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

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

data_1-Tb
_database_code_depnum_ccdc_archive 'CCDC 1476203'
_audit_update_record             
;
2016-07-07 deposited with the CCDC.
2016-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H26 N2 O8 Tb'
_chemical_formula_weight         845.62

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   21.8891(18)
_cell_length_b                   9.1070(8)
_cell_length_c                   32.038(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.121(2)
_cell_angle_gamma                90.00
_cell_volume                     5287.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9318
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.02

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1708
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26086
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_sigmaI/netI    0.1537
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.02
_reflns_number_total             9318
_reflns_number_gt                4677
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0088P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9318
_refine_ls_number_parameters     496
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C27 C -0.3074(4) 1.7254(8) 0.1574(3) 0.053(2) Uani 1 1 d . . .
C19 C 0.5713(4) -0.0923(7) 0.4164(3) 0.050(2) Uani 1 1 d . . .
O4 O 0.1043(3) 1.0817(6) 0.5487(2) 0.0780(19) Uani 1 1 d . . .
Tb1 Tb -0.01767(2) 0.79816(4) 0.444780(16) 0.04633(13) Uani 1 1 d . . .
O1W O -0.0032(3) 0.7088(7) 0.5214(2) 0.0577(14) Uani 1 1 d D . .
O6 O -0.0130(3) 1.0503(5) 0.4174(2) 0.0508(15) Uani 1 1 d . . .
C9 C 0.2957(4) 0.2094(8) 0.3962(3) 0.053(2) Uani 1 1 d . . .
H9 H 0.3067 0.3099 0.3956 0.064 Uiso 1 1 calc R . .
O2 O 0.0506(3) 0.5658(5) 0.4625(2) 0.0599(16) Uani 1 1 d . . .
C7 C 0.2017(4) 0.2841(8) 0.4149(3) 0.052(2) Uani 1 1 d . . .
O5 O -0.0957(3) 0.8946(5) 0.3605(2) 0.0730(18) Uani 1 1 d . . .
C36 C -0.0750(4) 1.2840(9) 0.3447(3) 0.066(2) Uani 1 1 d . . .
H36 H -0.0295 1.3049 0.3756 0.079 Uiso 1 1 calc R . .
N1 N 0.3502(3) -0.1595(6) 0.3753(3) 0.057(2) Uani 1 1 d . . .
O3 O 0.0962(3) 0.8780(6) 0.5069(2) 0.0670(17) Uani 1 1 d . . .
O1 O 0.0473(3) 0.7182(5) 0.4071(2) 0.0755(18) Uani 1 1 d . . .
C39 C -0.0676(5) 1.0229(8) 0.3733(3) 0.050(2) Uani 1 1 d . . .
C25 C 0.2081(4) 1.0136(8) 0.5466(3) 0.045(2) Uani 1 1 d . . .
C20 C 0.3529(4) 1.0696(8) 0.5729(3) 0.057(2) Uani 1 1 d . . .
C2 C 0.1186(4) 0.4912(8) 0.4279(3) 0.051(2) Uani 1 1 d . . .
C6 C 0.1859(4) 0.2658(7) 0.4498(3) 0.057(2) Uani 1 1 d . . .
H6 H 0.2041 0.1810 0.4707 0.068 Uiso 1 1 calc R . .
C13 C 0.3172(4) -0.0467(8) 0.3877(3) 0.056(2) Uani 1 1 d . . .
C38 C -0.1029(5) 1.1444(9) 0.3347(3) 0.055(2) Uani 1 1 d . . .
C16 C 0.4815(4) -0.1016(7) 0.4394(3) 0.054(2) Uani 1 1 d . . .
H16 H 0.4716 -0.0926 0.4646 0.065 Uiso 1 1 calc R . .
C32 C -0.2231(4) 1.4921(8) 0.2251(3) 0.054(2) Uani 1 1 d . . .
C12 C 0.2662(4) -0.0850(8) 0.3989(3) 0.059(2) Uani 1 1 d . . .
H12 H 0.2565 -0.1856 0.4007 0.071 Uiso 1 1 calc R . .
C1 C 0.0697(4) 0.6001(9) 0.4318(3) 0.058(2) Uani 1 1 d . . .
C11 C 0.3327(4) 0.1004(8) 0.3874(3) 0.057(2) Uani 1 1 d . . .
H11 H 0.3688 0.1282 0.3812 0.069 Uiso 1 1 calc R . .
C35 C -0.2022(5) 1.2322(9) 0.2510(4) 0.086(3) Uani 1 1 d . . .
H35 H -0.2446 1.2085 0.2187 0.103 Uiso 1 1 calc R . .
C22 C 0.3078(4) 0.9514(7) 0.5395(3) 0.061(2) Uani 1 1 d . . .
H22 H 0.3271 0.8902 0.5255 0.073 Uiso 1 1 calc R . .
O7 O -0.1135(4) 0.6217(7) 0.4051(3) 0.101(3) Uani 1 1 d U . .
C14 C 0.4245(4) -0.1406(8) 0.3896(3) 0.053(2) Uani 1 1 d . . .
C33 C -0.1784(5) 1.3732(9) 0.2615(3) 0.061(3) Uani 1 1 d . . .
C10 C 0.2289(4) 0.0250(8) 0.4075(3) 0.058(2) Uani 1 1 d . . .
H10 H 0.1935 -0.0019 0.4145 0.069 Uiso 1 1 calc R . .
C34 C -0.1140(5) 1.3974(8) 0.3089(3) 0.072(3) Uani 1 1 d . . .
H34 H -0.0952 1.4947 0.3177 0.086 Uiso 1 1 calc R . .
C31 C -0.2968(5) 1.4773(8) 0.1871(3) 0.063(3) Uani 1 1 d . . .
H31 H -0.3202 1.3856 0.1831 0.075 Uiso 1 1 calc R . .
C8 C 0.2438(4) 0.1722(8) 0.4058(3) 0.052(2) Uani 1 1 d . . .
C26 C 0.1316(4) 0.9894(9) 0.5342(3) 0.054(2) Uani 1 1 d . . .
C4 C 0.1438(4) 0.3671(8) 0.4563(3) 0.055(2) Uani 1 1 d . . .
H4 H 0.1328 0.3490 0.4806 0.066 Uiso 1 1 calc R . .
C21 C 0.3228(4) 1.1585(8) 0.5916(3) 0.063(3) Uani 1 1 d . . .
H21 H 0.3502 1.2393 0.6127 0.076 Uiso 1 1 calc R . .
C23 C 0.2514(4) 1.1297(8) 0.5795(3) 0.065(3) Uani 1 1 d . . .
H23 H 0.2319 1.1894 0.5937 0.078 Uiso 1 1 calc R . .
C3 C 0.1367(4) 0.5135(8) 0.3945(4) 0.067(3) Uani 1 1 d . . .
H3 H 0.1205 0.6018 0.3755 0.080 Uiso 1 1 calc R . .
C29 C -0.3375(4) 1.5894(8) 0.1549(3) 0.063(3) Uani 1 1 d . . .
H29 H -0.3884 1.5733 0.1299 0.076 Uiso 1 1 calc R . .
C24 C 0.2357(4) 0.9244(7) 0.5272(3) 0.053(2) Uani 1 1 d . . .
H24 H 0.2072 0.8453 0.5056 0.064 Uiso 1 1 calc R . .
C30 C -0.1929(4) 1.6298(9) 0.2270(3) 0.074(3) Uani 1 1 d . . .
H30 H -0.1419 1.6447 0.2519 0.088 Uiso 1 1 calc R . .
C17 C 0.5136(4) -0.1350(8) 0.3664(3) 0.072(3) Uani 1 1 d . . .
H17 H 0.5239 -0.1479 0.3415 0.086 Uiso 1 1 calc R . .
C5 C 0.1779(5) 0.4142(9) 0.3860(4) 0.079(3) Uani 1 1 d . . .
H5 H 0.1892 0.4339 0.3620 0.095 Uiso 1 1 calc R . .
C28 C -0.2329(4) 1.7466(7) 0.1946(3) 0.069(3) Uani 1 1 d . . .
H28 H -0.2098 1.8381 0.1978 0.083 Uiso 1 1 calc R . .
C37 C -0.1653(5) 1.1198(9) 0.2871(4) 0.089(3) Uani 1 1 d . . .
H37 H -0.1842 1.0228 0.2783 0.107 Uiso 1 1 calc R . .
C15 C 0.4406(4) -0.1582(9) 0.3538(3) 0.073(3) Uani 1 1 d . . .
H15 H 0.4026 -0.1860 0.3204 0.088 Uiso 1 1 calc R . .
C18 C 0.5535(4) -0.0760(8) 0.4515(3) 0.055(2) Uani 1 1 d . . .
H18 H 0.5910 -0.0466 0.4849 0.067 Uiso 1 1 calc R . .
N2 N -0.2115(6) 0.4840(12) 0.3718(5) 0.126(4) Uani 1 1 d DU . .
C40A C -0.1673(13) 0.594(2) 0.3680(12) 0.090(8) Uani 0.50(3) 1 d PDU A 1
C40B C -0.1422(12) 0.523(3) 0.4128(11) 0.092(9) Uani 0.50(3) 1 d PU A 2
C41 C -0.2753(9) 0.5141(15) 0.3215(6) 0.175(6) Uani 1 1 d U A 2
C42 C -0.2157(9) 0.3658(19) 0.3991(7) 0.228(9) Uani 1 1 d U A 2
H1W H -0.030(3) 0.641(4) 0.520(2) 0.03(2) Uiso 1 1 d D . .
H2W H 0.011(6) 0.763(9) 0.547(3) 0.22(7) Uiso 1 1 d 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
C27 C29 1.384(9) . ?
C27 C28 1.391(9) . ?
C27 N1 1.405(8) 2_575 ?
C19 C18 1.390(10) . ?
C19 C17 1.429(10) . ?
C19 C20 1.507(9) 3_666 ?
O4 C26 1.260(9) . ?
O4 Tb1 2.299(5) 3_576 ?
Tb1 O3 2.267(5) . ?
Tb1 O4 2.299(5) 3_576 ?
Tb1 O7 2.368(6) . ?
Tb1 O5 2.408(5) . ?
Tb1 O1 2.435(5) . ?
Tb1 O1W 2.432(6) . ?
Tb1 O2 2.466(4) . ?
Tb1 O6 2.480(4) . ?
Tb1 C39 2.797(8) . ?
Tb1 C1 2.826(8) . ?
O1W H1W 0.832(19) . ?
O1W H2W 0.86(2) . ?
O6 C39 1.262(8) . ?
C9 C8 1.377(9) . ?
C9 C11 1.406(9) . ?
C9 H9 0.9500 . ?
O2 C1 1.307(8) . ?
C7 C6 1.353(9) . ?
C7 C5 1.411(10) . ?
C7 C8 1.508(9) . ?
O5 C39 1.276(8) . ?
C36 C38 1.368(9) . ?
C36 C34 1.418(10) . ?
C36 H36 0.9500 . ?
N1 C27 1.405(8) 2_535 ?
N1 C14 1.431(8) . ?
N1 C13 1.433(8) . ?
O3 C26 1.278(9) . ?
O1 C1 1.260(8) . ?
C39 C38 1.509(10) . ?
C25 C24 1.355(9) . ?
C25 C23 1.416(9) . ?
C25 C26 1.505(9) . ?
C20 C21 1.377(9) . ?
C20 C22 1.446(9) . ?
C20 C19 1.507(9) 3_666 ?
C2 C3 1.348(10) . ?
C2 C4 1.358(9) . ?
C2 C1 1.513(10) . ?
C6 C4 1.400(9) . ?
C6 H6 0.9500 . ?
C13 C11 1.384(9) . ?
C13 C12 1.396(9) . ?
C38 C37 1.379(10) . ?
C16 C14 1.411(10) . ?
C16 C18 1.415(9) . ?
C16 H16 0.9500 . ?
C32 C31 1.378(9) . ?
C32 C30 1.402(9) . ?
C32 C33 1.487(10) . ?
C12 C10 1.415(9) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C35 C33 1.355(9) . ?
C35 C37 1.410(10) . ?
C35 H35 0.9500 . ?
C22 C24 1.418(9) . ?
C22 H22 0.9500 . ?
O7 C40A 1.14(3) . ?
O7 C40B 1.20(3) . ?
C14 C15 1.387(10) . ?
C33 C34 1.393(10) . ?
C10 C8 1.388(9) . ?
C10 H10 0.9500 . ?
C34 H34 0.9500 . ?
C31 C29 1.367(9) . ?
C31 H31 0.9500 . ?
C4 H4 0.9500 . ?
C21 C23 1.408(9) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C3 C5 1.408(9) . ?
C3 H3 0.9500 . ?
C29 H29 0.9500 . ?
C24 H24 0.9500 . ?
C30 C28 1.398(9) . ?
C30 H30 0.9500 . ?
C17 C15 1.428(9) . ?
C17 H17 0.9500 . ?
C5 H5 0.9500 . ?
C28 H28 0.9500 . ?
C37 H37 0.9500 . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
N2 C40B 1.38(2) . ?
N2 C42 1.422(16) . ?
N2 C40A 1.448(16) . ?
N2 C41 1.449(15) . ?

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
C29 C27 C28 117.8(7) . . ?
C29 C27 N1 121.9(6) . 2_575 ?
C28 C27 N1 120.4(7) . 2_575 ?
C18 C19 C17 117.7(7) . . ?
C18 C19 C20 124.9(8) . 3_666 ?
C17 C19 C20 117.5(8) . 3_666 ?
C26 O4 Tb1 159.4(6) . 3_576 ?
O3 Tb1 O4 109.0(2) . 3_576 ?
O3 Tb1 O7 153.7(2) . . ?
O4 Tb1 O7 81.0(2) 3_576 . ?
O3 Tb1 O5 127.30(18) . . ?
O4 Tb1 O5 80.0(2) 3_576 . ?
O7 Tb1 O5 77.7(3) . . ?
O3 Tb1 O1 82.6(2) . . ?
O4 Tb1 O1 158.2(2) 3_576 . ?
O7 Tb1 O1 96.8(2) . . ?
O5 Tb1 O1 78.34(18) . . ?
O3 Tb1 O1W 76.4(2) . . ?
O4 Tb1 O1W 73.4(2) 3_576 . ?
O7 Tb1 O1W 83.7(3) . . ?
O5 Tb1 O1W 149.52(19) . . ?
O1 Tb1 O1W 128.21(18) . . ?
O3 Tb1 O2 81.21(18) . . ?
O4 Tb1 O2 144.25(19) 3_576 . ?
O7 Tb1 O2 77.4(2) . . ?
O5 Tb1 O2 121.90(18) . . ?
O1 Tb1 O2 53.92(17) . . ?
O1W Tb1 O2 76.19(19) . . ?
O3 Tb1 O6 76.72(17) . . ?
O4 Tb1 O6 77.96(17) 3_576 . ?
O7 Tb1 O6 129.6(2) . . ?
O5 Tb1 O6 53.84(16) . . ?
O1 Tb1 O6 87.15(16) . . ?
O1W Tb1 O6 131.2(2) . . ?
O2 Tb1 O6 137.40(17) . . ?
O3 Tb1 C39 102.5(2) . . ?
O4 Tb1 C39 76.3(2) 3_576 . ?
O7 Tb1 C39 103.6(3) . . ?
O5 Tb1 C39 27.08(18) . . ?
O1 Tb1 C39 83.2(2) . . ?
O1W Tb1 C39 147.3(2) . . ?
O2 Tb1 C39 136.4(2) . . ?
O6 Tb1 C39 26.83(17) . . ?
O3 Tb1 C1 80.3(2) . . ?
O4 Tb1 C1 168.2(2) 3_576 . ?
O7 Tb1 C1 87.5(2) . . ?
O5 Tb1 C1 100.4(2) . . ?
O1 Tb1 C1 26.41(19) . . ?
O1W Tb1 C1 102.7(2) . . ?
O2 Tb1 C1 27.53(18) . . ?
O6 Tb1 C1 111.9(2) . . ?
C39 Tb1 C1 109.4(2) . . ?
Tb1 O1W H1W 119(4) . . ?
Tb1 O1W H2W 123(6) . . ?
H1W O1W H2W 111(5) . . ?
C39 O6 Tb1 90.7(4) . . ?
C8 C9 C11 120.9(7) . . ?
C8 C9 H9 119.6 . . ?
C11 C9 H9 119.6 . . ?
C1 O2 Tb1 91.7(4) . . ?
C6 C7 C5 118.3(7) . . ?
C6 C7 C8 122.9(7) . . ?
C5 C7 C8 118.8(8) . . ?
C39 O5 Tb1 93.7(5) . . ?
C38 C36 C34 120.1(8) . . ?
C38 C36 H36 119.9 . . ?
C34 C36 H36 119.9 . . ?
C27 N1 C14 119.4(6) 2_535 . ?
C27 N1 C13 120.9(6) 2_535 . ?
C14 N1 C13 118.9(6) . . ?
C26 O3 Tb1 143.2(5) . . ?
C1 O1 Tb1 94.3(5) . . ?
O6 C39 O5 121.5(7) . . ?
O6 C39 C38 120.0(7) . . ?
O5 C39 C38 118.5(8) . . ?
O6 C39 Tb1 62.5(4) . . ?
O5 C39 Tb1 59.2(4) . . ?
C38 C39 Tb1 173.1(6) . . ?
C24 C25 C23 120.3(7) . . ?
C24 C25 C26 120.5(7) . . ?
C23 C25 C26 119.2(7) . . ?
C21 C20 C22 117.7(7) . . ?
C21 C20 C19 123.7(7) . 3_666 ?
C22 C20 C19 118.6(7) . 3_666 ?
C3 C2 C4 117.7(7) . . ?
C3 C2 C1 120.1(7) . . ?
C4 C2 C1 122.1(8) . . ?
C7 C6 C4 122.4(7) . . ?
C7 C6 H6 118.8 . . ?
C4 C6 H6 118.8 . . ?
C11 C13 C12 118.6(7) . . ?
C11 C13 N1 122.0(7) . . ?
C12 C13 N1 119.4(7) . . ?
C36 C38 C37 116.3(8) . . ?
C36 C38 C39 122.3(8) . . ?
C37 C38 C39 121.4(8) . . ?
C14 C16 C18 119.7(8) . . ?
C14 C16 H16 120.1 . . ?
C18 C16 H16 120.1 . . ?
C31 C32 C30 114.5(7) . . ?
C31 C32 C33 123.4(7) . . ?
C30 C32 C33 122.1(8) . . ?
C13 C12 C10 120.4(7) . . ?
C13 C12 H12 119.8 . . ?
C10 C12 H12 119.8 . . ?
O1 C1 O2 120.0(7) . . ?
O1 C1 C2 123.6(8) . . ?
O2 C1 C2 116.4(7) . . ?
O1 C1 Tb1 59.3(4) . . ?
O2 C1 Tb1 60.7(4) . . ?
C2 C1 Tb1 176.7(6) . . ?
C13 C11 C9 120.7(7) . . ?
C13 C11 H11 119.6 . . ?
C9 C11 H11 119.6 . . ?
C33 C35 C37 121.4(9) . . ?
C33 C35 H35 119.3 . . ?
C37 C35 H35 119.3 . . ?
C24 C22 C20 121.7(7) . . ?
C24 C22 H22 119.1 . . ?
C20 C22 H22 119.1 . . ?
C40A O7 C40B 72.3(14) . . ?
C40A O7 Tb1 142.9(12) . . ?
C40B O7 Tb1 143.7(15) . . ?
C15 C14 C16 119.3(7) . . ?
C15 C14 N1 119.5(7) . . ?
C16 C14 N1 121.3(8) . . ?
C35 C33 C34 115.7(8) . . ?
C35 C33 C32 120.2(8) . . ?
C34 C33 C32 123.9(8) . . ?
C8 C10 C12 120.2(7) . . ?
C8 C10 H10 119.9 . . ?
C12 C10 H10 119.9 . . ?
C33 C34 C36 123.2(8) . . ?
C33 C34 H34 118.4 . . ?
C36 C34 H34 118.4 . . ?
C29 C31 C32 122.6(7) . . ?
C29 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C9 C8 C10 119.2(7) . . ?
C9 C8 C7 123.2(7) . . ?
C10 C8 C7 117.6(8) . . ?
O4 C26 O3 123.5(7) . . ?
O4 C26 C25 119.4(8) . . ?
O3 C26 C25 117.0(8) . . ?
C2 C4 C6 120.3(8) . . ?
C2 C4 H4 119.9 . . ?
C6 C4 H4 119.9 . . ?
C20 C21 C23 120.0(7) . . ?
C20 C21 H21 120.0 . . ?
C23 C21 H21 120.0 . . ?
C21 C23 C25 121.3(7) . . ?
C21 C23 H23 119.3 . . ?
C25 C23 H23 119.3 . . ?
C2 C3 C5 124.2(8) . . ?
C2 C3 H3 117.9 . . ?
C5 C3 H3 117.9 . . ?
C31 C29 C27 122.4(7) . . ?
C31 C29 H29 118.8 . . ?
C27 C29 H29 118.8 . . ?
C25 C24 C22 118.8(7) . . ?
C25 C24 H24 120.6 . . ?
C22 C24 H24 120.6 . . ?
C28 C30 C32 124.4(7) . . ?
C28 C30 H30 117.8 . . ?
C32 C30 H30 117.8 . . ?
C19 C17 C15 120.1(8) . . ?
C19 C17 H17 119.9 . . ?
C15 C17 H17 119.9 . . ?
C3 C5 C7 116.9(8) . . ?
C3 C5 H5 121.5 . . ?
C7 C5 H5 121.5 . . ?
C27 C28 C30 118.3(7) . . ?
C27 C28 H28 120.8 . . ?
C30 C28 H28 120.8 . . ?
C38 C37 C35 123.1(8) . . ?
C38 C37 H37 118.5 . . ?
C35 C37 H37 118.5 . . ?
C14 C15 C17 120.9(8) . . ?
C14 C15 H15 119.5 . . ?
C17 C15 H15 119.5 . . ?
C19 C18 C16 122.3(8) . . ?
C19 C18 H18 118.9 . . ?
C16 C18 H18 118.9 . . ?
C40B N2 C42 91.4(18) . . ?
C40B N2 C40A 58.2(12) . . ?
C42 N2 C40A 148.7(18) . . ?
C40B N2 C41 150.0(18) . . ?
C42 N2 C41 118.3(12) . . ?
C40A N2 C41 92.7(17) . . ?
O7 C40A N2 114(2) . . ?
O7 C40B N2 115(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.095
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 1.000 -0.017 0.250 253 58 ' '
2 0.500 0.393 0.280 1595 371 ' '
3 1.000 -0.022 0.750 253 57 ' '
_platon_squeeze_details          
;
The unit cell contains 8 water molecules, 4 DMF molecules, and 6 cyclohexanol
 molecules which have been treated as a diffuse contribution
 to the overall sacttering without specific atom positions 
 by SQUEEZE/PLATON.
;


#===END 
