# Electronic Supplementary Material (ESI) for Metallomics.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 1897595'
loop_
_audit_author_name
_audit_author_address
MeBrQ-La
;Yulin Normal University
China
;
_audit_update_record             
;
2019-02-16 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-01-26
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H32 Br4 La N7 O5'
_chemical_formula_sum            'C42 H32 Br4 La N7 O5'
_chemical_formula_weight         1173.29
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.0817(16)
_cell_length_b                   20.6620(12)
_cell_length_c                   19.7728(11)
_cell_angle_alpha                90
_cell_angle_beta                 125.502(2)
_cell_angle_gamma                90
_cell_volume                     8674.6(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.944
_cell_measurement_theta_min      3.042
_exptl_absorpt_coefficient_mu    4.722
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5055
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
? was used for absorption correction.
R(int) was 0.1422 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.6780.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.149
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68847
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.887
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7311
_reflns_number_total             10005
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.806
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         10005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+32.3480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.22322(2) 0.30265(2) 0.71223(2) 0.03120(7) Uani 1 1 d . . . . .
Br1 Br 0.43510(3) 0.44700(3) 1.15096(3) 0.07629(18) Uani 1 1 d . . . . .
Br2 Br 0.43363(2) 0.44874(2) 0.86564(3) 0.05667(13) Uani 1 1 d . . . . .
Br3 Br 0.43581(4) 0.02743(3) 1.01196(5) 0.1131(3) Uani 1 1 d . . . . .
Br4 Br 0.17724(3) 0.06444(3) 0.78025(3) 0.06441(15) Uani 1 1 d . . . . .
O1 O 0.11955(18) 0.3040(2) 0.5589(2) 0.0773(11) Uani 1 1 d . . . . .
O2 O 0.17964(17) 0.38330(19) 0.5788(2) 0.0678(10) Uani 1 1 d . . . . .
O3 O 0.0947(2) 0.3665(2) 0.4559(2) 0.0907(14) Uani 1 1 d . . . . .
O4 O 0.30478(12) 0.38189(13) 0.78928(16) 0.0377(6) Uani 1 1 d . . . . .
O5 O 0.21941(13) 0.20120(13) 0.76823(18) 0.0411(6) Uani 1 1 d . . . . .
N1 N 0.29714(16) 0.30920(16) 0.6529(2) 0.0396(8) Uani 1 1 d . . . . .
N2 N 0.23074(17) 0.20075(17) 0.6266(2) 0.0455(9) Uani 1 1 d . . . . .
N3 N 0.33641(16) 0.24028(16) 0.8287(2) 0.0407(8) Uani 1 1 d . . . . .
N4 N 0.25703(14) 0.33460(15) 0.86786(19) 0.0354(7) Uani 1 1 d . . . . .
N5 N 0.1303(2) 0.3518(2) 0.5291(3) 0.0611(11) Uani 1 1 d . . . . .
N6 N 0.11090(16) 0.28912(17) 0.6998(2) 0.0476(9) Uani 1 1 d . . . . .
N7 N 0.15943(15) 0.40886(16) 0.7157(2) 0.0371(7) Uani 1 1 d . . . . .
C1 C 0.2655(2) 0.16290(19) 0.8190(2) 0.0380(9) Uani 1 1 d . . . . .
C2 C 0.2586(2) 0.1006(2) 0.8402(3) 0.0453(10) Uani 1 1 d . . . . .
C3 C 0.3090(3) 0.0625(2) 0.8989(3) 0.0576(13) Uani 1 1 d . . . . .
H3 H 0.3017 0.0222 0.9127 0.069 Uiso 1 1 calc R U . . .
C4 C 0.3693(3) 0.0837(2) 0.9366(3) 0.0601(13) Uani 1 1 d . . . . .
C5 C 0.3819(2) 0.1437(2) 0.9154(3) 0.0495(11) Uani 1 1 d . . . . .
C6 C 0.4418(2) 0.1676(3) 0.9459(3) 0.0640(14) Uani 1 1 d . . . . .
H6 H 0.4774 0.1439 0.9850 0.077 Uiso 1 1 calc R U . . .
C7 C 0.4481(2) 0.2253(3) 0.9185(3) 0.0632(14) Uani 1 1 d . . . . .
H7 H 0.4879 0.2415 0.9391 0.076 Uiso 1 1 calc R U . . .
C8 C 0.3946(2) 0.2598(2) 0.8594(3) 0.0489(11) Uani 1 1 d . . . . .
H8 H 0.3998 0.2987 0.8402 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3298(2) 0.18284(18) 0.8565(2) 0.0384(9) Uani 1 1 d . . . . .
C10 C 0.3283(2) 0.3633(2) 0.6643(3) 0.0520(12) Uani 1 1 d . . . . .
H10 H 0.3176 0.4002 0.6807 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3756(3) 0.3682(3) 0.6533(3) 0.0630(14) Uani 1 1 d . . . . .
H11 H 0.3961 0.4074 0.6622 0.076 Uiso 1 1 calc R U . . .
C12 C 0.3923(2) 0.3150(3) 0.6293(3) 0.0618(14) Uani 1 1 d . . . . .
C13 C 0.4448(3) 0.3175(4) 0.6177(5) 0.112(3) Uani 1 1 d . . . . .
H13A H 0.4507 0.3614 0.6077 0.168 Uiso 1 1 calc R U . . .
H13B H 0.4339 0.2911 0.5712 0.168 Uiso 1 1 calc R U . . .
H13C H 0.4830 0.3017 0.6670 0.168 Uiso 1 1 calc R U . . .
C14 C 0.3586(2) 0.2590(2) 0.6144(3) 0.0554(12) Uani 1 1 d . . . . .
H14 H 0.3679 0.2220 0.5968 0.066 Uiso 1 1 calc R U . . .
C15 C 0.31088(19) 0.2575(2) 0.6256(2) 0.0382(9) Uani 1 1 d . . . . .
C16 C 0.27225(19) 0.1985(2) 0.6074(2) 0.0394(9) Uani 1 1 d . . . . .
C17 C 0.2788(2) 0.1440(2) 0.5723(3) 0.0489(11) Uani 1 1 d . . . . .
H17 H 0.3081 0.1438 0.5598 0.059 Uiso 1 1 calc R U . . .
C18 C 0.2421(3) 0.0899(2) 0.5557(3) 0.0567(13) Uani 1 1 d . . . . .
C19 C 0.2515(3) 0.0295(3) 0.5207(4) 0.089(2) Uani 1 1 d . . . . .
H19A H 0.2816 0.0381 0.5087 0.133 Uiso 1 1 calc R U . . .
H19B H 0.2121 0.0170 0.4707 0.133 Uiso 1 1 calc R U . . .
H19C H 0.2668 -0.0048 0.5607 0.133 Uiso 1 1 calc R U . . .
C20 C 0.1996(3) 0.0926(2) 0.5745(3) 0.0639(14) Uani 1 1 d . . . . .
H20 H 0.1738 0.0572 0.5640 0.077 Uiso 1 1 calc R U . . .
C21 C 0.1951(2) 0.1478(2) 0.6092(3) 0.0596(13) Uani 1 1 d . . . . .
H21 H 0.1656 0.1487 0.6214 0.072 Uiso 1 1 calc R U . . .
C22 C 0.33447(17) 0.39427(18) 0.8677(2) 0.0346(9) Uani 1 1 d . . . . .
C23 C 0.39161(19) 0.4267(2) 0.9150(3) 0.0412(10) Uani 1 1 d . . . . .
C24 C 0.4213(2) 0.4416(2) 0.9991(3) 0.0492(11) Uani 1 1 d . . . . .
H24 H 0.4596 0.4634 1.0286 0.059 Uiso 1 1 calc R U . . .
C25 C 0.3939(2) 0.4242(2) 1.0374(3) 0.0457(11) Uani 1 1 d . . . . .
C26 C 0.33721(18) 0.38862(19) 0.9963(2) 0.0378(9) Uani 1 1 d . . . . .
C27 C 0.3060(2) 0.3673(2) 1.0312(3) 0.0465(10) Uani 1 1 d . . . . .
H27 H 0.3220 0.3778 1.0858 0.056 Uiso 1 1 calc R U . . .
C28 C 0.2530(2) 0.3315(2) 0.9853(3) 0.0477(11) Uani 1 1 d . . . . .
H28 H 0.2316 0.3183 1.0077 0.057 Uiso 1 1 calc R U . . .
C29 C 0.2304(2) 0.3145(2) 0.9039(3) 0.0423(10) Uani 1 1 d . . . . .
H29 H 0.1952 0.2879 0.8740 0.051 Uiso 1 1 calc R U . . .
C30 C 0.30910(17) 0.37287(17) 0.9116(2) 0.0332(8) Uani 1 1 d . . . . .
C31 C 0.1859(2) 0.4671(2) 0.7312(3) 0.0429(10) Uani 1 1 d . . . . .
H31 H 0.2236 0.4705 0.7365 0.052 Uiso 1 1 calc R U . . .
C32 C 0.1611(2) 0.5226(2) 0.7399(3) 0.0509(11) Uani 1 1 d . . . . .
H32 H 0.1814 0.5621 0.7497 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1056(2) 0.5193(2) 0.7340(3) 0.0558(12) Uani 1 1 d . . . . .
C34 C 0.0759(3) 0.5789(3) 0.7423(5) 0.092(2) Uani 1 1 d . . . . .
H34A H 0.0777 0.5758 0.7920 0.138 Uiso 1 1 calc R U . . .
H34B H 0.0327 0.5820 0.6950 0.138 Uiso 1 1 calc R U . . .
H34C H 0.0984 0.6167 0.7449 0.138 Uiso 1 1 calc R U . . .
C35 C 0.0788(2) 0.4587(2) 0.7192(3) 0.0532(12) Uani 1 1 d . . . . .
H35 H 0.0418 0.4541 0.7157 0.064 Uiso 1 1 calc R U . . .
C36 C 0.10505(19) 0.4048(2) 0.7093(2) 0.0394(9) Uani 1 1 d . . . . .
C37 C 0.07543(19) 0.3401(2) 0.6906(3) 0.0425(10) Uani 1 1 d . . . . .
C38 C 0.0132(2) 0.3322(3) 0.6634(3) 0.0548(12) Uani 1 1 d . . . . .
H38 H -0.0104 0.3682 0.6579 0.066 Uiso 1 1 calc R U . . .
C39 C -0.0140(2) 0.2717(3) 0.6446(3) 0.0627(14) Uani 1 1 d . . . . .
C40 C -0.0824(3) 0.2639(3) 0.6123(5) 0.096(2) Uani 1 1 d . . . . .
H40A H -0.0995 0.3052 0.6114 0.144 Uiso 1 1 calc R U . . .
H40B H -0.0854 0.2350 0.6479 0.144 Uiso 1 1 calc R U . . .
H40C H -0.1057 0.2464 0.5570 0.144 Uiso 1 1 calc R U . . .
C41 C 0.0227(2) 0.2203(3) 0.6550(4) 0.0701(16) Uani 1 1 d . . . . .
H41 H 0.0062 0.1786 0.6430 0.084 Uiso 1 1 calc R U . . .
C42 C 0.0846(2) 0.2305(2) 0.6833(3) 0.0631(14) Uani 1 1 d . . . . .
H42 H 0.1092 0.1947 0.6913 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.642(4) . ?
La1 O2 2.747(3) . ?
La1 O4 2.401(2) . ?
La1 O5 2.400(3) . ?
La1 N1 2.781(3) . ?
La1 N2 2.779(3) . ?
La1 N3 2.790(3) . ?
La1 N4 2.744(3) . ?
La1 N6 2.808(3) . ?
La1 N7 2.779(3) . ?
Br1 C25 1.901(4) . ?
Br2 C23 1.898(4) . ?
Br3 C4 1.891(5) . ?
Br4 C2 1.883(4) . ?
O1 N5 1.262(6) . ?
O2 N5 1.256(5) . ?
O3 N5 1.221(5) . ?
O4 C22 1.293(5) . ?
O5 C1 1.295(5) . ?
N1 C10 1.323(5) . ?
N1 C15 1.337(5) . ?
N2 C16 1.341(5) . ?
N2 C21 1.345(5) . ?
N3 C8 1.330(5) . ?
N3 C9 1.361(5) . ?
N4 C29 1.318(5) . ?
N4 C30 1.361(5) . ?
N6 C37 1.342(5) . ?
N6 C42 1.336(6) . ?
N7 C31 1.331(5) . ?
N7 C36 1.351(5) . ?
C1 C2 1.398(6) . ?
C1 C9 1.444(6) . ?
C2 C3 1.387(7) . ?
C3 C4 1.362(7) . ?
C4 C5 1.409(6) . ?
C5 C6 1.397(7) . ?
C5 C9 1.421(6) . ?
C6 C7 1.359(7) . ?
C7 C8 1.388(7) . ?
C10 C11 1.377(6) . ?
C11 C12 1.365(7) . ?
C12 C13 1.514(7) . ?
C12 C14 1.377(7) . ?
C14 C15 1.383(6) . ?
C15 C16 1.486(6) . ?
C16 C17 1.384(6) . ?
C17 C18 1.381(6) . ?
C18 C19 1.513(7) . ?
C18 C20 1.362(7) . ?
C20 C21 1.371(7) . ?
C22 C23 1.388(5) . ?
C22 C30 1.433(5) . ?
C23 C24 1.402(6) . ?
C24 C25 1.356(6) . ?
C25 C26 1.412(6) . ?
C26 C27 1.408(6) . ?
C26 C30 1.422(5) . ?
C27 C28 1.351(6) . ?
C28 C29 1.400(6) . ?
C31 C32 1.376(6) . ?
C32 C33 1.383(6) . ?
C33 C34 1.513(7) . ?
C33 C35 1.380(7) . ?
C35 C36 1.380(6) . ?
C36 C37 1.480(6) . ?
C37 C38 1.393(6) . ?
C38 C39 1.376(7) . ?
C39 C40 1.515(7) . ?
C39 C41 1.364(7) . ?
C41 C42 1.383(6) . ?

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 La1 O2 46.75(12) . . ?
O1 La1 N1 90.79(12) . . ?
O1 La1 N2 72.32(12) . . ?
O1 La1 N3 147.05(11) . . ?
O1 La1 N4 137.09(12) . . ?
O1 La1 N6 65.17(13) . . ?
O1 La1 N7 77.99(11) . . ?
O2 La1 N1 64.35(10) . . ?
O2 La1 N2 90.62(11) . . ?
O2 La1 N3 136.24(10) . . ?
O2 La1 N6 98.48(11) . . ?
O2 La1 N7 67.98(10) . . ?
O4 La1 O1 131.32(11) . . ?
O4 La1 O2 85.16(11) . . ?
O4 La1 N1 70.04(9) . . ?
O4 La1 N2 123.59(10) . . ?
O4 La1 N3 70.62(9) . . ?
O4 La1 N4 62.29(9) . . ?
O4 La1 N6 128.20(10) . . ?
O4 La1 N7 76.60(9) . . ?
O5 La1 O1 104.45(12) . . ?
O5 La1 O2 150.25(11) . . ?
O5 La1 O4 124.18(9) . . ?
O5 La1 N1 117.50(9) . . ?
O5 La1 N2 69.86(10) . . ?
O5 La1 N3 61.52(9) . . ?
O5 La1 N4 76.42(9) . . ?
O5 La1 N6 68.46(10) . . ?
O5 La1 N7 119.51(9) . . ?
N1 La1 N3 73.15(10) . . ?
N1 La1 N6 155.68(11) . . ?
N2 La1 N1 57.91(10) . . ?
N2 La1 N3 74.79(10) . . ?
N2 La1 N6 108.08(10) . . ?
N2 La1 N7 150.30(10) . . ?
N3 La1 N6 125.20(10) . . ?
N4 La1 O2 127.97(11) . . ?
N4 La1 N1 127.66(10) . . ?
N4 La1 N2 140.79(10) . . ?
N4 La1 N3 71.86(10) . . ?
N4 La1 N6 76.21(10) . . ?
N4 La1 N7 65.75(9) . . ?
N7 La1 N1 122.93(10) . . ?
N7 La1 N3 134.91(10) . . ?
N7 La1 N6 58.10(10) . . ?
N5 O1 La1 100.8(3) . . ?
N5 O2 La1 95.8(3) . . ?
C22 O4 La1 126.1(2) . . ?
C1 O5 La1 128.5(2) . . ?
C10 N1 La1 118.5(3) . . ?
C10 N1 C15 117.6(3) . . ?
C15 N1 La1 123.1(2) . . ?
C16 N2 La1 123.6(3) . . ?
C16 N2 C21 116.8(4) . . ?
C21 N2 La1 119.3(3) . . ?
C8 N3 La1 128.1(3) . . ?
C8 N3 C9 117.4(4) . . ?
C9 N3 La1 114.5(3) . . ?
C29 N4 La1 127.1(3) . . ?
C29 N4 C30 119.0(3) . . ?
C30 N4 La1 113.8(2) . . ?
O2 N5 O1 116.4(4) . . ?
O3 N5 O1 121.8(5) . . ?
O3 N5 O2 121.7(5) . . ?
C37 N6 La1 122.4(3) . . ?
C42 N6 La1 118.3(3) . . ?
C42 N6 C37 117.5(4) . . ?
C31 N7 La1 118.8(3) . . ?
C31 N7 C36 116.9(3) . . ?
C36 N7 La1 124.0(3) . . ?
O5 C1 C2 124.9(4) . . ?
O5 C1 C9 120.1(3) . . ?
C2 C1 C9 114.9(4) . . ?
C1 C2 Br4 118.1(4) . . ?
C3 C2 Br4 118.4(3) . . ?
C3 C2 C1 123.3(4) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 Br3 118.2(4) . . ?
C3 C4 C5 121.0(5) . . ?
C5 C4 Br3 120.6(4) . . ?
C4 C5 C9 117.8(4) . . ?
C6 C5 C4 125.3(5) . . ?
C6 C5 C9 116.8(4) . . ?
C7 C6 C5 120.1(5) . . ?
C6 C7 C8 119.5(5) . . ?
N3 C8 C7 123.4(4) . . ?
N3 C9 C1 115.0(4) . . ?
N3 C9 C5 122.7(4) . . ?
C5 C9 C1 122.2(4) . . ?
N1 C10 C11 123.6(4) . . ?
C12 C11 C10 119.5(4) . . ?
C11 C12 C13 121.5(5) . . ?
C11 C12 C14 117.2(4) . . ?
C14 C12 C13 121.3(5) . . ?
C12 C14 C15 120.5(4) . . ?
N1 C15 C14 121.5(4) . . ?
N1 C15 C16 116.7(3) . . ?
C14 C15 C16 121.8(4) . . ?
N2 C16 C15 116.7(3) . . ?
N2 C16 C17 121.7(4) . . ?
C17 C16 C15 121.7(4) . . ?
C18 C17 C16 120.6(4) . . ?
C17 C18 C19 120.2(5) . . ?
C20 C18 C17 117.6(4) . . ?
C20 C18 C19 122.1(5) . . ?
C18 C20 C21 119.4(4) . . ?
N2 C21 C20 124.0(4) . . ?
O4 C22 C23 124.4(4) . . ?
O4 C22 C30 119.9(3) . . ?
C23 C22 C30 115.7(4) . . ?
C22 C23 Br2 118.9(3) . . ?
C22 C23 C24 122.9(4) . . ?
C24 C23 Br2 118.1(3) . . ?
C25 C24 C23 119.8(4) . . ?
C24 C25 Br1 118.3(3) . . ?
C24 C25 C26 122.1(4) . . ?
C26 C25 Br1 119.6(3) . . ?
C25 C26 C30 116.7(4) . . ?
C27 C26 C25 126.2(4) . . ?
C27 C26 C30 117.1(4) . . ?
C28 C27 C26 120.0(4) . . ?
C27 C28 C29 119.4(4) . . ?
N4 C29 C28 122.8(4) . . ?
N4 C30 C22 115.8(3) . . ?
N4 C30 C26 121.5(4) . . ?
C26 C30 C22 122.6(3) . . ?
N7 C31 C32 124.3(4) . . ?
C31 C32 C33 119.5(4) . . ?
C32 C33 C34 121.8(5) . . ?
C35 C33 C32 116.0(4) . . ?
C35 C33 C34 122.2(5) . . ?
C36 C35 C33 122.0(4) . . ?
N7 C36 C35 121.1(4) . . ?
N7 C36 C37 116.5(4) . . ?
C35 C36 C37 122.4(4) . . ?
N6 C37 C36 117.2(3) . . ?
N6 C37 C38 121.2(4) . . ?
C38 C37 C36 121.7(4) . . ?
C39 C38 C37 120.9(5) . . ?
C38 C39 C40 120.5(5) . . ?
C41 C39 C38 117.4(4) . . ?
C41 C39 C40 122.1(5) . . ?
C39 C41 C42 119.6(5) . . ?
N6 C42 C41 123.4(5) . . ?

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1897598'
loop_
_audit_author_name
_audit_author_address
MeMBrQ-Ho
;Yulin Normal University
China
;
_audit_update_record             
;
2019-02-16 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 Br4 Ho N5 O5'
_chemical_formula_sum            'C32 H24 Br4 Ho N5 O5'
_chemical_formula_weight         1043.13
_chemical_melting_point          ?
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'
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   29.5503(11)
_cell_length_b                   29.9584(12)
_cell_length_c                   16.0497(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14208.5(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.500
_cell_measurement_theta_min      2.961
_shelx_estimated_absorpt_T_max   0.523
_shelx_estimated_absorpt_T_min   0.330
_exptl_absorpt_coefficient_mu    6.773
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1212 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.6086.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7968
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1437
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            219785
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.961
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9014
_reflns_number_total             16361
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         16361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+30.7694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0951
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C45(H45), C60(H60), C55(H55), C30(H30), C63(H63), C35(H35), C41(H41),
 C22(H22), C40(H40), C9(H9), C58(H58), C21(H21), C46(H46), C51(H51), C29(H29),
 C13(H13), C57(H57), C8(H8), C18(H18), C62(H62), C27(H27), C24(H24), C3(H3),
 C19(H19)
2.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C42(H42A,H42B,
 H42C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C53(H53A,H53B,H53C), C64(H64A,
 H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho2 Ho 0.32385(2) 0.56738(2) 0.09289(2) 0.03635(8) Uani 1 1 d . . . . .
Ho1 Ho 0.57249(2) 0.67401(2) 0.41345(2) 0.04395(9) Uani 1 1 d . . . . .
Br5 Br 0.37337(3) 0.73062(2) 0.15507(4) 0.0629(2) Uani 1 1 d . . . . .
Br6 Br 0.33078(3) 0.69863(3) 0.49176(4) 0.0864(3) Uani 1 1 d . . . . .
Br8 Br 0.37001(3) 0.40941(3) 0.19825(7) 0.0895(3) Uani 1 1 d . . . . .
Br4 Br 0.42976(3) 0.60021(3) 0.28929(6) 0.0818(3) Uani 1 1 d . . . . .
Br7 Br 0.55123(3) 0.46060(3) 0.15039(6) 0.0847(3) Uani 1 1 d . . . . .
Br1 Br 0.73773(3) 0.62483(4) 0.34358(5) 0.0901(3) Uani 1 1 d . . . . .
O6 O 0.33959(14) 0.63516(13) 0.1360(2) 0.0423(10) Uani 1 1 d . . . . .
O7 O 0.35307(14) 0.50467(13) 0.1366(2) 0.0449(10) Uani 1 1 d . . . . .
O10 O 0.18687(18) 0.5530(2) 0.1140(3) 0.0878(19) Uani 1 1 d . . . . .
N6 N 0.31039(15) 0.57733(16) 0.2520(3) 0.0353(12) Uani 1 1 d . . . . .
O2 O 0.51568(13) 0.63465(14) 0.3716(2) 0.0476(11) Uani 1 1 d . . . . .
C48 C 0.32195(19) 0.6197(2) 0.2767(3) 0.0356(14) Uani 1 1 d . . . . .
N2 N 0.58163(18) 0.58972(18) 0.4504(3) 0.0497(14) Uani 1 1 d . . . . .
C49 C 0.33756(18) 0.6491(2) 0.2127(3) 0.0357(14) Uani 1 1 d . . . . .
O4 O 0.5936(2) 0.75339(19) 0.3971(3) 0.0801(16) Uani 1 1 d . . . . .
O5 O 0.5454(3) 0.8080(2) 0.3946(3) 0.105(2) Uani 1 1 d . . . . .
O1 O 0.64147(14) 0.66096(16) 0.3687(2) 0.0568(12) Uani 1 1 d . . . . .
N1 N 0.57984(19) 0.68333(17) 0.2534(3) 0.0493(14) Uani 1 1 d . . . . .
C25 C 0.5921(2) 0.6911(2) 0.6204(4) 0.0443(16) Uani 1 1 d . . . . .
O8 O 0.24550(16) 0.59584(19) 0.1091(3) 0.0616(13) Uani 1 1 d . . . . .
N7 N 0.41100(17) 0.56482(17) 0.0744(3) 0.0422(12) Uani 1 1 d . . . . .
O9 O 0.25370(17) 0.52581(17) 0.0899(3) 0.0661(13) Uani 1 1 d . . . . .
N8 N 0.31297(16) 0.61251(16) -0.0376(3) 0.0393(12) Uani 1 1 d . . . . .
N4 N 0.52473(18) 0.67603(17) 0.5425(3) 0.0464(13) Uani 1 1 d . . . . .
C56 C 0.31606(18) 0.5939(2) -0.1140(3) 0.0350(14) Uani 1 1 d . . . . .
C54 C 0.2936(2) 0.6623(2) -0.1808(4) 0.0451(16) Uani 1 1 d . . . . .
C52 C 0.3337(2) 0.6775(2) 0.3796(4) 0.0510(18) Uani 1 1 d . . . . .
N9 N 0.32827(17) 0.52473(16) -0.0423(3) 0.0457(13) Uani 1 1 d . . . . .
C50 C 0.3510(2) 0.6912(2) 0.2374(3) 0.0410(15) Uani 1 1 d . . . . .
O3 O 0.5232(2) 0.7395(2) 0.4060(3) 0.0859(17) Uani 1 1 d . . . . .
C28 C 0.4709(3) 0.6730(2) 0.6855(4) 0.0574(19) Uani 1 1 d . . . . .
C59 C 0.32827(18) 0.5464(2) -0.1163(3) 0.0344(14) Uani 1 1 d . . . . .
C43 C 0.2844(2) 0.5016(2) 0.2842(4) 0.0600(19) Uani 1 1 d . . . . .
H43A H 0.262831 0.502786 0.239438 0.090 Uiso 1 1 calc GR . . . .
H43B H 0.271173 0.486393 0.330917 0.090 Uiso 1 1 calc GR . . . .
H43C H 0.310861 0.485768 0.266110 0.090 Uiso 1 1 calc GR . . . .
N10 N 0.2273(2) 0.5580(3) 0.1053(3) 0.0594(17) Uani 1 1 d . . . . .
C38 C 0.4286(2) 0.5255(2) 0.1064(3) 0.0432(16) Uani 1 1 d . . . . .
C45 C 0.2946(2) 0.5605(3) 0.3942(3) 0.0539(19) Uani 1 1 d . . . . .
H45 H 0.284851 0.539647 0.433179 0.065 Uiso 1 1 calc R . . . .
C44 C 0.29716(19) 0.5480(2) 0.3092(4) 0.0417(15) Uani 1 1 d . . . . .
C33 C 0.3956(2) 0.4939(2) 0.1364(3) 0.0423(15) Uani 1 1 d . . . . .
C60 C 0.33947(19) 0.5242(2) -0.1892(3) 0.0413(15) Uani 1 1 d . . . . .
H60 H 0.340017 0.539905 -0.239200 0.050 Uiso 1 1 calc R . . . .
C6 C 0.6231(2) 0.6738(2) 0.2274(4) 0.0469(16) Uani 1 1 d . . . . .
C47 C 0.3202(2) 0.6332(2) 0.3616(3) 0.0443(16) Uani 1 1 d . . . . .
C16 C 0.5467(2) 0.5656(2) 0.4161(4) 0.0485(16) Uani 1 1 d . . . . .
C15 C 0.5441(3) 0.5182(2) 0.4200(4) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.6545(2) 0.6611(2) 0.2909(4) 0.0492(17) Uani 1 1 d . . . . .
C37 C 0.4751(2) 0.5160(3) 0.1098(4) 0.0509(17) Uani 1 1 d . . . . .
C11 C 0.5124(2) 0.5910(2) 0.3746(3) 0.0408(15) Uani 1 1 d . . . . .
C61 C 0.3498(2) 0.4793(2) -0.1893(4) 0.0526(18) Uani 1 1 d . . . . .
C55 C 0.3065(2) 0.6183(2) -0.1853(3) 0.0418(16) Uani 1 1 d . . . . .
H55 H 0.308851 0.604591 -0.237091 0.050 Uiso 1 1 calc R . . . .
N3 N 0.61257(19) 0.69364(19) 0.5450(3) 0.0551(15) Uani 1 1 d . . . . .
C5 C 0.6360(3) 0.6751(2) 0.1421(4) 0.0530(18) Uani 1 1 d . . . . .
C2 C 0.6968(2) 0.6480(2) 0.2645(4) 0.0575(19) Uani 1 1 d . . . . .
C36 C 0.4887(2) 0.4741(3) 0.1410(4) 0.0582(19) Uani 1 1 d . . . . .
C14 C 0.5067(3) 0.4977(2) 0.3805(5) 0.070(2) Uani 1 1 d . . . . .
C12 C 0.4768(2) 0.5678(2) 0.3403(4) 0.0534(18) Uani 1 1 d . . . . .
C34 C 0.4120(2) 0.4532(2) 0.1626(4) 0.0526(17) Uani 1 1 d . . . . .
C26 C 0.5429(2) 0.68086(19) 0.6188(4) 0.0427(16) Uani 1 1 d . . . . .
C30 C 0.4800(2) 0.6711(2) 0.5389(4) 0.0590(19) Uani 1 1 d . . . . .
H30 H 0.466647 0.668543 0.486584 0.071 Uiso 1 1 calc R . . . .
C39 C 0.4405(2) 0.5950(2) 0.0468(4) 0.0531(18) Uani 1 1 d . . . . .
C4 C 0.6807(3) 0.6637(3) 0.1223(4) 0.067(2) Uani 1 1 d . . . . .
C17 C 0.6137(3) 0.5669(3) 0.4907(4) 0.068(2) Uani 1 1 d . . . . .
C63 C 0.3371(2) 0.4809(2) -0.0432(4) 0.0583(19) Uani 1 1 d . . . . .
H63 H 0.336466 0.465451 0.007065 0.070 Uiso 1 1 calc R . . . .
C35 C 0.4579(3) 0.4429(3) 0.1649(4) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.467474 0.414906 0.182583 0.075 Uiso 1 1 calc R . . . .
C23 C 0.6609(2) 0.7117(2) 0.6905(4) 0.0527(18) Uani 1 1 d . . . . .
C7 C 0.5484(3) 0.6934(2) 0.1964(4) 0.0556(18) Uani 1 1 d . . . . .
C41 C 0.5044(3) 0.5500(3) 0.0810(5) 0.071(2) Uani 1 1 d . . . . .
H41 H 0.535601 0.545780 0.082932 0.085 Uiso 1 1 calc R . . . .
C22 C 0.6809(3) 0.7146(2) 0.6144(4) 0.066(2) Uani 1 1 d . . . . .
H22 H 0.711177 0.722761 0.610252 0.079 Uiso 1 1 calc R . . . .
C40 C 0.4874(3) 0.5881(3) 0.0511(5) 0.069(2) Uani 1 1 d . . . . .
H40 H 0.506903 0.610417 0.032907 0.083 Uiso 1 1 calc R . . . .
N5 N 0.5535(3) 0.7683(3) 0.3998(3) 0.075(2) Uani 1 1 d . . . . .
C9 C 0.6021(3) 0.6867(2) 0.0848(4) 0.073(2) Uani 1 1 d . . . . .
H9 H 0.608781 0.688143 0.028190 0.087 Uiso 1 1 calc R . . . .
C58 C 0.2912(2) 0.6811(2) -0.1027(4) 0.0520(18) Uani 1 1 d . . . . .
H58 H 0.283191 0.710955 -0.096501 0.062 Uiso 1 1 calc R . . . .
C21 C 0.6564(3) 0.7054(3) 0.5436(4) 0.068(2) Uani 1 1 d . . . . .
H21 H 0.670950 0.707341 0.492307 0.082 Uiso 1 1 calc R . . . .
C46 C 0.3060(2) 0.6019(2) 0.4201(4) 0.0545(18) Uani 1 1 d . . . . .
H46 H 0.304381 0.609412 0.476210 0.065 Uiso 1 1 calc R . . . .
C51 C 0.3490(2) 0.7058(2) 0.3199(4) 0.0531(18) Uani 1 1 d . . . . .
H51 H 0.358104 0.734543 0.333797 0.064 Uiso 1 1 calc R . . . .
C29 C 0.4523(2) 0.6696(2) 0.6078(5) 0.061(2) Uani 1 1 d . . . . .
H29 H 0.421159 0.666258 0.601514 0.074 Uiso 1 1 calc R . . . .
C13 C 0.4739(3) 0.5214(3) 0.3421(4) 0.065(2) Uani 1 1 d . . . . .
H13 H 0.449620 0.506851 0.317188 0.078 Uiso 1 1 calc R . . . .
C57 C 0.3008(2) 0.6554(2) -0.0336(4) 0.0513(17) Uani 1 1 d . . . . .
H57 H 0.298639 0.668637 0.018626 0.062 Uiso 1 1 calc R . . . .
C8 C 0.5601(3) 0.6957(2) 0.1116(4) 0.068(2) Uani 1 1 d . . . . .
H8 H 0.538097 0.703690 0.072956 0.081 Uiso 1 1 calc R . . . .
C32 C 0.6868(3) 0.7213(3) 0.7701(4) 0.080(2) Uani 1 1 d . . . . .
H32A H 0.697042 0.693718 0.794041 0.120 Uiso 1 1 calc GR . . . .
H32B H 0.667364 0.736358 0.808876 0.120 Uiso 1 1 calc GR . . . .
H32C H 0.712416 0.739866 0.757716 0.120 Uiso 1 1 calc GR . . . .
C18 C 0.6123(3) 0.5203(3) 0.4979(5) 0.086(3) Uani 1 1 d . . . . .
H18 H 0.634855 0.505653 0.527728 0.103 Uiso 1 1 calc R . . . .
C62 C 0.3472(3) 0.4576(2) -0.1146(4) 0.066(2) Uani 1 1 d . . . . .
H62 H 0.352267 0.427009 -0.112126 0.079 Uiso 1 1 calc R . . . .
C31 C 0.4424(3) 0.6705(3) 0.7633(5) 0.087(3) Uani 1 1 d . . . . .
H31A H 0.433400 0.700030 0.779565 0.131 Uiso 1 1 calc GR . . . .
H31B H 0.459629 0.657053 0.807370 0.131 Uiso 1 1 calc GR . . . .
H31C H 0.415941 0.652786 0.752535 0.131 Uiso 1 1 calc GR . . . .
C42 C 0.4226(2) 0.6374(2) 0.0088(4) 0.067(2) Uani 1 1 d . . . . .
H42A H 0.412373 0.631573 -0.046863 0.100 Uiso 1 1 calc GR . . . .
H42B H 0.446289 0.659359 0.007463 0.100 Uiso 1 1 calc GR . . . .
H42C H 0.397873 0.648363 0.041714 0.100 Uiso 1 1 calc GR . . . .
Br3 Br 0.50245(5) 0.43450(3) 0.38116(6) 0.1201(4) Uani 1 1 d . . . . .
Br2 Br 0.70099(4) 0.66565(4) 0.01024(5) 0.1148(4) Uani 1 1 d . . . . .
C27 C 0.5169(3) 0.6789(2) 0.6905(4) 0.0526(18) Uani 1 1 d . . . . .
H27 H 0.530640 0.681529 0.742371 0.063 Uiso 1 1 calc R . . . .
C24 C 0.6160(2) 0.6997(2) 0.6927(4) 0.0502(17) Uani 1 1 d . . . . .
H24 H 0.601452 0.697350 0.743864 0.060 Uiso 1 1 calc R . . . .
C3 C 0.7105(3) 0.6499(3) 0.1817(5) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.739780 0.641885 0.166990 0.083 Uiso 1 1 calc R . . . .
C19 C 0.5796(4) 0.4967(3) 0.4631(5) 0.084(3) Uani 1 1 d . . . . .
H19 H 0.579928 0.465759 0.466962 0.100 Uiso 1 1 calc R . . . .
C10 C 0.5015(2) 0.7020(2) 0.2228(4) 0.069(2) Uani 1 1 d . . . . .
H10A H 0.487695 0.674579 0.240278 0.104 Uiso 1 1 calc GR . . . .
H10B H 0.484671 0.714300 0.176935 0.104 Uiso 1 1 calc GR . . . .
H10C H 0.501409 0.722859 0.268235 0.104 Uiso 1 1 calc GR . . . .
C20 C 0.6526(3) 0.5922(3) 0.5273(5) 0.090(3) Uani 1 1 d . . . . .
H20A H 0.659183 0.617659 0.493079 0.135 Uiso 1 1 calc GR . . . .
H20B H 0.678688 0.573204 0.530028 0.135 Uiso 1 1 calc GR . . . .
H20C H 0.644781 0.602031 0.582446 0.135 Uiso 1 1 calc GR . . . .
C53 C 0.2820(3) 0.6883(2) -0.2584(4) 0.066(2) Uani 1 1 d . . . . .
H53A H 0.298866 0.715613 -0.259264 0.099 Uiso 1 1 calc GR . . . .
H53B H 0.250164 0.694867 -0.258568 0.099 Uiso 1 1 calc GR . . . .
H53C H 0.289388 0.670811 -0.306618 0.099 Uiso 1 1 calc GR . . . .
C64 C 0.3643(3) 0.4566(3) -0.2681(4) 0.093(3) Uani 1 1 d . . . . .
H64A H 0.339452 0.456209 -0.306726 0.140 Uiso 1 1 calc GR . . . .
H64B H 0.373351 0.426560 -0.255910 0.140 Uiso 1 1 calc GR . . . .
H64C H 0.389229 0.472549 -0.292199 0.140 Uiso 1 1 calc GR . . . .


_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
Ho2 O6 2.195(4) . ?
Ho2 O7 2.183(4) . ?
Ho2 N6 2.601(4) . ?
Ho2 O8 2.481(5) . ?
Ho2 N7 2.594(5) . ?
Ho2 O9 2.419(5) . ?
Ho2 N8 2.513(4) . ?
Ho2 N9 2.521(5) . ?
Ho2 N10 2.873(7) . ?
Ho1 O2 2.158(4) . ?
Ho1 N2 2.608(5) . ?
Ho1 O4 2.473(5) . ?
Ho1 O1 2.196(4) . ?
Ho1 N1 2.594(5) . ?
Ho1 N4 2.507(5) . ?
Ho1 O3 2.446(5) . ?
Ho1 N3 2.492(5) . ?
Ho1 N5 2.890(8) . ?
Br5 C50 1.891(6) . ?
Br6 C52 1.909(6) . ?
Br8 C34 1.895(7) . ?
Br4 C12 1.883(7) . ?
Br7 C36 1.899(7) . ?
Br1 C2 1.885(7) . ?
O6 C49 1.301(6) . ?
O7 C33 1.298(7) . ?
O10 N10 1.213(7) . ?
N6 C48 1.373(7) . ?
N6 C44 1.330(7) . ?
O2 C11 1.311(7) . ?
C48 C49 1.428(8) . ?
C48 C47 1.423(7) . ?
N2 C16 1.374(8) . ?
N2 C17 1.336(8) . ?
C49 C50 1.381(8) . ?
O4 N5 1.270(8) . ?
O5 N5 1.216(8) . ?
O1 C1 1.308(7) . ?
N1 C6 1.374(8) . ?
N1 C7 1.338(8) . ?
C25 N3 1.355(7) . ?
C25 C26 1.484(9) . ?
C25 C24 1.384(8) . ?
O8 N10 1.256(7) . ?
N7 C38 1.386(8) . ?
N7 C39 1.330(8) . ?
O9 N10 1.264(7) . ?
N8 C56 1.350(7) . ?
N8 C57 1.336(7) . ?
N4 C26 1.345(7) . ?
N4 C30 1.332(8) . ?
C56 C59 1.469(8) . ?
C56 C55 1.386(7) . ?
C54 C55 1.375(8) . ?
C54 C58 1.376(8) . ?
C54 C53 1.508(8) . ?
C52 C47 1.415(9) . ?
C52 C51 1.357(9) . ?
N9 C59 1.353(7) . ?
N9 C63 1.339(7) . ?
C50 C51 1.396(8) . ?
O3 N5 1.247(8) . ?
C28 C29 1.368(9) . ?
C28 C31 1.509(9) . ?
C28 C27 1.371(9) . ?
C59 C60 1.387(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C44 1.495(9) . ?
C38 C33 1.440(8) . ?
C38 C37 1.407(8) . ?
C45 H45 0.9300 . ?
C45 C44 1.417(8) . ?
C45 C46 1.352(9) . ?
C33 C34 1.377(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.378(8) . ?
C6 C1 1.431(8) . ?
C6 C5 1.422(8) . ?
C47 C46 1.391(8) . ?
C16 C15 1.422(9) . ?
C16 C11 1.433(9) . ?
C15 C14 1.415(11) . ?
C15 C19 1.411(11) . ?
C1 C2 1.377(9) . ?
C37 C36 1.410(9) . ?
C37 C41 1.413(10) . ?
C11 C12 1.375(9) . ?
C61 C62 1.365(9) . ?
C61 C64 1.499(8) . ?
C55 H55 0.9300 . ?
N3 C21 1.343(8) . ?
C5 C4 1.401(10) . ?
C5 C9 1.404(10) . ?
C2 C3 1.390(9) . ?
C36 C35 1.357(9) . ?
C14 C13 1.349(10) . ?
C14 Br3 1.899(7) . ?
C12 C13 1.395(9) . ?
C34 C35 1.392(9) . ?
C26 C27 1.386(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.377(9) . ?
C39 C40 1.403(9) . ?
C39 C42 1.505(9) . ?
C4 Br2 1.896(6) . ?
C4 C3 1.361(10) . ?
C17 C18 1.402(11) . ?
C17 C20 1.497(10) . ?
C63 H63 0.9300 . ?
C63 C62 1.375(9) . ?
C35 H35 0.9300 . ?
C23 C22 1.359(9) . ?
C23 C32 1.517(9) . ?
C23 C24 1.375(9) . ?
C7 C8 1.406(9) . ?
C7 C10 1.475(9) . ?
C41 H41 0.9300 . ?
C41 C40 1.339(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.375(9) . ?
C40 H40 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.341(10) . ?
C58 H58 0.9300 . ?
C58 C57 1.379(8) . ?
C21 H21 0.9300 . ?
C46 H46 0.9300 . ?
C51 H51 0.9300 . ?
C29 H29 0.9300 . ?
C13 H13 0.9300 . ?
C57 H57 0.9300 . ?
C8 H8 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.321(11) . ?
C62 H62 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C27 H27 0.9300 . ?
C24 H24 0.9300 . ?
C3 H3 0.9300 . ?
C19 H19 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?

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
O6 Ho2 N6 67.48(14) . . ?
O6 Ho2 O8 81.18(17) . . ?
O6 Ho2 N7 81.55(15) . . ?
O6 Ho2 O9 131.62(17) . . ?
O6 Ho2 N8 78.00(14) . . ?
O6 Ho2 N9 136.81(14) . . ?
O6 Ho2 N10 106.20(19) . . ?
O7 Ho2 O6 127.66(15) . . ?
O7 Ho2 N6 81.02(14) . . ?
O7 Ho2 O8 129.14(16) . . ?
O7 Ho2 N7 67.57(16) . . ?
O7 Ho2 O9 84.40(17) . . ?
O7 Ho2 N8 141.35(15) . . ?
O7 Ho2 N9 79.61(15) . . ?
O7 Ho2 N10 106.64(18) . . ?
N6 Ho2 N10 77.96(14) . . ?
O8 Ho2 N6 73.43(14) . . ?
O8 Ho2 N7 161.59(17) . . ?
O8 Ho2 N8 77.49(15) . . ?
O8 Ho2 N9 108.24(16) . . ?
O8 Ho2 N10 25.83(16) . . ?
N7 Ho2 N6 105.52(14) . . ?
N7 Ho2 N10 172.25(19) . . ?
O9 Ho2 N6 87.00(15) . . ?
O9 Ho2 O8 51.64(17) . . ?
O9 Ho2 N7 146.46(18) . . ?
O9 Ho2 N8 98.67(16) . . ?
O9 Ho2 N9 76.48(17) . . ?
O9 Ho2 N10 25.87(16) . . ?
N8 Ho2 N6 137.45(15) . . ?
N8 Ho2 N7 92.72(15) . . ?
N8 Ho2 N9 64.04(15) . . ?
N8 Ho2 N10 89.05(15) . . ?
N9 Ho2 N6 155.59(15) . . ?
N9 Ho2 N7 80.51(15) . . ?
N9 Ho2 N10 93.52(17) . . ?
O2 Ho1 N2 67.80(16) . . ?
O2 Ho1 O4 133.55(19) . . ?
O2 Ho1 O1 121.53(16) . . ?
O2 Ho1 N1 79.39(16) . . ?
O2 Ho1 N4 80.35(16) . . ?
O2 Ho1 O3 87.72(19) . . ?
O2 Ho1 N3 139.67(17) . . ?
O2 Ho1 N5 111.1(2) . . ?
N2 Ho1 N5 169.84(18) . . ?
O4 Ho1 N2 158.3(2) . . ?
O4 Ho1 N1 76.70(16) . . ?
O4 Ho1 N4 101.94(18) . . ?
O4 Ho1 N3 75.10(18) . . ?
O4 Ho1 N5 25.92(19) . . ?
O1 Ho1 N2 78.80(17) . . ?
O1 Ho1 O4 84.4(2) . . ?
O1 Ho1 N1 67.51(16) . . ?
O1 Ho1 N4 142.83(15) . . ?
O1 Ho1 O3 132.79(19) . . ?
O1 Ho1 N3 82.98(17) . . ?
O1 Ho1 N5 109.3(2) . . ?
N1 Ho1 N2 108.71(16) . . ?
N1 Ho1 N5 80.57(16) . . ?
N4 Ho1 N2 83.91(16) . . ?
N4 Ho1 N1 149.66(17) . . ?
N4 Ho1 N5 85.95(19) . . ?
O3 Ho1 N2 148.15(19) . . ?
O3 Ho1 O4 51.2(2) . . ?
O3 Ho1 N1 85.15(18) . . ?
O3 Ho1 N4 71.69(18) . . ?
O3 Ho1 N3 97.75(19) . . ?
O3 Ho1 N5 25.33(19) . . ?
N3 Ho1 N2 89.24(18) . . ?
N3 Ho1 N1 140.74(17) . . ?
N3 Ho1 N4 64.01(17) . . ?
N3 Ho1 N5 85.73(18) . . ?
C49 O6 Ho2 125.8(4) . . ?
C33 O7 Ho2 126.6(4) . . ?
C48 N6 Ho2 110.5(3) . . ?
C44 N6 Ho2 130.3(4) . . ?
C44 N6 C48 119.0(5) . . ?
C11 O2 Ho1 126.2(4) . . ?
N6 C48 C49 116.3(5) . . ?
N6 C48 C47 122.0(5) . . ?
C47 C48 C49 121.7(6) . . ?
C16 N2 Ho1 109.9(4) . . ?
C17 N2 Ho1 132.8(5) . . ?
C17 N2 C16 117.2(6) . . ?
O6 C49 C48 119.9(5) . . ?
O6 C49 C50 123.4(5) . . ?
C50 C49 C48 116.7(5) . . ?
N5 O4 Ho1 95.7(5) . . ?
C1 O1 Ho1 125.9(4) . . ?
C6 N1 Ho1 110.9(4) . . ?
C7 N1 Ho1 130.1(5) . . ?
C7 N1 C6 119.0(5) . . ?
N3 C25 C26 115.7(5) . . ?
N3 C25 C24 120.6(6) . . ?
C24 C25 C26 123.6(6) . . ?
N10 O8 Ho2 94.8(4) . . ?
C38 N7 Ho2 110.7(4) . . ?
C39 N7 Ho2 131.9(5) . . ?
C39 N7 C38 117.1(6) . . ?
N10 O9 Ho2 97.6(4) . . ?
C56 N8 Ho2 121.8(4) . . ?
C57 N8 Ho2 120.8(4) . . ?
C57 N8 C56 117.3(5) . . ?
C26 N4 Ho1 122.0(4) . . ?
C30 N4 Ho1 121.3(4) . . ?
C30 N4 C26 116.7(5) . . ?
N8 C56 C59 116.0(5) . . ?
N8 C56 C55 121.2(6) . . ?
C55 C56 C59 122.7(5) . . ?
C55 C54 C58 117.1(5) . . ?
C55 C54 C53 121.0(6) . . ?
C58 C54 C53 121.9(6) . . ?
C47 C52 Br6 119.4(5) . . ?
C51 C52 Br6 118.3(5) . . ?
C51 C52 C47 122.3(6) . . ?
C59 N9 Ho2 120.8(4) . . ?
C63 N9 Ho2 121.1(4) . . ?
C63 N9 C59 117.5(5) . . ?
C49 C50 Br5 118.1(4) . . ?
C49 C50 C51 123.1(6) . . ?
C51 C50 Br5 118.8(5) . . ?
N5 O3 Ho1 97.7(5) . . ?
C29 C28 C31 121.7(7) . . ?
C29 C28 C27 117.5(6) . . ?
C27 C28 C31 120.8(7) . . ?
N9 C59 C56 116.3(5) . . ?
N9 C59 C60 120.7(5) . . ?
C60 C59 C56 123.0(5) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
O10 N10 Ho2 176.9(5) . . ?
O10 N10 O8 121.8(7) . . ?
O10 N10 O9 122.4(8) . . ?
O8 N10 Ho2 59.4(3) . . ?
O8 N10 O9 115.8(6) . . ?
O9 N10 Ho2 56.6(3) . . ?
N7 C38 C33 115.4(6) . . ?
N7 C38 C37 123.5(6) . . ?
C37 C38 C33 121.1(6) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C46 C45 C44 121.7(6) . . ?
N6 C44 C43 120.2(5) . . ?
N6 C44 C45 120.3(6) . . ?
C45 C44 C43 119.4(6) . . ?
O7 C33 C38 119.5(6) . . ?
O7 C33 C34 124.0(6) . . ?
C34 C33 C38 116.5(6) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.4(6) . . ?
C61 C60 H60 119.3 . . ?
N1 C6 C1 116.3(5) . . ?
N1 C6 C5 122.4(6) . . ?
C5 C6 C1 121.3(6) . . ?
C52 C47 C48 116.9(6) . . ?
C46 C47 C48 117.7(6) . . ?
C46 C47 C52 125.4(6) . . ?
N2 C16 C15 123.2(6) . . ?
N2 C16 C11 115.9(6) . . ?
C15 C16 C11 120.8(7) . . ?
C14 C15 C16 117.1(7) . . ?
C19 C15 C16 115.9(8) . . ?
C19 C15 C14 127.0(8) . . ?
O1 C1 C6 119.3(6) . . ?
O1 C1 C2 124.1(6) . . ?
C2 C1 C6 116.5(6) . . ?
C38 C37 C36 118.1(6) . . ?
C38 C37 C41 116.2(7) . . ?
C36 C37 C41 125.7(7) . . ?
O2 C11 C16 119.6(6) . . ?
O2 C11 C12 123.1(6) . . ?
C12 C11 C16 117.3(6) . . ?
C60 C61 C64 120.4(6) . . ?
C62 C61 C60 116.9(6) . . ?
C62 C61 C64 122.7(7) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 C56 121.2(5) . . ?
C54 C55 H55 119.4 . . ?
C25 N3 Ho1 122.0(4) . . ?
C21 N3 Ho1 120.4(4) . . ?
C21 N3 C25 117.5(6) . . ?
C4 C5 C6 117.7(6) . . ?
C4 C5 C9 125.8(6) . . ?
C9 C5 C6 116.5(7) . . ?
C1 C2 Br1 118.7(5) . . ?
C1 C2 C3 123.0(7) . . ?
C3 C2 Br1 118.3(6) . . ?
C37 C36 Br7 119.6(6) . . ?
C35 C36 Br7 118.9(6) . . ?
C35 C36 C37 121.6(6) . . ?
C15 C14 Br3 118.8(7) . . ?
C13 C14 C15 122.5(7) . . ?
C13 C14 Br3 118.6(7) . . ?
C11 C12 Br4 118.6(5) . . ?
C11 C12 C13 122.9(7) . . ?
C13 C12 Br4 118.5(6) . . ?
C33 C34 Br8 118.4(5) . . ?
C33 C34 C35 123.1(6) . . ?
C35 C34 Br8 118.5(5) . . ?
N4 C26 C25 115.4(5) . . ?
N4 C26 C27 121.9(6) . . ?
C27 C26 C25 122.6(6) . . ?
N4 C30 H30 118.0 . . ?
N4 C30 C29 124.0(6) . . ?
C29 C30 H30 118.0 . . ?
N7 C39 C40 122.0(7) . . ?
N7 C39 C42 118.6(6) . . ?
C40 C39 C42 119.3(7) . . ?
C5 C4 Br2 120.4(6) . . ?
C3 C4 C5 121.6(6) . . ?
C3 C4 Br2 118.0(6) . . ?
N2 C17 C18 122.0(8) . . ?
N2 C17 C20 118.3(7) . . ?
C18 C17 C20 119.7(8) . . ?
N9 C63 H63 118.4 . . ?
N9 C63 C62 123.3(6) . . ?
C62 C63 H63 118.4 . . ?
C36 C35 C34 119.5(7) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C22 C23 C32 121.7(7) . . ?
C22 C23 C24 117.3(6) . . ?
C24 C23 C32 121.0(6) . . ?
N1 C7 C8 120.2(7) . . ?
N1 C7 C10 119.7(6) . . ?
C8 C7 C10 120.1(7) . . ?
C37 C41 H41 120.0 . . ?
C40 C41 C37 120.1(7) . . ?
C40 C41 H41 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.1(7) . . ?
C21 C22 H22 120.0 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(7) . . ?
C41 C40 H40 119.5 . . ?
O4 N5 Ho1 58.4(4) . . ?
O5 N5 Ho1 179.6(7) . . ?
O5 N5 O4 121.7(9) . . ?
O5 N5 O3 122.9(9) . . ?
O3 N5 Ho1 57.0(4) . . ?
O3 N5 O4 115.4(7) . . ?
C5 C9 H9 120.0 . . ?
C8 C9 C5 120.0(7) . . ?
C8 C9 H9 120.0 . . ?
C54 C58 H58 120.3 . . ?
C54 C58 C57 119.5(6) . . ?
C57 C58 H58 120.3 . . ?
N3 C21 C22 123.1(7) . . ?
N3 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C45 C46 C47 119.1(6) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C52 C51 C50 119.3(6) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C28 C29 C30 119.3(7) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C14 C13 C12 119.3(7) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
N8 C57 C58 123.7(6) . . ?
N8 C57 H57 118.2 . . ?
C58 C57 H57 118.2 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(7) . . ?
C9 C8 H8 119.1 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(8) . . ?
C19 C18 H18 119.4 . . ?
C61 C62 C63 120.1(7) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.4(6) . . ?
C23 C24 H24 119.3 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(7) . . ?
C4 C3 H3 120.1 . . ?
C15 C19 H19 119.8 . . ?
C18 C19 C15 120.5(8) . . ?
C18 C19 H19 119.8 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

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
Ho2 O6 C49 C48 -3.1(7) . . . . ?
Ho2 O6 C49 C50 175.2(4) . . . . ?
Ho2 O7 C33 C38 1.3(8) . . . . ?
Ho2 O7 C33 C34 -178.0(4) . . . . ?
Ho2 N6 C48 C49 1.2(6) . . . . ?
Ho2 N6 C48 C47 -176.4(4) . . . . ?
Ho2 N6 C44 C43 -4.4(8) . . . . ?
Ho2 N6 C44 C45 176.3(4) . . . . ?
Ho2 O8 N10 O10 176.7(5) . . . . ?
Ho2 O8 N10 O9 -4.9(5) . . . . ?
Ho2 N7 C38 C33 4.4(6) . . . . ?
Ho2 N7 C38 C37 -176.0(5) . . . . ?
Ho2 N7 C39 C40 172.4(5) . . . . ?
Ho2 N7 C39 C42 -8.3(8) . . . . ?
Ho2 O9 N10 O10 -176.6(5) . . . . ?
Ho2 O9 N10 O8 5.0(5) . . . . ?
Ho2 N8 C56 C59 -2.8(7) . . . . ?
Ho2 N8 C56 C55 174.9(4) . . . . ?
Ho2 N8 C57 C58 -175.3(5) . . . . ?
Ho2 N9 C59 C56 -12.5(7) . . . . ?
Ho2 N9 C59 C60 167.4(4) . . . . ?
Ho2 N9 C63 C62 -169.0(5) . . . . ?
Ho1 O2 C11 C16 6.6(7) . . . . ?
Ho1 O2 C11 C12 -174.2(4) . . . . ?
Ho1 N2 C16 C15 175.1(5) . . . . ?
Ho1 N2 C16 C11 -4.4(6) . . . . ?
Ho1 N2 C17 C18 -175.6(5) . . . . ?
Ho1 N2 C17 C20 3.1(10) . . . . ?
Ho1 O4 N5 O5 179.5(5) . . . . ?
Ho1 O4 N5 O3 -2.2(6) . . . . ?
Ho1 O1 C1 C6 4.9(8) . . . . ?
Ho1 O1 C1 C2 -172.5(5) . . . . ?
Ho1 N1 C6 C1 0.0(7) . . . . ?
Ho1 N1 C6 C5 178.2(5) . . . . ?
Ho1 N1 C7 C8 -178.5(5) . . . . ?
Ho1 N1 C7 C10 1.3(9) . . . . ?
Ho1 N4 C26 C25 8.0(7) . . . . ?
Ho1 N4 C26 C27 -175.4(4) . . . . ?
Ho1 N4 C30 C29 176.5(5) . . . . ?
Ho1 O3 N5 O4 2.2(6) . . . . ?
Ho1 O3 N5 O5 -179.5(5) . . . . ?
Ho1 N3 C21 C22 -176.9(6) . . . . ?
Br5 C50 C51 C52 -178.9(5) . . . . ?
Br6 C52 C47 C48 178.3(4) . . . . ?
Br6 C52 C47 C46 -2.4(9) . . . . ?
Br6 C52 C51 C50 -179.3(5) . . . . ?
Br8 C34 C35 C36 -178.8(5) . . . . ?
Br4 C12 C13 C14 -178.2(5) . . . . ?
Br7 C36 C35 C34 176.6(5) . . . . ?
Br1 C2 C3 C4 175.7(6) . . . . ?
O6 C49 C50 Br5 0.1(8) . . . . ?
O6 C49 C50 C51 -179.5(6) . . . . ?
O7 C33 C34 Br8 1.9(9) . . . . ?
O7 C33 C34 C35 -177.5(6) . . . . ?
N6 C48 C49 O6 0.9(8) . . . . ?
N6 C48 C49 C50 -177.5(5) . . . . ?
N6 C48 C47 C52 178.9(5) . . . . ?
N6 C48 C47 C46 -0.4(9) . . . . ?
O2 C11 C12 Br4 -1.8(8) . . . . ?
O2 C11 C12 C13 178.6(6) . . . . ?
C48 N6 C44 C43 180.0(5) . . . . ?
C48 N6 C44 C45 0.6(8) . . . . ?
C48 C49 C50 Br5 178.4(4) . . . . ?
C48 C49 C50 C51 -1.2(9) . . . . ?
C48 C47 C46 C45 0.1(9) . . . . ?
N2 C16 C15 C14 -178.7(6) . . . . ?
N2 C16 C15 C19 1.0(9) . . . . ?
N2 C16 C11 O2 -0.2(8) . . . . ?
N2 C16 C11 C12 -179.4(5) . . . . ?
N2 C17 C18 C19 1.7(13) . . . . ?
C49 C48 C47 C52 1.5(9) . . . . ?
C49 C48 C47 C46 -177.9(6) . . . . ?
C49 C50 C51 C52 0.6(10) . . . . ?
O1 C1 C2 Br1 4.0(9) . . . . ?
O1 C1 C2 C3 -177.6(7) . . . . ?
N1 C6 C1 O1 -2.8(9) . . . . ?
N1 C6 C1 C2 174.8(6) . . . . ?
N1 C6 C5 C4 -178.4(6) . . . . ?
N1 C6 C5 C9 0.0(10) . . . . ?
N1 C7 C8 C9 2.0(11) . . . . ?
C25 N3 C21 C22 0.2(11) . . . . ?
C25 C26 C27 C28 174.6(6) . . . . ?
N7 C38 C33 O7 -4.2(8) . . . . ?
N7 C38 C33 C34 175.2(5) . . . . ?
N7 C38 C37 C36 -177.7(5) . . . . ?
N7 C38 C37 C41 2.3(9) . . . . ?
N7 C39 C40 C41 2.2(11) . . . . ?
N8 C56 C59 N9 9.9(7) . . . . ?
N8 C56 C59 C60 -169.9(5) . . . . ?
N8 C56 C55 C54 0.1(9) . . . . ?
N4 C26 C27 C28 -1.8(10) . . . . ?
N4 C30 C29 C28 -0.4(11) . . . . ?
C56 N8 C57 C58 0.2(9) . . . . ?
C56 C59 C60 C61 -178.6(6) . . . . ?
C54 C58 C57 N8 0.7(10) . . . . ?
C52 C47 C46 C45 -179.2(6) . . . . ?
N9 C59 C60 C61 1.6(9) . . . . ?
N9 C63 C62 C61 1.9(12) . . . . ?
C59 C56 C55 C54 177.7(5) . . . . ?
C59 N9 C63 C62 1.7(10) . . . . ?
C59 C60 C61 C62 1.8(10) . . . . ?
C59 C60 C61 C64 -176.7(6) . . . . ?
C38 N7 C39 C40 -1.4(9) . . . . ?
C38 N7 C39 C42 177.9(5) . . . . ?
C38 C33 C34 Br8 -177.4(4) . . . . ?
C38 C33 C34 C35 3.2(9) . . . . ?
C38 C37 C36 Br7 -177.8(4) . . . . ?
C38 C37 C36 C35 2.1(10) . . . . ?
C38 C37 C41 C40 -1.4(10) . . . . ?
C44 N6 C48 C49 177.6(5) . . . . ?
C44 N6 C48 C47 0.0(8) . . . . ?
C44 C45 C46 C47 0.6(10) . . . . ?
C33 C38 C37 C36 1.9(9) . . . . ?
C33 C38 C37 C41 -178.1(6) . . . . ?
C33 C34 C35 C36 0.5(10) . . . . ?
C60 C61 C62 C63 -3.5(11) . . . . ?
C6 N1 C7 C8 -2.1(9) . . . . ?
C6 N1 C7 C10 177.6(6) . . . . ?
C6 C1 C2 Br1 -173.4(5) . . . . ?
C6 C1 C2 C3 5.0(10) . . . . ?
C6 C5 C4 Br2 -178.8(5) . . . . ?
C6 C5 C4 C3 2.8(11) . . . . ?
C6 C5 C9 C8 -0.2(10) . . . . ?
C47 C48 C49 O6 178.5(5) . . . . ?
C47 C48 C49 C50 0.1(8) . . . . ?
C47 C52 C51 C50 1.1(10) . . . . ?
C16 N2 C17 C18 0.2(10) . . . . ?
C16 N2 C17 C20 178.9(6) . . . . ?
C16 C15 C14 C13 -1.6(10) . . . . ?
C16 C15 C14 Br3 178.3(4) . . . . ?
C16 C15 C19 C18 0.9(11) . . . . ?
C16 C11 C12 Br4 177.4(4) . . . . ?
C16 C11 C12 C13 -2.1(9) . . . . ?
C15 C16 C11 O2 -179.7(5) . . . . ?
C15 C16 C11 C12 1.0(8) . . . . ?
C15 C14 C13 C12 0.6(11) . . . . ?
C1 C6 C5 C4 -0.3(10) . . . . ?
C1 C6 C5 C9 178.1(6) . . . . ?
C1 C2 C3 C4 -2.7(12) . . . . ?
C37 C38 C33 O7 176.2(5) . . . . ?
C37 C38 C33 C34 -4.4(8) . . . . ?
C37 C36 C35 C34 -3.3(10) . . . . ?
C37 C41 C40 C39 -0.7(12) . . . . ?
C11 C16 C15 C14 0.8(9) . . . . ?
C11 C16 C15 C19 -179.4(6) . . . . ?
C11 C12 C13 C14 1.4(10) . . . . ?
C55 C56 C59 N9 -167.8(5) . . . . ?
C55 C56 C59 C60 12.4(9) . . . . ?
C55 C54 C58 C57 -1.1(9) . . . . ?
N3 C25 C26 N4 -0.9(8) . . . . ?
N3 C25 C26 C27 -177.4(6) . . . . ?
N3 C25 C24 C23 0.9(9) . . . . ?
C5 C6 C1 O1 179.0(6) . . . . ?
C5 C6 C1 C2 -3.4(9) . . . . ?
C5 C4 C3 C2 -1.4(12) . . . . ?
C5 C9 C8 C7 -0.7(12) . . . . ?
C36 C37 C41 C40 178.6(7) . . . . ?
C14 C15 C19 C18 -179.3(8) . . . . ?
C26 C25 N3 Ho1 -6.7(7) . . . . ?
C26 C25 N3 C21 176.2(6) . . . . ?
C26 C25 C24 C23 -175.9(6) . . . . ?
C26 N4 C30 C29 -1.8(10) . . . . ?
C30 N4 C26 C25 -173.8(6) . . . . ?
C30 N4 C26 C27 2.8(9) . . . . ?
C39 N7 C38 C33 179.5(5) . . . . ?
C39 N7 C38 C37 -0.9(8) . . . . ?
C4 C5 C9 C8 178.1(7) . . . . ?
C17 N2 C16 C15 -1.6(9) . . . . ?
C17 N2 C16 C11 178.9(5) . . . . ?
C17 C18 C19 C15 -2.3(13) . . . . ?
C63 N9 C59 C56 176.8(5) . . . . ?
C63 N9 C59 C60 -3.3(9) . . . . ?
C23 C22 C21 N3 0.5(12) . . . . ?
C7 N1 C6 C1 -177.0(6) . . . . ?
C7 N1 C6 C5 1.2(9) . . . . ?
C41 C37 C36 Br7 2.2(9) . . . . ?
C41 C37 C36 C35 -177.9(7) . . . . ?
C22 C23 C24 C25 -0.3(10) . . . . ?
C9 C5 C4 Br2 2.9(10) . . . . ?
C9 C5 C4 C3 -175.4(7) . . . . ?
C58 C54 C55 C56 0.8(9) . . . . ?
C46 C45 C44 N6 -1.0(9) . . . . ?
C46 C45 C44 C43 179.7(6) . . . . ?
C51 C52 C47 C48 -2.1(9) . . . . ?
C51 C52 C47 C46 177.2(6) . . . . ?
C29 C28 C27 C26 -0.5(10) . . . . ?
C57 N8 C56 C59 -178.3(5) . . . . ?
C57 N8 C56 C55 -0.6(8) . . . . ?
C32 C23 C22 C21 179.6(7) . . . . ?
C32 C23 C24 C25 179.7(6) . . . . ?
C31 C28 C29 C30 -178.6(7) . . . . ?
C31 C28 C27 C26 179.6(6) . . . . ?
C42 C39 C40 C41 -177.0(7) . . . . ?
Br3 C14 C13 C12 -179.3(5) . . . . ?
Br2 C4 C3 C2 -179.8(5) . . . . ?
C27 C28 C29 C30 1.5(10) . . . . ?
C24 C25 N3 Ho1 176.2(4) . . . . ?
C24 C25 N3 C21 -0.8(9) . . . . ?
C24 C25 C26 N4 176.1(6) . . . . ?
C24 C25 C26 C27 -0.4(9) . . . . ?
C24 C23 C22 C21 -0.4(11) . . . . ?
C19 C15 C14 C13 178.6(7) . . . . ?
C19 C15 C14 Br3 -1.4(10) . . . . ?
C10 C7 C8 C9 -177.8(7) . . . . ?
C20 C17 C18 C19 -177.0(8) . . . . ?
C53 C54 C55 C56 -178.2(6) . . . . ?
C53 C54 C58 C57 177.8(6) . . . . ?
C64 C61 C62 C63 174.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_111_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1897599'
loop_
_audit_author_name
_audit_author_address
MeMBrQ-Lu
;Yulin Normal University
China
;
_audit_update_record             
;
2019-02-16 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 Br4 Lu N5 O5'
_chemical_formula_sum            'C32 H24 Br4 Lu N5 O5'
_chemical_formula_weight         1053.17
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   29.587(3)
_cell_length_b                   29.910(3)
_cell_length_c                   15.9860(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14147(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.999
_cell_measurement_theta_min      2.906
_shelx_estimated_absorpt_T_max   0.426
_shelx_estimated_absorpt_T_min   0.251
_exptl_absorpt_coefficient_mu    7.356
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1474 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.3507.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8032
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1341
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            216179
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         2.890
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9992
_reflns_number_total             16325
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.705
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         16325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0844P)²+99.6803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C27(H27), C3(H3), C9(H9), C36(H36), C41(H41), C4(H4), C59(H59),
 C13(H13), C22(H22), C30(H30), C53(H53), C54(H54), C29(H29), C35(H35), C21(H21),
  C51(H51), C46(H46), C62(H62), C61(H61), C56(H56), C19(H19), C45(H45), C14(H14)
2.b Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C63(H63A,H63B,H63C), C11(H11A,H11B,H11C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C43(H43A,H43B,H43C), C1(H1A,H1B,H1C), C33(H33A,
 H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.32439(2) 0.56769(2) 0.59477(2) 0.03224(12) Uani 1 1 d . . . . .
Lu2 Lu 0.57420(2) 0.67368(2) 0.90988(2) 0.03861(14) Uani 1 1 d . . . . .
Br2 Br 0.37340(5) 0.73020(4) 0.65677(8) 0.0587(3) Uani 1 1 d . . . . .
Br1 Br 0.33006(6) 0.69766(6) 0.99464(7) 0.0797(5) Uani 1 1 d . . . . .
Br8 Br 0.50188(9) 0.43578(5) 0.88313(11) 0.1091(8) Uani 1 1 d . . . . .
Br6 Br 0.70035(7) 0.66596(7) 0.50464(9) 0.1040(6) Uani 1 1 d . . . . .
Br7 Br 0.43089(5) 0.60211(5) 0.78822(10) 0.0726(4) Uani 1 1 d . . . . .
Br3 Br 0.37024(5) 0.41078(5) 0.70190(12) 0.0828(5) Uani 1 1 d . . . . .
Br4 Br 0.55067(5) 0.46234(6) 0.64976(10) 0.0780(4) Uani 1 1 d . . . . .
Br5 Br 0.73775(5) 0.62365(6) 0.83904(9) 0.0811(5) Uani 1 1 d . . . . .
O1 O 0.3406(2) 0.6343(2) 0.6371(3) 0.0385(17) Uani 1 1 d . . . . .
O2 O 0.3525(2) 0.5063(2) 0.6392(4) 0.0396(17) Uani 1 1 d . . . . .
O7 O 0.5186(2) 0.6356(2) 0.8661(4) 0.0429(17) Uani 1 1 d . . . . .
N1 N 0.3104(3) 0.5766(3) 0.7532(4) 0.0329(19) Uani 1 1 d . . . . .
O6 O 0.6421(3) 0.6602(3) 0.8657(4) 0.054(2) Uani 1 1 d . . . . .
C24 C 0.3069(4) 0.6182(4) 0.3172(6) 0.040(2) Uani 1 1 d . . . . .
H24 H 0.309361 0.604683 0.265051 0.048 Uiso 1 1 calc R . . . .
O5 O 0.1892(3) 0.5537(4) 0.6175(6) 0.081(3) Uani 1 1 d . . . . .
O10 O 0.5490(5) 0.8066(3) 0.8881(6) 0.099(4) Uani 1 1 d . . . . .
N6 N 0.5804(3) 0.6837(3) 0.7500(5) 0.044(2) Uani 1 1 d . . . . .
C27 C 0.3397(4) 0.5240(4) 0.3135(6) 0.042(3) Uani 1 1 d . . . . .
H27 H 0.339935 0.539586 0.263207 0.050 Uiso 1 1 calc R . . . .
N7 N 0.5830(3) 0.5908(3) 0.9475(5) 0.044(2) Uani 1 1 d . . . . .
C55 C 0.6620(4) 0.7108(4) 1.1861(7) 0.047(3) Uani 1 1 d . . . . .
N4 N 0.3287(3) 0.5247(3) 0.4620(5) 0.040(2) Uani 1 1 d . . . . .
O4 O 0.2478(3) 0.5973(3) 0.6116(5) 0.055(2) Uani 1 1 d . . . . .
C7 C 0.3382(3) 0.6480(3) 0.7136(6) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.2942(4) 0.5593(4) 0.8953(6) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.284466 0.538211 0.934112 0.058 Uiso 1 1 calc R . . . .
C52 C 0.5071(6) 0.4990(4) 0.8817(8) 0.063(4) Uani 1 1 d . . . . .
N3 N 0.3121(3) 0.6121(3) 0.4666(5) 0.038(2) Uani 1 1 d . . . . .
C25 C 0.3166(3) 0.5941(3) 0.3894(5) 0.033(2) Uani 1 1 d . . . . .
N8 N 0.6135(3) 0.6939(3) 1.0389(5) 0.049(2) Uani 1 1 d . . . . .
O8 O 0.5970(4) 0.7516(3) 0.8914(5) 0.072(3) Uani 1 1 d . . . . .
C26 C 0.3287(3) 0.5464(3) 0.3878(5) 0.033(2) Uani 1 1 d . . . . .
C5 C 0.3199(4) 0.6326(4) 0.8635(6) 0.042(3) Uani 1 1 d . . . . .
N5 N 0.2293(4) 0.5591(4) 0.6083(5) 0.051(3) Uani 1 1 d . . . . .
N9 N 0.5264(3) 0.6747(3) 1.0364(5) 0.044(2) Uani 1 1 d . . . . .
O9 O 0.5268(4) 0.7382(3) 0.9040(6) 0.074(3) Uani 1 1 d . . . . .
C9 C 0.3486(4) 0.7052(4) 0.8223(8) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.357519 0.734073 0.836332 0.064 Uiso 1 1 calc R . . . .
C15 C 0.4747(4) 0.5175(4) 0.6093(6) 0.047(3) Uani 1 1 d . . . . .
C60 C 0.4722(5) 0.6718(4) 1.1801(8) 0.056(3) Uani 1 1 d . . . . .
C28 C 0.3500(4) 0.4792(4) 0.3143(7) 0.053(3) Uani 1 1 d . . . . .
C23 C 0.2937(4) 0.6620(4) 0.3231(6) 0.043(3) Uani 1 1 d . . . . .
C16 C 0.4275(4) 0.5264(4) 0.6072(6) 0.040(2) Uani 1 1 d . . . . .
C10 C 0.3330(4) 0.6766(4) 0.8824(6) 0.047(3) Uani 1 1 d . . . . .
C6 C 0.3220(3) 0.6187(3) 0.7787(5) 0.033(2) Uani 1 1 d . . . . .
C49 C 0.5140(4) 0.5920(3) 0.8721(6) 0.037(2) Uani 1 1 d . . . . .
C42 C 0.6800(5) 0.6640(5) 0.6173(7) 0.060(4) Uani 1 1 d . . . . .
C64 C 0.4444(5) 0.6689(5) 1.2598(9) 0.085(5) Uani 1 1 d . . . . .
H64A H 0.464172 0.665620 1.306938 0.127 Uiso 1 1 calc GR . . . .
H64B H 0.424563 0.643510 1.256629 0.127 Uiso 1 1 calc GR . . . .
H64C H 0.426779 0.695636 1.266033 0.127 Uiso 1 1 calc GR . . . .
C36 C 0.6024(5) 0.6875(4) 0.5805(7) 0.062(4) Uani 1 1 d . . . . .
H36 H 0.609129 0.689006 0.523789 0.075 Uiso 1 1 calc R . . . .
N2 N 0.4099(3) 0.5659(3) 0.5746(5) 0.040(2) Uani 1 1 d . . . . .
C12 C 0.4388(4) 0.5965(4) 0.5447(7) 0.051(3) Uani 1 1 d . . . . .
C34 C 0.5486(4) 0.6948(4) 0.6938(7) 0.050(3) Uani 1 1 d . . . . .
C41 C 0.7097(5) 0.6493(4) 0.6766(8) 0.064(4) Uani 1 1 d . . . . .
H41 H 0.738612 0.640273 0.660933 0.077 Uiso 1 1 calc R . . . .
C4 C 0.3055(4) 0.6003(4) 0.9219(6) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.303742 0.607364 0.978445 0.059 Uiso 1 1 calc R . . . .
C37 C 0.6354(5) 0.6758(4) 0.6374(6) 0.048(3) Uani 1 1 d . . . . .
C50 C 0.4783(4) 0.5688(4) 0.8391(6) 0.045(3) Uani 1 1 d . . . . .
C8 C 0.3510(4) 0.6904(4) 0.7398(6) 0.039(2) Uani 1 1 d . . . . .
O3 O 0.2557(3) 0.5271(3) 0.5914(5) 0.057(2) Uani 1 1 d . . . . .
C18 C 0.4121(4) 0.4546(4) 0.6646(7) 0.048(3) Uani 1 1 d . . . . .
C48 C 0.5478(4) 0.5672(4) 0.9140(6) 0.046(3) Uani 1 1 d . . . . .
C2 C 0.2966(3) 0.5470(4) 0.8097(6) 0.038(2) Uani 1 1 d . . . . .
C59 C 0.5189(5) 0.6775(4) 1.1849(7) 0.052(3) Uani 1 1 d . . . . .
H59 H 0.532778 0.679796 1.236895 0.062 Uiso 1 1 calc R . . . .
C58 C 0.5448(4) 0.6798(3) 1.1123(5) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.4866(5) 0.5894(5) 0.5494(9) 0.067(4) Uani 1 1 d . . . . .
H13 H 0.506334 0.611586 0.531312 0.080 Uiso 1 1 calc R . . . .
C44 C 0.6149(4) 0.5674(4) 0.9883(7) 0.056(3) Uani 1 1 d . . . . .
C39 C 0.6544(4) 0.6605(4) 0.7879(6) 0.041(3) Uani 1 1 d . . . . .
C40 C 0.6969(4) 0.6476(4) 0.7613(7) 0.052(3) Uani 1 1 d . . . . .
C38 C 0.6231(4) 0.6746(4) 0.7231(6) 0.043(3) Uani 1 1 d . . . . .
C17 C 0.3953(4) 0.4950(4) 0.6382(6) 0.038(2) Uani 1 1 d . . . . .
C20 C 0.4883(4) 0.4756(4) 0.6410(7) 0.052(3) Uani 1 1 d . . . . .
C57 C 0.5939(4) 0.6901(3) 1.1146(6) 0.041(3) Uani 1 1 d . . . . .
N10 N 0.5576(6) 0.7666(4) 0.8940(6) 0.067(4) Uani 1 1 d . . . . .
C22 C 0.2903(4) 0.6804(4) 0.4013(7) 0.049(3) Uani 1 1 d . . . . .
H22 H 0.281347 0.709984 0.407647 0.059 Uiso 1 1 calc R . . . .
C30 C 0.3375(4) 0.4808(4) 0.4616(7) 0.053(3) Uani 1 1 d . . . . .
H30 H 0.336671 0.465354 0.512033 0.064 Uiso 1 1 calc R . . . .
C53 C 0.6570(4) 0.7056(4) 1.0370(7) 0.060(3) Uani 1 1 d . . . . .
H53 H 0.671406 0.707661 0.985413 0.072 Uiso 1 1 calc R . . . .
C54 C 0.6811(4) 0.7146(4) 1.1075(7) 0.057(3) Uani 1 1 d . . . . .
H54 H 0.711073 0.723559 1.102757 0.069 Uiso 1 1 calc R . . . .
C63 C 0.6882(5) 0.7212(5) 1.2647(7) 0.068(4) Uani 1 1 d . . . . .
H63A H 0.702466 0.694405 1.284809 0.102 Uiso 1 1 calc GR . . . .
H63B H 0.668008 0.732475 1.306622 0.102 Uiso 1 1 calc GR . . . .
H63C H 0.710880 0.743208 1.252610 0.102 Uiso 1 1 calc GR . . . .
C29 C 0.3478(5) 0.4576(4) 0.3899(7) 0.059(3) Uani 1 1 d . . . . .
H29 H 0.353298 0.427017 0.392707 0.071 Uiso 1 1 calc R . . . .
C35 C 0.5602(6) 0.6968(4) 0.6080(8) 0.064(4) Uani 1 1 d . . . . .
H35 H 0.538137 0.704799 0.569303 0.077 Uiso 1 1 calc R . . . .
C21 C 0.3002(4) 0.6551(4) 0.4700(7) 0.049(3) Uani 1 1 d . . . . .
H21 H 0.298445 0.668593 0.522238 0.058 Uiso 1 1 calc R . . . .
C51 C 0.4739(5) 0.5229(4) 0.8420(8) 0.060(3) Uani 1 1 d . . . . .
H51 H 0.449241 0.508672 0.817686 0.072 Uiso 1 1 calc R . . . .
C46 C 0.5792(6) 0.4972(5) 0.9629(9) 0.076(4) Uani 1 1 d . . . . .
H46 H 0.578570 0.466251 0.968267 0.091 Uiso 1 1 calc R . . . .
C62 C 0.4814(4) 0.6697(4) 1.0328(7) 0.056(3) Uani 1 1 d . . . . .
H62 H 0.467776 0.667176 0.980647 0.067 Uiso 1 1 calc R . . . .
C61 C 0.4549(4) 0.6683(4) 1.1021(9) 0.061(3) Uani 1 1 d . . . . .
H61 H 0.423866 0.664769 1.095668 0.073 Uiso 1 1 calc R . . . .
C11 C 0.4213(4) 0.6384(4) 0.5067(8) 0.062(3) Uani 1 1 d . . . . .
H11A H 0.409555 0.632095 0.451959 0.093 Uiso 1 1 calc GR . . . .
H11B H 0.445337 0.659815 0.502366 0.093 Uiso 1 1 calc GR . . . .
H11C H 0.397633 0.650352 0.541195 0.093 Uiso 1 1 calc GR . . . .
C56 C 0.6173(4) 0.6989(4) 1.1887(6) 0.046(3) Uani 1 1 d . . . . .
H56 H 0.602454 0.696716 1.239826 0.055 Uiso 1 1 calc R . . . .
C19 C 0.4580(4) 0.4443(5) 0.6665(8) 0.058(3) Uani 1 1 d . . . . .
H19 H 0.467814 0.416413 0.684886 0.070 Uiso 1 1 calc R . . . .
C31 C 0.2817(5) 0.6886(4) 0.2447(8) 0.069(4) Uani 1 1 d . . . . .
H31A H 0.295151 0.674700 0.196699 0.103 Uiso 1 1 calc GR . . . .
H31B H 0.292819 0.718597 0.250112 0.103 Uiso 1 1 calc GR . . . .
H31C H 0.249421 0.689218 0.238117 0.103 Uiso 1 1 calc GR . . . .
C32 C 0.3645(6) 0.4563(5) 0.2355(9) 0.082(5) Uani 1 1 d . . . . .
H32A H 0.338871 0.452780 0.199207 0.123 Uiso 1 1 calc GR . . . .
H32B H 0.376710 0.427414 0.248801 0.123 Uiso 1 1 calc GR . . . .
H32C H 0.387106 0.473954 0.208007 0.123 Uiso 1 1 calc GR . . . .
C47 C 0.5447(5) 0.5197(4) 0.9192(7) 0.052(3) Uani 1 1 d . . . . .
C45 C 0.6124(6) 0.5206(5) 0.9961(9) 0.076(4) Uani 1 1 d . . . . .
H45 H 0.634919 0.505696 1.025739 0.091 Uiso 1 1 calc R . . . .
C43 C 0.6545(5) 0.5929(5) 1.0252(9) 0.084(5) Uani 1 1 d . . . . .
H43A H 0.662834 0.616775 0.988191 0.126 Uiso 1 1 calc GR . . . .
H43B H 0.679707 0.572989 1.032122 0.126 Uiso 1 1 calc GR . . . .
H43C H 0.646024 0.604956 1.078522 0.126 Uiso 1 1 calc GR . . . .
C1 C 0.2832(4) 0.5007(4) 0.7842(7) 0.053(3) Uani 1 1 d . . . . .
H1A H 0.267394 0.501898 0.731847 0.079 Uiso 1 1 calc GR . . . .
H1B H 0.263874 0.488029 0.826192 0.079 Uiso 1 1 calc GR . . . .
H1C H 0.309775 0.482572 0.778285 0.079 Uiso 1 1 calc GR . . . .
C14 C 0.5030(4) 0.5507(5) 0.5801(9) 0.066(4) Uani 1 1 d . . . . .
H14 H 0.534055 0.546283 0.581688 0.079 Uiso 1 1 calc R . . . .
C33 C 0.5016(5) 0.7037(4) 0.7212(8) 0.066(4) Uani 1 1 d . . . . .
H33A H 0.487681 0.676180 0.738166 0.099 Uiso 1 1 calc GR . . . .
H33B H 0.484861 0.716486 0.675694 0.099 Uiso 1 1 calc GR . . . .
H33C H 0.501956 0.724178 0.767392 0.099 Uiso 1 1 calc GR . . . .


_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
Lu1 O1 2.157(7) . ?
Lu1 O2 2.139(7) . ?
Lu1 N1 2.581(7) . ?
Lu1 N4 2.485(7) . ?
Lu1 O4 2.448(8) . ?
Lu1 N3 2.468(8) . ?
Lu1 N5 2.833(11) . ?
Lu1 N2 2.550(9) . ?
Lu1 O3 2.367(8) . ?
Lu2 O7 2.120(7) . ?
Lu2 O6 2.167(8) . ?
Lu2 N6 2.579(8) . ?
Lu2 N7 2.565(9) . ?
Lu2 N8 2.443(9) . ?
Lu2 O8 2.443(10) . ?
Lu2 N9 2.467(9) . ?
Lu2 O9 2.388(9) . ?
Lu2 N10 2.835(11) . ?
Br2 C8 1.902(10) . ?
Br1 C10 1.904(9) . ?
Br8 C52 1.899(11) . ?
Br6 C42 1.900(10) . ?
Br7 C50 1.905(12) . ?
Br3 C18 1.898(12) . ?
Br4 C20 1.893(12) . ?
Br5 C40 1.876(12) . ?
O1 C7 1.292(11) . ?
O2 C17 1.310(12) . ?
O7 C49 1.313(12) . ?
N1 C6 1.366(12) . ?
N1 C2 1.331(12) . ?
O6 C39 1.297(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(13) . ?
C24 C23 1.368(15) . ?
O5 N5 1.207(12) . ?
O10 N10 1.224(14) . ?
N6 C34 1.343(13) . ?
N6 C38 1.362(14) . ?
C27 H27 0.9300 . ?
C27 C26 1.401(13) . ?
C27 C28 1.376(16) . ?
N7 C48 1.367(15) . ?
N7 C44 1.345(14) . ?
C55 C54 1.382(16) . ?
C55 C63 1.508(15) . ?
C55 C56 1.371(16) . ?
N4 C26 1.353(12) . ?
N4 C30 1.338(14) . ?
O4 N5 1.268(13) . ?
C7 C6 1.443(14) . ?
C7 C8 1.389(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.341(16) . ?
C3 C2 1.417(13) . ?
C52 C51 1.371(19) . ?
C52 C47 1.408(19) . ?
N3 C25 1.353(11) . ?
N3 C21 1.335(13) . ?
C25 C26 1.470(15) . ?
N8 C57 1.347(13) . ?
N8 C53 1.335(15) . ?
O8 N10 1.253(15) . ?
C5 C10 1.406(16) . ?
C5 C6 1.419(12) . ?
C5 C4 1.410(15) . ?
N5 O3 1.265(13) . ?
N9 C58 1.340(12) . ?
N9 C62 1.341(15) . ?
O9 N10 1.257(15) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(16) . ?
C9 C8 1.393(15) . ?
C15 C16 1.420(15) . ?
C15 C20 1.410(17) . ?
C15 C14 1.381(17) . ?
C60 C64 1.519(17) . ?
C60 C59 1.393(18) . ?
C60 C61 1.353(18) . ?
C28 C29 1.372(16) . ?
C28 C32 1.495(16) . ?
C23 C22 1.370(15) . ?
C23 C31 1.527(14) . ?
C16 N2 1.392(14) . ?
C16 C17 1.426(14) . ?
C49 C50 1.370(15) . ?
C49 C48 1.415(15) . ?
C42 C41 1.366(19) . ?
C42 C37 1.405(18) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C37 1.379(17) . ?
C36 C35 1.35(2) . ?
N2 C12 1.342(14) . ?
C12 C13 1.431(18) . ?
C12 C11 1.486(17) . ?
C34 C35 1.416(17) . ?
C34 C33 1.480(18) . ?
C41 H41 0.9300 . ?
C41 C40 1.408(16) . ?
C4 H4 0.9300 . ?
C37 C38 1.418(14) . ?
C50 C51 1.378(16) . ?
C18 C17 1.372(15) . ?
C18 C19 1.395(16) . ?
C48 C47 1.424(15) . ?
C2 C1 1.496(15) . ?
C59 H59 0.9300 . ?
C59 C58 1.393(15) . ?
C58 C57 1.483(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.348(19) . ?
C44 C45 1.407(19) . ?
C44 C43 1.516(19) . ?
C39 C40 1.381(16) . ?
C39 C38 1.452(14) . ?
C20 C19 1.359(17) . ?
C57 C56 1.396(14) . ?
C22 H22 0.9300 . ?
C22 C21 1.364(15) . ?
C30 H30 0.9300 . ?
C30 C29 1.374(16) . ?
C53 H53 0.9300 . ?
C53 C54 1.362(16) . ?
C54 H54 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C29 H29 0.9300 . ?
C35 H35 0.9300 . ?
C21 H21 0.9300 . ?
C51 H51 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.408(19) . ?
C46 C45 1.32(2) . ?
C62 H62 0.9300 . ?
C62 C61 1.357(17) . ?
C61 H61 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C56 H56 0.9300 . ?
C19 H19 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C45 H45 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C14 H14 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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 Lu1 N1 68.4(2) . . ?
O1 Lu1 N4 137.3(2) . . ?
O1 Lu1 O4 80.6(3) . . ?
O1 Lu1 N3 78.3(2) . . ?
O1 Lu1 N5 106.2(3) . . ?
O1 Lu1 N2 80.8(3) . . ?
O1 Lu1 O3 132.1(3) . . ?
O2 Lu1 O1 127.1(3) . . ?
O2 Lu1 N1 79.9(3) . . ?
O2 Lu1 N4 79.6(3) . . ?
O2 Lu1 O4 129.4(3) . . ?
O2 Lu1 N3 142.7(3) . . ?
O2 Lu1 N5 106.5(3) . . ?
O2 Lu1 N2 68.7(3) . . ?
O2 Lu1 O3 84.3(3) . . ?
N1 Lu1 N5 77.0(2) . . ?
N4 Lu1 N1 154.2(3) . . ?
N4 Lu1 N5 94.0(3) . . ?
N4 Lu1 N2 80.3(3) . . ?
O4 Lu1 N1 72.9(2) . . ?
O4 Lu1 N4 109.2(3) . . ?
O4 Lu1 N3 76.1(3) . . ?
O4 Lu1 N5 26.5(3) . . ?
O4 Lu1 N2 160.0(3) . . ?
N3 Lu1 N1 137.4(3) . . ?
N3 Lu1 N4 65.0(3) . . ?
N3 Lu1 N5 88.1(3) . . ?
N3 Lu1 N2 93.0(3) . . ?
N2 Lu1 N1 106.5(2) . . ?
N2 Lu1 N5 173.0(3) . . ?
O3 Lu1 N1 86.4(3) . . ?
O3 Lu1 N4 76.0(3) . . ?
O3 Lu1 O4 52.7(3) . . ?
O3 Lu1 N3 97.5(3) . . ?
O3 Lu1 N5 26.3(3) . . ?
O3 Lu1 N2 146.8(3) . . ?
O7 Lu2 O6 120.7(3) . . ?
O7 Lu2 N6 77.9(3) . . ?
O7 Lu2 N7 68.7(3) . . ?
O7 Lu2 N8 141.3(3) . . ?
O7 Lu2 O8 133.4(3) . . ?
O7 Lu2 N9 80.4(3) . . ?
O7 Lu2 O9 88.0(3) . . ?
O7 Lu2 N10 111.3(4) . . ?
O6 Lu2 N6 68.5(3) . . ?
O6 Lu2 N7 78.6(3) . . ?
O6 Lu2 N8 83.1(3) . . ?
O6 Lu2 O8 83.2(4) . . ?
O6 Lu2 N9 143.1(3) . . ?
O6 Lu2 O9 133.1(3) . . ?
O6 Lu2 N10 108.4(4) . . ?
N6 Lu2 N10 79.0(3) . . ?
N7 Lu2 N6 109.7(3) . . ?
N7 Lu2 N10 170.7(3) . . ?
N8 Lu2 N6 140.7(3) . . ?
N8 Lu2 N7 89.6(3) . . ?
N8 Lu2 N9 65.0(3) . . ?
N8 Lu2 N10 85.2(3) . . ?
O8 Lu2 N6 75.5(3) . . ?
O8 Lu2 N7 157.2(4) . . ?
O8 Lu2 N8 74.6(3) . . ?
O8 Lu2 N9 104.2(3) . . ?
O8 Lu2 N10 26.1(3) . . ?
N9 Lu2 N6 148.3(3) . . ?
N9 Lu2 N7 82.9(3) . . ?
N9 Lu2 N10 87.8(3) . . ?
O9 Lu2 N6 84.8(3) . . ?
O9 Lu2 N7 148.2(3) . . ?
O9 Lu2 N8 96.5(3) . . ?
O9 Lu2 O8 52.2(4) . . ?
O9 Lu2 N9 71.7(3) . . ?
O9 Lu2 N10 26.1(4) . . ?
C7 O1 Lu1 125.4(6) . . ?
C17 O2 Lu1 126.4(6) . . ?
C49 O7 Lu2 126.1(6) . . ?
C6 N1 Lu1 110.4(6) . . ?
C2 N1 Lu1 130.3(7) . . ?
C2 N1 C6 119.2(8) . . ?
C39 O6 Lu2 124.8(7) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(9) . . ?
C34 N6 Lu2 130.0(8) . . ?
C34 N6 C38 119.2(9) . . ?
C38 N6 Lu2 110.9(6) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.7(10) . . ?
C48 N7 Lu2 109.3(6) . . ?
C44 N7 Lu2 133.5(8) . . ?
C44 N7 C48 117.2(10) . . ?
C54 C55 C63 122.0(12) . . ?
C56 C55 C54 116.3(10) . . ?
C56 C55 C63 121.7(11) . . ?
C26 N4 Lu1 120.0(6) . . ?
C30 N4 Lu1 121.5(7) . . ?
C30 N4 C26 117.8(8) . . ?
N5 O4 Lu1 93.9(6) . . ?
O1 C7 C6 120.5(9) . . ?
O1 C7 C8 124.1(9) . . ?
C8 C7 C6 115.4(8) . . ?
C4 C3 H3 119.0 . . ?
C4 C3 C2 122.1(10) . . ?
C2 C3 H3 119.0 . . ?
C51 C52 Br8 117.8(11) . . ?
C51 C52 C47 122.4(11) . . ?
C47 C52 Br8 119.8(11) . . ?
C25 N3 Lu1 121.9(6) . . ?
C21 N3 Lu1 121.6(6) . . ?
C21 N3 C25 116.5(8) . . ?
C24 C25 C26 122.6(8) . . ?
N3 C25 C24 122.0(9) . . ?
N3 C25 C26 115.2(8) . . ?
C57 N8 Lu2 122.2(7) . . ?
C53 N8 Lu2 120.3(7) . . ?
C53 N8 C57 117.3(9) . . ?
N10 O8 Lu2 94.7(8) . . ?
C27 C26 C25 122.4(9) . . ?
N4 C26 C27 120.9(9) . . ?
N4 C26 C25 116.7(8) . . ?
C10 C5 C6 117.9(10) . . ?
C10 C5 C4 125.8(9) . . ?
C4 C5 C6 116.4(10) . . ?
O5 N5 Lu1 176.4(8) . . ?
O5 N5 O4 122.7(12) . . ?
O5 N5 O3 122.1(13) . . ?
O4 N5 Lu1 59.6(5) . . ?
O3 N5 Lu1 55.9(5) . . ?
O3 N5 O4 115.1(9) . . ?
C58 N9 Lu2 120.8(7) . . ?
C58 N9 C62 117.0(9) . . ?
C62 N9 Lu2 122.2(7) . . ?
N10 O9 Lu2 97.2(8) . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.0(10) . . ?
C8 C9 H9 120.5 . . ?
C20 C15 C16 117.1(11) . . ?
C14 C15 C16 116.9(12) . . ?
C14 C15 C20 126.0(12) . . ?
C59 C60 C64 119.9(13) . . ?
C61 C60 C64 124.3(13) . . ?
C61 C60 C59 115.8(11) . . ?
C27 C28 C32 120.2(11) . . ?
C29 C28 C27 117.1(10) . . ?
C29 C28 C32 122.7(12) . . ?
C24 C23 C22 117.9(9) . . ?
C24 C23 C31 120.6(10) . . ?
C22 C23 C31 121.5(11) . . ?
C15 C16 C17 121.6(10) . . ?
N2 C16 C15 122.4(10) . . ?
N2 C16 C17 116.0(10) . . ?
C5 C10 Br1 119.9(8) . . ?
C9 C10 Br1 118.1(9) . . ?
C9 C10 C5 122.0(9) . . ?
N1 C6 C7 115.3(8) . . ?
N1 C6 C5 123.0(9) . . ?
C5 C6 C7 121.7(9) . . ?
O7 C49 C50 123.7(10) . . ?
O7 C49 C48 118.9(10) . . ?
C50 C49 C48 117.4(10) . . ?
C41 C42 Br6 117.7(10) . . ?
C41 C42 C37 121.9(10) . . ?
C37 C42 Br6 120.4(10) . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.5(11) . . ?
C16 N2 Lu1 110.0(6) . . ?
C12 N2 Lu1 131.5(8) . . ?
C12 N2 C16 118.3(10) . . ?
N2 C12 C13 120.7(12) . . ?
N2 C12 C11 119.9(11) . . ?
C13 C12 C11 119.4(11) . . ?
N6 C34 C35 119.3(12) . . ?
N6 C34 C33 120.3(10) . . ?
C35 C34 C33 120.4(11) . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.3(12) . . ?
C40 C41 H41 119.8 . . ?
C3 C4 C5 119.5(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C42 C37 C38 117.1(11) . . ?
C36 C37 C42 125.4(11) . . ?
C36 C37 C38 117.5(12) . . ?
C49 C50 Br7 117.8(8) . . ?
C49 C50 C51 124.4(12) . . ?
C51 C50 Br7 117.7(10) . . ?
C7 C8 Br2 117.2(7) . . ?
C7 C8 C9 124.1(10) . . ?
C9 C8 Br2 118.7(8) . . ?
N5 O3 Lu1 97.9(7) . . ?
C17 C18 Br3 117.9(8) . . ?
C17 C18 C19 123.6(11) . . ?
C19 C18 Br3 118.5(9) . . ?
N7 C48 C49 116.9(10) . . ?
N7 C48 C47 122.7(11) . . ?
C49 C48 C47 120.4(12) . . ?
N1 C2 C3 119.8(10) . . ?
N1 C2 C1 120.9(9) . . ?
C3 C2 C1 119.3(9) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 C60 120.5(11) . . ?
C58 C59 H59 119.8 . . ?
N9 C58 C59 121.7(11) . . ?
N9 C58 C57 116.4(9) . . ?
C59 C58 C57 121.9(10) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(12) . . ?
C14 C13 H13 120.0 . . ?
N7 C44 C45 121.6(13) . . ?
N7 C44 C43 118.0(11) . . ?
C45 C44 C43 120.4(12) . . ?
O6 C39 C40 123.2(10) . . ?
O6 C39 C38 120.5(10) . . ?
C40 C39 C38 116.3(9) . . ?
C41 C40 Br5 118.4(10) . . ?
C39 C40 Br5 119.4(8) . . ?
C39 C40 C41 122.1(11) . . ?
N6 C38 C37 122.6(10) . . ?
N6 C38 C39 115.1(9) . . ?
C37 C38 C39 122.2(11) . . ?
O2 C17 C16 118.7(9) . . ?
O2 C17 C18 124.9(10) . . ?
C18 C17 C16 116.4(10) . . ?
C15 C20 Br4 119.5(9) . . ?
C19 C20 Br4 118.4(9) . . ?
C19 C20 C15 122.1(11) . . ?
N8 C57 C58 114.6(9) . . ?
N8 C57 C56 122.2(11) . . ?
C56 C57 C58 123.0(10) . . ?
O10 N10 Lu2 178.0(13) . . ?
O10 N10 O8 122.7(15) . . ?
O10 N10 O9 121.4(16) . . ?
O8 N10 Lu2 59.2(6) . . ?
O8 N10 O9 115.9(11) . . ?
O9 N10 Lu2 56.7(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.7(11) . . ?
C21 C22 H22 120.2 . . ?
N4 C30 H30 118.5 . . ?
N4 C30 C29 122.9(11) . . ?
C29 C30 H30 118.5 . . ?
N8 C53 H53 118.7 . . ?
N8 C53 C54 122.5(11) . . ?
C54 C53 H53 118.7 . . ?
C55 C54 H54 119.2 . . ?
C53 C54 C55 121.5(12) . . ?
C53 C54 H54 119.2 . . ?
C55 C63 H63A 109.5 . . ?
C55 C63 H63B 109.5 . . ?
C55 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C28 C29 C30 120.5(11) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C36 C35 C34 122.0(12) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
N3 C21 C22 124.0(10) . . ?
N3 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C52 C51 C50 117.7(12) . . ?
C52 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.1(13) . . ?
N9 C62 H62 118.6 . . ?
N9 C62 C61 122.9(11) . . ?
C61 C62 H62 118.6 . . ?
C60 C61 C62 122.1(13) . . ?
C60 C61 H61 119.0 . . ?
C62 C61 H61 119.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C55 C56 C57 120.2(10) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 118.9(12) . . ?
C20 C19 H19 120.5 . . ?
C23 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
C23 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C52 C47 C48 117.6(12) . . ?
C52 C47 C46 125.0(12) . . ?
C46 C47 C48 117.3(13) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 C44 122.1(14) . . ?
C46 C45 H45 119.0 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.6(13) . . ?
C13 C14 H14 119.2 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
Lu1 O1 C7 C6 -2.6(13) . . . . ?
Lu1 O1 C7 C8 176.6(7) . . . . ?
Lu1 O2 C17 C16 2.0(12) . . . . ?
Lu1 O2 C17 C18 -177.6(8) . . . . ?
Lu1 N1 C6 C7 0.9(10) . . . . ?
Lu1 N1 C6 C5 -176.9(8) . . . . ?
Lu1 N1 C2 C3 175.9(7) . . . . ?
Lu1 N1 C2 C1 -4.5(14) . . . . ?
Lu1 N4 C26 C27 167.7(7) . . . . ?
Lu1 N4 C26 C25 -12.6(11) . . . . ?
Lu1 N4 C30 C29 -168.4(10) . . . . ?
Lu1 O4 N5 O5 176.7(8) . . . . ?
Lu1 O4 N5 O3 -6.0(8) . . . . ?
Lu1 N3 C25 C24 175.8(7) . . . . ?
Lu1 N3 C25 C26 0.5(12) . . . . ?
Lu1 N3 C21 C22 -175.9(9) . . . . ?
Lu1 N2 C12 C13 172.1(8) . . . . ?
Lu1 N2 C12 C11 -7.5(15) . . . . ?
Lu2 O7 C49 C50 -176.8(8) . . . . ?
Lu2 O7 C49 C48 2.5(13) . . . . ?
Lu2 O6 C39 C40 -173.6(9) . . . . ?
Lu2 O6 C39 C38 5.9(14) . . . . ?
Lu2 N6 C34 C35 -178.0(8) . . . . ?
Lu2 N6 C34 C33 0.6(16) . . . . ?
Lu2 N6 C38 C37 177.5(8) . . . . ?
Lu2 N6 C38 C39 1.4(11) . . . . ?
Lu2 N7 C48 C49 -3.6(10) . . . . ?
Lu2 N7 C48 C47 175.6(8) . . . . ?
Lu2 N7 C44 C45 -176.2(9) . . . . ?
Lu2 N7 C44 C43 3.1(17) . . . . ?
Lu2 N8 C57 C58 -9.3(13) . . . . ?
Lu2 N8 C57 C56 175.8(8) . . . . ?
Lu2 N8 C53 C54 -176.1(10) . . . . ?
Lu2 O8 N10 O10 179.5(9) . . . . ?
Lu2 O8 N10 O9 0.0(10) . . . . ?
Lu2 N9 C58 C59 -175.7(8) . . . . ?
Lu2 N9 C58 C57 6.9(12) . . . . ?
Lu2 N9 C62 C61 177.1(9) . . . . ?
Lu2 O9 N10 O10 -179.5(9) . . . . ?
Lu2 O9 N10 O8 0.0(10) . . . . ?
Br8 C52 C51 C50 -178.4(8) . . . . ?
Br8 C52 C47 C48 177.9(8) . . . . ?
Br8 C52 C47 C46 -3.3(16) . . . . ?
Br6 C42 C41 C40 179.2(10) . . . . ?
Br6 C42 C37 C36 3.1(18) . . . . ?
Br6 C42 C37 C38 -178.5(8) . . . . ?
Br7 C50 C51 C52 -177.3(9) . . . . ?
Br3 C18 C17 O2 2.3(14) . . . . ?
Br3 C18 C17 C16 -177.4(7) . . . . ?
Br3 C18 C19 C20 -179.1(9) . . . . ?
Br4 C20 C19 C18 176.5(9) . . . . ?
O1 C7 C6 N1 0.8(13) . . . . ?
O1 C7 C6 C5 178.6(9) . . . . ?
O1 C7 C8 Br2 -0.1(14) . . . . ?
O1 C7 C8 C9 -179.6(10) . . . . ?
O7 C49 C50 Br7 -4.2(14) . . . . ?
O7 C49 C50 C51 177.3(10) . . . . ?
O7 C49 C48 N7 1.4(14) . . . . ?
O7 C49 C48 C47 -177.8(9) . . . . ?
O6 C39 C40 Br5 5.4(16) . . . . ?
O6 C39 C40 C41 -178.5(11) . . . . ?
O6 C39 C38 N6 -4.5(15) . . . . ?
O6 C39 C38 C37 179.4(10) . . . . ?
C24 C25 C26 C27 12.3(15) . . . . ?
C24 C25 C26 N4 -167.4(9) . . . . ?
C24 C23 C22 C21 0.3(18) . . . . ?
O5 N5 O3 Lu1 -176.4(8) . . . . ?
N6 C34 C35 C36 0.6(19) . . . . ?
C27 C28 C29 C30 -2.7(19) . . . . ?
N7 C48 C47 C52 -179.5(10) . . . . ?
N7 C48 C47 C46 1.7(16) . . . . ?
N7 C44 C45 C46 1(2) . . . . ?
N4 C30 C29 C28 1(2) . . . . ?
O4 N5 O3 Lu1 6.3(8) . . . . ?
N3 C25 C26 C27 -172.5(9) . . . . ?
N3 C25 C26 N4 7.8(13) . . . . ?
C25 C24 C23 C22 -0.4(16) . . . . ?
C25 C24 C23 C31 -178.2(10) . . . . ?
C25 N3 C21 C22 3.3(17) . . . . ?
N8 C57 C56 C55 -1.7(17) . . . . ?
N8 C53 C54 C55 2(2) . . . . ?
C26 C27 C28 C29 1.8(17) . . . . ?
C26 C27 C28 C32 -176.1(12) . . . . ?
C26 N4 C30 C29 1.9(18) . . . . ?
N9 C58 C57 N8 1.5(14) . . . . ?
N9 C58 C57 C56 176.2(10) . . . . ?
N9 C62 C61 C60 0(2) . . . . ?
C15 C16 N2 Lu1 -176.1(8) . . . . ?
C15 C16 N2 C12 -0.3(14) . . . . ?
C15 C16 C17 O2 175.9(9) . . . . ?
C15 C16 C17 C18 -4.5(14) . . . . ?
C15 C20 C19 C18 -2.8(18) . . . . ?
C60 C59 C58 N9 -3.1(16) . . . . ?
C60 C59 C58 C57 174.2(10) . . . . ?
C28 C27 C26 N4 0.9(16) . . . . ?
C28 C27 C26 C25 -178.8(10) . . . . ?
C23 C24 C25 N3 2.0(16) . . . . ?
C23 C24 C25 C26 176.9(10) . . . . ?
C23 C22 C21 N3 -1.8(19) . . . . ?
C16 C15 C20 Br4 -177.5(8) . . . . ?
C16 C15 C20 C19 1.8(17) . . . . ?
C16 C15 C14 C13 -1.4(18) . . . . ?
C16 N2 C12 C13 -2.5(15) . . . . ?
C16 N2 C12 C11 177.8(10) . . . . ?
C10 C5 C6 N1 179.5(9) . . . . ?
C10 C5 C6 C7 1.8(15) . . . . ?
C10 C5 C4 C3 -179.6(11) . . . . ?
C10 C9 C8 Br2 -179.3(9) . . . . ?
C10 C9 C8 C7 0.3(18) . . . . ?
C6 N1 C2 C3 -0.3(14) . . . . ?
C6 N1 C2 C1 179.3(9) . . . . ?
C6 C7 C8 Br2 179.1(7) . . . . ?
C6 C7 C8 C9 -0.4(15) . . . . ?
C6 C5 C10 Br1 178.9(8) . . . . ?
C6 C5 C10 C9 -2.0(17) . . . . ?
C6 C5 C4 C3 -0.7(16) . . . . ?
C49 C50 C51 C52 1.2(18) . . . . ?
C49 C48 C47 C52 -0.3(15) . . . . ?
C49 C48 C47 C46 -179.1(10) . . . . ?
C42 C41 C40 Br5 176.2(10) . . . . ?
C42 C41 C40 C39 0(2) . . . . ?
C42 C37 C38 N6 -177.6(10) . . . . ?
C42 C37 C38 C39 -1.7(16) . . . . ?
C64 C60 C59 C58 179.4(11) . . . . ?
C64 C60 C61 C62 -177.9(13) . . . . ?
C36 C37 C38 N6 1.0(16) . . . . ?
C36 C37 C38 C39 176.9(10) . . . . ?
N2 C16 C17 O2 -4.4(13) . . . . ?
N2 C16 C17 C18 175.2(9) . . . . ?
N2 C12 C13 C14 3.5(19) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C34 N6 C38 C37 -0.6(16) . . . . ?
C34 N6 C38 C39 -176.7(9) . . . . ?
C41 C42 C37 C36 -174.5(13) . . . . ?
C41 C42 C37 C38 3.9(18) . . . . ?
C4 C3 C2 N1 0.0(17) . . . . ?
C4 C3 C2 C1 -179.6(11) . . . . ?
C4 C5 C10 Br1 -2.1(16) . . . . ?
C4 C5 C10 C9 176.9(11) . . . . ?
C4 C5 C6 N1 0.4(15) . . . . ?
C4 C5 C6 C7 -177.2(9) . . . . ?
C37 C42 C41 C40 -3(2) . . . . ?
C37 C36 C35 C34 0(2) . . . . ?
C50 C49 C48 N7 -179.2(9) . . . . ?
C50 C49 C48 C47 1.5(15) . . . . ?
C8 C7 C6 N1 -178.5(9) . . . . ?
C8 C7 C6 C5 -0.7(14) . . . . ?
C8 C9 C10 Br1 -179.9(9) . . . . ?
C8 C9 C10 C5 1.0(18) . . . . ?
C48 N7 C44 C45 0.0(16) . . . . ?
C48 N7 C44 C43 179.4(11) . . . . ?
C48 C49 C50 Br7 176.4(7) . . . . ?
C48 C49 C50 C51 -2.1(16) . . . . ?
C2 N1 C6 C7 177.8(9) . . . . ?
C2 N1 C6 C5 0.0(14) . . . . ?
C2 C3 C4 C5 0.5(18) . . . . ?
C59 C60 C61 C62 0.7(19) . . . . ?
C59 C58 C57 N8 -176.0(10) . . . . ?
C59 C58 C57 C56 -1.3(16) . . . . ?
C58 N9 C62 C61 -2.3(17) . . . . ?
C58 C57 C56 C55 -176.1(10) . . . . ?
C44 N7 C48 C49 179.3(9) . . . . ?
C44 N7 C48 C47 -1.5(15) . . . . ?
C40 C39 C38 N6 175.0(10) . . . . ?
C40 C39 C38 C37 -1.1(16) . . . . ?
C38 N6 C34 C35 -0.2(16) . . . . ?
C38 N6 C34 C33 178.3(10) . . . . ?
C38 C39 C40 Br5 -174.1(8) . . . . ?
C38 C39 C40 C41 2.0(17) . . . . ?
C17 C16 N2 Lu1 4.2(10) . . . . ?
C17 C16 N2 C12 179.9(9) . . . . ?
C17 C18 C19 C20 0.0(18) . . . . ?
C20 C15 C16 N2 -177.7(9) . . . . ?
C20 C15 C16 C17 2.0(15) . . . . ?
C20 C15 C14 C13 178.7(12) . . . . ?
C57 N8 C53 C54 -1.6(19) . . . . ?
C30 N4 C26 C27 -2.8(15) . . . . ?
C30 N4 C26 C25 176.9(10) . . . . ?
C53 N8 C57 C58 176.2(10) . . . . ?
C53 N8 C57 C56 1.4(17) . . . . ?
C54 C55 C56 C57 1.9(16) . . . . ?
C63 C55 C54 C53 -179.4(12) . . . . ?
C63 C55 C56 C57 179.2(11) . . . . ?
C35 C36 C37 C42 177.9(12) . . . . ?
C35 C36 C37 C38 -0.6(18) . . . . ?
C21 N3 C25 C24 -3.3(15) . . . . ?
C21 N3 C25 C26 -178.6(9) . . . . ?
C51 C52 C47 C48 -0.6(17) . . . . ?
C51 C52 C47 C46 178.1(12) . . . . ?
C62 N9 C58 C59 3.8(15) . . . . ?
C62 N9 C58 C57 -173.7(10) . . . . ?
C61 C60 C59 C58 0.8(17) . . . . ?
C11 C12 C13 C14 -176.9(12) . . . . ?
C56 C55 C54 C53 -2.1(19) . . . . ?
C19 C18 C17 O2 -176.9(10) . . . . ?
C19 C18 C17 C16 3.5(16) . . . . ?
C31 C23 C22 C21 178.1(12) . . . . ?
C32 C28 C29 C30 175.2(13) . . . . ?
C47 C52 C51 C50 0.2(18) . . . . ?
C47 C46 C45 C44 -1(2) . . . . ?
C45 C46 C47 C52 -179.1(13) . . . . ?
C45 C46 C47 C48 -0.4(19) . . . . ?
C43 C44 C45 C46 -178.1(14) . . . . ?
C14 C15 C16 N2 2.3(15) . . . . ?
C14 C15 C16 C17 -178.0(10) . . . . ?
C14 C15 C20 Br4 2.4(16) . . . . ?
C14 C15 C20 C19 -178.3(12) . . . . ?
C33 C34 C35 C36 -177.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_aaa_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1897612'
loop_
_audit_author_name
_audit_author_address
MeOMBrQ-Ho
;Yulin Normal University
China
;
_audit_update_record             
;
2019-02-16 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-02-02
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H24 Br4 Ho N5 O7'
_chemical_formula_sum            'C32 H24 Br4 Ho N5 O7'
_chemical_formula_weight         1075.09
_chemical_melting_point          ?
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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5152(7)
_cell_length_b                   17.1668(8)
_cell_length_c                   16.0298(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.757(2)
_cell_angle_gamma                90
_cell_volume                     3579.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.933
_cell_measurement_theta_min      2.930
_exptl_absorpt_coefficient_mu    6.728
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
? was used for absorption correction.
R(int) was 0.1416 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.6102.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.031
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49472
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4715
_reflns_number_total             6823
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         3.040
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6823
_refine_ls_number_restraints     1344
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+123.6666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2324
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.23844(5) 0.07901(4) 0.21181(5) 0.0349(2) Uani 1 1 d . U . . .
Br1 Br 0.17570(18) -0.21097(12) 0.09395(19) 0.0779(8) Uani 1 1 d . U . . .
Br2 Br 0.37635(17) -0.15929(13) -0.18216(16) 0.0672(6) Uani 1 1 d . U . . .
Br3 Br 0.54312(13) 0.07135(13) 0.74118(13) 0.0592(6) Uani 1 1 d . U . . .
Br4 Br 0.52074(12) 0.23485(10) 0.37387(14) 0.0503(5) Uani 1 1 d . U . . .
O1 O 0.0368(9) 0.0977(8) 0.3436(9) 0.059(2) Uani 1 1 d . U . . .
O2 O 0.1645(8) 0.1339(7) 0.3428(9) 0.0510(17) Uani 1 1 d . U . . .
O3 O 0.0993(8) 0.0476(7) 0.2374(9) 0.0508(18) Uani 1 1 d . U . . .
O4 O -0.0118(9) 0.1621(8) -0.2531(10) 0.065(3) Uani 1 1 d . U . . .
O5 O 0.1433(10) 0.4536(8) 0.1389(10) 0.069(2) Uani 1 1 d . U . . .
O6 O 0.3635(8) 0.1286(7) 0.2948(8) 0.0455(16) Uani 1 1 d . U . . .
O7 O 0.2233(8) -0.0410(6) 0.1502(8) 0.0438(18) Uani 1 1 d . U . . .
N1 N 0.1307(10) 0.1147(8) 0.0449(10) 0.0476(16) Uani 1 1 d . U . . .
N2 N 0.2109(10) 0.2220(8) 0.1769(11) 0.0503(17) Uani 1 1 d . U . . .
N3 N 0.3202(9) 0.0574(8) 0.0740(10) 0.0448(16) Uani 1 1 d . U . . .
N4 N 0.3035(9) 0.0132(8) 0.3901(10) 0.0443(17) Uani 1 1 d . U . . .
N5 N 0.0982(10) 0.0918(8) 0.3075(11) 0.049(2) Uani 1 1 d . U . . .
C1 C 0.4033(11) 0.1157(10) 0.3900(12) 0.0417(19) Uani 1 1 d . U . . .
C2 C 0.4768(11) 0.1565(10) 0.4493(10) 0.044(2) Uani 1 1 d D U . . .
C3 C 0.5140(11) 0.1436(10) 0.5443(10) 0.045(2) Uani 1 1 d D U . . .
H3 H 0.5639 0.1788 0.5731 0.054 Uiso 1 1 calc R U . . .
C4 C 0.4874(11) 0.0877(10) 0.5988(12) 0.044(2) Uani 1 1 d . U . . .
C5 C 0.4137(11) 0.0409(10) 0.5458(10) 0.044(2) Uani 1 1 d D U . . .
C6 C 0.3813(12) -0.0224(10) 0.5955(13) 0.046(2) Uani 1 1 d . U . . .
H6 H 0.4038 -0.0322 0.6548 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3127(11) -0.0620(10) 0.5354(10) 0.046(2) Uani 1 1 d D U . . .
H7 H 0.2836 -0.1051 0.5549 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2765(11) -0.0460(10) 0.4407(11) 0.045(2) Uani 1 1 d D U . . .
C9 C 0.2027(13) -0.0950(11) 0.3756(13) 0.056(4) Uani 1 1 d . U . . .
H9A H 0.1349 -0.0734 0.3647 0.083 Uiso 1 1 calc R U . . .
H9B H 0.2029 -0.1470 0.3975 0.083 Uiso 1 1 calc R U . . .
H9C H 0.2229 -0.0961 0.3226 0.083 Uiso 1 1 calc R U . . .
C10 C 0.3742(11) 0.0550(10) 0.4507(10) 0.0425(18) Uani 1 1 d D U . . .
C11 C 0.3750(12) 0.1874(10) 0.0738(13) 0.051(3) Uani 1 1 d . U . . .
H11A H 0.3123 0.2158 0.0505 0.076 Uiso 1 1 calc R U . . .
H11B H 0.4311 0.2149 0.0613 0.076 Uiso 1 1 calc R U . . .
H11C H 0.3873 0.1824 0.1354 0.076 Uiso 1 1 calc R U . . .
C12 C 0.3660(11) 0.1088(10) 0.0339(12) 0.0451(19) Uani 1 1 d . U . . .
C13 C 0.4042(12) 0.0840(10) -0.0416(12) 0.048(2) Uani 1 1 d . U . . .
H13 H 0.4366 0.1220 -0.0661 0.058 Uiso 1 1 calc R U . . .
C14 C 0.3962(12) 0.0101(10) -0.0789(13) 0.049(2) Uani 1 1 d . U . . .
H14 H 0.4234 -0.0028 -0.1245 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3436(12) -0.0419(10) -0.0409(11) 0.047(2) Uani 1 1 d D U . . .
C16 C 0.3274(12) -0.1213(10) -0.0772(13) 0.048(2) Uani 1 1 d . U . . .
C17 C 0.2800(12) -0.1670(11) -0.0387(13) 0.050(2) Uani 1 1 d . U . . .
H17 H 0.2668 -0.2178 -0.0589 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2441(12) -0.1413(10) 0.0395(13) 0.047(2) Uani 1 1 d . U . . .
C19 C 0.2551(11) -0.0661(10) 0.0779(13) 0.0457(18) Uani 1 1 d . U . . .
C20 C 0.3073(11) -0.0166(10) 0.0331(11) 0.0452(18) Uani 1 1 d D U . . .
C21 C 0.1698(19) 0.5061(15) 0.2065(18) 0.091(5) Uani 1 1 d . U . . .
H21A H 0.1418 0.5564 0.1868 0.136 Uiso 1 1 calc R U . . .
H21B H 0.2433 0.5098 0.2270 0.136 Uiso 1 1 calc R U . . .
H21C H 0.1426 0.4888 0.2528 0.136 Uiso 1 1 calc R U . . .
C22 C 0.1690(14) 0.3780(11) 0.1562(14) 0.058(3) Uani 1 1 d . U . . .
C23 C 0.2271(14) 0.3539(11) 0.2438(15) 0.059(3) Uani 1 1 d . U . . .
H23 H 0.2497 0.3883 0.2899 0.071 Uiso 1 1 calc R U . . .
C24 C 0.2443(13) 0.2746(11) 0.2503(14) 0.055(2) Uani 1 1 d . U . . .
H24 H 0.2788 0.2539 0.3040 0.066 Uiso 1 1 calc R U . . .
C25 C 0.1312(13) 0.3247(11) 0.0799(14) 0.054(2) Uani 1 1 d . U . . .
H25 H 0.0930 0.3447 0.0270 0.065 Uiso 1 1 calc R U . . .
C26 C 0.1531(12) 0.2464(10) 0.0881(12) 0.0503(19) Uani 1 1 d D U . . .
C27 C 0.1164(11) 0.1916(10) 0.0137(10) 0.0474(19) Uani 1 1 d D U . . .
C28 C 0.0716(12) 0.2073(11) -0.0802(11) 0.053(2) Uani 1 1 d D U . . .
H28 H 0.0654 0.2597 -0.0953 0.064 Uiso 1 1 calc R U . . .
C29 C 0.0347(12) 0.1519(11) -0.1540(14) 0.053(2) Uani 1 1 d . U . . .
C30 C 0.0463(12) 0.0743(11) -0.1211(13) 0.054(2) Uani 1 1 d . U . . .
H30 H 0.0256 0.0325 -0.1588 0.065 Uiso 1 1 calc R U . . .
C31 C 0.0934(12) 0.0591(10) -0.0225(13) 0.0484(18) Uani 1 1 d . U . . .
H31 H 0.0976 0.0072 -0.0053 0.058 Uiso 1 1 calc R U . . .
C32 C -0.0275(15) 0.2425(14) -0.2869(15) 0.075(5) Uani 1 1 d . U . . .
H32A H -0.0648 0.2413 -0.3471 0.112 Uiso 1 1 calc R U . . .
H32B H 0.0380 0.2670 -0.2805 0.112 Uiso 1 1 calc R U . . .
H32C H -0.0660 0.2714 -0.2551 0.112 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O2 2.726(13) . ?
Ho1 O3 2.100(11) . ?
Ho1 O6 2.032(11) . ?
Ho1 O7 2.270(11) . ?
Ho1 N1 2.745(15) . ?
Ho1 N2 2.522(15) . ?
Ho1 N3 2.750(15) . ?
Ho1 N5 2.751(15) . ?
Br1 C18 1.868(18) . ?
Br2 C16 2.073(19) . ?
Br3 C4 2.219(19) . ?
Br4 C2 2.003(17) . ?
O1 O2 1.839(16) . ?
O1 N5 1.138(18) . ?
O2 N5 1.171(17) . ?
O3 N5 1.360(19) . ?
O4 C29 1.55(2) . ?
O4 C32 1.48(3) . ?
O5 C21 1.38(3) . ?
O5 C22 1.35(2) . ?
O6 C1 1.49(2) . ?
O7 C19 1.41(2) . ?
N1 C27 1.41(2) . ?
N1 C31 1.43(2) . ?
N2 C24 1.45(2) . ?
N2 C26 1.49(2) . ?
N3 C12 1.34(2) . ?
N3 C20 1.42(2) . ?
N4 C8 1.41(2) . ?
N4 C10 1.37(2) . ?
C1 C2 1.37(2) . ?
C1 C10 1.55(2) . ?
C2 C3 1.485(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.41(2) . ?
C4 C5 1.38(2) . ?
C5 C6 1.48(2) . ?
C5 C10 1.492(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.33(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.489(16) . ?
C8 C9 1.49(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C12 1.48(2) . ?
C12 C13 1.50(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.39(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.38(2) . ?
C15 C16 1.47(2) . ?
C15 C20 1.467(16) . ?
C16 C17 1.27(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.53(3) . ?
C18 C19 1.42(2) . ?
C19 C20 1.42(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.47(3) . ?
C22 C25 1.50(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.38(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.38(2) . ?
C26 C27 1.493(16) . ?
C27 C28 1.486(16) . ?
C28 H28 0.9300 . ?
C28 C29 1.49(3) . ?
C29 C30 1.43(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.56(3) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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
O2 Ho1 N1 117.7(4) . . ?
O2 Ho1 N3 167.5(4) . . ?
O2 Ho1 N5 24.7(4) . . ?
O3 Ho1 O2 53.4(4) . . ?
O3 Ho1 O7 82.7(4) . . ?
O3 Ho1 N1 88.9(5) . . ?
O3 Ho1 N2 102.0(5) . . ?
O3 Ho1 N3 134.3(4) . . ?
O3 Ho1 N5 28.8(4) . . ?
O6 Ho1 O2 76.4(4) . . ?
O6 Ho1 O3 127.5(5) . . ?
O6 Ho1 O7 128.7(4) . . ?
O6 Ho1 N1 132.1(4) . . ?
O6 Ho1 N2 77.5(5) . . ?
O6 Ho1 N3 97.9(4) . . ?
O6 Ho1 N5 100.3(5) . . ?
O7 Ho1 O2 129.8(4) . . ?
O7 Ho1 N1 79.5(4) . . ?
O7 Ho1 N2 142.8(5) . . ?
O7 Ho1 N3 62.4(4) . . ?
O7 Ho1 N5 108.7(4) . . ?
N1 Ho1 N3 58.0(4) . . ?
N1 Ho1 N5 105.2(4) . . ?
N2 Ho1 O2 76.8(5) . . ?
N2 Ho1 N1 63.9(5) . . ?
N2 Ho1 N3 91.2(5) . . ?
N2 Ho1 N5 87.9(5) . . ?
N3 Ho1 N5 161.1(4) . . ?
N5 O1 O2 37.8(9) . . ?
O1 O2 Ho1 115.4(7) . . ?
N5 O2 Ho1 78.9(10) . . ?
N5 O2 O1 36.6(9) . . ?
N5 O3 Ho1 103.3(8) . . ?
C32 O4 C29 117.3(15) . . ?
C22 O5 C21 117.9(18) . . ?
C1 O6 Ho1 127.7(9) . . ?
C19 O7 Ho1 128.6(9) . . ?
C27 N1 Ho1 122.8(10) . . ?
C27 N1 C31 111.9(14) . . ?
C31 N1 Ho1 125.0(11) . . ?
C24 N2 Ho1 115.5(12) . . ?
C24 N2 C26 124.5(14) . . ?
C26 N2 Ho1 119.6(10) . . ?
C12 N3 Ho1 129.5(12) . . ?
C12 N3 C20 112.5(15) . . ?
C20 N3 Ho1 117.9(10) . . ?
C10 N4 C8 102.2(14) . . ?
O1 N5 Ho1 176.9(13) . . ?
O1 N5 O2 105.6(16) . . ?
O1 N5 O3 130.0(14) . . ?
O2 N5 Ho1 76.5(10) . . ?
O2 N5 O3 124.4(14) . . ?
O3 N5 Ho1 48.0(7) . . ?
O6 C1 C10 131.4(13) . . ?
C2 C1 O6 128.8(15) . . ?
C2 C1 C10 99.7(15) . . ?
C1 C2 Br4 101.7(12) . . ?
C1 C2 C3 128.0(16) . . ?
C3 C2 Br4 130.3(12) . . ?
C2 C3 H3 114.1 . . ?
C4 C3 C2 131.7(15) . . ?
C4 C3 H3 114.1 . . ?
C3 C4 Br3 130.7(12) . . ?
C5 C4 Br3 123.2(13) . . ?
C5 C4 C3 106.1(16) . . ?
C4 C5 C6 111.4(15) . . ?
C4 C5 C10 122.3(16) . . ?
C6 C5 C10 126.3(15) . . ?
C5 C6 H6 128.2 . . ?
C7 C6 C5 103.6(16) . . ?
C7 C6 H6 128.2 . . ?
C6 C7 H7 116.0 . . ?
C6 C7 C8 128.0(17) . . ?
C8 C7 H7 116.0 . . ?
N4 C8 C7 131.0(15) . . ?
N4 C8 C9 103.4(14) . . ?
C7 C8 C9 125.5(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C1 98.9(13) . . ?
N4 C10 C5 128.9(15) . . ?
C5 C10 C1 132.1(14) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N3 C12 C11 112.8(16) . . ?
N3 C12 C13 120.4(16) . . ?
C11 C12 C13 126.8(15) . . ?
C12 C13 H13 116.6 . . ?
C14 C13 C12 126.8(17) . . ?
C14 C13 H13 116.6 . . ?
C13 C14 H14 123.6 . . ?
C15 C14 C13 112.9(17) . . ?
C15 C14 H14 123.6 . . ?
C14 C15 C16 117.6(16) . . ?
C14 C15 C20 119.4(16) . . ?
C20 C15 C16 123.1(15) . . ?
C15 C16 Br2 124.4(13) . . ?
C17 C16 Br2 120.8(15) . . ?
C17 C16 C15 114.8(17) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(17) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 Br1 120.4(12) . . ?
C19 C18 Br1 112.7(14) . . ?
C19 C18 C17 126.9(16) . . ?
O7 C19 C18 128.0(15) . . ?
O7 C19 C20 122.6(15) . . ?
C20 C19 C18 109.4(16) . . ?
N3 C20 C15 127.8(15) . . ?
C19 C20 N3 108.5(14) . . ?
C19 C20 C15 123.7(16) . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 C23 120.5(18) . . ?
O5 C22 C25 113.8(17) . . ?
C23 C22 C25 125.7(17) . . ?
C22 C23 H23 123.7 . . ?
C24 C23 C22 112.7(19) . . ?
C24 C23 H23 123.7 . . ?
N2 C24 H24 118.6 . . ?
C23 C24 N2 122.9(19) . . ?
C23 C24 H24 118.6 . . ?
C22 C25 H25 120.0 . . ?
C26 C25 C22 120.0(18) . . ?
C26 C25 H25 120.0 . . ?
N2 C26 C27 124.1(15) . . ?
C25 C26 N2 114.3(15) . . ?
C25 C26 C27 121.5(17) . . ?
N1 C27 C26 108.9(14) . . ?
N1 C27 C28 120.6(14) . . ?
C28 C27 C26 130.6(16) . . ?
C27 C28 H28 115.0 . . ?
C27 C28 C29 130.1(16) . . ?
C29 C28 H28 115.0 . . ?
C28 C29 O4 134.0(16) . . ?
C30 C29 O4 117.2(16) . . ?
C30 C29 C28 108.8(17) . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(17) . . ?
C31 C30 H30 119.8 . . ?
N1 C31 C30 128.3(16) . . ?
N1 C31 H31 115.9 . . ?
C30 C31 H31 115.9 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_111_sq
_database_code_depnum_ccdc_archive 'CCDC 1897596'
loop_
_audit_author_name
_audit_author_address
MeBrQ-Sm
;Yulin Normal University
China
;
_audit_update_record             
;
2019-02-16 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C31 H24 Br4 N5 O6 Sm)'
_chemical_formula_sum            'C124 H96 Br16 N20 O24 Sm4'
_chemical_formula_weight         4130.16
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7421(4)
_cell_length_b                   16.9016(6)
_cell_length_c                   25.0742(9)
_cell_angle_alpha                72.9580(10)
_cell_angle_beta                 85.7190(10)
_cell_angle_gamma                74.7950(10)
_cell_volume                     3809.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.605
_cell_measurement_theta_min      2.961
_shelx_estimated_absorpt_T_max   0.544
_shelx_estimated_absorpt_T_min   0.337
_exptl_absorpt_coefficient_mu    5.782
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1533 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.5302.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            81304
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         2.939
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10833
_reflns_number_total             17513
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         17513
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+4.3713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1048
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.01
 O12-H12A
 0.85 with sigma of 0.01
 C31-H6
 1.895054 with sigma of 0.02
 Sm1-H6
 2.979565 with sigma of 0.02
 C62-H12A
 1.876177 with sigma of 0.02
 Sm2-H12A
 2.996874 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C8(H8), C39(H39), C22(H22), C38(H38), C34(H34), C58(H58), C25(H25),
 C27(H27), C49(H49), C18(H18), C28(H28), C16(H16), C3(H3), C53(H53), C47(H47),
 C20(H20), C7(H7), C50(H50), C9(H9), C51(H51), C12(H12), C43(H43), C17(H17),
 C56(H56), C59(H59), C40(H40), C48(H48)
3.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C61(H61A,H61B,H61C), C60(H60A,H60B,
 H60C), C31(H31A,H31B,H31C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 1.11355(3) 0.59181(2) 0.18086(2) 0.03708(8) Uani 1 1 d D . . . .
Sm2 Sm 0.94652(3) 0.85278(2) 0.35040(2) 0.03849(8) Uani 1 1 d D . . . .
Br5 Br 0.90068(7) 0.70268(5) 0.56712(3) 0.07035(19) Uani 1 1 d . . . . .
Br1 Br 1.46655(8) 0.32588(5) 0.31446(3) 0.0792(2) Uani 1 1 d . . . . .
O2 O 1.1243(4) 0.6511(2) 0.08620(14) 0.0506(9) Uani 1 1 d . . . . .
O7 O 0.9029(3) 0.8075(2) 0.44403(14) 0.0512(9) Uani 1 1 d . . . . .
O1 O 1.2355(3) 0.4665(2) 0.24051(14) 0.0435(9) Uani 1 1 d . . . . .
O8 O 0.8551(4) 0.9733(2) 0.27925(14) 0.0466(9) Uani 1 1 d . . . . .
O3 O 1.3120(4) 0.6350(3) 0.21706(18) 0.0637(11) Uani 1 1 d . . . . .
O5 O 1.3236(5) 0.6583(3) 0.2968(2) 0.0929(17) Uani 1 1 d . . . . .
N3 N 0.8481(4) 0.6364(3) 0.14393(18) 0.0433(10) Uani 1 1 d . . . . .
O10 O 0.9222(4) 0.8015(2) 0.26545(15) 0.0502(9) Uani 1 1 d . . . . .
N2 N 1.3630(4) 0.5440(3) 0.13358(19) 0.0476(11) Uani 1 1 d . . . . .
O4 O 1.1359(3) 0.6298(2) 0.27351(15) 0.0469(9) Uani 1 1 d . . . . .
N6 N 0.6885(4) 0.9203(3) 0.38233(18) 0.0436(11) Uani 1 1 d . . . . .
N5 N 1.2591(5) 0.6417(3) 0.2632(2) 0.0550(13) Uani 1 1 d . . . . .
O6 O 1.0235(5) 0.7477(2) 0.17156(16) 0.0638(11) Uani 1 1 d D . . . .
H6 H 0.999(6) 0.7602(13) 0.2021(6) 0.096 Uiso 1 1 d DR . . . .
N4 N 0.9167(4) 0.5531(3) 0.25202(17) 0.0397(10) Uani 1 1 d . . . . .
N9 N 1.1650(4) 0.8706(3) 0.28681(18) 0.0454(11) Uani 1 1 d . . . . .
O9 O 0.7576(4) 0.7898(3) 0.3275(2) 0.0747(14) Uani 1 1 d . . . . .
C35 C 0.5110(6) 0.8712(4) 0.5181(3) 0.0596(16) Uani 1 1 d . . . . .
C33 C 0.7536(6) 0.7916(4) 0.5240(2) 0.0497(14) Uani 1 1 d . . . . .
C19 C 0.8139(6) 0.6822(4) 0.0910(2) 0.0565(16) Uani 1 1 d . . . . .
H19 H 0.886388 0.684877 0.064724 0.068 Uiso 1 1 calc R . . . .
O12 O 1.0492(5) 0.6945(3) 0.36780(17) 0.0683(12) Uani 1 1 d D . . . .
H12A H 1.078(7) 0.6775(13) 0.3393(7) 0.102 Uiso 1 1 d DR . . . .
N8 N 1.2003(4) 0.8067(3) 0.39886(19) 0.0492(11) Uani 1 1 d . . . . .
C24 C 0.7776(5) 0.5798(3) 0.2386(2) 0.0371(12) Uani 1 1 d . . . . .
C13 C 1.4881(8) 0.6247(5) -0.0089(3) 0.0698(19) Uani 1 1 d . . . . .
C45 C 0.9193(6) 1.1476(4) 0.3246(3) 0.0589(17) Uani 1 1 d . . . . .
N1 N 1.0836(4) 0.4564(3) 0.15972(19) 0.0451(11) Uani 1 1 d . . . . .
N7 N 0.9722(5) 0.9927(3) 0.3658(2) 0.0516(12) Uani 1 1 d . . . . .
C44 C 0.8565(7) 1.2169(4) 0.2796(3) 0.0656(18) Uani 1 1 d . . . . .
N10 N 0.8089(5) 0.7783(3) 0.2822(3) 0.0622(14) Uani 1 1 d . . . . .
C23 C 0.7404(5) 0.6334(3) 0.1807(2) 0.0395(12) Uani 1 1 d . . . . .
C8 C 0.9970(7) 0.3745(4) 0.1126(3) 0.0676(18) Uani 1 1 d . . . . .
H8 H 0.939081 0.374093 0.084906 0.081 Uiso 1 1 calc R . . . .
C39 C 0.4445(6) 0.9988(4) 0.3706(3) 0.0669(18) Uani 1 1 d . . . . .
H39 H 0.371984 1.036367 0.346737 0.080 Uiso 1 1 calc R . . . .
C55 C 1.2982(5) 0.8449(3) 0.3063(2) 0.0442(13) Uani 1 1 d . . . . .
C21 C 0.5677(6) 0.7259(3) 0.1117(3) 0.0499(14) Uani 1 1 d . . . . .
C15 C 1.3678(6) 0.5860(4) 0.0784(2) 0.0456(13) Uani 1 1 d . . . . .
C6 C 1.1614(5) 0.3817(3) 0.1938(2) 0.0446(13) Uani 1 1 d . . . . .
C5 C 1.1613(6) 0.2999(4) 0.1885(3) 0.0536(15) Uani 1 1 d . . . . .
C37 C 0.6623(5) 0.8881(3) 0.4369(2) 0.0400(12) Uani 1 1 d . . . . .
C22 C 0.6016(5) 0.6778(3) 0.1659(2) 0.0426(13) Uani 1 1 d . . . . .
H22 H 0.530525 0.675282 0.192761 0.051 Uiso 1 1 calc R . . . .
C46 C 0.9173(5) 1.0638(4) 0.3238(2) 0.0443(13) Uani 1 1 d . . . . .
C38 C 0.5820(6) 0.9740(4) 0.3501(3) 0.0554(15) Uani 1 1 d . . . . .
H38 H 0.599176 0.996244 0.312410 0.066 Uiso 1 1 calc R . . . .
C54 C 1.3173(5) 0.7987(3) 0.3669(2) 0.0456(13) Uani 1 1 d . . . . .
C34 C 0.6218(7) 0.8133(4) 0.5491(2) 0.0595(16) Uani 1 1 d . . . . .
H34 H 0.609622 0.788339 0.586844 0.071 Uiso 1 1 calc R . . . .
C58 C 1.2564(6) 0.9247(4) 0.1966(3) 0.0580(16) Uani 1 1 d . . . . .
H58 H 1.238420 0.951815 0.158887 0.070 Uiso 1 1 calc R . . . .
C25 C 0.6745(5) 0.5597(3) 0.2774(2) 0.0474(14) Uani 1 1 d . . . . .
H25 H 0.579411 0.577159 0.266631 0.057 Uiso 1 1 calc R . . . .
C27 C 0.8522(6) 0.4895(4) 0.3451(2) 0.0513(14) Uani 1 1 d . . . . .
H27 H 0.881208 0.459742 0.381634 0.062 Uiso 1 1 calc R . . . .
C4 C 1.2487(7) 0.2292(4) 0.2238(3) 0.0671(18) Uani 1 1 d . . . . .
C36 C 0.5270(5) 0.9099(4) 0.4614(2) 0.0488(14) Uani 1 1 d . . . . .
C49 C 0.9851(7) 1.1512(5) 0.3726(4) 0.078(2) Uani 1 1 d . . . . .
H49 H 0.992514 1.203584 0.375442 0.094 Uiso 1 1 calc R . . . .
C32 C 0.7809(5) 0.8265(4) 0.4687(2) 0.0436(13) Uani 1 1 d . . . . .
C10 C 1.2367(6) 0.6430(4) 0.0549(2) 0.0466(14) Uani 1 1 d . . . . .
C18 C 1.6155(7) 0.5185(4) 0.0750(3) 0.0705(19) Uani 1 1 d . . . . .
H18 H 1.701304 0.509070 0.056119 0.085 Uiso 1 1 calc R . . . .
C30 C 0.4168(6) 0.7778(4) 0.0948(3) 0.0669(18) Uani 1 1 d . . . . .
H30A H 0.350814 0.752872 0.120330 0.100 Uiso 1 1 calc GR . . . .
H30B H 0.398107 0.777897 0.057765 0.100 Uiso 1 1 calc GR . . . .
H30C H 0.405986 0.835483 0.095811 0.100 Uiso 1 1 calc GR . . . .
C42 C 0.7953(6) 1.1221(4) 0.2365(3) 0.0604(16) Uani 1 1 d . . . . .
C26 C 0.7110(6) 0.5142(4) 0.3319(3) 0.0522(15) Uani 1 1 d . . . . .
C41 C 0.8539(5) 1.0496(4) 0.2788(2) 0.0456(13) Uani 1 1 d . . . . .
C28 C 0.9517(5) 0.5082(3) 0.3048(2) 0.0461(13) Uani 1 1 d . . . . .
H28 H 1.047377 0.488819 0.314701 0.055 Uiso 1 1 calc R . . . .
C14 C 1.4952(6) 0.5752(4) 0.0468(3) 0.0561(16) Uani 1 1 d . . . . .
C16 C 1.4797(5) 0.4923(4) 0.1586(3) 0.0558(15) Uani 1 1 d . . . . .
H16 H 1.477308 0.464784 0.196524 0.067 Uiso 1 1 calc R . . . .
C29 C 0.5996(7) 0.4916(5) 0.3752(3) 0.082(2) Uani 1 1 d . . . . .
H29A H 0.518123 0.539543 0.370403 0.124 Uiso 1 1 calc GR . . . .
H29B H 0.638594 0.477378 0.411873 0.124 Uiso 1 1 calc GR . . . .
H29C H 0.571633 0.443429 0.370813 0.124 Uiso 1 1 calc GR . . . .
C2 C 1.3366(6) 0.3163(4) 0.2659(2) 0.0520(15) Uani 1 1 d . . . . .
C3 C 1.3371(7) 0.2366(4) 0.2610(3) 0.0709(19) Uani 1 1 d . . . . .
H3 H 1.397886 0.187808 0.283261 0.085 Uiso 1 1 calc R . . . .
C53 C 1.4494(6) 0.7505(4) 0.3890(3) 0.0574(16) Uani 1 1 d . . . . .
H53 H 1.527943 0.745172 0.365626 0.069 Uiso 1 1 calc R . . . .
C47 C 1.0287(6) 1.0009(4) 0.4099(3) 0.0658(18) Uani 1 1 d . . . . .
H47 H 1.064039 0.952513 0.439213 0.079 Uiso 1 1 calc R . . . .
C20 C 0.6775(6) 0.7252(4) 0.0739(2) 0.0581(16) Uani 1 1 d . . . . .
H20 H 0.658957 0.754116 0.036378 0.070 Uiso 1 1 calc R . . . .
C7 C 1.0059(6) 0.4521(4) 0.1203(3) 0.0578(16) Uani 1 1 d . . . . .
H7 H 0.954498 0.502885 0.096335 0.069 Uiso 1 1 calc R . . . .
C50 C 1.2170(6) 0.7691(4) 0.4542(3) 0.0641(17) Uani 1 1 d . . . . .
H50 H 1.137684 0.774987 0.477131 0.077 Uiso 1 1 calc R . . . .
C57 C 1.3935(6) 0.8993(4) 0.2169(3) 0.0576(16) Uani 1 1 d . . . . .
C1 C 1.2447(5) 0.3912(4) 0.2351(2) 0.0448(13) Uani 1 1 d . . . . .
C9 C 1.0741(7) 0.3003(4) 0.1463(3) 0.0681(18) Uani 1 1 d . . . . .
H9 H 1.069270 0.248588 0.141458 0.082 Uiso 1 1 calc R . . . .
C51 C 1.3467(7) 0.7223(4) 0.4781(3) 0.0688(18) Uani 1 1 d . . . . .
H51 H 1.353766 0.698649 0.516571 0.083 Uiso 1 1 calc R . . . .
C61 C 1.5183(7) 0.9176(5) 0.1790(3) 0.083(2) Uani 1 1 d . . . . .
H61A H 1.484884 0.944894 0.141370 0.125 Uiso 1 1 calc GR . . . .
H61B H 1.587739 0.864826 0.180570 0.125 Uiso 1 1 calc GR . . . .
H61C H 1.560650 0.954508 0.191283 0.125 Uiso 1 1 calc GR . . . .
C52 C 1.4653(6) 0.7102(4) 0.4457(3) 0.0626(17) Uani 1 1 d . . . . .
C12 C 1.3658(8) 0.6792(5) -0.0327(3) 0.0700(19) Uani 1 1 d . . . . .
H12 H 1.364445 0.710567 -0.070044 0.084 Uiso 1 1 calc R . . . .
C11 C 1.2401(7) 0.6881(4) -0.0006(2) 0.0589(16) Uani 1 1 d . . . . .
C43 C 0.7950(7) 1.2057(4) 0.2367(3) 0.074(2) Uani 1 1 d . . . . .
H43 H 0.752865 1.252587 0.207578 0.089 Uiso 1 1 calc R . . . .
C17 C 1.6086(6) 0.4773(4) 0.1295(3) 0.074(2) Uani 1 1 d . . . . .
H17 H 1.689273 0.438704 0.147931 0.089 Uiso 1 1 calc R . . . .
Br7 Br 0.70281(11) 1.11014(5) 0.17693(3) 0.1039(3) Uani 1 1 d . . . . .
Br8 Br 0.85586(9) 1.32933(5) 0.27952(4) 0.1045(3) Uani 1 1 d . . . . .
Br6 Br 0.33224(8) 0.89553(6) 0.55334(3) 0.0901(3) Uani 1 1 d . . . . .
C56 C 1.4122(6) 0.8598(4) 0.2722(3) 0.0550(15) Uani 1 1 d . . . . .
H56 H 1.503066 0.842524 0.287398 0.066 Uiso 1 1 calc R . . . .
Br3 Br 1.07235(9) 0.76865(5) -0.03354(3) 0.0846(2) Uani 1 1 d . . . . .
Br4 Br 1.65535(10) 0.61691(7) -0.05374(4) 0.1140(3) Uani 1 1 d . . . . .
Br2 Br 1.24905(11) 0.11706(5) 0.22255(4) 0.1061(3) Uani 1 1 d . . . . .
O11 O 0.7538(5) 0.7467(4) 0.2546(3) 0.1047(19) Uani 1 1 d . . . . .
C59 C 1.1465(6) 0.9097(4) 0.2324(2) 0.0542(15) Uani 1 1 d . . . . .
H59 H 1.054670 0.927704 0.218056 0.065 Uiso 1 1 calc R . . . .
C40 C 0.4185(6) 0.9677(4) 0.4252(3) 0.0636(17) Uani 1 1 d . . . . .
H40 H 0.327797 0.984546 0.439133 0.076 Uiso 1 1 calc R . . . .
C48 C 1.0359(7) 1.0801(5) 0.4131(3) 0.080(2) Uani 1 1 d . . . . .
H48 H 1.077133 1.083711 0.444347 0.096 Uiso 1 1 calc R . . . .
C60 C 1.6080(7) 0.6548(4) 0.4709(3) 0.089(2) Uani 1 1 d . . . . .
H60A H 1.603095 0.596259 0.484801 0.133 Uiso 1 1 calc GR . . . .
H60B H 1.630640 0.673677 0.500913 0.133 Uiso 1 1 calc GR . . . .
H60C H 1.680399 0.659331 0.442792 0.133 Uiso 1 1 calc GR . . . .
C31 C 0.9775(9) 0.8219(4) 0.1264(3) 0.094(2) Uani 1 1 d D . . . .
H31A H 1.022872 0.812193 0.092707 0.141 Uiso 1 1 calc GR . . . .
H31B H 1.002135 0.869263 0.133422 0.141 Uiso 1 1 calc GR . . . .
H31C H 0.876176 0.834389 0.122307 0.141 Uiso 1 1 calc GR . . . .
C62 C 1.0673(11) 0.6241(5) 0.4149(3) 0.125(3) Uani 1 1 d D . . . .
H62A H 1.009942 0.587511 0.411444 0.187 Uiso 1 1 calc GR . . . .
H62B H 1.038966 0.643164 0.447489 0.187 Uiso 1 1 calc GR . . . .
H62C H 1.165562 0.592948 0.418295 0.187 Uiso 1 1 calc GR . . . .


_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 O2 2.296(3) . ?
Sm1 O1 2.285(3) . ?
Sm1 O3 2.547(4) . ?
Sm1 N3 2.653(4) . ?
Sm1 N2 2.658(4) . ?
Sm1 O4 2.623(4) . ?
Sm1 O6 2.495(4) . ?
Sm1 N4 2.598(4) . ?
Sm1 N1 2.586(4) . ?
Sm2 O7 2.291(3) . ?
Sm2 O8 2.298(3) . ?
Sm2 O10 2.571(3) . ?
Sm2 N6 2.644(4) . ?
Sm2 N9 2.591(4) . ?
Sm2 O9 2.528(4) . ?
Sm2 O12 2.515(4) . ?
Sm2 N8 2.661(4) . ?
Sm2 N7 2.583(5) . ?
Sm2 N10 2.967(5) . ?
Br5 C33 1.905(5) . ?
Br1 C2 1.888(6) . ?
O2 C10 1.300(6) . ?
O7 C32 1.306(6) . ?
O1 C1 1.299(6) . ?
O8 C41 1.283(6) . ?
O3 N5 1.254(6) . ?
O5 N5 1.223(6) . ?
N3 C19 1.341(7) . ?
N3 C23 1.346(6) . ?
O10 N10 1.269(6) . ?
N2 C15 1.360(7) . ?
N2 C16 1.309(7) . ?
O4 N5 1.264(5) . ?
N6 C37 1.349(6) . ?
N6 C38 1.325(7) . ?
O6 H6 0.854(9) . ?
O6 C31 1.416(7) . ?
N4 C24 1.346(6) . ?
N4 C28 1.337(6) . ?
N9 C55 1.336(6) . ?
N9 C59 1.332(7) . ?
O9 N10 1.254(6) . ?
C35 C34 1.360(8) . ?
C35 C36 1.396(8) . ?
C35 Br6 1.895(5) . ?
C33 C34 1.396(7) . ?
C33 C32 1.374(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.370(7) . ?
O12 H12A 0.850(9) . ?
O12 C62 1.393(8) . ?
N8 C54 1.345(6) . ?
N8 C50 1.349(7) . ?
C24 C23 1.480(7) . ?
C24 C25 1.383(7) . ?
C13 C14 1.399(9) . ?
C13 C12 1.354(9) . ?
C13 Br4 1.907(6) . ?
C45 C44 1.403(9) . ?
C45 C46 1.428(8) . ?
C45 C49 1.428(9) . ?
N1 C6 1.364(7) . ?
N1 C7 1.319(7) . ?
N7 C46 1.359(7) . ?
N7 C47 1.329(7) . ?
C44 C43 1.352(9) . ?
C44 Br8 1.898(6) . ?
N10 O11 1.213(6) . ?
C23 C22 1.381(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.405(8) . ?
C8 C9 1.353(9) . ?
C39 H39 0.9300 . ?
C39 C38 1.401(8) . ?
C39 C40 1.345(8) . ?
C55 C54 1.490(7) . ?
C55 C56 1.382(7) . ?
C21 C22 1.377(7) . ?
C21 C30 1.520(7) . ?
C21 C20 1.375(8) . ?
C15 C10 1.429(8) . ?
C15 C14 1.421(7) . ?
C6 C5 1.427(7) . ?
C6 C1 1.432(7) . ?
C5 C4 1.378(8) . ?
C5 C9 1.402(8) . ?
C37 C36 1.416(7) . ?
C37 C32 1.440(7) . ?
C22 H22 0.9300 . ?
C46 C41 1.432(7) . ?
C38 H38 0.9300 . ?
C54 C53 1.385(7) . ?
C34 H34 0.9300 . ?
C58 H58 0.9300 . ?
C58 C57 1.378(8) . ?
C58 C59 1.371(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.365(7) . ?
C27 C28 1.374(7) . ?
C4 C3 1.369(9) . ?
C4 Br2 1.904(6) . ?
C36 C40 1.406(8) . ?
C49 H49 0.9300 . ?
C49 C48 1.331(10) . ?
C10 C11 1.382(8) . ?
C18 H18 0.9300 . ?
C18 C14 1.389(9) . ?
C18 C17 1.345(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C42 C41 1.383(8) . ?
C42 C43 1.413(8) . ?
C42 Br7 1.887(6) . ?
C26 C29 1.518(7) . ?
C28 H28 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.407(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C2 C3 1.386(8) . ?
C2 C1 1.391(7) . ?
C3 H3 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.385(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.384(9) . ?
C20 H20 0.9300 . ?
C7 H7 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.375(8) . ?
C57 C61 1.526(7) . ?
C57 C56 1.353(8) . ?
C9 H9 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.368(9) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C52 C60 1.520(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.413(8) . ?
C11 Br3 1.892(6) . ?
C43 H43 0.9300 . ?
C17 H17 0.9300 . ?
C56 H56 0.9300 . ?
C59 H59 0.9300 . ?
C40 H40 0.9300 . ?
C48 H48 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?

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
O2 Sm1 O3 102.55(13) . . ?
O2 Sm1 N3 74.00(13) . . ?
O2 Sm1 N2 64.28(13) . . ?
O2 Sm1 O4 139.19(12) . . ?
O2 Sm1 O6 77.96(13) . . ?
O2 Sm1 N4 135.82(12) . . ?
O2 Sm1 N1 87.30(14) . . ?
O1 Sm1 O2 133.02(12) . . ?
O1 Sm1 O3 76.94(13) . . ?
O1 Sm1 N3 129.40(12) . . ?
O1 Sm1 N2 73.05(13) . . ?
O1 Sm1 O4 75.29(12) . . ?
O1 Sm1 O6 141.82(13) . . ?
O1 Sm1 N4 78.48(12) . . ?
O1 Sm1 N1 66.01(13) . . ?
O3 Sm1 N3 147.68(13) . . ?
O3 Sm1 N2 67.29(13) . . ?
O3 Sm1 O4 48.99(11) . . ?
O3 Sm1 N4 116.27(13) . . ?
O3 Sm1 N1 136.16(13) . . ?
N3 Sm1 N2 132.33(14) . . ?
O4 Sm1 N3 113.25(12) . . ?
O4 Sm1 N2 113.25(12) . . ?
O6 Sm1 O3 74.09(14) . . ?
O6 Sm1 N3 73.78(14) . . ?
O6 Sm1 N2 116.36(14) . . ?
O6 Sm1 O4 67.01(11) . . ?
O6 Sm1 N4 92.57(13) . . ?
O6 Sm1 N1 149.14(14) . . ?
N4 Sm1 N3 61.98(13) . . ?
N4 Sm1 N2 149.65(13) . . ?
N4 Sm1 O4 68.16(12) . . ?
N1 Sm1 N3 76.16(13) . . ?
N1 Sm1 N2 79.76(13) . . ?
N1 Sm1 O4 133.41(12) . . ?
N1 Sm1 N4 79.26(13) . . ?
O7 Sm2 O8 134.90(12) . . ?
O7 Sm2 O10 135.28(13) . . ?
O7 Sm2 N6 64.68(12) . . ?
O7 Sm2 N9 137.15(13) . . ?
O7 Sm2 O9 91.70(14) . . ?
O7 Sm2 O12 80.32(13) . . ?
O7 Sm2 N8 75.01(13) . . ?
O7 Sm2 N7 87.58(14) . . ?
O7 Sm2 N10 113.74(15) . . ?
O8 Sm2 O10 73.54(12) . . ?
O8 Sm2 N6 73.88(13) . . ?
O8 Sm2 N9 76.96(13) . . ?
O8 Sm2 O9 87.46(15) . . ?
O8 Sm2 O12 140.56(13) . . ?
O8 Sm2 N8 127.58(13) . . ?
O8 Sm2 N7 65.90(14) . . ?
O8 Sm2 N10 79.98(14) . . ?
O10 Sm2 N6 108.24(12) . . ?
O10 Sm2 N9 72.21(13) . . ?
O10 Sm2 N8 118.37(13) . . ?
O10 Sm2 N7 135.80(14) . . ?
O10 Sm2 N10 25.22(13) . . ?
N6 Sm2 N8 132.28(13) . . ?
N6 Sm2 N10 87.32(14) . . ?
N9 Sm2 N6 149.15(14) . . ?
N9 Sm2 N8 62.14(14) . . ?
N9 Sm2 N10 97.41(15) . . ?
O9 Sm2 O10 49.99(13) . . ?
O9 Sm2 N6 66.56(13) . . ?
O9 Sm2 N9 122.17(14) . . ?
O9 Sm2 N8 141.37(15) . . ?
O9 Sm2 N7 139.89(14) . . ?
O9 Sm2 N10 24.77(13) . . ?
O12 Sm2 O10 67.40(12) . . ?
O12 Sm2 N6 123.37(14) . . ?
O12 Sm2 N9 86.03(14) . . ?
O12 Sm2 O9 71.87(15) . . ?
O12 Sm2 N8 70.21(15) . . ?
O12 Sm2 N7 146.69(15) . . ?
O12 Sm2 N10 67.12(14) . . ?
N8 Sm2 N10 133.69(13) . . ?
N7 Sm2 N6 77.13(13) . . ?
N7 Sm2 N9 82.02(14) . . ?
N7 Sm2 N8 76.72(14) . . ?
N7 Sm2 N10 145.19(15) . . ?
C10 O2 Sm1 126.8(3) . . ?
C32 O7 Sm2 126.2(3) . . ?
C1 O1 Sm1 124.4(3) . . ?
C41 O8 Sm2 124.5(3) . . ?
N5 O3 Sm1 99.1(3) . . ?
C19 N3 Sm1 121.5(3) . . ?
C19 N3 C23 116.8(4) . . ?
C23 N3 Sm1 119.5(3) . . ?
N10 O10 Sm2 95.1(3) . . ?
C15 N2 Sm1 113.6(3) . . ?
C16 N2 Sm1 127.0(4) . . ?
C16 N2 C15 119.0(5) . . ?
N5 O4 Sm1 95.1(3) . . ?
C37 N6 Sm2 114.1(3) . . ?
C38 N6 Sm2 127.3(4) . . ?
C38 N6 C37 118.2(5) . . ?
O3 N5 O4 116.8(5) . . ?
O5 N5 O3 121.8(5) . . ?
O5 N5 O4 121.4(5) . . ?
Sm1 O6 H6 115.1(14) . . ?
C31 O6 Sm1 134.7(4) . . ?
C31 O6 H6 109.0(15) . . ?
C24 N4 Sm1 122.4(3) . . ?
C28 N4 Sm1 119.9(3) . . ?
C28 N4 C24 117.6(4) . . ?
C55 N9 Sm2 122.9(3) . . ?
C59 N9 Sm2 119.9(3) . . ?
C59 N9 C55 117.2(4) . . ?
N10 O9 Sm2 97.6(3) . . ?
C34 C35 C36 121.1(5) . . ?
C34 C35 Br6 118.2(5) . . ?
C36 C35 Br6 120.6(5) . . ?
C34 C33 Br5 118.4(4) . . ?
C32 C33 Br5 117.7(4) . . ?
C32 C33 C34 123.7(5) . . ?
N3 C19 H19 118.4 . . ?
N3 C19 C20 123.2(5) . . ?
C20 C19 H19 118.4 . . ?
Sm2 O12 H12A 116.3(14) . . ?
C62 O12 Sm2 134.5(4) . . ?
C62 O12 H12A 109.1(14) . . ?
C54 N8 Sm2 118.7(3) . . ?
C54 N8 C50 117.4(5) . . ?
C50 N8 Sm2 121.3(3) . . ?
N4 C24 C23 116.8(4) . . ?
N4 C24 C25 121.4(5) . . ?
C25 C24 C23 121.8(4) . . ?
C14 C13 Br4 119.7(6) . . ?
C12 C13 C14 122.3(6) . . ?
C12 C13 Br4 118.0(5) . . ?
C44 C45 C46 117.9(6) . . ?
C44 C45 C49 127.0(6) . . ?
C49 C45 C46 115.1(6) . . ?
C6 N1 Sm1 114.0(3) . . ?
C7 N1 Sm1 128.0(4) . . ?
C7 N1 C6 118.0(5) . . ?
C46 N7 Sm2 113.8(3) . . ?
C47 N7 Sm2 126.9(4) . . ?
C47 N7 C46 119.2(5) . . ?
C45 C44 Br8 119.1(5) . . ?
C43 C44 C45 121.7(6) . . ?
C43 C44 Br8 119.1(6) . . ?
O10 N10 Sm2 59.7(3) . . ?
O9 N10 Sm2 57.6(3) . . ?
O9 N10 O10 117.3(5) . . ?
O11 N10 Sm2 179.1(5) . . ?
O11 N10 O10 120.2(6) . . ?
O11 N10 O9 122.4(5) . . ?
N3 C23 C24 116.7(4) . . ?
N3 C23 C22 122.3(5) . . ?
C22 C23 C24 121.1(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C9 C8 C7 118.9(6) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C40 C39 C38 119.2(6) . . ?
N9 C55 C54 116.4(4) . . ?
N9 C55 C56 121.9(5) . . ?
C56 C55 C54 121.7(5) . . ?
C22 C21 C30 121.5(5) . . ?
C20 C21 C22 116.6(5) . . ?
C20 C21 C30 121.9(5) . . ?
N2 C15 C10 115.2(4) . . ?
N2 C15 C14 122.3(5) . . ?
C14 C15 C10 122.5(5) . . ?
N1 C6 C5 122.8(5) . . ?
N1 C6 C1 115.1(5) . . ?
C5 C6 C1 122.2(5) . . ?
C4 C5 C6 117.4(6) . . ?
C4 C5 C9 126.5(6) . . ?
C9 C5 C6 116.0(6) . . ?
N6 C37 C36 123.1(5) . . ?
N6 C37 C32 115.1(4) . . ?
C36 C37 C32 121.7(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C45 C46 C41 121.8(6) . . ?
N7 C46 C45 122.5(5) . . ?
N7 C46 C41 115.6(5) . . ?
N6 C38 C39 122.7(6) . . ?
N6 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
N8 C54 C55 116.6(4) . . ?
N8 C54 C53 121.8(5) . . ?
C53 C54 C55 121.5(5) . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C59 C58 C57 119.6(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(5) . . ?
C26 C25 H25 119.6 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C5 C4 Br2 120.6(5) . . ?
C3 C4 C5 121.7(6) . . ?
C3 C4 Br2 117.8(5) . . ?
C35 C36 C37 118.3(5) . . ?
C35 C36 C40 125.6(5) . . ?
C40 C36 C37 116.1(5) . . ?
C45 C49 H49 119.8 . . ?
C48 C49 C45 120.4(7) . . ?
C48 C49 H49 119.8 . . ?
O7 C32 C33 125.1(5) . . ?
O7 C32 C37 119.4(5) . . ?
C33 C32 C37 115.4(5) . . ?
O2 C10 C15 119.6(5) . . ?
O2 C10 C11 124.1(6) . . ?
C11 C10 C15 116.2(5) . . ?
C14 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C14 120.4(6) . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C41 C42 C43 123.5(6) . . ?
C41 C42 Br7 118.7(5) . . ?
C43 C42 Br7 117.8(5) . . ?
C25 C26 C29 121.6(5) . . ?
C27 C26 C25 117.1(5) . . ?
C27 C26 C29 121.3(6) . . ?
O8 C41 C46 120.1(5) . . ?
O8 C41 C42 124.3(5) . . ?
C42 C41 C46 115.7(5) . . ?
N4 C28 C27 122.8(5) . . ?
N4 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C13 C14 C15 116.9(6) . . ?
C18 C14 C13 126.5(6) . . ?
C18 C14 C15 116.5(6) . . ?
N2 C16 H16 119.2 . . ?
N2 C16 C17 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C3 C2 Br1 119.9(5) . . ?
C3 C2 C1 122.3(6) . . ?
C1 C2 Br1 117.8(4) . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 C54 120.5(5) . . ?
C52 C53 H53 119.8 . . ?
N7 C47 H47 119.4 . . ?
N7 C47 C48 121.3(7) . . ?
C48 C47 H47 119.4 . . ?
C19 C20 C21 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
N1 C7 C8 123.2(6) . . ?
N1 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
N8 C50 H50 118.7 . . ?
N8 C50 C51 122.7(6) . . ?
C51 C50 H50 118.7 . . ?
C58 C57 C61 121.4(6) . . ?
C56 C57 C58 117.1(5) . . ?
C56 C57 C61 121.4(6) . . ?
O1 C1 C6 120.1(5) . . ?
O1 C1 C2 124.3(5) . . ?
C2 C1 C6 115.6(5) . . ?
C8 C9 C5 121.1(6) . . ?
C8 C9 H9 119.4 . . ?
C5 C9 H9 119.4 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.5(6) . . ?
C52 C51 H51 119.7 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C53 C52 C60 121.6(6) . . ?
C51 C52 C53 117.0(5) . . ?
C51 C52 C60 121.4(7) . . ?
C13 C12 H12 120.1 . . ?
C13 C12 C11 119.7(6) . . ?
C11 C12 H12 120.1 . . ?
C10 C11 C12 122.3(6) . . ?
C10 C11 Br3 118.5(5) . . ?
C12 C11 Br3 119.2(5) . . ?
C44 C43 C42 119.4(6) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C18 C17 C16 120.1(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(5) . . ?
C57 C56 H56 119.5 . . ?
N9 C59 C58 123.2(5) . . ?
N9 C59 H59 118.4 . . ?
C58 C59 H59 118.4 . . ?
C39 C40 C36 120.7(5) . . ?
C39 C40 H40 119.6 . . ?
C36 C40 H40 119.6 . . ?
C49 C48 C47 121.5(7) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C52 C60 H60A 109.5 . . ?
C52 C60 H60B 109.5 . . ?
C52 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O12 C62 H62A 109.5 . . ?
O12 C62 H62B 109.5 . . ?
O12 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

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
Sm1 O2 C10 C15 6.2(7) . . . . ?
Sm1 O2 C10 C11 -172.1(4) . . . . ?
Sm1 O1 C1 C6 -7.9(6) . . . . ?
Sm1 O1 C1 C2 169.2(4) . . . . ?
Sm1 O3 N5 O5 176.7(5) . . . . ?
Sm1 O3 N5 O4 -2.9(5) . . . . ?
Sm1 N3 C19 C20 -162.4(5) . . . . ?
Sm1 N3 C23 C24 -19.2(6) . . . . ?
Sm1 N3 C23 C22 160.7(4) . . . . ?
Sm1 N2 C15 C10 -4.5(5) . . . . ?
Sm1 N2 C15 C14 174.3(4) . . . . ?
Sm1 N2 C16 C17 -174.8(4) . . . . ?
Sm1 O4 N5 O3 2.8(5) . . . . ?
Sm1 O4 N5 O5 -176.8(5) . . . . ?
Sm1 N4 C24 C23 -0.3(6) . . . . ?
Sm1 N4 C24 C25 -178.8(4) . . . . ?
Sm1 N4 C28 C27 176.6(4) . . . . ?
Sm1 N1 C6 C5 -179.1(4) . . . . ?
Sm1 N1 C6 C1 0.3(5) . . . . ?
Sm1 N1 C7 C8 -179.8(4) . . . . ?
Sm2 O7 C32 C33 172.8(4) . . . . ?
Sm2 O7 C32 C37 -6.7(7) . . . . ?
Sm2 O8 C41 C46 2.5(6) . . . . ?
Sm2 O8 C41 C42 -178.2(4) . . . . ?
Sm2 O10 N10 O9 1.4(5) . . . . ?
Sm2 O10 N10 O11 -178.9(5) . . . . ?
Sm2 N6 C37 C36 -174.1(4) . . . . ?
Sm2 N6 C37 C32 3.1(5) . . . . ?
Sm2 N6 C38 C39 172.8(4) . . . . ?
Sm2 N9 C55 C54 4.4(6) . . . . ?
Sm2 N9 C55 C56 -175.9(4) . . . . ?
Sm2 N9 C59 C58 177.2(4) . . . . ?
Sm2 O9 N10 O10 -1.4(5) . . . . ?
Sm2 O9 N10 O11 178.9(5) . . . . ?
Sm2 N8 C54 C55 21.2(6) . . . . ?
Sm2 N8 C54 C53 -159.1(4) . . . . ?
Sm2 N8 C50 C51 160.2(5) . . . . ?
Sm2 N7 C46 C45 179.2(4) . . . . ?
Sm2 N7 C46 C41 0.6(5) . . . . ?
Sm2 N7 C47 C48 -179.9(4) . . . . ?
Br5 C33 C34 C35 -174.3(5) . . . . ?
Br5 C33 C32 O7 -4.6(8) . . . . ?
Br5 C33 C32 C37 174.9(4) . . . . ?
Br1 C2 C3 C4 -176.5(5) . . . . ?
Br1 C2 C1 O1 -5.0(7) . . . . ?
Br1 C2 C1 C6 172.2(4) . . . . ?
O2 C10 C11 C12 178.1(5) . . . . ?
O2 C10 C11 Br3 1.3(8) . . . . ?
N3 C19 C20 C21 2.6(9) . . . . ?
N3 C23 C22 C21 1.7(8) . . . . ?
N2 C15 C10 O2 -0.1(7) . . . . ?
N2 C15 C10 C11 178.3(5) . . . . ?
N2 C15 C14 C13 -177.4(5) . . . . ?
N2 C15 C14 C18 0.6(8) . . . . ?
N2 C16 C17 C18 2.2(10) . . . . ?
N6 C37 C36 C35 178.5(5) . . . . ?
N6 C37 C36 C40 0.2(8) . . . . ?
N6 C37 C32 O7 1.5(7) . . . . ?
N6 C37 C32 C33 -178.1(5) . . . . ?
N4 C24 C23 N3 13.0(7) . . . . ?
N4 C24 C23 C22 -166.9(5) . . . . ?
N4 C24 C25 C26 2.4(8) . . . . ?
N9 C55 C54 N8 -17.1(7) . . . . ?
N9 C55 C54 C53 163.3(5) . . . . ?
N9 C55 C56 C57 -2.0(9) . . . . ?
C35 C36 C40 C39 -177.5(6) . . . . ?
C19 N3 C23 C24 177.5(5) . . . . ?
C19 N3 C23 C22 -2.6(7) . . . . ?
N8 C54 C53 C52 -1.4(9) . . . . ?
N8 C50 C51 C52 -1.7(10) . . . . ?
C24 N4 C28 C27 -0.6(8) . . . . ?
C24 C23 C22 C21 -178.5(5) . . . . ?
C24 C25 C26 C27 -0.8(8) . . . . ?
C24 C25 C26 C29 179.9(5) . . . . ?
C13 C12 C11 C10 0.1(9) . . . . ?
C13 C12 C11 Br3 176.9(5) . . . . ?
C45 C44 C43 C42 -0.9(10) . . . . ?
C45 C46 C41 O8 179.5(5) . . . . ?
C45 C46 C41 C42 0.1(7) . . . . ?
C45 C49 C48 C47 1.0(10) . . . . ?
N1 C6 C5 C4 177.4(5) . . . . ?
N1 C6 C5 C9 -0.9(8) . . . . ?
N1 C6 C1 O1 4.4(7) . . . . ?
N1 C6 C1 C2 -173.0(4) . . . . ?
N7 C46 C41 O8 -1.9(7) . . . . ?
N7 C46 C41 C42 178.7(5) . . . . ?
N7 C47 C48 C49 0.8(10) . . . . ?
C44 C45 C46 N7 -178.4(5) . . . . ?
C44 C45 C46 C41 0.1(8) . . . . ?
C44 C45 C49 C48 177.5(6) . . . . ?
C23 N3 C19 C20 0.5(8) . . . . ?
C23 C24 C25 C26 -176.0(5) . . . . ?
C55 N9 C59 C58 -0.5(8) . . . . ?
C55 C54 C53 C52 178.2(5) . . . . ?
C15 N2 C16 C17 -1.9(8) . . . . ?
C15 C10 C11 C12 -0.2(8) . . . . ?
C15 C10 C11 Br3 -177.0(4) . . . . ?
C6 N1 C7 C8 1.6(8) . . . . ?
C6 C5 C4 C3 -2.7(9) . . . . ?
C6 C5 C4 Br2 176.9(4) . . . . ?
C6 C5 C9 C8 0.8(9) . . . . ?
C5 C6 C1 O1 -176.1(5) . . . . ?
C5 C6 C1 C2 6.5(7) . . . . ?
C5 C4 C3 C2 2.8(10) . . . . ?
C37 N6 C38 C39 0.3(8) . . . . ?
C37 C36 C40 C39 0.6(9) . . . . ?
C22 C21 C20 C19 -3.5(8) . . . . ?
C46 C45 C44 C43 0.4(9) . . . . ?
C46 C45 C44 Br8 179.5(4) . . . . ?
C46 C45 C49 C48 -1.7(9) . . . . ?
C46 N7 C47 C48 -1.7(8) . . . . ?
C38 N6 C37 C36 -0.6(8) . . . . ?
C38 N6 C37 C32 176.6(5) . . . . ?
C38 C39 C40 C36 -1.0(10) . . . . ?
C54 N8 C50 C51 -1.4(9) . . . . ?
C54 C55 C56 C57 177.8(5) . . . . ?
C54 C53 C52 C51 -1.7(9) . . . . ?
C54 C53 C52 C60 178.2(6) . . . . ?
C34 C35 C36 C37 -0.8(9) . . . . ?
C34 C35 C36 C40 177.3(6) . . . . ?
C34 C33 C32 O7 -180.0(5) . . . . ?
C34 C33 C32 C37 -0.5(8) . . . . ?
C58 C57 C56 C55 0.9(9) . . . . ?
C25 C24 C23 N3 -168.5(5) . . . . ?
C25 C24 C23 C22 11.6(7) . . . . ?
C4 C5 C9 C8 -177.3(6) . . . . ?
C36 C35 C34 C33 -0.3(9) . . . . ?
C36 C37 C32 O7 178.8(5) . . . . ?
C36 C37 C32 C33 -0.7(8) . . . . ?
C49 C45 C44 C43 -178.9(6) . . . . ?
C49 C45 C44 Br8 0.3(8) . . . . ?
C49 C45 C46 N7 0.9(7) . . . . ?
C49 C45 C46 C41 179.4(5) . . . . ?
C32 C33 C34 C35 1.0(9) . . . . ?
C32 C37 C36 C35 1.4(8) . . . . ?
C32 C37 C36 C40 -176.9(5) . . . . ?
C10 C15 C14 C13 1.4(8) . . . . ?
C10 C15 C14 C18 179.3(5) . . . . ?
C30 C21 C22 C23 -177.7(5) . . . . ?
C30 C21 C20 C19 175.7(5) . . . . ?
C26 C27 C28 N4 2.3(9) . . . . ?
C41 C42 C43 C44 1.1(10) . . . . ?
C28 N4 C24 C23 176.8(4) . . . . ?
C28 N4 C24 C25 -1.7(7) . . . . ?
C28 C27 C26 C25 -1.5(9) . . . . ?
C28 C27 C26 C29 177.9(6) . . . . ?
C14 C13 C12 C11 0.8(10) . . . . ?
C14 C15 C10 O2 -178.9(5) . . . . ?
C14 C15 C10 C11 -0.5(8) . . . . ?
C14 C18 C17 C16 -1.0(10) . . . . ?
C16 N2 C15 C10 -178.3(5) . . . . ?
C16 N2 C15 C14 0.5(8) . . . . ?
C3 C2 C1 O1 176.2(5) . . . . ?
C3 C2 C1 C6 -6.5(8) . . . . ?
C47 N7 C46 C45 0.8(7) . . . . ?
C47 N7 C46 C41 -177.8(5) . . . . ?
C20 C21 C22 C23 1.4(8) . . . . ?
C7 N1 C6 C5 -0.3(7) . . . . ?
C7 N1 C6 C1 179.2(5) . . . . ?
C7 C8 C9 C5 0.3(10) . . . . ?
C50 N8 C54 C55 -176.6(5) . . . . ?
C50 N8 C54 C53 3.0(8) . . . . ?
C50 C51 C52 C53 3.2(10) . . . . ?
C50 C51 C52 C60 -176.7(6) . . . . ?
C57 C58 C59 N9 -0.5(9) . . . . ?
C1 C6 C5 C4 -2.0(8) . . . . ?
C1 C6 C5 C9 179.7(5) . . . . ?
C1 C2 C3 C4 2.2(9) . . . . ?
C9 C8 C7 N1 -1.6(10) . . . . ?
C9 C5 C4 C3 175.3(6) . . . . ?
C9 C5 C4 Br2 -5.1(9) . . . . ?
C61 C57 C56 C55 178.9(6) . . . . ?
C12 C13 C14 C15 -1.5(9) . . . . ?
C12 C13 C14 C18 -179.2(6) . . . . ?
C43 C42 C41 O8 -180.0(5) . . . . ?
C43 C42 C41 C46 -0.6(8) . . . . ?
C17 C18 C14 C13 177.4(6) . . . . ?
C17 C18 C14 C15 -0.3(9) . . . . ?
Br7 C42 C41 O8 3.1(8) . . . . ?
Br7 C42 C41 C46 -177.5(4) . . . . ?
Br7 C42 C43 C44 178.0(5) . . . . ?
Br8 C44 C43 C42 179.9(5) . . . . ?
Br6 C35 C34 C33 177.7(4) . . . . ?
Br6 C35 C36 C37 -178.8(4) . . . . ?
Br6 C35 C36 C40 -0.7(9) . . . . ?
C56 C55 C54 N8 163.2(5) . . . . ?
C56 C55 C54 C53 -16.4(8) . . . . ?
Br4 C13 C14 C15 178.0(4) . . . . ?
Br4 C13 C14 C18 0.3(9) . . . . ?
Br4 C13 C12 C11 -178.7(4) . . . . ?
Br2 C4 C3 C2 -176.9(4) . . . . ?
C59 N9 C55 C54 -178.0(5) . . . . ?
C59 N9 C55 C56 1.7(8) . . . . ?
C59 C58 C57 C61 -177.7(6) . . . . ?
C59 C58 C57 C56 0.3(9) . . . . ?
C40 C39 C38 N6 0.5(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
