# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_140124a
_database_code_depnum_ccdc_archive 'CCDC 1023976'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H52 Br6 N4 Nd2 O18'
_chemical_formula_weight         2029.12

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4699(12)
_cell_length_b                   13.2334(13)
_cell_length_c                   13.5944(13)
_cell_angle_alpha                61.1050(10)
_cell_angle_beta                 69.682(2)
_cell_angle_gamma                71.280(2)
_cell_volume                     1809.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    242
_cell_measurement_theta_min      3.7300
_cell_measurement_theta_max      68.7520

_exptl_crystal_description       Block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             986
_exptl_absorpt_coefficient_mu    4.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5964
_exptl_absorpt_correction_T_max  0.6717
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            11888
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_sigmaI/netI    0.2472
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6380
_reflns_number_gt                2963
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0002P)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         6380
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.0897
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.40799(6) 0.64595(5) 0.39375(4) 0.03090(17) Uani 1 1 d . . .
Br1 Br 0.16151(14) 0.33527(11) 0.70828(11) 0.0698(5) Uani 1 1 d . . .
Br2 Br 0.38453(14) 0.83613(11) 0.64711(11) 0.0649(4) Uani 1 1 d . . .
Br5 Br 0.13428(13) 0.76340(10) 0.12186(10) 0.0638(4) Uani 1 1 d . . .
N1 N 0.4676(8) 0.6794(7) 0.1732(7) 0.043(3) Uani 1 1 d . . .
O1 O 0.2514(7) 0.6182(6) 0.5770(5) 0.045(2) Uani 1 1 d . . .
O2 O 0.3988(7) 0.4727(5) 0.6113(5) 0.041(2) Uani 1 1 d . . .
O3 O 0.2082(8) 0.5040(7) 1.0281(6) 0.067(3) Uani 1 1 d . . .
O4 O 0.4872(7) 0.6898(5) 0.5039(5) 0.039(2) Uani 1 1 d . . .
O5 O 0.6103(7) 0.5328(5) 0.5983(5) 0.043(2) Uani 1 1 d . . .
O6 O 0.9061(8) 0.7498(7) 0.5578(6) 0.064(3) Uani 1 1 d . . .
O7 O 0.2740(7) 0.8383(6) 0.3310(5) 0.045(2) Uani 1 1 d . . .
O8 O 0.2253(7) 0.6926(5) 0.3336(5) 0.041(2) Uani 1 1 d . . .
O9 O -0.1030(8) 1.1432(6) 0.2884(6) 0.060(3) Uani 1 1 d . . .
C1 C 0.2987(11) 0.5245(9) 0.6455(8) 0.043(3) Uani 1 1 d . . .
C2 C 0.2392(11) 0.4728(9) 0.7691(8) 0.048(4) Uani 1 1 d . . .
C3 C 0.1749(12) 0.3863(10) 0.8097(9) 0.052(4) Uani 1 1 d . . .
C4 C 0.1184(12) 0.3392(9) 0.9254(9) 0.057(4) Uani 1 1 d . . .
H4 H 0.0737 0.2827 0.9524 0.069 Uiso 1 1 calc R . .
C5 C 0.1284(12) 0.3765(10) 1.0010(9) 0.063(5) Uani 1 1 d . . .
H5 H 0.0922 0.3437 1.0790 0.075 Uiso 1 1 calc R . .
C6 C 0.1906(12) 0.4601(10) 0.9607(9) 0.055(4) Uani 1 1 d . . .
C7 C 0.2467(11) 0.5122(9) 0.8442(8) 0.052(4) Uani 1 1 d . . .
H7 H 0.2878 0.5715 0.8178 0.063 Uiso 1 1 calc R . .
C8 C 0.1609(13) 0.4490(10) 1.1504(8) 0.073(5) Uani 1 1 d . . .
H8A H 0.0784 0.4771 1.1670 0.109 Uiso 1 1 calc R . .
H8B H 0.1967 0.4678 1.1902 0.109 Uiso 1 1 calc R . .
H8C H 0.1761 0.3654 1.1757 0.109 Uiso 1 1 calc R . .
C9 C 0.5666(11) 0.6403(9) 0.5594(8) 0.042(3) Uani 1 1 d . . .
C10 C 0.6140(11) 0.7156(9) 0.5799(8) 0.042(3) Uani 1 1 d . . .
C11 C 0.5487(11) 0.8118(9) 0.6057(8) 0.044(3) Uani 1 1 d . . .
C12 C 0.6054(11) 0.8847(9) 0.6087(8) 0.051(4) Uani 1 1 d . . .
H12 H 0.5625 0.9488 0.6250 0.061 Uiso 1 1 calc R . .
C13 C 0.7268(12) 0.8620(9) 0.5873(8) 0.052(4) Uani 1 1 d . . .
H13 H 0.7648 0.9127 0.5864 0.062 Uiso 1 1 calc R . .
C14 C 0.7883(13) 0.7668(10) 0.5680(9) 0.054(4) Uani 1 1 d . . .
C15 C 0.7353(11) 0.6944(9) 0.5632(8) 0.045(3) Uani 1 1 d . . .
H15 H 0.7803 0.6297 0.5486 0.053 Uiso 1 1 calc R . .
C16 C 0.9788(12) 0.6471(10) 0.5388(9) 0.070(5) Uani 1 1 d . . .
H16A H 0.9401 0.5811 0.5868 0.106 Uiso 1 1 calc R . .
H16B H 1.0518 0.6297 0.5579 0.106 Uiso 1 1 calc R . .
H16C H 0.9923 0.6628 0.4592 0.106 Uiso 1 1 calc R . .
C17 C 0.2048(11) 0.7981(9) 0.3141(8) 0.041(3) Uani 1 1 d . . .
C18 C 0.1058(11) 0.8838(9) 0.2618(9) 0.047(3) Uani 1 1 d . . .
C19 C 0.0576(11) 0.8725(9) 0.1909(9) 0.050(4) Uani 1 1 d . . .
C20 C -0.0374(11) 0.9513(9) 0.1509(9) 0.056(4) Uani 1 1 d . . .
H20 H -0.0648 0.9451 0.0990 0.067 Uiso 1 1 calc R . .
C21 C -0.0895(11) 1.0358(9) 0.1863(8) 0.052(4) Uani 1 1 d . . .
H21 H -0.1562 1.0863 0.1622 0.063 Uiso 1 1 calc R . .
C22 C -0.0457(12) 1.0507(9) 0.2601(9) 0.051(4) Uani 1 1 d . . .
C23 C 0.0503(11) 0.9738(9) 0.3003(9) 0.048(4) Uani 1 1 d . . .
H23 H 0.0778 0.9811 0.3516 0.058 Uiso 1 1 calc R . .
C24 C -0.0674(13) 1.1605(9) 0.3635(9) 0.074(5) Uani 1 1 d . . .
H24A H -0.0623 1.0890 0.4323 0.111 Uiso 1 1 calc R . .
H24B H -0.1227 1.2215 0.3832 0.111 Uiso 1 1 calc R . .
H24C H 0.0075 1.1831 0.3274 0.111 Uiso 1 1 calc R . .
C25 C 0.4256(11) 0.6189(9) 0.1444(9) 0.050(4) Uani 1 1 d . . .
H25 H 0.3806 0.5640 0.2023 0.060 Uiso 1 1 calc R . .
C26 C 0.4478(11) 0.6359(9) 0.0277(9) 0.051(4) Uani 1 1 d . . .
H26 H 0.4157 0.5953 0.0082 0.061 Uiso 1 1 calc R . .
C27 C 0.5149(12) 0.7107(9) -0.0508(9) 0.054(4) Uani 1 1 d . . .
H27 H 0.5328 0.7201 -0.1268 0.065 Uiso 1 1 calc R . .
C28 C 0.5623(12) 0.7786(10) -0.0260(9) 0.054(4) Uani 1 1 d . . .
C29 C 0.5295(11) 0.7606(9) 0.0914(9) 0.048(4) Uani 1 1 d . . .
C30 C 0.5709(11) 0.8264(9) 0.1249(9) 0.049(4) Uani 1 1 d . . .
C31 C 0.6379(12) 0.9123(9) 0.0406(9) 0.053(4) Uani 1 1 d . . .
C32 C 0.6649(11) 0.9763(10) 0.0790(9) 0.054(4) Uani 1 1 d . . .
H32 H 0.7070 1.0353 0.0254 0.065 Uiso 1 1 calc R . .
C33 C 0.6345(12) 0.9594(10) 0.1894(9) 0.055(4) Uani 1 1 d . . .
H33 H 0.6550 1.0046 0.2129 0.067 Uiso 1 1 calc R . .
C34 C 0.5718(11) 0.8726(8) 0.2664(9) 0.043(3) Uani 1 1 d . . .
H34 H 0.5539 0.8577 0.3440 0.052 Uiso 1 1 calc R . .
C35 C 0.6299(12) 0.8635(10) -0.1062(10) 0.058(4) Uani 1 1 d . . .
H35 H 0.6515 0.8755 -0.1832 0.069 Uiso 1 1 calc R . .
C36 C 0.6651(12) 0.9289(10) -0.0759(9) 0.058(4) Uani 1 1 d . . .
H36 H 0.7081 0.9860 -0.1327 0.070 Uiso 1 1 calc R . .
N2 N 0.5341(9) 0.8073(7) 0.2388(7) 0.044(3) 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
Nd1 O5 2.395(7) 2_666 ?
Nd1 O4 2.405(7) . ?
Nd1 O2 2.415(7) 2_666 ?
Nd1 O8 2.479(8) . ?
Nd1 O7 2.482(7) . ?
Nd1 O1 2.521(7) . ?
Nd1 N2 2.641(9) . ?
Nd1 N1 2.669(8) . ?
Nd1 O2 2.719(6) . ?
Nd1 Nd1 4.0819(11) 2_666 ?
Br1 C3 1.875(12) . ?
Br2 C11 1.887(13) . ?
Br5 C19 1.918(11) . ?
N1 C29 1.329(14) . ?
N1 C25 1.335(15) . ?
O1 C1 1.244(11) . ?
O2 C1 1.265(13) . ?
O2 Nd1 2.415(7) 2_666 ?
O3 C6 1.400(15) . ?
O3 C8 1.438(11) . ?
O4 C9 1.266(13) . ?
O5 C9 1.256(11) . ?
O5 Nd1 2.395(7) 2_666 ?
O6 C14 1.379(16) . ?
O6 C16 1.457(13) . ?
O7 C17 1.277(14) . ?
O8 C17 1.243(11) . ?
O9 C22 1.364(12) . ?
O9 C24 1.377(14) . ?
C1 C2 1.481(13) . ?
C2 C3 1.390(16) . ?
C2 C7 1.390(15) . ?
C3 C4 1.387(14) . ?
C4 C5 1.391(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.340(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(14) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.477(16) . ?
C10 C15 1.403(16) . ?
C10 C11 1.405(14) . ?
C11 C12 1.388(16) . ?
C12 C13 1.397(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.343(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(17) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.499(15) . ?
C18 C19 1.383(16) . ?
C18 C23 1.412(14) . ?
C19 C20 1.376(16) . ?
C20 C21 1.319(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.409(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(16) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.427(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.308(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.429(18) . ?
C27 H27 0.9300 . ?
C28 C35 1.396(16) . ?
C28 C29 1.420(15) . ?
C29 C30 1.437(17) . ?
C30 N2 1.369(13) . ?
C30 C31 1.411(16) . ?
C31 C32 1.354(17) . ?
C31 C36 1.418(15) . ?
C32 C33 1.335(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.368(15) . ?
C33 H33 0.9300 . ?
C34 N2 1.344(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.350(18) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
O5 Nd1 O4 133.8(2) 2_666 . ?
O5 Nd1 O2 74.6(3) 2_666 2_666 ?
O4 Nd1 O2 76.2(2) . 2_666 ?
O5 Nd1 O8 74.4(2) 2_666 . ?
O4 Nd1 O8 140.4(2) . . ?
O2 Nd1 O8 143.4(2) 2_666 . ?
O5 Nd1 O7 126.5(3) 2_666 . ?
O4 Nd1 O7 94.9(2) . . ?
O2 Nd1 O7 151.4(2) 2_666 . ?
O8 Nd1 O7 52.2(2) . . ?
O5 Nd1 O1 90.4(2) 2_666 . ?
O4 Nd1 O1 76.8(2) . . ?
O2 Nd1 O1 123.3(2) 2_666 . ?
O8 Nd1 O1 75.7(2) . . ?
O7 Nd1 O1 79.4(2) . . ?
O5 Nd1 N2 132.1(3) 2_666 . ?
O4 Nd1 N2 74.9(3) . . ?
O2 Nd1 N2 79.5(2) 2_666 . ?
O8 Nd1 N2 108.2(3) . . ?
O7 Nd1 N2 72.0(3) . . ?
O1 Nd1 N2 137.3(3) . . ?
O5 Nd1 N1 75.7(2) 2_666 . ?
O4 Nd1 N1 133.0(3) . . ?
O2 Nd1 N1 81.0(2) 2_666 . ?
O8 Nd1 N1 72.9(3) . . ?
O7 Nd1 N1 86.0(2) . . ?
O1 Nd1 N1 148.1(3) . . ?
N2 Nd1 N1 60.8(3) . . ?
O5 Nd1 O2 69.5(2) 2_666 . ?
O4 Nd1 O2 68.8(2) . . ?
O2 Nd1 O2 74.9(2) 2_666 . ?
O8 Nd1 O2 111.2(2) . . ?
O7 Nd1 O2 127.7(2) . . ?
O1 Nd1 O2 49.0(2) . . ?
N2 Nd1 O2 139.4(3) . . ?
N1 Nd1 O2 141.7(2) . . ?
O5 Nd1 Nd1 67.00(17) 2_666 2_666 ?
O4 Nd1 Nd1 67.53(15) . 2_666 ?
O2 Nd1 Nd1 40.02(14) 2_666 2_666 ?
O8 Nd1 Nd1 135.72(15) . 2_666 ?
O7 Nd1 Nd1 158.02(16) . 2_666 ?
O1 Nd1 Nd1 83.59(15) . 2_666 ?
N2 Nd1 Nd1 113.4(2) . 2_666 ?
N1 Nd1 Nd1 115.51(18) . 2_666 ?
O2 Nd1 Nd1 34.83(16) . 2_666 ?
C29 N1 C25 119.9(9) . . ?
C29 N1 Nd1 121.7(8) . . ?
C25 N1 Nd1 118.2(7) . . ?
C1 O1 Nd1 100.1(7) . . ?
C1 O2 Nd1 162.4(7) . 2_666 ?
C1 O2 Nd1 90.0(5) . . ?
Nd1 O2 Nd1 105.1(2) 2_666 . ?
C6 O3 C8 116.3(10) . . ?
C9 O4 Nd1 136.7(7) . . ?
C9 O5 Nd1 139.6(8) . 2_666 ?
C14 O6 C16 117.0(11) . . ?
C17 O7 Nd1 93.4(6) . . ?
C17 O8 Nd1 94.5(7) . . ?
C22 O9 C24 119.7(10) . . ?
O1 C1 O2 120.8(9) . . ?
O1 C1 C2 120.3(10) . . ?
O2 C1 C2 118.9(9) . . ?
C3 C2 C7 120.1(10) . . ?
C3 C2 C1 120.1(11) . . ?
C7 C2 C1 119.8(11) . . ?
C4 C3 C2 119.7(12) . . ?
C4 C3 Br1 119.9(10) . . ?
C2 C3 Br1 120.4(8) . . ?
C3 C4 C5 120.1(12) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.6(11) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 122.3(12) . . ?
C5 C6 O3 125.0(10) . . ?
C7 C6 O3 112.7(12) . . ?
C2 C7 C6 118.1(12) . . ?
C2 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 O4 126.3(11) . . ?
O5 C9 C10 116.2(11) . . ?
O4 C9 C10 117.5(9) . . ?
C15 C10 C11 117.7(11) . . ?
C15 C10 C9 116.8(10) . . ?
C11 C10 C9 125.3(11) . . ?
C12 C11 C10 119.6(12) . . ?
C12 C11 Br2 119.7(8) . . ?
C10 C11 Br2 120.5(9) . . ?
C11 C12 C13 120.3(11) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.7(13) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.4(14) . . ?
C13 C14 O6 113.5(13) . . ?
C15 C14 O6 125.0(11) . . ?
C14 C15 C10 121.1(11) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C17 O7 119.9(11) . . ?
O8 C17 C18 122.2(11) . . ?
O7 C17 C18 117.7(9) . . ?
C19 C18 C23 118.6(11) . . ?
C19 C18 C17 124.8(10) . . ?
C23 C18 C17 116.2(10) . . ?
C20 C19 C18 121.6(11) . . ?
C20 C19 Br5 115.8(10) . . ?
C18 C19 Br5 121.8(9) . . ?
C21 C20 C19 120.0(13) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.9(12) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
O9 C22 C23 123.1(12) . . ?
O9 C22 C21 116.6(11) . . ?
C23 C22 C21 120.3(11) . . ?
C22 C23 C18 118.4(12) . . ?
C22 C23 H23 120.8 . . ?
C18 C23 H23 120.8 . . ?
O9 C24 H24A 109.5 . . ?
O9 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O9 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 122.0(10) . . ?
N1 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 117.3(13) . . ?
C27 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C26 C27 C28 123.4(11) . . ?
C26 C27 H27 118.3 . . ?
C28 C27 H27 118.3 . . ?
C35 C28 C29 118.7(13) . . ?
C35 C28 C27 126.3(11) . . ?
C29 C28 C27 114.9(11) . . ?
N1 C29 C28 122.1(12) . . ?
N1 C29 C30 118.5(10) . . ?
C28 C29 C30 119.2(11) . . ?
N2 C30 C31 123.2(12) . . ?
N2 C30 C29 116.5(10) . . ?
C31 C30 C29 120.1(11) . . ?
C32 C31 C30 115.8(11) . . ?
C32 C31 C36 126.0(11) . . ?
C30 C31 C36 118.1(13) . . ?
C33 C32 C31 123.7(12) . . ?
C33 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
C32 C33 C34 117.0(13) . . ?
C32 C33 H33 121.5 . . ?
C34 C33 H33 121.5 . . ?
N2 C34 C33 125.2(11) . . ?
N2 C34 H34 117.4 . . ?
C33 C34 H34 117.4 . . ?
C36 C35 C28 122.3(12) . . ?
C36 C35 H35 118.9 . . ?
C28 C35 H35 118.9 . . ?
C35 C36 C31 121.5(12) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C34 N2 C30 114.9(10) . . ?
C34 N2 Nd1 122.8(6) . . ?
C30 N2 Nd1 122.2(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Nd1 N1 C29 -160.2(9) 2_666 . . . ?
O4 Nd1 N1 C29 -22.5(10) . . . . ?
O2 Nd1 N1 C29 -83.9(9) 2_666 . . . ?
O8 Nd1 N1 C29 122.1(9) . . . . ?
O7 Nd1 N1 C29 70.5(9) . . . . ?
O1 Nd1 N1 C29 133.0(8) . . . . ?
N2 Nd1 N1 C29 -1.0(8) . . . . ?
O2 Nd1 N1 C29 -135.2(8) . . . . ?
Nd1 Nd1 N1 C29 -104.8(8) 2_666 . . . ?
O5 Nd1 N1 C25 25.2(8) 2_666 . . . ?
O4 Nd1 N1 C25 162.9(7) . . . . ?
O2 Nd1 N1 C25 101.5(8) 2_666 . . . ?
O8 Nd1 N1 C25 -52.5(8) . . . . ?
O7 Nd1 N1 C25 -104.0(8) . . . . ?
O1 Nd1 N1 C25 -41.5(10) . . . . ?
N2 Nd1 N1 C25 -175.6(9) . . . . ?
O2 Nd1 N1 C25 50.3(10) . . . . ?
Nd1 Nd1 N1 C25 80.6(8) 2_666 . . . ?
O5 Nd1 O1 C1 62.3(8) 2_666 . . . ?
O4 Nd1 O1 C1 -72.9(7) . . . . ?
O2 Nd1 O1 C1 -9.5(8) 2_666 . . . ?
O8 Nd1 O1 C1 136.0(8) . . . . ?
O7 Nd1 O1 C1 -170.6(8) . . . . ?
N2 Nd1 O1 C1 -122.4(7) . . . . ?
N1 Nd1 O1 C1 125.2(8) . . . . ?
O2 Nd1 O1 C1 0.4(7) . . . . ?
Nd1 Nd1 O1 C1 -4.5(7) 2_666 . . . ?
O5 Nd1 O2 C1 -110.0(7) 2_666 . . . ?
O4 Nd1 O2 C1 90.4(7) . . . . ?
O2 Nd1 O2 C1 171.1(8) 2_666 . . . ?
O8 Nd1 O2 C1 -47.0(7) . . . . ?
O7 Nd1 O2 C1 10.9(8) . . . . ?
O1 Nd1 O2 C1 -0.4(7) . . . . ?
N2 Nd1 O2 C1 118.5(7) . . . . ?
N1 Nd1 O2 C1 -136.0(7) . . . . ?
Nd1 Nd1 O2 C1 171.1(8) 2_666 . . . ?
O5 Nd1 O2 Nd1 78.9(3) 2_666 . . 2_666 ?
O4 Nd1 O2 Nd1 -80.7(3) . . . 2_666 ?
O2 Nd1 O2 Nd1 0.000(1) 2_666 . . 2_666 ?
O8 Nd1 O2 Nd1 141.9(3) . . . 2_666 ?
O7 Nd1 O2 Nd1 -160.2(3) . . . 2_666 ?
O1 Nd1 O2 Nd1 -171.5(4) . . . 2_666 ?
N2 Nd1 O2 Nd1 -52.6(5) . . . 2_666 ?
N1 Nd1 O2 Nd1 52.9(5) . . . 2_666 ?
O5 Nd1 O4 C9 29.4(11) 2_666 . . . ?
O2 Nd1 O4 C9 -22.6(9) 2_666 . . . ?
O8 Nd1 O4 C9 154.3(9) . . . . ?
O7 Nd1 O4 C9 -175.1(10) . . . . ?
O1 Nd1 O4 C9 107.1(10) . . . . ?
N2 Nd1 O4 C9 -105.3(10) . . . . ?
N1 Nd1 O4 C9 -85.9(10) . . . . ?
O2 Nd1 O4 C9 56.2(9) . . . . ?
Nd1 Nd1 O4 C9 18.6(9) 2_666 . . . ?
O5 Nd1 O7 C17 1.9(7) 2_666 . . . ?
O4 Nd1 O7 C17 -156.2(6) . . . . ?
O2 Nd1 O7 C17 133.9(6) 2_666 . . . ?
O8 Nd1 O7 C17 -0.5(5) . . . . ?
O1 Nd1 O7 C17 -80.6(6) . . . . ?
N2 Nd1 O7 C17 131.4(6) . . . . ?
N1 Nd1 O7 C17 70.9(6) . . . . ?
O2 Nd1 O7 C17 -89.2(6) . . . . ?
Nd1 Nd1 O7 C17 -120.4(6) 2_666 . . . ?
O5 Nd1 O8 C17 -177.5(6) 2_666 . . . ?
O4 Nd1 O8 C17 40.5(7) . . . . ?
O2 Nd1 O8 C17 -144.5(6) 2_666 . . . ?
O7 Nd1 O8 C17 0.5(6) . . . . ?
O1 Nd1 O8 C17 88.0(6) . . . . ?
N2 Nd1 O8 C17 -47.6(6) . . . . ?
N1 Nd1 O8 C17 -98.0(6) . . . . ?
O2 Nd1 O8 C17 122.5(6) . . . . ?
Nd1 Nd1 O8 C17 152.8(5) 2_666 . . . ?
Nd1 O1 C1 O2 -0.7(13) . . . . ?
Nd1 O1 C1 C2 178.3(10) . . . . ?
Nd1 O2 C1 O1 151.0(17) 2_666 . . . ?
Nd1 O2 C1 O1 0.7(12) . . . . ?
Nd1 O2 C1 C2 -28(3) 2_666 . . . ?
Nd1 O2 C1 C2 -178.4(10) . . . . ?
O1 C1 C2 C3 95.9(14) . . . . ?
O2 C1 C2 C3 -85.1(16) . . . . ?
O1 C1 C2 C7 -83.3(16) . . . . ?
O2 C1 C2 C7 95.7(14) . . . . ?
C7 C2 C3 C4 -0.1(18) . . . . ?
C1 C2 C3 C4 -179.3(11) . . . . ?
C7 C2 C3 Br1 178.5(9) . . . . ?
C1 C2 C3 Br1 -0.7(16) . . . . ?
C2 C3 C4 C5 -1.6(18) . . . . ?
Br1 C3 C4 C5 179.8(9) . . . . ?
C3 C4 C5 C6 1.6(19) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C4 C5 C6 O3 -179.2(11) . . . . ?
C8 O3 C6 C5 3.8(18) . . . . ?
C8 O3 C6 C7 -175.4(10) . . . . ?
C3 C2 C7 C6 1.6(18) . . . . ?
C1 C2 C7 C6 -179.2(11) . . . . ?
C5 C6 C7 C2 -1.6(19) . . . . ?
O3 C6 C7 C2 177.7(10) . . . . ?
Nd1 O5 C9 O4 -0.3(18) 2_666 . . . ?
Nd1 O5 C9 C10 -179.7(6) 2_666 . . . ?
Nd1 O4 C9 O5 -20.6(17) . . . . ?
Nd1 O4 C9 C10 158.7(7) . . . . ?
O5 C9 C10 C15 42.9(13) . . . . ?
O4 C9 C10 C15 -136.5(10) . . . . ?
O5 C9 C10 C11 -142.5(10) . . . . ?
O4 C9 C10 C11 38.1(15) . . . . ?
C15 C10 C11 C12 2.8(14) . . . . ?
C9 C10 C11 C12 -171.8(9) . . . . ?
C15 C10 C11 Br2 -172.6(7) . . . . ?
C9 C10 C11 Br2 12.8(13) . . . . ?
C10 C11 C12 C13 -0.5(15) . . . . ?
Br2 C11 C12 C13 174.8(8) . . . . ?
C11 C12 C13 C14 -2.5(16) . . . . ?
C12 C13 C14 C15 3.3(16) . . . . ?
C12 C13 C14 O6 -174.9(9) . . . . ?
C16 O6 C14 C13 178.9(9) . . . . ?
C16 O6 C14 C15 0.9(15) . . . . ?
C13 C14 C15 C10 -1.0(16) . . . . ?
O6 C14 C15 C10 176.9(9) . . . . ?
C11 C10 C15 C14 -2.1(15) . . . . ?
C9 C10 C15 C14 173.0(9) . . . . ?
Nd1 O8 C17 O7 -0.9(10) . . . . ?
Nd1 O8 C17 C18 174.2(9) . . . . ?
Nd1 O7 C17 O8 0.9(10) . . . . ?
Nd1 O7 C17 C18 -174.4(8) . . . . ?
O8 C17 C18 C19 -26.5(17) . . . . ?
O7 C17 C18 C19 148.6(11) . . . . ?
O8 C17 C18 C23 145.5(11) . . . . ?
O7 C17 C18 C23 -39.3(14) . . . . ?
C23 C18 C19 C20 4.6(17) . . . . ?
C17 C18 C19 C20 176.5(11) . . . . ?
C23 C18 C19 Br5 173.8(8) . . . . ?
C17 C18 C19 Br5 -14.3(16) . . . . ?
C18 C19 C20 C21 -4.5(18) . . . . ?
Br5 C19 C20 C21 -174.3(9) . . . . ?
C19 C20 C21 C22 3.4(18) . . . . ?
C24 O9 C22 C23 -2.2(17) . . . . ?
C24 O9 C22 C21 177.7(10) . . . . ?
C20 C21 C22 O9 177.5(11) . . . . ?
C20 C21 C22 C23 -2.6(18) . . . . ?
O9 C22 C23 C18 -177.5(10) . . . . ?
C21 C22 C23 C18 2.7(17) . . . . ?
C19 C18 C23 C22 -3.6(16) . . . . ?
C17 C18 C23 C22 -176.2(10) . . . . ?
C29 N1 C25 C26 1.9(16) . . . . ?
Nd1 N1 C25 C26 176.5(8) . . . . ?
N1 C25 C26 C27 2.4(17) . . . . ?
C25 C26 C27 C28 -2.7(18) . . . . ?
C26 C27 C28 C35 -176.9(13) . . . . ?
C26 C27 C28 C29 -1.0(18) . . . . ?
C25 N1 C29 C28 -5.9(17) . . . . ?
Nd1 N1 C29 C28 179.6(8) . . . . ?
C25 N1 C29 C30 178.4(10) . . . . ?
Nd1 N1 C29 C30 3.9(14) . . . . ?
C35 C28 C29 N1 -178.3(11) . . . . ?
C27 C28 C29 N1 5.5(17) . . . . ?
C35 C28 C29 C30 -2.7(17) . . . . ?
C27 C28 C29 C30 -178.9(11) . . . . ?
N1 C29 C30 N2 -5.7(16) . . . . ?
C28 C29 C30 N2 178.5(11) . . . . ?
N1 C29 C30 C31 179.3(11) . . . . ?
C28 C29 C30 C31 3.5(17) . . . . ?
N2 C30 C31 C32 0.2(18) . . . . ?
C29 C30 C31 C32 174.8(11) . . . . ?
N2 C30 C31 C36 -176.3(11) . . . . ?
C29 C30 C31 C36 -1.6(18) . . . . ?
C30 C31 C32 C33 1.9(19) . . . . ?
C36 C31 C32 C33 178.0(12) . . . . ?
C31 C32 C33 C34 -0.5(19) . . . . ?
C32 C33 C34 N2 -3.3(19) . . . . ?
C29 C28 C35 C36 0.0(19) . . . . ?
C27 C28 C35 C36 175.8(12) . . . . ?
C28 C35 C36 C31 1.9(19) . . . . ?
C32 C31 C36 C35 -177.1(13) . . . . ?
C30 C31 C36 C35 -1.1(18) . . . . ?
C33 C34 N2 C30 5.1(17) . . . . ?
C33 C34 N2 Nd1 -178.1(9) . . . . ?
C31 C30 N2 C34 -3.4(16) . . . . ?
C29 C30 N2 C34 -178.2(10) . . . . ?
C31 C30 N2 Nd1 179.8(9) . . . . ?
C29 C30 N2 Nd1 4.9(14) . . . . ?
O5 Nd1 N2 C34 -151.1(7) 2_666 . . . ?
O4 Nd1 N2 C34 -14.9(8) . . . . ?
O2 Nd1 N2 C34 -93.2(8) 2_666 . . . ?
O8 Nd1 N2 C34 123.8(8) . . . . ?
O7 Nd1 N2 C34 85.6(8) . . . . ?
O1 Nd1 N2 C34 35.3(10) . . . . ?
N1 Nd1 N2 C34 -178.8(9) . . . . ?
O2 Nd1 N2 C34 -41.9(10) . . . . ?
Nd1 Nd1 N2 C34 -71.6(8) 2_666 . . . ?
O5 Nd1 N2 C30 25.5(10) 2_666 . . . ?
O4 Nd1 N2 C30 161.7(9) . . . . ?
O2 Nd1 N2 C30 83.4(8) 2_666 . . . ?
O8 Nd1 N2 C30 -59.6(9) . . . . ?
O7 Nd1 N2 C30 -97.8(9) . . . . ?
O1 Nd1 N2 C30 -148.1(8) . . . . ?
N1 Nd1 N2 C30 -2.2(8) . . . . ?
O2 Nd1 N2 C30 134.7(8) . . . . ?
Nd1 Nd1 N2 C30 105.0(8) 2_666 . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.387
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.195
####################################################################### 
# 
# 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_130922b
_database_code_depnum_ccdc_archive 'CCDC 1023983'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H52 Br6 Er2 N4 O18'
_chemical_formula_weight         2075.16

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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3319(13)
_cell_length_b                   13.0886(14)
_cell_length_c                   13.1255(11)
_cell_angle_alpha                61.5350(10)
_cell_angle_beta                 74.3260(10)
_cell_angle_gamma                77.266(2)
_cell_volume                     1782.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1232
_cell_measurement_theta_min      2.611
_cell_measurement_theta_max      28.327

_exptl_crystal_description       Block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1002
_exptl_absorpt_coefficient_mu    5.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3769
_exptl_absorpt_correction_T_max  0.8019
_exptl_absorpt_process_details   sadabs

_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            8798
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_sigmaI/netI    0.2406
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6124
_reflns_number_gt                2598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0909P)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     SHELXL
_refine_ls_extinction_coef       0.0106(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6124
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1904
_refine_ls_R_factor_gt           0.0950
_refine_ls_wR_factor_ref         0.2425
_refine_ls_wR_factor_gt          0.1936
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.58675(9) 0.35302(8) 0.60716(9) 0.0371(4) Uani 1 1 d . . .
Br1 Br 0.5497(3) 0.1550(2) 0.3826(3) 0.0752(9) Uani 1 1 d . . .
Br2 Br 0.8202(3) 0.6983(2) 0.2793(2) 0.0692(9) Uani 1 1 d . . .
Br3 Br 0.8815(2) 0.2106(2) 0.8763(2) 0.0668(8) Uani 1 1 d . . .
N1 N 0.5451(18) 0.3173(16) 0.8209(16) 0.054(5) Uani 1 1 d . . .
N2 N 0.4746(17) 0.1830(15) 0.7533(17) 0.054(5) Uani 1 1 d . . .
O1 O 0.4980(14) 0.3216(12) 0.4964(12) 0.053(4) Uani 1 1 d . . .
O2 O 0.3727(13) 0.4752(12) 0.4097(12) 0.049(4) Uani 1 1 d . . .
O3 O 0.0455(16) 0.2931(14) 0.4328(14) 0.064(5) Uani 1 1 d . . .
O4 O 0.5875(14) 0.5469(13) 0.3745(13) 0.054(4) Uani 1 1 d . . .
O5 O 0.7224(13) 0.4005(12) 0.4257(12) 0.050(4) Uani 1 1 d . . .
O6 O 0.7908(15) 0.4781(15) -0.0193(14) 0.073(5) Uani 1 1 d . . .
O7 O 0.7681(13) 0.3070(12) 0.6679(13) 0.054(4) Uani 1 1 d . . .
O8 O 0.7107(13) 0.1738(11) 0.6383(13) 0.050(4) Uani 1 1 d . . .
O9 O 1.0426(15) -0.1080(15) 0.6417(15) 0.076(6) Uani 1 1 d . . .
C1 C 0.410(2) 0.3700(19) 0.4458(18) 0.045(6) Uani 1 1 d . . .
C2 C 0.345(2) 0.2939(18) 0.4292(18) 0.046(6) Uani 1 1 d . . .
C3 C 0.391(2) 0.1982(19) 0.4079(19) 0.050(6) Uani 1 1 d . . .
C4 C 0.324(2) 0.131(2) 0.403(2) 0.057(7) Uani 1 1 d . . .
H4 H 0.3546 0.0648 0.3923 0.069 Uiso 1 1 calc R . .
C5 C 0.211(2) 0.1646(19) 0.414(2) 0.056(7) Uani 1 1 d . . .
H5 H 0.1661 0.1170 0.4133 0.067 Uiso 1 1 calc R . .
C6 C 0.156(2) 0.264(2) 0.428(2) 0.059(7) Uani 1 1 d . . .
C7 C 0.229(2) 0.327(2) 0.4331(19) 0.053(6) Uani 1 1 d . . .
H7 H 0.1994 0.3957 0.4397 0.063 Uiso 1 1 calc R . .
C8 C -0.006(2) 0.392(2) 0.453(2) 0.076(8) Uani 1 1 d . . .
H8A H -0.0016 0.3762 0.5316 0.114 Uiso 1 1 calc R . .
H8B H -0.0843 0.4070 0.4463 0.114 Uiso 1 1 calc R . .
H8C H 0.0324 0.4588 0.3965 0.114 Uiso 1 1 calc R . .
C9 C 0.680(2) 0.493(2) 0.352(2) 0.051(6) Uani 1 1 d . . .
C10 C 0.745(2) 0.542(2) 0.225(2) 0.056(7) Uani 1 1 d . . .
C11 C 0.815(2) 0.634(2) 0.184(2) 0.057(7) Uani 1 1 d . . .
C12 C 0.872(2) 0.681(2) 0.064(2) 0.068(8) Uani 1 1 d . . .
H12 H 0.9120 0.7457 0.0308 0.081 Uiso 1 1 calc R . .
C13 C 0.866(2) 0.624(2) 0.001(2) 0.065(8) Uani 1 1 d . . .
H13 H 0.9072 0.6500 -0.0764 0.078 Uiso 1 1 calc R . .
C14 C 0.806(2) 0.536(2) 0.042(2) 0.060(7) Uani 1 1 d . . .
C15 C 0.743(2) 0.491(2) 0.154(2) 0.056(7) Uani 1 1 d . . .
H15 H 0.7006 0.4293 0.1811 0.067 Uiso 1 1 calc R . .
C16 C 0.851(3) 0.521(2) -0.144(2) 0.091(11) Uani 1 1 d . . .
H16A H 0.8239 0.6018 -0.1877 0.136 Uiso 1 1 calc R . .
H16B H 0.8369 0.4756 -0.1778 0.136 Uiso 1 1 calc R . .
H16C H 0.9308 0.5145 -0.1474 0.136 Uiso 1 1 calc R . .
C17 C 0.775(2) 0.210(2) 0.6697(19) 0.047(6) Uani 1 1 d . . .
C18 C 0.877(2) 0.1218(19) 0.711(2) 0.055(7) Uani 1 1 d . . .
C19 C 0.918(2) 0.0474(19) 0.662(2) 0.056(7) Uani 1 1 d . . .
H19 H 0.8815 0.0485 0.6081 0.067 Uiso 1 1 calc R . .
C20 C 1.018(2) -0.034(2) 0.691(2) 0.065(8) Uani 1 1 d . . .
C21 C 1.066(2) -0.040(2) 0.779(2) 0.070(8) Uani 1 1 d . . .
H21 H 1.1244 -0.0987 0.8066 0.084 Uiso 1 1 calc R . .
C22 C 1.029(2) 0.039(2) 0.825(2) 0.070(8) Uani 1 1 d . . .
H22 H 1.0680 0.0404 0.8760 0.084 Uiso 1 1 calc R . .
C23 C 0.932(2) 0.118(2) 0.797(2) 0.062(7) Uani 1 1 d . . .
C24 C 1.127(2) -0.199(2) 0.671(3) 0.088(10) Uani 1 1 d . . .
H24A H 1.1968 -0.1692 0.6586 0.132 Uiso 1 1 calc R . .
H24B H 1.1372 -0.2381 0.6227 0.132 Uiso 1 1 calc R . .
H24C H 1.1073 -0.2533 0.7527 0.132 Uiso 1 1 calc R . .
C25 C 0.583(2) 0.377(2) 0.855(2) 0.057(7) Uani 1 1 d . . .
H25 H 0.6304 0.4335 0.7982 0.069 Uiso 1 1 calc R . .
C26 C 0.559(2) 0.364(2) 0.972(2) 0.060(7) Uani 1 1 d . . .
H26 H 0.5958 0.4011 0.9963 0.072 Uiso 1 1 calc R . .
C27 C 0.479(2) 0.293(2) 1.047(2) 0.070(8) Uani 1 1 d . . .
H27 H 0.4498 0.2920 1.1200 0.084 Uiso 1 1 calc R . .
C28 C 0.436(2) 0.219(2) 1.019(2) 0.066(8) Uani 1 1 d . . .
C29 C 0.473(2) 0.240(2) 0.903(2) 0.055(7) Uani 1 1 d . . .
C30 C 0.435(2) 0.165(2) 0.869(2) 0.061(7) Uani 1 1 d . . .
C31 C 0.365(2) 0.077(2) 0.953(2) 0.064(8) Uani 1 1 d . . .
C32 C 0.339(2) 0.013(2) 0.910(3) 0.075(9) Uani 1 1 d . . .
H32 H 0.2915 -0.0448 0.9615 0.090 Uiso 1 1 calc R . .
C33 C 0.374(2) 0.025(2) 0.800(2) 0.071(8) Uani 1 1 d . . .
H33 H 0.3517 -0.0221 0.7752 0.086 Uiso 1 1 calc R . .
C34 C 0.445(2) 0.112(2) 0.723(2) 0.058(7) Uani 1 1 d . . .
H34 H 0.4728 0.1203 0.6467 0.069 Uiso 1 1 calc R . .
C35 C 0.366(2) 0.136(2) 1.098(2) 0.070(8) Uani 1 1 d . . .
H35 H 0.3421 0.1266 1.1753 0.084 Uiso 1 1 calc R . .
C36 C 0.331(2) 0.065(2) 1.064(2) 0.075(9) Uani 1 1 d . . .
H36 H 0.2833 0.0083 1.1189 0.090 Uiso 1 1 calc R . .


_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
Er1 O1 2.260(16) . ?
Er1 O4 2.274(16) 2_666 ?
Er1 O2 2.306(14) 2_666 ?
Er1 O5 2.398(14) . ?
Er1 O8 2.419(13) . ?
Er1 O7 2.431(16) . ?
Er1 N2 2.530(18) . ?
Er1 N1 2.536(19) . ?
Er1 O4 2.894(14) . ?
Br1 C3 1.90(2) . ?
Br2 C11 1.83(2) . ?
Br3 C23 1.85(2) . ?
N1 C25 1.28(3) . ?
N1 C29 1.34(3) . ?
N2 C34 1.32(3) . ?
N2 C30 1.38(3) . ?
O1 C1 1.31(3) . ?
O2 C1 1.24(2) . ?
O2 Er1 2.306(14) 2_666 ?
O3 C6 1.33(3) . ?
O3 C8 1.43(3) . ?
O4 C9 1.24(2) . ?
O4 Er1 2.274(16) 2_666 ?
O5 C9 1.25(2) . ?
O6 C14 1.41(3) . ?
O6 C16 1.48(3) . ?
O7 C17 1.24(2) . ?
O8 C17 1.25(3) . ?
O9 C20 1.35(3) . ?
O9 C24 1.38(3) . ?
C1 C2 1.52(3) . ?
C2 C3 1.38(3) . ?
C2 C7 1.39(3) . ?
C3 C4 1.36(3) . ?
C4 C5 1.35(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.40(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.38(3) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.52(3) . ?
C10 C15 1.39(3) . ?
C10 C11 1.44(3) . ?
C11 C12 1.42(3) . ?
C12 C13 1.38(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.32(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.37(3) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.53(3) . ?
C18 C19 1.35(3) . ?
C18 C23 1.45(3) . ?
C19 C20 1.44(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.40(3) . ?
C21 C22 1.38(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.39(3) . ?
C22 H22 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.42(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.35(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.41(4) . ?
C27 H27 0.9300 . ?
C28 C35 1.37(3) . ?
C28 C29 1.38(3) . ?
C29 C30 1.47(3) . ?
C30 C31 1.41(3) . ?
C31 C36 1.34(3) . ?
C31 C32 1.34(4) . ?
C32 C33 1.33(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.40(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.39(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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 Er1 O4 77.0(5) . 2_666 ?
O1 Er1 O2 130.5(5) . 2_666 ?
O4 Er1 O2 77.0(5) 2_666 2_666 ?
O1 Er1 O5 77.7(5) . . ?
O4 Er1 O5 124.5(5) 2_666 . ?
O2 Er1 O5 83.6(5) 2_666 . ?
O1 Er1 O8 90.5(5) . . ?
O4 Er1 O8 152.0(5) 2_666 . ?
O2 Er1 O8 128.3(6) 2_666 . ?
O5 Er1 O8 75.5(5) . . ?
O1 Er1 O7 141.0(5) . . ?
O4 Er1 O7 142.0(5) 2_666 . ?
O2 Er1 O7 74.2(5) 2_666 . ?
O5 Er1 O7 76.2(5) . . ?
O8 Er1 O7 55.1(5) . . ?
O1 Er1 N2 75.3(6) . . ?
O4 Er1 N2 80.9(6) 2_666 . ?
O2 Er1 N2 139.3(6) 2_666 . ?
O5 Er1 N2 136.8(6) . . ?
O8 Er1 N2 71.7(6) . . ?
O7 Er1 N2 105.8(6) . . ?
O1 Er1 N1 134.5(6) . . ?
O4 Er1 N1 77.2(6) 2_666 . ?
O2 Er1 N1 77.8(6) 2_666 . ?
O5 Er1 N1 147.2(6) . . ?
O8 Er1 N1 95.2(5) . . ?
O7 Er1 N1 72.9(6) . . ?
N2 Er1 N1 64.0(7) . . ?
O1 Er1 O4 67.4(5) . . ?
O4 Er1 O4 76.6(5) 2_666 . ?
O2 Er1 O4 66.0(5) 2_666 . ?
O5 Er1 O4 48.1(4) . . ?
O8 Er1 O4 121.8(5) . . ?
O7 Er1 O4 112.5(5) . . ?
N2 Er1 O4 139.8(6) . . ?
N1 Er1 O4 139.1(5) . . ?
C25 N1 C29 117(2) . . ?
C25 N1 Er1 122.5(17) . . ?
C29 N1 Er1 120.7(17) . . ?
C34 N2 C30 116(2) . . ?
C34 N2 Er1 122.9(16) . . ?
C30 N2 Er1 120.8(16) . . ?
C1 O1 Er1 136.8(13) . . ?
C1 O2 Er1 140.3(15) . 2_666 ?
C6 O3 C8 119(2) . . ?
C9 O4 Er1 172.0(16) . 2_666 ?
C9 O4 Er1 81.8(14) . . ?
Er1 O4 Er1 103.4(5) 2_666 . ?
C9 O5 Er1 105.4(14) . . ?
C14 O6 C16 116(2) . . ?
C17 O7 Er1 87.7(14) . . ?
C17 O8 Er1 88.2(13) . . ?
C20 O9 C24 121(2) . . ?
O2 C1 O1 125(2) . . ?
O2 C1 C2 116(2) . . ?
O1 C1 C2 118.8(19) . . ?
C3 C2 C7 117(2) . . ?
C3 C2 C1 126(2) . . ?
C7 C2 C1 116.2(19) . . ?
C4 C3 C2 121(2) . . ?
C4 C3 Br1 117.2(18) . . ?
C2 C3 Br1 121.4(19) . . ?
C5 C4 C3 118(2) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 126(3) . . ?
C4 C5 H5 117.1 . . ?
C6 C5 H5 117.1 . . ?
O3 C6 C7 125(2) . . ?
O3 C6 C5 122(3) . . ?
C7 C6 C5 113(3) . . ?
C6 C7 C2 124(2) . . ?
C6 C7 H7 117.8 . . ?
C2 C7 H7 117.8 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 O5 125(2) . . ?
O4 C9 C10 118(2) . . ?
O5 C9 C10 117(2) . . ?
C15 C10 C11 121(2) . . ?
C15 C10 C9 120(2) . . ?
C11 C10 C9 120(2) . . ?
C12 C11 C10 119(2) . . ?
C12 C11 Br2 121(2) . . ?
C10 C11 Br2 120.7(17) . . ?
C13 C12 C11 116(3) . . ?
C13 C12 H12 121.9 . . ?
C11 C12 H12 121.9 . . ?
C14 C13 C12 124(3) . . ?
C14 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
C13 C14 C15 123(2) . . ?
C13 C14 O6 128(2) . . ?
C15 C14 O6 110(2) . . ?
C14 C15 C10 117(2) . . ?
C14 C15 H15 121.4 . . ?
C10 C15 H15 121.4 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 O8 129(2) . . ?
O7 C17 C18 118(2) . . ?
O8 C17 C18 113(2) . . ?
C19 C18 C23 119(2) . . ?
C19 C18 C17 118(2) . . ?
C23 C18 C17 123(2) . . ?
C18 C19 C20 122(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
O9 C20 C21 127(2) . . ?
O9 C20 C19 114(2) . . ?
C21 C20 C19 118(2) . . ?
C22 C21 C20 120(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 119(2) . . ?
C22 C23 Br3 117(2) . . ?
C18 C23 Br3 123.9(18) . . ?
O9 C24 H24A 109.5 . . ?
O9 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O9 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 125(2) . . ?
N1 C25 H25 117.7 . . ?
C26 C25 H25 117.7 . . ?
C27 C26 C25 115(3) . . ?
C27 C26 H26 122.6 . . ?
C25 C26 H26 122.6 . . ?
C26 C27 C28 124(3) . . ?
C26 C27 H27 118.2 . . ?
C28 C27 H27 118.2 . . ?
C35 C28 C29 123(3) . . ?
C35 C28 C27 124(3) . . ?
C29 C28 C27 113(3) . . ?
N1 C29 C28 127(3) . . ?
N1 C29 C30 118(2) . . ?
C28 C29 C30 115(2) . . ?
N2 C30 C31 124(3) . . ?
N2 C30 C29 116(2) . . ?
C31 C30 C29 120(2) . . ?
C36 C31 C32 127(3) . . ?
C36 C31 C30 120(3) . . ?
C32 C31 C30 113(3) . . ?
C33 C32 C31 126(3) . . ?
C33 C32 H32 116.9 . . ?
C31 C32 H32 116.9 . . ?
C32 C33 C34 116(3) . . ?
C32 C33 H33 121.8 . . ?
C34 C33 H33 121.8 . . ?
N2 C34 C33 124(2) . . ?
N2 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
C28 C35 C36 121(3) . . ?
C28 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 121(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Er1 N1 C25 -154.5(17) . . . . ?
O4 Er1 N1 C25 -97.7(19) 2_666 . . . ?
O2 Er1 N1 C25 -18.5(19) 2_666 . . . ?
O5 Er1 N1 C25 38(2) . . . . ?
O8 Er1 N1 C25 109.6(19) . . . . ?
O7 Er1 N1 C25 58.5(19) . . . . ?
N2 Er1 N1 C25 176(2) . . . . ?
O4 Er1 N1 C25 -46(2) . . . . ?
O1 Er1 N1 C29 20(2) . . . . ?
O4 Er1 N1 C29 76.6(17) 2_666 . . . ?
O2 Er1 N1 C29 155.8(18) 2_666 . . . ?
O5 Er1 N1 C29 -147.3(16) . . . . ?
O8 Er1 N1 C29 -76.1(18) . . . . ?
O7 Er1 N1 C29 -127.1(18) . . . . ?
N2 Er1 N1 C29 -9.4(16) . . . . ?
O4 Er1 N1 C29 127.9(16) . . . . ?
O1 Er1 N2 C34 25.0(18) . . . . ?
O4 Er1 N2 C34 103.8(19) 2_666 . . . ?
O2 Er1 N2 C34 161.5(16) 2_666 . . . ?
O5 Er1 N2 C34 -28(2) . . . . ?
O8 Er1 N2 C34 -70.5(18) . . . . ?
O7 Er1 N2 C34 -114.5(19) . . . . ?
N1 Er1 N2 C34 -176(2) . . . . ?
O4 Er1 N2 C34 47(2) . . . . ?
O1 Er1 N2 C30 -150.7(18) . . . . ?
O4 Er1 N2 C30 -71.9(17) 2_666 . . . ?
O2 Er1 N2 C30 -14(2) 2_666 . . . ?
O5 Er1 N2 C30 156.2(15) . . . . ?
O8 Er1 N2 C30 113.7(18) . . . . ?
O7 Er1 N2 C30 69.7(17) . . . . ?
N1 Er1 N2 C30 8.2(16) . . . . ?
O4 Er1 N2 C30 -128.3(16) . . . . ?
O4 Er1 O1 C1 19(2) 2_666 . . . ?
O2 Er1 O1 C1 -41(2) 2_666 . . . ?
O5 Er1 O1 C1 -111(2) . . . . ?
O8 Er1 O1 C1 174(2) . . . . ?
O7 Er1 O1 C1 -160.1(18) . . . . ?
N2 Er1 O1 C1 103(2) . . . . ?
N1 Er1 O1 C1 76(2) . . . . ?
O4 Er1 O1 C1 -62(2) . . . . ?
O1 Er1 O4 C9 -92.6(14) . . . . ?
O4 Er1 O4 C9 -173.9(17) 2_666 . . . ?
O2 Er1 O4 C9 104.6(15) 2_666 . . . ?
O5 Er1 O4 C9 1.0(14) . . . . ?
O8 Er1 O4 C9 -16.9(16) . . . . ?
O7 Er1 O4 C9 45.0(15) . . . . ?
N2 Er1 O4 C9 -116.2(15) . . . . ?
N1 Er1 O4 C9 134.6(15) . . . . ?
O1 Er1 O4 Er1 81.3(6) . . . 2_666 ?
O4 Er1 O4 Er1 0.0 2_666 . . 2_666 ?
O2 Er1 O4 Er1 -81.6(6) 2_666 . . 2_666 ?
O5 Er1 O4 Er1 174.8(9) . . . 2_666 ?
O8 Er1 O4 Er1 157.0(6) . . . 2_666 ?
O7 Er1 O4 Er1 -141.1(5) . . . 2_666 ?
N2 Er1 O4 Er1 57.7(10) . . . 2_666 ?
N1 Er1 O4 Er1 -51.5(11) . . . 2_666 ?
O1 Er1 O5 C9 69.6(15) . . . . ?
O4 Er1 O5 C9 5.1(17) 2_666 . . . ?
O2 Er1 O5 C9 -64.3(15) 2_666 . . . ?
O8 Er1 O5 C9 163.4(16) . . . . ?
O7 Er1 O5 C9 -139.6(15) . . . . ?
N2 Er1 O5 C9 122.0(15) . . . . ?
N1 Er1 O5 C9 -119.8(16) . . . . ?
O4 Er1 O5 C9 -1.0(14) . . . . ?
O1 Er1 O7 C17 -35.3(16) . . . . ?
O4 Er1 O7 C17 146.1(13) 2_666 . . . ?
O2 Er1 O7 C17 -171.7(14) 2_666 . . . ?
O5 Er1 O7 C17 -84.6(13) . . . . ?
O8 Er1 O7 C17 -2.8(12) . . . . ?
N2 Er1 O7 C17 50.7(14) . . . . ?
N1 Er1 O7 C17 106.5(14) . . . . ?
O4 Er1 O7 C17 -116.8(13) . . . . ?
O1 Er1 O8 C17 163.0(13) . . . . ?
O4 Er1 O8 C17 -134.6(14) 2_666 . . . ?
O2 Er1 O8 C17 16.5(15) 2_666 . . . ?
O5 Er1 O8 C17 85.9(13) . . . . ?
O7 Er1 O8 C17 2.8(12) . . . . ?
N2 Er1 O8 C17 -122.6(14) . . . . ?
N1 Er1 O8 C17 -62.2(14) . . . . ?
O4 Er1 O8 C17 99.5(13) . . . . ?
Er1 O2 C1 O1 3(4) 2_666 . . . ?
Er1 O2 C1 C2 -177.9(14) 2_666 . . . ?
Er1 O1 C1 O2 28(3) . . . . ?
Er1 O1 C1 C2 -151.1(15) . . . . ?
O2 C1 C2 C3 147(2) . . . . ?
O1 C1 C2 C3 -33(3) . . . . ?
O2 C1 C2 C7 -31(3) . . . . ?
O1 C1 C2 C7 149(2) . . . . ?
C7 C2 C3 C4 -7(3) . . . . ?
C1 C2 C3 C4 175(2) . . . . ?
C7 C2 C3 Br1 172.8(16) . . . . ?
C1 C2 C3 Br1 -5(3) . . . . ?
C2 C3 C4 C5 3(4) . . . . ?
Br1 C3 C4 C5 -176.5(17) . . . . ?
C3 C4 C5 C6 2(4) . . . . ?
C8 O3 C6 C7 -5(4) . . . . ?
C8 O3 C6 C5 176(2) . . . . ?
C4 C5 C6 O3 177(2) . . . . ?
C4 C5 C6 C7 -2(4) . . . . ?
O3 C6 C7 C2 179(2) . . . . ?
C5 C6 C7 C2 -2(3) . . . . ?
C3 C2 C7 C6 6(4) . . . . ?
C1 C2 C7 C6 -175(2) . . . . ?
Er1 O4 C9 O5 -133(10) 2_666 . . . ?
Er1 O4 C9 O5 -2(2) . . . . ?
Er1 O4 C9 C10 46(13) 2_666 . . . ?
Er1 O4 C9 C10 177(2) . . . . ?
Er1 O5 C9 O4 2(3) . . . . ?
Er1 O5 C9 C10 -177.0(17) . . . . ?
O4 C9 C10 C15 -102(3) . . . . ?
O5 C9 C10 C15 77(3) . . . . ?
O4 C9 C10 C11 82(3) . . . . ?
O5 C9 C10 C11 -99(3) . . . . ?
C15 C10 C11 C12 6(4) . . . . ?
C9 C10 C11 C12 -178(2) . . . . ?
C15 C10 C11 Br2 -178.6(18) . . . . ?
C9 C10 C11 Br2 -3(3) . . . . ?
C10 C11 C12 C13 -7(4) . . . . ?
Br2 C11 C12 C13 178.0(19) . . . . ?
C11 C12 C13 C14 4(4) . . . . ?
C12 C13 C14 C15 0(5) . . . . ?
C12 C13 C14 O6 176(2) . . . . ?
C16 O6 C14 C13 1(4) . . . . ?
C16 O6 C14 C15 178(2) . . . . ?
C13 C14 C15 C10 -1(4) . . . . ?
O6 C14 C15 C10 -178(2) . . . . ?
C11 C10 C15 C14 -2(4) . . . . ?
C9 C10 C15 C14 -178(2) . . . . ?
Er1 O7 C17 O8 6(3) . . . . ?
Er1 O7 C17 C18 -176.7(19) . . . . ?
Er1 O8 C17 O7 -6(3) . . . . ?
Er1 O8 C17 C18 176.6(17) . . . . ?
O7 C17 C18 C19 -147(2) . . . . ?
O8 C17 C18 C19 31(3) . . . . ?
O7 C17 C18 C23 30(3) . . . . ?
O8 C17 C18 C23 -152(2) . . . . ?
C23 C18 C19 C20 -1(4) . . . . ?
C17 C18 C19 C20 176(2) . . . . ?
C24 O9 C20 C21 -4(4) . . . . ?
C24 O9 C20 C19 -173(2) . . . . ?
C18 C19 C20 O9 175(2) . . . . ?
C18 C19 C20 C21 5(4) . . . . ?
O9 C20 C21 C22 -177(3) . . . . ?
C19 C20 C21 C22 -8(4) . . . . ?
C20 C21 C22 C23 8(4) . . . . ?
C21 C22 C23 C18 -5(4) . . . . ?
C21 C22 C23 Br3 174(2) . . . . ?
C19 C18 C23 C22 1(4) . . . . ?
C17 C18 C23 C22 -176(2) . . . . ?
C19 C18 C23 Br3 -177.3(19) . . . . ?
C17 C18 C23 Br3 5(4) . . . . ?
C29 N1 C25 C26 3(4) . . . . ?
Er1 N1 C25 C26 177.5(17) . . . . ?
N1 C25 C26 C27 -9(4) . . . . ?
C25 C26 C27 C28 12(4) . . . . ?
C26 C27 C28 C35 171(3) . . . . ?
C26 C27 C28 C29 -9(4) . . . . ?
C25 N1 C29 C28 0(4) . . . . ?
Er1 N1 C29 C28 -174.6(19) . . . . ?
C25 N1 C29 C30 -175(2) . . . . ?
Er1 N1 C29 C30 10(3) . . . . ?
C35 C28 C29 N1 -177(2) . . . . ?
C27 C28 C29 N1 3(4) . . . . ?
C35 C28 C29 C30 -2(4) . . . . ?
C27 C28 C29 C30 178(2) . . . . ?
C34 N2 C30 C31 -1(4) . . . . ?
Er1 N2 C30 C31 175.0(19) . . . . ?
C34 N2 C30 C29 177(2) . . . . ?
Er1 N2 C30 C29 -7(3) . . . . ?
N1 C29 C30 N2 -2(3) . . . . ?
C28 C29 C30 N2 -178(2) . . . . ?
N1 C29 C30 C31 176(2) . . . . ?
C28 C29 C30 C31 0(4) . . . . ?
N2 C30 C31 C36 179(2) . . . . ?
C29 C30 C31 C36 1(4) . . . . ?
N2 C30 C31 C32 -1(4) . . . . ?
C29 C30 C31 C32 -179(2) . . . . ?
C36 C31 C32 C33 -179(3) . . . . ?
C30 C31 C32 C33 1(4) . . . . ?
C31 C32 C33 C34 0(4) . . . . ?
C30 N2 C34 C33 3(4) . . . . ?
Er1 N2 C34 C33 -173.4(19) . . . . ?
C32 C33 C34 N2 -2(4) . . . . ?
C29 C28 C35 C36 2(4) . . . . ?
C27 C28 C35 C36 -178(3) . . . . ?
C32 C31 C36 C35 179(3) . . . . ?
C30 C31 C36 C35 -1(4) . . . . ?
C28 C35 C36 C31 0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         2.110
_refine_diff_density_min         -2.395
_refine_diff_density_rms         0.273
####################################################################### 
# 
# 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_130922a
_database_code_depnum_ccdc_archive 'CCDC 1023985'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H52 Br6 Ho2 N4 O18'
_chemical_formula_weight         2070.50

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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3030(11)
_cell_length_b                   13.0809(12)
_cell_length_c                   13.1291(14)
_cell_angle_alpha                61.6480(10)
_cell_angle_beta                 74.2230(10)
_cell_angle_gamma                77.406(2)
_cell_volume                     1779.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2632
_cell_measurement_theta_min      2.729
_cell_measurement_theta_max      24.863

_exptl_crystal_description       Block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    5.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2651
_exptl_absorpt_correction_T_max  0.5271
_exptl_absorpt_process_details   sadabs

_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            8892
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.1079
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6149
_reflns_number_gt                4363
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0897P)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         6149
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1716
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.58682(4) 0.35384(4) 0.60645(4) 0.02434(18) Uani 1 1 d . . .
Br1 Br 0.54898(12) 0.15411(13) 0.38264(14) 0.0610(4) Uani 1 1 d . . .
Br2 Br 0.81987(12) 0.69738(12) 0.27983(12) 0.0548(4) Uani 1 1 d . . .
Br3 Br 0.88205(11) 0.21117(12) 0.87650(12) 0.0522(4) Uani 1 1 d . . .
N1 N 0.5437(8) 0.3183(8) 0.8214(8) 0.040(2) Uani 1 1 d . . .
N2 N 0.4741(8) 0.1834(8) 0.7531(8) 0.038(2) Uani 1 1 d . . .
O1 O 0.4939(6) 0.3204(6) 0.4952(6) 0.0338(17) Uani 1 1 d . . .
O2 O 0.3756(6) 0.4756(6) 0.4078(6) 0.0331(17) Uani 1 1 d . . .
O3 O 0.0453(7) 0.2914(8) 0.4326(8) 0.057(2) Uani 1 1 d . . .
O4 O 0.5888(6) 0.5461(6) 0.3761(6) 0.0335(17) Uani 1 1 d . . .
O5 O 0.7209(6) 0.3997(7) 0.4253(6) 0.0375(18) Uani 1 1 d . . .
O6 O 0.7914(9) 0.4791(8) -0.0229(8) 0.066(3) Uani 1 1 d . . .
O7 O 0.7659(6) 0.3062(7) 0.6682(7) 0.0390(19) Uani 1 1 d . . .
O8 O 0.7090(6) 0.1749(6) 0.6426(7) 0.0377(19) Uani 1 1 d . . .
O9 O 1.0478(8) -0.1029(9) 0.6347(9) 0.068(3) Uani 1 1 d . . .
C1 C 0.4117(9) 0.3694(9) 0.4441(9) 0.028(2) Uani 1 1 d . . .
C2 C 0.3462(9) 0.2939(9) 0.4290(9) 0.031(2) Uani 1 1 d . . .
C3 C 0.3903(9) 0.1985(10) 0.4095(10) 0.034(3) Uani 1 1 d . . .
C4 C 0.3163(11) 0.1327(10) 0.4052(11) 0.043(3) Uani 1 1 d . . .
H4 H 0.3464 0.0661 0.3944 0.052 Uiso 1 1 calc R . .
C5 C 0.2049(11) 0.1628(11) 0.4161(11) 0.050(3) Uani 1 1 d . . .
H5 H 0.1577 0.1164 0.4158 0.060 Uiso 1 1 calc R . .
C6 C 0.1597(10) 0.2652(10) 0.4279(10) 0.040(3) Uani 1 1 d . . .
C7 C 0.2294(9) 0.3289(10) 0.4349(9) 0.034(3) Uani 1 1 d . . .
H7 H 0.1989 0.3965 0.4437 0.040 Uiso 1 1 calc R . .
C8 C -0.0037(10) 0.3897(13) 0.4501(14) 0.065(4) Uani 1 1 d . . .
H8A H 0.0035 0.3771 0.5263 0.098 Uiso 1 1 calc R . .
H8B H -0.0826 0.4036 0.4458 0.098 Uiso 1 1 calc R . .
H8C H 0.0343 0.4562 0.3901 0.098 Uiso 1 1 calc R . .
C9 C 0.6820(9) 0.4929(10) 0.3504(9) 0.031(2) Uani 1 1 d . . .
C10 C 0.7473(9) 0.5402(10) 0.2260(10) 0.036(3) Uani 1 1 d . . .
C11 C 0.8108(10) 0.6316(10) 0.1812(10) 0.038(3) Uani 1 1 d . . .
C12 C 0.8682(12) 0.6764(12) 0.0661(11) 0.054(3) Uani 1 1 d . . .
H12 H 0.9090 0.7401 0.0358 0.065 Uiso 1 1 calc R . .
C13 C 0.8644(12) 0.6264(12) -0.0032(11) 0.055(4) Uani 1 1 d . . .
H13 H 0.9046 0.6551 -0.0807 0.066 Uiso 1 1 calc R . .
C14 C 0.8018(12) 0.5338(12) 0.0403(11) 0.051(3) Uani 1 1 d . . .
C15 C 0.7437(10) 0.4895(11) 0.1564(10) 0.042(3) Uani 1 1 d . . .
H15 H 0.7025 0.4260 0.1870 0.051 Uiso 1 1 calc R . .
C16 C 0.8471(16) 0.5222(15) -0.1423(13) 0.090(6) Uani 1 1 d . . .
H16A H 0.8253 0.6045 -0.1825 0.135 Uiso 1 1 calc R . .
H16B H 0.8262 0.4828 -0.1788 0.135 Uiso 1 1 calc R . .
H16C H 0.9278 0.5086 -0.1468 0.135 Uiso 1 1 calc R . .
C17 C 0.7782(9) 0.2084(10) 0.6705(9) 0.034(3) Uani 1 1 d . . .
C18 C 0.8800(9) 0.1242(10) 0.7119(10) 0.038(3) Uani 1 1 d . . .
C19 C 0.9212(10) 0.0473(10) 0.6628(11) 0.045(3) Uani 1 1 d . . .
H19 H 0.8847 0.0503 0.6079 0.053 Uiso 1 1 calc R . .
C20 C 1.0149(10) -0.0346(11) 0.6915(12) 0.050(3) Uani 1 1 d . . .
C21 C 1.0676(12) -0.0393(12) 0.7765(13) 0.060(4) Uani 1 1 d . . .
H21 H 1.1303 -0.0932 0.7981 0.072 Uiso 1 1 calc R . .
C22 C 1.0268(11) 0.0355(12) 0.8274(12) 0.054(3) Uani 1 1 d . . .
H22 H 1.0604 0.0306 0.8852 0.064 Uiso 1 1 calc R . .
C23 C 0.9359(9) 0.1179(10) 0.7931(10) 0.039(3) Uani 1 1 d . . .
C24 C 1.1340(15) -0.1959(14) 0.6668(17) 0.092(6) Uani 1 1 d . . .
H24A H 1.2055 -0.1654 0.6450 0.137 Uiso 1 1 calc R . .
H24B H 1.1380 -0.2422 0.6266 0.137 Uiso 1 1 calc R . .
H24C H 1.1175 -0.2436 0.7505 0.137 Uiso 1 1 calc R . .
C25 C 0.5853(12) 0.3801(11) 0.8550(11) 0.050(3) Uani 1 1 d . . .
H25 H 0.6377 0.4318 0.8006 0.061 Uiso 1 1 calc R . .
C26 C 0.5524(13) 0.3701(13) 0.9710(12) 0.062(4) Uani 1 1 d . . .
H26 H 0.5803 0.4162 0.9925 0.075 Uiso 1 1 calc R . .
C27 C 0.4796(13) 0.2918(13) 1.0494(12) 0.064(4) Uani 1 1 d . . .
H27 H 0.4583 0.2840 1.1261 0.077 Uiso 1 1 calc R . .
C28 C 0.4352(12) 0.2231(12) 1.0215(11) 0.057(4) Uani 1 1 d . . .
C29 C 0.4749(11) 0.2381(11) 0.9011(10) 0.047(3) Uani 1 1 d . . .
C30 C 0.4365(10) 0.1667(10) 0.8669(10) 0.043(3) Uani 1 1 d . . .
C31 C 0.3664(12) 0.0786(12) 0.9503(12) 0.057(4) Uani 1 1 d . . .
C32 C 0.3412(12) 0.0065(12) 0.9156(13) 0.063(4) Uani 1 1 d . . .
H32 H 0.2981 -0.0545 0.9699 0.076 Uiso 1 1 calc R . .
C33 C 0.3778(11) 0.0211(11) 0.8024(13) 0.057(4) Uani 1 1 d . . .
H33 H 0.3590 -0.0279 0.7781 0.068 Uiso 1 1 calc R . .
C34 C 0.4445(10) 0.1120(10) 0.7238(11) 0.045(3) Uani 1 1 d . . .
H34 H 0.4694 0.1225 0.6463 0.054 Uiso 1 1 calc R . .
C35 C 0.3670(13) 0.1345(14) 1.0993(13) 0.069(4) Uani 1 1 d . . .
H35 H 0.3436 0.1226 1.1774 0.083 Uiso 1 1 calc R . .
C36 C 0.3336(13) 0.0656(13) 1.0671(13) 0.072(5) Uani 1 1 d . . .
H36 H 0.2877 0.0076 1.1229 0.086 Uiso 1 1 calc R . .


_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
Ho1 O4 2.284(7) 2_666 ?
Ho1 O2 2.287(7) 2_666 ?
Ho1 O1 2.316(6) . ?
Ho1 O5 2.383(7) . ?
Ho1 O8 2.400(7) . ?
Ho1 O7 2.406(7) . ?
Ho1 N2 2.534(9) . ?
Ho1 N1 2.552(9) . ?
Ho1 O4 2.869(7) . ?
Br1 C3 1.897(11) . ?
Br2 C11 1.899(11) . ?
Br3 C23 1.910(12) . ?
N1 C25 1.323(14) . ?
N1 C29 1.333(15) . ?
N2 C34 1.310(14) . ?
N2 C30 1.361(14) . ?
O1 C1 1.249(12) . ?
O2 C1 1.255(12) . ?
O2 Ho1 2.287(7) 2_666 ?
O3 C6 1.366(14) . ?
O3 C8 1.391(15) . ?
O4 C9 1.256(12) . ?
O4 Ho1 2.284(7) 2_666 ?
O5 C9 1.243(12) . ?
O6 C14 1.371(14) . ?
O6 C16 1.410(17) . ?
O7 C17 1.243(12) . ?
O8 C17 1.239(12) . ?
O9 C20 1.353(15) . ?
O9 C24 1.406(16) . ?
C1 C2 1.511(13) . ?
C2 C3 1.360(14) . ?
C2 C7 1.403(15) . ?
C3 C4 1.410(15) . ?
C4 C5 1.328(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(14) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.496(15) . ?
C10 C11 1.370(15) . ?
C10 C15 1.373(15) . ?
C11 C12 1.373(17) . ?
C12 C13 1.364(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(17) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.509(15) . ?
C18 C19 1.378(16) . ?
C18 C23 1.381(15) . ?
C19 C20 1.390(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.406(18) . ?
C21 C22 1.372(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(16) . ?
C22 H22 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.414(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.34(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(19) . ?
C27 H27 0.9300 . ?
C28 C35 1.387(19) . ?
C28 C29 1.450(16) . ?
C29 C30 1.415(17) . ?
C30 C31 1.411(17) . ?
C31 C32 1.344(19) . ?
C31 C36 1.41(2) . ?
C32 C33 1.361(19) . ?
C32 H32 0.9300 . ?
C33 C34 1.398(16) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.33(2) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
O4 Ho1 O2 76.4(2) 2_666 2_666 ?
O4 Ho1 O1 76.1(2) 2_666 . ?
O2 Ho1 O1 130.9(2) 2_666 . ?
O4 Ho1 O5 124.1(3) 2_666 . ?
O2 Ho1 O5 85.2(3) 2_666 . ?
O1 Ho1 O5 77.7(3) . . ?
O4 Ho1 O8 151.5(3) 2_666 . ?
O2 Ho1 O8 128.6(2) 2_666 . ?
O1 Ho1 O8 91.7(2) . . ?
O5 Ho1 O8 76.7(3) . . ?
O4 Ho1 O7 142.6(2) 2_666 . ?
O2 Ho1 O7 75.4(3) 2_666 . ?
O1 Ho1 O7 141.3(3) . . ?
O5 Ho1 O7 77.2(3) . . ?
O8 Ho1 O7 54.0(2) . . ?
O4 Ho1 N2 81.0(3) 2_666 . ?
O2 Ho1 N2 138.2(3) 2_666 . ?
O1 Ho1 N2 74.8(3) . . ?
O5 Ho1 N2 136.2(3) . . ?
O8 Ho1 N2 70.9(3) . . ?
O7 Ho1 N2 104.9(3) . . ?
O4 Ho1 N1 77.5(3) 2_666 . ?
O2 Ho1 N1 77.1(3) 2_666 . ?
O1 Ho1 N1 133.6(3) . . ?
O5 Ho1 N1 148.1(3) . . ?
O8 Ho1 N1 93.8(3) . . ?
O7 Ho1 N1 72.8(3) . . ?
N2 Ho1 N1 63.9(3) . . ?
O4 Ho1 O4 76.4(3) 2_666 . ?
O2 Ho1 O4 66.3(2) 2_666 . ?
O1 Ho1 O4 68.1(2) . . ?
O5 Ho1 O4 48.0(2) . . ?
O8 Ho1 O4 123.3(2) . . ?
O7 Ho1 O4 113.0(2) . . ?
N2 Ho1 O4 140.1(3) . . ?
N1 Ho1 O4 138.9(3) . . ?
C25 N1 C29 119.2(10) . . ?
C25 N1 Ho1 121.6(8) . . ?
C29 N1 Ho1 119.2(8) . . ?
C34 N2 C30 117.2(10) . . ?
C34 N2 Ho1 123.1(8) . . ?
C30 N2 Ho1 119.7(7) . . ?
C1 O1 Ho1 136.5(7) . . ?
C1 O2 Ho1 141.4(6) . 2_666 ?
C6 O3 C8 116.3(9) . . ?
C9 O4 Ho1 170.2(7) . 2_666 ?
C9 O4 Ho1 83.2(6) . . ?
Ho1 O4 Ho1 103.6(3) 2_666 . ?
C9 O5 Ho1 107.0(7) . . ?
C14 O6 C16 117.6(12) . . ?
C17 O7 Ho1 91.4(6) . . ?
C17 O8 Ho1 91.7(6) . . ?
C20 O9 C24 120.7(11) . . ?
O1 C1 O2 125.7(9) . . ?
O1 C1 C2 117.7(10) . . ?
O2 C1 C2 116.6(9) . . ?
C3 C2 C7 118.7(10) . . ?
C3 C2 C1 126.1(10) . . ?
C7 C2 C1 115.2(9) . . ?
C2 C3 C4 119.1(10) . . ?
C2 C3 Br1 122.0(8) . . ?
C4 C3 Br1 118.9(8) . . ?
C5 C4 C3 122.1(11) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 119.2(11) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 O3 125.7(11) . . ?
C7 C6 C5 119.7(11) . . ?
O3 C6 C5 114.6(10) . . ?
C6 C7 C2 121.0(10) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 O4 121.8(10) . . ?
O5 C9 C10 118.5(10) . . ?
O4 C9 C10 119.7(10) . . ?
C11 C10 C15 119.8(11) . . ?
C11 C10 C9 121.4(10) . . ?
C15 C10 C9 118.8(10) . . ?
C10 C11 C12 121.0(11) . . ?
C10 C11 Br2 119.5(8) . . ?
C12 C11 Br2 119.4(9) . . ?
C13 C12 C11 119.2(12) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.7(12) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
O6 C14 C13 125.0(12) . . ?
O6 C14 C15 115.4(12) . . ?
C13 C14 C15 119.7(11) . . ?
C10 C15 C14 119.6(12) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C17 O7 122.9(10) . . ?
O8 C17 C18 117.8(10) . . ?
O7 C17 C18 119.3(10) . . ?
C19 C18 C23 117.3(10) . . ?
C19 C18 C17 116.5(10) . . ?
C23 C18 C17 126.2(10) . . ?
C18 C19 C20 123.1(11) . . ?
C18 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
O9 C20 C19 116.9(11) . . ?
O9 C20 C21 125.6(11) . . ?
C19 C20 C21 117.5(12) . . ?
C22 C21 C20 120.2(12) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.1(12) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 121.7(11) . . ?
C22 C23 Br3 116.0(9) . . ?
C18 C23 Br3 121.9(9) . . ?
O9 C24 H24A 109.5 . . ?
O9 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O9 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 122.1(13) . . ?
N1 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 117.9(14) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C26 C27 C28 123.1(13) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C35 126.3(14) . . ?
C27 C28 C29 115.1(13) . . ?
C35 C28 C29 118.2(14) . . ?
N1 C29 C30 119.2(11) . . ?
N1 C29 C28 122.3(12) . . ?
C30 C29 C28 118.5(12) . . ?
N2 C30 C31 122.2(12) . . ?
N2 C30 C29 117.3(10) . . ?
C31 C30 C29 120.4(12) . . ?
C32 C31 C36 123.6(14) . . ?
C32 C31 C30 117.8(13) . . ?
C36 C31 C30 118.5(14) . . ?
C31 C32 C33 121.1(12) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C34 117.9(13) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
N2 C34 C33 123.7(13) . . ?
N2 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
C36 C35 C28 122.9(14) . . ?
C36 C35 H35 118.6 . . ?
C28 C35 H35 118.6 . . ?
C35 C36 C31 121.5(14) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Ho1 N1 C25 -98.9(10) 2_666 . . . ?
O2 Ho1 N1 C25 -20.2(9) 2_666 . . . ?
O1 Ho1 N1 C25 -155.3(8) . . . . ?
O5 Ho1 N1 C25 37.9(12) . . . . ?
O8 Ho1 N1 C25 108.6(9) . . . . ?
O7 Ho1 N1 C25 58.3(9) . . . . ?
N2 Ho1 N1 C25 175.2(10) . . . . ?
O4 Ho1 N1 C25 -47.3(11) . . . . ?
O4 Ho1 N1 C29 79.0(9) 2_666 . . . ?
O2 Ho1 N1 C29 157.7(10) 2_666 . . . ?
O1 Ho1 N1 C29 22.5(11) . . . . ?
O5 Ho1 N1 C29 -144.2(8) . . . . ?
O8 Ho1 N1 C29 -73.5(9) . . . . ?
O7 Ho1 N1 C29 -123.8(9) . . . . ?
N2 Ho1 N1 C29 -7.0(9) . . . . ?
O4 Ho1 N1 C29 130.6(8) . . . . ?
O4 Ho1 N2 C34 103.6(9) 2_666 . . . ?
O2 Ho1 N2 C34 161.3(8) 2_666 . . . ?
O1 Ho1 N2 C34 25.7(9) . . . . ?
O5 Ho1 N2 C34 -27.2(11) . . . . ?
O8 Ho1 N2 C34 -71.6(9) . . . . ?
O7 Ho1 N2 C34 -114.2(9) . . . . ?
N1 Ho1 N2 C34 -176.0(10) . . . . ?
O4 Ho1 N2 C34 47.8(11) . . . . ?
O4 Ho1 N2 C30 -72.9(8) 2_666 . . . ?
O2 Ho1 N2 C30 -15.2(10) 2_666 . . . ?
O1 Ho1 N2 C30 -150.8(9) . . . . ?
O5 Ho1 N2 C30 156.3(8) . . . . ?
O8 Ho1 N2 C30 111.9(9) . . . . ?
O7 Ho1 N2 C30 69.4(9) . . . . ?
N1 Ho1 N2 C30 7.5(8) . . . . ?
O4 Ho1 N2 C30 -128.7(8) . . . . ?
O4 Ho1 O1 C1 22.4(10) 2_666 . . . ?
O2 Ho1 O1 C1 -35.3(11) 2_666 . . . ?
O5 Ho1 O1 C1 -107.8(10) . . . . ?
O8 Ho1 O1 C1 176.3(10) . . . . ?
O7 Ho1 O1 C1 -158.4(9) . . . . ?
N2 Ho1 O1 C1 106.6(10) . . . . ?
N1 Ho1 O1 C1 79.3(10) . . . . ?
O4 Ho1 O1 C1 -58.3(9) . . . . ?
O4 Ho1 O4 C9 -172.8(7) 2_666 . . . ?
O2 Ho1 O4 C9 106.2(6) 2_666 . . . ?
O1 Ho1 O4 C9 -92.6(6) . . . . ?
O5 Ho1 O4 C9 0.4(6) . . . . ?
O8 Ho1 O4 C9 -15.6(6) . . . . ?
O7 Ho1 O4 C9 45.4(6) . . . . ?
N2 Ho1 O4 C9 -115.6(6) . . . . ?
N1 Ho1 O4 C9 135.3(6) . . . . ?
O4 Ho1 O4 Ho1 0.0 2_666 . . 2_666 ?
O2 Ho1 O4 Ho1 -80.9(3) 2_666 . . 2_666 ?
O1 Ho1 O4 Ho1 80.2(3) . . . 2_666 ?
O5 Ho1 O4 Ho1 173.2(4) . . . 2_666 ?
O8 Ho1 O4 Ho1 157.3(2) . . . 2_666 ?
O7 Ho1 O4 Ho1 -141.8(3) . . . 2_666 ?
N2 Ho1 O4 Ho1 57.2(5) . . . 2_666 ?
N1 Ho1 O4 Ho1 -51.9(5) . . . 2_666 ?
O4 Ho1 O5 C9 7.6(8) 2_666 . . . ?
O2 Ho1 O5 C9 -62.5(7) 2_666 . . . ?
O1 Ho1 O5 C9 71.2(7) . . . . ?
O8 Ho1 O5 C9 166.0(7) . . . . ?
O7 Ho1 O5 C9 -138.5(7) . . . . ?
N2 Ho1 O5 C9 123.2(7) . . . . ?
N1 Ho1 O5 C9 -118.6(7) . . . . ?
O4 Ho1 O5 C9 -0.4(6) . . . . ?
O4 Ho1 O7 C17 146.0(6) 2_666 . . . ?
O2 Ho1 O7 C17 -171.9(7) 2_666 . . . ?
O1 Ho1 O7 C17 -32.9(8) . . . . ?
O5 Ho1 O7 C17 -83.6(6) . . . . ?
O8 Ho1 O7 C17 -0.9(6) . . . . ?
N2 Ho1 O7 C17 51.3(7) . . . . ?
N1 Ho1 O7 C17 107.3(7) . . . . ?
O4 Ho1 O7 C17 -116.2(6) . . . . ?
O4 Ho1 O8 C17 -135.1(7) 2_666 . . . ?
O2 Ho1 O8 C17 12.0(7) 2_666 . . . ?
O1 Ho1 O8 C17 161.5(6) . . . . ?
O5 Ho1 O8 C17 84.6(6) . . . . ?
O7 Ho1 O8 C17 0.9(6) . . . . ?
N2 Ho1 O8 C17 -125.2(7) . . . . ?
N1 Ho1 O8 C17 -64.6(7) . . . . ?
O4 Ho1 O8 C17 96.7(6) . . . . ?
Ho1 O1 C1 O2 24.5(16) . . . . ?
Ho1 O1 C1 C2 -152.6(7) . . . . ?
Ho1 O2 C1 O1 2.3(18) 2_666 . . . ?
Ho1 O2 C1 C2 179.5(7) 2_666 . . . ?
O1 C1 C2 C3 -34.6(15) . . . . ?
O2 C1 C2 C3 148.0(11) . . . . ?
O1 C1 C2 C7 146.0(10) . . . . ?
O2 C1 C2 C7 -31.4(13) . . . . ?
C7 C2 C3 C4 -4.9(16) . . . . ?
C1 C2 C3 C4 175.8(10) . . . . ?
C7 C2 C3 Br1 172.9(8) . . . . ?
C1 C2 C3 Br1 -6.4(16) . . . . ?
C2 C3 C4 C5 2.0(18) . . . . ?
Br1 C3 C4 C5 -175.9(10) . . . . ?
C3 C4 C5 C6 2.4(19) . . . . ?
C8 O3 C6 C7 -2.3(18) . . . . ?
C8 O3 C6 C5 177.0(11) . . . . ?
C4 C5 C6 C7 -3.7(18) . . . . ?
C4 C5 C6 O3 176.9(11) . . . . ?
O3 C6 C7 C2 -180.0(11) . . . . ?
C5 C6 C7 C2 0.8(17) . . . . ?
C3 C2 C7 C6 3.6(16) . . . . ?
C1 C2 C7 C6 -177.0(10) . . . . ?
Ho1 O5 C9 O4 0.8(12) . . . . ?
Ho1 O5 C9 C10 -177.5(7) . . . . ?
Ho1 O4 C9 O5 -135(4) 2_666 . . . ?
Ho1 O4 C9 O5 -0.6(9) . . . . ?
Ho1 O4 C9 C10 43(5) 2_666 . . . ?
Ho1 O4 C9 C10 177.6(9) . . . . ?
O5 C9 C10 C11 -103.1(13) . . . . ?
O4 C9 C10 C11 78.6(14) . . . . ?
O5 C9 C10 C15 76.2(14) . . . . ?
O4 C9 C10 C15 -102.1(13) . . . . ?
C15 C10 C11 C12 2.3(19) . . . . ?
C9 C10 C11 C12 -178.3(12) . . . . ?
C15 C10 C11 Br2 -177.7(9) . . . . ?
C9 C10 C11 Br2 1.7(15) . . . . ?
C10 C11 C12 C13 -2(2) . . . . ?
Br2 C11 C12 C13 177.9(10) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C16 O6 C14 C13 -1(2) . . . . ?
C16 O6 C14 C15 178.8(13) . . . . ?
C12 C13 C14 O6 178.9(13) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C11 C10 C15 C14 -1.9(18) . . . . ?
C9 C10 C15 C14 178.7(11) . . . . ?
O6 C14 C15 C10 -178.7(11) . . . . ?
C13 C14 C15 C10 1(2) . . . . ?
Ho1 O8 C17 O7 -1.6(11) . . . . ?
Ho1 O8 C17 C18 176.7(9) . . . . ?
Ho1 O7 C17 O8 1.6(11) . . . . ?
Ho1 O7 C17 C18 -176.7(9) . . . . ?
O8 C17 C18 C19 32.1(16) . . . . ?
O7 C17 C18 C19 -149.5(11) . . . . ?
O8 C17 C18 C23 -148.5(12) . . . . ?
O7 C17 C18 C23 29.9(18) . . . . ?
C23 C18 C19 C20 0.0(19) . . . . ?
C17 C18 C19 C20 179.5(12) . . . . ?
C24 O9 C20 C19 -173.4(14) . . . . ?
C24 O9 C20 C21 7(2) . . . . ?
C18 C19 C20 O9 -178.6(12) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
O9 C20 C21 C22 179.5(14) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C21 C22 C23 C18 3(2) . . . . ?
C21 C22 C23 Br3 176.8(11) . . . . ?
C19 C18 C23 C22 -2.3(19) . . . . ?
C17 C18 C23 C22 178.3(12) . . . . ?
C19 C18 C23 Br3 -175.5(9) . . . . ?
C17 C18 C23 Br3 5.2(17) . . . . ?
C29 N1 C25 C26 -4.8(19) . . . . ?
Ho1 N1 C25 C26 173.1(10) . . . . ?
N1 C25 C26 C27 2(2) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C26 C27 C28 C35 174.6(15) . . . . ?
C26 C27 C28 C29 2(2) . . . . ?
C25 N1 C29 C30 -175.9(11) . . . . ?
Ho1 N1 C29 C30 6.2(16) . . . . ?
C25 N1 C29 C28 5.8(19) . . . . ?
Ho1 N1 C29 C28 -172.1(9) . . . . ?
C27 C28 C29 N1 -4(2) . . . . ?
C35 C28 C29 N1 -177.7(13) . . . . ?
C27 C28 C29 C30 177.5(12) . . . . ?
C35 C28 C29 C30 3.9(19) . . . . ?
C34 N2 C30 C31 -1.4(18) . . . . ?
Ho1 N2 C30 C31 175.2(10) . . . . ?
C34 N2 C30 C29 175.6(11) . . . . ?
Ho1 N2 C30 C29 -7.8(14) . . . . ?
N1 C29 C30 N2 1.0(18) . . . . ?
C28 C29 C30 N2 179.3(11) . . . . ?
N1 C29 C30 C31 178.0(12) . . . . ?
C28 C29 C30 C31 -3.6(19) . . . . ?
N2 C30 C31 C32 3(2) . . . . ?
C29 C30 C31 C32 -173.9(13) . . . . ?
N2 C30 C31 C36 178.4(12) . . . . ?
C29 C30 C31 C36 2(2) . . . . ?
C36 C31 C32 C33 -178.1(14) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C30 N2 C34 C33 -0.3(18) . . . . ?
Ho1 N2 C34 C33 -176.8(10) . . . . ?
C32 C33 C34 N2 0(2) . . . . ?
C27 C28 C35 C36 -175.0(15) . . . . ?
C29 C28 C35 C36 -2(2) . . . . ?
C28 C35 C36 C31 0(3) . . . . ?
C32 C31 C36 C35 175.4(16) . . . . ?
C30 C31 C36 C35 0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         3.285
_refine_diff_density_min         -4.478
_refine_diff_density_rms         0.230
####################################################################### 
# 
# 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_131026c
_database_code_depnum_ccdc_archive 'CCDC 1023986'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H52 Br6 N4 O18 Sm2'
_chemical_formula_weight         2041.34

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'
O O 0.0492 0.0322 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4625(11)
_cell_length_b                   13.2328(12)
_cell_length_c                   13.5772(14)
_cell_angle_alpha                60.8420(10)
_cell_angle_beta                 69.7760(10)
_cell_angle_gamma                71.198(2)
_cell_volume                     1802.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1054
_cell_measurement_theta_min      6.6570
_cell_measurement_theta_max      51.6120

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             990
_exptl_absorpt_coefficient_mu    16.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1281
_exptl_absorpt_correction_T_max  0.4904
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            11012
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_sigmaI/netI    0.2325
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.83
_diffrn_reflns_theta_max         66.03
_reflns_number_total             6273
_reflns_number_gt                2748
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0445P)²+3.8298P] 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     SHELXL
_refine_ls_extinction_coef       0.00089(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6273
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.0974
_refine_ls_wR_factor_ref         0.2596
_refine_ls_wR_factor_gt          0.1717
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.40823(10) 0.64603(10) 0.39371(10) 0.0445(4) Uani 1 1 d . . .
Br1 Br 0.6160(2) 0.1655(2) 0.3532(3) 0.0757(9) Uani 1 1 d . . .
Br2 Br 0.8382(3) 0.6659(3) 0.2911(3) 0.0791(9) Uani 1 1 d . . .
Br3 Br 0.1339(2) 0.7643(2) 0.1229(2) 0.0764(9) Uani 1 1 d . . .
N1 N 0.5372(16) 0.8070(16) 0.2409(16) 0.058(5) Uani 1 1 d . . .
N2 N 0.4617(16) 0.6777(16) 0.1781(15) 0.056(5) Uani 1 1 d . . .
O1 O 0.3896(12) 0.4660(13) 0.4037(12) 0.056(4) Uani 1 1 d . . .
O2 O 0.5158(12) 0.3094(12) 0.4977(11) 0.052(4) Uani 1 1 d . . .
O3 O 0.0937(14) 0.2541(14) 0.4441(14) 0.070(5) Uani 1 1 d . . .
O4 O 0.5947(13) 0.5290(12) 0.3918(12) 0.053(4) Uani 1 1 d . . .
O5 O 0.7482(12) 0.3829(12) 0.4226(12) 0.057(4) Uani 1 1 d . . .
O6 O 0.7948(16) 0.4939(15) -0.0280(15) 0.084(6) Uani 1 1 d . . .
O7 O 0.2737(13) 0.8377(13) 0.3370(12) 0.061(4) Uani 1 1 d . . .
O8 O 0.2258(12) 0.6946(12) 0.3335(12) 0.053(4) Uani 1 1 d . . .
O9 O -0.1044(14) 1.1464(15) 0.2905(15) 0.079(5) Uani 1 1 d . . .
C1 C 0.436(2) 0.359(2) 0.4402(19) 0.056(6) Uani 1 1 d . . .
C2 C 0.3884(19) 0.2806(19) 0.4203(19) 0.052(6) Uani 1 1 d . . .
C3 C 0.451(2) 0.188(2) 0.3950(19) 0.057(6) Uani 1 1 d . . .
C4 C 0.397(2) 0.118(2) 0.3887(19) 0.063(7) Uani 1 1 d . . .
H4 H 0.4422 0.0565 0.3683 0.075 Uiso 1 1 calc R . .
C5 C 0.276(2) 0.133(2) 0.4111(19) 0.063(7) Uani 1 1 d . . .
H5 H 0.2396 0.0805 0.4135 0.075 Uiso 1 1 calc R . .
C6 C 0.215(2) 0.234(2) 0.430(2) 0.057(6) Uani 1 1 d . . .
C7 C 0.264(2) 0.310(2) 0.4343(18) 0.061(6) Uani 1 1 d . . .
H7 H 0.2196 0.3764 0.4458 0.073 Uiso 1 1 calc R . .
C8 C 0.0246(19) 0.353(2) 0.465(2) 0.077(8) Uani 1 1 d . . .
H8A H 0.0245 0.3410 0.5407 0.115 Uiso 1 1 calc R . .
H8B H -0.0537 0.3633 0.4605 0.115 Uiso 1 1 calc R . .
H8C H 0.0560 0.4222 0.4078 0.115 Uiso 1 1 calc R . .
C9 C 0.694(2) 0.477(2) 0.359(2) 0.059(6) Uani 1 1 d . . .
C10 C 0.754(2) 0.5268(19) 0.2335(19) 0.054(6) Uani 1 1 d . . .
C11 C 0.823(2) 0.611(2) 0.194(2) 0.061(6) Uani 1 1 d . . .
C12 C 0.879(2) 0.660(2) 0.076(2) 0.071(7) Uani 1 1 d . . .
H12 H 0.9215 0.7183 0.0497 0.085 Uiso 1 1 calc R . .
C13 C 0.873(2) 0.626(2) 0.000(2) 0.072(7) Uani 1 1 d . . .
H13 H 0.9106 0.6600 -0.0772 0.086 Uiso 1 1 calc R . .
C14 C 0.809(2) 0.538(2) 0.038(2) 0.064(7) Uani 1 1 d . . .
C15 C 0.754(2) 0.486(2) 0.1568(19) 0.061(6) Uani 1 1 d . . .
H15 H 0.7161 0.4234 0.1838 0.073 Uiso 1 1 calc R . .
C16 C 0.844(2) 0.549(2) -0.152(2) 0.085(9) Uani 1 1 d . . .
H16A H 0.8173 0.6324 -0.1812 0.127 Uiso 1 1 calc R . .
H16B H 0.8186 0.5184 -0.1906 0.127 Uiso 1 1 calc R . .
H16C H 0.9271 0.5309 -0.1666 0.127 Uiso 1 1 calc R . .
C17 C 0.2097(19) 0.8033(19) 0.3107(18) 0.052(6) Uani 1 1 d . . .
C18 C 0.1105(19) 0.884(2) 0.2616(19) 0.060(6) Uani 1 1 d . . .
C19 C 0.0584(19) 0.8739(19) 0.1906(19) 0.061(6) Uani 1 1 d . . .
C20 C -0.040(2) 0.952(2) 0.152(2) 0.067(7) Uani 1 1 d . . .
H20 H -0.0716 0.9439 0.1045 0.080 Uiso 1 1 calc R . .
C21 C -0.0905(19) 1.043(2) 0.188(2) 0.063(7) Uani 1 1 d . . .
H21 H -0.1547 1.0977 0.1611 0.076 Uiso 1 1 calc R . .
C22 C -0.046(2) 1.054(2) 0.262(2) 0.070(8) Uani 1 1 d . . .
C23 C 0.0495(18) 0.9731(19) 0.3006(18) 0.062(7) Uani 1 1 d . . .
H23 H 0.0751 0.9775 0.3549 0.074 Uiso 1 1 calc R . .
C24 C -0.064(2) 1.163(2) 0.366(2) 0.098(10) Uani 1 1 d . . .
H24A H -0.0554 1.0902 0.4338 0.147 Uiso 1 1 calc R . .
H24B H -0.1183 1.2225 0.3882 0.147 Uiso 1 1 calc R . .
H24C H 0.0105 1.1868 0.3272 0.147 Uiso 1 1 calc R . .
C25 C 0.5604(17) 0.8715(19) 0.2752(19) 0.051(5) Uani 1 1 d . . .
H25 H 0.5339 0.8611 0.3519 0.061 Uiso 1 1 calc R . .
C26 C 0.623(2) 0.953(2) 0.197(2) 0.070(7) Uani 1 1 d . . .
H26 H 0.6409 0.9984 0.2225 0.084 Uiso 1 1 calc R . .
C27 C 0.6643(18) 0.975(2) 0.083(2) 0.063(7) Uani 1 1 d . . .
H27 H 0.7099 1.0321 0.0315 0.076 Uiso 1 1 calc R . .
C28 C 0.633(2) 0.907(2) 0.046(2) 0.067(7) Uani 1 1 d . . .
C29 C 0.564(2) 0.826(2) 0.132(2) 0.060(6) Uani 1 1 d . . .
C30 C 0.529(2) 0.759(2) 0.094(2) 0.064(7) Uani 1 1 d . . .
C31 C 0.563(2) 0.774(2) -0.021(2) 0.064(7) Uani 1 1 d . . .
C32 C 0.519(2) 0.711(2) -0.052(2) 0.065(7) Uani 1 1 d . . .
H32 H 0.5377 0.7199 -0.1277 0.078 Uiso 1 1 calc R . .
C33 C 0.447(2) 0.635(2) 0.0325(19) 0.068(7) Uani 1 1 d . . .
H33 H 0.4129 0.5956 0.0139 0.082 Uiso 1 1 calc R . .
C34 C 0.424(2) 0.619(2) 0.1462(19) 0.062(7) Uani 1 1 d . . .
H34 H 0.3799 0.5629 0.2033 0.074 Uiso 1 1 calc R . .
C35 C 0.669(2) 0.929(2) -0.075(2) 0.069(7) Uani 1 1 d . . .
H35 H 0.7158 0.9838 -0.1302 0.083 Uiso 1 1 calc R . .
C36 C 0.631(2) 0.864(2) -0.103(2) 0.071(8) Uani 1 1 d . . .
H36 H 0.6502 0.8779 -0.1805 0.086 Uiso 1 1 calc R . .


_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
Sm1 O4 2.340(14) . ?
Sm1 O2 2.364(12) 2_666 ?
Sm1 O1 2.401(14) . ?
Sm1 O8 2.466(12) . ?
Sm1 O7 2.467(14) . ?
Sm1 O5 2.521(14) 2_666 ?
Sm1 N2 2.613(17) . ?
Sm1 N1 2.650(19) . ?
Sm1 O4 2.694(13) 2_666 ?
Sm1 C9 2.93(2) 2_666 ?
Sm1 Sm1 4.061(2) 2_666 ?
Br1 C3 1.89(2) . ?
Br2 C11 1.86(2) . ?
Br3 C19 1.91(2) . ?
N1 C25 1.29(2) . ?
N1 C29 1.32(3) . ?
N2 C34 1.31(3) . ?
N2 C30 1.37(3) . ?
O1 C1 1.25(2) . ?
O2 C1 1.28(2) . ?
O2 Sm1 2.364(11) 2_666 ?
O3 C6 1.41(2) . ?
O3 C8 1.42(2) . ?
O4 C9 1.25(2) . ?
O4 Sm1 2.694(13) 2_666 ?
O5 C9 1.25(2) . ?
O5 Sm1 2.521(14) 2_666 ?
O6 C14 1.36(3) . ?
O6 C16 1.46(2) . ?
O7 C17 1.25(2) . ?
O8 C17 1.28(2) . ?
O9 C22 1.37(3) . ?
O9 C24 1.42(3) . ?
C1 C2 1.51(3) . ?
C2 C3 1.36(3) . ?
C2 C7 1.44(3) . ?
C3 C4 1.37(3) . ?
C4 C5 1.39(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.40(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.37(3) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.50(3) . ?
C9 Sm1 2.93(2) 2_666 ?
C10 C15 1.39(3) . ?
C10 C11 1.41(3) . ?
C11 C12 1.40(3) . ?
C12 C13 1.35(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.40(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.42(3) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.46(3) . ?
C18 C19 1.41(3) . ?
C18 C23 1.41(3) . ?
C19 C20 1.39(3) . ?
C20 C21 1.40(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.38(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.38(3) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.32(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.37(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.41(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.40(3) . ?
C28 C35 1.45(3) . ?
C29 C30 1.44(3) . ?
C30 C31 1.41(3) . ?
C31 C32 1.40(3) . ?
C31 C36 1.44(3) . ?
C32 C33 1.36(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.39(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.35(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
O4 Sm1 O2 76.7(5) . 2_666 ?
O4 Sm1 O1 74.3(5) . . ?
O2 Sm1 O1 134.0(4) 2_666 . ?
O4 Sm1 O8 144.0(5) . . ?
O2 Sm1 O8 139.2(5) 2_666 . ?
O1 Sm1 O8 75.0(5) . . ?
O4 Sm1 O7 152.6(5) . . ?
O2 Sm1 O7 92.7(5) 2_666 . ?
O1 Sm1 O7 127.6(5) . . ?
O8 Sm1 O7 52.6(5) . . ?
O4 Sm1 O5 122.5(5) . 2_666 ?
O2 Sm1 O5 76.6(5) 2_666 2_666 ?
O1 Sm1 O5 89.8(5) . 2_666 ?
O8 Sm1 O5 75.6(5) . 2_666 ?
O7 Sm1 O5 78.0(5) . 2_666 ?
O4 Sm1 N2 82.4(5) . . ?
O2 Sm1 N2 134.7(6) 2_666 . ?
O1 Sm1 N2 75.2(5) . . ?
O8 Sm1 N2 71.8(5) . . ?
O7 Sm1 N2 87.7(5) . . ?
O5 Sm1 N2 146.7(5) 2_666 . ?
O4 Sm1 N1 79.4(5) . . ?
O2 Sm1 N1 73.8(5) 2_666 . ?
O1 Sm1 N1 132.9(5) . . ?
O8 Sm1 N1 109.1(5) . . ?
O7 Sm1 N1 73.3(5) . . ?
O5 Sm1 N1 137.2(5) 2_666 . ?
N2 Sm1 N1 63.0(6) . . ?
O4 Sm1 O4 72.6(5) . 2_666 ?
O2 Sm1 O4 68.9(4) 2_666 2_666 ?
O1 Sm1 O4 68.7(4) . 2_666 ?
O8 Sm1 O4 112.5(5) . 2_666 ?
O7 Sm1 O4 127.5(5) . 2_666 ?
O5 Sm1 O4 50.4(4) 2_666 2_666 ?
N2 Sm1 O4 140.3(5) . 2_666 ?
N1 Sm1 O4 137.4(5) . 2_666 ?
O4 Sm1 C9 97.6(6) . 2_666 ?
O2 Sm1 C9 70.8(6) 2_666 2_666 ?
O1 Sm1 C9 78.5(6) . 2_666 ?
O8 Sm1 C9 94.3(6) . 2_666 ?
O7 Sm1 C9 102.7(6) . 2_666 ?
O5 Sm1 C9 25.1(5) 2_666 2_666 ?
N2 Sm1 C9 152.7(6) . 2_666 ?
N1 Sm1 C9 144.1(6) . 2_666 ?
O4 Sm1 C9 25.3(5) 2_666 2_666 ?
O4 Sm1 Sm1 39.3(3) . 2_666 ?
O2 Sm1 Sm1 68.2(3) 2_666 2_666 ?
O1 Sm1 Sm1 66.6(3) . 2_666 ?
O8 Sm1 Sm1 136.0(3) . 2_666 ?
O7 Sm1 Sm1 156.2(3) . 2_666 ?
O5 Sm1 Sm1 83.5(3) 2_666 2_666 ?
N2 Sm1 Sm1 115.8(4) . 2_666 ?
N1 Sm1 Sm1 112.5(4) . 2_666 ?
O4 Sm1 Sm1 33.4(3) 2_666 2_666 ?
C9 Sm1 Sm1 58.4(4) 2_666 2_666 ?
C25 N1 C29 123(2) . . ?
C25 N1 Sm1 118.4(15) . . ?
C29 N1 Sm1 118.1(16) . . ?
C34 N2 C30 118(2) . . ?
C34 N2 Sm1 121.6(16) . . ?
C30 N2 Sm1 120.3(15) . . ?
C1 O1 Sm1 139.5(14) . . ?
C1 O2 Sm1 136.8(13) . 2_666 ?
C6 O3 C8 118.6(17) . . ?
C9 O4 Sm1 162.4(14) . . ?
C9 O4 Sm1 88.2(13) . 2_666 ?
Sm1 O4 Sm1 107.4(5) . 2_666 ?
C9 O5 Sm1 96.2(14) . 2_666 ?
C14 O6 C16 117(2) . . ?
C17 O7 Sm1 93.8(13) . . ?
C17 O8 Sm1 93.1(12) . . ?
C22 O9 C24 118.1(18) . . ?
O1 C1 O2 126(2) . . ?
O1 C1 C2 116.7(19) . . ?
O2 C1 C2 117(2) . . ?
C3 C2 C7 120.4(19) . . ?
C3 C2 C1 126(2) . . ?
C7 C2 C1 114(2) . . ?
C2 C3 C4 120(2) . . ?
C2 C3 Br1 119.7(16) . . ?
C4 C3 Br1 119.8(18) . . ?
C3 C4 C5 123(2) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
C4 C5 C6 115(2) . . ?
C4 C5 H5 122.7 . . ?
C6 C5 H5 122.7 . . ?
C7 C6 C5 125(2) . . ?
C7 C6 O3 120(2) . . ?
C5 C6 O3 114.7(19) . . ?
C6 C7 C2 116(2) . . ?
C6 C7 H7 122.0 . . ?
C2 C7 H7 122.0 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 O5 125(2) . . ?
O4 C9 C10 119(2) . . ?
O5 C9 C10 115(2) . . ?
O4 C9 Sm1 66.6(12) . 2_666 ?
O5 C9 Sm1 58.7(12) . 2_666 ?
C10 C9 Sm1 173.5(16) . 2_666 ?
C15 C10 C11 119(2) . . ?
C15 C10 C9 123(2) . . ?
C11 C10 C9 118(2) . . ?
C12 C11 C10 119(2) . . ?
C12 C11 Br2 118(2) . . ?
C10 C11 Br2 122.5(18) . . ?
C13 C12 C11 122(3) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 120(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
O6 C14 C13 127(2) . . ?
O6 C14 C15 114(2) . . ?
C13 C14 C15 119(2) . . ?
C10 C15 C14 121(2) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 O8 119.9(18) . . ?
O7 C17 C18 121(2) . . ?
O8 C17 C18 119(2) . . ?
C19 C18 C23 115.0(19) . . ?
C19 C18 C17 127(2) . . ?
C23 C18 C17 117.5(19) . . ?
C20 C19 C18 123(2) . . ?
C20 C19 Br3 116.1(17) . . ?
C18 C19 Br3 120.4(16) . . ?
C19 C20 C21 119(2) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 121(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
O9 C22 C21 115(2) . . ?
O9 C22 C23 126(2) . . ?
C21 C22 C23 119(2) . . ?
C22 C23 C18 123(2) . . ?
C22 C23 H23 118.5 . . ?
C18 C23 H23 118.5 . . ?
O9 C24 H24A 109.5 . . ?
O9 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O9 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 118(2) . . ?
N1 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C25 C26 C27 125(3) . . ?
C25 C26 H26 117.5 . . ?
C27 C26 H26 117.5 . . ?
C26 C27 C28 116(2) . . ?
C26 C27 H27 121.8 . . ?
C28 C27 H27 121.8 . . ?
C29 C28 C27 116(2) . . ?
C29 C28 C35 124(3) . . ?
C27 C28 C35 120(3) . . ?
N1 C29 C28 122(3) . . ?
N1 C29 C30 122(2) . . ?
C28 C29 C30 116(2) . . ?
N2 C30 C31 121(3) . . ?
N2 C30 C29 116(2) . . ?
C31 C30 C29 122(3) . . ?
C32 C31 C30 118(3) . . ?
C32 C31 C36 125(2) . . ?
C30 C31 C36 116(3) . . ?
C33 C32 C31 119(2) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 119(3) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
N2 C34 C33 124(3) . . ?
N2 C34 H34 118.0 . . ?
C33 C34 H34 118.0 . . ?
C36 C35 C28 116(3) . . ?
C36 C35 H35 122.2 . . ?
C28 C35 H35 122.2 . . ?
C35 C36 C31 125(3) . . ?
C35 C36 H36 117.5 . . ?
C31 C36 H36 117.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Sm1 N1 C25 -99.3(16) . . . . ?
O2 Sm1 N1 C25 -20.2(15) 2_666 . . . ?
O1 Sm1 N1 C25 -156.0(14) . . . . ?
O8 Sm1 N1 C25 117.0(16) . . . . ?
O7 Sm1 N1 C25 77.8(16) . . . . ?
O5 Sm1 N1 C25 27.8(19) 2_666 . . . ?
N2 Sm1 N1 C25 173.8(18) . . . . ?
O4 Sm1 N1 C25 -50.0(18) 2_666 . . . ?
C9 Sm1 N1 C25 -11(2) 2_666 . . . ?
Sm1 Sm1 N1 C25 -77.7(16) 2_666 . . . ?
O4 Sm1 N1 C29 87.7(16) . . . . ?
O2 Sm1 N1 C29 166.8(17) 2_666 . . . ?
O1 Sm1 N1 C29 31.1(19) . . . . ?
O8 Sm1 N1 C29 -56.0(17) . . . . ?
O7 Sm1 N1 C29 -95.2(16) . . . . ?
O5 Sm1 N1 C29 -145.2(14) 2_666 . . . ?
N2 Sm1 N1 C29 0.9(15) . . . . ?
O4 Sm1 N1 C29 137.1(15) 2_666 . . . ?
C9 Sm1 N1 C29 176.1(14) 2_666 . . . ?
Sm1 Sm1 N1 C29 109.4(15) 2_666 . . . ?
O4 Sm1 N2 C34 99.8(17) . . . . ?
O2 Sm1 N2 C34 162.6(15) 2_666 . . . ?
O1 Sm1 N2 C34 24.1(16) . . . . ?
O8 Sm1 N2 C34 -54.7(16) . . . . ?
O7 Sm1 N2 C34 -105.9(17) . . . . ?
O5 Sm1 N2 C34 -42(2) 2_666 . . . ?
N1 Sm1 N2 C34 -178.3(18) . . . . ?
O4 Sm1 N2 C34 49.0(19) 2_666 . . . ?
C9 Sm1 N2 C34 8(2) 2_666 . . . ?
Sm1 Sm1 N2 C34 78.4(17) 2_666 . . . ?
O4 Sm1 N2 C30 -81.3(16) . . . . ?
O2 Sm1 N2 C30 -18.5(19) 2_666 . . . ?
O1 Sm1 N2 C30 -157.0(17) . . . . ?
O8 Sm1 N2 C30 124.3(16) . . . . ?
O7 Sm1 N2 C30 73.1(16) . . . . ?
O5 Sm1 N2 C30 137.0(15) 2_666 . . . ?
N1 Sm1 N2 C30 0.7(15) . . . . ?
O4 Sm1 N2 C30 -132.1(15) 2_666 . . . ?
C9 Sm1 N2 C30 -173.2(15) 2_666 . . . ?
Sm1 Sm1 N2 C30 -102.6(15) 2_666 . . . ?
O4 Sm1 O1 C1 29(2) . . . . ?
O2 Sm1 O1 C1 -24(3) 2_666 . . . ?
O8 Sm1 O1 C1 -170(2) . . . . ?
O7 Sm1 O1 C1 -170(2) . . . . ?
O5 Sm1 O1 C1 -95(2) 2_666 . . . ?
N2 Sm1 O1 C1 115(2) . . . . ?
N1 Sm1 O1 C1 87(2) . . . . ?
O4 Sm1 O1 C1 -48(2) 2_666 . . . ?
C9 Sm1 O1 C1 -73(2) 2_666 . . . ?
Sm1 Sm1 O1 C1 -12(2) 2_666 . . . ?
O2 Sm1 O4 C9 -137(5) 2_666 . . . ?
O1 Sm1 O4 C9 79(5) . . . . ?
O8 Sm1 O4 C9 46(5) . . . . ?
O7 Sm1 O4 C9 -68(5) . . . . ?
O5 Sm1 O4 C9 158(5) 2_666 . . . ?
N2 Sm1 O4 C9 2(5) . . . . ?
N1 Sm1 O4 C9 -62(5) . . . . ?
O4 Sm1 O4 C9 151(5) 2_666 . . . ?
C9 Sm1 O4 C9 154(5) 2_666 . . . ?
Sm1 Sm1 O4 C9 151(5) 2_666 . . . ?
O2 Sm1 O4 Sm1 71.7(5) 2_666 . . 2_666 ?
O1 Sm1 O4 Sm1 -72.1(5) . . . 2_666 ?
O8 Sm1 O4 Sm1 -104.6(8) . . . 2_666 ?
O7 Sm1 O4 Sm1 141.4(8) . . . 2_666 ?
O5 Sm1 O4 Sm1 7.4(7) 2_666 . . 2_666 ?
N2 Sm1 O4 Sm1 -148.8(6) . . . 2_666 ?
N1 Sm1 O4 Sm1 147.4(6) . . . 2_666 ?
O4 Sm1 O4 Sm1 0.0 2_666 . . 2_666 ?
C9 Sm1 O4 Sm1 3.6(7) 2_666 . . 2_666 ?
O4 Sm1 O7 C17 133.0(14) . . . . ?
O2 Sm1 O7 C17 -161.0(13) 2_666 . . . ?
O1 Sm1 O7 C17 -5.0(15) . . . . ?
O8 Sm1 O7 C17 -4.5(13) . . . . ?
O5 Sm1 O7 C17 -85.4(14) 2_666 . . . ?
N2 Sm1 O7 C17 64.3(14) . . . . ?
N1 Sm1 O7 C17 126.8(14) . . . . ?
O4 Sm1 O7 C17 -95.7(14) 2_666 . . . ?
C9 Sm1 O7 C17 -90.1(14) 2_666 . . . ?
Sm1 Sm1 O7 C17 -125.3(13) 2_666 . . . ?
O4 Sm1 O8 C17 -143.6(12) . . . . ?
O2 Sm1 O8 C17 41.8(16) 2_666 . . . ?
O1 Sm1 O8 C17 -176.0(13) . . . . ?
O7 Sm1 O8 C17 4.4(12) . . . . ?
O5 Sm1 O8 C17 90.2(13) 2_666 . . . ?
N2 Sm1 O8 C17 -97.0(13) . . . . ?
N1 Sm1 O8 C17 -45.2(14) . . . . ?
O4 Sm1 O8 C17 125.2(12) 2_666 . . . ?
C9 Sm1 O8 C17 107.1(13) 2_666 . . . ?
Sm1 Sm1 O8 C17 154.4(11) 2_666 . . . ?
Sm1 O1 C1 O2 5(4) . . . . ?
Sm1 O1 C1 C2 -178.7(14) . . . . ?
Sm1 O2 C1 O1 18(4) 2_666 . . . ?
Sm1 O2 C1 C2 -158.4(14) 2_666 . . . ?
O1 C1 C2 C3 144(2) . . . . ?
O2 C1 C2 C3 -40(3) . . . . ?
O1 C1 C2 C7 -38(3) . . . . ?
O2 C1 C2 C7 138(2) . . . . ?
C7 C2 C3 C4 -3(4) . . . . ?
C1 C2 C3 C4 174(2) . . . . ?
C7 C2 C3 Br1 170.1(16) . . . . ?
C1 C2 C3 Br1 -12(3) . . . . ?
C2 C3 C4 C5 -2(4) . . . . ?
Br1 C3 C4 C5 -176.0(17) . . . . ?
C3 C4 C5 C6 6(4) . . . . ?
C4 C5 C6 C7 -4(4) . . . . ?
C4 C5 C6 O3 175.6(19) . . . . ?
C8 O3 C6 C7 -1(3) . . . . ?
C8 O3 C6 C5 179(2) . . . . ?
C5 C6 C7 C2 -1(4) . . . . ?
O3 C6 C7 C2 179.1(19) . . . . ?
C3 C2 C7 C6 5(3) . . . . ?
C1 C2 C7 C6 -173.1(19) . . . . ?
Sm1 O4 C9 O5 -153(4) . . . . ?
Sm1 O4 C9 O5 -1(2) 2_666 . . . ?
Sm1 O4 C9 C10 24(7) . . . . ?
Sm1 O4 C9 C10 177(2) 2_666 . . . ?
Sm1 O4 C9 Sm1 -152(5) . . . 2_666 ?
Sm1 O5 C9 O4 1(3) 2_666 . . . ?
Sm1 O5 C9 C10 -176.8(17) 2_666 . . . ?
O4 C9 C10 C15 -98(3) . . . . ?
O5 C9 C10 C15 80(3) . . . . ?
Sm1 C9 C10 C15 55(15) 2_666 . . . ?
O4 C9 C10 C11 89(3) . . . . ?
O5 C9 C10 C11 -94(3) . . . . ?
Sm1 C9 C10 C11 -119(14) 2_666 . . . ?
C15 C10 C11 C12 7(3) . . . . ?
C9 C10 C11 C12 -179(2) . . . . ?
C15 C10 C11 Br2 -176.2(16) . . . . ?
C9 C10 C11 Br2 -2(3) . . . . ?
C10 C11 C12 C13 -3(4) . . . . ?
Br2 C11 C12 C13 179.9(19) . . . . ?
C11 C12 C13 C14 0(4) . . . . ?
C16 O6 C14 C13 -4(4) . . . . ?
C16 O6 C14 C15 176.2(19) . . . . ?
C12 C13 C14 O6 180(2) . . . . ?
C12 C13 C14 C15 -1(4) . . . . ?
C11 C10 C15 C14 -8(3) . . . . ?
C9 C10 C15 C14 178(2) . . . . ?
O6 C14 C15 C10 -176(2) . . . . ?
C13 C14 C15 C10 5(4) . . . . ?
Sm1 O7 C17 O8 8(2) . . . . ?
Sm1 O7 C17 C18 -177(2) . . . . ?
Sm1 O8 C17 O7 -8(2) . . . . ?
Sm1 O8 C17 C18 176.4(19) . . . . ?
O7 C17 C18 C19 155(2) . . . . ?
O8 C17 C18 C19 -30(4) . . . . ?
O7 C17 C18 C23 -34(3) . . . . ?
O8 C17 C18 C23 141(2) . . . . ?
C23 C18 C19 C20 6(4) . . . . ?
C17 C18 C19 C20 177(2) . . . . ?
C23 C18 C19 Br3 176.3(17) . . . . ?
C17 C18 C19 Br3 -13(4) . . . . ?
C18 C19 C20 C21 -1(4) . . . . ?
Br3 C19 C20 C21 -172.2(18) . . . . ?
C19 C20 C21 C22 -2(4) . . . . ?
C24 O9 C22 C21 -180(2) . . . . ?
C24 O9 C22 C23 1(4) . . . . ?
C20 C21 C22 O9 -179(2) . . . . ?
C20 C21 C22 C23 0(4) . . . . ?
O9 C22 C23 C18 -176(2) . . . . ?
C21 C22 C23 C18 5(4) . . . . ?
C19 C18 C23 C22 -7(4) . . . . ?
C17 C18 C23 C22 -179(2) . . . . ?
C29 N1 C25 C26 -6(3) . . . . ?
Sm1 N1 C25 C26 -178.9(15) . . . . ?
N1 C25 C26 C27 1(4) . . . . ?
C25 C26 C27 C28 2(4) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C26 C27 C28 C35 178(2) . . . . ?
C25 N1 C29 C28 9(4) . . . . ?
Sm1 N1 C29 C28 -178.8(17) . . . . ?
C25 N1 C29 C30 -175(2) . . . . ?
Sm1 N1 C29 C30 -2(3) . . . . ?
C27 C28 C29 N1 -5(4) . . . . ?
C35 C28 C29 N1 178(2) . . . . ?
C27 C28 C29 C30 178(2) . . . . ?
C35 C28 C29 C30 1(4) . . . . ?
C34 N2 C30 C31 -4(3) . . . . ?
Sm1 N2 C30 C31 177.4(15) . . . . ?
C34 N2 C30 C29 177(2) . . . . ?
Sm1 N2 C30 C29 -2(3) . . . . ?
N1 C29 C30 N2 3(3) . . . . ?
C28 C29 C30 N2 180(2) . . . . ?
N1 C29 C30 C31 -176(2) . . . . ?
C28 C29 C30 C31 0(3) . . . . ?
N2 C30 C31 C32 5(3) . . . . ?
C29 C30 C31 C32 -176(2) . . . . ?
N2 C30 C31 C36 178(2) . . . . ?
C29 C30 C31 C36 -2(3) . . . . ?
C30 C31 C32 C33 -1(3) . . . . ?
C36 C31 C32 C33 -174(2) . . . . ?
C31 C32 C33 C34 -3(3) . . . . ?
C30 N2 C34 C33 -1(3) . . . . ?
Sm1 N2 C34 C33 177.6(16) . . . . ?
C32 C33 C34 N2 5(4) . . . . ?
C29 C28 C35 C36 0(4) . . . . ?
C27 C28 C35 C36 -177(2) . . . . ?
C28 C35 C36 C31 -3(4) . . . . ?
C32 C31 C36 C35 177(2) . . . . ?
C30 C31 C36 C35 4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        66.03
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.140
_refine_diff_density_min         -2.143
_refine_diff_density_rms         0.168
