# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_complex-1
_database_code_depnum_ccdc_archive 'CCDC 1943340'
loop_
_audit_author_name
_audit_author_address
'Xiaoping Yang' 'Wenzhou University'
_audit_update_record             
;
2019-10-01 deposited with the CCDC.	2019-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Compex-1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H54 Cl8 N5 O7 Sm'
_chemical_formula_weight         1246.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   21.750(2)
_cell_length_b                   28.536(4)
_cell_length_c                   12.9744(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.013(5)
_cell_angle_gamma                90.00
_cell_volume                     6973.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(1)
_cell_measurement_reflns_used    3892
_cell_measurement_theta_min      1.2236
_cell_measurement_theta_max      27.5901

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2524
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
'DENZO and Scalepack (Otwinoski and Minor, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_reflns_number            6141
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         9.18
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5996
_reflns_number_gt                3477
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_structure_solution    
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  ?



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

 Restraints: ISOR was applied to all non-hydrogen atoms to allow their Uij 
 components approximate to isotropic behavior.

 Some uncoordinated solvent molecules such as EtOH, EtOEt and H2O molecules 
 were found to be badly disordered. Attempts to model the disorder were 
 unsatisfactory. The contributions to the scattering factors due to these 
 solvent molecules were removed by use of the utility SQUEEZE (Sluis and 
 Spek, 1990) in PLATON98 (Spek, 1998). PLATON98 was used as incorporated 
 in WinGX (Farrugia, 1999).,SQUEEZE
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.499 0.000 0.092 1011 37 ' '
2 -0.001 0.500 -0.031 1011 37 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1088P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         5996
_refine_ls_number_parameters     622
_refine_ls_number_restraints     431
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.49732(8) 0.348100(15) 0.62131(13) 0.0406(3) Uani 1 1 d U . .
Cl1 Cl 0.2694(2) 0.3293(2) 0.6379(4) 0.0493(13) Uani 1 1 d U . .
Cl2 Cl 0.3667(3) 0.2123(3) 1.0124(5) 0.0755(19) Uani 1 1 d U . .
Cl3 Cl 0.7632(4) 0.5250(3) 1.1272(8) 0.108(3) Uani 1 1 d U . .
Cl4 Cl 0.6949(3) 0.3880(3) 0.8046(6) 0.0675(17) Uani 1 1 d U . .
Cl5 Cl 0.2982(3) 0.3884(3) 0.4395(6) 0.0664(16) Uani 1 1 d U . .
Cl6 Cl 0.2410(5) 0.5337(3) 0.1448(10) 0.110(3) Uani 1 1 d U . .
Cl7 Cl 0.7226(2) 0.3311(3) 0.6013(5) 0.0591(15) Uani 1 1 d U . .
Cl8 Cl 0.6291(3) 0.2151(3) 0.2311(5) 0.0664(16) Uani 1 1 d U . .
N1 N 0.5521(7) 0.2751(6) 0.7842(14) 0.041(4) Uani 1 1 d U . .
N2 N 0.4760(8) 0.4092(6) 0.8922(15) 0.041(4) Uani 1 1 d U . .
H2A H 0.4866 0.3860 0.8615 0.049 Uiso 1 1 calc R . .
N3 N 0.5217(11) 0.4152(8) 0.3584(16) 0.054(5) Uani 1 1 d U . .
H3A H 0.5157 0.3947 0.4011 0.065 Uiso 1 1 calc R . .
N4 N 0.4489(6) 0.2789(5) 0.4683(12) 0.028(3) Uani 1 1 d U . .
N5 N 0.4901(13) 0.4575(3) 0.6158(19) 0.054(3) Uani 1 1 d U . .
O1 O 0.4209(6) 0.3288(6) 0.6907(12) 0.044(3) Uani 1 1 d U . .
O2 O 0.5657(8) 0.3800(6) 0.8258(13) 0.059(4) Uani 1 1 d U . .
O3 O 0.4267(7) 0.3800(4) 0.4193(9) 0.034(3) Uani 1 1 d U . .
O4 O 0.5787(6) 0.3259(5) 0.5604(12) 0.042(3) Uani 1 1 d U . .
O5 O 0.5371(8) 0.4352(5) 0.5989(12) 0.050(3) Uani 1 1 d U . .
O6 O 0.4497(9) 0.4343(6) 0.6303(15) 0.069(4) Uani 1 1 d U . .
O7 O 0.5163(5) 0.5010(3) 0.6400(11) 0.063(3) Uani 1 1 d U . .
C1 C 0.4049(11) 0.3004(8) 0.7552(18) 0.042(5) Uani 1 1 d U . .
C2 C 0.3400(8) 0.3002(6) 0.7541(15) 0.030(4) Uani 1 1 d U . .
C3 C 0.3295(10) 0.2759(7) 0.8335(17) 0.046(5) Uani 1 1 d U . .
H3B H 0.2862 0.2778 0.8314 0.055 Uiso 1 1 calc R . .
C4 C 0.3808(9) 0.2495(7) 0.9139(14) 0.036(4) Uani 1 1 d U . .
C5 C 0.4461(10) 0.2475(8) 0.919(2) 0.048(5) Uani 1 1 d U . .
H5A H 0.4822 0.2300 0.9795 0.058 Uiso 1 1 calc R . .
C6 C 0.4601(9) 0.2691(7) 0.8412(18) 0.037(4) Uani 1 1 d U . .
C7 C 0.5284(10) 0.2649(8) 0.8473(19) 0.045(5) Uani 1 1 d U . .
H7A H 0.5623 0.2507 0.9176 0.054 Uiso 1 1 calc R . .
C8 C 0.6180(11) 0.2620(7) 0.8037(19) 0.047(5) Uani 1 1 d DU . .
H8B H 0.6464 0.2502 0.8842 0.057 Uiso 1 1 calc R . .
H8A H 0.6421 0.2891 0.7953 0.057 Uiso 1 1 calc R . .
C9 C 0.6111(13) 0.2245(9) 0.716(2) 0.061(6) Uani 1 1 d DU . .
H9B H 0.5789 0.2356 0.6357 0.074 Uiso 1 1 calc R . .
H9A H 0.5901 0.1968 0.7289 0.074 Uiso 1 1 calc R . .
C10 C 0.6835(11) 0.2101(8) 0.7237(18) 0.051(5) Uani 1 1 d DU . .
H10B H 0.7059 0.2385 0.7176 0.062 Uiso 1 1 calc R . .
H10A H 0.7141 0.1973 0.8025 0.062 Uiso 1 1 calc R . .
C11 C 0.6820(11) 0.1760(8) 0.636(2) 0.059(6) Uani 1 1 d DU . .
H11A H 0.6455 0.1850 0.5563 0.070 Uiso 1 1 calc R . .
H11B H 0.6704 0.1451 0.6522 0.070 Uiso 1 1 calc R . .
C12 C 0.7522(12) 0.1744(9) 0.641(2) 0.063(6) Uani 1 1 d DU . .
H12B H 0.7875 0.1638 0.7202 0.076 Uiso 1 1 calc R . .
H12A H 0.7649 0.2060 0.6320 0.076 Uiso 1 1 calc R . .
C13 C 0.7565(15) 0.1438(10) 0.552(2) 0.066(8) Uani 1 1 d U . .
H13A H 0.7208 0.1534 0.4720 0.079 Uiso 1 1 calc R . .
H13B H 0.7469 0.1115 0.5627 0.079 Uiso 1 1 calc R . .
C14 C 0.8304(9) 0.1471(6) 0.5642(15) 0.036(4) Uani 1 1 d U . .
H14A H 0.8406 0.1792 0.5540 0.043 Uiso 1 1 calc R . .
H14B H 0.8662 0.1366 0.6428 0.043 Uiso 1 1 calc R . .
C15 C 0.8310(12) 0.1171(10) 0.473(2) 0.061(6) Uani 1 1 d U . .
H15A H 0.7956 0.1283 0.3945 0.073 Uiso 1 1 calc R . .
H15B H 0.8184 0.0854 0.4814 0.073 Uiso 1 1 calc R . .
C16 C 0.9020(12) 0.1167(9) 0.4808(19) 0.056(5) Uani 1 1 d U . .
H16B H 0.9359 0.1020 0.5553 0.084 Uiso 1 1 calc R . .
H16C H 0.9172 0.1489 0.4831 0.084 Uiso 1 1 calc R . .
C17 C 0.4044(12) 0.4093(9) 0.877(2) 0.055(6) Uani 1 1 d U . .
H17B H 0.3719 0.3942 0.8019 0.083 Uiso 1 1 calc R . .
H17C H 0.3889 0.4414 0.8729 0.083 Uiso 1 1 calc R . .
C18 C 0.5281(12) 0.4425(8) 0.951(2) 0.049(5) Uani 1 1 d U . .
H18A H 0.5191 0.4646 0.9945 0.059 Uiso 1 1 calc R . .
C19 C 0.5905(9) 0.4468(6) 0.9530(16) 0.035(4) Uani 1 1 d U . .
C20 C 0.6091(13) 0.4153(9) 0.879(2) 0.053(6) Uani 1 1 d U . .
C21 C 0.6722(13) 0.4202(9) 0.895(2) 0.058(6) Uani 1 1 d U . .
C22 C 0.7167(11) 0.4587(8) 0.9513(19) 0.054(5) Uani 1 1 d U . .
H22A H 0.7540 0.4661 0.9383 0.065 Uiso 1 1 calc R . .
C23 C 0.7035(10) 0.4848(7) 1.026(2) 0.054(5) Uani 1 1 d U . .
C24 C 0.6402(12) 0.4814(8) 1.0232(19) 0.051(5) Uani 1 1 d U . .
H24A H 0.6297 0.5019 1.0680 0.061 Uiso 1 1 calc R . .
C25 C 0.3868(10) 0.4125(6) 0.3572(16) 0.031(4) Uani 1 1 d U . .
C26 C 0.3194(11) 0.4247(8) 0.3558(18) 0.043(5) Uani 1 1 d U . .
C27 C 0.2743(14) 0.4560(10) 0.275(2) 0.068(7) Uani 1 1 d U . .
H27A H 0.2277 0.4583 0.2592 0.082 Uiso 1 1 calc R . .
C28 C 0.2983(16) 0.4855(11) 0.214(3) 0.080(8) Uani 1 1 d U . .
C29 C 0.3595(14) 0.4798(9) 0.218(2) 0.065(7) Uani 1 1 d DU . .
H29A H 0.3734 0.4994 0.1763 0.078 Uiso 1 1 calc R . .
C30 C 0.4046(12) 0.4418(8) 0.291(2) 0.058(6) Uani 1 1 d DU . .
C31 C 0.4739(12) 0.4429(8) 0.2993(18) 0.046(5) Uani 1 1 d U . .
H31A H 0.4822 0.4660 0.2571 0.055 Uiso 1 1 calc R . .
C32 C 0.5865(13) 0.4161(8) 0.358(2) 0.054(5) Uani 1 1 d U . .
H32B H 0.6247 0.4085 0.4376 0.065 Uiso 1 1 calc R . .
H32A H 0.5946 0.4477 0.3402 0.065 Uiso 1 1 calc R . .
C33 C 0.5898(9) 0.3836(9) 0.2729(16) 0.048(5) Uani 1 1 d DU . .
H33B H 0.5533 0.3919 0.1927 0.058 Uiso 1 1 calc R . .
H33A H 0.5807 0.3519 0.2888 0.058 Uiso 1 1 calc R . .
C34 C 0.6620(11) 0.3858(9) 0.2822(19) 0.053(5) Uani 1 1 d DU . .
H34B H 0.6702 0.4177 0.2661 0.064 Uiso 1 1 calc R . .
H34A H 0.6978 0.3785 0.3635 0.064 Uiso 1 1 calc R . .
C35 C 0.6720(15) 0.3534(10) 0.200(2) 0.077(8) Uani 1 1 d DU . .
H35B H 0.6672 0.3217 0.2223 0.092 Uiso 1 1 calc R . .
H35A H 0.6320 0.3586 0.1208 0.092 Uiso 1 1 calc R . .
C36 C 0.7373(11) 0.3539(9) 0.189(2) 0.056(7) Uani 1 1 d DU . .
H36B H 0.7780 0.3478 0.2666 0.067 Uiso 1 1 calc R . .
H36A H 0.7429 0.3853 0.1655 0.067 Uiso 1 1 calc R . .
C37 C 0.7392(10) 0.3193(8) 0.1009(19) 0.051(5) Uani 1 1 d DU . .
H37B H 0.7296 0.2882 0.1193 0.077 Uiso 1 1 calc R . .
H37C H 0.7015 0.3272 0.0214 0.077 Uiso 1 1 calc R . .
C38 C 0.3079(10) 0.1818(8) 0.601(2) 0.055(6) Uani 1 1 d U . .
H38B H 0.3184 0.1504 0.5859 0.083 Uiso 1 1 calc R . .
H38C H 0.3452 0.1909 0.6796 0.083 Uiso 1 1 calc R . .
C39 C 0.3096(10) 0.2158(8) 0.5075(19) 0.050(5) Uani 1 1 d U . .
H39A H 0.2779 0.2038 0.4283 0.060 Uiso 1 1 calc R . .
H39B H 0.2919 0.2462 0.5139 0.060 Uiso 1 1 calc R . .
C40 C 0.3815(9) 0.2218(7) 0.5225(17) 0.041(4) Uani 1 1 d U . .
H40A H 0.4154 0.2298 0.6043 0.049 Uiso 1 1 calc R . .
H40B H 0.3968 0.1929 0.5028 0.049 Uiso 1 1 calc R . .
C41 C 0.3773(9) 0.2602(7) 0.4408(16) 0.035(4) Uani 1 1 d U . .
H41A H 0.3495 0.2858 0.4458 0.042 Uiso 1 1 calc R . .
H41B H 0.3526 0.2486 0.3596 0.042 Uiso 1 1 calc R . .
C42 C 0.4658(9) 0.2614(7) 0.3892(16) 0.034(4) Uani 1 1 d U . .
H42A H 0.4334 0.2423 0.3279 0.040 Uiso 1 1 calc R . .
C43 C 0.5343(11) 0.2718(8) 0.3980(18) 0.042(5) Uani 1 1 d U . .
C44 C 0.5473(10) 0.2418(7) 0.3184(17) 0.042(4) Uani 1 1 d U . .
H44A H 0.5112 0.2236 0.2600 0.050 Uiso 1 1 calc R . .
C45 C 0.6125(10) 0.2414(7) 0.3327(18) 0.049(5) Uani 1 1 d DU . .
C46 C 0.6692(8) 0.2690(6) 0.4228(13) 0.032(3) Uani 1 1 d DU . .
H46A H 0.7138 0.2701 0.4295 0.039 Uiso 1 1 calc R . .
C47 C 0.6539(9) 0.2945(7) 0.5008(17) 0.039(4) Uani 1 1 d U . .
C48 C 0.5872(9) 0.2992(7) 0.4874(16) 0.032(4) Uani 1 1 d 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
Sm1 O1 2.318(14) . ?
Sm1 O4 2.358(13) . ?
Sm1 O3 2.456(11) . ?
Sm1 O2 2.476(15) . ?
Sm1 N4 2.619(15) . ?
Sm1 O6 2.694(16) . ?
Sm1 O5 2.696(14) . ?
Sm1 N1 2.776(17) . ?
Cl1 C2 1.734(17) . ?
Cl2 C4 1.801(17) . ?
Cl3 C23 1.74(2) . ?
Cl4 C21 1.74(3) . ?
Cl5 C26 1.72(2) . ?
Cl6 C28 1.77(3) . ?
Cl7 C47 1.75(2) . ?
Cl8 C45 1.71(2) . ?
N1 C7 1.20(3) . ?
N1 C8 1.38(3) . ?
N2 C18 1.38(3) . ?
N2 C17 1.47(3) . ?
N2 H2A 0.8600 . ?
N3 C31 1.22(3) . ?
N3 C32 1.41(3) . ?
N3 H3A 0.8600 . ?
N4 C42 1.35(2) . ?
N4 C41 1.510(18) . ?
N5 O6 1.19(3) . ?
N5 O5 1.31(3) . ?
N5 O7 1.336(16) . ?
O1 C1 1.33(3) . ?
O2 C20 1.32(3) . ?
O3 C25 1.25(2) . ?
O4 C48 1.30(2) . ?
C1 C2 1.41(3) . ?
C1 C6 1.46(3) . ?
C2 C3 1.35(3) . ?
C3 C4 1.32(2) . ?
C3 H3B 0.9300 . ?
C4 C5 1.39(3) . ?
C5 C6 1.34(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.45(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.52(2) . ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
C9 C10 1.58(3) . ?
C9 H9B 0.9700 . ?
C9 H9A 0.9700 . ?
C10 C11 1.49(2) . ?
C10 H10B 0.9700 . ?
C10 H10A 0.9700 . ?
C11 C12 1.49(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.50(3) . ?
C12 H12B 0.9700 . ?
C12 H12A 0.9700 . ?
C13 C14 1.53(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.47(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.49(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.57(3) 4_554 ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C16 1.57(3) 4_455 ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 C19 1.35(3) . ?
C18 H18A 0.9300 . ?
C19 C24 1.41(3) . ?
C19 C20 1.51(3) . ?
C20 C21 1.29(4) . ?
C21 C22 1.40(3) . ?
C22 C23 1.36(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.36(4) . ?
C24 H24A 0.9300 . ?
C25 C30 1.38(4) . ?
C25 C26 1.50(3) . ?
C26 C27 1.35(3) . ?
C27 C28 1.42(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.31(5) . ?
C29 C30 1.45(2) . ?
C29 H29A 0.9300 . ?
C30 C31 1.46(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.47(3) . ?
C32 H32B 0.9700 . ?
C32 H32A 0.9700 . ?
C33 C34 1.51(2) . ?
C33 H33B 0.9700 . ?
C33 H33A 0.9700 . ?
C34 C35 1.51(2) . ?
C34 H34B 0.9700 . ?
C34 H34A 0.9700 . ?
C35 C36 1.50(3) . ?
C35 H35B 0.9700 . ?
C35 H35A 0.9700 . ?
C36 C37 1.52(2) . ?
C36 H36B 0.9700 . ?
C36 H36A 0.9700 . ?
C37 C38 1.49(2) 4_554 ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 C37 1.49(2) 4_455 ?
C38 C39 1.57(2) . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 C40 1.49(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.50(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.47(3) . ?
C42 H42A 0.9300 . ?
C43 C48 1.39(3) . ?
C43 C44 1.48(3) . ?
C44 C45 1.34(3) . ?
C44 H44A 0.9300 . ?
C45 C46 1.44(2) . ?
C46 C47 1.41(3) . ?
C46 H46A 0.9300 . ?
C47 C48 1.38(3) . ?

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 Sm1 O4 150.6(2) . . ?
O1 Sm1 O3 108.4(4) . . ?
O4 Sm1 O3 85.2(4) . . ?
O1 Sm1 O2 80.5(5) . . ?
O4 Sm1 O2 107.9(5) . . ?
O3 Sm1 O2 136.6(2) . . ?
O1 Sm1 N4 91.2(5) . . ?
O4 Sm1 N4 68.2(5) . . ?
O3 Sm1 N4 70.8(4) . . ?
O2 Sm1 N4 152.6(5) . . ?
O1 Sm1 O6 80.5(6) . . ?
O4 Sm1 O6 128.9(6) . . ?
O3 Sm1 O6 70.0(4) . . ?
O2 Sm1 O6 69.9(5) . . ?
N4 Sm1 O6 134.8(5) . . ?
O1 Sm1 O5 126.3(5) . . ?
O4 Sm1 O5 82.9(5) . . ?
O3 Sm1 O5 66.8(4) . . ?
O2 Sm1 O5 73.9(5) . . ?
N4 Sm1 O5 130.0(4) . . ?
O6 Sm1 O5 46.7(3) . . ?
O1 Sm1 N1 69.2(4) . . ?
O4 Sm1 N1 86.9(5) . . ?
O3 Sm1 N1 153.1(4) . . ?
O2 Sm1 N1 70.2(5) . . ?
N4 Sm1 N1 82.4(2) . . ?
O6 Sm1 N1 132.8(5) . . ?
O5 Sm1 N1 137.4(4) . . ?
C7 N1 C8 124.8(19) . . ?
C7 N1 Sm1 122.3(14) . . ?
C8 N1 Sm1 110.7(12) . . ?
C18 N2 C17 126(2) . . ?
C18 N2 H2A 116.8 . . ?
C17 N2 H2A 116.8 . . ?
C31 N3 C32 122(2) . . ?
C31 N3 H3A 119.2 . . ?
C32 N3 H3A 119.2 . . ?
C42 N4 C41 109.3(15) . . ?
C42 N4 Sm1 134.3(11) . . ?
C41 N4 Sm1 114.9(11) . . ?
O6 N5 O5 117.2(9) . . ?
O6 N5 O7 138(2) . . ?
O5 N5 O7 102.3(18) . . ?
C1 O1 Sm1 148.5(12) . . ?
C20 O2 Sm1 137.3(16) . . ?
C25 O3 Sm1 145.7(11) . . ?
C48 O4 Sm1 143.7(11) . . ?
N5 O5 Sm1 96.3(9) . . ?
N5 O6 Sm1 99.8(12) . . ?
O1 C1 C2 125.0(18) . . ?
O1 C1 C6 118.6(18) . . ?
C2 C1 C6 116.2(19) . . ?
C3 C2 C1 123.0(17) . . ?
C3 C2 Cl1 119.8(14) . . ?
C1 C2 Cl1 117.0(15) . . ?
C4 C3 C2 119.9(18) . . ?
C4 C3 H3B 120.1 . . ?
C2 C3 H3B 120.1 . . ?
C3 C4 C5 120.1(18) . . ?
C3 C4 Cl2 121.4(15) . . ?
C5 C4 Cl2 118.4(15) . . ?
C6 C5 C4 123.8(19) . . ?
C6 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
C5 C6 C7 122.1(18) . . ?
C5 C6 C1 116.5(18) . . ?
C7 C6 C1 121(2) . . ?
N1 C7 C6 136(2) . . ?
N1 C7 H7A 112.1 . . ?
C6 C7 H7A 112.1 . . ?
N1 C8 C9 110.5(17) . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
H8B C8 H8A 108.1 . . ?
C8 C9 C10 114.5(19) . . ?
C8 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
H9B C9 H9A 107.6 . . ?
C11 C10 C9 118.8(18) . . ?
C11 C10 H10B 107.6 . . ?
C9 C10 H10B 107.6 . . ?
C11 C10 H10A 107.6 . . ?
C9 C10 H10A 107.6 . . ?
H10B C10 H10A 107.0 . . ?
C10 C11 C12 110.7(19) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 116(2) . . ?
C11 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C11 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
H12B C12 H12A 107.4 . . ?
C12 C13 C14 111(2) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 108.1(18) . . ?
C15 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C14 C15 C16 112(2) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 115(2) . 4_554 ?
C15 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 4_554 . ?
C15 C16 H16C 108.5 . . ?
C17 C16 H16C 108.5 4_554 . ?
H16B C16 H16C 107.5 . . ?
N2 C17 C16 111.8(19) . 4_455 ?
N2 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 4_455 . ?
N2 C17 H17C 109.2 . . ?
C16 C17 H17C 109.2 4_455 . ?
H17B C17 H17C 107.9 . . ?
N2 C18 C19 128(2) . . ?
N2 C18 H18A 116.1 . . ?
C19 C18 H18A 116.1 . . ?
C24 C19 C18 121(2) . . ?
C24 C19 C20 118(2) . . ?
C18 C19 C20 121.3(19) . . ?
C21 C20 O2 126(2) . . ?
C21 C20 C19 116(2) . . ?
O2 C20 C19 116(2) . . ?
C20 C21 C22 125(2) . . ?
C20 C21 Cl4 118(2) . . ?
C22 C21 Cl4 114(2) . . ?
C23 C22 C21 118(2) . . ?
C23 C22 H22A 121.2 . . ?
C21 C22 H22A 121.2 . . ?
C22 C23 C24 120.9(19) . . ?
C22 C23 Cl3 123.7(18) . . ?
C24 C23 Cl3 115(2) . . ?
C19 C24 C23 120(2) . . ?
C19 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
O3 C25 C30 121.9(19) . . ?
O3 C25 C26 122.7(18) . . ?
C30 C25 C26 115.3(18) . . ?
C27 C26 C25 119(2) . . ?
C27 C26 Cl5 124.5(19) . . ?
C25 C26 Cl5 114.8(16) . . ?
C26 C27 C28 120(3) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C29 C28 C27 123(3) . . ?
C29 C28 Cl6 124(2) . . ?
C27 C28 Cl6 112(3) . . ?
C28 C29 C30 117(3) . . ?
C28 C29 H29A 121.3 . . ?
C30 C29 H29A 121.3 . . ?
C25 C30 C31 124.6(19) . . ?
C25 C30 C29 123(3) . . ?
C31 C30 C29 112(2) . . ?
N3 C31 C30 124(2) . . ?
N3 C31 H31A 118.1 . . ?
C30 C31 H31A 118.1 . . ?
N3 C32 C33 114.5(19) . . ?
N3 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
N3 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
H32B C32 H32A 107.6 . . ?
C32 C33 C34 110.7(18) . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
H33B C33 H33A 108.1 . . ?
C35 C34 C33 115(2) . . ?
C35 C34 H34B 108.4 . . ?
C33 C34 H34B 108.4 . . ?
C35 C34 H34A 108.4 . . ?
C33 C34 H34A 108.4 . . ?
H34B C34 H34A 107.5 . . ?
C36 C35 C34 123(2) . . ?
C36 C35 H35B 106.6 . . ?
C34 C35 H35B 106.6 . . ?
C36 C35 H35A 106.6 . . ?
C34 C35 H35A 106.6 . . ?
H35B C35 H35A 106.6 . . ?
C35 C36 C37 116.6(19) . . ?
C35 C36 H36B 108.1 . . ?
C37 C36 H36B 108.1 . . ?
C35 C36 H36A 108.1 . . ?
C37 C36 H36A 108.1 . . ?
H36B C36 H36A 107.3 . . ?
C38 C37 C36 114.5(17) 4_554 . ?
C38 C37 H37B 108.6 4_554 . ?
C36 C37 H37B 108.6 . . ?
C38 C37 H37C 108.6 4_554 . ?
C36 C37 H37C 108.6 . . ?
H37B C37 H37C 107.6 . . ?
C37 C38 C39 115.1(18) 4_455 . ?
C37 C38 H38B 108.5 4_455 . ?
C39 C38 H38B 108.5 . . ?
C37 C38 H38C 108.5 4_455 . ?
C39 C38 H38C 108.5 . . ?
H38B C38 H38C 107.5 . . ?
C40 C39 C38 113.7(17) . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C39 107.8(15) . . ?
C41 C40 H40A 110.2 . . ?
C39 C40 H40A 110.2 . . ?
C41 C40 H40B 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C40 C41 N4 113.6(14) . . ?
C40 C41 H41A 108.8 . . ?
N4 C41 H41A 108.8 . . ?
C40 C41 H41B 108.8 . . ?
N4 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
N4 C42 C43 121.2(16) . . ?
N4 C42 H42A 119.4 . . ?
C43 C42 H42A 119.4 . . ?
C48 C43 C42 124.2(18) . . ?
C48 C43 C44 122.8(18) . . ?
C42 C43 C44 111.7(18) . . ?
C45 C44 C43 117.9(19) . . ?
C45 C44 H44A 121.0 . . ?
C43 C44 H44A 121.0 . . ?
C44 C45 C46 122.0(19) . . ?
C44 C45 Cl8 121.0(16) . . ?
C46 C45 Cl8 116.3(15) . . ?
C47 C46 C45 116.7(16) . . ?
C47 C46 H46A 121.7 . . ?
C45 C46 H46A 121.7 . . ?
C48 C47 C46 124.7(17) . . ?
C48 C47 Cl7 119.2(16) . . ?
C46 C47 Cl7 114.8(14) . . ?
O4 C48 C47 119.2(17) . . ?
O4 C48 C43 125.2(16) . . ?
C47 C48 C43 115.4(18) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.078
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
