# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Cu-I-I-I
_database_code_depnum_ccdc_archive 'CCDC 1984893'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H73 Cu3 N16 O1, 2(F6 P1)'
_chemical_formula_sum            'C36 H73 Cu3 F12 N16 O P2'
_chemical_formula_weight         1226.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   17.4900(2)
_cell_length_b                   17.4900(2)
_cell_length_c                   17.4900(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5350.19(18)
_cell_formula_units_Z            4.00008
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      67.140
_cell_measurement_theta_min      3.574
_shelx_estimated_absorpt_T_max   0.732
_shelx_estimated_absorpt_T_min   0.680
_exptl_absorpt_coefficient_mu    2.729
_exptl_absorpt_correction_T_max  0.5209
_exptl_absorpt_correction_T_min  0.4199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0732 before and 0.0574 after correction. The Ratio of minimum to maximum transmission is 0.8061. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33351
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         68.078
_diffrn_reflns_theta_min         6.198
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1431
_reflns_number_total             1628
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker, 2018)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         1628
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0894P)²+5.4752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H) groups
2. Restrained distances
 H1-O1
 0.95 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 1*[Sof(Cu1)]+1*[Sof(Cu2)]=0.5 with esd of 0
 Fixed Sof: H1(0.16667) N1(0.5) N2(0.5) N3(0.5) N4(0.5) N5(0.16667) N6(0.5)
 C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5)
 C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 C10(0.5) H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5)
 H12B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.55355(6) -0.01262(6) 0.59167(6) 0.0614(4) Uani 0.4389(11) 1 d . U . .
.
Cu2 Cu 0.56534(18) 0.06534(18) 0.43466(18) 0.084(2) Uani 0.183(3) 3 d S TU P .
.
O1 O 0.500000 0.000000 0.500000 0.0687(14) Uani 1 6 d DS TU P . .
H1 H 0.5314(7) 0.0314(7) 0.4686(7) 0.082 Uiso 0.5 3 d DRS T P . .
N1 N 0.6068(3) -0.0309(4) 0.6949(3) 0.0699(13) Uani 0.5 1 d . U . A -1
N2 N 0.6690(4) -0.0883(4) 0.5470(4) 0.0805(15) Uani 0.5 1 d . U . A -1
N3 N 0.6257(4) -0.1297(5) 0.4255(4) 0.0888(17) Uani 0.5 1 d . U . . .
N4 N 0.6875(5) -0.0082(6) 0.4375(5) 0.110(2) Uani 0.5 1 d . U . A -1
N5 N 0.630(4) 0.134(4) 0.357(5) 0.104(12) Uani 0.1667 1 d . U . A -1
N6 N 0.4482(3) -0.0844(3) 0.6597(3) 0.0678(13) Uani 0.5 1 d . U . A .
C1 C 0.6860(4) -0.0560(6) 0.6830(5) 0.088(2) Uani 0.5 1 d . U . A -1
H1A H 0.703271 -0.083619 0.729301 0.106 Uiso 0.5 1 calc R . . A -1
H1B H 0.718754 -0.010202 0.677245 0.106 Uiso 0.5 1 calc R . . A -1
C2 C 0.6980(16) -0.1076(12) 0.6138(11) 0.122(6) Uani 0.5 1 d . U . A -1
H2A H 0.753847 -0.113744 0.606808 0.146 Uiso 0.5 1 calc R . . A -1
H2B H 0.677378 -0.158643 0.627011 0.146 Uiso 0.5 1 calc R . . A -1
C3 C 0.6567(5) -0.1546(5) 0.5001(5) 0.0795(17) Uani 0.5 1 d . U . A -1
H3A H 0.620191 -0.189673 0.525422 0.095 Uiso 0.5 1 calc R . . A -1
H3B H 0.705512 -0.182214 0.492433 0.095 Uiso 0.5 1 calc R . . A -1
C4 C 0.7199(5) -0.0349(6) 0.5094(6) 0.103(2) Uani 0.5 1 d . U . A -1
H4A H 0.769584 -0.060117 0.499497 0.123 Uiso 0.5 1 calc R . . A -1
H4B H 0.729154 0.009318 0.543474 0.123 Uiso 0.5 1 calc R . . A -1
C5 C 0.6764(7) -0.0747(8) 0.3882(6) 0.119(3) Uani 0.5 1 d . U . A -1
H5A H 0.726397 -0.099115 0.377586 0.143 Uiso 0.5 1 calc R . . A -1
H5B H 0.653890 -0.058421 0.338947 0.143 Uiso 0.5 1 calc R . . A -1
C6 C 0.7354(10) 0.0473(11) 0.3967(11) 0.174(7) Uani 0.5 1 d . U . A -1
H6A H 0.760732 0.079759 0.435531 0.208 Uiso 0.5 1 calc R . . A -1
H6B H 0.776215 0.018364 0.370187 0.208 Uiso 0.5 1 calc R . . A -1
C7 C 0.7042(7) 0.0927(7) 0.3466(8) 0.123(4) Uani 0.5 1 d . U . A -1
H7A H 0.698576 0.062261 0.299240 0.147 Uiso 0.5 1 calc R . . A -1
H7B H 0.742727 0.132599 0.335456 0.147 Uiso 0.5 1 calc R . . A -1
C8 C 0.5637(4) -0.0876(4) 0.7395(4) 0.0747(17) Uani 0.5 1 d . U . A -1
H8A H 0.580976 -0.084528 0.793338 0.090 Uiso 0.5 1 calc R . . A -1
H8B H 0.577333 -0.139115 0.720407 0.090 Uiso 0.5 1 calc R . . A -1
C9 C 0.4785(5) -0.0808(5) 0.7387(5) 0.0691(18) Uani 0.5 1 d . U . A -1
H9A H 0.455975 -0.122711 0.769345 0.083 Uiso 0.5 1 calc R . . A -1
H9B H 0.463347 -0.031684 0.762394 0.083 Uiso 0.5 1 calc R . . A -1
C10 C 0.4470(4) -0.1612(4) 0.6297(4) 0.0700(17) Uani 0.5 1 d . U . . .
H10A H 0.415035 -0.194227 0.662685 0.084 Uiso 0.5 1 calc R . . A .
H10B H 0.499503 -0.182345 0.628873 0.084 Uiso 0.5 1 calc R . . . .
C11 C 0.6086(5) 0.0415(5) 0.7390(5) 0.0848(19) Uani 0.5 1 d . U . A -1
H11A H 0.647569 0.035720 0.779677 0.102 Uiso 0.5 1 calc R . . A -1
H11B H 0.558513 0.047059 0.764720 0.102 Uiso 0.5 1 calc R . . A -1
C12 C 0.6259(8) 0.1196(10) 0.6953(11) 0.077(3) Uani 0.5 1 d . U . . .
H12A H 0.617973 0.163393 0.730202 0.093 Uiso 0.5 1 calc R . . A .
H12B H 0.679715 0.120326 0.677709 0.093 Uiso 0.5 1 calc R . . . .
P1 P 0.86267(9) 0.13733(9) 0.63733(9) 0.0989(8) Uani 1 3 d S TU P . .
F1 F 0.78921(17) 0.1787(3) 0.6087(2) 0.1607(15) Uani 1 1 d . U . . .
F2 F 0.8340(3) 0.0648(3) 0.5948(2) 0.1799(18) Uani 1 1 d . 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 Cu1 2.0698(14) 20_566 ?
Cu1 Cu1 2.0698(14) 23_655 ?
Cu1 Cu2 2.321(4) 13_656 ?
Cu1 O1 1.8699(10) . ?
Cu1 N1 2.057(6) . ?
Cu1 N2 2.538(7) . ?
Cu1 N3 1.816(7) 23_655 ?
Cu1 N6 2.527(7) . ?
Cu2 O1 1.979(6) . ?
Cu2 N4 2.495(10) . ?
Cu2 N5 2.13(2) . ?
Cu2 N6 1.700(7) 20_566 ?
Cu2 N6 1.700(7) 23_655 ?
Cu2 N6 1.700(7) 13_656 ?
N1 C1 1.468(9) . ?
N1 C8 1.471(10) . ?
N1 C11 1.482(10) . ?
N2 C2 1.318(19) . ?
N2 C3 1.437(10) . ?
N2 C4 1.447(11) . ?
N3 C3 1.477(10) . ?
N3 C5 1.462(13) . ?
N3 C12 1.46(2) 11_556 ?
N4 C4 1.457(13) . ?
N4 C5 1.461(14) . ?
N4 C6 1.468(15) . ?
N5 C7 1.50(8) . ?
N6 C9 1.481(10) . ?
N6 C10 1.469(9) 8_645 ?
N6 C10 1.442(9) . ?
C1 C2 1.52(2) . ?
C6 C7 1.301(18) . ?
C8 C9 1.494(11) . ?
C11 C12 1.594(18) . ?
P1 F1 1.557(4) 7_665 ?
P1 F1 1.557(4) . ?
P1 F1 1.557(4) 10_646 ?
P1 F2 1.553(4) 10_646 ?
P1 F2 1.553(4) . ?
P1 F2 1.553(4) 7_665 ?

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
Cu1 Cu1 Cu1 97.60(7) 23_655 20_566 ?
Cu1 Cu1 Cu2 88.64(8) 20_566 13_656 ?
Cu1 Cu1 Cu2 88.64(8) 23_655 13_656 ?
Cu1 Cu1 N2 129.47(17) 23_655 . ?
Cu1 Cu1 N2 44.92(15) 20_566 . ?
Cu1 Cu1 N6 118.55(14) 20_566 . ?
Cu1 Cu1 N6 109.71(14) 23_655 . ?
Cu2 Cu1 N2 116.40(15) 13_656 . ?
Cu2 Cu1 N6 40.78(16) 13_656 . ?
O1 Cu1 Cu1 56.395(14) . 20_566 ?
O1 Cu1 Cu1 56.395(14) . 23_655 ?
O1 Cu1 Cu2 55.11(11) . 13_656 ?
O1 Cu1 N1 176.33(19) . . ?
O1 Cu1 N2 101.31(15) . . ?
O1 Cu1 N6 95.57(13) . . ?
N1 Cu1 Cu1 125.03(18) . 20_566 ?
N1 Cu1 Cu1 125.19(18) . 23_655 ?
N1 Cu1 Cu2 121.2(2) . 13_656 ?
N1 Cu1 N2 80.2(2) . . ?
N1 Cu1 N6 80.8(2) . . ?
N3 Cu1 Cu1 81.2(2) 23_655 20_566 ?
N3 Cu1 Cu1 152.1(3) 23_655 23_655 ?
N3 Cu1 Cu2 119.1(3) 23_655 13_656 ?
N3 Cu1 O1 135.9(2) 23_655 . ?
N3 Cu1 N1 44.6(3) 23_655 . ?
N3 Cu1 N2 37.5(3) 23_655 . ?
N3 Cu1 N6 94.9(3) 23_655 . ?
N6 Cu1 N2 117.8(2) . . ?
Cu1 Cu2 Cu1 84.30(16) 13_656 20_566 ?
Cu1 Cu2 Cu1 84.30(16) 23_655 20_566 ?
Cu1 Cu2 Cu1 84.30(16) 13_656 23_655 ?
Cu1 Cu2 N4 115.1(2) 23_655 . ?
Cu1 Cu2 N4 124.5(3) 13_656 . ?
Cu1 Cu2 N4 50.2(2) 20_566 . ?
O1 Cu2 Cu1 50.80(11) . 20_566 ?
O1 Cu2 Cu1 50.80(11) . 13_656 ?
O1 Cu2 Cu1 50.80(11) . 23_655 ?
O1 Cu2 N4 100.7(2) . . ?
O1 Cu2 N5 176(2) . . ?
N5 Cu2 Cu1 125(2) . 13_656 ?
N5 Cu2 Cu1 132(3) . 23_655 ?
N5 Cu2 Cu1 131(2) . 20_566 ?
N5 Cu2 N4 81(2) . . ?
N6 Cu2 Cu1 140.8(2) 20_566 13_656 ?
N6 Cu2 Cu1 76.1(2) 20_566 20_566 ?
N6 Cu2 Cu1 126.1(2) 13_656 20_566 ?
N6 Cu2 Cu1 76.1(2) 13_656 13_656 ?
N6 Cu2 Cu1 140.8(2) 13_656 23_655 ?
N6 Cu2 Cu1 126.1(2) 20_566 23_655 ?
N6 Cu2 Cu1 76.1(2) 23_655 23_655 ?
N6 Cu2 Cu1 140.8(2) 23_655 20_566 ?
N6 Cu2 Cu1 126.1(2) 23_655 13_656 ?
N6 Cu2 O1 126.4(3) 13_656 . ?
N6 Cu2 O1 126.4(3) 23_655 . ?
N6 Cu2 O1 126.4(3) 20_566 . ?
N6 Cu2 N4 25.9(3) 20_566 . ?
N6 Cu2 N4 109.3(4) 23_655 . ?
N6 Cu2 N4 103.9(3) 13_656 . ?
N6 Cu2 N5 56(3) 23_655 . ?
N6 Cu2 N5 49(2) 13_656 . ?
N6 Cu2 N5 56(2) 20_566 . ?
N6 Cu2 N6 88.4(4) 23_655 20_566 ?
N6 Cu2 N6 88.4(4) 23_655 13_656 ?
N6 Cu2 N6 88.4(4) 13_656 20_566 ?
Cu1 O1 Cu1 112.79(3) 8_645 . ?
Cu1 O1 Cu1 67.21(3) 13_656 8_645 ?
Cu1 O1 Cu1 180.00(6) 13_656 . ?
Cu1 O1 Cu1 112.79(3) 23_655 13_656 ?
Cu1 O1 Cu1 67.21(3) 23_655 . ?
Cu1 O1 Cu1 67.21(3) 11_556 13_656 ?
Cu1 O1 Cu1 112.79(3) 11_556 8_645 ?
Cu1 O1 Cu1 112.79(3) 23_655 20_566 ?
Cu1 O1 Cu1 180.0 20_566 8_645 ?
Cu1 O1 Cu1 67.21(3) 11_556 20_566 ?
Cu1 O1 Cu1 112.79(3) 11_556 . ?
Cu1 O1 Cu1 112.79(3) 13_656 20_566 ?
Cu1 O1 Cu1 67.21(3) 23_655 8_645 ?
Cu1 O1 Cu1 180.00(3) 23_655 11_556 ?
Cu1 O1 Cu1 67.21(3) 20_566 . ?
Cu1 O1 Cu2 74.10(3) 23_655 . ?
Cu1 O1 Cu2 105.90(3) 13_656 13_656 ?
Cu1 O1 Cu2 105.90(3) 23_655 13_656 ?
Cu1 O1 Cu2 105.90(3) 11_556 . ?
Cu1 O1 Cu2 74.10(3) . 13_656 ?
Cu1 O1 Cu2 74.10(3) 13_656 . ?
Cu1 O1 Cu2 74.10(3) 11_556 13_656 ?
Cu1 O1 Cu2 74.10(3) 20_566 . ?
Cu1 O1 Cu2 105.90(3) 20_566 13_656 ?
Cu1 O1 Cu2 105.90(3) 8_645 . ?
Cu1 O1 Cu2 105.90(3) . . ?
Cu1 O1 Cu2 74.10(3) 8_645 13_656 ?
Cu2 O1 Cu2 180.0(3) . 13_656 ?
C1 N1 Cu1 110.5(5) . . ?
C1 N1 C8 110.9(6) . . ?
C1 N1 C11 108.0(6) . . ?
C8 N1 Cu1 109.8(4) . . ?
C8 N1 C11 108.1(6) . . ?
C11 N1 Cu1 109.5(5) . . ?
C2 N2 Cu1 99.6(12) . . ?
C2 N2 C3 110.9(11) . . ?
C2 N2 C4 109.4(13) . . ?
C3 N2 Cu1 118.5(5) . . ?
C3 N2 C4 110.7(7) . . ?
C4 N2 Cu1 107.0(6) . . ?
C3 N3 Cu1 79.1(4) . 20_566 ?
C5 N3 Cu1 89.0(6) . 20_566 ?
C5 N3 C3 111.4(7) . . ?
C12 N3 Cu1 156.6(8) 11_556 20_566 ?
C12 N3 C3 109.8(9) 11_556 . ?
C12 N3 C5 106.6(8) 11_556 . ?
C4 N4 Cu2 121.0(7) . . ?
C4 N4 C5 107.8(9) . . ?
C4 N4 C6 114.3(11) . . ?
C5 N4 Cu2 106.6(7) . . ?
C5 N4 C6 108.4(11) . . ?
C6 N4 Cu2 97.9(9) . . ?
C7 N5 Cu2 106(3) . . ?
Cu2 N6 Cu1 63.1(3) 13_656 . ?
C9 N6 Cu1 99.1(5) . . ?
C9 N6 Cu2 161.3(6) . 13_656 ?
C10 N6 Cu1 119.9(5) 8_645 . ?
C10 N6 Cu1 107.6(4) . . ?
C10 N6 Cu2 79.3(4) 8_645 13_656 ?
C10 N6 Cu2 80.1(4) . 13_656 ?
C10 N6 C9 112.6(6) . . ?
C10 N6 C9 107.4(6) 8_645 . ?
C10 N6 C10 109.9(7) . 8_645 ?
N1 C1 C2 114.8(11) . . ?
N2 C2 C1 120.0(16) . . ?
N2 C3 N3 108.7(7) . . ?
N2 C4 N4 111.1(8) . . ?
N4 C5 N3 110.0(8) . . ?
C7 C6 N4 119.4(15) . . ?
C6 C7 N5 125(2) . . ?
N1 C8 C9 116.9(7) . . ?
N6 C9 C8 111.2(7) . . ?
N6 C10 Cu2 55.6(3) . 13_656 ?
N6 C10 Cu2 55.4(3) 11_556 13_656 ?
N6 C10 N6 109.0(6) . 11_556 ?
N1 C11 C12 119.1(9) . . ?
N3 C12 C11 108.8(9) 8_645 . ?
F1 P1 F1 91.8(3) 7_665 10_646 ?
F1 P1 F1 91.8(3) . 10_646 ?
F1 P1 F1 91.8(3) . 7_665 ?
F2 P1 F1 87.6(3) 7_665 7_665 ?
F2 P1 F1 179.0(2) 7_665 10_646 ?
F2 P1 F1 89.02(19) . 10_646 ?
F2 P1 F1 87.6(3) . . ?
F2 P1 F1 89.02(19) 7_665 . ?
F2 P1 F1 87.6(3) 10_646 10_646 ?
F2 P1 F1 179.0(2) 10_646 . ?
F2 P1 F1 89.02(19) 10_646 7_665 ?
F2 P1 F1 179.0(2) . 7_665 ?
F2 P1 F2 91.6(3) 10_646 7_665 ?
F2 P1 F2 91.6(3) . 7_665 ?
F2 P1 F2 91.5(3) . 10_646 ?


_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT308_Cu-I-I-I            
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)        Cu1 Check 
RESPONSE: Erroneous report. Probably due to PARTs used in modeling disorder.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_Cu-I-II-II
_database_code_depnum_ccdc_archive 'CCDC 1984895'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H73 Cu3 N16 O, F6 P, 3(B F4), C3 H6 O'
_chemical_formula_sum            'C39 H79 B3 Cu3 F18 N16 O2 P'
_chemical_formula_weight         1400.20
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   35.673(3)
_cell_length_b                   21.1666(16)
_cell_length_c                   21.0194(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.442(2)
_cell_angle_gamma                90
_cell_volume                     15498(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.963
_cell_measurement_theta_min      2.251
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0709 before and 0.0602 after correction. The Ratio of minimum to maximum transmission is 0.7085. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            Blue
_exptl_crystal_colour_primary    Blue
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            205973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.437
_diffrn_reflns_theta_min         1.126
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8062
_reflns_number_total             14249
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         14249
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1236P)²+10.2418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.2129
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H,H,H) groups
2. Rigid body (RIGU) restrains
 F21, F22, F22B, F23, F23B, F24, B3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 1*[Sof(Cu1)+Sof(H1A)]+1*[Sof(Cu2)+Sof(H1B)]+1*[Sof(Cu3)+Sof(H1C)]+1*
 [Sof(Cu3B)+Sof(H1D)]=3 with esd of 0
 Sof(H1A)=1-FVAR(1)
 Sof(Cu1)=FVAR(1)
 Sof(H1B)=1-FVAR(2)
 Sof(Cu2)=FVAR(2)
 Sof(H1C)=1-FVAR(3)
 Sof(Cu3)=FVAR(3)
 Sof(H1D)=1-FVAR(4)
 Sof(Cu3B)=FVAR(4)
 Sof(F22B)=Sof(F23B)=1-FVAR(5)
 Sof(F22)=Sof(F23)=FVAR(5)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=1-FVAR(6)
 Sof(P2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(6)
 Fixed X: H1A(0.33906) H1B(0.30701) H1C(0.3391) H1D(0.3499)
 Fixed Y: H1A(0.30269) H1B(0.35742) H1C(0.34704) H1D(0.37731)
 Fixed Z: H1A(0.24882) H1B(0.24584) H1C(0.31231) H1D(0.251221)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1E,H1F), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B)
4.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.34521(2) 0.26294(3) 0.23162(3) 0.0575(3) Uani 0.8549(16) 1 d . . P . .
Cu2 Cu 0.28029(2) 0.36900(3) 0.22833(3) 0.0556(3) Uani 0.8238(17) 1 d . . P . .
Cu3 Cu 0.34499(2) 0.34773(3) 0.35907(3) 0.0579(3) Uani 0.7789(17) 1 d . . P . .
Cu3B Cu 0.36598(3) 0.40687(5) 0.23661(5) 0.0599(4) Uani 0.5425(17) 1 d . . P .
.
O1 O 0.33331(9) 0.34493(14) 0.26370(15) 0.0644(8) Uani 1 1 d . . . . .
H1A H 0.339060 0.302690 0.248820 0.097 Uiso 0.1451(16) 1 d R . P . .
H1B H 0.307010 0.357420 0.245840 0.097 Uiso 0.1762(17) 1 d R . P . .
H1C H 0.339100 0.347040 0.312310 0.097 Uiso 0.2211(17) 1 d R . P . .
H1D H 0.349900 0.377310 0.251221 0.097 Uiso 0.4575(17) 1 d R . P . .
N1 N 0.35606(11) 0.17262(17) 0.19934(18) 0.0618(9) Uani 1 1 d . . . . .
N2 N 0.30875(10) 0.20845(15) 0.28784(17) 0.0575(9) Uani 1 1 d . . . . .
N3 N 0.32177(11) 0.27921(17) 0.12503(18) 0.0620(9) Uani 1 1 d . . . . .
N4 N 0.40793(10) 0.26471(16) 0.27138(18) 0.0576(9) Uani 1 1 d . . . . .
N5 N 0.25497(10) 0.28044(16) 0.26160(17) 0.0575(9) Uani 1 1 d . . . . .
N6 N 0.29601(10) 0.28166(16) 0.36923(17) 0.0571(9) Uani 1 1 d . . . . .
N7 N 0.22221(10) 0.39128(17) 0.19117(19) 0.0604(9) Uani 1 1 d . . . . .
N8 N 0.27900(10) 0.45795(16) 0.28543(19) 0.0612(10) Uani 1 1 d . . . . .
N9 N 0.28411(10) 0.37478(17) 0.12487(18) 0.0605(9) Uani 1 1 d . . . . .
N10 N 0.33656(11) 0.45043(16) 0.37080(18) 0.0612(9) Uani 1 1 d . . . . .
N11 N 0.33901(10) 0.49609(16) 0.26649(19) 0.0605(9) Uani 1 1 d . . . . .
N12 N 0.35535(11) 0.34635(17) 0.46150(18) 0.0628(10) Uani 1 1 d . . . . .
N13 N 0.40445(10) 0.30729(17) 0.37628(17) 0.0597(9) Uani 1 1 d . . . . .
N14 N 0.42297(10) 0.37482(17) 0.29684(19) 0.0602(9) Uani 1 1 d . . . . .
N15 N 0.40279(10) 0.47600(17) 0.20222(19) 0.0622(10) Uani 1 1 d . . . . .
N16 N 0.35253(10) 0.38018(17) 0.12797(18) 0.0597(9) Uani 1 1 d . . . . .
C1 C 0.32737(15) 0.1272(2) 0.2159(3) 0.0686(13) Uani 1 1 d . . . . .
H1E H 0.302941 0.130471 0.183153 0.082 Uiso 1 1 calc R . . . .
H1F H 0.337083 0.083438 0.214944 0.082 Uiso 1 1 calc R . . . .
C2 C 0.32046(15) 0.14125(19) 0.2817(2) 0.0657(13) Uani 1 1 d . . . . .
H2A H 0.344178 0.132548 0.314842 0.079 Uiso 1 1 calc R . . . .
H2B H 0.300064 0.112970 0.290555 0.079 Uiso 1 1 calc R . . . .
C3 C 0.35281(15) 0.1743(2) 0.1275(2) 0.0715(13) Uani 1 1 d . . . . .
H3A H 0.349298 0.130905 0.109743 0.086 Uiso 1 1 calc R . . . .
H3B H 0.376769 0.191630 0.117824 0.086 Uiso 1 1 calc R . . . .
C4 C 0.31925(15) 0.2148(2) 0.0953(2) 0.0688(13) Uani 1 1 d . . . . .
H4A H 0.318844 0.218545 0.048231 0.083 Uiso 1 1 calc R . . . .
H4B H 0.295033 0.194389 0.100024 0.083 Uiso 1 1 calc R . . . .
C5 C 0.39561(14) 0.1538(2) 0.2333(3) 0.0677(13) Uani 1 1 d . . . . .
H5A H 0.404985 0.119448 0.208808 0.081 Uiso 1 1 calc R . . . .
H5B H 0.395291 0.138021 0.277486 0.081 Uiso 1 1 calc R . . . .
C6 C 0.42235(13) 0.2107(2) 0.2381(2) 0.0672(12) Uani 1 1 d . . . . .
H6A H 0.448269 0.198617 0.262610 0.081 Uiso 1 1 calc R . . . .
H6B H 0.424490 0.223736 0.193790 0.081 Uiso 1 1 calc R . . . .
C7 C 0.26918(13) 0.2166(2) 0.2509(2) 0.0605(11) Uani 1 1 d . . . . .
H7A H 0.252468 0.184485 0.264955 0.073 Uiso 1 1 calc R . . . .
H7B H 0.268211 0.210325 0.203948 0.073 Uiso 1 1 calc R . . . .
C8 C 0.31025(14) 0.2182(2) 0.3580(2) 0.0592(11) Uani 1 1 d . . . . .
H8A H 0.294330 0.185832 0.373682 0.071 Uiso 1 1 calc R . . . .
H8B H 0.337019 0.213398 0.382865 0.071 Uiso 1 1 calc R . . . .
C9 C 0.25646(13) 0.2881(2) 0.3313(2) 0.0621(12) Uani 1 1 d . . . . .
H9A H 0.240028 0.255727 0.345721 0.075 Uiso 1 1 calc R . . . .
H9B H 0.246361 0.330211 0.339339 0.075 Uiso 1 1 calc R . . . .
C10 C 0.21369(12) 0.2815(2) 0.2256(2) 0.0625(12) Uani 1 1 d . . . . .
H10A H 0.198235 0.254512 0.248586 0.075 Uiso 1 1 calc R . . . .
H10B H 0.211672 0.264137 0.181244 0.075 Uiso 1 1 calc R . . . .
C11 C 0.19794(13) 0.3480(2) 0.2207(2) 0.0659(12) Uani 1 1 d . . . . .
H11A H 0.171477 0.347950 0.193893 0.079 Uiso 1 1 calc R . . . .
H11B H 0.196861 0.363385 0.264800 0.079 Uiso 1 1 calc R . . . .
C12 C 0.28421(12) 0.3097(2) 0.1004(2) 0.0622(12) Uani 1 1 d . . . . .
H12A H 0.278565 0.310142 0.052139 0.075 Uiso 1 1 calc R . . . .
H12B H 0.263853 0.284950 0.114386 0.075 Uiso 1 1 calc R . . . .
C13 C 0.35118(13) 0.3160(2) 0.1021(2) 0.0603(11) Uani 1 1 d . . . . .
H13A H 0.376551 0.295614 0.116553 0.072 Uiso 1 1 calc R . . . .
H13B H 0.345094 0.317418 0.053849 0.072 Uiso 1 1 calc R . . . .
C14 C 0.31511(13) 0.4105(2) 0.1048(2) 0.0610(11) Uani 1 1 d . . . . .
H14A H 0.309668 0.413544 0.056713 0.073 Uiso 1 1 calc R . . . .
H14B H 0.315907 0.453939 0.122591 0.073 Uiso 1 1 calc R . . . .
C15 C 0.41425(13) 0.2516(2) 0.3422(2) 0.0622(12) Uani 1 1 d . . . . .
H15A H 0.398134 0.215500 0.349740 0.075 Uiso 1 1 calc R . . . .
H15B H 0.441472 0.240292 0.359396 0.075 Uiso 1 1 calc R . . . .
C16 C 0.43156(12) 0.3193(2) 0.2606(2) 0.0620(11) Uani 1 1 d . . . . .
H16A H 0.459086 0.308388 0.274831 0.074 Uiso 1 1 calc R . . . .
H16B H 0.426448 0.329299 0.213477 0.074 Uiso 1 1 calc R . . . .
C17 C 0.42948(13) 0.3602(2) 0.3666(2) 0.0624(12) Uani 1 1 d . . . . .
H17A H 0.423673 0.397792 0.390851 0.075 Uiso 1 1 calc R . . . .
H17B H 0.456705 0.348645 0.383386 0.075 Uiso 1 1 calc R . . . .
C18 C 0.29399(14) 0.2881(2) 0.4386(2) 0.0651(12) Uani 1 1 d . . . . .
H18A H 0.280919 0.250581 0.451819 0.078 Uiso 1 1 calc R . . . .
H18B H 0.278528 0.325785 0.443789 0.078 Uiso 1 1 calc R . . . .
C19 C 0.33360(14) 0.2942(2) 0.4827(2) 0.0665(12) Uani 1 1 d . . . . .
H19A H 0.330943 0.302027 0.527956 0.080 Uiso 1 1 calc R . . . .
H19B H 0.347871 0.254209 0.482158 0.080 Uiso 1 1 calc R . . . .
C20 C 0.21502(14) 0.3821(3) 0.1192(3) 0.0755(14) Uani 1 1 d . . . . .
H20A H 0.211022 0.336666 0.108982 0.091 Uiso 1 1 calc R . . . .
H20B H 0.191362 0.404994 0.098258 0.091 Uiso 1 1 calc R . . . .
C21 C 0.24754(13) 0.4055(2) 0.0928(2) 0.0692(13) Uani 1 1 d . . . . .
H21A H 0.249904 0.451805 0.099226 0.083 Uiso 1 1 calc R . . . .
H21B H 0.242462 0.397086 0.045349 0.083 Uiso 1 1 calc R . . . .
C22 C 0.21596(13) 0.4581(2) 0.2078(3) 0.0697(13) Uani 1 1 d . . . . .
H22A H 0.188178 0.465704 0.203986 0.084 Uiso 1 1 calc R . . . .
H22B H 0.224945 0.486390 0.176620 0.084 Uiso 1 1 calc R . . . .
C23 C 0.23725(13) 0.4732(2) 0.2760(2) 0.0659(12) Uani 1 1 d . . . . .
H23A H 0.234189 0.518599 0.284831 0.079 Uiso 1 1 calc R . . . .
H23B H 0.226064 0.448572 0.307401 0.079 Uiso 1 1 calc R . . . .
C24 C 0.41334(14) 0.2896(2) 0.4469(2) 0.0714(13) Uani 1 1 d . . . . .
H24A H 0.441510 0.287284 0.462941 0.086 Uiso 1 1 calc R . . . .
H24B H 0.402458 0.247432 0.452217 0.086 Uiso 1 1 calc R . . . .
C25 C 0.39659(15) 0.3382(2) 0.4872(2) 0.0732(14) Uani 1 1 d . . . . .
H25A H 0.401057 0.323908 0.533048 0.088 Uiso 1 1 calc R . . . .
H25B H 0.409779 0.379217 0.486230 0.088 Uiso 1 1 calc R . . . .
C26 C 0.34232(16) 0.4079(2) 0.4823(2) 0.0776(14) Uani 1 1 d . . . . .
H26A H 0.354683 0.415574 0.528512 0.093 Uiso 1 1 calc R . . . .
H26B H 0.314198 0.406693 0.478690 0.093 Uiso 1 1 calc R . . . .
C27 C 0.35202(16) 0.4607(2) 0.4415(2) 0.0747(14) Uani 1 1 d . . . . .
H27A H 0.341509 0.500651 0.454823 0.090 Uiso 1 1 calc R . . . .
H27B H 0.380277 0.465086 0.449377 0.090 Uiso 1 1 calc R . . . .
C28 C 0.35437(13) 0.4988(2) 0.3366(2) 0.0652(12) Uani 1 1 d . . . . .
H28A H 0.349519 0.541139 0.353056 0.078 Uiso 1 1 calc R . . . .
H28B H 0.382484 0.492039 0.345605 0.078 Uiso 1 1 calc R . . . .
C29 C 0.29466(13) 0.4607(2) 0.3559(2) 0.0627(12) Uani 1 1 d . . . . .
H29A H 0.282219 0.427973 0.377973 0.075 Uiso 1 1 calc R . . . .
H29B H 0.288932 0.502481 0.372767 0.075 Uiso 1 1 calc R . . . .
C30 C 0.29759(13) 0.5071(2) 0.2536(3) 0.0658(12) Uani 1 1 d . . . . .
H30A H 0.286940 0.506413 0.206077 0.079 Uiso 1 1 calc R . . . .
H30B H 0.292380 0.549144 0.270420 0.079 Uiso 1 1 calc R . . . .
C31 C 0.35537(13) 0.5484(2) 0.2345(3) 0.0701(13) Uani 1 1 d . . . . .
H31A H 0.353143 0.588272 0.258058 0.084 Uiso 1 1 calc R . . . .
H31B H 0.340292 0.553288 0.189316 0.084 Uiso 1 1 calc R . . . .
C32 C 0.39748(14) 0.5374(2) 0.2327(3) 0.0701(13) Uani 1 1 d . . . . .
H32A H 0.406463 0.571887 0.207852 0.084 Uiso 1 1 calc R . . . .
H32B H 0.413198 0.538351 0.277716 0.084 Uiso 1 1 calc R . . . .
C33 C 0.44282(13) 0.4542(2) 0.2233(2) 0.0675(13) Uani 1 1 d . . . . .
H33A H 0.460408 0.490235 0.222543 0.081 Uiso 1 1 calc R . . . .
H33B H 0.448176 0.421965 0.192258 0.081 Uiso 1 1 calc R . . . .
C34 C 0.45034(13) 0.4265(2) 0.2905(3) 0.0686(13) Uani 1 1 d . . . . .
H34A H 0.476853 0.409698 0.301470 0.082 Uiso 1 1 calc R . . . .
H34B H 0.448351 0.460278 0.322198 0.082 Uiso 1 1 calc R . . . .
C35 C 0.39082(14) 0.4788(2) 0.1314(3) 0.0715(13) Uani 1 1 d . . . . .
H35A H 0.411510 0.498511 0.113507 0.086 Uiso 1 1 calc R . . . .
H35B H 0.367762 0.505954 0.119482 0.086 Uiso 1 1 calc R . . . .
C36 C 0.38182(14) 0.4145(2) 0.1011(2) 0.0655(12) Uani 1 1 d . . . . .
H36A H 0.372494 0.419381 0.053428 0.079 Uiso 1 1 calc R . . . .
H36B H 0.405664 0.389035 0.108447 0.079 Uiso 1 1 calc R . . . .
P1 P 0.51311(16) 0.6243(2) 0.3465(3) 0.1004(17) Uani 0.343(3) 1 d . . P . .
F1 F 0.5107(4) 0.6418(7) 0.4160(6) 0.149(5) Uani 0.343(3) 1 d . . P . .
F2 F 0.5128(4) 0.6041(7) 0.2748(6) 0.153(5) Uani 0.343(3) 1 d . . P . .
F3 F 0.5541(5) 0.6026(8) 0.3705(7) 0.188(7) Uani 0.343(3) 1 d . . P . .
F4 F 0.5257(7) 0.6927(9) 0.3331(11) 0.244(10) Uani 0.343(3) 1 d . . P . .
F5 F 0.4740(5) 0.6409(14) 0.3269(12) 0.253(12) Uani 0.343(3) 1 d . . P . .
F6 F 0.4962(8) 0.5651(10) 0.3618(9) 0.243(11) Uani 0.343(3) 1 d . . P . .
P2 P 0.10654(8) 0.45430(13) 0.27050(18) 0.1097(10) Uani 0.657(3) 1 d . . P . .
F7 F 0.0968(5) 0.4065(5) 0.3137(7) 0.302(8) Uani 0.657(3) 1 d . . P . .
F8 F 0.1073(3) 0.5040(4) 0.3277(4) 0.181(3) Uani 0.657(3) 1 d . . P . .
F9 F 0.1486(2) 0.4507(5) 0.2941(5) 0.201(4) Uani 0.657(3) 1 d . . P . .
F10 F 0.1160(4) 0.5052(4) 0.2247(4) 0.205(4) Uani 0.657(3) 1 d . . P . .
F11 F 0.1079(3) 0.4099(4) 0.2131(5) 0.206(4) Uani 0.657(3) 1 d . . P . .
F12 F 0.0672(3) 0.4713(10) 0.2448(7) 0.330(9) Uani 0.657(3) 1 d . . P . .
F13 F 0.48712(11) 0.2251(2) 0.1480(2) 0.1446(16) Uani 1 1 d . . . . .
F14 F 0.47105(11) 0.3266(2) 0.1325(2) 0.1283(14) Uani 1 1 d . . . . .
F15 F 0.43098(10) 0.25250(19) 0.08129(18) 0.1153(12) Uani 1 1 d . . . . .
F16 F 0.48730(10) 0.26869(18) 0.05181(18) 0.1135(12) Uani 1 1 d . . . . .
B1 B 0.46857(19) 0.2688(4) 0.1019(4) 0.089(2) Uani 1 1 d . . . . .
F17 F 0.25748(12) 0.64599(18) 0.04883(19) 0.1219(14) Uani 1 1 d . . . . .
F18 F 0.29139(11) 0.55782(17) 0.08446(17) 0.1117(12) Uani 1 1 d . . . . .
F19 F 0.23745(14) 0.57877(19) 0.1150(2) 0.1441(17) Uani 1 1 d . . . . .
F20 F 0.28724(15) 0.6395(2) 0.1524(3) 0.161(2) Uani 1 1 d . . . . .
B2 B 0.2688(2) 0.6067(3) 0.0981(4) 0.088(2) Uani 1 1 d . . . . .
F21 F 0.17945(11) 0.11498(16) 0.05380(15) 0.1076(11) Uani 1 1 d . U . . .
F22 F 0.2197(6) 0.1297(6) 0.1531(4) 0.123(6) Uani 0.57(3) 1 d . U P A 1
F22B F 0.1928(7) 0.1496(7) 0.1520(6) 0.112(5) Uani 0.43(3) 1 d . U P A 2
F23 F 0.2410(3) 0.1123(5) 0.0651(10) 0.130(4) Uani 0.57(3) 1 d . U P A 1
F23B F 0.2418(4) 0.1135(7) 0.1124(14) 0.133(7) Uani 0.43(3) 1 d . U P A 2
F24 F 0.21389(10) 0.20556(14) 0.07535(15) 0.0991(10) Uani 1 1 d . U . . .
B3 B 0.2096(2) 0.1438(3) 0.0929(3) 0.0854(15) Uani 1 1 d . U . . .
O1S O 0.21768(19) 0.3992(2) 0.4016(3) 0.141(2) Uani 1 1 d . . . . .
C1S C 0.1682(3) 0.3762(4) 0.4553(4) 0.161(4) Uani 1 1 d . . . . .
H1SA H 0.170572 0.333632 0.438412 0.241 Uiso 1 1 calc GR . . . .
H1SB H 0.141954 0.391740 0.439059 0.241 Uiso 1 1 calc GR . . . .
H1SC H 0.173709 0.375031 0.503055 0.241 Uiso 1 1 calc GR . . . .
C2S C 0.1951(2) 0.4181(3) 0.4339(3) 0.0990(19) Uani 1 1 d . . . . .
C3S C 0.1952(2) 0.4841(3) 0.4524(4) 0.134(3) Uani 1 1 d . . . . .
H3SA H 0.218371 0.504601 0.444349 0.201 Uiso 1 1 calc GR . . . .
H3SB H 0.194878 0.487288 0.498822 0.201 Uiso 1 1 calc GR . . . .
H3SC H 0.172434 0.505075 0.426644 0.201 Uiso 1 1 calc GR . . . .


_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 O1 1.942(3) . ?
Cu1 N1 2.093(3) . ?
Cu1 N2 2.254(3) . ?
Cu1 N3 2.243(4) . ?
Cu1 N4 2.214(4) . ?
Cu2 O1 1.945(3) . ?
Cu2 N5 2.256(4) . ?
Cu2 N7 2.104(4) . ?
Cu2 N8 2.239(4) . ?
Cu2 N9 2.212(4) . ?
Cu3 O1 1.958(3) . ?
Cu3 N6 2.284(4) . ?
Cu3 N10 2.216(4) . ?
Cu3 N12 2.105(4) . ?
Cu3 N13 2.243(4) . ?
Cu3B O1 1.920(3) . ?
Cu3B N11 2.269(4) . ?
Cu3B N14 2.256(4) . ?
Cu3B N15 2.190(4) . ?
Cu3B N16 2.300(4) . ?
N1 C1 1.499(6) . ?
N1 C3 1.490(6) . ?
N1 C5 1.491(6) . ?
N2 C2 1.496(5) . ?
N2 C7 1.467(6) . ?
N2 C8 1.479(5) . ?
N3 C4 1.493(6) . ?
N3 C12 1.476(5) . ?
N3 C13 1.470(6) . ?
N4 C6 1.489(5) . ?
N4 C15 1.483(6) . ?
N4 C16 1.476(5) . ?
N5 C7 1.477(5) . ?
N5 C9 1.464(6) . ?
N5 C10 1.504(5) . ?
N6 C8 1.473(5) . ?
N6 C9 1.469(6) . ?
N6 C18 1.481(5) . ?
N7 C11 1.486(6) . ?
N7 C20 1.491(6) . ?
N7 C22 1.486(6) . ?
N8 C23 1.495(5) . ?
N8 C29 1.468(6) . ?
N8 C30 1.469(6) . ?
N9 C12 1.472(6) . ?
N9 C14 1.474(6) . ?
N9 C21 1.484(6) . ?
N10 C27 1.485(6) . ?
N10 C28 1.471(6) . ?
N10 C29 1.476(6) . ?
N11 C28 1.458(6) . ?
N11 C30 1.462(6) . ?
N11 C31 1.481(6) . ?
N12 C19 1.472(6) . ?
N12 C25 1.464(6) . ?
N12 C26 1.481(6) . ?
N13 C15 1.460(6) . ?
N13 C17 1.474(6) . ?
N13 C24 1.496(6) . ?
N14 C16 1.469(6) . ?
N14 C17 1.468(6) . ?
N14 C34 1.491(6) . ?
N15 C32 1.480(6) . ?
N15 C33 1.475(6) . ?
N15 C35 1.458(6) . ?
N16 C13 1.460(6) . ?
N16 C14 1.467(5) . ?
N16 C36 1.481(6) . ?
C1 C2 1.487(7) . ?
C3 C4 1.509(7) . ?
C5 C6 1.525(6) . ?
C10 C11 1.510(6) . ?
C18 C19 1.520(6) . ?
C20 C21 1.476(7) . ?
C22 C23 1.504(7) . ?
C24 C25 1.533(7) . ?
C26 C27 1.494(7) . ?
C31 C32 1.528(6) . ?
C33 C34 1.501(6) . ?
C35 C36 1.510(7) . ?
P1 F1 1.527(13) . ?
P1 F2 1.562(14) . ?
P1 F3 1.512(16) . ?
P1 F4 1.558(19) . ?
P1 F5 1.412(19) . ?
P1 F6 1.457(15) . ?
F2 F2 1.23(2) 2_655 ?
P2 F7 1.451(9) . ?
P2 F8 1.593(9) . ?
P2 F9 1.478(8) . ?
P2 F10 1.530(8) . ?
P2 F11 1.539(9) . ?
P2 F12 1.437(11) . ?
F13 B1 1.400(9) . ?
F14 B1 1.375(8) . ?
F15 B1 1.362(7) . ?
F16 B1 1.363(7) . ?
F17 B2 1.322(7) . ?
F18 B2 1.379(7) . ?
F19 B2 1.379(8) . ?
F20 B2 1.375(9) . ?
F21 B3 1.350(7) . ?
F22 B3 1.275(10) . ?
F22B B3 1.496(14) . ?
F23 B3 1.525(13) . ?
F23B B3 1.303(13) . ?
F24 B3 1.375(7) . ?
O1S C2S 1.227(7) . ?
C1S C2S 1.448(9) . ?
C2S C3S 1.451(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
O1 Cu1 N1 177.20(14) . . ?
O1 Cu1 N2 94.67(12) . . ?
O1 Cu1 N3 98.48(13) . . ?
O1 Cu1 N4 97.62(13) . . ?
N1 Cu1 N2 82.55(13) . . ?
N1 Cu1 N3 82.62(14) . . ?
N1 Cu1 N4 83.99(14) . . ?
N3 Cu1 N2 117.98(14) . . ?
N4 Cu1 N2 117.46(13) . . ?
N4 Cu1 N3 120.24(14) . . ?
O1 Cu2 N5 94.89(13) . . ?
O1 Cu2 N7 177.60(14) . . ?
O1 Cu2 N8 98.40(13) . . ?
O1 Cu2 N9 97.44(13) . . ?
N7 Cu2 N5 82.72(14) . . ?
N7 Cu2 N8 83.00(14) . . ?
N7 Cu2 N9 83.51(14) . . ?
N8 Cu2 N5 118.47(13) . . ?
N9 Cu2 N5 117.67(13) . . ?
N9 Cu2 N8 119.56(14) . . ?
O1 Cu3 N6 94.52(13) . . ?
O1 Cu3 N10 98.02(13) . . ?
O1 Cu3 N12 176.70(14) . . ?
O1 Cu3 N13 97.98(13) . . ?
N10 Cu3 N6 117.75(13) . . ?
N10 Cu3 N13 120.18(14) . . ?
N12 Cu3 N6 82.25(13) . . ?
N12 Cu3 N10 84.14(14) . . ?
N12 Cu3 N13 83.01(14) . . ?
N13 Cu3 N6 117.85(13) . . ?
O1 Cu3B N11 99.53(13) . . ?
O1 Cu3B N14 99.18(13) . . ?
O1 Cu3B N15 177.95(15) . . ?
O1 Cu3B N16 96.70(14) . . ?
N11 Cu3B N16 117.97(14) . . ?
N14 Cu3B N11 118.67(14) . . ?
N14 Cu3B N16 116.95(14) . . ?
N15 Cu3B N11 81.68(13) . . ?
N15 Cu3B N14 81.61(13) . . ?
N15 Cu3B N16 81.26(14) . . ?
Cu1 O1 Cu2 111.63(15) . . ?
Cu1 O1 Cu3 111.61(15) . . ?
Cu2 O1 Cu3 110.99(15) . . ?
Cu3B O1 Cu1 108.37(15) . . ?
Cu3B O1 Cu2 108.06(15) . . ?
Cu3B O1 Cu3 105.91(15) . . ?
C1 N1 Cu1 109.1(3) . . ?
C3 N1 Cu1 109.1(3) . . ?
C3 N1 C1 110.1(4) . . ?
C3 N1 C5 110.5(4) . . ?
C5 N1 Cu1 108.1(3) . . ?
C5 N1 C1 109.9(4) . . ?
C2 N2 Cu1 103.8(3) . . ?
C7 N2 Cu1 105.1(3) . . ?
C7 N2 C2 108.7(3) . . ?
C7 N2 C8 109.6(3) . . ?
C8 N2 Cu1 123.4(3) . . ?
C8 N2 C2 105.5(3) . . ?
C4 N3 Cu1 104.7(3) . . ?
C12 N3 Cu1 122.2(3) . . ?
C12 N3 C4 106.4(3) . . ?
C13 N3 Cu1 105.7(3) . . ?
C13 N3 C4 109.2(3) . . ?
C13 N3 C12 108.1(4) . . ?
C6 N4 Cu1 103.5(3) . . ?
C15 N4 Cu1 107.4(2) . . ?
C15 N4 C6 109.6(3) . . ?
C16 N4 Cu1 121.3(3) . . ?
C16 N4 C6 105.2(3) . . ?
C16 N4 C15 109.4(3) . . ?
C7 N5 Cu2 122.6(3) . . ?
C7 N5 C10 105.6(3) . . ?
C9 N5 Cu2 106.7(2) . . ?
C9 N5 C7 108.2(3) . . ?
C9 N5 C10 108.8(3) . . ?
C10 N5 Cu2 104.2(3) . . ?
C8 N6 Cu3 104.3(3) . . ?
C8 N6 C18 109.4(3) . . ?
C9 N6 Cu3 123.9(3) . . ?
C9 N6 C8 108.7(3) . . ?
C9 N6 C18 106.3(3) . . ?
C18 N6 Cu3 103.7(3) . . ?
C11 N7 Cu2 108.8(3) . . ?
C11 N7 C20 110.9(4) . . ?
C11 N7 C22 111.0(4) . . ?
C20 N7 Cu2 106.7(3) . . ?
C22 N7 Cu2 108.2(3) . . ?
C22 N7 C20 111.1(4) . . ?
C23 N8 Cu2 104.2(3) . . ?
C29 N8 Cu2 121.8(3) . . ?
C29 N8 C23 106.1(3) . . ?
C29 N8 C30 108.7(3) . . ?
C30 N8 Cu2 106.7(3) . . ?
C30 N8 C23 108.8(3) . . ?
C12 N9 Cu2 107.3(3) . . ?
C12 N9 C14 108.8(3) . . ?
C12 N9 C21 108.6(3) . . ?
C14 N9 Cu2 121.2(3) . . ?
C14 N9 C21 106.6(3) . . ?
C21 N9 Cu2 103.7(3) . . ?
C27 N10 Cu3 103.0(3) . . ?
C28 N10 Cu3 123.0(3) . . ?
C28 N10 C27 106.3(3) . . ?
C28 N10 C29 108.6(4) . . ?
C29 N10 Cu3 106.1(2) . . ?
C29 N10 C27 109.3(4) . . ?
C28 N11 Cu3B 102.9(3) . . ?
C28 N11 C30 109.0(4) . . ?
C28 N11 C31 109.3(3) . . ?
C30 N11 Cu3B 123.6(3) . . ?
C30 N11 C31 106.2(3) . . ?
C31 N11 Cu3B 105.4(3) . . ?
C19 N12 Cu3 109.4(3) . . ?
C19 N12 C26 110.5(4) . . ?
C25 N12 Cu3 108.7(3) . . ?
C25 N12 C19 110.7(4) . . ?
C25 N12 C26 110.5(4) . . ?
C26 N12 Cu3 107.0(3) . . ?
C15 N13 Cu3 123.1(3) . . ?
C15 N13 C17 109.3(3) . . ?
C15 N13 C24 105.3(3) . . ?
C17 N13 Cu3 105.5(3) . . ?
C17 N13 C24 108.7(3) . . ?
C24 N13 Cu3 104.2(3) . . ?
C16 N14 Cu3B 102.3(3) . . ?
C16 N14 C34 109.1(3) . . ?
C17 N14 Cu3B 123.6(3) . . ?
C17 N14 C16 110.2(3) . . ?
C17 N14 C34 106.1(3) . . ?
C34 N14 Cu3B 104.9(3) . . ?
C32 N15 Cu3B 107.6(3) . . ?
C33 N15 Cu3B 107.6(3) . . ?
C33 N15 C32 110.6(4) . . ?
C35 N15 Cu3B 107.4(3) . . ?
C35 N15 C32 111.7(4) . . ?
C35 N15 C33 111.7(4) . . ?
C13 N16 Cu3B 125.6(3) . . ?
C13 N16 C14 109.2(4) . . ?
C13 N16 C36 106.4(3) . . ?
C14 N16 Cu3B 101.7(3) . . ?
C14 N16 C36 109.0(3) . . ?
C36 N16 Cu3B 104.2(3) . . ?
C2 C1 N1 110.2(4) . . ?
C1 C2 N2 112.1(4) . . ?
N1 C3 C4 110.4(4) . . ?
N3 C4 C3 111.1(4) . . ?
N1 C5 C6 109.6(4) . . ?
N4 C6 C5 111.3(4) . . ?
N2 C7 N5 110.5(3) . . ?
N6 C8 N2 110.3(3) . . ?
N5 C9 N6 110.9(3) . . ?
N5 C10 C11 111.0(3) . . ?
N7 C11 C10 111.1(4) . . ?
N9 C12 N3 110.9(3) . . ?
N16 C13 N3 109.8(3) . . ?
N16 C14 N9 111.4(3) . . ?
N13 C15 N4 110.0(3) . . ?
N14 C16 N4 110.9(3) . . ?
N14 C17 N13 109.1(4) . . ?
N6 C18 C19 111.9(4) . . ?
N12 C19 C18 111.2(4) . . ?
C21 C20 N7 111.2(4) . . ?
C20 C21 N9 111.5(4) . . ?
N7 C22 C23 110.8(4) . . ?
N8 C23 C22 111.4(4) . . ?
N13 C24 C25 110.9(4) . . ?
N12 C25 C24 110.8(4) . . ?
N12 C26 C27 111.2(4) . . ?
N10 C27 C26 112.5(4) . . ?
N11 C28 N10 111.0(3) . . ?
N8 C29 N10 110.8(4) . . ?
N11 C30 N8 109.9(4) . . ?
N11 C31 C32 112.5(4) . . ?
N15 C32 C31 111.2(4) . . ?
N15 C33 C34 111.7(4) . . ?
N14 C34 C33 112.5(4) . . ?
N15 C35 C36 112.5(4) . . ?
N16 C36 C35 112.6(4) . . ?
F1 P1 F2 176.0(9) . . ?
F1 P1 F4 91.5(10) . . ?
F3 P1 F1 90.1(8) . . ?
F3 P1 F2 92.6(8) . . ?
F3 P1 F4 92.8(12) . . ?
F4 P1 F2 91.4(10) . . ?
F5 P1 F1 87.9(11) . . ?
F5 P1 F2 89.2(11) . . ?
F5 P1 F3 175.5(15) . . ?
F5 P1 F4 91.3(15) . . ?
F5 P1 F6 81.2(14) . . ?
F6 P1 F1 83.4(10) . . ?
F6 P1 F2 93.4(11) . . ?
F6 P1 F3 94.6(14) . . ?
F6 P1 F4 171.0(15) . . ?
F2 F2 P1 132.0(18) 2_655 . ?
F7 P2 F8 87.4(7) . . ?
F7 P2 F9 96.8(8) . . ?
F7 P2 F10 178.8(9) . . ?
F7 P2 F11 96.7(7) . . ?
F9 P2 F8 85.9(5) . . ?
F9 P2 F10 84.4(6) . . ?
F9 P2 F11 91.8(5) . . ?
F10 P2 F8 92.3(4) . . ?
F10 P2 F11 83.6(6) . . ?
F11 P2 F8 175.5(6) . . ?
F12 P2 F7 93.6(9) . . ?
F12 P2 F8 88.6(8) . . ?
F12 P2 F9 168.0(9) . . ?
F12 P2 F10 85.2(8) . . ?
F12 P2 F11 92.9(8) . . ?
F14 B1 F13 106.9(6) . . ?
F15 B1 F13 109.8(6) . . ?
F15 B1 F14 109.5(6) . . ?
F15 B1 F16 111.5(6) . . ?
F16 B1 F13 107.2(6) . . ?
F16 B1 F14 111.7(6) . . ?
F17 B2 F18 113.7(5) . . ?
F17 B2 F19 110.1(6) . . ?
F17 B2 F20 110.1(6) . . ?
F19 B2 F18 105.9(6) . . ?
F20 B2 F18 110.8(6) . . ?
F20 B2 F19 105.8(6) . . ?
F21 B3 F22B 97.6(9) . . ?
F21 B3 F23 97.1(7) . . ?
F21 B3 F24 112.8(5) . . ?
F22 B3 F21 121.0(8) . . ?
F22 B3 F23 101.8(9) . . ?
F22 B3 F24 117.8(6) . . ?
F23B B3 F21 120.1(11) . . ?
F23B B3 F22B 105.2(9) . . ?
F23B B3 F24 114.3(8) . . ?
F24 B3 F22B 103.5(8) . . ?
F24 B3 F23 100.3(7) . . ?
O1S C2S C1S 122.2(7) . . ?
O1S C2S C3S 119.9(6) . . ?
C1S C2S C3S 118.0(7) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.018 -0.009 2483 600 ' '
2 0.500 0.020 0.045 2483 600 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Cu-I-I-II
_database_code_depnum_ccdc_archive 'CCDC 1984894'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H73 Cu3 N16 O, 3(F6 P), 3(C3 H6 O)'
_chemical_formula_sum            'C45 H91 Cu3 F18 N16 O4 P3'
_chemical_formula_weight         1545.70
_chemical_absolute_configuration .
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   22.6031(11)
_cell_length_b                   17.2489(8)
_cell_length_c                   17.6361(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.981(2)
_cell_angle_gamma                90
_cell_volume                     6750.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.453
_cell_measurement_theta_min      2.940
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.0916
_exptl_absorpt_correction_T_min  0.0572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1342 before and 0.0799 after correction. The Ratio of minimum to maximum transmission is 0.6245. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            Blue
_exptl_crystal_colour_primary    Blue
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            82474
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         2.932
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.967
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                10445
_reflns_number_total             12117
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.397(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         12117
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+27.8400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1325
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.603(18)
 0.397(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Restrained distances
 O1-H1B = O1-H1A
 0.95 with sigma of 0.02
 H1A-H1B
 1.5 with sigma of 0.02
 Cu3-H1A
 0.95 with sigma of 0.02
 Cu3B-H1B
 0.95 with sigma of 0.02
4. Rigid body (RIGU) restrains
 P2, F7, F8, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P3, P3B, F13, F14, F14B, F15, F15B, F16, F16B, F17, F18, F18B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 1*[Sof(Cu3B)]+1*[Sof(Cu1)]+1*[Sof(Cu2)]+1*[Sof(Cu3)]=3 with esd of 0.01
 Fixed Sof: H1A(0.5) H1B(0.5) P3(0.5) P3B(0.5) F14(0.5) F14B(0.5) F15(0.5)
 F15B(0.5) F16(0.5) F16B(0.5) F18(0.5) F18B(0.5)
 Fixed X: H1A(0.358561) H1B(0.35879)
 Fixed Y: H1A(0.743469) H1B(0.72146)
 Fixed Z: H1A(0.474919) H1B(0.39248)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B)
6.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C3S(H3SA,H3SB,H3SC), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,
 H6SC), C7S(H7SA,H7SB,H7SC), C9S(H9SA,H9SB,H9SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.46240(4) 0.70807(5) 0.46693(5) 0.0366(4) Uani 0.977(5) 1 d . . P . .
Cu2 Cu 0.37575(5) 0.85533(6) 0.40643(6) 0.0413(4) Uani 0.942(5) 1 d . . P . .
Cu3 Cu 0.33559(8) 0.74169(10) 0.51489(10) 0.0430(7) Uani 0.583(5) 1 d D . P . .
Cu3B Cu 0.33376(9) 0.69677(12) 0.35173(11) 0.0412(8) Uani 0.495(4) 1 d D . P .
.
O1 O 0.3829(3) 0.7451(3) 0.4364(4) 0.0479(14) Uani 1 1 d D . . . .
H1A H 0.358561 0.743469 0.474919 0.072 Uiso 0.5 1 d DR . P . .
H1B H 0.358790 0.721460 0.392480 0.072 Uiso 0.5 1 d DR . P . .
N1 N 0.5499(3) 0.6701(3) 0.5005(4) 0.0355(14) Uani 1 1 d . . . . .
N2 N 0.4398(3) 0.5838(4) 0.4808(4) 0.0362(14) Uani 1 1 d . . . . .
N3 N 0.4979(3) 0.7481(4) 0.3589(3) 0.0344(14) Uani 1 1 d . . . . .
N4 N 0.4862(3) 0.7841(4) 0.5747(3) 0.0346(13) Uani 1 1 d . . . . .
N5 N 0.4442(3) 0.9035(4) 0.5194(4) 0.0393(15) Uani 1 1 d . . . . .
N6 N 0.3912(3) 0.8324(4) 0.6017(4) 0.0377(14) Uani 1 1 d . . . . .
N7 N 0.3818(3) 0.9745(4) 0.3760(4) 0.0457(16) Uani 1 1 d . . . . .
N8 N 0.2753(3) 0.8812(4) 0.3896(4) 0.0470(16) Uani 1 1 d . . . . .
N9 N 0.4216(3) 0.8385(4) 0.2972(4) 0.0426(16) Uani 1 1 d . . . . .
N10 N 0.2392(3) 0.7727(4) 0.4530(4) 0.0434(16) Uani 1 1 d . . . . .
N11 N 0.2471(3) 0.7641(4) 0.3189(4) 0.0402(15) Uani 1 1 d . . . . .
N12 N 0.2910(3) 0.7267(4) 0.6138(4) 0.0435(16) Uani 1 1 d . . . . .
N13 N 0.3591(3) 0.6066(4) 0.5492(3) 0.0367(14) Uani 1 1 d . . . . .
N14 N 0.3353(3) 0.5744(4) 0.4153(3) 0.0353(14) Uani 1 1 d . . . . .
N15 N 0.2933(3) 0.6251(4) 0.2529(4) 0.0414(15) Uani 1 1 d . . . . .
N16 N 0.4116(3) 0.7017(4) 0.2691(3) 0.0385(14) Uani 1 1 d . . . . .
C1 C 0.5490(4) 0.5902(5) 0.5317(5) 0.0416(18) Uani 1 1 d . . . . .
H1C H 0.543812 0.592464 0.586120 0.050 Uiso 1 1 calc R . . . .
H1D H 0.587896 0.564340 0.530326 0.050 Uiso 1 1 calc R . . . .
C2 C 0.4983(3) 0.5443(4) 0.4847(5) 0.0382(17) Uani 1 1 d . . . . .
H2A H 0.506077 0.537053 0.431786 0.046 Uiso 1 1 calc R . . . .
H2B H 0.496642 0.492362 0.508209 0.046 Uiso 1 1 calc R . . . .
C3 C 0.5806(3) 0.6696(5) 0.4319(4) 0.0376(17) Uani 1 1 d . . . . .
H3A H 0.624870 0.667818 0.449939 0.045 Uiso 1 1 calc R . . . .
H3B H 0.568476 0.622748 0.400356 0.045 Uiso 1 1 calc R . . . .
C4 C 0.5641(3) 0.7407(5) 0.3834(5) 0.0397(17) Uani 1 1 d . . . . .
H4A H 0.580116 0.787193 0.413406 0.048 Uiso 1 1 calc R . . . .
H4B H 0.582913 0.737981 0.337145 0.048 Uiso 1 1 calc R . . . .
C5 C 0.5831(4) 0.7232(5) 0.5618(5) 0.0419(19) Uani 1 1 d . . . . .
H5A H 0.619201 0.696424 0.590775 0.050 Uiso 1 1 calc R . . . .
H5B H 0.596769 0.769894 0.537315 0.050 Uiso 1 1 calc R . . . .
C6 C 0.5433(3) 0.7469(5) 0.6162(5) 0.0412(18) Uani 1 1 d . . . . .
H6A H 0.565161 0.783729 0.654584 0.049 Uiso 1 1 calc R . . . .
H6B H 0.533073 0.700622 0.644417 0.049 Uiso 1 1 calc R . . . .
C7 C 0.4997(3) 0.8621(4) 0.5510(5) 0.0390(18) Uani 1 1 d . . . . .
H7A H 0.525442 0.858989 0.511498 0.047 Uiso 1 1 calc R . . . .
H7B H 0.522250 0.890784 0.596034 0.047 Uiso 1 1 calc R . . . .
C8 C 0.4459(3) 0.7897(5) 0.6320(4) 0.0381(17) Uani 1 1 d . . . . .
H8A H 0.435195 0.736841 0.646616 0.046 Uiso 1 1 calc R . . . .
H8B H 0.467659 0.815835 0.679118 0.046 Uiso 1 1 calc R . . . .
C9 C 0.4071(3) 0.9090(5) 0.5787(5) 0.0418(18) Uani 1 1 d . . . . .
H9A H 0.429588 0.937051 0.624162 0.050 Uiso 1 1 calc R . . . .
H9B H 0.369971 0.938680 0.558290 0.050 Uiso 1 1 calc R . . . .
C10 C 0.4598(4) 0.9827(5) 0.4954(6) 0.048(2) Uani 1 1 d . . . . .
H10A H 0.493683 0.979249 0.467315 0.058 Uiso 1 1 calc R . . . .
H10B H 0.472862 1.015257 0.541786 0.058 Uiso 1 1 calc R . . . .
C11 C 0.4067(4) 1.0199(5) 0.4444(6) 0.052(2) Uani 1 1 d . . . . .
H11A H 0.374760 1.028389 0.474808 0.062 Uiso 1 1 calc R . . . .
H11B H 0.419086 1.071231 0.427774 0.062 Uiso 1 1 calc R . . . .
C12 C 0.3196(4) 0.9993(5) 0.3425(6) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.309295 0.982086 0.288029 0.065 Uiso 1 1 calc R . . . .
H12B H 0.317348 1.056597 0.343198 0.065 Uiso 1 1 calc R . . . .
C13 C 0.2749(4) 0.9665(5) 0.3862(6) 0.054(2) Uani 1 1 d . . . . .
H13A H 0.283553 0.987191 0.439552 0.064 Uiso 1 1 calc R . . . .
H13B H 0.234067 0.984179 0.361640 0.064 Uiso 1 1 calc R . . . .
C14 C 0.4215(4) 0.9802(5) 0.3179(5) 0.050(2) Uani 1 1 d . . . . .
H14A H 0.464067 0.980726 0.345159 0.059 Uiso 1 1 calc R . . . .
H14B H 0.413442 1.029928 0.289795 0.059 Uiso 1 1 calc R . . . .
C15 C 0.4127(4) 0.9142(5) 0.2599(5) 0.050(2) Uani 1 1 d . . . . .
H15A H 0.371486 0.916959 0.228576 0.060 Uiso 1 1 calc R . . . .
H15B H 0.441589 0.920234 0.224540 0.060 Uiso 1 1 calc R . . . .
C16 C 0.2415(4) 0.8563(5) 0.4483(5) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.260909 0.877607 0.499099 0.059 Uiso 1 1 calc R . . . .
H16B H 0.200009 0.877158 0.435457 0.059 Uiso 1 1 calc R . . . .
C17 C 0.2466(4) 0.8499(5) 0.3142(5) 0.0429(19) Uani 1 1 d . . . . .
H17A H 0.268831 0.867215 0.273984 0.051 Uiso 1 1 calc R . . . .
H17B H 0.204605 0.868988 0.300185 0.051 Uiso 1 1 calc R . . . .
C18 C 0.2131(4) 0.7414(5) 0.3771(5) 0.046(2) Uani 1 1 d . . . . .
H18A H 0.212031 0.684143 0.380069 0.056 Uiso 1 1 calc R . . . .
H18B H 0.171076 0.760084 0.361746 0.056 Uiso 1 1 calc R . . . .
C19 C 0.2026(4) 0.7492(6) 0.5080(5) 0.049(2) Uani 1 1 d . . . . .
H19A H 0.194078 0.692995 0.501695 0.059 Uiso 1 1 calc R . . . .
H19B H 0.163604 0.776951 0.496226 0.059 Uiso 1 1 calc R . . . .
C20 C 0.2320(4) 0.7649(5) 0.5923(5) 0.0451(19) Uani 1 1 d . . . . .
H20A H 0.237117 0.821525 0.600140 0.054 Uiso 1 1 calc R . . . .
H20B H 0.205016 0.746091 0.626436 0.054 Uiso 1 1 calc R . . . .
C21 C 0.2199(4) 0.7336(5) 0.2426(5) 0.047(2) Uani 1 1 d . . . . .
H21A H 0.237548 0.760984 0.202850 0.057 Uiso 1 1 calc R . . . .
H21B H 0.176127 0.744719 0.232566 0.057 Uiso 1 1 calc R . . . .
C22 C 0.2292(4) 0.6471(5) 0.2350(5) 0.047(2) Uani 1 1 d . . . . .
H22A H 0.207423 0.619294 0.270442 0.056 Uiso 1 1 calc R . . . .
H22B H 0.211761 0.630787 0.181629 0.056 Uiso 1 1 calc R . . . .
C23 C 0.3270(4) 0.7652(6) 0.6820(5) 0.049(2) Uani 1 1 d . . . . .
H23A H 0.359734 0.729869 0.706359 0.059 Uiso 1 1 calc R . . . .
H23B H 0.301073 0.775594 0.720160 0.059 Uiso 1 1 calc R . . . .
C24 C 0.3546(4) 0.8413(5) 0.6611(5) 0.047(2) Uani 1 1 d . . . . .
H24A H 0.321718 0.878679 0.642691 0.057 Uiso 1 1 calc R . . . .
H24B H 0.379936 0.863293 0.708204 0.057 Uiso 1 1 calc R . . . .
C25 C 0.2845(4) 0.6439(5) 0.6296(5) 0.0432(18) Uani 1 1 d . . . . .
H25A H 0.250234 0.622435 0.592050 0.052 Uiso 1 1 calc R . . . .
H25B H 0.275412 0.637596 0.681987 0.052 Uiso 1 1 calc R . . . .
C26 C 0.3405(4) 0.5996(5) 0.6243(4) 0.0428(18) Uani 1 1 d . . . . .
H26A H 0.373734 0.618176 0.665163 0.051 Uiso 1 1 calc R . . . .
H26B H 0.333800 0.544102 0.634393 0.051 Uiso 1 1 calc R . . . .
C27 C 0.4190(3) 0.5748(5) 0.5542(5) 0.0381(17) Uani 1 1 d . . . . .
H27A H 0.418734 0.519148 0.567735 0.046 Uiso 1 1 calc R . . . .
H27B H 0.447309 0.601710 0.595685 0.046 Uiso 1 1 calc R . . . .
C28 C 0.3169(3) 0.5659(5) 0.4903(4) 0.0375(17) Uani 1 1 d . . . . .
H28A H 0.275867 0.587372 0.487274 0.045 Uiso 1 1 calc R . . . .
H28B H 0.315905 0.510251 0.503800 0.045 Uiso 1 1 calc R . . . .
C29 C 0.3956(4) 0.5447(5) 0.4187(4) 0.0384(18) Uani 1 1 d . . . . .
H29A H 0.407705 0.553003 0.368219 0.046 Uiso 1 1 calc R . . . .
H29B H 0.395897 0.488187 0.428663 0.046 Uiso 1 1 calc R . . . .
C30 C 0.2930(3) 0.5290(5) 0.3576(4) 0.0400(18) Uani 1 1 d . . . . .
H30A H 0.251208 0.542097 0.362443 0.048 Uiso 1 1 calc R . . . .
H30B H 0.299195 0.473157 0.369581 0.048 Uiso 1 1 calc R . . . .
C31 C 0.2998(4) 0.5426(5) 0.2757(4) 0.0417(18) Uani 1 1 d . . . . .
H31A H 0.339929 0.524024 0.269168 0.050 Uiso 1 1 calc R . . . .
H31B H 0.269005 0.511820 0.240829 0.050 Uiso 1 1 calc R . . . .
C32 C 0.3221(4) 0.6409(5) 0.1860(4) 0.0424(19) Uani 1 1 d . . . . .
H32A H 0.307189 0.691095 0.162603 0.051 Uiso 1 1 calc R . . . .
H32B H 0.310391 0.599975 0.146667 0.051 Uiso 1 1 calc R . . . .
C33 C 0.3898(4) 0.6437(5) 0.2084(5) 0.0437(19) Uani 1 1 d . . . . .
H33A H 0.404845 0.591887 0.227060 0.052 Uiso 1 1 calc R . . . .
H33B H 0.406816 0.656011 0.162081 0.052 Uiso 1 1 calc R . . . .
C34 C 0.4001(4) 0.7810(5) 0.2386(5) 0.0436(19) Uani 1 1 d . . . . .
H34A H 0.420529 0.788452 0.194211 0.052 Uiso 1 1 calc R . . . .
H34B H 0.356252 0.788085 0.219866 0.052 Uiso 1 1 calc R . . . .
C35 C 0.4754(3) 0.6921(5) 0.2964(4) 0.0392(17) Uani 1 1 d . . . . .
H35A H 0.496951 0.700214 0.253089 0.047 Uiso 1 1 calc R . . . .
H35B H 0.483740 0.638620 0.315836 0.047 Uiso 1 1 calc R . . . .
C36 C 0.4857(3) 0.8269(5) 0.3274(5) 0.0430(19) Uani 1 1 d . . . . .
H36A H 0.499682 0.865407 0.368600 0.052 Uiso 1 1 calc R . . . .
H36B H 0.508624 0.835448 0.285561 0.052 Uiso 1 1 calc R . . . .
P1 P 0.15501(11) 0.46377(15) 0.49811(15) 0.0528(6) Uani 1 1 d . . . . .
F1 F 0.1122(3) 0.4832(7) 0.5542(5) 0.136(4) Uani 1 1 d . . . . .
F2 F 0.0982(3) 0.4444(4) 0.4323(4) 0.0787(18) Uani 1 1 d . . . . .
F3 F 0.1548(4) 0.3757(5) 0.5244(5) 0.117(3) Uani 1 1 d . . . . .
F4 F 0.1981(3) 0.4409(4) 0.4418(4) 0.088(2) Uani 1 1 d . . . . .
F5 F 0.2118(3) 0.4812(4) 0.5640(4) 0.0771(18) Uani 1 1 d . . . . .
F6 F 0.1571(3) 0.5506(4) 0.4696(5) 0.107(3) Uani 1 1 d . . . . .
P2 P 0.52807(13) 0.43191(19) 0.28547(17) 0.0727(8) Uani 1 1 d . U . . .
F7 F 0.4703(4) 0.4734(5) 0.2976(6) 0.119(3) Uani 1 1 d . U . . .
F8 F 0.5354(7) 0.3996(6) 0.3654(6) 0.194(5) Uani 1 1 d . U . . .
F9 F 0.5635(4) 0.5081(5) 0.3182(5) 0.116(3) Uani 1 1 d . U . . .
F10 F 0.5181(5) 0.4698(7) 0.2017(5) 0.149(3) Uani 1 1 d . U . . .
F11 F 0.4887(3) 0.3615(4) 0.2473(4) 0.094(2) Uani 1 1 d . U . . .
F12 F 0.5851(4) 0.3992(8) 0.2610(10) 0.211(6) Uani 1 1 d . U . . .
P3 P 0.7462(5) 0.5929(6) 0.5700(6) 0.054(2) Uani 0.5 1 d . U P A 1
P3B P 0.7456(5) 0.5700(6) 0.5899(6) 0.056(2) Uani 0.5 1 d . U P A 2
F13 F 0.6957(3) 0.5839(4) 0.6315(4) 0.0822(17) Uani 1 1 d . U . . .
F14 F 0.6981(5) 0.5535(8) 0.5076(7) 0.066(3) Uani 0.5 1 d . U P A 1
F14B F 0.7112(7) 0.4965(10) 0.5497(10) 0.099(4) Uani 0.5 1 d . U P A 2
F15 F 0.7172(5) 0.6768(7) 0.5492(8) 0.070(3) Uani 0.5 1 d . U P A 1
F15B F 0.7154(7) 0.6194(13) 0.5192(9) 0.108(5) Uani 0.5 1 d . U P A 2
F16 F 0.7870(6) 0.6041(8) 0.5091(10) 0.082(3) Uani 0.5 1 d . U P A 1
F16B F 0.8019(6) 0.5512(11) 0.5532(10) 0.087(4) Uani 0.5 1 d . U P A 2
F17 F 0.7863(4) 0.6375(5) 0.6343(5) 0.106(2) Uani 1 1 d . U . . .
F18 F 0.7772(8) 0.5098(9) 0.5915(10) 0.092(4) Uani 0.5 1 d . U P A 1
F18B F 0.7732(7) 0.5158(10) 0.6604(9) 0.101(4) Uani 0.5 1 d . U P A 2
O1S O 0.6167(4) 0.3025(5) 0.7137(5) 0.084(2) Uani 1 1 d . . . . .
C1S C 0.6716(7) 0.4158(10) 0.7356(11) 0.124(6) Uani 1 1 d . . . . .
H1SA H 0.691293 0.446096 0.700454 0.186 Uiso 1 1 calc GR . . . .
H1SB H 0.701652 0.383630 0.768798 0.186 Uiso 1 1 calc GR . . . .
H1SC H 0.652756 0.450941 0.767601 0.186 Uiso 1 1 calc GR . . . .
C2S C 0.6251(5) 0.3655(6) 0.6902(8) 0.073(3) Uani 1 1 d . . . . .
C3S C 0.5927(9) 0.3972(10) 0.6180(9) 0.133(7) Uani 1 1 d . . . . .
H3SA H 0.566604 0.439561 0.628685 0.199 Uiso 1 1 calc GR . . . .
H3SB H 0.568122 0.356506 0.588659 0.199 Uiso 1 1 calc GR . . . .
H3SC H 0.621618 0.417062 0.587719 0.199 Uiso 1 1 calc GR . . . .
O2S O 0.3075(8) 0.3326(9) 0.3444(10) 0.191(8) Uani 1 1 d . . . . .
C4S C 0.3149(11) 0.3013(15) 0.4800(10) 0.176(10) Uani 1 1 d . . . . .
H4SA H 0.354878 0.324570 0.483478 0.264 Uiso 1 1 calc GR . . . .
H4SB H 0.319253 0.248148 0.500049 0.264 Uiso 1 1 calc GR . . . .
H4SC H 0.291459 0.331904 0.510609 0.264 Uiso 1 1 calc GR . . . .
C5S C 0.2823(8) 0.2999(11) 0.3954(11) 0.119(5) Uani 1 1 d . . . . .
C6S C 0.2260(7) 0.2596(10) 0.3739(10) 0.114(5) Uani 1 1 d . . . . .
H6SA H 0.216658 0.252860 0.317731 0.171 Uiso 1 1 calc GR . . . .
H6SB H 0.193891 0.289715 0.390368 0.171 Uiso 1 1 calc GR . . . .
H6SC H 0.228981 0.208657 0.399000 0.171 Uiso 1 1 calc GR . . . .
O3S O 0.5340(5) 0.0375(8) 0.6875(6) 0.123(4) Uani 1 1 d . . . . .
C7S C 0.6364(7) 0.0672(15) 0.7319(11) 0.172(11) Uani 1 1 d . . . . .
H7SA H 0.653329 0.015102 0.742145 0.259 Uiso 1 1 calc GR . . . .
H7SB H 0.636988 0.094178 0.780933 0.259 Uiso 1 1 calc GR . . . .
H7SC H 0.660493 0.096289 0.700909 0.259 Uiso 1 1 calc GR . . . .
C8S C 0.5788(6) 0.0617(13) 0.6927(12) 0.137(9) Uani 1 1 d . . . . .
C9S C 0.5699(11) 0.1337(12) 0.6273(17) 0.183(11) Uani 1 1 d . . . . .
H9SA H 0.526890 0.141100 0.606547 0.274 Uiso 1 1 calc GR . . . .
H9SB H 0.590694 0.120157 0.585108 0.274 Uiso 1 1 calc GR . . . .
H9SC H 0.586966 0.181699 0.651942 0.274 Uiso 1 1 calc GR . . . .


_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 O1 1.885(6) . ?
Cu1 N1 2.060(7) . ?
Cu1 N2 2.228(6) . ?
Cu1 N3 2.309(6) . ?
Cu1 N4 2.288(6) . ?
Cu2 Cu3 2.998(2) . ?
Cu2 Cu3B 2.994(2) . ?
Cu2 O1 1.972(6) . ?
Cu2 N5 2.424(6) . ?
Cu2 N7 2.136(7) . ?
Cu2 N8 2.277(7) . ?
Cu2 N9 2.372(7) . ?
Cu3 Cu3B 2.973(3) . ?
Cu3 O1 1.905(6) . ?
Cu3 H1A 0.9522(17) . ?
Cu3 N6 2.375(7) . ?
Cu3 N10 2.306(7) . ?
Cu3 N12 2.190(7) . ?
Cu3 N13 2.440(7) . ?
Cu3B O1 1.878(6) . ?
Cu3B H1B 0.9289(19) . ?
Cu3B N11 2.257(7) . ?
Cu3B N14 2.386(7) . ?
Cu3B N15 2.191(7) . ?
O1 H1A 0.953(6) . ?
O1 H1B 0.950(6) . ?
N1 C1 1.485(10) . ?
N1 C3 1.506(9) . ?
N1 C5 1.506(10) . ?
N2 C2 1.478(10) . ?
N2 C27 1.467(10) . ?
N2 C29 1.496(9) . ?
N3 C4 1.483(9) . ?
N3 C35 1.481(10) . ?
N3 C36 1.475(10) . ?
N4 C6 1.500(9) . ?
N4 C7 1.458(10) . ?
N4 C8 1.487(9) . ?
N5 C7 1.460(10) . ?
N5 C9 1.462(10) . ?
N5 C10 1.494(10) . ?
N6 C8 1.451(10) . ?
N6 C9 1.448(10) . ?
N6 C24 1.462(10) . ?
N7 C11 1.458(12) . ?
N7 C12 1.481(11) . ?
N7 C14 1.487(11) . ?
N8 C13 1.473(11) . ?
N8 C16 1.462(11) . ?
N8 C17 1.466(11) . ?
N9 C15 1.458(10) . ?
N9 C34 1.448(11) . ?
N9 C36 1.461(10) . ?
N10 C16 1.446(12) . ?
N10 C18 1.461(10) . ?
N10 C19 1.448(11) . ?
N11 C17 1.482(10) . ?
N11 C18 1.447(11) . ?
N11 C21 1.466(10) . ?
N12 C20 1.470(11) . ?
N12 C23 1.476(11) . ?
N12 C25 1.469(11) . ?
N13 C26 1.469(9) . ?
N13 C27 1.449(10) . ?
N13 C28 1.452(10) . ?
N14 C28 1.467(9) . ?
N14 C29 1.446(10) . ?
N14 C30 1.481(9) . ?
N15 C22 1.472(10) . ?
N15 C31 1.478(11) . ?
N15 C32 1.477(10) . ?
N16 C33 1.479(10) . ?
N16 C34 1.475(11) . ?
N16 C35 1.441(10) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.506(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.501(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.492(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.498(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.494(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.531(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.517(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.528(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.497(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.500(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.508(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
P1 F1 1.546(7) . ?
P1 F2 1.594(6) . ?
P1 F3 1.589(8) . ?
P1 F4 1.569(6) . ?
P1 F5 1.588(6) . ?
P1 F6 1.583(7) . ?
P2 F7 1.540(8) . ?
P2 F8 1.496(10) . ?
P2 F9 1.589(8) . ?
P2 F10 1.592(10) . ?
P2 F11 1.578(7) . ?
P2 F12 1.543(9) . ?
P3 F13 1.725(13) . ?
P3 F14 1.549(16) . ?
P3 F15 1.602(15) . ?
P3 F16 1.555(17) . ?
P3 F17 1.519(14) . ?
P3 F18 1.608(15) . ?
P3B F13 1.478(13) . ?
P3B F14B 1.583(19) . ?
P3B F15B 1.557(15) . ?
P3B F16B 1.566(17) . ?
P3B F17 1.594(14) . ?
P3B F18B 1.585(17) . ?
O1S C2S 1.192(13) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.476(18) . ?
C2S C3S 1.449(18) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O2S C5S 1.28(2) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C4S C5S 1.53(2) . ?
C5S C6S 1.44(2) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O3S C8S 1.084(15) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C7S C8S 1.355(19) . ?
C8S C9S 1.68(3) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 178.8(3) . . ?
O1 Cu1 N2 97.5(2) . . ?
O1 Cu1 N3 97.2(2) . . ?
O1 Cu1 N4 96.0(2) . . ?
N1 Cu1 N2 83.7(2) . . ?
N1 Cu1 N3 82.3(2) . . ?
N1 Cu1 N4 83.2(2) . . ?
N2 Cu1 N3 120.1(2) . . ?
N2 Cu1 N4 118.9(2) . . ?
N4 Cu1 N3 116.8(2) . . ?
Cu3B Cu2 Cu3 59.49(5) . . ?
O1 Cu2 Cu3 38.55(18) . . ?
O1 Cu2 Cu3B 37.85(18) . . ?
O1 Cu2 N5 95.9(2) . . ?
O1 Cu2 N7 171.7(3) . . ?
O1 Cu2 N8 104.6(3) . . ?
O1 Cu2 N9 94.2(2) . . ?
N5 Cu2 Cu3 85.58(16) . . ?
N5 Cu2 Cu3B 133.73(16) . . ?
N7 Cu2 Cu3 146.3(2) . . ?
N7 Cu2 Cu3B 146.1(2) . . ?
N7 Cu2 N5 79.4(2) . . ?
N7 Cu2 N8 83.6(3) . . ?
N7 Cu2 N9 81.6(3) . . ?
N8 Cu2 Cu3 78.2(2) . . ?
N8 Cu2 Cu3B 83.66(18) . . ?
N8 Cu2 N5 120.3(2) . . ?
N8 Cu2 N9 119.8(2) . . ?
N9 Cu2 Cu3 132.11(17) . . ?
N9 Cu2 Cu3B 77.73(17) . . ?
N9 Cu2 N5 113.6(2) . . ?
Cu2 Cu3 H1A 39.88(9) . . ?
Cu3B Cu3 Cu2 60.19(5) . . ?
Cu3B Cu3 H1A 36.95(8) . . ?
O1 Cu3 Cu2 40.19(18) . . ?
O1 Cu3 Cu3B 37.89(18) . . ?
O1 Cu3 H1A 1.12(18) . . ?
O1 Cu3 N6 98.4(2) . . ?
O1 Cu3 N10 105.1(3) . . ?
O1 Cu3 N12 171.9(3) . . ?
O1 Cu3 N13 94.8(2) . . ?
N6 Cu3 Cu2 78.07(17) . . ?
N6 Cu3 Cu3B 134.75(17) . . ?
N6 Cu3 H1A 99.21(19) . . ?
N6 Cu3 N13 113.9(2) . . ?
N10 Cu3 Cu2 85.41(19) . . ?
N10 Cu3 Cu3B 76.40(18) . . ?
N10 Cu3 H1A 104.0(2) . . ?
N10 Cu3 N6 119.2(2) . . ?
N10 Cu3 N13 118.7(2) . . ?
N12 Cu3 Cu2 145.7(2) . . ?
N12 Cu3 Cu3B 144.74(19) . . ?
N12 Cu3 H1A 172.8(2) . . ?
N12 Cu3 N6 80.3(2) . . ?
N12 Cu3 N10 82.4(3) . . ?
N12 Cu3 N13 78.6(2) . . ?
N13 Cu3 Cu2 134.79(15) . . ?
N13 Cu3 Cu3B 87.33(15) . . ?
N13 Cu3 H1A 95.20(18) . . ?
Cu2 Cu3B H1B 39.01(10) . . ?
Cu3 Cu3B Cu2 60.32(5) . . ?
Cu3 Cu3B H1B 40.32(10) . . ?
O1 Cu3B Cu2 40.12(18) . . ?
O1 Cu3B Cu3 38.52(18) . . ?
O1 Cu3B H1B 1.92(19) . . ?
O1 Cu3B N11 109.2(3) . . ?
O1 Cu3B N14 93.7(2) . . ?
O1 Cu3B N15 167.8(3) . . ?
N11 Cu3B Cu2 79.56(18) . . ?
N11 Cu3B Cu3 88.01(18) . . ?
N11 Cu3B H1B 109.5(2) . . ?
N11 Cu3B N14 120.7(2) . . ?
N14 Cu3B Cu2 132.92(17) . . ?
N14 Cu3B Cu3 77.26(16) . . ?
N14 Cu3B H1B 95.1(2) . . ?
N15 Cu3B Cu2 146.2(2) . . ?
N15 Cu3B Cu3 147.6(2) . . ?
N15 Cu3B H1B 167.2(3) . . ?
N15 Cu3B N11 82.9(3) . . ?
N15 Cu3B N14 80.9(2) . . ?
Cu1 O1 Cu2 115.4(3) . . ?
Cu1 O1 Cu3 114.8(3) . . ?
Cu1 O1 H1A 115.8(5) . . ?
Cu1 O1 H1B 117.1(5) . . ?
Cu2 O1 H1A 100.9(4) . . ?
Cu2 O1 H1B 100.9(4) . . ?
Cu3 O1 Cu2 101.3(3) . . ?
Cu3 O1 H1A 1.12(18) . . ?
Cu3 O1 H1B 105.3(4) . . ?
Cu3B O1 Cu1 117.7(3) . . ?
Cu3B O1 Cu2 102.0(3) . . ?
Cu3B O1 Cu3 103.6(3) . . ?
Cu3B O1 H1A 102.6(4) . . ?
Cu3B O1 H1B 1.88(19) . . ?
H1A O1 H1B 104.4(5) . . ?
C1 N1 Cu1 108.8(5) . . ?
C1 N1 C3 109.4(6) . . ?
C1 N1 C5 109.8(6) . . ?
C3 N1 Cu1 109.6(4) . . ?
C5 N1 Cu1 109.5(5) . . ?
C5 N1 C3 109.7(6) . . ?
C2 N2 Cu1 103.1(4) . . ?
C2 N2 C29 107.1(6) . . ?
C27 N2 Cu1 108.5(5) . . ?
C27 N2 C2 110.1(6) . . ?
C27 N2 C29 108.5(6) . . ?
C29 N2 Cu1 119.2(5) . . ?
C4 N3 Cu1 103.0(4) . . ?
C35 N3 Cu1 107.2(4) . . ?
C35 N3 C4 110.2(6) . . ?
C36 N3 Cu1 121.1(5) . . ?
C36 N3 C4 107.1(6) . . ?
C36 N3 C35 107.9(6) . . ?
C6 N4 Cu1 101.8(4) . . ?
C7 N4 Cu1 108.6(5) . . ?
C7 N4 C6 109.1(6) . . ?
C7 N4 C8 108.9(6) . . ?
C8 N4 Cu1 121.6(5) . . ?
C8 N4 C6 106.1(6) . . ?
C7 N5 Cu2 120.9(5) . . ?
C7 N5 C9 109.1(6) . . ?
C7 N5 C10 108.9(6) . . ?
C9 N5 Cu2 104.3(4) . . ?
C9 N5 C10 110.0(6) . . ?
C10 N5 Cu2 103.2(5) . . ?
C8 N6 Cu3 102.2(5) . . ?
C8 N6 C24 110.4(6) . . ?
C9 N6 Cu3 123.3(5) . . ?
C9 N6 C8 109.1(6) . . ?
C9 N6 C24 108.0(6) . . ?
C24 N6 Cu3 103.2(5) . . ?
C11 N7 Cu2 109.9(5) . . ?
C11 N7 C12 111.3(7) . . ?
C11 N7 C14 110.2(7) . . ?
C12 N7 Cu2 106.0(5) . . ?
C12 N7 C14 111.0(7) . . ?
C14 N7 Cu2 108.2(5) . . ?
C13 N8 Cu2 101.5(5) . . ?
C16 N8 Cu2 119.5(5) . . ?
C16 N8 C13 108.7(7) . . ?
C16 N8 C17 109.5(7) . . ?
C17 N8 Cu2 107.7(5) . . ?
C17 N8 C13 109.4(7) . . ?
C15 N9 Cu2 102.3(5) . . ?
C15 N9 C36 109.2(6) . . ?
C34 N9 Cu2 121.6(5) . . ?
C34 N9 C15 107.0(7) . . ?
C34 N9 C36 110.0(7) . . ?
C36 N9 Cu2 106.1(5) . . ?
C16 N10 Cu3 102.6(5) . . ?
C16 N10 C18 109.2(7) . . ?
C16 N10 C19 110.5(7) . . ?
C18 N10 Cu3 121.9(5) . . ?
C19 N10 Cu3 103.1(5) . . ?
C19 N10 C18 109.1(6) . . ?
C17 N11 Cu3B 121.7(5) . . ?
C18 N11 Cu3B 103.4(5) . . ?
C18 N11 C17 108.1(7) . . ?
C18 N11 C21 111.6(6) . . ?
C21 N11 Cu3B 104.0(5) . . ?
C21 N11 C17 108.0(6) . . ?
C20 N12 Cu3 105.9(5) . . ?
C20 N12 C23 110.0(7) . . ?
C23 N12 Cu3 109.2(5) . . ?
C25 N12 Cu3 110.1(5) . . ?
C25 N12 C20 111.5(6) . . ?
C25 N12 C23 109.9(7) . . ?
C26 N13 Cu3 102.5(5) . . ?
C27 N13 Cu3 122.2(4) . . ?
C27 N13 C26 109.8(6) . . ?
C27 N13 C28 109.9(6) . . ?
C28 N13 Cu3 101.7(5) . . ?
C28 N13 C26 110.1(6) . . ?
C28 N14 Cu3B 122.1(5) . . ?
C28 N14 C30 108.0(6) . . ?
C29 N14 Cu3B 105.2(5) . . ?
C29 N14 C28 110.7(6) . . ?
C29 N14 C30 108.7(6) . . ?
C30 N14 Cu3B 101.3(4) . . ?
C22 N15 Cu3B 105.6(5) . . ?
C22 N15 C31 110.5(6) . . ?
C22 N15 C32 110.3(6) . . ?
C31 N15 Cu3B 108.8(5) . . ?
C32 N15 Cu3B 110.5(5) . . ?
C32 N15 C31 111.1(6) . . ?
C34 N16 C33 110.6(6) . . ?
C35 N16 C33 109.8(6) . . ?
C35 N16 C34 108.9(6) . . ?
N1 C1 H1C 109.6 . . ?
N1 C1 H1D 109.6 . . ?
N1 C1 C2 110.3(6) . . ?
H1C C1 H1D 108.1 . . ?
C2 C1 H1C 109.6 . . ?
C2 C1 H1D 109.6 . . ?
N2 C2 C1 111.3(6) . . ?
N2 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 N1 110.5(6) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N3 C4 C3 111.3(6) . . ?
N3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 N1 110.3(6) . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N4 C6 H6A 109.3 . . ?
N4 C6 H6B 109.3 . . ?
C5 C6 N4 111.8(7) . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 N5 110.4(6) . . ?
N4 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
N5 C7 H7A 109.6 . . ?
N5 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N4 C8 H8A 109.2 . . ?
N4 C8 H8B 109.2 . . ?
N6 C8 N4 111.9(6) . . ?
N6 C8 H8A 109.2 . . ?
N6 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N5 C9 H9A 109.6 . . ?
N5 C9 H9B 109.6 . . ?
N6 C9 N5 110.3(6) . . ?
N6 C9 H9A 109.6 . . ?
N6 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N5 C10 H10A 109.5 . . ?
N5 C10 H10B 109.5 . . ?
N5 C10 C11 110.9(6) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
N7 C11 C10 114.0(7) . . ?
N7 C11 H11A 108.8 . . ?
N7 C11 H11B 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N7 C12 H12A 109.3 . . ?
N7 C12 H12B 109.3 . . ?
N7 C12 C13 111.7(7) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
N8 C13 C12 113.6(8) . . ?
N8 C13 H13A 108.9 . . ?
N8 C13 H13B 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N7 C14 H14A 108.9 . . ?
N7 C14 H14B 108.9 . . ?
N7 C14 C15 113.3(7) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
N9 C15 C14 112.2(7) . . ?
N9 C15 H15A 109.2 . . ?
N9 C15 H15B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N8 C16 H16A 109.4 . . ?
N8 C16 H16B 109.4 . . ?
N10 C16 N8 111.2(7) . . ?
N10 C16 H16A 109.4 . . ?
N10 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N8 C17 N11 108.6(6) . . ?
N8 C17 H17A 110.0 . . ?
N8 C17 H17B 110.0 . . ?
N11 C17 H17A 110.0 . . ?
N11 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
N10 C18 H18A 109.2 . . ?
N10 C18 H18B 109.2 . . ?
N11 C18 N10 111.9(7) . . ?
N11 C18 H18A 109.2 . . ?
N11 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N10 C19 H19A 108.8 . . ?
N10 C19 H19B 108.8 . . ?
N10 C19 C20 113.7(6) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
N12 C20 C19 112.0(7) . . ?
N12 C20 H20A 109.2 . . ?
N12 C20 H20B 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N11 C21 H21A 108.9 . . ?
N11 C21 H21B 108.9 . . ?
N11 C21 C22 113.2(7) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
N15 C22 C21 112.5(7) . . ?
N15 C22 H22A 109.1 . . ?
N15 C22 H22B 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
N12 C23 H23A 109.2 . . ?
N12 C23 H23B 109.2 . . ?
N12 C23 C24 112.1(7) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
N6 C24 C23 113.2(7) . . ?
N6 C24 H24A 108.9 . . ?
N6 C24 H24B 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N12 C25 H25A 109.3 . . ?
N12 C25 H25B 109.3 . . ?
N12 C25 C26 111.7(7) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
N13 C26 C25 113.8(7) . . ?
N13 C26 H26A 108.8 . . ?
N13 C26 H26B 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
N2 C27 H27A 109.4 . . ?
N2 C27 H27B 109.4 . . ?
N13 C27 N2 111.0(6) . . ?
N13 C27 H27A 109.4 . . ?
N13 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N13 C28 N14 109.6(6) . . ?
N13 C28 H28A 109.8 . . ?
N13 C28 H28B 109.8 . . ?
N14 C28 H28A 109.8 . . ?
N14 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
N2 C29 H29A 109.4 . . ?
N2 C29 H29B 109.4 . . ?
N14 C29 N2 111.3(6) . . ?
N14 C29 H29A 109.4 . . ?
N14 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
N14 C30 H30A 108.7 . . ?
N14 C30 H30B 108.7 . . ?
N14 C30 C31 114.0(6) . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
N15 C31 C30 113.0(6) . . ?
N15 C31 H31A 109.0 . . ?
N15 C31 H31B 109.0 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N15 C32 H32A 109.2 . . ?
N15 C32 H32B 109.2 . . ?
N15 C32 C33 112.1(6) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
N16 C33 C32 113.1(7) . . ?
N16 C33 H33A 109.0 . . ?
N16 C33 H33B 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
N9 C34 N16 111.3(6) . . ?
N9 C34 H34A 109.4 . . ?
N9 C34 H34B 109.4 . . ?
N16 C34 H34A 109.4 . . ?
N16 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
N16 C35 N3 110.7(6) . . ?
N16 C35 H35A 109.5 . . ?
N16 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N3 C36 H36A 109.3 . . ?
N3 C36 H36B 109.3 . . ?
N9 C36 N3 111.4(6) . . ?
N9 C36 H36A 109.3 . . ?
N9 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
F1 P1 F2 89.7(4) . . ?
F1 P1 F3 89.0(6) . . ?
F1 P1 F4 177.9(6) . . ?
F1 P1 F5 90.5(4) . . ?
F1 P1 F6 93.4(6) . . ?
F3 P1 F2 88.0(4) . . ?
F4 P1 F2 89.8(4) . . ?
F4 P1 F3 88.9(5) . . ?
F4 P1 F5 89.9(4) . . ?
F4 P1 F6 88.7(5) . . ?
F5 P1 F2 178.8(4) . . ?
F5 P1 F3 90.8(4) . . ?
F6 P1 F2 92.0(4) . . ?
F6 P1 F3 177.6(6) . . ?
F6 P1 F5 89.1(4) . . ?
F7 P2 F9 87.0(5) . . ?
F7 P2 F10 88.0(6) . . ?
F7 P2 F11 89.6(5) . . ?
F7 P2 F12 170.2(9) . . ?
F8 P2 F7 89.2(8) . . ?
F8 P2 F9 90.4(6) . . ?
F8 P2 F10 177.0(8) . . ?
F8 P2 F11 93.9(6) . . ?
F8 P2 F12 100.3(10) . . ?
F9 P2 F10 88.3(5) . . ?
F11 P2 F9 174.4(5) . . ?
F11 P2 F10 87.2(5) . . ?
F12 P2 F9 90.8(5) . . ?
F12 P2 F10 82.4(8) . . ?
F12 P2 F11 91.9(5) . . ?
F14 P3 F13 87.0(8) . . ?
F14 P3 F15 91.8(9) . . ?
F14 P3 F16 89.6(9) . . ?
F14 P3 F18 89.5(9) . . ?
F15 P3 F13 86.2(7) . . ?
F15 P3 F18 178.3(12) . . ?
F16 P3 F13 174.8(10) . . ?
F16 P3 F15 90.0(9) . . ?
F16 P3 F18 89.1(10) . . ?
F17 P3 F13 87.1(7) . . ?
F17 P3 F14 172.2(10) . . ?
F17 P3 F15 82.7(8) . . ?
F17 P3 F16 96.0(9) . . ?
F17 P3 F18 96.0(9) . . ?
F18 P3 F13 94.8(9) . . ?
F13 P3B F14B 89.7(9) . . ?
F13 P3B F15B 92.8(9) . . ?
F13 P3B F16B 174.4(10) . . ?
F13 P3B F17 93.5(8) . . ?
F13 P3B F18B 86.0(8) . . ?
F14B P3B F17 173.6(10) . . ?
F14B P3B F18B 88.0(11) . . ?
F15B P3B F14B 88.6(12) . . ?
F15B P3B F16B 92.8(11) . . ?
F15B P3B F17 96.8(10) . . ?
F15B P3B F18B 176.4(14) . . ?
F16B P3B F14B 91.1(10) . . ?
F16B P3B F17 85.2(9) . . ?
F16B P3B F18B 88.5(11) . . ?
F18B P3B F17 86.7(9) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 119.4(14) . . ?
O1S C2S C3S 124.3(14) . . ?
C3S C2S C1S 116.3(14) . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C5S C4S H4SA 109.5 . . ?
C5S C4S H4SB 109.5 . . ?
C5S C4S H4SC 109.5 . . ?
O2S C5S C4S 118.7(19) . . ?
O2S C5S C6S 121.1(18) . . ?
C6S C5S C4S 120.1(19) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
O3S C8S C7S 149(3) . . ?
O3S C8S C9S 103.8(19) . . ?
C7S C8S C9S 106(2) . . ?
C8S C9S H9SA 109.5 . . ?
C8S C9S H9SB 109.5 . . ?
C8S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.603(18)
2 0.397(18)

# start Validation Reply Form
_vrf_PLAT341_Cu-I-I-II           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.016 Ang.  
RESPONSE: Data quality not ideal. Small rotational twin component.
;
_vrf_PLAT420_Cu-I-I-II           
;
PROBLEM: D-H Without Acceptor       O1       --H1A      .     Please Check 
RESPONSE: H of the Hydroxide is pointed towards the amine when Cu not present.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Zhang_Cu111_BArF
_database_code_depnum_ccdc_archive 'CCDC 1987932'
loop_
_audit_author_name
_audit_author_address
'Curtis E. Moore'
;The Ohio State University
United States of America
;
_audit_update_record             
;
2020-03-03 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cu-I-I-I_BArF
_chemical_formula_moiety         'C36 H73 Cu3 N16 O, 2(C32 H12 B F24)'
_chemical_formula_sum            'C100 H97 B2 Cu3 F48 N16 O'
_chemical_formula_weight         2663.17
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4878(13)
_cell_length_b                   15.1031(17)
_cell_length_c                   15.1131(17)
_cell_angle_alpha                77.567(3)
_cell_angle_beta                 88.651(3)
_cell_angle_gamma                85.637(3)
_cell_volume                     2775.4(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9751
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      24.372
_cell_measurement_theta_min      3.113
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.0437
_exptl_absorpt_correction_T_min  0.0253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0682 before and 0.0631 after correction. The Ratio of minimum to maximum transmission is 0.5789. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.194
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            111075
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_min         3.113
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Photon II MoTRIUMPH'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7748
_reflns_number_total             10153
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1124
_refine_ls_number_reflns         10153
_refine_ls_number_restraints     564
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0101P)²+13.9378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
2. Restrained distances
 H1-O1
 1 with sigma of 0.02
 H1-N1
 2.8 with sigma of 0.02
 F12B-C51 = F12-C51 = F10B-C51 = F10-C51 = F11B-C51 = F11-C51
 1.35 with sigma of 0.02
 F10B-F12B
 2.14 with sigma of 0.02
 F12B-F11B
 2.14 with sigma of 0.02
 F11B-F10B
 2.14 with sigma of 0.02
 F13-C59 = F15B-C59 = F15-C59 = F14B-C59 = F14-C59 = F13B-C59
 1.35 with sigma of 0.02
 F13-F15
 2.14 with sigma of 0.02
 F15-F14
 2.14 with sigma of 0.02
 F13-F14
 2.14 with sigma of 0.02
 F13B-F15B
 2.14 with sigma of 0.02
 F15B-F14B
 2.14 with sigma of 0.02
 F14B-F13B
 2.14 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F18B) = Uanis(F17)
Uanis(F16B) = Uanis(F18)
Uanis(F16) = Uanis(F17B)
4. Rigid body (RIGU) restrains
 N1, N2, N3, N4, N5, N6, N7, N8, N9, N10, N11, N12, N13, N14, N15, N16, C1, C2,
  C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19,
 C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35,
  C36
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F19, F19B, F20, F20B, F21, F21B, C67
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F10, F10B, F11, F11B, F12, F12B, C51
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F13, F13B, F14, F14B, F15, F15B, C59
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 1*[Sof(Cu3)]+1*[Sof(Cu2)]+1*[Sof(Cu4)]=1 with esd of 0
 Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(4)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(4)
 Sof(F19B)=Sof(F20B)=Sof(F21B)=1-FVAR(5)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(5)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(6)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(6)
 Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(7)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(7)
 Fixed Sof: Cu1(0.5) H1(0.5) N1(0.5) N2(0.5) N3(0.5) N4(0.5) N5(0.5) N6(0.5)
 N7(0.5) N8(0.5) N9(0.5) N10(0.5) N11(0.5) N12(0.5) N13(0.5) N14(0.5) N15(0.5)
 N16(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5)
 H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5)
 H9B(0.5) C10(0.5) H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5)
 H12A(0.5) H12B(0.5) C13(0.5) H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 C15(0.5) H15A(0.5) H15B(0.5) C16(0.5) H16A(0.5) H16B(0.5) C17(0.5) H17A(0.5)
 H17B(0.5) C18(0.5) H18A(0.5) H18B(0.5) C19(0.5) H19A(0.5) H19B(0.5) C20(0.5)
 H20A(0.5) H20B(0.5) C21(0.5) H21A(0.5) H21B(0.5) C22(0.5) H22A(0.5) H22B(0.5)
 C23(0.5) H23A(0.5) H23B(0.5) C24(0.5) H24A(0.5) H24B(0.5) C25(0.5) H25A(0.5)
 H25B(0.5) C26(0.5) H26A(0.5) H26B(0.5) C27(0.5) H27A(0.5) H27B(0.5) C28(0.5)
 H28A(0.5) H28B(0.5) C29(0.5) H29A(0.5) H29B(0.5) C30(0.5) H30A(0.5) H30B(0.5)
 C31(0.5) H31A(0.5) H31B(0.5) C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5)
 H33B(0.5) C34(0.5) H34A(0.5) H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) C36(0.5)
 H36A(0.5) H36B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B)
6.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C40(H40), C42(H42), C46(H46), C48(H48), C50(H50), C54(H54),
 C56(H56), C58(H58), C62(H62), C64(H64), C66(H66)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 -0.00692(10) 0.91455(8) 0.11466(8) 0.0267(3) Uani 0.5 1 d . . . A -1
Cu2 Cu 0.03978(11) 1.11544(9) 0.01736(9) 0.0243(4) Uani 0.4228(18) 1 d . . . A
-1
Cu3 Cu 0.08975(13) 0.95735(11) -0.08314(11) 0.0256(5) Uani 0.3581(18) 1 d . . .
A -1
Cu4 Cu -0.1480(2) 1.01592(19) -0.04548(18) 0.0267(8) Uani 0.2191(18) 1 d . . .
A -1
F1 F 0.6016(3) 0.9558(2) 0.4027(3) 0.0542(10) Uani 1 1 d . . . . .
F2 F 0.5351(3) 0.9479(2) 0.2771(2) 0.0469(8) Uani 1 1 d . . . . .
F3 F 0.4612(3) 0.8837(2) 0.4014(2) 0.0523(9) Uani 1 1 d . . . . .
F4 F 0.1333(2) 1.1178(3) 0.4881(2) 0.0532(10) Uani 1 1 d . . . . .
F5 F 0.0940(2) 1.1904(2) 0.3541(2) 0.0420(8) Uani 1 1 d . . . . .
F6 F 0.1100(2) 1.0450(2) 0.3842(3) 0.0494(9) Uani 1 1 d . . . . .
F7 F 0.7699(2) 1.16348(19) 0.54657(18) 0.0333(7) Uani 1 1 d . . . . .
F8 F 0.9199(2) 1.2139(2) 0.4971(2) 0.0500(9) Uani 1 1 d . . . . .
F9 F 0.8545(3) 1.1096(2) 0.4427(2) 0.0654(12) Uani 1 1 d . . . . .
F10 F 0.8666(7) 1.5140(4) 0.2887(5) 0.0387(17) Uani 0.74(2) 1 d D U . B 1
F10B F 0.9023(16) 1.4981(15) 0.2595(16) 0.041(5) Uani 0.26(2) 1 d D U . B 2
F11 F 0.7645(9) 1.5299(8) 0.1732(7) 0.0374(19) Uani 0.74(2) 1 d D U . B 1
F11B F 0.750(2) 1.537(2) 0.193(2) 0.033(5) Uani 0.26(2) 1 d D U . B 2
F12 F 0.9095(7) 1.4405(4) 0.1854(8) 0.055(3) Uani 0.74(2) 1 d D U . B 1
F12B F 0.858(3) 1.4427(10) 0.1463(13) 0.052(6) Uani 0.26(2) 1 d D U . B 2
F13 F 0.329(3) 1.6632(13) 0.4507(11) 0.103(6) Uani 0.40(3) 1 d D U . C 1
F13B F 0.3869(11) 1.6659(9) 0.4433(10) 0.077(4) Uani 0.60(3) 1 d D U . C 2
F14 F 0.4286(10) 1.6535(14) 0.3367(13) 0.065(4) Uani 0.40(3) 1 d D U . C 1
F14B F 0.3893(17) 1.6542(9) 0.3067(8) 0.096(5) Uani 0.60(3) 1 d D U . C 2
F15 F 0.2641(12) 1.6315(9) 0.3324(14) 0.070(5) Uani 0.40(3) 1 d D U . C 1
F15B F 0.2448(6) 1.6449(7) 0.3841(15) 0.089(5) Uani 0.60(3) 1 d D U . C 2
F16 F 0.3567(4) 1.3855(3) 0.6910(2) 0.0682(14) Uani 0.915(5) 1 d . . . D 1
F16B F 0.392(4) 1.315(5) 0.685(4) 0.0803(16) Uani 0.085(5) 1 d . . . D 2
F17 F 0.3748(5) 1.2557(3) 0.6559(3) 0.0743(17) Uani 0.915(5) 1 d . . . D 1
F17B F 0.266(5) 1.252(3) 0.622(3) 0.0682(14) Uani 0.085(5) 1 d . . . D 2
F18 F 0.2256(4) 1.3336(4) 0.6393(3) 0.0803(16) Uani 0.915(5) 1 d . . . D 1
F18B F 0.232(5) 1.393(3) 0.650(3) 0.0743(17) Uani 0.085(5) 1 d . . . D 2
F19 F 0.1991(8) 1.5772(7) 0.1297(7) 0.086(3) Uani 0.650(19) 1 d . U . E 1
F19B F 0.1448(17) 1.520(2) 0.1664(12) 0.113(10) Uani 0.350(19) 1 d . U . E 2
F20 F 0.1125(7) 1.4660(8) 0.1250(13) 0.128(6) Uani 0.650(19) 1 d . U . E 1
F20B F 0.1157(11) 1.4689(14) 0.0576(13) 0.088(5) Uani 0.350(19) 1 d . U . E 2
F21 F 0.1735(11) 1.5424(9) 0.0039(6) 0.109(5) Uani 0.650(19) 1 d . U . E 1
F21B F 0.1988(15) 1.5797(17) 0.035(2) 0.141(11) Uani 0.350(19) 1 d . U . E 2
F22 F 0.4925(3) 1.4086(3) -0.1109(2) 0.0686(12) Uani 1 1 d . . . . .
F23 F 0.6088(3) 1.3283(3) -0.0222(2) 0.0625(11) Uani 1 1 d . . . . .
F24 F 0.4684(4) 1.2684(3) -0.0525(3) 0.0885(15) Uani 1 1 d . . . . .
O1 O 0.000000 1.000000 0.000000 0.0236(10) Uani 1 2 d DS T P . .
H1 H -0.006(8) 0.955(5) 0.066(3) 0.028 Uiso 0.5 1 d DR . . . .
N1 N -0.0014(7) 0.8219(5) 0.2357(5) 0.0316(17) Uani 0.5 1 d D U . A -1
N2 N -0.0803(7) 0.7878(6) 0.0638(6) 0.0335(17) Uani 0.5 1 d . U . A -1
N3 N -0.1223(6) 1.0035(6) 0.2062(6) 0.0308(17) Uani 0.5 1 d . U . A -1
N4 N 0.1954(7) 0.9031(6) 0.1428(5) 0.0312(17) Uani 0.5 1 d . U . A -1
N5 N 0.0229(7) 0.8042(6) -0.0711(6) 0.0352(17) Uani 0.5 1 d . U . A -1
N6 N -0.1604(7) 0.8617(6) -0.0762(6) 0.0316(16) Uani 0.5 1 d . U . A -1
N7 N -0.2484(7) 1.0522(6) 0.0873(6) 0.0350(17) Uani 0.5 1 d . U . A -1
N8 N -0.1168(7) 1.1524(6) 0.1140(5) 0.0307(16) Uani 0.5 1 d . U . A -1
N9 N 0.2162(7) 1.0608(6) 0.0972(6) 0.0333(17) Uani 0.5 1 d . U . A -1
N10 N 0.2662(7) 0.9631(7) -0.0026(6) 0.0393(19) Uani 0.5 1 d . U . A -1
N11 N 0.1976(7) 0.9095(6) -0.1713(5) 0.0315(17) Uani 0.5 1 d . U . A -1
N12 N -0.3038(7) 1.0336(6) -0.0987(6) 0.0376(18) Uani 0.5 1 d . U . A -1
N13 N 0.0860(7) 1.2371(6) 0.0402(6) 0.0352(17) Uani 0.5 1 d . U . A -1
N14 N 0.0496(7) 1.0763(6) -0.2175(5) 0.0311(16) Uani 0.5 1 d . U . A -1
N15 N -0.1181(7) 1.1420(6) -0.1749(6) 0.0316(16) Uani 0.5 1 d . U . A -1
N16 N 0.0442(7) 1.1980(6) -0.1396(6) 0.0341(17) Uani 0.5 1 d . U . A -1
C1 C -0.0169(10) 0.7296(7) 0.2203(7) 0.039(2) Uani 0.5 1 d . U . A -1
H1A H 0.051816 0.703876 0.198994 0.046 Uiso 0.5 1 calc R . . A -1
H1B H -0.035938 0.689640 0.278616 0.046 Uiso 0.5 1 calc R . . A -1
C2 C -0.102(2) 0.7293(13) 0.1531(10) 0.041(3) Uani 0.5 1 d . U . A -1
H2A H -0.107340 0.666221 0.145696 0.049 Uiso 0.5 1 calc R . . A -1
H2B H -0.171650 0.750408 0.176486 0.049 Uiso 0.5 1 calc R . . A -1
C3 C -0.0894(8) 0.8487(7) 0.2969(7) 0.0311(19) Uani 0.5 1 d . U . A -1
H3A H -0.158120 0.829932 0.278110 0.037 Uiso 0.5 1 calc R . . A -1
H3B H -0.074797 0.814160 0.359456 0.037 Uiso 0.5 1 calc R . . A -1
C4 C -0.103(2) 0.9455(11) 0.2983(13) 0.032(3) Uani 0.5 1 d . U . A -1
H4A H -0.037823 0.963490 0.323824 0.039 Uiso 0.5 1 calc R . . A -1
H4B H -0.164458 0.955997 0.338279 0.039 Uiso 0.5 1 calc R . . A -1
C5 C 0.1030(9) 0.8215(8) 0.2807(7) 0.038(2) Uani 0.5 1 d . U . A -1
H5A H 0.111243 0.766908 0.330463 0.046 Uiso 0.5 1 calc R . . A -1
H5B H 0.101885 0.875528 0.308141 0.046 Uiso 0.5 1 calc R . . A -1
C6 C 0.1989(10) 0.8221(10) 0.2188(10) 0.035(3) Uani 0.5 1 d . U . A -1
H6A H 0.264886 0.820510 0.254324 0.042 Uiso 0.5 1 calc R . . A -1
H6B H 0.202661 0.766517 0.193706 0.042 Uiso 0.5 1 calc R . . A -1
C7 C 0.0039(9) 0.7477(7) 0.0150(7) 0.0350(19) Uani 0.5 1 d . U . A -1
H7A H 0.070802 0.737644 0.050819 0.042 Uiso 0.5 1 calc R . . A -1
H7B H -0.016321 0.687868 0.006803 0.042 Uiso 0.5 1 calc R . . A -1
C8 C -0.1810(8) 0.8022(7) 0.0107(7) 0.034(2) Uani 0.5 1 d . U . A -1
H8A H -0.203438 0.743331 0.001638 0.041 Uiso 0.5 1 calc R . . A -1
H8B H -0.239184 0.830367 0.043406 0.041 Uiso 0.5 1 calc R . . A -1
C9 C -0.2334(8) 1.0004(7) 0.1791(7) 0.034(2) Uani 0.5 1 d . U . A -1
H9A H -0.249486 0.936531 0.182644 0.041 Uiso 0.5 1 calc R . . A -1
H9B H -0.283008 1.026156 0.220623 0.041 Uiso 0.5 1 calc R . . A -1
C10 C -0.1018(8) 1.0964(7) 0.2050(7) 0.0320(19) Uani 0.5 1 d . U . A -1
H10A H -0.027341 1.098950 0.224835 0.038 Uiso 0.5 1 calc R . . A -1
H10B H -0.151327 1.120452 0.247756 0.038 Uiso 0.5 1 calc R . . A -1
C11 C 0.2196(9) 0.9842(7) 0.1737(7) 0.033(2) Uani 0.5 1 d . U . A -1
H11A H 0.166459 0.996115 0.220150 0.040 Uiso 0.5 1 calc R . . A -1
H11B H 0.291834 0.975129 0.201328 0.040 Uiso 0.5 1 calc R . . A -1
C12 C 0.2714(9) 0.8863(8) 0.0729(7) 0.041(2) Uani 0.5 1 d . U . A -1
H12A H 0.345040 0.876007 0.097812 0.050 Uiso 0.5 1 calc R . . A -1
H12B H 0.254272 0.831045 0.052370 0.050 Uiso 0.5 1 calc R . . A -1
C13 C -0.0769(9) 0.8198(7) -0.1245(7) 0.037(2) Uani 0.5 1 d . U . A -1
H13A H -0.064358 0.859875 -0.184279 0.045 Uiso 0.5 1 calc R . . A -1
H13B H -0.099125 0.761242 -0.134520 0.045 Uiso 0.5 1 calc R . . A -1
C14 C -0.2283(8) 1.1463(7) 0.0837(7) 0.037(2) Uani 0.5 1 d . U . A -1
H14A H -0.280450 1.172275 0.123227 0.044 Uiso 0.5 1 calc R . . A -1
H14B H -0.237960 1.181926 0.020907 0.044 Uiso 0.5 1 calc R . . A -1
C15 C 0.2901(10) 1.0448(8) 0.0280(8) 0.044(2) Uani 0.5 1 d . U . A -1
H15A H 0.364209 1.037463 0.051598 0.053 Uiso 0.5 1 calc R . . A -1
H15B H 0.285249 1.097693 -0.023843 0.053 Uiso 0.5 1 calc R . . A -1
C16 C 0.113(2) 0.7631(16) -0.119(2) 0.041(4) Uani 0.5 1 d . U . A -1
H16A H 0.087525 0.711572 -0.141014 0.050 Uiso 0.5 1 calc R . . A -1
H16B H 0.171174 0.738700 -0.074635 0.050 Uiso 0.5 1 calc R . . A -1
C17 C 0.1579(9) 0.8286(8) -0.1964(8) 0.040(2) Uani 0.5 1 d . U . A -1
H17A H 0.217677 0.796774 -0.224013 0.048 Uiso 0.5 1 calc R . . A -1
H17B H 0.101437 0.848813 -0.242784 0.048 Uiso 0.5 1 calc R . . A -1
C18 C -0.2597(14) 0.8804(12) -0.1320(13) 0.045(3) Uani 0.5 1 d . U . A -1
H18A H -0.291496 0.822171 -0.131085 0.054 Uiso 0.5 1 calc R . . A -1
H18B H -0.239667 0.906560 -0.195548 0.054 Uiso 0.5 1 calc R . . A -1
C19 C -0.3430(9) 0.9440(8) -0.1011(8) 0.043(2) Uani 0.5 1 d . U . A -1
H19A H -0.405254 0.953432 -0.142255 0.052 Uiso 0.5 1 calc R . . A -1
H19B H -0.368086 0.915461 -0.039719 0.052 Uiso 0.5 1 calc R . . A -1
C20 C -0.3565(16) 1.0461(19) 0.0582(13) 0.041(3) Uani 0.5 1 d . U . A -1
H20A H -0.406443 1.082359 0.090719 0.049 Uiso 0.5 1 calc R . . A -1
H20B H -0.374542 0.981955 0.076406 0.049 Uiso 0.5 1 calc R . . A -1
C21 C -0.3749(8) 1.0780(8) -0.0413(7) 0.040(2) Uani 0.5 1 d . U . A -1
H21A H -0.449990 1.068360 -0.054242 0.048 Uiso 0.5 1 calc R . . A -1
H21B H -0.366611 1.144183 -0.057907 0.048 Uiso 0.5 1 calc R . . A -1
C22 C -0.098(2) 1.2465(16) 0.1082(19) 0.037(4) Uani 0.5 1 d . U . A -1
H22A H -0.137662 1.267975 0.157879 0.044 Uiso 0.5 1 calc R . . A -1
H22B H -0.127166 1.282774 0.050180 0.044 Uiso 0.5 1 calc R . . A -1
C23 C 0.0198(9) 1.2638(7) 0.1136(7) 0.038(2) Uani 0.5 1 d . U . A -1
H23A H 0.025577 1.329271 0.111219 0.045 Uiso 0.5 1 calc R . . A -1
H23B H 0.048551 1.229545 0.172668 0.045 Uiso 0.5 1 calc R . . A -1
C24 C 0.1996(9) 1.2302(7) 0.0637(8) 0.041(2) Uani 0.5 1 d . U . A -1
H24A H 0.214128 1.282597 0.090169 0.049 Uiso 0.5 1 calc R . . A -1
H24B H 0.243217 1.234021 0.007666 0.049 Uiso 0.5 1 calc R . . A -1
C25 C 0.2344(11) 1.1431(10) 0.1302(12) 0.034(3) Uani 0.5 1 d . U . A -1
H25A H 0.311782 1.143192 0.142930 0.041 Uiso 0.5 1 calc R . . A -1
H25B H 0.194517 1.141444 0.187862 0.041 Uiso 0.5 1 calc R . . A -1
C26 C 0.2066(8) 0.9810(8) -0.2544(7) 0.036(2) Uani 0.5 1 d . U . A -1
H26A H 0.238294 0.952571 -0.303134 0.043 Uiso 0.5 1 calc R . . A -1
H26B H 0.256817 1.024813 -0.242831 0.043 Uiso 0.5 1 calc R . . A -1
C27 C 0.1035(19) 1.0319(10) -0.2872(13) 0.032(3) Uani 0.5 1 d . U . A -1
H27A H 0.054976 0.989488 -0.304186 0.038 Uiso 0.5 1 calc R . . A -1
H27B H 0.117374 1.078838 -0.342058 0.038 Uiso 0.5 1 calc R . . A -1
C28 C -0.2999(8) 1.0912(8) -0.1918(7) 0.040(2) Uani 0.5 1 d . U . A -1
H28A H -0.274085 1.052257 -0.234031 0.048 Uiso 0.5 1 calc R . . A -1
H28B H -0.373896 1.115611 -0.209893 0.048 Uiso 0.5 1 calc R . . A -1
C29 C -0.2320(11) 1.1670(12) -0.2026(11) 0.044(3) Uani 0.5 1 d . U . A -1
H29A H -0.263520 1.210149 -0.166588 0.053 Uiso 0.5 1 calc R . . A -1
H29B H -0.233111 1.199080 -0.267037 0.053 Uiso 0.5 1 calc R . . A -1
C30 C 0.0658(11) 1.3099(8) -0.0447(8) 0.046(2) Uani 0.5 1 d . U . A -1
H30A H 0.105613 1.363114 -0.040835 0.056 Uiso 0.5 1 calc R . . A -1
H30B H -0.011715 1.329656 -0.047970 0.056 Uiso 0.5 1 calc R . . A -1
C31 C 0.099(2) 1.2787(14) -0.1306(11) 0.046(4) Uani 0.5 1 d . U . A -1
H31A H 0.081936 1.328714 -0.183562 0.055 Uiso 0.5 1 calc R . . A -1
H31B H 0.177768 1.264069 -0.130215 0.055 Uiso 0.5 1 calc R . . A -1
C32 C -0.0636(9) 1.1020(7) -0.2445(7) 0.036(2) Uani 0.5 1 d . U . A -1
H32A H -0.066574 1.146387 -0.303208 0.043 Uiso 0.5 1 calc R . . A -1
H32B H -0.099245 1.047645 -0.251504 0.043 Uiso 0.5 1 calc R . . A -1
C33 C -0.0680(9) 1.2240(7) -0.1696(8) 0.040(2) Uani 0.5 1 d . U . A -1
H33A H -0.107421 1.254958 -0.125839 0.048 Uiso 0.5 1 calc R . . A -1
H33B H -0.069111 1.266243 -0.229621 0.048 Uiso 0.5 1 calc R . . A -1
C34 C 0.1015(9) 1.1580(7) -0.2091(7) 0.036(2) Uani 0.5 1 d . U . A -1
H34A H 0.177632 1.141939 -0.191707 0.044 Uiso 0.5 1 calc R . . A -1
H34B H 0.099377 1.202400 -0.267843 0.044 Uiso 0.5 1 calc R . . A -1
C35 C 0.3408(16) 0.952(2) -0.0774(13) 0.050(4) Uani 0.5 1 d . U . A -1
H35A H 0.413538 0.932141 -0.052644 0.060 Uiso 0.5 1 calc R . . A -1
H35B H 0.344960 1.011237 -0.120299 0.060 Uiso 0.5 1 calc R . . A -1
C36 C 0.3044(8) 0.8825(8) -0.1275(7) 0.041(2) Uani 0.5 1 d . U . A -1
H36A H 0.358528 0.874247 -0.174570 0.049 Uiso 0.5 1 calc R . . A -1
H36B H 0.300744 0.823359 -0.084311 0.049 Uiso 0.5 1 calc R . . A -1
C37 C 0.4255(4) 1.2097(3) 0.3366(3) 0.0211(9) Uani 1 1 d . . . . .
C38 C 0.4848(4) 1.1280(3) 0.3372(3) 0.0237(10) Uani 1 1 d . . . . .
H38 H 0.558978 1.129063 0.321938 0.028 Uiso 1 1 calc R . . . .
C39 C 0.4388(4) 1.0437(3) 0.3598(3) 0.0244(10) Uani 1 1 d . . . . .
C40 C 0.3306(4) 1.0398(3) 0.3808(3) 0.0248(10) Uani 1 1 d . . . . .
H40 H 0.299052 0.983190 0.396786 0.030 Uiso 1 1 calc R . . . .
C41 C 0.2699(4) 1.1208(3) 0.3779(3) 0.0240(10) Uani 1 1 d . . . . .
C42 C 0.3158(4) 1.2031(3) 0.3567(3) 0.0235(10) Uani 1 1 d . . . . .
H42 H 0.271474 1.257304 0.355756 0.028 Uiso 1 1 calc R . . . .
C43 C 0.5089(4) 0.9588(3) 0.3602(4) 0.0311(11) Uani 1 1 d . . . . .
C44 C 0.1522(4) 1.1192(3) 0.4022(3) 0.0288(11) Uani 1 1 d . . . . .
C45 C 0.6018(4) 1.3114(3) 0.3195(3) 0.0212(9) Uani 1 1 d . . . . .
C46 C 0.6598(4) 1.3819(3) 0.2680(3) 0.0232(10) Uani 1 1 d . . . . .
H46 H 0.623545 1.425278 0.221352 0.028 Uiso 1 1 calc R . . . .
C47 C 0.7670(4) 1.3903(3) 0.2827(3) 0.0245(10) Uani 1 1 d . . . . .
C48 C 0.8239(4) 1.3267(3) 0.3492(3) 0.0261(10) Uani 1 1 d . . . . .
H48 H 0.897888 1.331324 0.359080 0.031 Uiso 1 1 calc R . . . .
C49 C 0.7695(4) 1.2571(3) 0.3999(3) 0.0247(10) Uani 1 1 d . . . . .
C50 C 0.6608(4) 1.2508(3) 0.3863(3) 0.0232(10) Uani 1 1 d . . . . .
H50 H 0.625435 1.203018 0.424178 0.028 Uiso 1 1 calc R . . . .
C51 C 0.8239(4) 1.4677(3) 0.2295(3) 0.0323(10) Uani 1 1 d D U . . .
C52 C 0.8280(4) 1.1869(4) 0.4710(3) 0.0336(12) Uani 1 1 d . . . . .
C53 C 0.4240(3) 1.3717(3) 0.3842(3) 0.0233(10) Uani 1 1 d . . . . .
C54 C 0.4123(4) 1.4666(3) 0.3606(3) 0.0278(11) Uani 1 1 d . . . . .
H54 H 0.432523 1.496479 0.301326 0.033 Uiso 1 1 calc R . . . .
C55 C 0.3722(4) 1.5181(3) 0.4205(4) 0.0322(11) Uani 1 1 d . . . . .
C56 C 0.3449(4) 1.4783(4) 0.5082(4) 0.0366(13) Uani 1 1 d . . . . .
H56 H 0.316491 1.514024 0.549122 0.044 Uiso 1 1 calc R . . . .
C57 C 0.3600(4) 1.3851(4) 0.5346(3) 0.0334(12) Uani 1 1 d . . . . .
C58 C 0.3978(4) 1.3320(3) 0.4734(3) 0.0282(11) Uani 1 1 d . . . . .
H58 H 0.405791 1.267751 0.493099 0.034 Uiso 1 1 calc R . . . .
C59 C 0.3490(5) 1.6186(4) 0.3873(4) 0.0440(11) Uani 1 1 d D U . . .
C60 C 0.3295(5) 1.3395(4) 0.6284(4) 0.0501(16) Uani 1 1 d . . . . .
C61 C 0.4292(4) 1.3555(3) 0.2085(3) 0.0231(10) Uani 1 1 d . . . . .
C62 C 0.3321(4) 1.4093(3) 0.1913(3) 0.0280(11) Uani 1 1 d . . . . .
H62 H 0.290015 1.421258 0.241185 0.034 Uiso 1 1 calc R . . . .
C63 C 0.2954(4) 1.4458(4) 0.1039(4) 0.0402(13) Uani 1 1 d . . . . .
C64 C 0.3517(5) 1.4277(4) 0.0301(4) 0.0432(14) Uani 1 1 d . . . . .
H64 H 0.327171 1.453423 -0.029619 0.052 Uiso 1 1 calc R . . . .
C65 C 0.4453(4) 1.3709(4) 0.0444(3) 0.0326(12) Uani 1 1 d . . . . .
C66 C 0.4835(4) 1.3367(3) 0.1316(3) 0.0251(10) Uani 1 1 d . . . . .
H66 H 0.548638 1.299162 0.139457 0.030 Uiso 1 1 calc R . . . .
C67 C 0.1937(6) 1.5053(6) 0.0911(5) 0.0640(16) Uani 1 1 d . U . . .
C68 C 0.5033(5) 1.3453(4) -0.0345(4) 0.0438(14) Uani 1 1 d . . . . .
B1 B 0.4712(4) 1.3114(3) 0.3115(3) 0.0206(11) 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
Cu1 O1 1.9295(11) . ?
Cu1 H1 0.858(17) . ?
Cu1 N1 2.049(8) . ?
Cu1 N2 2.455(8) . ?
Cu2 O1 1.9210(13) . ?
Cu2 N13 2.067(8) . ?
Cu2 N16 2.432(8) . ?
Cu3 O1 1.8499(15) . ?
Cu3 N11 2.072(8) . ?
Cu3 N14 2.437(8) . ?
Cu4 O1 1.966(3) . ?
Cu4 N7 2.479(9) . ?
Cu4 N12 2.099(9) . ?
Cu4 N15 2.461(9) . ?
F1 C43 1.331(6) . ?
F2 C43 1.332(6) . ?
F3 C43 1.345(6) . ?
F4 C44 1.310(6) . ?
F5 C44 1.335(6) . ?
F6 C44 1.354(6) . ?
F7 C52 1.335(6) . ?
F8 C52 1.341(6) . ?
F9 C52 1.344(6) . ?
F10 C51 1.387(7) . ?
F10B C51 1.247(12) . ?
F11 C51 1.318(9) . ?
F11B C51 1.369(16) . ?
F12 C51 1.331(7) . ?
F12B C51 1.435(12) . ?
F13 C59 1.294(11) . ?
F13B C59 1.333(9) . ?
F14 C59 1.312(13) . ?
F14B C59 1.326(10) . ?
F15 C59 1.338(11) . ?
F15B C59 1.329(9) . ?
F16 C60 1.352(8) . ?
F16B C60 1.15(6) . ?
F17 C60 1.330(7) . ?
F17B C60 1.62(5) . ?
F18 C60 1.311(8) . ?
F18B C60 1.48(5) . ?
F19 C67 1.346(11) . ?
F19B C67 1.332(17) . ?
F20 C67 1.256(12) . ?
F20B C67 1.316(18) . ?
F21 C67 1.338(11) . ?
F21B C67 1.26(2) . ?
F22 C68 1.333(6) . ?
F23 C68 1.333(7) . ?
F24 C68 1.354(7) . ?
O1 H1 1.076(16) . ?
N1 C1 1.490(13) . ?
N1 C3 1.507(13) . ?
N1 C5 1.485(13) . ?
N2 C2 1.476(19) . ?
N2 C7 1.441(13) . ?
N2 C8 1.484(13) . ?
N3 C4 1.490(19) . ?
N3 C9 1.462(13) . ?
N3 C10 1.442(13) . ?
N4 C6 1.486(16) . ?
N4 C11 1.456(13) . ?
N4 C12 1.455(13) . ?
N5 C7 1.420(13) . ?
N5 C13 1.476(14) . ?
N5 C16 1.49(2) . ?
N6 C8 1.452(13) . ?
N6 C13 1.443(13) . ?
N6 C18 1.491(17) . ?
N7 C9 1.448(13) . ?
N7 C14 1.451(14) . ?
N7 C20 1.444(19) . ?
N8 C10 1.458(13) . ?
N8 C14 1.492(13) . ?
N8 C22 1.44(2) . ?
N9 C11 1.448(13) . ?
N9 C15 1.426(14) . ?
N9 C25 1.469(17) . ?
N10 C12 1.440(14) . ?
N10 C15 1.461(15) . ?
N10 C35 1.48(2) . ?
N11 C17 1.478(13) . ?
N11 C26 1.478(13) . ?
N11 C36 1.492(13) . ?
N12 C19 1.480(14) . ?
N12 C21 1.454(14) . ?
N12 C28 1.490(13) . ?
N13 C23 1.475(13) . ?
N13 C24 1.460(14) . ?
N13 C30 1.512(14) . ?
N14 C27 1.49(2) . ?
N14 C32 1.480(13) . ?
N14 C34 1.468(13) . ?
N15 C29 1.490(16) . ?
N15 C32 1.453(13) . ?
N15 C33 1.449(13) . ?
N16 C31 1.48(2) . ?
N16 C33 1.481(14) . ?
N16 C34 1.466(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.49(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.46(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.501(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.49(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.497(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.50(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.52(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.515(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.49(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.45(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.51(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.52(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.388(6) . ?
C37 C42 1.402(6) . ?
C37 B1 1.644(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.409(6) . ?
C39 C40 1.383(6) . ?
C39 C43 1.496(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(7) . ?
C41 C42 1.381(6) . ?
C41 C44 1.508(6) . ?
C42 H42 0.9500 . ?
C45 C46 1.413(6) . ?
C45 C50 1.391(6) . ?
C45 B1 1.638(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(6) . ?
C47 C48 1.397(7) . ?
C47 C51 1.489(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.374(7) . ?
C49 C50 1.391(6) . ?
C49 C52 1.498(7) . ?
C50 H50 0.9500 . ?
C53 C54 1.397(7) . ?
C53 C58 1.395(6) . ?
C53 B1 1.643(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(7) . ?
C55 C56 1.379(7) . ?
C55 C59 1.501(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(7) . ?
C57 C58 1.400(7) . ?
C57 C60 1.492(8) . ?
C58 H58 0.9500 . ?
C61 C62 1.404(6) . ?
C61 C66 1.402(6) . ?
C61 B1 1.638(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(7) . ?
C63 C64 1.370(8) . ?
C63 C67 1.491(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(7) . ?
C65 C66 1.390(7) . ?
C65 C68 1.487(7) . ?
C66 H66 0.9500 . ?

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
O1 Cu1 H1 4(6) . . ?
O1 Cu1 N1 175.5(3) . . ?
O1 Cu1 N2 99.5(2) . . ?
N1 Cu1 H1 176(7) . . ?
N1 Cu1 N2 81.6(3) . . ?
N2 Cu1 H1 102(7) . . ?
O1 Cu2 N13 177.8(3) . . ?
O1 Cu2 N16 99.7(2) . . ?
N13 Cu2 N16 82.1(3) . . ?
O1 Cu3 N11 176.7(3) . . ?
O1 Cu3 N14 99.8(2) . . ?
N11 Cu3 N14 82.1(3) . . ?
O1 Cu4 N7 100.9(2) . . ?
O1 Cu4 N12 178.0(3) . . ?
O1 Cu4 N15 96.5(2) . . ?
N12 Cu4 N7 80.9(3) . . ?
N12 Cu4 N15 82.0(3) . . ?
N15 Cu4 N7 117.8(3) . . ?
Cu1 O1 Cu4 104.58(9) . . ?
Cu1 O1 H1 3(5) . . ?
Cu2 O1 Cu1 110.55(6) . . ?
Cu2 O1 Cu4 108.19(9) . . ?
Cu2 O1 H1 108(5) . . ?
Cu3 O1 Cu1 112.95(6) . . ?
Cu3 O1 Cu2 111.24(7) . . ?
Cu3 O1 Cu4 109.00(9) . . ?
Cu3 O1 H1 116(5) . . ?
Cu4 O1 H1 104(5) . . ?
C1 N1 Cu1 109.9(6) . . ?
C1 N1 C3 109.6(8) . . ?
C3 N1 Cu1 109.0(6) . . ?
C5 N1 Cu1 110.2(6) . . ?
C5 N1 C1 109.9(8) . . ?
C5 N1 C3 108.2(8) . . ?
C2 N2 Cu1 99.0(8) . . ?
C2 N2 C8 108.0(12) . . ?
C7 N2 Cu1 107.3(6) . . ?
C7 N2 C2 112.0(11) . . ?
C7 N2 C8 109.5(8) . . ?
C8 N2 Cu1 120.6(6) . . ?
C9 N3 C4 110.3(12) . . ?
C10 N3 C4 110.5(11) . . ?
C10 N3 C9 109.1(8) . . ?
C11 N4 C6 111.3(9) . . ?
C12 N4 C6 109.2(9) . . ?
C12 N4 C11 110.3(9) . . ?
C7 N5 C13 109.4(8) . . ?
C7 N5 C16 110.4(13) . . ?
C13 N5 C16 112.0(15) . . ?
C8 N6 C18 110.4(11) . . ?
C13 N6 C8 110.1(8) . . ?
C13 N6 C18 109.1(10) . . ?
C9 N7 Cu4 123.8(6) . . ?
C9 N7 C14 109.2(8) . . ?
C14 N7 Cu4 103.7(6) . . ?
C20 N7 Cu4 99.2(9) . . ?
C20 N7 C9 109.9(12) . . ?
C20 N7 C14 110.3(13) . . ?
C10 N8 C14 109.2(8) . . ?
C22 N8 C10 113.3(14) . . ?
C22 N8 C14 109.3(14) . . ?
C11 N9 C25 108.5(10) . . ?
C15 N9 C11 111.2(9) . . ?
C15 N9 C25 113.4(10) . . ?
C12 N10 C15 109.7(9) . . ?
C12 N10 C35 113.7(13) . . ?
C15 N10 C35 108.4(12) . . ?
C17 N11 Cu3 109.7(6) . . ?
C17 N11 C26 108.5(8) . . ?
C17 N11 C36 108.1(9) . . ?
C26 N11 Cu3 108.9(6) . . ?
C26 N11 C36 111.0(8) . . ?
C36 N11 Cu3 110.6(6) . . ?
C19 N12 Cu4 109.8(7) . . ?
C19 N12 C28 110.4(9) . . ?
C21 N12 Cu4 109.2(6) . . ?
C21 N12 C19 109.2(9) . . ?
C21 N12 C28 110.2(9) . . ?
C28 N12 Cu4 108.1(6) . . ?
C23 N13 Cu2 109.7(6) . . ?
C23 N13 C30 107.7(9) . . ?
C24 N13 Cu2 111.2(7) . . ?
C24 N13 C23 109.9(9) . . ?
C24 N13 C30 109.6(8) . . ?
C30 N13 Cu2 108.6(6) . . ?
C27 N14 Cu3 99.2(7) . . ?
C32 N14 Cu3 119.4(6) . . ?
C32 N14 C27 108.3(11) . . ?
C34 N14 Cu3 108.8(6) . . ?
C34 N14 C27 111.7(10) . . ?
C34 N14 C32 109.1(8) . . ?
C29 N15 Cu4 98.5(7) . . ?
C32 N15 Cu4 106.7(6) . . ?
C32 N15 C29 108.2(10) . . ?
C33 N15 Cu4 125.0(6) . . ?
C33 N15 C29 108.5(10) . . ?
C33 N15 C32 108.7(8) . . ?
C31 N16 Cu2 100.9(8) . . ?
C31 N16 C33 110.7(13) . . ?
C33 N16 Cu2 108.0(6) . . ?
C34 N16 Cu2 120.9(6) . . ?
C34 N16 C31 107.8(11) . . ?
C34 N16 C33 108.3(8) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 N1 113.3(11) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N2 C2 C1 112.7(15) . . ?
N2 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 H3A 108.3 . . ?
N1 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 N1 115.7(12) . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
N3 C4 H4A 109.1 . . ?
N3 C4 H4B 109.1 . . ?
C3 C4 N3 112.3(15) . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
N1 C5 C6 114.3(9) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
N4 C6 C5 112.8(11) . . ?
N4 C6 H6A 109.0 . . ?
N4 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N5 C7 N2 111.4(9) . . ?
N5 C7 H7A 109.3 . . ?
N5 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 H8A 110.1 . . ?
N2 C8 H8B 110.1 . . ?
N6 C8 N2 107.9(8) . . ?
N6 C8 H8A 110.1 . . ?
N6 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N3 C9 H9A 109.8 . . ?
N3 C9 H9B 109.8 . . ?
N7 C9 N3 109.4(8) . . ?
N7 C9 H9A 109.8 . . ?
N7 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N3 C10 N8 110.4(8) . . ?
N3 C10 H10A 109.6 . . ?
N3 C10 H10B 109.6 . . ?
N8 C10 H10A 109.6 . . ?
N8 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N4 C11 H11A 109.9 . . ?
N4 C11 H11B 109.9 . . ?
N9 C11 N4 109.1(8) . . ?
N9 C11 H11A 109.9 . . ?
N9 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N4 C12 H12A 109.7 . . ?
N4 C12 H12B 109.7 . . ?
N10 C12 N4 109.8(9) . . ?
N10 C12 H12A 109.7 . . ?
N10 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N5 C13 H13A 109.8 . . ?
N5 C13 H13B 109.8 . . ?
N6 C13 N5 109.4(8) . . ?
N6 C13 H13A 109.8 . . ?
N6 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
N7 C14 N8 110.3(8) . . ?
N7 C14 H14A 109.6 . . ?
N7 C14 H14B 109.6 . . ?
N8 C14 H14A 109.6 . . ?
N8 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N9 C15 N10 110.4(9) . . ?
N9 C15 H15A 109.6 . . ?
N9 C15 H15B 109.6 . . ?
N10 C15 H15A 109.6 . . ?
N10 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N5 C16 H16A 108.9 . . ?
N5 C16 H16B 108.9 . . ?
N5 C16 C17 113.4(18) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
N11 C17 C16 113.9(14) . . ?
N11 C17 H17A 108.8 . . ?
N11 C17 H17B 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
N6 C18 H18A 108.7 . . ?
N6 C18 H18B 108.7 . . ?
N6 C18 C19 114.2(12) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
N12 C19 C18 113.5(11) . . ?
N12 C19 H19A 108.9 . . ?
N12 C19 H19B 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N7 C20 H20A 108.5 . . ?
N7 C20 H20B 108.5 . . ?
N7 C20 C21 115.0(16) . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
N12 C21 C20 115.1(13) . . ?
N12 C21 H21A 108.5 . . ?
N12 C21 H21B 108.5 . . ?
C20 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
N8 C22 H22A 108.7 . . ?
N8 C22 H22B 108.7 . . ?
N8 C22 C23 114.1(18) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
N13 C23 C22 113.2(12) . . ?
N13 C23 H23A 108.9 . . ?
N13 C23 H23B 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
N13 C24 H24A 108.9 . . ?
N13 C24 H24B 108.9 . . ?
N13 C24 C25 113.4(9) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
N9 C25 C24 113.3(12) . . ?
N9 C25 H25A 108.9 . . ?
N9 C25 H25B 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N11 C26 H26A 108.6 . . ?
N11 C26 H26B 108.6 . . ?
N11 C26 C27 114.8(10) . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
N14 C27 H27A 109.2 . . ?
N14 C27 H27B 109.2 . . ?
C26 C27 N14 112.1(14) . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N12 C28 H28A 108.5 . . ?
N12 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 N12 115.2(10) . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
N15 C29 H29A 108.5 . . ?
N15 C29 H29B 108.5 . . ?
C28 C29 N15 115.3(12) . . ?
C28 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
N13 C30 H30A 108.9 . . ?
N13 C30 H30B 108.9 . . ?
N13 C30 C31 113.3(12) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
N16 C31 C30 111.7(14) . . ?
N16 C31 H31A 109.3 . . ?
N16 C31 H31B 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
N14 C32 H32A 109.9 . . ?
N14 C32 H32B 109.9 . . ?
N15 C32 N14 108.7(8) . . ?
N15 C32 H32A 109.9 . . ?
N15 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
N15 C33 N16 108.0(8) . . ?
N15 C33 H33A 110.1 . . ?
N15 C33 H33B 110.1 . . ?
N16 C33 H33A 110.1 . . ?
N16 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
N14 C34 H34A 110.0 . . ?
N14 C34 H34B 110.0 . . ?
N16 C34 N14 108.5(8) . . ?
N16 C34 H34A 110.0 . . ?
N16 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
N10 C35 H35A 109.4 . . ?
N10 C35 H35B 109.4 . . ?
N10 C35 C36 111.4(15) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
N11 C36 C35 113.0(12) . . ?
N11 C36 H36A 109.0 . . ?
N11 C36 H36B 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C42 115.6(4) . . ?
C38 C37 B1 126.1(4) . . ?
C42 C37 B1 118.2(4) . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C39 122.3(4) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C43 118.8(4) . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 C43 120.8(4) . . ?
C39 C40 H40 121.0 . . ?
C41 C40 C39 118.0(4) . . ?
C41 C40 H40 121.0 . . ?
C40 C41 C44 119.5(4) . . ?
C42 C41 C40 121.3(4) . . ?
C42 C41 C44 119.1(4) . . ?
C37 C42 H42 118.8 . . ?
C41 C42 C37 122.4(4) . . ?
C41 C42 H42 118.8 . . ?
F1 C43 F2 105.6(4) . . ?
F1 C43 F3 106.0(4) . . ?
F1 C43 C39 113.5(4) . . ?
F2 C43 F3 106.4(4) . . ?
F2 C43 C39 112.7(4) . . ?
F3 C43 C39 112.1(4) . . ?
F4 C44 F5 107.6(4) . . ?
F4 C44 F6 106.7(4) . . ?
F4 C44 C41 112.9(4) . . ?
F5 C44 F6 105.3(4) . . ?
F5 C44 C41 112.3(4) . . ?
F6 C44 C41 111.4(4) . . ?
C46 C45 B1 121.8(4) . . ?
C50 C45 C46 114.9(4) . . ?
C50 C45 B1 122.6(4) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 C45 122.7(4) . . ?
C47 C46 H46 118.6 . . ?
C46 C47 C48 120.5(4) . . ?
C46 C47 C51 121.0(4) . . ?
C48 C47 C51 118.5(4) . . ?
C47 C48 H48 121.0 . . ?
C49 C48 C47 118.0(4) . . ?
C49 C48 H48 121.0 . . ?
C48 C49 C50 121.1(4) . . ?
C48 C49 C52 119.6(4) . . ?
C50 C49 C52 119.3(4) . . ?
C45 C50 H50 118.6 . . ?
C49 C50 C45 122.8(4) . . ?
C49 C50 H50 118.6 . . ?
F10 C51 C47 109.0(5) . . ?
F10B C51 F11B 110.8(17) . . ?
F10B C51 F12B 107.1(9) . . ?
F10B C51 C47 122.7(9) . . ?
F11 C51 F10 105.1(7) . . ?
F11 C51 F12 109.4(6) . . ?
F11 C51 C47 116.1(8) . . ?
F11B C51 F12B 97.6(11) . . ?
F11B C51 C47 109.0(18) . . ?
F12 C51 F10 103.7(5) . . ?
F12 C51 C47 112.5(4) . . ?
F12B C51 C47 106.6(8) . . ?
F7 C52 F8 105.8(4) . . ?
F7 C52 F9 106.2(4) . . ?
F7 C52 C49 112.7(4) . . ?
F8 C52 F9 106.1(4) . . ?
F8 C52 C49 113.5(4) . . ?
F9 C52 C49 112.1(4) . . ?
C54 C53 B1 121.3(4) . . ?
C58 C53 C54 116.2(4) . . ?
C58 C53 B1 122.4(4) . . ?
C53 C54 H54 119.0 . . ?
C55 C54 C53 122.1(5) . . ?
C55 C54 H54 119.0 . . ?
C54 C55 C59 119.2(5) . . ?
C56 C55 C54 121.3(5) . . ?
C56 C55 C59 119.3(5) . . ?
C55 C56 H56 121.1 . . ?
C57 C56 C55 117.8(5) . . ?
C57 C56 H56 121.1 . . ?
C56 C57 C58 121.2(5) . . ?
C56 C57 C60 119.4(5) . . ?
C58 C57 C60 119.3(5) . . ?
C53 C58 C57 121.2(5) . . ?
C53 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
F13 C59 F14 109.4(12) . . ?
F13 C59 F15 108.7(10) . . ?
F13 C59 C55 114.6(10) . . ?
F13B C59 C55 112.0(7) . . ?
F14 C59 F15 105.5(9) . . ?
F14 C59 C55 110.3(10) . . ?
F14B C59 F13B 104.9(9) . . ?
F14B C59 F15B 106.3(8) . . ?
F14B C59 C55 116.0(7) . . ?
F15 C59 C55 107.9(7) . . ?
F15B C59 F13B 102.8(7) . . ?
F15B C59 C55 113.7(6) . . ?
F16 C60 C57 112.4(5) . . ?
F16B C60 F17B 106(4) . . ?
F16B C60 F18B 118(4) . . ?
F16B C60 C57 122(2) . . ?
F17 C60 F16 105.4(5) . . ?
F17 C60 C57 114.4(5) . . ?
F18 C60 F16 104.4(5) . . ?
F18 C60 F17 106.5(6) . . ?
F18 C60 C57 113.0(5) . . ?
F18B C60 F17B 94(3) . . ?
F18B C60 C57 104.7(18) . . ?
C57 C60 F17B 108.0(15) . . ?
C62 C61 B1 122.2(4) . . ?
C66 C61 C62 115.3(4) . . ?
C66 C61 B1 122.4(4) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 C61 122.3(5) . . ?
C63 C62 H62 118.8 . . ?
C62 C63 C67 119.1(5) . . ?
C64 C63 C62 120.8(5) . . ?
C64 C63 C67 120.1(5) . . ?
C63 C64 H64 120.7 . . ?
C63 C64 C65 118.6(5) . . ?
C65 C64 H64 120.7 . . ?
C64 C65 C66 120.5(5) . . ?
C64 C65 C68 119.3(5) . . ?
C66 C65 C68 120.1(5) . . ?
C61 C66 H66 118.8 . . ?
C65 C66 C61 122.3(4) . . ?
C65 C66 H66 118.8 . . ?
F19 C67 C63 111.3(7) . . ?
F19B C67 C63 116.1(8) . . ?
F20 C67 F19 106.1(9) . . ?
F20 C67 F21 108.2(11) . . ?
F20 C67 C63 113.8(8) . . ?
F20B C67 F19B 98.9(14) . . ?
F20B C67 C63 113.2(10) . . ?
F21 C67 F19 104.1(8) . . ?
F21 C67 C63 112.7(7) . . ?
F21B C67 F19B 109.5(18) . . ?
F21B C67 F20B 101.7(15) . . ?
F21B C67 C63 115.3(11) . . ?
F22 C68 F23 105.5(5) . . ?
F22 C68 F24 106.5(5) . . ?
F22 C68 C65 113.8(5) . . ?
F23 C68 F24 105.3(5) . . ?
F23 C68 C65 113.6(5) . . ?
F24 C68 C65 111.5(5) . . ?
C45 B1 C37 114.2(4) . . ?
C45 B1 C53 104.0(4) . . ?
C53 B1 C37 110.1(4) . . ?
C61 B1 C37 105.0(4) . . ?
C61 B1 C45 112.0(4) . . ?
C61 B1 C53 111.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: fiuorobenzene and dichloromethane'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
