# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
# 
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data_bn2871
_database_code_depnum_ccdc_archive 'CCDC 993842'
_audit_update_record             
;
2014-03-26 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H24 Ca2 Cl2 N14 O12'
_chemical_formula_weight         611.43

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   8.194(2)
_cell_length_b                   11.411(3)
_cell_length_c                   12.541(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.915(3)
_cell_angle_gamma                90.00
_cell_volume                     1155.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4146
_cell_measurement_theta_min      2.430
_cell_measurement_theta_max      31.482

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.7823
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13498
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         31.48
_reflns_number_total             3810
_reflns_number_gt                3254
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0463P)²+0.1160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    X,Y,Z,Ueq
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3810
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
Ca1 Ca 0.58424(4) 0.35382(3) 0.45336(2) 0.01332(8) Uani 1 1 d . . .
Cl1 Cl 0.88795(5) 0.52325(3) 0.82108(3) 0.02088(10) Uani 1 1 d . . .
O1 O 0.65591(13) 0.56116(9) 0.48601(9) 0.0154(2) Uani 1 1 d . . .
O2 O 0.82831(14) 0.33777(10) 0.37864(10) 0.0204(2) Uani 1 1 d . . .
O3 O 0.51781(14) 0.47350(9) 0.28227(9) 0.0188(2) Uani 1 1 d . . .
O4 O 0.47765(15) 0.28789(10) 0.25693(10) 0.0223(3) Uani 1 1 d . . .
O5 O 0.50500(15) 0.40096(11) 0.12103(9) 0.0211(2) Uani 1 1 d . . .
O6 O 0.72504(16) 0.35095(11) 0.63433(10) 0.0198(2) Uani 1 1 d . . .
N1 N 0.62743(18) 0.79526(12) 0.50146(13) 0.0189(3) Uani 1 1 d . . .
N2 N 0.75044(18) 0.74244(12) 0.45188(12) 0.0208(3) Uani 1 1 d . . .
N3 N 0.87440(18) 0.58123(14) 0.39633(14) 0.0247(3) Uani 1 1 d . . .
N4 N 0.70033(18) 0.14167(12) 0.44522(12) 0.0174(3) Uani 1 1 d . . .
N5 N 0.83252(18) 0.14006(12) 0.38642(12) 0.0201(3) Uani 1 1 d . . .
N6 N 1.01849(19) 0.23687(15) 0.30254(13) 0.0243(3) Uani 1 1 d . . .
N7 N 0.49966(16) 0.38798(11) 0.21911(11) 0.0156(2) Uani 1 1 d . . .
C1 C 0.75666(18) 0.62482(13) 0.44619(13) 0.0153(3) Uani 1 1 d . . .
C2 C 0.88994(19) 0.24232(13) 0.35592(13) 0.0162(3) Uani 1 1 d . . .
H1A H 0.673(3) 0.834(2) 0.5629(19) 0.037(6) Uiso 1 1 d . . .
H1B H 0.572(3) 0.846(2) 0.4509(18) 0.032(6) Uiso 1 1 d . . .
H2N H 0.824(3) 0.786(2) 0.4313(18) 0.030(6) Uiso 1 1 d . . .
H3A H 0.881(3) 0.505(2) 0.3883(19) 0.044(7) Uiso 1 1 d . . .
H3B H 0.932(3) 0.627(2) 0.3622(19) 0.040(7) Uiso 1 1 d . . .
H4A H 0.735(3) 0.1083(18) 0.5078(19) 0.024(5) Uiso 1 1 d . . .
H4B H 0.622(3) 0.094(2) 0.4114(19) 0.037(6) Uiso 1 1 d . . .
H5N H 0.878(3) 0.0756(19) 0.3778(17) 0.024(5) Uiso 1 1 d . . .
H6A H 1.043(3) 0.297(2) 0.2764(17) 0.026(6) Uiso 1 1 d . . .
H6B H 1.040(3) 0.174(2) 0.2757(18) 0.030(6) Uiso 1 1 d . . .
H06A H 0.784(3) 0.302(2) 0.665(2) 0.047(8) Uiso 1 1 d . . .
H06B H 0.757(3) 0.411(2) 0.676(2) 0.042(7) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O2 2.3573(13) . ?
Ca1 O6 2.3625(14) . ?
Ca1 O1 2.4305(12) 3_666 ?
Ca1 O1 2.4551(12) . ?
Ca1 O3 2.5225(13) . ?
Ca1 N1 2.5615(15) 3_666 ?
Ca1 O4 2.5800(14) . ?
Ca1 N4 2.6093(15) . ?
Ca1 N7 2.9260(15) . ?
Ca1 C2 3.2313(17) . ?
Ca1 Ca1 3.8679(9) 3_666 ?
O1 C1 1.2651(18) . ?
O1 Ca1 2.4305(12) 3_666 ?
O2 C2 1.2538(19) . ?
O3 N7 1.2496(17) . ?
O4 N7 1.2614(17) . ?
O5 N7 1.2472(17) . ?
O6 H06A 0.79(3) . ?
O6 H06B 0.87(3) . ?
N1 N2 1.4077(19) . ?
N1 Ca1 2.5615(15) 3_666 ?
N1 H1A 0.91(2) . ?
N1 H1B 0.92(2) . ?
N2 C1 1.345(2) . ?
N2 H2N 0.86(2) . ?
N3 C1 1.333(2) . ?
N3 H3A 0.88(3) . ?
N3 H3B 0.86(3) . ?
N4 N5 1.4116(19) . ?
N4 H4A 0.87(2) . ?
N4 H4B 0.90(2) . ?
N5 C2 1.338(2) . ?
N5 H5N 0.84(2) . ?
N6 C2 1.343(2) . ?
N6 H6A 0.80(2) . ?
N6 H6B 0.82(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
O2 Ca1 O6 94.21(5) . . ?
O2 Ca1 O1 160.63(4) . 3_666 ?
O6 Ca1 O1 89.59(4) . 3_666 ?
O2 Ca1 O1 86.91(4) . . ?
O6 Ca1 O1 77.87(4) . . ?
O1 Ca1 O1 75.31(4) 3_666 . ?
O2 Ca1 O3 77.15(4) . . ?
O6 Ca1 O3 145.36(4) . . ?
O1 Ca1 O3 88.98(4) 3_666 . ?
O1 Ca1 O3 68.32(4) . . ?
O2 Ca1 N1 133.59(4) . 3_666 ?
O6 Ca1 N1 90.89(5) . 3_666 ?
O1 Ca1 N1 65.18(4) 3_666 3_666 ?
O1 Ca1 N1 139.00(4) . 3_666 ?
O3 Ca1 N1 119.51(5) . 3_666 ?
O2 Ca1 O4 76.63(4) . . ?
O6 Ca1 O4 160.44(4) . . ?
O1 Ca1 O4 104.83(4) 3_666 . ?
O1 Ca1 O4 118.18(4) . . ?
O3 Ca1 O4 50.04(4) . . ?
N1 Ca1 O4 83.50(5) 3_666 . ?
O2 Ca1 N4 64.69(4) . . ?
O6 Ca1 N4 84.47(5) . . ?
O1 Ca1 N4 134.65(4) 3_666 . ?
O1 Ca1 N4 145.30(4) . . ?
O3 Ca1 N4 119.72(4) . . ?
N1 Ca1 N4 70.00(5) 3_666 . ?
O4 Ca1 N4 75.99(4) . . ?
O2 Ca1 N7 71.44(4) . . ?
O6 Ca1 N7 163.42(4) . . ?
O1 Ca1 N7 101.32(4) 3_666 . ?
O1 Ca1 N7 92.73(4) . . ?
O3 Ca1 N7 25.14(4) . . ?
N1 Ca1 N7 104.97(5) 3_666 . ?
O4 Ca1 N7 25.51(4) . . ?
N4 Ca1 N7 96.27(4) . . ?
O2 Ca1 C2 18.75(4) . . ?
O6 Ca1 C2 94.34(5) . . ?
O1 Ca1 C2 176.07(4) 3_666 . ?
O1 Ca1 C2 105.29(4) . . ?
O3 Ca1 C2 87.67(4) . . ?
N1 Ca1 C2 114.88(4) 3_666 . ?
O4 Ca1 C2 71.41(4) . . ?
N4 Ca1 C2 46.24(4) . . ?
N7 Ca1 C2 74.80(4) . . ?
O2 Ca1 Ca1 123.96(3) . 3_666 ?
O6 Ca1 Ca1 82.07(3) . 3_666 ?
O1 Ca1 Ca1 37.88(3) 3_666 3_666 ?
O1 Ca1 Ca1 37.43(3) . 3_666 ?
O3 Ca1 Ca1 75.78(3) . 3_666 ?
N1 Ca1 Ca1 102.43(4) 3_666 3_666 ?
O4 Ca1 Ca1 117.42(3) . 3_666 ?
N4 Ca1 Ca1 164.47(4) . 3_666 ?
N7 Ca1 Ca1 98.84(3) . 3_666 ?
C2 Ca1 Ca1 142.59(3) . 3_666 ?
C1 O1 Ca1 120.85(9) . 3_666 ?
C1 O1 Ca1 129.87(10) . . ?
Ca1 O1 Ca1 104.69(4) 3_666 . ?
C2 O2 Ca1 124.08(10) . . ?
N7 O3 Ca1 95.80(9) . . ?
N7 O4 Ca1 92.76(8) . . ?
Ca1 O6 H06A 129.3(19) . . ?
Ca1 O6 H06B 127.6(16) . . ?
H06A O6 H06B 99(2) . . ?
N2 N1 Ca1 112.15(9) . 3_666 ?
N2 N1 H1A 111.0(15) . . ?
Ca1 N1 H1A 109.4(15) 3_666 . ?
N2 N1 H1B 105.9(14) . . ?
Ca1 N1 H1B 107.1(14) 3_666 . ?
H1A N1 H1B 111(2) . . ?
C1 N2 N1 119.15(13) . . ?
C1 N2 H2N 121.6(15) . . ?
N1 N2 H2N 119.0(15) . . ?
C1 N3 H3A 118.9(17) . . ?
C1 N3 H3B 120.8(17) . . ?
H3A N3 H3B 119(2) . . ?
N5 N4 Ca1 110.50(9) . . ?
N5 N4 H4A 107.9(15) . . ?
Ca1 N4 H4A 115.6(14) . . ?
N5 N4 H4B 107.4(16) . . ?
Ca1 N4 H4B 110.4(16) . . ?
H4A N4 H4B 105(2) . . ?
C2 N5 N4 118.50(13) . . ?
C2 N5 H5N 123.0(15) . . ?
N4 N5 H5N 118.2(15) . . ?
C2 N6 H6A 115.9(16) . . ?
C2 N6 H6B 119.0(16) . . ?
H6A N6 H6B 119(2) . . ?
O5 N7 O3 120.79(13) . . ?
O5 N7 O4 120.66(13) . . ?
O3 N7 O4 118.54(13) . . ?
O5 N7 Ca1 164.49(10) . . ?
O3 N7 Ca1 59.06(7) . . ?
O4 N7 Ca1 61.73(7) . . ?
O1 C1 N3 123.04(14) . . ?
O1 C1 N2 121.23(14) . . ?
N3 C1 N2 115.73(14) . . ?
O2 C2 N5 121.14(14) . . ?
O2 C2 N6 122.31(15) . . ?
N5 C2 N6 116.52(14) . . ?
O2 C2 Ca1 37.17(7) . . ?
N5 C2 Ca1 84.35(9) . . ?
N6 C2 Ca1 158.78(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ca1 O1 C1 16.77(13) . . . . ?
O6 Ca1 O1 C1 111.74(13) . . . . ?
O1 Ca1 O1 C1 -155.47(15) 3_666 . . . ?
O3 Ca1 O1 C1 -60.62(13) . . . . ?
N1 Ca1 O1 C1 -171.14(12) 3_666 . . . ?
O4 Ca1 O1 C1 -56.28(14) . . . . ?
N4 Ca1 O1 C1 50.66(16) . . . . ?
N7 Ca1 O1 C1 -54.47(13) . . . . ?
C2 Ca1 O1 C1 20.51(13) . . . . ?
Ca1 Ca1 O1 C1 -155.47(15) 3_666 . . . ?
O2 Ca1 O1 Ca1 172.23(5) . . . 3_666 ?
O6 Ca1 O1 Ca1 -92.79(5) . . . 3_666 ?
O1 Ca1 O1 Ca1 0.0 3_666 . . 3_666 ?
O3 Ca1 O1 Ca1 94.84(5) . . . 3_666 ?
N1 Ca1 O1 Ca1 -15.68(8) 3_666 . . 3_666 ?
O4 Ca1 O1 Ca1 99.19(5) . . . 3_666 ?
N4 Ca1 O1 Ca1 -153.88(7) . . . 3_666 ?
N7 Ca1 O1 Ca1 101.00(4) . . . 3_666 ?
C2 Ca1 O1 Ca1 175.98(4) . . . 3_666 ?
O6 Ca1 O2 C2 91.11(13) . . . . ?
O1 Ca1 O2 C2 -168.08(12) 3_666 . . . ?
O1 Ca1 O2 C2 168.69(13) . . . . ?
O3 Ca1 O2 C2 -122.85(13) . . . . ?
N1 Ca1 O2 C2 -4.15(16) 3_666 . . . ?
O4 Ca1 O2 C2 -71.38(13) . . . . ?
N4 Ca1 O2 C2 9.25(12) . . . . ?
N7 Ca1 O2 C2 -97.38(13) . . . . ?
Ca1 Ca1 O2 C2 174.38(11) 3_666 . . . ?
O2 Ca1 O3 N7 73.61(9) . . . . ?
O6 Ca1 O3 N7 152.19(9) . . . . ?
O1 Ca1 O3 N7 -120.01(9) 3_666 . . . ?
O1 Ca1 O3 N7 165.41(9) . . . . ?
N1 Ca1 O3 N7 -59.51(10) 3_666 . . . ?
O4 Ca1 O3 N7 -9.59(8) . . . . ?
N4 Ca1 O3 N7 23.05(10) . . . . ?
C2 Ca1 O3 N7 57.94(9) . . . . ?
Ca1 Ca1 O3 N7 -155.92(9) 3_666 . . . ?
O2 Ca1 O4 N7 -74.85(9) . . . . ?
O6 Ca1 O4 N7 -138.50(13) . . . . ?
O1 Ca1 O4 N7 85.24(9) 3_666 . . . ?
O1 Ca1 O4 N7 4.19(10) . . . . ?
O3 Ca1 O4 N7 9.46(8) . . . . ?
N1 Ca1 O4 N7 147.39(9) 3_666 . . . ?
N4 Ca1 O4 N7 -141.67(9) . . . . ?
C2 Ca1 O4 N7 -93.59(9) . . . . ?
Ca1 Ca1 O4 N7 46.73(9) 3_666 . . . ?
Ca1 N1 N2 C1 -8.01(19) 3_666 . . . ?
O2 Ca1 N4 N5 -7.83(10) . . . . ?
O6 Ca1 N4 N5 -105.15(11) . . . . ?
O1 Ca1 N4 N5 170.92(9) 3_666 . . . ?
O1 Ca1 N4 N5 -45.86(15) . . . . ?
O3 Ca1 N4 N5 48.57(12) . . . . ?
N1 Ca1 N4 N5 161.88(12) 3_666 . . . ?
O4 Ca1 N4 N5 73.79(11) . . . . ?
N7 Ca1 N4 N5 58.20(11) . . . . ?
C2 Ca1 N4 N5 -3.73(9) . . . . ?
Ca1 Ca1 N4 N5 -135.16(12) 3_666 . . . ?
Ca1 N4 N5 C2 7.42(18) . . . . ?
Ca1 O3 N7 O5 -161.91(12) . . . . ?
Ca1 O3 N7 O4 17.30(14) . . . . ?
Ca1 O4 N7 O5 162.38(12) . . . . ?
Ca1 O4 N7 O3 -16.83(13) . . . . ?
O2 Ca1 N7 O5 -5.3(4) . . . . ?
O6 Ca1 N7 O5 25.8(5) . . . . ?
O1 Ca1 N7 O5 156.1(4) 3_666 . . . ?
O1 Ca1 N7 O5 80.6(4) . . . . ?
O3 Ca1 N7 O5 94.1(4) . . . . ?
N1 Ca1 N7 O5 -136.8(4) 3_666 . . . ?
O4 Ca1 N7 O5 -103.1(4) . . . . ?
N4 Ca1 N7 O5 -65.9(4) . . . . ?
C2 Ca1 N7 O5 -24.6(4) . . . . ?
Ca1 Ca1 N7 O5 117.7(4) 3_666 . . . ?
O2 Ca1 N7 O3 -99.38(9) . . . . ?
O6 Ca1 N7 O3 -68.30(18) . . . . ?
O1 Ca1 N7 O3 62.01(9) 3_666 . . . ?
O1 Ca1 N7 O3 -13.55(9) . . . . ?
N1 Ca1 N7 O3 129.08(9) 3_666 . . . ?
O4 Ca1 N7 O3 162.75(14) . . . . ?
N4 Ca1 N7 O3 -159.99(9) . . . . ?
C2 Ca1 N7 O3 -118.66(9) . . . . ?
Ca1 Ca1 N7 O3 23.59(9) 3_666 . . . ?
O2 Ca1 N7 O4 97.88(9) . . . . ?
O6 Ca1 N7 O4 128.96(15) . . . . ?
O1 Ca1 N7 O4 -100.74(9) 3_666 . . . ?
O1 Ca1 N7 O4 -176.30(9) . . . . ?
O3 Ca1 N7 O4 -162.75(14) . . . . ?
N1 Ca1 N7 O4 -33.66(9) 3_666 . . . ?
N4 Ca1 N7 O4 37.26(9) . . . . ?
C2 Ca1 N7 O4 78.59(9) . . . . ?
Ca1 Ca1 N7 O4 -139.15(8) 3_666 . . . ?
Ca1 O1 C1 N3 -169.01(12) 3_666 . . . ?
Ca1 O1 C1 N3 -16.9(2) . . . . ?
Ca1 O1 C1 N2 10.9(2) 3_666 . . . ?
Ca1 O1 C1 N2 163.00(11) . . . . ?
N1 N2 C1 O1 -1.1(2) . . . . ?
N1 N2 C1 N3 178.77(15) . . . . ?
Ca1 O2 C2 N5 -9.2(2) . . . . ?
Ca1 O2 C2 N6 172.46(12) . . . . ?
N4 N5 C2 O2 -0.1(2) . . . . ?
N4 N5 C2 N6 178.37(15) . . . . ?
N4 N5 C2 Ca1 -5.63(14) . . . . ?
O6 Ca1 C2 O2 -90.30(13) . . . . ?
O1 Ca1 C2 O2 86.6(6) 3_666 . . . ?
O1 Ca1 C2 O2 -11.71(13) . . . . ?
O3 Ca1 C2 O2 55.06(13) . . . . ?
N1 Ca1 C2 O2 176.69(13) 3_666 . . . ?
O4 Ca1 C2 O2 103.41(13) . . . . ?
N4 Ca1 C2 O2 -168.39(15) . . . . ?
N7 Ca1 C2 O2 76.96(13) . . . . ?
Ca1 Ca1 C2 O2 -7.68(15) 3_666 . . . ?
O2 Ca1 C2 N5 172.10(19) . . . . ?
O6 Ca1 C2 N5 81.79(10) . . . . ?
O1 Ca1 C2 N5 -101.3(6) 3_666 . . . ?
O1 Ca1 C2 N5 160.39(9) . . . . ?
O3 Ca1 C2 N5 -132.85(10) . . . . ?
N1 Ca1 C2 N5 -11.21(11) 3_666 . . . ?
O4 Ca1 C2 N5 -84.49(10) . . . . ?
N4 Ca1 C2 N5 3.71(9) . . . . ?
N7 Ca1 C2 N5 -110.94(10) . . . . ?
Ca1 Ca1 C2 N5 164.41(8) 3_666 . . . ?
O2 Ca1 C2 N6 -17.8(3) . . . . ?
O6 Ca1 C2 N6 -108.1(3) . . . . ?
O1 Ca1 C2 N6 68.8(7) 3_666 . . . ?
O1 Ca1 C2 N6 -29.5(3) . . . . ?
O3 Ca1 C2 N6 37.2(3) . . . . ?
N1 Ca1 C2 N6 158.9(3) 3_666 . . . ?
O4 Ca1 C2 N6 85.6(3) . . . . ?
N4 Ca1 C2 N6 173.8(3) . . . . ?
N7 Ca1 C2 N6 59.1(3) . . . . ?
Ca1 Ca1 C2 N6 -25.5(4) 3_666 . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        31.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.074

