# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# 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/. 
# 
# Audit and citation data items have may 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_2
_database_code_depnum_ccdc_archive 'CCDC 983193'
_audit_update_record             
;
2014-01-23 deposited with the CCDC.
2014-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H26 Co3 N2 O14 P2'
_chemical_formula_weight         661.08

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.446(10)
_cell_length_b                   9.956(4)
_cell_length_c                   19.018(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.983(5)
_cell_angle_gamma                90.00
_cell_volume                     4385(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4809
_cell_measurement_theta_min      2.5363
_cell_measurement_theta_max      27.4895

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2680
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9271
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16701
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5013
_reflns_number_gt                3994
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Mercury70
_computing_cell_refinement       ?
_computing_data_reduction        'Lp corrections applied'
_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)+(0.0354P)²+21.1676P] 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         5013
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
Co1 Co 0.44233(2) 0.22813(5) 0.28847(3) 0.01730(14) Uani 1 1 d . . .
Co2 Co 0.43901(2) 0.45684(5) 0.02041(3) 0.01796(14) Uani 1 1 d . . .
Co3 Co 0.49402(2) -0.04320(5) 0.41628(3) 0.01957(14) Uani 1 1 d . . .
P1 P 0.42237(4) 0.18888(10) 0.12218(5) 0.0165(2) Uani 1 1 d . . .
P2 P 0.44205(4) 0.74732(9) -0.03766(5) 0.0155(2) Uani 1 1 d . . .
O1 O 0.41372(12) 0.2779(3) 0.05703(15) 0.0235(6) Uani 1 1 d . . .
O2 O 0.46796(11) 0.2388(3) 0.18406(14) 0.0191(6) Uani 1 1 d . . .
O3 O 0.43200(12) 0.0436(3) 0.10401(16) 0.0235(6) Uani 1 1 d . . .
O4 O 0.42242(14) -0.1758(3) 0.26094(17) 0.0334(8) Uani 1 1 d . . .
O5 O 0.44735(12) 0.0213(3) 0.31245(15) 0.0229(6) Uani 1 1 d . . .
O6 O 0.46974(12) 0.8838(2) -0.01814(14) 0.0203(6) Uani 1 1 d . . .
O7 O 0.48054(11) 0.6297(2) -0.00807(15) 0.0192(6) Uani 1 1 d . . .
O8 O 0.41983(12) 0.7341(3) -0.11597(15) 0.0228(6) Uani 1 1 d . . .
O9 O 0.33834(17) 0.4675(4) -0.1761(2) 0.0523(10) Uani 1 1 d . . .
O10 O 0.40339(13) 0.4124(3) -0.08286(16) 0.0267(7) Uani 1 1 d . . .
O1W O 0.46583(15) 0.5156(3) 0.12888(16) 0.0317(7) Uani 1 1 d . . .
H1WA H 0.4970 0.4751 0.1452 0.038 Uiso 1 1 d R . .
H1WB H 0.4715 0.5999 0.1308 0.038 Uiso 1 1 d R . .
O2W O 0.43181(15) 0.4407(3) 0.26928(18) 0.0358(8) Uani 1 1 d . . .
H2WB H 0.4268 0.4552 0.2247 0.043 Uiso 1 1 d R . .
H2WC H 0.4025 0.4681 0.2864 0.043 Uiso 1 1 d R . .
O3W O 0.41703(13) -0.1384(3) 0.42809(16) 0.0299(7) Uani 1 1 d . . .
H3WA H 0.3973 -0.1516 0.3873 0.036 Uiso 1 1 d R . .
H3WB H 0.4245 -0.2132 0.4490 0.036 Uiso 1 1 d R . .
O4W O 0.51531(14) -0.2164(3) 0.35423(16) 0.0296(7) Uani 1 1 d . . .
H4WA H 0.4843 -0.2554 0.3357 0.036 Uiso 1 1 d R . .
H4WB H 0.5335 -0.1897 0.3215 0.036 Uiso 1 1 d R . .
N1 N 0.35892(14) 0.1551(3) 0.23107(18) 0.0206(7) Uani 1 1 d . . .
N2 N 0.35976(14) 0.5885(3) 0.00783(19) 0.0240(8) Uani 1 1 d . . .
C1 C 0.35780(19) 0.0043(4) 0.2318(2) 0.0274(10) Uani 1 1 d . . .
H1A H 0.3504 -0.0300 0.1830 0.033 Uiso 1 1 calc R . .
C2 C 0.3073(2) -0.0338(6) 0.2714(3) 0.0473(14) Uani 1 1 d . . .
H2A H 0.2726 -0.0536 0.2380 0.057 Uiso 1 1 calc R . .
H2B H 0.3170 -0.1112 0.3019 0.057 Uiso 1 1 calc R . .
C3 C 0.2992(2) 0.0897(6) 0.3147(3) 0.0479(14) Uani 1 1 d . . .
H3A H 0.3274 0.0932 0.3578 0.057 Uiso 1 1 calc R . .
H3B H 0.2607 0.0931 0.3272 0.057 Uiso 1 1 calc R . .
C4 C 0.30855(19) 0.2017(5) 0.2642(3) 0.0336(11) Uani 1 1 d . . .
H4A H 0.2747 0.2143 0.2285 0.040 Uiso 1 1 calc R . .
H4B H 0.3173 0.2854 0.2897 0.040 Uiso 1 1 calc R . .
C5 C 0.35552(11) 0.2073(3) 0.15798(14) 0.0218(9) Uani 1 1 d . . .
H5A H 0.3452 0.3017 0.1577 0.026 Uiso 1 1 calc R . .
H5B H 0.3250 0.1603 0.1273 0.026 Uiso 1 1 calc R . .
C6 C 0.41385(11) -0.0538(3) 0.27079(14) 0.0246(9) Uani 1 1 d R . .
C7 C 0.32464(11) 0.5546(3) -0.06283(14) 0.0328(11) Uani 1 1 d R . .
H7A H 0.3121 0.6384 -0.0875 0.039 Uiso 1 1 calc R . .
C8 C 0.2715(3) 0.4793(9) -0.0471(4) 0.076(2) Uani 1 1 d . . .
H8A H 0.2370 0.5332 -0.0600 0.091 Uiso 1 1 calc R . .
H8B H 0.2668 0.3955 -0.0734 0.091 Uiso 1 1 calc R . .
C9 C 0.2822(3) 0.4534(7) 0.0309(4) 0.0636(19) Uani 1 1 d . . .
H9A H 0.3009 0.3672 0.0412 0.076 Uiso 1 1 calc R . .
H9B H 0.2462 0.4540 0.0501 0.076 Uiso 1 1 calc R . .
C10 C 0.3211(2) 0.5667(5) 0.0620(3) 0.0412(13) Uani 1 1 d . . .
H10A H 0.2989 0.6469 0.0682 0.049 Uiso 1 1 calc R . .
H10B H 0.3431 0.5413 0.1076 0.049 Uiso 1 1 calc R . .
C11 C 0.38072(17) 0.7299(4) 0.0096(2) 0.0219(9) Uani 1 1 d . . .
H11A H 0.3919 0.7578 0.0587 0.026 Uiso 1 1 calc R . .
H11B H 0.3497 0.7881 -0.0120 0.026 Uiso 1 1 calc R . .
C12 C 0.3580(2) 0.4713(5) -0.1107(3) 0.0337(11) Uani 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
Co1 O8 2.006(3) 6_566 ?
Co1 O2 2.089(3) 2_655 ?
Co1 O5 2.108(3) . ?
Co1 O2W 2.155(3) . ?
Co1 O2 2.165(3) . ?
Co1 N1 2.209(3) . ?
Co2 O1 2.034(3) . ?
Co2 O10 2.059(3) . ?
Co2 O7 2.090(3) . ?
Co2 O7 2.120(3) 5_665 ?
Co2 O1W 2.142(3) . ?
Co2 N2 2.256(4) . ?
Co3 O3 2.028(3) 2_655 ?
Co3 O3W 2.082(3) . ?
Co3 O6 2.119(3) 2_645 ?
Co3 O6 2.149(3) 6_566 ?
Co3 O4W 2.191(3) . ?
Co3 O5 2.199(3) . ?
P1 O1 1.511(3) . ?
P1 O3 1.512(3) . ?
P1 O2 1.543(3) . ?
P1 C5 1.813(3) . ?
P2 O8 1.505(3) . ?
P2 O6 1.527(3) . ?
P2 O7 1.531(3) . ?
P2 C11 1.820(4) . ?
O2 Co1 2.089(3) 2_655 ?
O3 Co3 2.028(3) 2_655 ?
O4 C6 1.250(4) . ?
O5 C6 1.269(4) . ?
O6 Co3 2.119(3) 2_665 ?
O6 Co3 2.149(3) 6_565 ?
O7 Co2 2.120(3) 5_665 ?
O8 Co1 2.006(3) 6_565 ?
O9 C12 1.257(6) . ?
O10 C12 1.257(5) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WB 0.8499 . ?
O2W H2WC 0.8500 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8502 . ?
N1 C5 1.475(4) . ?
N1 C4 1.497(5) . ?
N1 C1 1.501(5) . ?
N2 C11 1.489(5) . ?
N2 C10 1.491(5) . ?
N2 C7 1.501(4) . ?
C1 C6 1.519(5) . ?
C1 C2 1.546(6) . ?
C1 H1A 0.9800 . ?
C2 C3 1.509(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.509(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C8 1.523(6) . ?
C7 C12 1.534(6) . ?
C7 H7A 0.9800 . ?
C8 C9 1.487(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.512(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Co1 O2 99.25(11) 6_566 2_655 ?
O8 Co1 O5 90.03(11) 6_566 . ?
O2 Co1 O5 88.61(11) 2_655 . ?
O8 Co1 O2W 85.99(12) 6_566 . ?
O2 Co1 O2W 94.38(12) 2_655 . ?
O5 Co1 O2W 175.36(12) . . ?
O8 Co1 O2 166.37(11) 6_566 . ?
O2 Co1 O2 79.29(12) 2_655 . ?
O5 Co1 O2 103.44(11) . . ?
O2W Co1 O2 80.63(11) . . ?
O8 Co1 N1 99.88(12) 6_566 . ?
O2 Co1 N1 156.85(12) 2_655 . ?
O5 Co1 N1 78.49(12) . . ?
O2W Co1 N1 99.82(13) . . ?
O2 Co1 N1 85.07(11) . . ?
O1 Co2 O10 92.41(12) . . ?
O1 Co2 O7 169.18(11) . . ?
O10 Co2 O7 93.76(11) . . ?
O1 Co2 O7 89.65(11) . 5_665 ?
O10 Co2 O7 92.43(12) . 5_665 ?
O7 Co2 O7 81.23(11) . 5_665 ?
O1 Co2 O1W 88.09(11) . . ?
O10 Co2 O1W 172.67(12) . . ?
O7 Co2 O1W 86.91(11) . . ?
O7 Co2 O1W 94.88(12) 5_665 . ?
O1 Co2 N2 105.42(12) . . ?
O10 Co2 N2 79.57(13) . . ?
O7 Co2 N2 84.45(11) . . ?
O7 Co2 N2 163.10(11) 5_665 . ?
O1W Co2 N2 93.24(13) . . ?
O3 Co3 O3W 175.05(12) 2_655 . ?
O3 Co3 O6 95.01(11) 2_655 2_645 ?
O3W Co3 O6 88.63(11) . 2_645 ?
O3 Co3 O6 96.19(11) 2_655 6_566 ?
O3W Co3 O6 87.74(12) . 6_566 ?
O6 Co3 O6 80.06(11) 2_645 6_566 ?
O3 Co3 O4W 87.67(12) 2_655 . ?
O3W Co3 O4W 88.52(12) . . ?
O6 Co3 O4W 97.47(11) 2_645 . ?
O6 Co3 O4W 175.57(11) 6_566 . ?
O3 Co3 O5 91.44(11) 2_655 . ?
O3W Co3 O5 84.92(11) . . ?
O6 Co3 O5 173.55(11) 2_645 . ?
O6 Co3 O5 99.53(11) 6_566 . ?
O4W Co3 O5 82.51(11) . . ?
O1 P1 O3 112.31(17) . . ?
O1 P1 O2 115.12(16) . . ?
O3 P1 O2 111.85(16) . . ?
O1 P1 C5 103.61(15) . . ?
O3 P1 C5 110.56(14) . . ?
O2 P1 C5 102.56(14) . . ?
O8 P2 O6 112.75(16) . . ?
O8 P2 O7 112.96(16) . . ?
O6 P2 O7 112.81(16) . . ?
O8 P2 C11 107.62(19) . . ?
O6 P2 C11 107.67(17) . . ?
O7 P2 C11 102.20(17) . . ?
P1 O1 Co2 141.76(18) . . ?
P1 O2 Co1 136.43(16) . 2_655 ?
P1 O2 Co1 115.17(15) . . ?
Co1 O2 Co1 100.42(11) 2_655 . ?
P1 O3 Co3 127.85(17) . 2_655 ?
C6 O5 Co1 115.6(2) . . ?
C6 O5 Co3 124.1(2) . . ?
Co1 O5 Co3 118.87(13) . . ?
P2 O6 Co3 128.47(16) . 2_665 ?
P2 O6 Co3 131.09(17) . 6_565 ?
Co3 O6 Co3 99.94(11) 2_665 6_565 ?
P2 O7 Co2 116.96(15) . . ?
P2 O7 Co2 138.92(16) . 5_665 ?
Co2 O7 Co2 98.77(11) . 5_665 ?
P2 O8 Co1 141.36(18) . 6_565 ?
C12 O10 Co2 119.5(3) . . ?
Co2 O1W H1WA 109.2 . . ?
Co2 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.5 . . ?
Co1 O2W H2WB 109.3 . . ?
Co1 O2W H2WC 109.2 . . ?
H2WB O2W H2WC 109.5 . . ?
Co3 O3W H3WA 109.2 . . ?
Co3 O3W H3WB 109.4 . . ?
H3WA O3W H3WB 109.5 . . ?
Co3 O4W H4WA 109.3 . . ?
Co3 O4W H4WB 109.3 . . ?
H4WA O4W H4WB 109.5 . . ?
C5 N1 C4 111.0(3) . . ?
C5 N1 C1 111.3(3) . . ?
C4 N1 C1 106.8(3) . . ?
C5 N1 Co1 105.2(2) . . ?
C4 N1 Co1 112.7(3) . . ?
C1 N1 Co1 109.9(2) . . ?
C11 N2 C10 110.8(3) . . ?
C11 N2 C7 111.5(3) . . ?
C10 N2 C7 106.2(3) . . ?
C11 N2 Co2 106.5(2) . . ?
C10 N2 Co2 114.9(3) . . ?
C7 N2 Co2 107.0(2) . . ?
N1 C1 C6 111.8(3) . . ?
N1 C1 C2 105.4(4) . . ?
C6 C1 C2 109.8(4) . . ?
N1 C1 H1A 109.9 . . ?
C6 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
C3 C2 C1 103.7(4) . . ?
C3 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C2 C3 C4 102.2(4) . . ?
C2 C3 H3A 111.3 . . ?
C4 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
C4 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
N1 C4 C3 104.0(4) . . ?
N1 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
N1 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
N1 C5 P1 113.3(2) . . ?
N1 C5 H5A 108.9 . . ?
P1 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
P1 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
O4 C6 O5 124.6(3) . . ?
O4 C6 C1 116.4(3) . . ?
O5 C6 C1 118.9(3) . . ?
N2 C7 C8 106.6(3) . . ?
N2 C7 C12 113.2(3) . . ?
C8 C7 C12 111.1(4) . . ?
N2 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C12 C7 H7A 108.6 . . ?
C9 C8 C7 105.4(5) . . ?
C9 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C8 C9 C10 105.0(5) . . ?
C8 C9 H9A 110.7 . . ?
C10 C9 H9A 110.7 . . ?
C8 C9 H9B 110.7 . . ?
C10 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
N2 C10 C9 103.4(4) . . ?
N2 C10 H10A 111.1 . . ?
C9 C10 H10A 111.1 . . ?
N2 C10 H10B 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.0 . . ?
N2 C11 P2 111.2(3) . . ?
N2 C11 H11A 109.4 . . ?
P2 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
P2 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O10 C12 O9 124.0(5) . . ?
O10 C12 C7 118.6(4) . . ?
O9 C12 C7 117.4(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O4W 0.85 1.87 2.715(4) 173.8 2_665
O2W H2WC O9 0.85 1.88 2.725(5) 178.8 6_566
O4W H4WB O4 0.85 2.01 2.844(5) 165.7 2_655

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.117
