# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LuPc2
_database_code_depnum_ccdc_archive 'CCDC 1474406'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H104 Cl8 Lu N16 O8'
_chemical_formula_weight         2164.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -6.6179 4.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

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'
'-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                   36.9471(4)
_cell_length_b                   18.5389(2)
_cell_length_c                   14.4165(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5320(10)
_cell_angle_gamma                90.00
_cell_volume                     9789.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9225
_cell_measurement_theta_min      3.0895
_cell_measurement_theta_max      68.7917

_exptl_crystal_description       flake
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4444
_exptl_absorpt_coefficient_mu    4.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.20543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18042
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.97
_diffrn_reflns_theta_max         68.00
_reflns_number_total             8827
_reflns_number_gt                8095
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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. 
;

_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)+(0.0545P)²+5.9112P] 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_number_reflns         8827
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.5000 0.301267(9) 0.2500 0.02018(7) Uani 1 2 d S . .
Cl1 Cl 0.276111(18) 0.38333(5) 0.19583(6) 0.04723(18) Uani 1 1 d . . .
Cl3 Cl 0.32557(2) 0.06565(5) -0.03371(6) 0.04898(19) Uani 1 1 d . . .
Cl4 Cl 0.293022(19) 0.22281(5) -0.04399(7) 0.0553(2) Uani 1 1 d . . .
N1 N 0.47420(6) 0.20146(11) 0.32280(14) 0.0231(4) Uani 1 1 d . . .
C9 C 0.41338(7) 0.29774(13) 0.28580(17) 0.0242(5) Uani 1 1 d . . .
N6 N 0.45710(5) 0.26377(11) 0.12217(14) 0.0229(4) Uani 1 1 d . . .
C17 C 0.44915(7) 0.19280(13) 0.10337(17) 0.0228(5) Uani 1 1 d . . .
N7 N 0.42350(6) 0.37460(12) 0.08487(14) 0.0265(4) Uani 1 1 d . . .
N3 N 0.44487(5) 0.33759(12) 0.30207(14) 0.0251(4) Uani 1 1 d . . .
C24 C 0.42698(7) 0.30358(14) 0.09024(17) 0.0245(5) Uani 1 1 d . . .
N8 N 0.48637(6) 0.40011(12) 0.14510(15) 0.0265(4) Uani 1 1 d . . .
N5 N 0.47098(6) 0.13553(11) 0.11642(14) 0.0244(4) Uani 1 1 d . . .
C8 C 0.43830(7) 0.18216(14) 0.30324(17) 0.0238(5) Uani 1 1 d . . .
N2 N 0.40952(5) 0.22670(12) 0.28315(14) 0.0248(4) Uani 1 1 d . . .
C25 C 0.45181(7) 0.41877(15) 0.10634(17) 0.0267(5) Uani 1 1 d . . .
C1 C 0.49357(7) 0.14046(14) 0.35039(16) 0.0234(5) Uani 1 1 d . . .
N4 N 0.45637(6) 0.46516(12) 0.33094(16) 0.0291(5) Uani 1 1 d . . .
C16 C 0.43516(7) 0.40825(14) 0.30857(18) 0.0269(5) Uani 1 1 d . . .
C19 C 0.38979(7) 0.12600(16) 0.03470(18) 0.0315(6) Uani 1 1 d . . .
H19 H 0.3996 0.0786 0.0383 0.038 Uiso 1 1 calc R . .
C11 C 0.34458(7) 0.33467(16) 0.24574(18) 0.0303(5) Uani 1 1 d . . .
H11 H 0.3350 0.2874 0.2349 0.036 Uiso 1 1 calc R . .
C6 C 0.40495(7) 0.05622(15) 0.29520(18) 0.0283(5) Uani 1 1 d . . .
C18 C 0.41100(7) 0.18533(15) 0.06236(17) 0.0275(5) Uani 1 1 d . . .
C21 C 0.33873(7) 0.20866(17) -0.0041(2) 0.0359(6) Uani 1 1 d . . .
C22 C 0.36048(7) 0.26826(16) 0.02227(18) 0.0307(6) Uani 1 1 d . . .
H22 H 0.3509 0.3158 0.0178 0.037 Uiso 1 1 calc R . .
C2 C 0.46968(7) 0.07759(14) 0.34208(17) 0.0261(5) Uani 1 1 d . . .
C7 C 0.43457(7) 0.10363(14) 0.31138(17) 0.0259(5) Uani 1 1 d . . .
C23 C 0.39688(7) 0.25522(15) 0.05551(16) 0.0264(5) Uani 1 1 d . . .
C15 C 0.39537(7) 0.41546(15) 0.28803(18) 0.0278(5) Uani 1 1 d . . .
C20 C 0.35332(8) 0.13891(17) 0.00123(19) 0.0353(6) Uani 1 1 d . . .
C13 C 0.33608(7) 0.46453(16) 0.25436(19) 0.0324(6) Uani 1 1 d . . .
C10 C 0.38158(7) 0.34632(15) 0.27231(17) 0.0265(5) Uani 1 1 d . . .
C12 C 0.32209(7) 0.39509(17) 0.23556(19) 0.0330(6) Uani 1 1 d . . .
C14 C 0.37312(7) 0.47584(16) 0.2810(2) 0.0327(6) Uani 1 1 d . . .
H14 H 0.3828 0.5228 0.2937 0.039 Uiso 1 1 calc R . .
Cl2 Cl 0.307170(19) 0.53877(4) 0.24487(5) 0.04415(17) Uani 1 1 d . . .
O1 O 0.37174(5) 0.08457(11) 0.26464(14) 0.0355(4) Uani 1 1 d . . .
O2 O 0.51174(5) -0.01401(11) 0.38803(15) 0.0379(5) Uani 1 1 d . . .
C3 C 0.47666(7) 0.00426(15) 0.35871(18) 0.0294(5) Uani 1 1 d . . .
C32 C 0.50779(7) 0.46013(14) 0.14433(18) 0.0278(5) Uani 1 1 d . . .
C31 C 0.48563(7) 0.52171(15) 0.1086(2) 0.0309(6) Uani 1 1 d . . .
C26 C 0.45013(7) 0.49635(15) 0.08633(18) 0.0302(5) Uani 1 1 d . . .
C5 C 0.41211(8) -0.01734(15) 0.31185(19) 0.0332(6) Uani 1 1 d . . .
H5 H 0.3926 -0.0509 0.3014 0.040 Uiso 1 1 calc R . .
C4 C 0.44703(8) -0.04247(16) 0.3433(2) 0.0348(6) Uani 1 1 d . . .
H4 H 0.4507 -0.0926 0.3544 0.042 Uiso 1 1 calc R . .
O4 O 0.38765(5) 0.51520(11) 0.03332(15) 0.0372(4) Uani 1 1 d . . .
O3 O 0.53011(6) 0.61283(12) 0.1175(2) 0.0576(7) Uani 1 1 d . . .
C27 C 0.42170(8) 0.54274(16) 0.0531(2) 0.0337(6) Uani 1 1 d . . .
C29 C 0.46623(9) 0.64018(17) 0.0632(3) 0.0454(7) Uani 1 1 d . . .
H29 H 0.4714 0.6896 0.0535 0.054 Uiso 1 1 calc R . .
C28 C 0.43062(8) 0.61590(17) 0.0431(2) 0.0403(7) Uani 1 1 d . . .
H28 H 0.4118 0.6493 0.0221 0.048 Uiso 1 1 calc R . .
C30 C 0.49467(8) 0.59447(16) 0.0971(2) 0.0389(6) Uani 1 1 d . . .
C33 C 0.52175(8) -0.08797(15) 0.4037(2) 0.0337(6) Uani 1 1 d . . .
H33A H 0.5160 -0.1164 0.3455 0.040 Uiso 1 1 calc R . .
H33B H 0.5087 -0.1092 0.4528 0.040 Uiso 1 1 calc R . .
C34 C 0.56257(8) -0.08689(16) 0.4348(2) 0.0344(6) Uani 1 1 d . . .
H34A H 0.5675 -0.0563 0.4913 0.041 Uiso 1 1 calc R . .
H34B H 0.5748 -0.0643 0.3849 0.041 Uiso 1 1 calc R . .
C44 C 0.32291(8) 0.52318(17) 0.0010(2) 0.0361(6) Uani 1 1 d . . .
H44A H 0.3200 0.4958 0.0585 0.043 Uiso 1 1 calc R . .
H44B H 0.3238 0.4882 -0.0506 0.043 Uiso 1 1 calc R . .
C43 C 0.35811(8) 0.56554(16) 0.0157(2) 0.0362(6) Uani 1 1 d . . .
H43A H 0.3608 0.5946 -0.0406 0.043 Uiso 1 1 calc R . .
H43B H 0.3581 0.5987 0.0696 0.043 Uiso 1 1 calc R . .
C38 C 0.34177(8) 0.03638(18) 0.2397(2) 0.0431(7) Uani 1 1 d . . .
H38A H 0.3380 0.0055 0.2937 0.052 Uiso 1 1 calc R . .
H38B H 0.3466 0.0049 0.1872 0.052 Uiso 1 1 calc R . .
C45 C 0.29047(8) 0.57366(18) -0.0228(2) 0.0413(7) Uani 1 1 d . . .
H45A H 0.2920 0.6127 0.0244 0.050 Uiso 1 1 calc R . .
H45B H 0.2921 0.5962 -0.0844 0.050 Uiso 1 1 calc R . .
C49 C 0.58103(9) 0.68231(19) 0.1730(2) 0.0456(7) Uani 1 1 d . . .
H49A H 0.5838 0.6529 0.2308 0.055 Uiso 1 1 calc R . .
H49B H 0.5945 0.6578 0.1269 0.055 Uiso 1 1 calc R . .
C48 C 0.54044(9) 0.68615(17) 0.1337(3) 0.0463(8) Uani 1 1 d . . .
H48A H 0.5261 0.7087 0.1793 0.056 Uiso 1 1 calc R . .
H48B H 0.5368 0.7142 0.0747 0.056 Uiso 1 1 calc R . .
C40 C 0.29709(10) 0.1288(2) 0.2875(3) 0.0558(9) Uani 1 1 d . . .
H40A H 0.3181 0.1588 0.3145 0.067 Uiso 1 1 calc R . .
H40B H 0.2902 0.0973 0.3378 0.067 Uiso 1 1 calc R . .
C39 C 0.30848(9) 0.0829(2) 0.2112(3) 0.0509(8) Uani 1 1 d . . .
H39A H 0.3135 0.1146 0.1592 0.061 Uiso 1 1 calc R . .
H39B H 0.2878 0.0511 0.1872 0.061 Uiso 1 1 calc R . .
C35 C 0.57941(8) -0.16135(16) 0.45672(19) 0.0333(6) Uani 1 1 d . . .
H35A H 0.5763 -0.1914 0.3995 0.040 Uiso 1 1 calc R . .
H35B H 0.5668 -0.1855 0.5046 0.040 Uiso 1 1 calc R . .
C36 C 0.62028(8) -0.15398(17) 0.4929(2) 0.0401(7) Uani 1 1 d . . .
H36A H 0.6322 -0.1253 0.4475 0.048 Uiso 1 1 calc R . .
H36B H 0.6230 -0.1272 0.5529 0.048 Uiso 1 1 calc R . .
C47 C 0.22248(9) 0.5858(2) -0.0639(3) 0.0557(9) Uani 1 1 d . . .
H47A H 0.2232 0.6297 -0.0259 0.084 Uiso 1 1 calc R . .
H47B H 0.1993 0.5607 -0.0615 0.084 Uiso 1 1 calc R . .
H47C H 0.2247 0.5986 -0.1289 0.084 Uiso 1 1 calc R . .
C46 C 0.25387(9) 0.5366(2) -0.0261(3) 0.0522(8) Uani 1 1 d . . .
H46A H 0.2505 0.5208 0.0378 0.063 Uiso 1 1 calc R . .
H46B H 0.2536 0.4932 -0.0661 0.063 Uiso 1 1 calc R . .
C50 C 0.59787(10) 0.7565(2) 0.1951(2) 0.0481(8) Uani 1 1 d . . .
H50A H 0.5845 0.7815 0.2408 0.058 Uiso 1 1 calc R . .
H50B H 0.5957 0.7859 0.1373 0.058 Uiso 1 1 calc R . .
C51 C 0.63838(11) 0.7490(2) 0.2356(3) 0.0592(10) Uani 1 1 d . . .
H51A H 0.6404 0.7199 0.2936 0.071 Uiso 1 1 calc R . .
H51B H 0.6516 0.7234 0.1901 0.071 Uiso 1 1 calc R . .
C41 C 0.26512(10) 0.1779(2) 0.2534(4) 0.0688(12) Uani 1 1 d . . .
H41A H 0.2723 0.2105 0.2046 0.083 Uiso 1 1 calc R . .
H41B H 0.2444 0.1481 0.2245 0.083 Uiso 1 1 calc R . .
C42 C 0.25275(17) 0.2225(3) 0.3307(5) 0.111(2) Uani 1 1 d . . .
H42A H 0.2430 0.1907 0.3757 0.167 Uiso 1 1 calc R . .
H42B H 0.2337 0.2562 0.3042 0.167 Uiso 1 1 calc R . .
H42C H 0.2735 0.2497 0.3625 0.167 Uiso 1 1 calc R . .
C37 C 0.63989(9) -0.22674(18) 0.5080(2) 0.0426(7) Uani 1 1 d . . .
H37A H 0.6305 -0.2528 0.5590 0.064 Uiso 1 1 calc R . .
H37B H 0.6662 -0.2186 0.5243 0.064 Uiso 1 1 calc R . .
H37C H 0.6355 -0.2553 0.4505 0.064 Uiso 1 1 calc R . .
C52 C 0.65558(13) 0.8215(2) 0.2568(3) 0.0687(11) Uani 1 1 d . . .
H52A H 0.6574 0.8471 0.1981 0.103 Uiso 1 1 calc R . .
H52B H 0.6800 0.8151 0.2912 0.103 Uiso 1 1 calc R . .
H52C H 0.6405 0.8495 0.2948 0.103 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 N3 2.359(2) . ?
Lu1 N3 2.359(2) 2_655 ?
Lu1 N6 2.372(2) . ?
Lu1 N6 2.372(2) 2_655 ?
Lu1 N1 2.387(2) . ?
Lu1 N1 2.387(2) 2_655 ?
Lu1 N8 2.387(2) 2_655 ?
Lu1 N8 2.387(2) . ?
Cl1 C12 1.734(3) . ?
Cl3 C20 1.736(3) . ?
Cl4 C21 1.731(3) . ?
N1 C8 1.367(3) . ?
N1 C1 1.369(3) . ?
C9 N2 1.325(3) . ?
C9 N3 1.372(3) . ?
C9 C10 1.473(3) . ?
N6 C24 1.364(3) . ?
N6 C17 1.368(3) . ?
C17 N5 1.332(3) . ?
C17 C18 1.462(3) . ?
N7 C24 1.324(3) . ?
N7 C25 1.332(3) . ?
N3 C16 1.365(3) . ?
C24 C23 1.465(3) . ?
N8 C32 1.366(3) . ?
N8 C25 1.370(3) . ?
N5 C1 1.338(3) 2_655 ?
C8 N2 1.347(3) . ?
C8 C7 1.468(4) . ?
C25 C26 1.467(4) . ?
C1 N5 1.338(3) 2_655 ?
C1 C2 1.457(3) . ?
N4 C16 1.328(3) . ?
N4 C32 1.329(3) 2_655 ?
C16 C15 1.467(3) . ?
C19 C18 1.379(4) . ?
C19 C20 1.391(4) . ?
C11 C10 1.388(4) . ?
C11 C12 1.391(4) . ?
C6 O1 1.354(3) . ?
C6 C7 1.399(4) . ?
C6 C5 1.404(4) . ?
C18 C23 1.395(4) . ?
C21 C22 1.390(4) . ?
C21 C20 1.399(4) . ?
C22 C23 1.388(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.400(4) . ?
C15 C14 1.385(4) . ?
C15 C10 1.387(4) . ?
C13 C14 1.388(4) . ?
C13 C12 1.400(4) . ?
C13 Cl2 1.737(3) . ?
O1 C38 1.432(3) . ?
O2 C3 1.352(3) . ?
O2 C33 1.430(3) . ?
C3 C4 1.391(4) . ?
C32 N4 1.329(3) 2_655 ?
C32 C31 1.459(4) . ?
C31 C26 1.391(4) . ?
C31 C30 1.405(4) . ?
C26 C27 1.393(4) . ?
C5 C4 1.391(4) . ?
O4 C27 1.353(3) . ?
O4 C43 1.433(3) . ?
O3 C30 1.347(4) . ?
O3 C48 1.423(4) . ?
C27 C28 1.408(4) . ?
C29 C28 1.385(4) . ?
C29 C30 1.388(4) . ?
C33 C34 1.516(4) . ?
C34 C35 1.530(4) . ?
C44 C43 1.510(4) . ?
C44 C45 1.524(4) . ?
C38 C39 1.514(4) . ?
C45 C46 1.512(4) . ?
C49 C50 1.527(5) . ?
C49 C48 1.534(5) . ?
C40 C39 1.495(5) . ?
C40 C41 1.521(5) . ?
C35 C36 1.538(4) . ?
C36 C37 1.533(4) . ?
C47 C46 1.519(5) . ?
C50 C51 1.540(5) . ?
C51 C52 1.500(6) . ?
C41 C42 1.506(8) . ?

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
N3 Lu1 N3 146.83(10) . 2_655 ?
N3 Lu1 N6 79.28(7) . . ?
N3 Lu1 N6 110.69(7) 2_655 . ?
N3 Lu1 N6 110.69(7) . 2_655 ?
N3 Lu1 N6 79.28(7) 2_655 2_655 ?
N6 Lu1 N6 145.92(10) . 2_655 ?
N3 Lu1 N1 70.74(7) . . ?
N3 Lu1 N1 140.57(7) 2_655 . ?
N6 Lu1 N1 81.36(7) . . ?
N6 Lu1 N1 72.29(7) 2_655 . ?
N3 Lu1 N1 140.58(7) . 2_655 ?
N3 Lu1 N1 70.74(7) 2_655 2_655 ?
N6 Lu1 N1 72.29(7) . 2_655 ?
N6 Lu1 N1 81.36(7) 2_655 2_655 ?
N1 Lu1 N1 78.34(10) . 2_655 ?
N3 Lu1 N8 72.45(7) . 2_655 ?
N3 Lu1 N8 82.14(7) 2_655 2_655 ?
N6 Lu1 N8 141.36(7) . 2_655 ?
N6 Lu1 N8 70.66(7) 2_655 2_655 ?
N1 Lu1 N8 112.32(7) . 2_655 ?
N1 Lu1 N8 144.14(7) 2_655 2_655 ?
N3 Lu1 N8 82.14(7) . . ?
N3 Lu1 N8 72.45(7) 2_655 . ?
N6 Lu1 N8 70.66(7) . . ?
N6 Lu1 N8 141.36(7) 2_655 . ?
N1 Lu1 N8 144.14(7) . . ?
N1 Lu1 N8 112.32(7) 2_655 . ?
N8 Lu1 N8 79.72(10) 2_655 . ?
C8 N1 C1 107.4(2) . . ?
C8 N1 Lu1 123.02(16) . . ?
C1 N1 Lu1 122.98(16) . . ?
N2 C9 N3 128.7(2) . . ?
N2 C9 C10 121.5(2) . . ?
N3 C9 C10 109.7(2) . . ?
C24 N6 C17 108.0(2) . . ?
C24 N6 Lu1 122.42(16) . . ?
C17 N6 Lu1 122.70(16) . . ?
N5 C17 N6 129.0(2) . . ?
N5 C17 C18 121.0(2) . . ?
N6 C17 C18 110.0(2) . . ?
C24 N7 C25 122.0(2) . . ?
C16 N3 C9 107.7(2) . . ?
C16 N3 Lu1 122.79(16) . . ?
C9 N3 Lu1 122.68(16) . . ?
N7 C24 N6 128.8(2) . . ?
N7 C24 C23 121.7(2) . . ?
N6 C24 C23 109.5(2) . . ?
C32 N8 C25 107.5(2) . . ?
C32 N8 Lu1 123.78(17) . . ?
C25 N8 Lu1 124.07(16) . . ?
C17 N5 C1 122.9(2) . 2_655 ?
N2 C8 N1 126.9(2) . . ?
N2 C8 C7 123.0(2) . . ?
N1 C8 C7 110.0(2) . . ?
C9 N2 C8 121.6(2) . . ?
N7 C25 N8 127.0(2) . . ?
N7 C25 C26 123.0(2) . . ?
N8 C25 C26 109.9(2) . . ?
N5 C1 N1 127.6(2) 2_655 . ?
N5 C1 C2 121.9(2) 2_655 . ?
N1 C1 C2 110.4(2) . . ?
C16 N4 C32 123.0(2) . 2_655 ?
N4 C16 N3 128.8(2) . . ?
N4 C16 C15 121.3(2) . . ?
N3 C16 C15 109.8(2) . . ?
C18 C19 C20 116.8(3) . . ?
C10 C11 C12 117.2(3) . . ?
O1 C6 C7 117.8(2) . . ?
O1 C6 C5 125.1(2) . . ?
C7 C6 C5 117.1(2) . . ?
C19 C18 C23 121.8(2) . . ?
C19 C18 C17 132.4(3) . . ?
C23 C18 C17 105.8(2) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 Cl4 118.3(2) . . ?
C20 C21 Cl4 120.7(2) . . ?
C23 C22 C21 117.1(3) . . ?
C3 C2 C7 122.1(2) . . ?
C3 C2 C1 131.9(2) . . ?
C7 C2 C1 106.0(2) . . ?
C6 C7 C2 120.5(2) . . ?
C6 C7 C8 133.6(2) . . ?
C2 C7 C8 105.9(2) . . ?
C22 C23 C18 121.5(3) . . ?
C22 C23 C24 132.0(3) . . ?
C18 C23 C24 106.5(2) . . ?
C14 C15 C10 122.2(2) . . ?
C14 C15 C16 131.2(3) . . ?
C10 C15 C16 106.6(2) . . ?
C19 C20 C21 121.8(3) . . ?
C19 C20 Cl3 118.3(2) . . ?
C21 C20 Cl3 119.9(2) . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 Cl2 118.4(2) . . ?
C12 C13 Cl2 120.4(2) . . ?
C15 C10 C11 121.1(2) . . ?
C15 C10 C9 105.9(2) . . ?
C11 C10 C9 133.0(3) . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 Cl1 118.7(2) . . ?
C13 C12 Cl1 120.0(2) . . ?
C15 C14 C13 116.9(3) . . ?
C6 O1 C38 118.5(2) . . ?
C3 O2 C33 120.4(2) . . ?
O2 C3 C4 126.6(3) . . ?
O2 C3 C2 116.4(2) . . ?
C4 C3 C2 117.0(2) . . ?
N4 C32 N8 127.8(2) 2_655 . ?
N4 C32 C31 122.2(2) 2_655 . ?
N8 C32 C31 110.0(2) . . ?
C26 C31 C30 121.9(3) . . ?
C26 C31 C32 106.6(2) . . ?
C30 C31 C32 131.5(3) . . ?
C31 C26 C27 121.1(3) . . ?
C31 C26 C25 105.8(2) . . ?
C27 C26 C25 133.1(3) . . ?
C4 C5 C6 121.8(3) . . ?
C5 C4 C3 121.4(3) . . ?
C27 O4 C43 117.2(2) . . ?
C30 O3 C48 120.6(3) . . ?
O4 C27 C26 118.6(3) . . ?
O4 C27 C28 124.5(3) . . ?
C26 C27 C28 117.0(3) . . ?
C28 C29 C30 122.0(3) . . ?
C29 C28 C27 121.4(3) . . ?
O3 C30 C29 126.3(3) . . ?
O3 C30 C31 117.1(3) . . ?
C29 C30 C31 116.6(3) . . ?
O2 C33 C34 105.1(2) . . ?
C33 C34 C35 114.3(2) . . ?
C43 C44 C45 110.5(3) . . ?
O4 C43 C44 107.9(2) . . ?
O1 C38 C39 106.7(3) . . ?
C46 C45 C44 113.7(3) . . ?
C50 C49 C48 112.8(3) . . ?
O3 C48 C49 104.2(3) . . ?
C39 C40 C41 112.6(4) . . ?
C40 C39 C38 114.9(3) . . ?
C34 C35 C36 110.2(2) . . ?
C37 C36 C35 113.3(3) . . ?
C45 C46 C47 112.1(3) . . ?
C49 C50 C51 110.3(3) . . ?
C52 C51 C50 111.2(4) . . ?
C42 C41 C40 112.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        68.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.815
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_MgPc
_database_code_depnum_ccdc_archive 'CCDC 1474407'
_audit_update_record             
;
2016-04-15 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H60 Cl4 Mg N8 O6'
_chemical_formula_weight         1083.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   11.3936(12)
_cell_length_b                   15.0984(10)
_cell_length_c                   16.4187(15)
_cell_angle_alpha                83.898(7)
_cell_angle_beta                 89.844(8)
_cell_angle_gamma                69.577(8)
_cell_volume                     2630.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4872
_cell_measurement_theta_min      3.1406
_cell_measurement_theta_max      63.8267

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6206
_exptl_absorpt_correction_T_max  0.8578
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         13218
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13042
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         62.50
_reflns_number_total             8233
_reflns_number_gt                7107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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. 
;

_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)+(0.0741P)²+0.6855P] 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_number_reflns         8233
_refine_ls_number_parameters     665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.26160(6) 0.64974(5) 0.45556(4) 0.02397(17) Uani 1 1 d . . .
C1 C 0.5640(2) 0.21612(15) 0.35348(14) 0.0289(5) Uani 1 1 d . . .
H1 H 0.6108 0.1697 0.3197 0.035 Uiso 1 1 calc R . .
C2 C 0.47721(19) 0.37691(15) 0.38292(13) 0.0249(4) Uani 1 1 d . . .
C3 C 0.24145(19) 0.85721(14) 0.44644(13) 0.0251(4) Uani 1 1 d . . .
C4 C 0.43839(19) 0.47978(15) 0.37792(13) 0.0248(4) Uani 1 1 d . . .
C5 C 0.36268(19) 0.43396(14) 0.49314(13) 0.0243(4) Uani 1 1 d . . .
C6 C 0.34981(19) 0.77830(15) 0.33729(13) 0.0265(5) Uani 1 1 d . . .
C7 C 0.42943(19) 0.34768(15) 0.45534(13) 0.0251(4) Uani 1 1 d . . .
C8 C 0.46022(19) 0.68420(15) 0.24190(13) 0.0271(5) Uani 1 1 d . . .
C9 C 0.43144(19) 0.62729(15) 0.31148(13) 0.0256(4) Uani 1 1 d . . .
C10 C 0.17668(19) 0.66309(15) 0.63031(13) 0.0255(4) Uani 1 1 d . . .
C11 C 0.19615(19) 0.51149(15) 0.68177(13) 0.0257(4) Uani 1 1 d . . .
C12 C 0.4084(2) 0.77894(16) 0.25813(14) 0.0290(5) Uani 1 1 d . . .
C13 C 0.4160(2) 0.13480(15) 0.57974(14) 0.0298(5) Uani 1 1 d . . .
H13A H 0.5068 0.1001 0.5908 0.036 Uiso 1 1 calc R . .
H13B H 0.3845 0.1017 0.5409 0.036 Uiso 1 1 calc R . .
C14 C 0.1468(2) 0.91235(16) 0.56373(14) 0.0283(5) Uani 1 1 d . . .
C15 C 0.5202(2) 0.65882(17) 0.16964(14) 0.0319(5) Uani 1 1 d . . .
H15 H 0.5567 0.5941 0.1600 0.038 Uiso 1 1 calc R . .
C16 C 0.1902(2) 0.94206(15) 0.48970(14) 0.0278(5) Uani 1 1 d . . .
C17 C 0.15109(19) 0.60540(15) 0.70057(13) 0.0264(5) Uani 1 1 d . . .
C18 C 0.2021(2) 1.16129(15) 0.37484(15) 0.0323(5) Uani 1 1 d . . .
H18A H 0.2381 1.1867 0.4177 0.039 Uiso 1 1 calc R . .
H18B H 0.1106 1.1966 0.3700 0.039 Uiso 1 1 calc R . .
C19 C 0.7213(2) 0.29692(19) 0.05550(15) 0.0398(6) Uani 1 1 d . . .
H19A H 0.8102 0.2659 0.0743 0.048 Uiso 1 1 calc R . .
H19B H 0.6889 0.2463 0.0444 0.048 Uiso 1 1 calc R . .
C20 C 0.17234(19) 0.81084(15) 0.56438(13) 0.0266(5) Uani 1 1 d . . .
C21 C 0.1186(2) 1.10119(15) 0.52526(15) 0.0312(5) Uani 1 1 d . . .
H21 H 0.1068 1.1667 0.5127 0.037 Uiso 1 1 calc R . .
C22 C 0.6472(2) 0.35016(17) 0.12368(15) 0.0348(5) Uani 1 1 d . . .
H22A H 0.6839 0.3974 0.1376 0.042 Uiso 1 1 calc R . .
H22B H 0.5599 0.3854 0.1032 0.042 Uiso 1 1 calc R . .
C23 C 0.0898(2) 0.97654(16) 0.62070(14) 0.0303(5) Uani 1 1 d . . .
C24 C 0.24973(19) 0.51309(15) 0.60106(13) 0.0248(4) Uani 1 1 d . . .
C25 C 0.6453(2) 0.28623(16) 0.20035(14) 0.0321(5) Uani 1 1 d . . .
H25A H 0.5978 0.2446 0.1899 0.038 Uiso 1 1 calc R . .
H25B H 0.7318 0.2457 0.2192 0.038 Uiso 1 1 calc R . .
C26 C 0.1786(2) 1.03764(15) 0.46958(14) 0.0300(5) Uani 1 1 d . . .
C27 C 0.51576(19) 0.18678(15) 0.42536(14) 0.0283(5) Uani 1 1 d . . .
H27 H 0.5298 0.1211 0.4391 0.034 Uiso 1 1 calc R . .
C28 C 0.44740(19) 0.25179(15) 0.47755(13) 0.0266(5) Uani 1 1 d . . .
C29 C 0.5244(2) 0.73181(18) 0.11222(14) 0.0358(5) Uani 1 1 d . . .
C30 C 0.7138(3) 0.3615(2) -0.02355(16) 0.0484(7) Uani 1 1 d . . .
H30A H 0.6250 0.3910 -0.0429 0.058 Uiso 1 1 calc R . .
H30B H 0.7435 0.4133 -0.0118 0.058 Uiso 1 1 calc R . .
C31 C -0.0243(3) 0.9361(2) 0.82449(19) 0.0525(7) Uani 1 1 d . . .
H31A H -0.0627 0.8906 0.8085 0.063 Uiso 1 1 calc R . .
H31B H 0.0612 0.8991 0.8473 0.063 Uiso 1 1 calc R . .
C32 C 0.2607(2) 1.17410(16) 0.29417(15) 0.0345(5) Uani 1 1 d . . .
H32A H 0.2199 1.1532 0.2506 0.041 Uiso 1 1 calc R . .
H32B H 0.3508 1.1342 0.2979 0.041 Uiso 1 1 calc R . .
C33 C 0.54572(19) 0.31110(15) 0.32991(13) 0.0268(5) Uani 1 1 d . . .
C34 C 0.3453(2) 0.14145(15) 0.65853(14) 0.0311(5) Uani 1 1 d . . .
H34A H 0.3726 0.1808 0.6935 0.037 Uiso 1 1 calc R . .
H34B H 0.2548 0.1743 0.6451 0.037 Uiso 1 1 calc R . .
C35 C 0.2464(2) 1.27839(16) 0.27207(15) 0.0328(5) Uani 1 1 d . . .
H35A H 0.1567 1.3179 0.2739 0.039 Uiso 1 1 calc R . .
H35B H 0.2925 1.2970 0.3142 0.039 Uiso 1 1 calc R . .
C36 C 0.4719(2) 0.82671(18) 0.12799(15) 0.0381(6) Uani 1 1 d . . .
C37 C 0.3642(2) 0.04605(16) 0.70677(15) 0.0345(5) Uani 1 1 d . . .
H37A H 0.4549 0.0113 0.7178 0.041 Uiso 1 1 calc R . .
H37B H 0.3317 0.0080 0.6736 0.041 Uiso 1 1 calc R . .
C38 C 0.2936(2) 1.30048(18) 0.18825(16) 0.0402(6) Uani 1 1 d . . .
H38A H 0.2454 1.2848 0.1455 0.048 Uiso 1 1 calc R . .
H38B H 0.3827 1.2600 0.1853 0.048 Uiso 1 1 calc R . .
C39 C 0.2976(3) 0.05669(18) 0.78796(16) 0.0410(6) Uani 1 1 d . . .
H39A H 0.3315 0.0936 0.8215 0.049 Uiso 1 1 calc R . .
H39B H 0.2072 0.0929 0.7769 0.049 Uiso 1 1 calc R . .
C40 C 0.4151(2) 0.85164(17) 0.20131(15) 0.0350(5) Uani 1 1 d . . .
H40 H 0.3822 0.9162 0.2121 0.042 Uiso 1 1 calc R . .
C41 C -0.0999(4) 0.9907(3) 0.8886(2) 0.0702(9) Uani 1 1 d . . .
H41A H -0.1879 1.0212 0.8678 0.084 Uiso 1 1 calc R . .
H41B H -0.0680 1.0418 0.8990 0.084 Uiso 1 1 calc R . .
C42 C 0.0754(2) 1.07090(16) 0.59905(15) 0.0337(5) Uani 1 1 d . . .
H42 H 0.0351 1.1164 0.6353 0.040 Uiso 1 1 calc R . .
C43 C 0.2809(3) 1.40497(19) 0.17107(17) 0.0450(6) Uani 1 1 d . . .
H43A H 0.1930 1.4453 0.1748 0.067 Uiso 1 1 calc R . .
H43B H 0.3093 1.4167 0.1159 0.067 Uiso 1 1 calc R . .
H43C H 0.3323 1.4199 0.2115 0.067 Uiso 1 1 calc R . .
C44 C -0.0161(2) 1.0021(2) 0.74807(16) 0.0430(6) Uani 1 1 d . . .
H44A H -0.1008 1.0401 0.7243 0.052 Uiso 1 1 calc R . .
H44B H 0.0264 1.0458 0.7620 0.052 Uiso 1 1 calc R . .
C45 C 0.7902(3) 0.3108(3) -0.09178(18) 0.0685(10) Uani 1 1 d . . .
H45A H 0.8795 0.2883 -0.0760 0.103 Uiso 1 1 calc R . .
H45B H 0.7744 0.3549 -0.1421 0.103 Uiso 1 1 calc R . .
H45C H 0.7658 0.2564 -0.1012 0.103 Uiso 1 1 calc R . .
C46 C -0.0965(5) 0.9286(3) 0.9700(2) 0.0867(12) Uani 1 1 d . . .
H46A H -0.0081 0.8967 0.9894 0.104 Uiso 1 1 calc R . .
H46B H -0.1401 0.9706 1.0113 0.104 Uiso 1 1 calc R . .
C47 C 0.3133(3) -0.0386(2) 0.83613(18) 0.0539(7) Uani 1 1 d . . .
H47A H 0.2752 -0.0738 0.8046 0.081 Uiso 1 1 calc R . .
H47B H 0.2721 -0.0281 0.8885 0.081 Uiso 1 1 calc R . .
H47C H 0.4027 -0.0753 0.8464 0.081 Uiso 1 1 calc R . .
C48 C 0.0960(2) 0.62868(16) 0.77452(14) 0.0298(5) Uani 1 1 d . . .
H48 H 0.0670 0.6925 0.7874 0.036 Uiso 1 1 calc R . .
C49 C 0.0848(2) 0.55538(17) 0.82920(14) 0.0311(5) Uani 1 1 d . . .
C50 C 0.1264(2) 0.46131(17) 0.80910(14) 0.0305(5) Uani 1 1 d . . .
C51 C 0.1844(2) 0.43813(16) 0.73585(14) 0.0293(5) Uani 1 1 d . . .
H51 H 0.2150 0.3743 0.7232 0.035 Uiso 1 1 calc R . .
C52 C -0.1548(5) 0.8545(3) 0.9655(3) 0.0981(14) Uani 1 1 d . . .
H52A H -0.2404 0.8844 0.9421 0.147 Uiso 1 1 calc R . .
H52B H -0.1569 0.8233 1.0207 0.147 Uiso 1 1 calc R . .
H52C H -0.1053 0.8070 0.9307 0.147 Uiso 1 1 calc R . .
C1S C 0.0942(3) 0.6438(4) 0.31060(19) 0.0782(12) Uani 1 1 d . . .
H1S1 H 0.1707 0.6451 0.2839 0.117 Uiso 1 1 calc R . .
H1S2 H 0.0213 0.6932 0.2822 0.117 Uiso 1 1 calc R . .
H1S3 H 0.0868 0.5813 0.3084 0.117 Uiso 1 1 calc R . .
C2S C 0.0911(2) 0.39503(19) 0.45534(16) 0.0398(6) Uani 1 1 d . . .
H2S1 H 0.0803 0.4623 0.4554 0.060 Uiso 1 1 calc R . .
H2S2 H 0.0164 0.3898 0.4299 0.060 Uiso 1 1 calc R . .
H2S3 H 0.1647 0.3638 0.4242 0.060 Uiso 1 1 calc R . .
Cl1 Cl 0.59206(6) 0.70354(5) 0.01915(4) 0.04916(18) Uani 1 1 d . . .
Cl2 Cl 0.47354(8) 0.91702(5) 0.05405(4) 0.0568(2) Uani 1 1 d . . .
Cl3 Cl 0.01974(6) 0.58158(5) 0.92306(3) 0.04165(17) Uani 1 1 d . . .
Cl4 Cl 0.10505(6) 0.37191(4) 0.87579(4) 0.04328(17) Uani 1 1 d . . .
N1 N 0.36932(16) 0.51122(12) 0.44439(11) 0.0248(4) Uani 1 1 d . . .
N2 N 0.36323(16) 0.68668(12) 0.36583(11) 0.0250(4) Uani 1 1 d . . .
N3 N 0.22693(16) 0.78134(12) 0.49287(11) 0.0264(4) Uani 1 1 d . . .
N4 N 0.23417(16) 0.60456(12) 0.57223(11) 0.0247(4) Uani 1 1 d . . .
N5 N 0.30503(16) 0.43413(12) 0.56460(11) 0.0252(4) Uani 1 1 d . . .
N6 N 0.14623(16) 0.75648(13) 0.62696(11) 0.0272(4) Uani 1 1 d . . .
N7 N 0.29452(17) 0.85697(12) 0.37343(11) 0.0276(4) Uani 1 1 d . . .
N8 N 0.46577(16) 0.53367(12) 0.31567(11) 0.0255(4) Uani 1 1 d . . .
O1 O 0.39270(15) 0.23165(11) 0.54745(10) 0.0335(4) Uani 1 1 d . . .
O2 O 0.58582(14) 0.34749(11) 0.26091(9) 0.0313(3) Uani 1 1 d . . .
O3 O 0.22587(15) 1.06158(11) 0.39720(10) 0.0344(4) Uani 1 1 d . . .
O4 O 0.05525(17) 0.93950(12) 0.69184(11) 0.0422(4) Uani 1 1 d . . .
O1S O 0.09984(14) 0.66089(12) 0.39386(9) 0.0347(4) Uani 1 1 d . . .
H1S H 0.0352 0.6602 0.4184 0.052 Uiso 1 1 d R . .
O2S O 0.10807(15) 0.35050(13) 0.53713(11) 0.0413(4) Uani 1 1 d . . .
H2S H 0.1770 0.3485 0.5569 0.062 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.0221(19) . ?
Mg1 N4 2.0250(19) . ?
Mg1 N3 2.0467(19) . ?
Mg1 N1 2.0501(18) . ?
Mg1 O1S 2.0515(17) . ?
C1 C33 1.387(3) . ?
C1 C27 1.395(3) . ?
C2 C7 1.399(3) . ?
C2 C33 1.412(3) . ?
C2 C4 1.452(3) . ?
C3 N7 1.341(3) . ?
C3 N3 1.366(3) . ?
C3 C16 1.468(3) . ?
C4 N8 1.343(3) . ?
C4 N1 1.371(3) . ?
C5 N5 1.343(3) . ?
C5 N1 1.367(3) . ?
C5 C7 1.462(3) . ?
C6 N7 1.336(3) . ?
C6 N2 1.368(3) . ?
C6 C12 1.460(3) . ?
C7 C28 1.397(3) . ?
C8 C15 1.389(3) . ?
C8 C12 1.399(3) . ?
C8 C9 1.462(3) . ?
C9 N8 1.323(3) . ?
C9 N2 1.373(3) . ?
C10 N6 1.324(3) . ?
C10 N4 1.375(3) . ?
C10 C17 1.462(3) . ?
C11 C51 1.388(3) . ?
C11 C17 1.398(3) . ?
C11 C24 1.459(3) . ?
C12 C40 1.386(3) . ?
C13 O1 1.433(3) . ?
C13 C34 1.516(3) . ?
C14 C16 1.400(3) . ?
C14 C23 1.409(3) . ?
C14 C20 1.456(3) . ?
C15 C29 1.386(3) . ?
C16 C26 1.405(3) . ?
C17 C48 1.387(3) . ?
C18 O3 1.440(3) . ?
C18 C32 1.506(3) . ?
C19 C30 1.522(4) . ?
C19 C22 1.525(3) . ?
C20 N6 1.344(3) . ?
C20 N3 1.370(3) . ?
C21 C26 1.396(3) . ?
C21 C42 1.398(3) . ?
C22 C25 1.507(3) . ?
C23 O4 1.358(3) . ?
C23 C42 1.383(3) . ?
C24 N5 1.343(3) . ?
C24 N4 1.361(3) . ?
C25 O2 1.435(3) . ?
C26 O3 1.369(3) . ?
C27 C28 1.395(3) . ?
C28 O1 1.361(3) . ?
C29 C36 1.399(4) . ?
C29 Cl1 1.736(2) . ?
C30 C45 1.520(4) . ?
C31 C41 1.487(4) . ?
C31 C44 1.541(4) . ?
C32 C35 1.529(3) . ?
C33 O2 1.354(3) . ?
C34 C37 1.513(3) . ?
C35 C38 1.522(3) . ?
C36 C40 1.390(4) . ?
C36 Cl2 1.732(2) . ?
C37 C39 1.527(3) . ?
C38 C43 1.528(4) . ?
C39 C47 1.519(4) . ?
C41 C46 1.541(5) . ?
C44 O4 1.432(3) . ?
C46 C52 1.495(6) . ?
C48 C49 1.391(3) . ?
C49 C50 1.407(3) . ?
C49 Cl3 1.732(2) . ?
C50 C51 1.389(3) . ?
C50 Cl4 1.730(2) . ?
C1S O1S 1.424(3) . ?
C2S O2S 1.418(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
N2 Mg1 N4 153.78(8) . . ?
N2 Mg1 N3 87.19(7) . . ?
N4 Mg1 N3 87.56(8) . . ?
N2 Mg1 N1 86.82(7) . . ?
N4 Mg1 N1 86.94(7) . . ?
N3 Mg1 N1 154.47(8) . . ?
N2 Mg1 O1S 102.83(7) . . ?
N4 Mg1 O1S 103.36(7) . . ?
N3 Mg1 O1S 104.68(7) . . ?
N1 Mg1 O1S 100.85(7) . . ?
C33 C1 C27 121.9(2) . . ?
C7 C2 C33 121.6(2) . . ?
C7 C2 C4 106.31(18) . . ?
C33 C2 C4 132.1(2) . . ?
N7 C3 N3 127.05(19) . . ?
N7 C3 C16 123.90(19) . . ?
N3 C3 C16 109.04(19) . . ?
N8 C4 N1 126.71(19) . . ?
N8 C4 C2 123.58(19) . . ?
N1 C4 C2 109.69(18) . . ?
N5 C5 N1 127.05(19) . . ?
N5 C5 C7 123.74(18) . . ?
N1 C5 C7 109.22(18) . . ?
N7 C6 N2 127.9(2) . . ?
N7 C6 C12 123.11(19) . . ?
N2 C6 C12 108.99(18) . . ?
C28 C7 C2 120.9(2) . . ?
C28 C7 C5 132.6(2) . . ?
C2 C7 C5 106.43(18) . . ?
C15 C8 C12 122.2(2) . . ?
C15 C8 C9 131.5(2) . . ?
C12 C8 C9 106.19(19) . . ?
N8 C9 N2 128.53(19) . . ?
N8 C9 C8 122.28(19) . . ?
N2 C9 C8 109.15(18) . . ?
N6 C10 N4 128.3(2) . . ?
N6 C10 C17 122.90(19) . . ?
N4 C10 C17 108.80(18) . . ?
C51 C11 C17 121.0(2) . . ?
C51 C11 C24 132.3(2) . . ?
C17 C11 C24 106.74(18) . . ?
C40 C12 C8 120.3(2) . . ?
C40 C12 C6 132.8(2) . . ?
C8 C12 C6 106.81(19) . . ?
O1 C13 C34 104.65(17) . . ?
C16 C14 C23 121.6(2) . . ?
C16 C14 C20 106.48(19) . . ?
C23 C14 C20 131.9(2) . . ?
C29 C15 C8 117.3(2) . . ?
C14 C16 C26 120.9(2) . . ?
C14 C16 C3 106.28(19) . . ?
C26 C16 C3 132.8(2) . . ?
C48 C17 C11 121.5(2) . . ?
C48 C17 C10 132.1(2) . . ?
C11 C17 C10 106.32(19) . . ?
O3 C18 C32 109.11(18) . . ?
C30 C19 C22 112.8(2) . . ?
N6 C20 N3 126.72(19) . . ?
N6 C20 C14 123.9(2) . . ?
N3 C20 C14 109.41(19) . . ?
C26 C21 C42 121.7(2) . . ?
C25 C22 C19 113.6(2) . . ?
O4 C23 C42 126.4(2) . . ?
O4 C23 C14 116.8(2) . . ?
C42 C23 C14 116.9(2) . . ?
N5 C24 N4 128.0(2) . . ?
N5 C24 C11 122.89(19) . . ?
N4 C24 C11 109.08(18) . . ?
O2 C25 C22 106.50(18) . . ?
O3 C26 C21 125.0(2) . . ?
O3 C26 C16 118.0(2) . . ?
C21 C26 C16 117.0(2) . . ?
C28 C27 C1 121.5(2) . . ?
O1 C28 C27 126.44(19) . . ?
O1 C28 C7 116.08(19) . . ?
C27 C28 C7 117.5(2) . . ?
C15 C29 C36 120.6(2) . . ?
C15 C29 Cl1 118.8(2) . . ?
C36 C29 Cl1 120.56(18) . . ?
C45 C30 C19 113.9(3) . . ?
C41 C31 C44 111.7(3) . . ?
C18 C32 C35 110.41(19) . . ?
O2 C33 C1 126.8(2) . . ?
O2 C33 C2 116.50(19) . . ?
C1 C33 C2 116.7(2) . . ?
C37 C34 C13 113.88(19) . . ?
C38 C35 C32 114.6(2) . . ?
C40 C36 C29 121.9(2) . . ?
C40 C36 Cl2 118.2(2) . . ?
C29 C36 Cl2 119.89(19) . . ?
C34 C37 C39 111.9(2) . . ?
C35 C38 C43 112.1(2) . . ?
C47 C39 C37 112.5(2) . . ?
C12 C40 C36 117.6(2) . . ?
C31 C41 C46 113.2(3) . . ?
C23 C42 C21 121.8(2) . . ?
O4 C44 C31 105.0(2) . . ?
C52 C46 C41 115.0(4) . . ?
C17 C48 C49 117.7(2) . . ?
C48 C49 C50 120.7(2) . . ?
C48 C49 Cl3 118.88(18) . . ?
C50 C49 Cl3 120.39(18) . . ?
C51 C50 C49 121.2(2) . . ?
C51 C50 Cl4 118.65(18) . . ?
C49 C50 Cl4 120.12(18) . . ?
C11 C51 C50 117.7(2) . . ?
C5 N1 C4 108.35(17) . . ?
C5 N1 Mg1 124.88(14) . . ?
C4 N1 Mg1 125.41(14) . . ?
C6 N2 C9 108.80(17) . . ?
C6 N2 Mg1 124.54(15) . . ?
C9 N2 Mg1 124.82(14) . . ?
C3 N3 C20 108.76(18) . . ?
C3 N3 Mg1 125.28(15) . . ?
C20 N3 Mg1 125.58(14) . . ?
C24 N4 C10 109.04(17) . . ?
C24 N4 Mg1 125.14(14) . . ?
C10 N4 Mg1 124.94(14) . . ?
C24 N5 C5 123.35(18) . . ?
C10 N6 C20 124.16(19) . . ?
C6 N7 C3 123.68(18) . . ?
C9 N8 C4 123.60(18) . . ?
C28 O1 C13 120.21(17) . . ?
C33 O2 C25 119.63(17) . . ?
C26 O3 C18 116.50(17) . . ?
C23 O4 C44 119.51(19) . . ?
C1S O1S Mg1 123.97(17) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        62.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.057
