# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_Gd
_audit_block_doi                 10.5517/cc14fbkg
_database_code_depnum_ccdc_archive 'CCDC 1055505'
_audit_update_record             
;
2015-10-08 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H109 Gd N24 O50'
_chemical_formula_weight         1907.78

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   21.6813(12)
_cell_length_b                   12.3043(7)
_cell_length_c                   16.4327(16)
_cell_angle_alpha                90
_cell_angle_beta                 119.8940(10)
_cell_angle_gamma                90
_cell_volume                     3800.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             1986
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.997
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15794
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.429
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             3537
_reflns_number_gt                3307
_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.
;
# 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 0.002 -0.026 0.000 1127 431 ' '
2 0.500 0.000 0.500 115 29 ' '
3 1.000 0.500 0.500 115 29 ' '
_platon_squeeze_details          
;
;
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0846P)²+11.6701P] 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         3537
_refine_ls_number_parameters     248
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1400
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.4835(8) 0.4275(7) 0.3556(7) 0.111(4) Uani 0.5 1 d . . P . .
O2W O 0.4201(5) 0.3484(7) 0.4623(8) 0.082(3) Uani 0.5 1 d . . P . .
O3W O 0.3880(5) 0.4300(8) 0.3923(12) 0.161(7) Uani 0.5 1 d . . P . .
O4W O 0.4657(9) 0.3500(8) 0.5602(12) 0.126(5) Uani 0.5 1 d . . P . .
Gd1 Gd 0.5000 0.5000 0.5000 0.03916(19) Uani 1 4 d S T P . .
C1 C 0.5224(3) 0.1548(4) 0.2744(5) 0.0676(16) Uani 1 1 d . . . . .
C2 C 0.5664(5) 0.0000 0.2408(6) 0.059(2) Uani 1 2 d S T P . .
C3 C 0.4839(5) 0.0000 0.1793(5) 0.0571(19) Uani 1 2 d DS T P . .
C4 C 0.3938(4) 0.1438(5) 0.1667(5) 0.0768(18) Uani 1 1 d . . . . .
H4A H 0.3974 0.2225 0.1773 0.092 Uiso 1 1 calc R U . . .
H4B H 0.3711 0.1317 0.0989 0.092 Uiso 1 1 calc R U . . .
C5 C 0.3293(3) 0.1539(4) 0.2549(4) 0.0575(14) Uani 1 1 d . . . . .
C6 C 0.3074(4) 0.0000 0.1616(5) 0.0571(19) Uani 1 2 d S T P . .
C7 C 0.2562(3) 0.0000 0.2030(6) 0.061(2) Uani 1 2 d DS T P . .
C8 C 0.2396(4) 0.1424(5) 0.3044(5) 0.0713(17) Uani 1 1 d . . . . .
H8A H 0.2463 0.2214 0.3098 0.086 Uiso 1 1 calc R U . . .
H8B H 0.1887 0.1283 0.2634 0.086 Uiso 1 1 calc R U . . .
C9 C 0.3029(3) 0.1561(4) 0.4760(5) 0.0646(15) Uani 1 1 d . . . . .
C10 C 0.2319(4) 0.0000 0.4126(7) 0.063(2) Uani 1 2 d DS T P . .
C11 C 0.2699(4) 0.0000 0.5222(7) 0.057(2) Uani 1 2 d S T P . .
C12 C 0.3467(3) 0.1407(4) 0.6446(5) 0.0645(15) Uani 1 1 d . . . . .
H12A H 0.3177 0.1248 0.6737 0.077 Uiso 1 1 calc R U . . .
H12B H 0.3496 0.2199 0.6411 0.077 Uiso 1 1 calc R U . . .
C13 C 0.5970(7) 0.0000 0.1829(10) 0.102(4) Uani 1 2 d S T P . .
H13A H 0.5850 0.0671 0.1472 0.153 Uiso 0.5 1 calc R U P . .
H13B H 0.6483 -0.0058 0.2214 0.153 Uiso 0.5 1 calc R U P . .
H13C H 0.5789 -0.0613 0.1401 0.153 Uiso 0.5 1 calc R U P . .
C14 C 0.2723(8) 0.0000 0.0636(9) 0.139(6) Uani 1 2 d S T P . .
H14A H 0.2453 0.0668 0.0401 0.209 Uiso 0.5 1 calc R U P . .
H14B H 0.3069 -0.0051 0.0428 0.209 Uiso 0.5 1 calc R U P . .
H14C H 0.2402 -0.0617 0.0398 0.209 Uiso 0.5 1 calc R U P . .
C15 C 0.2196(12) 0.0000 0.5533(15) 0.190(9) Uani 1 2 d S T P . .
H15A H 0.1918 -0.0664 0.5330 0.285 Uiso 0.5 1 calc R U P . .
H15B H 0.2443 0.0042 0.6213 0.285 Uiso 0.5 1 calc R U P . .
H15C H 0.1882 0.0622 0.5270 0.285 Uiso 0.25 1 calc R U P . .
N1 N 0.5828(3) 0.0987(3) 0.2959(4) 0.0595(12) Uani 1 1 d . . . . .
N2 N 0.4651(3) 0.0987(3) 0.2111(4) 0.0615(12) Uani 1 1 d . . . . .
N3 N 0.3486(2) 0.0987(3) 0.2000(4) 0.0596(12) Uani 1 1 d . . . . .
N4 N 0.2781(2) 0.0980(3) 0.2610(4) 0.0610(12) Uani 1 1 d . . . . .
N5 N 0.2612(3) 0.0987(4) 0.3956(4) 0.0635(12) Uani 1 1 d . . . . .
N6 N 0.3116(3) 0.0983(3) 0.5519(4) 0.0603(12) Uani 1 1 d . . . . .
O1 O 0.5211(3) 0.2441(4) 0.3058(5) 0.118(2) Uani 1 1 d . . . . .
O2 O 0.3529(3) 0.2423(3) 0.2913(3) 0.0812(13) Uani 1 1 d . . . . .
O3 O 0.3263(3) 0.2478(3) 0.4798(4) 0.0933(16) Uani 1 1 d . . . . .
O4 O 0.4589(7) 0.0000 0.0793(5) 0.185(6) Uani 1 2 d DS T P . .
H4 H 0.4708 -0.0576 0.0647 0.277 Uiso 0.5 1 calc R U P . .
O5 O 0.1819(4) 0.0000 0.1300(10) 0.221(7) Uani 1 2 d DS T P . .
H5 H 0.1564 0.0045 0.1544 0.331 Uiso 0.5 1 calc R U P . .
O6 O 0.1546(4) 0.0000 0.3639(10) 0.226(8) Uani 1 2 d DS T P . .
H6 H 0.1389 0.0000 0.3063 0.339 Uiso 1 2 calc R U P . .


_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
O1W O4W 1.587(19) 2_656 ?
O1W O1W 1.783(17) 6_565 ?
O1W Gd1 2.388(9) . ?
O2W O4W 1.407(17) . ?
O2W O3W 1.420(16) . ?
O2W Gd1 2.408(8) . ?
O3W O3W 1.723(19) 6_565 ?
O3W Gd1 2.342(9) . ?
O4W O1W 1.587(19) 2_656 ?
O4W Gd1 2.381(9) . ?
Gd1 O3W 2.342(9) 5_666 ?
Gd1 O3W 2.342(9) 6_565 ?
Gd1 O3W 2.342(9) 2_656 ?
Gd1 O4W 2.381(9) 6_565 ?
Gd1 O4W 2.381(9) 2_656 ?
Gd1 O4W 2.381(9) 5_666 ?
Gd1 O1W 2.388(9) 5_666 ?
Gd1 O1W 2.388(9) 2_656 ?
Gd1 O1W 2.388(9) 6_565 ?
C1 O1 1.220(7) . ?
C1 N2 1.346(8) . ?
C1 N1 1.362(7) . ?
C2 C13 1.407(13) . ?
C2 N1 1.449(6) 6 ?
C2 N1 1.449(6) . ?
C2 C3 1.555(12) . ?
C3 O4 1.451(2) . ?
C3 N2 1.458(6) 6 ?
C3 N2 1.458(6) . ?
C4 N3 1.451(8) . ?
C4 N2 1.451(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 O2 1.223(7) . ?
C5 N3 1.350(8) . ?
C5 N4 1.353(7) . ?
C6 C14 1.397(14) . ?
C6 N3 1.452(6) 6 ?
C6 N3 1.452(6) . ?
C6 C7 1.565(12) . ?
C7 O5 1.452(2) . ?
C7 N4 1.462(6) 6 ?
C7 N4 1.462(6) . ?
C8 N5 1.433(8) . ?
C8 N4 1.448(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 O3 1.226(7) . ?
C9 N6 1.366(8) . ?
C9 N5 1.368(8) . ?
C10 O6 1.453(2) . ?
C10 N5 1.461(6) 6 ?
C10 N5 1.461(6) . ?
C10 C11 1.562(13) . ?
C11 C15 1.42(2) . ?
C11 N6 1.441(6) . ?
C11 N6 1.441(6) 6 ?
C12 N6 1.419(8) . ?
C12 N1 1.440(7) 2_656 ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
N1 C12 1.440(7) 2_656 ?
O4 H4 0.8300 . ?
O5 H5 0.8300 . ?
O6 H6 0.8300 . ?

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
O4W O1W O1W 127.0(6) 2_656 6_565 ?
O4W O1W Gd1 70.3(5) 2_656 . ?
O1W O1W Gd1 68.1(2) 6_565 . ?
O4W O2W O3W 134.2(9) . . ?
O4W O2W Gd1 71.9(5) . . ?
O3W O2W Gd1 70.1(5) . . ?
O2W O3W O3W 135.0(6) . 6_565 ?
O2W O3W Gd1 75.1(5) . . ?
O3W O3W Gd1 68.4(2) 6_565 . ?
O2W O4W O1W 142.4(9) . 2_656 ?
O2W O4W Gd1 74.0(5) . . ?
O1W O4W Gd1 70.8(5) 2_656 . ?
O3W Gd1 O3W 136.8(5) 5_666 6_565 ?
O3W Gd1 O3W 43.2(5) 5_666 2_656 ?
O3W Gd1 O3W 180.0 6_565 2_656 ?
O3W Gd1 O3W 180.0 5_666 . ?
O3W Gd1 O3W 43.2(5) 6_565 . ?
O3W Gd1 O3W 136.8(5) 2_656 . ?
O3W Gd1 O4W 113.1(6) 5_666 . ?
O3W Gd1 O4W 100.3(6) 6_565 . ?
O3W Gd1 O4W 79.7(6) 2_656 . ?
O3W Gd1 O4W 66.9(6) . . ?
O3W Gd1 O4W 79.7(6) 5_666 6_565 ?
O3W Gd1 O4W 66.9(6) 6_565 6_565 ?
O3W Gd1 O4W 113.1(6) 2_656 6_565 ?
O3W Gd1 O4W 100.3(6) . 6_565 ?
O4W Gd1 O4W 101.7(6) . 6_565 ?
O3W Gd1 O4W 100.3(6) 5_666 2_656 ?
O3W Gd1 O4W 113.1(6) 6_565 2_656 ?
O3W Gd1 O4W 66.9(6) 2_656 2_656 ?
O3W Gd1 O4W 79.7(6) . 2_656 ?
O4W Gd1 O4W 78.3(6) . 2_656 ?
O4W Gd1 O4W 180.0 6_565 2_656 ?
O3W Gd1 O4W 66.9(6) 5_666 5_666 ?
O3W Gd1 O4W 79.7(6) 6_565 5_666 ?
O3W Gd1 O4W 100.3(6) 2_656 5_666 ?
O3W Gd1 O4W 113.1(6) . 5_666 ?
O4W Gd1 O4W 180.0 . 5_666 ?
O4W Gd1 O4W 78.3(6) 6_565 5_666 ?
O4W Gd1 O4W 101.7(6) 2_656 5_666 ?
O3W Gd1 O1W 118.2(6) 5_666 . ?
O3W Gd1 O1W 78.5(6) 6_565 . ?
O3W Gd1 O1W 101.5(6) 2_656 . ?
O3W Gd1 O1W 61.8(6) . . ?
O4W Gd1 O1W 101.5(4) . . ?
O4W Gd1 O1W 141.1(5) 6_565 . ?
O4W Gd1 O1W 38.9(5) 2_656 . ?
O4W Gd1 O1W 78.5(4) 5_666 . ?
O3W Gd1 O1W 61.8(6) 5_666 5_666 ?
O3W Gd1 O1W 101.5(6) 6_565 5_666 ?
O3W Gd1 O1W 78.5(6) 2_656 5_666 ?
O3W Gd1 O1W 118.2(6) . 5_666 ?
O4W Gd1 O1W 78.5(4) . 5_666 ?
O4W Gd1 O1W 38.9(5) 6_565 5_666 ?
O4W Gd1 O1W 141.1(5) 2_656 5_666 ?
O4W Gd1 O1W 101.5(4) 5_666 5_666 ?
O1W Gd1 O1W 180.0(8) . 5_666 ?
O3W Gd1 O1W 78.5(6) 5_666 2_656 ?
O3W Gd1 O1W 118.2(6) 6_565 2_656 ?
O3W Gd1 O1W 61.8(6) 2_656 2_656 ?
O3W Gd1 O1W 101.5(6) . 2_656 ?
O4W Gd1 O1W 38.9(5) . 2_656 ?
O4W Gd1 O1W 78.5(4) 6_565 2_656 ?
O4W Gd1 O1W 101.5(4) 2_656 2_656 ?
O4W Gd1 O1W 141.1(5) 5_666 2_656 ?
O1W Gd1 O1W 136.2(4) . 2_656 ?
O1W Gd1 O1W 43.8(4) 5_666 2_656 ?
O3W Gd1 O1W 101.5(6) 5_666 6_565 ?
O3W Gd1 O1W 61.8(6) 6_565 6_565 ?
O3W Gd1 O1W 118.2(6) 2_656 6_565 ?
O3W Gd1 O1W 78.5(6) . 6_565 ?
O4W Gd1 O1W 141.1(5) . 6_565 ?
O4W Gd1 O1W 101.5(4) 6_565 6_565 ?
O4W Gd1 O1W 78.5(4) 2_656 6_565 ?
O4W Gd1 O1W 38.9(5) 5_666 6_565 ?
O1W Gd1 O1W 43.8(4) . 6_565 ?
O1W Gd1 O1W 136.2(4) 5_666 6_565 ?
O1W Gd1 O1W 180.0 2_656 6_565 ?
O1 C1 N2 125.6(6) . . ?
O1 C1 N1 124.7(6) . . ?
N2 C1 N1 109.7(5) . . ?
C13 C2 N1 111.8(4) . 6 ?
C13 C2 N1 111.8(4) . . ?
N1 C2 N1 113.8(7) 6 . ?
C13 C2 C3 109.8(8) . . ?
N1 C2 C3 104.5(4) 6 . ?
N1 C2 C3 104.5(4) . . ?
O4 C3 N2 113.1(4) . 6 ?
O4 C3 N2 113.1(4) . . ?
N2 C3 N2 112.9(6) 6 . ?
O4 C3 C2 113.3(8) . . ?
N2 C3 C2 101.7(4) 6 . ?
N2 C3 C2 101.7(4) . . ?
N3 C4 N2 114.6(5) . . ?
N3 C4 H4A 108.6 . . ?
N2 C4 H4A 108.6 . . ?
N3 C4 H4B 108.6 . . ?
N2 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
O2 C5 N3 125.5(6) . . ?
O2 C5 N4 125.0(6) . . ?
N3 C5 N4 109.4(5) . . ?
C14 C6 N3 111.4(5) . 6 ?
C14 C6 N3 111.4(5) . . ?
N3 C6 N3 113.5(6) 6 . ?
C14 C6 C7 113.8(9) . . ?
N3 C6 C7 103.1(5) 6 . ?
N3 C6 C7 103.1(5) . . ?
O5 C7 N4 113.8(5) . 6 ?
O5 C7 N4 113.8(5) . . ?
N4 C7 N4 111.1(6) 6 . ?
O5 C7 C6 112.1(9) . . ?
N4 C7 C6 102.3(4) 6 . ?
N4 C7 C6 102.3(4) . . ?
N5 C8 N4 113.9(5) . . ?
N5 C8 H8A 108.8 . . ?
N4 C8 H8A 108.8 . . ?
N5 C8 H8B 108.8 . . ?
N4 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
O3 C9 N6 124.6(6) . . ?
O3 C9 N5 125.6(6) . . ?
N6 C9 N5 109.7(5) . . ?
O6 C10 N5 112.7(5) . 6 ?
O6 C10 N5 112.7(5) . . ?
N5 C10 N5 112.5(6) 6 . ?
O6 C10 C11 115.9(9) . . ?
N5 C10 C11 101.0(4) 6 . ?
N5 C10 C11 101.0(4) . . ?
C15 C11 N6 110.1(6) . . ?
C15 C11 N6 110.1(6) . 6 ?
N6 C11 N6 114.1(6) . 6 ?
C15 C11 C10 110.9(11) . . ?
N6 C11 C10 105.8(5) . . ?
N6 C11 C10 105.8(5) 6 . ?
N6 C12 N1 114.7(4) . 2_656 ?
N6 C12 H12A 108.6 . . ?
N1 C12 H12A 108.6 2_656 . ?
N6 C12 H12B 108.6 . . ?
N1 C12 H12B 108.6 2_656 . ?
H12A C12 H12B 107.6 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 N1 C12 123.6(5) . 2_656 ?
C1 N1 C2 111.0(5) . . ?
C12 N1 C2 124.9(5) 2_656 . ?
C1 N2 C4 122.2(5) . . ?
C1 N2 C3 112.9(5) . . ?
C4 N2 C3 123.8(6) . . ?
C5 N3 C4 123.5(5) . . ?
C5 N3 C6 112.6(5) . . ?
C4 N3 C6 122.7(6) . . ?
C5 N4 C8 122.8(5) . . ?
C5 N4 C7 112.5(5) . . ?
C8 N4 C7 123.6(5) . . ?
C9 N5 C8 122.0(5) . . ?
C9 N5 C10 112.7(6) . . ?
C8 N5 C10 124.5(6) . . ?
C9 N6 C12 123.0(5) . . ?
C9 N6 C11 110.5(6) . . ?
C12 N6 C11 125.6(6) . . ?
C3 O4 H4 109.5 . . ?
C7 O5 H5 109.5 . . ?
C10 O6 H6 109.5 . . ?

_refine_diff_density_max         0.886
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.097

_shelxl_version_number           2014/6

