# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_[Sr(dmaemamp)(tmhd)]2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H88 N4 O6 Sr2'
_chemical_formula_weight         944.42

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.736(2)
_cell_length_b                   14.750(3)
_cell_length_c                   16.890(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.20(3)
_cell_angle_gamma                90.00
_cell_volume                     2614.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5953
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_T_max  0.7316
_exptl_absorpt_process_details   'Rigaku Rapid Auto'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23744
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.44
_reflns_number_total             5953
_reflns_number_gt                4152
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku Rapid Auto'
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Diamond 3,ORTEP3'
_computing_publication_material  WinGX

_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)+(0.0408P)²+0.0545P] 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         5953
_refine_ls_number_parameters     350
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_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 0.36676(2) 0.958032(16) 0.422246(14) 0.03015(9) Uani 1 1 d . . .
O1 O 0.16601(18) 0.94963(15) 0.32129(11) 0.0470(5) Uani 1 1 d . . .
O2 O 0.41155(17) 0.97574(13) 0.28699(10) 0.0396(5) Uani 1 1 d . . .
C1 C 0.1317(3) 0.95751(18) 0.24554(15) 0.0346(6) Uani 1 1 d . . .
C2 C 0.2153(2) 0.96821(17) 0.19238(15) 0.0341(6) Uani 1 1 d . . .
H2 H 0.1782 0.9710 0.1361 0.041 Uiso 1 1 calc R . .
C3 C 0.3485(3) 0.97521(17) 0.21497(15) 0.0323(6) Uani 1 1 d . . .
C4 C -0.0132(3) 0.9504(2) 0.21177(17) 0.0468(8) Uani 1 1 d . . .
C5 C 0.4293(3) 0.98318(19) 0.14919(16) 0.0386(7) Uani 1 1 d . . .
C6 C -0.0516(4) 0.8532(3) 0.2280(2) 0.0805(13) Uani 1 1 d . . .
H6A H -0.0306 0.8413 0.2864 0.121 Uiso 1 1 calc R . .
H6B H -0.0053 0.8105 0.2004 0.121 Uiso 1 1 calc R . .
H6C H -0.1435 0.8455 0.2077 0.121 Uiso 1 1 calc R . .
C7 C -0.0781(4) 1.0178(4) 0.2578(2) 0.0961(16) Uani 1 1 d . . .
H7A H -0.0490 1.0792 0.2490 0.144 Uiso 1 1 calc R . .
H7B H -0.0566 1.0035 0.3157 0.144 Uiso 1 1 calc R . .
H7C H -0.1707 1.0141 0.2382 0.144 Uiso 1 1 calc R . .
C8 C -0.0554(3) 0.9696(2) 0.12103(18) 0.0545(9) Uani 1 1 d . . .
H8A H -0.1485 0.9659 0.1051 0.082 Uiso 1 1 calc R . .
H8B H -0.0173 0.9248 0.0905 0.082 Uiso 1 1 calc R . .
H8C H -0.0275 1.0305 0.1093 0.082 Uiso 1 1 calc R . .
C9 C 0.3514(3) 0.9783(2) 0.06217(17) 0.0555(9) Uani 1 1 d . . .
H9A H 0.3050 0.9206 0.0541 0.083 Uiso 1 1 calc R . .
H9B H 0.4088 0.9823 0.0242 0.083 Uiso 1 1 calc R . .
H9C H 0.2906 1.0286 0.0525 0.083 Uiso 1 1 calc R . .
C10 C 0.5003(3) 1.0735(2) 0.1623(2) 0.0635(10) Uani 1 1 d . . .
H10A H 0.5556 1.0793 0.1232 0.095 Uiso 1 1 calc R . .
H10B H 0.5521 1.0758 0.2174 0.095 Uiso 1 1 calc R . .
H10C H 0.4385 1.1234 0.1545 0.095 Uiso 1 1 calc R . .
C11 C 0.5262(3) 0.9053(2) 0.1624(2) 0.0629(10) Uani 1 1 d . . .
H11A H 0.4809 0.8472 0.1554 0.094 Uiso 1 1 calc R . .
H11B H 0.5786 0.9089 0.2174 0.094 Uiso 1 1 calc R . .
H11C H 0.5809 0.9101 0.1229 0.094 Uiso 1 1 calc R . .
O3 O 0.57921(17) 0.91117(11) 0.49401(10) 0.0345(4) Uani 1 1 d . . .
N1 N 0.2348(3) 0.86812(18) 0.52156(17) 0.0505(7) Uani 1 1 d D . .
N2 N 0.4015(3) 0.77718(17) 0.42239(17) 0.0534(7) Uani 1 1 d D . .
C15 C 0.6323(3) 0.82837(17) 0.47782(17) 0.0377(7) Uani 1 1 d D . .
C121 C 0.2107(9) 0.7803(7) 0.4828(5) 0.048(2) Uani 0.50 1 d P A 1
H12A H 0.1545 0.7885 0.4287 0.058 Uiso 0.50 1 calc PR A 1
H12B H 0.1650 0.7418 0.5153 0.058 Uiso 0.50 1 calc PR A 1
C131 C 0.3295(4) 0.7323(2) 0.4731(3) 0.0736(12) Uani 0.50 1 d P A 1
H13A H 0.3850 0.7239 0.5274 0.088 Uiso 0.50 1 calc PR A 1
H13B H 0.3057 0.6713 0.4504 0.088 Uiso 0.50 1 calc PR A 1
C141 C 0.5276(7) 0.7696(4) 0.4172(5) 0.0601(19) Uani 0.50 1 d PD A 1
H14A H 0.5335 0.7856 0.3612 0.072 Uiso 0.50 1 calc PR A 1
H14B H 0.5519 0.7050 0.4253 0.072 Uiso 0.50 1 calc PR A 1
C161 C 0.302(2) 0.8779(16) 0.6066(7) 0.050(4) Uani 0.50 1 d P A 1
H16A H 0.3065 0.9422 0.6214 0.075 Uiso 0.50 1 calc PR A 1
H16B H 0.3878 0.8530 0.6136 0.075 Uiso 0.50 1 calc PR A 1
H16C H 0.2547 0.8450 0.6415 0.075 Uiso 0.50 1 calc PR A 1
C171 C 0.1058(13) 0.9129(10) 0.5119(10) 0.057(3) Uani 0.50 1 d P A 1
H17A H 0.0544 0.8798 0.5439 0.086 Uiso 0.50 1 calc PR A 1
H17B H 0.0626 0.9122 0.4547 0.086 Uiso 0.50 1 calc PR A 1
H17C H 0.1169 0.9757 0.5310 0.086 Uiso 0.50 1 calc PR A 1
C181 C 0.6667(8) 0.7735(5) 0.5590(4) 0.063(2) Uani 0.50 1 d P A 1
H18A H 0.5884 0.7681 0.5808 0.075 Uiso 0.50 1 calc PR A 1
H18B H 0.6911 0.7114 0.5459 0.075 Uiso 0.50 1 calc PR A 1
C191 C 0.768(3) 0.809(2) 0.6233(13) 0.107(9) Uani 0.50 1 d P A 1
H19A H 0.8329 0.8379 0.5994 0.161 Uiso 0.50 1 calc PR A 1
H19B H 0.8058 0.7588 0.6584 0.161 Uiso 0.50 1 calc PR A 1
H19C H 0.7316 0.8533 0.6553 0.161 Uiso 0.50 1 calc PR A 1
C201 C 0.7364(8) 0.8430(5) 0.4380(5) 0.0549(19) Uani 0.50 1 d PD A 1
H20A H 0.8005 0.8813 0.4735 0.066 Uiso 0.50 1 calc PR A 1
H20B H 0.7038 0.8778 0.3878 0.066 Uiso 0.50 1 calc PR A 1
C211 C 0.8043(9) 0.7583(6) 0.4154(7) 0.089(3) Uani 0.50 1 d P A 1
H21A H 0.8368 0.7224 0.4642 0.134 Uiso 0.50 1 calc PR A 1
H21B H 0.8754 0.7766 0.3909 0.134 Uiso 0.50 1 calc PR A 1
H21C H 0.7440 0.7217 0.3766 0.134 Uiso 0.50 1 calc PR A 1
C221 C 0.3199(9) 0.7536(6) 0.3343(5) 0.058(2) Uani 0.50 1 d P A 1
H22A H 0.3418 0.7959 0.2947 0.087 Uiso 0.50 1 calc PR A 1
H22B H 0.2289 0.7588 0.3343 0.087 Uiso 0.50 1 calc PR A 1
H22C H 0.3388 0.6915 0.3199 0.087 Uiso 0.50 1 calc PR A 1
C122 C 0.2662(15) 0.7675(7) 0.5239(7) 0.119(6) Uani 0.50 1 d PD A 2
H12C H 0.3148 0.7537 0.5792 0.143 Uiso 0.50 1 calc PR A 2
H12D H 0.1844 0.7342 0.5168 0.143 Uiso 0.50 1 calc PR A 2
C132 C 0.3295(4) 0.7323(2) 0.4731(3) 0.0736(12) Uani 0.50 1 d PD A 2
H13C H 0.2665 0.6949 0.4357 0.088 Uiso 0.50 1 calc PR A 2
H13D H 0.3898 0.6890 0.5057 0.088 Uiso 0.50 1 calc PR A 2
C142 C 0.5404(5) 0.7518(3) 0.4780(3) 0.0282(11) Uani 0.50 1 d PD A 2
H14C H 0.5317 0.7396 0.5343 0.034 Uiso 0.50 1 calc PR A 2
H14D H 0.5734 0.6963 0.4568 0.034 Uiso 0.50 1 calc PR A 2
C162 C 0.289(3) 0.890(2) 0.6034(13) 0.099(9) Uani 0.50 1 d P A 2
H16D H 0.2475 0.8544 0.6394 0.148 Uiso 0.50 1 calc PR A 2
H16E H 0.2765 0.9549 0.6124 0.148 Uiso 0.50 1 calc PR A 2
H16F H 0.3804 0.8766 0.6150 0.148 Uiso 0.50 1 calc PR A 2
C172 C 0.1042(15) 0.8867(14) 0.5035(12) 0.150(10) Uani 0.50 1 d PD A 2
H17D H 0.0614 0.8487 0.5372 0.225 Uiso 0.50 1 calc PR A 2
H17E H 0.0694 0.8738 0.4462 0.225 Uiso 0.50 1 calc PR A 2
H17F H 0.0904 0.9508 0.5145 0.225 Uiso 0.50 1 calc PR A 2
C182 C 0.7601(6) 0.8088(4) 0.5415(4) 0.0413(14) Uani 0.50 1 d P A 2
H18C H 0.7948 0.7495 0.5292 0.050 Uiso 0.50 1 calc PR A 2
H18D H 0.8236 0.8560 0.5366 0.050 Uiso 0.50 1 calc PR A 2
C192 C 0.740(2) 0.8077(16) 0.6273(7) 0.066(5) Uani 0.50 1 d P A 2
H19D H 0.6887 0.8602 0.6359 0.099 Uiso 0.50 1 calc PR A 2
H19E H 0.8229 0.8103 0.6652 0.099 Uiso 0.50 1 calc PR A 2
H19F H 0.6959 0.7518 0.6365 0.099 Uiso 0.50 1 calc PR A 2
C202 C 0.6772(7) 0.8391(4) 0.3936(4) 0.0386(15) Uani 0.50 1 d P A 2
H20C H 0.6037 0.8613 0.3526 0.046 Uiso 0.50 1 calc PR A 2
H20D H 0.7437 0.8866 0.4005 0.046 Uiso 0.50 1 calc PR A 2
C212 C 0.7302(8) 0.7531(6) 0.3594(5) 0.062(2) Uani 0.50 1 d P A 2
H21D H 0.8033 0.7300 0.3991 0.093 Uiso 0.50 1 calc PR A 2
H21E H 0.7571 0.7685 0.3091 0.093 Uiso 0.50 1 calc PR A 2
H21F H 0.6636 0.7066 0.3484 0.093 Uiso 0.50 1 calc PR A 2
C222 C 0.3945(8) 0.7426(6) 0.3449(6) 0.062(3) Uani 0.50 1 d P A 2
H22D H 0.4605 0.7707 0.3209 0.093 Uiso 0.50 1 calc PR A 2
H22E H 0.3104 0.7557 0.3112 0.093 Uiso 0.50 1 calc PR A 2
H22F H 0.4078 0.6768 0.3481 0.093 Uiso 0.50 1 calc PR A 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 O3 2.3902(17) 3_676 ?
Sr1 O3 2.4454(19) . ?
Sr1 O2 2.4460(18) . ?
Sr1 O1 2.452(2) . ?
Sr1 N2 2.693(3) . ?
Sr1 N1 2.754(3) . ?
Sr1 Sr1 3.6659(12) 3_676 ?
O1 C1 1.260(3) . ?
O2 C3 1.261(3) . ?
C1 C2 1.405(4) . ?
C1 C4 1.544(4) . ?
C2 C3 1.404(4) . ?
C3 C5 1.552(4) . ?
C4 C7 1.518(5) . ?
C4 C8 1.530(4) . ?
C4 C6 1.533(5) . ?
C5 C10 1.528(4) . ?
C5 C9 1.531(4) . ?
C5 C11 1.534(4) . ?
O3 C15 1.399(3) . ?
O3 Sr1 2.3901(17) 3_676 ?
N1 C172 1.397(15) . ?
N1 C162 1.42(2) . ?
N1 C121 1.450(11) . ?
N1 C161 1.471(14) . ?
N1 C171 1.511(14) . ?
N1 C122 1.521(11) . ?
N2 C141 1.380(7) . ?
N2 C222 1.392(9) . ?
N2 C131 1.431(4) . ?
N2 C221 1.597(8) . ?
N2 C142 1.629(6) . ?
C15 C201 1.437(7) . ?
C15 C142 1.500(6) . ?
C15 C181 1.568(7) . ?
C15 C182 1.581(7) . ?
C15 C202 1.602(7) . ?
C15 C141 1.606(8) . ?
C121 C131 1.497(11) . ?
C181 C191 1.46(2) . ?
C201 C211 1.535(10) . ?
C182 C192 1.509(17) . ?
C202 C212 1.550(10) . ?

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
O3 Sr1 O3 81.41(6) 3_676 . ?
O3 Sr1 O2 113.30(6) 3_676 . ?
O3 Sr1 O2 98.41(6) . . ?
O3 Sr1 O1 121.33(7) 3_676 . ?
O3 Sr1 O1 157.05(7) . . ?
O2 Sr1 O1 70.94(6) . . ?
O3 Sr1 N2 141.51(8) 3_676 . ?
O3 Sr1 N2 66.75(7) . . ?
O2 Sr1 N2 92.99(7) . . ?
O1 Sr1 N2 92.96(8) . . ?
O3 Sr1 N1 96.89(7) 3_676 . ?
O3 Sr1 N1 96.20(8) . . ?
O2 Sr1 N1 148.03(8) . . ?
O1 Sr1 N1 84.81(8) . . ?
N2 Sr1 N1 67.14(8) . . ?
O3 Sr1 Sr1 41.27(4) 3_676 3_676 ?
O3 Sr1 Sr1 40.14(4) . 3_676 ?
O2 Sr1 Sr1 110.82(5) . 3_676 ?
O1 Sr1 Sr1 162.41(5) . 3_676 ?
N2 Sr1 Sr1 104.30(6) . 3_676 ?
N1 Sr1 Sr1 98.64(7) . 3_676 ?
C1 O1 Sr1 136.60(18) . . ?
C3 O2 Sr1 136.81(17) . . ?
O1 C1 C2 124.8(2) . . ?
O1 C1 C4 115.1(2) . . ?
C2 C1 C4 120.1(2) . . ?
C3 C2 C1 125.8(2) . . ?
O2 C3 C2 124.8(2) . . ?
O2 C3 C5 115.0(2) . . ?
C2 C3 C5 120.2(2) . . ?
C7 C4 C8 108.7(3) . . ?
C7 C4 C6 110.5(3) . . ?
C8 C4 C6 108.6(3) . . ?
C7 C4 C1 107.6(2) . . ?
C8 C4 C1 114.8(2) . . ?
C6 C4 C1 106.6(3) . . ?
C10 C5 C9 109.5(3) . . ?
C10 C5 C11 109.3(3) . . ?
C9 C5 C11 108.7(3) . . ?
C10 C5 C3 107.4(2) . . ?
C9 C5 C3 114.1(2) . . ?
C11 C5 C3 107.7(2) . . ?
C15 O3 Sr1 139.67(16) . 3_676 ?
C15 O3 Sr1 121.73(15) . . ?
Sr1 O3 Sr1 98.59(6) 3_676 . ?
C172 N1 C162 110.7(15) . . ?
C172 N1 C121 90.1(10) . . ?
C162 N1 C121 130.0(12) . . ?
C172 N1 C161 116.9(12) . . ?
C162 N1 C161 9(2) . . ?
C121 N1 C161 122.2(10) . . ?
C172 N1 C171 15.6(11) . . ?
C162 N1 C171 100.5(13) . . ?
C121 N1 C171 105.7(6) . . ?
C161 N1 C171 107.9(10) . . ?
C172 N1 C122 113.8(10) . . ?
C162 N1 C122 99.0(13) . . ?
C121 N1 C122 32.5(6) . . ?
C161 N1 C122 90.6(11) . . ?
C171 N1 C122 128.5(8) . . ?
C172 N1 Sr1 113.2(8) . . ?
C162 N1 Sr1 109.0(12) . . ?
C121 N1 Sr1 102.7(4) . . ?
C161 N1 Sr1 109.9(8) . . ?
C171 N1 Sr1 107.6(7) . . ?
C122 N1 Sr1 110.3(4) . . ?
C141 N2 C222 76.6(5) . . ?
C141 N2 C131 131.4(4) . . ?
C222 N2 C131 117.7(5) . . ?
C141 N2 C221 106.0(5) . . ?
C222 N2 C221 30.1(4) . . ?
C131 N2 C221 101.4(4) . . ?
C141 N2 C142 39.4(4) . . ?
C222 N2 C142 108.6(4) . . ?
C131 N2 C142 95.3(3) . . ?
C221 N2 C142 137.9(4) . . ?
C141 N2 Sr1 102.6(3) . . ?
C222 N2 Sr1 112.5(4) . . ?
C131 N2 Sr1 111.50(19) . . ?
C221 N2 Sr1 99.6(3) . . ?
C142 N2 Sr1 109.7(2) . . ?
O3 C15 C201 110.5(3) . . ?
O3 C15 C142 111.1(3) . . ?
C201 C15 C142 133.7(4) . . ?
O3 C15 C181 108.1(3) . . ?
C201 C15 C181 115.1(5) . . ?
C142 C15 C181 69.1(4) . . ?
O3 C15 C182 110.9(3) . . ?
C201 C15 C182 72.4(4) . . ?
C142 C15 C182 109.8(3) . . ?
C181 C15 C182 45.6(4) . . ?
O3 C15 C202 107.4(3) . . ?
C201 C15 C202 32.9(4) . . ?
C142 C15 C202 113.4(4) . . ?
C181 C15 C202 140.2(4) . . ?
C182 C15 C202 104.0(4) . . ?
O3 C15 C141 109.7(3) . . ?
C201 C15 C141 106.9(5) . . ?
C142 C15 C141 39.0(3) . . ?
C181 C15 C141 106.4(5) . . ?
C182 C15 C141 136.5(4) . . ?
C202 C15 C141 77.8(4) . . ?
N1 C121 C131 113.4(7) . . ?
N2 C131 C121 115.3(4) . . ?
N2 C141 C15 118.7(5) . . ?
C191 C181 C15 117.9(12) . . ?
C15 C201 C211 116.8(6) . . ?
C15 C142 N2 110.4(3) . . ?
C192 C182 C15 112.1(10) . . ?
C212 C202 C15 116.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 973486'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_[Sr(bdeaeamp)(tmhd)]2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H112 N6 O6 Sr2'
_chemical_formula_weight         1116.74

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Pc

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

_cell_length_a                   17.275(4)
_cell_length_b                   10.216(2)
_cell_length_c                   19.675(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.21(3)
_cell_angle_gamma                90.00
_cell_volume                     3191.3(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    21148
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5928
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_process_details   'Rigaku Rapid Auto'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28960
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.48
_reflns_number_total             13398
_reflns_number_gt                10590
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku Rapid Auto'
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX

_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)+(0.0279P)²+0.5542P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(5)
_refine_ls_number_reflns         13398
_refine_ls_number_parameters     676
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_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 0.574997(15) 0.31502(3) 0.680697(14) 0.02789(10) Uani 1 1 d . . .
Sr2 Sr 0.337970(16) 0.31929(3) 0.629710(15) 0.02904(10) Uani 1 1 d . . .
O1 O 0.69955(16) 0.4597(2) 0.73579(14) 0.0356(6) Uani 1 1 d . . .
O2 O 0.65734(16) 0.2507(2) 0.80800(14) 0.0362(6) Uani 1 1 d . . .
C1 C 0.7547(2) 0.4806(3) 0.7990(2) 0.0305(8) Uani 1 1 d . . .
C2 C 0.7678(2) 0.4016(3) 0.8612(2) 0.0331(8) Uani 1 1 d . . .
H2A H 0.8269 0.3712 0.8788 0.040 Uiso 1 1 calc R . .
H2B H 0.7652 0.4616 0.8998 0.040 Uiso 1 1 calc R . .
C3 C 0.7205(2) 0.2919(3) 0.8631(2) 0.0328(8) Uani 1 1 d . . .
C4 C 0.8125(2) 0.6010(3) 0.8084(2) 0.0393(9) Uani 1 1 d . . .
C5 C 0.7950(3) 0.6613(4) 0.7326(3) 0.0675(15) Uani 1 1 d . . .
H5A H 0.7361 0.6898 0.7100 0.101 Uiso 1 1 calc R . .
H5B H 0.8055 0.5960 0.7008 0.101 Uiso 1 1 calc R . .
H5C H 0.8321 0.7368 0.7384 0.101 Uiso 1 1 calc R . .
C6 C 0.9045(3) 0.5611(5) 0.8417(3) 0.0675(14) Uani 1 1 d . . .
H6A H 0.9398 0.6374 0.8438 0.101 Uiso 1 1 calc R . .
H6B H 0.9145 0.4930 0.8110 0.101 Uiso 1 1 calc R . .
H6C H 0.9186 0.5272 0.8918 0.101 Uiso 1 1 calc R . .
C7 C 0.7935(3) 0.7021(4) 0.8565(3) 0.0635(14) Uani 1 1 d . . .
H7A H 0.8079 0.6661 0.9061 0.095 Uiso 1 1 calc R . .
H7B H 0.7335 0.7243 0.8345 0.095 Uiso 1 1 calc R . .
H7C H 0.8270 0.7811 0.8597 0.095 Uiso 1 1 calc R . .
C8 C 0.7410(3) 0.2130(3) 0.9353(2) 0.0382(9) Uani 1 1 d . . .
C9 C 0.7510(3) 0.0689(4) 0.9185(3) 0.0603(13) Uani 1 1 d . . .
H9A H 0.7578 0.0154 0.9618 0.090 Uiso 1 1 calc R . .
H9B H 0.8007 0.0591 0.9067 0.090 Uiso 1 1 calc R . .
H9C H 0.7008 0.0402 0.8762 0.090 Uiso 1 1 calc R . .
C10 C 0.8219(3) 0.2562(5) 0.9992(2) 0.0614(13) Uani 1 1 d . . .
H10A H 0.8153 0.3461 1.0135 0.092 Uiso 1 1 calc R . .
H10B H 0.8691 0.2525 0.9836 0.092 Uiso 1 1 calc R . .
H10C H 0.8331 0.1978 1.0416 0.092 Uiso 1 1 calc R . .
C11 C 0.6663(3) 0.2277(5) 0.9570(3) 0.0615(13) Uani 1 1 d . . .
H11A H 0.6162 0.1893 0.9186 0.092 Uiso 1 1 calc R . .
H11B H 0.6563 0.3208 0.9625 0.092 Uiso 1 1 calc R . .
H11C H 0.6783 0.1826 1.0040 0.092 Uiso 1 1 calc R . .
O3 O 0.44695(16) 0.1846(2) 0.61970(14) 0.0339(6) Uani 1 1 d . . .
N1 N 0.6026(2) 0.0781(3) 0.61545(17) 0.0353(7) Uani 1 1 d . . .
N2 N 0.6025(2) 0.3585(3) 0.55423(16) 0.0355(7) Uani 1 1 d . . .
N3 N 0.8030(2) 0.1135(3) 0.68736(18) 0.0408(8) Uani 1 1 d . . .
C12 C 0.5194(3) 0.0111(3) 0.5872(2) 0.0390(9) Uani 1 1 d . . .
H12A H 0.5291 -0.0845 0.5926 0.047 Uiso 1 1 calc R . .
H12B H 0.4906 0.0299 0.5336 0.047 Uiso 1 1 calc R . .
C13 C 0.4596(2) 0.0494(3) 0.6252(2) 0.0350(8) Uani 1 1 d . . .
C14 C 0.6239(3) 0.1155(4) 0.5521(2) 0.0400(9) Uani 1 1 d . . .
H14A H 0.6109 0.0413 0.5170 0.048 Uiso 1 1 calc R . .
H14B H 0.6851 0.1328 0.5703 0.048 Uiso 1 1 calc R . .
C15 C 0.5761(3) 0.2362(4) 0.5116(2) 0.0396(9) Uani 1 1 d . . .
H15A H 0.5840 0.2458 0.4646 0.047 Uiso 1 1 calc R . .
H15B H 0.5152 0.2227 0.4989 0.047 Uiso 1 1 calc R . .
C16 C 0.6681(3) -0.0116(4) 0.6641(2) 0.0441(10) Uani 1 1 d . . .
H16A H 0.6838 -0.0728 0.6326 0.053 Uiso 1 1 calc R . .
H16B H 0.6434 -0.0642 0.6929 0.053 Uiso 1 1 calc R . .
C17 C 0.7483(3) 0.0538(4) 0.7181(2) 0.0483(11) Uani 1 1 d . . .
H17A H 0.7316 0.1221 0.7455 0.058 Uiso 1 1 calc R . .
H17B H 0.7812 -0.0127 0.7546 0.058 Uiso 1 1 calc R . .
C18 C 0.4960(3) 0.0085(4) 0.7063(2) 0.0460(11) Uani 1 1 d . . .
H18A H 0.5502 0.0523 0.7322 0.069 Uiso 1 1 calc R . .
H18B H 0.5043 -0.0866 0.7098 0.069 Uiso 1 1 calc R . .
H18C H 0.4569 0.0333 0.7291 0.069 Uiso 1 1 calc R . .
C19 C 0.3768(3) -0.0226(4) 0.5853(3) 0.0510(12) Uani 1 1 d . . .
H19A H 0.3383 -0.0036 0.6097 0.077 Uiso 1 1 calc R . .
H19B H 0.3874 -0.1170 0.5868 0.077 Uiso 1 1 calc R . .
H19C H 0.3514 0.0066 0.5337 0.077 Uiso 1 1 calc R . .
C20 C 0.5502(3) 0.4684(4) 0.5109(2) 0.0413(9) Uani 1 1 d . . .
H20A H 0.4914 0.4377 0.4854 0.050 Uiso 1 1 calc R . .
H20B H 0.5707 0.4946 0.4725 0.050 Uiso 1 1 calc R . .
C21 C 0.5511(3) 0.5866(4) 0.5573(3) 0.0539(11) Uani 1 1 d . . .
H21A H 0.5315 0.5614 0.5958 0.081 Uiso 1 1 calc R . .
H21B H 0.5139 0.6542 0.5258 0.081 Uiso 1 1 calc R . .
H21C H 0.6086 0.6210 0.5803 0.081 Uiso 1 1 calc R . .
C22 C 0.6937(3) 0.3850(4) 0.5759(2) 0.0406(9) Uani 1 1 d . . .
H22A H 0.7260 0.3213 0.6146 0.049 Uiso 1 1 calc R . .
H22B H 0.7061 0.4733 0.5984 0.049 Uiso 1 1 calc R . .
C23 C 0.7263(3) 0.3787(4) 0.5143(3) 0.0541(11) Uani 1 1 d . . .
H23A H 0.7226 0.2885 0.4964 0.081 Uiso 1 1 calc R . .
H23B H 0.7851 0.4077 0.5334 0.081 Uiso 1 1 calc R . .
H23C H 0.6921 0.4359 0.4735 0.081 Uiso 1 1 calc R . .
C24 C 0.8479(3) 0.0149(4) 0.6631(3) 0.0571(12) Uani 1 1 d . . .
H24A H 0.8065 -0.0473 0.6295 0.069 Uiso 1 1 calc R . .
H24B H 0.8855 -0.0351 0.7068 0.069 Uiso 1 1 calc R . .
C25 C 0.9001(3) 0.0725(5) 0.6235(3) 0.0769(17) Uani 1 1 d . . .
H25A H 0.8648 0.1306 0.5838 0.115 Uiso 1 1 calc R . .
H25B H 0.9219 0.0015 0.6025 0.115 Uiso 1 1 calc R . .
H25C H 0.9473 0.1223 0.6588 0.115 Uiso 1 1 calc R . .
C26 C 0.8588(3) 0.2135(4) 0.7368(2) 0.0517(11) Uani 1 1 d . . .
H26A H 0.8235 0.2769 0.7497 0.062 Uiso 1 1 calc R . .
H26B H 0.8866 0.2617 0.7089 0.062 Uiso 1 1 calc R . .
C27 C 0.9268(4) 0.1629(5) 0.8082(3) 0.0753(16) Uani 1 1 d . . .
H27A H 0.9003 0.1169 0.8372 0.113 Uiso 1 1 calc R . .
H27B H 0.9599 0.2367 0.8369 0.113 Uiso 1 1 calc R . .
H27C H 0.9638 0.1025 0.7965 0.113 Uiso 1 1 calc R . .
O4 O 0.29822(19) 0.2021(3) 0.71841(14) 0.0452(7) Uani 1 1 d . . .
O5 O 0.20488(17) 0.1983(2) 0.56510(14) 0.0406(6) Uani 1 1 d . . .
C28 C 0.2460(3) 0.1135(4) 0.7174(2) 0.0439(10) Uani 1 1 d . . .
C29 C 0.1847(3) 0.0625(4) 0.6537(2) 0.0427(10) Uani 1 1 d . . .
H29A H 0.1309 0.0709 0.6601 0.051 Uiso 1 1 calc R . .
H29B H 0.1965 -0.0325 0.6546 0.051 Uiso 1 1 calc R . .
C30 C 0.1678(3) 0.1043(4) 0.5808(2) 0.0379(9) Uani 1 1 d . . .
C31 C 0.2583(3) 0.0619(4) 0.7944(2) 0.0546(12) Uani 1 1 d . . .
C32 C 0.3450(4) -0.0009(6) 0.8295(3) 0.104(2) Uani 1 1 d . . .
H32A H 0.3477 -0.0770 0.8002 0.156 Uiso 1 1 calc R . .
H32B H 0.3551 -0.0288 0.8799 0.156 Uiso 1 1 calc R . .
H32C H 0.3881 0.0628 0.8310 0.156 Uiso 1 1 calc R . .
C33 C 0.2538(5) 0.1767(4) 0.8418(3) 0.099(3) Uani 1 1 d . . .
H33A H 0.2966 0.2417 0.8442 0.149 Uiso 1 1 calc R . .
H33B H 0.2642 0.1457 0.8917 0.149 Uiso 1 1 calc R . .
H33C H 0.1978 0.2167 0.8199 0.149 Uiso 1 1 calc R . .
C34 C 0.1950(4) -0.0431(5) 0.7940(3) 0.095(2) Uani 1 1 d . . .
H34A H 0.1384 -0.0047 0.7766 0.142 Uiso 1 1 calc R . .
H34B H 0.2104 -0.0770 0.8443 0.142 Uiso 1 1 calc R . .
H34C H 0.1954 -0.1147 0.7610 0.142 Uiso 1 1 calc R . .
C35 C 0.0993(3) 0.0372(4) 0.5144(2) 0.0410(9) Uani 1 1 d . . .
C36 C 0.1403(4) -0.0077(6) 0.4637(3) 0.0868(19) Uani 1 1 d . . .
H36A H 0.1525 0.0684 0.4392 0.130 Uiso 1 1 calc R . .
H36B H 0.1022 -0.0671 0.4264 0.130 Uiso 1 1 calc R . .
H36C H 0.1928 -0.0536 0.4925 0.130 Uiso 1 1 calc R . .
C37 C 0.0295(4) 0.1331(5) 0.4785(4) 0.108(3) Uani 1 1 d . . .
H37A H 0.0493 0.2034 0.4555 0.161 Uiso 1 1 calc R . .
H37B H 0.0117 0.1703 0.5160 0.161 Uiso 1 1 calc R . .
H37C H -0.0183 0.0884 0.4406 0.161 Uiso 1 1 calc R . .
C38 C 0.0610(3) -0.0866(5) 0.5346(3) 0.0725(15) Uani 1 1 d . . .
H38A H 0.0185 -0.1245 0.4896 0.109 Uiso 1 1 calc R . .
H38B H 0.0347 -0.0627 0.5688 0.109 Uiso 1 1 calc R . .
H38C H 0.1057 -0.1509 0.5583 0.109 Uiso 1 1 calc R . .
O6 O 0.46630(15) 0.4492(2) 0.69130(13) 0.0336(6) Uani 1 1 d . . .
N4 N 0.30688(19) 0.5685(3) 0.67842(17) 0.0365(7) Uani 1 1 d . A .
N5 N 0.2668(2) 0.4932(3) 0.51433(17) 0.0373(7) Uani 1 1 d . . .
N6 N 0.1079(3) 0.5373(5) 0.6552(3) 0.0940(18) Uani 1 1 d D . .
C39 C 0.4639(2) 0.5268(3) 0.7492(2) 0.0341(8) Uani 1 1 d . . .
C40 C 0.3923(2) 0.6255(4) 0.7182(2) 0.0401(9) Uani 1 1 d . . .
H40A H 0.3912 0.6797 0.7596 0.048 Uiso 1 1 calc R . .
H40B H 0.4047 0.6846 0.6839 0.048 Uiso 1 1 calc R . .
C41 C 0.2599(3) 0.6474(3) 0.6115(2) 0.0405(9) Uani 1 1 d . . .
H41A H 0.2666 0.7413 0.6249 0.049 Uiso 1 1 calc R . .
H41B H 0.1993 0.6258 0.5938 0.049 Uiso 1 1 calc R . .
C42 C 0.2893(2) 0.6241(3) 0.5492(2) 0.0374(9) Uani 1 1 d . . .
H42A H 0.2643 0.6920 0.5108 0.045 Uiso 1 1 calc R . .
H42B H 0.3513 0.6344 0.5688 0.045 Uiso 1 1 calc R . .
C43 C 0.2615(3) 0.5676(5) 0.7279(2) 0.0522(11) Uani 1 1 d . . .
H43A H 0.2443 0.6584 0.7327 0.063 Uiso 1 1 calc R A .
H43B H 0.3010 0.5389 0.7776 0.063 Uiso 1 1 calc R . .
C44 C 0.1853(3) 0.4825(5) 0.7044(3) 0.0671(15) Uani 1 1 d D A .
H44A H 0.1966 0.4034 0.6807 0.080 Uiso 1 1 calc R . .
H44B H 0.1778 0.4534 0.7494 0.080 Uiso 1 1 calc R . .
C45 C 0.5462(3) 0.6057(4) 0.7843(2) 0.0496(11) Uani 1 1 d . . .
H45A H 0.5940 0.5454 0.8041 0.074 Uiso 1 1 calc R . .
H45B H 0.5438 0.6602 0.8244 0.074 Uiso 1 1 calc R . .
H45C H 0.5531 0.6618 0.7467 0.074 Uiso 1 1 calc R . .
C46 C 0.4551(3) 0.4395(4) 0.8088(2) 0.0502(11) Uani 1 1 d . . .
H46A H 0.4039 0.3864 0.7871 0.075 Uiso 1 1 calc R . .
H46B H 0.4514 0.4942 0.8484 0.075 Uiso 1 1 calc R . .
H46C H 0.5042 0.3818 0.8293 0.075 Uiso 1 1 calc R . .
C47 C 0.3088(3) 0.4745(4) 0.4631(2) 0.0476(10) Uani 1 1 d . . .
H47A H 0.3687 0.4998 0.4885 0.057 Uiso 1 1 calc R . .
H47B H 0.2828 0.5343 0.4205 0.057 Uiso 1 1 calc R . .
C48 C 0.3046(4) 0.3362(4) 0.4342(3) 0.0622(13) Uani 1 1 d . . .
H48A H 0.3320 0.2763 0.4757 0.093 Uiso 1 1 calc R . .
H48B H 0.3335 0.3321 0.4003 0.093 Uiso 1 1 calc R . .
H48C H 0.2455 0.3105 0.4079 0.093 Uiso 1 1 calc R . .
C49 C 0.1749(3) 0.4741(4) 0.4777(2) 0.0449(10) Uani 1 1 d . . .
H49A H 0.1517 0.4727 0.5164 0.054 Uiso 1 1 calc R . .
H49B H 0.1645 0.3867 0.4540 0.054 Uiso 1 1 calc R . .
C50 C 0.1258(3) 0.5742(5) 0.4200(3) 0.0716(15) Uani 1 1 d . . .
H50A H 0.1320 0.6606 0.4431 0.107 Uiso 1 1 calc R . .
H50B H 0.0661 0.5497 0.3985 0.107 Uiso 1 1 calc R . .
H50C H 0.1476 0.5768 0.3809 0.107 Uiso 1 1 calc R . .
C51A C 0.0558(6) 0.4116(8) 0.6328(5) 0.062(3) Uani 0.517(8) 1 d PDU A 1
H51A H 0.0376 0.3856 0.6727 0.075 Uiso 0.517(8) 1 calc PR A 1
H51B H 0.0911 0.3404 0.6263 0.075 Uiso 0.517(8) 1 calc PR A 1
C52A C -0.0223(6) 0.4301(10) 0.5604(5) 0.070(3) Uani 0.517(8) 1 d PDU A 1
H52A H -0.0613 0.4915 0.5688 0.105 Uiso 0.517(8) 1 calc PR A 1
H52B H -0.0503 0.3456 0.5442 0.105 Uiso 0.517(8) 1 calc PR A 1
H52C H -0.0050 0.4651 0.5222 0.105 Uiso 0.517(8) 1 calc PR A 1
C53A C 0.0727(6) 0.6510(7) 0.6624(5) 0.054(3) Uani 0.517(8) 1 d PDU A 1
H53A H 0.0185 0.6653 0.6199 0.065 Uiso 0.517(8) 1 calc PR A 1
H53B H 0.1107 0.7254 0.6657 0.065 Uiso 0.517(8) 1 calc PR A 1
C54A C 0.0592(11) 0.6367(14) 0.7328(6) 0.084(4) Uani 0.517(8) 1 d PDU A 1
H54A H 0.0207 0.5635 0.7281 0.125 Uiso 0.517(8) 1 calc PR A 1
H54B H 0.0347 0.7176 0.7425 0.125 Uiso 0.517(8) 1 calc PR A 1
H54C H 0.1132 0.6197 0.7739 0.125 Uiso 0.517(8) 1 calc PR A 1
C51B C 0.0262(7) 0.5128(15) 0.5958(8) 0.124(6) Uani 0.483(8) 1 d PDU A 2
H51C H 0.0327 0.4991 0.5485 0.149 Uiso 0.483(8) 1 calc PR A 2
H51D H -0.0117 0.5884 0.5900 0.149 Uiso 0.483(8) 1 calc PR A 2
C52B C -0.0099(11) 0.3916(14) 0.6162(10) 0.112(5) Uani 0.483(8) 1 d PDU A 2
H52D H 0.0286 0.3179 0.6226 0.168 Uiso 0.483(8) 1 calc PR A 2
H52E H -0.0647 0.3714 0.5768 0.168 Uiso 0.483(8) 1 calc PR A 2
H52F H -0.0171 0.4070 0.6625 0.168 Uiso 0.483(8) 1 calc PR A 2
C53B C 0.0790(12) 0.6097(16) 0.7077(10) 0.126(7) Uani 0.483(8) 1 d PDU A 2
H53C H 0.1330 0.6390 0.7464 0.151 Uiso 0.483(8) 1 calc PR A 2
H53D H 0.0599 0.5374 0.7308 0.151 Uiso 0.483(8) 1 calc PR A 2
C54B C 0.0188(8) 0.7214(13) 0.7072(8) 0.091(4) Uani 0.483(8) 1 d PDU A 2
H54D H 0.0214 0.7911 0.6739 0.137 Uiso 0.483(8) 1 calc PR A 2
H54E H 0.0357 0.7565 0.7574 0.137 Uiso 0.483(8) 1 calc PR A 2
H54F H -0.0388 0.6877 0.6901 0.137 Uiso 0.483(8) 1 calc PR A 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 O6 2.399(2) . ?
Sr1 O2 2.433(3) . ?
Sr1 O3 2.453(2) . ?
Sr1 O1 2.480(3) . ?
Sr1 N2 2.747(3) . ?
Sr1 N1 2.866(3) . ?
Sr1 Sr2 3.8128(10) . ?
Sr2 O3 2.402(2) . ?
Sr2 O4 2.428(3) . ?
Sr2 O6 2.455(2) . ?
Sr2 O5 2.475(3) . ?
Sr2 N5 2.761(3) . ?
Sr2 N4 2.845(3) . ?
O1 C1 1.251(4) . ?
O2 C3 1.269(4) . ?
C1 C2 1.409(5) . ?
C1 C4 1.549(5) . ?
C2 C3 1.397(5) . ?
C3 C8 1.547(5) . ?
C4 C6 1.517(6) . ?
C4 C7 1.521(6) . ?
C4 C5 1.529(6) . ?
C8 C11 1.519(6) . ?
C8 C10 1.532(6) . ?
C8 C9 1.533(5) . ?
O3 C13 1.396(4) . ?
N1 C16 1.477(5) . ?
N1 C14 1.482(5) . ?
N1 C12 1.488(5) . ?
N2 C15 1.474(5) . ?
N2 C20 1.482(4) . ?
N2 C22 1.486(5) . ?
N3 C17 1.444(5) . ?
N3 C24 1.461(5) . ?
N3 C26 1.476(5) . ?
C12 C13 1.544(5) . ?
C13 C19 1.523(5) . ?
C13 C18 1.526(6) . ?
C14 C15 1.524(5) . ?
C16 C17 1.528(6) . ?
C20 C21 1.510(6) . ?
C22 C23 1.525(5) . ?
C24 C25 1.524(6) . ?
C26 C27 1.524(6) . ?
O4 C28 1.272(5) . ?
O5 C30 1.259(4) . ?
C28 C29 1.386(6) . ?
C28 C31 1.536(5) . ?
C29 C30 1.411(5) . ?
C30 C35 1.537(5) . ?
C31 C33 1.519(6) . ?
C31 C32 1.522(7) . ?
C31 C34 1.531(7) . ?
C35 C37 1.497(7) . ?
C35 C36 1.503(6) . ?
C35 C38 1.551(6) . ?
O6 C39 1.402(4) . ?
N4 C43 1.471(5) . ?
N4 C41 1.482(5) . ?
N4 C40 1.490(5) . ?
N5 C47 1.469(5) . ?
N5 C49 1.475(5) . ?
N5 C42 1.484(4) . ?
N6 C53A 1.344(7) . ?
N6 C44 1.421(4) . ?
N6 C51B 1.456(9) . ?
N6 C53B 1.507(9) . ?
N6 C51A 1.530(7) . ?
C39 C40 1.525(5) . ?
C39 C46 1.529(5) . ?
C39 C45 1.540(5) . ?
C41 C42 1.519(5) . ?
C43 C44 1.491(6) . ?
C47 C48 1.514(5) . ?
C49 C50 1.516(6) . ?
C51A C52A 1.538(8) . ?
C53A C54A 1.500(9) . ?
C51B C52B 1.511(9) . ?
C53B C54B 1.541(9) . ?

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
O6 Sr1 O2 102.99(9) . . ?
O6 Sr1 O3 76.52(8) . . ?
O2 Sr1 O3 113.94(8) . . ?
O6 Sr1 O1 101.27(8) . . ?
O2 Sr1 O1 69.90(8) . . ?
O3 Sr1 O1 175.83(8) . . ?
O6 Sr1 N2 114.02(9) . . ?
O2 Sr1 N2 137.43(9) . . ?
O3 Sr1 N2 95.13(9) . . ?
O1 Sr1 N2 82.49(9) . . ?
O6 Sr1 N1 142.69(9) . . ?
O2 Sr1 N1 95.75(9) . . ?
O3 Sr1 N1 66.39(8) . . ?
O1 Sr1 N1 115.48(9) . . ?
N2 Sr1 N1 67.19(9) . . ?
O6 Sr1 Sr2 38.76(6) . . ?
O2 Sr1 Sr2 113.92(7) . . ?
O3 Sr1 Sr2 37.76(5) . . ?
O1 Sr1 Sr2 139.90(6) . . ?
N2 Sr1 Sr2 108.12(7) . . ?
N1 Sr1 Sr2 104.05(6) . . ?
O3 Sr2 O4 103.26(9) . . ?
O3 Sr2 O6 76.43(8) . . ?
O4 Sr2 O6 111.59(9) . . ?
O3 Sr2 O5 105.75(9) . . ?
O4 Sr2 O5 69.78(9) . . ?
O6 Sr2 O5 177.22(8) . . ?
O3 Sr2 N5 114.26(9) . . ?
O4 Sr2 N5 138.39(10) . . ?
O6 Sr2 N5 94.65(9) . . ?
O5 Sr2 N5 82.89(9) . . ?
O3 Sr2 N4 142.97(8) . . ?
O4 Sr2 N4 93.14(9) . . ?
O6 Sr2 N4 66.65(8) . . ?
O5 Sr2 N4 111.06(9) . . ?
N5 Sr2 N4 67.60(9) . . ?
O3 Sr2 Sr1 38.71(6) . . ?
O4 Sr2 Sr1 112.57(7) . . ?
O6 Sr2 Sr1 37.72(5) . . ?
O5 Sr2 Sr1 144.43(7) . . ?
N5 Sr2 Sr1 107.94(7) . . ?
N4 Sr2 Sr1 104.32(6) . . ?
C1 O1 Sr1 136.5(2) . . ?
C3 O2 Sr1 138.4(2) . . ?
O1 C1 C2 124.4(3) . . ?
O1 C1 C4 117.2(3) . . ?
C2 C1 C4 118.5(3) . . ?
C3 C2 C1 126.0(3) . . ?
O2 C3 C2 123.9(3) . . ?
O2 C3 C8 114.9(3) . . ?
C2 C3 C8 121.2(3) . . ?
C6 C4 C7 111.1(4) . . ?
C6 C4 C5 107.5(4) . . ?
C7 C4 C5 109.0(4) . . ?
C6 C4 C1 110.7(3) . . ?
C7 C4 C1 109.1(3) . . ?
C5 C4 C1 109.5(3) . . ?
C11 C8 C10 110.0(4) . . ?
C11 C8 C9 109.6(4) . . ?
C10 C8 C9 108.1(4) . . ?
C11 C8 C3 107.1(3) . . ?
C10 C8 C3 114.1(3) . . ?
C9 C8 C3 107.9(3) . . ?
C13 O3 Sr2 131.7(2) . . ?
C13 O3 Sr1 114.6(2) . . ?
Sr2 O3 Sr1 103.52(8) . . ?
C16 N1 C14 108.9(3) . . ?
C16 N1 C12 109.7(3) . . ?
C14 N1 C12 109.1(3) . . ?
C16 N1 Sr1 117.0(2) . . ?
C14 N1 Sr1 107.4(2) . . ?
C12 N1 Sr1 104.41(19) . . ?
C15 N2 C20 109.4(3) . . ?
C15 N2 C22 111.9(3) . . ?
C20 N2 C22 111.4(3) . . ?
C15 N2 Sr1 104.7(2) . . ?
C20 N2 Sr1 111.1(2) . . ?
C22 N2 Sr1 108.2(2) . . ?
C17 N3 C24 111.4(3) . . ?
C17 N3 C26 112.4(3) . . ?
C24 N3 C26 113.5(3) . . ?
N1 C12 C13 115.7(3) . . ?
O3 C13 C19 110.5(3) . . ?
O3 C13 C18 109.8(3) . . ?
C19 C13 C18 108.8(3) . . ?
O3 C13 C12 109.1(3) . . ?
C19 C13 C12 107.5(3) . . ?
C18 C13 C12 111.0(3) . . ?
N1 C14 C15 112.7(3) . . ?
N2 C15 C14 113.9(3) . . ?
N1 C16 C17 115.6(3) . . ?
N3 C17 C16 117.2(4) . . ?
N2 C20 C21 113.5(3) . . ?
N2 C22 C23 116.5(3) . . ?
N3 C24 C25 113.5(4) . . ?
N3 C26 C27 116.0(4) . . ?
C28 O4 Sr2 137.7(3) . . ?
C30 O5 Sr2 135.6(3) . . ?
O4 C28 C29 124.5(4) . . ?
O4 C28 C31 114.0(4) . . ?
C29 C28 C31 121.5(4) . . ?
C28 C29 C30 125.7(4) . . ?
O5 C30 C29 124.0(4) . . ?
O5 C30 C35 115.3(4) . . ?
C29 C30 C35 120.7(3) . . ?
C33 C31 C32 109.0(5) . . ?
C33 C31 C34 109.5(4) . . ?
C32 C31 C34 106.3(4) . . ?
C33 C31 C28 108.6(3) . . ?
C32 C31 C28 108.8(4) . . ?
C34 C31 C28 114.5(4) . . ?
C37 C35 C36 113.0(5) . . ?
C37 C35 C30 108.5(3) . . ?
C36 C35 C30 107.1(3) . . ?
C37 C35 C38 108.0(4) . . ?
C36 C35 C38 106.3(4) . . ?
C30 C35 C38 114.1(4) . . ?
C39 O6 Sr1 132.0(2) . . ?
C39 O6 Sr2 113.4(2) . . ?
Sr1 O6 Sr2 103.53(8) . . ?
C43 N4 C41 110.1(3) . . ?
C43 N4 C40 109.3(3) . . ?
C41 N4 C40 109.7(3) . . ?
C43 N4 Sr2 116.0(2) . . ?
C41 N4 Sr2 107.3(2) . . ?
C40 N4 Sr2 104.34(19) . . ?
C47 N5 C49 112.1(3) . . ?
C47 N5 C42 108.9(3) . . ?
C49 N5 C42 112.4(3) . . ?
C47 N5 Sr2 107.5(2) . . ?
C49 N5 Sr2 111.2(2) . . ?
C42 N5 Sr2 104.4(2) . . ?
C53A N6 C44 127.7(6) . . ?
C53A N6 C51B 84.1(8) . . ?
C44 N6 C51B 146.5(8) . . ?
C53A N6 C53B 38.5(7) . . ?
C44 N6 C53B 101.8(8) . . ?
C51B N6 C53B 99.0(11) . . ?
C53A N6 C51A 121.1(6) . . ?
C44 N6 C51A 98.9(5) . . ?
C51B N6 C51A 49.5(6) . . ?
C53B N6 C51A 107.0(9) . . ?
O6 C39 C40 109.2(3) . . ?
O6 C39 C46 109.7(3) . . ?
C40 C39 C46 112.5(3) . . ?
O6 C39 C45 110.0(3) . . ?
C40 C39 C45 107.1(3) . . ?
C46 C39 C45 108.3(3) . . ?
N4 C40 C39 115.5(3) . . ?
N4 C41 C42 113.1(3) . . ?
N5 C42 C41 113.8(3) . . ?
N4 C43 C44 115.7(4) . . ?
N6 C44 C43 117.4(4) . . ?
N5 C47 C48 114.6(3) . . ?
N5 C49 C50 116.9(4) . . ?
N6 C51A C52A 111.4(7) . . ?
N6 C53A C54A 104.8(8) . . ?
N6 C51B C52B 107.4(11) . . ?
N6 C53B C54B 139.9(15) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.061
_database_code_depnum_ccdc_archive 'CCDC 973487'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_[Sr(bdmadmaeh)(tmhd)]2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H106 N6 O6 Sr2'
_chemical_formula_weight         1086.67

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.915(3)
_cell_length_b                   14.502(3)
_cell_length_c                   16.512(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.99(3)
_cell_angle_gamma                90.00
_cell_volume                     3045.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18474
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5719
_exptl_absorpt_correction_T_max  0.6621
_exptl_absorpt_process_details   'Rigaku Rapid Auto'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29024
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6938
_reflns_number_gt                4609
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku Rapid Auto'
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX

_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)+(0.0395P)²+5.9850P] 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         6938
_refine_ls_number_parameters     386
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1429
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.49071(3) 0.37742(3) 0.03202(2) 0.03420(13) Uani 1 1 d . . .
O1 O 0.4900(2) 0.2586(2) 0.13702(17) 0.0407(7) Uani 1 1 d . . .
O2 O 0.3115(2) 0.3616(2) 0.06152(16) 0.0388(6) Uani 1 1 d . . .
C1 C 0.4267(3) 0.2330(3) 0.1837(2) 0.0369(9) Uani 1 1 d . . .
C2 C 0.3206(3) 0.2588(3) 0.1729(2) 0.0384(9) Uani 1 1 d . . .
H2 H 0.2801 0.2334 0.2102 0.046 Uiso 1 1 calc R . .
C3 C 0.2687(3) 0.3182(3) 0.1126(2) 0.0336(8) Uani 1 1 d . . .
C4 C 0.4741(3) 0.1687(3) 0.2545(3) 0.0463(10) Uani 1 1 d . . .
C5 C 0.5751(4) 0.2133(4) 0.3005(3) 0.0575(13) Uani 1 1 d . . .
H5A H 0.6233 0.2251 0.2619 0.086 Uiso 1 1 calc R . .
H5B H 0.6087 0.1717 0.3440 0.086 Uiso 1 1 calc R . .
H5C H 0.5578 0.2717 0.3250 0.086 Uiso 1 1 calc R . .
C6 C 0.4022(4) 0.1499(4) 0.3177(3) 0.0691(16) Uani 1 1 d . . .
H6A H 0.3810 0.2085 0.3393 0.104 Uiso 1 1 calc R . .
H6B H 0.4402 0.1127 0.3629 0.104 Uiso 1 1 calc R . .
H6C H 0.3396 0.1163 0.2911 0.104 Uiso 1 1 calc R . .
C7 C 0.5021(5) 0.0778(4) 0.2168(4) 0.0802(18) Uani 1 1 d . . .
H7A H 0.4381 0.0492 0.1866 0.120 Uiso 1 1 calc R . .
H7B H 0.5348 0.0361 0.2606 0.120 Uiso 1 1 calc R . .
H7C H 0.5513 0.0896 0.1790 0.120 Uiso 1 1 calc R . .
C8 C 0.1480(3) 0.3307(3) 0.1055(2) 0.0371(9) Uani 1 1 d . . .
C9 C 0.0958(4) 0.2512(4) 0.0555(4) 0.0819(19) Uani 1 1 d . . .
H9A H 0.0194 0.2602 0.0453 0.123 Uiso 1 1 calc R . .
H9B H 0.1130 0.1935 0.0857 0.123 Uiso 1 1 calc R . .
H9C H 0.1210 0.2482 0.0029 0.123 Uiso 1 1 calc R . .
C10 C 0.1134(4) 0.4183(4) 0.0587(4) 0.0789(19) Uani 1 1 d . . .
H10A H 0.1352 0.4163 0.0048 0.118 Uiso 1 1 calc R . .
H10B H 0.1458 0.4716 0.0897 0.118 Uiso 1 1 calc R . .
H10C H 0.0367 0.4237 0.0513 0.118 Uiso 1 1 calc R . .
C11 C 0.1133(4) 0.3350(7) 0.1884(4) 0.106(3) Uani 1 1 d . . .
H11A H 0.0382 0.3496 0.1807 0.160 Uiso 1 1 calc R . .
H11B H 0.1534 0.3828 0.2222 0.160 Uiso 1 1 calc R . .
H11C H 0.1259 0.2752 0.2160 0.160 Uiso 1 1 calc R . .
O3 O 0.5337(2) 0.5317(2) 0.09062(15) 0.0388(6) Uani 1 1 d . . .
N1 N 0.7077(3) 0.3511(3) 0.0612(2) 0.0512(10) Uani 1 1 d D . .
N2 N 0.5571(3) 0.7625(3) 0.0826(3) 0.0662(12) Uani 1 1 d D . .
N3 N 0.3670(3) 0.4939(3) 0.4182(2) 0.0524(10) Uani 1 1 d . . .
C12 C 0.5591(3) 0.5440(3) 0.1761(2) 0.0476(11) Uani 1 1 d D . .
C131 C 0.6385(7) 0.4593(7) 0.2066(5) 0.044(2) Uani 0.549(9) 1 d PD A 1
H13A H 0.6495 0.4577 0.2675 0.053 Uiso 0.549(9) 1 calc PR A 1
H13B H 0.6026 0.4012 0.1866 0.053 Uiso 0.549(9) 1 calc PR A 1
C141 C 0.7439(10) 0.4595(11) 0.1814(11) 0.087(5) Uani 0.549(9) 1 d PD A 1
H14A H 0.7668 0.5247 0.1816 0.104 Uiso 0.549(9) 1 calc PR A 1
H14B H 0.7927 0.4280 0.2256 0.104 Uiso 0.549(9) 1 calc PR A 1
C151 C 0.7605(14) 0.4225(19) 0.1092(14) 0.221(18) Uani 0.549(9) 1 d PD A 1
H15A H 0.8351 0.4031 0.1199 0.265 Uiso 0.549(9) 1 calc PR A 1
H15B H 0.7571 0.4757 0.0712 0.265 Uiso 0.549(9) 1 calc PR A 1
C161 C 0.736(2) 0.256(2) 0.0892(18) 0.158(13) Uani 0.549(9) 1 d P A 1
H16A H 0.8127 0.2486 0.0952 0.237 Uiso 0.549(9) 1 calc PR A 1
H16B H 0.7011 0.2123 0.0487 0.237 Uiso 0.549(9) 1 calc PR A 1
H16C H 0.7144 0.2457 0.1423 0.237 Uiso 0.549(9) 1 calc PR A 1
C132 C 0.6678(8) 0.5264(8) 0.2195(6) 0.049(3) Uani 0.451(9) 1 d PD A 2
H13C H 0.6706 0.5291 0.2798 0.059 Uiso 0.451(9) 1 calc PR A 2
H13D H 0.7164 0.5733 0.2040 0.059 Uiso 0.451(9) 1 calc PR A 2
C142 C 0.6990(14) 0.4308(8) 0.1943(7) 0.062(5) Uani 0.451(9) 1 d PD A 2
H14C H 0.6368 0.3897 0.1865 0.074 Uiso 0.451(9) 1 calc PR A 2
H14D H 0.7525 0.4044 0.2384 0.074 Uiso 0.451(9) 1 calc PR A 2
C152 C 0.7443(10) 0.4363(7) 0.1127(8) 0.046(4) Uani 0.451(9) 1 d PD A 2
H15C H 0.7188 0.4929 0.0821 0.055 Uiso 0.451(9) 1 calc PR A 2
H15D H 0.8220 0.4384 0.1250 0.055 Uiso 0.451(9) 1 calc PR A 2
C162 C 0.7518(14) 0.2699(10) 0.1029(13) 0.037(3) Uani 0.451(9) 1 d P A 2
H16D H 0.8287 0.2732 0.1108 0.056 Uiso 0.451(9) 1 calc PR A 2
H16E H 0.7274 0.2154 0.0699 0.056 Uiso 0.451(9) 1 calc PR A 2
H16F H 0.7295 0.2655 0.1566 0.056 Uiso 0.451(9) 1 calc PR A 2
C17 C 0.7396(4) 0.3623(4) -0.0181(3) 0.0701(16) Uani 1 1 d . A .
H17A H 0.8165 0.3611 -0.0112 0.105 Uiso 1 1 calc R . .
H17B H 0.7135 0.4214 -0.0422 0.105 Uiso 1 1 calc R . .
H17C H 0.7103 0.3119 -0.0546 0.105 Uiso 1 1 calc R . .
C181 C 0.6168(7) 0.6287(6) 0.1969(5) 0.047(2) Uani 0.549(9) 1 d PD A 1
H18A H 0.6791 0.6297 0.1694 0.057 Uiso 0.549(9) 1 calc PR A 1
H18B H 0.6420 0.6307 0.2570 0.057 Uiso 0.549(9) 1 calc PR A 1
C191 C 0.5485(9) 0.7156(7) 0.1706(5) 0.053(3) Uani 0.549(9) 1 d PD A 1
H19A H 0.5671 0.7631 0.2138 0.064 Uiso 0.549(9) 1 calc PR A 1
H19B H 0.4740 0.6988 0.1698 0.064 Uiso 0.549(9) 1 calc PR A 1
C201 C 0.6615(7) 0.7836(8) 0.0797(7) 0.058(3) Uani 0.549(9) 1 d PD A 1
H20A H 0.6893 0.8245 0.1256 0.087 Uiso 0.549(9) 1 calc PR A 1
H20B H 0.6657 0.8146 0.0276 0.087 Uiso 0.549(9) 1 calc PR A 1
H20C H 0.7030 0.7267 0.0838 0.087 Uiso 0.549(9) 1 calc PR A 1
C211 C 0.4736(13) 0.8306(12) 0.0620(11) 0.085(6) Uani 0.549(9) 1 d PD A 1
H21A H 0.4067 0.8039 0.0705 0.127 Uiso 0.549(9) 1 calc PR A 1
H21B H 0.4684 0.8488 0.0042 0.127 Uiso 0.549(9) 1 calc PR A 1
H21C H 0.4897 0.8849 0.0972 0.127 Uiso 0.549(9) 1 calc PR A 1
C182 C 0.5488(11) 0.6582(9) 0.1933(6) 0.056(4) Uani 0.451(9) 1 d PD A 2
H18C H 0.4739 0.6751 0.1763 0.067 Uiso 0.451(9) 1 calc PR A 2
H18D H 0.5662 0.6678 0.2535 0.067 Uiso 0.451(9) 1 calc PR A 2
C192 C 0.6127(10) 0.7263(7) 0.1538(7) 0.055(3) Uani 0.451(9) 1 d PD A 2
H19C H 0.6358 0.7769 0.1929 0.066 Uiso 0.451(9) 1 calc PR A 2
H19D H 0.6764 0.6951 0.1414 0.066 Uiso 0.451(9) 1 calc PR A 2
C202 C 0.6364(10) 0.8277(9) 0.0435(8) 0.058(3) Uani 0.451(9) 1 d PD A 2
H20D H 0.6722 0.8697 0.0857 0.087 Uiso 0.451(9) 1 calc PR A 2
H20E H 0.5966 0.8636 -0.0018 0.087 Uiso 0.451(9) 1 calc PR A 2
H20F H 0.6886 0.7895 0.0226 0.087 Uiso 0.451(9) 1 calc PR A 2
C212 C 0.4920(14) 0.8405(11) 0.1010(12) 0.076(6) Uani 0.451(9) 1 d PD A 2
H21D H 0.4279 0.8171 0.1180 0.114 Uiso 0.451(9) 1 calc PR A 2
H21E H 0.4732 0.8789 0.0518 0.114 Uiso 0.451(9) 1 calc PR A 2
H21F H 0.5317 0.8776 0.1455 0.114 Uiso 0.451(9) 1 calc PR A 2
C23 C 0.4649(3) 0.5133(4) 0.2141(2) 0.0482(11) Uani 1 1 d . A .
H23A H 0.4043 0.5520 0.1896 0.058 Uiso 1 1 calc R . .
H23B H 0.4479 0.4492 0.1958 0.058 Uiso 1 1 calc R . .
C24 C 0.4707(4) 0.5156(4) 0.3061(3) 0.0497(11) Uani 1 1 d . . .
H24A H 0.4957 0.5770 0.3272 0.060 Uiso 1 1 calc R A .
H24B H 0.5223 0.4691 0.3318 0.060 Uiso 1 1 calc R . .
C25 C 0.3644(4) 0.4959(4) 0.3303(3) 0.0549(12) Uani 1 1 d . A .
H25A H 0.3138 0.5437 0.3058 0.066 Uiso 1 1 calc R . .
H25B H 0.3384 0.4356 0.3068 0.066 Uiso 1 1 calc R . .
C26 C 0.4148(5) 0.4089(4) 0.4543(3) 0.0685(15) Uani 1 1 d . . .
H26A H 0.3724 0.3561 0.4313 0.103 Uiso 1 1 calc R . .
H26B H 0.4182 0.4106 0.5140 0.103 Uiso 1 1 calc R . .
H26C H 0.4860 0.4031 0.4419 0.103 Uiso 1 1 calc R . .
C27 C 0.2635(5) 0.5043(5) 0.4376(4) 0.0802(18) Uani 1 1 d . . .
H27A H 0.2330 0.5626 0.4148 0.120 Uiso 1 1 calc R . .
H27B H 0.2678 0.5046 0.4974 0.120 Uiso 1 1 calc R . .
H27C H 0.2191 0.4529 0.4138 0.120 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O3 2.390(3) 3_665 ?
Sr1 O1 2.445(3) . ?
Sr1 O2 2.457(3) . ?
Sr1 O3 2.463(3) . ?
Sr1 N2 2.771(4) 3_665 ?
Sr1 N1 2.787(4) . ?
Sr1 C201 3.386(9) 3_665 ?
Sr1 Sr1 3.7287(10) 3_665 ?
O1 C1 1.272(5) . ?
O2 C3 1.255(4) . ?
C1 C2 1.402(5) . ?
C1 C4 1.537(6) . ?
C2 C3 1.397(5) . ?
C3 C8 1.552(5) . ?
C4 C7 1.529(7) . ?
C4 C5 1.534(6) . ?
C4 C6 1.536(7) . ?
C8 C9 1.509(7) . ?
C8 C11 1.513(7) . ?
C8 C10 1.514(7) . ?
O3 C12 1.403(5) . ?
O3 Sr1 2.390(3) 3_665 ?
N1 C151 1.406(15) . ?
N1 C162 1.43(2) . ?
N1 C17 1.449(6) . ?
N1 C161 1.47(3) . ?
N1 C152 1.528(12) . ?
N2 C192 1.371(10) . ?
N2 C201 1.392(9) . ?
N2 C211 1.458(13) . ?
N2 C212 1.472(15) . ?
N2 C202 1.610(11) . ?
N2 C191 1.625(10) . ?
N2 Sr1 2.771(4) 3_665 ?
N3 C27 1.436(7) . ?
N3 C25 1.446(6) . ?
N3 C26 1.458(6) . ?
C12 C181 1.448(9) . ?
C12 C132 1.483(10) . ?
C12 C23 1.529(6) . ?
C12 C131 1.623(10) . ?
C12 C182 1.690(13) . ?
C131 C141 1.492(13) . ?
C141 C151 1.357(16) . ?
C132 C142 1.522(14) . ?
C142 C152 1.561(15) . ?
C181 C191 1.556(12) . ?
C182 C192 1.507(13) . ?
C23 C24 1.509(6) . ?
C24 C25 1.523(6) . ?

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
O3 Sr1 O1 166.60(10) 3_665 . ?
O3 Sr1 O2 103.26(9) 3_665 . ?
O1 Sr1 O2 70.97(9) . . ?
O3 Sr1 O3 79.61(9) 3_665 . ?
O1 Sr1 O3 112.95(9) . . ?
O2 Sr1 O3 99.36(9) . . ?
O3 Sr1 N2 81.01(12) 3_665 3_665 ?
O1 Sr1 N2 86.61(12) . 3_665 ?
O2 Sr1 N2 87.78(11) . 3_665 ?
O3 Sr1 N2 160.41(12) . 3_665 ?
O3 Sr1 N1 101.70(11) 3_665 . ?
O1 Sr1 N1 84.73(11) . . ?
O2 Sr1 N1 155.03(10) . . ?
O3 Sr1 N1 84.57(11) . . ?
N2 Sr1 N1 96.67(12) 3_665 . ?
O3 Sr1 C201 86.6(2) 3_665 3_665 ?
O1 Sr1 C201 80.0(2) . 3_665 ?
O2 Sr1 C201 64.27(17) . 3_665 ?
O3 Sr1 C201 155.6(2) . 3_665 ?
N2 Sr1 C201 23.53(17) 3_665 3_665 ?
N1 Sr1 C201 118.1(2) . 3_665 ?
O3 Sr1 Sr1 40.52(7) 3_665 3_665 ?
O1 Sr1 Sr1 151.78(7) . 3_665 ?
O2 Sr1 Sr1 104.74(7) . 3_665 ?
O3 Sr1 Sr1 39.09(6) . 3_665 ?
N2 Sr1 Sr1 121.47(10) 3_665 3_665 ?
N1 Sr1 Sr1 93.87(9) . 3_665 ?
C201 Sr1 Sr1 124.3(2) 3_665 3_665 ?
C1 O1 Sr1 135.8(3) . . ?
C3 O2 Sr1 136.1(2) . . ?
O1 C1 C2 124.2(4) . . ?
O1 C1 C4 115.2(3) . . ?
C2 C1 C4 120.6(4) . . ?
C3 C2 C1 126.4(4) . . ?
O2 C3 C2 125.1(3) . . ?
O2 C3 C8 116.4(3) . . ?
C2 C3 C8 118.5(3) . . ?
C7 C4 C5 108.9(4) . . ?
C7 C4 C6 109.6(4) . . ?
C5 C4 C6 107.5(4) . . ?
C7 C4 C1 107.7(4) . . ?
C5 C4 C1 108.2(4) . . ?
C6 C4 C1 114.7(4) . . ?
C9 C8 C11 110.6(5) . . ?
C9 C8 C10 107.3(4) . . ?
C11 C8 C10 108.7(5) . . ?
C9 C8 C3 107.4(4) . . ?
C11 C8 C3 112.8(4) . . ?
C10 C8 C3 109.9(3) . . ?
C12 O3 Sr1 139.1(3) . 3_665 ?
C12 O3 Sr1 120.5(3) . . ?
Sr1 O3 Sr1 100.39(9) 3_665 . ?
C151 N1 C162 102.8(15) . . ?
C151 N1 C17 103.9(11) . . ?
C162 N1 C17 112.1(9) . . ?
C151 N1 C161 116.0(16) . . ?
C162 N1 C161 13.2(15) . . ?
C17 N1 C161 107.0(12) . . ?
C151 N1 C152 10.9(11) . . ?
C162 N1 C152 109.8(7) . . ?
C17 N1 C152 107.7(6) . . ?
C161 N1 C152 122.8(13) . . ?
C151 N1 Sr1 111.8(9) . . ?
C162 N1 Sr1 120.0(8) . . ?
C17 N1 Sr1 105.2(3) . . ?
C161 N1 Sr1 111.8(10) . . ?
C152 N1 Sr1 100.9(5) . . ?
C192 N2 C201 75.3(7) . . ?
C192 N2 C211 135.8(10) . . ?
C201 N2 C211 121.6(11) . . ?
C192 N2 C212 110.6(9) . . ?
C201 N2 C212 115.4(10) . . ?
C211 N2 C212 26.2(8) . . ?
C192 N2 C202 107.1(8) . . ?
C201 N2 C202 33.8(5) . . ?
C211 N2 C202 90.2(11) . . ?
C212 N2 C202 93.3(10) . . ?
C192 N2 C191 35.0(6) . . ?
C201 N2 C191 109.9(7) . . ?
C211 N2 C191 109.3(10) . . ?
C212 N2 C191 90.4(8) . . ?
C202 N2 C191 138.7(7) . . ?
C192 N2 Sr1 109.0(6) . 3_665 ?
C201 N2 Sr1 103.9(5) . 3_665 ?
C211 N2 Sr1 105.6(6) . 3_665 ?
C212 N2 Sr1 129.5(8) . 3_665 ?
C202 N2 Sr1 103.7(5) . 3_665 ?
C191 N2 Sr1 105.3(4) . 3_665 ?
C27 N3 C25 111.2(4) . . ?
C27 N3 C26 110.0(4) . . ?
C25 N3 C26 111.2(4) . . ?
O3 C12 C181 111.5(5) . . ?
O3 C12 C132 120.1(5) . . ?
C181 C12 C132 68.1(6) . . ?
O3 C12 C23 108.2(3) . . ?
C181 C12 C23 124.2(5) . . ?
C132 C12 C23 120.3(5) . . ?
O3 C12 C131 104.0(5) . . ?
C181 C12 C131 107.3(5) . . ?
C132 C12 C131 39.3(5) . . ?
C23 C12 C131 99.0(4) . . ?
O3 C12 C182 106.4(5) . . ?
C181 C12 C182 34.9(5) . . ?
C132 C12 C182 100.5(7) . . ?
C23 C12 C182 97.1(5) . . ?
C131 C12 C182 138.9(6) . . ?
C141 C131 C12 118.0(9) . . ?
C151 C141 C131 122.4(14) . . ?
C141 C151 N1 130.6(17) . . ?
C12 C132 C142 107.3(10) . . ?
C132 C142 C152 110.2(10) . . ?
N1 C152 C142 108.2(9) . . ?
C12 C181 C191 112.2(8) . . ?
C181 C191 N2 117.7(7) . . ?
C192 C182 C12 120.3(10) . . ?
N2 C192 C182 112.1(10) . . ?
C24 C23 C12 120.2(4) . . ?
C23 C24 C25 111.7(4) . . ?
N3 C25 C24 113.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.966
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.118
_database_code_depnum_ccdc_archive 'CCDC 973488'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_[Sr(bdmadmaph)(tmhd)]2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H110 N6 O6 Sr2'
_chemical_formula_weight         1114.72

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   29.008(6)
_cell_length_b                   11.542(2)
_cell_length_c                   19.150(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.86(3)
_cell_angle_gamma                90.00
_cell_volume                     6389(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14403
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_T_max  0.7364
_exptl_absorpt_process_details   'Rigaku Rapid Auto'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60438
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.45
_reflns_number_total             14403
_reflns_number_gt                9012
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku Rapid Auto'
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX

_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)+(0.0415P)²+3.9340P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00046(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14403
_refine_ls_number_parameters     664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.191072(10) 0.41679(3) 0.325835(15) 0.02659(9) Uani 1 1 d . A .
Sr2 Sr 0.297455(10) 0.60142(3) 0.339125(16) 0.02848(10) Uani 1 1 d . . .
O1 O 0.25776(7) 0.4671(2) 0.40760(11) 0.0293(5) Uani 1 1 d . A .
N1 N 0.13829(9) 0.5094(3) 0.42154(15) 0.0336(7) Uani 1 1 d . . .
N2 N 0.41976(10) 0.2222(3) 0.43636(17) 0.0429(8) Uani 1 1 d . . .
N3 N 0.36187(10) 0.5512(3) 0.70011(15) 0.0391(8) Uani 1 1 d . . .
C1 C 0.16723(13) 0.5653(3) 0.47920(19) 0.0427(10) Uani 1 1 d . A .
H1A H 0.1475 0.6188 0.5040 0.051 Uiso 1 1 calc R . .
H1B H 0.1912 0.6125 0.4586 0.051 Uiso 1 1 calc R . .
C2 C 0.19100(12) 0.4837(3) 0.53229(18) 0.0394(9) Uani 1 1 d . . .
H2A H 0.1666 0.4461 0.5575 0.047 Uiso 1 1 calc R A .
H2B H 0.2097 0.5316 0.5670 0.047 Uiso 1 1 calc R . .
C3 C 0.22235(11) 0.3883(3) 0.50845(17) 0.0329(8) Uani 1 1 d . A .
H3A H 0.2038 0.3404 0.4736 0.039 Uiso 1 1 calc R . .
H3B H 0.2309 0.3380 0.5494 0.039 Uiso 1 1 calc R . .
C4 C 0.26771(11) 0.4226(3) 0.47599(16) 0.0285(7) Uani 1 1 d . . .
C5 C 0.29469(12) 0.5161(3) 0.52017(16) 0.0306(8) Uani 1 1 d . A .
H5A H 0.3219 0.5387 0.4954 0.037 Uiso 1 1 calc R . .
H5B H 0.2746 0.5853 0.5218 0.037 Uiso 1 1 calc R . .
C6 C 0.31171(12) 0.4839(3) 0.59567(17) 0.0355(9) Uani 1 1 d . . .
H6A H 0.2849 0.4789 0.6243 0.043 Uiso 1 1 calc R A .
H6B H 0.3268 0.4069 0.5961 0.043 Uiso 1 1 calc R . .
C7 C 0.34563(12) 0.5724(3) 0.62729(17) 0.0354(8) Uani 1 1 d . A .
H7A H 0.3727 0.5745 0.5991 0.042 Uiso 1 1 calc R . .
H7B H 0.3308 0.6497 0.6239 0.042 Uiso 1 1 calc R . .
C8 C 0.29688(11) 0.3113(3) 0.47242(18) 0.0315(8) Uani 1 1 d . A .
H8A H 0.2994 0.2746 0.5193 0.038 Uiso 1 1 calc R . .
H8B H 0.2800 0.2567 0.4395 0.038 Uiso 1 1 calc R . .
C9 C 0.34560(12) 0.3277(3) 0.44948(19) 0.0371(9) Uani 1 1 d . . .
H9A H 0.3438 0.3709 0.4047 0.045 Uiso 1 1 calc R A .
H9B H 0.3640 0.3745 0.4850 0.045 Uiso 1 1 calc R . .
C10 C 0.36979(12) 0.2128(3) 0.44017(19) 0.0375(9) Uani 1 1 d . A .
H10A H 0.3638 0.1615 0.4799 0.045 Uiso 1 1 calc R . .
H10B H 0.3560 0.1757 0.3967 0.045 Uiso 1 1 calc R . .
C11 C 0.11689(15) 0.6021(4) 0.3773(2) 0.0565(12) Uani 1 1 d . A .
H11A H 0.0997 0.5679 0.3361 0.085 Uiso 1 1 calc R . .
H11B H 0.1410 0.6534 0.3621 0.085 Uiso 1 1 calc R . .
H11C H 0.0957 0.6467 0.4041 0.085 Uiso 1 1 calc R . .
C12 C 0.10206(14) 0.4357(4) 0.4457(2) 0.0572(12) Uani 1 1 d . A .
H12A H 0.1161 0.3679 0.4698 0.086 Uiso 1 1 calc R . .
H12B H 0.0814 0.4103 0.4055 0.086 Uiso 1 1 calc R . .
H12C H 0.0843 0.4794 0.4781 0.086 Uiso 1 1 calc R . .
C13 C 0.43075(15) 0.2872(4) 0.3751(3) 0.0639(13) Uani 1 1 d . . .
H13A H 0.4157 0.2510 0.3328 0.096 Uiso 1 1 calc R . .
H13B H 0.4643 0.2875 0.3723 0.096 Uiso 1 1 calc R . .
H13C H 0.4197 0.3670 0.3787 0.096 Uiso 1 1 calc R . .
C14 C 0.43990(15) 0.1069(4) 0.4347(2) 0.0573(12) Uani 1 1 d . . .
H14A H 0.4320 0.0630 0.4758 0.086 Uiso 1 1 calc R . .
H14B H 0.4736 0.1133 0.4351 0.086 Uiso 1 1 calc R . .
H14C H 0.4277 0.0668 0.3919 0.086 Uiso 1 1 calc R . .
C15 C 0.38921(15) 0.6498(4) 0.7278(2) 0.0592(13) Uani 1 1 d . . .
H15A H 0.3996 0.6357 0.7771 0.089 Uiso 1 1 calc R . .
H15B H 0.3702 0.7201 0.7241 0.089 Uiso 1 1 calc R . .
H15C H 0.4162 0.6599 0.7008 0.089 Uiso 1 1 calc R . .
C16 C 0.38907(17) 0.4468(4) 0.7077(2) 0.0705(15) Uani 1 1 d . . .
H16A H 0.3694 0.3798 0.6947 0.106 Uiso 1 1 calc R . .
H16B H 0.4018 0.4388 0.7565 0.106 Uiso 1 1 calc R . .
H16C H 0.4144 0.4507 0.6771 0.106 Uiso 1 1 calc R . .
O2 O 0.15930(7) 0.2295(2) 0.36317(12) 0.0332(6) Uani 1 1 d . . .
O3 O 0.11866(8) 0.3747(2) 0.25490(12) 0.0374(6) Uani 1 1 d . . .
C17 C 0.12186(11) 0.1740(3) 0.35102(17) 0.0292(8) Uani 1 1 d . A .
C18 C 0.08769(12) 0.2013(3) 0.29682(18) 0.0353(9) Uani 1 1 d . . .
H18 H 0.0620 0.1503 0.2903 0.042 Uiso 1 1 calc R A .
C19 C 0.08811(11) 0.2963(3) 0.25183(18) 0.0341(8) Uani 1 1 d . A .
C20 C 0.11369(12) 0.0698(3) 0.39811(19) 0.0372(9) Uani 1 1 d . . .
C21 C 0.04898(13) 0.3114(4) 0.1919(2) 0.0520(12) Uani 1 1 d . . .
C22 C 0.15294(14) 0.0599(4) 0.4562(2) 0.0572(12) Uani 1 1 d . A .
H22A H 0.1824 0.0514 0.4353 0.086 Uiso 1 1 calc R . .
H22B H 0.1478 -0.0080 0.4852 0.086 Uiso 1 1 calc R . .
H22C H 0.1538 0.1298 0.4852 0.086 Uiso 1 1 calc R . .
C23 C 0.06821(14) 0.0857(4) 0.4324(2) 0.0513(11) Uani 1 1 d . A .
H23A H 0.0694 0.1581 0.4593 0.077 Uiso 1 1 calc R . .
H23B H 0.0638 0.0204 0.4639 0.077 Uiso 1 1 calc R . .
H23C H 0.0424 0.0887 0.3961 0.077 Uiso 1 1 calc R . .
C24 C 0.11115(15) -0.0411(3) 0.3540(2) 0.0544(11) Uani 1 1 d . A .
H24A H 0.0844 -0.0370 0.3192 0.082 Uiso 1 1 calc R . .
H24B H 0.1079 -0.1082 0.3846 0.082 Uiso 1 1 calc R . .
H24C H 0.1395 -0.0491 0.3301 0.082 Uiso 1 1 calc R . .
C25 C 0.00778(14) 0.2322(5) 0.1963(2) 0.0732(15) Uani 1 1 d . A .
H25A H -0.0157 0.2502 0.1581 0.110 Uiso 1 1 calc R . .
H25B H -0.0053 0.2437 0.2414 0.110 Uiso 1 1 calc R . .
H25C H 0.0177 0.1514 0.1924 0.110 Uiso 1 1 calc R . .
C26 C 0.0313(2) 0.4344(5) 0.1968(5) 0.170(4) Uani 1 1 d . A .
H26A H 0.0576 0.4875 0.2054 0.255 Uiso 1 1 calc R . .
H26B H 0.0113 0.4400 0.2354 0.255 Uiso 1 1 calc R . .
H26C H 0.0136 0.4554 0.1527 0.255 Uiso 1 1 calc R . .
C27 C 0.0698(2) 0.2944(10) 0.1253(2) 0.192(5) Uani 1 1 d . A .
H27A H 0.0801 0.2139 0.1219 0.287 Uiso 1 1 calc R . .
H27B H 0.0963 0.3464 0.1233 0.287 Uiso 1 1 calc R . .
H27C H 0.0468 0.3115 0.0862 0.287 Uiso 1 1 calc R . .
O4 O 0.22525(7) 0.5806(2) 0.26809(11) 0.0314(5) Uani 1 1 d . A .
N4 N 0.23447(10) 0.2829(3) 0.23522(14) 0.0333(7) Uani 1 1 d . . .
N51 N 0.27690(10) 0.8262(3) 0.36122(17) 0.0401(8) Uani 0.686(10) 1 d P A 1
N52 N 0.27690(10) 0.8262(3) 0.36122(17) 0.0401(8) Uani 0.314(10) 1 d P A 2
N6 N 0.06925(11) 0.8186(3) 0.07896(18) 0.0515(9) Uani 1 1 d . . .
C28 C 0.25289(12) 0.3585(3) 0.18237(19) 0.0369(9) Uani 1 1 d . A .
H28A H 0.2670 0.3099 0.1473 0.044 Uiso 1 1 calc R . .
H28B H 0.2776 0.4079 0.2055 0.044 Uiso 1 1 calc R . .
C29 C 0.21567(13) 0.4364(3) 0.14460(19) 0.0420(10) Uani 1 1 d . . .
H29A H 0.2091 0.4082 0.0959 0.050 Uiso 1 1 calc R A .
H29B H 0.1868 0.4294 0.1684 0.050 Uiso 1 1 calc R . .
C30 C 0.22947(12) 0.5645(3) 0.14260(18) 0.0369(9) Uani 1 1 d . A .
H30A H 0.2158 0.5986 0.0981 0.044 Uiso 1 1 calc R . .
H30B H 0.2635 0.5694 0.1424 0.044 Uiso 1 1 calc R . .
C31 C 0.21437(11) 0.6382(3) 0.20422(17) 0.0331(8) Uani 1 1 d . . .
C32 C 0.24142(13) 0.7543(3) 0.20270(19) 0.0400(9) Uani 1 1 d . A .
H32A H 0.2744 0.7373 0.2160 0.048 Uiso 1 1 calc R B 1
H32B H 0.2392 0.7820 0.1536 0.048 Uiso 1 1 calc R B 1
C331 C 0.22729(17) 0.8541(4) 0.2485(2) 0.0644(13) Uani 0.686(10) 1 d P A 1
H33A H 0.2454 0.9224 0.2355 0.077 Uiso 0.686(10) 1 calc PR A 1
H33B H 0.1945 0.8713 0.2335 0.077 Uiso 0.686(10) 1 calc PR A 1
C341 C 0.2309(2) 0.8496(6) 0.3247(3) 0.0400(19) Uani 0.686(10) 1 d P A 1
H34A H 0.2094 0.7890 0.3389 0.048 Uiso 0.686(10) 1 calc PR A 1
H34B H 0.2199 0.9245 0.3420 0.048 Uiso 0.686(10) 1 calc PR A 1
C332 C 0.22729(17) 0.8541(4) 0.2485(2) 0.0644(13) Uani 0.314(10) 1 d P A 2
H33C H 0.2164 0.9169 0.2159 0.077 Uiso 0.314(10) 1 calc PR A 2
H33D H 0.1998 0.8270 0.2710 0.077 Uiso 0.314(10) 1 calc PR A 2
C342 C 0.2547(5) 0.9039(12) 0.2986(7) 0.045(4) Uani 0.314(10) 1 d P A 2
H34C H 0.2368 0.9664 0.3192 0.054 Uiso 0.314(10) 1 calc PR A 2
H34D H 0.2804 0.9414 0.2762 0.054 Uiso 0.314(10) 1 calc PR A 2
C35 C 0.16164(12) 0.6605(4) 0.19619(19) 0.0423(10) Uani 1 1 d . A .
H35A H 0.1459 0.5845 0.1979 0.051 Uiso 1 1 calc R . .
H35B H 0.1536 0.7050 0.2377 0.051 Uiso 1 1 calc R . .
C36 C 0.14106(12) 0.7241(4) 0.13108(19) 0.0416(10) Uani 1 1 d . . .
H36A H 0.1603 0.7927 0.1227 0.050 Uiso 1 1 calc R A .
H36B H 0.1414 0.6724 0.0899 0.050 Uiso 1 1 calc R . .
C37 C 0.09192(13) 0.7625(4) 0.1390(2) 0.0608(13) Uani 1 1 d . A .
H37A H 0.0735 0.6937 0.1502 0.073 Uiso 1 1 calc R . .
H37B H 0.0922 0.8161 0.1794 0.073 Uiso 1 1 calc R . .
C38 C 0.20290(14) 0.1948(3) 0.2030(2) 0.0459(10) Uani 1 1 d . A .
H38A H 0.1781 0.2328 0.1735 0.069 Uiso 1 1 calc R . .
H38B H 0.1895 0.1502 0.2399 0.069 Uiso 1 1 calc R . .
H38C H 0.2200 0.1426 0.1743 0.069 Uiso 1 1 calc R . .
C39 C 0.27289(14) 0.2228(4) 0.2757(2) 0.0527(11) Uani 1 1 d . A .
H39A H 0.2890 0.1726 0.2444 0.079 Uiso 1 1 calc R . .
H39B H 0.2606 0.1758 0.3125 0.079 Uiso 1 1 calc R . .
H39C H 0.2946 0.2802 0.2972 0.079 Uiso 1 1 calc R . .
C401 C 0.3104(4) 0.9122(13) 0.3535(6) 0.052(2) Uani 0.686(10) 1 d P A 1
H40A H 0.3157 0.9199 0.3038 0.078 Uiso 0.686(10) 1 calc PR A 1
H40B H 0.3393 0.8904 0.3803 0.078 Uiso 0.686(10) 1 calc PR A 1
H40C H 0.2994 0.9862 0.3709 0.078 Uiso 0.686(10) 1 calc PR A 1
C411 C 0.2709(3) 0.8152(8) 0.4389(4) 0.051(2) Uani 0.686(10) 1 d P A 1
H41A H 0.3012 0.8029 0.4647 0.077 Uiso 0.686(10) 1 calc PR A 1
H41B H 0.2507 0.7492 0.4466 0.077 Uiso 0.686(10) 1 calc PR A 1
H41C H 0.2570 0.8863 0.4556 0.077 Uiso 0.686(10) 1 calc PR A 1
C402 C 0.3209(9) 0.900(3) 0.3840(17) 0.082(10) Uani 0.314(10) 1 d P A 2
H40D H 0.3116 0.9717 0.4066 0.123 Uiso 0.314(10) 1 calc PR A 2
H40E H 0.3371 0.9197 0.3426 0.123 Uiso 0.314(10) 1 calc PR A 2
H40F H 0.3416 0.8557 0.4170 0.123 Uiso 0.314(10) 1 calc PR A 2
C412 C 0.2483(7) 0.8208(17) 0.4138(11) 0.059(5) Uani 0.314(10) 1 d P A 2
H41D H 0.2472 0.8967 0.4366 0.089 Uiso 0.314(10) 1 calc PR A 2
H41E H 0.2600 0.7629 0.4483 0.089 Uiso 0.314(10) 1 calc PR A 2
H41F H 0.2172 0.7990 0.3945 0.089 Uiso 0.314(10) 1 calc PR A 2
C42 C 0.0287(2) 0.8800(6) 0.0953(4) 0.130(3) Uani 1 1 d . . .
H42A H 0.0091 0.8289 0.1209 0.195 Uiso 1 1 calc R . .
H42B H 0.0115 0.9058 0.0518 0.195 Uiso 1 1 calc R . .
H42C H 0.0377 0.9476 0.1243 0.195 Uiso 1 1 calc R . .
C43 C 0.05309(19) 0.7300(6) 0.0286(3) 0.103(2) Uani 1 1 d . . .
H43A H 0.0797 0.6911 0.0108 0.154 Uiso 1 1 calc R . .
H43B H 0.0343 0.7661 -0.0104 0.154 Uiso 1 1 calc R . .
H43C H 0.0344 0.6731 0.0516 0.154 Uiso 1 1 calc R . .
O5 O 0.34953(8) 0.5393(2) 0.25419(13) 0.0430(6) Uani 1 1 d . A .
O6 O 0.37584(8) 0.6466(2) 0.38384(13) 0.0396(6) Uani 1 1 d . A .
C44 C 0.39255(13) 0.5442(3) 0.2481(2) 0.0398(9) Uani 1 1 d . . .
C45 C 0.42562(12) 0.5858(3) 0.29952(19) 0.0362(8) Uani 1 1 d . A .
H45 H 0.4572 0.5818 0.2898 0.043 Uiso 1 1 calc R . .
C46 C 0.41599(11) 0.6333(3) 0.36472(19) 0.0331(8) Uani 1 1 d . . .
C47 C 0.40804(14) 0.4993(4) 0.1772(2) 0.0492(11) Uani 1 1 d . A .
C48 C 0.45575(12) 0.6733(3) 0.4170(2) 0.0415(9) Uani 1 1 d . A .
C49 C 0.39535(18) 0.3715(4) 0.1711(3) 0.0714(14) Uani 1 1 d . . .
H49A H 0.4043 0.3411 0.1265 0.107 Uiso 1 1 calc R A .
H49B H 0.3619 0.3626 0.1732 0.107 Uiso 1 1 calc R . .
H49C H 0.4117 0.3287 0.2099 0.107 Uiso 1 1 calc R . .
C50 C 0.3796(2) 0.5634(5) 0.1180(2) 0.094(2) Uani 1 1 d . . .
H50A H 0.3858 0.5296 0.0728 0.141 Uiso 1 1 calc R A .
H50B H 0.3882 0.6455 0.1189 0.141 Uiso 1 1 calc R . .
H50C H 0.3466 0.5560 0.1246 0.141 Uiso 1 1 calc R . .
C51 C 0.45881(17) 0.5148(6) 0.1680(3) 0.109(2) Uani 1 1 d . . .
H51A H 0.4771 0.4700 0.2039 0.164 Uiso 1 1 calc R A .
H51B H 0.4669 0.5970 0.1728 0.164 Uiso 1 1 calc R . .
H51C H 0.4653 0.4874 0.1214 0.164 Uiso 1 1 calc R . .
C52 C 0.50417(13) 0.6464(5) 0.3966(3) 0.0712(15) Uani 1 1 d . . .
H52A H 0.5090 0.6850 0.3523 0.107 Uiso 1 1 calc R A .
H52B H 0.5076 0.5625 0.3911 0.107 Uiso 1 1 calc R . .
H52C H 0.5271 0.6743 0.4333 0.107 Uiso 1 1 calc R . .
C53 C 0.45077(17) 0.8027(4) 0.4268(3) 0.0809(17) Uani 1 1 d . . .
H53A H 0.4748 0.8301 0.4620 0.121 Uiso 1 1 calc R A .
H53B H 0.4202 0.8197 0.4426 0.121 Uiso 1 1 calc R . .
H53C H 0.4541 0.8422 0.3822 0.121 Uiso 1 1 calc R . .
C54 C 0.44974(15) 0.6124(5) 0.4866(2) 0.0755(16) Uani 1 1 d . . .
H54A H 0.4492 0.5283 0.4794 0.113 Uiso 1 1 calc R A .
H54B H 0.4206 0.6371 0.5044 0.113 Uiso 1 1 calc R . .
H54C H 0.4756 0.6326 0.5208 0.113 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O4 2.443(2) . ?
Sr1 O3 2.451(2) . ?
Sr1 O1 2.453(2) . ?
Sr1 O2 2.479(2) . ?
Sr1 N1 2.706(3) . ?
Sr1 N4 2.712(3) . ?
Sr1 Sr2 3.7412(7) . ?
Sr2 O1 2.389(2) . ?
Sr2 O4 2.411(2) . ?
Sr2 O6 2.418(2) . ?
Sr2 O5 2.421(2) . ?
Sr2 N51 2.704(3) . ?
O1 C4 1.414(4) . ?
N1 C12 1.458(5) . ?
N1 C11 1.469(5) . ?
N1 C1 1.477(4) . ?
N2 C13 1.451(5) . ?
N2 C14 1.454(5) . ?
N2 C10 1.462(4) . ?
N3 C16 1.441(5) . ?
N3 C7 1.454(4) . ?
N3 C15 1.461(5) . ?
C1 C2 1.508(5) . ?
C2 C3 1.523(5) . ?
C3 C4 1.553(5) . ?
C4 C8 1.543(5) . ?
C4 C5 1.543(4) . ?
C5 C6 1.533(4) . ?
C6 C7 1.509(4) . ?
C8 C9 1.527(5) . ?
C9 C10 1.517(5) . ?
O2 C17 1.266(4) . ?
O3 C19 1.264(4) . ?
C17 C18 1.409(4) . ?
C17 C20 1.534(5) . ?
C18 C19 1.396(5) . ?
C19 C21 1.554(5) . ?
C20 C22 1.527(5) . ?
C20 C24 1.531(5) . ?
C20 C23 1.534(5) . ?
C21 C27 1.471(7) . ?
C21 C25 1.513(6) . ?
C21 C26 1.515(8) . ?
O4 C31 1.404(4) . ?
N4 C38 1.469(4) . ?
N4 C28 1.471(4) . ?
N4 C39 1.476(4) . ?
N51 C401 1.405(13) . ?
N51 C341 1.477(6) . ?
N51 C411 1.518(8) . ?
N6 C37 1.431(5) . ?
N6 C42 1.431(6) . ?
N6 C43 1.455(7) . ?
C28 C29 1.537(5) . ?
C29 C30 1.533(5) . ?
C30 C31 1.548(5) . ?
C31 C35 1.546(5) . ?
C31 C32 1.554(5) . ?
C32 C331 1.524(6) . ?
C331 C341 1.456(7) . ?
C35 C36 1.525(5) . ?
C36 C37 1.513(5) . ?
O5 C44 1.265(4) . ?
O6 C46 1.260(4) . ?
C44 C45 1.401(5) . ?
C44 C47 1.554(5) . ?
C45 C46 1.413(5) . ?
C46 C48 1.533(5) . ?
C47 C51 1.508(6) . ?
C47 C49 1.522(6) . ?
C47 C50 1.534(6) . ?
C48 C53 1.514(6) . ?
C48 C52 1.521(5) . ?
C48 C54 1.531(5) . ?

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
O4 Sr1 O3 105.32(8) . . ?
O4 Sr1 O1 77.14(7) . . ?
O3 Sr1 O1 173.17(8) . . ?
O4 Sr1 O2 168.72(8) . . ?
O3 Sr1 O2 70.42(7) . . ?
O1 Sr1 O2 108.33(7) . . ?
O4 Sr1 N1 105.98(9) . . ?
O3 Sr1 N1 86.92(8) . . ?
O1 Sr1 N1 86.28(8) . . ?
O2 Sr1 N1 84.47(9) . . ?
O4 Sr1 N4 85.60(9) . . ?
O3 Sr1 N4 87.41(9) . . ?
O1 Sr1 N4 99.18(8) . . ?
O2 Sr1 N4 83.79(8) . . ?
N1 Sr1 N4 168.11(9) . . ?
O4 Sr1 Sr2 39.26(5) . . ?
O3 Sr1 Sr2 144.46(6) . . ?
O1 Sr1 Sr2 38.79(5) . . ?
O2 Sr1 Sr2 143.30(5) . . ?
N1 Sr1 Sr2 103.87(6) . . ?
N4 Sr1 Sr2 86.74(6) . . ?
O1 Sr2 O4 78.98(7) . . ?
O1 Sr2 O6 115.36(8) . . ?
O4 Sr2 O6 165.32(8) . . ?
O1 Sr2 O5 122.26(9) . . ?
O4 Sr2 O5 98.81(8) . . ?
O6 Sr2 O5 71.35(8) . . ?
O1 Sr2 N51 114.46(9) . . ?
O4 Sr2 N51 89.49(8) . . ?
O6 Sr2 N51 87.18(9) . . ?
O5 Sr2 N51 123.24(10) . . ?
O1 Sr2 Sr1 40.03(5) . . ?
O4 Sr2 Sr1 39.89(5) . . ?
O6 Sr2 Sr1 153.20(6) . . ?
O5 Sr2 Sr1 110.10(6) . . ?
N51 Sr2 Sr1 111.45(7) . . ?
C4 O1 Sr2 132.40(18) . . ?
C4 O1 Sr1 126.41(18) . . ?
Sr2 O1 Sr1 101.18(8) . . ?
C12 N1 C11 109.1(3) . . ?
C12 N1 C1 113.4(3) . . ?
C11 N1 C1 107.4(3) . . ?
C12 N1 Sr1 116.7(2) . . ?
C11 N1 Sr1 97.6(2) . . ?
C1 N1 Sr1 111.1(2) . . ?
C13 N2 C14 109.8(3) . . ?
C13 N2 C10 111.4(3) . . ?
C14 N2 C10 109.6(3) . . ?
C16 N3 C7 111.6(3) . . ?
C16 N3 C15 109.8(3) . . ?
C7 N3 C15 109.8(3) . . ?
N1 C1 C2 115.5(3) . . ?
C1 C2 C3 120.0(3) . . ?
C2 C3 C4 118.9(3) . . ?
O1 C4 C8 109.3(3) . . ?
O1 C4 C5 107.9(3) . . ?
C8 C4 C5 110.6(3) . . ?
O1 C4 C3 110.5(2) . . ?
C8 C4 C3 107.0(3) . . ?
C5 C4 C3 111.5(3) . . ?
C6 C5 C4 117.1(3) . . ?
C7 C6 C5 111.2(3) . . ?
N3 C7 C6 114.7(3) . . ?
C9 C8 C4 115.7(3) . . ?
C10 C9 C8 112.0(3) . . ?
N2 C10 C9 114.3(3) . . ?
C17 O2 Sr1 136.3(2) . . ?
C19 O3 Sr1 137.1(2) . . ?
O2 C17 C18 124.2(3) . . ?
O2 C17 C20 117.5(3) . . ?
C18 C17 C20 118.3(3) . . ?
C19 C18 C17 126.0(3) . . ?
O3 C19 C18 125.2(3) . . ?
O3 C19 C21 114.8(3) . . ?
C18 C19 C21 120.0(3) . . ?
C22 C20 C24 109.7(3) . . ?
C22 C20 C17 110.1(3) . . ?
C24 C20 C17 109.5(3) . . ?
C22 C20 C23 108.2(3) . . ?
C24 C20 C23 109.5(3) . . ?
C17 C20 C23 109.8(3) . . ?
C27 C21 C25 110.6(5) . . ?
C27 C21 C26 110.2(6) . . ?
C25 C21 C26 106.9(4) . . ?
C27 C21 C19 107.3(4) . . ?
C25 C21 C19 115.0(3) . . ?
C26 C21 C19 106.8(4) . . ?
C31 O4 Sr2 124.39(19) . . ?
C31 O4 Sr1 133.68(19) . . ?
Sr2 O4 Sr1 100.85(8) . . ?
C38 N4 C28 111.8(3) . . ?
C38 N4 C39 108.1(3) . . ?
C28 N4 C39 109.8(3) . . ?
C38 N4 Sr1 110.9(2) . . ?
C28 N4 Sr1 108.5(2) . . ?
C39 N4 Sr1 107.6(2) . . ?
C401 N51 C341 115.2(5) . . ?
C401 N51 C411 107.5(6) . . ?
C341 N51 C411 107.8(4) . . ?
C401 N51 Sr2 119.9(6) . . ?
C341 N51 Sr2 107.6(3) . . ?
C411 N51 Sr2 96.8(4) . . ?
C37 N6 C42 112.3(4) . . ?
C37 N6 C43 108.3(4) . . ?
C42 N6 C43 105.6(4) . . ?
N4 C28 C29 112.9(3) . . ?
C30 C29 C28 113.6(3) . . ?
C29 C30 C31 114.8(3) . . ?
O4 C31 C35 108.2(3) . . ?
O4 C31 C30 110.3(3) . . ?
C35 C31 C30 110.9(3) . . ?
O4 C31 C32 110.3(3) . . ?
C35 C31 C32 110.6(3) . . ?
C30 C31 C32 106.5(3) . . ?
C331 C32 C31 118.7(3) . . ?
C341 C331 C32 123.3(4) . . ?
C331 C341 N51 117.9(5) . . ?
C36 C35 C31 118.5(3) . . ?
C37 C36 C35 111.4(3) . . ?
N6 C37 C36 115.1(3) . . ?
C44 O5 Sr2 136.5(2) . . ?
C46 O6 Sr2 137.4(2) . . ?
O5 C44 C45 124.9(4) . . ?
O5 C44 C47 115.3(3) . . ?
C45 C44 C47 119.8(3) . . ?
C44 C45 C46 125.4(3) . . ?
O6 C46 C45 124.1(3) . . ?
O6 C46 C48 115.9(3) . . ?
C45 C46 C48 120.0(3) . . ?
C51 C47 C49 109.8(4) . . ?
C51 C47 C50 109.1(5) . . ?
C49 C47 C50 107.4(4) . . ?
C51 C47 C44 114.8(4) . . ?
C49 C47 C44 107.6(3) . . ?
C50 C47 C44 107.9(3) . . ?
C53 C48 C52 109.5(4) . . ?
C53 C48 C54 109.1(4) . . ?
C52 C48 C54 107.8(3) . . ?
C53 C48 C46 107.7(3) . . ?
C52 C48 C46 115.5(4) . . ?
C54 C48 C46 107.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 973489'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_o14_007tetra

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H156 N4 O16 Sr4'
_chemical_formula_weight         1780.57

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

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   26.451(4)
_cell_length_b                   26.451(4)
_cell_length_c                   13.425(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9393(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    25028
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.47

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3776
_exptl_absorpt_coefficient_mu    2.317
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2938
_exptl_absorpt_correction_T_max  0.8363
_exptl_absorpt_process_details   'Rigaku Rapid Auto'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45260
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.47
_reflns_number_total             5378
_reflns_number_gt                3608
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku Rapid Auto'
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX

_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)+(0.0533P)²+3.4347P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00060(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5378
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.513475(12) 0.321301(12) 0.27081(2) 0.02678(13) Uani 1 1 d . . .
O1 O 0.49024(9) 0.35770(10) 0.11085(18) 0.0399(7) Uani 1 1 d . . .
O2 O 0.58410(9) 0.37085(9) 0.20641(18) 0.0353(6) Uani 1 1 d . . .
O3 O 0.51050(8) 0.31051(8) 0.45976(17) 0.0271(5) Uani 1 1 d . . .
O4 O 0.49364(10) 0.40303(9) 0.36475(18) 0.0357(6) Uani 1 1 d . . .
N1 N 0.36111(13) 0.49557(12) 0.3139(3) 0.0460(8) Uani 1 1 d . . .
C1 C 0.59312(13) 0.39772(13) 0.1308(3) 0.0311(8) Uani 1 1 d . . .
C2 C 0.55937(14) 0.40551(14) 0.0518(3) 0.0364(9) Uani 1 1 d . . .
H2 H 0.5707 0.4261 -0.0017 0.044 Uiso 1 1 calc R . .
C3 C 0.51053(14) 0.38564(14) 0.0449(3) 0.0349(9) Uani 1 1 d . . .
C4 C 0.64510(14) 0.42431(15) 0.1309(3) 0.0402(9) Uani 1 1 d . . .
C5 C 0.6423(2) 0.4641(2) 0.2129(4) 0.093(2) Uani 1 1 d . . .
H5A H 0.6355 0.4476 0.2769 0.140 Uiso 1 1 calc R . .
H5B H 0.6150 0.4880 0.1979 0.140 Uiso 1 1 calc R . .
H5C H 0.6745 0.4824 0.2166 0.140 Uiso 1 1 calc R . .
C6 C 0.68553(17) 0.38593(19) 0.1536(4) 0.0765(17) Uani 1 1 d . . .
H6A H 0.6843 0.3588 0.1041 0.115 Uiso 1 1 calc R . .
H6B H 0.6798 0.3718 0.2201 0.115 Uiso 1 1 calc R . .
H6C H 0.7188 0.4023 0.1515 0.115 Uiso 1 1 calc R . .
C7 C 0.65825(17) 0.45152(19) 0.0347(4) 0.0667(15) Uani 1 1 d . . .
H7A H 0.6912 0.4680 0.0417 0.100 Uiso 1 1 calc R . .
H7B H 0.6324 0.4770 0.0203 0.100 Uiso 1 1 calc R . .
H7C H 0.6596 0.4271 -0.0201 0.100 Uiso 1 1 calc R . .
C8 C 0.47675(14) 0.39742(15) -0.0455(3) 0.0383(9) Uani 1 1 d . . .
C9 C 0.46366(19) 0.34715(17) -0.0956(3) 0.0605(13) Uani 1 1 d . . .
H9A H 0.4409 0.3533 -0.1519 0.091 Uiso 1 1 calc R . .
H9B H 0.4470 0.3249 -0.0474 0.091 Uiso 1 1 calc R . .
H9C H 0.4947 0.3310 -0.1197 0.091 Uiso 1 1 calc R . .
C10 C 0.50038(18) 0.43225(19) -0.1220(3) 0.0624(14) Uani 1 1 d . . .
H10A H 0.5318 0.4172 -0.1470 0.094 Uiso 1 1 calc R . .
H10B H 0.5079 0.4650 -0.0912 0.094 Uiso 1 1 calc R . .
H10C H 0.4768 0.4371 -0.1775 0.094 Uiso 1 1 calc R . .
C11 C 0.42839(17) 0.4220(2) -0.0064(3) 0.0660(14) Uani 1 1 d . . .
H11A H 0.4368 0.4537 0.0274 0.099 Uiso 1 1 calc R . .
H11B H 0.4118 0.3991 0.0407 0.099 Uiso 1 1 calc R . .
H11C H 0.4056 0.4290 -0.0622 0.099 Uiso 1 1 calc R . .
C12 C 0.52139(13) 0.35665(13) 0.5113(3) 0.0280(8) Uani 1 1 d . . .
C13 C 0.57714(14) 0.37050(15) 0.4965(3) 0.0394(9) Uani 1 1 d . . .
H13A H 0.5985 0.3447 0.5276 0.059 Uiso 1 1 calc R . .
H13B H 0.5839 0.4034 0.5274 0.059 Uiso 1 1 calc R . .
H13C H 0.5847 0.3723 0.4252 0.059 Uiso 1 1 calc R . .
C14 C 0.50953(15) 0.35062(15) 0.6223(3) 0.0390(9) Uani 1 1 d . . .
H14A H 0.4736 0.3424 0.6307 0.058 Uiso 1 1 calc R . .
H14B H 0.5171 0.3823 0.6571 0.058 Uiso 1 1 calc R . .
H14C H 0.5302 0.3233 0.6501 0.058 Uiso 1 1 calc R . .
C15 C 0.48769(14) 0.39863(13) 0.4709(2) 0.0311(8) Uani 1 1 d . . .
H15A H 0.4519 0.3911 0.4869 0.037 Uiso 1 1 calc R . .
H15B H 0.4967 0.4311 0.5030 0.037 Uiso 1 1 calc R . .
C16 C 0.49970(15) 0.45380(13) 0.3285(3) 0.0404(10) Uani 1 1 d . . .
H16A H 0.5075 0.4526 0.2565 0.048 Uiso 1 1 calc R . .
H16B H 0.5289 0.4696 0.3628 0.048 Uiso 1 1 calc R . .
C17 C 0.45327(14) 0.48679(14) 0.3442(3) 0.0383(9) Uani 1 1 d . . .
H17A H 0.4468 0.4900 0.4166 0.046 Uiso 1 1 calc R . .
H17B H 0.4602 0.5210 0.3178 0.046 Uiso 1 1 calc R . .
C18 C 0.40638(15) 0.46590(15) 0.2940(3) 0.0446(10) Uani 1 1 d . . .
H18A H 0.4122 0.4647 0.2212 0.053 Uiso 1 1 calc R . .
H18B H 0.4008 0.4308 0.3173 0.053 Uiso 1 1 calc R . .
C19 C 0.36289(18) 0.54486(16) 0.2673(4) 0.0604(13) Uani 1 1 d . . .
H19A H 0.3913 0.5642 0.2948 0.091 Uiso 1 1 calc R . .
H19B H 0.3312 0.5629 0.2804 0.091 Uiso 1 1 calc R . .
H19C H 0.3674 0.5409 0.1953 0.091 Uiso 1 1 calc R . .
C20 C 0.31622(19) 0.4684(2) 0.2808(5) 0.0849(19) Uani 1 1 d . . .
H20A H 0.2861 0.4886 0.2952 0.127 Uiso 1 1 calc R . .
H20B H 0.3140 0.4360 0.3160 0.127 Uiso 1 1 calc R . .
H20C H 0.3184 0.4622 0.2089 0.127 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O1 2.432(2) . ?
Sr1 O2 2.440(2) . ?
Sr1 O3 2.509(2) 11_666 ?
Sr1 O3 2.546(2) 16_656 ?
Sr1 O3 2.554(2) . ?
Sr1 O4 2.557(2) . ?
Sr1 C12 3.368(3) . ?
Sr1 Sr1 3.8389(8) 6_554 ?
Sr1 Sr1 3.8979(7) 11_666 ?
Sr1 Sr1 3.8980(7) 16_656 ?
O1 C3 1.272(4) . ?
O2 C1 1.262(4) . ?
O3 C12 1.432(4) . ?
O3 Sr1 2.510(2) 16_656 ?
O3 Sr1 2.547(2) 11_666 ?
O4 C16 1.437(4) . ?
O4 C15 1.438(4) . ?
N1 C19 1.446(5) . ?
N1 C18 1.456(5) . ?
N1 C20 1.458(6) . ?
C1 C2 1.402(5) . ?
C1 C4 1.544(5) . ?
C2 C3 1.398(5) . ?
C3 C8 1.538(5) . ?
C4 C6 1.506(6) . ?
C4 C7 1.519(6) . ?
C4 C5 1.526(6) . ?
C8 C10 1.515(5) . ?
C8 C11 1.528(6) . ?
C8 C9 1.530(6) . ?
C12 C15 1.524(5) . ?
C12 C14 1.531(5) . ?
C12 C13 1.532(5) . ?
C16 C17 1.521(5) . ?
C17 C18 1.516(5) . ?

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 Sr1 O2 70.61(8) . . ?
O1 Sr1 O3 123.94(8) . 11_666 ?
O2 Sr1 O3 96.92(8) . 11_666 ?
O1 Sr1 O3 98.41(8) . 16_656 ?
O2 Sr1 O3 164.54(8) . 16_656 ?
O3 Sr1 O3 79.97(8) 11_666 16_656 ?
O1 Sr1 O3 155.98(8) . . ?
O2 Sr1 O3 115.82(8) . . ?
O3 Sr1 O3 79.38(8) 11_666 . ?
O3 Sr1 O3 78.70(8) 16_656 . ?
O1 Sr1 O4 92.80(8) . . ?
O2 Sr1 O4 82.98(8) . . ?
O3 Sr1 O4 141.20(7) 11_666 . ?
O3 Sr1 O4 109.01(8) 16_656 . ?
O3 Sr1 O4 66.32(7) . . ?
O1 Sr1 C12 138.78(9) . . ?
O2 Sr1 C12 98.22(8) . . ?
O3 Sr1 C12 96.25(8) 11_666 . ?
O3 Sr1 C12 97.18(8) 16_656 . ?
O3 Sr1 C12 23.18(7) . . ?
O4 Sr1 C12 45.99(8) . . ?
O1 Sr1 Sr1 110.00(6) . 6_554 ?
O2 Sr1 Sr1 132.06(6) . 6_554 ?
O3 Sr1 Sr1 40.96(5) 11_666 6_554 ?
O3 Sr1 Sr1 40.24(5) 16_656 6_554 ?
O3 Sr1 Sr1 83.36(5) . 6_554 ?
O4 Sr1 Sr1 142.43(6) . 6_554 ?
C12 Sr1 Sr1 106.52(6) . 6_554 ?
O1 Sr1 Sr1 163.84(7) . 11_666 ?
O2 Sr1 Sr1 105.24(6) . 11_666 ?
O3 Sr1 Sr1 40.08(5) 11_666 11_666 ?
O3 Sr1 Sr1 82.23(5) 16_656 11_666 ?
O3 Sr1 Sr1 40.09(5) . 11_666 ?
O4 Sr1 Sr1 102.29(6) . 11_666 ?
C12 Sr1 Sr1 56.45(6) . 11_666 ?
Sr1 Sr1 Sr1 60.501(6) 6_554 11_666 ?
O1 Sr1 Sr1 130.06(6) . 16_656 ?
O2 Sr1 Sr1 154.88(6) . 16_656 ?
O3 Sr1 Sr1 82.66(5) 11_666 16_656 ?
O3 Sr1 Sr1 40.23(5) 16_656 16_656 ?
O3 Sr1 Sr1 39.25(5) . 16_656 ?
O4 Sr1 Sr1 81.94(6) . 16_656 ?
C12 Sr1 Sr1 57.09(6) . 16_656 ?
Sr1 Sr1 Sr1 60.500(6) 6_554 16_656 ?
Sr1 Sr1 Sr1 59.001(13) 11_666 16_656 ?
C3 O1 Sr1 137.6(2) . . ?
C1 O2 Sr1 137.1(2) . . ?
C12 O3 Sr1 123.08(19) . 16_656 ?
C12 O3 Sr1 118.57(18) . 11_666 ?
Sr1 O3 Sr1 98.80(7) 16_656 11_666 ?
C12 O3 Sr1 112.23(18) . . ?
Sr1 O3 Sr1 100.67(8) 16_656 . ?
Sr1 O3 Sr1 99.68(8) 11_666 . ?
C16 O4 C15 115.0(3) . . ?
C16 O4 Sr1 126.9(2) . . ?
C15 O4 Sr1 116.27(19) . . ?
C19 N1 C18 112.3(3) . . ?
C19 N1 C20 109.9(4) . . ?
C18 N1 C20 110.4(4) . . ?
O2 C1 C2 124.8(3) . . ?
O2 C1 C4 115.1(3) . . ?
C2 C1 C4 120.0(3) . . ?
C3 C2 C1 125.7(3) . . ?
O1 C3 C2 124.2(3) . . ?
O1 C3 C8 114.9(3) . . ?
C2 C3 C8 120.9(3) . . ?
C6 C4 C7 109.2(4) . . ?
C6 C4 C5 110.8(4) . . ?
C7 C4 C5 107.3(4) . . ?
C6 C4 C1 109.0(3) . . ?
C7 C4 C1 114.8(3) . . ?
C5 C4 C1 105.7(3) . . ?
C10 C8 C11 108.6(4) . . ?
C10 C8 C9 108.8(4) . . ?
C11 C8 C9 109.4(4) . . ?
C10 C8 C3 114.7(3) . . ?
C11 C8 C3 107.6(3) . . ?
C9 C8 C3 107.6(3) . . ?
O3 C12 C15 109.4(3) . . ?
O3 C12 C14 109.9(3) . . ?
C15 C12 C14 107.6(3) . . ?
O3 C12 C13 109.6(3) . . ?
C15 C12 C13 110.1(3) . . ?
C14 C12 C13 110.4(3) . . ?
O3 C12 Sr1 44.59(14) . . ?
C15 C12 Sr1 79.91(18) . . ?
C14 C12 Sr1 153.0(2) . . ?
C13 C12 Sr1 90.1(2) . . ?
O4 C15 C12 110.3(3) . . ?
O4 C16 C17 113.5(3) . . ?
C18 C17 C16 113.0(3) . . ?
N1 C18 C17 113.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 1004596'
