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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1189yy5
_database_code_depnum_ccdc_archive 'CCDC 1016534'
_audit_update_record             
;
2014-07-28 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_date             2014-07-23T21:14:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H43 Mg3 N7 O16'
_chemical_formula_sum            'C36 H43 Mg3 N7 O16'
_chemical_formula_weight         902.7
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.061(2)
_cell_length_b                   26.186(7)
_cell_length_c                   9.735(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4604.3(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    1741
_cell_measurement_theta_min      4.889
_cell_measurement_theta_max      61.107
_cell_measurement_wavelength     1.5418

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.64075
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_orient_matrix_ub_11      -0.0048461
_diffrn_orient_matrix_ub_12      0.0109753
_diffrn_orient_matrix_ub_13      -0.1551873
_diffrn_orient_matrix_ub_21      -0.0019529
_diffrn_orient_matrix_ub_22      -0.057827
_diffrn_orient_matrix_ub_23      -0.02946
_diffrn_orient_matrix_ub_31      -0.0851593
_diffrn_orient_matrix_ub_32      0.0006354
_diffrn_orient_matrix_ub_33      0.009303
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.1036
_diffrn_reflns_number            13577
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         62.45
_diffrn_reflns_theta_full        62.45
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             3650
_reflns_number_gt                2028
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0922P)²+36.9231P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3650
_refine_ls_number_parameters     321
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.2079
_refine_ls_R_factor_gt           0.1498
_refine_ls_wR_factor_ref         0.383
_refine_ls_wR_factor_gt          0.3442
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.079

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3058(13) 0.1773(12) 0.332(4) 0.110(15) Uani 0.35(2) 1 d P A 1
H1M H 0.3486 0.1827 0.3677 0.132 Uiso 0.35(2) 1 calc PR A 1
H1N H 0.2749 0.2021 0.3231 0.132 Uiso 0.35(2) 1 calc PR A 1
C2 C 0.3304(4) 0.0851(4) 0.2935(11) 0.062(3) Uani 0.35(2) 1 d P A 1
C3 C 0.2864(5) 0.1280(5) 0.2862(13) 0.075(3) Uani 0.35(2) 1 d P A 1
C4 C 0.2188(5) 0.1250(5) 0.2141(15) 0.084(4) Uani 0.35(2) 1 d P A 1
H4 H 0.1897 0.1541 0.2055 0.101 Uiso 0.35(2) 1 calc PR A 1
C5 C 0.1950(4) 0.0803(4) 0.1564(12) 0.063(3) Uani 0.35(2) 1 d P A 1
C6 C 0.2405(5) 0.0371(4) 0.1613(14) 0.081(4) Uani 0.35(2) 1 d P A 1
H6 H 0.2264 0.0067 0.1193 0.098 Uiso 0.35(2) 1 calc PR A 1
C7 C 0.3083(5) 0.0412(4) 0.2322(14) 0.076(3) Uani 0.35(2) 1 d P A 1
H7 H 0.3390 0.0127 0.2370 0.091 Uiso 0.35(2) 1 calc PR A 1
N1' N 0.181(3) 0.173(2) 0.186(8) 0.23(4) Uani 0.324(11) 1 d P A 2
H1M' H 0.1435 0.1739 0.1321 0.275 Uiso 0.324(11) 1 calc PR A 2
H1N' H 0.1969 0.2010 0.2230 0.275 Uiso 0.324(11) 1 calc PR A 2
C2' C 0.3304(4) 0.0851(4) 0.2935(11) 0.062(3) Uani 0.324(11) 1 d P A 2
C3' C 0.2864(5) 0.1280(5) 0.2862(13) 0.075(3) Uani 0.324(11) 1 d P A 2
H3' H 0.3010 0.1583 0.3280 0.090 Uiso 0.324(11) 1 calc PR A 2
C4' C 0.2188(5) 0.1250(5) 0.2141(15) 0.084(4) Uani 0.324(11) 1 d P A 2
C5' C 0.1950(4) 0.0803(4) 0.1564(12) 0.063(3) Uani 0.324(11) 1 d P A 2
C6' C 0.2405(5) 0.0371(4) 0.1613(14) 0.081(4) Uani 0.324(11) 1 d P A 2
H6' H 0.2264 0.0067 0.1193 0.098 Uiso 0.324(11) 1 calc PR A 2
C7' C 0.3083(5) 0.0412(4) 0.2322(14) 0.076(3) Uani 0.324(11) 1 d P A 2
H7' H 0.3390 0.0127 0.2370 0.091 Uiso 0.324(11) 1 calc PR A 2
N1" N 0.2271(10) -0.0078(9) 0.088(3) 0.077(10) Uani 0.324(11) 1 d P A 3
H1M" H 0.1888 -0.0101 0.0359 0.092 Uiso 0.324(11) 1 calc PR A 3
H1N" H 0.2571 -0.0331 0.0954 0.092 Uiso 0.324(11) 1 calc PR A 3
C2" C 0.3304(4) 0.0851(4) 0.2935(11) 0.062(3) Uani 0.324(11) 1 d P A 3
C3" C 0.2864(5) 0.1280(5) 0.2862(13) 0.075(3) Uani 0.324(11) 1 d P A 3
H3" H 0.3010 0.1583 0.3280 0.090 Uiso 0.324(11) 1 calc PR A 3
C4" C 0.2188(5) 0.1250(5) 0.2141(15) 0.084(4) Uani 0.324(11) 1 d P A 3
H4" H 0.1897 0.1541 0.2055 0.101 Uiso 0.324(11) 1 calc PR A 3
C5" C 0.1950(4) 0.0803(4) 0.1564(12) 0.063(3) Uani 0.324(11) 1 d P A 3
C6" C 0.2405(5) 0.0371(4) 0.1613(14) 0.081(4) Uani 0.324(11) 1 d P A 3
C7" C 0.3083(5) 0.0412(4) 0.2322(14) 0.076(3) Uani 0.324(11) 1 d P A 3
H7" H 0.3390 0.0127 0.2370 0.091 Uiso 0.324(11) 1 calc PR A 3
C10 C 0.4885(5) -0.0315(4) 0.1135(12) 0.067(3) Uani 1 1 d . . .
C11 C 0.5464(5) 0.0039(5) 0.1104(12) 0.074(3) Uani 1 1 d . . .
H11 H 0.5776 0.0064 0.1862 0.088 Uiso 1 1 calc R . .
C12 C 0.4410(5) -0.0351(5) 0.0013(12) 0.075(3) Uani 0.50 1 d P . 1
N2 N 0.3765(9) -0.0669(8) -0.0017(18) 0.081(6) Uani 0.50 1 d P B 1
H2A H 0.3473 -0.0661 -0.0714 0.097 Uiso 0.50 1 calc PR B 1
H2B H 0.3670 -0.0869 0.0663 0.097 Uiso 0.50 1 calc PR B 1
C12' C 0.4410(5) -0.0351(5) 0.0013(12) 0.075(3) Uani 0.50 1 d P . 2
H12 H 0.4017 -0.0581 0.0017 0.090 Uiso 0.50 1 calc PR . 2
C1 C 0.4034(5) 0.0859(5) 0.3718(12) 0.066(3) Uani 1 1 d . . .
O1 O 0.4393(3) 0.0451(3) 0.3712(8) 0.072(2) Uani 1 1 d . A .
O2 O 0.4232(3) 0.1269(3) 0.4281(9) 0.078(2) Uani 1 1 d . A .
C8 C 0.1222(5) 0.0771(4) 0.0766(11) 0.059(3) Uani 1 1 d . . .
O3 O 0.0977(3) 0.0338(3) 0.0541(8) 0.074(2) Uani 1 1 d . . .
O4 O 0.0920(3) 0.1187(3) 0.0457(9) 0.075(2) Uani 1 1 d . . .
C9 C 0.4802(5) -0.0647(4) 0.2378(11) 0.066(3) Uani 1 1 d . . .
O5 O 0.5164(3) -0.0550(3) 0.3468(8) 0.0659(18) Uani 1 1 d . . .
O6 O 0.4434(4) -0.1064(3) 0.2312(9) 0.084(2) Uani 1 1 d . . .
Mg2 Mg 0.5000 0.0000 0.5000 0.0602(12) Uani 1 2 d S . .
Mg1 Mg 0.50317(16) 0.13075(14) 0.5756(4) 0.0696(11) Uani 1 1 d . . .
C1A C 0.5053(10) 0.2461(7) 0.607(2) 0.154(8) Uani 1 1 d D A 1
H1A H 0.4629 0.2435 0.6606 0.185 Uiso 1 1 calc R A 1
C2A C 0.4965(15) 0.3358(8) 0.639(3) 0.29(2) Uani 1 1 d D A 1
H2C H 0.5218 0.3650 0.6022 0.430 Uiso 1 1 calc R A 1
H2D H 0.5015 0.3356 0.7373 0.430 Uiso 1 1 calc R A 1
H2E H 0.4450 0.3374 0.6152 0.430 Uiso 1 1 calc R A 1
C3A C 0.5957(16) 0.2937(11) 0.486(3) 0.246(15) Uani 1 1 d D A 1
H3A H 0.6089 0.3287 0.4700 0.370 Uiso 1 1 calc R A 1
H3B H 0.5833 0.2776 0.4009 0.370 Uiso 1 1 calc R A 1
H3C H 0.6368 0.2762 0.5277 0.370 Uiso 1 1 calc R A 1
N1A N 0.5273(9) 0.2915(5) 0.5854(18) 0.142(6) Uani 1 1 d D A 1
O1A O 0.5305(5) 0.2058(4) 0.5691(12) 0.103(3) Uani 1 1 d D A 1
C1B C 0.3601(15) 0.1352(14) 0.724(4) 0.14(2) Uiso 0.467(18) 1 d PD A 1
H1B H 0.3570 0.1069 0.6672 0.165 Uiso 0.467(18) 1 calc PR A 1
C2B C 0.2368(14) 0.1164(13) 0.790(4) 0.119(13) Uiso 0.467(18) 1 d PD A 1
H2G H 0.2106 0.1221 0.8749 0.178 Uiso 0.467(18) 1 calc PR A 1
H2H H 0.2502 0.0810 0.7838 0.178 Uiso 0.467(18) 1 calc PR A 1
H2I H 0.2057 0.1254 0.7143 0.178 Uiso 0.467(18) 1 calc PR A 1
C3B C 0.314(3) 0.188(2) 0.900(6) 0.30(4) Uiso 0.467(18) 1 d PD A 1
H3G H 0.2732 0.1884 0.9640 0.443 Uiso 0.467(18) 1 calc PR A 1
H3H H 0.3176 0.2211 0.8572 0.443 Uiso 0.467(18) 1 calc PR A 1
H3I H 0.3589 0.1810 0.9489 0.443 Uiso 0.467(18) 1 calc PR A 1
N1B N 0.3005(11) 0.1463(10) 0.788(3) 0.116(10) Uiso 0.467(18) 1 d PD A 1
O1B O 0.4199(8) 0.1559(6) 0.727(2) 0.055(5) Uiso 0.467(18) 1 d PD A 1
C1D C 0.243(3) 0.243(3) 0.695(8) 0.24(5) Uiso 0.266(9) 1 d PD A 2
H1D H 0.2023 0.2620 0.6653 0.288 Uiso 0.266(9) 1 calc PR A 2
C2D C 0.254(6) 0.244(3) 0.937(8) 0.29(7) Uiso 0.266(9) 1 d PD A 2
H2J H 0.2275 0.2269 1.0102 0.440 Uiso 0.266(9) 1 calc PR A 2
H2K H 0.2416 0.2792 0.9361 0.440 Uiso 0.266(9) 1 calc PR A 2
H2L H 0.3062 0.2396 0.9516 0.440 Uiso 0.266(9) 1 calc PR A 2
C3D C 0.227(4) 0.162(2) 0.798(8) 0.17(3) Uiso 0.266(9) 1 d PD A 2
H3J H 0.1963 0.1492 0.8713 0.259 Uiso 0.266(9) 1 calc PR A 2
H3K H 0.2750 0.1467 0.8035 0.259 Uiso 0.266(9) 1 calc PR A 2
H3L H 0.2045 0.1539 0.7115 0.259 Uiso 0.266(9) 1 calc PR A 2
N1D N 0.234(3) 0.222(2) 0.812(7) 0.30(6) Uiso 0.266(9) 1 d PD A 2
O1D O 0.295(4) 0.242(3) 0.618(7) 0.25(3) Uiso 0.266(9) 1 d PD A 2
C1E C 0.3520(13) 0.1325(11) 0.702(3) 0.034(9) Uiso 0.266(9) 1 d PD A 3
H1E H 0.3240 0.1292 0.6228 0.041 Uiso 0.266(9) 1 calc PR A 3
C2E C 0.349(3) 0.120(2) 0.943(3) 0.12(2) Uiso 0.266(9) 1 d PD A 3
H2M H 0.3202 0.1002 1.0049 0.186 Uiso 0.266(9) 1 calc PR A 3
H2N H 0.3490 0.1554 0.9733 0.186 Uiso 0.266(9) 1 calc PR A 3
H2O H 0.3995 0.1081 0.9429 0.186 Uiso 0.266(9) 1 calc PR A 3
C3E C 0.245(2) 0.089(3) 0.783(5) 0.13(2) Uiso 0.266(9) 1 d PD A 3
H3M H 0.2285 0.0728 0.8655 0.195 Uiso 0.266(9) 1 calc PR A 3
H3N H 0.2526 0.0640 0.7126 0.195 Uiso 0.266(9) 1 calc PR A 3
H3O H 0.2089 0.1135 0.7531 0.195 Uiso 0.266(9) 1 calc PR A 3
N1E N 0.3202(15) 0.1173(14) 0.812(3) 0.076(10) Uiso 0.266(9) 1 d PD A 3
O1E O 0.4129(12) 0.1506(10) 0.686(3) 0.047(8) Uiso 0.266(9) 1 d PD A 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C3 1.41(3) . ?
C2 C7 1.357(14) . ?
C2 C3 1.377(14) . ?
C2 C1 1.523(13) . ?
C3 C4 1.411(14) . ?
C4 C5 1.368(15) . ?
C5 C6 1.398(14) . ?
C5 C8 1.530(13) . ?
C6 C7 1.410(14) . ?
C10 C12 1.392(15) . ?
C10 C11 1.398(14) . ?
C10 C9 1.497(15) . ?
C11 C12' 1.381(16) 5_655 ?
C11 C12 1.381(16) 5_655 ?
C12 C11 1.381(16) 5_655 ?
C12 N2 1.43(2) . ?
C1 O1 1.247(12) . ?
C1 O2 1.258(13) . ?
O1 Mg2 2.043(7) . ?
O2 Mg1 2.040(8) . ?
C8 O3 1.237(12) . ?
C8 O4 1.253(12) . ?
O3 Mg2 2.043(6) 2_554 ?
O4 Mg1 2.017(8) 6_556 ?
C9 O5 1.272(12) . ?
C9 O6 1.281(12) . ?
C9 Mg1 2.527(12) 5_656 ?
O5 Mg2 2.095(7) . ?
O5 Mg1 2.152(8) 5_656 ?
O6 Mg1 2.208(9) 5_656 ?
Mg2 O1 2.043(7) 5_656 ?
Mg2 O3 2.043(6) 6_656 ?
Mg2 O3 2.043(6) 2 ?
Mg2 O5 2.095(7) 5_656 ?
Mg2 Mg1 3.503(4) . ?
Mg2 Mg1 3.503(4) 5_656 ?
Mg1 O4 2.017(8) 6_656 ?
Mg1 O1E 2.02(2) . ?
Mg1 O1A 2.026(10) . ?
Mg1 O5 2.152(8) 5_656 ?
Mg1 O1B 2.205(17) . ?
Mg1 O6 2.208(9) 5_656 ?
Mg1 C9 2.527(12) 5_656 ?
C1A O1A 1.207(15) . ?
C1A N1A 1.272(17) . ?
C2A N1A 1.388(19) . ?
C3A N1A 1.57(2) . ?
C1B O1B 1.209(15) . ?
C1B N1B 1.276(17) . ?
C2B N1B 1.391(19) . ?
C3B N1B 1.57(2) . ?
C1D O1D 1.209(15) . ?
C1D N1D 1.277(17) . ?
C2D N1D 1.39(2) . ?
C3D N1D 1.57(2) . ?
C1E O1E 1.209(15) . ?
C1E N1E 1.274(17) . ?
C2E N1E 1.389(19) . ?
C3E N1E 1.57(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 C2 C3 119.9(9) . . ?
C7 C2 C1 119.1(9) . . ?
C3 C2 C1 121.0(10) . . ?
C2 C3 N1 126.0(12) . . ?
C2 C3 C4 118.7(11) . . ?
N1 C3 C4 114.9(14) . . ?
C5 C4 C3 121.5(11) . . ?
C4 C5 C6 119.6(9) . . ?
C4 C5 C8 121.6(9) . . ?
C6 C5 C8 118.6(10) . . ?
C5 C6 C7 117.8(10) . . ?
C2 C7 C6 122.4(10) . . ?
C12 C10 C11 119.3(11) . . ?
C12 C10 C9 122.2(10) . . ?
C11 C10 C9 118.5(10) . . ?
C12' C11 C12 0.0(13) 5_655 5_655 ?
C12' C11 C10 122.2(11) 5_655 . ?
C12 C11 C10 122.2(11) 5_655 . ?
C11 C12 C10 118.5(10) 5_655 . ?
C11 C12 N2 117.5(12) 5_655 . ?
C10 C12 N2 123.8(13) . . ?
O1 C1 O2 125.8(9) . . ?
O1 C1 C2 115.8(10) . . ?
O2 C1 C2 118.3(10) . . ?
C1 O1 Mg2 140.4(8) . . ?
C1 O2 Mg1 123.3(7) . . ?
O3 C8 O4 126.8(9) . . ?
O3 C8 C5 116.5(10) . . ?
O4 C8 C5 116.7(9) . . ?
C8 O3 Mg2 138.7(6) . 2_554 ?
C8 O4 Mg1 128.5(7) . 6_556 ?
O5 C9 O6 118.6(10) . . ?
O5 C9 C10 120.5(9) . . ?
O6 C9 C10 120.4(10) . . ?
O5 C9 Mg1 58.3(6) . 5_656 ?
O6 C9 Mg1 60.9(6) . 5_656 ?
C10 C9 Mg1 165.1(7) . 5_656 ?
C9 O5 Mg2 131.1(6) . . ?
C9 O5 Mg1 91.4(7) . 5_656 ?
Mg2 O5 Mg1 111.1(3) . 5_656 ?
C9 O6 Mg1 88.7(7) . 5_656 ?
O1 Mg2 O1 180.0(5) 5_656 . ?
O1 Mg2 O3 86.8(3) 5_656 6_656 ?
O1 Mg2 O3 93.2(3) . 6_656 ?
O1 Mg2 O3 93.2(3) 5_656 2 ?
O1 Mg2 O3 86.8(3) . 2 ?
O3 Mg2 O3 180.0(4) 6_656 2 ?
O1 Mg2 O5 92.1(3) 5_656 5_656 ?
O1 Mg2 O5 87.9(3) . 5_656 ?
O3 Mg2 O5 90.5(3) 6_656 5_656 ?
O3 Mg2 O5 89.5(3) 2 5_656 ?
O1 Mg2 O5 87.9(3) 5_656 . ?
O1 Mg2 O5 92.1(3) . . ?
O3 Mg2 O5 89.5(3) 6_656 . ?
O3 Mg2 O5 90.5(3) 2 . ?
O5 Mg2 O5 180.0(3) 5_656 . ?
O1 Mg2 Mg1 115.3(2) 5_656 . ?
O1 Mg2 Mg1 64.7(2) . . ?
O3 Mg2 Mg1 67.5(2) 6_656 . ?
O3 Mg2 Mg1 112.5(2) 2 . ?
O5 Mg2 Mg1 35.0(2) 5_656 . ?
O5 Mg2 Mg1 145.0(2) . . ?
O1 Mg2 Mg1 64.7(2) 5_656 5_656 ?
O1 Mg2 Mg1 115.3(2) . 5_656 ?
O3 Mg2 Mg1 112.5(2) 6_656 5_656 ?
O3 Mg2 Mg1 67.5(2) 2 5_656 ?
O5 Mg2 Mg1 145.0(2) 5_656 5_656 ?
O5 Mg2 Mg1 35.0(2) . 5_656 ?
Mg1 Mg2 Mg1 180.00(3) . 5_656 ?
O4 Mg1 O1E 173.4(8) 6_656 . ?
O4 Mg1 O1A 86.6(4) 6_656 . ?
O1E Mg1 O1A 87.9(8) . . ?
O4 Mg1 O2 98.2(3) 6_656 . ?
O1E Mg1 O2 79.3(9) . . ?
O1A Mg1 O2 101.4(4) . . ?
O4 Mg1 O5 101.1(3) 6_656 5_656 ?
O1E Mg1 O5 85.3(7) . 5_656 ?
O1A Mg1 O5 160.8(4) . 5_656 ?
O2 Mg1 O5 94.9(3) . 5_656 ?
O4 Mg1 O1B 168.6(5) 6_656 . ?
O1E Mg1 O1B 10.9(9) . . ?
O1A Mg1 O1B 84.1(5) . . ?
O2 Mg1 O1B 90.1(5) . . ?
O5 Mg1 O1B 85.9(5) 5_656 . ?
O4 Mg1 O6 96.0(3) 6_656 5_656 ?
O1E Mg1 O6 88.6(9) . 5_656 ?
O1A Mg1 O6 101.6(4) . 5_656 ?
O2 Mg1 O6 153.5(3) . 5_656 ?
O5 Mg1 O6 60.4(3) 5_656 5_656 ?
O1B Mg1 O6 79.4(5) . 5_656 ?
O4 Mg1 C9 102.6(3) 6_656 5_656 ?
O1E Mg1 C9 83.8(8) . 5_656 ?
O1A Mg1 C9 131.1(4) . 5_656 ?
O2 Mg1 C9 123.8(4) . 5_656 ?
O5 Mg1 C9 30.2(3) 5_656 5_656 ?
O1B Mg1 C9 78.9(5) . 5_656 ?
O6 Mg1 C9 30.4(3) 5_656 5_656 ?
O4 Mg1 Mg2 74.7(2) 6_656 . ?
O1E Mg1 Mg2 110.5(7) . . ?
O1A Mg1 Mg2 160.9(3) . . ?
O2 Mg1 Mg2 78.0(2) . . ?
O5 Mg1 Mg2 33.9(2) 5_656 . ?
O1B Mg1 Mg2 114.9(4) . . ?
O6 Mg1 Mg2 84.5(2) 5_656 . ?
C9 Mg1 Mg2 58.9(3) 5_656 . ?
O1A C1A N1A 130.6(15) . . ?
C1A N1A C2A 126.4(15) . . ?
C1A N1A C3A 112.5(14) . . ?
C2A N1A C3A 121.1(16) . . ?
C1A O1A Mg1 138.3(10) . . ?
O1B C1B N1B 130.0(18) . . ?
C1B N1B C2B 125.2(17) . . ?
C1B N1B C3B 111.6(16) . . ?
C2B N1B C3B 120.7(17) . . ?
C1B O1B Mg1 117.5(15) . . ?
O1D C1D N1D 129.5(19) . . ?
C1D N1D C2D 124.7(18) . . ?
C1D N1D C3D 111.5(16) . . ?
C2D N1D C3D 120.6(18) . . ?
O1E C1E N1E 130.3(17) . . ?
C1E N1E C2E 125.5(16) . . ?
C1E N1E C3E 112.8(16) . . ?
C2E N1E C3E 121.5(17) . . ?
C1E O1E Mg1 135(2) . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1200yy7
_database_code_depnum_ccdc_archive 'CCDC 1016535'
_audit_update_record             
;
2014-07-28 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_date             2014-07-28T23:31:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H43 Co3 N7 O16'
_chemical_formula_sum            'C36 H43 Co3 N7 O16'
_chemical_formula_weight         1006.56
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.1534(12)
_cell_length_b                   25.494(2)
_cell_length_c                   9.7663(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4519.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    2520
_cell_measurement_theta_min      2.977
_cell_measurement_theta_max      62.459
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear dark purple'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2068
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.20502
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0696
_diffrn_orient_matrix_ub_11      0.015539
_diffrn_orient_matrix_ub_12      -0.052231
_diffrn_orient_matrix_ub_13      -0.0738594
_diffrn_orient_matrix_ub_21      -0.0641291
_diffrn_orient_matrix_ub_22      -0.0258882
_diffrn_orient_matrix_ub_23      0.0780362
_diffrn_orient_matrix_ub_31      -0.0533433
_diffrn_orient_matrix_ub_32      0.0159767
_diffrn_orient_matrix_ub_33      -0.1154671
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_number            13300
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.47
_diffrn_reflns_theta_max         62.77
_diffrn_reflns_theta_full        62.5
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.99
_reflns_number_total             3597
_reflns_number_gt                2430
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0841P)²+29.2216P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3597
_refine_ls_number_parameters     281
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.098
_refine_ls_wR_factor_ref         0.2626
_refine_ls_wR_factor_gt          0.2352
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.108

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3096(18) 0.1817(12) 0.321(3) 0.077(8) Uiso 0.33 1 d P A 1
H1M H 0.3544 0.1871 0.3519 0.092 Uiso 0.33 1 calc PR A 1
H1N H 0.279 0.2082 0.3113 0.092 Uiso 0.33 1 calc PR A 1
C2 C 0.3295(4) 0.0852(4) 0.2960(8) 0.038(2) Uani 0.33 1 d P A 1
C3 C 0.2861(5) 0.1289(4) 0.2850(12) 0.058(3) Uani 0.33 1 d P A 1
C4 C 0.2188(5) 0.1268(4) 0.2137(12) 0.054(3) Uani 0.33 1 d P A 1
H4 H 0.1897 0.1576 0.2031 0.065 Uiso 0.33 1 calc PR A 1
C5 C 0.1954(4) 0.0800(3) 0.1598(8) 0.0377(19) Uani 0.33 1 d P A 1
C6 C 0.2391(5) 0.0355(4) 0.1724(12) 0.058(3) Uani 0.33 1 d P A 1
H6 H 0.2231 0.003 0.1352 0.069 Uiso 0.33 1 calc PR A 1
C7 C 0.3056(5) 0.0388(4) 0.2387(13) 0.062(3) Uani 0.33 1 d P A 1
H7 H 0.3358 0.0085 0.2453 0.074 Uiso 0.33 1 calc PR A 1
N1' N 0.1864(16) 0.1753(12) 0.183(3) 0.072(8) Uiso 0.33 1 d P A 2
H1M' H 0.149 0.1769 0.1254 0.086 Uiso 0.33 1 calc PR A 2
H1N' H 0.2035 0.2043 0.22 0.086 Uiso 0.33 1 calc PR A 2
C2' C 0.3295(4) 0.0852(4) 0.2960(8) 0.038(2) Uani 0.33 1 d P A 2
C3' C 0.2861(5) 0.1289(4) 0.2850(12) 0.058(3) Uani 0.33 1 d P A 2
H3' H 0.3016 0.1609 0.3257 0.069 Uiso 0.33 1 calc PR A 2
C4' C 0.2188(5) 0.1268(4) 0.2137(12) 0.054(3) Uani 0.33 1 d P A 2
C5' C 0.1954(4) 0.0800(3) 0.1598(8) 0.0377(19) Uani 0.33 1 d P A 2
C6' C 0.2391(5) 0.0355(4) 0.1724(12) 0.058(3) Uani 0.33 1 d P A 2
H6' H 0.2231 0.003 0.1352 0.069 Uiso 0.33 1 calc PR A 2
C7' C 0.3056(5) 0.0388(4) 0.2387(13) 0.062(3) Uani 0.33 1 d P A 2
H7' H 0.3358 0.0085 0.2453 0.074 Uiso 0.33 1 calc PR A 2
N1" N 0.2274(16) -0.0059(11) 0.084(3) 0.071(8) Uiso 0.33 1 d P A 3
H1M" H 0.2622 -0.0294 0.0714 0.086 Uiso 0.33 1 calc PR A 3
H1N" H 0.1852 -0.0087 0.0406 0.086 Uiso 0.33 1 calc PR A 3
C2" C 0.3295(4) 0.0852(4) 0.2960(8) 0.038(2) Uani 0.33 1 d P A 3
C3" C 0.2861(5) 0.1289(4) 0.2850(12) 0.058(3) Uani 0.33 1 d P A 3
H3" H 0.3016 0.1609 0.3257 0.069 Uiso 0.33 1 calc PR A 3
C4" C 0.2188(5) 0.1268(4) 0.2137(12) 0.054(3) Uani 0.33 1 d P A 3
H4" H 0.1897 0.1576 0.2031 0.065 Uiso 0.33 1 calc PR A 3
C5" C 0.1954(4) 0.0800(3) 0.1598(8) 0.0377(19) Uani 0.33 1 d P A 3
C6" C 0.2391(5) 0.0355(4) 0.1724(12) 0.058(3) Uani 0.33 1 d P A 3
C7" C 0.3056(5) 0.0388(4) 0.2387(13) 0.062(3) Uani 0.33 1 d P A 3
H7" H 0.3358 0.0085 0.2453 0.074 Uiso 0.33 1 calc PR A 3
C10 C 0.4874(5) -0.0316(4) 0.1150(9) 0.048(2) Uani 1 1 d . . .
C11 C 0.5474(5) 0.0014(4) 0.1110(9) 0.051(2) Uani 1 1 d . . .
H11 H 0.5804 0.0021 0.1864 0.061 Uiso 1 1 calc R . .
C12 C 0.4390(5) -0.0342(5) 0.0024(9) 0.050(2) Uani 0.5 1 d P . 1
N2 N 0.3742(9) -0.0661(8) 0.0009(18) 0.067(5) Uani 0.5 1 d P B 1
H2A H 0.3441 -0.0649 -0.0696 0.08 Uiso 0.5 1 calc PR B 1
H2B H 0.3645 -0.0869 0.0705 0.08 Uiso 0.5 1 calc PR B 1
C12' C 0.4390(5) -0.0342(5) 0.0024(9) 0.050(2) Uani 0.5 1 d P . 2
H12 H 0.3982 -0.0575 0.0029 0.061 Uiso 0.5 1 calc PR . 2
C1 C 0.4023(5) 0.0864(4) 0.3722(9) 0.044(2) Uani 1 1 d . . .
O1 O 0.4403(3) 0.0459(3) 0.3676(6) 0.0473(16) Uani 1 1 d . A .
O2 O 0.4201(3) 0.1281(3) 0.4325(7) 0.0498(16) Uani 1 1 d . A .
C8 C 0.1229(4) 0.0769(4) 0.0812(9) 0.039(2) Uani 1 1 d . . .
O3 O 0.0994(3) 0.0314(3) 0.0542(7) 0.0529(17) Uani 1 1 d . . .
O4 O 0.0919(3) 0.1193(3) 0.0533(6) 0.0494(17) Uani 1 1 d . . .
C9 C 0.4776(5) -0.0661(4) 0.2347(8) 0.042(2) Uani 1 1 d . . .
O5 O 0.5178(3) -0.0580(3) 0.3440(6) 0.0487(17) Uani 1 1 d . . .
O6 O 0.4352(4) -0.1040(3) 0.2351(7) 0.0633(19) Uani 1 1 d . . .
Co1 Co 0.5 0 0.5 0.0341(5) Uani 1 2 d S . .
Co2 Co 0.50380(6) 0.12929(5) 0.56480(14) 0.0361(4) Uani 1 1 d . . .
C1A C 0.5096(11) 0.2476(6) 0.6031(19) 0.078(6) Uiso 0.633(12) 1 d PD A 1
H1A H 0.4718 0.245 0.6701 0.094 Uiso 0.633(12) 1 calc PR A 1
C2A C 0.5023(16) 0.3369(9) 0.641(3) 0.128(10) Uiso 0.633(12) 1 d PD A 1
H2Z H 0.5257 0.3691 0.6081 0.193 Uiso 0.633(12) 1 calc PR A 1
H2Y H 0.5101 0.3336 0.7402 0.193 Uiso 0.633(12) 1 calc PR A 1
H2C H 0.4494 0.3381 0.6219 0.193 Uiso 0.633(12) 1 calc PR A 1
C3A C 0.5982(14) 0.2981(10) 0.479(3) 0.121(10) Uiso 0.633(12) 1 d PD A 1
H3A H 0.609 0.3355 0.4668 0.182 Uiso 0.633(12) 1 calc PR A 1
H3B H 0.5867 0.2822 0.3906 0.182 Uiso 0.633(12) 1 calc PR A 1
H3C H 0.6413 0.2806 0.5192 0.182 Uiso 0.633(12) 1 calc PR A 1
N1A N 0.5345(9) 0.2921(5) 0.5725(17) 0.079(5) Uiso 0.633(12) 1 d PD A 1
O1A O 0.5336(6) 0.2060(4) 0.5471(12) 0.062(3) Uiso 0.633(12) 1 d PD A 1
C1C C 0.4672(14) 0.2380(8) 0.552(3) 0.065(8) Uiso 0.367(12) 1 d PD A 2
H1C H 0.4334 0.2256 0.4849 0.078 Uiso 0.367(12) 1 calc PR A 2
C2C C 0.427(2) 0.3204(12) 0.490(5) 0.133(19) Uiso 0.367(12) 1 d PD A 2
H2D H 0.4357 0.357 0.5155 0.199 Uiso 0.367(12) 1 calc PR A 2
H2E H 0.3757 0.311 0.5122 0.199 Uiso 0.367(12) 1 calc PR A 2
H2F H 0.4349 0.316 0.3916 0.199 Uiso 0.367(12) 1 calc PR A 2
C3C C 0.525(3) 0.3077(14) 0.674(5) 0.16(2) Uiso 0.367(12) 1 d PD A 2
H3D H 0.5203 0.346 0.6771 0.24 Uiso 0.367(12) 1 calc PR A 2
H3E H 0.576 0.2981 0.6551 0.24 Uiso 0.367(12) 1 calc PR A 2
H3F H 0.51 0.293 0.7628 0.24 Uiso 0.367(12) 1 calc PR A 2
N1C N 0.4765(13) 0.2866(7) 0.565(2) 0.072(8) Uiso 0.367(12) 1 d PD A 2
O1C O 0.5016(11) 0.2049(6) 0.625(2) 0.057(5) Uiso 0.367(12) 1 d PD A 2
C1B C 0.3593(8) 0.1331(7) 0.7128(18) 0.061(5) Uiso 0.538(11) 1 d PD A 1
H1B H 0.344 0.1156 0.6318 0.073 Uiso 0.538(11) 1 calc PR A 1
C2B C 0.2500(15) 0.1031(13) 0.803(3) 0.116(12) Uiso 0.538(11) 1 d PD A 1
H2G H 0.2205 0.1073 0.8866 0.174 Uiso 0.538(11) 1 calc PR A 1
H2H H 0.262 0.0659 0.7904 0.174 Uiso 0.538(11) 1 calc PR A 1
H2I H 0.2219 0.1157 0.7242 0.174 Uiso 0.538(11) 1 calc PR A 1
C3B C 0.347(2) 0.148(2) 0.952(3) 0.33(4) Uiso 0.538(11) 1 d PD A 1
H3G H 0.3072 0.1466 1.0198 0.499 Uiso 0.538(11) 1 calc PR A 1
H3H H 0.3677 0.1831 0.948 0.499 Uiso 0.538(11) 1 calc PR A 1
H3I H 0.3856 0.1227 0.9785 0.499 Uiso 0.538(11) 1 calc PR A 1
N1B N 0.3175(10) 0.1331(9) 0.816(2) 0.125(10) Uiso 0.538(11) 1 d PD A 1
O1B O 0.4214(6) 0.1560(4) 0.7148(12) 0.050(3) Uiso 0.538(11) 1 d PD A 1
C1D C 0.295(2) 0.1869(12) 0.663(3) 0.139(16) Uiso 0.462(11) 1 d PD A 2
H1D H 0.327 0.1669 0.6066 0.167 Uiso 0.462(11) 1 calc PR A 2
C2D C 0.208(2) 0.1974(14) 0.832(4) 0.139(15) Uiso 0.462(11) 1 d PD A 2
H2J H 0.1845 0.1767 0.9043 0.209 Uiso 0.462(11) 1 calc PR A 2
H2K H 0.1708 0.2098 0.7675 0.209 Uiso 0.462(11) 1 calc PR A 2
H2L H 0.2335 0.2275 0.8731 0.209 Uiso 0.462(11) 1 calc PR A 2
C3D C 0.260(4) 0.1071(14) 0.772(8) 0.37(8) Uiso 0.462(11) 1 d PD A 2
H3J H 0.2291 0.097 0.8502 0.549 Uiso 0.462(11) 1 calc PR A 2
H3K H 0.3103 0.0942 0.7871 0.549 Uiso 0.462(11) 1 calc PR A 2
H3L H 0.2401 0.0919 0.6882 0.549 Uiso 0.462(11) 1 calc PR A 2
N1D N 0.2613(14) 0.1650(9) 0.760(2) 0.106(9) Uiso 0.462(11) 1 d PD A 2
O1D O 0.2858(19) 0.2356(12) 0.639(3) 0.181(14) Uiso 0.462(11) 1 d PD A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C3 1.45(3) . ?
C2 C3 1.369(13) . ?
C2 C7 1.378(13) . ?
C2 C1 1.517(11) . ?
C3 C4 1.408(13) . ?
C4 C5 1.371(13) . ?
C5 C6 1.391(13) . ?
C5 C8 1.526(11) . ?
C6 C7 1.372(14) . ?
C10 C11 1.376(13) . ?
C10 C12 1.409(13) . ?
C10 C9 1.475(13) . ?
C11 C12' 1.409(14) 5_655 ?
C11 C12 1.409(14) 5_655 ?
C12 C11 1.409(14) 5_655 ?
C12 N2 1.430(19) . ?
C1 O1 1.242(11) . ?
C1 O2 1.256(12) . ?
O1 Co1 2.053(6) . ?
O2 Co2 1.994(6) . ?
C8 O4 1.250(11) . ?
C8 O3 1.265(11) . ?
O3 Co1 2.043(6) 2_554 ?
O4 Co2 1.988(6) 6_556 ?
C9 O6 1.234(11) . ?
C9 O5 1.309(10) . ?
O5 Co2 2.061(7) 5_656 ?
O5 Co1 2.148(7) . ?
O6 Co2 2.337(7) 5_656 ?
Co1 O3 2.043(6) 2 ?
Co1 O3 2.043(6) 6_656 ?
Co1 O1 2.053(6) 5_656 ?
Co1 O5 2.148(7) 5_656 ?
Co2 O4 1.988(6) 6_656 ?
Co2 O1C 2.017(17) . ?
Co2 O1A 2.037(11) . ?
Co2 O5 2.061(7) 5_656 ?
Co2 O1B 2.202(11) . ?
Co2 O6 2.337(7) 5_656 ?
C1A N1A 1.258(17) . ?
C1A O1A 1.269(13) . ?
C2A N1A 1.45(2) . ?
C3A N1A 1.48(3) . ?
C1C N1C 1.259(17) . ?
C1C O1C 1.272(13) . ?
C2C N1C 1.45(2) . ?
C3C N1C 1.48(3) . ?
C1B N1B 1.261(17) . ?
C1B O1B 1.270(13) . ?
C2B N1B 1.45(2) . ?
C3B N1B 1.48(3) . ?
C1D N1D 1.262(17) . ?
C1D O1D 1.272(13) . ?
C2D N1D 1.45(2) . ?
C3D N1D 1.48(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 C7 119.0(8) . . ?
C3 C2 C1 121.5(8) . . ?
C7 C2 C1 119.5(8) . . ?
C2 C3 C4 120.5(9) . . ?
C2 C3 N1 124.5(15) . . ?
C4 C3 N1 114.1(15) . . ?
C5 C4 C3 119.4(9) . . ?
C4 C5 C6 120.0(8) . . ?
C4 C5 C8 120.3(8) . . ?
C6 C5 C8 119.6(8) . . ?
C7 C6 C5 119.5(9) . . ?
C6 C7 C2 121.5(9) . . ?
C11 C10 C12 120.0(9) . . ?
C11 C10 C9 118.9(8) . . ?
C12 C10 C9 121.0(9) . . ?
C10 C11 C12' 121.6(9) . 5_655 ?
C10 C11 C12 121.6(9) . 5_655 ?
C12' C11 C12 0.0(11) 5_655 5_655 ?
C11 C12 C10 118.4(9) 5_655 . ?
C11 C12 N2 118.2(10) 5_655 . ?
C10 C12 N2 123.2(11) . . ?
O1 C1 O2 125.2(8) . . ?
O1 C1 C2 116.7(9) . . ?
O2 C1 C2 118.1(8) . . ?
C1 O1 Co1 138.1(6) . . ?
C1 O2 Co2 120.8(6) . . ?
O4 C8 O3 126.6(8) . . ?
O4 C8 C5 117.0(8) . . ?
O3 C8 C5 116.4(8) . . ?
C8 O3 Co1 135.4(6) . 2_554 ?
C8 O4 Co2 126.8(6) . 6_556 ?
O6 C9 O5 117.9(8) . . ?
O6 C9 C10 123.1(8) . . ?
O5 C9 C10 119.0(8) . . ?
C9 O5 Co2 96.1(6) . 5_656 ?
C9 O5 Co1 127.1(6) . . ?
Co2 O5 Co1 105.8(2) 5_656 . ?
C9 O6 Co2 85.6(5) . 5_656 ?
O3 Co1 O3 180.0(4) 2 6_656 ?
O3 Co1 O1 94.5(3) 2 5_656 ?
O3 Co1 O1 85.5(3) 6_656 5_656 ?
O3 Co1 O1 85.5(3) 2 . ?
O3 Co1 O1 94.5(3) 6_656 . ?
O1 Co1 O1 180.0000(10) 5_656 . ?
O3 Co1 O5 92.7(2) 2 . ?
O3 Co1 O5 87.3(2) 6_656 . ?
O1 Co1 O5 88.5(2) 5_656 . ?
O1 Co1 O5 91.5(2) . . ?
O3 Co1 O5 87.3(2) 2 5_656 ?
O3 Co1 O5 92.7(2) 6_656 5_656 ?
O1 Co1 O5 91.5(2) 5_656 5_656 ?
O1 Co1 O5 88.5(2) . 5_656 ?
O5 Co1 O5 180.0000(10) . 5_656 ?
O4 Co2 O2 103.6(3) 6_656 . ?
O4 Co2 O1C 108.0(6) 6_656 . ?
O2 Co2 O1C 101.0(5) . . ?
O4 Co2 O1A 81.9(4) 6_656 . ?
O2 Co2 O1A 99.3(4) . . ?
O1C Co2 O1A 27.4(6) . . ?
O4 Co2 O5 107.0(3) 6_656 5_656 ?
O2 Co2 O5 97.0(3) . 5_656 ?
O1C Co2 O5 135.3(6) . 5_656 ?
O1A Co2 O5 159.0(4) . 5_656 ?
O4 Co2 O1B 166.4(4) 6_656 . ?
O2 Co2 O1B 85.3(4) . . ?
O1C Co2 O1B 59.7(7) . . ?
O1A Co2 O1B 86.5(4) . . ?
O5 Co2 O1B 81.7(3) 5_656 . ?
O4 Co2 O6 94.0(3) 6_656 5_656 ?
O2 Co2 O6 153.9(3) . 5_656 ?
O1C Co2 O6 91.6(5) . 5_656 ?
O1A Co2 O6 102.1(4) . 5_656 ?
O5 Co2 O6 59.0(2) 5_656 5_656 ?
O1B Co2 O6 81.4(4) . 5_656 ?
N1A C1A O1A 121.9(13) . . ?
C1A N1A C2A 117.2(13) . . ?
C1A N1A C3A 121.3(14) . . ?
C2A N1A C3A 121.3(16) . . ?
C1A O1A Co2 132.4(10) . . ?
N1C C1C O1C 121.9(14) . . ?
C1C N1C C2C 116.7(14) . . ?
C1C N1C C3C 120.8(16) . . ?
C2C N1C C3C 121.2(17) . . ?
C1C O1C Co2 118.5(13) . . ?
N1B C1B O1B 121.5(13) . . ?
C1B N1B C2B 116.2(14) . . ?
C1B N1B C3B 119.9(16) . . ?
C2B N1B C3B 120.9(17) . . ?
C1B O1B Co2 116.8(10) . . ?
N1D C1D O1D 120.7(13) . . ?
C1D N1D C2D 115.6(13) . . ?
C1D N1D C3D 120.6(16) . . ?
C2D N1D C3D 121.3(17) . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1045yy3
_database_code_depnum_ccdc_archive 'CCDC 1016536'
_audit_update_record             
;
2014-07-28 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;

_audit_creation_date             2014-07-29T00:05:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C11 H12 N2 O5 Sr1'
_chemical_formula_sum            'C11 H12 N2 O5 Sr'
_chemical_formula_weight         339.85
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m n b'
_symmetry_space_group_name_Hall  '-P 2bc 2a'
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.2674(12)
_cell_length_b                   7.3169(3)
_cell_length_c                   9.9574(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1330.91(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    902
_cell_measurement_theta_min      3.448
_cell_measurement_theta_max      26.62
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.97969
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 16.0696
_diffrn_orient_matrix_ub_11      0.015633
_diffrn_orient_matrix_ub_12      -0.0164712
_diffrn_orient_matrix_ub_13      0.0640463
_diffrn_orient_matrix_ub_21      0.0324028
_diffrn_orient_matrix_ub_22      0.0457196
_diffrn_orient_matrix_ub_23      -0.020267
_diffrn_orient_matrix_ub_31      -0.0146456
_diffrn_orient_matrix_ub_32      0.0839045
_diffrn_orient_matrix_ub_33      0.0235676
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_number            3717
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_reflns_number_total             1587
_reflns_number_gt                1376
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0315P)²+11.7436P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1587
_refine_ls_number_parameters     104
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.147
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.997
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.143

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4768(15) 0.843(3) 0.110(3) 0.20(2) Uani 0.5 1 d P . .
H1A H 0.4397 0.9086 0.0873 0.241 Uiso 0.5 1 calc PR . .
H1B H 0.5075 0.8832 0.1682 0.241 Uiso 0.5 1 calc PR . .
C1 C 0.3727(4) 0.7038(9) -0.0887(7) 0.0267(14) Uani 1 1 d . . .
C2 C 0.4391(4) 0.6019(8) -0.0422(7) 0.0249(14) Uani 1 1 d . . .
C3 C 0.5466(5) 0.5675(12) 0.0931(9) 0.056(3) Uani 1 1 d . . .
H3 H 0.578 0.6146 0.1579 0.067 Uiso 1 1 calc R . .
C4 C 0.4869(5) 0.6737(11) 0.0526(10) 0.061(3) Uani 1 1 d . . .
H4 H 0.4794 0.7897 0.0882 0.073 Uiso 0.5 1 d PR . .
O1 O 0.3338(3) 0.6351(6) -0.1796(5) 0.0348(12) Uani 1 1 d . . .
O2 O 0.3574(4) 0.8558(8) -0.0389(7) 0.060(2) Uani 1 1 d . . .
Sr1 Sr 0.25 0.92934(10) -0.19731(8) 0.0172(2) Uani 1 2 d S . .
O3 O 0.25 1.2432(9) -0.0702(7) 0.044(2) Uani 1 2 d S . .
N2 N 0.2982(11) 1.358(2) 0.1321(12) 0.063(5) Uani 0.5 1 d PD . .
C5 C 0.2945(16) 1.274(4) 0.0257(19) 0.114(12) Uani 0.5 1 d P . .
H5 H 0.3383 1.2138 0.0095 0.137 Uiso 0.5 1 d PR . .
C6 C 0.3640(18) 1.335(6) 0.217(4) 0.22(2) Uiso 0.5 1 d PD . .
H6A H 0.3592 1.4035 0.2985 0.326 Uiso 0.5 1 d PR . .
H6B H 0.4059 1.3779 0.1677 0.326 Uiso 0.5 1 d PR . .
H6C H 0.3702 1.2078 0.2377 0.326 Uiso 0.5 1 d PR . .
C7 C 0.25 1.514(5) 0.161(7) 0.60(7) Uiso 1 2 d SD . .
H7A H 0.2642 1.5639 0.2467 0.893 Uiso 0.5 1 d PR . .
H7B H 0.2003 1.4721 0.1662 0.893 Uiso 0.5 1 d PR . .
H7C H 0.25 1.6068 0.0936 0.893 Uiso 1 2 d SR . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.376(18) . ?
N1 H1A 0.86 . ?
N1 H1B 0.86 . ?
N1 H4 0.4481 . ?
C1 O2 1.249(8) . ?
C1 O1 1.255(8) . ?
C1 C2 1.498(9) . ?
C1 Sr1 2.986(7) . ?
C2 C3 1.364(10) 5_665 ?
C2 C4 1.388(10) . ?
C3 C2 1.364(10) 5_665 ?
C3 C4 1.398(11) . ?
C3 H3 0.93 . ?
C4 H4 0.93 . ?
O1 Sr1 2.473(5) 6 ?
O1 Sr1 2.648(5) . ?
O2 Sr1 2.575(5) . ?
Sr1 O1 2.473(5) 6_565 ?
Sr1 O1 2.473(5) 4_554 ?
Sr1 O2 2.575(5) 7_655 ?
Sr1 O3 2.622(7) . ?
Sr1 O1 2.648(5) 7_655 ?
Sr1 O3 2.686(7) 6 ?
Sr1 C1 2.986(7) 7_655 ?
Sr1 Sr1 3.8059(5) 6 ?
Sr1 Sr1 3.8059(5) 6_565 ?
O3 C5 1.28(2) . ?
O3 C5 1.28(2) 7_655 ?
O3 Sr1 2.686(7) 6_565 ?
N2 C5 1.23(2) . ?
N2 C7 1.47(2) . ?
N2 C6 1.478(18) . ?
N2 N2 1.76(4) 7_655 ?
C5 C5 1.63(6) 7_655 ?
C5 H5 0.93 . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 N2 1.47(2) 7_655 ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.9572 . ?

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
C4 N1 H1A 120 . . ?
C4 N1 H1B 120 . . ?
H1A N1 H1B 120 . . ?
C4 N1 H4 4.6 . . ?
H1A N1 H4 116.3 . . ?
H1B N1 H4 123.7 . . ?
O2 C1 O1 121.1(6) . . ?
O2 C1 C2 120.1(6) . . ?
O1 C1 C2 118.8(6) . . ?
O2 C1 Sr1 59.0(4) . . ?
O1 C1 Sr1 62.3(3) . . ?
C2 C1 Sr1 174.5(5) . . ?
C3 C2 C4 118.5(6) 5_665 . ?
C3 C2 C1 119.5(6) 5_665 . ?
C4 C2 C1 122.1(6) . . ?
C2 C3 C4 123.1(7) 5_665 . ?
C2 C3 H3 118.4 5_665 . ?
C4 C3 H3 118.4 . . ?
N1 C4 C2 122.5(10) . . ?
N1 C4 C3 119.0(10) . . ?
C2 C4 C3 118.4(7) . . ?
N1 C4 H4 2.2 . . ?
C2 C4 H4 120.7 . . ?
C3 C4 H4 120.9 . . ?
C1 O1 Sr1 162.1(5) . 6 ?
C1 O1 Sr1 92.8(4) . . ?
Sr1 O1 Sr1 95.96(15) 6 . ?
C1 O2 Sr1 96.5(4) . . ?
O1 Sr1 O1 76.5(2) 6_565 4_554 ?
O1 Sr1 O2 87.6(2) 6_565 . ?
O1 Sr1 O2 154.55(17) 4_554 . ?
O1 Sr1 O2 154.55(17) 6_565 7_655 ?
O1 Sr1 O2 87.6(2) 4_554 7_655 ?
O2 Sr1 O2 99.3(4) . 7_655 ?
O1 Sr1 O3 72.90(16) 6_565 . ?
O1 Sr1 O3 72.90(16) 4_554 . ?
O2 Sr1 O3 83.53(16) . . ?
O2 Sr1 O3 83.53(16) 7_655 . ?
O1 Sr1 O1 152.41(10) 6_565 7_655 ?
O1 Sr1 O1 99.77(17) 4_554 7_655 ?
O2 Sr1 O1 103.31(19) . 7_655 ?
O2 Sr1 O1 49.34(15) 7_655 7_655 ?
O3 Sr1 O1 132.84(14) . 7_655 ?
O1 Sr1 O1 99.77(17) 6_565 . ?
O1 Sr1 O1 152.41(10) 4_554 . ?
O2 Sr1 O1 49.34(15) . . ?
O2 Sr1 O1 103.31(19) 7_655 . ?
O3 Sr1 O1 132.84(14) . . ?
O1 Sr1 O1 70.7(2) 7_655 . ?
O1 Sr1 O3 83.21(17) 6_565 6 ?
O1 Sr1 O3 83.21(17) 4_554 6 ?
O2 Sr1 O3 114.96(15) . 6 ?
O2 Sr1 O3 114.96(15) 7_655 6 ?
O3 Sr1 O3 149.3(2) . 6 ?
O1 Sr1 O3 69.20(16) 7_655 6 ?
O1 Sr1 O3 69.20(16) . 6 ?
O1 Sr1 C1 92.92(17) 6_565 . ?
O1 Sr1 C1 168.78(18) 4_554 . ?
O2 Sr1 C1 24.57(17) . . ?
O2 Sr1 C1 103.6(2) 7_655 . ?
O3 Sr1 C1 108.01(16) . . ?
O1 Sr1 C1 87.75(17) 7_655 . ?
O1 Sr1 C1 24.83(15) . . ?
O3 Sr1 C1 91.82(16) 6 . ?
O1 Sr1 C1 168.78(18) 6_565 7_655 ?
O1 Sr1 C1 92.92(17) 4_554 7_655 ?
O2 Sr1 C1 103.6(2) . 7_655 ?
O2 Sr1 C1 24.57(17) 7_655 7_655 ?
O3 Sr1 C1 108.01(16) . 7_655 ?
O1 Sr1 C1 24.83(15) 7_655 7_655 ?
O1 Sr1 C1 87.75(17) . 7_655 ?
O3 Sr1 C1 91.82(16) 6 7_655 ?
C1 Sr1 C1 97.3(3) . 7_655 ?
O1 Sr1 Sr1 116.66(11) 6_565 6 ?
O1 Sr1 Sr1 116.66(11) 4_554 6 ?
O2 Sr1 Sr1 88.17(12) . 6 ?
O2 Sr1 Sr1 88.17(12) 7_655 6 ?
O3 Sr1 Sr1 167.14(16) . 6 ?
O1 Sr1 Sr1 40.25(10) 7_655 6 ?
O1 Sr1 Sr1 40.25(10) . 6 ?
O3 Sr1 Sr1 43.52(15) 6 6 ?
C1 Sr1 Sr1 64.44(12) . 6 ?
C1 Sr1 Sr1 64.44(12) 7_655 6 ?
O1 Sr1 Sr1 43.79(11) 6_565 6_565 ?
O1 Sr1 Sr1 43.79(10) 4_554 6_565 ?
O2 Sr1 Sr1 111.70(14) . 6_565 ?
O2 Sr1 Sr1 111.70(14) 7_655 6_565 ?
O3 Sr1 Sr1 44.86(15) . 6_565 ?
O1 Sr1 Sr1 143.12(12) 7_655 6_565 ?
O1 Sr1 Sr1 143.12(12) . 6_565 ?
O3 Sr1 Sr1 104.48(15) 6 6_565 ?
C1 Sr1 Sr1 129.13(13) . 6_565 ?
C1 Sr1 Sr1 129.13(13) 7_655 6_565 ?
Sr1 Sr1 Sr1 147.99(5) 6 6_565 ?
C5 O3 C5 79(3) . 7_655 ?
C5 O3 Sr1 121.3(15) . . ?
C5 O3 Sr1 121.3(15) 7_655 . ?
C5 O3 Sr1 123.7(9) . 6_565 ?
C5 O3 Sr1 123.7(9) 7_655 6_565 ?
Sr1 O3 Sr1 91.6(2) . 6_565 ?
C5 N2 C7 122(3) . . ?
C5 N2 C6 119(3) . . ?
C7 N2 C6 117.5(19) . . ?
C5 N2 N2 86.8(17) . 7_655 ?
C7 N2 N2 53.2(11) . 7_655 ?
C6 N2 N2 144(2) . 7_655 ?
N2 C5 O3 141(3) . . ?
N2 C5 C5 93.2(17) . 7_655 ?
O3 C5 C5 50.4(13) . 7_655 ?
N2 C5 H5 109.9 . . ?
O3 C5 H5 109.5 . . ?
C5 C5 H5 149.4 7_655 . ?
N2 C6 H6A 110.5 . . ?
N2 C6 H6B 108.7 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.3 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 N2 74(2) 7_655 . ?
N2 C7 H7A 129.2 7_655 . ?
N2 C7 H7A 108 . . ?
N2 C7 H7B 36.4 7_655 . ?
N2 C7 H7B 109.2 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 114.2 7_655 . ?
N2 C7 H7C 114.2 . . ?
H7A C7 H7C 110.8 . . ?
H7B C7 H7C 105.2 . . ?

# END of CIF

