 C39 C34 0.7(7) . . . . ?
C44 N2 C40 C41 -0.1(9) . . . . ?
Cu2 N2 C40 C41 177.8(5) . . . . ?
N2 C40 C41 C42 -0.8(12) . . . . ?
C40 C41 C42 C43A 2.4(14) . . . . ?
C40 N2 C44 C43A -0.6(8) . . . . ?
Cu2 N2 C44 C43A -178.7(5) . . . . ?
C40 N2 C44 C45 -179.2(5) . . . . ?
Cu2 N2 C44 C45 2.6(5) . . . . ?
C41 C42 C43A C44 -3.1(13) . . . . ?
N2 C44 C43A C42 2.1(10) . . . . ?
C45 C44 C43A C42 -179.3(7) . . . . ?
Cu2 O4 C45 C44 15.3(5) . . . . ?
Cu4 O4 C45 C44 163.0(3) . . . . ?
N2 C44 C45 O4 -11.4(6) . . . . ?
C43A C44 C45 O4 170.0(5) . . . . ?
Cu3 O6 C46 O5 7.6(6) . . . . ?
Cu3 O6 C46 C47 -171.2(2) . . . . ?
Cu2 O5 C46 O6 -6.9(7) . . . . ?
Cu2 O5 C46 C47 171.9(2) . . . . ?
O6 C46 C47 C48 171.0(4) . . . . ?
O5 C46 C47 C48 -7.9(6) . . . . ?
O6 C46 C47 C52 -5.5(6) . . . . ?
O5 C46 C47 C52 175.6(4) . . . . ?
C52 C47 C48 C49 3.0(6) . . . . ?
C46 C47 C48 C49 -173.5(4) . . . . ?
C47 C48 C49 C50 -0.3(7) . . . . ?
C48 C49 C50 C51 -2.7(7) . . . . ?
C48 C49 C50 F3 177.2(4) . . . . ?
F3 C50 C51 C52 -177.1(4) . . . . ?
C49 C50 C51 C52 2.8(8) . . . . ?
C50 C51 C52 C47 0.1(7) . . . . ?
C48 C47 C52 C51 -2.9(7) . . . . ?
C46 C47 C52 C51 173.7(4) . . . . ?

_refine_diff_density_max         1.105
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.144



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
_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_mo_i06tb52_0m_aa
_database_code_depnum_ccdc_archive 'CCDC 1415990'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H40 Cu4 F4 N4 O12'
_chemical_formula_sum            'C52 H40 Cu4 F4 N4 O12'
_chemical_formula_weight         1243.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   38.530(3)
_cell_length_b                   13.5293(11)
_cell_length_c                   19.4464(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.806(4)
_cell_angle_gamma                90
_cell_volume                     10125.0(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      19.28

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             5024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    1.740
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43628
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.097
_diffrn_reflns_theta_max         19.211
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.469
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.469
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.469
_reflns_number_total             4185
_reflns_number_gt                3028
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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'
_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          
;
 The value of sine(theta_max)/wavelength is 0.4630, because
crystals were poorly diffracting at high angles. This poor 
diffraction is likely related to the crystal size. Other attempts of 
crystallization were done, but no single crystals of better
 quality were obtained.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0730P)²+74.5293P]
 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_number_reflns         4185
_refine_ls_number_parameters     553
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1472
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34291(3) 0.67664(8) 0.16309(6) 0.0415(4) Uani 1 1 d . . . . .
Cu2 Cu 0.40632(3) 0.52665(9) 0.24793(7) 0.0555(5) Uani 1 1 d . . . . .
Cu3 Cu 0.32634(3) 0.47805(9) 0.22296(7) 0.0501(5) Uani 1 1 d . . . . .
Cu4 Cu 0.35589(3) 0.69472(8) 0.32175(6) 0.0426(4) Uani 1 1 d . . . . .
F1 F 0.33735(19) 1.2819(5) 0.1481(4) 0.1055(13) Uani 1 1 d . U . . .
F2 F 0.43110(19) -0.0535(5) 0.1733(4) 0.1055(13) Uani 1 1 d . . . . .
F3 F 0.52287(18) 0.8803(5) 0.5489(4) 0.1055(13) Uani 1 1 d . U . . .
F4 F 0.13297(19) 0.5190(5) 0.0390(4) 0.1055(13) Uani 1 1 d . U . . .
O1 O 0.35775(17) 0.5381(5) 0.1612(4) 0.0493(19) Uani 1 1 d . . . . .
O2 O 0.33466(17) 0.8172(5) 0.1617(4) 0.0520(19) Uani 1 1 d . . . . .
O3 O 0.34413(18) 0.8531(5) 0.2731(4) 0.055(2) Uani 1 1 d . . . . .
O4 O 0.39275(17) 0.6635(5) 0.2616(3) 0.0488(19) Uani 1 1 d . . . . .
O5 O 0.4204(2) 0.3980(6) 0.2217(5) 0.077(3) Uani 1 1 d . . . . .
O6 O 0.4453(2) 0.3694(7) 0.3220(5) 0.083(3) Uani 1 1 d . . . . .
O7 O 0.36508(18) 0.4826(5) 0.2896(4) 0.063(2) Uani 1 1 d . . . . .
O8 O 0.28520(17) 0.4702(5) 0.1610(4) 0.053(2) Uani 1 1 d . . . . .
O9 O 0.28982(18) 0.6150(6) 0.1065(3) 0.054(2) Uani 1 1 d . . . . .
O10 O 0.32155(18) 0.6472(5) 0.2502(3) 0.0478(18) Uani 1 1 d . . . . .
O11 O 0.38594(18) 0.7555(5) 0.3905(4) 0.055(2) Uani 1 1 d . . . . .
O12 O 0.4004(2) 0.6162(7) 0.4406(4) 0.089(3) Uani 1 1 d . . . . .
N1 N 0.3738(2) 0.6837(8) 0.0838(4) 0.045(2) Uani 1 1 d . . . . .
N2 N 0.4459(2) 0.5867(8) 0.2056(4) 0.051(2) Uani 1 1 d . . . . .
N3 N 0.3018(2) 0.4211(6) 0.3016(4) 0.049(2) Uani 1 1 d . U . . .
N4 N 0.3149(2) 0.6770(5) 0.3809(5) 0.043(2) Uani 1 1 d . . . . .
C1 C 0.3867(3) 0.7663(10) 0.0561(6) 0.060(3) Uani 1 1 d . . . . .
H1 H 0.3795 0.8276 0.0717 0.072 Uiso 1 1 calc R U . . .
C2 C 0.4098(3) 0.7624(10) 0.0058(7) 0.065(3) Uani 1 1 d . . . . .
H2 H 0.4190 0.8199 -0.0122 0.078 Uiso 1 1 calc R U . . .
C3 C 0.4192(3) 0.6733(12) -0.0171(6) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.4343 0.6699 -0.0528 0.080 Uiso 1 1 calc R U . . .
C4 C 0.4072(3) 0.5867(10) 0.0104(6) 0.058(3) Uani 1 1 d . . . . .
H4 H 0.4148 0.5255 -0.0046 0.070 Uiso 1 1 calc R U . . .
C5 C 0.3838(3) 0.5943(9) 0.0604(6) 0.054(3) Uani 1 1 d . . . . .
C6 C 0.3669(3) 0.5088(8) 0.0957(6) 0.059(3) Uani 1 1 d . . . . .
H6A H 0.3463 0.4878 0.0689 0.071 Uiso 1 1 calc R U . . .
H6B H 0.3829 0.4535 0.0995 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3381(3) 0.8784(9) 0.2132(7) 0.052(3) Uani 1 1 d . . . . .
C8 C 0.3369(3) 0.9862(7) 0.1945(6) 0.047(3) Uani 1 1 d . U . . .
C9 C 0.3364(3) 1.0166(8) 0.1295(7) 0.057(3) Uani 1 1 d . U . . .
H9 H 0.3361 0.9689 0.0950 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3363(3) 1.1124(9) 0.1107(7) 0.072(4) Uani 1 1 d . U . . .
H10 H 0.3358 1.1316 0.0647 0.086 Uiso 1 1 calc R U . . .
C11 C 0.3368(3) 1.1787(10) 0.1624(7) 0.070(3) Uani 1 1 d . U . . .
C12 C 0.3362(3) 1.1564(8) 0.2281(7) 0.073(4) Uani 1 1 d . U . . .
H12 H 0.3349 1.2054 0.2614 0.088 Uiso 1 1 calc R U . . .
C13 C 0.3375(3) 1.0551(8) 0.2465(6) 0.065(3) Uani 1 1 d . U . . .
H13 H 0.3388 1.0357 0.2925 0.078 Uiso 1 1 calc R U . . .
C14 C 0.4724(4) 0.5390(10) 0.1751(7) 0.072(4) Uani 1 1 d . . . . .
H14 H 0.4738 0.4704 0.1762 0.086 Uiso 1 1 calc R U . . .
C15 C 0.4966(4) 0.5934(15) 0.1433(7) 0.084(4) Uani 1 1 d . . . . .
H15 H 0.5140 0.5610 0.1207 0.100 Uiso 1 1 calc R U . . .
C16 C 0.4961(4) 0.6894(14) 0.1437(7) 0.079(4) Uani 1 1 d . . . . .
H16 H 0.5133 0.7238 0.1218 0.095 Uiso 1 1 calc R U . . .
C17 C 0.4712(4) 0.7410(10) 0.1753(7) 0.073(4) Uani 1 1 d . . . . .
H17 H 0.4708 0.8097 0.1765 0.088 Uiso 1 1 calc R U . . .
C18 C 0.4461(3) 0.6834(10) 0.2060(6) 0.054(3) Uani 1 1 d . . . . .
C19 C 0.4189(3) 0.7327(8) 0.2448(6) 0.059(3) Uani 1 1 d . . . . .
H19A H 0.4292 0.7612 0.2868 0.070 Uiso 1 1 calc R U . . .
H19B H 0.4085 0.7857 0.2173 0.070 Uiso 1 1 calc R U . . .
C20 C 0.4339(4) 0.3446(10) 0.2680(9) 0.075(4) Uani 1 1 d . . . . .
C21 C 0.4356(3) 0.2387(5) 0.2424(5) 0.111(2) Uani 1 1 d G . . . .
C22 C 0.4280(3) 0.2144(6) 0.1739(5) 0.111(2) Uani 1 1 d G . . . .
H22 H 0.4238 0.2642 0.1415 0.134 Uiso 1 1 calc R U . . .
C23 C 0.4267(3) 0.1159(7) 0.1537(4) 0.111(2) Uani 1 1 d G . . . .
H23 H 0.4216 0.0997 0.1078 0.134 Uiso 1 1 calc R U . . .
C24 C 0.4329(3) 0.0416(5) 0.2021(5) 0.111(2) Uani 1 1 d G . . . .
C25 C 0.4405(3) 0.0658(6) 0.2706(5) 0.111(2) Uani 1 1 d G . . . .
H25 H 0.4447 0.0161 0.3030 0.134 Uiso 1 1 calc R U . . .
C26 C 0.4418(3) 0.1644(7) 0.2908(4) 0.111(2) Uani 1 1 d G . . . .
H26 H 0.4469 0.1806 0.3367 0.134 Uiso 1 1 calc R U . . .
C27 C 0.2677(3) 0.4019(8) 0.3061(7) 0.060(3) Uani 1 1 d . . . . .
H27 H 0.2535 0.4061 0.2661 0.072 Uiso 1 1 calc R U . . .
C28 C 0.2532(3) 0.3775(8) 0.3639(8) 0.061(3) Uani 1 1 d . . . . .
H28 H 0.2295 0.3654 0.3646 0.073 Uiso 1 1 calc R U . . .
C29 C 0.2749(3) 0.3701(8) 0.4254(6) 0.063(3) Uani 1 1 d . U . . .
H29 H 0.2656 0.3524 0.4669 0.076 Uiso 1 1 calc R U . . .
C30 C 0.3089(3) 0.3893(8) 0.4219(6) 0.061(3) Uani 1 1 d . U . . .
H30 H 0.3233 0.3862 0.4616 0.074 Uiso 1 1 calc R U . . .
C31 C 0.3229(3) 0.4139(8) 0.3589(7) 0.059(3) Uani 1 1 d . U . . .
C32 C 0.3609(3) 0.4356(8) 0.3490(6) 0.060(3) Uani 1 1 d . . . . .
H32A H 0.3700 0.4761 0.3869 0.072 Uiso 1 1 calc R U . . .
H32B H 0.3738 0.3741 0.3495 0.072 Uiso 1 1 calc R U . . .
C33 C 0.2735(3) 0.5396(10) 0.1243(6) 0.059(3) Uani 1 1 d . U . . .
C34 C 0.2355(3) 0.5336(8) 0.1012(6) 0.0617(13) Uani 1 1 d . U . . .
C35 C 0.2187(3) 0.6148(8) 0.0748(5) 0.0617(13) Uani 1 1 d . . . . .
H35 H 0.2310 0.6735 0.0705 0.074 Uiso 1 1 calc R U . . .
C36 C 0.1841(3) 0.6120(8) 0.0544(5) 0.0617(13) Uani 1 1 d . . . . .
H36 H 0.1725 0.6680 0.0376 0.074 Uiso 1 1 calc R U . . .
C37 C 0.1677(3) 0.5260(8) 0.0594(6) 0.0617(13) Uani 1 1 d . U . . .
C38 C 0.1831(3) 0.4422(8) 0.0859(5) 0.0617(13) Uani 1 1 d . . . . .
H38 H 0.1703 0.3843 0.0896 0.074 Uiso 1 1 calc R U . . .
C39 C 0.2170(3) 0.4444(8) 0.1068(5) 0.0617(13) Uani 1 1 d . . . . .
H39 H 0.2279 0.3880 0.1245 0.074 Uiso 1 1 calc R U . . .
C40 C 0.3154(4) 0.6687(8) 0.4514(7) 0.056(3) Uani 1 1 d . . . . .
H40 H 0.3363 0.6763 0.4769 0.068 Uiso 1 1 calc R U . . .
C41 C 0.2866(4) 0.6501(8) 0.4837(6) 0.061(3) Uani 1 1 d . . . . .
H41 H 0.2874 0.6456 0.5315 0.074 Uiso 1 1 calc R U . . .
C42 C 0.2562(4) 0.6376(8) 0.4478(7) 0.064(3) Uani 1 1 d . . . . .
H42 H 0.2363 0.6224 0.4707 0.077 Uiso 1 1 calc R U . . .
C43 C 0.2545(3) 0.6474(8) 0.3751(7) 0.062(3) Uani 1 1 d . . . . .
H43 H 0.2338 0.6399 0.3490 0.075 Uiso 1 1 calc R U . . .
C44 C 0.2854(4) 0.6687(7) 0.3456(6) 0.053(3) Uani 1 1 d . . . . .
C45 C 0.2878(3) 0.6767(8) 0.2681(6) 0.058(3) Uani 1 1 d . . . . .
H45A H 0.2704 0.6345 0.2451 0.070 Uiso 1 1 calc R U . . .
H45B H 0.2834 0.7443 0.2534 0.070 Uiso 1 1 calc R U . . .
C46 C 0.4052(3) 0.7039(10) 0.4314(7) 0.063(3) Uani 1 1 d . . . . .
C47 C 0.43188(18) 0.7517(6) 0.4699(5) 0.0923(18) Uani 1 1 d G . . . .
C48 C 0.4382(2) 0.8510(6) 0.4573(4) 0.0923(18) Uani 1 1 d G . . . .
H48 H 0.4226 0.8872 0.4293 0.111 Uiso 1 1 calc R U . . .
C49 C 0.4677(2) 0.8962(5) 0.4866(5) 0.0923(18) Uani 1 1 d G . . . .
H49 H 0.4720 0.9627 0.4781 0.111 Uiso 1 1 calc R U . . .
C50 C 0.49100(19) 0.8421(6) 0.5284(5) 0.0923(18) Uani 1 1 d G U . . .
C51 C 0.4847(2) 0.7427(6) 0.5411(4) 0.0923(18) Uani 1 1 d G . . . .
H51 H 0.5003 0.7065 0.5691 0.111 Uiso 1 1 calc R U . . .
C52 C 0.4551(2) 0.6975(5) 0.5118(5) 0.0923(18) Uani 1 1 d G . . . .
H52 H 0.4509 0.6310 0.5203 0.111 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.928(7) . ?
Cu1 O10 1.960(7) . ?
Cu1 O1 1.961(7) . ?
Cu1 N1 1.994(8) . ?
Cu1 O9 2.423(7) . ?
Cu1 Cu3 3.0091(16) . ?
Cu2 O5 1.901(8) . ?
Cu2 O7 1.914(8) . ?
Cu2 N2 1.945(9) . ?
Cu2 O4 1.945(6) . ?
Cu3 O1 1.926(7) . ?
Cu3 O7 1.929(7) . ?
Cu3 O8 1.946(7) . ?
Cu3 N3 1.992(9) . ?
Cu3 O10 2.359(6) . ?
Cu4 O11 1.911(7) . ?
Cu4 O4 1.931(7) . ?
Cu4 O10 1.980(6) . ?
Cu4 N4 2.012(8) . ?
Cu4 O3 2.377(7) . ?
F1 C11 1.424(14) . ?
F2 C24 1.404(9) . ?
F3 C50 1.373(9) . ?
F4 C37 1.380(12) . ?
O1 C6 1.395(12) . ?
O2 C7 1.303(12) . ?
O3 C7 1.226(12) . ?
O4 C19 1.424(12) . ?
O5 C20 1.247(16) . ?
O6 C20 1.168(15) . ?
O7 C32 1.336(12) . ?
O8 C33 1.251(13) . ?
O9 C33 1.256(12) . ?
O10 C45 1.421(11) . ?
O11 C46 1.268(13) . ?
O12 C46 1.216(13) . ?
N1 C1 1.346(13) . ?
N1 C5 1.355(13) . ?
N2 C18 1.307(13) . ?
N2 C14 1.368(14) . ?
N3 C27 1.347(13) . ?
N3 C31 1.351(13) . ?
N4 C44 1.306(13) . ?
N4 C40 1.374(13) . ?
C1 C2 1.356(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.340(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.510(15) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.503(15) . ?
C8 C9 1.328(14) . ?
C8 C13 1.375(14) . ?
C9 C10 1.347(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.348(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.314(15) . ?
C12 C13 1.417(15) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.362(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.299(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.481(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.519(15) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.322(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.428(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.342(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.402(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.512(15) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.510(15) . ?
C34 C35 1.362(14) . ?
C34 C39 1.410(14) . ?
C35 C36 1.376(14) . ?
C35 H35 0.9300 . ?
C36 C37 1.329(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.369(14) . ?
C38 C39 1.347(14) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.327(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.343(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.419(15) . ?
C42 H42 0.9300 . ?
C43 C44 1.377(15) . ?
C43 H43 0.9300 . ?
C44 C45 1.518(14) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.401(13) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O10 97.9(3) . . ?
O2 Cu1 O1 172.2(3) . . ?
O10 Cu1 O1 87.5(3) . . ?
O2 Cu1 N1 92.6(4) . . ?
O10 Cu1 N1 165.7(3) . . ?
O1 Cu1 N1 81.2(4) . . ?
O2 Cu1 O9 101.4(3) . . ?
O10 Cu1 O9 86.6(3) . . ?
O1 Cu1 O9 84.4(3) . . ?
N1 Cu1 O9 100.8(3) . . ?
O2 Cu1 Cu3 148.0(2) . . ?
O10 Cu1 Cu3 51.56(19) . . ?
O1 Cu1 Cu3 38.8(2) . . ?
N1 Cu1 Cu3 119.2(3) . . ?
O9 Cu1 Cu3 71.21(18) . . ?
O5 Cu2 O7 94.7(3) . . ?
O5 Cu2 N2 91.7(4) . . ?
O7 Cu2 N2 173.3(4) . . ?
O5 Cu2 O4 172.1(4) . . ?
O7 Cu2 O4 90.2(3) . . ?
N2 Cu2 O4 83.2(4) . . ?
O1 Cu3 O7 85.2(3) . . ?
O1 Cu3 O8 98.9(3) . . ?
O7 Cu3 O8 175.9(3) . . ?
O1 Cu3 N3 168.0(3) . . ?
O7 Cu3 N3 82.9(4) . . ?
O8 Cu3 N3 93.0(3) . . ?
O1 Cu3 O10 77.8(3) . . ?
O7 Cu3 O10 83.4(3) . . ?
O8 Cu3 O10 97.0(3) . . ?
N3 Cu3 O10 99.1(3) . . ?
O1 Cu3 Cu1 39.7(2) . . ?
O7 Cu3 Cu1 93.4(2) . . ?
O8 Cu3 Cu1 89.5(2) . . ?
N3 Cu3 Cu1 139.5(2) . . ?
O10 Cu3 Cu1 40.60(16) . . ?
O11 Cu4 O4 94.6(3) . . ?
O11 Cu4 O10 173.0(3) . . ?
O4 Cu4 O10 89.4(3) . . ?
O11 Cu4 N4 96.7(4) . . ?
O4 Cu4 N4 160.2(3) . . ?
O10 Cu4 N4 81.2(4) . . ?
O11 Cu4 O3 89.3(3) . . ?
O4 Cu4 O3 95.0(3) . . ?
O10 Cu4 O3 84.6(3) . . ?
N4 Cu4 O3 101.3(3) . . ?
C6 O1 Cu3 130.1(6) . . ?
C6 O1 Cu1 112.0(6) . . ?
Cu3 O1 Cu1 101.5(3) . . ?
C7 O2 Cu1 127.3(7) . . ?
C7 O3 Cu4 130.8(7) . . ?
C19 O4 Cu4 122.9(6) . . ?
C19 O4 Cu2 113.4(6) . . ?
Cu4 O4 Cu2 120.1(3) . . ?
C20 O5 Cu2 116.8(9) . . ?
C32 O7 Cu2 130.8(7) . . ?
C32 O7 Cu3 116.3(6) . . ?
Cu2 O7 Cu3 110.9(4) . . ?
C33 O8 Cu3 125.0(7) . . ?
C33 O9 Cu1 125.4(7) . . ?
C45 O10 Cu1 125.7(6) . . ?
C45 O10 Cu4 109.0(6) . . ?
Cu1 O10 Cu4 104.3(3) . . ?
C45 O10 Cu3 114.2(6) . . ?
Cu1 O10 Cu3 87.8(2) . . ?
Cu4 O10 Cu3 114.6(3) . . ?
C46 O11 Cu4 121.2(7) . . ?
C1 N1 C5 119.2(10) . . ?
C1 N1 Cu1 126.6(9) . . ?
C5 N1 Cu1 114.1(8) . . ?
C18 N2 C14 118.1(10) . . ?
C18 N2 Cu2 114.8(9) . . ?
C14 N2 Cu2 127.1(10) . . ?
C27 N3 C31 118.9(10) . . ?
C27 N3 Cu3 128.7(8) . . ?
C31 N3 Cu3 111.9(8) . . ?
C44 N4 C40 119.1(9) . . ?
C44 N4 Cu4 113.4(8) . . ?
C40 N4 Cu4 127.4(9) . . ?
N1 C1 C2 121.7(11) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 118.1(12) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 122.4(12) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 117.2(11) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
N1 C5 C4 121.2(11) . . ?
N1 C5 C6 113.2(11) . . ?
C4 C5 C6 125.6(12) . . ?
O1 C6 C5 109.4(9) . . ?
O1 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
O1 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
O3 C7 O2 124.2(11) . . ?
O3 C7 C8 120.3(11) . . ?
O2 C7 C8 115.4(11) . . ?
C9 C8 C13 119.3(10) . . ?
C9 C8 C7 122.0(11) . . ?
C13 C8 C7 118.7(11) . . ?
C8 C9 C10 123.8(11) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C11 116.0(12) . . ?
C9 C10 H10 122.0 . . ?
C11 C10 H10 122.0 . . ?
C12 C11 C10 124.8(13) . . ?
C12 C11 F1 114.7(12) . . ?
C10 C11 F1 120.5(12) . . ?
C11 C12 C13 117.8(12) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C8 C13 C12 118.1(11) . . ?
C8 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C15 C14 N2 119.0(12) . . ?
C15 C14 H14 120.5 . . ?
N2 C14 H14 120.5 . . ?
C16 C15 C14 121.8(14) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 121.8(14) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 115.2(13) . . ?
C16 C17 H17 122.4 . . ?
C18 C17 H17 122.4 . . ?
N2 C18 C17 124.0(11) . . ?
N2 C18 C19 116.7(12) . . ?
C17 C18 C19 119.2(13) . . ?
O4 C19 C18 110.3(9) . . ?
O4 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
O4 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
O6 C20 O5 127.4(14) . . ?
O6 C20 C21 123.0(15) . . ?
O5 C20 C21 109.5(13) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C20 121.7(10) . . ?
C26 C21 C20 118.0(10) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 F2 112.9(8) . . ?
C25 C24 F2 127.1(8) . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 N3 123.8(11) . . ?
C28 C27 H27 118.1 . . ?
N3 C27 H27 118.1 . . ?
C27 C28 C29 118.4(11) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C30 C29 C28 118.5(12) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 120.6(12) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
N3 C31 C30 119.7(11) . . ?
N3 C31 C32 115.3(11) . . ?
C30 C31 C32 125.0(11) . . ?
O7 C32 C31 111.2(9) . . ?
O7 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
O7 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
O8 C33 O9 126.5(11) . . ?
O8 C33 C34 116.5(11) . . ?
O9 C33 C34 117.0(11) . . ?
C35 C34 C39 119.0(11) . . ?
C35 C34 C33 120.3(11) . . ?
C39 C34 C33 120.7(10) . . ?
C34 C35 C36 121.6(11) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 117.4(11) . . ?
C37 C36 H36 121.3 . . ?
C35 C36 H36 121.3 . . ?
C36 C37 C38 123.6(12) . . ?
C36 C37 F4 119.7(10) . . ?
C38 C37 F4 116.6(10) . . ?
C39 C38 C37 119.4(11) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C34 118.9(11) . . ?
C38 C39 H39 120.5 . . ?
C34 C39 H39 120.5 . . ?
C41 C40 N4 121.1(11) . . ?
C41 C40 H40 119.4 . . ?
N4 C40 H40 119.4 . . ?
C40 C41 C42 120.3(12) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C43 120.3(11) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 115.8(11) . . ?
C44 C43 H43 122.1 . . ?
C42 C43 H43 122.1 . . ?
N4 C44 C43 123.2(11) . . ?
N4 C44 C45 115.0(11) . . ?
C43 C44 C45 121.6(12) . . ?
O10 C45 C44 108.9(9) . . ?
O10 C45 H45A 109.9 . . ?
C44 C45 H45A 109.9 . . ?
O10 C45 H45B 109.9 . . ?
C44 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
O12 C46 O11 122.8(11) . . ?
O12 C46 C47 118.9(12) . . ?
O11 C46 C47 118.2(11) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C46 118.8(8) . . ?
C52 C47 C46 120.4(8) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
F3 C50 C51 118.3(7) . . ?
F3 C50 C49 120.9(7) . . ?
C51 C50 C49 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?

_refine_diff_density_max         0.969
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.081


####################################################################### 
# 
# 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_mo_I06TB64_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1415991'
_audit_update_record             
;
2015-12-02 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C52 H42 Cu4 F4 N4 O13), 2(C H4 O), H2 O '
_chemical_formula_sum            'C210 H178 Cu16 F16 N16 O55'
_chemical_formula_weight         5126.31

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   41.2410(18)
_cell_length_b                   13.4071(6)
_cell_length_c                   19.5890(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.999(2)
_cell_angle_gamma                90
_cell_volume                     10301.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9105
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      30.56

_exptl_crystal_description       prism
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             5196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.397
_exptl_crystal_size_min          0.390
_exptl_absorpt_coefficient_mu    1.715
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            186697
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.077
_diffrn_reflns_theta_max         30.607
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15803
_reflns_number_gt                13478
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0449P)²+18.6519P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15803
_refine_ls_number_parameters     744
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33967(2) 0.32804(2) 0.40431(2) 0.01391(5) Uani 1 1 d . . . . .
Cu2 Cu 0.40327(2) 0.47529(2) 0.37337(2) 0.01911(5) Uani 1 1 d . U . . .
Cu3 Cu 0.32460(2) 0.52888(2) 0.33344(2) 0.01582(5) Uani 1 1 d . . . . .
Cu4 Cu 0.35439(2) 0.29939(2) 0.25875(2) 0.01347(5) Uani 1 1 d . . . . .
F1 F 0.33297(3) -0.28223(8) 0.42267(7) 0.0325(3) Uani 1 1 d . . . . .
F2 F 0.41598(4) 1.06262(11) 0.47598(11) 0.0550(4) Uani 1 1 d . . . . .
F3 F 0.51650(8) 0.1047(3) 0.13717(19) 0.0603(9) Uani 0.65 1 d . . P A 1
F3' F 0.51121(16) 0.0532(6) 0.1491(4) 0.0603(9) Uani 0.35 1 d . . P B 2
F4 F 0.13383(3) 0.47564(10) 0.37465(8) 0.0346(3) Uani 1 1 d . . . . .
O1 O 0.35500(3) 0.46775(9) 0.41851(6) 0.0171(2) Uani 1 1 d . U . . .
O2 O 0.32999(3) 0.18617(9) 0.39931(6) 0.0175(2) Uani 1 1 d . . . . .
O3 O 0.34132(4) 0.14702(10) 0.29730(7) 0.0224(3) Uani 1 1 d . . . . .
O4 O 0.39043(3) 0.33726(9) 0.34465(6) 0.0172(2) Uani 1 1 d . . . . .
O5 O 0.41821(4) 0.60684(11) 0.41263(8) 0.0312(3) Uani 1 1 d . . . . .
O6 O 0.43189(4) 0.66555(13) 0.31770(9) 0.0370(4) Uani 1 1 d . . . . .
O7 O 0.36406(3) 0.53422(10) 0.30204(7) 0.0219(3) Uani 1 1 d . . . . .
O8 O 0.28356(3) 0.53388(9) 0.36225(7) 0.0196(2) Uani 1 1 d . . . . .
O9 O 0.28865(3) 0.38636(9) 0.42027(7) 0.0197(2) Uani 1 1 d . . . . .
O10 O 0.32079(3) 0.35735(9) 0.30105(6) 0.0146(2) Uani 1 1 d . . . . .
O11 O 0.38387(3) 0.22835(10) 0.21447(7) 0.0196(2) Uani 1 1 d . . . . .
O12 O 0.40156(4) 0.37321(11) 0.18375(8) 0.0290(3) Uani 1 1 d . . . . .
N1 N 0.36912(4) 0.31862(11) 0.50637(7) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.43946(4) 0.40888(12) 0.45125(8) 0.0213(3) Uani 1 1 d . . . . .
N3 N 0.30132(4) 0.58167(11) 0.23542(8) 0.0171(3) Uani 1 1 d . . . . .
N4 N 0.31584(4) 0.31829(10) 0.16803(7) 0.0154(3) Uani 1 1 d . . . . .
C1 C 0.38236(4) 0.23525(13) 0.54201(9) 0.0190(3) Uani 1 1 d . . . . .
H1A H 0.3752 0.1724 0.5202 0.023 Uiso 1 1 calc R U . . .
C2 C 0.40613(5) 0.23817(16) 0.60979(10) 0.0263(4) Uani 1 1 d . . . . .
H2A H 0.4151 0.1783 0.6343 0.032 Uiso 1 1 calc R U . . .
C3 C 0.41654(5) 0.33019(17) 0.64112(10) 0.0296(4) Uani 1 1 d . . . . .
H3A H 0.4329 0.3342 0.6875 0.036 Uiso 1 1 calc R U . . .
C4 C 0.40295(5) 0.41641(15) 0.60429(10) 0.0239(4) Uani 1 1 d . . . . .
H4A H 0.4098 0.4801 0.6250 0.029 Uiso 1 1 calc R U . . .
C5 C 0.37912(4) 0.40841(13) 0.53667(9) 0.0170(3) Uani 1 1 d . . . . .
C6 C 0.36259(5) 0.49635(13) 0.49113(9) 0.0201(3) Uani 1 1 d . . . . .
H6A H 0.3414 0.5154 0.5017 0.024 Uiso 1 1 calc R U . . .
H6B H 0.3783 0.5542 0.5014 0.024 Uiso 1 1 calc R U . . .
C7 C 0.33468(4) 0.12472(12) 0.35290(9) 0.0160(3) Uani 1 1 d . . . . .
C8 C 0.33196(4) 0.01600(12) 0.37024(9) 0.0168(3) Uani 1 1 d . . . . .
C9 C 0.32981(4) -0.01319(13) 0.43707(9) 0.0182(3) Uani 1 1 d . . . . .
H9A H 0.3281 0.0360 0.4707 0.022 Uiso 1 1 calc R U . . .
C10 C 0.33014(5) -0.11367(14) 0.45496(10) 0.0219(3) Uani 1 1 d . . . . .
H10 H 0.3291 -0.1338 0.5007 0.026 Uiso 1 1 calc R U . . .
C11 C 0.33203(5) -0.18308(13) 0.40459(11) 0.0232(4) Uani 1 1 d . . . . .
C12 C 0.33346(5) -0.15769(14) 0.33748(11) 0.0269(4) Uani 1 1 d . . . . .
H12 H 0.3343 -0.2076 0.3036 0.032 Uiso 1 1 calc R U . . .
C13 C 0.33367(5) -0.05700(14) 0.32070(10) 0.0236(4) Uani 1 1 d . . . . .
H13 H 0.3350 -0.0377 0.2750 0.028 Uiso 1 1 calc R U . . .
C14 C 0.46120(5) 0.45329(18) 0.50906(10) 0.0284(4) Uani 1 1 d . . . . .
H14 H 0.4595 0.5232 0.5153 0.034 Uiso 1 1 calc R U . . .
C15 C 0.48599(5) 0.3998(2) 0.55973(11) 0.0350(5) Uani 1 1 d . . . . .
H15 H 0.5010 0.4322 0.6004 0.042 Uiso 1 1 calc R U . . .
C16 C 0.48848(5) 0.2984(2) 0.55016(12) 0.0357(5) Uani 1 1 d . . . . .
H16 H 0.5053 0.2602 0.5842 0.043 Uiso 1 1 calc R U . . .
C17A C 0.46627(5) 0.25283(18) 0.49050(11) 0.0305(4) Uani 1 1 d . . . . .
H17 H 0.4677 0.1832 0.4829 0.037 Uiso 1 1 calc R U . . .
C18 C 0.44177(4) 0.31066(14) 0.44181(10) 0.0215(3) Uani 1 1 d . . . . .
C19 C 0.41698(5) 0.26845(15) 0.37484(11) 0.0262(4) Uani 1 1 d . . . . .
H19A H 0.4290 0.2531 0.3395 0.031 Uiso 1 1 calc R U . . .
H19B H 0.4072 0.2056 0.3865 0.031 Uiso 1 1 calc R U . . .
C20 C 0.42471(5) 0.67658(15) 0.37446(11) 0.0264(4) Uani 1 1 d . . . . .
C21 C 0.42336(5) 0.78025(14) 0.40233(11) 0.0242(4) Uani 1 1 d . . . . .
C22 C 0.41804(5) 0.79479(15) 0.46851(11) 0.0269(4) Uani 1 1 d . . . . .
H22 H 0.4159 0.7387 0.4965 0.032 Uiso 1 1 calc R U . . .
C23 C 0.41583(5) 0.89021(16) 0.49396(12) 0.0315(4) Uani 1 1 d . . . . .
H23 H 0.4124 0.9008 0.5391 0.038 Uiso 1 1 calc R U . . .
C24 C 0.41886(6) 0.96889(15) 0.45143(15) 0.0362(5) Uani 1 1 d . . . . .
C25 C 0.42406(8) 0.95836(18) 0.38585(17) 0.0461(6) Uani 1 1 d . . . . .
H25 H 0.4258 1.0148 0.3579 0.055 Uiso 1 1 calc R U . . .
C26 C 0.42661(7) 0.86218(18) 0.36186(14) 0.0392(5) Uani 1 1 d . . . . .
H26 H 0.4306 0.8524 0.3171 0.047 Uiso 1 1 calc R U . . .
C27 C 0.26777(4) 0.60274(13) 0.20597(10) 0.0204(3) Uani 1 1 d . . . . .
H31 H 0.2535 0.6019 0.2359 0.025 Uiso 1 1 calc R U . . .
C28 C 0.25355(5) 0.62531(14) 0.13430(10) 0.0221(3) Uani 1 1 d . . . . .
H30 H 0.2300 0.6406 0.1150 0.027 Uiso 1 1 calc R U . . .
C29 C 0.27475(5) 0.62504(13) 0.09058(10) 0.0220(3) Uani 1 1 d . . . . .
H29 H 0.2656 0.6386 0.0407 0.026 Uiso 1 1 calc R U . . .
C30 C 0.30902(5) 0.60485(13) 0.12065(9) 0.0206(3) Uani 1 1 d . . . . .
H28 H 0.3238 0.6054 0.0918 0.025 Uiso 1 1 calc R U . . .
C31 C 0.32178(4) 0.58369(12) 0.19380(9) 0.0173(3) Uani 1 1 d . . . . .
C32 C 0.35886(4) 0.56086(14) 0.23045(9) 0.0200(3) Uani 1 1 d . . . . .
H32A H 0.3662 0.5055 0.2051 0.024 Uiso 1 1 calc R U . . .
H32B H 0.3728 0.6202 0.2284 0.024 Uiso 1 1 calc R U . . .
C33 C 0.27232(4) 0.46109(12) 0.39107(9) 0.0160(3) Uani 1 1 d . . . . .
C34 C 0.23520(4) 0.46817(12) 0.38698(8) 0.0151(3) Uani 1 1 d . . . . .
C35 C 0.21925(4) 0.38326(13) 0.40243(10) 0.0203(3) Uani 1 1 d . . . . .
H35 H 0.2320 0.3235 0.4161 0.024 Uiso 1 1 calc R U . . .
C36 C 0.18509(5) 0.38485(14) 0.39817(11) 0.0254(4) Uani 1 1 d . . . . .
H36 H 0.1742 0.3270 0.4086 0.031 Uiso 1 1 calc R U . . .
C37 C 0.16744(5) 0.47292(14) 0.37831(10) 0.0217(3) Uani 1 1 d . . . . .
C38 C 0.18193(5) 0.55860(13) 0.36178(9) 0.0198(3) Uani 1 1 d . . . . .
H38 H 0.1689 0.6179 0.3480 0.024 Uiso 1 1 calc R U . . .
C39 C 0.21623(4) 0.55553(13) 0.36589(9) 0.0176(3) Uani 1 1 d . . . . .
H39 H 0.2268 0.6132 0.3543 0.021 Uiso 1 1 calc R U . . .
C40 C 0.31740(4) 0.32323(13) 0.10044(9) 0.0182(3) Uani 1 1 d . . . . .
H40 H 0.3386 0.3114 0.0922 0.022 Uiso 1 1 calc R U . . .
C41 C 0.28901(5) 0.34499(14) 0.04259(9) 0.0209(3) Uani 1 1 d . . . . .
H41 H 0.2906 0.3478 -0.0047 0.025 Uiso 1 1 calc R U . . .
C42 C 0.25826(5) 0.36261(14) 0.05521(9) 0.0225(3) Uani 1 1 d . . . . .
H42 H 0.2384 0.3776 0.0164 0.027 Uiso 1 1 calc R U . . .
C43 C 0.25661(4) 0.35813(14) 0.12506(9) 0.0199(3) Uani 1 1 d . . . . .
H43 H 0.2357 0.3703 0.1346 0.024 Uiso 1 1 calc R U . . .
C44 C 0.28609(4) 0.33557(12) 0.18056(9) 0.0159(3) Uani 1 1 d . . . . .
C45 C 0.28776(4) 0.32926(13) 0.25855(9) 0.0174(3) Uani 1 1 d . . . . .
H45 H 0.2706 0.3744 0.2680 0.021 Uiso 1 1 calc R U . . .
H45B H 0.2828 0.2603 0.2705 0.021 Uiso 1 1 calc R U . . .
C46 C 0.40448(4) 0.28192(14) 0.19311(9) 0.0203(3) Uani 1 1 d . . . . .
C47 C 0.43384(5) 0.22831(18) 0.17916(11) 0.0298(4) Uani 1 1 d . U . . .
C48 C 0.43905(13) 0.1304(4) 0.1850(3) 0.0297(11) Uani 0.65 1 d . . P A 1
H48 H 0.4234 0.0895 0.1990 0.036 Uiso 0.65 1 calc R U P A 1
C49 C 0.46695(12) 0.0865(4) 0.1709(3) 0.0390(11) Uani 0.65 1 d . . P A 1
H49 H 0.4705 0.0165 0.1747 0.047 Uiso 0.65 1 calc R U P A 1
C50 C 0.48942(11) 0.1490(5) 0.1513(2) 0.0402(10) Uani 0.65 1 d . . P A 1
C51 C 0.48582(12) 0.2497(4) 0.1455(3) 0.0396(10) Uani 0.65 1 d . . P A 1
H51 H 0.5021 0.2896 0.1326 0.047 Uiso 0.65 1 calc R U P A 1
C52 C 0.45746(16) 0.2929(4) 0.1590(4) 0.0336(11) Uani 0.65 1 d . U P A 1
H52 H 0.4538 0.3629 0.1550 0.040 Uiso 0.65 1 calc R U P A 1
C48' C 0.4342(3) 0.1153(10) 0.1952(7) 0.0339(9) Uani 0.35 1 d . U P B 2
H48' H 0.4172 0.0854 0.2120 0.041 Uiso 0.35 1 calc R U P B 2
C49' C 0.4609(2) 0.0581(7) 0.1836(5) 0.0339(9) Uani 0.35 1 d . . P B 2
H49' H 0.4622 -0.0119 0.1913 0.041 Uiso 0.35 1 calc R U P B 2
C50' C 0.4850(2) 0.1074(7) 0.1610(5) 0.0339(9) Uani 0.35 1 d . . P B 2
C51' C 0.4848(2) 0.2071(9) 0.1483(5) 0.0339(9) Uani 0.35 1 d . . P B 2
H51' H 0.5022 0.2367 0.1325 0.041 Uiso 0.35 1 calc R U P B 2
C52' C 0.4588(3) 0.2648(8) 0.1588(8) 0.0339(9) Uani 0.35 1 d . . P B 2
H52' H 0.4591 0.3346 0.1507 0.041 Uiso 0.35 1 calc R U P B 2
O1W O 0.5000 0.5565(5) 0.2500 0.0650(18) Uani 0.5 2 d DS T P . .
H1W H 0.4824 0.5189 0.2459 0.078 Uiso 0.5 1 d D U P . .
C2W C 0.5016(3) 0.7863(5) 0.2365(5) 0.0780(13) Uani 0.5 1 d D . P C -1
H2WA H 0.4986 0.7169 0.2201 0.117 Uiso 0.5 1 calc R U P C -1
H2WB H 0.5222 0.7920 0.2780 0.117 Uiso 0.5 1 calc R U P C -1
H2WC H 0.5038 0.8292 0.1977 0.117 Uiso 0.5 1 calc R U P C -1
O2W O 0.47227(15) 0.8171(4) 0.2569(3) 0.0780(13) Uani 0.5 1 d D . P C -1
O3W O 0.44694(5) 0.47538(14) 0.29693(9) 0.0403(4) Uani 1 1 d D . . D -1
H3WA H 0.4333(7) 0.447(2) 0.2624(13) 0.066(11) Uiso 1 1 d D . . E -1
H3WB H 0.4424(7) 0.5343(9) 0.3011(15) 0.043(8) Uiso 1 1 d D . . F -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.9398(12) . ?
Cu1 O1 1.9689(12) . ?
Cu1 O10 1.9696(11) . ?
Cu1 N1 1.9967(14) . ?
Cu1 O9 2.3543(12) . ?
Cu1 Cu3 3.0051(3) . ?
Cu2 O5 1.9466(14) . ?
Cu2 O7 1.9481(13) . ?
Cu2 O4 1.9589(12) . ?
Cu2 N2 1.9852(15) . ?
Cu2 O1 2.4172(13) . ?
Cu3 O7 1.9106(13) . ?
Cu3 O1 1.9313(12) . ?
Cu3 O8 1.9438(12) . ?
Cu3 N3 1.9925(14) . ?
Cu3 O10 2.3779(12) . ?
Cu4 O4 1.9371(12) . ?
Cu4 O11 1.9465(12) . ?
Cu4 O10 1.9800(12) . ?
Cu4 N4 2.0010(14) . ?
Cu4 O3 2.2989(13) . ?
F1 C11 1.373(2) . ?
F2 C24 1.364(3) . ?
F3 C50 1.367(5) . ?
F3' C50' 1.382(11) . ?
F4 C37 1.366(2) . ?
O1 C6 1.412(2) . ?
O2 C7 1.285(2) . ?
O3 C7 1.239(2) . ?
O4 C19 1.414(2) . ?
O5 C20 1.276(3) . ?
O6 C20 1.245(3) . ?
O7 C32 1.398(2) . ?
O8 C33 1.284(2) . ?
O9 C33 1.243(2) . ?
O10 C45 1.4106(19) . ?
O11 C46 1.278(2) . ?
O12 C46 1.238(2) . ?
N1 C1 1.341(2) . ?
N1 C5 1.349(2) . ?
N2 C18 1.337(3) . ?
N2 C14 1.346(2) . ?
N3 C31 1.343(2) . ?
N3 C27 1.354(2) . ?
N4 C44 1.344(2) . ?
N4 C40 1.347(2) . ?
C1 C2 1.386(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.386(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.508(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.509(2) . ?
C8 C9 1.395(2) . ?
C8 C13 1.395(2) . ?
C9 C10 1.391(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 C17A 1.384(3) . ?
C16 H16 0.9500 . ?
C17A C18 1.391(3) . ?
C17A H17 0.9500 . ?
C18 C19 1.503(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.501(3) . ?
C21 C26 1.385(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(4) . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.377(3) . ?
C27 H31 0.9500 . ?
C28 C29 1.400(3) . ?
C28 H30 0.9500 . ?
C29 C30 1.379(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(2) . ?
C30 H28 0.9500 . ?
C31 C32 1.506(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.511(2) . ?
C34 C35 1.394(2) . ?
C34 C39 1.398(2) . ?
C35 C36 1.385(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(3) . ?
C38 C39 1.392(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.386(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.510(2) . ?
C45 H45 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.504(3) . ?
C47 C52' 1.308(13) . ?
C47 C48 1.329(6) . ?
C47 C52 1.447(6) . ?
C47 C48' 1.547(14) . ?
C48 C49 1.394(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.358(7) . ?
C51 C52 1.402(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C48' C49' 1.416(13) . ?
C48' H48' 0.9500 . ?
C49' C50' 1.375(12) . ?
C49' H49' 0.9500 . ?
C50' C51' 1.360(13) . ?
C51' C52' 1.390(14) . ?
C51' H51' 0.9500 . ?
C52' H52' 0.9500 . ?
O1W H1W 0.867(4) . ?
C2W O2W 1.445(8) . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
O3W H3WA 0.827(9) . ?
O3W H3WB 0.821(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 172.77(5) . . ?
O2 Cu1 O10 97.69(5) . . ?
O1 Cu1 O10 87.89(5) . . ?
O2 Cu1 N1 92.33(5) . . ?
O1 Cu1 N1 81.34(5) . . ?
O10 Cu1 N1 165.03(5) . . ?
O2 Cu1 O9 98.85(5) . . ?
O1 Cu1 O9 85.78(5) . . ?
O10 Cu1 O9 89.09(5) . . ?
N1 Cu1 O9 100.38(5) . . ?
O2 Cu1 Cu3 147.70(4) . . ?
O1 Cu1 Cu3 39.14(3) . . ?
O10 Cu1 Cu3 52.20(3) . . ?
N1 Cu1 Cu3 119.62(4) . . ?
O9 Cu1 Cu3 72.42(3) . . ?
O5 Cu2 O7 90.41(6) . . ?
O5 Cu2 O4 173.67(6) . . ?
O7 Cu2 O4 94.96(5) . . ?
O5 Cu2 N2 91.81(7) . . ?
O7 Cu2 N2 173.46(6) . . ?
O4 Cu2 N2 82.49(6) . . ?
O5 Cu2 O1 95.12(6) . . ?
O7 Cu2 O1 71.61(5) . . ?
O4 Cu2 O1 83.42(5) . . ?
N2 Cu2 O1 102.05(5) . . ?
O7 Cu3 O1 84.45(5) . . ?
O7 Cu3 O8 175.50(5) . . ?
O1 Cu3 O8 98.95(5) . . ?
O7 Cu3 N3 83.18(6) . . ?
O1 Cu3 N3 166.74(6) . . ?
O8 Cu3 N3 93.66(6) . . ?
O7 Cu3 O10 86.73(5) . . ?
O1 Cu3 O10 77.97(4) . . ?
O8 Cu3 O10 96.84(5) . . ?
N3 Cu3 O10 96.55(5) . . ?
O7 Cu3 Cu1 96.15(4) . . ?
O1 Cu3 Cu1 40.06(4) . . ?
O8 Cu3 Cu1 88.35(4) . . ?
N3 Cu3 Cu1 137.12(4) . . ?
O10 Cu3 Cu1 40.88(3) . . ?
O4 Cu4 O11 95.63(5) . . ?
O4 Cu4 O10 88.97(5) . . ?
O11 Cu4 O10 173.09(5) . . ?
O4 Cu4 N4 157.53(6) . . ?
O11 Cu4 N4 95.76(6) . . ?
O10 Cu4 N4 81.67(5) . . ?
O4 Cu4 O3 98.19(5) . . ?
O11 Cu4 O3 87.34(5) . . ?
O10 Cu4 O3 86.89(5) . . ?
N4 Cu4 O3 101.63(5) . . ?
C6 O1 Cu3 129.55(11) . . ?
C6 O1 Cu1 111.24(10) . . ?
Cu3 O1 Cu1 100.80(5) . . ?
C6 O1 Cu2 113.96(10) . . ?
Cu3 O1 Cu2 93.15(5) . . ?
Cu1 O1 Cu2 104.65(5) . . ?
C7 O2 Cu1 126.22(11) . . ?
C7 O3 Cu4 129.88(11) . . ?
C19 O4 Cu4 118.64(11) . . ?
C19 O4 Cu2 112.99(10) . . ?
Cu4 O4 Cu2 124.32(6) . . ?
C20 O5 Cu2 122.03(13) . . ?
C32 O7 Cu3 116.79(10) . . ?
C32 O7 Cu2 131.23(11) . . ?
Cu3 O7 Cu2 110.77(6) . . ?
C33 O8 Cu3 124.51(11) . . ?
C33 O9 Cu1 125.85(11) . . ?
C45 O10 Cu1 123.79(10) . . ?
C45 O10 Cu4 108.75(10) . . ?
Cu1 O10 Cu4 104.23(5) . . ?
C45 O10 Cu3 112.82(10) . . ?
Cu1 O10 Cu3 86.92(4) . . ?
Cu4 O10 Cu3 119.61(5) . . ?
C46 O11 Cu4 116.18(12) . . ?
C1 N1 C5 119.64(14) . . ?
C1 N1 Cu1 126.71(12) . . ?
C5 N1 Cu1 113.12(11) . . ?
C18 N2 C14 119.63(17) . . ?
C18 N2 Cu2 113.83(12) . . ?
C14 N2 Cu2 126.52(15) . . ?
C31 N3 C27 119.23(15) . . ?
C31 N3 Cu3 112.71(11) . . ?
C27 N3 Cu3 127.55(12) . . ?
C44 N4 C40 119.64(14) . . ?
C44 N4 Cu4 112.30(11) . . ?
C40 N4 Cu4 127.82(12) . . ?
N1 C1 C2 121.92(17) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 118.69(18) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 119.46(17) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C5 119.04(17) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 121.25(16) . . ?
N1 C5 C6 114.61(14) . . ?
C4 C5 C6 124.14(16) . . ?
O1 C6 C5 107.61(13) . . ?
O1 C6 H6A 110.2 . . ?
C5 C6 H6A 110.2 . . ?
O1 C6 H6B 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
O3 C7 O2 126.13(16) . . ?
O3 C7 C8 118.88(15) . . ?
O2 C7 C8 114.98(14) . . ?
C9 C8 C13 119.17(16) . . ?
C9 C8 C7 120.86(15) . . ?
C13 C8 C7 119.86(15) . . ?
C10 C9 C8 120.63(16) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C11 C10 C9 118.21(17) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
F1 C11 C10 118.24(17) . . ?
F1 C11 C12 118.65(17) . . ?
C10 C11 C12 123.10(17) . . ?
C11 C12 C13 118.10(17) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C12 C13 C8 120.76(17) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
N2 C14 C15 121.7(2) . . ?
N2 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 118.8(2) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17A 119.4(2) . . ?
C15 C16 H16 120.3 . . ?
C17A C16 H16 120.3 . . ?
C16 C17A C18 118.9(2) . . ?
C16 C17A H17 120.5 . . ?
C18 C17A H17 120.5 . . ?
N2 C18 C17A 121.43(18) . . ?
N2 C18 C19 115.68(15) . . ?
C17A C18 C19 122.87(18) . . ?
O4 C19 C18 110.45(15) . . ?
O4 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
O4 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
O6 C20 O5 125.96(19) . . ?
O6 C20 C21 118.74(19) . . ?
O5 C20 C21 115.30(18) . . ?
C26 C21 C22 119.49(19) . . ?
C26 C21 C20 120.35(19) . . ?
C22 C21 C20 120.14(18) . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 117.5(2) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
F2 C24 C25 118.7(2) . . ?
F2 C24 C23 117.4(2) . . ?
C25 C24 C23 123.9(2) . . ?
C24 C25 C26 117.5(2) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C21 C26 C25 120.8(2) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
N3 C27 C28 122.49(16) . . ?
N3 C27 H31 118.8 . . ?
C28 C27 H31 118.8 . . ?
C27 C28 C29 118.24(16) . . ?
C27 C28 H30 120.9 . . ?
C29 C28 H30 120.9 . . ?
C30 C29 C28 119.36(17) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 119.37(16) . . ?
C29 C30 H28 120.3 . . ?
C31 C30 H28 120.3 . . ?
N3 C31 C30 121.29(16) . . ?
N3 C31 C32 116.26(15) . . ?
C30 C31 C32 122.44(15) . . ?
O7 C32 C31 110.39(14) . . ?
O7 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
O7 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
O9 C33 O8 126.67(16) . . ?
O9 C33 C34 118.08(15) . . ?
O8 C33 C34 115.24(14) . . ?
C35 C34 C39 119.32(15) . . ?
C35 C34 C33 118.39(15) . . ?
C39 C34 C33 122.24(15) . . ?
C36 C35 C34 120.91(16) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 117.95(17) . . ?
C37 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
F4 C37 C36 118.46(16) . . ?
F4 C37 C38 118.16(16) . . ?
C36 C37 C38 123.39(17) . . ?
C37 C38 C39 117.91(16) . . ?
C37 C38 H38 121.0 . . ?
C39 C38 H38 121.0 . . ?
C38 C39 C34 120.50(16) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
N4 C40 C41 121.97(16) . . ?
N4 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C42 C41 C40 118.60(16) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C41 C42 C43 119.56(16) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 118.78(16) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
N4 C44 C43 121.44(15) . . ?
N4 C44 C45 114.60(14) . . ?
C43 C44 C45 123.95(15) . . ?
O10 C45 C44 108.41(13) . . ?
O10 C45 H45 110.0 . . ?
C44 C45 H45 110.0 . . ?
O10 C45 H45B 110.0 . . ?
C44 C45 H45B 110.0 . . ?
H45 C45 H45B 108.4 . . ?
O12 C46 O11 124.05(17) . . ?
O12 C46 C47 119.51(17) . . ?
O11 C46 C47 116.44(17) . . ?
C48 C47 C52 120.7(3) . . ?
C52' C47 C46 129.1(5) . . ?
C48 C47 C46 125.0(3) . . ?
C52 C47 C46 114.3(2) . . ?
C52' C47 C48' 118.0(7) . . ?
C46 C47 C48' 112.9(4) . . ?
C47 C48 C49 121.4(4) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C50 C49 C48 117.5(4) . . ?
C50 C49 H49 121.2 . . ?
C48 C49 H49 121.2 . . ?
C51 C50 F3 119.4(4) . . ?
C51 C50 C49 123.9(4) . . ?
F3 C50 C49 116.8(5) . . ?
C50 C51 C52 118.1(4) . . ?
C50 C51 H51 121.0 . . ?
C52 C51 H51 121.0 . . ?
C51 C52 C47 118.4(4) . . ?
C51 C52 H52 120.8 . . ?
C47 C52 H52 120.8 . . ?
C49' C48' C47 117.2(8) . . ?
C49' C48' H48' 121.4 . . ?
C47 C48' H48' 121.4 . . ?
C50' C49' C48' 117.8(9) . . ?
C50' C49' H49' 121.1 . . ?
C48' C49' H49' 121.1 . . ?
C51' C50' C49' 124.7(8) . . ?
C51' C50' F3' 116.4(9) . . ?
C49' C50' F3' 118.9(9) . . ?
C50' C51' C52' 118.6(9) . . ?
C50' C51' H51' 120.7 . . ?
C52' C51' H51' 120.7 . . ?
C47 C52' C51' 123.7(10) . . ?
C47 C52' H52' 118.2 . . ?
C51' C52' H52' 118.2 . . ?
O2W C2W H2WA 109.5 . . ?
O2W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
O2W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
H3WA O3W H3WB 114(2) . . ?

_refine_diff_density_max         1.915
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.103

_shelxl_version_number           2012-9


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol; diethylether'
_exptl_crystal_preparation       'Magnetic properties'
