# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_FO5493
_database_code_depnum_ccdc_archive 'CCDC 1046878'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_publcif_datablock.id            {c54ee472-c6eb-4ad0-af1c-2529711db1b3}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H23 N3'
_chemical_formula_sum            'C18 H23 N3'
_chemical_formula_weight         281.39

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           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.4016(3)
_cell_length_b                   22.3568(7)
_cell_length_c                   8.8088(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.330(2)
_cell_angle_gamma                90.00
_cell_volume                     1644.49(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12568
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         27.51
_reflns_number_total             3757
_reflns_number_gt                3220
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0676P)²+0.7074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3757
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1522
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.023
_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 0.75770(15) 0.69113(5) 0.46837(13) 0.0236(3) Uani 1 1 d . . .
N2 N 0.78189(15) 0.70005(5) 0.33066(13) 0.0245(3) Uani 1 1 d . . .
N3 N 0.72671(16) 0.75213(6) 0.27385(14) 0.0271(3) Uani 1 1 d . . .
H1N3 H 0.731(2) 0.7566(9) 0.175(2) 0.037(5) Uiso 1 1 d . . .
C1 C 0.82869(17) 0.63606(6) 0.52715(15) 0.0233(3) Uani 1 1 d . . .
C2 C 0.72799(18) 0.59161(7) 0.57406(16) 0.0259(3) Uani 1 1 d . . .
C3 C 0.7969(2) 0.54079(7) 0.64583(17) 0.0297(3) Uani 1 1 d . . .
H3 H 0.722(2) 0.5103(8) 0.680(2) 0.032(5) Uiso 1 1 d . . .
C4 C 0.9616(2) 0.53338(7) 0.67259(17) 0.0297(3) Uani 1 1 d . . .
C5 C 1.05835(19) 0.57773(7) 0.62247(18) 0.0309(3) Uani 1 1 d . . .
H5 H 1.175(3) 0.5727(9) 0.640(2) 0.047(6) Uiso 1 1 d . . .
C6 C 0.99575(18) 0.62914(7) 0.54931(17) 0.0280(3) Uani 1 1 d . . .
C7 C 0.54866(19) 0.59768(8) 0.5448(2) 0.0335(4) Uani 1 1 d . . .
H7C H 0.4977 0.5653 0.5970 0.050 Uiso 1 1 calc R . .
H7B H 0.5156 0.5953 0.4347 0.050 Uiso 1 1 calc R . .
H7A H 0.5160 0.6363 0.5836 0.050 Uiso 1 1 calc R . .
C8 C 1.0334(3) 0.47872(8) 0.7541(2) 0.0387(4) Uani 1 1 d . . .
H8C H 1.051(3) 0.4848(11) 0.859(3) 0.060(7) Uiso 1 1 d . . .
H8B H 1.123(3) 0.4655(12) 0.715(3) 0.067(7) Uiso 1 1 d . . .
H8A H 0.960(4) 0.4427(14) 0.745(3) 0.086(9) Uiso 1 1 d . . .
C9 C 1.1059(2) 0.67507(9) 0.4943(3) 0.0425(4) Uani 1 1 d . . .
H9C H 1.101(3) 0.6772(10) 0.378(3) 0.057(6) Uiso 1 1 d . . .
H9B H 1.218(3) 0.6686(10) 0.534(3) 0.053(6) Uiso 1 1 d . . .
H9A H 1.081(3) 0.7142(12) 0.521(3) 0.062(7) Uiso 1 1 d . . .
C10 C 0.63498(18) 0.79423(6) 0.35084(15) 0.0242(3) Uani 1 1 d . . .
C11 C 0.71274(19) 0.83990(7) 0.43767(16) 0.0268(3) Uani 1 1 d . . .
C12 C 0.6179(2) 0.88234(7) 0.50185(18) 0.0329(4) Uani 1 1 d . . .
H12 H 0.670(3) 0.9143(10) 0.565(2) 0.047(6) Uiso 1 1 d . . .
C13 C 0.4521(2) 0.88021(7) 0.47998(18) 0.0346(4) Uani 1 1 d . . .
C14 C 0.3787(2) 0.83369(8) 0.39387(18) 0.0324(4) Uani 1 1 d . . .
H14 H 0.265(3) 0.8315(9) 0.380(2) 0.044(5) Uiso 1 1 d . . .
C15 C 0.46797(19) 0.78971(7) 0.33009(16) 0.0277(3) Uani 1 1 d . . .
C16 C 0.8922(2) 0.84404(8) 0.46203(19) 0.0344(4) Uani 1 1 d . . .
H16A H 0.9284 0.8763 0.3989 0.052 Uiso 1 1 calc R . .
H16B H 0.9389 0.8061 0.4332 0.052 Uiso 1 1 calc R . .
H16C H 0.9265 0.8524 0.5699 0.052 Uiso 1 1 calc R . .
C17 C 0.3520(3) 0.92588(11) 0.5528(3) 0.0538(6) Uani 1 1 d . . .
H17C H 0.417(4) 0.9624(16) 0.587(4) 0.108(11) Uiso 1 1 d . . .
H17B H 0.268(5) 0.9414(17) 0.488(4) 0.114(12) Uiso 1 1 d . . .
H17A H 0.311(4) 0.9097(14) 0.649(4) 0.095(10) Uiso 1 1 d . . .
C18 C 0.3891(2) 0.73857(8) 0.2411(2) 0.0376(4) Uani 1 1 d . . .
H18C H 0.408(3) 0.7405(10) 0.135(3) 0.051(6) Uiso 1 1 d . . .
H18B H 0.270(3) 0.7399(10) 0.242(2) 0.051(6) Uiso 1 1 d . . .
H18A H 0.428(2) 0.6997(10) 0.280(2) 0.043(5) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.2677(16) . ?
N1 C1 1.4391(18) . ?
N2 N3 1.3303(17) . ?
N3 C10 1.4336(18) . ?
N3 H1N3 0.88(2) . ?
C1 C2 1.397(2) . ?
C1 C6 1.404(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.506(2) . ?
C3 C4 1.388(2) . ?
C3 H3 0.995(19) . ?
C4 C5 1.385(2) . ?
C4 C8 1.509(2) . ?
C5 C6 1.392(2) . ?
C5 H5 0.98(2) . ?
C6 C9 1.498(2) . ?
C7 H7C 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7A 0.9800 . ?
C8 H8C 0.93(3) . ?
C8 H8B 0.91(3) . ?
C8 H8A 1.01(3) . ?
C9 H9C 1.02(2) . ?
C9 H9B 0.98(2) . ?
C9 H9A 0.94(3) . ?
C10 C11 1.394(2) . ?
C10 C15 1.399(2) . ?
C11 C12 1.398(2) . ?
C11 C16 1.502(2) . ?
C12 C13 1.386(3) . ?
C12 H12 0.98(2) . ?
C13 C14 1.391(2) . ?
C13 C17 1.510(2) . ?
C14 C15 1.392(2) . ?
C14 H14 0.95(2) . ?
C15 C18 1.499(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17C 1.01(4) . ?
C17 H17B 0.93(4) . ?
C17 H17A 1.02(3) . ?
C18 H18C 0.96(2) . ?
C18 H18B 1.00(2) . ?
C18 H18A 0.98(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 C1 112.03(11) . . ?
N1 N2 N3 114.31(12) . . ?
N2 N3 C10 125.45(11) . . ?
N2 N3 H1N3 114.9(13) . . ?
C10 N3 H1N3 118.4(13) . . ?
C2 C1 C6 120.61(13) . . ?
C2 C1 N1 118.33(13) . . ?
C6 C1 N1 120.84(13) . . ?
C3 C2 C1 118.61(14) . . ?
C3 C2 C7 120.56(14) . . ?
C1 C2 C7 120.82(13) . . ?
C4 C3 C2 122.06(15) . . ?
C4 C3 H3 121.0(11) . . ?
C2 C3 H3 116.9(11) . . ?
C5 C4 C3 118.00(14) . . ?
C5 C4 C8 120.94(16) . . ?
C3 C4 C8 121.06(15) . . ?
C4 C5 C6 122.26(15) . . ?
C4 C5 H5 118.6(12) . . ?
C6 C5 H5 119.1(13) . . ?
C5 C6 C1 118.44(14) . . ?
C5 C6 C9 120.02(15) . . ?
C1 C6 C9 121.54(14) . . ?
C2 C7 H7C 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7C C7 H7B 109.5 . . ?
C2 C7 H7A 109.5 . . ?
H7C C7 H7A 109.5 . . ?
H7B C7 H7A 109.5 . . ?
C4 C8 H8C 111.4(15) . . ?
C4 C8 H8B 112.8(16) . . ?
H8C C8 H8B 112(2) . . ?
C4 C8 H8A 113.6(17) . . ?
H8C C8 H8A 103(2) . . ?
H8B C8 H8A 103(2) . . ?
C6 C9 H9C 113.3(13) . . ?
C6 C9 H9B 112.8(13) . . ?
H9C C9 H9B 107.3(18) . . ?
C6 C9 H9A 113.3(15) . . ?
H9C C9 H9A 103.1(19) . . ?
H9B C9 H9A 106(2) . . ?
C11 C10 C15 121.82(13) . . ?
C11 C10 N3 119.77(13) . . ?
C15 C10 N3 118.33(13) . . ?
C10 C11 C12 117.75(15) . . ?
C10 C11 C16 121.70(14) . . ?
C12 C11 C16 120.55(14) . . ?
C13 C12 C11 121.96(15) . . ?
C13 C12 H12 118.8(13) . . ?
C11 C12 H12 119.2(13) . . ?
C12 C13 C14 118.68(14) . . ?
C12 C13 C17 121.06(18) . . ?
C14 C13 C17 120.22(18) . . ?
C13 C14 C15 121.49(15) . . ?
C13 C14 H14 119.1(13) . . ?
C15 C14 H14 119.4(13) . . ?
C14 C15 C10 118.26(14) . . ?
C14 C15 C18 121.54(15) . . ?
C10 C15 C18 120.20(14) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17C 111(2) . . ?
C13 C17 H17B 114(2) . . ?
H17C C17 H17B 103(3) . . ?
C13 C17 H17A 111.7(17) . . ?
H17C C17 H17A 105(3) . . ?
H17B C17 H17A 110(3) . . ?
C15 C18 H18C 111.2(13) . . ?
C15 C18 H18B 111.1(13) . . ?
H18C C18 H18B 105.8(18) . . ?
C15 C18 H18A 112.4(12) . . ?
H18C C18 H18A 107.3(18) . . ?
H18B C18 H18A 108.8(17) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_FO5479
_database_code_depnum_ccdc_archive 'CCDC 1046879'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_publcif_datablock.id            {24acde0a-1486-4608-a748-4b10e1203a4e}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H37 K N3 O2'
_chemical_formula_sum            'C26 H37 K N3 O2'
_chemical_formula_weight         462.69

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.7817(3)
_cell_length_b                   11.9271(3)
_cell_length_c                   12.8777(3)
_cell_angle_alpha                64.382(1)
_cell_angle_beta                 74.816(1)
_cell_angle_gamma                81.082(1)
_cell_volume                     1305.91(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             498
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6926
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8172
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         27.39
_reflns_number_total             5802
_reflns_number_gt                5400
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0487P)²+1.5842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5802
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1286
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.011
_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 0.55340(4) 0.59716(4) 0.55390(3) 0.02215(12) Uani 1 1 d . . .
O1 O 0.60234(19) 0.84980(14) 0.44680(14) 0.0395(4) Uani 1 1 d . B .
O2 O 0.63995(19) 0.63551(16) 0.72336(15) 0.0406(4) Uani 1 1 d . . .
N1 N 0.34239(16) 0.65501(14) 0.42017(13) 0.0208(3) Uani 1 1 d . . .
N2 N 0.23652(15) 0.60880(14) 0.51162(13) 0.0200(3) Uani 1 1 d . . .
N3 N 0.27875(16) 0.51492(14) 0.59910(13) 0.0216(3) Uani 1 1 d . . .
C1 C 0.30212(18) 0.76317(16) 0.32771(16) 0.0212(3) Uani 1 1 d . C .
C2 C 0.2065(2) 0.85940(17) 0.34309(18) 0.0246(4) Uani 1 1 d . . .
C3 C 0.1796(2) 0.96248(18) 0.2428(2) 0.0299(4) Uani 1 1 d . C .
H3 H 0.113(3) 1.026(2) 0.256(2) 0.036(6) Uiso 1 1 d . . .
C4 C 0.2473(2) 0.97772(18) 0.12875(19) 0.0314(4) Uani 1 1 d . . .
C5 C 0.3471(2) 0.88542(18) 0.11585(18) 0.0280(4) Uani 1 1 d . C .
H5 H 0.395(3) 0.897(2) 0.038(2) 0.033(6) Uiso 1 1 d . . .
C6 C 0.3740(2) 0.77887(17) 0.21232(16) 0.0234(4) Uani 1 1 d . . .
C7 C 0.1391(2) 0.8589(2) 0.4630(2) 0.0322(4) Uani 1 1 d . C .
H7C H 0.104(3) 0.946(3) 0.453(2) 0.048(8) Uiso 1 1 d . . .
H7B H 0.205(3) 0.829(2) 0.515(2) 0.036(6) Uiso 1 1 d . . .
H7A H 0.060(3) 0.805(3) 0.506(3) 0.049(8) Uiso 1 1 d . . .
C8 C 0.2148(3) 1.0886(2) 0.0213(2) 0.0453(6) Uani 1 1 d . C .
H8B H 0.185(4) 1.154(3) 0.037(3) 0.067(10) Uiso 1 1 d . . .
H8A H 0.141(4) 1.072(3) -0.005(3) 0.070(10) Uiso 1 1 d . . .
C9 C 0.4781(2) 0.6788(2) 0.19294(18) 0.0293(4) Uani 1 1 d . . .
H9C H 0.550(3) 0.650(2) 0.243(2) 0.037(7) Uiso 1 1 d . . .
H9B H 0.430(3) 0.604(2) 0.212(2) 0.037(7) Uiso 1 1 d . . .
H9A H 0.529(3) 0.708(3) 0.109(3) 0.043(7) Uiso 1 1 d . . .
C10 C 0.16313(18) 0.45729(16) 0.69443(16) 0.0206(3) Uani 1 1 d . C .
C11 C 0.14583(19) 0.47085(17) 0.80022(16) 0.0222(4) Uani 1 1 d . . .
C12 C 0.0448(2) 0.40263(18) 0.89851(17) 0.0256(4) Uani 1 1 d . C .
H12 H 0.032(2) 0.416(2) 0.970(2) 0.026(6) Uiso 1 1 d . . .
C13 C -0.0402(2) 0.32198(18) 0.89449(17) 0.0269(4) Uani 1 1 d . . .
C14 C -0.0234(2) 0.31135(18) 0.78828(18) 0.0253(4) Uani 1 1 d . C .
H14 H -0.080(3) 0.257(2) 0.784(2) 0.030(6) Uiso 1 1 d . . .
C15 C 0.07681(19) 0.37762(17) 0.68833(16) 0.0225(4) Uani 1 1 d . . .
C16 C 0.2350(2) 0.5585(2) 0.8072(2) 0.0295(4) Uani 1 1 d . C .
H16C H 0.336(3) 0.536(2) 0.792(2) 0.040(7) Uiso 1 1 d . . .
H16B H 0.223(3) 0.643(3) 0.747(3) 0.046(7) Uiso 1 1 d . . .
H16A H 0.210(3) 0.561(3) 0.885(3) 0.046(8) Uiso 1 1 d . . .
C17 C -0.1478(3) 0.2475(2) 1.0020(2) 0.0396(5) Uani 1 1 d . C .
H17C H -0.124(4) 0.234(3) 1.076(3) 0.068(10) Uiso 1 1 d . . .
H17B H -0.152(3) 0.164(3) 1.008(3) 0.060(9) Uiso 1 1 d . . .
H17A H -0.239(4) 0.289(3) 1.003(3) 0.071(10) Uiso 1 1 d . . .
C18 C 0.0947(2) 0.3586(2) 0.57699(18) 0.0269(4) Uani 1 1 d . . .
H18C H 0.117(3) 0.435(2) 0.504(2) 0.036(7) Uiso 1 1 d . . .
H18B H 0.173(3) 0.296(2) 0.571(2) 0.033(6) Uiso 1 1 d . . .
H18A H 0.009(3) 0.329(3) 0.575(2) 0.043(7) Uiso 1 1 d . . .
C19 C 0.5960(4) 0.8951(3) 0.3260(3) 0.0596(8) Uani 1 1 d . . .
H19A H 0.5045 0.9414 0.3126 0.072 Uiso 0.50 1 calc PR A 1
H19B H 0.6060 0.8253 0.3018 0.072 Uiso 0.50 1 calc PR A 1
H19C H 0.6641 0.8452 0.2890 0.072 Uiso 0.50 1 calc PR A 2
H19D H 0.4997 0.8844 0.3212 0.072 Uiso 0.50 1 calc PR A 2
C20 C 0.7143(5) 0.9774(4) 0.2593(4) 0.0321(9) Uiso 0.50 1 d P B 1
H20A H 0.7034 1.0334 0.1783 0.039 Uiso 0.50 1 calc PR B 1
H20B H 0.8071 0.9306 0.2563 0.039 Uiso 0.50 1 calc PR B 1
C20A C 0.6277(13) 1.0220(11) 0.2626(10) 0.116(3) Uiso 0.50 1 d P B 2
H20C H 0.5449 1.0789 0.2722 0.139 Uiso 0.50 1 calc PR B 2
H20D H 0.6696 1.0441 0.1778 0.139 Uiso 0.50 1 calc PR B 2
C21 C 0.6915(7) 1.0520(6) 0.3439(5) 0.0503(13) Uiso 0.50 1 d P B 1
H21A H 0.7729 1.1023 0.3264 0.060 Uiso 0.50 1 calc PR B 1
H21B H 0.6020 1.1038 0.3435 0.060 Uiso 0.50 1 calc PR B 1
C21A C 0.7524(7) 1.0139(6) 0.3416(5) 0.0548(14) Uiso 0.50 1 d P B 2
H21C H 0.8455 0.9788 0.3130 0.066 Uiso 0.50 1 calc PR B 2
H21D H 0.7645 1.0963 0.3383 0.066 Uiso 0.50 1 calc PR B 2
C22 C 0.6855(3) 0.9314(2) 0.4570(2) 0.0438(6) Uani 1 1 d . . .
H22A H 0.7821 0.8938 0.4641 0.053 Uiso 0.50 1 calc PR B 1
H22B H 0.6409 0.9484 0.5275 0.053 Uiso 0.50 1 calc PR B 1
H22C H 0.6241 0.9795 0.4994 0.053 Uiso 0.50 1 calc PR B 2
H22D H 0.7581 0.8825 0.5024 0.053 Uiso 0.50 1 calc PR B 2
C23 C 0.5747(11) 0.6389(9) 0.8361(8) 0.054(2) Uani 0.50 1 d P C 1
H23A H 0.5937 0.5602 0.9023 0.065 Uiso 0.50 1 calc PR C 1
H23B H 0.4711 0.6572 0.8451 0.065 Uiso 0.50 1 calc PR C 1
C23A C 0.5557(12) 0.6959(10) 0.7919(10) 0.067(3) Uani 0.50 1 d P C 2
H23C H 0.4728 0.6475 0.8466 0.080 Uiso 0.50 1 calc PR C 2
H23D H 0.5231 0.7808 0.7425 0.080 Uiso 0.50 1 calc PR C 2
C24 C 0.6529(10) 0.7489(9) 0.8259(8) 0.059(2) Uani 0.50 1 d P C 1
H24A H 0.6239 0.8301 0.7676 0.070 Uiso 0.50 1 calc PR C 1
H24B H 0.6404 0.7531 0.9030 0.070 Uiso 0.50 1 calc PR C 1
C24A C 0.6794(11) 0.6987(10) 0.8667(7) 0.056(2) Uani 0.50 1 d P C 2
H24C H 0.6633 0.7728 0.8851 0.067 Uiso 0.50 1 calc PR C 2
H24D H 0.6787 0.6225 0.9404 0.067 Uiso 0.50 1 calc PR C 2
C25 C 0.8053(3) 0.7044(4) 0.7822(3) 0.0668(9) Uani 1 1 d . . .
H25A H 0.8634 0.7761 0.7255 0.080 Uiso 0.50 1 calc PR C 1
H25B H 0.8519 0.6553 0.8491 0.080 Uiso 0.50 1 calc PR C 1
H25C H 0.8873 0.6719 0.8203 0.080 Uiso 0.50 1 calc PR C 2
H25D H 0.8217 0.7913 0.7238 0.080 Uiso 0.50 1 calc PR C 2
C26 C 0.7863(3) 0.6267(3) 0.7245(3) 0.0624(8) Uani 1 1 d . C .
H26A H 0.8442 0.6565 0.6429 0.075 Uiso 1 1 calc R . .
H26B H 0.8165 0.5391 0.7686 0.075 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 O2 2.7639(16) . ?
K1 O1 2.7782(16) . ?
K1 N3 2.8324(15) . ?
K1 N1 2.8452(16) . ?
K1 N3 2.8753(16) 2_666 ?
K1 N1 2.9250(15) 2_666 ?
K1 N2 3.2075(15) 2_666 ?
K1 N2 3.2571(15) . ?
K1 C18 3.424(2) 2_666 ?
K1 C9 3.473(2) 2_666 ?
K1 C19 3.495(3) . ?
K1 K1 3.5613(8) 2_666 ?
O1 C19 1.425(3) . ?
O1 C22 1.427(3) . ?
O2 C23A 1.400(10) . ?
O2 C26 1.423(3) . ?
O2 C23 1.440(10) . ?
N1 N2 1.319(2) . ?
N1 C1 1.413(2) . ?
N1 K1 2.9250(15) 2_666 ?
N2 N3 1.305(2) . ?
N2 K1 3.2075(15) 2_666 ?
N3 C10 1.429(2) . ?
N3 K1 2.8753(16) 2_666 ?
C1 C6 1.411(3) . ?
C1 C2 1.413(3) . ?
C2 C3 1.398(3) . ?
C2 C7 1.510(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.96(3) . ?
C4 C5 1.391(3) . ?
C4 C8 1.510(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.94(3) . ?
C6 C9 1.507(3) . ?
C7 H7C 1.01(3) . ?
C7 H7B 0.97(3) . ?
C7 H7A 0.97(3) . ?
C8 H8B 0.87(4) . ?
C8 H8A 0.95(4) . ?
C9 K1 3.473(2) 2_666 ?
C9 H9C 1.00(3) . ?
C9 H9B 0.98(3) . ?
C9 H9A 0.99(3) . ?
C10 C15 1.404(2) . ?
C10 C11 1.404(3) . ?
C11 C12 1.394(3) . ?
C11 C16 1.506(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.97(2) . ?
C13 C14 1.393(3) . ?
C13 C17 1.509(3) . ?
C14 C15 1.394(3) . ?
C14 H14 0.95(2) . ?
C15 C18 1.509(3) . ?
C16 H16C 0.98(3) . ?
C16 H16B 0.98(3) . ?
C16 H16A 0.98(3) . ?
C17 H17C 0.98(4) . ?
C17 H17B 0.98(3) . ?
C17 H17A 0.95(4) . ?
C18 K1 3.424(2) 2_666 ?
C18 H18C 0.99(3) . ?
C18 H18B 0.99(3) . ?
C18 H18A 0.97(3) . ?
C19 C20A 1.414(12) . ?
C19 C20 1.464(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C20 C21 1.637(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20A C21A 1.749(13) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21 C22 1.538(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21A C22 1.425(7) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C23 C24 1.560(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23A C24A 1.745(14) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24 C25 1.547(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24A C25 1.402(11) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25 C26 1.471(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 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
O2 K1 O1 76.89(5) . . ?
O2 K1 N3 120.63(5) . . ?
O1 K1 N3 120.43(5) . . ?
O2 K1 N1 145.71(5) . . ?
O1 K1 N1 86.90(5) . . ?
N3 K1 N1 45.05(4) . . ?
O2 K1 N3 126.52(5) . 2_666 ?
O1 K1 N3 107.99(5) . 2_666 ?
N3 K1 N3 102.79(4) . 2_666 ?
N1 K1 N3 87.07(4) . 2_666 ?
O2 K1 N1 105.95(5) . 2_666 ?
O1 K1 N1 147.85(5) . 2_666 ?
N3 K1 N1 86.36(4) . 2_666 ?
N1 K1 N1 103.79(4) . 2_666 ?
N3 K1 N1 44.04(4) 2_666 2_666 ?
O2 K1 N2 109.09(5) . 2_666 ?
O1 K1 N2 123.82(5) . 2_666 ?
N3 K1 N2 104.31(4) . 2_666 ?
N1 K1 N2 105.06(4) . 2_666 ?
N3 K1 N2 23.98(4) 2_666 2_666 ?
N1 K1 N2 24.28(4) 2_666 2_666 ?
O2 K1 N2 130.27(5) . . ?
O1 K1 N2 99.50(4) . . ?
N3 K1 N2 23.44(4) . . ?
N1 K1 N2 23.76(4) . . ?
N3 K1 N2 102.09(4) 2_666 . ?
N1 K1 N2 102.00(4) 2_666 . ?
N2 K1 N2 113.15(3) 2_666 . ?
O2 K1 C18 80.58(5) . 2_666 ?
O1 K1 C18 70.06(5) . 2_666 ?
N3 K1 C18 157.06(5) . 2_666 ?
N1 K1 C18 122.09(5) . 2_666 ?
N3 K1 C18 54.54(4) 2_666 2_666 ?
N1 K1 C18 78.73(5) 2_666 2_666 ?
N2 K1 C18 56.97(4) 2_666 2_666 ?
N2 K1 C18 145.64(4) . 2_666 ?
O2 K1 C9 71.91(5) . 2_666 ?
O1 K1 C9 148.39(5) . 2_666 ?
N3 K1 C9 73.35(5) . 2_666 ?
N1 K1 C9 116.63(5) . 2_666 ?
N3 K1 C9 94.73(5) 2_666 2_666 ?
N1 K1 C9 50.77(4) 2_666 2_666 ?
N2 K1 C9 72.61(4) 2_666 2_666 ?
N2 K1 C9 96.78(5) . 2_666 ?
C18 K1 C9 108.92(5) 2_666 2_666 ?
O2 K1 C19 99.37(6) . . ?
O1 K1 C19 22.80(6) . . ?
N3 K1 C19 111.25(6) . . ?
N1 K1 C19 69.81(6) . . ?
N3 K1 C19 91.55(7) 2_666 . ?
N1 K1 C19 135.51(7) 2_666 . ?
N2 K1 C19 112.41(7) 2_666 . ?
N2 K1 C19 87.92(6) . . ?
C18 K1 C19 69.98(7) 2_666 . ?
C9 K1 C19 171.19(6) 2_666 . ?
O2 K1 K1 152.34(4) . 2_666 ?
O1 K1 K1 130.70(4) . 2_666 ?
N3 K1 K1 51.94(3) . 2_666 ?
N1 K1 K1 52.91(3) . 2_666 ?
N3 K1 K1 50.86(3) 2_666 2_666 ?
N1 K1 K1 50.89(3) 2_666 2_666 ?
N2 K1 K1 57.24(3) 2_666 2_666 ?
N2 K1 K1 55.91(3) . 2_666 ?
C18 K1 K1 105.31(4) 2_666 2_666 ?
C9 K1 K1 80.72(4) 2_666 2_666 ?
C19 K1 K1 108.07(5) . 2_666 ?
C19 O1 C22 108.03(18) . . ?
C19 O1 K1 108.13(14) . . ?
C22 O1 K1 137.11(14) . . ?
C23A O2 C26 112.9(5) . . ?
C23A O2 C23 28.9(4) . . ?
C26 O2 C23 101.3(4) . . ?
C23A O2 K1 124.1(5) . . ?
C26 O2 K1 120.75(15) . . ?
C23 O2 K1 136.5(4) . . ?
N2 N1 C1 113.28(14) . . ?
N2 N1 K1 95.91(10) . . ?
C1 N1 K1 134.22(11) . . ?
N2 N1 K1 89.94(10) . 2_666 ?
C1 N1 K1 134.74(11) . 2_666 ?
K1 N1 K1 76.21(4) . 2_666 ?
N3 N2 N1 111.96(14) . . ?
N3 N2 K1 63.59(9) . 2_666 ?
N1 N2 K1 65.77(9) . 2_666 ?
N3 N2 K1 59.70(9) . . ?
N1 N2 K1 60.33(9) . . ?
K1 N2 K1 66.85(3) 2_666 . ?
N2 N3 C10 112.30(14) . . ?
N2 N3 K1 96.86(10) . . ?
C10 N3 K1 141.21(12) . . ?
N2 N3 K1 92.43(10) . 2_666 ?
C10 N3 K1 124.20(11) . 2_666 ?
K1 N3 K1 77.21(4) . 2_666 ?
C6 C1 N1 115.92(16) . . ?
C6 C1 C2 118.78(17) . . ?
N1 C1 C2 125.04(17) . . ?
C3 C2 C1 118.54(18) . . ?
C3 C2 C7 118.68(18) . . ?
C1 C2 C7 122.68(18) . . ?
C4 C3 C2 123.11(19) . . ?
C4 C3 H3 120.0(15) . . ?
C2 C3 H3 116.9(15) . . ?
C3 C4 C5 117.35(18) . . ?
C3 C4 C8 122.4(2) . . ?
C5 C4 C8 120.3(2) . . ?
C6 C5 C4 121.83(19) . . ?
C6 C5 H5 121.3(15) . . ?
C4 C5 H5 116.9(15) . . ?
C5 C6 C1 120.21(18) . . ?
C5 C6 C9 119.65(18) . . ?
C1 C6 C9 120.13(17) . . ?
C2 C7 H7C 109.0(16) . . ?
C2 C7 H7B 111.9(15) . . ?
H7C C7 H7B 109(2) . . ?
C2 C7 H7A 113.6(17) . . ?
H7C C7 H7A 108(2) . . ?
H7B C7 H7A 105(2) . . ?
C4 C8 H8B 112(2) . . ?
C4 C8 H8A 111(2) . . ?
H8B C8 H8A 106(3) . . ?
C6 C9 K1 111.30(12) . 2_666 ?
C6 C9 H9C 113.6(15) . . ?
K1 C9 H9C 58.5(15) 2_666 . ?
C6 C9 H9B 111.5(15) . . ?
K1 C9 H9B 51.4(15) 2_666 . ?
H9C C9 H9B 106(2) . . ?
C6 C9 H9A 110.6(16) . . ?
K1 C9 H9A 137.7(16) 2_666 . ?
H9C C9 H9A 108(2) . . ?
H9B C9 H9A 107(2) . . ?
C15 C10 C11 119.72(16) . . ?
C15 C10 N3 121.19(16) . . ?
C11 C10 N3 118.75(16) . . ?
C12 C11 C10 119.26(17) . . ?
C12 C11 C16 120.41(17) . . ?
C10 C11 C16 120.33(16) . . ?
C13 C12 C11 121.76(18) . . ?
C13 C12 H12 120.4(14) . . ?
C11 C12 H12 117.8(14) . . ?
C12 C13 C14 118.24(17) . . ?
C12 C13 C17 121.20(19) . . ?
C14 C13 C17 120.56(19) . . ?
C13 C14 C15 121.62(17) . . ?
C13 C14 H14 119.6(14) . . ?
C15 C14 H14 118.8(14) . . ?
C14 C15 C10 119.37(17) . . ?
C14 C15 C18 119.45(17) . . ?
C10 C15 C18 121.13(16) . . ?
C11 C16 H16C 112.5(16) . . ?
C11 C16 H16B 110.3(16) . . ?
H16C C16 H16B 106(2) . . ?
C11 C16 H16A 111.8(16) . . ?
H16C C16 H16A 107(2) . . ?
H16B C16 H16A 109(2) . . ?
C13 C17 H17C 113(2) . . ?
C13 C17 H17B 111.6(19) . . ?
H17C C17 H17B 105(3) . . ?
C13 C17 H17A 111(2) . . ?
H17C C17 H17A 106(3) . . ?
H17B C17 H17A 110(3) . . ?
C15 C18 K1 104.13(11) . 2_666 ?
C15 C18 H18C 113.5(15) . . ?
K1 C18 H18C 63.6(15) 2_666 . ?
C15 C18 H18B 111.1(14) . . ?
K1 C18 H18B 50.8(14) 2_666 . ?
H18C C18 H18B 106(2) . . ?
C15 C18 H18A 111.4(16) . . ?
K1 C18 H18A 143.8(16) 2_666 . ?
H18C C18 H18A 107(2) . . ?
H18B C18 H18A 107(2) . . ?
C20A C19 O1 112.0(5) . . ?
C20A C19 C20 37.6(5) . . ?
O1 C19 C20 105.6(3) . . ?
C20A C19 K1 160.9(5) . . ?
O1 C19 K1 49.07(11) . . ?
C20 C19 K1 135.4(2) . . ?
C20A C19 H19A 74.0 . . ?
O1 C19 H19A 110.6 . . ?
C20 C19 H19A 110.6 . . ?
K1 C19 H19A 112.9 . . ?
C20A C19 H19B 132.7 . . ?
O1 C19 H19B 110.6 . . ?
C20 C19 H19B 110.6 . . ?
K1 C19 H19B 63.7 . . ?
H19A C19 H19B 108.7 . . ?
C20A C19 H19C 109.2 . . ?
O1 C19 H19C 109.2 . . ?
C20 C19 H19C 77.4 . . ?
K1 C19 H19C 79.2 . . ?
H19A C19 H19C 134.9 . . ?
H19B C19 H19C 35.6 . . ?
C20A C19 H19D 109.2 . . ?
O1 C19 H19D 109.2 . . ?
C20 C19 H19D 140.2 . . ?
K1 C19 H19D 83.3 . . ?
H19A C19 H19D 38.2 . . ?
H19B C19 H19D 74.3 . . ?
H19C C19 H19D 107.9 . . ?
C19 C20 C21 97.7(3) . . ?
C19 C20 H20A 112.2 . . ?
C21 C20 H20A 112.2 . . ?
C19 C20 H20B 112.2 . . ?
C21 C20 H20B 112.2 . . ?
H20A C20 H20B 109.8 . . ?
C19 C20A C21A 94.8(7) . . ?
C19 C20A H20C 112.8 . . ?
C21A C20A H20C 112.8 . . ?
C19 C20A H20D 112.8 . . ?
C21A C20A H20D 112.8 . . ?
H20C C20A H20D 110.2 . . ?
C22 C21 C20 93.2(4) . . ?
C22 C21 H21A 113.1 . . ?
C20 C21 H21A 113.1 . . ?
C22 C21 H21B 113.1 . . ?
C20 C21 H21B 113.1 . . ?
H21A C21 H21B 110.4 . . ?
C22 C21A C20A 100.1(5) . . ?
C22 C21A H21C 111.7 . . ?
C20A C21A H21C 111.7 . . ?
C22 C21A H21D 111.7 . . ?
C20A C21A H21D 111.7 . . ?
H21C C21A H21D 109.5 . . ?
C21A C22 O1 108.7(3) . . ?
C21A C22 C21 26.7(3) . . ?
O1 C22 C21 106.1(3) . . ?
C21A C22 H22A 85.3 . . ?
O1 C22 H22A 110.5 . . ?
C21 C22 H22A 110.5 . . ?
C21A C22 H22B 129.6 . . ?
O1 C22 H22B 110.5 . . ?
C21 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
C21A C22 H22C 109.9 . . ?
O1 C22 H22C 109.9 . . ?
C21 C22 H22C 86.9 . . ?
H22A C22 H22C 128.6 . . ?
H22B C22 H22C 25.6 . . ?
C21A C22 H22D 109.9 . . ?
O1 C22 H22D 109.9 . . ?
C21 C22 H22D 132.4 . . ?
H22A C22 H22D 26.7 . . ?
H22B C22 H22D 84.8 . . ?
H22C C22 H22D 108.3 . . ?
O2 C23 C24 99.8(7) . . ?
O2 C23 H23A 111.8 . . ?
C24 C23 H23A 111.8 . . ?
O2 C23 H23B 111.8 . . ?
C24 C23 H23B 111.8 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23A C24A 99.2(7) . . ?
O2 C23A H23C 111.9 . . ?
C24A C23A H23C 111.9 . . ?
O2 C23A H23D 111.9 . . ?
C24A C23A H23D 111.9 . . ?
H23C C23A H23D 109.6 . . ?
C25 C24 C23 97.2(6) . . ?
C25 C24 H24A 112.3 . . ?
C23 C24 H24A 112.3 . . ?
C25 C24 H24B 112.3 . . ?
C23 C24 H24B 112.3 . . ?
H24A C24 H24B 109.9 . . ?
C25 C24A C23A 100.4(6) . . ?
C25 C24A H24C 111.7 . . ?
C23A C24A H24C 111.7 . . ?
C25 C24A H24D 111.7 . . ?
C23A C24A H24D 111.7 . . ?
H24C C24A H24D 109.5 . . ?
C24A C25 C26 105.9(5) . . ?
C24A C25 C24 25.8(4) . . ?
C26 C25 C24 104.4(4) . . ?
C24A C25 H25A 130.4 . . ?
C26 C25 H25A 110.9 . . ?
C24 C25 H25A 110.9 . . ?
C24A C25 H25B 86.9 . . ?
C26 C25 H25B 110.9 . . ?
C24 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
C24A C25 H25C 110.6 . . ?
C26 C25 H25C 110.6 . . ?
C24 C25 H25C 131.9 . . ?
H25A C25 H25C 86.4 . . ?
H25B C25 H25C 25.2 . . ?
C24A C25 H25D 110.6 . . ?
C26 C25 H25D 110.6 . . ?
C24 C25 H25D 87.8 . . ?
H25A C25 H25D 24.6 . . ?
H25B C25 H25D 127.8 . . ?
H25C C25 H25D 108.7 . . ?
O2 C26 C25 107.6(2) . . ?
O2 C26 H26A 110.2 . . ?
C25 C26 H26A 110.2 . . ?
O2 C26 H26B 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.39
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_FO5594
_database_code_depnum_ccdc_archive 'CCDC 1046880'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_publcif_datablock.id            {c0b718f7-15f4-45a7-ae33-367f0b66acf4}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H64 K2 N6 O4'
_chemical_formula_sum            'C44 H64 K2 N6 O4'
_chemical_formula_weight         819.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   10.4235(2)
_cell_length_b                   12.6648(2)
_cell_length_c                   17.7569(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.744(1)
_cell_angle_gamma                90.00
_cell_volume                     2286.37(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7121
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17898
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5225
_reflns_number_gt                4786
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0446P)²+1.0622P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5225
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.43000(3) 0.55468(2) 0.570982(14) 0.02306(8) Uani 1 1 d . . .
O1 O 0.20690(10) 0.65114(9) 0.59564(6) 0.0378(2) Uani 1 1 d . . .
O2 O 0.43920(11) 0.63652(9) 0.71536(6) 0.0384(2) Uani 1 1 d . . .
N1 N 0.34924(10) 0.58219(8) 0.41195(6) 0.0196(2) Uani 1 1 d . . .
N2 N 0.42110(10) 0.66739(8) 0.40939(6) 0.0190(2) Uani 1 1 d . . .
N3 N 0.53408(10) 0.66432(8) 0.45906(6) 0.0206(2) Uani 1 1 d . . .
C1 C 0.22621(11) 0.58853(9) 0.35915(6) 0.0185(2) Uani 1 1 d . . .
C2 C 0.17859(12) 0.49470(9) 0.32024(7) 0.0207(2) Uani 1 1 d . . .
C3 C 0.06200(12) 0.49672(10) 0.26398(7) 0.0219(2) Uani 1 1 d . . .
H3 H 0.0305(15) 0.4318(12) 0.2363(9) 0.023(4) Uiso 1 1 d . . .
C4 C -0.01151(12) 0.58822(10) 0.24587(7) 0.0217(2) Uani 1 1 d . . .
C5 C 0.03066(12) 0.67751(10) 0.28976(7) 0.0217(2) Uani 1 1 d . . .
H5 H -0.0230(16) 0.7403(13) 0.2795(9) 0.030(4) Uiso 1 1 d . . .
C6 C 0.14691(12) 0.67993(9) 0.34667(7) 0.0199(2) Uani 1 1 d . . .
C7 C 0.25403(14) 0.39291(10) 0.33779(9) 0.0295(3) Uani 1 1 d . . .
H7C H 0.2852(17) 0.3819(14) 0.3933(11) 0.035(4) Uiso 1 1 d . . .
H7B H 0.1982(17) 0.3326(14) 0.3154(10) 0.039(4) Uiso 1 1 d . . .
H7A H 0.3312(19) 0.3908(14) 0.3155(10) 0.040(5) Uiso 1 1 d . . .
C8 C -0.13077(13) 0.59052(12) 0.18002(8) 0.0296(3) Uani 1 1 d . . .
H8B H -0.1602(19) 0.5222(17) 0.1632(11) 0.048(5) Uiso 1 1 d . . .
H8A H -0.206(2) 0.6251(17) 0.1932(13) 0.060(6) Uiso 1 1 d . . .
H8C H -0.114(2) 0.6293(18) 0.1343(13) 0.062(6) Uiso 1 1 d . . .
C9 C 0.17950(13) 0.77855(10) 0.39482(8) 0.0267(3) Uani 1 1 d . . .
H9C H 0.1016(17) 0.8198(14) 0.3931(10) 0.035(4) Uiso 1 1 d . . .
H9B H 0.2167(17) 0.7609(13) 0.4484(10) 0.034(4) Uiso 1 1 d . . .
H9A H 0.2410(19) 0.8263(15) 0.3764(11) 0.043(5) Uiso 1 1 d . . .
C10 C 0.60886(11) 0.75749(9) 0.45181(7) 0.0209(2) Uani 1 1 d . . .
C11 C 0.60642(11) 0.84307(9) 0.50129(7) 0.0211(2) Uani 1 1 d . . .
C12 C 0.67955(13) 0.93319(10) 0.49356(7) 0.0237(2) Uani 1 1 d . . .
H12 H 0.6774(15) 0.9925(13) 0.5267(9) 0.028(4) Uiso 1 1 d . . .
C13 C 0.75700(13) 0.93961(10) 0.43924(8) 0.0270(3) Uani 1 1 d . . .
C14 C 0.76056(14) 0.85257(12) 0.39209(9) 0.0335(3) Uani 1 1 d . . .
H14 H 0.8144(18) 0.8551(15) 0.3540(11) 0.044(5) Uiso 1 1 d . . .
C15 C 0.68742(14) 0.76175(11) 0.39730(8) 0.0314(3) Uani 1 1 d . . .
C16 C 0.52562(14) 0.83808(11) 0.56184(8) 0.0270(3) Uani 1 1 d . . .
H16C H 0.5280(17) 0.9056(14) 0.5885(10) 0.036(4) Uiso 1 1 d . . .
H16B H 0.5606(17) 0.7848(14) 0.6012(10) 0.036(4) Uiso 1 1 d . . .
H16A H 0.4348(18) 0.8198(14) 0.5400(11) 0.039(5) Uiso 1 1 d . . .
C17 C 0.83260(16) 1.03877(12) 0.43012(10) 0.0376(3) Uani 1 1 d . . .
H17B H 0.7732 1.0997 0.4244 0.056 Uiso 1 1 calc R . .
H17C H 0.8698 1.0325 0.3842 0.056 Uiso 1 1 calc R . .
H17A H 0.9038 1.0485 0.4759 0.056 Uiso 1 1 calc R . .
C18 C 0.6903(2) 0.67061(15) 0.34287(13) 0.0508(5) Uani 1 1 d . . .
H18C H 0.7402(18) 0.6214(15) 0.3759(10) 0.033(5) Uiso 1 1 d . . .
H18B H 0.605(2) 0.6397(18) 0.3192(13) 0.064(6) Uiso 1 1 d . . .
H18A H 0.749(2) 0.686(2) 0.3051(15) 0.079(7) Uiso 1 1 d . . .
C19 C 0.0786(2) 0.6261(2) 0.55398(13) 0.0593(5) Uani 1 1 d . . .
H19C H 0.085(2) 0.6019(17) 0.5019(13) 0.059(6) Uiso 1 1 d . . .
H19B H 0.042(2) 0.5692(18) 0.5806(14) 0.063(6) Uiso 1 1 d . . .
H19A H 0.018(3) 0.691(2) 0.5500(16) 0.093(9) Uiso 1 1 d . . .
C20 C 0.20769(16) 0.68531(14) 0.67225(9) 0.0383(3) Uani 1 1 d . . .
H20B H 0.1781(18) 0.6280(15) 0.7006(11) 0.041(5) Uiso 1 1 d . . .
H20A H 0.147(2) 0.7466(16) 0.6711(11) 0.049(5) Uiso 1 1 d . . .
C21 C 0.34403(17) 0.71913(13) 0.71045(9) 0.0377(3) Uani 1 1 d . . .
H21A H 0.3447(19) 0.7469(15) 0.7619(11) 0.048(5) Uiso 1 1 d . . .
H21B H 0.3712(17) 0.7755(14) 0.6791(10) 0.038(4) Uiso 1 1 d . . .
C22 C 0.4449(2) 0.56823(15) 0.77934(10) 0.0442(4) Uani 1 1 d . . .
H22C H 0.464(2) 0.6072(16) 0.8278(12) 0.051(5) Uiso 1 1 d . . .
H22B H 0.359(2) 0.5274(18) 0.7742(13) 0.066(6) Uiso 1 1 d . . .
H22A H 0.518(2) 0.5134(18) 0.7770(12) 0.060(6) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 2.7462(11) . ?
K1 O2 2.7472(10) . ?
K1 N1 2.7850(10) . ?
K1 N3 2.8296(11) . ?
K1 N1 2.8432(10) 3_666 ?
K1 N3 2.8646(10) 3_666 ?
K1 N2 3.1878(10) . ?
K1 N2 3.1940(10) 3_666 ?
K1 C7 3.3997(14) 3_666 ?
K1 K1 3.4678(5) 3_666 ?
K1 C21 3.5004(15) . ?
O1 C19 1.414(2) . ?
O1 C20 1.4257(18) . ?
O2 C22 1.419(2) . ?
O2 C21 1.431(2) . ?
N1 N2 1.3200(14) . ?
N1 C1 1.4141(14) . ?
N1 K1 2.8432(10) 3_666 ?
N2 N3 1.3069(14) . ?
N2 K1 3.1940(10) 3_666 ?
N3 C10 1.4355(15) . ?
N3 K1 2.8646(10) 3_666 ?
C1 C2 1.4087(16) . ?
C1 C6 1.4112(16) . ?
C2 C3 1.3928(16) . ?
C2 C7 1.5064(17) . ?
C3 C4 1.3873(17) . ?
C3 H3 0.977(15) . ?
C4 C5 1.3886(17) . ?
C4 C8 1.5072(17) . ?
C5 C6 1.3965(16) . ?
C5 H5 0.966(17) . ?
C6 C9 1.5093(16) . ?
C7 K1 3.3998(14) 3_666 ?
C7 H7C 0.978(18) . ?
C7 H7B 0.988(18) . ?
C7 H7A 0.972(19) . ?
C8 H8B 0.94(2) . ?
C8 H8A 0.97(2) . ?
C8 H8C 1.00(2) . ?
C9 H9C 0.960(18) . ?
C9 H9B 0.970(18) . ?
C9 H9A 0.99(2) . ?
C10 C11 1.3991(16) . ?
C10 C15 1.3999(18) . ?
C11 C12 1.3960(17) . ?
C11 C16 1.5062(18) . ?
C12 C13 1.3900(19) . ?
C12 H12 0.958(17) . ?
C13 C14 1.3898(19) . ?
C13 C17 1.5101(18) . ?
C14 C15 1.3943(19) . ?
C14 H14 0.97(2) . ?
C15 C18 1.510(2) . ?
C16 H16C 0.975(18) . ?
C16 H16B 0.982(18) . ?
C16 H16A 0.969(19) . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17A 0.9800 . ?
C18 H18C 0.932(18) . ?
C18 H18B 0.98(2) . ?
C18 H18A 1.02(3) . ?
C19 H19C 0.99(2) . ?
C19 H19B 0.98(2) . ?
C19 H19A 1.03(3) . ?
C20 C21 1.496(2) . ?
C20 H20B 0.972(19) . ?
C20 H20A 1.00(2) . ?
C21 H21A 0.98(2) . ?
C21 H21B 0.984(18) . ?
C22 H22C 0.97(2) . ?
C22 H22B 1.02(2) . ?
C22 H22A 1.04(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 O2 62.60(3) . . ?
O1 K1 N1 91.66(3) . . ?
O2 K1 N1 147.09(3) . . ?
O1 K1 N3 111.29(3) . . ?
O2 K1 N3 122.03(3) . . ?
N1 K1 N3 45.84(3) . . ?
O1 K1 N1 161.46(3) . 3_666 ?
O2 K1 N1 105.65(3) . 3_666 ?
N1 K1 N1 103.94(3) . 3_666 ?
N3 K1 N1 86.99(3) . 3_666 ?
O1 K1 N3 127.62(3) . 3_666 ?
O2 K1 N3 124.05(3) . 3_666 ?
N1 K1 N3 87.42(3) . 3_666 ?
N3 K1 N3 104.97(3) . 3_666 ?
N1 K1 N3 45.06(3) 3_666 3_666 ?
O1 K1 N2 94.98(3) . . ?
O2 K1 N2 131.23(3) . . ?
N1 K1 N2 24.35(3) . . ?
N3 K1 N2 24.16(3) . . ?
N1 K1 N2 103.36(3) 3_666 . ?
N3 K1 N2 104.18(3) 3_666 . ?
O1 K1 N2 141.49(3) . 3_666 ?
O2 K1 N2 108.32(3) . 3_666 ?
N1 K1 N2 104.58(3) . 3_666 ?
N3 K1 N2 104.86(3) . 3_666 ?
N1 K1 N2 24.38(3) 3_666 3_666 ?
N3 K1 N2 24.13(3) 3_666 3_666 ?
N2 K1 N2 114.17(2) . 3_666 ?
O1 K1 C7 127.06(3) . 3_666 ?
O2 K1 C7 69.57(4) . 3_666 ?
N1 K1 C7 120.20(4) . 3_666 ?
N3 K1 C7 75.97(3) . 3_666 ?
N1 K1 C7 52.56(3) 3_666 3_666 ?
N3 K1 C7 97.19(3) 3_666 3_666 ?
N2 K1 C7 100.03(3) . 3_666 ?
N2 K1 C7 73.95(3) 3_666 3_666 ?
O1 K1 K1 143.18(3) . 3_666 ?
O2 K1 K1 153.56(3) . 3_666 ?
N1 K1 K1 52.73(2) . 3_666 ?
N3 K1 K1 52.94(2) . 3_666 ?
N1 K1 K1 51.21(2) 3_666 3_666 ?
N3 K1 K1 52.02(2) 3_666 3_666 ?
N2 K1 K1 57.171(19) . 3_666 ?
N2 K1 K1 56.999(19) 3_666 3_666 ?
C7 K1 K1 84.58(3) 3_666 3_666 ?
O1 K1 C21 42.66(4) . . ?
O2 K1 C21 22.63(4) . . ?
N1 K1 C21 125.15(4) . . ?
N3 K1 C21 113.74(3) . . ?
N1 K1 C21 127.94(4) 3_666 . ?
N3 K1 C21 140.55(4) 3_666 . ?
N2 K1 C21 114.16(3) . . ?
N2 K1 C21 129.85(3) 3_666 . ?
C7 K1 C21 85.36(4) 3_666 . ?
K1 K1 C21 165.10(3) 3_666 . ?
C19 O1 C20 111.89(13) . . ?
C19 O1 K1 123.61(12) . . ?
C20 O1 K1 117.41(9) . . ?
C22 O2 C21 113.61(12) . . ?
C22 O2 K1 120.27(10) . . ?
C21 O2 K1 109.75(8) . . ?
N2 N1 C1 111.67(9) . . ?
N2 N1 K1 95.18(6) . . ?
C1 N1 K1 134.94(7) . . ?
N2 N1 K1 92.87(6) . 3_666 ?
C1 N1 K1 134.39(7) . 3_666 ?
K1 N1 K1 76.06(3) . 3_666 ?
N3 N2 N1 112.72(9) . . ?
N3 N2 K1 62.37(6) . . ?
N1 N2 K1 60.46(6) . . ?
N3 N2 K1 63.66(6) . 3_666 ?
N1 N2 K1 62.76(6) . 3_666 ?
K1 N2 K1 65.83(2) . 3_666 ?
N2 N3 C10 109.96(9) . . ?
N2 N3 K1 93.47(7) . . ?
C10 N3 K1 140.02(7) . . ?
N2 N3 K1 92.20(6) . 3_666 ?
C10 N3 K1 133.10(7) . 3_666 ?
K1 N3 K1 75.03(3) . 3_666 ?
C2 C1 C6 118.96(10) . . ?
C2 C1 N1 116.56(10) . . ?
C6 C1 N1 124.38(10) . . ?
C3 C2 C1 119.58(11) . . ?
C3 C2 C7 119.81(11) . . ?
C1 C2 C7 120.60(11) . . ?
C4 C3 C2 122.11(11) . . ?
C4 C3 H3 118.7(9) . . ?
C2 C3 H3 119.2(9) . . ?
C3 C4 C5 117.37(11) . . ?
C3 C4 C8 120.99(11) . . ?
C5 C4 C8 121.63(11) . . ?
C4 C5 C6 122.74(11) . . ?
C4 C5 H5 117.8(10) . . ?
C6 C5 H5 119.5(10) . . ?
C5 C6 C1 118.70(11) . . ?
C5 C6 C9 118.62(11) . . ?
C1 C6 C9 122.62(11) . . ?
C2 C7 K1 109.76(8) . 3_666 ?
C2 C7 H7C 111.9(10) . . ?
K1 C7 H7C 58.4(10) 3_666 . ?
C2 C7 H7B 110.1(10) . . ?
K1 C7 H7B 139.9(10) 3_666 . ?
H7C C7 H7B 109.3(14) . . ?
C2 C7 H7A 112.4(11) . . ?
K1 C7 H7A 53.0(11) 3_666 . ?
H7C C7 H7A 106.7(15) . . ?
H7B C7 H7A 106.3(15) . . ?
C4 C8 H8B 112.5(12) . . ?
C4 C8 H8A 113.1(13) . . ?
H8B C8 H8A 105.6(17) . . ?
C4 C8 H8C 112.3(13) . . ?
H8B C8 H8C 107.3(17) . . ?
H8A C8 H8C 105.7(18) . . ?
C6 C9 H9C 110.4(10) . . ?
C6 C9 H9B 110.9(10) . . ?
H9C C9 H9B 108.0(14) . . ?
C6 C9 H9A 113.6(11) . . ?
H9C C9 H9A 105.2(15) . . ?
H9B C9 H9A 108.5(15) . . ?
C11 C10 C15 119.92(11) . . ?
C11 C10 N3 119.67(11) . . ?
C15 C10 N3 120.38(11) . . ?
C12 C11 C10 119.05(11) . . ?
C12 C11 C16 120.53(11) . . ?
C10 C11 C16 120.42(11) . . ?
C13 C12 C11 121.97(12) . . ?
C13 C12 H12 118.5(10) . . ?
C11 C12 H12 119.5(10) . . ?
C14 C13 C12 117.93(12) . . ?
C14 C13 C17 120.74(13) . . ?
C12 C13 C17 121.31(12) . . ?
C13 C14 C15 121.78(13) . . ?
C13 C14 H14 119.4(11) . . ?
C15 C14 H14 118.8(11) . . ?
C14 C15 C10 119.31(12) . . ?
C14 C15 C18 119.98(13) . . ?
C10 C15 C18 120.69(13) . . ?
C11 C16 H16C 110.6(10) . . ?
C11 C16 H16B 111.0(10) . . ?
H16C C16 H16B 106.9(14) . . ?
C11 C16 H16A 112.1(11) . . ?
H16C C16 H16A 108.8(15) . . ?
H16B C16 H16A 107.3(15) . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
H17B C17 H17A 109.5 . . ?
H17C C17 H17A 109.5 . . ?
C15 C18 H18C 101.3(11) . . ?
C15 C18 H18B 115.9(14) . . ?
H18C C18 H18B 109.3(17) . . ?
C15 C18 H18A 111.9(14) . . ?
H18C C18 H18A 101.9(18) . . ?
H18B C18 H18A 115(2) . . ?
O1 C19 H19C 108.0(13) . . ?
O1 C19 H19B 109.5(14) . . ?
H19C C19 H19B 109.4(19) . . ?
O1 C19 H19A 110.9(16) . . ?
H19C C19 H19A 110(2) . . ?
H19B C19 H19A 109(2) . . ?
O1 C20 C21 108.94(12) . . ?
O1 C20 H20B 109.4(11) . . ?
C21 C20 H20B 110.9(11) . . ?
O1 C20 H20A 110.3(11) . . ?
C21 C20 H20A 108.8(11) . . ?
H20B C20 H20A 108.6(15) . . ?
O2 C21 C20 113.25(13) . . ?
O2 C21 K1 47.62(6) . . ?
C20 C21 K1 82.80(8) . . ?
O2 C21 H21A 110.1(11) . . ?
C20 C21 H21A 109.7(12) . . ?
K1 C21 H21A 157.7(11) . . ?
O2 C21 H21B 106.4(10) . . ?
C20 C21 H21B 108.3(10) . . ?
K1 C21 H21B 83.2(10) . . ?
H21A C21 H21B 108.9(15) . . ?
O2 C22 H22C 111.3(12) . . ?
O2 C22 H22B 110.9(13) . . ?
H22C C22 H22B 109.7(18) . . ?
O2 C22 H22A 106.0(12) . . ?
H22C C22 H22A 111.6(17) . . ?
H22B C22 H22A 107.2(18) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_FO5457
_database_code_depnum_ccdc_archive 'CCDC 1046881'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_publcif_datablock.id            {be6e3f0d-77d6-493e-aff8-1fbbcba7d30a}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H60 Mg N6 O2, 3(C4 H8 O)'
_chemical_formula_sum            'C56 H84 Mg N6 O5'
_chemical_formula_weight         945.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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                   18.5897(5)
_cell_length_b                   30.7897(6)
_cell_length_c                   13.0053(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 132.269(1)
_cell_angle_gamma                90.00
_cell_volume                     5508.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless-light-yellow
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19213
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         27.47
_reflns_number_total             6281
_reflns_number_gt                5500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.1048P)²+15.2204P] 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         6281
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2281
_refine_ls_wR_factor_gt          0.2203
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_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 0.0000 0.88862(3) 0.7500 0.0187(2) Uani 1 2 d S . .
O1 O 0.0000 0.81890(7) 0.7500 0.0241(5) Uani 1 2 d S . .
O2 O 0.0000 0.95810(7) 0.7500 0.0223(5) Uani 1 2 d S . .
N1 N 0.03618(13) 0.88899(6) 0.62128(18) 0.0200(4) Uani 1 1 d . . .
N2 N -0.05451(13) 0.88735(6) 0.50214(18) 0.0201(4) Uani 1 1 d . . .
N3 N -0.11360(13) 0.88647(6) 0.52428(18) 0.0199(4) Uani 1 1 d . . .
C1 C 0.10623(16) 0.88803(7) 0.6083(2) 0.0209(4) Uani 1 1 d . . .
C2 C 0.19020(16) 0.91374(7) 0.7030(2) 0.0218(4) Uani 1 1 d . . .
C3 C 0.26253(17) 0.91361(8) 0.6976(2) 0.0270(5) Uani 1 1 d . . .
H3A H 0.3182 0.9314 0.7606 0.032 Uiso 1 1 calc R . .
C4 C 0.25588(18) 0.88819(9) 0.6028(3) 0.0303(5) Uani 1 1 d . . .
C5 C 0.17287(18) 0.86304(8) 0.5109(2) 0.0291(5) Uani 1 1 d . . .
H5A H 0.1671 0.8456 0.4454 0.035 Uiso 1 1 calc R . .
C6 C 0.09770(17) 0.86218(8) 0.5104(2) 0.0245(5) Uani 1 1 d . . .
C7 C 0.20276(17) 0.94196(8) 0.8088(2) 0.0263(5) Uani 1 1 d . . .
H7A H 0.2648 0.9575 0.8641 0.039 Uiso 1 1 calc R . .
H7B H 0.2022 0.9238 0.8701 0.039 Uiso 1 1 calc R . .
H7C H 0.1494 0.9630 0.7611 0.039 Uiso 1 1 calc R . .
C8 C 0.3366(2) 0.88760(12) 0.6019(3) 0.0451(7) Uani 1 1 d . . .
H8A H 0.3181 0.8689 0.5263 0.068 Uiso 1 1 calc R . .
H8B H 0.3961 0.8764 0.6909 0.068 Uiso 1 1 calc R . .
H8C H 0.3481 0.9172 0.5878 0.068 Uiso 1 1 calc R . .
C9 C 0.0117(2) 0.83328(9) 0.4047(3) 0.0333(6) Uani 1 1 d . . .
H9A H 0.0309 0.8109 0.3734 0.050 Uiso 1 1 calc R . .
H9B H -0.0412 0.8508 0.3250 0.050 Uiso 1 1 calc R . .
H9C H -0.0104 0.8194 0.4470 0.050 Uiso 1 1 calc R . .
C10 C -0.21386(15) 0.88641(7) 0.4014(2) 0.0208(4) Uani 1 1 d . . .
C11 C -0.25281(16) 0.90980(7) 0.2795(2) 0.0232(5) Uani 1 1 d . . .
C12 C -0.35314(17) 0.90779(8) 0.1658(2) 0.0270(5) Uani 1 1 d . . .
H12A H -0.3795 0.9234 0.0840 0.032 Uiso 1 1 calc R . .
C13 C -0.41575(17) 0.88400(8) 0.1673(2) 0.0288(5) Uani 1 1 d . . .
C14 C -0.37624(16) 0.86179(8) 0.2882(2) 0.0262(5) Uani 1 1 d . . .
H14A H -0.4182 0.8456 0.2915 0.031 Uiso 1 1 calc R . .
C15 C -0.27670(16) 0.86245(7) 0.4052(2) 0.0224(4) Uani 1 1 d . . .
C16 C -0.19315(18) 0.93665(9) 0.2634(3) 0.0309(5) Uani 1 1 d . . .
H16A H -0.2356 0.9571 0.1864 0.046 Uiso 1 1 calc R . .
H16B H -0.1614 0.9175 0.2440 0.046 Uiso 1 1 calc R . .
H16C H -0.1436 0.9528 0.3495 0.046 Uiso 1 1 calc R . .
C17 C -0.52400(19) 0.88284(11) 0.0410(3) 0.0429(7) Uani 1 1 d . . .
H17A H -0.5347 0.8858 -0.0435 0.064 Uiso 1 1 calc R . .
H17B H -0.5561 0.9068 0.0461 0.064 Uiso 1 1 calc R . .
H17C H -0.5511 0.8552 0.0387 0.064 Uiso 1 1 calc R . .
C18 C -0.23886(17) 0.83563(8) 0.5300(2) 0.0265(5) Uani 1 1 d . . .
H18A H -0.2937 0.8245 0.5175 0.040 Uiso 1 1 calc R . .
H18B H -0.1976 0.8537 0.6136 0.040 Uiso 1 1 calc R . .
H18C H -0.2008 0.8112 0.5398 0.040 Uiso 1 1 calc R . .
C19 C 0.0014(2) 0.79181(8) 0.6607(3) 0.0359(6) Uani 1 1 d . . .
H19A H 0.0499 0.8025 0.6570 0.043 Uiso 1 1 calc R A 1
H19B H -0.0633 0.7911 0.5652 0.043 Uiso 1 1 calc R A 1
C20 C 0.0296(5) 0.74663(18) 0.7282(7) 0.0345(13) Uani 0.50 1 d P . 1
H20A H 0.1003 0.7442 0.8092 0.041 Uiso 0.50 1 calc PR . 1
H20B H 0.0087 0.7232 0.6609 0.041 Uiso 0.50 1 calc PR . 1
C20A C -0.0266(7) 0.74563(19) 0.6736(7) 0.0452(17) Uani 0.50 1 d P . 2
H20C H -0.0977 0.7425 0.6145 0.054 Uiso 0.50 1 calc PR . 2
H20D H -0.0026 0.7225 0.6503 0.054 Uiso 0.50 1 calc PR . 2
C21 C 0.04978(18) 0.98539(7) 0.8724(2) 0.0266(5) Uani 1 1 d . . .
H21A H 0.1178 0.9757 0.9470 0.032 Uiso 1 1 calc R . .
H21B H 0.0164 0.9842 0.9077 0.032 Uiso 1 1 calc R . .
C22 C 0.0469(2) 1.03100(8) 0.8264(3) 0.0386(7) Uani 1 1 d . . .
H22A H 0.1041 1.0368 0.8373 0.046 Uiso 1 1 calc R . .
H22B H 0.0445 1.0529 0.8797 0.046 Uiso 1 1 calc R . .
O1T O -0.5847(4) 0.99972(15) 0.0813(5) 0.0510(11) Uani 0.50 1 d P . .
C1T C -0.4846(3) 1.00209(15) 0.1762(4) 0.0704(12) Uani 1 1 d . . .
H1TC H -0.4701 1.0331 0.1776 0.084 Uiso 1 1 calc R . .
H1TD H -0.4652 0.9866 0.1315 0.084 Uiso 1 1 calc R . .
C2T C -0.4136(5) 0.98852(14) 0.3218(5) 0.0909(17) Uani 1 1 d . . .
H2TC H -0.4136 0.9564 0.3207 0.109 Uiso 1 1 calc R . .
H2TD H -0.3494 0.9977 0.3572 0.109 Uiso 1 1 calc R . .
O1AA O -0.1569(7) 0.7379(3) 0.3652(10) 0.149(4) Uiso 0.681(13) 1 d P . .
C1TA C -0.2656(8) 0.7822(4) 0.1740(12) 0.183(4) Uani 1 1 d . . .
H1TA H -0.3327 0.7780 0.0838 0.220 Uiso 1 1 calc R . .
H1TB H -0.2623 0.8117 0.2074 0.220 Uiso 1 1 calc R . .
C2TA C -0.2493(6) 0.7524(2) 0.2672(10) 0.125(2) Uani 1 1 d . . .
H2TA H -0.2687 0.7658 0.3147 0.150 Uiso 1 1 calc R . .
H2TB H -0.2923 0.7271 0.2142 0.150 Uiso 1 1 calc R . .
C3TA C -0.1355(7) 0.7244(3) 0.3034(10) 0.151(3) Uiso 1 1 d . . .
H3TA H -0.1534 0.6933 0.2824 0.182 Uiso 1 1 calc R . .
H3TB H -0.0641 0.7265 0.3637 0.182 Uiso 1 1 calc R . .
C4TA C -0.1767(6) 0.7447(3) 0.1891(8) 0.116(2) Uiso 1 1 d . . .
H4TA H -0.1316 0.7404 0.1740 0.140 Uiso 1 1 calc R . .
H4TB H -0.2343 0.7266 0.1176 0.140 Uiso 1 1 calc R . .
O1TA O -0.2051(12) 0.7810(6) 0.1512(17) 0.125(7) Uiso 0.319(13) 1 d P . .


_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 O2 2.139(2) . ?
Mg1 O1 2.147(2) . ?
Mg1 N3 2.1777(18) . ?
Mg1 N3 2.1777(18) 2_556 ?
Mg1 N1 2.1839(19) 2_556 ?
Mg1 N1 2.1839(19) . ?
Mg1 N2 2.6505(18) 2_556 ?
Mg1 N2 2.6505(18) . ?
O1 C19 1.445(3) . ?
O1 C19 1.445(3) 2_556 ?
O2 C21 1.454(2) 2_556 ?
O2 C21 1.454(2) . ?
N1 N2 1.316(2) . ?
N1 C1 1.421(3) . ?
N2 N3 1.310(3) . ?
N3 C10 1.421(3) . ?
C1 C2 1.412(3) . ?
C1 C6 1.418(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.507(3) . ?
C3 C4 1.395(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(4) . ?
C4 C8 1.509(4) . ?
C5 C6 1.393(3) . ?
C5 H5A 0.9500 . ?
C6 C9 1.510(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.410(3) . ?
C10 C11 1.419(3) . ?
C11 C12 1.400(3) . ?
C11 C16 1.506(3) . ?
C12 C13 1.386(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(3) . ?
C13 C17 1.518(3) . ?
C14 C15 1.397(3) . ?
C14 H14A 0.9500 . ?
C15 C18 1.508(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.537(6) . ?
C19 C20A 1.562(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C20 1.539(14) 2_556 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20A C20A 1.511(13) 2_556 ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21 C22 1.513(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C22 1.526(6) 2_556 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O1T C2T 1.326(6) 2_455 ?
O1T C1T 1.379(6) . ?
C1T C2T 1.463(6) . ?
C1T C2T 1.954(8) 2_455 ?
C1T H1TC 0.9900 . ?
C1T H1TD 0.9900 . ?
C2T O1T 1.326(6) 2_455 ?
C2T C1T 1.954(8) 2_455 ?
C2T H2TC 0.9900 . ?
C2T H2TD 0.9900 . ?
O1AA C3TA 1.186(11) . ?
O1AA C2TA 1.353(11) . ?
C1TA O1TA 1.343(16) . ?
C1TA C2TA 1.382(10) . ?
C1TA C4TA 1.916(14) . ?
C1TA H1TA 0.9900 . ?
C1TA H1TB 0.9900 . ?
C2TA C3TA 2.026(13) . ?
C2TA H2TA 0.9900 . ?
C2TA H2TB 0.9900 . ?
C3TA C4TA 1.287(10) . ?
C3TA H3TA 0.9900 . ?
C3TA H3TB 0.9900 . ?
C4TA O1TA 1.192(17) . ?
C4TA H4TA 0.9900 . ?
C4TA H4TB 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
O2 Mg1 O1 180.000(1) . . ?
O2 Mg1 N3 91.74(5) . . ?
O1 Mg1 N3 88.26(5) . . ?
O2 Mg1 N3 91.74(5) . 2_556 ?
O1 Mg1 N3 88.26(5) . 2_556 ?
N3 Mg1 N3 176.51(10) . 2_556 ?
O2 Mg1 N1 89.71(5) . 2_556 ?
O1 Mg1 N1 90.29(5) . 2_556 ?
N3 Mg1 N1 120.94(7) . 2_556 ?
N3 Mg1 N1 59.08(7) 2_556 2_556 ?
O2 Mg1 N1 89.70(5) . . ?
O1 Mg1 N1 90.30(5) . . ?
N3 Mg1 N1 59.08(7) . . ?
N3 Mg1 N1 120.94(7) 2_556 . ?
N1 Mg1 N1 179.41(11) 2_556 . ?
O2 Mg1 N2 90.85(4) . 2_556 ?
O1 Mg1 N2 89.15(4) . 2_556 ?
N3 Mg1 N2 150.44(6) . 2_556 ?
N3 Mg1 N2 29.45(6) 2_556 2_556 ?
N1 Mg1 N2 29.63(6) 2_556 2_556 ?
N1 Mg1 N2 150.39(6) . 2_556 ?
O2 Mg1 N2 90.85(4) . . ?
O1 Mg1 N2 89.15(4) . . ?
N3 Mg1 N2 29.46(6) . . ?
N3 Mg1 N2 150.44(6) 2_556 . ?
N1 Mg1 N2 150.39(6) 2_556 . ?
N1 Mg1 N2 29.63(6) . . ?
N2 Mg1 N2 178.31(8) 2_556 . ?
C19 O1 C19 109.4(2) . 2_556 ?
C19 O1 Mg1 125.28(12) . . ?
C19 O1 Mg1 125.28(12) 2_556 . ?
C21 O2 C21 109.4(2) 2_556 . ?
C21 O2 Mg1 125.29(12) 2_556 . ?
C21 O2 Mg1 125.29(12) . . ?
N2 N1 C1 114.21(17) . . ?
N2 N1 Mg1 95.23(13) . . ?
C1 N1 Mg1 150.43(14) . . ?
N3 N2 N1 109.98(17) . . ?
N3 N2 Mg1 54.84(10) . . ?
N1 N2 Mg1 55.14(10) . . ?
N2 N3 C10 114.35(18) . . ?
N2 N3 Mg1 95.70(12) . . ?
C10 N3 Mg1 149.86(15) . . ?
C2 C1 C6 119.2(2) . . ?
C2 C1 N1 116.65(19) . . ?
C6 C1 N1 124.1(2) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 C7 119.1(2) . . ?
C1 C2 C7 121.4(2) . . ?
C2 C3 C4 122.1(2) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 H3A 118.9 . . ?
C5 C4 C3 117.4(2) . . ?
C5 C4 C8 121.5(2) . . ?
C3 C4 C8 121.1(2) . . ?
C4 C5 C6 123.1(2) . . ?
C4 C5 H5A 118.5 . . ?
C6 C5 H5A 118.5 . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C9 117.4(2) . . ?
C1 C6 C9 124.0(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 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 . . ?
C15 C10 C11 119.5(2) . . ?
C15 C10 N3 116.87(19) . . ?
C11 C10 N3 123.6(2) . . ?
C12 C11 C10 118.3(2) . . ?
C12 C11 C16 117.4(2) . . ?
C10 C11 C16 124.3(2) . . ?
C13 C12 C11 122.9(2) . . ?
C13 C12 H12A 118.5 . . ?
C11 C12 H12A 118.5 . . ?
C12 C13 C14 117.8(2) . . ?
C12 C13 C17 120.8(2) . . ?
C14 C13 C17 121.4(2) . . ?
C13 C14 C15 122.1(2) . . ?
C13 C14 H14A 119.0 . . ?
C15 C14 H14A 119.0 . . ?
C14 C15 C10 119.4(2) . . ?
C14 C15 C18 118.8(2) . . ?
C10 C15 C18 121.75(19) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 C20 104.3(3) . . ?
O1 C19 C20A 104.6(3) . . ?
C20 C19 C20A 28.9(3) . . ?
O1 C19 H19A 110.9 . . ?
C20 C19 H19A 110.9 . . ?
C20A C19 H19A 133.4 . . ?
O1 C19 H19B 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C20A C19 H19B 84.5 . . ?
H19A C19 H19B 108.9 . . ?
C19 C20 C20 99.1(4) . 2_556 ?
C19 C20 H20A 112.0 . . ?
C20 C20 H20A 112.0 2_556 . ?
C19 C20 H20B 112.0 . . ?
C20 C20 H20B 112.0 2_556 . ?
H20A C20 H20B 109.6 . . ?
C20A C20A C19 99.8(4) 2_556 . ?
C20A C20A H20C 111.8 2_556 . ?
C19 C20A H20C 111.8 . . ?
C20A C20A H20D 111.8 2_556 . ?
C19 C20A H20D 111.8 . . ?
H20C C20A H20D 109.5 . . ?
O2 C21 C22 106.03(19) . . ?
O2 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
O2 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 C22 102.74(17) . 2_556 ?
C21 C22 H22A 111.2 . . ?
C22 C22 H22A 111.2 2_556 . ?
C21 C22 H22B 111.2 . . ?
C22 C22 H22B 111.2 2_556 . ?
H22A C22 H22B 109.1 . . ?
C2T O1T C1T 92.5(4) 2_455 . ?
O1T C1T C2T 130.0(5) . . ?
O1T C1T C2T 42.7(3) . 2_455 ?
C2T C1T C2T 87.7(4) . 2_455 ?
O1T C1T H1TC 104.8 . . ?
C2T C1T H1TC 104.8 . . ?
C2T C1T H1TC 117.5 2_455 . ?
O1T C1T H1TD 104.8 . . ?
C2T C1T H1TD 104.8 . . ?
C2T C1T H1TD 130.1 2_455 . ?
H1TC C1T H1TD 105.8 . . ?
O1T C2T C1T 125.3(5) 2_455 . ?
O1T C2T C1T 44.9(3) 2_455 2_455 ?
C1T C2T C1T 85.2(4) . 2_455 ?
O1T C2T H2TC 106.0 2_455 . ?
C1T C2T H2TC 106.0 . . ?
C1T C2T H2TC 103.0 2_455 . ?
O1T C2T H2TD 106.0 2_455 . ?
C1T C2T H2TD 106.0 . . ?
C1T C2T H2TD 144.0 2_455 . ?
H2TC C2T H2TD 106.3 . . ?
C3TA O1AA C2TA 105.7(9) . . ?
O1TA C1TA C2TA 116.9(11) . . ?
O1TA C1TA C4TA 38.0(8) . . ?
C2TA C1TA C4TA 81.0(7) . . ?
O1TA C1TA H1TA 108.1 . . ?
C2TA C1TA H1TA 108.1 . . ?
C4TA C1TA H1TA 110.8 . . ?
O1TA C1TA H1TB 108.1 . . ?
C2TA C1TA H1TB 108.1 . . ?
C4TA C1TA H1TB 135.6 . . ?
H1TA C1TA H1TB 107.3 . . ?
O1AA C2TA C1TA 115.9(8) . . ?
O1AA C2TA C3TA 34.3(5) . . ?
C1TA C2TA C3TA 93.8(7) . . ?
O1AA C2TA H2TA 108.3 . . ?
C1TA C2TA H2TA 108.3 . . ?
C3TA C2TA H2TA 142.5 . . ?
O1AA C2TA H2TB 108.3 . . ?
C1TA C2TA H2TB 108.3 . . ?
C3TA C2TA H2TB 93.1 . . ?
H2TA C2TA H2TB 107.4 . . ?
O1AA C3TA C4TA 113.7(10) . . ?
O1AA C3TA C2TA 40.0(6) . . ?
C4TA C3TA C2TA 78.9(7) . . ?
O1AA C3TA H3TA 108.8 . . ?
C4TA C3TA H3TA 108.8 . . ?
C2TA C3TA H3TA 104.1 . . ?
O1AA C3TA H3TB 108.8 . . ?
C4TA C3TA H3TB 108.8 . . ?
C2TA C3TA H3TB 142.2 . . ?
H3TA C3TA H3TB 107.7 . . ?
O1TA C4TA C3TA 133.4(12) . . ?
O1TA C4TA C1TA 44.0(9) . . ?
C3TA C4TA C1TA 102.3(7) . . ?
O1TA C4TA H4TA 103.9 . . ?
C3TA C4TA H4TA 103.9 . . ?
C1TA C4TA H4TA 147.8 . . ?
O1TA C4TA H4TB 103.9 . . ?
C3TA C4TA H4TB 103.9 . . ?
C1TA C4TA H4TB 85.9 . . ?
H4TA C4TA H4TB 105.4 . . ?
C4TA O1TA C1TA 98.0(14) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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_FO5562
_database_code_depnum_ccdc_archive 'CCDC 1046882'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_publcif_datablock.id            {1c6eb9a3-f4d0-4878-bea5-36e837f205a9}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H47 Mg N5'
_chemical_formula_sum            'C28 H47 Mg N5'
_chemical_formula_weight         478.02

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'


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

_cell_length_a                   12.7596(2)
_cell_length_b                   16.7340(3)
_cell_length_c                   14.8552(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.355(1)
_cell_angle_gamma                90.00
_cell_volume                     2954.09(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23104
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6782
_reflns_number_gt                4997
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0275P)²+2.6901P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6782
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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 0.71148(6) 0.35767(4) 0.64288(5) 0.02036(16) Uani 1 1 d . . .
N1 N 0.81953(13) 0.26399(10) 0.60489(11) 0.0206(4) Uani 1 1 d . . .
N2 N 0.73086(14) 0.22236(10) 0.55466(11) 0.0205(4) Uani 1 1 d . . .
N3 N 0.63999(13) 0.25461(9) 0.56137(11) 0.0203(3) Uani 1 1 d . . .
N4 N 0.80975(14) 0.33979(10) 0.79777(12) 0.0237(4) Uani 1 1 d . . .
N5 N 0.57264(15) 0.37876(10) 0.70777(12) 0.0239(4) Uani 1 1 d . . .
C1 C 0.71654(19) 0.47066(12) 0.57609(15) 0.0247(4) Uani 1 1 d . . .
H1B H 0.7343(18) 0.4579(13) 0.5158(17) 0.030(6) Uiso 1 1 d . . .
H1A H 0.639(2) 0.4921(14) 0.5500(17) 0.034(6) Uiso 1 1 d . . .
C2 C 0.79444(19) 0.53790(12) 0.63227(15) 0.0259(5) Uani 1 1 d . . .
H2B H 0.875(2) 0.5199(14) 0.6595(16) 0.034(6) Uiso 1 1 d . . .
H2A H 0.7753(18) 0.5530(13) 0.6916(16) 0.026(6) Uiso 1 1 d . . .
C3 C 0.7905(2) 0.61460(13) 0.57639(16) 0.0304(5) Uani 1 1 d . . .
H3B H 0.799(2) 0.5983(14) 0.5118(18) 0.037(7) Uiso 1 1 d . . .
H3A H 0.707(2) 0.6385(15) 0.5550(18) 0.042(7) Uiso 1 1 d . . .
C4 C 0.8777(2) 0.67668(15) 0.63168(19) 0.0375(6) Uani 1 1 d . . .
H4B H 0.959(2) 0.6530(17) 0.648(2) 0.057(8) Uiso 1 1 d . . .
H4A H 0.8718(19) 0.6914(14) 0.6981(18) 0.035(7) Uiso 1 1 d . . .
H4C H 0.872(2) 0.7312(19) 0.592(2) 0.071(9) Uiso 1 1 d . . .
C5 C 0.92218(16) 0.23247(12) 0.60292(13) 0.0215(4) Uani 1 1 d . . .
C6 C 0.95020(17) 0.15031(12) 0.61498(14) 0.0235(4) Uani 1 1 d . . .
C7 C 1.05237(18) 0.12578(14) 0.61102(15) 0.0273(5) Uani 1 1 d . . .
H7 H 1.0722(19) 0.0691(14) 0.6186(16) 0.030(6) Uiso 1 1 d . . .
C8 C 1.13034(18) 0.17859(14) 0.59967(15) 0.0287(5) Uani 1 1 d . . .
C9 C 1.10300(18) 0.25907(14) 0.59184(15) 0.0270(5) Uani 1 1 d . . .
H9 H 1.152(2) 0.2963(14) 0.5799(17) 0.034(6) Uiso 1 1 d . . .
C10 C 1.00053(17) 0.28696(12) 0.59221(14) 0.0240(4) Uani 1 1 d . . .
C11 C 0.8766(2) 0.08892(14) 0.63636(18) 0.0293(5) Uani 1 1 d . . .
H11C H 0.813(2) 0.0697(15) 0.5767(18) 0.040(7) Uiso 1 1 d . . .
H11B H 0.843(2) 0.1087(14) 0.6823(18) 0.036(7) Uiso 1 1 d . . .
H11A H 0.921(2) 0.0440(16) 0.6703(18) 0.042(7) Uiso 1 1 d . . .
C12 C 1.2410(2) 0.14976(19) 0.5970(2) 0.0408(6) Uani 1 1 d . . .
H12C H 1.270(3) 0.185(2) 0.561(2) 0.076(11) Uiso 1 1 d . . .
H12B H 1.231(3) 0.101(2) 0.559(3) 0.093(12) Uiso 1 1 d . . .
H12A H 1.292(4) 0.137(3) 0.655(3) 0.121(16) Uiso 1 1 d . . .
C13 C 0.9731(2) 0.37467(14) 0.57721(19) 0.0313(5) Uani 1 1 d . . .
H13C H 1.032(2) 0.4051(16) 0.5687(18) 0.045(7) Uiso 1 1 d . . .
H13B H 0.957(2) 0.3990(17) 0.631(2) 0.060(9) Uiso 1 1 d . . .
H13A H 0.902(2) 0.3855(16) 0.520(2) 0.057(8) Uiso 1 1 d . . .
C14 C 0.53914(16) 0.21581(11) 0.50101(14) 0.0196(4) Uani 1 1 d . . .
C15 C 0.46952(17) 0.25559(11) 0.41794(14) 0.0213(4) Uani 1 1 d . . .
C16 C 0.37019(17) 0.21924(12) 0.35956(15) 0.0251(4) Uani 1 1 d . . .
H16 H 0.3212(17) 0.2474(12) 0.3003(15) 0.021(5) Uiso 1 1 d . . .
C17 C 0.33892(17) 0.14418(13) 0.38082(15) 0.0260(4) Uani 1 1 d . . .
C18 C 0.40788(18) 0.10668(12) 0.46421(15) 0.0248(4) Uani 1 1 d . . .
H18 H 0.3853(18) 0.0564(14) 0.4816(16) 0.029(6) Uiso 1 1 d . . .
C19 C 0.50702(16) 0.14150(12) 0.52628(14) 0.0214(4) Uani 1 1 d . . .
C20 C 0.5024(2) 0.33632(14) 0.39143(18) 0.0305(5) Uani 1 1 d . . .
H20C H 0.502(2) 0.3766(16) 0.439(2) 0.050(8) Uiso 1 1 d . . .
H20B H 0.450(2) 0.3548(17) 0.329(2) 0.060(9) Uiso 1 1 d . . .
H20A H 0.577(2) 0.3355(15) 0.3865(19) 0.046(8) Uiso 1 1 d . . .
C21 C 0.2312(2) 0.10572(17) 0.3150(2) 0.0406(6) Uani 1 1 d . . .
H21B H 0.184(3) 0.1410(19) 0.273(2) 0.063(9) Uiso 1 1 d . . .
H21A H 0.187(3) 0.086(2) 0.352(3) 0.085(12) Uiso 1 1 d . . .
H21C H 0.240(3) 0.061(2) 0.283(3) 0.095(13) Uiso 1 1 d . . .
C22 C 0.5747(2) 0.10117(14) 0.61965(17) 0.0298(5) Uani 1 1 d . . .
H22C H 0.644(2) 0.0812(17) 0.619(2) 0.054(9) Uiso 1 1 d . . .
H22B H 0.536(2) 0.0543(19) 0.632(2) 0.063(9) Uiso 1 1 d . . .
H22A H 0.594(2) 0.1348(18) 0.672(2) 0.058(9) Uiso 1 1 d . . .
C23 C 0.9246(2) 0.37190(16) 0.82356(17) 0.0343(5) Uani 1 1 d . . .
H23C H 0.9200(19) 0.4286(14) 0.8018(16) 0.030(6) Uiso 1 1 d . . .
H23B H 0.966(2) 0.3403(15) 0.7875(18) 0.040(7) Uiso 1 1 d . . .
H23A H 0.966(2) 0.3681(14) 0.8938(18) 0.035(6) Uiso 1 1 d . . .
C24 C 0.8186(2) 0.25437(14) 0.82447(17) 0.0329(5) Uani 1 1 d . . .
H24C H 0.863(2) 0.2292(15) 0.7919(18) 0.037(7) Uiso 1 1 d . . .
H24B H 0.855(2) 0.2478(14) 0.8946(19) 0.039(7) Uiso 1 1 d . . .
H24A H 0.742(2) 0.2302(15) 0.8027(18) 0.042(7) Uiso 1 1 d . . .
C25 C 0.7497(2) 0.38436(14) 0.85017(15) 0.0291(5) Uani 1 1 d . . .
H25B H 0.7579(18) 0.4405(14) 0.8377(15) 0.025(6) Uiso 1 1 d . . .
H25A H 0.7814(19) 0.3723(13) 0.9193(17) 0.030(6) Uiso 1 1 d . . .
C26 C 0.62567(19) 0.36247(14) 0.81263(15) 0.0273(5) Uani 1 1 d . . .
H26C H 0.585(2) 0.3930(14) 0.8493(17) 0.038(7) Uiso 1 1 d . . .
H26A H 0.6165(19) 0.3043(15) 0.8222(16) 0.032(6) Uiso 1 1 d . . .
C27 C 0.4724(2) 0.32787(16) 0.66500(18) 0.0327(5) Uani 1 1 d . . .
H27C H 0.439(2) 0.3385(15) 0.5957(19) 0.042(7) Uiso 1 1 d . . .
H27B H 0.494(2) 0.2701(15) 0.6768(17) 0.036(7) Uiso 1 1 d . . .
H27A H 0.412(2) 0.3410(16) 0.6962(19) 0.048(7) Uiso 1 1 d . . .
C28 C 0.5364(2) 0.46262(14) 0.69285(18) 0.0335(5) Uani 1 1 d . . .
H28C H 0.499(2) 0.4716(14) 0.6241(18) 0.035(7) Uiso 1 1 d . . .
H28B H 0.599(2) 0.4977(15) 0.7181(18) 0.040(7) Uiso 1 1 d . . .
H28A H 0.478(2) 0.4729(15) 0.7223(19) 0.046(7) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N3 2.1138(17) . ?
Mg1 C1 2.147(2) . ?
Mg1 N4 2.2034(17) . ?
Mg1 N1 2.2898(18) . ?
Mg1 N5 2.3315(19) . ?
Mg1 N2 2.6723(18) . ?
N1 N2 1.307(2) . ?
N1 C5 1.422(3) . ?
N2 N3 1.315(2) . ?
N3 C14 1.429(2) . ?
N4 C23 1.475(3) . ?
N4 C24 1.477(3) . ?
N4 C25 1.478(3) . ?
N5 C28 1.469(3) . ?
N5 C27 1.474(3) . ?
N5 C26 1.480(3) . ?
C1 C2 1.532(3) . ?
C1 H1B 1.02(2) . ?
C1 H1A 0.99(2) . ?
C2 C3 1.519(3) . ?
C2 H2B 1.00(2) . ?
C2 H2A 1.03(2) . ?
C3 C4 1.526(3) . ?
C3 H3B 1.04(2) . ?
C3 H3A 1.07(3) . ?
C4 H4B 1.05(3) . ?
C4 H4A 1.05(2) . ?
C4 H4C 1.07(3) . ?
C5 C10 1.404(3) . ?
C5 C6 1.415(3) . ?
C6 C7 1.388(3) . ?
C6 C11 1.502(3) . ?
C7 C8 1.386(3) . ?
C7 H7 0.98(2) . ?
C8 C9 1.385(3) . ?
C8 C12 1.506(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.95(2) . ?
C10 C13 1.506(3) . ?
C11 H11C 1.01(3) . ?
C11 H11B 0.98(3) . ?
C11 H11A 0.96(3) . ?
C12 H12C 0.95(4) . ?
C12 H12B 0.98(4) . ?
C12 H12A 0.90(5) . ?
C13 H13C 0.95(3) . ?
C13 H13B 0.97(3) . ?
C13 H13A 1.01(3) . ?
C14 C15 1.399(3) . ?
C14 C19 1.403(3) . ?
C15 C16 1.389(3) . ?
C15 C20 1.509(3) . ?
C16 C17 1.389(3) . ?
C16 H16 0.99(2) . ?
C17 C18 1.382(3) . ?
C17 C21 1.511(3) . ?
C18 C19 1.393(3) . ?
C18 H18 0.95(2) . ?
C19 C22 1.501(3) . ?
C20 H20C 0.98(3) . ?
C20 H20B 0.98(3) . ?
C20 H20A 0.99(3) . ?
C21 H21B 0.91(3) . ?
C21 H21A 0.98(4) . ?
C21 H21C 0.92(4) . ?
C22 H22C 0.94(3) . ?
C22 H22B 0.98(3) . ?
C22 H22A 0.92(3) . ?
C23 H23C 1.00(2) . ?
C23 H23B 1.03(3) . ?
C23 H23A 0.99(2) . ?
C24 H24C 0.96(3) . ?
C24 H24B 0.98(3) . ?
C24 H24A 1.00(3) . ?
C25 C26 1.518(3) . ?
C25 H25B 0.97(2) . ?
C25 H25A 0.98(2) . ?
C26 H26C 1.02(3) . ?
C26 H26A 1.00(2) . ?
C27 H27C 0.98(3) . ?
C27 H27B 1.00(2) . ?
C27 H27A 1.05(3) . ?
C28 H28C 0.97(2) . ?
C28 H28B 0.95(3) . ?
C28 H28A 1.00(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Mg1 C1 122.21(8) . . ?
N3 Mg1 N4 116.76(7) . . ?
C1 Mg1 N4 120.05(8) . . ?
N3 Mg1 N1 58.21(6) . . ?
C1 Mg1 N1 111.53(8) . . ?
N4 Mg1 N1 89.98(6) . . ?
N3 Mg1 N5 97.24(7) . . ?
C1 Mg1 N5 102.29(8) . . ?
N4 Mg1 N5 79.51(6) . . ?
N1 Mg1 N5 145.27(7) . . ?
N3 Mg1 N2 29.01(5) . . ?
C1 Mg1 N2 119.73(7) . . ?
N4 Mg1 N2 106.14(6) . . ?
N1 Mg1 N2 29.25(5) . . ?
N5 Mg1 N2 123.43(6) . . ?
N2 N1 C5 113.76(16) . . ?
N2 N1 Mg1 91.83(11) . . ?
C5 N1 Mg1 154.24(13) . . ?
N1 N2 N3 110.00(15) . . ?
N1 N2 Mg1 58.92(10) . . ?
N3 N2 Mg1 51.22(9) . . ?
N2 N3 C14 112.55(15) . . ?
N2 N3 Mg1 99.77(11) . . ?
C14 N3 Mg1 146.35(13) . . ?
C23 N4 C24 108.16(19) . . ?
C23 N4 C25 109.66(18) . . ?
C24 N4 C25 110.52(18) . . ?
C23 N4 Mg1 110.83(13) . . ?
C24 N4 Mg1 111.75(13) . . ?
C25 N4 Mg1 105.92(12) . . ?
C28 N5 C27 108.10(19) . . ?
C28 N5 C26 109.44(17) . . ?
C27 N5 C26 109.84(18) . . ?
C28 N5 Mg1 109.11(14) . . ?
C27 N5 Mg1 113.89(13) . . ?
C26 N5 Mg1 106.39(13) . . ?
C2 C1 Mg1 121.19(14) . . ?
C2 C1 H1B 108.9(13) . . ?
Mg1 C1 H1B 105.9(13) . . ?
C2 C1 H1A 107.8(14) . . ?
Mg1 C1 H1A 107.7(14) . . ?
H1B C1 H1A 104.1(18) . . ?
C3 C2 C1 115.91(18) . . ?
C3 C2 H2B 107.5(14) . . ?
C1 C2 H2B 111.4(14) . . ?
C3 C2 H2A 106.9(12) . . ?
C1 C2 H2A 109.7(12) . . ?
H2B C2 H2A 104.8(18) . . ?
C2 C3 C4 114.11(19) . . ?
C2 C3 H3B 106.7(13) . . ?
C4 C3 H3B 112.2(13) . . ?
C2 C3 H3A 108.2(14) . . ?
C4 C3 H3A 110.9(13) . . ?
H3B C3 H3A 104.2(18) . . ?
C3 C4 H4B 109.2(15) . . ?
C3 C4 H4A 112.3(13) . . ?
H4B C4 H4A 106(2) . . ?
C3 C4 H4C 113.3(16) . . ?
H4B C4 H4C 108(2) . . ?
H4A C4 H4C 107(2) . . ?
C10 C5 C6 119.18(18) . . ?
C10 C5 N1 117.42(18) . . ?
C6 C5 N1 123.35(18) . . ?
C7 C6 C5 118.7(2) . . ?
C7 C6 C11 118.4(2) . . ?
C5 C6 C11 122.84(19) . . ?
C8 C7 C6 122.9(2) . . ?
C8 C7 H7 117.7(14) . . ?
C6 C7 H7 119.3(14) . . ?
C9 C8 C7 117.4(2) . . ?
C9 C8 C12 121.3(2) . . ?
C7 C8 C12 121.3(2) . . ?
C8 C9 C10 122.3(2) . . ?
C8 C9 H9 119.5(15) . . ?
C10 C9 H9 117.9(14) . . ?
C9 C10 C5 119.46(19) . . ?
C9 C10 C13 119.6(2) . . ?
C5 C10 C13 120.85(19) . . ?
C6 C11 H11C 113.4(14) . . ?
C6 C11 H11B 112.2(14) . . ?
H11C C11 H11B 108(2) . . ?
C6 C11 H11A 110.7(15) . . ?
H11C C11 H11A 110(2) . . ?
H11B C11 H11A 102(2) . . ?
C8 C12 H12C 112(2) . . ?
C8 C12 H12B 111(2) . . ?
H12C C12 H12B 101(3) . . ?
C8 C12 H12A 114(3) . . ?
H12C C12 H12A 113(3) . . ?
H12B C12 H12A 105(3) . . ?
C10 C13 H13C 112.9(16) . . ?
C10 C13 H13B 113.1(17) . . ?
H13C C13 H13B 107(2) . . ?
C10 C13 H13A 112.8(16) . . ?
H13C C13 H13A 108(2) . . ?
H13B C13 H13A 103(2) . . ?
C15 C14 C19 120.29(18) . . ?
C15 C14 N3 118.35(17) . . ?
C19 C14 N3 121.28(17) . . ?
C16 C15 C14 118.98(18) . . ?
C16 C15 C20 120.43(19) . . ?
C14 C15 C20 120.58(18) . . ?
C15 C16 C17 121.78(19) . . ?
C15 C16 H16 118.9(12) . . ?
C17 C16 H16 119.3(12) . . ?
C18 C17 C16 118.23(19) . . ?
C18 C17 C21 121.3(2) . . ?
C16 C17 C21 120.5(2) . . ?
C17 C18 C19 122.13(19) . . ?
C17 C18 H18 119.1(13) . . ?
C19 C18 H18 118.7(13) . . ?
C18 C19 C14 118.50(18) . . ?
C18 C19 C22 120.11(19) . . ?
C14 C19 C22 121.35(18) . . ?
C15 C20 H20C 110.8(16) . . ?
C15 C20 H20B 112.1(17) . . ?
H20C C20 H20B 107(2) . . ?
C15 C20 H20A 112.1(15) . . ?
H20C C20 H20A 109(2) . . ?
H20B C20 H20A 106(2) . . ?
C17 C21 H21B 112.9(19) . . ?
C17 C21 H21A 111(2) . . ?
H21B C21 H21A 103(3) . . ?
C17 C21 H21C 116(2) . . ?
H21B C21 H21C 110(3) . . ?
H21A C21 H21C 103(3) . . ?
C19 C22 H22C 112.1(17) . . ?
C19 C22 H22B 111.9(17) . . ?
H22C C22 H22B 105(2) . . ?
C19 C22 H22A 113.1(18) . . ?
H22C C22 H22A 105(2) . . ?
H22B C22 H22A 109(2) . . ?
N4 C23 H23C 109.1(13) . . ?
N4 C23 H23B 109.3(14) . . ?
H23C C23 H23B 107.6(19) . . ?
N4 C23 H23A 110.7(14) . . ?
H23C C23 H23A 110.5(19) . . ?
H23B C23 H23A 109.7(19) . . ?
N4 C24 H24C 106.8(15) . . ?
N4 C24 H24B 110.7(15) . . ?
H24C C24 H24B 110(2) . . ?
N4 C24 H24A 109.6(15) . . ?
H24C C24 H24A 110(2) . . ?
H24B C24 H24A 109(2) . . ?
N4 C25 C26 110.83(18) . . ?
N4 C25 H25B 106.0(13) . . ?
C26 C25 H25B 109.5(13) . . ?
N4 C25 H25A 110.6(13) . . ?
C26 C25 H25A 108.2(13) . . ?
H25B C25 H25A 111.6(19) . . ?
N5 C26 C25 110.97(18) . . ?
N5 C26 H26C 110.1(13) . . ?
C25 C26 H26C 110.5(14) . . ?
N5 C26 H26A 107.3(13) . . ?
C25 C26 H26A 110.1(13) . . ?
H26C C26 H26A 107.7(19) . . ?
N5 C27 H27C 109.1(15) . . ?
N5 C27 H27B 110.2(14) . . ?
H27C C27 H27B 110(2) . . ?
N5 C27 H27A 110.3(14) . . ?
H27C C27 H27A 108(2) . . ?
H27B C27 H27A 109(2) . . ?
N5 C28 H28C 108.4(14) . . ?
N5 C28 H28B 110.8(15) . . ?
H28C C28 H28B 110(2) . . ?
N5 C28 H28A 109.9(15) . . ?
H28C C28 H28A 106(2) . . ?
H28B C28 H28A 112(2) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_FO5478
_database_code_depnum_ccdc_archive 'CCDC 1046883'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_publcif_datablock.id            {96c18700-1a59-4fde-9ac2-6a831d9704d0}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H60 Ca N6 O2'
_chemical_formula_sum            'C44 H60 Ca N6 O2'
_chemical_formula_weight         745.06

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   18.3905(2)
_cell_length_b                   13.2908(2)
_cell_length_c                   18.6905(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.468(1)
_cell_angle_gamma                90.00
_cell_volume                     4158.14(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.038
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7028
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32473
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         27.46
_reflns_number_total             9492
_reflns_number_gt                7986
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0468P)²+3.5025P] 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         9492
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.043
_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
Ca1 Ca 0.36658(2) 0.62922(3) 0.60683(2) 0.01997(9) Uani 1 1 d . . .
O1 O 0.31399(8) 0.62243(11) 0.46665(7) 0.0322(3) Uani 1 1 d . . .
O2 O 0.40071(8) 0.70507(11) 0.73037(8) 0.0332(3) Uani 1 1 d . . .
N1 N 0.22373(9) 0.63111(11) 0.58687(9) 0.0222(3) Uani 1 1 d . . .
N2 N 0.21942(8) 0.53363(11) 0.59802(8) 0.0219(3) Uani 1 1 d . . .
N3 N 0.29039(8) 0.49326(11) 0.62571(9) 0.0231(3) Uani 1 1 d . . .
N4 N 0.50450(8) 0.67536(11) 0.62527(8) 0.0221(3) Uani 1 1 d . . .
N5 N 0.53763(9) 0.58754(12) 0.65337(8) 0.0229(3) Uani 1 1 d . . .
N6 N 0.48267(9) 0.52194(11) 0.64671(9) 0.0240(3) Uani 1 1 d . . .
C1 C 0.15062(10) 0.68379(13) 0.56004(10) 0.0203(3) Uani 1 1 d . . .
C2 C 0.07824(11) 0.64997(14) 0.56102(11) 0.0248(4) Uani 1 1 d . . .
C3 C 0.01244(11) 0.71446(14) 0.53354(11) 0.0277(4) Uani 1 1 d . . .
H3A H -0.0361 0.6913 0.5344 0.033 Uiso 1 1 calc R . .
C4 C 0.01387(10) 0.81035(14) 0.50504(11) 0.0251(4) Uani 1 1 d . . .
C5 C 0.08563(11) 0.84258(13) 0.50525(11) 0.0243(4) Uani 1 1 d . . .
H5A H 0.0885 0.9078 0.4858 0.029 Uiso 1 1 calc R . .
C6 C 0.15349(10) 0.78236(13) 0.53308(11) 0.0236(4) Uani 1 1 d . . .
C7 C 0.06780(12) 0.54948(16) 0.59308(15) 0.0392(5) Uani 1 1 d . . .
H7A H 0.1108 0.5396 0.6455 0.059 Uiso 1 1 calc R . .
H7B H 0.0698 0.4958 0.5580 0.059 Uiso 1 1 calc R . .
H7C H 0.0161 0.5478 0.5965 0.059 Uiso 1 1 calc R . .
C8 C -0.05865(12) 0.87763(15) 0.47839(14) 0.0353(5) Uani 1 1 d . . .
H8A H -0.1068 0.8375 0.4501 0.053 Uiso 1 1 calc R . .
H8B H -0.0542 0.9299 0.4435 0.053 Uiso 1 1 calc R . .
H8C H -0.0621 0.9092 0.5243 0.053 Uiso 1 1 calc R . .
C9 C 0.23077(12) 0.82472(15) 0.53624(14) 0.0352(5) Uani 1 1 d . . .
H9A H 0.2505 0.7820 0.5053 0.053 Uiso 1 1 calc R . .
H9B H 0.2705 0.8267 0.5909 0.053 Uiso 1 1 calc R . .
H9C H 0.2217 0.8930 0.5145 0.053 Uiso 1 1 calc R . .
C10 C 0.29074(10) 0.38681(13) 0.63575(11) 0.0225(4) Uani 1 1 d . . .
C11 C 0.33400(11) 0.34850(14) 0.71143(11) 0.0245(4) Uani 1 1 d . . .
C12 C 0.34044(12) 0.24447(15) 0.72177(13) 0.0324(4) Uani 1 1 d . . .
H12A H 0.3689 0.2181 0.7731 0.039 Uiso 1 1 calc R . .
C13 C 0.30638(13) 0.17849(15) 0.65916(15) 0.0380(5) Uani 1 1 d . . .
C14 C 0.26472(12) 0.21857(15) 0.58488(13) 0.0343(5) Uani 1 1 d . . .
H14A H 0.2416 0.1740 0.5415 0.041 Uiso 1 1 calc R . .
C15 C 0.25559(11) 0.32162(15) 0.57151(11) 0.0280(4) Uani 1 1 d . . .
C16 C 0.37154(12) 0.41781(16) 0.78075(11) 0.0331(4) Uani 1 1 d . . .
H16A H 0.4054 0.4669 0.7699 0.050 Uiso 1 1 calc R . .
H16B H 0.4041 0.3785 0.8274 0.050 Uiso 1 1 calc R . .
H16C H 0.3295 0.4532 0.7901 0.050 Uiso 1 1 calc R . .
C17 C 0.31468(18) 0.06576(18) 0.6715(2) 0.0620(8) Uani 1 1 d . . .
H17A H 0.3714 0.0481 0.6980 0.093 Uiso 1 1 calc R . .
H17B H 0.2909 0.0316 0.6205 0.093 Uiso 1 1 calc R . .
H17C H 0.2871 0.0446 0.7041 0.093 Uiso 1 1 calc R . .
C18 C 0.21105(12) 0.36079(17) 0.48922(12) 0.0367(5) Uani 1 1 d . . .
H18A H 0.2447 0.4089 0.4771 0.055 Uiso 1 1 calc R . .
H18B H 0.1620 0.3944 0.4850 0.055 Uiso 1 1 calc R . .
H18C H 0.1974 0.3046 0.4520 0.055 Uiso 1 1 calc R . .
C19 C 0.55629(10) 0.75410(14) 0.62602(10) 0.0224(3) Uani 1 1 d . . .
C20 C 0.51840(11) 0.84836(15) 0.60440(11) 0.0272(4) Uani 1 1 d . . .
C21 C 0.56087(12) 0.93289(16) 0.59964(12) 0.0327(4) Uani 1 1 d . . .
H21A H 0.5339 0.9955 0.5847 0.039 Uiso 1 1 calc R . .
C22 C 0.64168(12) 0.92778(17) 0.61624(11) 0.0351(5) Uani 1 1 d . . .
C23 C 0.67834(12) 0.83511(17) 0.63753(11) 0.0327(4) Uani 1 1 d . . .
H23A H 0.7336 0.8306 0.6487 0.039 Uiso 1 1 calc R . .
C24 C 0.63911(11) 0.74771(15) 0.64359(10) 0.0262(4) Uani 1 1 d . . .
C25 C 0.43082(12) 0.85973(15) 0.58581(13) 0.0330(4) Uani 1 1 d . . .
H25A H 0.4214 0.8413 0.6320 0.049 Uiso 1 1 calc R . .
H25B H 0.3995 0.8155 0.5418 0.049 Uiso 1 1 calc R . .
H25C H 0.4146 0.9297 0.5715 0.049 Uiso 1 1 calc R . .
C26 C 0.68739(16) 1.0208(2) 0.61263(15) 0.0553(7) Uani 1 1 d . . .
H26A H 0.6522 1.0796 0.6010 0.083 Uiso 1 1 calc R . .
H26B H 0.7065 1.0127 0.5712 0.083 Uiso 1 1 calc R . .
H26C H 0.7331 1.0304 0.6633 0.083 Uiso 1 1 calc R . .
C27 C 0.68725(11) 0.65251(17) 0.66787(12) 0.0347(5) Uani 1 1 d . . .
H27A H 0.6636 0.6013 0.6270 0.052 Uiso 1 1 calc R . .
H27B H 0.6872 0.6281 0.7174 0.052 Uiso 1 1 calc R . .
H27C H 0.7423 0.6660 0.6751 0.052 Uiso 1 1 calc R . .
C28 C 0.51052(10) 0.42404(14) 0.67754(10) 0.0234(4) Uani 1 1 d . . .
C29 C 0.55896(11) 0.40774(15) 0.75786(11) 0.0260(4) Uani 1 1 d . . .
C30 C 0.57614(11) 0.30892(15) 0.78435(11) 0.0280(4) Uani 1 1 d . . .
H30A H 0.6087 0.2973 0.8384 0.034 Uiso 1 1 calc R . .
C31 C 0.54743(11) 0.22661(15) 0.73463(12) 0.0292(4) Uani 1 1 d . . .
C32 C 0.49991(11) 0.24550(14) 0.65560(11) 0.0273(4) Uani 1 1 d . . .
H32A H 0.4801 0.1903 0.6206 0.033 Uiso 1 1 calc R . .
C33 C 0.48067(10) 0.34248(14) 0.62650(10) 0.0238(4) Uani 1 1 d . . .
C34 C 0.58772(13) 0.49350(16) 0.81552(12) 0.0348(4) Uani 1 1 d . . .
H34A H 0.6201 0.5394 0.7997 0.052 Uiso 1 1 calc R . .
H34B H 0.6201 0.4670 0.8681 0.052 Uiso 1 1 calc R . .
H34C H 0.5417 0.5299 0.8162 0.052 Uiso 1 1 calc R . .
C35 C 0.56499(14) 0.12014(16) 0.76538(14) 0.0421(5) Uani 1 1 d . . .
H35A H 0.5155 0.0808 0.7448 0.063 Uiso 1 1 calc R . .
H35B H 0.5871 0.1210 0.8229 0.063 Uiso 1 1 calc R . .
H35C H 0.6037 0.0897 0.7484 0.063 Uiso 1 1 calc R . .
C36 C 0.42796(11) 0.36007(15) 0.54091(11) 0.0291(4) Uani 1 1 d . . .
H36A H 0.3828 0.4029 0.5362 0.044 Uiso 1 1 calc R . .
H36B H 0.4079 0.2954 0.5150 0.044 Uiso 1 1 calc R . .
H36C H 0.4589 0.3933 0.5158 0.044 Uiso 1 1 calc R . .
C37 C 0.36330(12) 0.63411(16) 0.42308(11) 0.0305(4) Uani 1 1 d . . .
H37A H 0.3936 0.5716 0.4258 0.037 Uiso 1 1 calc R . .
H37B H 0.4017 0.6901 0.4451 0.037 Uiso 1 1 calc R . .
C38 C 0.30633(13) 0.6566(2) 0.33867(13) 0.0459(6) Uani 1 1 d . . .
H38A H 0.3241 0.7164 0.3186 0.055 Uiso 1 1 calc R . .
H38B H 0.3023 0.5985 0.3041 0.055 Uiso 1 1 calc R . .
C39 C 0.22735(15) 0.6762(3) 0.34318(15) 0.0583(8) Uani 1 1 d . . .
H39A H 0.2214 0.7482 0.3531 0.070 Uiso 1 1 calc R . .
H39B H 0.1820 0.6555 0.2940 0.070 Uiso 1 1 calc R . .
C40 C 0.23185(12) 0.6140(2) 0.40944(12) 0.0406(5) Uani 1 1 d . . .
H40A H 0.1947 0.6391 0.4315 0.049 Uiso 1 1 calc R . .
H40B H 0.2183 0.5431 0.3929 0.049 Uiso 1 1 calc R . .
C41 C 0.34498(15) 0.72243(18) 0.76567(14) 0.0416(5) Uani 1 1 d . . .
H41A H 0.3480 0.6674 0.8025 0.050 Uiso 1 1 calc R . .
H41B H 0.2896 0.7266 0.7248 0.050 Uiso 1 1 calc R . .
C42 C 0.37014(13) 0.82170(15) 0.80919(13) 0.0348(4) Uani 1 1 d . . .
H42A H 0.3681 0.8179 0.8612 0.042 Uiso 1 1 calc R . .
H42B H 0.3349 0.8770 0.7786 0.042 Uiso 1 1 calc R . .
C43 C 0.45648(12) 0.83856(15) 0.81830(12) 0.0329(4) Uani 1 1 d . . .
H43A H 0.4596 0.8972 0.7870 0.039 Uiso 1 1 calc R . .
H43B H 0.4931 0.8494 0.8741 0.039 Uiso 1 1 calc R . .
C44 C 0.47647(12) 0.74184(16) 0.78728(12) 0.0344(5) Uani 1 1 d . . .
H44A H 0.5136 0.7550 0.7622 0.041 Uiso 1 1 calc R . .
H44B H 0.5014 0.6925 0.8303 0.041 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
Ca1 O2 2.3540(13) . ?
Ca1 O1 2.3893(13) . ?
Ca1 N3 2.4006(15) . ?
Ca1 N6 2.4142(15) . ?
Ca1 N4 2.4909(15) . ?
Ca1 N1 2.4959(15) . ?
Ca1 N2 2.9320(15) . ?
Ca1 N5 2.9482(15) . ?
O1 C40 1.449(2) . ?
O1 C37 1.457(2) . ?
O2 C44 1.444(2) . ?
O2 C41 1.449(2) . ?
N1 N2 1.320(2) . ?
N1 C1 1.411(2) . ?
N2 N3 1.304(2) . ?
N3 C10 1.427(2) . ?
N4 N5 1.321(2) . ?
N4 C19 1.411(2) . ?
N5 N6 1.301(2) . ?
N6 C28 1.429(2) . ?
C1 C2 1.412(2) . ?
C1 C6 1.412(2) . ?
C2 C3 1.396(3) . ?
C2 C7 1.508(3) . ?
C3 C4 1.386(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(3) . ?
C4 C8 1.509(3) . ?
C5 C6 1.390(2) . ?
C5 H5A 0.9500 . ?
C6 C9 1.507(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.400(3) . ?
C10 C15 1.403(3) . ?
C11 C12 1.394(3) . ?
C11 C16 1.504(3) . ?
C12 C13 1.387(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(3) . ?
C13 C17 1.514(3) . ?
C14 C15 1.390(3) . ?
C14 H14A 0.9500 . ?
C15 C18 1.505(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.409(3) . ?
C19 C24 1.421(2) . ?
C20 C21 1.392(3) . ?
C20 C25 1.508(3) . ?
C21 C22 1.388(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.381(3) . ?
C22 C26 1.512(3) . ?
C23 C24 1.397(3) . ?
C23 H23A 0.9500 . ?
C24 C27 1.503(3) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.397(3) . ?
C28 C29 1.409(2) . ?
C29 C30 1.393(3) . ?
C29 C34 1.506(3) . ?
C30 C31 1.390(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.393(3) . ?
C31 C35 1.511(3) . ?
C32 C33 1.387(3) . ?
C32 H32A 0.9500 . ?
C33 C36 1.506(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.519(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.512(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.463(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.518(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.542(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.517(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 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
O2 Ca1 O1 156.09(5) . . ?
O2 Ca1 N3 96.48(5) . . ?
O1 Ca1 N3 97.87(5) . . ?
O2 Ca1 N6 96.18(5) . . ?
O1 Ca1 N6 102.76(5) . . ?
N3 Ca1 N6 90.31(5) . . ?
O2 Ca1 N4 85.20(5) . . ?
O1 Ca1 N4 95.02(5) . . ?
N3 Ca1 N4 141.99(5) . . ?
N6 Ca1 N4 51.91(5) . . ?
O2 Ca1 N1 88.79(5) . . ?
O1 Ca1 N1 85.04(5) . . ?
N3 Ca1 N1 52.21(5) . . ?
N6 Ca1 N1 142.52(5) . . ?
N4 Ca1 N1 165.17(5) . . ?
O2 Ca1 N2 96.06(5) . . ?
O1 Ca1 N2 88.68(4) . . ?
N3 Ca1 N2 25.93(4) . . ?
N6 Ca1 N2 116.04(5) . . ?
N4 Ca1 N2 167.91(5) . . ?
N1 Ca1 N2 26.62(4) . . ?
O2 Ca1 N5 88.43(5) . . ?
O1 Ca1 N5 102.38(4) . . ?
N3 Ca1 N5 115.57(5) . . ?
N6 Ca1 N5 25.70(5) . . ?
N4 Ca1 N5 26.43(5) . . ?
N1 Ca1 N5 167.00(5) . . ?
N2 Ca1 N5 141.48(4) . . ?
C40 O1 C37 107.20(14) . . ?
C40 O1 Ca1 129.56(11) . . ?
C37 O1 Ca1 123.10(11) . . ?
C44 O2 C41 105.03(15) . . ?
C44 O2 Ca1 130.67(11) . . ?
C41 O2 Ca1 124.29(12) . . ?
N2 N1 C1 115.63(14) . . ?
N2 N1 Ca1 95.44(10) . . ?
C1 N1 Ca1 147.90(11) . . ?
N3 N2 N1 110.54(14) . . ?
N3 N2 Ca1 53.63(8) . . ?
N1 N2 Ca1 57.93(8) . . ?
N2 N3 C10 114.18(14) . . ?
N2 N3 Ca1 100.44(10) . . ?
C10 N3 Ca1 142.61(11) . . ?
N5 N4 C19 116.95(14) . . ?
N5 N4 Ca1 96.49(10) . . ?
C19 N4 Ca1 145.93(12) . . ?
N6 N5 N4 110.01(14) . . ?
N6 N5 Ca1 53.57(8) . . ?
N4 N5 Ca1 57.08(8) . . ?
N5 N6 C28 115.91(14) . . ?
N5 N6 Ca1 100.73(11) . . ?
C28 N6 Ca1 141.78(11) . . ?
N1 C1 C2 127.01(16) . . ?
N1 C1 C6 114.59(15) . . ?
C2 C1 C6 118.33(16) . . ?
C3 C2 C1 118.56(16) . . ?
C3 C2 C7 117.15(16) . . ?
C1 C2 C7 124.25(16) . . ?
C4 C3 C2 123.68(17) . . ?
C4 C3 H3A 118.2 . . ?
C2 C3 H3A 118.2 . . ?
C3 C4 C5 116.93(16) . . ?
C3 C4 C8 121.14(17) . . ?
C5 C4 C8 121.88(17) . . ?
C4 C5 C6 121.97(17) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C5 C6 C1 120.48(16) . . ?
C5 C6 C9 119.06(16) . . ?
C1 C6 C9 120.43(16) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 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 120.51(17) . . ?
C11 C10 N3 117.59(16) . . ?
C15 C10 N3 121.64(16) . . ?
C12 C11 C10 118.73(18) . . ?
C12 C11 C16 120.37(18) . . ?
C10 C11 C16 120.89(16) . . ?
C13 C12 C11 121.82(19) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C14 C13 C12 118.15(18) . . ?
C14 C13 C17 120.8(2) . . ?
C12 C13 C17 121.0(2) . . ?
C13 C14 C15 122.34(19) . . ?
C13 C14 H14A 118.8 . . ?
C15 C14 H14A 118.8 . . ?
C14 C15 C10 118.44(18) . . ?
C14 C15 C18 119.93(18) . . ?
C10 C15 C18 121.60(18) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N4 113.89(15) . . ?
C20 C19 C24 118.34(17) . . ?
N4 C19 C24 127.74(17) . . ?
C21 C20 C19 120.80(17) . . ?
C21 C20 C25 118.57(18) . . ?
C19 C20 C25 120.62(16) . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21A 119.2 . . ?
C20 C21 H21A 119.2 . . ?
C23 C22 C21 117.24(18) . . ?
C23 C22 C26 121.9(2) . . ?
C21 C22 C26 120.9(2) . . ?
C22 C23 C24 123.92(18) . . ?
C22 C23 H23A 118.0 . . ?
C24 C23 H23A 118.0 . . ?
C23 C24 C19 118.15(18) . . ?
C23 C24 C27 117.73(17) . . ?
C19 C24 C27 124.12(17) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 120.28(17) . . ?
C33 C28 N6 117.20(16) . . ?
C29 C28 N6 122.16(16) . . ?
C30 C29 C28 118.28(17) . . ?
C30 C29 C34 119.91(17) . . ?
C28 C29 C34 121.70(17) . . ?
C31 C30 C29 122.48(17) . . ?
C31 C30 H30A 118.8 . . ?
C29 C30 H30A 118.8 . . ?
C30 C31 C32 117.70(18) . . ?
C30 C31 C35 121.37(18) . . ?
C32 C31 C35 120.91(19) . . ?
C33 C32 C31 121.99(18) . . ?
C33 C32 H32A 119.0 . . ?
C31 C32 H32A 119.0 . . ?
C32 C33 C28 119.27(16) . . ?
C32 C33 C36 120.54(17) . . ?
C28 C33 C36 120.18(17) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 106.28(15) . . ?
O1 C37 H37A 110.5 . . ?
C38 C37 H37A 110.5 . . ?
O1 C37 H37B 110.5 . . ?
C38 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C39 C38 C37 103.96(17) . . ?
C39 C38 H38A 111.0 . . ?
C37 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
C40 C39 C38 103.4(2) . . ?
C40 C39 H39A 111.1 . . ?
C38 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.1 . . ?
O1 C40 C39 104.89(17) . . ?
O1 C40 H40A 110.8 . . ?
C39 C40 H40A 110.8 . . ?
O1 C40 H40B 110.8 . . ?
C39 C40 H40B 110.8 . . ?
H40A C40 H40B 108.8 . . ?
O2 C41 C42 105.44(16) . . ?
O2 C41 H41A 110.7 . . ?
C42 C41 H41A 110.7 . . ?
O2 C41 H41B 110.7 . . ?
C42 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C41 C42 C43 104.89(16) . . ?
C41 C42 H42A 110.8 . . ?
C43 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
C43 C42 H42B 110.8 . . ?
H42A C42 H42B 108.8 . . ?
C44 C43 C42 103.67(16) . . ?
C44 C43 H43A 111.0 . . ?
C42 C43 H43A 111.0 . . ?
C44 C43 H43B 111.0 . . ?
C42 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
O2 C44 C43 104.82(16) . . ?
O2 C44 H44A 110.8 . . ?
C43 C44 H44A 110.8 . . ?
O2 C44 H44B 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.570
_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_FO5598
_database_code_depnum_ccdc_archive 'CCDC 1046884'
_audit_update_record             
;
2015-02-09 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_publcif_datablock.id            {9b734719-fa2b-4a84-ba94-3fdcdaee3794}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H60 N8 Sr, 2(C7 H8)'
_chemical_formula_sum            'C56 H76 N8 Sr'
_chemical_formula_weight         948.87

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.7228(2)
_cell_length_b                   12.0056(3)
_cell_length_c                   25.1230(5)
_cell_angle_alpha                94.373(1)
_cell_angle_beta                 93.183(1)
_cell_angle_gamma                113.290(1)
_cell_volume                     2673.98(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19925
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0438
_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       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         27.45
_reflns_number_total             11670
_reflns_number_gt                10202
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0267P)²+4.0550P] 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         11670
_refine_ls_number_parameters     572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.003
_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 0.31677(2) 0.26770(2) 0.246290(10) 0.02126(7) Uani 1 1 d . . .
N1 N 0.5408(2) 0.29594(19) 0.19177(8) 0.0227(4) Uani 1 1 d . . .
N2 N 0.6482(2) 0.32887(18) 0.23138(8) 0.0228(4) Uani 1 1 d . . .
N3 N 0.6063(2) 0.35687(19) 0.27751(8) 0.0236(4) Uani 1 1 d . . .
N4 N 0.1171(2) 0.04938(19) 0.21304(9) 0.0251(4) Uani 1 1 d . . .
N5 N 0.1135(2) -0.0012(2) 0.25808(9) 0.0274(5) Uani 1 1 d . . .
N6 N 0.2007(2) 0.07745(19) 0.29726(9) 0.0284(5) Uani 1 1 d . . .
N7 N 0.3608(3) 0.4981(2) 0.27968(11) 0.0370(6) Uani 1 1 d . . .
N8 N 0.0842(2) 0.3257(2) 0.21863(11) 0.0341(5) Uani 1 1 d . . .
C1 C 0.5871(2) 0.2532(2) 0.14398(10) 0.0227(5) Uani 1 1 d . . .
C2 C 0.6071(3) 0.1435(2) 0.14128(11) 0.0278(5) Uani 1 1 d . . .
C3 C 0.6511(3) 0.1038(3) 0.09415(12) 0.0340(6) Uani 1 1 d . . .
H3A H 0.6666 0.0304 0.0924 0.041 Uiso 1 1 calc R . .
C4 C 0.6728(3) 0.1686(3) 0.04970(12) 0.0361(7) Uani 1 1 d . . .
C5 C 0.6475(3) 0.2744(3) 0.05285(11) 0.0340(6) Uani 1 1 d . . .
H5A H 0.6596 0.3186 0.0224 0.041 Uiso 1 1 calc R . .
C6 C 0.6048(3) 0.3182(2) 0.09943(11) 0.0287(5) Uani 1 1 d . . .
C7 C 0.5794(3) 0.0673(3) 0.18788(12) 0.0371(6) Uani 1 1 d . . .
H7A H 0.5889 -0.0094 0.1773 0.056 Uiso 1 1 calc R . .
H7B H 0.4778 0.0497 0.1984 0.056 Uiso 1 1 calc R . .
H7C H 0.6534 0.1123 0.2183 0.056 Uiso 1 1 calc R . .
C8 C 0.7203(4) 0.1226(4) -0.00093(14) 0.0535(9) Uani 1 1 d . . .
H8A H 0.7752 0.1916 -0.0207 0.080 Uiso 1 1 calc R . .
H8B H 0.6309 0.0654 -0.0234 0.080 Uiso 1 1 calc R . .
H8C H 0.7854 0.0809 0.0086 0.080 Uiso 1 1 calc R . .
C9 C 0.5786(4) 0.4342(3) 0.10147(14) 0.0470(8) Uani 1 1 d . . .
H9A H 0.4747 0.4165 0.1090 0.071 Uiso 1 1 calc R . .
H9B H 0.5963 0.4676 0.0669 0.071 Uiso 1 1 calc R . .
H9C H 0.6478 0.4938 0.1298 0.071 Uiso 1 1 calc R . .
C10 C 0.7293(3) 0.3949(2) 0.31856(10) 0.0244(5) Uani 1 1 d . . .
C11 C 0.7266(3) 0.3168(3) 0.35741(11) 0.0319(6) Uani 1 1 d . . .
C12 C 0.8473(3) 0.3514(3) 0.39673(11) 0.0357(6) Uani 1 1 d . . .
H12A H 0.8459 0.2973 0.4226 0.043 Uiso 1 1 calc R . .
C13 C 0.9690(3) 0.4626(3) 0.39910(11) 0.0337(6) Uani 1 1 d . . .
C14 C 0.9670(3) 0.5402(2) 0.36138(12) 0.0322(6) Uani 1 1 d . . .
H14A H 1.0483 0.6178 0.3631 0.039 Uiso 1 1 calc R . .
C15 C 0.8498(3) 0.5086(2) 0.32079(11) 0.0280(5) Uani 1 1 d . . .
C16 C 0.5972(4) 0.1937(3) 0.35560(15) 0.0568(10) Uani 1 1 d . . .
H16A H 0.6135 0.1514 0.3856 0.085 Uiso 1 1 calc R . .
H16B H 0.5911 0.1451 0.3217 0.085 Uiso 1 1 calc R . .
H16C H 0.5032 0.2047 0.3583 0.085 Uiso 1 1 calc R . .
C17 C 1.1029(4) 0.4974(3) 0.44075(13) 0.0472(8) Uani 1 1 d . . .
H17A H 1.1950 0.5162 0.4226 0.071 Uiso 1 1 calc R . .
H17B H 1.0884 0.4293 0.4621 0.071 Uiso 1 1 calc R . .
H17C H 1.1115 0.5692 0.4643 0.071 Uiso 1 1 calc R . .
C18 C 0.8553(3) 0.5982(3) 0.28103(14) 0.0407(7) Uani 1 1 d . . .
H18A H 0.9546 0.6660 0.2855 0.061 Uiso 1 1 calc R . .
H18B H 0.7780 0.6295 0.2873 0.061 Uiso 1 1 calc R . .
H18C H 0.8371 0.5571 0.2445 0.061 Uiso 1 1 calc R . .
C19 C 0.0092(3) -0.0284(2) 0.17167(10) 0.0229(5) Uani 1 1 d . . .
C20 C 0.0508(3) -0.0137(2) 0.11899(11) 0.0272(5) Uani 1 1 d . . .
C21 C -0.0523(3) -0.0814(2) 0.07579(11) 0.0306(6) Uani 1 1 d . . .
H21A H -0.0231 -0.0710 0.0404 0.037 Uiso 1 1 calc R . .
C22 C -0.1960(3) -0.1633(2) 0.08287(12) 0.0317(6) Uani 1 1 d . . .
C23 C -0.2357(3) -0.1749(2) 0.13492(12) 0.0306(6) Uani 1 1 d . . .
H23A H -0.3340 -0.2306 0.1404 0.037 Uiso 1 1 calc R . .
C24 C -0.1382(3) -0.1086(2) 0.17969(11) 0.0261(5) Uani 1 1 d . . .
C25 C 0.2058(3) 0.0743(3) 0.10927(12) 0.0361(6) Uani 1 1 d . . .
H25A H 0.2177 0.0691 0.0708 0.054 Uiso 1 1 calc R . .
H25B H 0.2813 0.0537 0.1287 0.054 Uiso 1 1 calc R . .
H25C H 0.2192 0.1575 0.1220 0.054 Uiso 1 1 calc R . .
C26 C -0.3075(4) -0.2340(3) 0.03524(14) 0.0455(8) Uani 1 1 d . . .
H26A H -0.2544 -0.2278 0.0028 0.068 Uiso 1 1 calc R . .
H26B H -0.3833 -0.1999 0.0305 0.068 Uiso 1 1 calc R . .
H26C H -0.3569 -0.3199 0.0416 0.068 Uiso 1 1 calc R . .
C27 C -0.1989(3) -0.1213(3) 0.23408(12) 0.0326(6) Uani 1 1 d . . .
H27A H -0.3090 -0.1603 0.2294 0.049 Uiso 1 1 calc R . .
H27B H -0.1668 -0.0404 0.2540 0.049 Uiso 1 1 calc R . .
H27C H -0.1602 -0.1715 0.2540 0.049 Uiso 1 1 calc R . .
C28 C 0.2012(3) 0.0210(2) 0.34544(11) 0.0310(6) Uani 1 1 d . . .
C29 C 0.1624(4) 0.0709(3) 0.39138(13) 0.0410(7) Uani 1 1 d . . .
C30 C 0.1622(5) 0.0176(3) 0.43864(14) 0.0538(9) Uani 1 1 d . . .
H30A H 0.1347 0.0502 0.4700 0.065 Uiso 1 1 calc R . .
C31 C 0.2005(5) -0.0810(3) 0.44164(14) 0.0555(10) Uani 1 1 d . . .
C32 C 0.2439(4) -0.1251(3) 0.39597(13) 0.0445(8) Uani 1 1 d . . .
H32A H 0.2732 -0.1915 0.3978 0.053 Uiso 1 1 calc R . .
C33 C 0.2464(3) -0.0761(2) 0.34748(12) 0.0352(6) Uani 1 1 d . . .
C34 C 0.1208(5) 0.1790(3) 0.38987(14) 0.0544(9) Uani 1 1 d . . .
H34A H 0.1022 0.2035 0.4259 0.082 Uiso 1 1 calc R . .
H34B H 0.0298 0.1568 0.3654 0.082 Uiso 1 1 calc R . .
H34C H 0.2035 0.2469 0.3773 0.082 Uiso 1 1 calc R . .
C35 C 0.1937(7) -0.1398(4) 0.49339(17) 0.0926(19) Uani 1 1 d . . .
H35A H 0.1572 -0.0984 0.5208 0.139 Uiso 1 1 calc R . .
H35B H 0.2945 -0.1329 0.5058 0.139 Uiso 1 1 calc R . .
H35C H 0.1252 -0.2261 0.4870 0.139 Uiso 1 1 calc R . .
C36 C 0.3017(4) -0.1241(3) 0.30019(13) 0.0417(7) Uani 1 1 d . . .
H36A H 0.3579 -0.1711 0.3124 0.063 Uiso 1 1 calc R . .
H36B H 0.3676 -0.0558 0.2822 0.063 Uiso 1 1 calc R . .
H36C H 0.2157 -0.1770 0.2751 0.063 Uiso 1 1 calc R . .
C37 C 0.4427(4) 0.5412(4) 0.33333(17) 0.0612(11) Uani 1 1 d . . .
H37A H 0.5333 0.5242 0.3348 0.092 Uiso 1 1 calc R . .
H37B H 0.3779 0.4989 0.3603 0.092 Uiso 1 1 calc R . .
H37C H 0.4712 0.6293 0.3406 0.092 Uiso 1 1 calc R . .
C38 C 0.4554(4) 0.5613(3) 0.23897(18) 0.0552(10) Uani 1 1 d . . .
H38A H 0.5456 0.5438 0.2395 0.083 Uiso 1 1 calc R . .
H38B H 0.4848 0.6494 0.2466 0.083 Uiso 1 1 calc R . .
H38C H 0.3991 0.5332 0.2035 0.083 Uiso 1 1 calc R . .
C39 C 0.2206(4) 0.5180(3) 0.27823(17) 0.0506(9) Uani 1 1 d . . .
H39A H 0.2457 0.6067 0.2812 0.061 Uiso 1 1 calc R . .
H39B H 0.1663 0.4851 0.3095 0.061 Uiso 1 1 calc R . .
C40 C 0.1189(3) 0.4577(3) 0.22743(15) 0.0438(8) Uani 1 1 d . . .
H40A H 0.0239 0.4692 0.2295 0.053 Uiso 1 1 calc R . .
H40B H 0.1681 0.4977 0.1965 0.053 Uiso 1 1 calc R . .
C41 C -0.0192(3) 0.2610(3) 0.25747(15) 0.0434(8) Uani 1 1 d . . .
H41A H -0.0413 0.1737 0.2518 0.065 Uiso 1 1 calc R . .
H41B H -0.1129 0.2729 0.2524 0.065 Uiso 1 1 calc R . .
H41C H 0.0277 0.2933 0.2940 0.065 Uiso 1 1 calc R . .
C42 C 0.0105(4) 0.2788(3) 0.16427(14) 0.0472(8) Uani 1 1 d . . .
H42A H -0.0239 0.1898 0.1596 0.071 Uiso 1 1 calc R . .
H42B H 0.0821 0.3145 0.1380 0.071 Uiso 1 1 calc R . .
H42C H -0.0759 0.3007 0.1589 0.071 Uiso 1 1 calc R . .
C1TA C 0.2908(4) 0.6257(3) 0.09917(15) 0.0477(8) Uani 1 1 d . . .
H1TA H 0.3764 0.6132 0.0886 0.057 Uiso 1 1 calc R . .
C2TA C 0.3105(4) 0.7274(3) 0.13309(17) 0.0567(10) Uani 1 1 d . . .
H2TA H 0.4092 0.7830 0.1465 0.068 Uiso 1 1 calc R . .
C3TA C 0.1905(5) 0.7492(3) 0.14755(15) 0.0553(9) Uani 1 1 d . . .
H3TA H 0.2053 0.8212 0.1699 0.066 Uiso 1 1 calc R . .
C4TA C 0.0479(4) 0.6674(4) 0.12993(16) 0.0561(9) Uani 1 1 d . . .
H4TA H -0.0364 0.6819 0.1405 0.067 Uiso 1 1 calc R . .
C5TA C 0.0269(4) 0.5633(4) 0.09664(15) 0.0528(9) Uani 1 1 d . . .
H5TA H -0.0722 0.5060 0.0849 0.063 Uiso 1 1 calc R . .
C6TA C 0.1495(4) 0.5421(3) 0.08033(13) 0.0448(8) Uani 1 1 d . . .
C7TA C 0.1287(6) 0.4316(4) 0.04280(17) 0.0783(14) Uani 1 1 d . . .
H7TA H 0.2045 0.4006 0.0534 0.118 Uiso 1 1 calc R . .
H7TB H 0.1403 0.4540 0.0061 0.118 Uiso 1 1 calc R . .
H7TC H 0.0280 0.3682 0.0445 0.118 Uiso 1 1 calc R . .
C1TB C 0.2323(6) 0.2645(5) 0.5837(2) 0.0530(18) Uiso 0.50 1 d PG A 1
H1TB H 0.1566 0.2530 0.6076 0.064 Uiso 0.50 1 calc PR A 1
C2TB C 0.2659(7) 0.3572(5) 0.5503(3) 0.084(3) Uiso 0.50 1 d PG A 1
H2TB H 0.2133 0.4091 0.5515 0.100 Uiso 0.50 1 calc PR A 1
C3TB C 0.3767(7) 0.3739(5) 0.5154(2) 0.088(3) Uiso 0.50 1 d PG A 1
H3TB H 0.3997 0.4373 0.4926 0.105 Uiso 0.50 1 calc PR A 1
C4TB C 0.4537(6) 0.2980(6) 0.5138(2) 0.070(2) Uiso 0.50 1 d PG A 1
H4TB H 0.5294 0.3095 0.4899 0.084 Uiso 0.50 1 calc PR A 1
C5TB C 0.4201(5) 0.2053(5) 0.5471(2) 0.0438(15) Uiso 0.50 1 d PG A 1
H5TB H 0.4727 0.1534 0.5460 0.053 Uiso 0.50 1 calc PR A 1
C6TB C 0.3093(6) 0.1885(4) 0.5821(2) 0.0536(18) Uiso 0.50 1 d PG A 1
C7TB C 0.2789(12) 0.0961(10) 0.6219(4) 0.078(3) Uiso 0.50 1 d P A 1
H7TD H 0.1974 0.0977 0.6428 0.117 Uiso 0.50 1 calc PR A 1
H7TE H 0.3700 0.1159 0.6460 0.117 Uiso 0.50 1 calc PR A 1
H7TF H 0.2493 0.0147 0.6027 0.117 Uiso 0.50 1 calc PR A 1
C1TC C 0.3893(8) 0.1537(7) 0.5672(3) 0.083(3) Uiso 0.50 1 d PG B 2
H1TC H 0.4512 0.1092 0.5657 0.100 Uiso 0.50 1 calc PR B 2
C2TC C 0.2840(9) 0.1318(6) 0.6047(3) 0.083(3) Uiso 0.50 1 d PG B 2
H2TC H 0.2740 0.0723 0.6288 0.099 Uiso 0.50 1 calc PR B 2
C3TC C 0.1935(8) 0.1969(7) 0.6069(3) 0.086(3) Uiso 0.50 1 d PG B 2
H3TC H 0.1215 0.1819 0.6324 0.103 Uiso 0.50 1 calc PR B 2
C4TC C 0.2081(8) 0.2839(7) 0.5716(3) 0.090(3) Uiso 0.50 1 d PG B 2
H4TC H 0.1462 0.3284 0.5731 0.108 Uiso 0.50 1 calc PR B 2
C5TC C 0.3134(8) 0.3058(6) 0.5342(3) 0.090(3) Uiso 0.50 1 d PG B 2
H5TC H 0.3234 0.3653 0.5101 0.108 Uiso 0.50 1 calc PR B 2
C6TC C 0.4039(7) 0.2407(7) 0.5320(3) 0.067(2) Uiso 0.50 1 d PG B 2
C7TC C 0.500(2) 0.2628(16) 0.4873(7) 0.160(7) Uiso 0.50 1 d P B 2
H7TG H 0.5596 0.2135 0.4888 0.240 Uiso 0.50 1 calc PR B 2
H7TH H 0.5676 0.3494 0.4901 0.240 Uiso 0.50 1 calc PR B 2
H7TI H 0.4368 0.2403 0.4532 0.240 Uiso 0.50 1 calc PR B 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
Sr1 N1 2.560(2) . ?
Sr1 N6 2.588(2) . ?
Sr1 N4 2.608(2) . ?
Sr1 N3 2.632(2) . ?
Sr1 N7 2.685(2) . ?
Sr1 N8 2.688(2) . ?
Sr1 N2 3.060(2) . ?
Sr1 N5 3.095(2) . ?
N1 N2 1.317(3) . ?
N1 C1 1.434(3) . ?
N2 N3 1.313(3) . ?
N3 C10 1.436(3) . ?
N4 N5 1.320(3) . ?
N4 C19 1.417(3) . ?
N5 N6 1.308(3) . ?
N6 C28 1.432(3) . ?
N7 C38 1.462(4) . ?
N7 C37 1.472(5) . ?
N7 C39 1.473(4) . ?
N8 C42 1.466(4) . ?
N8 C41 1.474(4) . ?
N8 C40 1.480(4) . ?
C1 C6 1.392(4) . ?
C1 C2 1.403(4) . ?
C2 C3 1.394(4) . ?
C2 C7 1.511(4) . ?
C3 C4 1.388(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(4) . ?
C4 C8 1.516(4) . ?
C5 C6 1.397(4) . ?
C5 H5A 0.9500 . ?
C6 C9 1.509(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.398(4) . ?
C10 C11 1.398(4) . ?
C11 C12 1.396(4) . ?
C11 C16 1.510(4) . ?
C12 C13 1.384(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(4) . ?
C13 C17 1.522(4) . ?
C14 C15 1.397(4) . ?
C14 H14A 0.9500 . ?
C15 C18 1.510(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.409(4) . ?
C19 C24 1.412(3) . ?
C20 C21 1.394(4) . ?
C20 C25 1.506(4) . ?
C21 C22 1.385(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(4) . ?
C22 C26 1.517(4) . ?
C23 C24 1.395(4) . ?
C23 H23A 0.9500 . ?
C24 C27 1.513(4) . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.398(4) . ?
C28 C33 1.402(4) . ?
C29 C30 1.391(4) . ?
C29 C34 1.506(5) . ?
C30 C31 1.380(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.383(5) . ?
C31 C35 1.518(5) . ?
C32 C33 1.390(4) . ?
C32 H32A 0.9500 . ?
C33 C36 1.498(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.511(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C1TA C6TA 1.372(5) . ?
C1TA C2TA 1.376(5) . ?
C1TA H1TA 0.9500 . ?
C2TA C3TA 1.355(5) . ?
C2TA H2TA 0.9500 . ?
C3TA C4TA 1.368(6) . ?
C3TA H3TA 0.9500 . ?
C4TA C5TA 1.387(5) . ?
C4TA H4TA 0.9500 . ?
C5TA C6TA 1.391(5) . ?
C5TA H5TA 0.9500 . ?
C6TA C7TA 1.506(5) . ?
C7TA H7TA 0.9800 . ?
C7TA H7TB 0.9800 . ?
C7TA H7TC 0.9800 . ?
C1TB C2TB 1.3900 . ?
C1TB C6TB 1.3900 . ?
C1TB H1TB 0.9500 . ?
C2TB C3TB 1.3900 . ?
C2TB H2TB 0.9500 . ?
C3TB C4TB 1.3900 . ?
C3TB H3TB 0.9500 . ?
C4TB C5TB 1.3900 . ?
C4TB H4TB 0.9500 . ?
C5TB C6TB 1.3900 . ?
C5TB H5TB 0.9500 . ?
C6TB C7TB 1.503(11) . ?
C7TB H7TD 0.9800 . ?
C7TB H7TE 0.9800 . ?
C7TB H7TF 0.9800 . ?
C1TC C2TC 1.3900 . ?
C1TC C6TC 1.3900 . ?
C1TC H1TC 0.9500 . ?
C2TC C3TC 1.3900 . ?
C2TC H2TC 0.9500 . ?
C3TC C4TC 1.3900 . ?
C3TC H3TC 0.9500 . ?
C4TC C5TC 1.3900 . ?
C4TC H4TC 0.9500 . ?
C5TC C6TC 1.3900 . ?
C5TC H5TC 0.9500 . ?
C6TC C7TC 1.473(17) . ?
C7TC H7TG 0.9800 . ?
C7TC H7TH 0.9800 . ?
C7TC H7TI 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 N6 120.67(7) . . ?
N1 Sr1 N4 105.24(7) . . ?
N6 Sr1 N4 49.52(7) . . ?
N1 Sr1 N3 49.99(6) . . ?
N6 Sr1 N3 104.59(7) . . ?
N4 Sr1 N3 133.76(7) . . ?
N1 Sr1 N7 102.77(7) . . ?
N6 Sr1 N7 127.28(8) . . ?
N4 Sr1 N7 145.38(7) . . ?
N3 Sr1 N7 80.38(7) . . ?
N1 Sr1 N8 125.87(7) . . ?
N6 Sr1 N8 104.41(7) . . ?
N4 Sr1 N8 81.27(7) . . ?
N3 Sr1 N8 144.51(7) . . ?
N7 Sr1 N8 65.85(7) . . ?
N1 Sr1 N2 25.13(6) . . ?
N6 Sr1 N2 111.83(6) . . ?
N4 Sr1 N2 119.12(6) . . ?
N3 Sr1 N2 25.25(6) . . ?
N7 Sr1 N2 94.61(6) . . ?
N8 Sr1 N2 143.46(6) . . ?
N1 Sr1 N5 114.54(6) . . ?
N6 Sr1 N5 24.61(6) . . ?
N4 Sr1 N5 24.93(6) . . ?
N3 Sr1 N5 120.62(6) . . ?
N7 Sr1 N5 142.47(7) . . ?
N8 Sr1 N5 93.79(6) . . ?
N2 Sr1 N5 117.46(6) . . ?
N2 N1 C1 110.69(19) . . ?
N2 N1 Sr1 99.19(14) . . ?
C1 N1 Sr1 144.52(15) . . ?
N3 N2 N1 113.22(19) . . ?
N3 N2 Sr1 58.82(12) . . ?
N1 N2 Sr1 55.68(11) . . ?
N2 N3 C10 110.37(19) . . ?
N2 N3 Sr1 95.93(14) . . ?
C10 N3 Sr1 151.60(16) . . ?
N5 N4 C19 113.3(2) . . ?
N5 N4 Sr1 98.67(14) . . ?
C19 N4 Sr1 147.60(16) . . ?
N6 N5 N4 111.8(2) . . ?
N6 N5 Sr1 55.45(13) . . ?
N4 N5 Sr1 56.40(12) . . ?
N5 N6 C28 111.5(2) . . ?
N5 N6 Sr1 99.94(15) . . ?
C28 N6 Sr1 148.10(17) . . ?
C38 N7 C37 110.2(3) . . ?
C38 N7 C39 110.9(3) . . ?
C37 N7 C39 109.6(3) . . ?
C38 N7 Sr1 99.52(19) . . ?
C37 N7 Sr1 113.2(2) . . ?
C39 N7 Sr1 113.10(17) . . ?
C42 N8 C41 108.8(2) . . ?
C42 N8 C40 108.9(2) . . ?
C41 N8 C40 109.6(2) . . ?
C42 N8 Sr1 115.80(18) . . ?
C41 N8 Sr1 99.13(16) . . ?
C40 N8 Sr1 114.08(16) . . ?
C6 C1 C2 120.3(2) . . ?
C6 C1 N1 119.5(2) . . ?
C2 C1 N1 120.1(2) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 119.9(3) . . ?
C1 C2 C7 121.3(2) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C8 121.5(3) . . ?
C3 C4 C8 120.4(3) . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C1 C6 C5 118.9(3) . . ?
C1 C6 C9 120.6(2) . . ?
C5 C6 C9 120.5(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 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 . . ?
C15 C10 C11 119.7(2) . . ?
C15 C10 N3 121.3(2) . . ?
C11 C10 N3 119.0(2) . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 C16 120.1(3) . . ?
C10 C11 C16 120.4(2) . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C12 C13 C14 117.8(2) . . ?
C12 C13 C17 121.4(3) . . ?
C14 C13 C17 120.8(3) . . ?
C13 C14 C15 122.4(3) . . ?
C13 C14 H14A 118.8 . . ?
C15 C14 H14A 118.8 . . ?
C14 C15 C10 118.8(3) . . ?
C14 C15 C18 119.4(2) . . ?
C10 C15 C18 121.8(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 119.2(2) . . ?
C20 C19 N4 116.0(2) . . ?
C24 C19 N4 124.4(2) . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 C25 120.1(2) . . ?
C19 C20 C25 120.3(2) . . ?
C22 C21 C20 122.0(3) . . ?
C22 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
C21 C22 C23 117.5(2) . . ?
C21 C22 C26 121.1(3) . . ?
C23 C22 C26 121.3(3) . . ?
C22 C23 C24 123.1(2) . . ?
C22 C23 H23A 118.4 . . ?
C24 C23 H23A 118.4 . . ?
C23 C24 C19 118.4(2) . . ?
C23 C24 C27 118.1(2) . . ?
C19 C24 C27 123.4(2) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 121.0(3) . . ?
C29 C28 N6 117.3(3) . . ?
C33 C28 N6 121.7(3) . . ?
C30 C29 C28 118.2(3) . . ?
C30 C29 C34 120.7(3) . . ?
C28 C29 C34 121.1(3) . . ?
C31 C30 C29 122.3(3) . . ?
C31 C30 H30A 118.8 . . ?
C29 C30 H30A 118.8 . . ?
C30 C31 C32 117.9(3) . . ?
C30 C31 C35 120.9(4) . . ?
C32 C31 C35 121.2(4) . . ?
C31 C32 C33 122.6(3) . . ?
C31 C32 H32A 118.7 . . ?
C33 C32 H32A 118.7 . . ?
C32 C33 C28 117.8(3) . . ?
C32 C33 C36 119.9(3) . . ?
C28 C33 C36 122.2(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 H37A 109.5 . . ?
N7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N7 C38 H38A 109.5 . . ?
N7 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N7 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C39 C40 112.4(3) . . ?
N7 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
N7 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
N8 C40 C39 112.2(3) . . ?
N8 C40 H40A 109.2 . . ?
C39 C40 H40A 109.2 . . ?
N8 C40 H40B 109.2 . . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
N8 C41 H41A 109.5 . . ?
N8 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N8 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N8 C42 H42A 109.5 . . ?
N8 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N8 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C6TA C1TA C2TA 121.1(3) . . ?
C6TA C1TA H1TA 119.5 . . ?
C2TA C1TA H1TA 119.5 . . ?
C3TA C2TA C1TA 120.6(3) . . ?
C3TA C2TA H2TA 119.7 . . ?
C1TA C2TA H2TA 119.7 . . ?
C2TA C3TA C4TA 120.0(4) . . ?
C2TA C3TA H3TA 120.0 . . ?
C4TA C3TA H3TA 120.0 . . ?
C3TA C4TA C5TA 119.8(3) . . ?
C3TA C4TA H4TA 120.1 . . ?
C5TA C4TA H4TA 120.1 . . ?
C4TA C5TA C6TA 120.6(3) . . ?
C4TA C5TA H5TA 119.7 . . ?
C6TA C5TA H5TA 119.7 . . ?
C1TA C6TA C5TA 117.9(3) . . ?
C1TA C6TA C7TA 120.8(4) . . ?
C5TA C6TA C7TA 121.3(4) . . ?
C6TA C7TA H7TA 109.5 . . ?
C6TA C7TA H7TB 109.5 . . ?
H7TA C7TA H7TB 109.5 . . ?
C6TA C7TA H7TC 109.5 . . ?
H7TA C7TA H7TC 109.5 . . ?
H7TB C7TA H7TC 109.5 . . ?
C2TB C1TB C6TB 120.0 . . ?
C2TB C1TB H1TB 120.0 . . ?
C6TB C1TB H1TB 120.0 . . ?
C3TB C2TB C1TB 120.0 . . ?
C3TB C2TB H2TB 120.0 . . ?
C1TB C2TB H2TB 120.0 . . ?
C2TB C3TB C4TB 120.0 . . ?
C2TB C3TB H3TB 120.0 . . ?
C4TB C3TB H3TB 120.0 . . ?
C5TB C4TB C3TB 120.0 . . ?
C5TB C4TB H4TB 120.0 . . ?
C3TB C4TB H4TB 120.0 . . ?
C4TB C5TB C6TB 120.0 . . ?
C4TB C5TB H5TB 120.0 . . ?
C6TB C5TB H5TB 120.0 . . ?
C5TB C6TB C1TB 120.0 . . ?
C5TB C6TB C7TB 121.4(5) . . ?
C1TB C6TB C7TB 118.4(5) . . ?
C6TB C7TB H7TD 109.5 . . ?
C6TB C7TB H7TE 109.5 . . ?
H7TD C7TB H7TE 109.5 . . ?
C6TB C7TB H7TF 109.5 . . ?
H7TD C7TB H7TF 109.5 . . ?
H7TE C7TB H7TF 109.5 . . ?
C2TC C1TC C6TC 120.0 . . ?
C2TC C1TC H1TC 120.0 . . ?
C6TC C1TC H1TC 120.0 . . ?
C3TC C2TC C1TC 120.0 . . ?
C3TC C2TC H2TC 120.0 . . ?
C1TC C2TC H2TC 120.0 . . ?
C2TC C3TC C4TC 120.0 . . ?
C2TC C3TC H3TC 120.0 . . ?
C4TC C3TC H3TC 120.0 . . ?
C5TC C4TC C3TC 120.0 . . ?
C5TC C4TC H4TC 120.0 . . ?
C3TC C4TC H4TC 120.0 . . ?
C4TC C5TC C6TC 120.0 . . ?
C4TC C5TC H5TC 120.0 . . ?
C6TC C5TC H5TC 120.0 . . ?
C5TC C6TC C1TC 120.0 . . ?
C5TC C6TC C7TC 115.0(9) . . ?
C1TC C6TC C7TC 124.7(9) . . ?
C6TC C7TC H7TG 109.5 . . ?
C6TC C7TC H7TH 109.5 . . ?
H7TG C7TC H7TH 109.5 . . ?
C6TC C7TC H7TI 109.5 . . ?
H7TG C7TC H7TI 109.5 . . ?
H7TH C7TC H7TI 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.066
