# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_SmDPQ
_database_code_depnum_ccdc_archive 'CCDC 1439892'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_melting_point          ?
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C20 H24 Cl3 N6 O3 Sm'
_chemical_formula_sum            'C20 H24 Cl3 N6 O3 Sm'
_chemical_formula_weight         653.15

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_HALL  '-P 1'

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

_cell_length_a                   7.0536(19)
_cell_length_b                   9.661(3)
_cell_length_c                   18.080(5)
_cell_angle_alpha                84.809(5)
_cell_angle_beta                 78.965(5)
_cell_angle_gamma                80.563(5)
_cell_volume                     1190.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7411
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.28

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             646
_exptl_absorpt_coefficient_mu    2.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5872
_exptl_absorpt_correction_T_max  0.6441
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8594
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4666
_reflns_number_gt                4373
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II V2012.4-3'
_computing_cell_refinement       'Bruker APEX II V2012.4-3'
_computing_data_reduction        'Bruker APEX II V2012.4-3'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0239P)²+0.7403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4666
_refine_ls_number_parameters     307
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.094
_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
C1 C 0.2673(5) 0.4134(3) 0.11220(17) 0.0166(6) Uani 1 1 d . . .
H1 H 0.2737 0.4884 0.1418 0.020 Uiso 1 1 calc R . .
C2 C 0.2414(5) 0.4457(3) 0.03725(18) 0.0187(7) Uani 1 1 d . . .
H2 H 0.2324 0.5401 0.0167 0.022 Uiso 1 1 calc R . .
C3 C 0.2294(5) 0.3390(3) -0.00585(17) 0.0156(6) Uani 1 1 d . . .
H3 H 0.2102 0.3585 -0.0566 0.019 Uiso 1 1 calc R . .
C4 C 0.2458(4) 0.2002(3) 0.02591(16) 0.0123(6) Uani 1 1 d . . .
C5 C 0.2353(4) 0.0822(3) -0.01706(16) 0.0116(6) Uani 1 1 d . . .
C6 C 0.1975(4) -0.0055(3) -0.12499(17) 0.0166(6) Uani 1 1 d . . .
H6 H 0.1756 0.0075 -0.1756 0.020 Uiso 1 1 calc R . .
C7 C 0.2227(4) -0.1427(3) -0.09168(17) 0.0167(6) Uani 1 1 d . . .
H7 H 0.2173 -0.2190 -0.1205 0.020 Uiso 1 1 calc R . .
C8 C 0.2607(4) -0.0559(3) 0.01639(17) 0.0120(6) Uani 1 1 d . . .
C9 C 0.2938(4) -0.0787(3) 0.09358(16) 0.0111(6) Uani 1 1 d . . .
C10 C 0.3238(4) -0.2147(3) 0.12787(17) 0.0140(6) Uani 1 1 d . . .
H10 H 0.3226 -0.2942 0.1008 0.017 Uiso 1 1 calc R . .
C11 C 0.3548(4) -0.2316(3) 0.20095(18) 0.0149(6) Uani 1 1 d . . .
H11 H 0.3729 -0.3227 0.2256 0.018 Uiso 1 1 calc R . .
C12 C 0.3593(4) -0.1123(3) 0.23833(17) 0.0121(6) Uani 1 1 d . . .
H12 H 0.3831 -0.1253 0.2887 0.015 Uiso 1 1 calc R . .
C13 C 0.2991(4) 0.0353(3) 0.13558(16) 0.0105(6) Uani 1 1 d . . .
C14 C 0.2740(4) 0.1776(3) 0.10100(16) 0.0103(6) Uani 1 1 d . . .
C15 C 0.2217(4) -0.0124(3) 0.43012(16) 0.0135(6) Uani 1 1 d . . .
H15 H 0.2969 0.0282 0.4583 0.016 Uiso 1 1 calc R . .
C16 C 0.0621(5) -0.2087(3) 0.41259(18) 0.0208(7) Uani 1 1 d . . .
H16A H 0.0105 -0.1425 0.3743 0.031 Uiso 1 1 calc R . .
H16B H -0.0467 -0.2404 0.4488 0.031 Uiso 1 1 calc R . .
H16C H 0.1440 -0.2898 0.3881 0.031 Uiso 1 1 calc R . .
C17 C 0.2478(5) -0.2180(3) 0.51687(18) 0.0209(7) Uani 1 1 d . . .
H17A H 0.3315 -0.1647 0.5369 0.031 Uiso 1 1 calc R . .
H17B H 0.3224 -0.3086 0.5012 0.031 Uiso 1 1 calc R . .
H17C H 0.1354 -0.2341 0.5561 0.031 Uiso 1 1 calc R . .
C18 C -0.0256(5) 0.5097(3) 0.32744(18) 0.0151(6) Uani 1 1 d . . .
H18 H -0.0366 0.4621 0.3760 0.018 Uiso 1 1 calc R . .
C19 C -0.3429(5) 0.6420(3) 0.37169(18) 0.0202(7) Uani 1 1 d . . .
H19A H -0.4508 0.6070 0.3559 0.030 Uiso 1 1 calc R . .
H19B H -0.3757 0.7437 0.3767 0.030 Uiso 1 1 calc R . .
H19C H -0.3210 0.5951 0.4204 0.030 Uiso 1 1 calc R . .
C20 C -0.1598(5) 0.6890(3) 0.24189(18) 0.0176(6) Uani 1 1 d . . .
H20A H -0.0260 0.6744 0.2133 0.026 Uiso 1 1 calc R . .
H20B H -0.2018 0.7895 0.2489 0.026 Uiso 1 1 calc R . .
H20C H -0.2472 0.6546 0.2140 0.026 Uiso 1 1 calc R . .
Cl1 Cl 0.29497(11) 0.34048(8) 0.42591(4) 0.01752(16) Uani 1 1 d . . .
Cl2 Cl 0.63433(10) 0.04840(7) 0.32439(4) 0.01308(14) Uani 1 1 d . . .
Cl3 Cl 0.60098(10) 0.39815(7) 0.22740(4) 0.01468(15) Uani 1 1 d . . .
H33 H -0.116(5) 0.264(4) 0.261(2) 0.059(16) Uiso 1 1 d D . .
N1 N 0.2832(4) 0.2840(2) 0.14392(14) 0.0117(5) Uani 1 1 d . . .
N2 N 0.3323(3) 0.0186(2) 0.20785(13) 0.0102(5) Uani 1 1 d . . .
N3 N 0.2031(4) 0.1067(3) -0.08865(14) 0.0149(5) Uani 1 1 d . . .
N4 N 0.2538(4) -0.1693(3) -0.02162(14) 0.0146(5) Uani 1 1 d . . .
N5 N 0.1794(4) -0.1388(3) 0.45226(14) 0.0141(5) Uani 1 1 d . . .
N6 N -0.1662(4) 0.6124(2) 0.31538(14) 0.0131(5) Uani 1 1 d . . .
O1 O 0.1685(3) 0.0576(2) 0.37402(12) 0.0148(4) Uani 1 1 d . . .
O2 O 0.1211(3) 0.4709(2) 0.27926(12) 0.0149(4) Uani 1 1 d . . .
O3 O -0.0242(3) 0.2208(2) 0.27656(13) 0.0189(5) Uani 1 1 d D . .
H34 H -0.0641 0.1541 0.3052 0.028 Uiso 1 1 calc RD . .
Sm1 Sm 0.31092(2) 0.237613(14) 0.290049(8) 0.00938(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.325(4) . ?
C1 C2 1.402(4) . ?
C2 C3 1.370(5) . ?
C3 C4 1.405(4) . ?
C4 C14 1.402(4) . ?
C4 C5 1.456(4) . ?
C5 N3 1.350(4) . ?
C5 C8 1.413(4) . ?
C6 N3 1.327(4) . ?
C6 C7 1.403(4) . ?
C7 N4 1.322(4) . ?
C8 N4 1.357(4) . ?
C8 C9 1.450(4) . ?
C9 C10 1.402(4) . ?
C9 C13 1.403(4) . ?
C10 C11 1.371(4) . ?
C11 C12 1.395(4) . ?
C12 N2 1.332(4) . ?
C13 N2 1.362(4) . ?
C13 C14 1.456(4) . ?
C14 N1 1.359(4) . ?
C15 O1 1.251(3) . ?
C15 N5 1.314(4) . ?
C16 N5 1.468(4) . ?
C17 N5 1.454(4) . ?
C18 O2 1.248(4) . ?
C18 N6 1.318(4) . ?
C19 N6 1.456(4) . ?
C20 N6 1.458(4) . ?
Cl1 Sm1 2.7080(10) . ?
Cl2 Sm1 2.8108(8) . ?
Cl3 Sm1 2.7767(9) . ?
N1 Sm1 2.678(2) . ?
N2 Sm1 2.662(2) . ?
O1 Sm1 2.419(2) . ?
O2 Sm1 2.437(2) . ?
O3 Sm1 2.455(2) . ?

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
N1 C1 C2 123.5(3) . . ?
C3 C2 C1 118.9(3) . . ?
C2 C3 C4 119.2(3) . . ?
C14 C4 C3 117.9(3) . . ?
C14 C4 C5 120.2(3) . . ?
C3 C4 C5 121.8(3) . . ?
N3 C5 C8 121.1(3) . . ?
N3 C5 C4 119.2(3) . . ?
C8 C5 C4 119.7(3) . . ?
N3 C6 C7 122.6(3) . . ?
N4 C7 C6 122.2(3) . . ?
N4 C8 C5 121.8(3) . . ?
N4 C8 C9 118.5(3) . . ?
C5 C8 C9 119.7(3) . . ?
C10 C9 C13 118.3(3) . . ?
C10 C9 C8 121.1(3) . . ?
C13 C9 C8 120.6(3) . . ?
C11 C10 C9 119.3(3) . . ?
C10 C11 C12 118.6(3) . . ?
N2 C12 C11 124.1(3) . . ?
N2 C13 C9 122.5(3) . . ?
N2 C13 C14 117.8(3) . . ?
C9 C13 C14 119.7(3) . . ?
N1 C14 C4 122.7(3) . . ?
N1 C14 C13 117.2(2) . . ?
C4 C14 C13 120.0(3) . . ?
O1 C15 N5 123.7(3) . . ?
O2 C18 N6 124.4(3) . . ?
C1 N1 C14 117.7(3) . . ?
C1 N1 Sm1 120.6(2) . . ?
C14 N1 Sm1 121.60(18) . . ?
C12 N2 C13 117.2(3) . . ?
C12 N2 Sm1 120.79(19) . . ?
C13 N2 Sm1 121.74(17) . . ?
C6 N3 C5 116.2(3) . . ?
C7 N4 C8 116.1(3) . . ?
C15 N5 C17 122.0(3) . . ?
C15 N5 C16 121.8(3) . . ?
C17 N5 C16 116.2(2) . . ?
C18 N6 C19 121.1(3) . . ?
C18 N6 C20 120.7(3) . . ?
C19 N6 C20 117.7(2) . . ?
C15 O1 Sm1 131.5(2) . . ?
C18 O2 Sm1 121.35(18) . . ?
O1 Sm1 O2 119.15(7) . . ?
O1 Sm1 O3 66.55(7) . . ?
O2 Sm1 O3 69.33(7) . . ?
O1 Sm1 N2 73.30(7) . . ?
O2 Sm1 N2 128.64(7) . . ?
O3 Sm1 N2 73.11(8) . . ?
O1 Sm1 N1 124.65(8) . . ?
O2 Sm1 N1 74.42(7) . . ?
O3 Sm1 N1 71.38(8) . . ?
N2 Sm1 N1 61.03(7) . . ?
O1 Sm1 Cl1 79.20(6) . . ?
O2 Sm1 Cl1 76.78(5) . . ?
O3 Sm1 Cl1 107.88(6) . . ?
N2 Sm1 Cl1 149.44(5) . . ?
N1 Sm1 Cl1 149.29(5) . . ?
O1 Sm1 Cl3 155.42(5) . . ?
O2 Sm1 Cl3 78.51(6) . . ?
O3 Sm1 Cl3 138.02(5) . . ?
N2 Sm1 Cl3 110.32(6) . . ?
N1 Sm1 Cl3 74.58(6) . . ?
Cl1 Sm1 Cl3 89.52(3) . . ?
O1 Sm1 Cl2 75.73(5) . . ?
O2 Sm1 Cl2 153.60(6) . . ?
O3 Sm1 Cl2 135.90(5) . . ?
N2 Sm1 Cl2 74.90(5) . . ?
N1 Sm1 Cl2 116.80(5) . . ?
Cl1 Sm1 Cl2 85.73(2) . . ?
Cl3 Sm1 Cl2 81.76(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.123
####################################################################### 
# 
# 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_Sm_dppz
_database_code_depnum_ccdc_archive 'CCDC 1439893'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C24 H26 Cl3 N6 O3 Sm'
_chemical_formula_sum            'C24 H26 Cl3 N6 O3 Sm'
_chemical_formula_weight         703.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_HALL  '-P 1'

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

_cell_length_a                   7.0374(7)
_cell_length_b                   9.4788(10)
_cell_length_c                   20.619(2)
_cell_angle_alpha                93.687(3)
_cell_angle_beta                 99.462(3)
_cell_angle_gamma                98.885(2)
_cell_volume                     1334.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.32

_exptl_crystal_description       Rectangle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             698
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6177
_exptl_absorpt_correction_T_max  0.6722
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16894
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5266
_reflns_number_gt                4723
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II V2012.4-3'
_computing_cell_refinement       'Bruker APEX II V2012.4-3'
_computing_data_reduction        'Bruker APEX II V2012.4-3'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0483P)²+0.3703P] 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         5266
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_restrained_S_all      1.194
_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
C1 C 0.6223(6) 0.4599(5) 0.3377(2) 0.0181(10) Uani 1 1 d . . .
H1 H 0.5991 0.5334 0.3097 0.022 Uiso 1 1 calc R . .
C2 C 0.7162(7) 0.4991(5) 0.4024(2) 0.0204(10) Uani 1 1 d . . .
H2 H 0.7557 0.5975 0.4180 0.024 Uiso 1 1 calc R . .
C3 C 0.7513(6) 0.3953(5) 0.4433(2) 0.0173(10) Uani 1 1 d . . .
H3 H 0.8160 0.4207 0.4877 0.021 Uiso 1 1 calc R . .
C4 C 0.6913(6) 0.2505(4) 0.4194(2) 0.0131(9) Uani 1 1 d . . .
C5 C 0.7248(6) 0.1350(5) 0.4609(2) 0.0139(9) Uani 1 1 d . . .
C6 C 0.8478(6) 0.0571(5) 0.5593(2) 0.0156(9) Uani 1 1 d . . .
C7 C 0.9497(6) 0.0851(5) 0.6254(2) 0.0193(10) Uani 1 1 d . . .
H7 H 0.9995 0.1810 0.6434 0.023 Uiso 1 1 calc R . .
C8 C 0.9759(6) -0.0251(6) 0.6628(2) 0.0230(11) Uani 1 1 d . . .
H8 H 1.0444 -0.0057 0.7070 0.028 Uiso 1 1 calc R . .
C9 C 0.9028(6) -0.1683(5) 0.6370(2) 0.0219(10) Uani 1 1 d . . .
H9 H 0.9213 -0.2439 0.6642 0.026 Uiso 1 1 calc R . .
C10 C 0.8060(6) -0.1996(5) 0.5737(2) 0.0182(10) Uani 1 1 d . . .
H10 H 0.7591 -0.2965 0.5568 0.022 Uiso 1 1 calc R . .
C11 C 0.7753(6) -0.0878(5) 0.5331(2) 0.0162(9) Uani 1 1 d . . .
C12 C 0.6552(6) -0.0100(5) 0.4349(2) 0.0128(9) Uani 1 1 d . . .
C13 C 0.5556(6) -0.0410(4) 0.3659(2) 0.0116(9) Uani 1 1 d . . .
C14 C 0.4879(6) -0.1815(4) 0.3385(2) 0.0143(9) Uani 1 1 d . . .
H14 H 0.5004 -0.2596 0.3647 0.017 Uiso 1 1 calc R . .
C15 C 0.4034(6) -0.2054(4) 0.2733(2) 0.0146(9) Uani 1 1 d . . .
H15 H 0.3591 -0.3004 0.2532 0.017 Uiso 1 1 calc R . .
C16 C 0.3833(6) -0.0892(4) 0.2371(2) 0.0134(9) Uani 1 1 d . . .
H16 H 0.3242 -0.1074 0.1919 0.016 Uiso 1 1 calc R . .
C17 C 0.5303(6) 0.0710(4) 0.3263(2) 0.0112(8) Uani 1 1 d . . .
C18 C 0.5971(6) 0.2199(4) 0.3533(2) 0.0121(9) Uani 1 1 d . . .
C19 C 0.3449(6) -0.0034(5) 0.0642(2) 0.0148(9) Uani 1 1 d . . .
H19 H 0.2469 0.0407 0.0400 0.018 Uiso 1 1 calc R . .
C20 C 0.5107(7) -0.2087(5) 0.0766(2) 0.0216(10) Uani 1 1 d . . .
H20A H 0.5957 -0.1433 0.1121 0.032 Uiso 1 1 calc R . .
H20B H 0.5891 -0.2408 0.0451 0.032 Uiso 1 1 calc R . .
H20C H 0.4470 -0.2919 0.0953 0.032 Uiso 1 1 calc R . .
C21 C 0.2354(7) -0.2117(5) -0.0160(2) 0.0203(10) Uani 1 1 d . . .
H21A H 0.1373 -0.1540 -0.0330 0.031 Uiso 1 1 calc R . .
H21B H 0.1698 -0.3032 -0.0045 0.031 Uiso 1 1 calc R . .
H21C H 0.3136 -0.2299 -0.0499 0.031 Uiso 1 1 calc R . .
C22 C 0.6867(6) 0.5254(4) 0.1480(2) 0.0157(9) Uani 1 1 d . . .
H22 H 0.6563 0.4705 0.1063 0.019 Uiso 1 1 calc R . .
C23 C 0.8900(6) 0.7151(5) 0.2213(2) 0.0178(10) Uani 1 1 d . . .
H23A H 0.7720 0.7257 0.2393 0.027 Uiso 1 1 calc R . .
H23B H 0.9596 0.8100 0.2155 0.027 Uiso 1 1 calc R . .
H23C H 0.9750 0.6671 0.2519 0.027 Uiso 1 1 calc R . .
C24 C 0.9663(7) 0.6522(5) 0.1104(2) 0.0215(10) Uani 1 1 d . . .
H24A H 1.0935 0.6278 0.1285 0.032 Uiso 1 1 calc R . .
H24B H 0.9832 0.7529 0.1008 0.032 Uiso 1 1 calc R . .
H24C H 0.9098 0.5907 0.0696 0.032 Uiso 1 1 calc R . .
Cl1 Cl 0.27318(15) 0.34643(11) 0.06566(5) 0.0175(2) Uani 1 1 d . . .
Cl2 Cl 0.03403(14) 0.06368(10) 0.15757(5) 0.0146(2) Uani 1 1 d . . .
Cl3 Cl 0.15539(14) 0.42292(10) 0.24169(5) 0.0149(2) Uani 1 1 d . . .
N1 N 0.5624(5) 0.3223(4) 0.31293(17) 0.0125(7) Uani 1 1 d . . .
N2 N 0.4419(5) 0.0474(4) 0.26196(17) 0.0112(7) Uani 1 1 d . . .
N3 N 0.8212(5) 0.1680(4) 0.52266(18) 0.0156(8) Uani 1 1 d . . .
N4 N 0.6799(5) -0.1189(4) 0.47033(17) 0.0149(8) Uani 1 1 d . . .
N5 N 0.3627(5) -0.1343(4) 0.04260(17) 0.0134(7) Uani 1 1 d . . .
N6 N 0.8360(5) 0.6303(4) 0.15818(18) 0.0142(8) Uani 1 1 d . . .
O1 O 0.4490(4) 0.0656(3) 0.11437(14) 0.0141(6) Uani 1 1 d . . .
O2 O 0.5814(4) 0.4936(3) 0.19022(15) 0.0162(7) Uani 1 1 d . . .
O3 O 0.7358(4) 0.2415(3) 0.19611(16) 0.0195(7) Uani 1 1 d . . .
Sm1 Sm 0.38778(3) 0.25734(2) 0.186200(10) 0.01015(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.347(5) . ?
C1 C2 1.387(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.361(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(6) . ?
C3 H3 0.9500 . ?
C4 C18 1.404(6) . ?
C4 C5 1.456(6) . ?
C5 N3 1.334(5) . ?
C5 C12 1.424(6) . ?
C6 N3 1.351(6) . ?
C6 C7 1.420(6) . ?
C6 C11 1.427(6) . ?
C7 C8 1.355(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.361(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(6) . ?
C10 H10 0.9500 . ?
C11 N4 1.348(6) . ?
C12 N4 1.319(5) . ?
C12 C13 1.468(6) . ?
C13 C14 1.393(6) . ?
C13 C17 1.397(6) . ?
C14 C15 1.366(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(6) . ?
C15 H15 0.9500 . ?
C16 N2 1.337(5) . ?
C16 H16 0.9500 . ?
C17 N2 1.357(5) . ?
C17 C18 1.460(5) . ?
C18 N1 1.344(5) . ?
C19 O1 1.245(5) . ?
C19 N5 1.323(5) . ?
C19 H19 0.9500 . ?
C20 N5 1.457(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N5 1.458(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O2 1.256(5) . ?
C22 N6 1.309(5) . ?
C22 H22 0.9500 . ?
C23 N6 1.447(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N6 1.456(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cl1 Sm1 2.7134(11) . ?
Cl2 Sm1 2.8074(10) . ?
Cl3 Sm1 2.7612(10) . ?
N1 Sm1 2.687(3) . ?
N2 Sm1 2.643(3) . ?
O1 Sm1 2.405(3) . ?
O2 Sm1 2.424(3) . ?
O3 Sm1 2.452(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
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C18 117.6(4) . . ?
C3 C4 C5 121.8(4) . . ?
C18 C4 C5 120.6(4) . . ?
N3 C5 C12 121.4(4) . . ?
N3 C5 C4 118.9(4) . . ?
C12 C5 C4 119.6(4) . . ?
N3 C6 C7 119.4(4) . . ?
N3 C6 C11 121.5(4) . . ?
C7 C6 C11 119.1(4) . . ?
C8 C7 C6 120.0(5) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
N4 C11 C10 119.9(4) . . ?
N4 C11 C6 120.9(4) . . ?
C10 C11 C6 119.1(4) . . ?
N4 C12 C5 122.3(4) . . ?
N4 C12 C13 118.3(4) . . ?
C5 C12 C13 119.4(4) . . ?
C14 C13 C17 118.8(4) . . ?
C14 C13 C12 121.1(4) . . ?
C17 C13 C12 120.1(4) . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N2 C16 C15 123.9(4) . . ?
N2 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
N2 C17 C13 122.2(4) . . ?
N2 C17 C18 117.3(4) . . ?
C13 C17 C18 120.5(4) . . ?
N1 C18 C4 123.0(4) . . ?
N1 C18 C17 117.3(4) . . ?
C4 C18 C17 119.7(4) . . ?
O1 C19 N5 124.0(4) . . ?
O1 C19 H19 118.0 . . ?
N5 C19 H19 118.0 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 N6 123.6(4) . . ?
O2 C22 H22 118.2 . . ?
N6 C22 H22 118.2 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 N1 C1 117.6(4) . . ?
C18 N1 Sm1 121.7(3) . . ?
C1 N1 Sm1 120.7(3) . . ?
C16 N2 C17 117.1(4) . . ?
C16 N2 Sm1 120.1(3) . . ?
C17 N2 Sm1 122.8(3) . . ?
C5 N3 C6 116.7(4) . . ?
C12 N4 C11 117.2(4) . . ?
C19 N5 C20 121.4(4) . . ?
C19 N5 C21 121.9(4) . . ?
C20 N5 C21 116.7(3) . . ?
C22 N6 C23 120.2(4) . . ?
C22 N6 C24 121.2(4) . . ?
C23 N6 C24 118.2(4) . . ?
C19 O1 Sm1 130.8(3) . . ?
C22 O2 Sm1 121.8(3) . . ?
O1 Sm1 O2 118.95(10) . . ?
O1 Sm1 O3 66.91(10) . . ?
O2 Sm1 O3 69.36(10) . . ?
O1 Sm1 N2 74.66(10) . . ?
O2 Sm1 N2 129.68(10) . . ?
O3 Sm1 N2 74.68(10) . . ?
O1 Sm1 N1 124.68(10) . . ?
O2 Sm1 N1 74.56(10) . . ?
O3 Sm1 N1 70.77(10) . . ?
N2 Sm1 N1 60.85(10) . . ?
O1 Sm1 Cl1 78.63(7) . . ?
O2 Sm1 Cl1 75.84(8) . . ?
O3 Sm1 Cl1 107.08(8) . . ?
N2 Sm1 Cl1 149.97(8) . . ?
N1 Sm1 Cl1 148.91(8) . . ?
O1 Sm1 Cl3 154.81(7) . . ?
O2 Sm1 Cl3 79.60(7) . . ?
O3 Sm1 Cl3 138.27(7) . . ?
N2 Sm1 Cl3 107.69(8) . . ?
N1 Sm1 Cl3 74.63(7) . . ?
Cl1 Sm1 Cl3 90.91(3) . . ?
O1 Sm1 Cl2 74.95(7) . . ?
O2 Sm1 Cl2 152.65(7) . . ?
O3 Sm1 Cl2 136.15(7) . . ?
N2 Sm1 Cl2 75.08(7) . . ?
N1 Sm1 Cl2 118.74(8) . . ?
Cl1 Sm1 Cl2 85.00(3) . . ?
Cl3 Sm1 Cl2 81.40(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.180
####################################################################### 
# 
# 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_ErDPQ
_database_code_depnum_ccdc_archive 'CCDC 1439894'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Erdpq1
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 Cl3 Er N6 O2'
_chemical_formula_sum            'C20 H22 Cl3 Er N6 O2'
_chemical_formula_weight         652.05

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_HALL  '-P 1'

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

_cell_length_a                   7.8039(8)
_cell_length_b                   12.3957(13)
_cell_length_c                   12.9005(14)
_cell_angle_alpha                75.916(2)
_cell_angle_beta                 75.023(2)
_cell_angle_gamma                82.220(2)
_cell_volume                     1165.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7375
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.28

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             638
_exptl_absorpt_coefficient_mu    3.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4892
_exptl_absorpt_correction_T_max  0.5349
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7441
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.25
_reflns_number_total             4055
_reflns_number_gt                3801
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II V2012.4-3'
_computing_cell_refinement       'Bruker APEX II V2012.4-3'
_computing_data_reduction        'Bruker APEX II V2012.4-3'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0000P)²+64.9488P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4055
_refine_ls_number_parameters     287
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.2089
_refine_ls_wR_factor_gt          0.2077
_refine_ls_goodness_of_fit_ref   1.381
_refine_ls_restrained_S_all      1.381
_refine_ls_shift/su_max          0.000
_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
C1 C -0.060(2) 0.8447(12) 0.5083(13) 0.015(3) Uani 1 1 d . . .
H1 H -0.1217 0.9120 0.5252 0.018 Uiso 1 1 calc R . .
C2 C -0.028(2) 0.8304(14) 0.4013(13) 0.019(3) Uani 1 1 d . . .
H2 H -0.0674 0.8876 0.3466 0.022 Uiso 1 1 calc R . .
C3 C 0.058(2) 0.7349(13) 0.3754(12) 0.014(3) Uani 1 1 d . . .
H3 H 0.0772 0.7235 0.3030 0.016 Uiso 1 1 calc R . .
C4 C 0.1202(19) 0.6524(12) 0.4569(12) 0.010(3) Uani 1 1 d . . .
C5 C 0.217(2) 0.5470(12) 0.4357(13) 0.013(3) Uani 1 1 d . . .
C6 C 0.343(2) 0.4353(15) 0.3169(14) 0.021(4) Uani 1 1 d . . .
H6 H 0.3730 0.4204 0.2453 0.026 Uiso 1 1 calc R . .
C7 C 0.395(2) 0.3571(13) 0.4010(14) 0.018(3) Uani 1 1 d . . .
H7 H 0.4568 0.2893 0.3853 0.022 Uiso 1 1 calc R . .
C8 C 0.272(2) 0.4688(12) 0.5199(12) 0.013(3) Uani 1 1 d . . .
C9 C 0.230(2) 0.4878(12) 0.6303(13) 0.014(3) Uani 1 1 d . . .
C10 C 0.269(2) 0.4079(13) 0.7184(13) 0.019(3) Uani 1 1 d . . .
H10 H 0.3290 0.3382 0.7075 0.022 Uiso 1 1 calc R . .
C11 C 0.220(2) 0.4299(13) 0.8215(13) 0.018(3) Uani 1 1 d . . .
H11 H 0.2414 0.3747 0.8832 0.022 Uiso 1 1 calc R . .
C12 C 0.139(2) 0.5335(13) 0.8344(13) 0.016(3) Uani 1 1 d . . .
H12 H 0.1077 0.5483 0.9061 0.019 Uiso 1 1 calc R . .
C13 C 0.1431(19) 0.5901(12) 0.6492(13) 0.013(2) Uani 1 1 d U . .
C14 C 0.0850(19) 0.6731(12) 0.5631(13) 0.013(2) Uani 1 1 d . . .
C15 C 0.184(2) 0.7787(13) 0.9753(13) 0.018(3) Uani 1 1 d . . .
H15 H 0.1614 0.8568 0.9711 0.022 Uiso 1 1 calc R . .
C16 C 0.318(2) 0.6025(13) 1.0483(14) 0.019(3) Uani 1 1 d . . .
H16A H 0.2147 0.5640 1.0960 0.029 Uiso 1 1 calc R . .
H16B H 0.4225 0.5757 1.0788 0.029 Uiso 1 1 calc R . .
H16C H 0.3406 0.5871 0.9747 0.029 Uiso 1 1 calc R . .
C17 C 0.370(2) 0.7760(13) 1.1003(13) 0.017(3) Uani 1 1 d . . .
H17A H 0.3125 0.8513 1.1018 0.026 Uiso 1 1 calc R . .
H17B H 0.4956 0.7809 1.0630 0.026 Uiso 1 1 calc R . .
H17C H 0.3589 0.7324 1.1757 0.026 Uiso 1 1 calc R . .
C18 C -0.391(2) 0.9506(13) 0.7704(13) 0.016(3) Uani 1 1 d . . .
H18 H -0.4255 0.9108 0.8444 0.019 Uiso 1 1 calc R . .
C19 C -0.450(2) 1.1044(14) 0.6268(14) 0.023(4) Uani 1 1 d . . .
H19A H -0.3295 1.0818 0.5886 0.034 Uiso 1 1 calc R . .
H19B H -0.4582 1.1839 0.6271 0.034 Uiso 1 1 calc R . .
H19C H -0.5361 1.0911 0.5888 0.034 Uiso 1 1 calc R . .
C20 C -0.648(2) 1.0736(14) 0.8142(13) 0.018(3) Uani 1 1 d . . .
H20A H -0.6491 1.0307 0.8889 0.027 Uiso 1 1 calc R . .
H20B H -0.7532 1.0593 0.7925 0.027 Uiso 1 1 calc R . .
H20C H -0.6507 1.1533 0.8122 0.027 Uiso 1 1 calc R . .
Cl1 Cl -0.0970(5) 0.9709(3) 0.8833(3) 0.0189(8) Uani 1 1 d . . .
Cl2 Cl -0.2805(5) 0.6833(3) 0.9004(3) 0.0162(8) Uani 1 1 d . . .
Cl3 Cl 0.2679(5) 0.8864(3) 0.6586(3) 0.0174(8) Uani 1 1 d . . .
Er1 Er -0.02674(9) 0.80593(5) 0.77785(5) 0.0097(2) Uani 1 1 d . . .
N1 N -0.0067(17) 0.7673(10) 0.5890(10) 0.013(3) Uani 1 1 d . . .
N2 N 0.1016(17) 0.6140(10) 0.7517(11) 0.014(3) Uani 1 1 d . . .
N3 N 0.2521(18) 0.5304(12) 0.3323(11) 0.019(3) Uani 1 1 d . . .
N4 N 0.3639(17) 0.3718(11) 0.5029(11) 0.016(3) Uani 1 1 d . . .
N5 N -0.4881(17) 1.0401(10) 0.7386(11) 0.014(3) Uani 1 1 d . . .
N6 N 0.2826(17) 0.7217(10) 1.0412(11) 0.014(3) Uani 1 1 d . . .
O1 O 0.1175(15) 0.7362(9) 0.9175(9) 0.016(2) Uani 1 1 d . . .
O2 O -0.2552(14) 0.9136(9) 0.7106(9) 0.018(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.34(2) . ?
C1 C2 1.39(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.35(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.41(2) . ?
C3 H3 0.9500 . ?
C4 C14 1.40(2) . ?
C4 C5 1.47(2) . ?
C5 N3 1.35(2) . ?
C5 C8 1.39(2) . ?
C6 N3 1.32(2) . ?
C6 C7 1.38(2) . ?
C6 H6 0.9500 . ?
C7 N4 1.33(2) . ?
C7 H7 0.9500 . ?
C8 N4 1.35(2) . ?
C8 C9 1.45(2) . ?
C9 C10 1.38(2) . ?
C9 C13 1.40(2) . ?
C10 C11 1.37(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.38(2) . ?
C11 H11 0.9500 . ?
C12 N2 1.33(2) . ?
C12 H12 0.9500 . ?
C13 N2 1.37(2) . ?
C13 C14 1.44(2) . ?
C14 N1 1.35(2) . ?
C15 O1 1.25(2) . ?
C15 N6 1.31(2) . ?
C15 H15 0.9500 . ?
C16 N6 1.45(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N6 1.46(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O2 1.242(19) . ?
C18 N5 1.30(2) . ?
C18 H18 0.9500 . ?
C19 N5 1.44(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N5 1.453(19) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Cl1 Er1 2.645(4) . ?
Cl2 Er1 2.599(4) . ?
Cl3 Er1 2.588(4) . ?
Er1 O1 2.299(10) . ?
Er1 O2 2.303(11) . ?
Er1 N2 2.519(13) . ?
Er1 N1 2.558(13) . ?

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
N1 C1 C2 122.8(14) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.7(15) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.4(14) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C14 C4 C3 117.7(14) . . ?
C14 C4 C5 119.3(13) . . ?
C3 C4 C5 123.0(14) . . ?
N3 C5 C8 121.9(14) . . ?
N3 C5 C4 118.0(14) . . ?
C8 C5 C4 120.1(14) . . ?
N3 C6 C7 122.3(16) . . ?
N3 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
N4 C7 C6 123.2(15) . . ?
N4 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
N4 C8 C5 121.7(14) . . ?
N4 C8 C9 117.5(14) . . ?
C5 C8 C9 120.8(14) . . ?
C10 C9 C13 118.6(14) . . ?
C10 C9 C8 122.6(14) . . ?
C13 C9 C8 118.8(14) . . ?
C11 C10 C9 119.7(15) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 118.9(15) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N2 C12 C11 123.6(15) . . ?
N2 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
N2 C13 C9 121.7(14) . . ?
N2 C13 C14 116.8(13) . . ?
C9 C13 C14 121.4(14) . . ?
N1 C14 C4 122.4(14) . . ?
N1 C14 C13 118.1(14) . . ?
C4 C14 C13 119.4(14) . . ?
O1 C15 N6 123.7(15) . . ?
O1 C15 H15 118.2 . . ?
N6 C15 H15 118.2 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 N5 124.5(15) . . ?
O2 C18 H18 117.8 . . ?
N5 C18 H18 117.8 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 Er1 O2 150.9(4) . . ?
O1 Er1 N2 75.1(4) . . ?
O2 Er1 N2 128.2(4) . . ?
O1 Er1 N1 135.9(4) . . ?
O2 Er1 N1 72.8(4) . . ?
N2 Er1 N1 64.2(4) . . ?
O1 Er1 Cl3 87.9(3) . . ?
O2 Er1 Cl3 107.3(3) . . ?
N2 Er1 Cl3 89.5(3) . . ?
N1 Er1 Cl3 76.2(3) . . ?
O1 Er1 Cl2 85.5(3) . . ?
O2 Er1 Cl2 83.4(3) . . ?
N2 Er1 Cl2 78.4(3) . . ?
N1 Er1 Cl2 101.4(3) . . ?
Cl3 Er1 Cl2 167.33(12) . . ?
O1 Er1 Cl1 78.7(3) . . ?
O2 Er1 Cl1 76.3(3) . . ?
N2 Er1 Cl1 153.7(3) . . ?
N1 Er1 Cl1 141.2(3) . . ?
Cl3 Er1 Cl1 91.35(12) . . ?
Cl2 Er1 Cl1 97.88(12) . . ?
C1 N1 C14 117.9(13) . . ?
C1 N1 Er1 122.2(10) . . ?
C14 N1 Er1 119.1(10) . . ?
C12 N2 C13 117.3(13) . . ?
C12 N2 Er1 122.2(10) . . ?
C13 N2 Er1 120.4(10) . . ?
C6 N3 C5 115.7(14) . . ?
C7 N4 C8 115.2(14) . . ?
C18 N5 C19 122.0(14) . . ?
C18 N5 C20 120.0(13) . . ?
C19 N5 C20 117.9(13) . . ?
C15 N6 C16 118.7(14) . . ?
C15 N6 C17 121.8(13) . . ?
C16 N6 C17 119.3(13) . . ?
C15 O1 Er1 134.6(10) . . ?
C18 O2 Er1 123.1(10) . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         5.582
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.295
####################################################################### 
# 
# 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_Erdppz
_database_code_depnum_ccdc_archive 'CCDC 1439895'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_audit_creation_date             2015-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            Erdppz2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H20 Cl3 Er N8'
_chemical_formula_sum            'C36 H20 Cl3 Er N8'
_chemical_formula_weight         838.21
_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'
Cl Cl 0.1484 0.1585 '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'
Er Er -0.2586 4.9576 '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                   21.540(4)
_cell_length_b                   17.225(3)
_cell_length_c                   19.377(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7189(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6040
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.847781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0874 before and 0.0327 after correction.
The Ratio of minimum to maximum transmission is 0.8478.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43118
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.514
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                5120
_reflns_number_total             6336
_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 v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+10.1131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34)
;
_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
C1 C 0.41977(19) 0.0637(3) 0.0012(2) 0.0342(10) Uani 1 1 d . . . . .
H1 H 0.4388 0.0143 0.0066 0.041 Uiso 1 1 calc R . . . .
C2 C 0.4114(2) 0.0921(3) -0.0650(2) 0.0347(10) Uani 1 1 d . . . . .
H2 H 0.4250 0.0631 -0.1039 0.042 Uiso 1 1 calc R . . . .
C3 C 0.38316(19) 0.1629(2) -0.0734(2) 0.0314(10) Uani 1 1 d . . . . .
H3 H 0.3768 0.1835 -0.1184 0.038 Uiso 1 1 calc R . . . .
C4 C 0.36386(17) 0.2043(2) -0.0153(2) 0.0242(8) Uani 1 1 d . . . . .
C5 C 0.33070(16) 0.2787(2) -0.0214(2) 0.0245(8) Uani 1 1 d . . . . .
C6 C 0.28699(17) 0.3754(2) -0.0859(2) 0.0278(9) Uani 1 1 d . . . . .
C7 C 0.27256(19) 0.4100(2) -0.1509(2) 0.0305(9) Uani 1 1 d . . . . .
H7 H 0.2852 0.3857 -0.1927 0.037 Uiso 1 1 calc R . . . .
C8 C 0.2404(2) 0.4782(3) -0.1525(2) 0.0356(10) Uani 1 1 d . . . . .
H8 H 0.2314 0.5015 -0.1958 0.043 Uiso 1 1 calc R . . . .
C9 C 0.2201(2) 0.5151(3) -0.0914(2) 0.0393(11) Uani 1 1 d . . . . .
H9 H 0.1968 0.5618 -0.0943 0.047 Uiso 1 1 calc R . . . .
C10 C 0.2336(2) 0.4843(3) -0.0287(2) 0.0346(10) Uani 1 1 d . . . . .
H10 H 0.2205 0.5098 0.0123 0.042 Uiso 1 1 calc R . . . .
C11 C 0.26740(18) 0.4135(2) -0.0246(2) 0.0264(8) Uani 1 1 d . . . . .
C12 C 0.31148(17) 0.3170(2) 0.04050(19) 0.0231(8) Uani 1 1 d . . . . .
C13 C 0.32588(16) 0.2848(2) 0.10737(19) 0.0222(8) Uani 1 1 d . . . . .
C14 C 0.30796(17) 0.3225(2) 0.1683(2) 0.0259(9) Uani 1 1 d . . . . .
H14 H 0.2851 0.3697 0.1668 0.031 Uiso 1 1 calc R . . . .
C15 C 0.32418(17) 0.2897(2) 0.2302(2) 0.0256(9) Uani 1 1 d . . . . .
H15 H 0.3122 0.3135 0.2724 0.031 Uiso 1 1 calc R . . . .
C16 C 0.35826(18) 0.2215(2) 0.2307(2) 0.0263(9) Uani 1 1 d . . . . .
H16 H 0.3697 0.2001 0.2741 0.032 Uiso 1 1 calc R . . . .
C17 C 0.35895(17) 0.2148(2) 0.11237(19) 0.0226(8) Uani 1 1 d . . . . .
C18 C 0.37588(17) 0.1726(2) 0.0498(2) 0.0248(9) Uani 1 1 d . . . . .
C19 C 0.5013(2) 0.1796(3) 0.2756(3) 0.0412(11) Uani 1 1 d . . . . .
H19 H 0.5127 0.1979 0.2312 0.049 Uiso 1 1 calc R . . . .
C20 C 0.5208(2) 0.2211(3) 0.3332(3) 0.0466(13) Uani 1 1 d . . . . .
H20 H 0.5451 0.2668 0.3279 0.056 Uiso 1 1 calc R . . . .
C21 C 0.5046(2) 0.1956(3) 0.3972(3) 0.0443(12) Uani 1 1 d . . . . .
H21 H 0.5166 0.2242 0.4370 0.053 Uiso 1 1 calc R . . . .
C22 C 0.4705(2) 0.1273(3) 0.4040(2) 0.0373(11) Uani 1 1 d . . . . .
C23 C 0.4536(2) 0.0963(3) 0.4710(2) 0.0395(11) Uani 1 1 d . . . . .
C24 C 0.4544(2) 0.1042(3) 0.5884(3) 0.0481(13) Uani 1 1 d . . . . .
C25 C 0.4725(2) 0.1424(4) 0.6505(3) 0.0589(17) Uani 1 1 d . . . . .
H25 H 0.4949 0.1898 0.6487 0.071 Uiso 1 1 calc R . . . .
C26 C 0.4575(3) 0.1102(4) 0.7123(3) 0.0668(19) Uani 1 1 d . . . . .
H26 H 0.4695 0.1360 0.7535 0.080 Uiso 1 1 calc R . . . .
C27 C 0.4247(3) 0.0403(4) 0.7169(3) 0.064(2) Uani 1 1 d . . . . .
H27 H 0.4151 0.0192 0.7609 0.077 Uiso 1 1 calc R . . . .
C28 C 0.4063(3) 0.0020(4) 0.6586(3) 0.0571(16) Uani 1 1 d . . . . .
H28 H 0.3837 -0.0452 0.6619 0.069 Uiso 1 1 calc R . . . .
C29 C 0.4214(2) 0.0336(3) 0.5926(2) 0.0482(14) Uani 1 1 d . . . . .
C30 C 0.42103(19) 0.0262(3) 0.4761(2) 0.0365(11) Uani 1 1 d . . . . .
C31 C 0.4037(2) -0.0167(3) 0.4114(2) 0.0367(11) Uani 1 1 d . . . . .
C32 C 0.3734(2) -0.0882(3) 0.4123(2) 0.0420(11) Uani 1 1 d . . . . .
H32 H 0.3626 -0.1119 0.4549 0.050 Uiso 1 1 calc R . . . .
C33 C 0.3592(2) -0.1241(3) 0.3510(2) 0.0415(11) Uani 1 1 d . . . . .
H33 H 0.3386 -0.1729 0.3505 0.050 Uiso 1 1 calc R . . . .
C34 C 0.3756(2) -0.0875(3) 0.2894(2) 0.0354(10) Uani 1 1 d . . . . .
H34 H 0.3655 -0.1124 0.2472 0.043 Uiso 1 1 calc R . . . .
C35 C 0.41922(19) 0.0148(3) 0.3477(2) 0.0302(9) Uani 1 1 d . . . . .
C36 C 0.4530(2) 0.0884(2) 0.3439(2) 0.0315(10) Uani 1 1 d . . . . .
Cl1 Cl 0.44038(5) -0.08609(6) 0.12652(6) 0.0377(3) Uani 1 1 d . . . . .
Cl2 Cl 0.53309(5) 0.08848(7) 0.13311(6) 0.0416(3) Uani 1 1 d . . . . .
Cl3 Cl 0.30313(5) 0.02394(6) 0.17394(5) 0.0317(2) Uani 1 1 d . . . . .
Er1 Er 0.42202(2) 0.05042(2) 0.17539(2) 0.02796(8) Uani 1 1 d . . . . .
N1 N 0.40253(15) 0.10213(19) 0.05798(17) 0.0280(8) Uani 1 1 d . . . . .
N2 N 0.37593(15) 0.18418(19) 0.17362(16) 0.0258(7) Uani 1 1 d . . . . .
N3 N 0.31885(14) 0.30722(19) -0.08387(16) 0.0254(7) Uani 1 1 d . . . . .
N4 N 0.28011(14) 0.38402(19) 0.03841(17) 0.0274(7) Uani 1 1 d . . . . .
N5 N 0.40484(16) -0.0196(2) 0.28701(18) 0.0303(8) Uani 1 1 d . . . . .
N6 N 0.46694(16) 0.11470(19) 0.28009(18) 0.0328(8) Uani 1 1 d . . . . .
N7 N 0.40446(19) -0.0072(2) 0.5352(2) 0.0452(10) Uani 1 1 d . . . . .
N8 N 0.46998(17) 0.1351(2) 0.5272(2) 0.0446(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9500 . ?
C1 C2 1.385(6) . ?
C1 N1 1.336(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(5) . ?
C4 C5 1.472(5) . ?
C4 C18 1.398(5) . ?
C5 C12 1.431(5) . ?
C5 N3 1.331(5) . ?
C6 C7 1.428(6) . ?
C6 C11 1.421(6) . ?
C6 N3 1.361(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.414(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.358(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.422(6) . ?
C11 N4 1.351(5) . ?
C12 C13 1.443(5) . ?
C12 N4 1.338(5) . ?
C13 C14 1.402(5) . ?
C13 C17 1.404(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9500 . ?
C16 N2 1.335(5) . ?
C17 C18 1.460(5) . ?
C17 N2 1.349(5) . ?
C18 N1 1.352(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(6) . ?
C19 N6 1.343(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.361(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(7) . ?
C22 C23 1.451(7) . ?
C22 C36 1.395(6) . ?
C23 C30 1.400(7) . ?
C23 N8 1.326(6) . ?
C24 C25 1.426(7) . ?
C24 C29 1.411(8) . ?
C24 N8 1.343(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.357(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.426(8) . ?
C29 N7 1.365(6) . ?
C30 C31 1.501(6) . ?
C30 N7 1.331(6) . ?
C31 C32 1.395(7) . ?
C31 C35 1.389(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(6) . ?
C34 H34 0.9500 . ?
C34 N5 1.330(6) . ?
C35 C36 1.464(6) . ?
C35 N5 1.352(5) . ?
C36 N6 1.351(6) . ?
Cl1 Er1 2.5655(11) . ?
Cl2 Er1 2.6124(12) . ?
Cl3 Er1 2.6014(11) . ?
Er1 N1 2.479(3) . ?
Er1 N2 2.509(3) . ?
Er1 N5 2.503(3) . ?
Er1 N6 2.506(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
C2 C1 H1 118.2 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 121.6(4) . . ?
C3 C4 C18 118.3(4) . . ?
C18 C4 C5 120.1(3) . . ?
C12 C5 C4 118.3(3) . . ?
N3 C5 C4 119.2(4) . . ?
N3 C5 C12 122.5(4) . . ?
C11 C6 C7 118.7(4) . . ?
N3 C6 C7 119.7(4) . . ?
N3 C6 C11 121.6(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 C10 120.2(4) . . ?
N4 C11 C6 121.4(4) . . ?
N4 C11 C10 118.4(4) . . ?
C5 C12 C13 120.9(3) . . ?
N4 C12 C5 121.3(3) . . ?
N4 C12 C13 117.9(3) . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 C17 118.7(3) . . ?
C17 C13 C12 120.1(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(4) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 118.2 . . ?
N2 C16 C15 123.6(4) . . ?
N2 C16 H16 118.2 . . ?
C13 C17 C18 119.8(3) . . ?
N2 C17 C13 122.3(3) . . ?
N2 C17 C18 117.9(3) . . ?
C4 C18 C17 120.6(3) . . ?
N1 C18 C4 122.3(4) . . ?
N1 C18 C17 117.1(3) . . ?
C20 C19 H19 118.6 . . ?
N6 C19 H19 118.6 . . ?
N6 C19 C20 122.8(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(5) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 121.9(4) . . ?
C21 C22 C36 118.0(4) . . ?
C36 C22 C23 120.2(4) . . ?
C30 C23 C22 120.4(4) . . ?
N8 C23 C22 118.8(5) . . ?
N8 C23 C30 120.8(5) . . ?
C29 C24 C25 119.1(5) . . ?
N8 C24 C25 119.6(6) . . ?
N8 C24 C29 121.3(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(6) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.9(5) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(7) . . ?
C29 C28 H28 120.3 . . ?
C24 C29 C28 119.6(5) . . ?
N7 C29 C24 122.1(5) . . ?
N7 C29 C28 118.3(6) . . ?
C23 C30 C31 119.4(4) . . ?
N7 C30 C23 124.6(4) . . ?
N7 C30 C31 116.0(4) . . ?
C32 C31 C30 122.7(4) . . ?
C35 C31 C30 119.3(4) . . ?
C35 C31 C32 117.9(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.6(5) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 118.4 . . ?
N5 C34 C33 123.3(4) . . ?
N5 C34 H34 118.4 . . ?
C31 C35 C36 120.1(4) . . ?
N5 C35 C31 123.2(4) . . ?
N5 C35 C36 116.7(4) . . ?
C22 C36 C35 120.6(4) . . ?
N6 C36 C22 122.9(4) . . ?
N6 C36 C35 116.5(4) . . ?
Cl1 Er1 Cl2 88.46(4) . . ?
Cl1 Er1 Cl3 89.26(4) . . ?
Cl3 Er1 Cl2 160.41(3) . . ?
N1 Er1 Cl1 90.95(8) . . ?
N1 Er1 Cl2 77.12(8) . . ?
N1 Er1 Cl3 83.47(8) . . ?
N1 Er1 N2 65.83(10) . . ?
N1 Er1 N5 160.19(11) . . ?
N1 Er1 N6 130.52(11) . . ?
N2 Er1 Cl1 153.84(8) . . ?
N2 Er1 Cl2 97.33(8) . . ?
N2 Er1 Cl3 76.78(8) . . ?
N5 Er1 Cl1 84.29(8) . . ?
N5 Er1 Cl2 121.81(8) . . ?
N5 Er1 Cl3 77.26(8) . . ?
N5 Er1 N2 113.29(11) . . ?
N5 Er1 N6 64.55(12) . . ?
N6 Er1 Cl1 130.12(8) . . ?
N6 Er1 Cl2 77.84(9) . . ?
N6 Er1 Cl3 117.80(9) . . ?
N6 Er1 N2 76.00(10) . . ?
C1 N1 C18 117.8(4) . . ?
C1 N1 Er1 122.0(3) . . ?
C18 N1 Er1 120.1(3) . . ?
C16 N2 C17 117.6(3) . . ?
C16 N2 Er1 122.9(3) . . ?
C17 N2 Er1 118.6(2) . . ?
C5 N3 C6 116.2(3) . . ?
C12 N4 C11 117.0(3) . . ?
C34 N5 C35 117.5(4) . . ?
C34 N5 Er1 121.6(3) . . ?
C35 N5 Er1 120.5(3) . . ?
C19 N6 C36 117.4(4) . . ?
C19 N6 Er1 121.9(3) . . ?
C36 N6 Er1 120.5(3) . . ?
C30 N7 C29 114.0(5) . . ?
C23 N8 C24 117.3(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
C1 C2 C3 C4 0.2(6) . . . . ?
C2 C1 N1 C18 -0.4(6) . . . . ?
C2 C1 N1 Er1 -177.8(3) . . . . ?
C2 C3 C4 C5 -177.1(4) . . . . ?
C2 C3 C4 C18 1.9(6) . . . . ?
C3 C4 C5 C12 179.0(4) . . . . ?
C3 C4 C5 N3 0.0(5) . . . . ?
C3 C4 C18 C17 177.6(3) . . . . ?
C3 C4 C18 N1 -3.4(6) . . . . ?
C4 C5 C12 C13 1.9(5) . . . . ?
C4 C5 C12 N4 -178.7(3) . . . . ?
C4 C5 N3 C6 178.7(3) . . . . ?
C4 C18 N1 C1 2.6(6) . . . . ?
C4 C18 N1 Er1 -179.9(3) . . . . ?
C5 C4 C18 C17 -3.5(5) . . . . ?
C5 C4 C18 N1 175.6(3) . . . . ?
C5 C12 C13 C14 179.1(3) . . . . ?
C5 C12 C13 C17 -0.2(5) . . . . ?
C5 C12 N4 C11 0.1(5) . . . . ?
C6 C7 C8 C9 -1.0(7) . . . . ?
C6 C11 N4 C12 -0.5(5) . . . . ?
C7 C6 C11 C10 0.6(6) . . . . ?
C7 C6 C11 N4 -179.4(4) . . . . ?
C7 C6 N3 C5 179.8(3) . . . . ?
C7 C8 C9 C10 1.7(7) . . . . ?
C8 C9 C10 C11 -1.2(7) . . . . ?
C9 C10 C11 C6 0.1(6) . . . . ?
C9 C10 C11 N4 -179.9(4) . . . . ?
C10 C11 N4 C12 179.4(4) . . . . ?
C11 C6 C7 C8 -0.2(6) . . . . ?
C11 C6 N3 C5 -0.2(5) . . . . ?
C12 C5 N3 C6 -0.2(5) . . . . ?
C12 C13 C14 C15 -178.7(3) . . . . ?
C12 C13 C17 C18 -3.2(5) . . . . ?
C12 C13 C17 N2 176.9(3) . . . . ?
C13 C12 N4 C11 179.6(3) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C13 C17 C18 C4 5.1(5) . . . . ?
C13 C17 C18 N1 -174.0(3) . . . . ?
C13 C17 N2 C16 2.3(5) . . . . ?
C13 C17 N2 Er1 171.9(3) . . . . ?
C14 C13 C17 C18 177.4(3) . . . . ?
C14 C13 C17 N2 -2.4(5) . . . . ?
C14 C15 C16 N2 -1.1(6) . . . . ?
C15 C16 N2 C17 -0.6(6) . . . . ?
C15 C16 N2 Er1 -169.6(3) . . . . ?
C17 C13 C14 C15 0.7(5) . . . . ?
C17 C18 N1 C1 -178.3(3) . . . . ?
C17 C18 N1 Er1 -0.8(4) . . . . ?
C18 C4 C5 C12 0.0(5) . . . . ?
C18 C4 C5 N3 -178.9(3) . . . . ?
C18 C17 N2 C16 -177.5(3) . . . . ?
C18 C17 N2 Er1 -8.0(4) . . . . ?
C19 C20 C21 C22 1.9(7) . . . . ?
C20 C19 N6 C36 -2.1(6) . . . . ?
C20 C19 N6 Er1 172.5(3) . . . . ?
C20 C21 C22 C23 178.2(4) . . . . ?
C20 C21 C22 C36 -1.4(6) . . . . ?
C21 C22 C23 C30 -177.9(4) . . . . ?
C21 C22 C23 N8 1.5(6) . . . . ?
C21 C22 C36 C35 177.6(4) . . . . ?
C21 C22 C36 N6 -0.9(6) . . . . ?
C22 C23 C30 C31 -0.1(6) . . . . ?
C22 C23 C30 N7 178.9(4) . . . . ?
C22 C23 N8 C24 -179.0(4) . . . . ?
C22 C36 N6 C19 2.6(6) . . . . ?
C22 C36 N6 Er1 -172.1(3) . . . . ?
C23 C22 C36 C35 -2.0(6) . . . . ?
C23 C22 C36 N6 179.5(4) . . . . ?
C23 C30 C31 C32 177.6(4) . . . . ?
C23 C30 C31 C35 -1.2(6) . . . . ?
C23 C30 N7 C29 0.7(6) . . . . ?
C24 C25 C26 C27 0.2(7) . . . . ?
C24 C29 N7 C30 -0.9(6) . . . . ?
C25 C24 C29 C28 0.6(7) . . . . ?
C25 C24 C29 N7 -177.8(4) . . . . ?
C25 C24 N8 C23 178.1(4) . . . . ?
C25 C26 C27 C28 -0.4(8) . . . . ?
C26 C27 C28 C29 0.7(7) . . . . ?
C27 C28 C29 C24 -0.8(7) . . . . ?
C27 C28 C29 N7 177.6(4) . . . . ?
C28 C29 N7 C30 -179.3(4) . . . . ?
C29 C24 C25 C26 -0.3(7) . . . . ?
C29 C24 N8 C23 -0.5(6) . . . . ?
C30 C23 N8 C24 0.3(6) . . . . ?
C30 C31 C32 C33 -179.8(4) . . . . ?
C30 C31 C35 C36 0.9(6) . . . . ?
C30 C31 C35 N5 -179.3(4) . . . . ?
C31 C30 N7 C29 179.7(4) . . . . ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C31 C35 C36 C22 0.7(6) . . . . ?
C31 C35 C36 N6 179.3(4) . . . . ?
C31 C35 N5 C34 -1.5(6) . . . . ?
C31 C35 N5 Er1 171.6(3) . . . . ?
C32 C31 C35 C36 -177.9(4) . . . . ?
C32 C31 C35 N5 1.8(6) . . . . ?
C32 C33 C34 N5 0.4(7) . . . . ?
C33 C34 N5 C35 0.3(6) . . . . ?
C33 C34 N5 Er1 -172.7(3) . . . . ?
C35 C31 C32 C33 -0.9(6) . . . . ?
C35 C36 N6 C19 -175.9(4) . . . . ?
C35 C36 N6 Er1 9.3(5) . . . . ?
C36 C22 C23 C30 1.7(6) . . . . ?
C36 C22 C23 N8 -178.9(4) . . . . ?
C36 C35 N5 C34 178.3(4) . . . . ?
C36 C35 N5 Er1 -8.6(5) . . . . ?
N1 C1 C2 C3 -1.0(7) . . . . ?
N2 C17 C18 C4 -175.0(3) . . . . ?
N2 C17 C18 N1 5.9(5) . . . . ?
N3 C5 C12 C13 -179.2(3) . . . . ?
N3 C5 C12 N4 0.3(6) . . . . ?
N3 C6 C7 C8 179.8(4) . . . . ?
N3 C6 C11 C10 -179.3(4) . . . . ?
N3 C6 C11 N4 0.6(6) . . . . ?
N4 C12 C13 C14 -0.4(5) . . . . ?
N4 C12 C13 C17 -179.7(3) . . . . ?
N5 C35 C36 C22 -179.1(4) . . . . ?
N5 C35 C36 N6 -0.5(5) . . . . ?
N6 C19 C20 C21 -0.1(7) . . . . ?
N7 C30 C31 C32 -1.5(6) . . . . ?
N7 C30 C31 C35 179.7(4) . . . . ?
N8 C23 C30 C31 -179.4(4) . . . . ?
N8 C23 C30 N7 -0.5(6) . . . . ?
N8 C24 C25 C26 -179.0(4) . . . . ?
N8 C24 C29 C28 179.2(4) . . . . ?
N8 C24 C29 N7 0.9(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.250 -0.441 771.9 178.1 ?
2 0.250 0.750 -0.268 771.9 179.8 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
