# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1548932'
_audit_update_record             
;
2017-05-10 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
#=====================================================================

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br18 Pb6, 3(C16 H18 N2 O4), 2(H2 O)'
_chemical_formula_sum            'C48 H58 Br18 N6 O14 Pb6'
_chemical_formula_weight         3624.52

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.7804(5)
_cell_length_b                   12.0677(6)
_cell_length_c                   14.8096(8)
_cell_angle_alpha                99.043(2)
_cell_angle_beta                 94.199(2)
_cell_angle_gamma                93.992(2)
_cell_volume                     2066.57(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5586
_cell_measurement_theta_min      2.0277
_cell_measurement_theta_max      27.4894

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.912
_exptl_crystal_F_000             1622
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    20.931
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5022
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            16502
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.136
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             8936
_reflns_number_gt                5200
_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-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.0206P)²] 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         8936
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.59345(3) 0.97804(3) 0.36650(3) 0.04263(11) Uani 1 1 d . . . . .
Pb2 Pb 0.21728(3) 0.87500(3) 0.33317(3) 0.04164(11) Uani 1 1 d . . . . .
Pb3 Pb 0.03653(3) 0.88121(3) 0.61076(3) 0.04109(11) Uani 1 1 d . . . . .
Br1 Br 0.73865(8) 1.16459(7) 0.29714(7) 0.0491(3) Uani 1 1 d . . . . .
Br2 Br 0.60994(10) 0.77986(8) 0.23113(8) 0.0655(3) Uani 1 1 d . . . . .
Br3 Br 0.43006(8) 0.83453(7) 0.45752(7) 0.0477(3) Uani 1 1 d . . . . .
Br4 Br 0.39837(9) 1.05179(8) 0.27285(9) 0.0670(3) Uani 1 1 d . . . . .
Br5 Br 0.22957(8) 0.68276(7) 0.19290(7) 0.0534(3) Uani 1 1 d . . . . .
Br6 Br -0.00051(9) 0.92390(8) 0.23420(8) 0.0651(3) Uani 1 1 d . . . . .
Br7 Br 0.17973(8) 1.05932(7) 0.50285(7) 0.0485(3) Uani 1 1 d . . . . .
Br8 Br 0.09285(8) 0.72809(7) 0.44024(7) 0.0442(2) Uani 1 1 d . . . . .
Br9 Br -0.08729(9) 0.71540(9) 0.68124(9) 0.0698(4) Uani 1 1 d . . . . .
O1 O -0.1401(7) 0.8035(7) -0.0354(6) 0.101(3) Uani 1 1 d . . . . .
O1W O 0.4393(7) 0.6065(9) 0.0608(8) 0.087(3) Uani 1 1 d . . . . .
H1W H 0.396(11) 0.635(13) 0.067(12) 0.130 Uiso 1 1 d . U . . .
H2W H 0.495(10) 0.638(10) 0.031(9) 0.130 Uiso 1 1 d . U . . .
O2 O -0.0970(6) 0.6312(6) -0.0937(5) 0.077(2) Uani 1 1 d . . . . .
H2B H -0.1649 0.6208 -0.1122 0.116 Uiso 1 1 calc R U . . .
O11 O 0.3636(6) 0.2346(6) 0.0667(6) 0.103(3) Uani 1 1 d . . . . .
H11J H 0.2939 0.2230 0.0578 0.155 Uiso 1 1 calc R U . . .
O12 O 0.3209(5) 0.3906(5) 0.1512(5) 0.0570(19) Uani 1 1 d . . . . .
O13 O 0.2830(6) 0.4548(6) 0.9579(5) 0.085(3) Uani 1 1 d . . . . .
H13B H 0.3276 0.5062 0.9856 0.127 Uiso 1 1 calc R U . . .
O14 O 0.2361(6) 0.5815(5) 0.8718(5) 0.067(2) Uani 1 1 d . . . . .
N1 N 0.2126(8) 0.9123(7) -0.0282(7) 0.073(3) Uani 1 1 d . . . . .
N11 N 0.1318(6) 0.4399(6) 0.6903(5) 0.0416(19) Uani 1 1 d . . . . .
N12 N 0.4684(6) 0.4388(6) 0.3205(5) 0.0394(18) Uani 1 1 d . . . . .
C1 C 0.2811(10) 0.8692(11) 0.0288(11) 0.128(7) Uani 1 1 d . . . . .
H1A H 0.2520 0.8138 0.0600 0.154 Uiso 1 1 calc R U . . .
C2 C 0.3937(8) 0.9048(8) 0.0425(7) 0.065(3) Uani 1 1 d . . . . .
H2A H 0.4402 0.8777 0.0862 0.078 Uiso 1 1 calc R U . . .
C3 C 0.4392(7) 0.9798(6) -0.0074(7) 0.041(2) Uani 1 1 d . . . . .
C4 C 0.3675(8) 1.0171(8) -0.0689(7) 0.058(3) Uani 1 1 d . . . . .
H4A H 0.3965 1.0672 -0.1048 0.069 Uiso 1 1 calc R U . . .
C5 C 0.2509(9) 0.9827(8) -0.0804(7) 0.059(3) Uani 1 1 d . . . . .
H5A H 0.2022 1.0086 -0.1233 0.070 Uiso 1 1 calc R U . . .
C6 C 0.0850(10) 0.8776(11) -0.0340(11) 0.121(6) Uani 1 1 d . . . . .
H6A H 0.0565 0.9057 0.0244 0.145 Uiso 1 1 calc R U . . .
H6B H 0.0467 0.9138 -0.0803 0.145 Uiso 1 1 calc R U . . .
C7 C 0.0559(10) 0.7640(9) -0.0546(11) 0.123(7) Uani 1 1 d . . . . .
H7A H 0.0920 0.7272 -0.0077 0.148 Uiso 1 1 calc R U . . .
H7B H 0.0846 0.7349 -0.1127 0.148 Uiso 1 1 calc R U . . .
C8 C -0.0724(10) 0.7360(10) -0.0609(8) 0.068(3) Uani 1 1 d . . . . .
C10 C 0.2418(8) 0.3477(7) 0.5791(7) 0.054(3) Uani 1 1 d . . . . .
H10A H 0.2736 0.2822 0.5549 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1773(7) 0.3469(7) 0.6520(6) 0.044(2) Uani 1 1 d . . . . .
H11I H 0.1648 0.2805 0.6756 0.053 Uiso 1 1 calc R U . . .
C12 C 0.1497(8) 0.5355(8) 0.6560(7) 0.053(3) Uani 1 1 d . . . . .
H12A H 0.1198 0.6010 0.6825 0.064 Uiso 1 1 calc R U . . .
C13 C 0.2132(7) 0.5360(7) 0.5807(6) 0.045(2) Uani 1 1 d . . . . .
H13A H 0.2237 0.6023 0.5566 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2606(7) 0.4426(6) 0.5408(6) 0.034(2) Uani 1 1 d . . . . .
C15 C 0.3322(7) 0.4421(6) 0.4645(6) 0.033(2) Uani 1 1 d . . . . .
C16 C 0.4037(7) 0.3582(7) 0.4412(7) 0.050(3) Uani 1 1 d . . . . .
H16A H 0.4062 0.3005 0.4759 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4697(8) 0.3560(8) 0.3709(7) 0.054(3) Uani 1 1 d . . . . .
H17A H 0.5161 0.2973 0.3574 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4026(7) 0.5230(7) 0.3380(7) 0.045(2) Uani 1 1 d . . . . .
H18A H 0.4028 0.5801 0.3025 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3338(7) 0.5249(6) 0.4093(6) 0.044(2) Uani 1 1 d . . . . .
H19A H 0.2870 0.5835 0.4209 0.053 Uiso 1 1 calc R U . . .
C111 C 0.5419(7) 0.4345(7) 0.2394(7) 0.049(3) Uani 1 1 d . . . . .
H11G H 0.5327 0.5008 0.2109 0.059 Uiso 1 1 calc R U . . .
H11H H 0.6216 0.4357 0.2616 0.059 Uiso 1 1 calc R U . . .
C112 C 0.5103(7) 0.3300(7) 0.1681(6) 0.045(2) Uani 1 1 d . . . . .
H11C H 0.5598 0.3307 0.1186 0.055 Uiso 1 1 calc R U . . .
H11D H 0.5234 0.2639 0.1959 0.055 Uiso 1 1 calc R U . . .
C113 C 0.3890(8) 0.3214(8) 0.1292(7) 0.042(2) Uani 1 1 d . . . . .
C114 C 0.0606(7) 0.4377(8) 0.7695(7) 0.050(3) Uani 1 1 d . . . . .
H11A H -0.0048 0.3833 0.7510 0.060 Uiso 1 1 calc R U . . .
H11B H 0.0321 0.5111 0.7857 0.060 Uiso 1 1 calc R U . . .
C115 C 0.1250(8) 0.4078(8) 0.8529(7) 0.060(3) Uani 1 1 d . . . . .
H11E H 0.0721 0.3997 0.8991 0.072 Uiso 1 1 calc R U . . .
H11F H 0.1558 0.3356 0.8361 0.072 Uiso 1 1 calc R U . . .
C116 C 0.2199(8) 0.4926(8) 0.8931(7) 0.046(2) 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
Pb1 Br4 2.8641(10) . ?
Pb1 Br2 2.8968(11) . ?
Pb1 Br3 3.0283(10) . ?
Pb1 Br1 3.0817(10) . ?
Pb1 Br3 3.2131(11) 2_676 ?
Pb2 Br5 2.8800(10) . ?
Pb2 Br8 2.9442(10) . ?
Pb2 Br6 3.0019(10) . ?
Pb2 Br3 3.1128(10) . ?
Pb2 Br7 3.1623(10) . ?
Pb2 Br4 3.1851(11) . ?
Pb3 Br9 2.7738(11) . ?
Pb3 Br1 3.0153(10) 2_676 ?
Pb3 Br8 3.0300(10) . ?
Pb3 Br6 3.0931(11) 2_576 ?
Pb3 Br7 3.1374(10) 2_576 ?
Br1 Pb3 3.0153(10) 2_676 ?
Br3 Pb1 3.2131(11) 2_676 ?
Br6 Pb3 3.0931(11) 2_576 ?
Br7 Pb3 3.1373(10) 2_576 ?
O1 C8 1.217(12) . ?
O1W H1W 0.64(12) . ?
O1W H2W 0.91(11) . ?
O2 C8 1.287(11) . ?
O2 H2B 0.8200 . ?
O11 C113 1.286(10) . ?
O11 H11J 0.8200 . ?
O12 C113 1.222(9) . ?
O13 C116 1.327(10) . ?
O13 H13B 0.8200 . ?
O14 C116 1.172(9) . ?
N1 C5 1.313(11) . ?
N1 C1 1.315(13) . ?
N1 C6 1.525(13) . ?
N11 C12 1.340(10) . ?
N11 C11 1.341(10) . ?
N11 C114 1.494(10) . ?
N12 C18 1.325(9) . ?
N12 C17 1.339(10) . ?
N12 C111 1.527(11) . ?
C1 C2 1.357(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.360(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.348(12) . ?
C3 C3 1.470(16) 2_675 ?
C4 C5 1.397(12) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.370(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.518(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 C11 1.366(12) . ?
C10 C14 1.368(11) . ?
C10 H10A 0.9300 . ?
C11 H11I 0.9300 . ?
C12 C13 1.388(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.363(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.458(11) . ?
C15 C16 1.379(10) . ?
C15 C19 1.386(10) . ?
C16 C17 1.343(12) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.375(11) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C111 C112 1.517(11) . ?
C111 H11G 0.9700 . ?
C111 H11H 0.9700 . ?
C112 C113 1.491(11) . ?
C112 H11C 0.9700 . ?
C112 H11D 0.9700 . ?
C114 C115 1.507(12) . ?
C114 H11A 0.9700 . ?
C114 H11B 0.9700 . ?
C115 C116 1.484(12) . ?
C115 H11E 0.9700 . ?
C115 H11F 0.9700 . ?

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
Br4 Pb1 Br2 95.17(3) . . ?
Br4 Pb1 Br3 87.88(3) . . ?
Br2 Pb1 Br3 87.20(3) . . ?
Br4 Pb1 Br1 87.49(3) . . ?
Br2 Pb1 Br1 103.93(3) . . ?
Br3 Pb1 Br1 168.29(3) . . ?
Br4 Pb1 Br3 90.30(3) . 2_676 ?
Br2 Pb1 Br3 169.44(3) . 2_676 ?
Br3 Pb1 Br3 83.96(3) . 2_676 ?
Br1 Pb1 Br3 85.30(3) . 2_676 ?
Br5 Pb2 Br8 89.01(3) . . ?
Br5 Pb2 Br6 88.89(3) . . ?
Br8 Pb2 Br6 91.82(3) . . ?
Br5 Pb2 Br3 96.70(3) . . ?
Br8 Pb2 Br3 84.28(3) . . ?
Br6 Pb2 Br3 173.11(3) . . ?
Br5 Pb2 Br7 170.77(3) . . ?
Br8 Pb2 Br7 81.79(3) . . ?
Br6 Pb2 Br7 90.70(3) . . ?
Br3 Pb2 Br7 83.13(3) . . ?
Br5 Pb2 Br4 101.04(3) . . ?
Br8 Pb2 Br4 163.03(3) . . ?
Br6 Pb2 Br4 101.93(3) . . ?
Br3 Pb2 Br4 81.00(3) . . ?
Br7 Pb2 Br4 88.06(3) . . ?
Br9 Pb3 Br1 93.82(3) . 2_676 ?
Br9 Pb3 Br8 95.55(3) . . ?
Br1 Pb3 Br8 88.11(3) 2_676 . ?
Br9 Pb3 Br6 96.00(4) . 2_576 ?
Br1 Pb3 Br6 92.76(3) 2_676 2_576 ?
Br8 Pb3 Br6 168.33(3) . 2_576 ?
Br9 Pb3 Br7 92.57(3) . 2_576 ?
Br1 Pb3 Br7 172.95(3) 2_676 2_576 ?
Br8 Pb3 Br7 88.32(3) . 2_576 ?
Br6 Pb3 Br7 89.51(3) 2_576 2_576 ?
Pb3 Br1 Pb1 96.13(3) 2_676 . ?
Pb1 Br3 Pb2 93.91(3) . . ?
Pb1 Br3 Pb1 96.04(3) . 2_676 ?
Pb2 Br3 Pb1 99.79(3) . 2_676 ?
Pb1 Br4 Pb2 95.66(3) . . ?
Pb2 Br6 Pb3 91.62(3) . 2_576 ?
Pb3 Br7 Pb2 87.87(3) 2_576 . ?
Pb2 Br8 Pb3 105.60(3) . . ?
H1W O1W H2W 116(10) . . ?
C8 O2 H2B 109.5 . . ?
C113 O11 H11J 109.5 . . ?
C116 O13 H13B 109.5 . . ?
C5 N1 C1 122.2(10) . . ?
C5 N1 C6 119.5(10) . . ?
C1 N1 C6 118.3(10) . . ?
C12 N11 C11 119.2(8) . . ?
C12 N11 C114 120.0(8) . . ?
C11 N11 C114 120.8(7) . . ?
C18 N12 C17 121.4(8) . . ?
C18 N12 C111 119.3(7) . . ?
C17 N12 C111 119.2(7) . . ?
N1 C1 C2 120.5(10) . . ?
N1 C1 H1A 119.7 . . ?
C2 C1 H1A 119.7 . . ?
C1 C2 C3 120.5(9) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C4 C3 C2 117.1(9) . . ?
C4 C3 C3 121.7(11) . 2_675 ?
C2 C3 C3 121.1(11) . 2_675 ?
C3 C4 C5 122.0(9) . . ?
C3 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
N1 C5 C4 117.4(10) . . ?
N1 C5 H5A 121.3 . . ?
C4 C5 H5A 121.3 . . ?
C7 C6 N1 115.1(11) . . ?
C7 C6 H6A 108.5 . . ?
N1 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
N1 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 C8 112.2(11) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
O1 C8 O2 125.9(11) . . ?
O1 C8 C7 123.9(11) . . ?
O2 C8 C7 110.1(11) . . ?
C11 C10 C14 121.4(8) . . ?
C11 C10 H10A 119.3 . . ?
C14 C10 H10A 119.3 . . ?
N11 C11 C10 121.3(8) . . ?
N11 C11 H11I 119.3 . . ?
C10 C11 H11I 119.3 . . ?
N11 C12 C13 119.6(9) . . ?
N11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 122.3(8) . . ?
C14 C13 H13A 118.9 . . ?
C12 C13 H13A 118.9 . . ?
C13 C14 C10 116.1(8) . . ?
C13 C14 C15 123.4(7) . . ?
C10 C14 C15 120.4(8) . . ?
C16 C15 C19 114.6(8) . . ?
C16 C15 C14 122.4(7) . . ?
C19 C15 C14 123.1(7) . . ?
C17 C16 C15 123.2(8) . . ?
C17 C16 H16A 118.4 . . ?
C15 C16 H16A 118.4 . . ?
N12 C17 C16 119.5(8) . . ?
N12 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
N12 C18 C19 119.2(8) . . ?
N12 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C18 C19 C15 122.1(8) . . ?
C18 C19 H19A 119.0 . . ?
C15 C19 H19A 119.0 . . ?
C112 C111 N12 112.2(7) . . ?
C112 C111 H11G 109.2 . . ?
N12 C111 H11G 109.2 . . ?
C112 C111 H11H 109.2 . . ?
N12 C111 H11H 109.2 . . ?
H11G C111 H11H 107.9 . . ?
C113 C112 C111 113.0(7) . . ?
C113 C112 H11C 109.0 . . ?
C111 C112 H11C 109.0 . . ?
C113 C112 H11D 109.0 . . ?
C111 C112 H11D 109.0 . . ?
H11C C112 H11D 107.8 . . ?
O12 C113 O11 122.7(9) . . ?
O12 C113 C112 124.4(9) . . ?
O11 C113 C112 112.8(8) . . ?
N11 C114 C115 113.1(7) . . ?
N11 C114 H11A 109.0 . . ?
C115 C114 H11A 109.0 . . ?
N11 C114 H11B 109.0 . . ?
C115 C114 H11B 109.0 . . ?
H11A C114 H11B 107.8 . . ?
C116 C115 C114 113.4(8) . . ?
C116 C115 H11E 108.9 . . ?
C114 C115 H11E 108.9 . . ?
C116 C115 H11F 108.9 . . ?
C114 C115 H11F 108.9 . . ?
H11E C115 H11F 107.7 . . ?
O14 C116 O13 124.4(9) . . ?
O14 C116 C115 124.9(10) . . ?
O13 C116 C115 110.7(8) . . ?

_refine_diff_density_max         1.327
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.206

_shelxl_version_number           2014/6

