# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1845680'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C81 H72 Cu11 I13 N12 O20 Zn2'
_chemical_formula_sum            'C81 H72 Cu11 I13 N12 O20 Zn2'
_chemical_formula_weight         4012.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

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

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

_cell_length_a                   18.893(3)
_cell_length_b                   18.893(3)
_cell_length_c                   26.092(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8066(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19380
_cell_measurement_theta_min      3.185
_cell_measurement_theta_max      27.490

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.478
_exptl_crystal_F_000             5610
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    6.362
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26076
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.184
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4109
_reflns_number_gt                3203
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1389P)²+144.1520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4109
_refine_ls_number_parameters     222
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.2315
_refine_ls_wR_factor_gt          0.2163
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.0000 1.0000 0.0000 0.0415(3) Uani 1 6 d S T P . .
I2 I 0.87316(5) 0.74372(4) 0.02719(3) 0.0634(3) Uani 1 1 d . . . . .
I3 I 0.91559(5) 0.84598(5) -0.13135(3) 0.0673(3) Uani 1 1 d . . . . .
Cu1 Cu 0.86566(13) 0.84404(14) -0.03747(8) 0.0952(6) Uani 1 1 d . . . . .
Cu2 Cu 1.0000 1.0000 0.1115(2) 0.1099(12) Uani 1 3 d S T P . .
Cu3 Cu 0.8209(4) 0.9095(4) -0.1123(2) 0.1312(18) Uani 0.5 1 d . . P . .
Zn1 Zn 0.3333 0.6667 0.32590(7) 0.0473(4) Uani 1 3 d S T P . .
C1 C 0.4694(6) 0.6569(6) 0.2924(4) 0.052(2) Uani 1 1 d . . . . .
C2 C 0.5310(5) 0.6767(5) 0.2507(3) 0.0414(17) Uani 1 1 d . . . . .
C3 C 0.5363(7) 0.7275(6) 0.2109(4) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.5050 0.7529 0.2118 0.064 Uiso 1 1 calc R U . . .
C4 C 0.5878(7) 0.7411(6) 0.1695(4) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.5898 0.7740 0.1424 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6359(6) 0.7053(6) 0.1690(4) 0.052(2) Uani 1 1 d . . . . .
C6 C 0.6354(6) 0.6597(6) 0.2094(4) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.6703 0.6384 0.2098 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5824(6) 0.6450(6) 0.2505(4) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.5819 0.6134 0.2779 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6880(7) 0.7149(8) 0.1213(5) 0.071(3) Uani 1 1 d . . . . .
H8A H 0.7085 0.7688 0.1065 0.085 Uiso 1 1 calc R U . . .
H8B H 0.7343 0.7087 0.1307 0.085 Uiso 1 1 calc R U . . .
C9 C 0.6006(8) 0.6712(7) 0.0463(5) 0.069(3) Uani 1 1 d . . . . .
H9 H 0.6131 0.7252 0.0427 0.083 Uiso 1 1 calc R U . . .
C10 C 0.5461(7) 0.6132(7) 0.0134(4) 0.063(3) Uani 1 1 d . . . . .
H10 H 0.5210 0.6279 -0.0117 0.075 Uiso 1 1 calc R U . . .
C11 C 0.5279(6) 0.5314(6) 0.0172(3) 0.0457(19) Uani 1 1 d . . . . .
C12 C 0.5680(9) 0.5143(8) 0.0571(4) 0.067(3) Uani 1 1 d . . . . .
H12 H 0.5579 0.4612 0.0617 0.081 Uiso 1 1 calc R U . . .
C13 C 0.6215(10) 0.5753(9) 0.0891(5) 0.077(4) Uani 1 1 d . . . . .
H13 H 0.6478 0.5632 0.1148 0.093 Uiso 1 1 calc R U . . .
C14 C 0.6667 0.8333 -0.1667 0.046(3) Uani 1 2 d S . P . .
N1 N 0.6362(5) 0.6516(6) 0.0838(3) 0.057(2) Uani 1 1 d . . . . .
N2 N 0.7370(10) 0.8614(7) -0.1739(4) 0.094(4) Uani 1 1 d . . . . .
O1 O 0.3333 0.6667 0.4030(5) 0.068(3) Uani 1 3 d S T P . .
O2 O 0.4405(5) 0.7024(5) 0.2967(3) 0.0640(19) Uani 1 1 d . . . . .
O3 O 0.4520(6) 0.5950(6) 0.3199(3) 0.072(2) Uani 1 1 d . . . . .
O4 O 0.3729(7) 0.5447(7) 0.4104(3) 0.082(3) Uani 1 1 d D . . . .
H4A H 0.405(8) 0.554(12) 0.385(3) 0.123 Uiso 1 1 d D U . . .
H4B H 0.401(8) 0.538(12) 0.434(4) 0.123 Uiso 1 1 d 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
I1 Cu2 2.908(5) . ?
I1 Cu2 2.909(5) 10_775 ?
I1 Cu1 2.933(2) 10_775 ?
I1 Cu1 2.933(2) 11_565 ?
I1 Cu1 2.933(2) 2_765 ?
I1 Cu1 2.933(2) 12_655 ?
I1 Cu1 2.933(2) 3_675 ?
I1 Cu1 2.933(2) . ?
I2 Cu3 2.555(6) 12_655 ?
I2 Cu1 2.594(2) . ?
I2 Cu1 2.605(2) 12_655 ?
I3 Cu2 2.5767(14) 10_775 ?
I3 Cu1 2.619(2) . ?
I3 Cu3 2.651(6) . ?
I3 Cu3 2.935(7) 2_765 ?
Cu1 I2 2.605(2) 11_565 ?
Cu1 Cu3 2.664(6) . ?
Cu2 I3 2.5767(14) 10_775 ?
Cu2 I3 2.5767(14) 11_565 ?
Cu2 I3 2.5767(14) 12_655 ?
Cu2 Cu3 2.930(7) 10_775 ?
Cu2 Cu3 2.930(7) 12_655 ?
Cu2 Cu3 2.930(7) 11_565 ?
Cu3 N2 2.118(13) . ?
Cu3 I2 2.555(6) 11_565 ?
Cu3 Cu2 2.930(7) 10_775 ?
Cu3 I3 2.935(7) 3_675 ?
Zn1 O2 1.942(7) . ?
Zn1 O2 1.942(7) 2_665 ?
Zn1 O2 1.942(7) 3_565 ?
Zn1 O1 2.011(13) . ?
C1 O2 1.234(13) . ?
C1 O3 1.267(13) . ?
C1 C2 1.498(13) . ?
C2 C7 1.372(13) . ?
C2 C3 1.384(13) . ?
C3 C4 1.388(15) . ?
C4 C5 1.378(15) . ?
C5 C6 1.358(14) . ?
C5 C8 1.541(15) . ?
C6 C7 1.395(14) . ?
C8 N1 1.475(16) . ?
C9 N1 1.339(16) . ?
C9 C10 1.368(18) . ?
C10 C11 1.410(14) . ?
C11 C12 1.416(14) . ?
C11 C11 1.44(2) 10_665 ?
C12 C13 1.372(19) . ?
C13 N1 1.332(16) . ?
C14 N2 1.173(18) . ?
C14 N2 1.173(18) 16_664 ?

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
Cu2 I1 Cu2 180.0 . 10_775 ?
Cu2 I1 Cu1 70.53(4) . 10_775 ?
Cu2 I1 Cu1 109.47(4) 10_775 10_775 ?
Cu2 I1 Cu1 70.53(4) . 11_565 ?
Cu2 I1 Cu1 109.47(4) 10_775 11_565 ?
Cu1 I1 Cu1 109.47(4) 10_775 11_565 ?
Cu2 I1 Cu1 109.47(4) . 2_765 ?
Cu2 I1 Cu1 70.53(4) 10_775 2_765 ?
Cu1 I1 Cu1 70.53(4) 10_775 2_765 ?
Cu1 I1 Cu1 180.0 11_565 2_765 ?
Cu2 I1 Cu1 70.53(4) . 12_655 ?
Cu2 I1 Cu1 109.47(4) 10_775 12_655 ?
Cu1 I1 Cu1 109.47(4) 10_775 12_655 ?
Cu1 I1 Cu1 109.47(4) 11_565 12_655 ?
Cu1 I1 Cu1 70.53(4) 2_765 12_655 ?
Cu2 I1 Cu1 109.47(4) . 3_675 ?
Cu2 I1 Cu1 70.53(4) 10_775 3_675 ?
Cu1 I1 Cu1 70.53(4) 10_775 3_675 ?
Cu1 I1 Cu1 70.53(4) 11_565 3_675 ?
Cu1 I1 Cu1 109.47(4) 2_765 3_675 ?
Cu1 I1 Cu1 180.00(8) 12_655 3_675 ?
Cu2 I1 Cu1 109.47(4) . . ?
Cu2 I1 Cu1 70.53(4) 10_775 . ?
Cu1 I1 Cu1 180.0 10_775 . ?
Cu1 I1 Cu1 70.53(4) 11_565 . ?
Cu1 I1 Cu1 109.47(4) 2_765 . ?
Cu1 I1 Cu1 70.53(4) 12_655 . ?
Cu1 I1 Cu1 109.47(4) 3_675 . ?
Cu3 I2 Cu1 104.57(17) 12_655 . ?
Cu3 I2 Cu1 62.17(15) 12_655 12_655 ?
Cu1 I2 Cu1 81.30(10) . 12_655 ?
Cu2 I3 Cu1 80.95(12) 10_775 . ?
Cu2 I3 Cu3 68.16(16) 10_775 . ?
Cu1 I3 Cu3 60.75(14) . . ?
Cu2 I3 Cu3 63.84(13) 10_775 2_765 ?
Cu1 I3 Cu3 99.76(13) . 2_765 ?
Cu3 I3 Cu3 130.5(3) . 2_765 ?
I2 Cu1 I2 116.76(8) . 11_565 ?
I2 Cu1 I3 117.89(9) . . ?
I2 Cu1 I3 116.15(9) 11_565 . ?
I2 Cu1 Cu3 164.06(19) . . ?
I2 Cu1 Cu3 58.01(14) 11_565 . ?
I3 Cu1 Cu3 60.22(14) . . ?
I2 Cu1 I1 100.45(7) . . ?
I2 Cu1 I1 100.18(7) 11_565 . ?
I3 Cu1 I1 99.96(7) . . ?
Cu3 Cu1 I1 95.40(17) . . ?
I3 Cu2 I3 116.06(8) 10_775 11_565 ?
I3 Cu2 I3 116.05(8) 10_775 12_655 ?
I3 Cu2 I3 116.05(8) 11_565 12_655 ?
I3 Cu2 I1 101.61(11) 10_775 . ?
I3 Cu2 I1 101.61(11) 11_565 . ?
I3 Cu2 I1 101.61(11) 12_655 . ?
I3 Cu2 Cu3 57.12(12) 10_775 10_775 ?
I3 Cu2 Cu3 167.4(2) 11_565 10_775 ?
I3 Cu2 Cu3 64.04(12) 12_655 10_775 ?
I1 Cu2 Cu3 90.43(16) . 10_775 ?
I3 Cu2 Cu3 167.4(2) 10_775 12_655 ?
I3 Cu2 Cu3 64.04(12) 11_565 12_655 ?
I3 Cu2 Cu3 57.12(12) 12_655 12_655 ?
I1 Cu2 Cu3 90.43(16) . 12_655 ?
Cu3 Cu2 Cu3 119.994(5) 10_775 12_655 ?
I3 Cu2 Cu3 64.04(12) 10_775 11_565 ?
I3 Cu2 Cu3 57.12(12) 11_565 11_565 ?
I3 Cu2 Cu3 167.4(2) 12_655 11_565 ?
I1 Cu2 Cu3 90.43(16) . 11_565 ?
Cu3 Cu2 Cu3 119.994(5) 10_775 11_565 ?
Cu3 Cu2 Cu3 119.994(5) 12_655 11_565 ?
N2 Cu3 I2 109.8(5) . 11_565 ?
N2 Cu3 I3 101.2(5) . . ?
I2 Cu3 I3 116.7(2) 11_565 . ?
N2 Cu3 Cu1 134.5(4) . . ?
I2 Cu3 Cu1 59.83(14) 11_565 . ?
I3 Cu3 Cu1 59.03(13) . . ?
N2 Cu3 Cu2 130.9(5) . 10_775 ?
I2 Cu3 Cu2 119.2(3) 11_565 10_775 ?
I3 Cu3 Cu2 54.72(13) . 10_775 ?
Cu1 Cu3 Cu2 73.97(19) . 10_775 ?
N2 Cu3 I3 108.0(4) . 3_675 ?
I2 Cu3 I3 116.8(2) 11_565 3_675 ?
I3 Cu3 I3 102.9(2) . 3_675 ?
Cu1 Cu3 I3 116.0(3) . 3_675 ?
Cu2 Cu3 I3 52.12(13) 10_775 3_675 ?
O2 Zn1 O2 105.6(3) . 2_665 ?
O2 Zn1 O2 105.6(3) . 3_565 ?
O2 Zn1 O2 105.6(3) 2_665 3_565 ?
O2 Zn1 O1 113.1(3) . . ?
O2 Zn1 O1 113.1(3) 2_665 . ?
O2 Zn1 O1 113.1(3) 3_565 . ?
O2 C1 O3 126.3(10) . . ?
O2 C1 C2 116.8(9) . . ?
O3 C1 C2 117.0(9) . . ?
C7 C2 C3 118.5(9) . . ?
C7 C2 C1 121.6(9) . . ?
C3 C2 C1 119.8(9) . . ?
C2 C3 C4 120.9(9) . . ?
C5 C4 C3 119.3(9) . . ?
C6 C5 C4 120.4(9) . . ?
C6 C5 C8 120.3(10) . . ?
C4 C5 C8 119.2(10) . . ?
C5 C6 C7 119.9(9) . . ?
C2 C7 C6 120.7(9) . . ?
N1 C8 C5 108.4(9) . . ?
N1 C9 C10 121.2(10) . . ?
C9 C10 C11 120.5(10) . . ?
C10 C11 C12 115.9(10) . . ?
C10 C11 C11 122.4(11) . 10_665 ?
C12 C11 C11 121.7(11) . 10_665 ?
C13 C12 C11 120.6(10) . . ?
N1 C13 C12 120.9(11) . . ?
N2 C14 N2 180.0(8) . 16_664 ?
C13 N1 C9 120.9(11) . . ?
C13 N1 C8 120.2(11) . . ?
C9 N1 C8 118.8(11) . . ?
C14 N2 Cu3 120.5(9) . . ?
C1 O2 Zn1 122.8(7) . . ?

_refine_diff_density_max         2.472
_refine_diff_density_min         -2.325
_refine_diff_density_rms         0.260

####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1845681'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H40 N4 O14 Tb, Cu5 I7'
_chemical_formula_sum            'C52 H40 Cu5 I7 N4 O14 Tb'
_chemical_formula_weight         2309.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   21.690(4)
_cell_length_b                   12.031(2)
_cell_length_c                   13.804(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.90(3)
_cell_angle_gamma                90
_cell_volume                     3548.6(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    21341
_cell_measurement_theta_min      2.995
_cell_measurement_theta_max      27.480

_exptl_crystal_description       slice
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_F_000             2146
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    5.555
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5398
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25229
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.260
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6481
_reflns_number_gt                5264
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1330P)²+25.2052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6481
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.2140
_refine_ls_wR_factor_gt          0.2038
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I3 I 0.0000 0.00917(8) 0.2500 0.0254(3) Uani 1 2 d S T P . .
I4 I -0.08947(3) 0.31706(6) 0.30240(5) 0.0278(2) Uani 1 1 d . . . . .
I1 I 0.05167(4) 0.56571(6) 0.40383(5) 0.0326(2) Uani 1 1 d . . . . .
Tb1 Tb 0.5000 0.77223(10) -0.2500 0.0545(3) Uani 1 2 d S T P . .
I2 I 0.08371(5) 0.21347(7) 0.50309(6) 0.0453(3) Uani 1 1 d . . . . .
Cu2 Cu 0.00397(7) 0.37459(12) 0.44626(11) 0.0369(4) Uani 1 1 d . . . . .
Cu3 Cu 0.03093(12) 0.20379(17) 0.33000(14) 0.0737(7) Uani 1 1 d . . . . .
Cu1 Cu 0.0000 0.4405(3) 0.2500 0.0745(9) Uani 1 2 d S T P . .
N2 N 0.2143(4) 0.5576(7) 0.1626(6) 0.0230(18) Uani 1 1 d . . . . .
N1 N 0.1697(4) 0.8972(7) 0.5557(7) 0.0279(19) Uani 1 1 d . . . . .
O3 O 0.3190(4) 0.7139(8) -0.2813(6) 0.042(2) Uani 1 1 d . . . . .
O4 O 0.4099(4) 0.6901(9) -0.1805(7) 0.053(3) Uani 1 1 d . . . . .
C16 C 0.1487(5) 0.6639(9) 0.2433(8) 0.028(2) Uani 1 1 d . . . . .
H16 H 0.1075 0.6878 0.2480 0.034 Uiso 1 1 calc R U . . .
C11 C 0.1901(5) 0.7741(9) 0.3950(7) 0.024(2) Uani 1 1 d . . . . .
C18 C 0.1273(5) 0.8994(9) 0.4706(8) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.0911 0.9449 0.4664 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1986(5) 0.7016(9) 0.3115(7) 0.024(2) Uani 1 1 d . . . . .
C13 C 0.2586(5) 0.6647(9) 0.2991(8) 0.027(2) Uani 1 1 d . . . . .
H13 H 0.2946 0.6905 0.3424 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2652(5) 0.5935(10) 0.2268(8) 0.030(2) Uani 1 1 d . . . . .
H14 H 0.3057 0.5680 0.2204 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1356(5) 0.8390(9) 0.3937(8) 0.029(2) Uani 1 1 d . . . . .
H17 H 0.1042 0.8392 0.3365 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1572(5) 0.5932(9) 0.1694(7) 0.028(2) Uani 1 1 d . . . . .
H15 H 0.1223 0.5694 0.1228 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2330(5) 0.7751(9) 0.4809(7) 0.027(2) Uani 1 1 d . . . . .
H10 H 0.2706 0.7337 0.4849 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2239(5) 0.5860(10) -0.0656(8) 0.030(2) Uani 1 1 d . . . . .
H21 H 0.1801 0.5961 -0.0699 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2086(6) 0.9766(9) 0.7225(8) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.2567(5) 0.5228(9) 0.0112(8) 0.029(2) Uani 1 1 d . . . . .
C19 C 0.2235(6) 0.4738(10) 0.0868(8) 0.033(2) Uani 1 1 d . . . . .
H19A H 0.2481 0.4106 0.1190 0.039 Uiso 1 1 calc R U . . .
H19B H 0.1823 0.4451 0.0545 0.039 Uiso 1 1 calc R U . . .
O1 O 0.4117(5) 1.0461(11) 0.9574(8) 0.067(3) Uani 1 1 d . . . . .
C8 C 0.1555(6) 0.9629(11) 0.6421(8) 0.037(3) Uani 1 1 d . . . . .
H8A H 0.1403 1.0375 0.6187 0.044 Uiso 1 1 calc R U . . .
H8B H 0.1211 0.9255 0.6681 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2061(5) 0.9230(9) 0.8147(8) 0.029(2) Uani 1 1 d . . . . .
H6 H 0.1709 0.8788 0.8219 0.035 Uiso 1 1 calc R U . . .
C22 C 0.2538(5) 0.6340(9) -0.1353(8) 0.027(2) Uani 1 1 d . . . . .
H22 H 0.2304 0.6752 -0.1879 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3182(5) 0.6223(9) -0.1287(7) 0.027(2) Uani 1 1 d . . . . .
C9 C 0.2222(5) 0.8351(10) 0.5605(8) 0.030(2) Uani 1 1 d . . . . .
H9 H 0.2518 0.8331 0.6199 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2546(6) 0.9352(10) 0.8926(8) 0.037(3) Uani 1 1 d . . . . .
H7 H 0.2519 0.9015 0.9540 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3211(5) 0.5098(11) 0.0145(8) 0.037(3) Uani 1 1 d . . . . .
H25 H 0.3441 0.4648 0.0646 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3520(6) 0.5602(11) -0.0524(9) 0.038(3) Uani 1 1 d . . . . .
H24 H 0.3961 0.5527 -0.0467 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3517(5) 0.6789(11) -0.2010(8) 0.037(3) Uani 1 1 d . . . . .
O2 O 0.3514(5) 0.9729(12) 1.0492(8) 0.079(4) Uani 1 1 d . . . . .
O7 O 0.6001(5) 0.8660(11) -0.1793(9) 0.075(4) Uani 1 1 d . . . . .
C2 C 0.3074(7) 0.9961(12) 0.8825(10) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.2614(7) 1.0411(11) 0.7150(10) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.2638 1.0793 0.6555 0.057 Uiso 1 1 calc R U . . .
O6 O 0.4909(6) 0.9026(18) -0.1080(14) 0.149(9) Uani 1 1 d . . . . .
C3 C 0.3101(8) 1.0493(13) 0.7938(11) 0.057(4) Uani 1 1 d . . . . .
H3 H 0.3460 1.0920 0.7872 0.068 Uiso 1 1 calc R U . . .
O5 O 0.4598(7) 0.6339(17) -0.3892(14) 0.139(8) Uani 1 1 d . . . . .
C1 C 0.3607(7) 1.0060(13) 0.9687(11) 0.051(4) 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
I3 Cu3 2.626(2) . ?
I3 Cu3 2.626(2) 2 ?
I4 Cu1 2.641(2) . ?
I4 Cu2 2.6732(18) . ?
I4 Cu3 2.758(3) 2 ?
I4 Cu3 2.912(3) . ?
I1 Cu2 2.6285(17) . ?
I1 Cu2 2.6672(17) 3_566 ?
I1 Cu1 2.686(2) . ?
Tb1 O7 2.492(10) 2_654 ?
Tb1 O7 2.492(10) . ?
Tb1 O4 2.522(9) . ?
Tb1 O4 2.522(9) 2_654 ?
Tb1 O6 2.545(12) . ?
Tb1 O6 2.545(12) 2_654 ?
Tb1 O5 2.578(13) . ?
Tb1 O5 2.578(13) 2_654 ?
I2 Cu3 2.468(2) . ?
I2 Cu2 2.6263(17) . ?
Cu2 I1 2.6672(17) 3_566 ?
Cu2 Cu3 2.732(3) . ?
Cu2 Cu1 2.8097(18) . ?
Cu3 Cu3 2.379(4) 2 ?
Cu3 I4 2.758(3) 2 ?
Cu1 I4 2.641(2) 2 ?
Cu1 I1 2.686(2) 2 ?
Cu1 Cu2 2.8097(18) 2 ?
N2 C15 1.329(14) . ?
N2 C14 1.362(14) . ?
N2 C19 1.491(14) . ?
N1 C9 1.353(14) . ?
N1 C18 1.363(14) . ?
N1 C8 1.506(14) . ?
O3 C26 1.280(14) . ?
O4 C26 1.252(14) . ?
C16 C15 1.365(16) . ?
C16 C12 1.383(15) . ?
C16 H16 0.9500 . ?
C11 C10 1.376(14) . ?
C11 C17 1.414(15) . ?
C11 C12 1.482(15) . ?
C18 C17 1.324(16) . ?
C18 H18 0.9500 . ?
C12 C13 1.413(15) . ?
C13 C14 1.341(16) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C17 H17 0.9500 . ?
C15 H15 0.9500 . ?
C10 C9 1.370(15) . ?
C10 H10 0.9500 . ?
C21 C22 1.375(15) . ?
C21 C20 1.396(16) . ?
C21 H21 0.9500 . ?
C5 C4 1.401(18) . ?
C5 C6 1.436(16) . ?
C5 C8 1.465(17) . ?
C20 C25 1.397(16) . ?
C20 C19 1.488(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O1 C1 1.240(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C6 C7 1.377(16) . ?
C6 H6 0.9500 . ?
C22 C23 1.391(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(16) . ?
C23 C26 1.497(16) . ?
C9 H9 0.9500 . ?
C7 C2 1.388(18) . ?
C7 H7 0.9500 . ?
C25 C24 1.372(17) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
O2 C1 1.229(19) . ?
C2 C3 1.39(2) . ?
C2 C1 1.51(2) . ?
C4 C3 1.38(2) . ?
C4 H4 0.9500 . ?
C3 H3 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
Cu3 I3 Cu3 53.86(9) . 2 ?
Cu1 I4 Cu2 63.83(4) . . ?
Cu1 I4 Cu3 69.68(8) . 2 ?
Cu2 I4 Cu3 104.10(6) . 2 ?
Cu1 I4 Cu3 67.32(8) . . ?
Cu2 I4 Cu3 58.38(5) . . ?
Cu3 I4 Cu3 49.52(7) 2 . ?
Cu2 I1 Cu2 79.33(5) . 3_566 ?
Cu2 I1 Cu1 63.82(6) . . ?
Cu2 I1 Cu1 125.55(4) 3_566 . ?
O7 Tb1 O7 126.2(6) 2_654 . ?
O7 Tb1 O4 69.3(3) 2_654 . ?
O7 Tb1 O4 135.1(4) . . ?
O7 Tb1 O4 135.1(4) 2_654 2_654 ?
O7 Tb1 O4 69.3(3) . 2_654 ?
O4 Tb1 O4 133.9(5) . 2_654 ?
O7 Tb1 O6 81.1(5) 2_654 . ?
O7 Tb1 O6 66.3(4) . . ?
O4 Tb1 O6 77.3(5) . . ?
O4 Tb1 O6 134.6(3) 2_654 . ?
O7 Tb1 O6 66.3(4) 2_654 2_654 ?
O7 Tb1 O6 81.1(5) . 2_654 ?
O4 Tb1 O6 134.6(3) . 2_654 ?
O4 Tb1 O6 77.3(5) 2_654 2_654 ?
O6 Tb1 O6 103.9(12) . 2_654 ?
O7 Tb1 O5 80.8(6) 2_654 . ?
O7 Tb1 O5 138.1(4) . . ?
O4 Tb1 O5 81.1(4) . . ?
O4 Tb1 O5 69.4(4) 2_654 . ?
O6 Tb1 O5 155.7(4) . . ?
O6 Tb1 O5 83.4(8) 2_654 . ?
O7 Tb1 O5 138.1(4) 2_654 2_654 ?
O7 Tb1 O5 80.8(6) . 2_654 ?
O4 Tb1 O5 69.4(4) . 2_654 ?
O4 Tb1 O5 81.1(4) 2_654 2_654 ?
O6 Tb1 O5 83.4(8) . 2_654 ?
O6 Tb1 O5 155.7(4) 2_654 2_654 ?
O5 Tb1 O5 99.6(11) . 2_654 ?
Cu3 I2 Cu2 64.76(6) . . ?
I2 Cu2 I1 116.62(6) . . ?
I2 Cu2 I1 109.25(6) . 3_566 ?
I1 Cu2 I1 100.67(5) . 3_566 ?
I2 Cu2 I4 114.02(6) . . ?
I1 Cu2 I4 109.77(6) . . ?
I1 Cu2 I4 105.05(6) 3_566 . ?
I2 Cu2 Cu3 54.82(5) . . ?
I1 Cu2 Cu3 113.27(8) . . ?
I1 Cu2 Cu3 146.04(8) 3_566 . ?
I4 Cu2 Cu3 65.19(6) . . ?
I2 Cu2 Cu1 113.94(8) . . ?
I1 Cu2 Cu1 59.09(7) . . ?
I1 Cu2 Cu1 136.81(8) 3_566 . ?
I4 Cu2 Cu1 57.53(5) . . ?
Cu3 Cu2 Cu1 67.67(9) . . ?
Cu3 Cu3 I2 172.94(19) 2 . ?
Cu3 Cu3 I3 63.07(4) 2 . ?
I2 Cu3 I3 119.44(8) . . ?
Cu3 Cu3 Cu2 113.70(11) 2 . ?
I2 Cu3 Cu2 60.42(6) . . ?
I3 Cu3 Cu2 148.51(12) . . ?
Cu3 Cu3 I4 68.61(10) 2 2 ?
I2 Cu3 I4 115.36(10) . 2 ?
I3 Cu3 I4 105.98(8) . 2 ?
Cu2 Cu3 I4 100.77(8) . 2 ?
Cu3 Cu3 I4 61.87(11) 2 . ?
I2 Cu3 I4 111.15(9) . . ?
I3 Cu3 I4 101.76(8) . . ?
Cu2 Cu3 I4 56.44(6) . . ?
I4 Cu3 I4 100.76(7) 2 . ?
I4 Cu1 I4 111.59(13) . 2 ?
I4 Cu1 I1 108.98(3) . . ?
I4 Cu1 I1 107.78(3) 2 . ?
I4 Cu1 I1 107.78(3) . 2 ?
I4 Cu1 I1 108.98(3) 2 2 ?
I1 Cu1 I1 111.77(13) . 2 ?
I4 Cu1 Cu2 58.64(5) . . ?
I4 Cu1 Cu2 101.73(9) 2 . ?
I1 Cu1 Cu2 57.09(4) . . ?
I1 Cu1 Cu2 149.30(8) 2 . ?
I4 Cu1 Cu2 101.73(9) . 2 ?
I4 Cu1 Cu2 58.64(5) 2 2 ?
I1 Cu1 Cu2 149.30(8) . 2 ?
I1 Cu1 Cu2 57.09(4) 2 2 ?
Cu2 Cu1 Cu2 147.23(15) . 2 ?
C15 N2 C14 120.8(9) . . ?
C15 N2 C19 120.5(9) . . ?
C14 N2 C19 118.7(9) . . ?
C9 N1 C18 119.4(9) . . ?
C9 N1 C8 122.4(9) . . ?
C18 N1 C8 118.2(9) . . ?
C26 O4 Tb1 140.6(8) . . ?
C15 C16 C12 121.5(10) . . ?
C15 C16 H16 119.3 . . ?
C12 C16 H16 119.3 . . ?
C10 C11 C17 116.5(9) . . ?
C10 C11 C12 121.3(9) . . ?
C17 C11 C12 122.1(9) . . ?
C17 C18 N1 121.0(10) . . ?
C17 C18 H18 119.5 . . ?
N1 C18 H18 119.5 . . ?
C16 C12 C13 116.4(10) . . ?
C16 C12 C11 122.3(10) . . ?
C13 C12 C11 121.3(9) . . ?
C14 C13 C12 120.6(10) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 N2 120.6(10) . . ?
C13 C14 H14 119.7 . . ?
N2 C14 H14 119.7 . . ?
C18 C17 C11 121.5(10) . . ?
C18 C17 H17 119.3 . . ?
C11 C17 H17 119.3 . . ?
N2 C15 C16 120.1(10) . . ?
N2 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C9 C10 C11 120.8(10) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C22 C21 C20 121.3(10) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C4 C5 C6 118.0(11) . . ?
C4 C5 C8 123.5(11) . . ?
C6 C5 C8 118.5(10) . . ?
C21 C20 C25 117.5(10) . . ?
C21 C20 C19 120.2(10) . . ?
C25 C20 C19 122.3(10) . . ?
C20 C19 N2 111.4(9) . . ?
C20 C19 H19A 109.4 . . ?
N2 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
N2 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C5 C8 N1 114.7(9) . . ?
C5 C8 H8A 108.6 . . ?
N1 C8 H8A 108.6 . . ?
C5 C8 H8B 108.6 . . ?
N1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C7 C6 C5 120.3(11) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C21 C22 C23 120.0(10) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.8(10) . . ?
C22 C23 C26 120.5(10) . . ?
C24 C23 C26 119.6(10) . . ?
N1 C9 C10 120.7(10) . . ?
N1 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C6 C7 C2 120.7(12) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C24 C25 C20 122.0(11) . . ?
C24 C25 H25 119.0 . . ?
C20 C25 H25 119.0 . . ?
C25 C24 C23 119.3(11) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
O4 C26 O3 123.2(11) . . ?
O4 C26 C23 119.0(10) . . ?
O3 C26 C23 117.8(10) . . ?
C7 C2 C3 119.4(13) . . ?
C7 C2 C1 119.6(13) . . ?
C3 C2 C1 120.9(13) . . ?
C3 C4 C5 120.3(12) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C3 C2 121.2(13) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
O2 C1 O1 121.9(15) . . ?
O2 C1 C2 117.6(13) . . ?
O1 C1 C2 120.6(14) . . ?

_refine_diff_density_max         2.849
_refine_diff_density_min         -4.875
_refine_diff_density_rms         0.319



