# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_compound1S
_database_code_depnum_ccdc_archive 'CCDC 1589242'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H47 N O'
_chemical_formula_weight         629.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5254(5)
_cell_length_b                   25.7341(15)
_cell_length_c                   16.0537(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.564(2)
_cell_angle_gamma                90.00
_cell_volume                     3462.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6934
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51425
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         26.25
_reflns_number_total             6934
_reflns_number_gt                3760
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0716P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6934
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1313
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7628(2) 0.62039(10) 0.46079(13) 0.0803(8) Uani 1 1 d . . .
N1 N 0.6065(2) 0.63778(7) 0.33674(12) 0.0262(5) Uani 1 1 d . . .
H1 H 0.5077 0.6406 0.3091 0.031 Uiso 1 1 calc R . .
C1 C 0.6290(3) 0.62593(10) 0.41964(17) 0.0361(6) Uani 1 1 d . . .
C2 C 0.4816(3) 0.62089(9) 0.46018(15) 0.0290(6) Uani 1 1 d . . .
C3 C 0.4970(3) 0.66114(11) 0.53130(18) 0.0496(8) Uani 1 1 d . . .
H3A H 0.4957 0.6965 0.5069 0.060 Uiso 1 1 calc R . .
H3B H 0.6001 0.6563 0.5705 0.060 Uiso 1 1 calc R . .
C4 C 0.3223(3) 0.62855(11) 0.40038(16) 0.0412(7) Uani 1 1 d . . .
H4A H 0.3103 0.6022 0.3547 0.049 Uiso 1 1 calc R . .
H4B H 0.3193 0.6634 0.3739 0.049 Uiso 1 1 calc R . .
C5 C 0.4835(3) 0.56711(10) 0.50120(17) 0.0427(7) Uani 1 1 d . . .
H5A H 0.5861 0.5619 0.5406 0.051 Uiso 1 1 calc R . .
H5B H 0.4741 0.5400 0.4568 0.051 Uiso 1 1 calc R . .
C6 C 0.3453(3) 0.56175(10) 0.54980(17) 0.0400(7) Uani 1 1 d . . .
H6 H 0.3481 0.5263 0.5756 0.048 Uiso 1 1 calc R . .
C7 C 0.3598(4) 0.65564(11) 0.58040(19) 0.0510(8) Uani 1 1 d . . .
H7 H 0.3718 0.6823 0.6264 0.061 Uiso 1 1 calc R . .
C8 C 0.1840(3) 0.62338(13) 0.44973(19) 0.0558(9) Uani 1 1 d . . .
H8 H 0.0798 0.6289 0.4105 0.067 Uiso 1 1 calc R . .
C9 C 0.2046(4) 0.66409(12) 0.5203(2) 0.0647(10) Uani 1 1 d . . .
H9A H 0.2032 0.6993 0.4954 0.078 Uiso 1 1 calc R . .
H9B H 0.1150 0.6616 0.5516 0.078 Uiso 1 1 calc R . .
C10 C 0.3626(3) 0.60202(10) 0.61901(17) 0.0446(7) Uani 1 1 d . . .
H10A H 0.4644 0.5967 0.6590 0.054 Uiso 1 1 calc R . .
H10B H 0.2741 0.5986 0.6509 0.054 Uiso 1 1 calc R . .
C11 C 0.1881(3) 0.56891(11) 0.48863(17) 0.0519(8) Uani 1 1 d . . .
H11A H 0.0979 0.5647 0.5191 0.062 Uiso 1 1 calc R . .
H11B H 0.1778 0.5424 0.4433 0.062 Uiso 1 1 calc R . .
C12 C 0.7335(3) 0.64618(8) 0.29017(14) 0.0255(5) Uani 1 1 d . . .
C13 C 0.7872(3) 0.60450(8) 0.24757(14) 0.0245(5) Uani 1 1 d . . .
C14 C 0.9020(3) 0.61393(9) 0.19778(15) 0.0280(6) Uani 1 1 d . . .
H14 H 0.9414 0.5857 0.1695 0.034 Uiso 1 1 calc R . .
C15 C 0.9604(3) 0.66405(9) 0.18846(15) 0.0266(6) Uani 1 1 d . . .
C16 C 0.9088(3) 0.70387(8) 0.23567(14) 0.0271(6) Uani 1 1 d . . .
H16 H 0.9522 0.7377 0.2327 0.033 Uiso 1 1 calc R . .
C17 C 0.7960(3) 0.69608(8) 0.28706(14) 0.0244(5) Uani 1 1 d . . .
C18 C 0.7350(3) 0.73945(8) 0.33777(15) 0.0281(6) Uani 1 1 d . . .
H18 H 0.7160 0.7226 0.3912 0.034 Uiso 1 1 calc R . .
C19 C 0.5734(3) 0.75917(8) 0.29410(15) 0.0274(6) Uani 1 1 d . . .
C20 C 0.4566(3) 0.76886(9) 0.34253(16) 0.0326(6) Uani 1 1 d . . .
H20 H 0.4805 0.7632 0.4020 0.039 Uiso 1 1 calc R . .
C21 C 0.3057(3) 0.78661(9) 0.30546(17) 0.0353(6) Uani 1 1 d . . .
H21 H 0.2268 0.7921 0.3394 0.042 Uiso 1 1 calc R . .
C22 C 0.2709(3) 0.79615(9) 0.22019(17) 0.0352(6) Uani 1 1 d . . .
H22 H 0.1683 0.8086 0.1950 0.042 Uiso 1 1 calc R . .
C23 C 0.3856(3) 0.78760(9) 0.17067(16) 0.0369(6) Uani 1 1 d . . .
H23 H 0.3624 0.7948 0.1116 0.044 Uiso 1 1 calc R . .
C24 C 0.5351(3) 0.76842(9) 0.20782(16) 0.0332(6) Uani 1 1 d . . .
H24 H 0.6121 0.7616 0.1733 0.040 Uiso 1 1 calc R . .
C25 C 0.8533(3) 0.78291(9) 0.36616(15) 0.0272(6) Uani 1 1 d . . .
C26 C 0.9545(3) 0.77919(9) 0.44408(15) 0.0337(6) Uani 1 1 d . . .
H26 H 0.9503 0.7489 0.4775 0.040 Uiso 1 1 calc R . .
C27 C 1.0615(3) 0.81817(10) 0.47458(17) 0.0387(7) Uani 1 1 d . . .
H27 H 1.1295 0.8146 0.5282 0.046 Uiso 1 1 calc R . .
C28 C 1.0690(3) 0.86274(10) 0.42626(17) 0.0369(6) Uani 1 1 d . . .
H28 H 1.1425 0.8897 0.4463 0.044 Uiso 1 1 calc R . .
C29 C 0.9689(3) 0.86722(9) 0.34948(16) 0.0331(6) Uani 1 1 d . . .
H29 H 0.9732 0.8976 0.3163 0.040 Uiso 1 1 calc R . .
C30 C 0.8611(3) 0.82799(9) 0.31932(16) 0.0314(6) Uani 1 1 d . . .
H30 H 0.7921 0.8320 0.2661 0.038 Uiso 1 1 calc R . .
C31 C 0.7152(3) 0.55076(8) 0.25477(15) 0.0276(6) Uani 1 1 d . . .
H31 H 0.6911 0.5488 0.3133 0.033 Uiso 1 1 calc R . .
C32 C 0.5560(3) 0.54387(8) 0.19501(15) 0.0280(6) Uani 1 1 d . . .
C33 C 0.4353(3) 0.51533(9) 0.22067(18) 0.0392(7) Uani 1 1 d . . .
H33 H 0.4498 0.5026 0.2771 0.047 Uiso 1 1 calc R . .
C34 C 0.2950(3) 0.50515(10) 0.16560(19) 0.0470(8) Uani 1 1 d . . .
H34 H 0.2131 0.4858 0.1844 0.056 Uiso 1 1 calc R . .
C35 C 0.2726(3) 0.52289(10) 0.08320(19) 0.0457(7) Uani 1 1 d . . .
H35 H 0.1769 0.5150 0.0448 0.055 Uiso 1 1 calc R . .
C36 C 0.3893(3) 0.55197(10) 0.05699(18) 0.0419(7) Uani 1 1 d . . .
H36 H 0.3737 0.5649 0.0006 0.050 Uiso 1 1 calc R . .
C37 C 0.5296(3) 0.56249(9) 0.11277(16) 0.0344(6) Uani 1 1 d . . .
H37 H 0.6095 0.5829 0.0942 0.041 Uiso 1 1 calc R . .
C38 C 0.8286(3) 0.50550(9) 0.24760(16) 0.0304(6) Uani 1 1 d . . .
C39 C 0.8242(3) 0.47728(10) 0.17394(19) 0.0447(7) Uani 1 1 d . . .
H39 H 0.7535 0.4877 0.1239 0.054 Uiso 1 1 calc R . .
C40 C 0.9201(3) 0.43443(10) 0.1715(2) 0.0560(9) Uani 1 1 d . . .
H40 H 0.9151 0.4156 0.1201 0.067 Uiso 1 1 calc R . .
C41 C 1.0221(4) 0.41897(11) 0.2425(3) 0.0581(9) Uani 1 1 d . . .
H41 H 1.0864 0.3889 0.2410 0.070 Uiso 1 1 calc R . .
C42 C 1.0323(3) 0.44666(12) 0.3164(2) 0.0592(9) Uani 1 1 d . . .
H42 H 1.1054 0.4364 0.3656 0.071 Uiso 1 1 calc R . .
C43 C 0.9348(3) 0.49012(11) 0.31878(18) 0.0434(7) Uani 1 1 d . . .
H43 H 0.9418 0.5092 0.3699 0.052 Uiso 1 1 calc R . .
C44 C 1.0788(3) 0.67491(9) 0.13063(15) 0.0295(6) Uani 1 1 d . . .
H44 H 1.0799 0.7134 0.1216 0.035 Uiso 1 1 calc R . .
C45 C 1.2474(3) 0.65897(9) 0.17169(16) 0.0372(6) Uani 1 1 d . . .
H45A H 1.2821 0.6796 0.2230 0.056 Uiso 1 1 calc R . .
H45B H 1.3199 0.6650 0.1319 0.056 Uiso 1 1 calc R . .
H45C H 1.2485 0.6220 0.1866 0.056 Uiso 1 1 calc R . .
C46 C 1.0315(3) 0.64976(10) 0.04363(16) 0.0404(7) Uani 1 1 d . . .
H46A H 1.0291 0.6119 0.0500 0.061 Uiso 1 1 calc R . .
H46B H 1.1094 0.6591 0.0082 0.061 Uiso 1 1 calc R . .
H46C H 0.9255 0.6621 0.0167 0.061 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.217(3) . ?
N1 C1 1.344(3) . ?
N1 C12 1.440(3) . ?
N1 H1 0.8800 . ?
C1 C2 1.522(3) . ?
C2 C4 1.526(3) . ?
C2 C3 1.529(3) . ?
C2 C5 1.532(3) . ?
C3 C7 1.532(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C8 1.542(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.534(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C10 1.507(4) . ?
C6 C11 1.520(4) . ?
C6 H6 1.0000 . ?
C7 C9 1.503(4) . ?
C7 C10 1.511(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.530(4) . ?
C8 C11 1.532(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.394(3) . ?
C12 C17 1.395(3) . ?
C13 C14 1.393(3) . ?
C13 C31 1.526(3) . ?
C14 C15 1.401(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 C44 1.517(3) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.527(3) . ?
C18 C19 1.514(3) . ?
C18 C25 1.519(3) . ?
C18 H18 1.0000 . ?
C19 C24 1.384(3) . ?
C19 C20 1.393(3) . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.369(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 C30 1.391(3) . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.522(3) . ?
C31 C38 1.531(3) . ?
C31 H31 1.0000 . ?
C32 C37 1.384(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.376(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.380(3) . ?
C38 C39 1.383(3) . ?
C39 C40 1.378(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.361(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.524(3) . ?
C44 C46 1.525(3) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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
C1 N1 C12 124.3(2) . . ?
C1 N1 H1 117.8 . . ?
C12 N1 H1 117.8 . . ?
O1 C1 N1 120.9(2) . . ?
O1 C1 C2 121.5(2) . . ?
N1 C1 C2 117.6(2) . . ?
C1 C2 C4 115.4(2) . . ?
C1 C2 C3 107.3(2) . . ?
C4 C2 C3 109.1(2) . . ?
C1 C2 C5 108.45(19) . . ?
C4 C2 C5 109.0(2) . . ?
C3 C2 C5 107.4(2) . . ?
C2 C3 C7 110.6(2) . . ?
C2 C3 H3A 109.5 . . ?
C7 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C7 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C2 C4 C8 110.0(2) . . ?
C2 C4 H4A 109.7 . . ?
C8 C4 H4A 109.7 . . ?
C2 C4 H4B 109.7 . . ?
C8 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C2 C5 C6 110.6(2) . . ?
C2 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C10 C6 C11 110.4(2) . . ?
C10 C6 C5 109.4(2) . . ?
C11 C6 C5 109.2(2) . . ?
C10 C6 H6 109.3 . . ?
C11 C6 H6 109.3 . . ?
C5 C6 H6 109.3 . . ?
C9 C7 C10 109.9(2) . . ?
C9 C7 C3 108.8(2) . . ?
C10 C7 C3 109.8(2) . . ?
C9 C7 H7 109.4 . . ?
C10 C7 H7 109.4 . . ?
C3 C7 H7 109.4 . . ?
C9 C8 C11 109.5(2) . . ?
C9 C8 C4 109.1(2) . . ?
C11 C8 C4 109.0(2) . . ?
C9 C8 H8 109.8 . . ?
C11 C8 H8 109.8 . . ?
C4 C8 H8 109.8 . . ?
C7 C9 C8 110.1(2) . . ?
C7 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C7 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C6 C10 C7 109.5(2) . . ?
C6 C10 H10A 109.8 . . ?
C7 C10 H10A 109.8 . . ?
C6 C10 H10B 109.8 . . ?
C7 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C6 C11 C8 109.0(2) . . ?
C6 C11 H11A 109.9 . . ?
C8 C11 H11A 109.9 . . ?
C6 C11 H11B 109.9 . . ?
C8 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C13 C12 C17 121.9(2) . . ?
C13 C12 N1 119.02(19) . . ?
C17 C12 N1 119.02(19) . . ?
C14 C13 C12 118.41(19) . . ?
C14 C13 C31 122.39(19) . . ?
C12 C13 C31 119.17(19) . . ?
C13 C14 C15 121.5(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 117.7(2) . . ?
C16 C15 C44 120.6(2) . . ?
C14 C15 C44 121.6(2) . . ?
C17 C16 C15 122.6(2) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C12 117.6(2) . . ?
C16 C17 C18 123.39(19) . . ?
C12 C17 C18 118.95(19) . . ?
C19 C18 C25 112.94(18) . . ?
C19 C18 C17 111.58(19) . . ?
C25 C18 C17 115.22(18) . . ?
C19 C18 H18 105.4 . . ?
C25 C18 H18 105.4 . . ?
C17 C18 H18 105.4 . . ?
C24 C19 C20 117.8(2) . . ?
C24 C19 C18 123.3(2) . . ?
C20 C19 C18 119.0(2) . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 121.2(2) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C30 117.5(2) . . ?
C26 C25 C18 119.3(2) . . ?
C30 C25 C18 123.2(2) . . ?
C27 C26 C25 122.0(2) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 119.6(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 119.1(2) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 120.8(2) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C13 112.48(18) . . ?
C32 C31 C38 111.47(18) . . ?
C13 C31 C38 114.57(18) . . ?
C32 C31 H31 105.8 . . ?
C13 C31 H31 105.8 . . ?
C38 C31 H31 105.8 . . ?
C37 C32 C33 117.9(2) . . ?
C37 C32 C31 122.1(2) . . ?
C33 C32 C31 119.9(2) . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.3(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C32 C37 C36 121.3(2) . . ?
C32 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C43 C38 C39 117.9(2) . . ?
C43 C38 C31 118.9(2) . . ?
C39 C38 C31 123.1(2) . . ?
C40 C39 C38 121.5(3) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 119.7(3) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C38 C43 C42 120.7(3) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C15 C44 C45 111.5(2) . . ?
C15 C44 C46 112.86(19) . . ?
C45 C44 C46 110.6(2) . . ?
C15 C44 H44 107.2 . . ?
C45 C44 H44 107.2 . . ?
C46 C44 H44 107.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C12 N1 C1 O1 -1.6(4) . . . . ?
C12 N1 C1 C2 177.09(19) . . . . ?
O1 C1 C2 C4 -179.6(3) . . . . ?
N1 C1 C2 C4 1.6(3) . . . . ?
O1 C1 C2 C3 58.6(3) . . . . ?
N1 C1 C2 C3 -120.1(2) . . . . ?
O1 C1 C2 C5 -57.1(3) . . . . ?
N1 C1 C2 C5 124.2(2) . . . . ?
C1 C2 C3 C7 -175.3(2) . . . . ?
C4 C2 C3 C7 59.0(3) . . . . ?
C5 C2 C3 C7 -58.9(3) . . . . ?
C1 C2 C4 C8 -179.0(2) . . . . ?
C3 C2 C4 C8 -58.2(3) . . . . ?
C5 C2 C4 C8 58.7(3) . . . . ?
C1 C2 C5 C6 175.0(2) . . . . ?
C4 C2 C5 C6 -58.6(3) . . . . ?
C3 C2 C5 C6 59.4(3) . . . . ?
C2 C5 C6 C10 -60.9(3) . . . . ?
C2 C5 C6 C11 60.1(3) . . . . ?
C2 C3 C7 C9 -60.3(3) . . . . ?
C2 C3 C7 C10 60.1(3) . . . . ?
C2 C4 C8 C9 59.0(3) . . . . ?
C2 C4 C8 C11 -60.5(3) . . . . ?
C10 C7 C9 C8 -59.5(3) . . . . ?
C3 C7 C9 C8 60.8(3) . . . . ?
C11 C8 C9 C7 58.6(3) . . . . ?
C4 C8 C9 C7 -60.5(3) . . . . ?
C11 C6 C10 C7 -60.3(3) . . . . ?
C5 C6 C10 C7 59.9(3) . . . . ?
C9 C7 C10 C6 60.0(3) . . . . ?
C3 C7 C10 C6 -59.6(3) . . . . ?
C10 C6 C11 C8 59.4(3) . . . . ?
C5 C6 C11 C8 -60.9(3) . . . . ?
C9 C8 C11 C6 -58.0(3) . . . . ?
C4 C8 C11 C6 61.2(3) . . . . ?
C1 N1 C12 C13 93.0(3) . . . . ?
C1 N1 C12 C17 -88.8(3) . . . . ?
C17 C12 C13 C14 -2.7(3) . . . . ?
N1 C12 C13 C14 175.4(2) . . . . ?
C17 C12 C13 C31 179.1(2) . . . . ?
N1 C12 C13 C31 -2.7(3) . . . . ?
C12 C13 C14 C15 -1.5(3) . . . . ?
C31 C13 C14 C15 176.6(2) . . . . ?
C13 C14 C15 C16 4.6(3) . . . . ?
C13 C14 C15 C44 -176.7(2) . . . . ?
C14 C15 C16 C17 -3.8(3) . . . . ?
C44 C15 C16 C17 177.6(2) . . . . ?
C15 C16 C17 C12 -0.2(3) . . . . ?
C15 C16 C17 C18 -178.6(2) . . . . ?
C13 C12 C17 C16 3.6(3) . . . . ?
N1 C12 C17 C16 -174.6(2) . . . . ?
C13 C12 C17 C18 -178.0(2) . . . . ?
N1 C12 C17 C18 3.8(3) . . . . ?
C16 C17 C18 C19 100.7(2) . . . . ?
C12 C17 C18 C19 -77.7(3) . . . . ?
C16 C17 C18 C25 -29.8(3) . . . . ?
C12 C17 C18 C25 151.8(2) . . . . ?
C25 C18 C19 C24 88.6(3) . . . . ?
C17 C18 C19 C24 -43.0(3) . . . . ?
C25 C18 C19 C20 -91.1(2) . . . . ?
C17 C18 C19 C20 137.3(2) . . . . ?
C24 C19 C20 C21 0.8(3) . . . . ?
C18 C19 C20 C21 -179.5(2) . . . . ?
C19 C20 C21 C22 -1.7(3) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C20 C19 C24 C23 1.0(3) . . . . ?
C18 C19 C24 C23 -178.7(2) . . . . ?
C22 C23 C24 C19 -2.0(4) . . . . ?
C19 C18 C25 C26 139.8(2) . . . . ?
C17 C18 C25 C26 -90.4(3) . . . . ?
C19 C18 C25 C30 -37.3(3) . . . . ?
C17 C18 C25 C30 92.5(3) . . . . ?
C30 C25 C26 C27 -0.8(3) . . . . ?
C18 C25 C26 C27 -178.1(2) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C26 C25 C30 C29 1.1(3) . . . . ?
C18 C25 C30 C29 178.2(2) . . . . ?
C28 C29 C30 C25 -0.6(3) . . . . ?
C14 C13 C31 C32 -96.8(2) . . . . ?
C12 C13 C31 C32 81.3(3) . . . . ?
C14 C13 C31 C38 31.8(3) . . . . ?
C12 C13 C31 C38 -150.1(2) . . . . ?
C13 C31 C32 C37 40.9(3) . . . . ?
C38 C31 C32 C37 -89.4(3) . . . . ?
C13 C31 C32 C33 -143.3(2) . . . . ?
C38 C31 C32 C33 86.4(3) . . . . ?
C37 C32 C33 C34 1.1(4) . . . . ?
C31 C32 C33 C34 -174.9(2) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C36 -1.8(4) . . . . ?
C34 C35 C36 C37 1.2(4) . . . . ?
C33 C32 C37 C36 -1.6(4) . . . . ?
C31 C32 C37 C36 174.3(2) . . . . ?
C35 C36 C37 C32 0.5(4) . . . . ?
C32 C31 C38 C43 -147.3(2) . . . . ?
C13 C31 C38 C43 83.5(3) . . . . ?
C32 C31 C38 C39 29.1(3) . . . . ?
C13 C31 C38 C39 -100.0(3) . . . . ?
C43 C38 C39 C40 1.3(4) . . . . ?
C31 C38 C39 C40 -175.2(2) . . . . ?
C38 C39 C40 C41 0.0(4) . . . . ?
C39 C40 C41 C42 -1.5(4) . . . . ?
C40 C41 C42 C43 1.5(4) . . . . ?
C39 C38 C43 C42 -1.2(4) . . . . ?
C31 C38 C43 C42 175.4(2) . . . . ?
C41 C42 C43 C38 -0.1(4) . . . . ?
C16 C15 C44 C45 100.3(3) . . . . ?
C14 C15 C44 C45 -78.3(3) . . . . ?
C16 C15 C44 C46 -134.5(2) . . . . ?
C14 C15 C44 C46 46.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.25
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_compound12
_database_code_depnum_ccdc_archive 'CCDC 1589249'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C134 H146 N4 Sr2'
_chemical_formula_weight         1987.79

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.5230(12)
_cell_length_b                   15.6316(6)
_cell_length_c                   22.9906(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.8260(10)
_cell_angle_gamma                90.00
_cell_volume                     10506.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10437
_cell_measurement_theta_min      1.77
_cell_measurement_theta_max      26.11

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4216
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            171144
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         26.11
_reflns_number_total             10437
_reflns_number_gt                7102
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.
 The adp and positional parameters of the hydride ligands were freely refined,
 anisotropically.
 One and a half molecules of benzene of solvation were refined in the asymmetric
 unit with their carbon atoms set as anisotropic. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0622P)²+21.8975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10437
_refine_ls_number_parameters     641
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.556998(10) 0.68453(2) 0.761081(16) 0.03183(11) Uani 1 1 d . . .
N1 N 0.54352(8) 0.73271(18) 0.64351(13) 0.0292(6) Uani 1 1 d . . .
N2 N 0.61163(8) 0.67438(17) 0.72280(13) 0.0275(6) Uani 1 1 d . . .
C26 C 0.72059(11) 0.5548(2) 0.81415(17) 0.0311(7) Uani 1 1 d . . .
H26 H 0.7305 0.4982 0.8156 0.037 Uiso 1 1 calc R . .
C37 C 0.70748(11) 0.8754(2) 0.85442(18) 0.0291(7) Uani 1 1 d . . .
C38 C 0.71031(12) 0.9348(2) 0.81260(19) 0.0405(9) Uani 1 1 d . . .
H38 H 0.6917 0.9281 0.7613 0.049 Uiso 1 1 calc R . .
C39 C 0.73978(14) 1.0039(3) 0.8442(2) 0.0482(10) Uani 1 1 d . . .
H39 H 0.7415 1.0438 0.8147 0.058 Uiso 1 1 calc R . .
C40 C 0.76660(13) 1.0148(3) 0.9181(2) 0.0450(9) Uani 1 1 d . . .
H40 H 0.7865 1.0626 0.9401 0.054 Uiso 1 1 calc R . .
C41 C 0.76426(13) 0.9557(3) 0.9600(2) 0.0454(10) Uani 1 1 d . . .
H41 H 0.7829 0.9627 1.0112 0.055 Uiso 1 1 calc R . .
C42 C 0.73544(11) 0.8870(2) 0.92889(18) 0.0359(8) Uani 1 1 d . . .
H42 H 0.7346 0.8466 0.9590 0.043 Uiso 1 1 calc R . .
C53 C 0.65923(11) 0.4204(2) 0.72022(18) 0.0319(8) Uani 1 1 d . . .
C46 C 0.63887(11) 0.5003(2) 0.72862(17) 0.0305(7) Uani 1 1 d . . .
H46 H 0.6144 0.5215 0.6786 0.037 Uiso 1 1 calc R . .
C25 C 0.67389(11) 0.5724(2) 0.76845(17) 0.0291(7) Uani 1 1 d . . .
C9 C 0.66839(13) 0.7162(2) 0.5824(2) 0.0421(9) Uani 1 1 d . . .
H9A H 0.6930 0.6909 0.6299 0.051 Uiso 1 1 calc R . .
H9B H 0.6801 0.7230 0.5533 0.051 Uiso 1 1 calc R . .
C27 C 0.75292(11) 0.6159(2) 0.85721(17) 0.0317(8) Uani 1 1 d . . .
C30 C 0.67307(11) 0.8031(2) 0.81841(17) 0.0279(7) Uani 1 1 d . . .
H30 H 0.6488 0.8220 0.7675 0.034 Uiso 1 1 calc R . .
C28 C 0.73751(10) 0.6971(2) 0.85734(17) 0.0288(7) Uani 1 1 d . . .
H28 H 0.7592 0.7395 0.8889 0.035 Uiso 1 1 calc R . .
C1 C 0.58392(11) 0.7136(2) 0.65840(17) 0.0269(7) Uani 1 1 d . . .
C12 C 0.50383(11) 0.7686(2) 0.58068(17) 0.0302(8) Uani 1 1 d . . .
C43 C 0.80385(11) 0.5924(2) 0.90505(19) 0.0375(8) Uani 1 1 d . . .
H43 H 0.8220 0.6466 0.9248 0.045 Uiso 1 1 calc R . .
C4 C 0.61132(12) 0.6445(2) 0.59146(19) 0.0357(8) Uani 1 1 d . . .
H4A H 0.5849 0.6049 0.5674 0.043 Uiso 1 1 calc R . .
H4B H 0.6365 0.6184 0.6381 0.043 Uiso 1 1 calc R . .
C58 C 0.66914(12) 0.4216(2) 0.67025(19) 0.0394(9) Uani 1 1 d . . .
H58 H 0.6606 0.4697 0.6393 0.047 Uiso 1 1 calc R . .
C10 C 0.65530(12) 0.8027(2) 0.59424(19) 0.0370(8) Uani 1 1 d . . .
H10 H 0.6825 0.8416 0.6192 0.044 Uiso 1 1 calc R . .
C8 C 0.62687(13) 0.6567(2) 0.5427(2) 0.0413(9) Uani 1 1 d . . .
H8 H 0.6355 0.6001 0.5338 0.050 Uiso 1 1 calc R . .
C31 C 0.64941(11) 0.7897(2) 0.85431(18) 0.0333(8) Uani 1 1 d . . .
C47 C 0.61634(12) 0.4825(2) 0.76584(19) 0.0345(8) Uani 1 1 d . . .
C52 C 0.57211(14) 0.4597(3) 0.7264(2) 0.0669(14) Uani 1 1 d U . .
H52 H 0.5547 0.4556 0.6750 0.080 Uiso 1 1 calc R . .
C51 C 0.55178(18) 0.4422(5) 0.7600(3) 0.102(2) Uani 1 1 d U . .
H51 H 0.5205 0.4262 0.7313 0.123 Uiso 1 1 calc R . .
C50 C 0.57593(17) 0.4475(3) 0.8332(3) 0.0638(13) Uani 1 1 d U . .
H50 H 0.5620 0.4330 0.8559 0.077 Uiso 1 1 calc R . .
C49 C 0.61803(19) 0.4724(4) 0.8717(3) 0.0853(17) Uani 1 1 d U . .
H49 H 0.6349 0.4781 0.9229 0.102 Uiso 1 1 calc R . .
C48 C 0.63878(18) 0.4908(4) 0.8384(2) 0.0864(19) Uani 1 1 d U . .
H48 H 0.6697 0.5097 0.8675 0.104 Uiso 1 1 calc R . .
C29 C 0.69133(11) 0.7181(2) 0.81263(17) 0.0270(7) Uani 1 1 d . . .
C5 C 0.63907(12) 0.7914(2) 0.64217(18) 0.0338(8) Uani 1 1 d . . .
H5A H 0.6304 0.8479 0.6500 0.041 Uiso 1 1 calc R . .
H5B H 0.6645 0.7685 0.6901 0.041 Uiso 1 1 calc R . .
C44 C 0.81653(13) 0.5474(3) 0.8602(2) 0.0504(10) Uani 1 1 d . . .
H44A H 0.7974 0.4964 0.8371 0.076 Uiso 1 1 calc R . .
H44B H 0.8488 0.5306 0.8920 0.076 Uiso 1 1 calc R . .
H44C H 0.8115 0.5865 0.8226 0.076 Uiso 1 1 calc R . .
C32 C 0.61655(12) 0.8488(3) 0.8407(2) 0.0421(9) Uani 1 1 d . . .
H32 H 0.6095 0.8962 0.8097 0.051 Uiso 1 1 calc R . .
C17 C 0.49553(12) 0.8577(2) 0.57808(19) 0.0387(9) Uani 1 1 d . . .
C18 C 0.53046(15) 0.9169(2) 0.6374(2) 0.0491(10) Uani 1 1 d . . .
H18 H 0.5581 0.8817 0.6731 0.059 Uiso 1 1 calc R . .
C13 C 0.47013(11) 0.7156(2) 0.52431(18) 0.0349(8) Uani 1 1 d . . .
C45 C 0.81624(13) 0.5375(3) 0.9682(2) 0.0529(11) Uani 1 1 d . . .
H45A H 0.8087 0.5678 0.9971 0.079 Uiso 1 1 calc R . .
H45B H 0.8491 0.5250 0.9986 0.079 Uiso 1 1 calc R . .
H45C H 0.7990 0.4838 0.9501 0.079 Uiso 1 1 calc R . .
C2 C 0.59767(11) 0.7300(2) 0.60662(17) 0.0279(7) Uani 1 1 d . . .
C11 C 0.61666(13) 0.8418(3) 0.5219(2) 0.0432(9) Uani 1 1 d . . .
H11A H 0.6268 0.8505 0.4910 0.052 Uiso 1 1 calc R . .
H11B H 0.6082 0.8982 0.5303 0.052 Uiso 1 1 calc R . .
C57 C 0.69116(12) 0.3538(3) 0.6655(2) 0.0442(9) Uani 1 1 d . . .
H57 H 0.6976 0.3551 0.6312 0.053 Uiso 1 1 calc R . .
C3 C 0.55962(12) 0.7697(2) 0.53230(18) 0.0375(8) Uani 1 1 d . . .
H3A H 0.5324 0.7319 0.5070 0.045 Uiso 1 1 calc R . .
H3B H 0.5506 0.8257 0.5402 0.045 Uiso 1 1 calc R . .
C6 C 0.57540(12) 0.7822(2) 0.48386(19) 0.0386(9) Uani 1 1 d . . .
H6 H 0.5499 0.8077 0.4363 0.046 Uiso 1 1 calc R . .
C56 C 0.70378(15) 0.2847(3) 0.7097(3) 0.0585(12) Uani 1 1 d . . .
H56 H 0.7191 0.2379 0.7064 0.070 Uiso 1 1 calc R . .
C24 C 0.65859(10) 0.6565(2) 0.76396(16) 0.0278(7) Uani 1 1 d . . .
C16 C 0.45472(14) 0.8900(3) 0.5184(2) 0.0477(10) Uani 1 1 d . . .
H16 H 0.4487 0.9494 0.5164 0.057 Uiso 1 1 calc R . .
C35 C 0.60398(13) 0.7713(3) 0.9175(2) 0.0556(12) Uani 1 1 d . . .
H35 H 0.5883 0.7647 0.9385 0.067 Uiso 1 1 calc R . .
C33 C 0.65969(12) 0.7224(3) 0.90095(18) 0.0410(9) Uani 1 1 d . . .
H33 H 0.6825 0.6823 0.9116 0.049 Uiso 1 1 calc R . .
C36 C 0.59392(13) 0.8391(3) 0.8723(2) 0.0513(11) Uani 1 1 d . . .
H36 H 0.5714 0.8796 0.8624 0.062 Uiso 1 1 calc R . .
C15 C 0.42266(14) 0.8387(3) 0.4618(2) 0.0494(11) Uani 1 1 d . . .
H15 H 0.3954 0.8630 0.4207 0.059 Uiso 1 1 calc R . .
C34 C 0.63713(13) 0.7122(3) 0.9327(2) 0.0537(11) Uani 1 1 d . . .
H34 H 0.6444 0.6655 0.9644 0.064 Uiso 1 1 calc R . .
C54 C 0.67109(14) 0.3495(3) 0.7627(2) 0.0526(11) Uani 1 1 d . . .
H54 H 0.6632 0.3463 0.7952 0.063 Uiso 1 1 calc R . .
C14 C 0.42993(12) 0.7529(3) 0.46457(19) 0.0449(10) Uani 1 1 d . . .
H14 H 0.4074 0.7178 0.4254 0.054 Uiso 1 1 calc R . .
C7 C 0.58855(13) 0.6961(2) 0.4711(2) 0.0440(9) Uani 1 1 d . . .
H7A H 0.5617 0.6575 0.4460 0.053 Uiso 1 1 calc R . .
H7B H 0.5985 0.7033 0.4397 0.053 Uiso 1 1 calc R . .
C21 C 0.47640(13) 0.6206(2) 0.52645(19) 0.0420(9) Uani 1 1 d . . .
H21 H 0.5096 0.6080 0.5638 0.050 Uiso 1 1 calc R . .
C22 C 0.46248(14) 0.5863(3) 0.4534(2) 0.0562(11) Uani 1 1 d . . .
H22A H 0.4297 0.5957 0.4161 0.084 Uiso 1 1 calc R . .
H22B H 0.4691 0.5249 0.4576 0.084 Uiso 1 1 calc R . .
H22C H 0.4798 0.6163 0.4395 0.084 Uiso 1 1 calc R . .
C55 C 0.69420(17) 0.2828(3) 0.7596(3) 0.0695(14) Uani 1 1 d . . .
H55 H 0.7036 0.2354 0.7915 0.083 Uiso 1 1 calc R . .
C19 C 0.51439(17) 0.9574(3) 0.6785(3) 0.0643(13) Uani 1 1 d . . .
H19A H 0.4863 0.9901 0.6447 0.096 Uiso 1 1 calc R . .
H19B H 0.5382 0.9957 0.7160 0.096 Uiso 1 1 calc R . .
H19C H 0.5083 0.9125 0.7014 0.096 Uiso 1 1 calc R . .
C65 C 0.70415(17) 0.2546(3) 0.9412(3) 0.0810(15) Uani 1 1 d D . .
H65 H 0.6729 0.2588 0.9006 0.097 Uiso 1 1 calc R . .
C23 C 0.44983(16) 0.5740(3) 0.5490(3) 0.0605(12) Uani 1 1 d . . .
H23A H 0.4609 0.5927 0.5977 0.091 Uiso 1 1 calc R . .
H23B H 0.4544 0.5121 0.5493 0.091 Uiso 1 1 calc R . .
H23C H 0.4172 0.5873 0.5143 0.091 Uiso 1 1 calc R . .
C66 C 0.72075(19) 0.1827(3) 0.9822(3) 0.0888(18) Uani 1 1 d D . .
H66 H 0.7012 0.1354 0.9710 0.107 Uiso 1 1 calc R . .
C20 C 0.54564(18) 0.9869(3) 0.6092(3) 0.0723(14) Uani 1 1 d . . .
H20A H 0.5550 0.9607 0.5813 0.108 Uiso 1 1 calc R . .
H20B H 0.5715 1.0185 0.6504 0.108 Uiso 1 1 calc R . .
H20C H 0.5202 1.0264 0.5780 0.108 Uiso 1 1 calc R . .
C61 C 0.6294(2) 0.0843(5) 0.8196(5) 0.110(2) Uani 1 1 d . . .
H61 H 0.6536 0.0436 0.8415 0.132 Uiso 1 1 calc R . .
C60 C 0.6210(4) 0.1339(7) 0.7652(6) 0.132(3) Uani 1 1 d . . .
H60 H 0.6401 0.1287 0.7500 0.158 Uiso 1 1 calc R . .
C59 C 0.5864(4) 0.1909(5) 0.7314(5) 0.123(3) Uani 1 1 d . . .
H59 H 0.5802 0.2232 0.6914 0.148 Uiso 1 1 calc R . .
C64 C 0.5600(3) 0.2019(4) 0.7560(4) 0.116(2) Uani 1 1 d . . .
H64 H 0.5365 0.2440 0.7348 0.139 Uiso 1 1 calc R . .
C63 C 0.5683(2) 0.1507(5) 0.8114(4) 0.0945(19) Uani 1 1 d . . .
H63 H 0.5499 0.1558 0.8278 0.113 Uiso 1 1 calc R . .
C62 C 0.6034(2) 0.0924(4) 0.8432(3) 0.0905(18) Uani 1 1 d . . .
H62 H 0.6094 0.0575 0.8818 0.109 Uiso 1 1 calc R . .
C67 C 0.7338(2) 0.3209(4) 0.9599(3) 0.123(3) Uani 1 1 d D . .
H67 H 0.7223 0.3717 0.9316 0.148 Uiso 1 1 calc R . .
H H 0.5000 0.778(3) 0.7500 0.030(12) Uiso 1 2 d S . .
HA H 0.5000 0.597(3) 0.7500 0.047(14) Uiso 1 2 d S . .


_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
Sr1 N1 2.554(2) . ?
Sr1 N2 2.624(2) . ?
Sr1 C1 3.087(3) . ?
Sr1 C32 3.147(4) . ?
Sr1 C31 3.165(3) . ?
Sr1 C36 3.171(4) . ?
Sr1 C33 3.209(3) . ?
Sr1 C35 3.212(4) . ?
Sr1 C34 3.238(4) . ?
Sr1 Sr1 3.8795(6) 2_656 ?
Sr1 H 2.43(3) . ?
Sr1 HA 2.38(3) . ?
N1 C1 1.333(4) . ?
N1 C12 1.411(4) . ?
N2 C1 1.340(4) . ?
N2 C24 1.403(4) . ?
C26 C27 1.373(5) . ?
C26 C25 1.393(4) . ?
C26 H26 0.9500 . ?
C37 C42 1.382(4) . ?
C37 C38 1.385(5) . ?
C37 C30 1.515(4) . ?
C38 C39 1.384(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.368(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C53 C54 1.365(5) . ?
C53 C58 1.397(5) . ?
C53 C46 1.524(5) . ?
C46 C47 1.527(4) . ?
C46 C25 1.530(5) . ?
C46 H46 1.0000 . ?
C25 C24 1.408(5) . ?
C9 C10 1.513(5) . ?
C9 C8 1.529(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C27 C28 1.389(5) . ?
C27 C43 1.534(5) . ?
C30 C31 1.526(4) . ?
C30 C29 1.527(4) . ?
C30 H30 1.0000 . ?
C28 C29 1.389(4) . ?
C28 H28 0.9500 . ?
C1 C2 1.566(4) . ?
C12 C13 1.403(5) . ?
C12 C17 1.420(5) . ?
C43 C45 1.505(5) . ?
C43 C44 1.531(5) . ?
C43 H43 1.0000 . ?
C4 C2 1.537(5) . ?
C4 C8 1.543(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C58 C57 1.374(5) . ?
C58 H58 0.9500 . ?
C10 C11 1.522(5) . ?
C10 C5 1.543(4) . ?
C10 H10 1.0000 . ?
C8 C7 1.511(5) . ?
C8 H8 1.0000 . ?
C31 C33 1.383(5) . ?
C31 C32 1.395(5) . ?
C47 C52 1.343(5) . ?
C47 C48 1.354(5) . ?
C52 C51 1.382(6) . ?
C52 H52 0.9500 . ?
C51 C50 1.356(7) . ?
C51 H51 0.9500 . ?
C50 C49 1.291(7) . ?
C50 H50 0.9500 . ?
C49 C48 1.393(6) . ?
C49 H49 0.9500 . ?
C48 H48 0.9500 . ?
C29 C24 1.417(5) . ?
C5 C2 1.548(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C32 C36 1.397(5) . ?
C32 H32 0.9500 . ?
C17 C16 1.381(5) . ?
C17 C18 1.503(5) . ?
C18 C19 1.517(5) . ?
C18 C20 1.535(6) . ?
C18 H18 1.0000 . ?
C13 C14 1.402(5) . ?
C13 C21 1.499(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C2 C3 1.546(5) . ?
C11 C6 1.524(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C57 C56 1.360(6) . ?
C57 H57 0.9500 . ?
C3 C6 1.543(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 C7 1.516(5) . ?
C6 H6 1.0000 . ?
C56 C55 1.384(6) . ?
C56 H56 0.9500 . ?
C16 C15 1.371(6) . ?
C16 H16 0.9500 . ?
C35 C36 1.371(6) . ?
C35 C34 1.390(6) . ?
C35 H35 0.9500 . ?
C33 C34 1.400(5) . ?
C33 H33 0.9500 . ?
C36 H36 0.9500 . ?
C15 C14 1.360(6) . ?
C15 H15 0.9500 . ?
C34 H34 0.9500 . ?
C54 C55 1.371(6) . ?
C54 H54 0.9500 . ?
C14 H14 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C21 C23 1.531(5) . ?
C21 C22 1.532(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C55 H55 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C65 C66 1.354(4) . ?
C65 C67 1.368(4) . ?
C65 H65 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C66 C67 1.373(4) 7_657 ?
C66 H66 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C61 C60 1.341(11) . ?
C61 C62 1.355(8) . ?
C61 H61 0.9500 . ?
C60 C59 1.349(11) . ?
C60 H60 0.9500 . ?
C59 C64 1.392(10) . ?
C59 H59 0.9500 . ?
C64 C63 1.376(9) . ?
C64 H64 0.9500 . ?
C63 C62 1.372(9) . ?
C63 H63 0.9500 . ?
C62 H62 0.9500 . ?
C67 C66 1.373(4) 7_657 ?
C67 H67 0.9500 . ?

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 Sr1 N2 50.63(8) . . ?
N1 Sr1 C1 25.14(8) . . ?
N2 Sr1 C1 25.53(8) . . ?
N1 Sr1 C32 90.14(10) . . ?
N2 Sr1 C32 81.09(8) . . ?
C1 Sr1 C32 84.19(9) . . ?
N1 Sr1 C31 90.83(8) . . ?
N2 Sr1 C31 62.73(8) . . ?
C1 Sr1 C31 75.06(8) . . ?
C32 Sr1 C31 25.53(9) . . ?
N1 Sr1 C36 110.35(11) . . ?
N2 Sr1 C36 105.97(9) . . ?
C1 Sr1 C36 109.14(10) . . ?
C32 Sr1 C36 25.55(9) . . ?
C31 Sr1 C36 45.00(9) . . ?
N1 Sr1 C33 111.98(8) . . ?
N2 Sr1 C33 71.36(8) . . ?
C1 Sr1 C33 91.29(8) . . ?
C32 Sr1 C33 44.07(11) . . ?
C31 Sr1 C33 25.05(9) . . ?
C36 Sr1 C33 51.31(10) . . ?
N1 Sr1 C35 134.04(11) . . ?
N2 Sr1 C35 113.43(9) . . ?
C1 Sr1 C35 126.35(9) . . ?
C32 Sr1 C35 44.37(11) . . ?
C31 Sr1 C35 52.07(9) . . ?
C36 Sr1 C35 24.80(11) . . ?
C33 Sr1 C35 44.04(9) . . ?
N1 Sr1 C34 135.29(9) . . ?
N2 Sr1 C34 95.93(9) . . ?
C1 Sr1 C34 116.29(9) . . ?
C32 Sr1 C34 51.48(11) . . ?
C31 Sr1 C34 44.52(9) . . ?
C36 Sr1 C34 43.83(12) . . ?
C33 Sr1 C34 25.08(9) . . ?
C35 Sr1 C34 24.89(11) . . ?
N1 Sr1 Sr1 110.50(6) . 2_656 ?
N2 Sr1 Sr1 158.10(6) . 2_656 ?
C1 Sr1 Sr1 135.09(6) . 2_656 ?
C32 Sr1 Sr1 112.92(6) . 2_656 ?
C31 Sr1 Sr1 135.56(6) . 2_656 ?
C36 Sr1 Sr1 90.58(7) . 2_656 ?
C33 Sr1 Sr1 130.49(6) . 2_656 ?
C35 Sr1 Sr1 87.60(7) . 2_656 ?
C34 Sr1 Sr1 105.96(7) . 2_656 ?
N1 Sr1 H 95.9(4) . . ?
N2 Sr1 H 141.1(7) . . ?
C1 Sr1 H 118.5(5) . . ?
C32 Sr1 H 79.7(7) . . ?
C31 Sr1 H 105.0(7) . . ?
C36 Sr1 H 63.3(6) . . ?
C33 Sr1 H 114.1(5) . . ?
C35 Sr1 H 73.3(3) . . ?
C34 Sr1 H 98.0(2) . . ?
Sr1 Sr1 H 36.9(8) 2_656 . ?
N1 Sr1 HA 117.14(8) . . ?
N2 Sr1 HA 136.2(8) . . ?
C1 Sr1 HA 131.5(4) . . ?
C32 Sr1 HA 142.2(7) . . ?
C31 Sr1 HA 151.98(7) . . ?
C36 Sr1 HA 116.7(7) . . ?
C33 Sr1 HA 129.5(3) . . ?
C35 Sr1 HA 102.1(4) . . ?
C34 Sr1 HA 107.56(9) . . ?
Sr1 Sr1 HA 35.3(10) 2_656 . ?
H Sr1 HA 72.3(13) . . ?
C1 N1 C12 130.7(3) . . ?
C1 N1 Sr1 100.41(19) . . ?
C12 N1 Sr1 128.94(18) . . ?
C1 N2 C24 130.1(3) . . ?
C1 N2 Sr1 96.90(18) . . ?
C24 N2 Sr1 130.80(19) . . ?
C27 C26 C25 122.8(3) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C42 C37 C38 117.7(3) . . ?
C42 C37 C30 122.0(3) . . ?
C38 C37 C30 120.3(3) . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 119.1(4) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C37 121.1(3) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C54 C53 C58 118.2(3) . . ?
C54 C53 C46 123.0(3) . . ?
C58 C53 C46 118.7(3) . . ?
C53 C46 C47 113.0(3) . . ?
C53 C46 C25 112.5(3) . . ?
C47 C46 C25 109.7(3) . . ?
C53 C46 H46 107.1 . . ?
C47 C46 H46 107.1 . . ?
C25 C46 H46 107.1 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 C46 120.9(3) . . ?
C24 C25 C46 119.4(3) . . ?
C10 C9 C8 110.1(3) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C26 C27 C28 117.6(3) . . ?
C26 C27 C43 119.9(3) . . ?
C28 C27 C43 122.4(3) . . ?
C37 C30 C31 111.1(3) . . ?
C37 C30 C29 115.7(3) . . ?
C31 C30 C29 110.2(3) . . ?
C37 C30 H30 106.4 . . ?
C31 C30 H30 106.4 . . ?
C29 C30 H30 106.4 . . ?
C27 C28 C29 121.9(3) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
N1 C1 N2 111.9(3) . . ?
N1 C1 C2 125.3(3) . . ?
N2 C1 C2 122.7(3) . . ?
N1 C1 Sr1 54.45(15) . . ?
N2 C1 Sr1 57.57(15) . . ?
C2 C1 Sr1 179.1(2) . . ?
C13 C12 N1 120.4(3) . . ?
C13 C12 C17 119.6(3) . . ?
N1 C12 C17 119.7(3) . . ?
C45 C43 C44 110.6(3) . . ?
C45 C43 C27 111.3(3) . . ?
C44 C43 C27 110.7(3) . . ?
C45 C43 H43 108.1 . . ?
C44 C43 H43 108.1 . . ?
C27 C43 H43 108.1 . . ?
C2 C4 C8 111.6(3) . . ?
C2 C4 H4A 109.3 . . ?
C8 C4 H4A 109.3 . . ?
C2 C4 H4B 109.3 . . ?
C8 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C57 C58 C53 120.5(4) . . ?
C57 C58 H58 119.8 . . ?
C53 C58 H58 119.8 . . ?
C9 C10 C11 110.4(3) . . ?
C9 C10 C5 108.9(3) . . ?
C11 C10 C5 108.9(3) . . ?
C9 C10 H10 109.5 . . ?
C11 C10 H10 109.5 . . ?
C5 C10 H10 109.5 . . ?
C7 C8 C9 110.0(3) . . ?
C7 C8 C4 109.7(3) . . ?
C9 C8 C4 107.8(3) . . ?
C7 C8 H8 109.8 . . ?
C9 C8 H8 109.8 . . ?
C4 C8 H8 109.8 . . ?
C33 C31 C32 118.4(3) . . ?
C33 C31 C30 123.1(3) . . ?
C32 C31 C30 118.5(3) . . ?
C33 C31 Sr1 79.3(2) . . ?
C32 C31 Sr1 76.5(2) . . ?
C30 C31 Sr1 115.15(19) . . ?
C52 C47 C48 116.9(4) . . ?
C52 C47 C46 120.3(3) . . ?
C48 C47 C46 122.8(3) . . ?
C47 C52 C51 120.5(4) . . ?
C47 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C50 C51 C52 120.9(5) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C49 C50 C51 119.4(4) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C50 C49 C48 120.1(5) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C47 C48 C49 122.1(4) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
C28 C29 C24 119.9(3) . . ?
C28 C29 C30 122.8(3) . . ?
C24 C29 C30 117.0(3) . . ?
C10 C5 C2 111.5(3) . . ?
C10 C5 H5A 109.3 . . ?
C2 C5 H5A 109.3 . . ?
C10 C5 H5B 109.3 . . ?
C2 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C31 C32 C36 120.6(4) . . ?
C31 C32 Sr1 77.9(2) . . ?
C36 C32 Sr1 78.2(2) . . ?
C31 C32 H32 119.7 . . ?
C36 C32 H32 119.7 . . ?
Sr1 C32 H32 114.7 . . ?
C16 C17 C12 118.4(4) . . ?
C16 C17 C18 120.1(4) . . ?
C12 C17 C18 121.5(3) . . ?
C17 C18 C19 112.8(3) . . ?
C17 C18 C20 112.4(3) . . ?
C19 C18 C20 109.8(4) . . ?
C17 C18 H18 107.2 . . ?
C19 C18 H18 107.2 . . ?
C20 C18 H18 107.2 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 C21 119.6(3) . . ?
C12 C13 C21 121.5(3) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C4 C2 C3 107.3(3) . . ?
C4 C2 C5 108.2(3) . . ?
C3 C2 C5 106.3(3) . . ?
C4 C2 C1 109.0(3) . . ?
C3 C2 C1 114.9(3) . . ?
C5 C2 C1 110.9(2) . . ?
C10 C11 C6 109.4(3) . . ?
C10 C11 H11A 109.8 . . ?
C6 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C6 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C56 C57 C58 120.5(4) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C6 C3 C2 111.8(3) . . ?
C6 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C6 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C7 C6 C11 109.6(3) . . ?
C7 C6 C3 108.9(3) . . ?
C11 C6 C3 109.4(3) . . ?
C7 C6 H6 109.6 . . ?
C11 C6 H6 109.6 . . ?
C3 C6 H6 109.6 . . ?
C57 C56 C55 119.6(4) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
N2 C24 C25 120.4(3) . . ?
N2 C24 C29 120.6(3) . . ?
C25 C24 C29 117.9(3) . . ?
C15 C16 C17 121.9(4) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 Sr1 75.9(2) . . ?
C34 C35 Sr1 78.6(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
Sr1 C35 H35 116.2 . . ?
C31 C33 C34 121.3(4) . . ?
C31 C33 Sr1 75.7(2) . . ?
C34 C33 Sr1 78.6(2) . . ?
C31 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
Sr1 C33 H33 117.0 . . ?
C35 C36 C32 120.3(4) . . ?
C35 C36 Sr1 79.3(2) . . ?
C32 C36 Sr1 76.3(2) . . ?
C35 C36 H36 119.8 . . ?
C32 C36 H36 119.8 . . ?
Sr1 C36 H36 115.2 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 Sr1 76.5(2) . . ?
C33 C34 Sr1 76.3(2) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
Sr1 C34 H34 117.6 . . ?
C53 C54 C55 121.4(4) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 H54 119.3 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C8 C7 C6 110.2(3) . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C13 C21 C23 111.6(3) . . ?
C13 C21 C22 111.6(3) . . ?
C23 C21 C22 110.1(3) . . ?
C13 C21 H21 107.8 . . ?
C23 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C54 C55 C56 119.8(4) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C66 C65 C67 118.0(5) . . ?
C66 C65 H65 121.0 . . ?
C67 C65 H65 121.0 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C65 C66 C67 119.1(5) . 7_657 ?
C65 C66 H66 120.5 . . ?
C67 C66 H66 120.5 7_657 . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C60 C61 C62 119.7(8) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C61 C60 C59 122.1(9) . . ?
C61 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
C60 C59 C64 119.1(8) . . ?
C60 C59 H59 120.4 . . ?
C64 C59 H59 120.4 . . ?
C63 C64 C59 118.8(8) . . ?
C63 C64 H64 120.6 . . ?
C59 C64 H64 120.6 . . ?
C62 C63 C64 119.8(7) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C61 C62 C63 120.3(7) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C65 C67 C66 122.9(5) . 7_657 ?
C65 C67 H67 118.5 . . ?
C66 C67 H67 118.5 7_657 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.11
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.072

# start Validation Reply Form
_vrf_PLAT305_compound12          
;
PROBLEM: Isolated Hydrogen Atom (Outside Bond Range ??) H Check
RESPONSE: the "isolated H atoms" are the hydrides, the adp
and positional parameters of which were freely refined. They
are bonded to the Sr atoms and thus the Sr-H distances are 
outside the normal bonding range for hydrogens.
;
####################################################################### 
# 
# 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_compound2S
_database_code_depnum_ccdc_archive 'CCDC 1589251'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H58 N2'
_chemical_formula_weight         711.00

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.6472(9)
_cell_length_b                   22.0745(11)
_cell_length_c                   10.8828(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4239.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6289
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      20.61

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48025
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         26.08
_reflns_number_total             7078
_reflns_number_gt                5312
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0654P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_number_reflns         7078
_refine_ls_number_parameters     500
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.26422(11) 1.41719(9) 1.3283(2) 0.0215(5) Uani 1 1 d . . .
C1 C 1.24905(13) 1.36560(10) 1.2617(3) 0.0201(6) Uani 1 1 d . . .
H1 H 1.2459(15) 1.4185(11) 1.411(3) 0.031(8) Uiso 1 1 d . . .
N2 N 1.27730(11) 1.36235(9) 1.1532(2) 0.0224(5) Uani 1 1 d . . .
C2 C 1.19764(14) 1.31978(11) 1.3309(3) 0.0250(6) Uani 1 1 d . . .
C3 C 1.23393(15) 1.25636(11) 1.3317(3) 0.0344(7) Uani 1 1 d . . .
H3A H 1.2404 1.2425 1.2487 0.052 Uiso 1 1 calc R . .
H3B H 1.2016 1.2287 1.3753 0.052 Uiso 1 1 calc R . .
H3C H 1.2824 1.2583 1.3715 0.052 Uiso 1 1 calc R . .
C4 C 1.12102(14) 1.31614(13) 1.2639(3) 0.0369(8) Uani 1 1 d . . .
H4A H 1.0984 1.3557 1.2611 0.055 Uiso 1 1 calc R . .
H4B H 1.0881 1.2889 1.3071 0.055 Uiso 1 1 calc R . .
H4C H 1.1288 1.3016 1.1817 0.055 Uiso 1 1 calc R . .
C5 C 1.18228(15) 1.33731(12) 1.4645(3) 0.0321(7) Uani 1 1 d . . .
H5A H 1.2295 1.3412 1.5076 0.048 Uiso 1 1 calc R . .
H5B H 1.1520 1.3065 1.5029 0.048 Uiso 1 1 calc R . .
H5C H 1.1557 1.3752 1.4669 0.048 Uiso 1 1 calc R . .
C6 C 1.30496(13) 1.46944(10) 1.2862(2) 0.0198(6) Uani 1 1 d . . .
C7 C 1.26361(13) 1.52079(10) 1.2511(2) 0.0195(5) Uani 1 1 d . . .
C8 C 1.30241(14) 1.57342(10) 1.2190(2) 0.0215(6) Uani 1 1 d . . .
H8 H 1.2750 1.6077 1.1965 0.026 Uiso 1 1 calc R . .
C9 C 1.38089(13) 1.57600(10) 1.2198(2) 0.0195(6) Uani 1 1 d . . .
C10 C 1.42066(14) 1.52438(11) 1.2570(2) 0.0217(6) Uani 1 1 d . . .
H10 H 1.4733 1.5256 1.2580 0.026 Uiso 1 1 calc R . .
C11 C 1.38410(13) 1.47107(10) 1.2926(2) 0.0203(6) Uani 1 1 d . . .
C12 C 1.42844(13) 1.41640(11) 1.3376(2) 0.0230(6) Uani 1 1 d . . .
H12 H 1.4175 1.3830 1.2811 0.028 Uiso 1 1 calc R . .
C13 C 1.40362(13) 1.39606(11) 1.4659(3) 0.0231(6) Uani 1 1 d . . .
C14 C 1.40365(14) 1.33449(11) 1.4959(3) 0.0248(6) Uani 1 1 d . . .
H14 H 1.4189 1.3063 1.4374 0.030 Uiso 1 1 calc R . .
C15 C 1.38153(15) 1.31488(12) 1.6105(3) 0.0320(7) Uani 1 1 d . . .
H15 H 1.3817 1.2737 1.6285 0.038 Uiso 1 1 calc R . .
C16 C 1.35914(15) 1.35598(13) 1.6991(3) 0.0336(7) Uani 1 1 d . . .
H16 H 1.3439 1.3426 1.7762 0.040 Uiso 1 1 calc R . .
C17 C 1.35950(15) 1.41723(12) 1.6720(3) 0.0329(7) Uani 1 1 d . . .
H17 H 1.3454 1.4453 1.7315 0.040 Uiso 1 1 calc R . .
C18 C 1.38092(14) 1.43661(12) 1.5559(3) 0.0278(6) Uani 1 1 d . . .
H18 H 1.3800 1.4778 1.5379 0.033 Uiso 1 1 calc R . .
C19 C 1.51449(14) 1.42575(11) 1.3371(3) 0.0281(6) Uani 1 1 d . . .
C20 C 1.55883(16) 1.40085(13) 1.2464(3) 0.0417(8) Uani 1 1 d . . .
H20 H 1.5360 1.3790 1.1835 0.050 Uiso 1 1 calc R . .
C21 C 1.63828(17) 1.40788(13) 1.2471(3) 0.0448(9) Uani 1 1 d . . .
H21 H 1.6677 1.3897 1.1865 0.054 Uiso 1 1 calc R . .
C22 C 1.67154(17) 1.44158(14) 1.3371(3) 0.0432(8) Uani 1 1 d . . .
H22 H 1.7239 1.4464 1.3376 0.052 Uiso 1 1 calc R . .
C23 C 1.62880(16) 1.46848(14) 1.4268(3) 0.0380(8) Uani 1 1 d . . .
H23 H 1.6519 1.4920 1.4870 0.046 Uiso 1 1 calc R . .
C24 C 1.55117(15) 1.46047(12) 1.4276(3) 0.0324(7) Uani 1 1 d . . .
H24 H 1.5225 1.4785 1.4893 0.039 Uiso 1 1 calc R . .
C25 C 1.17707(13) 1.51825(11) 1.2551(2) 0.0214(6) Uani 1 1 d . . .
H25 H 1.1626 1.4794 1.2184 0.026 Uiso 1 1 calc R . .
C26 C 1.15293(15) 1.56882(12) 1.0525(3) 0.0315(7) Uani 1 1 d . . .
H26 H 1.1863 1.5407 1.0188 0.038 Uiso 1 1 calc R . .
C27 C 1.13876(13) 1.56753(11) 1.1774(3) 0.0216(6) Uani 1 1 d . . .
C28 C 1.09006(14) 1.61033(11) 1.2259(3) 0.0268(6) Uani 1 1 d . . .
H28 H 1.0803 1.6107 1.3099 0.032 Uiso 1 1 calc R . .
C29 C 1.05555(16) 1.65289(11) 1.1503(3) 0.0344(7) Uani 1 1 d . . .
H29 H 1.0228 1.6814 1.1841 0.041 Uiso 1 1 calc R . .
C30 C 1.06926(16) 1.65334(13) 1.0266(3) 0.0385(7) Uani 1 1 d . . .
H30 H 1.0458 1.6818 0.9764 0.046 Uiso 1 1 calc R . .
C31 C 1.11878(16) 1.61080(13) 0.9766(3) 0.0390(7) Uani 1 1 d . . .
H31 H 1.1287 1.6107 0.8927 0.047 Uiso 1 1 calc R . .
C32 C 1.14790(13) 1.51705(11) 1.3872(3) 0.0240(6) Uani 1 1 d . . .
C33 C 1.07899(15) 1.48855(12) 1.4135(3) 0.0321(7) Uani 1 1 d . . .
H33 H 1.0519 1.4700 1.3507 0.039 Uiso 1 1 calc R . .
C34 C 1.05074(16) 1.48769(13) 1.5318(3) 0.0407(8) Uani 1 1 d . . .
H34 H 1.0045 1.4690 1.5479 0.049 Uiso 1 1 calc R . .
C35 C 1.09082(19) 1.51440(16) 1.6261(3) 0.0483(9) Uani 1 1 d . . .
H35 H 1.0718 1.5137 1.7058 0.058 Uiso 1 1 calc R . .
C36 C 1.15862(18) 1.54196(17) 1.6021(3) 0.0482(9) Uani 1 1 d . . .
H36 H 1.1860 1.5597 1.6656 0.058 Uiso 1 1 calc R . .
C37 C 1.18664(15) 1.54350(13) 1.4826(3) 0.0354(7) Uani 1 1 d . . .
H37 H 1.2325 1.5628 1.4670 0.042 Uiso 1 1 calc R . .
C38 C 1.42607(14) 1.63271(11) 1.1888(3) 0.0237(6) Uani 1 1 d . . .
H38 H 1.4725 1.6193 1.1473 0.028 Uiso 1 1 calc R . .
C39 C 1.38625(15) 1.67610(12) 1.1022(3) 0.0306(7) Uani 1 1 d . . .
H39A H 1.3691 1.6544 1.0310 0.046 Uiso 1 1 calc R . .
H39B H 1.4209 1.7074 1.0775 0.046 Uiso 1 1 calc R . .
H39C H 1.3436 1.6940 1.1433 0.046 Uiso 1 1 calc R . .
C40 C 1.45035(16) 1.66418(12) 1.3074(3) 0.0352(7) Uani 1 1 d . . .
H40A H 1.4062 1.6769 1.3521 0.053 Uiso 1 1 calc R . .
H40B H 1.4809 1.6989 1.2880 0.053 Uiso 1 1 calc R . .
H40C H 1.4792 1.6365 1.3569 0.053 Uiso 1 1 calc R . .
C41 C 1.26510(14) 1.31629(11) 1.0649(2) 0.0239(6) Uani 1 1 d . . .
C42 C 1.20766(14) 1.32343(11) 0.9769(3) 0.0282(6) Uani 1 1 d . . .
C43 C 1.20016(16) 1.28076(12) 0.8840(3) 0.0388(8) Uani 1 1 d . . .
H43 H 1.1613 1.2850 0.8269 0.047 Uiso 1 1 calc R . .
C44 C 1.30679(16) 1.22612(12) 0.9592(3) 0.0379(8) Uani 1 1 d . . .
H44 H 1.3400 1.1935 0.9529 0.046 Uiso 1 1 calc R . .
C45 C 1.24941(18) 1.23186(13) 0.8743(3) 0.0458(8) Uani 1 1 d . . .
H45 H 1.2437 1.2036 0.8117 0.055 Uiso 1 1 calc R . .
C46 C 1.31666(14) 1.26754(11) 1.0540(3) 0.0267(6) Uani 1 1 d . . .
C47 C 1.38572(14) 1.26197(11) 1.1357(3) 0.0281(7) Uani 1 1 d . . .
H47 H 1.3782 1.2881 1.2075 0.034 Uiso 1 1 calc R . .
C48 C 1.45460(16) 1.28423(14) 1.0670(3) 0.0420(8) Uani 1 1 d . . .
H48A H 1.4616 1.2604 0.9941 0.063 Uiso 1 1 calc R . .
H48B H 1.4985 1.2806 1.1186 0.063 Uiso 1 1 calc R . .
H48C H 1.4476 1.3259 1.0447 0.063 Uiso 1 1 calc R . .
C49 C 1.39950(17) 1.19687(12) 1.1817(3) 0.0396(8) Uani 1 1 d . . .
H49A H 1.3540 1.1815 1.2188 0.059 Uiso 1 1 calc R . .
H49B H 1.4396 1.1970 1.2412 0.059 Uiso 1 1 calc R . .
H49C H 1.4134 1.1715 1.1136 0.059 Uiso 1 1 calc R . .
C50 C 1.15684(14) 1.37927(11) 0.9751(3) 0.0293(6) Uani 1 1 d . . .
H50 H 1.1589 1.3980 1.0567 0.035 Uiso 1 1 calc R . .
C51 C 1.07434(16) 1.36657(14) 0.9455(3) 0.0487(9) Uani 1 1 d . . .
H51A H 1.0698 1.3549 0.8609 0.073 Uiso 1 1 calc R . .
H51B H 1.0448 1.4024 0.9599 0.073 Uiso 1 1 calc R . .
H51C H 1.0562 1.3344 0.9970 0.073 Uiso 1 1 calc R . .
C52 C 1.18987(18) 1.42451(13) 0.8826(3) 0.0458(8) Uani 1 1 d . . .
H52A H 1.2400 1.4359 0.9079 0.069 Uiso 1 1 calc R . .
H52B H 1.1583 1.4599 0.8794 0.069 Uiso 1 1 calc R . .
H52C H 1.1920 1.4061 0.8028 0.069 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.376(3) . ?
N1 C6 1.434(3) . ?
N1 H1 0.96(3) . ?
C1 N2 1.283(3) . ?
C1 C2 1.553(3) . ?
N2 C41 1.416(3) . ?
C2 C5 1.529(4) . ?
C2 C4 1.538(4) . ?
C2 C3 1.540(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.399(3) . ?
C6 C7 1.401(3) . ?
C7 C8 1.393(3) . ?
C7 C25 1.529(3) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(3) . ?
C9 C38 1.522(3) . ?
C10 C11 1.397(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.519(3) . ?
C12 C13 1.531(4) . ?
C12 C19 1.532(4) . ?
C12 H12 0.9800 . ?
C13 C18 1.386(4) . ?
C13 C14 1.398(3) . ?
C14 C15 1.377(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.374(4) . ?
C19 C24 1.405(4) . ?
C20 C21 1.411(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.363(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C32 1.527(4) . ?
C25 C27 1.535(3) . ?
C25 H25 0.9800 . ?
C26 C31 1.380(4) . ?
C26 C27 1.383(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(3) . ?
C28 C29 1.390(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.367(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.373(4) . ?
C32 C33 1.399(4) . ?
C33 C34 1.380(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.368(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.392(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.516(4) . ?
C38 C40 1.528(4) . ?
C38 H38 0.9800 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.403(4) . ?
C41 C46 1.414(3) . ?
C42 C43 1.388(4) . ?
C42 C50 1.524(3) . ?
C43 C45 1.390(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.376(4) . ?
C44 C46 1.389(4) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.514(4) . ?
C47 C48 1.509(4) . ?
C47 C49 1.541(4) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.517(4) . ?
C50 C52 1.533(4) . ?
C50 H50 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 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
C1 N1 C6 126.5(2) . . ?
C1 N1 H1 117.1(16) . . ?
C6 N1 H1 116.4(16) . . ?
N2 C1 N1 117.1(2) . . ?
N2 C1 C2 129.5(2) . . ?
N1 C1 C2 113.4(2) . . ?
C1 N2 C41 127.3(2) . . ?
C5 C2 C4 107.9(2) . . ?
C5 C2 C3 107.4(2) . . ?
C4 C2 C3 108.7(2) . . ?
C5 C2 C1 113.6(2) . . ?
C4 C2 C1 108.5(2) . . ?
C3 C2 C1 110.6(2) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 120.8(2) . . ?
C11 C6 N1 120.3(2) . . ?
C7 C6 N1 118.5(2) . . ?
C8 C7 C6 119.1(2) . . ?
C8 C7 C25 121.9(2) . . ?
C6 C7 C25 118.9(2) . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 118.0(2) . . ?
C8 C9 C38 123.8(2) . . ?
C10 C9 C38 118.1(2) . . ?
C11 C10 C9 122.3(2) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C6 118.0(2) . . ?
C10 C11 C12 121.4(2) . . ?
C6 C11 C12 120.7(2) . . ?
C11 C12 C13 112.3(2) . . ?
C11 C12 C19 113.7(2) . . ?
C13 C12 C19 109.0(2) . . ?
C11 C12 H12 107.2 . . ?
C13 C12 H12 107.2 . . ?
C19 C12 H12 107.2 . . ?
C18 C13 C14 117.6(3) . . ?
C18 C13 C12 122.5(2) . . ?
C14 C13 C12 119.9(2) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 121.6(2) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C24 117.3(2) . . ?
C20 C19 C12 120.8(3) . . ?
C24 C19 C12 121.8(2) . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 121.5(3) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C32 C25 C7 111.4(2) . . ?
C32 C25 C27 112.5(2) . . ?
C7 C25 C27 113.5(2) . . ?
C32 C25 H25 106.3 . . ?
C7 C25 H25 106.3 . . ?
C27 C25 H25 106.3 . . ?
C31 C26 C27 121.5(3) . . ?
C31 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 118.3(2) . . ?
C28 C27 C25 123.2(2) . . ?
C26 C27 C25 118.5(2) . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C26 C31 C30 119.5(3) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C37 C32 C33 118.0(3) . . ?
C37 C32 C25 122.4(2) . . ?
C33 C32 C25 119.6(2) . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 121.3(3) . . ?
C32 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C39 C38 C9 114.5(2) . . ?
C39 C38 C40 111.6(2) . . ?
C9 C38 C40 109.5(2) . . ?
C39 C38 H38 107.0 . . ?
C9 C38 H38 107.0 . . ?
C40 C38 H38 107.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 119.5(2) . . ?
C42 C41 N2 119.5(2) . . ?
C46 C41 N2 120.4(2) . . ?
C43 C42 C41 119.3(2) . . ?
C43 C42 C50 118.9(2) . . ?
C41 C42 C50 121.7(2) . . ?
C42 C43 C45 121.5(3) . . ?
C42 C43 H43 119.3 . . ?
C45 C43 H43 119.3 . . ?
C45 C44 C46 122.0(3) . . ?
C45 C44 H44 119.0 . . ?
C46 C44 H44 119.0 . . ?
C44 C45 C43 118.7(3) . . ?
C44 C45 H45 120.6 . . ?
C43 C45 H45 120.6 . . ?
C44 C46 C41 118.8(2) . . ?
C44 C46 C47 118.9(2) . . ?
C41 C46 C47 122.0(2) . . ?
C48 C47 C46 109.3(2) . . ?
C48 C47 C49 109.7(2) . . ?
C46 C47 C49 113.2(2) . . ?
C48 C47 H47 108.2 . . ?
C46 C47 H47 108.2 . . ?
C49 C47 H47 108.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C42 114.7(2) . . ?
C51 C50 C52 110.2(2) . . ?
C42 C50 C52 108.2(2) . . ?
C51 C50 H50 107.8 . . ?
C42 C50 H50 107.8 . . ?
C52 C50 H50 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
C6 N1 C1 N2 3.8(3) . . . . ?
C6 N1 C1 C2 -175.0(2) . . . . ?
N1 C1 N2 C41 -175.0(2) . . . . ?
C2 C1 N2 C41 3.6(4) . . . . ?
N2 C1 C2 C5 174.1(2) . . . . ?
N1 C1 C2 C5 -7.2(3) . . . . ?
N2 C1 C2 C4 -65.8(3) . . . . ?
N1 C1 C2 C4 112.8(2) . . . . ?
N2 C1 C2 C3 53.3(4) . . . . ?
N1 C1 C2 C3 -128.0(2) . . . . ?
C1 N1 C6 C11 -85.1(3) . . . . ?
C1 N1 C6 C7 101.5(3) . . . . ?
C11 C6 C7 C8 1.8(4) . . . . ?
N1 C6 C7 C8 175.1(2) . . . . ?
C11 C6 C7 C25 -175.3(2) . . . . ?
N1 C6 C7 C25 -2.0(4) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C25 C7 C8 C9 177.7(2) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C7 C8 C9 C38 -178.4(2) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C38 C9 C10 C11 177.1(2) . . . . ?
C9 C10 C11 C6 2.3(4) . . . . ?
C9 C10 C11 C12 -177.5(2) . . . . ?
C7 C6 C11 C10 -3.2(4) . . . . ?
N1 C6 C11 C10 -176.4(2) . . . . ?
C7 C6 C11 C12 176.6(2) . . . . ?
N1 C6 C11 C12 3.4(4) . . . . ?
C10 C11 C12 C13 123.4(3) . . . . ?
C6 C11 C12 C13 -56.3(3) . . . . ?
C10 C11 C12 C19 -1.0(4) . . . . ?
C6 C11 C12 C19 179.3(2) . . . . ?
C11 C12 C13 C18 -35.1(3) . . . . ?
C19 C12 C13 C18 91.9(3) . . . . ?
C11 C12 C13 C14 145.2(2) . . . . ?
C19 C12 C13 C14 -87.8(3) . . . . ?
C18 C13 C14 C15 0.3(4) . . . . ?
C12 C13 C14 C15 -179.9(2) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
C14 C13 C18 C17 0.5(4) . . . . ?
C12 C13 C18 C17 -179.2(2) . . . . ?
C16 C17 C18 C13 -1.3(4) . . . . ?
C11 C12 C19 C20 -102.8(3) . . . . ?
C13 C12 C19 C20 131.1(3) . . . . ?
C11 C12 C19 C24 76.4(3) . . . . ?
C13 C12 C19 C24 -49.7(3) . . . . ?
C24 C19 C20 C21 2.5(4) . . . . ?
C12 C19 C20 C21 -178.3(3) . . . . ?
C19 C20 C21 C22 -2.1(5) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C19 -0.7(4) . . . . ?
C20 C19 C24 C23 -1.1(4) . . . . ?
C12 C19 C24 C23 179.7(2) . . . . ?
C8 C7 C25 C32 -106.4(3) . . . . ?
C6 C7 C25 C32 70.6(3) . . . . ?
C8 C7 C25 C27 21.7(3) . . . . ?
C6 C7 C25 C27 -161.3(2) . . . . ?
C31 C26 C27 C28 -1.1(4) . . . . ?
C31 C26 C27 C25 178.2(2) . . . . ?
C32 C25 C27 C28 7.1(3) . . . . ?
C7 C25 C27 C28 -120.4(2) . . . . ?
C32 C25 C27 C26 -172.1(2) . . . . ?
C7 C25 C27 C26 60.3(3) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C25 C27 C28 C29 -178.3(2) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C27 C26 C31 C30 0.5(4) . . . . ?
C29 C30 C31 C26 0.2(4) . . . . ?
C7 C25 C32 C37 29.1(3) . . . . ?
C27 C25 C32 C37 -99.5(3) . . . . ?
C7 C25 C32 C33 -151.4(2) . . . . ?
C27 C25 C32 C33 80.0(3) . . . . ?
C37 C32 C33 C34 0.6(4) . . . . ?
C25 C32 C33 C34 -178.9(2) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C33 C32 C37 C36 0.2(4) . . . . ?
C25 C32 C37 C36 179.7(3) . . . . ?
C35 C36 C37 C32 -0.8(5) . . . . ?
C8 C9 C38 C39 -27.4(4) . . . . ?
C10 C9 C38 C39 155.8(2) . . . . ?
C8 C9 C38 C40 98.7(3) . . . . ?
C10 C9 C38 C40 -78.1(3) . . . . ?
C1 N2 C41 C42 93.5(3) . . . . ?
C1 N2 C41 C46 -95.3(3) . . . . ?
C46 C41 C42 C43 3.1(4) . . . . ?
N2 C41 C42 C43 174.4(2) . . . . ?
C46 C41 C42 C50 -172.3(2) . . . . ?
N2 C41 C42 C50 -1.0(4) . . . . ?
C41 C42 C43 C45 -1.6(4) . . . . ?
C50 C42 C43 C45 174.0(3) . . . . ?
C46 C44 C45 C43 0.2(5) . . . . ?
C42 C43 C45 C44 -0.1(5) . . . . ?
C45 C44 C46 C41 1.4(4) . . . . ?
C45 C44 C46 C47 -173.7(3) . . . . ?
C42 C41 C46 C44 -3.0(4) . . . . ?
N2 C41 C46 C44 -174.2(2) . . . . ?
C42 C41 C46 C47 171.8(3) . . . . ?
N2 C41 C46 C47 0.6(4) . . . . ?
C44 C46 C47 C48 75.1(3) . . . . ?
C41 C46 C47 C48 -99.8(3) . . . . ?
C44 C46 C47 C49 -47.6(4) . . . . ?
C41 C46 C47 C49 137.6(3) . . . . ?
C43 C42 C50 C51 43.9(4) . . . . ?
C41 C42 C50 C51 -140.7(3) . . . . ?
C43 C42 C50 C52 -79.6(3) . . . . ?
C41 C42 C50 C52 95.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.08
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1589248'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H79 Mg N2'
_chemical_formula_weight         912.61

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.920(2)
_cell_length_b                   36.006(7)
_cell_length_c                   13.878(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.99(3)
_cell_angle_gamma                90.00
_cell_volume                     5294.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10788
_cell_measurement_theta_min      1.13
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1980
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49026
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         26.37
_reflns_number_total             10788
_reflns_number_gt                8333
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
 One half of a molecule of hexame of solvation was refined in the asymmetric
 unit with its carbon atoms set as anisotropic.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0805P)²+6.7442P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10788
_refine_ls_number_parameters     621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1777
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.42508(8) 0.60720(2) 0.38722(6) 0.0253(2) Uani 1 1 d . . .
N1 N 0.22992(18) 0.61133(5) 0.36506(14) 0.0216(4) Uani 1 1 d . . .
C1 C 0.5678(3) 0.59653(8) 0.5145(2) 0.0332(6) Uani 1 1 d . . .
H1A H 0.6450 0.5900 0.4928 0.040 Uiso 1 1 calc R . .
H1B H 0.5856 0.6200 0.5523 0.040 Uiso 1 1 calc R . .
N2 N 0.33391(18) 0.63961(5) 0.26837(14) 0.0213(4) Uani 1 1 d . . .
C2 C 0.5471(3) 0.56646(8) 0.5862(2) 0.0366(6) Uani 1 1 d . . .
H2A H 0.5547 0.5419 0.5563 0.044 Uiso 1 1 calc R . .
H2B H 0.4600 0.5687 0.5949 0.044 Uiso 1 1 calc R . .
C3 C 0.6405(4) 0.56814(9) 0.6898(2) 0.0484(8) Uani 1 1 d . . .
H3A H 0.6362 0.5445 0.7254 0.058 Uiso 1 1 calc R . .
H3B H 0.7275 0.5709 0.6813 0.058 Uiso 1 1 calc R . .
C4 C 0.6117(4) 0.60026(10) 0.7522(3) 0.0575(9) Uani 1 1 d . . .
H4A H 0.6095 0.6235 0.7151 0.086 Uiso 1 1 calc R . .
H4B H 0.6773 0.6018 0.8142 0.086 Uiso 1 1 calc R . .
H4C H 0.5296 0.5962 0.7673 0.086 Uiso 1 1 calc R . .
C5 C 0.2194(2) 0.63328(6) 0.28471(16) 0.0192(4) Uani 1 1 d . . .
C6 C 0.0925(2) 0.64775(6) 0.22035(16) 0.0202(5) Uani 1 1 d . . .
C7 C 0.0270(2) 0.67377(7) 0.28048(18) 0.0243(5) Uani 1 1 d . . .
H7A H 0.0806 0.6959 0.3018 0.029 Uiso 1 1 calc R . .
H7B H 0.0166 0.6607 0.3408 0.029 Uiso 1 1 calc R . .
C8 C 0.0055(2) 0.61401(7) 0.18461(18) 0.0247(5) Uani 1 1 d . . .
H8A H 0.0457 0.5975 0.1442 0.030 Uiso 1 1 calc R . .
H8B H -0.0056 0.5997 0.2429 0.030 Uiso 1 1 calc R . .
C9 C 0.1045(2) 0.66958(7) 0.12623(18) 0.0265(5) Uani 1 1 d . . .
H9A H 0.1589 0.6916 0.1466 0.032 Uiso 1 1 calc R . .
H9B H 0.1451 0.6536 0.0850 0.032 Uiso 1 1 calc R . .
C10 C -0.0262(2) 0.68229(7) 0.06414(18) 0.0278(5) Uani 1 1 d . . .
H10 H -0.0154 0.6961 0.0043 0.033 Uiso 1 1 calc R . .
C11 C -0.1073(3) 0.64786(7) 0.03124(19) 0.0299(5) Uani 1 1 d . . .
H11A H -0.0661 0.6317 -0.0093 0.036 Uiso 1 1 calc R . .
H11B H -0.1907 0.6554 -0.0101 0.036 Uiso 1 1 calc R . .
C12 C -0.1244(2) 0.62654(7) 0.12229(18) 0.0271(5) Uani 1 1 d . . .
H12 H -0.1792 0.6044 0.1007 0.033 Uiso 1 1 calc R . .
C13 C -0.1849(2) 0.65183(7) 0.18614(19) 0.0272(5) Uani 1 1 d . . .
H13A H -0.2699 0.6594 0.1479 0.033 Uiso 1 1 calc R . .
H13B H -0.1944 0.6381 0.2457 0.033 Uiso 1 1 calc R . .
C14 C -0.1040(2) 0.68629(7) 0.21812(19) 0.0279(5) Uani 1 1 d . . .
H14 H -0.1453 0.7027 0.2591 0.033 Uiso 1 1 calc R . .
C15 C -0.0876(3) 0.70749(7) 0.1265(2) 0.0305(6) Uani 1 1 d . . .
H15A H -0.1708 0.7159 0.0868 0.037 Uiso 1 1 calc R . .
H15B H -0.0341 0.7297 0.1474 0.037 Uiso 1 1 calc R . .
C16 C 0.1390(2) 0.60366(6) 0.42071(17) 0.0219(5) Uani 1 1 d . . .
C17 C 0.1231(2) 0.62845(7) 0.49547(17) 0.0246(5) Uani 1 1 d . . .
C18 C 0.0374(2) 0.61941(8) 0.55174(19) 0.0308(6) Uani 1 1 d . . .
H18 H 0.0245 0.6363 0.6009 0.037 Uiso 1 1 calc R . .
C19 C -0.0292(3) 0.58633(8) 0.5375(2) 0.0355(6) Uani 1 1 d . . .
H19 H -0.0893 0.5809 0.5749 0.043 Uiso 1 1 calc R . .
C20 C -0.0070(2) 0.56110(8) 0.4680(2) 0.0310(6) Uani 1 1 d . . .
H20 H -0.0506 0.5380 0.4599 0.037 Uiso 1 1 calc R . .
C21 C 0.0775(2) 0.56877(7) 0.40983(18) 0.0245(5) Uani 1 1 d . . .
C22 C 0.1118(2) 0.53905(7) 0.34345(19) 0.0271(5) Uani 1 1 d . . .
H22 H 0.1445 0.5518 0.2908 0.033 Uiso 1 1 calc R . .
C23 C 0.0023(3) 0.51404(8) 0.2916(2) 0.0402(7) Uani 1 1 d . . .
H23A H -0.0279 0.4998 0.3414 0.060 Uiso 1 1 calc R . .
H23B H 0.0313 0.4969 0.2468 0.060 Uiso 1 1 calc R . .
H23C H -0.0665 0.5294 0.2532 0.060 Uiso 1 1 calc R . .
C24 C 0.2193(3) 0.51525(8) 0.4050(2) 0.0368(6) Uani 1 1 d . . .
H24A H 0.2909 0.5313 0.4351 0.055 Uiso 1 1 calc R . .
H24B H 0.2457 0.4969 0.3618 0.055 Uiso 1 1 calc R . .
H24C H 0.1898 0.5024 0.4574 0.055 Uiso 1 1 calc R . .
C25 C 0.2042(3) 0.66313(7) 0.51960(19) 0.0293(5) Uani 1 1 d . . .
H25 H 0.2396 0.6687 0.4611 0.035 Uiso 1 1 calc R . .
C26 C 0.1324(3) 0.69759(8) 0.5406(2) 0.0413(7) Uani 1 1 d . . .
H26A H 0.0605 0.7022 0.4841 0.062 Uiso 1 1 calc R . .
H26B H 0.1889 0.7191 0.5505 0.062 Uiso 1 1 calc R . .
H26C H 0.1018 0.6935 0.6005 0.062 Uiso 1 1 calc R . .
C27 C 0.3152(3) 0.65504(9) 0.6086(2) 0.0404(7) Uani 1 1 d . . .
H27A H 0.2828 0.6483 0.6662 0.061 Uiso 1 1 calc R . .
H27B H 0.3683 0.6772 0.6242 0.061 Uiso 1 1 calc R . .
H27C H 0.3653 0.6345 0.5922 0.061 Uiso 1 1 calc R . .
C28 C 0.3691(2) 0.65665(6) 0.18775(17) 0.0209(5) Uani 1 1 d . . .
C29 C 0.4118(2) 0.69368(6) 0.19536(17) 0.0223(5) Uani 1 1 d . . .
C30 C 0.4520(2) 0.70919(7) 0.11663(17) 0.0242(5) Uani 1 1 d . . .
H30 H 0.4782 0.7344 0.1208 0.029 Uiso 1 1 calc R . .
C31 C 0.4550(2) 0.68886(7) 0.03129(17) 0.0241(5) Uani 1 1 d . . .
C32 C 0.4194(2) 0.65180(7) 0.02770(17) 0.0232(5) Uani 1 1 d . . .
H32 H 0.4240 0.6373 -0.0286 0.028 Uiso 1 1 calc R . .
C33 C 0.3772(2) 0.63532(6) 0.10428(17) 0.0214(5) Uani 1 1 d . . .
C34 C 0.3453(2) 0.59399(6) 0.10318(17) 0.0225(5) Uani 1 1 d . . .
H34 H 0.2651 0.5917 0.1254 0.027 Uiso 1 1 calc R . .
C35 C 0.4474(2) 0.57371(6) 0.18004(18) 0.0239(5) Uani 1 1 d . . .
C36 C 0.5746(2) 0.58245(7) 0.1931(2) 0.0317(6) Uani 1 1 d . . .
H36 H 0.5986 0.6013 0.1534 0.038 Uiso 1 1 calc R . .
C37 C 0.6671(3) 0.56397(8) 0.2632(2) 0.0354(6) Uani 1 1 d . . .
H37 H 0.7535 0.5702 0.2710 0.042 Uiso 1 1 calc R . .
C38 C 0.6337(3) 0.53653(8) 0.3217(2) 0.0343(6) Uani 1 1 d . . .
H38 H 0.6970 0.5239 0.3694 0.041 Uiso 1 1 calc R . .
C39 C 0.5083(3) 0.52757(8) 0.3106(2) 0.0338(6) Uani 1 1 d . . .
H39 H 0.4851 0.5089 0.3511 0.041 Uiso 1 1 calc R . .
C40 C 0.4153(2) 0.54602(7) 0.23961(19) 0.0282(5) Uani 1 1 d . . .
H40 H 0.3291 0.5396 0.2320 0.034 Uiso 1 1 calc R . .
C41 C 0.3203(2) 0.57727(7) -0.00100(18) 0.0256(5) Uani 1 1 d . . .
C42 C 0.2121(3) 0.58835(7) -0.0713(2) 0.0326(6) Uani 1 1 d . . .
H42 H 0.1546 0.6050 -0.0523 0.039 Uiso 1 1 calc R . .
C43 C 0.1867(3) 0.57555(8) -0.1682(2) 0.0394(7) Uani 1 1 d . . .
H43 H 0.1131 0.5837 -0.2151 0.047 Uiso 1 1 calc R . .
C44 C 0.2689(3) 0.55089(9) -0.1967(2) 0.0426(7) Uani 1 1 d . . .
H44 H 0.2517 0.5420 -0.2630 0.051 Uiso 1 1 calc R . .
C45 C 0.3751(3) 0.53941(9) -0.1285(2) 0.0436(7) Uani 1 1 d . . .
H45 H 0.4315 0.5225 -0.1478 0.052 Uiso 1 1 calc R . .
C46 C 0.4009(3) 0.55249(8) -0.0309(2) 0.0347(6) Uani 1 1 d . . .
H46 H 0.4747 0.5443 0.0156 0.042 Uiso 1 1 calc R . .
C47 C 0.4173(2) 0.71426(6) 0.29248(17) 0.0227(5) Uani 1 1 d . . .
H47 H 0.3376 0.7082 0.3127 0.027 Uiso 1 1 calc R . .
C48 C 0.5265(2) 0.70062(7) 0.37584(18) 0.0261(5) Uani 1 1 d . . .
C49 C 0.5288(3) 0.71104(9) 0.4729(2) 0.0379(6) Uani 1 1 d . . .
H49 H 0.4586 0.7237 0.4865 0.045 Uiso 1 1 calc R . .
C50 C 0.6324(3) 0.70306(9) 0.5498(2) 0.0448(7) Uani 1 1 d . . .
H50 H 0.6334 0.7107 0.6155 0.054 Uiso 1 1 calc R . .
C51 C 0.7349(3) 0.68395(9) 0.5313(2) 0.0400(7) Uani 1 1 d . . .
H51 H 0.8064 0.6788 0.5839 0.048 Uiso 1 1 calc R . .
C52 C 0.7322(3) 0.67247(8) 0.4361(2) 0.0357(6) Uani 1 1 d . . .
H52 H 0.8010 0.6588 0.4233 0.043 Uiso 1 1 calc R . .
C53 C 0.6290(2) 0.68079(8) 0.35870(18) 0.0291(5) Uani 1 1 d . . .
H53 H 0.6282 0.6729 0.2932 0.035 Uiso 1 1 calc R . .
C54 C 0.4254(2) 0.75647(7) 0.28786(17) 0.0249(5) Uani 1 1 d . . .
C55 C 0.3213(3) 0.77797(7) 0.28955(17) 0.0289(5) Uani 1 1 d . . .
H55 H 0.2434 0.7663 0.2900 0.035 Uiso 1 1 calc R . .
C56 C 0.3292(3) 0.81672(8) 0.29067(19) 0.0347(6) Uani 1 1 d . . .
H56 H 0.2568 0.8312 0.2911 0.042 Uiso 1 1 calc R . .
C57 C 0.4425(3) 0.83393(8) 0.29107(19) 0.0375(7) Uani 1 1 d . . .
H57 H 0.4479 0.8603 0.2917 0.045 Uiso 1 1 calc R . .
C58 C 0.5473(3) 0.81287(8) 0.2905(2) 0.0388(7) Uani 1 1 d . . .
H58 H 0.6255 0.8246 0.2917 0.047 Uiso 1 1 calc R . .
C59 C 0.5387(3) 0.77439(8) 0.2882(2) 0.0347(6) Uani 1 1 d . . .
H59 H 0.6112 0.7600 0.2869 0.042 Uiso 1 1 calc R . .
C60 C 0.4943(3) 0.70747(7) -0.05482(19) 0.0320(6) Uani 1 1 d . . .
H60 H 0.5700 0.7231 -0.0263 0.038 Uiso 1 1 calc R . .
C61 C 0.3923(4) 0.73271(10) -0.1082(3) 0.0564(9) Uani 1 1 d . . .
H61A H 0.3178 0.7180 -0.1397 0.085 Uiso 1 1 calc R . .
H61B H 0.4217 0.7465 -0.1592 0.085 Uiso 1 1 calc R . .
H61C H 0.3704 0.7502 -0.0609 0.085 Uiso 1 1 calc R . .
C62 C 0.5303(3) 0.68063(9) -0.1278(2) 0.0409(7) Uani 1 1 d . . .
H62A H 0.5963 0.6638 -0.0921 0.061 Uiso 1 1 calc R . .
H62B H 0.5617 0.6946 -0.1774 0.061 Uiso 1 1 calc R . .
H62C H 0.4560 0.6662 -0.1610 0.061 Uiso 1 1 calc R . .
C63 C 0.2678(4) 0.46225(11) 0.0289(3) 0.0650(10) Uani 1 1 d . . .
H63A H 0.2742 0.4686 -0.0384 0.097 Uiso 1 1 calc R . .
H63B H 0.3047 0.4377 0.0469 0.097 Uiso 1 1 calc R . .
H63C H 0.3136 0.4808 0.0758 0.097 Uiso 1 1 calc R . .
C64 C 0.1304(3) 0.46191(9) 0.0326(3) 0.0570(9) Uani 1 1 d . . .
H64A H 0.1239 0.4543 0.0997 0.068 Uiso 1 1 calc R . .
H64B H 0.0841 0.4435 -0.0156 0.068 Uiso 1 1 calc R . .
C65 C 0.0703(3) 0.49989(9) 0.0086(3) 0.0470(8) Uani 1 1 d . . .
H65A H 0.1064 0.5170 0.0641 0.056 Uiso 1 1 calc R . .
H65B H 0.0930 0.5096 -0.0515 0.056 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.069(2) . ?
Mg1 N1 2.084(2) . ?
Mg1 C1 2.090(3) . ?
N1 C5 1.349(3) . ?
N1 C16 1.424(3) . ?
C1 C2 1.524(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N2 C5 1.343(3) . ?
N2 C28 1.408(3) . ?
C2 C3 1.550(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.522(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.547(3) . ?
C6 C7 1.541(3) . ?
C6 C8 1.548(3) . ?
C6 C9 1.557(3) . ?
C7 C14 1.549(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C12 1.540(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.547(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.517(4) . ?
C10 C11 1.528(4) . ?
C10 H10 1.0000 . ?
C11 C12 1.528(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.528(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.525(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.530(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.411(3) . ?
C16 C21 1.416(3) . ?
C17 C18 1.395(4) . ?
C17 C25 1.520(4) . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.517(3) . ?
C22 C23 1.530(4) . ?
C22 C24 1.535(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.533(4) . ?
C25 C27 1.535(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.408(3) . ?
C28 C33 1.410(3) . ?
C29 C30 1.389(3) . ?
C29 C47 1.526(3) . ?
C30 C31 1.400(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(3) . ?
C31 C60 1.520(3) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.528(3) . ?
C34 C41 1.529(3) . ?
C34 C35 1.529(3) . ?
C34 H34 1.0000 . ?
C35 C40 1.393(3) . ?
C35 C36 1.393(4) . ?
C36 C37 1.392(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.400(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.385(4) . ?
C41 C42 1.397(4) . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C54 1.525(3) . ?
C47 C48 1.528(3) . ?
C47 H47 1.0000 . ?
C48 C49 1.393(4) . ?
C48 C53 1.395(4) . ?
C49 C50 1.384(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.380(4) . ?
C54 C59 1.394(4) . ?
C55 C56 1.398(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.374(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(4) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.488(4) . ?
C60 C62 1.519(4) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.514(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.519(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C65 1.497(7) 3_565 ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N1 64.16(8) . . ?
N2 Mg1 C1 153.47(10) . . ?
N1 Mg1 C1 131.69(10) . . ?
C5 N1 C16 129.11(19) . . ?
C5 N1 Mg1 92.48(14) . . ?
C16 N1 Mg1 136.73(15) . . ?
C2 C1 Mg1 118.99(19) . . ?
C2 C1 H1A 107.6 . . ?
Mg1 C1 H1A 107.6 . . ?
C2 C1 H1B 107.6 . . ?
Mg1 C1 H1B 107.6 . . ?
H1A C1 H1B 107.0 . . ?
C5 N2 C28 130.67(19) . . ?
C5 N2 Mg1 93.32(14) . . ?
C28 N2 Mg1 135.09(15) . . ?
C1 C2 C3 114.2(2) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C2 112.1(3) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 N1 110.0(2) . . ?
N2 C5 C6 125.9(2) . . ?
N1 C5 C6 124.0(2) . . ?
C7 C6 C5 111.15(18) . . ?
C7 C6 C8 108.78(19) . . ?
C5 C6 C8 108.38(18) . . ?
C7 C6 C9 106.96(19) . . ?
C5 C6 C9 114.13(19) . . ?
C8 C6 C9 107.28(19) . . ?
C6 C7 C14 111.17(19) . . ?
C6 C7 H7A 109.4 . . ?
C14 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C14 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C12 C8 C6 111.12(19) . . ?
C12 C8 H8A 109.4 . . ?
C6 C8 H8A 109.4 . . ?
C12 C8 H8B 109.4 . . ?
C6 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C6 111.3(2) . . ?
C10 C9 H9A 109.4 . . ?
C6 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C6 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C15 C10 C11 110.6(2) . . ?
C15 C10 C9 109.5(2) . . ?
C11 C10 C9 108.4(2) . . ?
C15 C10 H10 109.4 . . ?
C11 C10 H10 109.4 . . ?
C9 C10 H10 109.4 . . ?
C10 C11 C12 109.8(2) . . ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C11 109.7(2) . . ?
C13 C12 C8 108.5(2) . . ?
C11 C12 C8 109.4(2) . . ?
C13 C12 H12 109.8 . . ?
C11 C12 H12 109.8 . . ?
C8 C12 H12 109.8 . . ?
C14 C13 C12 110.6(2) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 109.9(2) . . ?
C13 C14 C7 108.5(2) . . ?
C15 C14 C7 109.4(2) . . ?
C13 C14 H14 109.7 . . ?
C15 C14 H14 109.7 . . ?
C7 C14 H14 109.7 . . ?
C10 C15 C14 109.4(2) . . ?
C10 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C10 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C21 120.0(2) . . ?
C17 C16 N1 120.1(2) . . ?
C21 C16 N1 119.3(2) . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 C25 120.1(2) . . ?
C16 C17 C25 120.9(2) . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 119.2(2) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 118.6(2) . . ?
C20 C21 C22 120.5(2) . . ?
C16 C21 C22 120.7(2) . . ?
C21 C22 C23 114.9(2) . . ?
C21 C22 C24 108.9(2) . . ?
C23 C22 C24 109.8(2) . . ?
C21 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 C26 114.2(2) . . ?
C17 C25 C27 109.0(2) . . ?
C26 C25 C27 110.0(2) . . ?
C17 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 120.1(2) . . ?
C29 C28 C33 119.5(2) . . ?
N2 C28 C33 119.9(2) . . ?
C30 C29 C28 118.9(2) . . ?
C30 C29 C47 123.2(2) . . ?
C28 C29 C47 117.9(2) . . ?
C29 C30 C31 122.1(2) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C32 C31 C30 118.0(2) . . ?
C32 C31 C60 121.7(2) . . ?
C30 C31 C60 120.2(2) . . ?
C31 C32 C33 121.7(2) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 119.6(2) . . ?
C32 C33 C34 121.7(2) . . ?
C28 C33 C34 118.6(2) . . ?
C33 C34 C41 112.40(19) . . ?
C33 C34 C35 109.39(19) . . ?
C41 C34 C35 113.9(2) . . ?
C33 C34 H34 106.9 . . ?
C41 C34 H34 106.9 . . ?
C35 C34 H34 106.9 . . ?
C40 C35 C36 118.1(2) . . ?
C40 C35 C34 120.7(2) . . ?
C36 C35 C34 121.2(2) . . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 120.9(2) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C46 C41 C42 117.8(2) . . ?
C46 C41 C34 123.8(2) . . ?
C42 C41 C34 118.4(2) . . ?
C43 C42 C41 121.3(3) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.9(3) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C54 C47 C29 115.91(19) . . ?
C54 C47 C48 108.03(19) . . ?
C29 C47 C48 111.7(2) . . ?
C54 C47 H47 106.9 . . ?
C29 C47 H47 106.9 . . ?
C48 C47 H47 106.9 . . ?
C49 C48 C53 118.3(2) . . ?
C49 C48 C47 118.3(2) . . ?
C53 C48 C47 123.2(2) . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 120.4(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 119.6(3) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C53 120.2(3) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C48 120.9(2) . . ?
C52 C53 H53 119.6 . . ?
C48 C53 H53 119.6 . . ?
C55 C54 C59 118.3(2) . . ?
C55 C54 C47 120.1(2) . . ?
C59 C54 C47 121.4(2) . . ?
C54 C55 C56 120.7(3) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C57 C56 C55 120.1(3) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C58 C57 C56 119.9(3) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C57 C58 C59 119.9(3) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C54 121.1(3) . . ?
C58 C59 H59 119.4 . . ?
C54 C59 H59 119.4 . . ?
C61 C60 C62 109.8(2) . . ?
C61 C60 C31 110.0(2) . . ?
C62 C60 C31 114.3(2) . . ?
C61 C60 H60 107.5 . . ?
C62 C60 H60 107.5 . . ?
C31 C60 H60 107.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C63 C64 C65 111.4(3) . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C65 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C65 C65 C64 114.3(3) 3_565 . ?
C65 C65 H65A 108.7 3_565 . ?
C64 C65 H65A 108.7 . . ?
C65 C65 H65B 108.7 3_565 . ?
C64 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_compound10CyHsolvate
_database_code_depnum_ccdc_archive 'CCDC 1589247'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118 H144 Mg2 N4'
_chemical_formula_weight         1666.99

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   15.8039(4)
_cell_length_b                   16.4093(4)
_cell_length_c                   19.9724(5)
_cell_angle_alpha                91.7130(10)
_cell_angle_beta                 104.1710(10)
_cell_angle_gamma                92.2710(10)
_cell_volume                     5013.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    19892
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      26.15

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            103397
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.15
_reflns_number_total             19892
_reflns_number_gt                13114
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
 The positional parameters of the hydride ligands were refined with a Mg-H
 DFIX value of 1.85 ang. imposed.
 Two molecules of cyclohexane of solvation were refined in the asymmteric
 unit with their carbon atoms set as anisotropic.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0663P)²+2.0961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19892
_refine_ls_number_parameters     1144
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.38508(4) 0.87550(4) 0.75001(4) 0.01996(16) Uani 1 1 d D . .
H2 H 0.4896(10) 0.8102(9) 0.7684(10) 0.024 Uiso 1 1 d D . .
H1 H 0.3260(10) 0.7825(9) 0.6981(10) 0.024 Uiso 1 1 d D . .
Mg2 Mg 0.42208(4) 0.71524(4) 0.72004(4) 0.02066(16) Uani 1 1 d D . .
N1 N 0.29529(10) 0.96596(10) 0.72663(9) 0.0191(4) Uani 1 1 d . . .
N2 N 0.43697(10) 0.99488(10) 0.75824(9) 0.0187(4) Uani 1 1 d . . .
N3 N 0.40627(10) 0.59020(10) 0.72219(8) 0.0174(4) Uani 1 1 d . . .
N4 N 0.46850(11) 0.65110(10) 0.64855(9) 0.0195(4) Uani 1 1 d . . .
C1 C 0.20415(13) 0.96725(12) 0.71992(11) 0.0203(5) Uani 1 1 d . . .
C2 C 0.17140(13) 0.96935(12) 0.77967(11) 0.0221(5) Uani 1 1 d . . .
C3 C 0.08229(14) 0.96756(13) 0.77285(12) 0.0254(5) Uani 1 1 d . . .
H3 H 0.0613 0.9714 0.8124 0.031 Uiso 1 1 calc R . .
C4 C 0.02281(13) 0.96021(13) 0.70831(12) 0.0262(5) Uani 1 1 d . . .
C5 C 0.05623(14) 0.95122(13) 0.65073(12) 0.0253(5) Uani 1 1 d . . .
H5 H 0.0175 0.9429 0.6075 0.030 Uiso 1 1 calc R . .
C6 C 0.14578(13) 0.95413(12) 0.65503(11) 0.0221(5) Uani 1 1 d . . .
C7 C 0.23609(13) 0.96552(13) 0.85048(11) 0.0232(5) Uani 1 1 d . . .
H7 H 0.2867 1.0015 0.8494 0.028 Uiso 1 1 calc R . .
C8 C 0.26843(14) 0.87943(13) 0.85846(11) 0.0234(5) Uani 1 1 d . . .
C9 C 0.35725(14) 0.86567(14) 0.87341(11) 0.0251(5) Uani 1 1 d . . .
H9 H 0.3973 0.9099 0.8786 0.030 Uiso 1 1 calc R . .
C10 C 0.38745(15) 0.78681(14) 0.88073(11) 0.0296(5) Uani 1 1 d . . .
H10 H 0.4471 0.7789 0.8906 0.035 Uiso 1 1 calc R . .
C11 C 0.32892(15) 0.72070(15) 0.87330(12) 0.0318(6) Uani 1 1 d . . .
H11 H 0.3487 0.6681 0.8782 0.038 Uiso 1 1 calc R . .
C12 C 0.24057(15) 0.73340(14) 0.85855(12) 0.0327(6) Uani 1 1 d . . .
H12 H 0.2008 0.6891 0.8542 0.039 Uiso 1 1 calc R . .
C13 C 0.21061(14) 0.81149(14) 0.85020(12) 0.0298(5) Uani 1 1 d . . .
H13 H 0.1508 0.8187 0.8389 0.036 Uiso 1 1 calc R . .
C14 C 0.20064(14) 0.99714(14) 0.91073(11) 0.0273(5) Uani 1 1 d . . .
C15 C 0.17256(17) 0.94727(16) 0.95655(13) 0.0401(6) Uani 1 1 d . . .
H15 H 0.1748 0.8910 0.9513 0.048 Uiso 1 1 calc R . .
C16 C 0.14124(19) 0.97971(18) 1.00992(15) 0.0493(7) Uani 1 1 d . . .
H16 H 0.1226 0.9452 1.0401 0.059 Uiso 1 1 calc R . .
C17 C 0.13748(19) 1.06338(18) 1.01870(14) 0.0496(7) Uani 1 1 d . . .
H17 H 0.1157 1.0854 1.0542 0.060 Uiso 1 1 calc R . .
C18 C 0.16654(19) 1.11360(17) 0.97405(14) 0.0473(7) Uani 1 1 d . . .
H18 H 0.1653 1.1699 0.9799 0.057 Uiso 1 1 calc R . .
C19 C 0.19729(17) 1.08106(15) 0.92090(13) 0.0368(6) Uani 1 1 d . . .
H19 H 0.2163 1.1159 0.8911 0.044 Uiso 1 1 calc R . .
C20 C -0.07501(14) 0.95953(15) 0.70098(13) 0.0339(6) Uani 1 1 d . . .
H20 H -0.1033 0.9506 0.6517 0.041 Uiso 1 1 calc R . .
C21 C -0.10685(18) 0.8912(2) 0.7382(2) 0.0759(12) Uani 1 1 d . . .
H21A H -0.0919 0.8400 0.7208 0.114 Uiso 1 1 calc R . .
H21B H -0.1691 0.8922 0.7308 0.114 Uiso 1 1 calc R . .
H21C H -0.0799 0.8977 0.7868 0.114 Uiso 1 1 calc R . .
C22 C -0.10230(17) 1.04078(18) 0.72341(18) 0.0554(8) Uani 1 1 d . . .
H22A H -0.0790 1.0498 0.7723 0.083 Uiso 1 1 calc R . .
H22B H -0.1649 1.0409 0.7129 0.083 Uiso 1 1 calc R . .
H22C H -0.0804 1.0834 0.6994 0.083 Uiso 1 1 calc R . .
C23 C 0.17975(13) 0.94102(13) 0.59038(11) 0.0228(5) Uani 1 1 d . . .
H23 H 0.2398 0.9240 0.6067 0.027 Uiso 1 1 calc R . .
C24 C 0.18586(14) 1.01797(13) 0.55081(11) 0.0238(5) Uani 1 1 d . . .
C25 C 0.12003(14) 1.07344(13) 0.53970(12) 0.0268(5) Uani 1 1 d . . .
H25 H 0.0735 1.0661 0.5601 0.032 Uiso 1 1 calc R . .
C26 C 0.12290(15) 1.13960(14) 0.49859(12) 0.0315(6) Uani 1 1 d . . .
H26 H 0.0784 1.1761 0.4913 0.038 Uiso 1 1 calc R . .
C27 C 0.19230(16) 1.15111(15) 0.46834(13) 0.0356(6) Uani 1 1 d . . .
H27 H 0.1942 1.1952 0.4404 0.043 Uiso 1 1 calc R . .
C28 C 0.25850(16) 1.09708(15) 0.47968(13) 0.0355(6) Uani 1 1 d . . .
H28 H 0.3055 1.1052 0.4599 0.043 Uiso 1 1 calc R . .
C29 C 0.25511(14) 1.03098(14) 0.52035(12) 0.0293(5) Uani 1 1 d . . .
H29 H 0.2999 0.9947 0.5274 0.035 Uiso 1 1 calc R . .
C30 C 0.13004(13) 0.87054(13) 0.54274(11) 0.0237(5) Uani 1 1 d . . .
C31 C 0.11488(14) 0.79720(13) 0.57173(12) 0.0288(5) Uani 1 1 d . . .
H31 H 0.1314 0.7934 0.6195 0.035 Uiso 1 1 calc R . .
C32 C 0.07571(15) 0.72948(14) 0.53117(13) 0.0329(6) Uani 1 1 d . . .
H32 H 0.0657 0.6811 0.5517 0.040 Uiso 1 1 calc R . .
C33 C 0.05154(15) 0.73401(15) 0.46012(13) 0.0356(6) Uani 1 1 d . . .
H33 H 0.0263 0.6885 0.4325 0.043 Uiso 1 1 calc R . .
C34 C 0.06532(16) 0.80662(15) 0.43069(13) 0.0349(6) Uani 1 1 d . . .
H34 H 0.0484 0.8102 0.3829 0.042 Uiso 1 1 calc R . .
C35 C 0.10417(14) 0.87472(14) 0.47139(12) 0.0285(5) Uani 1 1 d . . .
H35 H 0.1129 0.9233 0.4507 0.034 Uiso 1 1 calc R . .
C36 C 0.35729(13) 1.02613(12) 0.74134(10) 0.0186(4) Uani 1 1 d . . .
C37 C 0.34232(13) 1.11916(12) 0.74031(11) 0.0220(5) Uani 1 1 d . . .
C38 C 0.38982(15) 1.15954(14) 0.81054(12) 0.0311(5) Uani 1 1 d . . .
H38A H 0.3679 1.1352 0.8464 0.047 Uiso 1 1 calc R . .
H38B H 0.3799 1.2169 0.8103 0.047 Uiso 1 1 calc R . .
H38C H 0.4513 1.1518 0.8187 0.047 Uiso 1 1 calc R . .
C39 C 0.37882(16) 1.15818(14) 0.68368(13) 0.0327(6) Uani 1 1 d . . .
H39A H 0.4409 1.1530 0.6940 0.049 Uiso 1 1 calc R . .
H39B H 0.3661 1.2149 0.6817 0.049 Uiso 1 1 calc R . .
H39C H 0.3523 1.1310 0.6399 0.049 Uiso 1 1 calc R . .
C40 C 0.24601(14) 1.14017(13) 0.72603(12) 0.0278(5) Uani 1 1 d . . .
H40A H 0.2146 1.1150 0.6826 0.042 Uiso 1 1 calc R . .
H40B H 0.2417 1.1983 0.7243 0.042 Uiso 1 1 calc R . .
H40C H 0.2214 1.1204 0.7623 0.042 Uiso 1 1 calc R . .
C41 C 0.52053(13) 1.03503(12) 0.76455(11) 0.0208(5) Uani 1 1 d . . .
C42 C 0.55249(14) 1.04446(13) 0.70522(12) 0.0245(5) Uani 1 1 d . . .
C43 C 0.63617(15) 1.08006(14) 0.71286(13) 0.0339(6) Uani 1 1 d . . .
H43 H 0.6572 1.0882 0.6739 0.041 Uiso 1 1 calc R . .
C44 C 0.68820(15) 1.10340(15) 0.77715(14) 0.0384(6) Uani 1 1 d . . .
H44 H 0.7430 1.1287 0.7812 0.046 Uiso 1 1 calc R . .
C45 C 0.65877(14) 1.08911(14) 0.83517(13) 0.0318(6) Uani 1 1 d . . .
H45 H 0.6951 1.1030 0.8785 0.038 Uiso 1 1 calc R . .
C46 C 0.57562(13) 1.05415(13) 0.83048(12) 0.0245(5) Uani 1 1 d . . .
C47 C 0.54887(15) 1.03150(14) 0.89503(12) 0.0294(5) Uani 1 1 d . . .
H47 H 0.4850 1.0240 0.8833 0.035 Uiso 1 1 calc R . .
C48 C 0.57520(18) 1.09552(18) 0.95426(13) 0.0472(7) Uani 1 1 d . . .
H48A H 0.6378 1.1007 0.9695 0.071 Uiso 1 1 calc R . .
H48B H 0.5514 1.0791 0.9919 0.071 Uiso 1 1 calc R . .
H48C H 0.5530 1.1471 0.9387 0.071 Uiso 1 1 calc R . .
C49 C 0.58705(17) 0.94903(16) 0.91830(15) 0.0455(7) Uani 1 1 d . . .
H49A H 0.5687 0.9089 0.8811 0.068 Uiso 1 1 calc R . .
H49B H 0.5665 0.9319 0.9573 0.068 Uiso 1 1 calc R . .
H49C H 0.6497 0.9550 0.9310 0.068 Uiso 1 1 calc R . .
C50 C 0.50028(15) 1.01149(13) 0.63497(11) 0.0276(5) Uani 1 1 d . . .
H50 H 0.4387 1.0071 0.6362 0.033 Uiso 1 1 calc R . .
C51 C 0.50747(18) 1.06632(16) 0.57605(13) 0.0404(6) Uani 1 1 d . . .
H51A H 0.4957 1.1213 0.5875 0.061 Uiso 1 1 calc R . .
H51B H 0.4658 1.0471 0.5345 0.061 Uiso 1 1 calc R . .
H51C H 0.5654 1.0651 0.5690 0.061 Uiso 1 1 calc R . .
C52 C 0.52864(18) 0.92523(14) 0.62191(13) 0.0370(6) Uani 1 1 d . . .
H52A H 0.5888 0.9278 0.6201 0.056 Uiso 1 1 calc R . .
H52B H 0.4931 0.9027 0.5788 0.056 Uiso 1 1 calc R . .
H52C H 0.5217 0.8913 0.6587 0.056 Uiso 1 1 calc R . .
C53 C 0.44273(12) 0.57859(12) 0.66853(10) 0.0167(4) Uani 1 1 d . . .
C54 C 0.45544(13) 0.49607(12) 0.63407(11) 0.0204(5) Uani 1 1 d . . .
C55 C 0.41898(15) 0.42234(12) 0.66497(12) 0.0256(5) Uani 1 1 d . . .
H55A H 0.4469 0.4212 0.7133 0.038 Uiso 1 1 calc R . .
H55B H 0.4300 0.3731 0.6419 0.038 Uiso 1 1 calc R . .
H55C H 0.3572 0.4264 0.6590 0.038 Uiso 1 1 calc R . .
C56 C 0.40979(15) 0.49443(13) 0.55672(11) 0.0262(5) Uani 1 1 d . . .
H56A H 0.3487 0.5026 0.5511 0.039 Uiso 1 1 calc R . .
H56B H 0.4170 0.4426 0.5358 0.039 Uiso 1 1 calc R . .
H56C H 0.4351 0.5371 0.5349 0.039 Uiso 1 1 calc R . .
C57 C 0.55309(14) 0.48408(14) 0.64199(13) 0.0294(5) Uani 1 1 d . . .
H57A H 0.5766 0.5249 0.6172 0.044 Uiso 1 1 calc R . .
H57B H 0.5608 0.4309 0.6237 0.044 Uiso 1 1 calc R . .
H57C H 0.5831 0.4890 0.6900 0.044 Uiso 1 1 calc R . .
C58 C 0.36737(13) 0.53531(12) 0.76110(10) 0.0169(4) Uani 1 1 d . . .
C59 C 0.27541(13) 0.52169(12) 0.74493(10) 0.0180(4) Uani 1 1 d . . .
C60 C 0.23785(13) 0.47825(12) 0.78995(11) 0.0205(5) Uani 1 1 d . . .
H60 H 0.1774 0.4705 0.7795 0.025 Uiso 1 1 calc R . .
C61 C 0.28701(13) 0.44600(12) 0.84978(11) 0.0208(5) Uani 1 1 d . . .
C62 C 0.37730(13) 0.45959(12) 0.86470(11) 0.0207(5) Uani 1 1 d . . .
H62 H 0.4115 0.4383 0.9044 0.025 Uiso 1 1 calc R . .
C63 C 0.41802(13) 0.50381(12) 0.82223(10) 0.0180(4) Uani 1 1 d . . .
C64 C 0.51744(13) 0.52047(12) 0.84260(11) 0.0205(5) Uani 1 1 d . . .
H64 H 0.5353 0.5282 0.7995 0.025 Uiso 1 1 calc R . .
C66 C 0.55161(16) 0.37040(14) 0.84581(13) 0.0356(6) Uani 1 1 d . . .
H66 H 0.5075 0.3620 0.8055 0.043 Uiso 1 1 calc R . .
C67 C 0.59991(17) 0.30512(15) 0.87328(14) 0.0388(6) Uani 1 1 d . . .
H67 H 0.5892 0.2541 0.8504 0.047 Uiso 1 1 calc R . .
C68 C 0.66332(15) 0.31547(15) 0.93394(14) 0.0357(6) Uani 1 1 d . . .
H68 H 0.6954 0.2717 0.9526 0.043 Uiso 1 1 calc R . .
C69 C 0.67874(16) 0.39082(15) 0.96653(14) 0.0394(6) Uani 1 1 d . . .
H69 H 0.7210 0.3980 1.0081 0.047 Uiso 1 1 calc R . .
C70 C 0.63202(14) 0.45726(14) 0.93848(13) 0.0319(6) Uani 1 1 d . . .
H70 H 0.6442 0.5083 0.9611 0.038 Uiso 1 1 calc R . .
C71 C 0.56772(13) 0.44801(13) 0.87731(11) 0.0222(5) Uani 1 1 d . . .
C72 C 0.54351(13) 0.59974(13) 0.88589(11) 0.0224(5) Uani 1 1 d . . .
C73 C 0.60068(14) 0.65723(14) 0.86824(13) 0.0309(5) Uani 1 1 d . . .
H73 H 0.6183 0.6495 0.8274 0.037 Uiso 1 1 calc R . .
C74 C 0.63171(15) 0.72580(15) 0.91063(14) 0.0369(6) Uani 1 1 d . . .
H74 H 0.6698 0.7635 0.8979 0.044 Uiso 1 1 calc R . .
C75 C 0.60697(15) 0.73863(14) 0.97083(13) 0.0353(6) Uani 1 1 d . . .
H75 H 0.6295 0.7839 0.9997 0.042 Uiso 1 1 calc R . .
C76 C 0.54785(15) 0.68353(14) 0.98856(12) 0.0324(6) Uani 1 1 d . . .
H76 H 0.5291 0.6928 1.0287 0.039 Uiso 1 1 calc R . .
C77 C 0.51672(14) 0.61458(13) 0.94627(11) 0.0259(5) Uani 1 1 d . . .
H77 H 0.4774 0.5778 0.9585 0.031 Uiso 1 1 calc R . .
C78 C 0.24466(14) 0.39454(13) 0.89563(11) 0.0258(5) Uani 1 1 d . . .
H78 H 0.2882 0.3895 0.9394 0.031 Uiso 1 1 calc R . .
C79 C 0.22061(18) 0.30934(14) 0.86354(15) 0.0416(7) Uani 1 1 d . . .
H79A H 0.1799 0.3124 0.8194 0.062 Uiso 1 1 calc R . .
H79B H 0.1945 0.2773 0.8933 0.062 Uiso 1 1 calc R . .
H79C H 0.2723 0.2843 0.8576 0.062 Uiso 1 1 calc R . .
C80 C 0.16615(16) 0.43283(15) 0.91214(13) 0.0352(6) Uani 1 1 d . . .
H80A H 0.1831 0.4863 0.9332 0.053 Uiso 1 1 calc R . .
H80B H 0.1442 0.3994 0.9434 0.053 Uiso 1 1 calc R . .
H80C H 0.1214 0.4371 0.8703 0.053 Uiso 1 1 calc R . .
C81 C 0.21694(13) 0.55336(13) 0.67877(11) 0.0206(5) Uani 1 1 d . . .
H81 H 0.2504 0.5984 0.6646 0.025 Uiso 1 1 calc R . .
C82 C 0.19463(13) 0.49085(13) 0.61843(11) 0.0236(5) Uani 1 1 d . . .
C83 C 0.17486(15) 0.51923(16) 0.55167(12) 0.0319(5) Uani 1 1 d . . .
H83 H 0.1784 0.5751 0.5453 0.038 Uiso 1 1 calc R . .
C84 C 0.14996(16) 0.46571(18) 0.49455(13) 0.0433(7) Uani 1 1 d . . .
H84 H 0.1365 0.4858 0.4503 0.052 Uiso 1 1 calc R . .
C85 C 0.14505(17) 0.38281(18) 0.50312(14) 0.0456(7) Uani 1 1 d . . .
H85 H 0.1283 0.3468 0.4649 0.055 Uiso 1 1 calc R . .
C86 C 0.16516(17) 0.35375(17) 0.56872(14) 0.0437(7) Uani 1 1 d . . .
H86 H 0.1628 0.2978 0.5747 0.052 Uiso 1 1 calc R . .
C87 C 0.18901(15) 0.40720(14) 0.62613(13) 0.0321(6) Uani 1 1 d . . .
H87 H 0.2014 0.3867 0.6702 0.039 Uiso 1 1 calc R . .
C88 C 0.13344(13) 0.58921(13) 0.69024(10) 0.0209(5) Uani 1 1 d . . .
C89 C 0.05598(14) 0.54264(14) 0.68266(12) 0.0270(5) Uani 1 1 d . . .
H89 H 0.0543 0.4873 0.6708 0.032 Uiso 1 1 calc R . .
C90 C -0.01842(14) 0.57740(14) 0.69252(12) 0.0299(5) Uani 1 1 d . . .
H90 H -0.0693 0.5452 0.6883 0.036 Uiso 1 1 calc R . .
C91 C -0.01740(14) 0.66014(14) 0.70864(12) 0.0294(5) Uani 1 1 d . . .
H91 H -0.0676 0.6837 0.7149 0.035 Uiso 1 1 calc R . .
C92 C 0.05827(15) 0.70714(15) 0.71527(12) 0.0316(5) Uani 1 1 d . . .
H92 H 0.0593 0.7629 0.7256 0.038 Uiso 1 1 calc R . .
C93 C 0.13316(14) 0.67137(14) 0.70661(11) 0.0266(5) Uani 1 1 d . . .
H93 H 0.1843 0.7036 0.7120 0.032 Uiso 1 1 calc R . .
C94 C 0.50616(13) 0.67039(12) 0.59295(11) 0.0198(5) Uani 1 1 d . . .
C95 C 0.45182(13) 0.69213(12) 0.52942(11) 0.0213(5) Uani 1 1 d . . .
C96 C 0.49027(14) 0.71993(12) 0.47827(11) 0.0241(5) Uani 1 1 d . . .
H96 H 0.4548 0.7338 0.4361 0.029 Uiso 1 1 calc R . .
C97 C 0.57975(15) 0.72735(13) 0.48858(12) 0.0272(5) Uani 1 1 d . . .
H97 H 0.6044 0.7457 0.4537 0.033 Uiso 1 1 calc R . .
C98 C 0.63237(14) 0.70735(13) 0.55124(12) 0.0276(5) Uani 1 1 d . . .
H98 H 0.6927 0.7121 0.5580 0.033 Uiso 1 1 calc R . .
C99 C 0.59764(14) 0.68036(13) 0.60435(11) 0.0234(5) Uani 1 1 d . . .
C100 C 0.65823(14) 0.66818(14) 0.67487(12) 0.0287(5) Uani 1 1 d . . .
H100 H 0.6263 0.6337 0.7006 0.034 Uiso 1 1 calc R . .
C101 C 0.68113(17) 0.75040(16) 0.71483(14) 0.0436(7) Uani 1 1 d . . .
H10A H 0.7088 0.7869 0.6891 0.065 Uiso 1 1 calc R . .
H10B H 0.7202 0.7425 0.7589 0.065 Uiso 1 1 calc R . .
H10C H 0.6287 0.7734 0.7215 0.065 Uiso 1 1 calc R . .
C102 C 0.74114(16) 0.62501(18) 0.67043(15) 0.0462(7) Uani 1 1 d . . .
H10D H 0.7252 0.5750 0.6432 0.069 Uiso 1 1 calc R . .
H10E H 0.7736 0.6132 0.7161 0.069 Uiso 1 1 calc R . .
H10F H 0.7764 0.6598 0.6492 0.069 Uiso 1 1 calc R . .
C103 C 0.35294(14) 0.69218(14) 0.51765(12) 0.0268(5) Uani 1 1 d . . .
H103 H 0.3369 0.6619 0.5546 0.032 Uiso 1 1 calc R . .
C104 C 0.32538(17) 0.78000(16) 0.52337(15) 0.0424(7) Uani 1 1 d . . .
H10G H 0.3547 0.8040 0.5678 0.064 Uiso 1 1 calc R . .
H10H H 0.2633 0.7799 0.5180 0.064 Uiso 1 1 calc R . .
H10I H 0.3409 0.8111 0.4878 0.064 Uiso 1 1 calc R . .
C105 C 0.30317(15) 0.65194(17) 0.44899(13) 0.0380(6) Uani 1 1 d . . .
H10J H 0.3150 0.6826 0.4118 0.057 Uiso 1 1 calc R . .
H10K H 0.2416 0.6506 0.4463 0.057 Uiso 1 1 calc R . .
H10L H 0.3215 0.5972 0.4455 0.057 Uiso 1 1 calc R . .
C106 C 0.8178(2) 0.5754(3) 0.8793(2) 0.0903(13) Uani 1 1 d . . .
H10M H 0.8226 0.5174 0.8757 0.135 Uiso 1 1 calc R . .
H10N H 0.7760 0.5927 0.8394 0.135 Uiso 1 1 calc R . .
H10O H 0.7988 0.5893 0.9202 0.135 Uiso 1 1 calc R . .
C107 C 0.9053(2) 0.6175(2) 0.88349(17) 0.0621(9) Uani 1 1 d . . .
H107 H 0.9189 0.6083 0.8387 0.074 Uiso 1 1 calc R . .
C108 C 0.9036(2) 0.7096(2) 0.8959(2) 0.0794(11) Uani 1 1 d . . .
H10P H 0.8623 0.7318 0.8574 0.095 Uiso 1 1 calc R . .
H10Q H 0.8834 0.7202 0.9373 0.095 Uiso 1 1 calc R . .
C109 C 0.9928(2) 0.7528(2) 0.9041(2) 0.0788(11) Uani 1 1 d . . .
H10R H 1.0084 0.7505 0.8600 0.095 Uiso 1 1 calc R . .
H10S H 0.9896 0.8097 0.9172 0.095 Uiso 1 1 calc R . .
C110 C 1.0615(2) 0.7157(2) 0.95668(18) 0.0684(9) Uani 1 1 d . . .
H11A H 1.0512 0.7258 1.0020 0.082 Uiso 1 1 calc R . .
H11B H 1.1180 0.7412 0.9566 0.082 Uiso 1 1 calc R . .
C111 C 1.0631(2) 0.6255(2) 0.9429(2) 0.0831(12) Uani 1 1 d . . .
H11C H 1.0815 0.6159 0.9006 0.100 Uiso 1 1 calc R . .
H11D H 1.1057 0.6027 0.9803 0.100 Uiso 1 1 calc R . .
C112 C 0.9757(2) 0.5828(2) 0.9365(2) 0.0760(11) Uani 1 1 d . . .
H11E H 0.9793 0.5255 0.9247 0.091 Uiso 1 1 calc R . .
H11F H 0.9610 0.5865 0.9808 0.091 Uiso 1 1 calc R . .
C113 C 0.0198(2) 0.7809(2) 0.14413(18) 0.0728(10) Uani 1 1 d . . .
H11G H -0.0150 0.7397 0.1132 0.109 Uiso 1 1 calc R . .
H11H H 0.0485 0.8168 0.1186 0.109 Uiso 1 1 calc R . .
H11I H -0.0170 0.8117 0.1661 0.109 Uiso 1 1 calc R . .
C114 C 0.08783(18) 0.74077(18) 0.19863(15) 0.0494(7) Uani 1 1 d . . .
H114 H 0.1219 0.7844 0.2294 0.059 Uiso 1 1 calc R . .
C115 C 0.1510(2) 0.69424(19) 0.16752(17) 0.0572(8) Uani 1 1 d . . .
H11J H 0.1807 0.7315 0.1430 0.069 Uiso 1 1 calc R . .
H11K H 0.1186 0.6529 0.1344 0.069 Uiso 1 1 calc R . .
C116 C 0.2187(2) 0.65352(19) 0.22264(18) 0.0606(9) Uani 1 1 d . . .
H11L H 0.2550 0.6211 0.2005 0.073 Uiso 1 1 calc R . .
H11M H 0.2562 0.6952 0.2523 0.073 Uiso 1 1 calc R . .
C117 C 0.1764(2) 0.59959(18) 0.26591(16) 0.0564(8) Uani 1 1 d . . .
H11N H 0.2212 0.5781 0.3025 0.068 Uiso 1 1 calc R . .
H11O H 0.1450 0.5538 0.2374 0.068 Uiso 1 1 calc R . .
C118 C 0.1134(2) 0.64644(18) 0.29747(15) 0.0522(8) Uani 1 1 d . . .
H11P H 0.0842 0.6094 0.3225 0.063 Uiso 1 1 calc R . .
H11Q H 0.1459 0.6882 0.3301 0.063 Uiso 1 1 calc R . .
C119 C 0.04610(18) 0.68578(19) 0.24257(15) 0.0520(8) Uani 1 1 d . . .
H11R H 0.0092 0.7176 0.2645 0.062 Uiso 1 1 calc R . .
H11S H 0.0094 0.6435 0.2131 0.062 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0783(17) . ?
Mg1 N2 2.0795(18) . ?
Mg1 C36 2.531(2) . ?
Mg1 C9 2.616(2) . ?
Mg1 Mg2 2.7954(10) . ?
Mg1 H2 1.969(15) . ?
Mg1 H1 1.896(15) . ?
Mg2 N4 2.0420(18) . ?
Mg2 N3 2.0602(17) . ?
Mg2 C53 2.506(2) . ?
Mg2 H2 1.941(15) . ?
Mg2 H1 1.885(14) . ?
N1 C36 1.336(3) . ?
N1 C1 1.415(2) . ?
N2 C36 1.348(3) . ?
N2 C41 1.428(3) . ?
N3 C53 1.348(2) . ?
N3 C58 1.423(2) . ?
N4 C53 1.345(2) . ?
N4 C94 1.420(3) . ?
C1 C6 1.400(3) . ?
C1 C2 1.412(3) . ?
C2 C3 1.380(3) . ?
C2 C7 1.533(3) . ?
C3 C4 1.396(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(3) . ?
C4 C20 1.516(3) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9300 . ?
C6 C23 1.528(3) . ?
C7 C8 1.521(3) . ?
C7 C14 1.532(3) . ?
C7 H7 0.9800 . ?
C8 C9 1.391(3) . ?
C8 C13 1.393(3) . ?
C9 C10 1.396(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.385(3) . ?
C14 C19 1.391(3) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.500(4) . ?
C20 C22 1.506(4) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.522(3) . ?
C23 C30 1.535(3) . ?
C23 H23 0.9800 . ?
C24 C29 1.389(3) . ?
C24 C25 1.391(3) . ?
C25 C26 1.386(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.388(3) . ?
C30 C31 1.388(3) . ?
C31 C32 1.386(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.554(3) . ?
C37 C40 1.533(3) . ?
C37 C39 1.535(3) . ?
C37 C38 1.536(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.407(3) . ?
C41 C46 1.408(3) . ?
C42 C43 1.396(3) . ?
C42 C50 1.515(3) . ?
C43 C44 1.378(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.373(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.504(3) . ?
C47 C48 1.525(3) . ?
C47 C49 1.542(3) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.526(3) . ?
C50 C52 1.535(3) . ?
C50 H50 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.543(3) . ?
C54 C55 1.530(3) . ?
C54 C57 1.534(3) . ?
C54 C56 1.536(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C63 1.411(3) . ?
C58 C59 1.417(3) . ?
C59 C60 1.391(3) . ?
C59 C81 1.533(3) . ?
C60 C61 1.388(3) . ?
C60 H60 0.9300 . ?
C61 C62 1.392(3) . ?
C61 C78 1.517(3) . ?
C62 C63 1.388(3) . ?
C62 H62 0.9300 . ?
C63 C64 1.535(3) . ?
C64 C72 1.525(3) . ?
C64 C71 1.543(3) . ?
C64 H64 0.9800 . ?
C66 C67 1.388(3) . ?
C66 C71 1.389(3) . ?
C66 H66 0.9300 . ?
C67 C68 1.371(3) . ?
C67 H67 0.9300 . ?
C68 C69 1.365(4) . ?
C68 H68 0.9300 . ?
C69 C70 1.395(3) . ?
C69 H69 0.9300 . ?
C70 C71 1.385(3) . ?
C70 H70 0.9300 . ?
C72 C77 1.390(3) . ?
C72 C73 1.392(3) . ?
C73 C74 1.385(3) . ?
C73 H73 0.9300 . ?
C74 C75 1.366(4) . ?
C74 H74 0.9300 . ?
C75 C76 1.389(3) . ?
C75 H75 0.9300 . ?
C76 C77 1.390(3) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 C80 1.514(3) . ?
C78 C79 1.515(3) . ?
C78 H78 0.9800 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82 1.522(3) . ?
C81 C88 1.530(3) . ?
C81 H81 0.9800 . ?
C82 C87 1.388(3) . ?
C82 C83 1.392(3) . ?
C83 C84 1.386(3) . ?
C83 H83 0.9300 . ?
C84 C85 1.378(4) . ?
C84 H84 0.9300 . ?
C85 C86 1.375(4) . ?
C85 H85 0.9300 . ?
C86 C87 1.389(3) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 C93 1.378(3) . ?
C88 C89 1.391(3) . ?
C89 C90 1.381(3) . ?
C89 H89 0.9300 . ?
C90 C91 1.385(3) . ?
C90 H90 0.9300 . ?
C91 C92 1.373(3) . ?
C91 H91 0.9300 . ?
C92 C93 1.387(3) . ?
C92 H92 0.9300 . ?
C93 H93 0.9300 . ?
C94 C99 1.409(3) . ?
C94 C95 1.412(3) . ?
C95 C96 1.390(3) . ?
C95 C103 1.522(3) . ?
C96 C97 1.378(3) . ?
C96 H96 0.9300 . ?
C97 C98 1.379(3) . ?
C97 H97 0.9300 . ?
C98 C99 1.384(3) . ?
C98 H98 0.9300 . ?
C99 C100 1.521(3) . ?
C100 C101 1.531(3) . ?
C100 C102 1.534(3) . ?
C100 H100 0.9800 . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C103 C105 1.521(3) . ?
C103 C104 1.531(3) . ?
C103 H103 0.9800 . ?
C104 H10G 0.9600 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?
C105 H10J 0.9600 . ?
C105 H10K 0.9600 . ?
C105 H10L 0.9600 . ?
C106 C107 1.503(5) . ?
C106 H10M 0.9600 . ?
C106 H10N 0.9600 . ?
C106 H10O 0.9600 . ?
C107 C112 1.481(5) . ?
C107 C108 1.526(5) . ?
C107 H107 0.9800 . ?
C108 C109 1.522(5) . ?
C108 H10P 0.9700 . ?
C108 H10Q 0.9700 . ?
C109 C110 1.478(5) . ?
C109 H10R 0.9700 . ?
C109 H10S 0.9700 . ?
C110 C111 1.500(5) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 C112 1.499(5) . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C112 H11E 0.9700 . ?
C112 H11F 0.9700 . ?
C113 C114 1.516(4) . ?
C113 H11G 0.9600 . ?
C113 H11H 0.9600 . ?
C113 H11I 0.9600 . ?
C114 C115 1.517(4) . ?
C114 C119 1.518(4) . ?
C114 H114 0.9800 . ?
C115 C116 1.525(4) . ?
C115 H11J 0.9700 . ?
C115 H11K 0.9700 . ?
C116 C117 1.503(4) . ?
C116 H11L 0.9700 . ?
C116 H11M 0.9700 . ?
C117 C118 1.522(4) . ?
C117 H11N 0.9700 . ?
C117 H11O 0.9700 . ?
C118 C119 1.509(4) . ?
C118 H11P 0.9700 . ?
C118 H11Q 0.9700 . ?
C119 H11R 0.9700 . ?
C119 H11S 0.9700 . ?

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 Mg1 N2 63.92(7) . . ?
N1 Mg1 C36 31.82(6) . . ?
N2 Mg1 C36 32.13(6) . . ?
N1 Mg1 C9 90.58(7) . . ?
N2 Mg1 C9 99.02(7) . . ?
C36 Mg1 C9 94.58(7) . . ?
N1 Mg1 Mg2 145.49(6) . . ?
N2 Mg1 Mg2 142.08(6) . . ?
C36 Mg1 Mg2 162.96(6) . . ?
C9 Mg1 Mg2 102.45(6) . . ?
N1 Mg1 H2 166.4(5) . . ?
N2 Mg1 H2 103.2(5) . . ?
C36 Mg1 H2 135.3(5) . . ?
C9 Mg1 H2 96.0(6) . . ?
Mg2 Mg1 H2 44.0(4) . . ?
N1 Mg1 H1 103.6(4) . . ?
N2 Mg1 H1 152.2(6) . . ?
C36 Mg1 H1 131.8(5) . . ?
C9 Mg1 H1 106.1(6) . . ?
Mg2 Mg1 H1 42.2(4) . . ?
H2 Mg1 H1 86.0(6) . . ?
N4 Mg2 N3 64.92(7) . . ?
N4 Mg2 C53 32.42(6) . . ?
N3 Mg2 C53 32.51(6) . . ?
N4 Mg2 Mg1 139.39(6) . . ?
N3 Mg2 Mg1 153.85(6) . . ?
C53 Mg2 Mg1 168.50(6) . . ?
N4 Mg2 H2 119.3(5) . . ?
N3 Mg2 H2 143.5(5) . . ?
C53 Mg2 H2 140.6(5) . . ?
Mg1 Mg2 H2 44.8(4) . . ?
N4 Mg2 H1 124.2(6) . . ?
N3 Mg2 H1 122.0(5) . . ?
C53 Mg2 H1 129.6(5) . . ?
Mg1 Mg2 H1 42.5(4) . . ?
H2 Mg2 H1 87.1(6) . . ?
C36 N1 C1 130.78(17) . . ?
C36 N1 Mg1 93.11(12) . . ?
C1 N1 Mg1 133.37(13) . . ?
C36 N2 C41 128.93(17) . . ?
C36 N2 Mg1 92.72(12) . . ?
C41 N2 Mg1 137.28(13) . . ?
C53 N3 C58 132.48(17) . . ?
C53 N3 Mg2 92.24(12) . . ?
C58 N3 Mg2 135.17(13) . . ?
C53 N4 C94 130.51(17) . . ?
C53 N4 Mg2 93.11(12) . . ?
C94 N4 Mg2 136.13(13) . . ?
C6 C1 C2 119.23(18) . . ?
C6 C1 N1 120.30(19) . . ?
C2 C1 N1 119.77(18) . . ?
C3 C2 C1 119.57(19) . . ?
C3 C2 C7 121.6(2) . . ?
C1 C2 C7 118.54(18) . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 117.52(19) . . ?
C5 C4 C20 120.7(2) . . ?
C3 C4 C20 121.7(2) . . ?
C4 C5 C6 122.5(2) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 C23 120.69(19) . . ?
C1 C6 C23 120.43(18) . . ?
C8 C7 C14 114.05(18) . . ?
C8 C7 C2 108.46(17) . . ?
C14 C7 C2 113.77(17) . . ?
C8 C7 H7 106.7 . . ?
C14 C7 H7 106.7 . . ?
C2 C7 H7 106.7 . . ?
C9 C8 C13 117.5(2) . . ?
C9 C8 C7 120.98(19) . . ?
C13 C8 C7 121.53(19) . . ?
C8 C9 C10 121.3(2) . . ?
C8 C9 Mg1 100.07(13) . . ?
C10 C9 Mg1 92.57(14) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
Mg1 C9 H9 77.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C15 C14 C19 117.6(2) . . ?
C15 C14 C7 124.0(2) . . ?
C19 C14 C7 118.3(2) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 121.4(2) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C21 C20 C22 111.2(2) . . ?
C21 C20 C4 112.5(2) . . ?
C22 C20 C4 111.3(2) . . ?
C21 C20 H20 107.2 . . ?
C22 C20 H20 107.2 . . ?
C4 C20 H20 107.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C6 114.20(17) . . ?
C24 C23 C30 111.64(17) . . ?
C6 C23 C30 112.55(17) . . ?
C24 C23 H23 105.9 . . ?
C6 C23 H23 105.9 . . ?
C30 C23 H23 105.9 . . ?
C29 C24 C25 118.4(2) . . ?
C29 C24 C23 119.93(19) . . ?
C25 C24 C23 121.5(2) . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C35 C30 C31 118.1(2) . . ?
C35 C30 C23 123.1(2) . . ?
C31 C30 C23 118.7(2) . . ?
C32 C31 C30 121.6(2) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 119.2(2) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.9(2) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C34 120.3(2) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
N1 C36 N2 110.15(17) . . ?
N1 C36 C37 126.26(18) . . ?
N2 C36 C37 123.58(17) . . ?
N1 C36 Mg1 55.07(10) . . ?
N2 C36 Mg1 55.15(10) . . ?
C37 C36 Mg1 176.90(14) . . ?
C40 C37 C39 106.49(18) . . ?
C40 C37 C38 107.76(18) . . ?
C39 C37 C38 108.75(18) . . ?
C40 C37 C36 114.19(17) . . ?
C39 C37 C36 110.23(17) . . ?
C38 C37 C36 109.26(17) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 119.93(19) . . ?
C42 C41 N2 119.47(19) . . ?
C46 C41 N2 119.95(18) . . ?
C43 C42 C41 118.7(2) . . ?
C43 C42 C50 120.1(2) . . ?
C41 C42 C50 121.05(19) . . ?
C44 C43 C42 121.2(2) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C45 C44 C43 119.7(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 121.4(2) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C45 C46 C41 118.8(2) . . ?
C45 C46 C47 119.9(2) . . ?
C41 C46 C47 121.13(19) . . ?
C46 C47 C48 114.36(19) . . ?
C46 C47 C49 108.8(2) . . ?
C48 C47 C49 110.2(2) . . ?
C46 C47 H47 107.7 . . ?
C48 C47 H47 107.7 . . ?
C49 C47 H47 107.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C50 C51 113.52(19) . . ?
C42 C50 C52 109.16(19) . . ?
C51 C50 C52 110.79(19) . . ?
C42 C50 H50 107.7 . . ?
C51 C50 H50 107.7 . . ?
C52 C50 H50 107.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N4 C53 N3 109.69(17) . . ?
N4 C53 C54 123.49(17) . . ?
N3 C53 C54 126.82(17) . . ?
N4 C53 Mg2 54.47(10) . . ?
N3 C53 Mg2 55.25(10) . . ?
C54 C53 Mg2 177.72(14) . . ?
C55 C54 C57 106.99(17) . . ?
C55 C54 C56 107.45(17) . . ?
C57 C54 C56 108.66(17) . . ?
C55 C54 C53 113.71(17) . . ?
C57 C54 C53 109.93(17) . . ?
C56 C54 C53 109.93(16) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 118.84(18) . . ?
C63 C58 N3 120.35(17) . . ?
C59 C58 N3 120.10(17) . . ?
C60 C59 C58 119.07(18) . . ?
C60 C59 C81 119.63(18) . . ?
C58 C59 C81 121.30(17) . . ?
C61 C60 C59 122.67(19) . . ?
C61 C60 H60 118.7 . . ?
C59 C60 H60 118.7 . . ?
C60 C61 C62 117.49(19) . . ?
C60 C61 C78 121.47(18) . . ?
C62 C61 C78 120.98(18) . . ?
C63 C62 C61 122.19(19) . . ?
C63 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C62 C63 C58 119.72(18) . . ?
C62 C63 C64 120.23(18) . . ?
C58 C63 C64 120.03(17) . . ?
C72 C64 C63 111.89(17) . . ?
C72 C64 C71 111.85(17) . . ?
C63 C64 C71 113.23(16) . . ?
C72 C64 H64 106.4 . . ?
C63 C64 H64 106.4 . . ?
C71 C64 H64 106.4 . . ?
C67 C66 C71 121.4(2) . . ?
C67 C66 H66 119.3 . . ?
C71 C66 H66 119.3 . . ?
C68 C67 C66 120.3(2) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C69 C68 C67 119.2(2) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C68 C69 C70 121.0(2) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C71 C70 C69 120.7(2) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C70 C71 C66 117.4(2) . . ?
C70 C71 C64 122.48(19) . . ?
C66 C71 C64 120.05(19) . . ?
C77 C72 C73 117.9(2) . . ?
C77 C72 C64 121.81(19) . . ?
C73 C72 C64 120.1(2) . . ?
C74 C73 C72 120.9(2) . . ?
C74 C73 H73 119.6 . . ?
C72 C73 H73 119.6 . . ?
C75 C74 C73 120.8(2) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C76 119.5(2) . . ?
C74 C75 H75 120.3 . . ?
C76 C75 H75 120.3 . . ?
C75 C76 C77 119.9(2) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 C72 121.0(2) . . ?
C76 C77 H77 119.5 . . ?
C72 C77 H77 119.5 . . ?
C80 C78 C79 110.84(19) . . ?
C80 C78 C61 113.07(18) . . ?
C79 C78 C61 110.38(19) . . ?
C80 C78 H78 107.4 . . ?
C79 C78 H78 107.4 . . ?
C61 C78 H78 107.4 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C88 110.11(17) . . ?
C82 C81 C59 113.92(17) . . ?
C88 C81 C59 112.97(17) . . ?
C82 C81 H81 106.4 . . ?
C88 C81 H81 106.4 . . ?
C59 C81 H81 106.4 . . ?
C87 C82 C83 118.0(2) . . ?
C87 C82 C81 123.7(2) . . ?
C83 C82 C81 118.2(2) . . ?
C84 C83 C82 121.1(2) . . ?
C84 C83 H83 119.4 . . ?
C82 C83 H83 119.4 . . ?
C85 C84 C83 120.2(2) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C86 C85 C84 119.4(2) . . ?
C86 C85 H85 120.3 . . ?
C84 C85 H85 120.3 . . ?
C85 C86 C87 120.6(3) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
C82 C87 C86 120.7(2) . . ?
C82 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C93 C88 C89 117.9(2) . . ?
C93 C88 C81 119.41(18) . . ?
C89 C88 C81 122.63(19) . . ?
C90 C89 C88 121.0(2) . . ?
C90 C89 H89 119.5 . . ?
C88 C89 H89 119.5 . . ?
C89 C90 C91 120.2(2) . . ?
C89 C90 H90 119.9 . . ?
C91 C90 H90 119.9 . . ?
C92 C91 C90 119.5(2) . . ?
C92 C91 H91 120.2 . . ?
C90 C91 H91 120.2 . . ?
C91 C92 C93 119.9(2) . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C88 C93 C92 121.5(2) . . ?
C88 C93 H93 119.3 . . ?
C92 C93 H93 119.3 . . ?
C99 C94 C95 119.71(19) . . ?
C99 C94 N4 119.99(19) . . ?
C95 C94 N4 119.54(18) . . ?
C96 C95 C94 118.84(19) . . ?
C96 C95 C103 119.24(19) . . ?
C94 C95 C103 121.74(18) . . ?
C97 C96 C95 121.5(2) . . ?
C97 C96 H96 119.3 . . ?
C95 C96 H96 119.3 . . ?
C96 C97 C98 119.3(2) . . ?
C96 C97 H97 120.3 . . ?
C98 C97 H97 120.3 . . ?
C97 C98 C99 121.7(2) . . ?
C97 C98 H98 119.2 . . ?
C99 C98 H98 119.2 . . ?
C98 C99 C94 118.9(2) . . ?
C98 C99 C100 119.45(19) . . ?
C94 C99 C100 121.51(19) . . ?
C99 C100 C101 109.80(19) . . ?
C99 C100 C102 112.9(2) . . ?
C101 C100 C102 111.0(2) . . ?
C99 C100 H100 107.7 . . ?
C101 C100 H100 107.7 . . ?
C102 C100 H100 107.7 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C105 C103 C95 113.84(19) . . ?
C105 C103 C104 110.0(2) . . ?
C95 C103 C104 109.37(19) . . ?
C105 C103 H103 107.8 . . ?
C95 C103 H103 107.8 . . ?
C104 C103 H103 107.8 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C105 H10J 109.5 . . ?
C103 C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C103 C105 H10L 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C107 C106 H10M 109.5 . . ?
C107 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C107 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C112 C107 C106 112.0(3) . . ?
C112 C107 C108 110.7(3) . . ?
C106 C107 C108 111.8(3) . . ?
C112 C107 H107 107.4 . . ?
C106 C107 H107 107.4 . . ?
C108 C107 H107 107.4 . . ?
C109 C108 C107 112.6(3) . . ?
C109 C108 H10P 109.1 . . ?
C107 C108 H10P 109.1 . . ?
C109 C108 H10Q 109.1 . . ?
C107 C108 H10Q 109.1 . . ?
H10P C108 H10Q 107.8 . . ?
C110 C109 C108 112.2(3) . . ?
C110 C109 H10R 109.2 . . ?
C108 C109 H10R 109.2 . . ?
C110 C109 H10S 109.2 . . ?
C108 C109 H10S 109.2 . . ?
H10R C109 H10S 107.9 . . ?
C109 C110 C111 111.5(3) . . ?
C109 C110 H11A 109.3 . . ?
C111 C110 H11A 109.3 . . ?
C109 C110 H11B 109.3 . . ?
C111 C110 H11B 109.3 . . ?
H11A C110 H11B 108.0 . . ?
C112 C111 C110 112.3(3) . . ?
C112 C111 H11C 109.1 . . ?
C110 C111 H11C 109.1 . . ?
C112 C111 H11D 109.1 . . ?
C110 C111 H11D 109.1 . . ?
H11C C111 H11D 107.9 . . ?
C107 C112 C111 112.9(3) . . ?
C107 C112 H11E 109.0 . . ?
C111 C112 H11E 109.0 . . ?
C107 C112 H11F 109.0 . . ?
C111 C112 H11F 109.0 . . ?
H11E C112 H11F 107.8 . . ?
C114 C113 H11G 109.5 . . ?
C114 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C114 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C113 C114 C115 112.2(3) . . ?
C113 C114 C119 111.8(3) . . ?
C115 C114 C119 110.6(2) . . ?
C113 C114 H114 107.3 . . ?
C115 C114 H114 107.3 . . ?
C119 C114 H114 107.3 . . ?
C114 C115 C116 111.8(3) . . ?
C114 C115 H11J 109.3 . . ?
C116 C115 H11J 109.3 . . ?
C114 C115 H11K 109.3 . . ?
C116 C115 H11K 109.3 . . ?
H11J C115 H11K 107.9 . . ?
C117 C116 C115 111.7(3) . . ?
C117 C116 H11L 109.3 . . ?
C115 C116 H11L 109.3 . . ?
C117 C116 H11M 109.3 . . ?
C115 C116 H11M 109.3 . . ?
H11L C116 H11M 107.9 . . ?
C116 C117 C118 111.2(3) . . ?
C116 C117 H11N 109.4 . . ?
C118 C117 H11N 109.4 . . ?
C116 C117 H11O 109.4 . . ?
C118 C117 H11O 109.4 . . ?
H11N C117 H11O 108.0 . . ?
C119 C118 C117 111.2(3) . . ?
C119 C118 H11P 109.4 . . ?
C117 C118 H11P 109.4 . . ?
C119 C118 H11Q 109.4 . . ?
C117 C118 H11Q 109.4 . . ?
H11P C118 H11Q 108.0 . . ?
C118 C119 C114 112.0(2) . . ?
C118 C119 H11R 109.2 . . ?
C114 C119 H11R 109.2 . . ?
C118 C119 H11S 109.2 . . ?
C114 C119 H11S 109.2 . . ?
H11R C119 H11S 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.15
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_compound8
_database_code_depnum_ccdc_archive 'CCDC 1589246'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H81 N3 Si2 Sr'
_chemical_formula_weight         1036.12

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9440(3)
_cell_length_b                   23.9840(6)
_cell_length_c                   20.6946(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.1470(10)
_cell_angle_gamma                90.00
_cell_volume                     5748.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      24.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            115948
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11289
_reflns_number_gt                8070
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0369P)²+4.9057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11289
_refine_ls_number_parameters     641
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 1.07362(2) 0.432440(11) 0.265257(12) 0.01891(8) Uani 1 1 d . . .
Si1 Si 1.25212(7) 0.49071(4) 0.42339(4) 0.0241(2) Uani 1 1 d . . .
N1 N 1.1299(2) 0.49417(10) 0.36166(11) 0.0208(5) Uani 1 1 d . . .
C1 C 1.3850(3) 0.50343(14) 0.39204(15) 0.0318(8) Uani 1 1 d . . .
H1A H 1.3921 0.4741 0.3603 0.048 Uiso 1 1 calc R . .
H1B H 1.4533 0.5031 0.4296 0.048 Uiso 1 1 calc R . .
H1C H 1.3788 0.5398 0.3698 0.048 Uiso 1 1 calc R . .
Si2 Si 1.02950(7) 0.54452(3) 0.34683(4) 0.02265(19) Uani 1 1 d . . .
N2 N 1.08394(19) 0.32917(9) 0.27081(10) 0.0156(5) Uani 1 1 d . . .
C2 C 1.2706(3) 0.42035(15) 0.46366(16) 0.0420(9) Uani 1 1 d . . .
H2A H 1.2110 0.4147 0.4882 0.063 Uiso 1 1 calc R . .
H2B H 1.3471 0.4180 0.4946 0.063 Uiso 1 1 calc R . .
H2C H 1.2636 0.3915 0.4293 0.063 Uiso 1 1 calc R . .
N3 N 0.94673(19) 0.36122(9) 0.18581(10) 0.0154(5) Uani 1 1 d . . .
C3 C 1.2624(3) 0.54329(17) 0.49191(17) 0.0496(10) Uani 1 1 d . . .
H3A H 1.2544 0.5809 0.4729 0.074 Uiso 1 1 calc R . .
H3B H 1.3376 0.5398 0.5239 0.074 Uiso 1 1 calc R . .
H3C H 1.2008 0.5365 0.5147 0.074 Uiso 1 1 calc R . .
C4 C 1.0817(3) 0.61357(13) 0.32320(18) 0.0388(9) Uani 1 1 d . . .
H4A H 1.1371 0.6295 0.3617 0.058 Uiso 1 1 calc R . .
H4B H 1.0160 0.6390 0.3090 0.058 Uiso 1 1 calc R . .
H4C H 1.1194 0.6083 0.2865 0.058 Uiso 1 1 calc R . .
C5 C 0.9102(3) 0.52420(14) 0.27121(15) 0.0306(8) Uani 1 1 d . . .
H5A H 0.9412 0.5233 0.2315 0.046 Uiso 1 1 calc R . .
H5B H 0.8475 0.5516 0.2648 0.046 Uiso 1 1 calc R . .
H5C H 0.8804 0.4872 0.2784 0.046 Uiso 1 1 calc R . .
C6 C 0.9528(3) 0.55699(15) 0.41404(17) 0.0401(9) Uani 1 1 d . . .
H6A H 0.9218 0.5217 0.4260 0.060 Uiso 1 1 calc R . .
H6B H 0.8893 0.5834 0.3982 0.060 Uiso 1 1 calc R . .
H6C H 1.0070 0.5725 0.4533 0.060 Uiso 1 1 calc R . .
C7 C 1.0053(2) 0.31649(11) 0.21417(12) 0.0143(6) Uani 1 1 d . . .
C8 C 0.9879(2) 0.25582(11) 0.18679(13) 0.0175(6) Uani 1 1 d . . .
C9 C 0.9329(3) 0.21999(11) 0.23266(14) 0.0220(6) Uani 1 1 d . . .
H9A H 0.9815 0.2217 0.2788 0.026 Uiso 1 1 calc R . .
H9B H 0.8558 0.2352 0.2327 0.026 Uiso 1 1 calc R . .
C10 C 1.1060(2) 0.23030(12) 0.18538(14) 0.0239(7) Uani 1 1 d . . .
H10A H 1.1413 0.2523 0.1551 0.029 Uiso 1 1 calc R . .
H10B H 1.1582 0.2320 0.2306 0.029 Uiso 1 1 calc R . .
C11 C 0.9095(3) 0.25140(11) 0.11545(13) 0.0203(6) Uani 1 1 d . . .
H11A H 0.8324 0.2669 0.1147 0.024 Uiso 1 1 calc R . .
H11B H 0.9431 0.2736 0.0845 0.024 Uiso 1 1 calc R . .
C12 C 0.9205(3) 0.15884(12) 0.20920(15) 0.0274(7) Uani 1 1 d . . .
H12 H 0.8857 0.1363 0.2400 0.033 Uiso 1 1 calc R . .
C13 C 1.0397(3) 0.13597(13) 0.20957(16) 0.0332(8) Uani 1 1 d . . .
H13A H 1.0333 0.0963 0.1958 0.040 Uiso 1 1 calc R . .
H13B H 1.0903 0.1382 0.2552 0.040 Uiso 1 1 calc R . .
C14 C 1.0925(3) 0.16961(13) 0.16174(15) 0.0295(8) Uani 1 1 d . . .
H14 H 1.1702 0.1540 0.1619 0.035 Uiso 1 1 calc R . .
C15 C 1.0153(3) 0.16676(13) 0.09095(15) 0.0311(8) Uani 1 1 d . . .
H15A H 1.0497 0.1888 0.0603 0.037 Uiso 1 1 calc R . .
H15B H 1.0076 0.1276 0.0752 0.037 Uiso 1 1 calc R . .
C16 C 0.8967(3) 0.19029(12) 0.09196(14) 0.0252(7) Uani 1 1 d . . .
H16 H 0.8453 0.1887 0.0459 0.030 Uiso 1 1 calc R . .
C17 C 0.8435(3) 0.15560(12) 0.13849(15) 0.0286(7) Uani 1 1 d . . .
H17A H 0.8359 0.1163 0.1233 0.034 Uiso 1 1 calc R . .
H17B H 0.7655 0.1699 0.1379 0.034 Uiso 1 1 calc R . .
C18 C 1.1375(2) 0.29445(11) 0.32512(13) 0.0171(6) Uani 1 1 d . . .
C19 C 1.2554(2) 0.27982(12) 0.33498(13) 0.0213(7) Uani 1 1 d . . .
C20 C 1.3076(3) 0.24990(12) 0.39227(14) 0.0278(7) Uani 1 1 d . . .
H20 H 1.3857 0.2386 0.3986 0.033 Uiso 1 1 calc R . .
C21 C 1.2497(3) 0.23635(13) 0.43970(15) 0.0322(8) Uani 1 1 d . . .
H21 H 1.2869 0.2153 0.4778 0.039 Uiso 1 1 calc R . .
C22 C 1.1366(3) 0.25363(13) 0.43148(14) 0.0289(8) Uani 1 1 d . . .
H22 H 1.0974 0.2455 0.4652 0.035 Uiso 1 1 calc R . .
C23 C 1.0791(3) 0.28266(12) 0.37505(13) 0.0212(7) Uani 1 1 d . . .
C24 C 0.9574(3) 0.30415(13) 0.36994(14) 0.0261(7) Uani 1 1 d . . .
H24 H 0.9235 0.3147 0.3224 0.031 Uiso 1 1 calc R . .
C25 C 0.8778(3) 0.26113(15) 0.38974(16) 0.0405(9) Uani 1 1 d . . .
H25A H 0.8775 0.2271 0.3636 0.061 Uiso 1 1 calc R . .
H25B H 0.7992 0.2762 0.3811 0.061 Uiso 1 1 calc R . .
H25C H 0.9054 0.2525 0.4373 0.061 Uiso 1 1 calc R . .
C26 C 0.9630(3) 0.35706(14) 0.41240(16) 0.0372(8) Uani 1 1 d . . .
H26A H 0.9974 0.3481 0.4592 0.056 Uiso 1 1 calc R . .
H26B H 0.8849 0.3717 0.4078 0.056 Uiso 1 1 calc R . .
H26C H 1.0104 0.3852 0.3972 0.056 Uiso 1 1 calc R . .
C27 C 1.3260(2) 0.29829(13) 0.28742(14) 0.0251(7) Uani 1 1 d . . .
H27 H 1.2707 0.3100 0.2451 0.030 Uiso 1 1 calc R . .
C28 C 1.3978(3) 0.34927(15) 0.31568(17) 0.0417(9) Uani 1 1 d . . .
H28A H 1.3467 0.3791 0.3236 0.063 Uiso 1 1 calc R . .
H28B H 1.4409 0.3621 0.2838 0.063 Uiso 1 1 calc R . .
H28C H 1.4521 0.3393 0.3578 0.063 Uiso 1 1 calc R . .
C29 C 1.4037(3) 0.25249(16) 0.26982(17) 0.0433(9) Uani 1 1 d . . .
H29A H 1.4642 0.2429 0.3095 0.065 Uiso 1 1 calc R . .
H29B H 1.4391 0.2660 0.2348 0.065 Uiso 1 1 calc R . .
H29C H 1.3571 0.2193 0.2539 0.065 Uiso 1 1 calc R . .
C30 C 0.8755(2) 0.37043(11) 0.12153(12) 0.0147(6) Uani 1 1 d . . .
C31 C 0.9247(2) 0.38638(11) 0.06899(13) 0.0181(6) Uani 1 1 d . . .
C32 C 0.8540(3) 0.40515(13) 0.00899(13) 0.0241(7) Uani 1 1 d . . .
H32 H 0.8884 0.4158 -0.0260 0.029 Uiso 1 1 calc R . .
C33 C 0.7350(3) 0.40870(14) -0.00111(14) 0.0283(7) Uani 1 1 d . . .
C34 C 0.6883(3) 0.39184(13) 0.05028(13) 0.0242(7) Uani 1 1 d . . .
H34 H 0.6068 0.3931 0.0438 0.029 Uiso 1 1 calc R . .
C35 C 0.7545(2) 0.37306(11) 0.11105(12) 0.0170(6) Uani 1 1 d . . .
C36 C 1.0556(2) 0.38377(12) 0.08003(13) 0.0195(6) Uani 1 1 d . . .
H36 H 1.0810 0.3483 0.1047 0.023 Uiso 1 1 calc R . .
C37 C 1.1158(2) 0.43088(13) 0.12463(13) 0.0203(6) Uani 1 1 d . . .
C38 C 1.2264(2) 0.42294(14) 0.16575(13) 0.0256(7) Uani 1 1 d . . .
H38 H 1.2636 0.3879 0.1662 0.031 Uiso 1 1 calc R . .
C39 C 1.2828(3) 0.46615(15) 0.20625(14) 0.0308(8) Uani 1 1 d . . .
H39 H 1.3583 0.4604 0.2336 0.037 Uiso 1 1 calc R . .
C40 C 1.2290(3) 0.51747(14) 0.20674(15) 0.0315(8) Uani 1 1 d . . .
H40 H 1.2664 0.5465 0.2352 0.038 Uiso 1 1 calc R . .
C41 C 1.1206(3) 0.52588(13) 0.16552(14) 0.0299(8) Uani 1 1 d . . .
H41 H 1.0842 0.5612 0.1646 0.036 Uiso 1 1 calc R . .
C42 C 1.0645(3) 0.48290(12) 0.12534(13) 0.0241(7) Uani 1 1 d . . .
H42 H 0.9894 0.4892 0.0977 0.029 Uiso 1 1 calc R . .
C43 C 1.0951(2) 0.38045(13) 0.01529(13) 0.0228(7) Uani 1 1 d . . .
C44 C 1.0896(3) 0.32917(15) -0.01706(15) 0.0326(8) Uani 1 1 d . . .
H44 H 1.0596 0.2976 0.0008 0.039 Uiso 1 1 calc R . .
C45 C 1.1274(3) 0.32377(18) -0.07512(16) 0.0432(10) Uani 1 1 d . . .
H45 H 1.1237 0.2886 -0.0966 0.052 Uiso 1 1 calc R . .
C46 C 1.1703(3) 0.36925(18) -0.10154(16) 0.0453(10) Uani 1 1 d . . .
H46 H 1.1963 0.3654 -0.1412 0.054 Uiso 1 1 calc R . .
C47 C 1.1756(3) 0.41995(17) -0.07087(16) 0.0431(10) Uani 1 1 d . . .
H47 H 1.2046 0.4514 -0.0894 0.052 Uiso 1 1 calc R . .
C48 C 1.1382(3) 0.42558(14) -0.01214(14) 0.0326(8) Uani 1 1 d . . .
H48 H 1.1426 0.4609 0.0091 0.039 Uiso 1 1 calc R . .
C49 C 0.6610(3) 0.43052(15) -0.06655(15) 0.0470(11) Uani 1 1 d D . .
H49 H 0.7130 0.4379 -0.0968 0.056 Uiso 1 1 calc R . .
C52 C 0.6974(2) 0.35433(12) 0.16590(13) 0.0182(6) Uani 1 1 d . . .
H52 H 0.7512 0.3270 0.1942 0.022 Uiso 1 1 calc R . .
C53 C 0.5848(2) 0.32316(12) 0.13681(13) 0.0201(6) Uani 1 1 d . . .
C54 C 0.5889(3) 0.26620(13) 0.12532(14) 0.0263(7) Uani 1 1 d . . .
H54 H 0.6606 0.2472 0.1387 0.032 Uiso 1 1 calc R . .
C55 C 0.4904(3) 0.23644(14) 0.09465(15) 0.0317(8) Uani 1 1 d . . .
H55 H 0.4953 0.1975 0.0873 0.038 Uiso 1 1 calc R . .
C56 C 0.3861(3) 0.26323(15) 0.07494(15) 0.0333(8) Uani 1 1 d . . .
H56 H 0.3186 0.2431 0.0538 0.040 Uiso 1 1 calc R . .
C57 C 0.3806(3) 0.31961(15) 0.08619(16) 0.0365(8) Uani 1 1 d . . .
H57 H 0.3088 0.3385 0.0724 0.044 Uiso 1 1 calc R . .
C58 C 0.4786(3) 0.34904(13) 0.11733(14) 0.0279(7) Uani 1 1 d . . .
H58 H 0.4727 0.3878 0.1255 0.033 Uiso 1 1 calc R . .
C59 C 0.6795(2) 0.40134(12) 0.21185(13) 0.0198(6) Uani 1 1 d . . .
C60 C 0.6883(3) 0.38934(14) 0.27881(14) 0.0288(7) Uani 1 1 d . . .
H60 H 0.7110 0.3530 0.2952 0.035 Uiso 1 1 calc R . .
C61 C 0.6647(3) 0.42927(15) 0.32184(16) 0.0362(8) Uani 1 1 d . . .
H61 H 0.6723 0.4204 0.3674 0.043 Uiso 1 1 calc R . .
C62 C 0.6304(3) 0.48178(15) 0.29855(17) 0.0379(9) Uani 1 1 d . . .
H62 H 0.6132 0.5092 0.3278 0.045 Uiso 1 1 calc R . .
C63 C 0.6211(3) 0.49444(14) 0.23273(17) 0.0337(8) Uani 1 1 d . . .
H63 H 0.5969 0.5306 0.2165 0.040 Uiso 1 1 calc R . .
C64 C 0.6470(2) 0.45469(10) 0.18968(12) 0.0251(7) Uani 1 1 d . . .
H64 H 0.6422 0.4643 0.1445 0.030 Uiso 1 1 calc R . .
C50 C 0.6010(2) 0.48380(10) -0.05861(12) 0.0719(14) Uani 1 1 d RDU . .
H50A H 0.5296 0.4756 -0.0451 0.108 Uiso 1 1 calc R . .
H50B H 0.5824 0.5040 -0.1011 0.108 Uiso 1 1 calc R . .
H50C H 0.6515 0.5068 -0.0244 0.108 Uiso 1 1 calc R . .
C51 C 0.5713(5) 0.3897(2) -0.1006(3) 0.124(2) Uani 1 1 d DU . .
H51A H 0.5133 0.3854 -0.0747 0.186 Uiso 1 1 calc R . .
H51B H 0.6077 0.3536 -0.1042 0.186 Uiso 1 1 calc R . .
H51C H 0.5340 0.4034 -0.1453 0.186 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 N1 2.443(2) . ?
Sr1 N2 2.481(2) . ?
Sr1 N3 2.588(2) . ?
Sr1 C37 3.073(3) . ?
Sr1 C38 3.076(3) . ?
Sr1 C42 3.115(3) . ?
Sr1 C39 3.143(3) . ?
Sr1 C41 3.188(3) . ?
Sr1 C40 3.189(3) . ?
Si1 N1 1.690(2) . ?
Si1 C2 1.871(3) . ?
Si1 C3 1.879(3) . ?
Si1 C1 1.880(3) . ?
N1 Si2 1.677(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Si2 C6 1.867(3) . ?
Si2 C4 1.876(3) . ?
Si2 C5 1.905(3) . ?
N2 C7 1.346(3) . ?
N2 C18 1.419(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C7 1.336(3) . ?
N3 C30 1.410(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.557(4) . ?
C8 C9 1.541(4) . ?
C8 C10 1.545(4) . ?
C8 C11 1.547(4) . ?
C9 C12 1.541(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C14 1.532(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.540(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.525(4) . ?
C12 C17 1.528(4) . ?
C12 H12 1.0000 . ?
C13 C14 1.527(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.530(4) . ?
C14 H14 1.0000 . ?
C15 C16 1.530(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.524(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.409(4) . ?
C18 C19 1.417(4) . ?
C19 C20 1.396(4) . ?
C19 C27 1.510(4) . ?
C20 C21 1.370(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.521(4) . ?
C24 C25 1.526(4) . ?
C24 C26 1.536(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(4) . ?
C27 C29 1.538(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.409(4) . ?
C30 C35 1.410(4) . ?
C31 C32 1.394(4) . ?
C31 C36 1.526(4) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(4) . ?
C33 C49 1.518(4) . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C52 1.527(4) . ?
C36 C37 1.524(4) . ?
C36 C43 1.527(4) . ?
C36 H36 1.0000 . ?
C37 C42 1.392(4) . ?
C37 C38 1.398(4) . ?
C38 C39 1.398(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.379(4) . ?
C43 C44 1.394(4) . ?
C44 C45 1.389(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.400(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.494(4) . ?
C49 C51 1.494(4) . ?
C49 H49 1.0000 . ?
C52 C59 1.523(4) . ?
C52 C53 1.528(4) . ?
C52 H52 1.0000 . ?
C53 C58 1.381(4) . ?
C53 C54 1.390(4) . ?
C54 C55 1.389(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.372(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.376(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.383(4) . ?
C59 C60 1.394(4) . ?
C60 C61 1.383(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.375(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.373(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(4) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

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 Sr1 N2 124.50(7) . . ?
N1 Sr1 N3 156.96(7) . . ?
N2 Sr1 N3 52.08(7) . . ?
N1 Sr1 C37 134.80(8) . . ?
N2 Sr1 C37 90.80(7) . . ?
N3 Sr1 C37 66.20(7) . . ?
N1 Sr1 C38 120.11(8) . . ?
N2 Sr1 C38 85.77(8) . . ?
N3 Sr1 C38 82.93(7) . . ?
C37 Sr1 C38 26.29(7) . . ?
N1 Sr1 C42 117.62(8) . . ?
N2 Sr1 C42 114.89(7) . . ?
N3 Sr1 C42 77.52(7) . . ?
C37 Sr1 C42 25.99(7) . . ?
C38 Sr1 C42 45.44(8) . . ?
N1 Sr1 C39 94.30(8) . . ?
N2 Sr1 C39 103.86(8) . . ?
N3 Sr1 C39 108.70(7) . . ?
C37 Sr1 C39 45.98(7) . . ?
C38 Sr1 C39 25.95(8) . . ?
C42 Sr1 C39 52.38(8) . . ?
N1 Sr1 C41 92.62(8) . . ?
N2 Sr1 C41 135.82(8) . . ?
N3 Sr1 C41 102.77(7) . . ?
C37 Sr1 C41 45.56(8) . . ?
C38 Sr1 C41 52.52(9) . . ?
C42 Sr1 C41 25.44(7) . . ?
C39 Sr1 C41 44.37(9) . . ?
N1 Sr1 C40 81.54(8) . . ?
N2 Sr1 C40 128.99(8) . . ?
N3 Sr1 C40 119.05(7) . . ?
C37 Sr1 C40 53.32(8) . . ?
C38 Sr1 C40 45.37(8) . . ?
C42 Sr1 C40 44.77(8) . . ?
C39 Sr1 C40 25.35(8) . . ?
C41 Sr1 C40 24.99(8) . . ?
N1 Si1 C2 111.54(14) . . ?
N1 Si1 C3 115.01(14) . . ?
C2 Si1 C3 106.88(18) . . ?
N1 Si1 C1 112.13(13) . . ?
C2 Si1 C1 106.38(16) . . ?
C3 Si1 C1 104.26(16) . . ?
Si2 N1 Si1 128.36(14) . . ?
Si2 N1 Sr1 104.18(10) . . ?
Si1 N1 Sr1 127.01(12) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 Si2 C6 116.00(14) . . ?
N1 Si2 C4 114.50(14) . . ?
C6 Si2 C4 107.92(16) . . ?
N1 Si2 C5 108.92(13) . . ?
C6 Si2 C5 104.38(15) . . ?
C4 Si2 C5 103.97(15) . . ?
C7 N2 C18 129.8(2) . . ?
C7 N2 Sr1 99.74(16) . . ?
C18 N2 Sr1 129.06(16) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 N3 C30 132.1(2) . . ?
C7 N3 Sr1 95.08(15) . . ?
C30 N3 Sr1 128.34(16) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 N2 112.3(2) . . ?
N3 C7 C8 125.6(2) . . ?
N2 C7 C8 122.1(2) . . ?
C9 C8 C10 108.6(2) . . ?
C9 C8 C11 107.5(2) . . ?
C10 C8 C11 107.3(2) . . ?
C9 C8 C7 109.6(2) . . ?
C10 C8 C7 109.6(2) . . ?
C11 C8 C7 114.0(2) . . ?
C12 C9 C8 111.1(2) . . ?
C12 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C12 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C14 C10 C8 110.9(2) . . ?
C14 C10 H10A 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C14 C10 H10B 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C16 C11 C8 110.9(2) . . ?
C16 C11 H11A 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C16 C11 H11B 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C17 109.2(3) . . ?
C13 C12 C9 108.9(2) . . ?
C17 C12 C9 109.8(2) . . ?
C13 C12 H12 109.6 . . ?
C17 C12 H12 109.6 . . ?
C9 C12 H12 109.6 . . ?
C12 C13 C14 109.8(2) . . ?
C12 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 C15 110.5(3) . . ?
C13 C14 C10 108.9(2) . . ?
C15 C14 C10 109.9(3) . . ?
C13 C14 H14 109.2 . . ?
C15 C14 H14 109.2 . . ?
C10 C14 H14 109.2 . . ?
C16 C15 C14 108.3(2) . . ?
C16 C15 H15A 110.0 . . ?
C14 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C17 C16 C15 109.8(3) . . ?
C17 C16 C11 110.2(2) . . ?
C15 C16 C11 109.6(2) . . ?
C17 C16 H16 109.1 . . ?
C15 C16 H16 109.1 . . ?
C11 C16 H16 109.1 . . ?
C16 C17 C12 109.3(2) . . ?
C16 C17 H17A 109.8 . . ?
C12 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C12 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C23 C18 C19 119.8(2) . . ?
C23 C18 N2 119.4(2) . . ?
C19 C18 N2 119.9(2) . . ?
C20 C19 C18 118.1(3) . . ?
C20 C19 C27 120.0(3) . . ?
C18 C19 C27 121.8(2) . . ?
C21 C20 C19 122.1(3) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 119.0(3) . . ?
C22 C23 C24 119.8(3) . . ?
C18 C23 C24 121.1(2) . . ?
C23 C24 C25 113.6(3) . . ?
C23 C24 C26 109.4(2) . . ?
C25 C24 C26 110.4(3) . . ?
C23 C24 H24 107.7 . . ?
C25 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C28 109.7(2) . . ?
C19 C27 C29 114.2(3) . . ?
C28 C27 C29 110.3(3) . . ?
C19 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C29 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 118.3(2) . . ?
C31 C30 N3 120.1(2) . . ?
C35 C30 N3 120.8(2) . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 C36 121.4(2) . . ?
C30 C31 C36 118.6(2) . . ?
C33 C32 C31 121.9(3) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 117.3(3) . . ?
C34 C33 C49 122.2(3) . . ?
C32 C33 C49 120.5(3) . . ?
C33 C34 C35 123.1(3) . . ?
C33 C34 H34 118.4 . . ?
C35 C34 H34 118.4 . . ?
C34 C35 C30 119.3(2) . . ?
C34 C35 C52 120.7(2) . . ?
C30 C35 C52 120.0(2) . . ?
C37 C36 C31 112.0(2) . . ?
C37 C36 C43 111.7(2) . . ?
C31 C36 C43 113.3(2) . . ?
C37 C36 H36 106.4 . . ?
C31 C36 H36 106.4 . . ?
C43 C36 H36 106.4 . . ?
C42 C37 C38 118.0(3) . . ?
C42 C37 C36 121.8(3) . . ?
C38 C37 C36 120.2(3) . . ?
C42 C37 Sr1 78.71(15) . . ?
C38 C37 Sr1 76.98(15) . . ?
C36 C37 Sr1 114.86(16) . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 Sr1 79.69(17) . . ?
C37 C38 Sr1 76.73(16) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
Sr1 C38 H38 114.3 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 Sr1 79.16(18) . . ?
C38 C39 Sr1 74.36(17) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
Sr1 C39 H39 117.4 . . ?
C41 C40 C39 119.4(3) . . ?
C41 C40 Sr1 77.48(18) . . ?
C39 C40 Sr1 75.49(17) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
Sr1 C40 H40 117.6 . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 Sr1 77.53(17) . . ?
C42 C41 Sr1 74.37(16) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
Sr1 C41 H41 119.2 . . ?
C41 C42 C37 121.4(3) . . ?
C41 C42 Sr1 80.20(16) . . ?
C37 C42 Sr1 75.30(15) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
Sr1 C42 H42 115.7 . . ?
C48 C43 C44 118.2(3) . . ?
C48 C43 C36 123.1(3) . . ?
C44 C43 C36 118.6(3) . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 C47 120.8(3) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C51 107.7(3) . . ?
C50 C49 C33 112.8(3) . . ?
C51 C49 C33 112.9(3) . . ?
C50 C49 H49 107.8 . . ?
C51 C49 H49 107.8 . . ?
C33 C49 H49 107.8 . . ?
C59 C52 C53 111.3(2) . . ?
C59 C52 C35 113.7(2) . . ?
C53 C52 C35 111.2(2) . . ?
C59 C52 H52 106.7 . . ?
C53 C52 H52 106.7 . . ?
C35 C52 H52 106.7 . . ?
C58 C53 C54 117.4(3) . . ?
C58 C53 C52 123.5(3) . . ?
C54 C53 C52 119.0(3) . . ?
C55 C54 C53 121.5(3) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C54 120.1(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 119.2(3) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C56 C57 C58 120.6(3) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C53 C58 C57 121.3(3) . . ?
C53 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C64 C59 C60 117.9(3) . . ?
C64 C59 C52 123.3(2) . . ?
C60 C59 C52 118.7(3) . . ?
C61 C60 C59 121.3(3) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C62 C61 C60 119.9(3) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 119.7(3) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 120.5(3) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C59 C64 C63 120.7(3) . . ?
C59 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1589244'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H73 Mg N2'
_chemical_formula_weight         834.50

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.617(2)
_cell_length_b                   13.060(3)
_cell_length_c                   18.769(4)
_cell_angle_alpha                88.61(3)
_cell_angle_beta                 78.20(3)
_cell_angle_gamma                77.65(3)
_cell_volume                     2488.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8139
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      25.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             906
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71080
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16262
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         25.20
_reflns_number_total             8139
_reflns_number_gt                6460
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

_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. 
 one half of a molecule of hexane was located in the asymmetric unit and its
 atoms found to be disordered over two sites. This disorder was modelled and 
 the carbon atoms of both disordered sets refined anisotropically.
 The low value (90.9%) for completeness of data to theta = 25.2 deg. arises 
 from hardware constraints associated with the diffractometer used at the 
 Australian Synchrotron. 
 Its minimum crystal to detector distance is 72 mm and its
 goniometer only rotates about the phi axis.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0885P)²+2.1187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8139
_refine_ls_number_parameters     599
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2128
_refine_ls_wR_factor_gt          0.2008
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C0AA C 0.2466(8) 0.5045(10) 0.0831(8) 0.065(4) Uani 0.50 1 d PD A 1
H0AA H 0.2507 0.4849 0.0336 0.097 Uiso 0.50 1 calc PR A 1
H0AB H 0.1672 0.5559 0.1001 0.097 Uiso 0.50 1 calc PR A 1
H0AC H 0.2471 0.4438 0.1130 0.097 Uiso 0.50 1 calc PR A 1
Mg1 Mg 0.82675(8) 0.11969(8) 0.22762(5) 0.0283(3) Uani 1 1 d . . .
N1 N 0.7078(2) 0.25472(18) 0.28032(12) 0.0230(5) Uani 1 1 d . . .
C1 C 0.9766(3) -0.0163(2) 0.20764(15) 0.0293(6) Uani 1 1 d . . .
H1A H 1.0603 0.0052 0.1983 0.035 Uiso 1 1 calc R . .
H1B H 0.9720 -0.0561 0.2521 0.035 Uiso 1 1 calc R . .
N2 N 0.6250(2) 0.1360(2) 0.23502(12) 0.0270(5) Uani 1 1 d . . .
C2 C 0.9785(3) -0.0909(3) 0.14528(16) 0.0350(7) Uani 1 1 d . . .
H2A H 0.8900 -0.1019 0.1486 0.042 Uiso 1 1 calc R . .
H2B H 1.0027 -0.0570 0.0995 0.042 Uiso 1 1 calc R . .
C3 C 1.0722(4) -0.1976(3) 0.1440(2) 0.0489(9) Uani 1 1 d . . .
H3A H 1.0762 -0.2347 0.0991 0.059 Uiso 1 1 calc R . .
H3B H 1.1599 -0.1870 0.1439 0.059 Uiso 1 1 calc R . .
C4 C 1.0316(5) -0.2654(4) 0.2083(2) 0.0719(13) Uani 1 1 d . . .
H4A H 0.9536 -0.2881 0.2033 0.108 Uiso 1 1 calc R . .
H4B H 1.0142 -0.2252 0.2527 0.108 Uiso 1 1 calc R . .
H4C H 1.1015 -0.3254 0.2094 0.108 Uiso 1 1 calc R . .
C5 C 0.5969(3) 0.2283(2) 0.27103(13) 0.0233(6) Uani 1 1 d . . .
C6 C 0.4552(3) 0.2932(2) 0.29740(15) 0.0275(6) Uani 1 1 d . . .
C7 C 0.3803(3) 0.2333(3) 0.35713(19) 0.0419(8) Uani 1 1 d . . .
H7A H 0.3758 0.1671 0.3377 0.063 Uiso 1 1 calc R . .
H7B H 0.2928 0.2738 0.3741 0.063 Uiso 1 1 calc R . .
H7C H 0.4256 0.2215 0.3969 0.063 Uiso 1 1 calc R . .
C8 C 0.3842(3) 0.3113(3) 0.23378(19) 0.0491(10) Uani 1 1 d . . .
H8A H 0.4336 0.3456 0.1955 0.074 Uiso 1 1 calc R . .
H8B H 0.2980 0.3546 0.2498 0.074 Uiso 1 1 calc R . .
H8C H 0.3763 0.2452 0.2160 0.074 Uiso 1 1 calc R . .
C9 C 0.4503(3) 0.4005(2) 0.32959(17) 0.0327(7) Uani 1 1 d . . .
H9A H 0.4929 0.3917 0.3705 0.049 Uiso 1 1 calc R . .
H9B H 0.3602 0.4364 0.3452 0.049 Uiso 1 1 calc R . .
H9C H 0.4949 0.4408 0.2933 0.049 Uiso 1 1 calc R . .
C10 C 0.7317(2) 0.3460(2) 0.30944(14) 0.0212(6) Uani 1 1 d . . .
C11 C 0.7674(2) 0.4246(2) 0.26290(14) 0.0224(6) Uani 1 1 d . . .
C12 C 0.8133(3) 0.5059(2) 0.28978(14) 0.0240(6) Uani 1 1 d . . .
H12 H 0.8369 0.5581 0.2586 0.029 Uiso 1 1 calc R . .
C13 C 0.8242(3) 0.5098(2) 0.36192(14) 0.0249(6) Uani 1 1 d . . .
C14 C 0.7878(2) 0.4316(2) 0.40749(14) 0.0224(6) Uani 1 1 d . . .
H14 H 0.7928 0.4347 0.4563 0.027 Uiso 1 1 calc R . .
C15 C 0.7440(2) 0.3488(2) 0.38277(14) 0.0210(6) Uani 1 1 d . . .
C16 C 0.7255(3) 0.2545(2) 0.42957(14) 0.0237(6) Uani 1 1 d . . .
H16 H 0.6497 0.2314 0.4182 0.028 Uiso 1 1 calc R . .
C17 C 0.8441(3) 0.1638(2) 0.40871(14) 0.0241(6) Uani 1 1 d . . .
C18 C 0.8316(3) 0.0624(2) 0.42776(15) 0.0285(6) Uani 1 1 d . . .
H18 H 0.7496 0.0501 0.4498 0.034 Uiso 1 1 calc R . .
C19 C 0.9401(3) -0.0207(2) 0.41426(16) 0.0333(7) Uani 1 1 d . . .
H19 H 0.9304 -0.0880 0.4279 0.040 Uiso 1 1 calc R . .
C20 C 1.0624(3) -0.0041(3) 0.38071(16) 0.0326(7) Uani 1 1 d . . .
H20 H 1.1352 -0.0597 0.3723 0.039 Uiso 1 1 calc R . .
C21 C 1.0756(3) 0.0953(3) 0.35991(17) 0.0343(7) Uani 1 1 d . . .
H21 H 1.1572 0.1066 0.3361 0.041 Uiso 1 1 calc R . .
C22 C 0.9680(3) 0.1791(2) 0.37409(16) 0.0313(7) Uani 1 1 d . . .
H22 H 0.9786 0.2461 0.3604 0.038 Uiso 1 1 calc R . .
C23 C 0.6926(3) 0.2803(2) 0.51095(14) 0.0228(6) Uani 1 1 d . . .
C24 C 0.5668(3) 0.3336(2) 0.54313(16) 0.0320(7) Uani 1 1 d . . .
H24 H 0.5046 0.3548 0.5144 0.038 Uiso 1 1 calc R . .
C25 C 0.5320(3) 0.3558(3) 0.61711(17) 0.0372(7) Uani 1 1 d . . .
H25 H 0.4467 0.3902 0.6379 0.045 Uiso 1 1 calc R . .
C26 C 0.6253(3) 0.3266(2) 0.66018(16) 0.0340(7) Uani 1 1 d . . .
H26 H 0.6028 0.3415 0.7099 0.041 Uiso 1 1 calc R . .
C27 C 0.7507(3) 0.2757(2) 0.62902(15) 0.0317(7) Uani 1 1 d . . .
H27 H 0.8134 0.2565 0.6578 0.038 Uiso 1 1 calc R . .
C28 C 0.7849(3) 0.2524(2) 0.55478(15) 0.0269(6) Uani 1 1 d . . .
H28 H 0.8703 0.2178 0.5342 0.032 Uiso 1 1 calc R . .
C29 C 0.7701(3) 0.4135(2) 0.18168(14) 0.0253(6) Uani 1 1 d . . .
H29 H 0.6885 0.3925 0.1777 0.030 Uiso 1 1 calc R . .
C30 C 0.8837(3) 0.3245(2) 0.14790(14) 0.0252(6) Uani 1 1 d . . .
C31 C 0.8706(3) 0.2611(2) 0.09245(14) 0.0292(6) Uani 1 1 d . . .
H31 H 0.7915 0.2726 0.0765 0.035 Uiso 1 1 calc R . .
C32 C 0.9741(3) 0.1810(3) 0.06058(16) 0.0342(7) Uani 1 1 d . . .
H32 H 0.9643 0.1402 0.0230 0.041 Uiso 1 1 calc R . .
C33 C 1.0910(3) 0.1618(2) 0.08448(16) 0.0340(7) Uani 1 1 d . . .
H33 H 1.1598 0.1076 0.0633 0.041 Uiso 1 1 calc R . .
C34 C 1.1062(3) 0.2228(3) 0.13987(16) 0.0350(7) Uani 1 1 d . . .
H34 H 1.1851 0.2099 0.1561 0.042 Uiso 1 1 calc R . .
C35 C 1.0026(3) 0.3041(2) 0.17151(16) 0.0314(7) Uani 1 1 d . . .
H35 H 1.0133 0.3451 0.2088 0.038 Uiso 1 1 calc R . .
C36 C 0.7696(3) 0.5177(2) 0.14270(14) 0.0297(7) Uani 1 1 d . . .
C37 C 0.6582(3) 0.5978(3) 0.16003(17) 0.0441(9) Uani 1 1 d . . .
H37 H 0.5847 0.5853 0.1927 0.053 Uiso 1 1 calc R . .
C38 C 0.6540(4) 0.6961(3) 0.12962(18) 0.0505(9) Uani 1 1 d . . .
H38 H 0.5790 0.7490 0.1426 0.061 Uiso 1 1 calc R . .
C39 C 0.7608(4) 0.7150(3) 0.08041(17) 0.0435(8) Uani 1 1 d . . .
H39 H 0.7584 0.7806 0.0596 0.052 Uiso 1 1 calc R . .
C40 C 0.8718(3) 0.6360(3) 0.06198(18) 0.0419(8) Uani 1 1 d . . .
H40 H 0.9443 0.6485 0.0284 0.050 Uiso 1 1 calc R . .
C41 C 0.8763(3) 0.5380(3) 0.09319(16) 0.0351(7) Uani 1 1 d . . .
H41 H 0.9519 0.4855 0.0806 0.042 Uiso 1 1 calc R . .
C42 C 0.8883(3) 0.5927(2) 0.38745(16) 0.0323(7) Uani 1 1 d . . .
H42 H 0.8952 0.6448 0.3492 0.039 Uiso 1 1 calc R . .
C43 C 0.8080(3) 0.6497(3) 0.45695(17) 0.0396(8) Uani 1 1 d . . .
H43A H 0.7229 0.6845 0.4491 0.059 Uiso 1 1 calc R . .
H43B H 0.8526 0.7005 0.4706 0.059 Uiso 1 1 calc R . .
H43C H 0.7978 0.6001 0.4952 0.059 Uiso 1 1 calc R . .
C44 C 1.0276(3) 0.5408(3) 0.39521(19) 0.0437(9) Uani 1 1 d . . .
H44A H 1.0241 0.4854 0.4297 0.066 Uiso 1 1 calc R . .
H44B H 1.0684 0.5919 0.4120 0.066 Uiso 1 1 calc R . .
H44C H 1.0781 0.5123 0.3489 0.066 Uiso 1 1 calc R . .
C45 C 0.5380(2) 0.0735(2) 0.22073(15) 0.0276(7) Uani 1 1 d . . .
C46 C 0.5043(3) 0.0775(3) 0.15147(15) 0.0309(7) Uani 1 1 d . . .
C47 C 0.4225(3) 0.0128(3) 0.13740(17) 0.0353(7) Uani 1 1 d . . .
H47 H 0.3991 0.0151 0.0922 0.042 Uiso 1 1 calc R . .
C48 C 0.3760(3) -0.0538(3) 0.18871(19) 0.0393(8) Uani 1 1 d . . .
H48 H 0.3172 -0.0929 0.1794 0.047 Uiso 1 1 calc R . .
C49 C 0.4166(3) -0.0628(3) 0.25427(18) 0.0359(7) Uani 1 1 d . . .
H49 H 0.3893 -0.1114 0.2876 0.043 Uiso 1 1 calc R . .
C50 C 0.4981(3) -0.0001(2) 0.27140(16) 0.0314(7) Uani 1 1 d . . .
C51 C 0.5649(3) 0.1426(3) 0.09134(15) 0.0349(7) Uani 1 1 d . . .
H51 H 0.5893 0.2000 0.1144 0.042 Uiso 1 1 calc R . .
C52 C 0.4753(3) 0.1910(3) 0.03977(18) 0.0454(9) Uani 1 1 d . . .
H52A H 0.4562 0.1363 0.0132 0.068 Uiso 1 1 calc R . .
H52B H 0.5187 0.2354 0.0063 0.068 Uiso 1 1 calc R . .
H52C H 0.3947 0.2318 0.0674 0.068 Uiso 1 1 calc R . .
C53 C 0.6918(3) 0.0744(3) 0.04729(17) 0.0414(8) Uani 1 1 d . . .
H53A H 0.7512 0.0485 0.0791 0.062 Uiso 1 1 calc R . .
H53B H 0.7325 0.1156 0.0101 0.062 Uiso 1 1 calc R . .
H53C H 0.6709 0.0163 0.0251 0.062 Uiso 1 1 calc R . .
C54 C 0.5538(3) -0.0218(3) 0.34020(16) 0.0362(7) Uani 1 1 d . . .
H54 H 0.5840 0.0405 0.3517 0.043 Uiso 1 1 calc R . .
C55 C 0.4537(4) -0.0443(3) 0.40633(19) 0.0508(9) Uani 1 1 d . . .
H55A H 0.3790 0.0135 0.4150 0.076 Uiso 1 1 calc R . .
H55B H 0.4936 -0.0533 0.4482 0.076 Uiso 1 1 calc R . .
H55C H 0.4257 -0.1070 0.3973 0.076 Uiso 1 1 calc R . .
C56 C 0.6734(3) -0.1132(3) 0.3255(2) 0.0449(8) Uani 1 1 d . . .
H56A H 0.6467 -0.1751 0.3130 0.067 Uiso 1 1 calc R . .
H56B H 0.7103 -0.1256 0.3683 0.067 Uiso 1 1 calc R . .
H56C H 0.7383 -0.0964 0.2859 0.067 Uiso 1 1 calc R . .
C57 C 0.239(2) 0.497(2) 0.1045(14) 0.196(15) Uani 0.50 1 d PD B 2
H57A H 0.2086 0.4519 0.0756 0.294 Uiso 0.50 1 calc PR B 2
H57B H 0.1650 0.5457 0.1321 0.294 Uiso 0.50 1 calc PR B 2
H57C H 0.2875 0.4563 0.1371 0.294 Uiso 0.50 1 calc PR B 2
C58 C 0.3635(9) 0.5498(11) 0.0871(6) 0.069(3) Uani 0.50 1 d PD A 1
H58C H 0.3434 0.6233 0.0750 0.083 Uiso 0.50 1 calc PR A 1
H58D H 0.3748 0.5464 0.1372 0.083 Uiso 0.50 1 calc PR A 1
C58A C 0.3252(16) 0.5562(11) 0.0564(9) 0.103(5) Uani 0.50 1 d PD B 2
H58A H 0.2767 0.5966 0.0228 0.123 Uiso 0.50 1 calc PR B 2
H58B H 0.3525 0.6047 0.0854 0.123 Uiso 0.50 1 calc PR B 2
C59 C 0.4886(9) 0.5007(9) 0.04077(4) 0.065(2) Uani 0.50 1 d PD . 1
H59C H 0.5084 0.4282 0.0553 0.078 Uiso 0.50 1 calc PR . 1
H59D H 0.5550 0.5334 0.0537 0.078 Uiso 0.50 1 calc PR . 1
C59A C 0.4417(11) 0.4848(11) 0.0152(9) 0.122(6) Uani 0.50 1 d PD . 2
H59A H 0.4645 0.4274 0.0472 0.146 Uiso 0.50 1 calc PR . 2
H59B H 0.4135 0.4554 -0.0243 0.146 Uiso 0.50 1 calc PR . 2


_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
C0AA C58 1.500(9) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
Mg1 N1 2.075(3) . ?
Mg1 N2 2.083(2) . ?
Mg1 C1 2.099(3) . ?
Mg1 C5 2.529(3) . ?
N1 C5 1.340(3) . ?
N1 C10 1.415(3) . ?
C1 C2 1.535(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N2 C5 1.342(4) . ?
N2 C45 1.423(3) . ?
C2 C3 1.527(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.525(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.548(4) . ?
C6 C9 1.526(4) . ?
C6 C8 1.526(4) . ?
C6 C7 1.536(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.396(4) . ?
C10 C15 1.411(4) . ?
C11 C12 1.403(4) . ?
C11 C29 1.529(4) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(4) . ?
C13 C42 1.529(4) . ?
C14 C15 1.389(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.519(4) . ?
C16 C17 1.525(4) . ?
C16 C23 1.525(4) . ?
C16 H16 0.9800 . ?
C17 C18 1.389(4) . ?
C17 C22 1.396(4) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.387(4) . ?
C23 C28 1.391(4) . ?
C24 C25 1.383(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.527(4) . ?
C29 C36 1.528(4) . ?
C29 H29 0.9800 . ?
C30 C31 1.391(4) . ?
C30 C35 1.394(4) . ?
C31 C32 1.389(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.377(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.397(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.379(4) . ?
C36 C37 1.389(4) . ?
C37 C38 1.388(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.371(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.379(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.391(5) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.517(4) . ?
C42 C44 1.525(5) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C50 1.405(4) . ?
C45 C46 1.414(4) . ?
C46 C47 1.399(4) . ?
C46 C51 1.517(5) . ?
C47 C48 1.370(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.379(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.397(4) . ?
C49 H49 0.9300 . ?
C50 C54 1.523(4) . ?
C51 C52 1.526(5) . ?
C51 C53 1.536(4) . ?
C51 H51 0.9800 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.527(4) . ?
C54 C56 1.529(5) . ?
C54 H54 0.9800 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58A 1.473(10) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.457(12) . ?
C58 H58C 0.9700 . ?
C58 H58D 0.9700 . ?
C58A C59A 1.465(9) . ?
C58A H58A 0.9700 . ?
C58A H58B 0.9700 . ?
C59 C59 1.4997(11) 2_665 ?
C59 H59C 0.9700 . ?
C59 H59D 0.9700 . ?
C59A C59A 1.387(16) 2_665 ?
C59A H59A 0.9700 . ?
C59A H59B 0.9700 . ?

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 Mg1 N2 63.99(9) . . ?
N1 Mg1 C1 159.26(11) . . ?
N2 Mg1 C1 128.99(11) . . ?
N1 Mg1 C5 31.96(8) . . ?
N2 Mg1 C5 32.03(9) . . ?
C1 Mg1 C5 157.22(11) . . ?
C5 N1 C10 132.3(2) . . ?
C5 N1 Mg1 93.02(16) . . ?
C10 N1 Mg1 134.49(16) . . ?
C2 C1 Mg1 118.5(2) . . ?
C2 C1 H1A 107.7 . . ?
Mg1 C1 H1A 107.7 . . ?
C2 C1 H1B 107.7 . . ?
Mg1 C1 H1B 107.7 . . ?
H1A C1 H1B 107.1 . . ?
C5 N2 C45 129.2(2) . . ?
C5 N2 Mg1 92.60(16) . . ?
C45 N2 Mg1 137.55(19) . . ?
C3 C2 C1 115.1(3) . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 113.3(3) . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 N2 110.4(2) . . ?
N1 C5 C6 125.9(2) . . ?
N2 C5 C6 123.7(2) . . ?
N1 C5 Mg1 55.03(14) . . ?
N2 C5 Mg1 55.37(14) . . ?
C6 C5 Mg1 179.06(19) . . ?
C9 C6 C8 107.4(3) . . ?
C9 C6 C7 107.2(2) . . ?
C8 C6 C7 109.6(3) . . ?
C9 C6 C5 113.5(2) . . ?
C8 C6 C5 109.8(2) . . ?
C7 C6 C5 109.2(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.4(2) . . ?
C11 C10 N1 119.7(2) . . ?
C15 C10 N1 119.8(2) . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 C29 118.9(2) . . ?
C12 C11 C29 121.1(2) . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 C42 121.5(2) . . ?
C12 C13 C42 119.8(3) . . ?
C13 C14 C15 122.1(2) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C10 119.1(2) . . ?
C14 C15 C16 121.8(2) . . ?
C10 C15 C16 118.7(2) . . ?
C15 C16 C17 110.6(2) . . ?
C15 C16 C23 113.1(2) . . ?
C17 C16 C23 112.4(2) . . ?
C15 C16 H16 106.8 . . ?
C17 C16 H16 106.8 . . ?
C23 C16 H16 106.8 . . ?
C18 C17 C22 118.0(3) . . ?
C18 C17 C16 119.5(2) . . ?
C22 C17 C16 122.4(2) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C28 118.2(2) . . ?
C24 C23 C16 119.7(2) . . ?
C28 C23 C16 122.2(2) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C30 C29 C36 114.1(2) . . ?
C30 C29 C11 109.8(2) . . ?
C36 C29 C11 112.0(2) . . ?
C30 C29 H29 106.8 . . ?
C36 C29 H29 106.8 . . ?
C11 C29 H29 106.8 . . ?
C31 C30 C35 118.2(3) . . ?
C31 C30 C29 120.5(2) . . ?
C35 C30 C29 121.3(2) . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 120.8(3) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C41 C36 C37 118.0(3) . . ?
C41 C36 C29 123.4(3) . . ?
C37 C36 C29 118.6(3) . . ?
C38 C37 C36 121.4(3) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 119.5(3) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C41 120.5(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 120.6(3) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C44 112.0(3) . . ?
C43 C42 C13 112.9(2) . . ?
C44 C42 C13 108.7(3) . . ?
C43 C42 H42 107.7 . . ?
C44 C42 H42 107.7 . . ?
C13 C42 H42 107.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 119.9(2) . . ?
C50 C45 N2 120.5(3) . . ?
C46 C45 N2 119.2(3) . . ?
C47 C46 C45 118.5(3) . . ?
C47 C46 C51 120.3(3) . . ?
C45 C46 C51 121.0(2) . . ?
C48 C47 C46 121.5(3) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C49 119.8(3) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 121.2(3) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C49 C50 C45 118.9(3) . . ?
C49 C50 C54 119.1(3) . . ?
C45 C50 C54 121.6(2) . . ?
C46 C51 C52 115.2(2) . . ?
C46 C51 C53 108.8(3) . . ?
C52 C51 C53 109.4(2) . . ?
C46 C51 H51 107.7 . . ?
C52 C51 H51 107.7 . . ?
C53 C51 H51 107.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 C55 113.8(3) . . ?
C50 C54 C56 109.3(3) . . ?
C55 C54 C56 110.1(3) . . ?
C50 C54 H54 107.8 . . ?
C55 C54 H54 107.8 . . ?
C56 C54 H54 107.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58A C57 H57A 109.5 . . ?
C58A C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58A C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C0AA 116.9(9) . . ?
C59 C58 H58C 108.1 . . ?
C0AA C58 H58C 108.1 . . ?
C59 C58 H58D 108.1 . . ?
C0AA C58 H58D 108.1 . . ?
H58C C58 H58D 107.3 . . ?
C59A C58A C57 110.8(14) . . ?
C59A C58A H58A 109.5 . . ?
C57 C58A H58A 109.5 . . ?
C59A C58A H58B 109.5 . . ?
C57 C58A H58B 109.5 . . ?
H58A C58A H58B 108.1 . . ?
C58 C59 C59 123.0(9) . 2_665 ?
C58 C59 H59C 106.6 . . ?
C59 C59 H59C 106.6 2_665 . ?
C58 C59 H59D 106.6 . . ?
C59 C59 H59D 106.6 2_665 . ?
H59C C59 H59D 106.5 . . ?
C59A C59A C58A 123.7(15) 2_665 . ?
C59A C59A H59A 106.4 2_665 . ?
C58A C59A H59A 106.4 . . ?
C59A C59A H59B 106.4 2_665 . ?
C58A C59A H59B 106.4 . . ?
H59A C59A H59B 106.5 . . ?

_diffrn_measured_fraction_theta_max 0.909
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.909
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.063

# start Validation Reply Form
_vrf_PLAT029_compound5           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.909 Why?
RESPONSE:  The low value (90.9%) for completeness of data to theta = 25.2 deg. 
 arises from hardware constraints associated with the diffractometer used at the 
 Australian Synchrotron. 
 Its minimum crystal to detector distance is 72 mm and its
 goniometer only rotates about the phi axis.
;
####################################################################### 
# 
# 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_compound4S
_database_code_depnum_ccdc_archive 'CCDC 1589243'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H79 K N2'
_chemical_formula_weight         1011.47

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'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.0746(5)
_cell_length_b                   14.6742(6)
_cell_length_c                   19.4655(8)
_cell_angle_alpha                100.224(2)
_cell_angle_beta                 99.400(2)
_cell_angle_gamma                108.468(2)
_cell_volume                     2870.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11357
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.18

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39562
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         26.18
_reflns_number_total             11357
_reflns_number_gt                7472
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
 Two molecules of toluene of crystallisation were refined in the asymmetric
 unit with their carbon atoms set as anisotropic.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0679P)²+0.7627P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11357
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1507
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.00329(5) -0.04755(3) 0.24681(3) 0.02444(15) Uani 1 1 d . . .
N1 N 0.22887(17) 0.11327(12) 0.28755(9) 0.0200(4) Uani 1 1 d . . .
C1 C 0.3519(2) 0.11312(15) 0.29531(11) 0.0192(5) Uani 1 1 d . . .
N2 N 0.37704(17) 0.03050(13) 0.28409(10) 0.0242(4) Uani 1 1 d . . .
C2 C 0.2769(2) -0.06237(16) 0.26155(12) 0.0243(5) Uani 1 1 d . . .
C3 C 0.2392(2) -0.11777(16) 0.31248(13) 0.0261(5) Uani 1 1 d . . .
C4 C 0.1379(2) -0.21020(17) 0.28819(14) 0.0331(6) Uani 1 1 d . . .
H4 H 0.1095 -0.2465 0.3220 0.040 Uiso 1 1 calc R . .
C5 C 0.0781(2) -0.25011(18) 0.21575(14) 0.0374(6) Uani 1 1 d . . .
H5 H 0.0065 -0.3114 0.2006 0.045 Uiso 1 1 calc R . .
C6 C 0.1231(2) -0.20031(17) 0.16595(14) 0.0330(6) Uani 1 1 d . . .
H6 H 0.0852 -0.2300 0.1163 0.040 Uiso 1 1 calc R . .
C7 C 0.2231(2) -0.10734(17) 0.18666(13) 0.0262(5) Uani 1 1 d . . .
C8 C 0.2812(2) -0.05652(17) 0.13195(13) 0.0289(5) Uani 1 1 d . . .
H8 H 0.2821 0.0129 0.1432 0.035 Uiso 1 1 calc R . .
C9 C 0.2040(3) -0.10639(19) 0.05397(13) 0.0383(6) Uani 1 1 d . . .
H9A H 0.2120 -0.1713 0.0395 0.058 Uiso 1 1 calc R . .
H9B H 0.2392 -0.0647 0.0225 0.058 Uiso 1 1 calc R . .
H9C H 0.1115 -0.1150 0.0501 0.058 Uiso 1 1 calc R . .
C10 C 0.4230(2) -0.05158(19) 0.13720(14) 0.0342(6) Uani 1 1 d . . .
H10A H 0.4736 -0.0216 0.1869 0.051 Uiso 1 1 calc R . .
H10B H 0.4620 -0.0113 0.1059 0.051 Uiso 1 1 calc R . .
H10C H 0.4239 -0.1187 0.1221 0.051 Uiso 1 1 calc R . .
C11 C 0.3154(2) -0.07959(17) 0.38992(12) 0.0287(5) Uani 1 1 d . . .
H11 H 0.3262 -0.0082 0.4057 0.034 Uiso 1 1 calc R . .
C12 C 0.2505(3) -0.13406(18) 0.44209(14) 0.0369(6) Uani 1 1 d . . .
H12A H 0.1598 -0.1366 0.4356 0.055 Uiso 1 1 calc R . .
H12B H 0.2988 -0.0988 0.4915 0.055 Uiso 1 1 calc R . .
H12C H 0.2515 -0.2016 0.4325 0.055 Uiso 1 1 calc R . .
C13 C 0.4528(2) -0.0859(2) 0.39527(14) 0.0361(6) Uani 1 1 d . . .
H13A H 0.4445 -0.1550 0.3778 0.054 Uiso 1 1 calc R . .
H13B H 0.5025 -0.0612 0.4454 0.054 Uiso 1 1 calc R . .
H13C H 0.4989 -0.0456 0.3659 0.054 Uiso 1 1 calc R . .
C14 C 0.20355(19) 0.20233(15) 0.29955(11) 0.0185(5) Uani 1 1 d . . .
C15 C 0.1758(2) 0.24480(15) 0.24169(11) 0.0202(5) Uani 1 1 d . . .
C16 C 0.1675(2) 0.33847(16) 0.25529(12) 0.0227(5) Uani 1 1 d . . .
H16 H 0.1534 0.3676 0.2163 0.027 Uiso 1 1 calc R . .
C17 C 0.1792(2) 0.39106(16) 0.32459(12) 0.0223(5) Uani 1 1 d . . .
C18 C 0.1859(2) 0.34167(16) 0.37934(12) 0.0225(5) Uani 1 1 d . . .
H18 H 0.1859 0.3735 0.4263 0.027 Uiso 1 1 calc R . .
C19 C 0.1927(2) 0.24745(15) 0.36738(11) 0.0191(5) Uani 1 1 d . . .
C20 C 0.1801(2) 0.18693(15) 0.42371(11) 0.0208(5) Uani 1 1 d . . .
H20 H 0.2501 0.1574 0.4248 0.025 Uiso 1 1 calc R . .
C21 C 0.0487(2) 0.10117(16) 0.40017(11) 0.0207(5) Uani 1 1 d . . .
C22 C -0.0641(2) 0.10944(17) 0.36265(12) 0.0257(5) Uani 1 1 d . . .
H22 H -0.0598 0.1699 0.3501 0.031 Uiso 1 1 calc R . .
C23 C -0.1830(2) 0.03041(18) 0.34325(13) 0.0305(6) Uani 1 1 d . . .
H23 H -0.2592 0.0378 0.3184 0.037 Uiso 1 1 calc R . .
C24 C -0.1912(2) -0.05869(17) 0.35983(13) 0.0299(6) Uani 1 1 d . . .
H24 H -0.2722 -0.1128 0.3459 0.036 Uiso 1 1 calc R . .
C25 C -0.0789(2) -0.06813(17) 0.39721(12) 0.0281(5) Uani 1 1 d . . .
H25 H -0.0833 -0.1291 0.4089 0.034 Uiso 1 1 calc R . .
C26 C 0.0392(2) 0.01133(15) 0.41744(12) 0.0231(5) Uani 1 1 d . . .
H26 H 0.1148 0.0043 0.4435 0.028 Uiso 1 1 calc R . .
C27 C 0.1526(2) 0.18313(16) 0.16609(11) 0.0220(5) Uani 1 1 d . . .
H27 H 0.2142 0.1460 0.1688 0.026 Uiso 1 1 calc R . .
C28 C 0.1979(2) 0.24556(15) 0.50000(12) 0.0221(5) Uani 1 1 d . . .
C29 C 0.1026(2) 0.27991(16) 0.52011(13) 0.0280(5) Uani 1 1 d . . .
H29 H 0.0252 0.2688 0.4853 0.034 Uiso 1 1 calc R . .
C30 C 0.1188(3) 0.33036(17) 0.59045(14) 0.0356(6) Uani 1 1 d . . .
H30 H 0.0536 0.3547 0.6032 0.043 Uiso 1 1 calc R . .
C31 C 0.2302(3) 0.34514(17) 0.64196(13) 0.0362(6) Uani 1 1 d . . .
H31 H 0.2405 0.3785 0.6903 0.043 Uiso 1 1 calc R . .
C32 C 0.3254(2) 0.31151(18) 0.62298(13) 0.0336(6) Uani 1 1 d . . .
H32 H 0.4020 0.3218 0.6581 0.040 Uiso 1 1 calc R . .
C33 C 0.3096(2) 0.26250(17) 0.55251(12) 0.0269(5) Uani 1 1 d . . .
H33 H 0.3763 0.2400 0.5398 0.032 Uiso 1 1 calc R . .
C34 C 0.0143(2) 0.10490(16) 0.14350(11) 0.0221(5) Uani 1 1 d . . .
C35 C -0.0883(2) 0.11479(17) 0.17311(12) 0.0282(5) Uani 1 1 d . . .
H35 H -0.0746 0.1740 0.2075 0.034 Uiso 1 1 calc R . .
C36 C -0.2099(2) 0.03979(19) 0.15336(13) 0.0338(6) Uani 1 1 d . . .
H36 H -0.2789 0.0481 0.1740 0.041 Uiso 1 1 calc R . .
C37 C -0.2316(2) -0.04750(19) 0.10352(13) 0.0368(6) Uani 1 1 d . . .
H37 H -0.3147 -0.0994 0.0906 0.044 Uiso 1 1 calc R . .
C38 C -0.1311(2) -0.05832(18) 0.07280(13) 0.0348(6) Uani 1 1 d . . .
H38 H -0.1448 -0.1178 0.0387 0.042 Uiso 1 1 calc R . .
C39 C -0.0104(2) 0.01814(17) 0.09214(12) 0.0283(5) Uani 1 1 d . . .
H39 H 0.0573 0.0111 0.0697 0.034 Uiso 1 1 calc R . .
C40 C 0.1823(2) 0.24174(16) 0.10986(12) 0.0247(5) Uani 1 1 d . . .
C41 C 0.0916(2) 0.27559(17) 0.07502(12) 0.0289(6) Uani 1 1 d . . .
H41 H 0.0084 0.2624 0.0863 0.035 Uiso 1 1 calc R . .
C42 C 0.1218(3) 0.32861(18) 0.02386(13) 0.0393(7) Uani 1 1 d . . .
H42 H 0.0597 0.3524 0.0009 0.047 Uiso 1 1 calc R . .
C43 C 0.2415(3) 0.34696(19) 0.00610(14) 0.0431(7) Uani 1 1 d . . .
H43 H 0.2615 0.3829 -0.0291 0.052 Uiso 1 1 calc R . .
C44 C 0.3318(3) 0.31290(19) 0.03970(14) 0.0430(7) Uani 1 1 d . . .
H44 H 0.4140 0.3248 0.0273 0.052 Uiso 1 1 calc R . .
C45 C 0.3027(2) 0.26119(18) 0.09161(13) 0.0322(6) Uani 1 1 d . . .
H45 H 0.3659 0.2387 0.1150 0.039 Uiso 1 1 calc R . .
C46 C 0.1925(2) 0.49913(16) 0.34025(13) 0.0303(6) Uani 1 1 d . . .
H46 H 0.1623 0.5131 0.2933 0.036 Uiso 1 1 calc R . .
C47 C 0.3365(2) 0.56484(18) 0.36897(14) 0.0369(6) Uani 1 1 d . . .
H47A H 0.3701 0.5532 0.4151 0.055 Uiso 1 1 calc R . .
H47B H 0.3451 0.6346 0.3756 0.055 Uiso 1 1 calc R . .
H47C H 0.3868 0.5489 0.3346 0.055 Uiso 1 1 calc R . .
C48 C 0.1108(3) 0.5250(2) 0.38840(16) 0.0470(7) Uani 1 1 d . . .
H48A H 0.0184 0.4850 0.3668 0.070 Uiso 1 1 calc R . .
H48B H 0.1233 0.5955 0.3950 0.070 Uiso 1 1 calc R . .
H48C H 0.1369 0.5117 0.4351 0.070 Uiso 1 1 calc R . .
C49 C 0.4801(2) 0.20665(15) 0.32207(11) 0.0193(5) Uani 1 1 d . . .
C50 C 0.4728(2) 0.30468(16) 0.30555(12) 0.0241(5) Uani 1 1 d . . .
H50A H 0.4454 0.2950 0.2529 0.029 Uiso 1 1 calc R . .
H50B H 0.4059 0.3222 0.3275 0.029 Uiso 1 1 calc R . .
C51 C 0.5897(2) 0.18596(17) 0.28946(12) 0.0246(5) Uani 1 1 d . . .
H51A H 0.5987 0.1245 0.2999 0.030 Uiso 1 1 calc R . .
H51B H 0.5647 0.1751 0.2366 0.030 Uiso 1 1 calc R . .
C52 C 0.5243(2) 0.22634(17) 0.40455(12) 0.0249(5) Uani 1 1 d . . .
H52A H 0.4572 0.2425 0.4270 0.030 Uiso 1 1 calc R . .
H52B H 0.5320 0.1656 0.4171 0.030 Uiso 1 1 calc R . .
C53 C 0.6055(2) 0.39013(17) 0.33476(12) 0.0265(5) Uani 1 1 d . . .
H53 H 0.5969 0.4518 0.3231 0.032 Uiso 1 1 calc R . .
C54 C 0.7093(2) 0.36601(18) 0.30110(13) 0.0309(6) Uani 1 1 d . . .
H54A H 0.7942 0.4217 0.3198 0.037 Uiso 1 1 calc R . .
H54B H 0.6843 0.3559 0.2484 0.037 Uiso 1 1 calc R . .
C55 C 0.7225(2) 0.27173(17) 0.31926(13) 0.0282(5) Uani 1 1 d . . .
H55 H 0.7906 0.2550 0.2971 0.034 Uiso 1 1 calc R . .
C56 C 0.7612(2) 0.28691(18) 0.40064(13) 0.0307(6) Uani 1 1 d . . .
H56A H 0.8470 0.3414 0.4206 0.037 Uiso 1 1 calc R . .
H56B H 0.7695 0.2257 0.4121 0.037 Uiso 1 1 calc R . .
C57 C 0.6567(2) 0.31235(17) 0.43449(12) 0.0277(5) Uani 1 1 d . . .
H57 H 0.6827 0.3232 0.4878 0.033 Uiso 1 1 calc R . .
C58 C 0.6434(2) 0.40655(17) 0.41626(13) 0.0304(6) Uani 1 1 d . . .
H58A H 0.5756 0.4229 0.4378 0.036 Uiso 1 1 calc R . .
H58B H 0.7276 0.4627 0.4363 0.036 Uiso 1 1 calc R . .
C59 C 0.6236(4) 0.5220(3) 0.1528(2) 0.0858(12) Uani 1 1 d . . .
H59A H 0.5947 0.4889 0.1015 0.129 Uiso 1 1 calc R . .
H59B H 0.6068 0.4723 0.1810 0.129 Uiso 1 1 calc R . .
H59C H 0.7176 0.5608 0.1647 0.129 Uiso 1 1 calc R . .
C60 C 0.5497(3) 0.5899(2) 0.16997(15) 0.0498(8) Uani 1 1 d . . .
C61 C 0.4244(3) 0.5565(2) 0.17684(16) 0.0541(8) Uani 1 1 d . . .
H61 H 0.3803 0.4874 0.1706 0.065 Uiso 1 1 calc R . .
C62 C 0.3586(4) 0.6225(3) 0.19307(17) 0.0595(9) Uani 1 1 d . . .
H62 H 0.2702 0.5977 0.1967 0.071 Uiso 1 1 calc R . .
C63 C 0.4208(4) 0.7210(3) 0.20354(16) 0.0574(9) Uani 1 1 d . . .
H63 H 0.3775 0.7660 0.2153 0.069 Uiso 1 1 calc R . .
C64 C 0.5505(3) 0.7556(2) 0.19669(16) 0.0541(8) Uani 1 1 d . . .
H64 H 0.5950 0.8247 0.2037 0.065 Uiso 1 1 calc R . .
C65 C 0.6144(3) 0.6912(2) 0.17997(15) 0.0503(8) Uani 1 1 d . . .
H65 H 0.7022 0.7157 0.1753 0.060 Uiso 1 1 calc R . .
C66 C 0.3891(5) 0.8011(3) -0.0703(2) 0.0984(15) Uani 1 1 d . . .
H66A H 0.4100 0.7979 -0.1175 0.148 Uiso 1 1 calc R . .
H66B H 0.4685 0.8139 -0.0336 0.148 Uiso 1 1 calc R . .
H66C H 0.3552 0.8547 -0.0592 0.148 Uiso 1 1 calc R . .
C67 C 0.2897(5) 0.7065(3) -0.0711(2) 0.0739(12) Uani 1 1 d . . .
C68 C 0.2976(5) 0.6649(3) -0.01095(19) 0.0758(12) Uani 1 1 d . . .
H68 H 0.3681 0.6968 0.0303 0.091 Uiso 1 1 calc R . .
C69 C 0.2009(5) 0.5775(3) -0.0138(2) 0.0746(12) Uani 1 1 d . . .
H69 H 0.2051 0.5496 0.0266 0.090 Uiso 1 1 calc R . .
C70 C 0.0959(5) 0.5277(3) -0.0739(2) 0.0817(12) Uani 1 1 d . . .
H70 H 0.0302 0.4673 -0.0742 0.098 Uiso 1 1 calc R . .
C71 C 0.0902(5) 0.5671(4) -0.1308(2) 0.0890(14) Uani 1 1 d . . .
H71 H 0.0206 0.5338 -0.1723 0.107 Uiso 1 1 calc R . .
C72 C 0.1860(5) 0.6572(3) -0.1299(2) 0.0727(12) Uani 1 1 d . . .
H72 H 0.1793 0.6847 -0.1704 0.087 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 N1 2.7189(18) . ?
K1 C2 3.076(2) . ?
K1 C7 3.160(2) . ?
K1 C26 3.204(2) . ?
K1 C21 3.229(2) . ?
K1 C25 3.241(2) . ?
K1 C34 3.251(2) . ?
K1 C6 3.252(2) . ?
K1 C3 3.256(2) . ?
K1 C22 3.278(2) . ?
K1 C24 3.310(2) . ?
K1 C5 3.312(3) . ?
N1 C1 1.347(3) . ?
N1 C14 1.409(3) . ?
C1 N2 1.317(3) . ?
C1 C49 1.562(3) . ?
N2 C2 1.397(3) . ?
C2 C3 1.423(3) . ?
C2 C7 1.429(3) . ?
C3 C4 1.399(3) . ?
C3 C11 1.511(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.518(3) . ?
C8 C9 1.535(3) . ?
C8 C10 1.535(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.533(3) . ?
C11 C13 1.542(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.410(3) . ?
C14 C15 1.417(3) . ?
C15 C16 1.388(3) . ?
C15 C27 1.519(3) . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 C46 1.515(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.526(3) . ?
C20 C28 1.526(3) . ?
C20 C21 1.526(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.393(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C40 1.523(3) . ?
C27 C34 1.530(3) . ?
C27 H27 1.0000 . ?
C28 C29 1.387(3) . ?
C28 C33 1.392(3) . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.390(3) . ?
C34 C39 1.390(3) . ?
C35 C36 1.384(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.388(3) . ?
C40 C45 1.391(3) . ?
C41 C42 1.389(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C48 1.487(4) . ?
C46 C47 1.526(3) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.544(3) . ?
C49 C52 1.546(3) . ?
C49 C50 1.552(3) . ?
C50 C53 1.537(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C55 1.541(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.540(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.516(3) . ?
C53 C58 1.528(3) . ?
C53 H53 1.0000 . ?
C54 C55 1.531(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.528(3) . ?
C55 H55 1.0000 . ?
C56 C57 1.532(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.531(3) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.503(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.355(4) . ?
C60 C65 1.393(4) . ?
C61 C62 1.408(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.350(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.401(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.374(4) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.470(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C72 1.378(5) . ?
C67 C68 1.416(5) . ?
C68 C69 1.372(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.403(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.341(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.403(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?

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 K1 C2 56.71(5) . . ?
N1 K1 C7 71.45(6) . . ?
C2 K1 C7 26.44(6) . . ?
N1 K1 C26 78.31(5) . . ?
C2 K1 C26 92.38(6) . . ?
C7 K1 C26 118.18(6) . . ?
N1 K1 C21 64.13(5) . . ?
C2 K1 C21 99.56(6) . . ?
C7 K1 C21 125.32(6) . . ?
C26 K1 C21 25.02(5) . . ?
N1 K1 C25 103.17(6) . . ?
C2 K1 C25 106.94(6) . . ?
C7 K1 C25 128.29(6) . . ?
C26 K1 C25 24.88(5) . . ?
C21 K1 C25 43.99(6) . . ?
N1 K1 C34 66.95(5) . . ?
C2 K1 C34 101.74(6) . . ?
C7 K1 C34 90.15(6) . . ?
C26 K1 C34 124.89(6) . . ?
C21 K1 C34 99.88(6) . . ?
C25 K1 C34 136.53(6) . . ?
N1 K1 C6 96.47(6) . . ?
C2 K1 C6 45.05(6) . . ?
C7 K1 C6 25.11(6) . . ?
C26 K1 C6 123.63(6) . . ?
C21 K1 C6 141.36(6) . . ?
C25 K1 C6 121.12(6) . . ?
C34 K1 C6 102.28(6) . . ?
N1 K1 C3 72.10(5) . . ?
C2 K1 C3 25.76(6) . . ?
C7 K1 C3 45.09(6) . . ?
C26 K1 C3 74.89(6) . . ?
C21 K1 C3 90.48(6) . . ?
C25 K1 C3 83.63(6) . . ?
C34 K1 C3 127.27(6) . . ?
C6 K1 C3 50.98(6) . . ?
N1 K1 C22 77.01(5) . . ?
C2 K1 C22 122.98(6) . . ?
C7 K1 C22 146.84(6) . . ?
C26 K1 C22 43.24(6) . . ?
C21 K1 C22 24.70(5) . . ?
C25 K1 C22 50.24(6) . . ?
C34 K1 C22 86.75(6) . . ?
C6 K1 C22 165.96(6) . . ?
C3 K1 C22 114.98(6) . . ?
N1 K1 C24 114.97(6) . . ?
C2 K1 C24 131.48(6) . . ?
C7 K1 C24 150.74(6) . . ?
C26 K1 C24 43.43(6) . . ?
C21 K1 C24 50.88(6) . . ?
C25 K1 C24 24.54(6) . . ?
C34 K1 C24 118.92(6) . . ?
C6 K1 C24 135.03(6) . . ?
C3 K1 C24 107.62(6) . . ?
C22 K1 C24 42.87(6) . . ?
N1 K1 C5 108.65(6) . . ?
C2 K1 C5 51.95(6) . . ?
C7 K1 C5 43.91(6) . . ?
C26 K1 C5 104.54(6) . . ?
C21 K1 C5 127.55(6) . . ?
C25 K1 C5 97.38(6) . . ?
C34 K1 C5 126.08(6) . . ?
C6 K1 C5 24.23(6) . . ?
C3 K1 C5 43.43(6) . . ?
C22 K1 C5 146.74(6) . . ?
C24 K1 C5 111.29(6) . . ?
C1 N1 C14 121.57(17) . . ?
C1 N1 K1 126.94(13) . . ?
C14 N1 K1 111.49(12) . . ?
N2 C1 N1 122.24(19) . . ?
N2 C1 C49 111.87(18) . . ?
N1 C1 C49 125.81(18) . . ?
C1 N2 C2 121.69(18) . . ?
N2 C2 C3 120.1(2) . . ?
N2 C2 C7 120.1(2) . . ?
C3 C2 C7 119.4(2) . . ?
N2 C2 K1 112.41(13) . . ?
C3 C2 K1 84.20(13) . . ?
C7 C2 K1 80.05(12) . . ?
C4 C3 C2 118.6(2) . . ?
C4 C3 C11 121.6(2) . . ?
C2 C3 C11 119.7(2) . . ?
C4 C3 K1 80.87(14) . . ?
C2 C3 K1 70.03(12) . . ?
C11 C3 K1 123.20(14) . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 K1 77.09(14) . . ?
C3 C4 K1 74.66(13) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
K1 C4 H4 119.9 . . ?
C6 C5 C4 119.6(2) . . ?
C6 C5 K1 75.45(14) . . ?
C4 C5 K1 78.81(14) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
K1 C5 H5 116.3 . . ?
C5 C6 C7 121.7(2) . . ?
C5 C6 K1 80.33(15) . . ?
C7 C6 K1 73.74(13) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
K1 C6 H6 117.4 . . ?
C6 C7 C2 118.6(2) . . ?
C6 C7 C8 121.7(2) . . ?
C2 C7 C8 119.6(2) . . ?
C6 C7 K1 81.14(14) . . ?
C2 C7 K1 73.51(12) . . ?
C8 C7 K1 118.61(14) . . ?
C7 C8 C9 113.9(2) . . ?
C7 C8 C10 110.92(19) . . ?
C9 C8 C10 108.1(2) . . ?
C7 C8 H8 107.9 . . ?
C9 C8 H8 107.9 . . ?
C10 C8 H8 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 C12 114.7(2) . . ?
C3 C11 C13 109.27(19) . . ?
C12 C11 C13 108.7(2) . . ?
C3 C11 H11 108.0 . . ?
C12 C11 H11 108.0 . . ?
C13 C11 H11 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C19 121.81(19) . . ?
N1 C14 C15 120.56(19) . . ?
C19 C14 C15 117.38(19) . . ?
N1 C14 K1 46.45(9) . . ?
C19 C14 K1 110.86(13) . . ?
C15 C14 K1 106.99(13) . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 C27 122.53(19) . . ?
C14 C15 C27 117.56(18) . . ?
C15 C16 C17 121.9(2) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 117.16(19) . . ?
C16 C17 C46 121.2(2) . . ?
C18 C17 C46 121.6(2) . . ?
C19 C18 C17 122.1(2) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C14 119.67(19) . . ?
C18 C19 C20 122.43(19) . . ?
C14 C19 C20 117.78(18) . . ?
C19 C20 C28 115.31(17) . . ?
C19 C20 C21 109.46(17) . . ?
C28 C20 C21 110.24(17) . . ?
C19 C20 H20 107.2 . . ?
C28 C20 H20 107.2 . . ?
C21 C20 H20 107.2 . . ?
C22 C21 C26 118.1(2) . . ?
C22 C21 C20 122.37(19) . . ?
C26 C21 C20 119.55(19) . . ?
C22 C21 K1 79.59(13) . . ?
C26 C21 K1 76.49(12) . . ?
C20 C21 K1 114.57(13) . . ?
C23 C22 C21 120.9(2) . . ?
C23 C22 K1 79.95(14) . . ?
C21 C22 K1 75.71(12) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
K1 C22 H22 115.3 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 K1 77.20(14) . . ?
C22 C23 K1 75.76(13) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
K1 C23 H23 118.1 . . ?
C23 C24 C25 119.1(2) . . ?
C23 C24 K1 78.80(14) . . ?
C25 C24 K1 74.94(13) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
K1 C24 H24 116.6 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 K1 76.10(13) . . ?
C24 C25 K1 80.51(13) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
K1 C25 H25 114.0 . . ?
C25 C26 C21 121.1(2) . . ?
C25 C26 K1 79.02(13) . . ?
C21 C26 K1 78.49(12) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
K1 C26 H26 113.4 . . ?
C15 C27 C40 115.45(18) . . ?
C15 C27 C34 109.88(17) . . ?
C40 C27 C34 112.16(17) . . ?
C15 C27 H27 106.2 . . ?
C40 C27 H27 106.2 . . ?
C34 C27 H27 106.2 . . ?
C29 C28 C33 118.0(2) . . ?
C29 C28 C20 121.8(2) . . ?
C33 C28 C20 120.2(2) . . ?
C28 C29 C30 120.9(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 119.9(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 121.4(2) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
C35 C34 C39 117.7(2) . . ?
C35 C34 C27 123.3(2) . . ?
C39 C34 C27 118.9(2) . . ?
C35 C34 K1 80.64(13) . . ?
C39 C34 K1 80.39(13) . . ?
C27 C34 K1 107.20(12) . . ?
C36 C35 C34 121.1(2) . . ?
C36 C35 K1 83.27(14) . . ?
C34 C35 K1 74.97(13) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
K1 C35 H35 112.5 . . ?
C35 C36 C37 120.4(2) . . ?
C35 C36 K1 73.22(13) . . ?
C37 C36 K1 80.27(15) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
K1 C36 H36 117.4 . . ?
C38 C37 C36 119.5(2) . . ?
C38 C37 K1 75.83(14) . . ?
C36 C37 K1 76.65(14) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
K1 C37 H37 118.2 . . ?
C37 C38 C39 119.6(2) . . ?
C37 C38 K1 81.10(14) . . ?
C39 C38 K1 73.73(13) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
K1 C38 H38 115.6 . . ?
C38 C39 C34 121.7(2) . . ?
C38 C39 K1 82.59(14) . . ?
C34 C39 K1 75.19(13) . . ?
C38 C39 H39 119.1 . . ?
C34 C39 H39 119.1 . . ?
K1 C39 H39 113.3 . . ?
C41 C40 C45 118.4(2) . . ?
C41 C40 C27 121.9(2) . . ?
C45 C40 C27 119.6(2) . . ?
C40 C41 C42 120.4(2) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 119.7(2) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 121.0(2) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
C48 C46 C17 114.4(2) . . ?
C48 C46 C47 111.4(2) . . ?
C17 C46 C47 109.89(19) . . ?
C48 C46 H46 106.9 . . ?
C17 C46 H46 106.9 . . ?
C47 C46 H46 106.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C52 107.71(17) . . ?
C51 C49 C50 106.77(17) . . ?
C52 C49 C50 107.02(17) . . ?
C51 C49 C1 109.64(17) . . ?
C52 C49 C1 108.16(17) . . ?
C50 C49 C1 117.16(17) . . ?
C53 C50 C49 111.53(17) . . ?
C53 C50 H50A 109.3 . . ?
C49 C50 H50A 109.3 . . ?
C53 C50 H50B 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C55 C51 C49 112.31(18) . . ?
C55 C51 H51A 109.1 . . ?
C49 C51 H51A 109.1 . . ?
C55 C51 H51B 109.1 . . ?
C49 C51 H51B 109.1 . . ?
H51A C51 H51B 107.9 . . ?
C57 C52 C49 111.36(18) . . ?
C57 C52 H52A 109.4 . . ?
C49 C52 H52A 109.4 . . ?
C57 C52 H52B 109.4 . . ?
C49 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C58 110.38(19) . . ?
C54 C53 C50 110.44(19) . . ?
C58 C53 C50 108.52(18) . . ?
C54 C53 H53 109.2 . . ?
C58 C53 H53 109.2 . . ?
C50 C53 H53 109.2 . . ?
C53 C54 C55 109.03(18) . . ?
C53 C54 H54A 109.9 . . ?
C55 C54 H54A 109.9 . . ?
C53 C54 H54B 109.9 . . ?
C55 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
C56 C55 C54 110.1(2) . . ?
C56 C55 C51 108.75(19) . . ?
C54 C55 C51 109.06(18) . . ?
C56 C55 H55 109.6 . . ?
C54 C55 H55 109.6 . . ?
C51 C55 H55 109.6 . . ?
C55 C56 C57 109.59(18) . . ?
C55 C56 H56A 109.8 . . ?
C57 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
C57 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
C58 C57 C56 109.60(19) . . ?
C58 C57 C52 109.17(19) . . ?
C56 C57 C52 109.49(19) . . ?
C58 C57 H57 109.5 . . ?
C56 C57 H57 109.5 . . ?
C52 C57 H57 109.5 . . ?
C53 C58 C57 109.39(19) . . ?
C53 C58 H58A 109.8 . . ?
C57 C58 H58A 109.8 . . ?
C53 C58 H58B 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.2 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C65 119.3(3) . . ?
C61 C60 C59 122.8(3) . . ?
C65 C60 C59 118.0(3) . . ?
C60 C61 C62 121.0(3) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C63 C62 C61 120.2(3) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 118.8(3) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C65 C64 C63 121.1(3) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C64 C65 C60 119.6(3) . . ?
C64 C65 H65 120.2 . . ?
C60 C65 H65 120.2 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C67 C68 118.7(4) . . ?
C72 C67 C66 120.8(4) . . ?
C68 C67 C66 120.5(4) . . ?
C69 C68 C67 118.2(4) . . ?
C69 C68 H68 120.9 . . ?
C67 C68 H68 120.9 . . ?
C68 C69 C70 122.7(4) . . ?
C68 C69 H69 118.7 . . ?
C70 C69 H69 118.7 . . ?
C71 C70 C69 118.6(4) . . ?
C71 C70 H70 120.7 . . ?
C69 C70 H70 120.7 . . ?
C70 C71 C72 120.7(5) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
C67 C72 C71 121.1(4) . . ?
C67 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?

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
C2 K1 N1 C1 -0.06(16) . . . . ?
C7 K1 N1 C1 -24.62(16) . . . . ?
C26 K1 N1 C1 100.70(17) . . . . ?
C21 K1 N1 C1 122.57(18) . . . . ?
C25 K1 N1 C1 101.73(17) . . . . ?
C34 K1 N1 C1 -123.00(18) . . . . ?
C6 K1 N1 C1 -22.37(17) . . . . ?
C3 K1 N1 C1 23.00(16) . . . . ?
C22 K1 N1 C1 145.00(17) . . . . ?
C24 K1 N1 C1 124.57(16) . . . . ?
C5 K1 N1 C1 -0.87(18) . . . . ?
C2 K1 N1 C14 179.05(16) . . . . ?
C7 K1 N1 C14 154.49(14) . . . . ?
C26 K1 N1 C14 -80.19(14) . . . . ?
C21 K1 N1 C14 -58.32(13) . . . . ?
C25 K1 N1 C14 -79.16(14) . . . . ?
C34 K1 N1 C14 56.10(13) . . . . ?
C6 K1 N1 C14 156.73(14) . . . . ?
C3 K1 N1 C14 -157.90(14) . . . . ?
C22 K1 N1 C14 -35.89(13) . . . . ?
C24 K1 N1 C14 -56.33(15) . . . . ?
C5 K1 N1 C14 178.23(13) . . . . ?
C14 N1 C1 N2 -179.81(19) . . . . ?
K1 N1 C1 N2 -0.8(3) . . . . ?
C14 N1 C1 C49 3.8(3) . . . . ?
K1 N1 C1 C49 -177.13(14) . . . . ?
N1 C1 N2 C2 1.7(3) . . . . ?
C49 C1 N2 C2 178.50(19) . . . . ?
C1 N2 C2 C3 -98.1(3) . . . . ?
C1 N2 C2 C7 89.7(3) . . . . ?
C1 N2 C2 K1 -1.6(3) . . . . ?
N1 K1 C2 N2 0.78(13) . . . . ?
C7 K1 C2 N2 118.5(2) . . . . ?
C26 K1 C2 N2 -73.55(15) . . . . ?
C21 K1 C2 N2 -49.43(16) . . . . ?
C25 K1 C2 N2 -94.08(15) . . . . ?
C34 K1 C2 N2 52.85(16) . . . . ?
C6 K1 C2 N2 148.56(19) . . . . ?
C3 K1 C2 N2 -120.2(2) . . . . ?
C22 K1 C2 N2 -40.92(17) . . . . ?
C24 K1 C2 N2 -94.58(16) . . . . ?
C5 K1 C2 N2 179.81(19) . . . . ?
N1 K1 C2 C3 120.98(14) . . . . ?
C7 K1 C2 C3 -121.26(19) . . . . ?
C26 K1 C2 C3 46.64(13) . . . . ?
C21 K1 C2 C3 70.76(13) . . . . ?
C25 K1 C2 C3 26.11(14) . . . . ?
C34 K1 C2 C3 173.04(12) . . . . ?
C6 K1 C2 C3 -91.24(14) . . . . ?
C22 K1 C2 C3 79.28(14) . . . . ?
C24 K1 C2 C3 25.61(16) . . . . ?
C5 K1 C2 C3 -60.00(13) . . . . ?
N1 K1 C2 C7 -117.76(14) . . . . ?
C26 K1 C2 C7 167.91(13) . . . . ?
C21 K1 C2 C7 -167.97(13) . . . . ?
C25 K1 C2 C7 147.37(13) . . . . ?
C34 K1 C2 C7 -65.69(13) . . . . ?
C6 K1 C2 C7 30.02(12) . . . . ?
C3 K1 C2 C7 121.26(19) . . . . ?
C22 K1 C2 C7 -159.46(12) . . . . ?
C24 K1 C2 C7 146.87(12) . . . . ?
C5 K1 C2 C7 61.26(13) . . . . ?
N2 C2 C3 C4 179.6(2) . . . . ?
C7 C2 C3 C4 -8.1(3) . . . . ?
K1 C2 C3 C4 67.0(2) . . . . ?
N2 C2 C3 C11 -5.0(3) . . . . ?
C7 C2 C3 C11 167.2(2) . . . . ?
K1 C2 C3 C11 -117.62(19) . . . . ?
N2 C2 C3 K1 112.58(19) . . . . ?
C7 C2 C3 K1 -75.13(18) . . . . ?
N1 K1 C3 C4 -173.93(16) . . . . ?
C2 K1 C3 C4 -125.1(2) . . . . ?
C7 K1 C3 C4 -92.57(16) . . . . ?
C26 K1 C3 C4 103.73(15) . . . . ?
C21 K1 C3 C4 123.53(15) . . . . ?
C25 K1 C3 C4 79.99(15) . . . . ?
C34 K1 C3 C4 -133.64(14) . . . . ?
C6 K1 C3 C4 -59.47(15) . . . . ?
C22 K1 C3 C4 120.34(14) . . . . ?
C24 K1 C3 C4 74.79(15) . . . . ?
C5 K1 C3 C4 -27.83(14) . . . . ?
N1 K1 C3 C2 -48.86(13) . . . . ?
C7 K1 C3 C2 32.51(12) . . . . ?
C26 K1 C3 C2 -131.19(14) . . . . ?
C21 K1 C3 C2 -111.39(13) . . . . ?
C25 K1 C3 C2 -154.93(13) . . . . ?
C34 K1 C3 C2 -8.57(15) . . . . ?
C6 K1 C3 C2 65.60(13) . . . . ?
C22 K1 C3 C2 -114.59(13) . . . . ?
C24 K1 C3 C2 -160.13(13) . . . . ?
C5 K1 C3 C2 97.25(15) . . . . ?
N1 K1 C3 C11 64.18(17) . . . . ?
C2 K1 C3 C11 113.0(2) . . . . ?
C7 K1 C3 C11 145.5(2) . . . . ?
C26 K1 C3 C11 -18.16(16) . . . . ?
C21 K1 C3 C11 1.64(17) . . . . ?
C25 K1 C3 C11 -41.90(17) . . . . ?
C34 K1 C3 C11 104.47(17) . . . . ?
C6 K1 C3 C11 178.6(2) . . . . ?
C22 K1 C3 C11 -1.55(19) . . . . ?
C24 K1 C3 C11 -47.10(18) . . . . ?
C5 K1 C3 C11 -149.7(2) . . . . ?
C2 C3 C4 C5 2.7(3) . . . . ?
C11 C3 C4 C5 -172.6(2) . . . . ?
K1 C3 C4 C5 63.9(2) . . . . ?
C2 C3 C4 K1 -61.20(18) . . . . ?
C11 C3 C4 K1 123.5(2) . . . . ?
N1 K1 C4 C5 -122.39(15) . . . . ?
C2 K1 C4 C5 -97.55(17) . . . . ?
C7 K1 C4 C5 -62.62(15) . . . . ?
C26 K1 C4 C5 160.46(15) . . . . ?
C21 K1 C4 C5 172.73(14) . . . . ?
C25 K1 C4 C5 135.32(15) . . . . ?
C34 K1 C4 C5 -61.58(18) . . . . ?
C6 K1 C4 C5 -29.83(14) . . . . ?
C3 K1 C4 C5 -128.2(2) . . . . ?
C22 K1 C4 C5 158.98(14) . . . . ?
C24 K1 C4 C5 120.81(15) . . . . ?
N1 K1 C4 C3 5.81(15) . . . . ?
C2 K1 C4 C3 30.65(13) . . . . ?
C7 K1 C4 C3 65.58(14) . . . . ?
C26 K1 C4 C3 -71.35(15) . . . . ?
C21 K1 C4 C3 -59.08(15) . . . . ?
C25 K1 C4 C3 -96.48(15) . . . . ?
C34 K1 C4 C3 66.62(18) . . . . ?
C6 K1 C4 C3 98.36(16) . . . . ?
C22 K1 C4 C3 -72.83(16) . . . . ?
C24 K1 C4 C3 -111.00(15) . . . . ?
C5 K1 C4 C3 128.2(2) . . . . ?
C3 C4 C5 C6 3.3(4) . . . . ?
K1 C4 C5 C6 66.0(2) . . . . ?
C3 C4 C5 K1 -62.7(2) . . . . ?
N1 K1 C5 C6 -62.58(15) . . . . ?
C2 K1 C5 C6 -63.44(15) . . . . ?
C7 K1 C5 C6 -29.18(13) . . . . ?
C26 K1 C5 C6 -144.91(14) . . . . ?
C21 K1 C5 C6 -133.83(14) . . . . ?
C25 K1 C5 C6 -169.20(15) . . . . ?
C34 K1 C5 C6 12.04(17) . . . . ?
C3 K1 C5 C6 -96.64(16) . . . . ?
C22 K1 C5 C6 -157.29(14) . . . . ?
C24 K1 C5 C6 169.85(14) . . . . ?
N1 K1 C5 C4 62.33(16) . . . . ?
C2 K1 C5 C4 61.46(15) . . . . ?
C7 K1 C5 C4 95.73(16) . . . . ?
C26 K1 C5 C4 -20.00(16) . . . . ?
C21 K1 C5 C4 -8.93(18) . . . . ?
C25 K1 C5 C4 -44.30(15) . . . . ?
C34 K1 C5 C4 136.95(14) . . . . ?
C6 K1 C5 C4 124.9(2) . . . . ?
C3 K1 C5 C4 28.26(13) . . . . ?
C22 K1 C5 C4 -32.4(2) . . . . ?
C24 K1 C5 C4 -65.24(16) . . . . ?
C4 C5 C6 C7 -3.8(4) . . . . ?
K1 C5 C6 C7 64.0(2) . . . . ?
C4 C5 C6 K1 -67.8(2) . . . . ?
N1 K1 C6 C5 122.18(15) . . . . ?
C2 K1 C6 C5 95.53(16) . . . . ?
C7 K1 C6 C5 127.2(2) . . . . ?
C26 K1 C6 C5 41.94(17) . . . . ?
C21 K1 C6 C5 66.33(18) . . . . ?
C25 K1 C6 C5 12.53(17) . . . . ?
C34 K1 C6 C5 -170.07(14) . . . . ?
C3 K1 C6 C5 61.52(15) . . . . ?
C22 K1 C6 C5 60.8(3) . . . . ?
C24 K1 C6 C5 -13.43(19) . . . . ?
N1 K1 C6 C7 -5.01(15) . . . . ?
C2 K1 C6 C7 -31.66(13) . . . . ?
C26 K1 C6 C7 -85.25(15) . . . . ?
C21 K1 C6 C7 -60.86(18) . . . . ?
C25 K1 C6 C7 -114.66(14) . . . . ?
C34 K1 C6 C7 62.74(15) . . . . ?
C3 K1 C6 C7 -65.67(14) . . . . ?
C22 K1 C6 C7 -66.4(3) . . . . ?
C24 K1 C6 C7 -140.62(13) . . . . ?
C5 K1 C6 C7 -127.2(2) . . . . ?
C5 C6 C7 C2 -1.7(3) . . . . ?
K1 C6 C7 C2 65.66(18) . . . . ?
C5 C6 C7 C8 174.4(2) . . . . ?
K1 C6 C7 C8 -118.3(2) . . . . ?
C5 C6 C7 K1 -67.3(2) . . . . ?
N2 C2 C7 C6 179.9(2) . . . . ?
C3 C2 C7 C6 7.6(3) . . . . ?
K1 C2 C7 C6 -69.86(19) . . . . ?
N2 C2 C7 C8 3.7(3) . . . . ?
C3 C2 C7 C8 -168.5(2) . . . . ?
K1 C2 C7 C8 113.96(19) . . . . ?
N2 C2 C7 K1 -110.22(19) . . . . ?
C3 C2 C7 K1 77.49(18) . . . . ?
N1 K1 C7 C6 174.75(15) . . . . ?
C2 K1 C7 C6 123.5(2) . . . . ?
C26 K1 C7 C6 109.73(14) . . . . ?
C21 K1 C7 C6 138.05(14) . . . . ?
C25 K1 C7 C6 82.39(15) . . . . ?
C34 K1 C7 C6 -119.70(14) . . . . ?
C3 K1 C7 C6 91.82(16) . . . . ?
C22 K1 C7 C6 156.02(14) . . . . ?
C24 K1 C7 C6 66.57(19) . . . . ?
C5 K1 C7 C6 28.12(13) . . . . ?
N1 K1 C7 C2 51.28(12) . . . . ?
C26 K1 C7 C2 -13.74(15) . . . . ?
C21 K1 C7 C2 14.58(15) . . . . ?
C25 K1 C7 C2 -41.08(15) . . . . ?
C34 K1 C7 C2 116.83(13) . . . . ?
C6 K1 C7 C2 -123.5(2) . . . . ?
C3 K1 C7 C2 -31.64(12) . . . . ?
C22 K1 C7 C2 32.56(19) . . . . ?
C24 K1 C7 C2 -56.90(19) . . . . ?
C5 K1 C7 C2 -95.34(15) . . . . ?
N1 K1 C7 C8 -63.85(16) . . . . ?
C2 K1 C7 C8 -115.1(2) . . . . ?
C26 K1 C7 C8 -128.87(15) . . . . ?
C21 K1 C7 C8 -100.55(16) . . . . ?
C25 K1 C7 C8 -156.21(15) . . . . ?
C34 K1 C7 C8 1.70(16) . . . . ?
C6 K1 C7 C8 121.4(2) . . . . ?
C3 K1 C7 C8 -146.77(19) . . . . ?
C22 K1 C7 C8 -82.58(19) . . . . ?
C24 K1 C7 C8 -172.03(14) . . . . ?
C5 K1 C7 C8 149.5(2) . . . . ?
C6 C7 C8 C9 10.8(3) . . . . ?
C2 C7 C8 C9 -173.1(2) . . . . ?
K1 C7 C8 C9 -86.7(2) . . . . ?
C6 C7 C8 C10 -111.4(2) . . . . ?
C2 C7 C8 C10 64.7(3) . . . . ?
K1 C7 C8 C10 151.11(15) . . . . ?
C4 C3 C11 C12 -16.2(3) . . . . ?
C2 C3 C11 C12 168.6(2) . . . . ?
K1 C3 C11 C12 84.2(2) . . . . ?
C4 C3 C11 C13 106.2(2) . . . . ?
C2 C3 C11 C13 -69.1(3) . . . . ?
K1 C3 C11 C13 -153.51(15) . . . . ?
C1 N1 C14 C19 -91.5(3) . . . . ?
K1 N1 C14 C19 89.34(19) . . . . ?
C1 N1 C14 C15 94.5(2) . . . . ?
K1 N1 C14 C15 -84.7(2) . . . . ?
C1 N1 C14 K1 179.2(2) . . . . ?
C2 K1 C14 N1 -0.81(13) . . . . ?
C7 K1 C14 N1 -24.11(14) . . . . ?
C26 K1 C14 N1 94.65(14) . . . . ?
C21 K1 C14 N1 109.69(14) . . . . ?
C25 K1 C14 N1 104.94(14) . . . . ?
C34 K1 C14 N1 -113.27(15) . . . . ?
C6 K1 C14 N1 -26.03(15) . . . . ?
C3 K1 C14 N1 21.00(14) . . . . ?
C22 K1 C14 N1 138.56(15) . . . . ?
C24 K1 C14 N1 129.61(14) . . . . ?
C5 K1 C14 N1 -2.21(17) . . . . ?
N1 K1 C14 C19 -114.6(2) . . . . ?
C2 K1 C14 C19 -115.39(15) . . . . ?
C7 K1 C14 C19 -138.69(14) . . . . ?
C26 K1 C14 C19 -19.93(14) . . . . ?
C21 K1 C14 C19 -4.89(13) . . . . ?
C25 K1 C14 C19 -9.64(15) . . . . ?
C34 K1 C14 C19 132.15(16) . . . . ?
C6 K1 C14 C19 -140.61(14) . . . . ?
C3 K1 C14 C19 -93.57(14) . . . . ?
C22 K1 C14 C19 23.98(13) . . . . ?
C24 K1 C14 C19 15.04(15) . . . . ?
C5 K1 C14 C19 -116.79(14) . . . . ?
N1 K1 C14 C15 116.3(2) . . . . ?
C2 K1 C14 C15 115.49(14) . . . . ?
C7 K1 C14 C15 92.20(14) . . . . ?
C26 K1 C14 C15 -149.05(14) . . . . ?
C21 K1 C14 C15 -134.01(15) . . . . ?
C25 K1 C14 C15 -138.75(14) . . . . ?
C34 K1 C14 C15 3.03(13) . . . . ?
C6 K1 C14 C15 90.27(14) . . . . ?
C3 K1 C14 C15 137.31(14) . . . . ?
C22 K1 C14 C15 -105.13(15) . . . . ?
C24 K1 C14 C15 -114.08(14) . . . . ?
C5 K1 C14 C15 114.09(14) . . . . ?
N1 C14 C15 C16 -171.85(19) . . . . ?
C19 C14 C15 C16 13.9(3) . . . . ?
K1 C14 C15 C16 139.17(17) . . . . ?
N1 C14 C15 C27 9.8(3) . . . . ?
C19 C14 C15 C27 -164.48(18) . . . . ?
K1 C14 C15 C27 -39.2(2) . . . . ?
C14 C15 C16 C17 -3.3(3) . . . . ?
C27 C15 C16 C17 175.0(2) . . . . ?
C15 C16 C17 C18 -6.6(3) . . . . ?
C15 C16 C17 C46 169.7(2) . . . . ?
C16 C17 C18 C19 5.7(3) . . . . ?
C46 C17 C18 C19 -170.6(2) . . . . ?
C17 C18 C19 C14 5.1(3) . . . . ?
C17 C18 C19 C20 -170.91(19) . . . . ?
N1 C14 C19 C18 171.06(19) . . . . ?
C15 C14 C19 C18 -14.8(3) . . . . ?
K1 C14 C19 C18 -138.09(16) . . . . ?
N1 C14 C19 C20 -12.7(3) . . . . ?
C15 C14 C19 C20 161.46(18) . . . . ?
K1 C14 C19 C20 38.1(2) . . . . ?
C18 C19 C20 C28 -16.4(3) . . . . ?
C14 C19 C20 C28 167.53(18) . . . . ?
C18 C19 C20 C21 108.6(2) . . . . ?
C14 C19 C20 C21 -67.5(2) . . . . ?
C19 C20 C21 C22 -34.7(3) . . . . ?
C28 C20 C21 C22 93.2(2) . . . . ?
C19 C20 C21 C26 146.41(19) . . . . ?
C28 C20 C21 C26 -85.7(2) . . . . ?
C19 C20 C21 K1 58.47(18) . . . . ?
C28 C20 C21 K1 -173.67(13) . . . . ?
N1 K1 C21 C22 117.16(14) . . . . ?
C2 K1 C21 C22 162.71(13) . . . . ?
C7 K1 C21 C22 156.18(12) . . . . ?
C26 K1 C21 C22 -122.4(2) . . . . ?
C25 K1 C21 C22 -92.76(15) . . . . ?
C34 K1 C21 C22 58.90(13) . . . . ?
C6 K1 C21 C22 -176.80(13) . . . . ?
C3 K1 C21 C22 -173.06(13) . . . . ?
C24 K1 C21 C22 -60.51(13) . . . . ?
C5 K1 C21 C22 -148.51(13) . . . . ?
N1 K1 C21 C26 -120.42(14) . . . . ?
C2 K1 C21 C26 -74.87(13) . . . . ?
C7 K1 C21 C26 -81.40(14) . . . . ?
C25 K1 C21 C26 29.66(12) . . . . ?
C34 K1 C21 C26 -178.68(13) . . . . ?
C6 K1 C21 C26 -54.38(17) . . . . ?
C3 K1 C21 C26 -50.64(13) . . . . ?
C22 K1 C21 C26 122.4(2) . . . . ?
C24 K1 C21 C26 61.92(13) . . . . ?
C5 K1 C21 C26 -26.08(15) . . . . ?
N1 K1 C21 C20 -3.81(13) . . . . ?
C2 K1 C21 C20 41.74(15) . . . . ?
C7 K1 C21 C20 35.21(16) . . . . ?
C26 K1 C21 C20 116.6(2) . . . . ?
C25 K1 C21 C20 146.27(17) . . . . ?
C34 K1 C21 C20 -62.07(14) . . . . ?
C6 K1 C21 C20 62.23(18) . . . . ?
C3 K1 C21 C20 65.97(14) . . . . ?
C22 K1 C21 C20 -121.0(2) . . . . ?
C24 K1 C21 C20 178.52(17) . . . . ?
C5 K1 C21 C20 90.52(15) . . . . ?
C26 C21 C22 C23 0.3(3) . . . . ?
C20 C21 C22 C23 -178.7(2) . . . . ?
K1 C21 C22 C23 68.7(2) . . . . ?
C26 C21 C22 K1 -68.46(18) . . . . ?
C20 C21 C22 K1 112.60(19) . . . . ?
N1 K1 C22 C23 179.04(15) . . . . ?
C2 K1 C22 C23 -146.16(13) . . . . ?
C7 K1 C22 C23 -162.76(13) . . . . ?
C26 K1 C22 C23 -94.30(15) . . . . ?
C21 K1 C22 C23 -125.7(2) . . . . ?
C25 K1 C22 C23 -61.22(14) . . . . ?
C34 K1 C22 C23 111.95(14) . . . . ?
C6 K1 C22 C23 -117.5(3) . . . . ?
C3 K1 C22 C23 -118.05(14) . . . . ?
C24 K1 C22 C23 -28.68(13) . . . . ?
C5 K1 C22 C23 -76.68(17) . . . . ?
N1 K1 C22 C21 -55.25(13) . . . . ?
C2 K1 C22 C21 -20.45(15) . . . . ?
C7 K1 C22 C21 -37.05(19) . . . . ?
C26 K1 C22 C21 31.41(12) . . . . ?
C25 K1 C22 C21 64.49(13) . . . . ?
C34 K1 C22 C21 -122.34(13) . . . . ?
C6 K1 C22 C21 8.3(3) . . . . ?
C3 K1 C22 C21 7.66(14) . . . . ?
C24 K1 C22 C21 97.03(15) . . . . ?
C5 K1 C22 C21 49.04(18) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
K1 C22 C23 C24 65.4(2) . . . . ?
C21 C22 C23 K1 -66.5(2) . . . . ?
N1 K1 C23 C24 -127.55(14) . . . . ?
C2 K1 C23 C24 -77.95(17) . . . . ?
C7 K1 C23 C24 -75.7(3) . . . . ?
C26 K1 C23 C24 -63.50(14) . . . . ?
C21 K1 C23 C24 -96.95(16) . . . . ?
C25 K1 C23 C24 -30.32(13) . . . . ?
C34 K1 C23 C24 164.84(14) . . . . ?
C6 K1 C23 C24 17.5(3) . . . . ?
C3 K1 C23 C24 -51.63(16) . . . . ?
C22 K1 C23 C24 -126.6(2) . . . . ?
C5 K1 C23 C24 4.11(18) . . . . ?
N1 K1 C23 C22 -0.95(14) . . . . ?
C2 K1 C23 C22 48.65(18) . . . . ?
C7 K1 C23 C22 50.9(3) . . . . ?
C26 K1 C23 C22 63.10(14) . . . . ?
C21 K1 C23 C22 29.65(12) . . . . ?
C25 K1 C23 C22 96.28(16) . . . . ?
C34 K1 C23 C22 -68.57(14) . . . . ?
C6 K1 C23 C22 144.08(17) . . . . ?
C3 K1 C23 C22 74.97(15) . . . . ?
C24 K1 C23 C22 126.6(2) . . . . ?
C5 K1 C23 C22 130.71(14) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
K1 C23 C24 C25 65.6(2) . . . . ?
C22 C23 C24 K1 -64.7(2) . . . . ?
N1 K1 C24 C23 59.05(15) . . . . ?
C2 K1 C24 C23 125.68(14) . . . . ?
C7 K1 C24 C23 155.54(14) . . . . ?
C26 K1 C24 C23 94.24(16) . . . . ?
C21 K1 C24 C23 61.36(14) . . . . ?
C25 K1 C24 C23 124.5(2) . . . . ?
C34 K1 C24 C23 -17.30(16) . . . . ?
C6 K1 C24 C23 -171.02(13) . . . . ?
C3 K1 C24 C23 137.05(14) . . . . ?
C22 K1 C24 C23 29.05(13) . . . . ?
C5 K1 C24 C23 -176.89(14) . . . . ?
N1 K1 C24 C25 -65.49(15) . . . . ?
C2 K1 C24 C25 1.15(17) . . . . ?
C7 K1 C24 C25 31.0(2) . . . . ?
C26 K1 C24 C25 -30.29(13) . . . . ?
C21 K1 C24 C25 -63.17(14) . . . . ?
C34 K1 C24 C25 -141.83(13) . . . . ?
C6 K1 C24 C25 64.44(16) . . . . ?
C3 K1 C24 C25 12.52(15) . . . . ?
C22 K1 C24 C25 -95.48(15) . . . . ?
C5 K1 C24 C25 58.58(15) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
K1 C24 C25 C26 67.7(2) . . . . ?
C23 C24 C25 K1 -67.7(2) . . . . ?
N1 K1 C25 C26 -2.39(14) . . . . ?
C2 K1 C25 C26 56.40(14) . . . . ?
C7 K1 C25 C26 74.21(15) . . . . ?
C21 K1 C25 C26 -29.84(12) . . . . ?
C34 K1 C25 C26 -72.66(16) . . . . ?
C6 K1 C25 C26 103.65(14) . . . . ?
C3 K1 C25 C26 67.50(14) . . . . ?
C22 K1 C25 C26 -62.73(13) . . . . ?
C24 K1 C25 C26 -124.5(2) . . . . ?
C5 K1 C25 C26 108.80(14) . . . . ?
N1 K1 C25 C24 122.10(14) . . . . ?
C2 K1 C25 C24 -179.10(13) . . . . ?
C7 K1 C25 C24 -161.29(13) . . . . ?
C26 K1 C25 C24 124.5(2) . . . . ?
C21 K1 C25 C24 94.66(15) . . . . ?
C34 K1 C25 C24 51.84(17) . . . . ?
C6 K1 C25 C24 -131.85(14) . . . . ?
C3 K1 C25 C24 -168.00(14) . . . . ?
C22 K1 C25 C24 61.77(14) . . . . ?
C5 K1 C25 C24 -126.70(14) . . . . ?
C24 C25 C26 C21 -0.9(3) . . . . ?
K1 C25 C26 C21 69.24(19) . . . . ?
C24 C25 C26 K1 -70.1(2) . . . . ?
C22 C21 C26 C25 0.7(3) . . . . ?
C20 C21 C26 C25 179.7(2) . . . . ?
K1 C21 C26 C25 -69.5(2) . . . . ?
C22 C21 C26 K1 70.21(18) . . . . ?
C20 C21 C26 K1 -110.82(18) . . . . ?
N1 K1 C26 C25 177.62(14) . . . . ?
C2 K1 C26 C25 -127.11(14) . . . . ?
C7 K1 C26 C25 -121.03(14) . . . . ?
C21 K1 C26 C25 125.2(2) . . . . ?
C34 K1 C26 C25 126.80(13) . . . . ?
C6 K1 C26 C25 -92.35(15) . . . . ?
C3 K1 C26 C25 -108.00(14) . . . . ?
C22 K1 C26 C25 94.22(15) . . . . ?
C24 K1 C26 C25 29.87(13) . . . . ?
C5 K1 C26 C25 -75.90(14) . . . . ?
N1 K1 C26 C21 52.41(13) . . . . ?
C2 K1 C26 C21 107.68(13) . . . . ?
C7 K1 C26 C21 113.76(13) . . . . ?
C25 K1 C26 C21 -125.2(2) . . . . ?
C34 K1 C26 C21 1.59(15) . . . . ?
C6 K1 C26 C21 142.43(12) . . . . ?
C3 K1 C26 C21 126.79(13) . . . . ?
C22 K1 C26 C21 -30.99(12) . . . . ?
C24 K1 C26 C21 -95.34(15) . . . . ?
C5 K1 C26 C21 158.89(13) . . . . ?
C16 C15 C27 C40 27.4(3) . . . . ?
C14 C15 C27 C40 -154.24(19) . . . . ?
C16 C15 C27 C34 -100.6(2) . . . . ?
C14 C15 C27 C34 77.7(2) . . . . ?
C19 C20 C28 C29 73.5(3) . . . . ?
C21 C20 C28 C29 -51.0(3) . . . . ?
C19 C20 C28 C33 -109.2(2) . . . . ?
C21 C20 C28 C33 126.3(2) . . . . ?
C33 C28 C29 C30 0.5(3) . . . . ?
C20 C28 C29 C30 177.9(2) . . . . ?
C28 C29 C30 C31 -1.3(3) . . . . ?
C29 C30 C31 C32 1.2(4) . . . . ?
C30 C31 C32 C33 -0.3(4) . . . . ?
C31 C32 C33 C28 -0.6(3) . . . . ?
C29 C28 C33 C32 0.5(3) . . . . ?
C20 C28 C33 C32 -177.0(2) . . . . ?
C15 C27 C34 C35 24.2(3) . . . . ?
C40 C27 C34 C35 -105.6(2) . . . . ?
C15 C27 C34 C39 -154.1(2) . . . . ?
C40 C27 C34 C39 76.1(3) . . . . ?
C15 C27 C34 K1 -65.73(18) . . . . ?
C40 C27 C34 K1 164.42(14) . . . . ?
N1 K1 C34 C35 -114.32(14) . . . . ?
C2 K1 C34 C35 -160.08(13) . . . . ?
C7 K1 C34 C35 175.98(13) . . . . ?
C26 K1 C34 C35 -58.74(15) . . . . ?
C21 K1 C34 C35 -58.06(13) . . . . ?
C25 K1 C34 C35 -29.42(17) . . . . ?
C6 K1 C34 C35 153.81(13) . . . . ?
C3 K1 C34 C35 -156.29(12) . . . . ?
C22 K1 C34 C35 -37.06(13) . . . . ?
C24 K1 C34 C35 -7.52(15) . . . . ?
C5 K1 C34 C35 148.79(13) . . . . ?
N1 K1 C34 C39 125.25(15) . . . . ?
C2 K1 C34 C39 79.49(14) . . . . ?
C7 K1 C34 C39 55.55(14) . . . . ?
C26 K1 C34 C39 -179.17(13) . . . . ?
C21 K1 C34 C39 -178.49(14) . . . . ?
C25 K1 C34 C39 -149.85(13) . . . . ?
C6 K1 C34 C39 33.38(15) . . . . ?
C3 K1 C34 C39 83.28(15) . . . . ?
C22 K1 C34 C39 -157.49(14) . . . . ?
C24 K1 C34 C39 -127.95(14) . . . . ?
C5 K1 C34 C39 28.36(16) . . . . ?
N1 K1 C34 C27 7.77(12) . . . . ?
C2 K1 C34 C27 -37.99(14) . . . . ?
C7 K1 C34 C27 -61.93(14) . . . . ?
C26 K1 C34 C27 63.35(15) . . . . ?
C21 K1 C34 C27 64.03(14) . . . . ?
C25 K1 C34 C27 92.67(15) . . . . ?
C6 K1 C34 C27 -84.10(14) . . . . ?
C3 K1 C34 C27 -34.20(16) . . . . ?
C22 K1 C34 C27 85.03(14) . . . . ?
C24 K1 C34 C27 114.57(13) . . . . ?
C5 K1 C34 C27 -89.12(14) . . . . ?
C39 C34 C35 C36 1.5(3) . . . . ?
C27 C34 C35 C36 -176.8(2) . . . . ?
K1 C34 C35 C36 -72.3(2) . . . . ?
C39 C34 C35 K1 73.86(18) . . . . ?
C27 C34 C35 K1 -104.49(19) . . . . ?
N1 K1 C35 C36 -176.42(15) . . . . ?
C2 K1 C35 C36 148.58(14) . . . . ?
C7 K1 C35 C36 120.31(15) . . . . ?
C26 K1 C35 C36 -103.61(15) . . . . ?
C21 K1 C35 C36 -112.15(15) . . . . ?
C25 K1 C35 C36 -77.06(16) . . . . ?
C34 K1 C35 C36 124.7(2) . . . . ?
C6 K1 C35 C36 93.48(16) . . . . ?
C3 K1 C35 C36 162.47(14) . . . . ?
C22 K1 C35 C36 -95.86(15) . . . . ?
C24 K1 C35 C36 -61.87(15) . . . . ?
C5 K1 C35 C36 77.41(18) . . . . ?
N1 K1 C35 C34 58.85(13) . . . . ?
C2 K1 C35 C34 23.86(16) . . . . ?
C7 K1 C35 C34 -4.42(15) . . . . ?
C26 K1 C35 C34 131.67(13) . . . . ?
C21 K1 C35 C34 123.13(13) . . . . ?
C25 K1 C35 C34 158.21(12) . . . . ?
C6 K1 C35 C34 -31.25(15) . . . . ?
C3 K1 C35 C34 37.74(19) . . . . ?
C22 K1 C35 C34 139.41(14) . . . . ?
C24 K1 C35 C34 173.40(13) . . . . ?
C5 K1 C35 C34 -47.31(18) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
K1 C35 C36 C37 -67.6(2) . . . . ?
C34 C35 C36 K1 67.9(2) . . . . ?
N1 K1 C36 C35 3.58(16) . . . . ?
C2 K1 C36 C35 -45.68(19) . . . . ?
C7 K1 C36 C35 -71.97(16) . . . . ?
C26 K1 C36 C35 85.94(15) . . . . ?
C21 K1 C36 C35 68.26(15) . . . . ?
C25 K1 C36 C35 111.62(15) . . . . ?
C34 K1 C36 C35 -30.38(13) . . . . ?
C6 K1 C36 C35 -101.94(15) . . . . ?
C3 K1 C36 C35 -53.4(4) . . . . ?
C22 K1 C36 C35 75.46(15) . . . . ?
C24 K1 C36 C35 117.81(15) . . . . ?
C5 K1 C36 C35 -128.46(15) . . . . ?
N1 K1 C36 C37 129.54(15) . . . . ?
C2 K1 C36 C37 80.28(18) . . . . ?
C7 K1 C36 C37 54.00(17) . . . . ?
C26 K1 C36 C37 -148.10(14) . . . . ?
C21 K1 C36 C37 -165.77(15) . . . . ?
C25 K1 C36 C37 -122.41(15) . . . . ?
C34 K1 C36 C37 95.58(17) . . . . ?
C6 K1 C36 C37 24.02(17) . . . . ?
C3 K1 C36 C37 72.6(3) . . . . ?
C22 K1 C36 C37 -158.58(16) . . . . ?
C24 K1 C36 C37 -116.23(15) . . . . ?
C5 K1 C36 C37 -2.50(19) . . . . ?
C35 C36 C37 C38 -1.1(4) . . . . ?
K1 C36 C37 C38 -65.0(2) . . . . ?
C35 C36 C37 K1 63.9(2) . . . . ?
N1 K1 C37 C38 68.65(16) . . . . ?
C2 K1 C37 C38 1.07(18) . . . . ?
C7 K1 C37 C38 -9.43(16) . . . . ?
C26 K1 C37 C38 166.55(13) . . . . ?
C21 K1 C37 C38 141.59(14) . . . . ?
C25 K1 C37 C38 -168.18(14) . . . . ?
C34 K1 C37 C38 63.24(14) . . . . ?
C6 K1 C37 C38 -33.90(15) . . . . ?
C3 K1 C37 C38 -31.3(2) . . . . ?
C22 K1 C37 C38 145.89(15) . . . . ?
C24 K1 C37 C38 -171.15(15) . . . . ?
C5 K1 C37 C38 -56.37(16) . . . . ?
N1 K1 C37 C36 -56.89(16) . . . . ?
C2 K1 C37 C36 -124.47(15) . . . . ?
C7 K1 C37 C36 -134.97(15) . . . . ?
C26 K1 C37 C36 41.01(18) . . . . ?
C21 K1 C37 C36 16.05(17) . . . . ?
C25 K1 C37 C36 66.29(16) . . . . ?
C34 K1 C37 C36 -62.30(15) . . . . ?
C6 K1 C37 C36 -159.44(15) . . . . ?
C3 K1 C37 C36 -156.87(15) . . . . ?
C22 K1 C37 C36 20.35(15) . . . . ?
C24 K1 C37 C36 63.31(15) . . . . ?
C5 K1 C37 C36 178.09(15) . . . . ?
C36 C37 C38 C39 -0.1(4) . . . . ?
K1 C37 C38 C39 -65.5(2) . . . . ?
C36 C37 C38 K1 65.4(2) . . . . ?
N1 K1 C38 C37 -119.36(14) . . . . ?
C2 K1 C38 C37 -179.18(14) . . . . ?
C7 K1 C38 C37 171.08(15) . . . . ?
C26 K1 C38 C37 -23.5(2) . . . . ?
C21 K1 C38 C37 -50.39(17) . . . . ?
C25 K1 C38 C37 16.56(19) . . . . ?
C34 K1 C38 C37 -94.69(16) . . . . ?
C6 K1 C38 C37 146.31(15) . . . . ?
C3 K1 C38 C37 160.98(14) . . . . ?
C22 K1 C38 C37 -37.23(16) . . . . ?
C24 K1 C38 C37 9.90(16) . . . . ?
C5 K1 C38 C37 128.63(15) . . . . ?
N1 K1 C38 C39 5.13(16) . . . . ?
C2 K1 C38 C39 -54.68(16) . . . . ?
C7 K1 C38 C39 -64.43(15) . . . . ?
C26 K1 C38 C39 100.98(19) . . . . ?
C21 K1 C38 C39 74.10(17) . . . . ?
C25 K1 C38 C39 141.05(14) . . . . ?
C34 K1 C38 C39 29.80(13) . . . . ?
C6 K1 C38 C39 -89.19(15) . . . . ?
C3 K1 C38 C39 -74.53(16) . . . . ?
C22 K1 C38 C39 87.26(15) . . . . ?
C24 K1 C38 C39 134.39(14) . . . . ?
C5 K1 C38 C39 -106.88(15) . . . . ?
C37 C38 C39 C34 2.0(4) . . . . ?
K1 C38 C39 C34 -67.4(2) . . . . ?
C37 C38 C39 K1 69.4(2) . . . . ?
C35 C34 C39 C38 -2.7(3) . . . . ?
C27 C34 C39 C38 175.7(2) . . . . ?
K1 C34 C39 C38 71.3(2) . . . . ?
C35 C34 C39 K1 -74.01(18) . . . . ?
C27 C34 C39 K1 104.42(18) . . . . ?
N1 K1 C39 C38 -175.01(15) . . . . ?
C2 K1 C39 C38 129.95(15) . . . . ?
C7 K1 C39 C38 112.28(15) . . . . ?
C26 K1 C39 C38 -124.34(16) . . . . ?
C21 K1 C39 C38 -123.87(15) . . . . ?
C25 K1 C39 C38 -70.6(2) . . . . ?
C34 K1 C39 C38 -125.7(2) . . . . ?
C6 K1 C39 C38 87.23(15) . . . . ?
C3 K1 C39 C38 121.34(15) . . . . ?
C22 K1 C39 C38 -101.79(15) . . . . ?
C24 K1 C39 C38 -58.47(17) . . . . ?
C5 K1 C39 C38 77.63(16) . . . . ?
N1 K1 C39 C34 -49.34(14) . . . . ?
C2 K1 C39 C34 -104.38(14) . . . . ?
C7 K1 C39 C34 -122.05(15) . . . . ?
C26 K1 C39 C34 1.3(2) . . . . ?
C21 K1 C39 C34 1.80(16) . . . . ?
C25 K1 C39 C34 55.0(2) . . . . ?
C6 K1 C39 C34 -147.10(15) . . . . ?
C3 K1 C39 C34 -112.98(14) . . . . ?
C22 K1 C39 C34 23.89(15) . . . . ?
C24 K1 C39 C34 67.20(16) . . . . ?
C5 K1 C39 C34 -156.70(14) . . . . ?
C15 C27 C40 C41 -84.0(3) . . . . ?
C34 C27 C40 C41 42.9(3) . . . . ?
C15 C27 C40 C45 97.0(2) . . . . ?
C34 C27 C40 C45 -136.1(2) . . . . ?
C45 C40 C41 C42 -0.8(3) . . . . ?
C27 C40 C41 C42 -179.8(2) . . . . ?
C40 C41 C42 C43 1.1(4) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
C43 C44 C45 C40 0.9(4) . . . . ?
C41 C40 C45 C44 -0.2(3) . . . . ?
C27 C40 C45 C44 178.9(2) . . . . ?
C16 C17 C46 C48 136.1(2) . . . . ?
C18 C17 C46 C48 -47.8(3) . . . . ?
C16 C17 C46 C47 -97.8(3) . . . . ?
C18 C17 C46 C47 78.4(3) . . . . ?
N2 C1 C49 C51 31.5(2) . . . . ?
N1 C1 C49 C51 -151.8(2) . . . . ?
N2 C1 C49 C52 -85.7(2) . . . . ?
N1 C1 C49 C52 91.0(2) . . . . ?
N2 C1 C49 C50 153.35(19) . . . . ?
N1 C1 C49 C50 -30.0(3) . . . . ?
C51 C49 C50 C53 -56.6(2) . . . . ?
C52 C49 C50 C53 58.5(2) . . . . ?
C1 C49 C50 C53 -179.90(18) . . . . ?
C52 C49 C51 C55 -57.1(2) . . . . ?
C50 C49 C51 C55 57.5(2) . . . . ?
C1 C49 C51 C55 -174.61(18) . . . . ?
C51 C49 C52 C57 56.7(2) . . . . ?
C50 C49 C52 C57 -57.8(2) . . . . ?
C1 C49 C52 C57 175.18(17) . . . . ?
C49 C50 C53 C54 59.9(2) . . . . ?
C49 C50 C53 C58 -61.2(2) . . . . ?
C58 C53 C54 C55 59.9(2) . . . . ?
C50 C53 C54 C55 -60.1(2) . . . . ?
C53 C54 C55 C56 -59.5(2) . . . . ?
C53 C54 C55 C51 59.7(2) . . . . ?
C49 C51 C55 C56 59.6(2) . . . . ?
C49 C51 C55 C54 -60.4(2) . . . . ?
C54 C55 C56 C57 59.4(2) . . . . ?
C51 C55 C56 C57 -60.1(2) . . . . ?
C55 C56 C57 C58 -59.0(2) . . . . ?
C55 C56 C57 C52 60.7(2) . . . . ?
C49 C52 C57 C58 60.2(2) . . . . ?
C49 C52 C57 C56 -59.8(2) . . . . ?
C54 C53 C58 C57 -60.0(2) . . . . ?
C50 C53 C58 C57 61.1(2) . . . . ?
C56 C57 C58 C53 59.1(2) . . . . ?
C52 C57 C58 C53 -60.8(2) . . . . ?
C65 C60 C61 C62 0.7(4) . . . . ?
C59 C60 C61 C62 179.9(3) . . . . ?
C60 C61 C62 C63 -1.4(5) . . . . ?
C61 C62 C63 C64 1.1(5) . . . . ?
C62 C63 C64 C65 -0.3(4) . . . . ?
C63 C64 C65 C60 -0.3(4) . . . . ?
C61 C60 C65 C64 0.1(4) . . . . ?
C59 C60 C65 C64 -179.1(3) . . . . ?
C72 C67 C68 C69 -0.4(5) . . . . ?
C66 C67 C68 C69 178.6(3) . . . . ?
C67 C68 C69 C70 0.7(5) . . . . ?
C68 C69 C70 C71 0.1(5) . . . . ?
C69 C70 C71 C72 -1.1(5) . . . . ?
C68 C67 C72 C71 -0.5(5) . . . . ?
C66 C67 C72 C71 -179.6(3) . . . . ?
C70 C71 C72 C67 1.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.18
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_compound3S
_database_code_depnum_ccdc_archive 'CCDC 1589245'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H72 N2'
_chemical_formula_weight         881.25

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.7693(7)
_cell_length_b                   13.8287(7)
_cell_length_c                   18.7281(9)
_cell_angle_alpha                97.154(2)
_cell_angle_beta                 93.116(2)
_cell_angle_gamma                112.207(2)
_cell_volume                     2546.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10066
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.11

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   'Sortav (Blessing)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex X8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43347
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         26.11
_reflns_number_total             10066
_reflns_number_gt                5943
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. One molecule of toluene of
 crystallisation in the asymmetric unit was refined with its carbon atoms
 set as anisotropic.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0812P)²+2.5698P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10066
_refine_ls_number_parameters     611
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.1996
_refine_ls_wR_factor_gt          0.1656
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4985(2) 0.72537(17) 0.24904(12) 0.0160(5) Uani 1 1 d . . .
H1 H 0.5864 0.7433 0.2539 0.019 Uiso 1 1 calc R . .
C1 C 0.4526(3) 0.7853(2) 0.21098(14) 0.0148(6) Uani 1 1 d . . .
N2 N 0.3240(2) 0.75978(18) 0.20177(12) 0.0200(5) Uani 1 1 d . . .
C2 C 0.5668(3) 0.8789(2) 0.18603(15) 0.0167(6) Uani 1 1 d . . .
C3 C 0.5590(3) 0.9833(2) 0.22088(16) 0.0226(7) Uani 1 1 d . . .
H00F H 0.4696 0.9836 0.2058 0.027 Uiso 1 1 calc R . .
H00H H 0.5694 0.9889 0.2743 0.027 Uiso 1 1 calc R . .
C4 C 0.7089(3) 0.8836(2) 0.20968(16) 0.0199(6) Uani 1 1 d . . .
H00D H 0.7213 0.8887 0.2630 0.024 Uiso 1 1 calc R . .
H00E H 0.7174 0.8178 0.1877 0.024 Uiso 1 1 calc R . .
C5 C 0.5533(3) 0.8720(2) 0.10273(15) 0.0197(6) Uani 1 1 d . . .
H00B H 0.5612 0.8063 0.0800 0.024 Uiso 1 1 calc R . .
H00C H 0.4634 0.8694 0.0856 0.024 Uiso 1 1 calc R . .
C6 C 0.6637(3) 0.9681(2) 0.08011(16) 0.0241(7) Uani 1 1 d . . .
H00W H 0.6524 0.9630 0.0262 0.029 Uiso 1 1 calc R . .
C7 C 0.6514(3) 1.0698(2) 0.11524(17) 0.0301(8) Uani 1 1 d . . .
H01C H 0.5616 1.0688 0.0996 0.036 Uiso 1 1 calc R . .
H01D H 0.7211 1.1319 0.0999 0.036 Uiso 1 1 calc R . .
C8 C 0.6700(3) 1.0779(2) 0.19788(17) 0.0284(7) Uani 1 1 d . . .
H015 H 0.6627 1.1446 0.2208 0.034 Uiso 1 1 calc R . .
C9 C 0.8085(3) 1.0805(2) 0.22167(18) 0.0301(8) Uani 1 1 d . . .
H01A H 0.8214 1.0865 0.2750 0.036 Uiso 1 1 calc R . .
H01B H 0.8795 1.1425 0.2070 0.036 Uiso 1 1 calc R . .
C10 C 0.8189(3) 0.9791(2) 0.18629(16) 0.0252(7) Uani 1 1 d . . .
H00S H 0.9094 0.9800 0.2023 0.030 Uiso 1 1 calc R . .
C11 C 0.8022(3) 0.9699(2) 0.10411(16) 0.0263(7) Uani 1 1 d . . .
H00I H 0.8103 0.9041 0.0816 0.032 Uiso 1 1 calc R . .
H00N H 0.8736 1.0307 0.0886 0.032 Uiso 1 1 calc R . .
C12 C 0.2557(3) 0.8053(2) 0.15854(15) 0.0192(6) Uani 1 1 d . . .
C13 C 0.2129(3) 0.8834(2) 0.18998(16) 0.0216(7) Uani 1 1 d . . .
C14 C 0.1412(3) 0.9224(2) 0.14557(17) 0.0248(7) Uani 1 1 d . . .
H00O H 0.1152 0.9773 0.1660 0.030 Uiso 1 1 calc R . .
C15 C 0.1069(3) 0.8833(2) 0.07268(16) 0.0246(7) Uani 1 1 d . . .
H00U H 0.0592 0.9119 0.0432 0.030 Uiso 1 1 calc R . .
C16 C 0.1427(3) 0.8020(2) 0.04291(16) 0.0220(7) Uani 1 1 d . . .
H00K H 0.1171 0.7739 -0.0070 0.026 Uiso 1 1 calc R . .
C17 C 0.2154(3) 0.7609(2) 0.08469(15) 0.0194(6) Uani 1 1 d . . .
C18 C 0.2360(3) 0.9195(2) 0.27134(16) 0.0262(7) Uani 1 1 d . . .
H00X H 0.3195 0.9111 0.2901 0.031 Uiso 1 1 calc R . .
C19 C 0.2557(4) 1.0347(3) 0.29390(19) 0.0426(9) Uani 1 1 d . . .
H01Y H 0.3253 1.0799 0.2675 0.064 Uiso 1 1 calc R . .
H H 0.2839 1.0553 0.3461 0.064 Uiso 1 1 calc R . .
HA H 0.1706 1.0428 0.2827 0.064 Uiso 1 1 calc R . .
C20 C 0.1179(3) 0.8465(3) 0.30565(18) 0.0383(9) Uani 1 1 d . . .
H01S H 0.0345 0.8530 0.2879 0.058 Uiso 1 1 calc R . .
H01T H 0.1341 0.8664 0.3584 0.058 Uiso 1 1 calc R . .
H01U H 0.1093 0.7732 0.2926 0.058 Uiso 1 1 calc R . .
C21 C 0.2429(3) 0.6652(2) 0.05436(15) 0.0212(6) Uani 1 1 d . . .
H00M H 0.3330 0.6736 0.0776 0.025 Uiso 1 1 calc R . .
C22 C 0.2471(4) 0.6509(3) -0.02753(17) 0.0326(8) Uani 1 1 d . . .
H01J H 0.1577 0.6367 -0.0519 0.049 Uiso 1 1 calc R . .
H01K H 0.2730 0.5913 -0.0425 0.049 Uiso 1 1 calc R . .
H01L H 0.3132 0.7155 -0.0408 0.049 Uiso 1 1 calc R . .
C23 C 0.1372(3) 0.5668(2) 0.07593(18) 0.0293(7) Uani 1 1 d . . .
H01E H 0.1455 0.5722 0.1288 0.044 Uiso 1 1 calc R . .
H01F H 0.1512 0.5040 0.0544 0.044 Uiso 1 1 calc R . .
H01G H 0.0468 0.5612 0.0585 0.044 Uiso 1 1 calc R . .
C24 C 0.4217(3) 0.6372(2) 0.28205(14) 0.0161(6) Uani 1 1 d . . .
C25 C 0.3894(3) 0.5339(2) 0.24624(14) 0.0156(6) Uani 1 1 d . . .
C26 C 0.3327(3) 0.4502(2) 0.28412(14) 0.0178(6) Uani 1 1 d . . .
H00A H 0.3125 0.3801 0.2607 0.021 Uiso 1 1 calc R . .
C27 C 0.3049(3) 0.4659(2) 0.35527(15) 0.0215(7) Uani 1 1 d . . .
C28 C 0.3383(3) 0.5683(2) 0.38942(15) 0.0200(6) Uani 1 1 d . . .
H007 H 0.3201 0.5799 0.4381 0.024 Uiso 1 1 calc R . .
C29 C 0.3978(3) 0.6548(2) 0.35438(15) 0.0182(6) Uani 1 1 d . . .
C30 C 0.4170(3) 0.5159(2) 0.16725(14) 0.0160(6) Uani 1 1 d . . .
H009 H 0.3683 0.5502 0.1391 0.019 Uiso 1 1 calc R . .
C31 C 0.5655(3) 0.5678(2) 0.15648(15) 0.0186(6) Uani 1 1 d . . .
C32 C 0.6678(3) 0.5818(2) 0.20958(16) 0.0236(7) Uani 1 1 d . . .
H00G H 0.6456 0.5598 0.2550 0.028 Uiso 1 1 calc R . .
C33 C 0.8026(3) 0.6274(2) 0.19762(18) 0.0299(8) Uani 1 1 d . . .
H011 H 0.8717 0.6361 0.2346 0.036 Uiso 1 1 calc R . .
C34 C 0.8359(3) 0.6599(2) 0.13197(19) 0.0324(8) Uani 1 1 d . . .
H01R H 0.9279 0.6917 0.1239 0.039 Uiso 1 1 calc R . .
C35 C 0.7350(3) 0.6462(2) 0.07795(18) 0.0306(8) Uani 1 1 d . . .
H017 H 0.7577 0.6681 0.0326 0.037 Uiso 1 1 calc R . .
C36 C 0.6004(3) 0.6002(2) 0.09001(16) 0.0237(7) Uani 1 1 d . . .
H00Q H 0.5315 0.5907 0.0527 0.028 Uiso 1 1 calc R . .
C37 C 0.3576(3) 0.3982(2) 0.13556(14) 0.0188(6) Uani 1 1 d . . .
C38 C 0.4370(3) 0.3415(2) 0.11970(17) 0.0283(7) Uani 1 1 d . . .
H013 H 0.5325 0.3764 0.1265 0.034 Uiso 1 1 calc R . .
C39 C 0.3780(4) 0.2337(3) 0.09394(19) 0.0379(9) Uani 1 1 d . . .
H01O H 0.4338 0.1956 0.0835 0.046 Uiso 1 1 calc R . .
C40 C 0.2406(4) 0.1815(3) 0.08334(17) 0.0353(8) Uani 1 1 d . . .
H01I H 0.2010 0.1078 0.0657 0.042 Uiso 1 1 calc R . .
C41 C 0.1603(3) 0.2375(2) 0.09864(16) 0.0300(8) Uani 1 1 d . . .
H012 H 0.0648 0.2021 0.0917 0.036 Uiso 1 1 calc R . .
C42 C 0.2180(3) 0.3445(2) 0.12385(15) 0.0240(7) Uani 1 1 d . . .
H00J H 0.1617 0.3824 0.1334 0.029 Uiso 1 1 calc R . .
C43 C 0.4498(3) 0.7691(2) 0.39406(15) 0.0199(6) Uani 1 1 d . . .
H00L H 0.4226 0.8107 0.3609 0.024 Uiso 1 1 calc R . .
C44 C 0.6032(3) 0.8178(2) 0.40659(15) 0.0220(7) Uani 1 1 d . . .
C45 C 0.6810(3) 0.7573(3) 0.40387(16) 0.0280(7) Uani 1 1 d . . .
H00Y H 0.6375 0.6823 0.3959 0.034 Uiso 1 1 calc R . .
C46 C 0.8202(3) 0.8038(3) 0.41250(18) 0.0361(8) Uani 1 1 d . . .
H01N H 0.8714 0.7608 0.4099 0.043 Uiso 1 1 calc R . .
C47 C 0.8849(3) 0.9121(3) 0.42488(18) 0.0382(9) Uani 1 1 d . . .
H01Q H 0.9807 0.9443 0.4302 0.046 Uiso 1 1 calc R . .
C48 C 0.8096(3) 0.9740(3) 0.42955(18) 0.0372(8) Uani 1 1 d . . .
H01P H 0.8537 1.0488 0.4396 0.045 Uiso 1 1 calc R . .
C49 C 0.6703(3) 0.9272(2) 0.41962(16) 0.0292(7) Uani 1 1 d . . .
H019 H 0.6196 0.9706 0.4217 0.035 Uiso 1 1 calc R . .
C50 C 0.3827(3) 0.7780(2) 0.46283(15) 0.0218(7) Uani 1 1 d . . .
C51 C 0.4526(3) 0.8097(2) 0.53152(16) 0.0273(7) Uani 1 1 d . . .
H00T H 0.5477 0.8299 0.5369 0.033 Uiso 1 1 calc R . .
C52 C 0.3856(4) 0.8124(3) 0.59278(17) 0.0329(8) Uani 1 1 d . . .
H018 H 0.4355 0.8346 0.6394 0.039 Uiso 1 1 calc R . .
C53 C 0.2481(4) 0.7833(3) 0.58657(18) 0.0354(8) Uani 1 1 d . . .
H01H H 0.2025 0.7841 0.6285 0.042 Uiso 1 1 calc R . .
C54 C 0.1769(3) 0.7529(3) 0.51824(19) 0.0359(8) Uani 1 1 d . . .
H01M H 0.0819 0.7335 0.5131 0.043 Uiso 1 1 calc R . .
C55 C 0.2438(3) 0.7505(2) 0.45737(17) 0.0298(8) Uani 1 1 d . . .
H010 H 0.1937 0.7297 0.4108 0.036 Uiso 1 1 calc R . .
C56 C 0.2419(3) 0.3722(2) 0.39479(16) 0.0284(7) Uani 1 1 d . . .
H014 H 0.2146 0.3991 0.4409 0.034 Uiso 1 1 calc R . .
C57 C 0.1158(4) 0.2869(3) 0.3520(2) 0.0465(10) Uani 1 1 d . . .
H01V H 0.0508 0.3179 0.3398 0.070 Uiso 1 1 calc R . .
H01W H 0.0754 0.2312 0.3812 0.070 Uiso 1 1 calc R . .
H01X H 0.1400 0.2566 0.3074 0.070 Uiso 1 1 calc R . .
C58 C 0.3425(4) 0.3252(3) 0.4146(2) 0.0594(12) Uani 1 1 d . . .
H01Z H 0.3716 0.2984 0.3704 0.089 Uiso 1 1 calc R . .
HB H 0.3002 0.2669 0.4415 0.089 Uiso 1 1 calc R . .
HC H 0.4209 0.3796 0.4447 0.089 Uiso 1 1 calc R . .
C59 C 0.7590(6) 0.4820(4) 0.4088(3) 0.0896(17) Uani 1 1 d U . .
H4AA H 0.7216 0.5354 0.4028 0.134 Uiso 1 1 calc R . .
HD H 0.8276 0.5078 0.4508 0.134 Uiso 1 1 calc R . .
HE H 0.6866 0.4164 0.4163 0.134 Uiso 1 1 calc R . .
C60 C 0.8199(7) 0.4621(4) 0.3445(3) 0.0792(16) Uani 1 1 d . . .
C61 C 0.9550(5) 0.5095(4) 0.3420(3) 0.0623(12) Uani 1 1 d . . .
H1AA H 1.0124 0.5536 0.3835 0.075 Uiso 1 1 calc R . .
C62 C 1.0100(5) 0.4920(5) 0.2753(3) 0.0818(16) Uani 1 1 d . . .
H3AA H 1.1023 0.5323 0.2713 0.098 Uiso 1 1 calc R . .
C63 C 0.9372(5) 0.4229(4) 0.2208(2) 0.0575(12) Uani 1 1 d . . .
H0AA H 0.9772 0.4074 0.1793 0.069 Uiso 1 1 calc R . .
C64 C 0.7944(5) 0.3700(3) 0.2242(2) 0.0649(13) Uani 1 1 d . . .
H2AA H 0.7384 0.3207 0.1841 0.078 Uiso 1 1 calc R . .
C65 C 0.7416(4) 0.3908(3) 0.28407(19) 0.0404(9) Uani 1 1 d . . .
H01 H 0.6473 0.3559 0.2858 0.049 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.363(3) . ?
N1 C24 1.426(3) . ?
N1 H1 0.8800 . ?
C1 N2 1.289(3) . ?
C1 C2 1.554(4) . ?
N2 C12 1.415(4) . ?
C2 C3 1.542(4) . ?
C2 C4 1.545(4) . ?
C2 C5 1.547(4) . ?
C3 C8 1.530(4) . ?
C3 H00F 0.9900 . ?
C3 H00H 0.9900 . ?
C4 C10 1.535(4) . ?
C4 H00D 0.9900 . ?
C4 H00E 0.9900 . ?
C5 C6 1.536(4) . ?
C5 H00B 0.9900 . ?
C5 H00C 0.9900 . ?
C6 C11 1.525(4) . ?
C6 C7 1.532(4) . ?
C6 H00W 1.0000 . ?
C7 C8 1.534(4) . ?
C7 H01C 0.9900 . ?
C7 H01D 0.9900 . ?
C8 C9 1.520(4) . ?
C8 H015 1.0000 . ?
C9 C10 1.520(4) . ?
C9 H01A 0.9900 . ?
C9 H01B 0.9900 . ?
C10 C11 1.523(4) . ?
C10 H00S 1.0000 . ?
C11 H00I 0.9900 . ?
C11 H00N 0.9900 . ?
C12 C13 1.406(4) . ?
C12 C17 1.414(4) . ?
C13 C14 1.390(4) . ?
C13 C18 1.519(4) . ?
C14 C15 1.379(4) . ?
C14 H00O 0.9500 . ?
C15 C16 1.385(4) . ?
C15 H00U 0.9500 . ?
C16 C17 1.389(4) . ?
C16 H00K 0.9500 . ?
C17 C21 1.513(4) . ?
C18 C19 1.526(4) . ?
C18 C20 1.526(4) . ?
C18 H00X 1.0000 . ?
C19 H01Y 0.9800 . ?
C19 H 0.9800 . ?
C19 HA 0.9800 . ?
C20 H01S 0.9800 . ?
C20 H01T 0.9800 . ?
C20 H01U 0.9800 . ?
C21 C23 1.525(4) . ?
C21 C22 1.527(4) . ?
C21 H00M 1.0000 . ?
C22 H01J 0.9800 . ?
C22 H01K 0.9800 . ?
C22 H01L 0.9800 . ?
C23 H01E 0.9800 . ?
C23 H01F 0.9800 . ?
C23 H01G 0.9800 . ?
C24 C29 1.401(4) . ?
C24 C25 1.404(4) . ?
C25 C26 1.391(4) . ?
C25 C30 1.533(4) . ?
C26 C27 1.391(4) . ?
C26 H00A 0.9500 . ?
C27 C28 1.381(4) . ?
C27 C56 1.522(4) . ?
C28 C29 1.390(4) . ?
C28 H007 0.9500 . ?
C29 C43 1.536(4) . ?
C30 C31 1.521(4) . ?
C30 C37 1.530(4) . ?
C30 H009 1.0000 . ?
C31 C32 1.383(4) . ?
C31 C36 1.398(4) . ?
C32 C33 1.391(4) . ?
C32 H00G 0.9500 . ?
C33 C34 1.381(5) . ?
C33 H011 0.9500 . ?
C34 C35 1.384(5) . ?
C34 H01R 0.9500 . ?
C35 C36 1.390(4) . ?
C35 H017 0.9500 . ?
C36 H00Q 0.9500 . ?
C37 C38 1.382(4) . ?
C37 C42 1.392(4) . ?
C38 C39 1.389(4) . ?
C38 H013 0.9500 . ?
C39 C40 1.369(5) . ?
C39 H01O 0.9500 . ?
C40 C41 1.382(5) . ?
C40 H01I 0.9500 . ?
C41 C42 1.378(4) . ?
C41 H012 0.9500 . ?
C42 H00J 0.9500 . ?
C43 C44 1.521(4) . ?
C43 C50 1.525(4) . ?
C43 H00L 1.0000 . ?
C44 C45 1.389(4) . ?
C44 C49 1.391(4) . ?
C45 C46 1.381(4) . ?
C45 H00Y 0.9500 . ?
C46 C47 1.375(5) . ?
C46 H01N 0.9500 . ?
C47 C48 1.382(5) . ?
C47 H01Q 0.9500 . ?
C48 C49 1.381(4) . ?
C48 H01P 0.9500 . ?
C49 H019 0.9500 . ?
C50 C51 1.385(4) . ?
C50 C55 1.391(4) . ?
C51 C52 1.393(4) . ?
C51 H00T 0.9500 . ?
C52 C53 1.373(5) . ?
C52 H018 0.9500 . ?
C53 C54 1.385(5) . ?
C53 H01H 0.9500 . ?
C54 C55 1.385(4) . ?
C54 H01M 0.9500 . ?
C55 H010 0.9500 . ?
C56 C58 1.512(5) . ?
C56 C57 1.521(5) . ?
C56 H014 1.0000 . ?
C57 H01V 0.9800 . ?
C57 H01W 0.9800 . ?
C57 H01X 0.9800 . ?
C58 H01Z 0.9800 . ?
C58 HB 0.9800 . ?
C58 HC 0.9800 . ?
C59 C60 1.448(6) . ?
C59 H4AA 0.9800 . ?
C59 HD 0.9800 . ?
C59 HE 0.9800 . ?
C60 C61 1.358(7) . ?
C60 C65 1.397(6) . ?
C61 C62 1.444(7) . ?
C61 H1AA 0.9500 . ?
C62 C63 1.293(7) . ?
C62 H3AA 0.9500 . ?
C63 C64 1.441(6) . ?
C63 H0AA 0.9500 . ?
C64 C65 1.333(5) . ?
C64 H2AA 0.9500 . ?
C65 H01 0.9500 . ?

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
C1 N1 C24 128.1(2) . . ?
C1 N1 H1 116.0 . . ?
C24 N1 H1 116.0 . . ?
N2 C1 N1 117.5(2) . . ?
N2 C1 C2 128.7(2) . . ?
N1 C1 C2 113.8(2) . . ?
C1 N2 C12 126.2(2) . . ?
C3 C2 C4 107.5(2) . . ?
C3 C2 C5 109.1(2) . . ?
C4 C2 C5 107.3(2) . . ?
C3 C2 C1 108.6(2) . . ?
C4 C2 C1 112.6(2) . . ?
C5 C2 C1 111.7(2) . . ?
C8 C3 C2 110.4(2) . . ?
C8 C3 H00F 109.6 . . ?
C2 C3 H00F 109.6 . . ?
C8 C3 H00H 109.6 . . ?
C2 C3 H00H 109.6 . . ?
H00F C3 H00H 108.1 . . ?
C10 C4 C2 111.0(2) . . ?
C10 C4 H00D 109.4 . . ?
C2 C4 H00D 109.4 . . ?
C10 C4 H00E 109.4 . . ?
C2 C4 H00E 109.4 . . ?
H00D C4 H00E 108.0 . . ?
C6 C5 C2 110.4(2) . . ?
C6 C5 H00B 109.6 . . ?
C2 C5 H00B 109.6 . . ?
C6 C5 H00C 109.6 . . ?
C2 C5 H00C 109.6 . . ?
H00B C5 H00C 108.1 . . ?
C11 C6 C7 109.8(2) . . ?
C11 C6 C5 109.6(2) . . ?
C7 C6 C5 109.6(2) . . ?
C11 C6 H00W 109.3 . . ?
C7 C6 H00W 109.3 . . ?
C5 C6 H00W 109.3 . . ?
C6 C7 C8 109.2(2) . . ?
C6 C7 H01C 109.8 . . ?
C8 C7 H01C 109.8 . . ?
C6 C7 H01D 109.8 . . ?
C8 C7 H01D 109.8 . . ?
H01C C7 H01D 108.3 . . ?
C9 C8 C3 110.6(3) . . ?
C9 C8 C7 109.6(2) . . ?
C3 C8 C7 109.2(3) . . ?
C9 C8 H015 109.1 . . ?
C3 C8 H015 109.1 . . ?
C7 C8 H015 109.1 . . ?
C8 C9 C10 108.7(2) . . ?
C8 C9 H01A 109.9 . . ?
C10 C9 H01A 109.9 . . ?
C8 C9 H01B 109.9 . . ?
C10 C9 H01B 109.9 . . ?
H01A C9 H01B 108.3 . . ?
C9 C10 C11 110.6(3) . . ?
C9 C10 C4 109.5(2) . . ?
C11 C10 C4 109.5(2) . . ?
C9 C10 H00S 109.1 . . ?
C11 C10 H00S 109.1 . . ?
C4 C10 H00S 109.1 . . ?
C10 C11 C6 108.8(2) . . ?
C10 C11 H00I 109.9 . . ?
C6 C11 H00I 109.9 . . ?
C10 C11 H00N 109.9 . . ?
C6 C11 H00N 109.9 . . ?
H00I C11 H00N 108.3 . . ?
C13 C12 C17 120.1(3) . . ?
C13 C12 N2 120.8(2) . . ?
C17 C12 N2 118.6(2) . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 C18 120.5(3) . . ?
C12 C13 C18 120.8(3) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H00O 119.1 . . ?
C13 C14 H00O 119.1 . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H00U 120.3 . . ?
C16 C15 H00U 120.3 . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H00K 119.4 . . ?
C17 C16 H00K 119.4 . . ?
C16 C17 C12 118.8(3) . . ?
C16 C17 C21 121.4(3) . . ?
C12 C17 C21 119.6(2) . . ?
C13 C18 C19 114.2(3) . . ?
C13 C18 C20 108.7(2) . . ?
C19 C18 C20 110.4(3) . . ?
C13 C18 H00X 107.8 . . ?
C19 C18 H00X 107.8 . . ?
C20 C18 H00X 107.8 . . ?
C18 C19 H01Y 109.5 . . ?
C18 C19 H 109.5 . . ?
H01Y C19 H 109.5 . . ?
C18 C19 HA 109.5 . . ?
H01Y C19 HA 109.5 . . ?
H C19 HA 109.5 . . ?
C18 C20 H01S 109.5 . . ?
C18 C20 H01T 109.5 . . ?
H01S C20 H01T 109.5 . . ?
C18 C20 H01U 109.5 . . ?
H01S C20 H01U 109.5 . . ?
H01T C20 H01U 109.5 . . ?
C17 C21 C23 108.8(2) . . ?
C17 C21 C22 114.3(2) . . ?
C23 C21 C22 110.3(2) . . ?
C17 C21 H00M 107.7 . . ?
C23 C21 H00M 107.7 . . ?
C22 C21 H00M 107.7 . . ?
C21 C22 H01J 109.5 . . ?
C21 C22 H01K 109.5 . . ?
H01J C22 H01K 109.5 . . ?
C21 C22 H01L 109.5 . . ?
H01J C22 H01L 109.5 . . ?
H01K C22 H01L 109.5 . . ?
C21 C23 H01E 109.5 . . ?
C21 C23 H01F 109.5 . . ?
H01E C23 H01F 109.5 . . ?
C21 C23 H01G 109.5 . . ?
H01E C23 H01G 109.5 . . ?
H01F C23 H01G 109.5 . . ?
C29 C24 C25 120.4(2) . . ?
C29 C24 N1 118.9(2) . . ?
C25 C24 N1 119.9(2) . . ?
C26 C25 C24 118.4(2) . . ?
C26 C25 C30 121.7(2) . . ?
C24 C25 C30 119.9(2) . . ?
C27 C26 C25 122.0(2) . . ?
C27 C26 H00A 119.0 . . ?
C25 C26 H00A 119.0 . . ?
C28 C27 C26 118.5(3) . . ?
C28 C27 C56 121.0(2) . . ?
C26 C27 C56 120.5(2) . . ?
C27 C28 C29 121.7(3) . . ?
C27 C28 H007 119.2 . . ?
C29 C28 H007 119.2 . . ?
C28 C29 C24 119.0(2) . . ?
C28 C29 C43 122.2(2) . . ?
C24 C29 C43 118.6(2) . . ?
C31 C30 C37 111.7(2) . . ?
C31 C30 C25 113.3(2) . . ?
C37 C30 C25 111.4(2) . . ?
C31 C30 H009 106.7 . . ?
C37 C30 H009 106.7 . . ?
C25 C30 H009 106.7 . . ?
C32 C31 C36 118.5(3) . . ?
C32 C31 C30 122.3(3) . . ?
C36 C31 C30 119.2(3) . . ?
C31 C32 C33 121.1(3) . . ?
C31 C32 H00G 119.5 . . ?
C33 C32 H00G 119.5 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H011 120.0 . . ?
C32 C33 H011 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H01R 120.0 . . ?
C35 C34 H01R 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H017 120.0 . . ?
C36 C35 H017 120.0 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H00Q 119.7 . . ?
C31 C36 H00Q 119.7 . . ?
C38 C37 C42 118.1(3) . . ?
C38 C37 C30 122.6(3) . . ?
C42 C37 C30 119.2(2) . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H013 119.8 . . ?
C39 C38 H013 119.8 . . ?
C40 C39 C38 121.0(3) . . ?
C40 C39 H01O 119.5 . . ?
C38 C39 H01O 119.5 . . ?
C39 C40 C41 119.1(3) . . ?
C39 C40 H01I 120.5 . . ?
C41 C40 H01I 120.5 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H012 119.9 . . ?
C40 C41 H012 119.9 . . ?
C41 C42 C37 121.1(3) . . ?
C41 C42 H00J 119.5 . . ?
C37 C42 H00J 119.5 . . ?
C44 C43 C50 113.4(2) . . ?
C44 C43 C29 111.4(2) . . ?
C50 C43 C29 112.0(2) . . ?
C44 C43 H00L 106.5 . . ?
C50 C43 H00L 106.5 . . ?
C29 C43 H00L 106.5 . . ?
C45 C44 C49 117.7(3) . . ?
C45 C44 C43 122.6(3) . . ?
C49 C44 C43 119.7(3) . . ?
C46 C45 C44 121.4(3) . . ?
C46 C45 H00Y 119.3 . . ?
C44 C45 H00Y 119.3 . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H01N 119.9 . . ?
C45 C46 H01N 119.9 . . ?
C46 C47 C48 119.5(3) . . ?
C46 C47 H01Q 120.2 . . ?
C48 C47 H01Q 120.2 . . ?
C49 C48 C47 120.2(3) . . ?
C49 C48 H01P 119.9 . . ?
C47 C48 H01P 119.9 . . ?
C48 C49 C44 121.1(3) . . ?
C48 C49 H019 119.5 . . ?
C44 C49 H019 119.5 . . ?
C51 C50 C55 117.6(3) . . ?
C51 C50 C43 123.2(3) . . ?
C55 C50 C43 119.1(3) . . ?
C50 C51 C52 120.9(3) . . ?
C50 C51 H00T 119.5 . . ?
C52 C51 H00T 119.5 . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H018 119.6 . . ?
C51 C52 H018 119.6 . . ?
C52 C53 C54 119.0(3) . . ?
C52 C53 H01H 120.5 . . ?
C54 C53 H01H 120.5 . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H01M 119.9 . . ?
C53 C54 H01M 119.9 . . ?
C54 C55 C50 121.5(3) . . ?
C54 C55 H010 119.3 . . ?
C50 C55 H010 119.3 . . ?
C58 C56 C57 110.0(3) . . ?
C58 C56 C27 111.3(3) . . ?
C57 C56 C27 112.7(3) . . ?
C58 C56 H014 107.5 . . ?
C57 C56 H014 107.5 . . ?
C27 C56 H014 107.5 . . ?
C56 C57 H01V 109.5 . . ?
C56 C57 H01W 109.5 . . ?
H01V C57 H01W 109.5 . . ?
C56 C57 H01X 109.5 . . ?
H01V C57 H01X 109.5 . . ?
H01W C57 H01X 109.5 . . ?
C56 C58 H01Z 109.5 . . ?
C56 C58 HB 109.5 . . ?
H01Z C58 HB 109.5 . . ?
C56 C58 HC 109.5 . . ?
H01Z C58 HC 109.5 . . ?
HB C58 HC 109.5 . . ?
C60 C59 H4AA 109.5 . . ?
C60 C59 HD 109.5 . . ?
H4AA C59 HD 109.5 . . ?
C60 C59 HE 109.5 . . ?
H4AA C59 HE 109.5 . . ?
HD C59 HE 109.5 . . ?
C61 C60 C65 118.2(4) . . ?
C61 C60 C59 120.9(5) . . ?
C65 C60 C59 120.8(5) . . ?
C60 C61 C62 118.9(5) . . ?
C60 C61 H1AA 120.5 . . ?
C62 C61 H1AA 120.5 . . ?
C63 C62 C61 121.8(5) . . ?
C63 C62 H3AA 119.1 . . ?
C61 C62 H3AA 119.1 . . ?
C62 C63 C64 118.9(4) . . ?
C62 C63 H0AA 120.5 . . ?
C64 C63 H0AA 120.5 . . ?
C65 C64 C63 119.3(4) . . ?
C65 C64 H2AA 120.4 . . ?
C63 C64 H2AA 120.4 . . ?
C64 C65 C60 122.4(4) . . ?
C64 C65 H01 118.8 . . ?
C60 C65 H01 118.8 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.11
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.061

# start Validation Reply Form
_vrf_PLAT097_compound3S          
;
PROBLEM: Large Reported Max. (Positive) Residual Density 1.41 eA-3
RESPONSE: this peak lies near C62 which forms part of the toluene of
 solvation molecule, and arises from a small amount of disorder within this
 molecule, which could not be modelled successfully.
;
####################################################################### 
# 
# 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_compound10
_database_code_depnum_ccdc_archive 'CCDC 1589250'
_audit_update_record             
;
2017-12-06 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118.50 H137.50 Mg2 N4'
_chemical_formula_weight         1666.45

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.670(3)
_cell_length_b                   17.829(4)
_cell_length_c                   20.639(4)
_cell_angle_alpha                99.12(3)
_cell_angle_beta                 94.20(3)
_cell_angle_gamma                92.82(3)
_cell_volume                     4943.8(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17312
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1801
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   XDS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71080
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33197
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.50
_reflns_number_total             16441
_reflns_number_gt                14440
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB

_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. 
 The adp and positional parameters of the hydride ligands were freely refined,
 isotropically.
 One molecule each of hexane, benzene and toluene, and a half molecule of hexane
 were refined in the asymmetric unit with 
 their carbon atoms set as anisotropic and at 50% occupancy for the hexane
 and benzene molecules.
 The low value (89.2%) for completeness of data to theta = 26.0 deg. arises 
 from hardware constraints associated with the diffractometer used at the 
 Australian Synchrotron. 
 Its minimum crystal to detector distance is 72 mm and its
 goniometer only rotates about the phi axis.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0773P)²+3.5174P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16441
_refine_ls_number_parameters     1219
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.26823(4) 0.79365(3) 0.35952(3) 0.01845(14) Uani 1 1 d . . .
Mg2 Mg 0.30430(4) 0.75942(3) 0.22864(3) 0.02022(14) Uani 1 1 d . . .
N1 N 0.20215(11) 0.76195(8) 0.43979(7) 0.0182(3) Uani 1 1 d . . .
N2 N 0.19247(11) 0.87499(8) 0.41190(7) 0.0189(3) Uani 1 1 d . . .
N3 N 0.38030(11) 0.71335(9) 0.15191(7) 0.0201(3) Uani 1 1 d . . .
N4 N 0.22940(11) 0.74698(9) 0.13825(7) 0.0205(3) Uani 1 1 d . . .
C36 C 0.17082(12) 0.83159(10) 0.45683(9) 0.0178(4) Uani 1 1 d . . .
C59 C 0.47923(13) 0.60678(10) 0.16829(8) 0.0191(4) Uani 1 1 d . . .
C78 C 0.34666(13) 0.50768(10) 0.11185(9) 0.0212(4) Uani 1 1 d . . .
C6 C 0.15495(13) 0.63617(10) 0.46427(9) 0.0185(4) Uani 1 1 d . . .
C58 C 0.47121(13) 0.67929(10) 0.15021(8) 0.0188(4) Uani 1 1 d . . .
C2 C 0.30535(13) 0.70323(10) 0.51617(9) 0.0183(4) Uani 1 1 d . . .
C62 C 0.64803(13) 0.69244(11) 0.15390(9) 0.0213(4) Uani 1 1 d . . .
H62 H 0.7060 0.7215 0.1481 0.026 Uiso 1 1 calc R . .
C60 C 0.57132(13) 0.57984(10) 0.17953(9) 0.0211(4) Uani 1 1 d . . .
H60 H 0.5758 0.5311 0.1921 0.025 Uiso 1 1 calc R . .
C3 C 0.32563(13) 0.64188(10) 0.54693(9) 0.0198(4) Uani 1 1 d . . .
H3 H 0.3840 0.6442 0.5753 0.024 Uiso 1 1 calc R . .
C63 C 0.55782(13) 0.72234(10) 0.14302(9) 0.0201(4) Uani 1 1 d . . .
C14 C 0.45183(13) 0.78065(10) 0.58049(9) 0.0212(4) Uani 1 1 d . . .
C7 C 0.38104(13) 0.76920(10) 0.51872(9) 0.0195(4) Uani 1 1 d . . .
H7 H 0.3438 0.8163 0.5204 0.023 Uiso 1 1 calc R . .
C1 C 0.21748(13) 0.70226(10) 0.47607(9) 0.0177(3) Uani 1 1 d . . .
C77 C 0.38686(13) 0.55789(10) 0.17571(9) 0.0199(4) Uani 1 1 d . . .
H77 H 0.3352 0.5941 0.1881 0.024 Uiso 1 1 calc R . .
C27 C -0.02832(13) 0.65206(10) 0.44922(10) 0.0228(4) Uani 1 1 d . . .
C5 C 0.17912(13) 0.57492(10) 0.49525(9) 0.0196(4) Uani 1 1 d . . .
H5 H 0.1364 0.5302 0.4871 0.023 Uiso 1 1 calc R . .
C53 C 0.30482(13) 0.71764(10) 0.10796(9) 0.0193(4) Uani 1 1 d . . .
C37 C 0.12014(13) 0.86053(10) 0.51902(9) 0.0201(4) Uani 1 1 d . . .
C8 C 0.43133(12) 0.76057(10) 0.45531(9) 0.0198(4) Uani 1 1 d . . .
C61 C 0.65709(13) 0.62179(11) 0.17294(9) 0.0205(4) Uani 1 1 d . . .
C94 C 0.05648(14) 0.70755(11) 0.11081(9) 0.0250(4) Uani 1 1 d . . .
C21 C 0.05179(13) 0.55185(10) 0.37342(9) 0.0212(4) Uani 1 1 d . . .
C4 C 0.26268(13) 0.57650(10) 0.53741(9) 0.0197(4) Uani 1 1 d . . .
C84 C 0.39815(12) 0.51027(10) 0.23045(9) 0.0208(4) Uani 1 1 d . . .
C20 C 0.06384(13) 0.62998(10) 0.41630(9) 0.0205(4) Uani 1 1 d . . .
H20 H 0.0759 0.6675 0.3861 0.025 Uiso 1 1 calc R . .
C93 C 0.13437(13) 0.76312(11) 0.11444(9) 0.0226(4) Uani 1 1 d . . .
C41 C 0.15402(13) 0.94286(10) 0.39647(9) 0.0200(4) Uani 1 1 d . . .
C33 C 0.28965(13) 0.50752(10) 0.56737(9) 0.0223(4) Uani 1 1 d . . .
H33 H 0.2312 0.4703 0.5596 0.027 Uiso 1 1 calc R . .
C83 C 0.40432(14) 0.48341(11) 0.06147(10) 0.0250(4) Uani 1 1 d . . .
H83 H 0.4722 0.4993 0.0656 0.030 Uiso 1 1 calc R . .
C9 C 0.44290(13) 0.82196(10) 0.42200(9) 0.0217(4) Uani 1 1 d . . .
H9 H 0.4180 0.8693 0.4390 0.026 Uiso 1 1 calc R . .
C46 C 0.21228(14) 1.01155(10) 0.41059(9) 0.0228(4) Uani 1 1 d . . .
C13 C 0.46813(14) 0.69197(11) 0.42925(10) 0.0241(4) Uani 1 1 d . . .
H13 H 0.4598 0.6489 0.4506 0.029 Uiso 1 1 calc R . .
C71 C 0.55863(14) 0.86175(10) 0.18784(9) 0.0230(4) Uani 1 1 d . . .
C79 C 0.24828(14) 0.48186(11) 0.10533(10) 0.0245(4) Uani 1 1 d . . .
H79 H 0.2078 0.4972 0.1400 0.029 Uiso 1 1 calc R . .
C89 C 0.37573(14) 0.54048(11) 0.29285(10) 0.0252(4) Uani 1 1 d . . .
H89 H 0.3560 0.5912 0.3012 0.030 Uiso 1 1 calc R . .
C19 C 0.41687(15) 0.81212(11) 0.63932(10) 0.0281(4) Uani 1 1 d . . .
H19 H 0.3505 0.8256 0.6399 0.034 Uiso 1 1 calc R . .
C76 C 0.63956(14) 0.87090(11) 0.23390(10) 0.0267(4) Uani 1 1 d . . .
H76 H 0.6901 0.8362 0.2290 0.032 Uiso 1 1 calc R . .
C64 C 0.55258(14) 0.80229(11) 0.12654(9) 0.0230(4) Uani 1 1 d . . .
H64 H 0.4858 0.8044 0.1038 0.028 Uiso 1 1 calc R . .
C39 C 0.01482(14) 0.88012(12) 0.49992(10) 0.0265(4) Uani 1 1 d . . .
H39A H 0.0167 0.9192 0.4715 0.040 Uiso 1 1 calc R . .
H39B H -0.0169 0.8993 0.5398 0.040 Uiso 1 1 calc R . .
H39C H -0.0225 0.8343 0.4763 0.040 Uiso 1 1 calc R . .
C102 C 0.07366(14) 0.62866(11) 0.12567(10) 0.0263(4) Uani 1 1 d . . .
H102 H 0.1443 0.6192 0.1200 0.032 Uiso 1 1 calc R . .
C42 C 0.06583(14) 0.93848(10) 0.35592(9) 0.0227(4) Uani 1 1 d . . .
C90 C 0.75785(13) 0.59495(11) 0.18895(10) 0.0253(4) Uani 1 1 d . . .
H90 H 0.8039 0.6169 0.1604 0.030 Uiso 1 1 calc R . .
C32 C -0.04699(14) 0.63420(11) 0.51014(10) 0.0274(4) Uani 1 1 d . . .
H32 H -0.0007 0.6074 0.5327 0.033 Uiso 1 1 calc R . .
C10 C 0.49032(13) 0.81518(11) 0.36426(10) 0.0258(4) Uani 1 1 d . . .
H10 H 0.4970 0.8574 0.3417 0.031 Uiso 1 1 calc R . .
C38 C 0.11416(15) 0.80401(11) 0.56707(9) 0.0254(4) Uani 1 1 d . . .
H38A H 0.0774 0.7572 0.5451 0.038 Uiso 1 1 calc R . .
H38B H 0.0805 0.8263 0.6052 0.038 Uiso 1 1 calc R . .
H38C H 0.1807 0.7923 0.5817 0.038 Uiso 1 1 calc R . .
C47 C 0.00524(14) 0.86352(11) 0.33590(10) 0.0247(4) Uani 1 1 d . . .
H47 H 0.0229 0.8299 0.3689 0.030 Uiso 1 1 calc R . .
C28 C -0.09753(14) 0.69052(11) 0.41714(11) 0.0291(4) Uani 1 1 d . . .
H28 H -0.0862 0.7028 0.3751 0.035 Uiso 1 1 calc R . .
C50 C 0.30959(14) 1.01780(11) 0.45131(10) 0.0256(4) Uani 1 1 d . . .
H50 H 0.3134 0.9712 0.4725 0.031 Uiso 1 1 calc R . .
C15 C 0.54830(14) 0.76105(11) 0.58112(10) 0.0250(4) Uani 1 1 d . . .
H15 H 0.5739 0.7392 0.5413 0.030 Uiso 1 1 calc R . .
C65 C 0.62628(14) 0.82076(11) 0.07825(10) 0.0258(4) Uani 1 1 d . . .
C22 C 0.12648(15) 0.52921(12) 0.33402(10) 0.0289(4) Uani 1 1 d . . .
H22 H 0.1823 0.5630 0.3338 0.035 Uiso 1 1 calc R . .
C85 C 0.42648(14) 0.43615(11) 0.21982(10) 0.0271(4) Uani 1 1 d . . .
H85 H 0.4421 0.4140 0.1771 0.032 Uiso 1 1 calc R . .
C35 C 0.31530(15) 0.52651(12) 0.64130(10) 0.0302(4) Uani 1 1 d . . .
H35A H 0.3710 0.5644 0.6505 0.045 Uiso 1 1 calc R . .
H35B H 0.3329 0.4803 0.6583 0.045 Uiso 1 1 calc R . .
H35C H 0.2585 0.5471 0.6627 0.045 Uiso 1 1 calc R . .
C81 C 0.26609(15) 0.41220(12) -0.00113(10) 0.0295(4) Uani 1 1 d . . .
H81 H 0.2384 0.3805 -0.0402 0.035 Uiso 1 1 calc R . .
C45 C 0.18146(15) 1.07407(11) 0.38399(10) 0.0277(4) Uani 1 1 d . . .
H45 H 0.2205 1.1207 0.3935 0.033 Uiso 1 1 calc R . .
C70 C 0.64491(15) 0.76720(12) 0.02529(10) 0.0287(4) Uani 1 1 d . . .
H70 H 0.6154 0.7171 0.0210 0.034 Uiso 1 1 calc R . .
C11 C 0.52757(14) 0.74720(12) 0.33983(10) 0.0268(4) Uani 1 1 d . . .
H11 H 0.5606 0.7424 0.3006 0.032 Uiso 1 1 calc R . .
C43 C 0.03833(15) 1.00260(11) 0.33074(10) 0.0266(4) Uani 1 1 d . . .
H43 H -0.0213 1.0001 0.3036 0.032 Uiso 1 1 calc R . .
C40 C 0.17608(15) 0.93328(11) 0.55542(10) 0.0257(4) Uani 1 1 d . . .
H40A H 0.2449 0.9231 0.5652 0.039 Uiso 1 1 calc R . .
H40B H 0.1464 0.9503 0.5966 0.039 Uiso 1 1 calc R . .
H40C H 0.1727 0.9731 0.5277 0.039 Uiso 1 1 calc R . .
C26 C -0.02880(14) 0.50155(11) 0.37243(11) 0.0286(4) Uani 1 1 d . . .
H26 H -0.0810 0.5160 0.3988 0.034 Uiso 1 1 calc R . .
C12 C 0.51682(14) 0.68600(12) 0.37239(10) 0.0266(4) Uani 1 1 d . . .
H12 H 0.5431 0.6392 0.3556 0.032 Uiso 1 1 calc R . .
C54 C 0.30435(13) 0.69734(11) 0.03228(9) 0.0232(4) Uani 1 1 d . . .
C82 C 0.36457(15) 0.43621(12) 0.00496(10) 0.0287(4) Uani 1 1 d . . .
H82 H 0.4049 0.4203 -0.0296 0.034 Uiso 1 1 calc R . .
C57 C 0.39929(14) 0.66509(12) 0.01018(9) 0.0269(4) Uani 1 1 d . . .
H57A H 0.4539 0.7032 0.0244 0.040 Uiso 1 1 calc R . .
H57B H 0.3941 0.6518 -0.0379 0.040 Uiso 1 1 calc R . .
H57C H 0.4112 0.6194 0.0298 0.040 Uiso 1 1 calc R . .
C75 C 0.64741(15) 0.92962(12) 0.28660(11) 0.0298(4) Uani 1 1 d . . .
H75 H 0.7033 0.9354 0.3175 0.036 Uiso 1 1 calc R . .
C72 C 0.48517(15) 0.91212(12) 0.19715(10) 0.0289(4) Uani 1 1 d . . .
H72 H 0.4287 0.9064 0.1666 0.035 Uiso 1 1 calc R . .
C87 C 0.40978(15) 0.42462(12) 0.33235(10) 0.0306(5) Uani 1 1 d . . .
H87 H 0.4136 0.3954 0.3671 0.037 Uiso 1 1 calc R . .
C98 C 0.11484(15) 0.83748(12) 0.10579(10) 0.0281(4) Uani 1 1 d . . .
C80 C 0.20854(14) 0.43431(12) 0.04934(10) 0.0289(4) Uani 1 1 d . . .
H80 H 0.1413 0.4169 0.0457 0.035 Uiso 1 1 calc R . .
C55 C 0.22013(15) 0.63863(13) 0.00404(10) 0.0296(4) Uani 1 1 d . . .
H55A H 0.2282 0.5920 0.0229 0.044 Uiso 1 1 calc R . .
H55B H 0.2211 0.6271 -0.0439 0.044 Uiso 1 1 calc R . .
H55C H 0.1573 0.6593 0.0151 0.044 Uiso 1 1 calc R . .
C25 C -0.03441(15) 0.43044(12) 0.33352(11) 0.0338(5) Uani 1 1 d . . .
H25 H -0.0901 0.3965 0.3336 0.041 Uiso 1 1 calc R . .
C18 C 0.47685(17) 0.82429(12) 0.69723(11) 0.0329(5) Uani 1 1 d . . .
H18 H 0.4517 0.8462 0.7372 0.039 Uiso 1 1 calc R . .
C88 C 0.38138(15) 0.49825(12) 0.34367(10) 0.0307(4) Uani 1 1 d . . .
H88 H 0.3656 0.5201 0.3864 0.037 Uiso 1 1 calc R . .
C44 C 0.09559(16) 1.06981(11) 0.34417(10) 0.0293(4) Uani 1 1 d . . .
H44 H 0.0759 1.1130 0.3260 0.035 Uiso 1 1 calc R . .
C34 C 0.37355(15) 0.46956(12) 0.53328(11) 0.0293(4) Uani 1 1 d . . .
H34A H 0.3558 0.4579 0.4857 0.044 Uiso 1 1 calc R . .
H34B H 0.3861 0.4223 0.5503 0.044 Uiso 1 1 calc R . .
H34C H 0.4329 0.5040 0.5419 0.044 Uiso 1 1 calc R . .
C73 C 0.49268(16) 0.97056(12) 0.25009(11) 0.0326(5) Uani 1 1 d . . .
H73 H 0.4413 1.0044 0.2559 0.039 Uiso 1 1 calc R . .
C91 C 0.79320(15) 0.62628(13) 0.25989(10) 0.0316(5) Uani 1 1 d . . .
H91A H 0.7464 0.6093 0.2892 0.047 Uiso 1 1 calc R . .
H91B H 0.7981 0.6820 0.2661 0.047 Uiso 1 1 calc R . .
H91C H 0.8579 0.6077 0.2703 0.047 Uiso 1 1 calc R . .
C16 C 0.60817(15) 0.77310(11) 0.63959(10) 0.0300(5) Uani 1 1 d . . .
H16 H 0.6744 0.7592 0.6395 0.036 Uiso 1 1 calc R . .
C86 C 0.43243(15) 0.39384(12) 0.27053(11) 0.0315(5) Uani 1 1 d . . .
H86 H 0.4524 0.3431 0.2624 0.038 Uiso 1 1 calc R . .
C56 C 0.29084(16) 0.77013(13) 0.00292(10) 0.0315(5) Uani 1 1 d . . .
H56A H 0.2263 0.7889 0.0120 0.047 Uiso 1 1 calc R . .
H56B H 0.2953 0.7592 -0.0448 0.047 Uiso 1 1 calc R . .
H56C H 0.3423 0.8089 0.0227 0.047 Uiso 1 1 calc R . .
C74 C 0.57414(16) 0.98002(11) 0.29448(11) 0.0306(4) Uani 1 1 d . . .
H74 H 0.5799 1.0210 0.3304 0.037 Uiso 1 1 calc R . .
C103 C 0.05561(16) 0.62307(12) 0.19657(11) 0.0321(5) Uani 1 1 d . . .
H10A H 0.1016 0.6589 0.2263 0.048 Uiso 1 1 calc R . .
H10B H 0.0656 0.5712 0.2046 0.048 Uiso 1 1 calc R . .
H10C H -0.0120 0.6355 0.2045 0.048 Uiso 1 1 calc R . .
C95 C -0.03848(15) 0.72750(13) 0.09713(11) 0.0330(5) Uani 1 1 d . . .
H95 H -0.0913 0.6901 0.0942 0.040 Uiso 1 1 calc R . .
C31 C -0.13203(15) 0.65490(13) 0.53856(12) 0.0351(5) Uani 1 1 d . . .
H31 H -0.1441 0.6422 0.5804 0.042 Uiso 1 1 calc R . .
C48 C -0.10513(15) 0.87272(12) 0.33497(11) 0.0319(5) Uani 1 1 d . . .
H48A H -0.1402 0.8224 0.3260 0.048 Uiso 1 1 calc R . .
H48B H -0.1253 0.9021 0.3005 0.048 Uiso 1 1 calc R . .
H48C H -0.1208 0.8995 0.3778 0.048 Uiso 1 1 calc R . .
C17 C 0.57271(16) 0.80473(11) 0.69726(10) 0.0319(5) Uani 1 1 d . . .
H17 H 0.6141 0.8131 0.7371 0.038 Uiso 1 1 calc R . .
C69 C 0.70557(16) 0.78478(14) -0.02183(11) 0.0339(5) Uani 1 1 d . . .
H69 H 0.7170 0.7470 -0.0579 0.041 Uiso 1 1 calc R . .
C24 C 0.03991(16) 0.40878(12) 0.29490(11) 0.0347(5) Uani 1 1 d . . .
H24 H 0.0359 0.3600 0.2681 0.042 Uiso 1 1 calc R . .
C29 C -0.18268(15) 0.71124(12) 0.44536(13) 0.0367(5) Uani 1 1 d . . .
H29 H -0.2296 0.7374 0.4226 0.044 Uiso 1 1 calc R . .
C51 C 0.32029(16) 1.08661(12) 0.50614(11) 0.0346(5) Uani 1 1 d . . .
H51A H 0.3784 1.0826 0.5359 0.052 Uiso 1 1 calc R . .
H51B H 0.2616 1.0882 0.5308 0.052 Uiso 1 1 calc R . .
H51C H 0.3278 1.1332 0.4870 0.052 Uiso 1 1 calc R . .
C52 C 0.39454(15) 1.01916(12) 0.40765(11) 0.0316(5) Uani 1 1 d . . .
H52A H 0.3873 0.9743 0.3730 0.047 Uiso 1 1 calc R . .
H52B H 0.4568 1.0187 0.4343 0.047 Uiso 1 1 calc R . .
H52C H 0.3942 1.0654 0.3875 0.047 Uiso 1 1 calc R . .
C23 C 0.12111(16) 0.45863(13) 0.29528(11) 0.0337(5) Uani 1 1 d . . .
H23 H 0.1731 0.4440 0.2688 0.040 Uiso 1 1 calc R . .
C92 C 0.76309(16) 0.50934(13) 0.17549(13) 0.0384(5) Uani 1 1 d . . .
H92A H 0.7215 0.4862 0.2046 0.058 Uiso 1 1 calc R . .
H92B H 0.8312 0.4963 0.1836 0.058 Uiso 1 1 calc R . .
H92C H 0.7399 0.4901 0.1295 0.058 Uiso 1 1 calc R . .
C49 C 0.03022(17) 0.82410(13) 0.26936(11) 0.0363(5) Uani 1 1 d . . .
H49A H 0.0141 0.8561 0.2361 0.055 Uiso 1 1 calc R . .
H49B H -0.0078 0.7751 0.2579 0.055 Uiso 1 1 calc R . .
H49C H 0.1005 0.8155 0.2709 0.055 Uiso 1 1 calc R . .
C30 C -0.19966(15) 0.69408(13) 0.50616(13) 0.0385(5) Uani 1 1 d . . .
H30 H -0.2577 0.7091 0.5260 0.046 Uiso 1 1 calc R . .
C97 C 0.01814(16) 0.85432(13) 0.09198(11) 0.0358(5) Uani 1 1 d . . .
H97 H 0.0044 0.9044 0.0853 0.043 Uiso 1 1 calc R . .
C99 C 0.19551(16) 0.90074(12) 0.11620(12) 0.0338(5) Uani 1 1 d . . .
H99 H 0.2598 0.8764 0.1149 0.041 Uiso 1 1 calc R . .
C66 C 0.67214(17) 0.89303(13) 0.08345(11) 0.0350(5) Uani 1 1 d . . .
H66 H 0.6615 0.9310 0.1196 0.042 Uiso 1 1 calc R . .
C68 C 0.74923(17) 0.85688(14) -0.01634(11) 0.0388(5) Uani 1 1 d . . .
H68 H 0.7900 0.8693 -0.0489 0.047 Uiso 1 1 calc R . .
C104 C 0.01136(16) 0.56621(13) 0.07926(12) 0.0356(5) Uani 1 1 d . . .
H10D H 0.0298 0.5163 0.0885 0.053 Uiso 1 1 calc R . .
H10E H 0.0226 0.5703 0.0336 0.053 Uiso 1 1 calc R . .
H10F H -0.0583 0.5719 0.0860 0.053 Uiso 1 1 calc R . .
C100 C 0.19448(18) 0.94965(13) 0.18328(13) 0.0410(5) Uani 1 1 d . . .
H10G H 0.1303 0.9714 0.1873 0.062 Uiso 1 1 calc R . .
H10H H 0.2461 0.9908 0.1883 0.062 Uiso 1 1 calc R . .
H10I H 0.2064 0.9183 0.2177 0.062 Uiso 1 1 calc R . .
C67 C 0.73365(18) 0.91037(14) 0.03618(12) 0.0406(6) Uani 1 1 d . . .
H67 H 0.7649 0.9599 0.0406 0.049 Uiso 1 1 calc R . .
C96 C -0.05832(16) 0.79999(14) 0.08774(12) 0.0381(5) Uani 1 1 d . . .
H96 H -0.1241 0.8125 0.0784 0.046 Uiso 1 1 calc R . .
C101 C 0.1901(2) 0.95031(15) 0.06226(14) 0.0491(6) Uani 1 1 d . . .
H10J H 0.1894 0.9180 0.0191 0.074 Uiso 1 1 calc R . .
H10K H 0.2475 0.9866 0.0686 0.074 Uiso 1 1 calc R . .
H10L H 0.1301 0.9781 0.0645 0.074 Uiso 1 1 calc R . .
C107 C 0.1436(2) 0.28728(18) 0.16101(15) 0.0590(8) Uani 1 1 d . . .
H107 H 0.1646 0.3374 0.1557 0.071 Uiso 1 1 calc R . .
C106 C 0.0596(3) 0.25314(19) 0.12591(15) 0.0617(8) Uani 1 1 d . . .
C108 C 0.1983(2) 0.2505(2) 0.20380(17) 0.0630(8) Uani 1 1 d . . .
H108 H 0.2562 0.2750 0.2278 0.076 Uiso 1 1 calc R . .
C120 C 0.4789(3) 1.0115(2) 0.03252(17) 0.0207(7) Uani 0.50 1 d P . 1
H12A H 0.4065 1.0033 0.0260 0.025 Uiso 0.50 1 calc PR . 1
H12B H 0.5027 0.9779 0.0633 0.025 Uiso 0.50 1 calc PR . 1
C109 C 0.1678(2) 0.1785(2) 0.2111(2) 0.0762(11) Uani 1 1 d . . .
H109 H 0.2046 0.1520 0.2401 0.091 Uiso 1 1 calc R . .
C110 C 0.0847(2) 0.1449(2) 0.17665(19) 0.0721(9) Uani 1 1 d . . .
H110 H 0.0628 0.0954 0.1828 0.086 Uiso 1 1 calc R . .
C119 C 0.5046(3) 1.0929(2) 0.06359(19) 0.0278(8) Uani 0.50 1 d P A 1
H11O H 0.4825 1.1266 0.0324 0.033 Uiso 0.50 1 calc PR A 1
H11P H 0.5770 1.1008 0.0715 0.033 Uiso 0.50 1 calc PR A 1
C111 C 0.0312(3) 0.1808(2) 0.13313(18) 0.0704(9) Uani 1 1 d . . .
H111 H -0.0253 0.1553 0.1081 0.084 Uiso 1 1 calc R . .
C118 C 0.4592(4) 1.1153(3) 0.1277(2) 0.0370(10) Uani 0.50 1 d P A 1
H11Q H 0.3875 1.1082 0.1202 0.056 Uiso 0.50 1 calc PR A 1
H11R H 0.4779 1.1688 0.1452 0.056 Uiso 0.50 1 calc PR A 1
H11S H 0.4827 1.0834 0.1594 0.056 Uiso 0.50 1 calc PR A 1
C105 C -0.0054(4) 0.2945(3) 0.0851(2) 0.1040(15) Uani 1 1 d . . .
H10M H -0.0073 0.3474 0.1068 0.156 Uiso 1 1 calc R . .
H10N H -0.0718 0.2699 0.0797 0.156 Uiso 1 1 calc R . .
H10O H 0.0200 0.2935 0.0418 0.156 Uiso 1 1 calc R . .
H H 0.3026(18) 0.8428(14) 0.2892(12) 0.037(6) Uiso 1 1 d . . .
HA H 0.2704(16) 0.7065(12) 0.2970(11) 0.028(6) Uiso 1 1 d . . .
C113 C 0.1661(4) 0.8844(3) 0.7600(2) 0.0403(11) Uani 0.50 1 d PD B 1
H11A H 0.1950 0.8863 0.7176 0.048 Uiso 0.50 1 calc PR B 1
H11B H 0.0947 0.8713 0.7506 0.048 Uiso 0.50 1 calc PR B 1
C116 C 0.2328(3) 0.6846(3) 0.7918(2) 0.0391(10) Uani 0.50 1 d PD B 1
H11C H 0.2075 0.6347 0.7664 0.047 Uiso 0.50 1 calc PR B 1
H11D H 0.2056 0.6896 0.8353 0.047 Uiso 0.50 1 calc PR B 1
C115 C 0.1957(4) 0.7442(3) 0.7577(2) 0.0447(12) Uani 0.50 1 d PD B 1
H11E H 0.1240 0.7335 0.7472 0.054 Uiso 0.50 1 calc PR B 1
H11F H 0.2261 0.7410 0.7153 0.054 Uiso 0.50 1 calc PR B 1
C114 C 0.2129(3) 0.8246(3) 0.7937(2) 0.0408(11) Uani 0.50 1 d PD B 1
H11G H 0.1878 0.8270 0.8377 0.049 Uiso 0.50 1 calc PR B 1
H11H H 0.2847 0.8372 0.8004 0.049 Uiso 0.50 1 calc PR B 1
C117 C 0.3396(5) 0.6845(4) 0.8017(4) 0.0619(19) Uani 0.50 1 d PD B 1
H11I H 0.3679 0.6832 0.7593 0.093 Uiso 0.50 1 calc PR B 1
H11J H 0.3574 0.6396 0.8208 0.093 Uiso 0.50 1 calc PR B 1
H11K H 0.3650 0.7307 0.8317 0.093 Uiso 0.50 1 calc PR B 1
C112 C 0.1825(5) 0.9598(3) 0.8027(3) 0.0640(17) Uani 0.50 1 d PDU B 1
H11L H 0.1606 0.9995 0.7781 0.096 Uiso 0.50 1 calc PR B 1
H11M H 0.2526 0.9695 0.8168 0.096 Uiso 0.50 1 calc PR B 1
H11N H 0.1450 0.9603 0.8415 0.096 Uiso 0.50 1 calc PR B 1
C124 C 0.3024(10) 0.7654(7) -0.1937(6) 0.132(4) Uani 0.50 1 d PDU C 2
H124 H 0.2470 0.7428 -0.2218 0.159 Uiso 0.50 1 calc PR C 2
C125 C 0.3786(8) 0.7220(7) -0.1777(5) 0.097(3) Uani 0.50 1 d PD C 2
H125 H 0.3766 0.6689 -0.1937 0.116 Uiso 0.50 1 calc PR C 2
C126 C 0.4594(9) 0.7592(7) -0.1367(5) 0.118(3) Uani 0.50 1 d PD C 2
H126 H 0.5115 0.7296 -0.1245 0.141 Uiso 0.50 1 calc PR C 2
C121 C 0.4669(9) 0.8362(7) -0.1136(6) 0.119(4) Uani 0.50 1 d PD C 2
H121 H 0.5235 0.8599 -0.0873 0.143 Uiso 0.50 1 calc PR C 2
C122 C 0.3914(9) 0.8759(7) -0.1296(6) 0.126(4) Uani 0.50 1 d PD C 2
H122 H 0.3938 0.9292 -0.1143 0.152 Uiso 0.50 1 calc PR C 2
C123 C 0.3075(7) 0.8401(7) -0.1690(5) 0.104(3) Uani 0.50 1 d PD C 2
H123 H 0.2537 0.8695 -0.1783 0.124 Uiso 0.50 1 calc PR C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.0393(18) . ?
Mg1 N1 2.0847(17) . ?
Mg1 C36 2.513(2) . ?
Mg1 C9 2.616(2) . ?
Mg1 Mg2 2.7594(11) . ?
Mg1 H 1.89(2) . ?
Mg1 HA 1.86(2) . ?
Mg2 N4 2.0357(17) . ?
Mg2 N3 2.0431(18) . ?
Mg2 C53 2.485(2) . ?
Mg2 H 1.79(2) . ?
Mg2 HA 1.89(2) . ?
N1 C36 1.336(2) . ?
N1 C1 1.410(2) . ?
N2 C36 1.339(2) . ?
N2 C41 1.415(2) . ?
N3 C53 1.336(2) . ?
N3 C58 1.410(2) . ?
N4 C53 1.331(2) . ?
N4 C93 1.414(2) . ?
C36 C37 1.533(3) . ?
C59 C60 1.386(3) . ?
C59 C58 1.408(3) . ?
C59 C77 1.530(2) . ?
C78 C83 1.379(3) . ?
C78 C79 1.390(3) . ?
C78 C77 1.520(3) . ?
C6 C5 1.392(2) . ?
C6 C1 1.399(2) . ?
C6 C20 1.521(2) . ?
C58 C63 1.409(2) . ?
C2 C3 1.379(2) . ?
C2 C1 1.406(2) . ?
C2 C7 1.520(2) . ?
C62 C63 1.385(3) . ?
C62 C61 1.386(3) . ?
C62 H62 0.9500 . ?
C60 C61 1.386(3) . ?
C60 H60 0.9500 . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C63 C64 1.521(3) . ?
C14 C15 1.380(3) . ?
C14 C19 1.383(3) . ?
C14 C7 1.523(2) . ?
C7 C8 1.513(3) . ?
C7 H7 1.0000 . ?
C77 C84 1.521(2) . ?
C77 H77 1.0000 . ?
C27 C32 1.383(3) . ?
C27 C28 1.385(3) . ?
C27 C20 1.514(3) . ?
C5 C4 1.381(3) . ?
C5 H5 0.9500 . ?
C53 C54 1.546(3) . ?
C37 C38 1.525(2) . ?
C37 C40 1.530(2) . ?
C37 C39 1.536(3) . ?
C8 C13 1.389(3) . ?
C8 C9 1.390(2) . ?
C61 C90 1.511(3) . ?
C94 C95 1.384(3) . ?
C94 C93 1.408(3) . ?
C94 C102 1.512(3) . ?
C21 C26 1.383(3) . ?
C21 C22 1.387(3) . ?
C21 C20 1.522(3) . ?
C4 C33 1.511(2) . ?
C84 C89 1.377(3) . ?
C84 C85 1.384(3) . ?
C20 H20 1.0000 . ?
C93 C98 1.401(3) . ?
C41 C46 1.406(3) . ?
C41 C42 1.408(3) . ?
C33 C34 1.521(3) . ?
C33 C35 1.520(3) . ?
C33 H33 1.0000 . ?
C83 C82 1.384(3) . ?
C83 H83 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C46 C45 1.389(3) . ?
C46 C50 1.510(3) . ?
C13 C12 1.383(3) . ?
C13 H13 0.9500 . ?
C71 C72 1.383(3) . ?
C71 C76 1.390(3) . ?
C71 C64 1.511(3) . ?
C79 C80 1.379(3) . ?
C79 H79 0.9500 . ?
C89 C88 1.385(3) . ?
C89 H89 0.9500 . ?
C19 C18 1.380(3) . ?
C19 H19 0.9500 . ?
C76 C75 1.379(3) . ?
C76 H76 0.9500 . ?
C64 C65 1.528(3) . ?
C64 H64 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C102 C103 1.519(3) . ?
C102 C104 1.527(3) . ?
C102 H102 1.0000 . ?
C42 C43 1.386(3) . ?
C42 C47 1.519(3) . ?
C90 C92 1.514(3) . ?
C90 C91 1.517(3) . ?
C90 H90 1.0000 . ?
C32 C31 1.380(3) . ?
C32 H32 0.9500 . ?
C10 C11 1.374(3) . ?
C10 H10 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C47 C49 1.511(3) . ?
C47 C48 1.525(3) . ?
C47 H47 1.0000 . ?
C28 C29 1.380(3) . ?
C28 H28 0.9500 . ?
C50 C52 1.523(3) . ?
C50 C51 1.525(3) . ?
C50 H50 1.0000 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C65 C70 1.380(3) . ?
C65 C66 1.390(3) . ?
C22 C23 1.375(3) . ?
C22 H22 0.9500 . ?
C85 C86 1.384(3) . ?
C85 H85 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C81 C80 1.371(3) . ?
C81 C82 1.383(3) . ?
C81 H81 0.9500 . ?
C45 C44 1.374(3) . ?
C45 H45 0.9500 . ?
C70 C69 1.386(3) . ?
C70 H70 0.9500 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9500 . ?
C43 C44 1.377(3) . ?
C43 H43 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C26 C25 1.385(3) . ?
C26 H26 0.9500 . ?
C12 H12 0.9500 . ?
C54 C57 1.517(3) . ?
C54 C56 1.530(3) . ?
C54 C55 1.533(3) . ?
C82 H82 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C75 C74 1.380(3) . ?
C75 H75 0.9500 . ?
C72 C73 1.379(3) . ?
C72 H72 0.9500 . ?
C87 C86 1.370(3) . ?
C87 C88 1.377(3) . ?
C87 H87 0.9500 . ?
C98 C97 1.389(3) . ?
C98 C99 1.517(3) . ?
C80 H80 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C25 C24 1.370(3) . ?
C25 H25 0.9500 . ?
C18 C17 1.373(3) . ?
C18 H18 0.9500 . ?
C88 H88 0.9500 . ?
C44 H44 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C73 C74 1.375(3) . ?
C73 H73 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C16 C17 1.367(3) . ?
C16 H16 0.9500 . ?
C86 H86 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C74 H74 0.9500 . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C95 C96 1.374(3) . ?
C95 H95 0.9500 . ?
C31 C30 1.382(3) . ?
C31 H31 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C17 H17 0.9500 . ?
C69 C68 1.375(3) . ?
C69 H69 0.9500 . ?
C24 C23 1.386(3) . ?
C24 H24 0.9500 . ?
C29 C30 1.371(4) . ?
C29 H29 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C23 H23 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C30 H30 0.9500 . ?
C97 C96 1.378(3) . ?
C97 H97 0.9500 . ?
C99 C100 1.516(3) . ?
C99 C101 1.527(3) . ?
C99 H99 1.0000 . ?
C66 C67 1.395(3) . ?
C66 H66 0.9500 . ?
C68 C67 1.362(4) . ?
C68 H68 0.9500 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C67 H67 0.9500 . ?
C96 H96 0.9500 . ?
C101 H10J 0.9800 . ?
C101 H10K 0.9800 . ?
C101 H10L 0.9800 . ?
C107 C106 1.372(5) . ?
C107 C108 1.379(4) . ?
C107 H107 0.9500 . ?
C106 C111 1.363(5) . ?
C106 C105 1.481(5) . ?
C108 C109 1.366(5) . ?
C108 H108 0.9500 . ?
C120 C119 1.504(6) . ?
C120 C120 1.505(7) 2_675 ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C109 C110 1.354(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.371(5) . ?
C110 H110 0.9500 . ?
C119 C118 1.508(6) . ?
C119 H11O 0.9900 . ?
C119 H11P 0.9900 . ?
C111 H111 0.9500 . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C118 H11S 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C113 C112 1.483(7) . ?
C113 C114 1.505(6) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C116 C115 1.456(7) . ?
C116 C117 1.460(8) . ?
C116 H11C 0.9900 . ?
C116 H11D 0.9900 . ?
C115 C114 1.506(6) . ?
C115 H11E 0.9900 . ?
C115 H11F 0.9900 . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
C117 H11I 0.9800 . ?
C117 H11J 0.9800 . ?
C117 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
C112 H11M 0.9800 . ?
C112 H11N 0.9800 . ?
C124 C123 1.344(12) . ?
C124 C125 1.379(13) . ?
C124 H124 0.9500 . ?
C125 C126 1.411(12) . ?
C125 H125 0.9500 . ?
C126 C121 1.376(12) . ?
C126 H126 0.9500 . ?
C121 C122 1.332(12) . ?
C121 H121 0.9500 . ?
C122 C123 1.419(12) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mg1 N1 64.12(6) . . ?
N2 Mg1 C36 32.11(6) . . ?
N1 Mg1 C36 32.09(6) . . ?
N2 Mg1 C9 100.43(7) . . ?
N1 Mg1 C9 94.61(6) . . ?
C36 Mg1 C9 97.16(6) . . ?
N2 Mg1 Mg2 133.88(5) . . ?
N1 Mg1 Mg2 148.58(5) . . ?
C36 Mg1 Mg2 157.44(5) . . ?
C9 Mg1 Mg2 104.34(6) . . ?
N2 Mg1 H 101.1(8) . . ?
N1 Mg1 H 164.3(8) . . ?
C36 Mg1 H 133.1(8) . . ?
C9 Mg1 H 93.2(7) . . ?
Mg2 Mg1 H 39.9(7) . . ?
N2 Mg1 HA 150.4(7) . . ?
N1 Mg1 HA 107.2(7) . . ?
C36 Mg1 HA 134.6(7) . . ?
C9 Mg1 HA 108.6(7) . . ?
Mg2 Mg1 HA 43.1(7) . . ?
H Mg1 HA 83.0(10) . . ?
N4 Mg2 N3 64.86(7) . . ?
N4 Mg2 C53 32.35(6) . . ?
N3 Mg2 C53 32.51(6) . . ?
N4 Mg2 Mg1 138.91(5) . . ?
N3 Mg2 Mg1 154.77(5) . . ?
C53 Mg2 Mg1 169.25(5) . . ?
N4 Mg2 H 123.2(8) . . ?
N3 Mg2 H 141.7(8) . . ?
C53 Mg2 H 141.9(8) . . ?
Mg1 Mg2 H 42.6(8) . . ?
N4 Mg2 HA 124.7(7) . . ?
N3 Mg2 HA 123.4(7) . . ?
C53 Mg2 HA 131.7(7) . . ?
Mg1 Mg2 HA 42.2(7) . . ?
H Mg2 HA 84.8(10) . . ?
C36 N1 C1 131.68(15) . . ?
C36 N1 Mg1 91.89(11) . . ?
C1 N1 Mg1 132.39(12) . . ?
C36 N2 C41 131.97(16) . . ?
C36 N2 Mg1 93.82(11) . . ?
C41 N2 Mg1 132.17(12) . . ?
C53 N3 C58 135.29(16) . . ?
C53 N3 Mg2 92.24(11) . . ?
C58 N3 Mg2 131.71(12) . . ?
C53 N4 C93 132.24(16) . . ?
C53 N4 Mg2 92.73(11) . . ?
C93 N4 Mg2 135.03(13) . . ?
N1 C36 N2 109.89(16) . . ?
N1 C36 C37 126.54(15) . . ?
N2 C36 C37 123.55(16) . . ?
N1 C36 Mg1 56.01(9) . . ?
N2 C36 Mg1 54.07(10) . . ?
C37 C36 Mg1 174.17(12) . . ?
C60 C59 C58 119.72(16) . . ?
C60 C59 C77 120.00(16) . . ?
C58 C59 C77 120.28(16) . . ?
C83 C78 C79 118.41(17) . . ?
C83 C78 C77 123.07(16) . . ?
C79 C78 C77 118.44(17) . . ?
C5 C6 C1 119.03(16) . . ?
C5 C6 C20 120.27(15) . . ?
C1 C6 C20 120.66(15) . . ?
C59 C58 C63 118.73(16) . . ?
C59 C58 N3 119.75(15) . . ?
C63 C58 N3 120.40(16) . . ?
C3 C2 C1 120.14(16) . . ?
C3 C2 C7 121.20(15) . . ?
C1 C2 C7 118.35(15) . . ?
C63 C62 C61 122.55(16) . . ?
C63 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
C59 C60 C61 122.11(17) . . ?
C59 C60 H60 118.9 . . ?
C61 C60 H60 118.9 . . ?
C2 C3 C4 121.67(16) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C62 C63 C58 119.34(16) . . ?
C62 C63 C64 120.24(16) . . ?
C58 C63 C64 120.36(16) . . ?
C15 C14 C19 118.33(18) . . ?
C15 C14 C7 123.83(18) . . ?
C19 C14 C7 117.84(17) . . ?
C8 C7 C2 109.61(14) . . ?
C8 C7 C14 113.86(15) . . ?
C2 C7 C14 112.94(14) . . ?
C8 C7 H7 106.6 . . ?
C2 C7 H7 106.6 . . ?
C14 C7 H7 106.6 . . ?
C6 C1 C2 118.88(16) . . ?
C6 C1 N1 120.76(15) . . ?
C2 C1 N1 119.45(15) . . ?
C78 C77 C84 109.88(14) . . ?
C78 C77 C59 113.22(15) . . ?
C84 C77 C59 114.15(14) . . ?
C78 C77 H77 106.3 . . ?
C84 C77 H77 106.3 . . ?
C59 C77 H77 106.3 . . ?
C32 C27 C28 118.38(19) . . ?
C32 C27 C20 122.34(17) . . ?
C28 C27 C20 119.28(18) . . ?
C4 C5 C6 122.67(16) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
N4 C53 N3 110.17(16) . . ?
N4 C53 C54 123.31(16) . . ?
N3 C53 C54 126.40(16) . . ?
N4 C53 Mg2 54.92(9) . . ?
N3 C53 Mg2 55.25(10) . . ?
C54 C53 Mg2 176.10(13) . . ?
C38 C37 C40 107.89(15) . . ?
C38 C37 C36 114.22(15) . . ?
C40 C37 C36 109.16(15) . . ?
C38 C37 C39 107.66(15) . . ?
C40 C37 C39 107.95(16) . . ?
C36 C37 C39 109.77(15) . . ?
C13 C8 C9 118.29(17) . . ?
C13 C8 C7 121.29(16) . . ?
C9 C8 C7 120.41(16) . . ?
C62 C61 C60 117.53(17) . . ?
C62 C61 C90 119.91(16) . . ?
C60 C61 C90 122.48(17) . . ?
C95 C94 C93 118.75(19) . . ?
C95 C94 C102 119.55(18) . . ?
C93 C94 C102 121.59(17) . . ?
C26 C21 C22 118.12(18) . . ?
C26 C21 C20 123.58(17) . . ?
C22 C21 C20 118.28(16) . . ?
C5 C4 C3 117.46(16) . . ?
C5 C4 C33 121.33(16) . . ?
C3 C4 C33 120.99(16) . . ?
C89 C84 C85 118.05(18) . . ?
C89 C84 C77 119.18(17) . . ?
C85 C84 C77 122.73(17) . . ?
C27 C20 C6 113.39(15) . . ?
C27 C20 C21 112.80(15) . . ?
C6 C20 C21 110.79(15) . . ?
C27 C20 H20 106.4 . . ?
C6 C20 H20 106.4 . . ?
C21 C20 H20 106.4 . . ?
C98 C93 C94 120.03(18) . . ?
C98 C93 N4 119.95(17) . . ?
C94 C93 N4 119.07(17) . . ?
C46 C41 C42 119.80(17) . . ?
C46 C41 N2 119.87(16) . . ?
C42 C41 N2 119.19(16) . . ?
C4 C33 C34 110.32(15) . . ?
C4 C33 C35 112.49(16) . . ?
C34 C33 C35 110.69(16) . . ?
C4 C33 H33 107.7 . . ?
C34 C33 H33 107.7 . . ?
C35 C33 H33 107.7 . . ?
C78 C83 C82 120.80(18) . . ?
C78 C83 H83 119.6 . . ?
C82 C83 H83 119.6 . . ?
C10 C9 C8 121.02(18) . . ?
C10 C9 Mg1 93.40(12) . . ?
C8 C9 Mg1 92.40(11) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
Mg1 C9 H9 84.1 . . ?
C45 C46 C41 119.04(18) . . ?
C45 C46 C50 119.35(17) . . ?
C41 C46 C50 121.55(17) . . ?
C12 C13 C8 120.37(17) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C72 C71 C76 118.18(18) . . ?
C72 C71 C64 119.86(17) . . ?
C76 C71 C64 121.83(18) . . ?
C80 C79 C78 120.97(19) . . ?
C80 C79 H79 119.5 . . ?
C78 C79 H79 119.5 . . ?
C84 C89 C88 121.22(19) . . ?
C84 C89 H89 119.4 . . ?
C88 C89 H89 119.4 . . ?
C18 C19 C14 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C75 C76 C71 120.88(19) . . ?
C75 C76 H76 119.6 . . ?
C71 C76 H76 119.6 . . ?
C71 C64 C63 111.80(15) . . ?
C71 C64 C65 112.09(15) . . ?
C63 C64 C65 113.58(16) . . ?
C71 C64 H64 106.3 . . ?
C63 C64 H64 106.3 . . ?
C65 C64 H64 106.3 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C94 C102 C103 111.09(17) . . ?
C94 C102 C104 113.01(17) . . ?
C103 C102 C104 109.68(17) . . ?
C94 C102 H102 107.6 . . ?
C103 C102 H102 107.6 . . ?
C104 C102 H102 107.6 . . ?
C43 C42 C41 118.85(17) . . ?
C43 C42 C47 120.16(17) . . ?
C41 C42 C47 120.84(16) . . ?
C61 C90 C92 113.92(16) . . ?
C61 C90 C91 109.84(17) . . ?
C92 C90 C91 110.64(18) . . ?
C61 C90 H90 107.4 . . ?
C92 C90 H90 107.4 . . ?
C91 C90 H90 107.4 . . ?
C31 C32 C27 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C11 C10 C9 119.82(18) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C49 C47 C42 110.60(17) . . ?
C49 C47 C48 109.70(17) . . ?
C42 C47 C48 113.01(17) . . ?
C49 C47 H47 107.8 . . ?
C42 C47 H47 107.8 . . ?
C48 C47 H47 107.8 . . ?
C29 C28 C27 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C46 C50 C52 110.66(17) . . ?
C46 C50 C51 112.98(17) . . ?
C52 C50 C51 110.31(16) . . ?
C46 C50 H50 107.6 . . ?
C52 C50 H50 107.6 . . ?
C51 C50 H50 107.6 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C70 C65 C66 117.54(19) . . ?
C70 C65 C64 120.80(17) . . ?
C66 C65 C64 121.53(19) . . ?
C23 C22 C21 121.15(19) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C84 C85 C86 120.9(2) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C80 C81 C82 119.82(18) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 H81 120.1 . . ?
C44 C45 C46 121.25(18) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C65 C70 C69 121.6(2) . . ?
C65 C70 H70 119.2 . . ?
C69 C70 H70 119.2 . . ?
C10 C11 C12 119.76(18) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C44 C43 C42 121.45(19) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C21 C26 C25 120.88(19) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C11 C12 C13 120.71(19) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C57 C54 C56 107.76(16) . . ?
C57 C54 C55 107.63(16) . . ?
C56 C54 C55 109.12(16) . . ?
C57 C54 C53 112.97(15) . . ?
C56 C54 C53 108.23(16) . . ?
C55 C54 C53 111.04(15) . . ?
C81 C82 C83 119.9(2) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C76 C75 C74 120.1(2) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C73 C72 C71 120.95(19) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C86 C87 C88 119.36(19) . . ?
C86 C87 H87 120.3 . . ?
C88 C87 H87 120.3 . . ?
C97 C98 C93 118.79(19) . . ?
C97 C98 C99 119.54(19) . . ?
C93 C98 C99 121.51(18) . . ?
C81 C80 C79 120.02(18) . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C24 C25 C26 120.39(19) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C87 C88 C89 120.1(2) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C45 C44 C43 119.62(18) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C74 C73 C72 120.3(2) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C87 C86 C85 120.43(19) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C73 C74 C75 119.6(2) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C96 C95 C94 121.7(2) . . ?
C96 C95 H95 119.2 . . ?
C94 C95 H95 119.2 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C16 C17 C18 119.52(19) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C68 C69 C70 120.0(2) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C29 C30 C31 119.8(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C96 C97 C98 121.4(2) . . ?
C96 C97 H97 119.3 . . ?
C98 C97 H97 119.3 . . ?
C100 C99 C98 111.15(18) . . ?
C100 C99 C101 110.20(19) . . ?
C98 C99 C101 112.68(19) . . ?
C100 C99 H99 107.5 . . ?
C98 C99 H99 107.5 . . ?
C101 C99 H99 107.5 . . ?
C65 C66 C67 120.7(2) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C67 C68 C69 119.5(2) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C102 C104 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C68 C67 C66 120.5(2) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C95 C96 C97 119.30(19) . . ?
C95 C96 H96 120.3 . . ?
C97 C96 H96 120.3 . . ?
C99 C101 H10J 109.5 . . ?
C99 C101 H10K 109.5 . . ?
H10J C101 H10K 109.5 . . ?
C99 C101 H10L 109.5 . . ?
H10J C101 H10L 109.5 . . ?
H10K C101 H10L 109.5 . . ?
C106 C107 C108 121.5(3) . . ?
C106 C107 H107 119.2 . . ?
C108 C107 H107 119.2 . . ?
C111 C106 C107 118.6(3) . . ?
C111 C106 C105 119.0(4) . . ?
C107 C106 C105 122.2(3) . . ?
C109 C108 C107 118.9(3) . . ?
C109 C108 H108 120.5 . . ?
C107 C108 H108 120.5 . . ?
C119 C120 C120 114.2(4) . 2_675 ?
C119 C120 H12A 108.7 . . ?
C120 C120 H12A 108.7 2_675 . ?
C119 C120 H12B 108.7 . . ?
C120 C120 H12B 108.7 2_675 . ?
H12A C120 H12B 107.6 . . ?
C110 C109 C108 119.5(3) . . ?
C110 C109 H109 120.2 . . ?
C108 C109 H109 120.2 . . ?
C109 C110 C111 121.7(3) . . ?
C109 C110 H110 119.2 . . ?
C111 C110 H110 119.2 . . ?
C120 C119 C118 113.3(3) . . ?
C120 C119 H11O 108.9 . . ?
C118 C119 H11O 108.9 . . ?
C120 C119 H11P 108.9 . . ?
C118 C119 H11P 108.9 . . ?
H11O C119 H11P 107.7 . . ?
C106 C111 C110 119.7(3) . . ?
C106 C111 H111 120.2 . . ?
C110 C111 H111 120.2 . . ?
C106 C105 H10M 109.5 . . ?
C106 C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
C106 C105 H10O 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C112 C113 C114 109.9(4) . . ?
C112 C113 H11A 109.7 . . ?
C114 C113 H11A 109.7 . . ?
C112 C113 H11B 109.7 . . ?
C114 C113 H11B 109.7 . . ?
H11A C113 H11B 108.2 . . ?
C115 C116 C117 115.5(5) . . ?
C115 C116 H11C 108.4 . . ?
C117 C116 H11C 108.4 . . ?
C115 C116 H11D 108.4 . . ?
C117 C116 H11D 108.4 . . ?
H11C C116 H11D 107.5 . . ?
C116 C115 C114 116.5(4) . . ?
C116 C115 H11E 108.2 . . ?
C114 C115 H11E 108.2 . . ?
C116 C115 H11F 108.2 . . ?
C114 C115 H11F 108.2 . . ?
H11E C115 H11F 107.3 . . ?
C113 C114 C115 115.4(4) . . ?
C113 C114 H11G 108.4 . . ?
C115 C114 H11G 108.4 . . ?
C113 C114 H11H 108.4 . . ?
C115 C114 H11H 108.4 . . ?
H11G C114 H11H 107.5 . . ?
C123 C124 C125 119.1(12) . . ?
C123 C124 H124 120.4 . . ?
C125 C124 H124 120.4 . . ?
C124 C125 C126 117.7(12) . . ?
C124 C125 H125 121.2 . . ?
C126 C125 H125 121.2 . . ?
C121 C126 C125 123.5(12) . . ?
C121 C126 H126 118.3 . . ?
C125 C126 H126 118.3 . . ?
C122 C121 C126 117.0(13) . . ?
C122 C121 H121 121.5 . . ?
C126 C121 H121 121.5 . . ?
C121 C122 C123 121.1(12) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 H122 119.5 . . ?
C124 C123 C122 121.6(11) . . ?
C124 C123 H123 119.2 . . ?
C122 C123 H123 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.894
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.894
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.049

# start Validation Reply Form
_vrf_PLAT029_compound10          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.894 Why?
RESPONSE: The low value (89.4%) for completeness of data to theta = 25.5 deg.
 arises from hardware constraints associated with the diffractometer used at the 
 Australian Synchrotron. 
 Its minimum crystal to detector distance is 72 mm and its
 goniometer only rotates about the phi axis.
;
