# 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_L1
_database_code_depnum_ccdc_archive 'CCDC 1482928'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-08-18 downloaded from the CCDC.
;
_audit_creation_date             2015-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C24 H22 N4), 2(C Cl0.5)'
_chemical_formula_sum            'C50 H44 Cl N8'
_chemical_formula_weight         792.38
_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'
N N 0.0061 0.0033 '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'

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

_cell_length_a                   12.546(3)
_cell_length_b                   14.922(3)
_cell_length_c                   12.355(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.52(3)
_cell_angle_gamma                90.00
_cell_volume                     2032.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6022
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4819
_cell_measurement_theta_min      1.9033
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12934
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.85
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.0598
	          2theta: -19.9630
scan:
	Number of images: 240
	           Slice: -110.0000 - 10.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0598
	          2theta: -19.9630
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             4796
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0337
_diffrn_orient_matrix_UB_12      -0.0594
_diffrn_orient_matrix_UB_13      -0.0618
_diffrn_orient_matrix_UB_21      0.0020
_diffrn_orient_matrix_UB_22      0.0488
_diffrn_orient_matrix_UB_23      -0.0459
_diffrn_orient_matrix_UB_31      0.0900
_diffrn_orient_matrix_UB_32      -0.0096
_diffrn_orient_matrix_UB_33      -0.0062
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4344
_reflns_number_total             4608
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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    
;
????
;
_refine_diff_density_max         1.805
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0962
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1287P)²+2.9378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2552
_refine_ls_wR_factor_ref         0.2591
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C15(H15A,H15B), C18(H18A,H18B), C24(H24A,H24B), C1AA(H1AA,H1AB)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C16(H16), C17(H17), C19(H19), C21(H21), C22(H22), C23(H23),
 C25(H25), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
N1 N 0.1960(2) 0.25744(16) 0.3937(2) 0.0267(5) Uani 1 d . . .
N2 N 0.5127(2) 0.14956(16) 0.3343(2) 0.0264(5) Uani 1 d . . .
N3 N 0.4578(2) 0.23830(15) 0.5050(2) 0.0240(5) Uani 1 d . . .
N4 N 0.4009(2) 0.08534(16) 0.1104(2) 0.0285(5) Uani 1 d . . .
C5 C 0.5783(2) 0.22293(17) 0.5331(2) 0.0246(5) Uani 1 d . . .
C6 C 0.3486(3) 0.06635(17) 0.1809(2) 0.0248(6) Uani 1 d . . .
C8 C 0.2500(3) 0.19824(18) 0.5952(2) 0.0261(6) Uani 1 d . . .
C9 C 0.2667(2) 0.20595(18) 0.4914(2) 0.0240(5) Uani 1 d . . .
C10 C 0.4536(3) 0.1238(2) 0.7122(3) 0.0318(6) Uani 1 d . . .
H10A H 0.4974 0.0791 0.7749 0.038 Uiso 1 calc . . R
H10B H 0.5016 0.1783 0.7343 0.038 Uiso 1 calc . . R
C11 C 0.3332(2) 0.11669(17) 0.3615(2) 0.0241(5) Uani 1 d . . .
C12 C 0.3743(2) 0.16191(17) 0.4855(2) 0.0234(5) Uani 1 d . . .
C13 C 0.1051(3) 0.3020(2) 0.3971(3) 0.0315(6) Uani 1 d . . .
H13 H 0.0560 0.3380 0.3301 0.038 Uiso 1 calc . . R
C14 C 0.3982(2) 0.11307(17) 0.3013(2) 0.0235(5) Uani 1 d . . .
C15 C 0.2096(3) -0.0160(2) 0.2373(3) 0.0343(7) Uani 1 d . . .
H15A H 0.2590 -0.0621 0.2948 0.041 Uiso 1 calc . . R
H15B H 0.1270 -0.0382 0.1927 0.041 Uiso 1 calc . . R
C16 C 0.7245(3) 0.1719(2) 0.4719(3) 0.0316(6) Uani 1 d . . .
H16 H 0.7417 0.1419 0.4161 0.038 Uiso 1 calc . . R
C17 C 0.7939(3) 0.2505(2) 0.6631(3) 0.0353(7) Uani 1 d . . .
H17 H 0.8565 0.2748 0.7345 0.042 Uiso 1 calc . . R
C18 C 0.3324(3) 0.1421(2) 0.7061(3) 0.0323(6) Uani 1 d . . .
H18A H 0.3455 0.1731 0.7805 0.039 Uiso 1 calc . . R
H18B H 0.2928 0.0856 0.7028 0.039 Uiso 1 calc . . R
C19 C 0.8187(3) 0.2080(2) 0.5778(3) 0.0364(7) Uani 1 d . . .
H19 H 0.8982 0.2038 0.5916 0.044 Uiso 1 calc . . R
C20 C 0.6038(2) 0.17977(18) 0.4474(2) 0.0253(6) Uani 1 d . . .
C21 C 0.2715(3) -0.0224(2) -0.0363(3) 0.0408(8) Uani 1 d . . .
H21 H 0.2462 -0.0517 -0.1111 0.049 Uiso 1 calc . . R
C22 C 0.6758(3) 0.25629(19) 0.6410(3) 0.0309(6) Uani 1 d . . .
H22 H 0.6601 0.2833 0.6998 0.037 Uiso 1 calc . . R
C23 C 0.1538(3) 0.2451(2) 0.5944(3) 0.0317(6) Uani 1 d . . .
H23 H 0.1391 0.2412 0.6612 0.038 Uiso 1 calc . . R
C24 C 0.4346(3) 0.09023(18) 0.5877(3) 0.0280(6) Uani 1 d . . .
H24A H 0.3838 0.0371 0.5647 0.034 Uiso 1 calc . . R
H24B H 0.5123 0.0735 0.5947 0.034 Uiso 1 calc . . R
C25 C 0.2198(3) -0.0422(2) 0.0377(3) 0.0408(8) Uani 1 d . . .
H25 H 0.1600 -0.0860 0.0134 0.049 Uiso 1 calc . . R
C26 C 0.0801(3) 0.2976(2) 0.4940(3) 0.0360(7) Uani 1 d . . .
H26 H 0.0153 0.3292 0.4920 0.043 Uiso 1 calc . . R
C27 C 0.3613(3) 0.0415(2) 0.0031(3) 0.0337(7) Uani 1 d . . .
H27 H 0.3960 0.0549 -0.0467 0.040 Uiso 1 calc . . R
C1AA C 0.2123(3) 0.0682(2) 0.3080(3) 0.0305(6) Uani 1 d . . .
H1AA H 0.1487 0.1086 0.2532 0.037 Uiso 1 calc . . R
H1AB H 0.1954 0.0521 0.3743 0.037 Uiso 1 calc . . R
C2AA C 0.2566(3) 0.00293(19) 0.1478(3) 0.0300(6) Uani 1 d . . .
C0AA C 0.0541(3) 0.5022(3) 0.1426(3) 0.0417(8) Uiso 1 d . . .
Cl1 Cl 0.0476(3) 0.5533(2) 0.1127(3) 0.0754(7) Uiso 0.50 d . . .
H3 H 0.452(3) 0.276(2) 0.554(3) 0.031(9) Uiso 1 d . . .
H2 H 0.538(3) 0.137(3) 0.273(3) 0.040(10) Uiso 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
N1 C9 1.346(3) . ?
N1 C13 1.338(4) . ?
N2 C14 1.403(3) . ?
N2 C20 1.392(4) . ?
N3 C5 1.399(3) . ?
N3 C12 1.488(3) . ?
N4 C6 1.348(4) . ?
N4 C27 1.343(4) . ?
C5 C20 1.401(4) . ?
C5 C22 1.402(4) . ?
C6 C14 1.484(4) . ?
C6 C2AA 1.394(4) . ?
C8 C9 1.399(4) . ?
C8 C18 1.515(4) . ?
C8 C23 1.391(4) . ?
C9 C12 1.534(4) . ?
C10 C18 1.511(4) . ?
C10 C24 1.524(4) . ?
C11 C12 1.520(4) . ?
C11 C14 1.342(4) . ?
C11 C1AA 1.518(4) . ?
C12 C24 1.549(4) . ?
C13 C26 1.376(4) . ?
C15 C1AA 1.522(4) . ?
C15 C2AA 1.507(4) . ?
C16 C19 1.387(4) . ?
C16 C20 1.400(4) . ?
C17 C19 1.385(5) . ?
C17 C22 1.376(4) . ?
C21 C25 1.383(5) . ?
C21 C27 1.374(5) . ?
C23 C26 1.383(4) . ?
C25 C2AA 1.385(4) . ?
C0AA Cl1 0.834(4) . ?

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
C13 N1 C9 117.6(2) . . ?
C20 N2 C14 130.8(2) . . ?
C5 N3 C12 120.6(2) . . ?
C27 N4 C6 118.1(3) . . ?
N3 C5 C20 119.9(2) . . ?
N3 C5 C22 121.8(3) . . ?
C20 C5 C22 118.1(3) . . ?
N4 C6 C14 116.7(2) . . ?
N4 C6 C2AA 122.9(3) . . ?
C2AA C6 C14 120.3(2) . . ?
C9 C8 C18 122.6(3) . . ?
C23 C8 C9 117.5(3) . . ?
C23 C8 C18 119.9(2) . . ?
N1 C9 C8 123.1(3) . . ?
N1 C9 C12 114.8(2) . . ?
C8 C9 C12 121.9(2) . . ?
C18 C10 C24 109.9(2) . . ?
C14 C11 C12 124.9(2) . . ?
C14 C11 C1AA 119.0(2) . . ?
C1AA C11 C12 116.0(2) . . ?
N3 C12 C9 103.4(2) . . ?
N3 C12 C11 112.1(2) . . ?
N3 C12 C24 111.4(2) . . ?
C9 C12 C24 110.8(2) . . ?
C11 C12 C9 110.8(2) . . ?
C11 C12 C24 108.3(2) . . ?
N1 C13 C26 123.7(3) . . ?
N2 C14 C6 110.8(2) . . ?
C11 C14 N2 129.2(3) . . ?
C11 C14 C6 120.0(2) . . ?
C2AA C15 C1AA 110.9(2) . . ?
C19 C16 C20 121.2(3) . . ?
C22 C17 C19 119.3(3) . . ?
C10 C18 C8 112.3(2) . . ?
C17 C19 C16 119.7(3) . . ?
N2 C20 C5 122.2(2) . . ?
N2 C20 C16 118.3(2) . . ?
C16 C20 C5 119.3(3) . . ?
C27 C21 C25 118.5(3) . . ?
C17 C22 C5 122.3(3) . . ?
C26 C23 C8 119.8(3) . . ?
C10 C24 C12 112.1(2) . . ?
C21 C25 C2AA 120.3(3) . . ?
C13 C26 C23 118.4(3) . . ?
N4 C27 C21 122.8(3) . . ?
C11 C1AA C15 112.8(2) . . ?
C6 C2AA C15 118.1(2) . . ?
C25 C2AA C6 117.4(3) . . ?
C25 C2AA C15 124.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L3
_database_code_depnum_ccdc_archive 'CCDC 1482929'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-08-18 downloaded from the CCDC.
;
_audit_creation_date             2016-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H20 Cl2 N4'
_chemical_formula_sum            'C24 H20 Cl2 N4'
_chemical_formula_weight         435.34
_chemical_absolute_configuration ad
_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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, -z+1/2'
7 '-y+1/2, -x+1/2, z+1/2'
8 'y+1/2, x+1/2, z+1/2'

_cell_length_a                   19.070(3)
_cell_length_b                   19.070(3)
_cell_length_c                   12.810(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4658.5(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16028
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4718
_cell_measurement_theta_min      1.5099
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31184
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.39
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0271
	          2theta: -20.0690
scan:
	Number of images: 240
	           Slice: -80.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.0271
	          2theta: -20.0690
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_number_total             3083
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0228
_diffrn_orient_matrix_UB_12      -0.0130
_diffrn_orient_matrix_UB_13      -0.0454
_diffrn_orient_matrix_UB_21      0.0469
_diffrn_orient_matrix_UB_22      -0.0122
_diffrn_orient_matrix_UB_23      -0.0201
_diffrn_orient_matrix_UB_31      -0.0084
_diffrn_orient_matrix_UB_32      -0.0734
_diffrn_orient_matrix_UB_33      0.0252
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5257
_reflns_number_total             5327
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0590P)²+1.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1085
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C24(H24), C21(H21), C8(H8), C22(H22), C9(H9), C16(H16), C17(H17),
 C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cl2 Cl 0.44198(3) 0.31322(4) 0.09786(4) 0.06237(18) Uani 1 d . . .
Cl1 Cl 0.40352(5) -0.02690(3) -0.38905(5) 0.0805(3) Uani 1 d . . .
N3 N 0.39173(10) 0.10310(8) -0.44586(12) 0.0411(3) Uani 1 d . . .
N1 N 0.29860(8) 0.22406(8) -0.43736(12) 0.0363(3) Uani 1 d . . .
H1 H 0.2919 0.1915 -0.3920 0.044 Uiso 1 d . . R
C2 C 0.42107(9) 0.23989(9) -0.37367(14) 0.0347(4) Uani 1 d . . .
C19 C 0.26391(9) 0.28615(9) -0.40819(14) 0.0350(3) Uani 1 d . . .
N4 N 0.42966(9) 0.28938(8) -0.10129(12) 0.0397(3) Uani 1 d . . .
N2 N 0.33625(8) 0.29355(9) -0.25142(12) 0.0392(3) Uani 1 d . . .
H2 H 0.3279 0.2928 -0.1855 0.047 Uiso 1 calc . . R
C12 C 0.35659(11) 0.27037(11) -0.65449(15) 0.0420(4) Uani 1 d . . .
H12A H 0.3066 0.2622 -0.6480 0.050 Uiso 1 calc . . R
H12B H 0.3635 0.3100 -0.7009 0.050 Uiso 1 calc . . R
C10 C 0.47690(12) 0.29746(11) -0.02600(15) 0.0450(4) Uani 1 d . . .
C1 C 0.37398(9) 0.22823(9) -0.46745(13) 0.0325(3) Uani 1 d . . .
C6 C 0.54834(10) 0.26375(12) -0.33188(16) 0.0446(4) Uani 1 d . . .
H6A H 0.5947 0.2429 -0.3344 0.054 Uiso 1 calc . . R
H6B H 0.5504 0.3089 -0.3666 0.054 Uiso 1 calc . . R
C20 C 0.28241(10) 0.31933(9) -0.31459(14) 0.0360(4) Uani 1 d . . .
C18 C 0.40012(13) 0.03979(10) -0.48282(16) 0.0483(5) Uani 1 d . . .
C24 C 0.20891(10) 0.31321(12) -0.46639(16) 0.0433(4) Uani 1 d . . .
H24 H 0.1977 0.2927 -0.5301 0.052 Uiso 1 calc . . R
C21 C 0.24301(11) 0.37695(11) -0.28049(17) 0.0450(4) Uani 1 d . . .
H21 H 0.2547 0.3988 -0.2180 0.054 Uiso 1 calc . . R
C7 C 0.49667(10) 0.21666(11) -0.38807(16) 0.0419(4) Uani 1 d . . .
H7A H 0.5018 0.1691 -0.3622 0.050 Uiso 1 calc . . R
H7B H 0.5077 0.2163 -0.4620 0.050 Uiso 1 calc . . R
C14 C 0.39423(10) 0.14606(9) -0.62276(14) 0.0362(4) Uani 1 d . . .
C8 C 0.57293(11) 0.28270(12) -0.13855(17) 0.0486(5) Uani 1 d . . .
H8 H 0.6209 0.2802 -0.1507 0.058 Uiso 1 calc . . R
C15 C 0.38899(9) 0.15639(9) -0.51548(13) 0.0345(4) Uani 1 d . . .
C13 C 0.39155(11) 0.20596(10) -0.69982(14) 0.0408(4) Uani 1 d . . .
H13A H 0.3660 0.1911 -0.7615 0.049 Uiso 1 calc . . R
H13B H 0.4389 0.2178 -0.7210 0.049 Uiso 1 calc . . R
C11 C 0.38749(10) 0.28695(10) -0.54757(14) 0.0384(4) Uani 1 d . . .
H11A H 0.3672 0.3303 -0.5219 0.046 Uiso 1 calc . . R
H11B H 0.4376 0.2940 -0.5546 0.046 Uiso 1 calc . . R
C4 C 0.45454(9) 0.27711(9) -0.19803(14) 0.0351(4) Uani 1 d . . .
C22 C 0.18713(11) 0.40186(12) -0.33807(19) 0.0504(5) Uani 1 d . . .
H22 H 0.1610 0.4397 -0.3141 0.060 Uiso 1 calc . . R
C9 C 0.54832(12) 0.29523(13) -0.03884(18) 0.0526(5) Uani 1 d . . .
H9 H 0.5788 0.3018 0.0170 0.063 Uiso 1 calc . . R
C16 C 0.40382(11) 0.07739(11) -0.65745(15) 0.0440(4) Uani 1 d . . .
H16 H 0.4083 0.0686 -0.7285 0.053 Uiso 1 calc . . R
C17 C 0.40674(14) 0.02303(10) -0.58839(17) 0.0513(5) Uani 1 d . . .
H17 H 0.4128 -0.0230 -0.6106 0.062 Uiso 1 calc . . R
C5 C 0.52664(10) 0.27387(10) -0.22011(15) 0.0394(4) Uani 1 d . . .
C3 C 0.40179(9) 0.26884(9) -0.28205(13) 0.0334(3) Uani 1 d . . .
C23 C 0.17047(11) 0.36993(13) -0.43169(18) 0.0511(5) Uani 1 d . . .
H23 H 0.1333 0.3867 -0.4714 0.061 Uiso 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
Cl2 C10 1.747(2) . ?
Cl1 C18 1.750(2) . ?
N3 C18 1.307(2) . ?
N3 C15 1.353(2) . ?
N1 C19 1.407(2) . ?
N1 C1 1.490(2) . ?
C2 C1 1.516(2) . ?
C2 C7 1.519(3) . ?
C2 C3 1.348(2) . ?
C19 C20 1.401(3) . ?
C19 C24 1.386(3) . ?
N4 C10 1.329(3) . ?
N4 C4 1.348(2) . ?
N2 C20 1.397(2) . ?
N2 C3 1.392(2) . ?
C12 C13 1.513(3) . ?
C12 C11 1.524(3) . ?
C10 C9 1.372(3) . ?
C1 C15 1.529(2) . ?
C1 C11 1.541(3) . ?
C6 C7 1.515(3) . ?
C6 C5 1.503(3) . ?
C20 C21 1.401(3) . ?
C18 C17 1.395(3) . ?
C24 C23 1.380(3) . ?
C21 C22 1.380(3) . ?
C14 C15 1.392(2) . ?
C14 C13 1.511(3) . ?
C14 C16 1.395(3) . ?
C8 C9 1.382(3) . ?
C8 C5 1.378(3) . ?
C4 C5 1.405(3) . ?
C4 C3 1.482(2) . ?
C22 C23 1.382(3) . ?
C16 C17 1.364(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
C18 N3 C15 117.38(16) . . ?
C19 N1 C1 118.51(14) . . ?
C1 C2 C7 115.03(15) . . ?
C3 C2 C1 126.03(16) . . ?
C3 C2 C7 118.94(16) . . ?
C20 C19 N1 119.28(16) . . ?
C24 C19 N1 121.75(18) . . ?
C24 C19 C20 118.86(17) . . ?
C10 N4 C4 116.67(17) . . ?
C3 N2 C20 128.01(15) . . ?
C13 C12 C11 110.05(17) . . ?
N4 C10 Cl2 114.88(16) . . ?
N4 C10 C9 125.6(2) . . ?
C9 C10 Cl2 119.51(16) . . ?
N1 C1 C2 111.97(14) . . ?
N1 C1 C15 103.70(13) . . ?
N1 C1 C11 111.86(15) . . ?
C2 C1 C15 109.84(15) . . ?
C2 C1 C11 108.79(14) . . ?
C15 C1 C11 110.60(14) . . ?
C5 C6 C7 110.46(16) . . ?
C19 C20 C21 119.08(18) . . ?
N2 C20 C19 121.47(16) . . ?
N2 C20 C21 119.32(18) . . ?
N3 C18 Cl1 115.29(15) . . ?
N3 C18 C17 125.02(18) . . ?
C17 C18 Cl1 119.69(15) . . ?
C23 C24 C19 121.4(2) . . ?
C22 C21 C20 121.2(2) . . ?
C6 C7 C2 112.74(16) . . ?
C15 C14 C13 122.39(16) . . ?
C15 C14 C16 117.18(17) . . ?
C16 C14 C13 120.41(17) . . ?
C5 C8 C9 120.3(2) . . ?
N3 C15 C1 114.51(15) . . ?
N3 C15 C14 122.80(16) . . ?
C14 C15 C1 122.53(16) . . ?
C14 C13 C12 112.20(15) . . ?
C12 C11 C1 112.53(15) . . ?
N4 C4 C5 122.50(17) . . ?
N4 C4 C3 116.58(15) . . ?
C5 C4 C3 120.90(16) . . ?
C21 C22 C23 119.3(2) . . ?
C10 C9 C8 116.95(19) . . ?
C17 C16 C14 120.81(18) . . ?
C16 C17 C18 116.80(18) . . ?
C8 C5 C6 124.17(18) . . ?
C8 C5 C4 117.96(18) . . ?
C4 C5 C6 117.83(16) . . ?
C2 C3 N2 128.96(16) . . ?
C2 C3 C4 119.39(16) . . ?
N2 C3 C4 111.64(15) . . ?
C24 C23 C22 120.2(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.004 372 83 ' '
2 0.500 0.500 -0.012 372 83 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_C1
_database_code_depnum_ccdc_archive 'CCDC 1482930'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-08-18 downloaded from the CCDC.
;
_audit_creation_date             2015-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H42 Br2 Mg2 N8, 2(C2 H3 N)'
_chemical_formula_sum            'C52 H48 Br2 Mg2 N10'
_chemical_formula_weight         1021.44
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x+1/2, -y+1/2, z'
4 '-x+1/2, y+1/2, z+1/2'

_cell_length_a                   17.232(3)
_cell_length_b                   16.286(3)
_cell_length_c                   16.384(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4597.9(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15268
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4780
_cell_measurement_theta_min      1.2503
_exptl_absorpt_coefficient_mu    1.840
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8034
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.103
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30843
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.72
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.0199
	          2theta: -20.2246
scan:
	Number of images: 240
	           Slice: -80.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0199
	          2theta: -20.2246
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       ?
_diffrn_number_total             5833
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0143
_diffrn_orient_matrix_UB_12      -0.0189
_diffrn_orient_matrix_UB_13      0.0567
_diffrn_orient_matrix_UB_21      -0.0593
_diffrn_orient_matrix_UB_22      0.0061
_diffrn_orient_matrix_UB_23      -0.0129
_diffrn_orient_matrix_UB_31      -0.0016
_diffrn_orient_matrix_UB_32      -0.0549
_diffrn_orient_matrix_UB_33      -0.0187
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9493
_reflns_number_total             10110
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10110
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0469P)²+1.5834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1073
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1AA(H1AA), N5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C47(H47A,
 H47B), C53(H53A,H53B), C57(H57A,H57B), C62(H62A,H62B), C64(H64A,H64B),
 C67(H67A,H67B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C17(H17), C23(H23), C26(H26), C27(H27), C30(H30), C32(H32),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C48(H48), C49(H49),
  C50(H50), C54(H54), C56(H56), C63(H63), C68(H68)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C1AA(H1AB,H1AC,H1AD)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Br1 Br -0.04110(2) 0.41769(2) 0.26107(3) 0.03326(10) Uani 1 d . . .
Br2 Br 0.49792(2) 0.54359(2) 0.19397(3) 0.03558(10) Uani 1 d . . .
Mg3 Mg 0.10753(7) 0.42228(6) 0.28398(7) 0.0241(3) Uani 1 d . . .
Mg4 Mg 0.35895(7) 0.55993(6) 0.24760(7) 0.0230(2) Uani 1 d . . .
N1 N 0.14263(16) 0.54242(14) 0.25460(19) 0.0202(5) Uani 1 d . . .
N0AA N 0.30494(17) 0.44689(16) 0.23056(17) 0.0211(6) Uani 1 d . . .
C0AA C 0.2840(2) 0.4237(2) 0.1514(2) 0.0229(7) Uani 1 d . . .
N1AA N 0.16969(16) 0.34238(16) 0.19302(19) 0.0237(6) Uani 1 d . . .
H1AA H 0.1318 0.3145 0.1660 0.028 Uiso 1 calc . . R
N5 N 0.27426(16) 0.63809(16) 0.18213(18) 0.0228(6) Uani 1 d . . .
H5 H 0.3034 0.6669 0.1457 0.027 Uiso 1 calc . . R
N6 N 0.36521(18) 0.50920(17) 0.36498(19) 0.0259(6) Uani 1 d . . .
C7 C 0.3302(2) 0.4357(2) 0.3737(2) 0.0223(7) Uani 1 d . . .
C9 C 0.3286(2) 0.74219(19) 0.2684(2) 0.0238(7) Uani 1 d . . .
C10 C 0.1492(2) 0.56364(19) 0.1724(2) 0.0213(7) Uani 1 d . . .
C11 C 0.1531(2) 0.5896(2) 0.0008(2) 0.0277(8) Uani 1 d . . .
H11 H 0.1550 0.5975 -0.0554 0.033 Uiso 1 calc . . R
C12 C 0.3255(2) 0.3983(2) 0.4503(2) 0.0293(8) Uani 1 d . . .
C13 C 0.2951(2) 0.3988(2) 0.2983(2) 0.0215(7) Uani 1 d . . .
C14 C 0.2518(2) 0.70088(18) 0.2471(2) 0.0226(7) Uani 1 d . . .
N15 N 0.38689(17) 0.68911(17) 0.28401(19) 0.0254(6) Uani 1 d . . .
C16 C 0.2570(2) 0.2154(2) 0.1971(3) 0.0327(8) Uani 1 d . . .
H16A H 0.2789 0.2424 0.1497 0.039 Uiso 1 calc . . R
H16B H 0.2998 0.1961 0.2305 0.039 Uiso 1 calc . . R
C17 C 0.3285(2) 0.4544(2) 0.0863(2) 0.0277(8) Uani 1 d . . .
H17 H 0.3727 0.4849 0.0981 0.033 Uiso 1 calc . . R
C18 C 0.1469(2) 0.6025(2) 0.4701(2) 0.0271(8) Uani 1 d . . .
N19 N 0.12747(18) 0.47396(18) 0.40129(19) 0.0247(6) Uani 1 d . . .
C20 C 0.2091(2) 0.60793(19) 0.1348(2) 0.0207(7) Uani 1 d . . .
C21 C 0.1490(2) 0.5536(2) 0.3991(2) 0.0219(7) Uani 1 d . . .
C22 C 0.20966(19) 0.27921(18) 0.2468(2) 0.0257(7) Uani 1 d . . .
C23 C 0.3589(3) 0.4378(2) 0.5162(3) 0.0367(9) Uani 1 d . . .
H23 H 0.3567 0.4134 0.5675 0.044 Uiso 1 calc . . R
C25 C 0.1430(2) 0.2378(2) 0.2916(2) 0.0273(7) Uani 1 d . . .
C26 C 0.0359(2) 0.2615(2) 0.3731(3) 0.0348(9) Uani 1 d . . .
H26 H 0.0022 0.2983 0.3981 0.042 Uiso 1 calc . . R
C27 C 0.3969(3) 0.5462(2) 0.4308(3) 0.0346(9) Uani 1 d . . .
H27 H 0.4207 0.5969 0.4236 0.041 Uiso 1 calc . . R
C28 C 0.2190(2) 0.6568(2) 0.3214(2) 0.0238(7) Uani 1 d . . .
C29 C 0.2193(2) 0.3759(2) 0.1305(2) 0.0250(7) Uani 1 d . . .
C30 C 0.2004(2) 0.3622(2) 0.0484(2) 0.0317(8) Uani 1 d . . .
H30 H 0.1578 0.3296 0.0357 0.038 Uiso 1 calc . . R
N31 N 0.09526(19) 0.29148(17) 0.3293(2) 0.0298(7) Uani 1 d . . .
C32 C 0.2435(3) 0.3959(2) -0.0136(2) 0.0364(9) Uani 1 d . . .
H32 H 0.2288 0.3885 -0.0678 0.044 Uiso 1 calc . . R
C33 C 0.4566(2) 0.7185(2) 0.3044(3) 0.0335(9) Uani 1 d . . .
H33 H 0.4967 0.6819 0.3154 0.040 Uiso 1 calc . . R
C34 C 0.2103(2) 0.6218(2) 0.0512(2) 0.0255(7) Uani 1 d . . .
H34 H 0.2500 0.6532 0.0286 0.031 Uiso 1 calc . . R
C35 C 0.1724(2) 0.58786(19) 0.3182(2) 0.0226(7) Uani 1 d . . .
C36 C 0.1240(2) 0.5668(3) 0.5426(2) 0.0338(9) Uani 1 d . . .
H36 H 0.1199 0.5984 0.5897 0.041 Uiso 1 calc . . R
C37 C 0.4125(2) 0.8558(2) 0.2934(3) 0.0375(9) Uani 1 d . . .
H37 H 0.4215 0.9120 0.2970 0.045 Uiso 1 calc . . R
C38 C 0.0911(2) 0.5335(2) 0.1193(2) 0.0251(7) Uani 1 d . . .
H38 H 0.0496 0.5045 0.1414 0.030 Uiso 1 calc . . R
C39 C 0.0935(2) 0.5458(2) 0.0358(2) 0.0305(8) Uani 1 d . . .
H39 H 0.0545 0.5241 0.0029 0.037 Uiso 1 calc . . R
C40 C 0.2597(2) 0.3230(2) 0.3082(2) 0.0264(8) Uani 1 d . . .
C41 C 0.1706(2) 0.6904(2) 0.4617(2) 0.0336(9) Uani 1 d . . .
H41A H 0.1852 0.7125 0.5145 0.040 Uiso 1 calc . . R
H41B H 0.1277 0.7226 0.4406 0.040 Uiso 1 calc . . R
C42 C 0.2384(2) 0.6948(2) 0.4039(2) 0.0293(8) Uani 1 d . . .
H42A H 0.2823 0.6661 0.4276 0.035 Uiso 1 calc . . R
H42B H 0.2532 0.7517 0.3961 0.035 Uiso 1 calc . . R
C43 C 0.2735(2) 0.8856(2) 0.2506(3) 0.0355(9) Uani 1 d . . .
H43A H 0.2808 0.9061 0.1955 0.043 Uiso 1 calc . . R
H43B H 0.2752 0.9322 0.2874 0.043 Uiso 1 calc . . R
C44 C 0.1305(2) 0.1532(2) 0.2941(3) 0.0367(9) Uani 1 d . . .
C47 C 0.1942(2) 0.8452(2) 0.2566(3) 0.0347(8) Uani 1 d . . .
H47A H 0.1813 0.8360 0.3135 0.042 Uiso 1 calc . . R
H47B H 0.1552 0.8812 0.2334 0.042 Uiso 1 calc . . R
C48 C 0.1072(2) 0.4839(3) 0.5452(2) 0.0352(9) Uani 1 d . . .
H48 H 0.0950 0.4582 0.5943 0.042 Uiso 1 calc . . R
C49 C 0.0226(3) 0.1787(3) 0.3826(3) 0.0415(10) Uani 1 d . . .
H49 H -0.0174 0.1600 0.4159 0.050 Uiso 1 calc . . R
C50 C 0.3957(3) 0.5128(3) 0.5074(2) 0.0369(9) Uani 1 d . . .
H50 H 0.4186 0.5393 0.5515 0.044 Uiso 1 calc . . R
C53 C 0.1942(2) 0.7639(2) 0.2113(2) 0.0297(8) Uani 1 d . . .
H53A H 0.2072 0.7737 0.1545 0.036 Uiso 1 calc . . R
H53B H 0.1423 0.7408 0.2130 0.036 Uiso 1 calc . . R
C54 C 0.1088(2) 0.4405(2) 0.4734(2) 0.0300(8) Uani 1 d . . .
H54 H 0.0964 0.3849 0.4749 0.036 Uiso 1 calc . . R
C56 C 0.3093(3) 0.4411(2) 0.0056(2) 0.0349(9) Uani 1 d . . .
H56 H 0.3404 0.4623 -0.0357 0.042 Uiso 1 calc . . R
C57 C 0.2832(3) 0.2717(2) 0.3814(3) 0.0387(10) Uani 1 d . . .
H57A H 0.2478 0.2257 0.3863 0.046 Uiso 1 calc . . R
H57B H 0.3348 0.2498 0.3721 0.046 Uiso 1 calc . . R
C62 C 0.1795(3) 0.0966(2) 0.2430(4) 0.0521(14) Uani 1 d . . .
H62A H 0.1486 0.0499 0.2256 0.062 Uiso 1 calc . . R
H62B H 0.2226 0.0762 0.2752 0.062 Uiso 1 calc . . R
C63 C 0.4707(3) 0.8023(3) 0.3098(3) 0.0416(10) Uani 1 d . . .
H63 H 0.5196 0.8214 0.3244 0.050 Uiso 1 calc . . R
C64 C 0.2831(3) 0.3183(3) 0.4588(3) 0.0427(11) Uani 1 d . . .
H64A H 0.3075 0.2856 0.5011 0.051 Uiso 1 calc . . R
H64B H 0.2299 0.3288 0.4753 0.051 Uiso 1 calc . . R
C66 C 0.3394(2) 0.82744(19) 0.2714(2) 0.0289(8) Uani 1 d . . .
C67 C 0.2100(3) 0.1417(3) 0.1689(3) 0.0498(13) Uani 1 d . . .
H67A H 0.1670 0.1598 0.1351 0.060 Uiso 1 calc . . R
H67B H 0.2424 0.1054 0.1367 0.060 Uiso 1 calc . . R
C68 C 0.0699(3) 0.1237(2) 0.3417(3) 0.0427(10) Uani 1 d . . .
H68 H 0.0611 0.0675 0.3459 0.051 Uiso 1 calc . . R
N2 N 0.6229(2) 0.2481(3) 0.5739(3) 0.0510(10) Uani 1 d . . .
C3 C 0.4736(3) 0.2474(3) 0.5924(3) 0.0498(12) Uani 1 d . . .
H3A H 0.4490 0.2523 0.5400 0.075 Uiso 1 calc . . GR
H3B H 0.4583 0.2927 0.6263 0.075 Uiso 1 calc . . GR
H3C H 0.4581 0.1968 0.6176 0.075 Uiso 1 calc . . GR
C2AA C 0.5570(3) 0.2482(3) 0.5821(3) 0.0386(10) Uani 1 d . . .
C2 C 0.5001(3) 0.7118(3) 0.5955(5) 0.0594(15) Uani 1 d . . .
N4 N 0.4649(4) 0.7240(4) 0.5387(5) 0.106(2) Uani 1 d . . .
C1AA C 0.5454(3) 0.6950(3) 0.6677(4) 0.0577(14) Uani 1 d . . .
H1AB H 0.5986 0.6862 0.6527 0.087 Uiso 1 calc . . GR
H1AC H 0.5256 0.6468 0.6942 0.087 Uiso 1 calc . . GR
H1AD H 0.5421 0.7409 0.7044 0.087 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mg3 2.5896(14) . ?
Br2 Mg4 2.5646(13) . ?
Mg3 N1 2.104(3) . ?
Mg3 N1AA 2.250(3) . ?
Mg3 N19 2.126(3) . ?
Mg3 N31 2.266(3) . ?
Mg4 N0AA 2.082(3) . ?
Mg4 N5 2.214(3) . ?
Mg4 N6 2.096(3) . ?
Mg4 N15 2.239(3) . ?
N1 C10 1.395(4) . ?
N1 C35 1.378(4) . ?
N0AA C0AA 1.399(4) . ?
N0AA C13 1.369(4) . ?
C0AA C17 1.405(5) . ?
C0AA C29 1.403(5) . ?
N1AA H1AA 0.9100 . ?
N1AA C22 1.520(4) . ?
N1AA C29 1.442(5) . ?
N5 H5 0.9100 . ?
N5 C14 1.526(4) . ?
N5 C20 1.451(4) . ?
N6 C7 1.347(4) . ?
N6 C27 1.350(5) . ?
C7 C12 1.398(5) . ?
C7 C13 1.501(5) . ?
C9 C14 1.525(5) . ?
C9 N15 1.350(4) . ?
C9 C66 1.402(4) . ?
C10 C20 1.402(5) . ?
C10 C38 1.414(5) . ?
C11 H11 0.9300 . ?
C11 C34 1.390(5) . ?
C11 C39 1.375(6) . ?
C12 C23 1.382(6) . ?
C12 C64 1.501(5) . ?
C13 C40 1.387(5) . ?
C14 C28 1.522(5) . ?
C14 C53 1.544(5) . ?
N15 C33 1.335(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C22 1.551(5) . ?
C16 C67 1.520(6) . ?
C17 H17 0.9300 . ?
C17 C56 1.380(5) . ?
C18 C21 1.410(5) . ?
C18 C36 1.381(5) . ?
C18 C41 1.495(5) . ?
N19 C21 1.350(4) . ?
N19 C54 1.340(5) . ?
C20 C34 1.388(5) . ?
C21 C35 1.494(5) . ?
C22 C25 1.520(5) . ?
C22 C40 1.505(5) . ?
C23 H23 0.9300 . ?
C23 C50 1.383(6) . ?
C25 N31 1.351(5) . ?
C25 C44 1.395(5) . ?
C26 H26 0.9300 . ?
C26 N31 1.342(5) . ?
C26 C49 1.377(6) . ?
C27 H27 0.9300 . ?
C27 C50 1.368(6) . ?
C28 C35 1.381(5) . ?
C28 C42 1.523(5) . ?
C29 C30 1.401(5) . ?
C30 H30 0.9300 . ?
C30 C32 1.373(6) . ?
C32 H32 0.9300 . ?
C32 C56 1.389(6) . ?
C33 H33 0.9300 . ?
C33 C63 1.388(5) . ?
C34 H34 0.9300 . ?
C36 H36 0.9300 . ?
C36 C48 1.382(6) . ?
C37 H37 0.9300 . ?
C37 C63 1.357(6) . ?
C37 C66 1.389(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(5) . ?
C39 H39 0.9300 . ?
C40 C57 1.515(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.507(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C47 1.520(5) . ?
C43 C66 1.518(5) . ?
C44 C62 1.505(6) . ?
C44 C68 1.389(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C53 1.517(5) . ?
C48 H48 0.9300 . ?
C48 C54 1.373(6) . ?
C49 H49 0.9300 . ?
C49 C68 1.384(7) . ?
C50 H50 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54 0.9300 . ?
C56 H56 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C64 1.478(6) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C67 1.513(7) . ?
C63 H63 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68 0.9300 . ?
N2 C2AA 1.143(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C2AA 1.448(6) . ?
C2 N4 1.128(9) . ?
C2 C1AA 1.444(9) . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C1AA H1AD 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg3 Br1 106.14(9) . . ?
N1 Mg3 N1AA 104.45(12) . . ?
N1 Mg3 N19 78.01(12) . . ?
N1 Mg3 N31 167.47(13) . . ?
N1AA Mg3 Br1 110.99(9) . . ?
N1AA Mg3 N31 73.61(11) . . ?
N19 Mg3 Br1 107.59(9) . . ?
N19 Mg3 N1AA 138.66(12) . . ?
N19 Mg3 N31 95.21(12) . . ?
N31 Mg3 Br1 85.88(9) . . ?
N0AA Mg4 Br2 106.25(9) . . ?
N0AA Mg4 N5 98.56(12) . . ?
N0AA Mg4 N6 78.31(12) . . ?
N0AA Mg4 N15 164.32(13) . . ?
N5 Mg4 Br2 120.61(9) . . ?
N5 Mg4 N15 74.36(11) . . ?
N6 Mg4 Br2 103.03(10) . . ?
N6 Mg4 N5 134.84(13) . . ?
N6 Mg4 N15 96.60(12) . . ?
N15 Mg4 Br2 89.31(9) . . ?
C10 N1 Mg3 118.3(2) . . ?
C35 N1 Mg3 115.7(2) . . ?
C35 N1 C10 124.6(3) . . ?
C0AA N0AA Mg4 118.6(2) . . ?
C13 N0AA Mg4 116.9(2) . . ?
C13 N0AA C0AA 124.5(3) . . ?
N0AA C0AA C17 117.8(3) . . ?
N0AA C0AA C29 125.6(3) . . ?
C29 C0AA C17 116.5(3) . . ?
Mg3 N1AA H1AA 105.6 . . ?
C22 N1AA Mg3 102.9(2) . . ?
C22 N1AA H1AA 105.6 . . ?
C29 N1AA Mg3 122.3(2) . . ?
C29 N1AA H1AA 105.6 . . ?
C29 N1AA C22 113.6(3) . . ?
Mg4 N5 H5 104.5 . . ?
C14 N5 Mg4 102.40(19) . . ?
C14 N5 H5 104.5 . . ?
C20 N5 Mg4 125.1(2) . . ?
C20 N5 H5 104.5 . . ?
C20 N5 C14 113.8(3) . . ?
C7 N6 Mg4 115.1(2) . . ?
C7 N6 C27 119.5(3) . . ?
C27 N6 Mg4 125.3(2) . . ?
N6 C7 C12 120.5(3) . . ?
N6 C7 C13 116.7(3) . . ?
C12 C7 C13 122.7(3) . . ?
N15 C9 C14 114.0(3) . . ?
N15 C9 C66 121.9(3) . . ?
C66 C9 C14 124.1(3) . . ?
N1 C10 C20 127.7(3) . . ?
N1 C10 C38 116.8(3) . . ?
C20 C10 C38 115.4(3) . . ?
C34 C11 H11 120.7 . . ?
C39 C11 H11 120.7 . . ?
C39 C11 C34 118.5(3) . . ?
C7 C12 C64 119.4(3) . . ?
C23 C12 C7 118.3(4) . . ?
C23 C12 C64 122.3(4) . . ?
N0AA C13 C7 112.8(3) . . ?
N0AA C13 C40 131.2(3) . . ?
C40 C13 C7 115.9(3) . . ?
N5 C14 C53 110.1(3) . . ?
C9 C14 N5 103.6(3) . . ?
C9 C14 C53 110.6(3) . . ?
C28 C14 N5 109.6(2) . . ?
C28 C14 C9 110.3(3) . . ?
C28 C14 C53 112.3(3) . . ?
C9 N15 Mg4 113.0(2) . . ?
C33 N15 Mg4 126.7(3) . . ?
C33 N15 C9 119.1(3) . . ?
H16A C16 H16B 107.6 . . ?
C22 C16 H16A 108.7 . . ?
C22 C16 H16B 108.7 . . ?
C67 C16 H16A 108.7 . . ?
C67 C16 H16B 108.7 . . ?
C67 C16 C22 114.1(3) . . ?
C0AA C17 H17 118.6 . . ?
C56 C17 C0AA 122.7(4) . . ?
C56 C17 H17 118.6 . . ?
C21 C18 C41 117.3(3) . . ?
C36 C18 C21 118.6(3) . . ?
C36 C18 C41 124.1(4) . . ?
C21 N19 Mg3 113.7(2) . . ?
C54 N19 Mg3 126.7(3) . . ?
C54 N19 C21 118.7(3) . . ?
C10 C20 N5 120.6(3) . . ?
C34 C20 N5 117.4(3) . . ?
C34 C20 C10 122.0(3) . . ?
C18 C21 C35 121.9(3) . . ?
N19 C21 C18 121.0(3) . . ?
N19 C21 C35 117.1(3) . . ?
N1AA C22 C16 112.8(3) . . ?
N1AA C22 C25 103.8(3) . . ?
C25 C22 C16 110.7(3) . . ?
C40 C22 N1AA 109.1(2) . . ?
C40 C22 C16 111.5(3) . . ?
C40 C22 C25 108.7(3) . . ?
C12 C23 H23 119.3 . . ?
C12 C23 C50 121.4(4) . . ?
C50 C23 H23 119.3 . . ?
N31 C25 C22 113.2(3) . . ?
N31 C25 C44 122.1(4) . . ?
C44 C25 C22 124.7(3) . . ?
N31 C26 H26 118.5 . . ?
N31 C26 C49 122.9(4) . . ?
C49 C26 H26 118.5 . . ?
N6 C27 H27 118.4 . . ?
N6 C27 C50 123.3(4) . . ?
C50 C27 H27 118.4 . . ?
C14 C28 C42 115.9(3) . . ?
C35 C28 C14 124.7(3) . . ?
C35 C28 C42 119.4(3) . . ?
C0AA C29 N1AA 120.5(3) . . ?
C30 C29 C0AA 120.5(3) . . ?
C30 C29 N1AA 119.0(3) . . ?
C29 C30 H30 119.3 . . ?
C32 C30 C29 121.4(4) . . ?
C32 C30 H30 119.3 . . ?
C25 N31 Mg3 113.7(2) . . ?
C26 N31 Mg3 126.1(3) . . ?
C26 N31 C25 118.3(3) . . ?
C30 C32 H32 120.5 . . ?
C30 C32 C56 119.0(4) . . ?
C56 C32 H32 120.5 . . ?
N15 C33 H33 119.1 . . ?
N15 C33 C63 121.8(4) . . ?
C63 C33 H33 119.1 . . ?
C11 C34 H34 119.5 . . ?
C20 C34 C11 120.9(3) . . ?
C20 C34 H34 119.5 . . ?
N1 C35 C21 111.8(3) . . ?
N1 C35 C28 133.0(3) . . ?
C28 C35 C21 115.3(3) . . ?
C18 C36 H36 120.0 . . ?
C18 C36 C48 119.9(4) . . ?
C48 C36 H36 120.0 . . ?
C63 C37 H37 119.8 . . ?
C63 C37 C66 120.5(3) . . ?
C66 C37 H37 119.8 . . ?
C10 C38 H38 118.8 . . ?
C39 C38 C10 122.4(3) . . ?
C39 C38 H38 118.8 . . ?
C11 C39 C38 120.7(4) . . ?
C11 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C13 C40 C22 126.5(3) . . ?
C13 C40 C57 117.8(3) . . ?
C22 C40 C57 114.9(3) . . ?
C18 C41 H41A 110.0 . . ?
C18 C41 H41B 110.0 . . ?
C18 C41 C42 108.3(3) . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
C28 C42 H42A 109.3 . . ?
C28 C42 H42B 109.3 . . ?
C41 C42 C28 111.6(3) . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
H43A C43 H43B 107.8 . . ?
C47 C43 H43A 109.0 . . ?
C47 C43 H43B 109.0 . . ?
C66 C43 H43A 109.0 . . ?
C66 C43 H43B 109.0 . . ?
C66 C43 C47 112.8(3) . . ?
C25 C44 C62 120.1(4) . . ?
C68 C44 C25 118.4(4) . . ?
C68 C44 C62 121.4(3) . . ?
C43 C47 H47A 109.6 . . ?
C43 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C53 C47 C43 110.3(3) . . ?
C53 C47 H47A 109.6 . . ?
C53 C47 H47B 109.6 . . ?
C36 C48 H48 120.9 . . ?
C54 C48 C36 118.2(4) . . ?
C54 C48 H48 120.9 . . ?
C26 C49 H49 120.6 . . ?
C26 C49 C68 118.8(4) . . ?
C68 C49 H49 120.6 . . ?
C23 C50 H50 121.5 . . ?
C27 C50 C23 117.0(4) . . ?
C27 C50 H50 121.5 . . ?
C14 C53 H53A 108.9 . . ?
C14 C53 H53B 108.9 . . ?
C47 C53 C14 113.2(3) . . ?
C47 C53 H53A 108.9 . . ?
C47 C53 H53B 108.9 . . ?
H53A C53 H53B 107.8 . . ?
N19 C54 C48 123.5(4) . . ?
N19 C54 H54 118.3 . . ?
C48 C54 H54 118.3 . . ?
C17 C56 C32 119.7(4) . . ?
C17 C56 H56 120.1 . . ?
C32 C56 H56 120.1 . . ?
C40 C57 H57A 108.9 . . ?
C40 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
C64 C57 C40 113.3(3) . . ?
C64 C57 H57A 108.9 . . ?
C64 C57 H57B 108.9 . . ?
C44 C62 H62A 109.6 . . ?
C44 C62 H62B 109.6 . . ?
C44 C62 C67 110.1(3) . . ?
H62A C62 H62B 108.1 . . ?
C67 C62 H62A 109.6 . . ?
C67 C62 H62B 109.6 . . ?
C33 C63 H63 120.3 . . ?
C37 C63 C33 119.3(4) . . ?
C37 C63 H63 120.3 . . ?
C12 C64 H64A 109.3 . . ?
C12 C64 H64B 109.3 . . ?
C57 C64 C12 111.4(3) . . ?
C57 C64 H64A 109.3 . . ?
C57 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C9 C66 C43 120.7(3) . . ?
C37 C66 C9 117.4(3) . . ?
C37 C66 C43 121.9(3) . . ?
C16 C67 H67A 109.9 . . ?
C16 C67 H67B 109.9 . . ?
C62 C67 C16 108.9(4) . . ?
C62 C67 H67A 109.9 . . ?
C62 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
C44 C68 H68 120.3 . . ?
C49 C68 C44 119.3(4) . . ?
C49 C68 H68 120.3 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2AA C3 H3A 109.5 . . ?
C2AA C3 H3B 109.5 . . ?
C2AA C3 H3C 109.5 . . ?
N2 C2AA C3 179.5(5) . . ?
N4 C2 C1AA 179.2(7) . . ?
C2 C1AA H1AB 109.5 . . ?
C2 C1AA H1AC 109.5 . . ?
C2 C1AA H1AD 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AD 109.5 . . ?
H1AC C1AA H1AD 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 Mg3 N1 C10 -77.4(2) . . . . ?
Br1 Mg3 N1 C35 115.5(2) . . . . ?
Br1 Mg3 N1AA C22 -118.40(18) . . . . ?
Br1 Mg3 N1AA C29 112.6(2) . . . . ?
Br1 Mg3 N19 C21 -101.6(2) . . . . ?
Br1 Mg3 N19 C54 66.8(3) . . . . ?
Br1 Mg3 N31 C25 126.7(3) . . . . ?
Br1 Mg3 N31 C26 -36.9(3) . . . . ?
Br2 Mg4 N0AA C0AA -73.6(3) . . . . ?
Br2 Mg4 N0AA C13 104.0(2) . . . . ?
Br2 Mg4 N5 C14 -121.26(17) . . . . ?
Br2 Mg4 N5 C20 107.5(3) . . . . ?
Br2 Mg4 N6 C7 -107.6(2) . . . . ?
Br2 Mg4 N6 C27 76.3(3) . . . . ?
Br2 Mg4 N15 C9 139.7(2) . . . . ?
Br2 Mg4 N15 C33 -27.8(3) . . . . ?
Mg3 N1 C10 C20 -136.0(3) . . . . ?
Mg3 N1 C10 C38 40.3(4) . . . . ?
Mg3 N1 C35 C21 -19.6(4) . . . . ?
Mg3 N1 C35 C28 159.8(3) . . . . ?
Mg3 N1AA C22 C16 179.6(2) . . . . ?
Mg3 N1AA C22 C25 59.8(3) . . . . ?
Mg3 N1AA C22 C40 -55.9(3) . . . . ?
Mg3 N1AA C29 C0AA 58.9(4) . . . . ?
Mg3 N1AA C29 C30 -119.0(3) . . . . ?
Mg3 N19 C21 C18 164.9(3) . . . . ?
Mg3 N19 C21 C35 -13.0(4) . . . . ?
Mg3 N19 C54 C48 -164.9(3) . . . . ?
Mg4 N0AA C0AA C17 28.9(4) . . . . ?
Mg4 N0AA C0AA C29 -147.3(3) . . . . ?
Mg4 N0AA C13 C7 -3.4(4) . . . . ?
Mg4 N0AA C13 C40 177.6(3) . . . . ?
Mg4 N5 C14 C9 59.6(2) . . . . ?
Mg4 N5 C14 C28 -58.1(3) . . . . ?
Mg4 N5 C14 C53 177.9(2) . . . . ?
Mg4 N5 C20 C10 63.3(4) . . . . ?
Mg4 N5 C20 C34 -114.1(3) . . . . ?
Mg4 N6 C7 C12 -175.3(3) . . . . ?
Mg4 N6 C7 C13 2.6(4) . . . . ?
Mg4 N6 C27 C50 176.1(3) . . . . ?
Mg4 N15 C33 C63 166.5(3) . . . . ?
N1 Mg3 N1AA C22 127.62(19) . . . . ?
N1 Mg3 N1AA C29 -1.4(3) . . . . ?
N1 Mg3 N19 C21 1.8(2) . . . . ?
N1 Mg3 N19 C54 170.1(3) . . . . ?
N1 Mg3 N31 C25 -69.4(7) . . . . ?
N1 Mg3 N31 C26 127.0(6) . . . . ?
N1 C10 C20 N5 -0.3(5) . . . . ?
N1 C10 C20 C34 177.0(3) . . . . ?
N1 C10 C38 C39 -175.8(3) . . . . ?
N0AA Mg4 N5 C14 124.05(19) . . . . ?
N0AA Mg4 N5 C20 -7.2(3) . . . . ?
N0AA Mg4 N6 C7 -3.4(3) . . . . ?
N0AA Mg4 N6 C27 -179.5(3) . . . . ?
N0AA Mg4 N15 C9 -47.3(6) . . . . ?
N0AA Mg4 N15 C33 145.2(5) . . . . ?
N0AA C0AA C17 C56 -174.6(3) . . . . ?
N0AA C0AA C29 N1AA -3.2(5) . . . . ?
N0AA C0AA C29 C30 174.7(3) . . . . ?
N0AA C13 C40 C22 -11.3(6) . . . . ?
N0AA C13 C40 C57 157.8(4) . . . . ?
C0AA N0AA C13 C7 174.1(3) . . . . ?
C0AA N0AA C13 C40 -5.0(6) . . . . ?
C0AA C17 C56 C32 0.1(6) . . . . ?
C0AA C29 C30 C32 -1.0(6) . . . . ?
N1AA Mg3 N1 C10 40.0(3) . . . . ?
N1AA Mg3 N1 C35 -127.1(2) . . . . ?
N1AA Mg3 N19 C21 100.1(3) . . . . ?
N1AA Mg3 N19 C54 -91.5(3) . . . . ?
N1AA Mg3 N31 C25 13.4(3) . . . . ?
N1AA Mg3 N31 C26 -150.2(4) . . . . ?
N1AA C22 C25 N31 -52.6(4) . . . . ?
N1AA C22 C25 C44 127.0(4) . . . . ?
N1AA C22 C40 C13 -28.7(5) . . . . ?
N1AA C22 C40 C57 161.9(3) . . . . ?
N1AA C29 C30 C32 176.9(3) . . . . ?
N5 Mg4 N0AA C0AA 51.9(3) . . . . ?
N5 Mg4 N0AA C13 -130.5(2) . . . . ?
N5 Mg4 N6 C7 87.1(3) . . . . ?
N5 Mg4 N6 C27 -89.0(4) . . . . ?
N5 Mg4 N15 C9 17.5(2) . . . . ?
N5 Mg4 N15 C33 -150.0(4) . . . . ?
N5 C14 C28 C35 -37.5(5) . . . . ?
N5 C14 C28 C42 144.4(3) . . . . ?
N5 C14 C53 C47 -156.3(3) . . . . ?
N5 C20 C34 C11 175.1(3) . . . . ?
N6 Mg4 N0AA C0AA -173.9(3) . . . . ?
N6 Mg4 N0AA C13 3.7(2) . . . . ?
N6 Mg4 N5 C14 42.0(3) . . . . ?
N6 Mg4 N5 C20 -89.2(3) . . . . ?
N6 Mg4 N15 C9 -117.3(3) . . . . ?
N6 Mg4 N15 C33 75.2(3) . . . . ?
N6 C7 C12 C23 -1.4(6) . . . . ?
N6 C7 C12 C64 177.3(4) . . . . ?
N6 C7 C13 N0AA 0.4(4) . . . . ?
N6 C7 C13 C40 179.7(3) . . . . ?
N6 C27 C50 C23 -0.8(7) . . . . ?
C7 N6 C27 C50 0.1(6) . . . . ?
C7 C12 C23 C50 0.7(7) . . . . ?
C7 C12 C64 C57 26.4(6) . . . . ?
C7 C13 C40 C22 169.6(3) . . . . ?
C7 C13 C40 C57 -21.3(5) . . . . ?
C9 C14 C28 C35 -151.0(3) . . . . ?
C9 C14 C28 C42 30.9(4) . . . . ?
C9 C14 C53 C47 -42.3(4) . . . . ?
C9 N15 C33 C63 -0.3(6) . . . . ?
C10 N1 C35 C21 174.3(3) . . . . ?
C10 N1 C35 C28 -6.4(6) . . . . ?
C10 C20 C34 C11 -2.3(5) . . . . ?
C10 C38 C39 C11 -1.1(6) . . . . ?
C12 C7 C13 N0AA 178.3(3) . . . . ?
C12 C7 C13 C40 -2.4(5) . . . . ?
C12 C23 C50 C27 0.4(7) . . . . ?
C13 N0AA C0AA C17 -148.5(3) . . . . ?
C13 N0AA C0AA C29 35.3(5) . . . . ?
C13 C7 C12 C23 -179.2(4) . . . . ?
C13 C7 C12 C64 -0.5(6) . . . . ?
C13 C40 C57 C64 48.4(5) . . . . ?
C14 N5 C20 C10 -63.3(4) . . . . ?
C14 N5 C20 C34 119.3(3) . . . . ?
C14 C9 N15 Mg4 12.4(4) . . . . ?
C14 C9 N15 C33 -179.1(3) . . . . ?
C14 C9 C66 C37 178.7(4) . . . . ?
C14 C9 C66 C43 -1.7(6) . . . . ?
C14 C28 C35 N1 -1.1(6) . . . . ?
C14 C28 C35 C21 178.3(3) . . . . ?
C14 C28 C42 C41 141.2(3) . . . . ?
N15 Mg4 N0AA C0AA 113.7(5) . . . . ?
N15 Mg4 N0AA C13 -68.7(6) . . . . ?
N15 Mg4 N5 C14 -41.63(19) . . . . ?
N15 Mg4 N5 C20 -172.9(3) . . . . ?
N15 Mg4 N6 C7 161.6(3) . . . . ?
N15 Mg4 N6 C27 -14.5(3) . . . . ?
N15 C9 C14 N5 -49.1(4) . . . . ?
N15 C9 C14 C28 68.2(4) . . . . ?
N15 C9 C14 C53 -167.0(3) . . . . ?
N15 C9 C66 C37 -1.8(6) . . . . ?
N15 C9 C66 C43 177.7(4) . . . . ?
N15 C33 C63 C37 -0.3(7) . . . . ?
C16 C22 C25 N31 -173.8(3) . . . . ?
C16 C22 C25 C44 5.7(5) . . . . ?
C16 C22 C40 C13 96.6(4) . . . . ?
C16 C22 C40 C57 -72.8(4) . . . . ?
C17 C0AA C29 N1AA -179.4(3) . . . . ?
C17 C0AA C29 C30 -1.5(5) . . . . ?
C18 C21 C35 N1 -156.3(3) . . . . ?
C18 C21 C35 C28 24.2(5) . . . . ?
C18 C36 C48 C54 -4.3(6) . . . . ?
C18 C41 C42 C28 56.8(4) . . . . ?
N19 Mg3 N1 C10 177.5(3) . . . . ?
N19 Mg3 N1 C35 10.5(2) . . . . ?
N19 Mg3 N1AA C22 39.5(3) . . . . ?
N19 Mg3 N1AA C29 -89.6(3) . . . . ?
N19 Mg3 N31 C25 -125.9(3) . . . . ?
N19 Mg3 N31 C26 70.5(4) . . . . ?
N19 C21 C35 N1 21.6(4) . . . . ?
N19 C21 C35 C28 -157.8(3) . . . . ?
C20 N5 C14 C9 -162.6(3) . . . . ?
C20 N5 C14 C28 79.7(3) . . . . ?
C20 N5 C14 C53 -44.3(4) . . . . ?
C20 C10 C38 C39 1.0(5) . . . . ?
C21 C18 C36 C48 2.9(6) . . . . ?
C21 C18 C41 C42 -38.9(5) . . . . ?
C21 N19 C54 C48 3.0(6) . . . . ?
C22 N1AA C29 C0AA -65.4(4) . . . . ?
C22 N1AA C29 C30 116.7(3) . . . . ?
C22 C16 C67 C62 -61.6(5) . . . . ?
C22 C25 N31 Mg3 17.2(4) . . . . ?
C22 C25 N31 C26 -177.8(4) . . . . ?
C22 C25 C44 C62 -6.9(6) . . . . ?
C22 C25 C44 C68 176.1(4) . . . . ?
C22 C40 C57 C64 -141.2(4) . . . . ?
C23 C12 C64 C57 -155.0(4) . . . . ?
C25 C22 C40 C13 -141.2(4) . . . . ?
C25 C22 C40 C57 49.4(4) . . . . ?
C25 C44 C62 C67 -26.0(6) . . . . ?
C25 C44 C68 C49 2.0(7) . . . . ?
C26 C49 C68 C44 1.8(7) . . . . ?
C27 N6 C7 C12 1.0(5) . . . . ?
C27 N6 C7 C13 179.0(3) . . . . ?
C28 C14 C53 C47 81.3(4) . . . . ?
C29 C0AA C17 C56 2.0(5) . . . . ?
C29 N1AA C22 C16 -46.1(4) . . . . ?
C29 N1AA C22 C25 -165.9(3) . . . . ?
C29 N1AA C22 C40 78.4(4) . . . . ?
C29 C30 C32 C56 3.2(6) . . . . ?
C30 C32 C56 C17 -2.8(6) . . . . ?
N31 Mg3 N1 C10 119.4(6) . . . . ?
N31 Mg3 N1 C35 -47.7(7) . . . . ?
N31 Mg3 N1AA C22 -39.53(19) . . . . ?
N31 Mg3 N1AA C29 -168.6(3) . . . . ?
N31 Mg3 N19 C21 171.1(2) . . . . ?
N31 Mg3 N19 C54 -20.5(3) . . . . ?
N31 C25 C44 C62 172.6(4) . . . . ?
N31 C25 C44 C68 -4.4(6) . . . . ?
N31 C26 C49 C68 -3.7(7) . . . . ?
C34 C11 C39 C38 -0.5(6) . . . . ?
C35 N1 C10 C20 29.9(5) . . . . ?
C35 N1 C10 C38 -153.8(3) . . . . ?
C35 C28 C42 C41 -37.0(5) . . . . ?
C36 C18 C21 N19 1.5(5) . . . . ?
C36 C18 C21 C35 179.4(3) . . . . ?
C36 C18 C41 C42 140.5(4) . . . . ?
C36 C48 C54 N19 1.4(6) . . . . ?
C38 C10 C20 N5 -176.6(3) . . . . ?
C38 C10 C20 C34 0.7(5) . . . . ?
C39 C11 C34 C20 2.2(5) . . . . ?
C40 C22 C25 N31 63.4(4) . . . . ?
C40 C22 C25 C44 -117.0(4) . . . . ?
C40 C57 C64 C12 -48.5(5) . . . . ?
C41 C18 C21 N19 -179.0(3) . . . . ?
C41 C18 C21 C35 -1.1(5) . . . . ?
C41 C18 C36 C48 -176.5(4) . . . . ?
C42 C28 C35 N1 176.9(3) . . . . ?
C42 C28 C35 C21 -3.7(5) . . . . ?
C43 C47 C53 C14 62.2(4) . . . . ?
C44 C25 N31 Mg3 -162.3(3) . . . . ?
C44 C25 N31 C26 2.7(6) . . . . ?
C44 C62 C67 C16 58.3(5) . . . . ?
C47 C43 C66 C9 20.0(6) . . . . ?
C47 C43 C66 C37 -160.4(4) . . . . ?
C49 C26 N31 Mg3 164.4(3) . . . . ?
C49 C26 N31 C25 1.5(6) . . . . ?
C53 C14 C28 C35 85.2(4) . . . . ?
C53 C14 C28 C42 -92.9(4) . . . . ?
C54 N19 C21 C18 -4.4(5) . . . . ?
C54 N19 C21 C35 177.6(3) . . . . ?
C62 C44 C68 C49 -174.9(5) . . . . ?
C63 C37 C66 C9 1.2(6) . . . . ?
C63 C37 C66 C43 -178.4(4) . . . . ?
C64 C12 C23 C50 -178.0(4) . . . . ?
C66 C9 C14 N5 130.5(4) . . . . ?
C66 C9 C14 C28 -112.3(4) . . . . ?
C66 C9 C14 C53 12.5(5) . . . . ?
C66 C9 N15 Mg4 -167.2(3) . . . . ?
C66 C9 N15 C33 1.4(6) . . . . ?
C66 C37 C63 C33 -0.2(7) . . . . ?
C66 C43 C47 C53 -48.9(5) . . . . ?
C67 C16 C22 N1AA -87.1(4) . . . . ?
C67 C16 C22 C25 28.6(5) . . . . ?
C67 C16 C22 C40 149.7(4) . . . . ?
C68 C44 C62 C67 150.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C4
_database_code_depnum_ccdc_archive 'CCDC 1482931'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-08-18 downloaded from the CCDC.
;
_audit_creation_date             2016-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H32 Al2 N4'
_chemical_formula_sum            'C28 H32 Al2 N4'
_chemical_formula_weight         478.54
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   8.9764(19)
_cell_length_b                   18.234(4)
_cell_length_c                   30.861(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5051.2(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16225
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.3
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            38842
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.32
_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0052
	          2theta: -19.9434
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0052
	          2theta: -19.9434
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.009680
_diffrn_orient_matrix_UB_12      0.086482
_diffrn_orient_matrix_UB_13      0.069555
_diffrn_orient_matrix_UB_21      -0.032582
_diffrn_orient_matrix_UB_22      -0.025376
_diffrn_orient_matrix_UB_23      0.036086
_diffrn_orient_matrix_UB_31      0.025912
_diffrn_orient_matrix_UB_32      -0.013871
_diffrn_orient_matrix_UB_33      0.013641
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5694
_reflns_number_total             5775
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0450P)²+3.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1331
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C13(H13A,H13B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C10(H10), C23(H23), C8(H8), C9(H9), C16(H16), C17(H17),
 C24(H24), C15(H15)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Al2 Al 0.47004(6) 0.12601(3) 0.423489(18) 0.02387(14) Uani 1 d . . .
Al1 Al 0.60388(7) 0.42037(3) 0.312675(19) 0.02791(15) Uani 1 d . . .
N4 N 0.68040(18) 0.09332(8) 0.42399(5) 0.0249(3) Uani 1 d . . .
N2 N 0.55016(17) 0.21900(8) 0.41869(5) 0.0232(3) Uani 1 d . . .
C19 C 0.4705(2) 0.28517(10) 0.41908(6) 0.0225(4) Uani 1 d . . .
C3 C 0.70095(19) 0.21936(9) 0.39967(6) 0.0219(3) Uani 1 d . . .
N1 N 0.54943(17) 0.33694(8) 0.34617(5) 0.0241(3) Uani 1 d . . .
C1 C 0.6250(2) 0.27593(10) 0.32952(6) 0.0227(4) Uani 1 d . . .
C28 C 0.3743(2) 0.08484(12) 0.37137(7) 0.0336(4) Uani 1 d . . .
H28A H 0.4165 0.1070 0.3460 0.050 Uiso 1 calc . . GR
H28B H 0.2692 0.0947 0.3723 0.050 Uiso 1 calc . . GR
H28C H 0.3904 0.0328 0.3705 0.050 Uiso 1 calc . . GR
C2 C 0.6934(2) 0.21936(10) 0.35002(6) 0.0236(4) Uani 1 d . . .
C4 C 0.7958(2) 0.28416(10) 0.41573(6) 0.0264(4) Uani 1 d . . .
H4A H 0.7548 0.3297 0.4047 0.032 Uiso 1 calc . . R
H4B H 0.7929 0.2860 0.4471 0.032 Uiso 1 calc . . R
C27 C 0.3851(2) 0.09742(12) 0.47985(6) 0.0326(4) Uani 1 d . . .
H27A H 0.3712 0.0452 0.4806 0.049 Uiso 1 calc . . GR
H27B H 0.2908 0.1214 0.4838 0.049 Uiso 1 calc . . GR
H27C H 0.4518 0.1117 0.5026 0.049 Uiso 1 calc . . GR
N3 N 0.62921(18) 0.34969(9) 0.26519(5) 0.0286(3) Uani 1 d . . .
C11 C 0.7745(2) 0.14945(10) 0.41604(6) 0.0239(4) Uani 1 d . . .
C5 C 0.9569(2) 0.27606(11) 0.40058(7) 0.0334(4) Uani 1 d . . .
H5A H 0.9591 0.2735 0.3692 0.040 Uiso 1 calc . . R
H5B H 1.0132 0.3189 0.4094 0.040 Uiso 1 calc . . R
C6 C 1.0301(2) 0.20762(13) 0.41926(8) 0.0404(5) Uani 1 d . . .
H6A H 1.1138 0.1942 0.4010 0.049 Uiso 1 calc . . R
H6B H 1.0689 0.2192 0.4478 0.049 Uiso 1 calc . . R
C22 C 0.2849(2) 0.40934(11) 0.42719(7) 0.0307(4) Uani 1 d . . .
H22 H 0.2231 0.4501 0.4293 0.037 Uiso 1 calc . . R
C21 C 0.3746(2) 0.39951(10) 0.39110(6) 0.0276(4) Uani 1 d . . .
H21 H 0.3726 0.4351 0.3695 0.033 Uiso 1 calc . . R
C20 C 0.46848(19) 0.33865(10) 0.38542(6) 0.0225(3) Uani 1 d . . .
C10 C 0.7326(2) 0.02807(11) 0.43702(6) 0.0292(4) Uani 1 d . . .
H10 H 0.6660 -0.0100 0.4422 0.035 Uiso 1 calc . . R
C18 C 0.6476(2) 0.28204(10) 0.28216(6) 0.0257(4) Uani 1 d . . .
C7 C 0.9275(2) 0.14253(11) 0.42306(6) 0.0299(4) Uani 1 d . . .
C23 C 0.2884(2) 0.35802(11) 0.46000(7) 0.0318(4) Uani 1 d . . .
H23 H 0.2293 0.3637 0.4845 0.038 Uiso 1 calc . . R
C14 C 0.6904(2) 0.22246(11) 0.25647(6) 0.0308(4) Uani 1 d . . .
C8 C 0.9796(2) 0.07399(12) 0.43644(7) 0.0357(5) Uani 1 d . . .
H8 H 1.0811 0.0673 0.4411 0.043 Uiso 1 calc . . R
C9 C 0.8832(2) 0.01607(12) 0.44291(7) 0.0349(5) Uani 1 d . . .
H9 H 0.9187 -0.0298 0.4510 0.042 Uiso 1 calc . . R
C16 C 0.6943(2) 0.30400(13) 0.19537(7) 0.0379(5) Uani 1 d . . .
H16 H 0.7098 0.3124 0.1660 0.045 Uiso 1 calc . . R
C17 C 0.6517(2) 0.36016(12) 0.22233(6) 0.0340(4) Uani 1 d . . .
H17 H 0.6379 0.4068 0.2107 0.041 Uiso 1 calc . . R
C24 C 0.3814(2) 0.29797(11) 0.45578(6) 0.0294(4) Uani 1 d . . .
H24 H 0.3852 0.2643 0.4784 0.035 Uiso 1 calc . . R
C13 C 0.7042(3) 0.14973(11) 0.27900(7) 0.0379(5) Uani 1 d . . .
H13A H 0.7674 0.1174 0.2621 0.045 Uiso 1 calc . . R
H13B H 0.6067 0.1272 0.2814 0.045 Uiso 1 calc . . R
C12 C 0.7706(3) 0.15980(11) 0.32405(6) 0.0326(4) Uani 1 d . . .
H12A H 0.7636 0.1138 0.3397 0.039 Uiso 1 calc . . R
H12B H 0.8754 0.1720 0.3212 0.039 Uiso 1 calc . . R
C25 C 0.8075(2) 0.45051(12) 0.32753(7) 0.0360(5) Uani 1 d . . .
H25A H 0.8057 0.4794 0.3535 0.054 Uiso 1 calc . . GR
H25B H 0.8483 0.4791 0.3043 0.054 Uiso 1 calc . . GR
H25C H 0.8679 0.4078 0.3320 0.054 Uiso 1 calc . . GR
C15 C 0.7138(2) 0.23449(13) 0.21275(7) 0.0369(5) Uani 1 d . . .
H15 H 0.7427 0.1959 0.1950 0.044 Uiso 1 calc . . R
C26 C 0.4670(3) 0.49870(12) 0.29488(8) 0.0423(5) Uani 1 d . . .
H26A H 0.3711 0.4781 0.2885 0.063 Uiso 1 calc . . GR
H26B H 0.5054 0.5226 0.2695 0.063 Uiso 1 calc . . GR
H26C H 0.4575 0.5338 0.3179 0.063 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al2 N4 1.9802(17) . ?
Al2 N2 1.8478(16) . ?
Al2 C28 1.972(2) . ?
Al2 C27 1.969(2) . ?
Al1 N1 1.9031(16) . ?
Al1 N3 1.9647(18) . ?
Al1 C25 1.963(2) . ?
Al1 C26 1.962(2) . ?
N4 C11 1.350(2) . ?
N4 C10 1.341(2) . ?
N2 C19 1.403(2) . ?
N2 C3 1.475(2) . ?
C19 C20 1.425(2) . ?
C19 C24 1.406(3) . ?
C3 C2 1.534(2) . ?
C3 C4 1.538(2) . ?
C3 C11 1.522(2) . ?
N1 C1 1.401(2) . ?
N1 C20 1.413(2) . ?
C1 C2 1.357(3) . ?
C1 C18 1.480(2) . ?
C2 C12 1.517(3) . ?
C4 C5 1.527(3) . ?
N3 C18 1.350(2) . ?
N3 C17 1.352(2) . ?
C11 C7 1.396(3) . ?
C5 C6 1.523(3) . ?
C6 C7 1.506(3) . ?
C22 C21 1.386(3) . ?
C22 C23 1.379(3) . ?
C21 C20 1.404(3) . ?
C10 C9 1.382(3) . ?
C18 C14 1.399(3) . ?
C7 C8 1.397(3) . ?
C23 C24 1.383(3) . ?
C14 C13 1.502(3) . ?
C14 C15 1.383(3) . ?
C8 C9 1.380(3) . ?
C16 C17 1.374(3) . ?
C16 C15 1.387(3) . ?
C13 C12 1.524(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 Al2 N4 84.59(7) . . ?
N2 Al2 C28 116.97(8) . . ?
N2 Al2 C27 117.67(8) . . ?
C28 Al2 N4 107.91(8) . . ?
C27 Al2 N4 106.42(8) . . ?
C27 Al2 C28 116.80(9) . . ?
N1 Al1 N3 84.86(7) . . ?
N1 Al1 C25 109.64(9) . . ?
N1 Al1 C26 124.96(9) . . ?
C25 Al1 N3 104.48(9) . . ?
C26 Al1 N3 109.95(10) . . ?
C26 Al1 C25 116.40(10) . . ?
C11 N4 Al2 111.56(12) . . ?
C10 N4 Al2 127.08(14) . . ?
C10 N4 C11 120.57(17) . . ?
C19 N2 Al2 126.17(12) . . ?
C19 N2 C3 117.87(14) . . ?
C3 N2 Al2 113.15(11) . . ?
N2 C19 C20 126.08(16) . . ?
N2 C19 C24 116.09(16) . . ?
C24 C19 C20 117.80(17) . . ?
N2 C3 C2 110.93(14) . . ?
N2 C3 C4 112.51(14) . . ?
N2 C3 C11 105.22(14) . . ?
C2 C3 C4 110.25(14) . . ?
C11 C3 C2 110.53(14) . . ?
C11 C3 C4 107.22(15) . . ?
C1 N1 Al1 108.13(12) . . ?
C1 N1 C20 125.53(15) . . ?
C20 N1 Al1 125.46(12) . . ?
N1 C1 C18 111.64(15) . . ?
C2 C1 N1 130.70(17) . . ?
C2 C1 C18 117.11(16) . . ?
C1 C2 C3 119.05(16) . . ?
C1 C2 C12 120.30(17) . . ?
C12 C2 C3 120.51(16) . . ?
C5 C4 C3 110.56(15) . . ?
C18 N3 Al1 108.91(12) . . ?
C18 N3 C17 119.37(18) . . ?
C17 N3 Al1 130.89(15) . . ?
N4 C11 C3 115.06(15) . . ?
N4 C11 C7 121.28(17) . . ?
C7 C11 C3 123.66(17) . . ?
C6 C5 C4 111.82(17) . . ?
C7 C6 C5 114.30(17) . . ?
C23 C22 C21 119.27(18) . . ?
C22 C21 C20 123.44(18) . . ?
N1 C20 C19 127.11(16) . . ?
C21 C20 C19 117.22(16) . . ?
C21 C20 N1 115.66(16) . . ?
N4 C10 C9 121.48(19) . . ?
N3 C18 C1 115.80(16) . . ?
N3 C18 C14 121.55(18) . . ?
C14 C18 C1 122.61(17) . . ?
C11 C7 C6 121.17(18) . . ?
C11 C7 C8 117.15(19) . . ?
C8 C7 C6 121.55(19) . . ?
C22 C23 C24 118.82(18) . . ?
C18 C14 C13 116.48(17) . . ?
C15 C14 C18 118.13(19) . . ?
C15 C14 C13 125.38(19) . . ?
C9 C8 C7 121.16(19) . . ?
C8 C9 C10 118.27(19) . . ?
C17 C16 C15 118.82(19) . . ?
N3 C17 C16 121.9(2) . . ?
C23 C24 C19 123.39(19) . . ?
C14 C13 C12 110.37(17) . . ?
C2 C12 C13 112.93(17) . . ?
C14 C15 C16 120.2(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C5
_database_code_depnum_ccdc_archive 'CCDC 1482932'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-08-18 downloaded from the CCDC.
;
_audit_creation_date             2016-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H36 Al2 N4'
_chemical_formula_sum            'C30 H36 Al2 N4'
_chemical_formula_weight         506.59
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.710(7)
_cell_length_b                   8.9100(18)
_cell_length_c                   18.770(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.07(3)
_cell_angle_gamma                90.00
_cell_volume                     5697(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9005
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4850
_cell_measurement_theta_min      1.7774
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.061
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36304
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.21
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 39.9737
	          2theta: -19.8357
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.2700
	             XTD: 39.9737
	          2theta: -19.8357
scan:
	Number of images: 328
	           Slice: -110.0000 - 54.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 39.9737
	          2theta: -19.8357
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             6965
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0181
_diffrn_orient_matrix_UB_12      -0.0147
_diffrn_orient_matrix_UB_13      -0.0178
_diffrn_orient_matrix_UB_21      0.0634
_diffrn_orient_matrix_UB_22      0.0283
_diffrn_orient_matrix_UB_23      -0.0882
_diffrn_orient_matrix_UB_31      0.0227
_diffrn_orient_matrix_UB_32      -0.0493
_diffrn_orient_matrix_UB_33      0.0005
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6259
_reflns_number_total             6542
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      1.223
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0361P)²+9.8606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1437
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C13(H13A,H13B), C6(H6A,H6B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C24(H24), C16(H16), C9(H9), C17(H17), C26(H26), C8(H8)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Al2 Al 0.13886(2) 0.32526(8) 0.20115(4) 0.02634(16) Uani 1 d . . .
Al1 Al 0.08455(2) 0.21533(8) -0.08464(4) 0.02838(17) Uani 1 d . . .
N1 N 0.12737(5) 0.1658(2) -0.00959(9) 0.0247(4) Uani 1 d . . .
N3 N 0.05956(5) 0.0376(2) -0.05146(10) 0.0272(4) Uani 1 d . . .
N2 N 0.16947(5) 0.2525(2) 0.13909(9) 0.0240(4) Uani 1 d . . .
N4 N 0.15862(6) 0.1469(2) 0.26125(10) 0.0270(4) Uani 1 d . . .
C4 C 0.21342(7) 0.0392(3) 0.12084(12) 0.0277(5) Uani 1 d . . .
H4A H 0.2108 0.0528 0.0689 0.033 Uiso 1 calc . . R
H4B H 0.2349 0.1019 0.1448 0.033 Uiso 1 calc . . R
C3 C 0.17514(6) 0.0889(2) 0.14414(11) 0.0235(4) Uani 1 d . . .
C11 C 0.17978(6) 0.0558(2) 0.22553(11) 0.0250(4) Uani 1 d . . .
C22 C 0.17621(6) 0.3218(2) 0.07516(11) 0.0241(4) Uani 1 d . . .
C1 C 0.12061(6) 0.0477(2) 0.03522(11) 0.0230(4) Uani 1 d . . .
C21 C 0.15758(6) 0.2737(2) 0.00522(11) 0.0237(4) Uani 1 d . . .
C15 C 0.07443(7) -0.1733(3) 0.02839(12) 0.0281(5) Uani 1 d . . .
C19 C 0.08386(6) -0.0328(3) 0.00360(11) 0.0247(4) Uani 1 d . . .
C2 C 0.14008(6) 0.0013(2) 0.10147(11) 0.0242(4) Uani 1 d . . .
C7 C 0.20355(7) -0.0574(3) 0.26071(13) 0.0306(5) Uani 1 d . . .
C23 C 0.20130(7) 0.4453(3) 0.08102(12) 0.0284(5) Uani 1 d . . .
H23 H 0.2129 0.4790 0.1270 0.034 Uiso 1 calc . . R
C30 C 0.15869(8) 0.5132(3) 0.24895(13) 0.0362(6) Uani 1 d . . .
H30A H 0.1835 0.4951 0.2805 0.054 Uiso 1 calc . . GR
H30B H 0.1403 0.5504 0.2769 0.054 Uiso 1 calc . . GR
H30C H 0.1620 0.5860 0.2129 0.054 Uiso 1 calc . . GR
C25 C 0.19290(7) 0.4684(3) -0.04753(12) 0.0318(5) Uani 1 d . . .
H25 H 0.1987 0.5150 -0.0885 0.038 Uiso 1 calc . . R
C5 C 0.22287(7) -0.1254(3) 0.14008(13) 0.0330(5) Uani 1 d . . .
H5A H 0.2014 -0.1880 0.1159 0.040 Uiso 1 calc . . R
H5B H 0.2464 -0.1543 0.1226 0.040 Uiso 1 calc . . R
C13 C 0.12429(7) -0.1304(3) 0.13866(12) 0.0306(5) Uani 1 d . . .
H13A H 0.1458 -0.1775 0.1717 0.037 Uiso 1 calc . . R
H13B H 0.1058 -0.0932 0.1673 0.037 Uiso 1 calc . . R
C18 C 0.02462(7) -0.0252(3) -0.08181(13) 0.0327(5) Uani 1 d . . .
C24 C 0.20960(7) 0.5199(3) 0.02084(13) 0.0328(5) Uani 1 d . . .
H24 H 0.2261 0.6030 0.0264 0.039 Uiso 1 calc . . R
C16 C 0.03882(7) -0.2363(3) -0.00292(13) 0.0353(5) Uani 1 d . . .
H16 H 0.0317 -0.3296 0.0127 0.042 Uiso 1 calc . . R
C9 C 0.18108(8) 0.0114(3) 0.36961(13) 0.0411(6) Uani 1 d . . .
H9 H 0.1810 -0.0045 0.4186 0.049 Uiso 1 calc . . R
C27 C 0.08711(8) 0.1767(3) -0.18699(12) 0.0377(6) Uani 1 d . . .
H27A H 0.1131 0.1981 -0.1948 0.057 Uiso 1 calc . . GR
H27B H 0.0686 0.2399 -0.2177 0.057 Uiso 1 calc . . GR
H27C H 0.0809 0.0734 -0.1983 0.057 Uiso 1 calc . . GR
C17 C 0.01362(7) -0.1611(3) -0.05758(14) 0.0389(6) Uani 1 d . . .
H17 H -0.0106 -0.2024 -0.0777 0.047 Uiso 1 calc . . R
C26 C 0.16750(7) 0.3472(3) -0.05473(12) 0.0293(5) Uani 1 d . . .
H26 H 0.1566 0.3133 -0.1011 0.035 Uiso 1 calc . . R
C8 C 0.20376(8) -0.0773(3) 0.33437(14) 0.0385(6) Uani 1 d . . .
H8 H 0.2194 -0.1516 0.3600 0.046 Uiso 1 calc . . R
C6 C 0.22922(7) -0.1519(3) 0.22207(14) 0.0355(6) Uani 1 d . . .
H6A H 0.2243 -0.2569 0.2307 0.043 Uiso 1 calc . . R
H6B H 0.2565 -0.1314 0.2430 0.043 Uiso 1 calc . . R
C14 C 0.10403(8) -0.2475(3) 0.08577(13) 0.0352(6) Uani 1 d . . .
H14A H 0.1233 -0.2995 0.0636 0.042 Uiso 1 calc . . R
H14B H 0.0912 -0.3208 0.1114 0.042 Uiso 1 calc . . R
C10 C 0.15831(7) 0.1243(3) 0.33241(12) 0.0335(5) Uani 1 d . . .
C28 C 0.05928(9) 0.4023(3) -0.06296(17) 0.0501(7) Uani 1 d . . .
H28A H 0.0520 0.3944 -0.0163 0.075 Uiso 1 calc . . GR
H28B H 0.0362 0.4196 -0.0994 0.075 Uiso 1 calc . . GR
H28C H 0.0772 0.4844 -0.0626 0.075 Uiso 1 calc . . GR
C29 C 0.08170(8) 0.3067(4) 0.17083(17) 0.0520(8) Uani 1 d . . .
H29A H 0.0729 0.3696 0.1294 0.078 Uiso 1 calc . . GR
H29B H 0.0692 0.3371 0.2099 0.078 Uiso 1 calc . . GR
H29C H 0.0750 0.2042 0.1583 0.078 Uiso 1 calc . . GR
C12 C 0.13228(9) 0.2221(3) 0.36756(14) 0.0457(7) Uani 1 d . . .
H12A H 0.1368 0.3254 0.3573 0.069 Uiso 1 calc . . GR
H12B H 0.1380 0.2062 0.4191 0.069 Uiso 1 calc . . GR
H12C H 0.1053 0.1974 0.3488 0.069 Uiso 1 calc . . GR
C20 C -0.00090(8) 0.0598(4) -0.14202(14) 0.0451(7) Uani 1 d . . .
H20A H -0.0022 0.1632 -0.1283 0.068 Uiso 1 calc . . GR
H20B H -0.0268 0.0176 -0.1510 0.068 Uiso 1 calc . . GR
H20C H 0.0100 0.0529 -0.1853 0.068 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al2 N2 1.839(2) . ?
Al2 N4 1.993(2) . ?
Al2 C30 1.961(3) . ?
Al2 C29 1.963(3) . ?
Al1 N1 1.893(2) . ?
Al1 N3 1.964(2) . ?
Al1 C27 1.970(2) . ?
Al1 C28 1.961(3) . ?
N1 C1 1.394(3) . ?
N1 C21 1.411(3) . ?
N3 C19 1.356(3) . ?
N3 C18 1.358(3) . ?
N2 C3 1.471(3) . ?
N2 C22 1.408(3) . ?
N4 C11 1.356(3) . ?
N4 C10 1.353(3) . ?
C4 C3 1.541(3) . ?
C4 C5 1.531(3) . ?
C3 C11 1.534(3) . ?
C3 C2 1.536(3) . ?
C11 C7 1.387(3) . ?
C22 C21 1.414(3) . ?
C22 C23 1.395(3) . ?
C1 C19 1.485(3) . ?
C1 C2 1.361(3) . ?
C21 C26 1.401(3) . ?
C15 C19 1.396(3) . ?
C15 C16 1.382(3) . ?
C15 C14 1.493(3) . ?
C2 C13 1.520(3) . ?
C7 C8 1.393(3) . ?
C7 C6 1.509(4) . ?
C23 C24 1.388(3) . ?
C25 C24 1.381(3) . ?
C25 C26 1.384(3) . ?
C5 C6 1.530(3) . ?
C13 C14 1.516(3) . ?
C18 C17 1.372(4) . ?
C18 C20 1.500(3) . ?
C16 C17 1.387(4) . ?
C9 C8 1.372(4) . ?
C9 C10 1.383(4) . ?
C10 C12 1.497(4) . ?

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 Al2 N4 84.25(8) . . ?
N2 Al2 C30 113.32(10) . . ?
N2 Al2 C29 117.48(12) . . ?
C30 Al2 N4 111.68(10) . . ?
C30 Al2 C29 116.81(13) . . ?
C29 Al2 N4 108.40(12) . . ?
N1 Al1 N3 84.69(8) . . ?
N1 Al1 C27 120.58(10) . . ?
N1 Al1 C28 111.23(11) . . ?
N3 Al1 C27 105.89(10) . . ?
C28 Al1 N3 112.14(12) . . ?
C28 Al1 C27 117.15(13) . . ?
C1 N1 Al1 115.19(14) . . ?
C1 N1 C21 126.89(17) . . ?
C21 N1 Al1 115.80(14) . . ?
C19 N3 Al1 111.54(14) . . ?
C19 N3 C18 120.3(2) . . ?
C18 N3 Al1 127.79(16) . . ?
C3 N2 Al2 113.24(14) . . ?
C22 N2 Al2 126.58(15) . . ?
C22 N2 C3 116.56(17) . . ?
C11 N4 Al2 110.97(14) . . ?
C10 N4 Al2 127.63(17) . . ?
C10 N4 C11 120.5(2) . . ?
C5 C4 C3 111.45(19) . . ?
N2 C3 C4 112.22(18) . . ?
N2 C3 C11 104.01(17) . . ?
N2 C3 C2 112.81(17) . . ?
C11 C3 C4 107.20(18) . . ?
C11 C3 C2 110.04(17) . . ?
C2 C3 C4 110.23(18) . . ?
N4 C11 C3 114.46(19) . . ?
N4 C11 C7 121.9(2) . . ?
C7 C11 C3 123.6(2) . . ?
N2 C22 C21 122.48(19) . . ?
C23 C22 N2 118.81(19) . . ?
C23 C22 C21 118.7(2) . . ?
N1 C1 C19 110.78(18) . . ?
C2 C1 N1 132.00(19) . . ?
C2 C1 C19 117.13(19) . . ?
N1 C21 C22 125.44(19) . . ?
C26 C21 N1 116.65(19) . . ?
C26 C21 C22 117.7(2) . . ?
C19 C15 C14 117.7(2) . . ?
C16 C15 C19 118.1(2) . . ?
C16 C15 C14 124.2(2) . . ?
N3 C19 C1 116.22(19) . . ?
N3 C19 C15 121.2(2) . . ?
C15 C19 C1 122.6(2) . . ?
C1 C2 C3 121.77(19) . . ?
C1 C2 C13 119.67(19) . . ?
C13 C2 C3 118.20(18) . . ?
C11 C7 C8 117.1(2) . . ?
C11 C7 C6 121.9(2) . . ?
C8 C7 C6 121.0(2) . . ?
C24 C23 C22 122.5(2) . . ?
C24 C25 C26 119.7(2) . . ?
C6 C5 C4 111.6(2) . . ?
C14 C13 C2 113.14(19) . . ?
N3 C18 C17 120.5(2) . . ?
N3 C18 C20 117.3(2) . . ?
C17 C18 C20 122.2(2) . . ?
C25 C24 C23 118.8(2) . . ?
C15 C16 C17 120.2(2) . . ?
C8 C9 C10 120.1(2) . . ?
C18 C17 C16 119.7(2) . . ?
C25 C26 C21 122.5(2) . . ?
C9 C8 C7 120.7(2) . . ?
C7 C6 C5 114.4(2) . . ?
C15 C14 C13 109.6(2) . . ?
N4 C10 C9 119.7(2) . . ?
N4 C10 C12 117.9(2) . . ?
C9 C10 C12 122.4(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#==END
