# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_szg225
_audit_block_doi                 10.5517/cc140g6t
_database_code_depnum_ccdc_archive 'CCDC 1043125'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 Cu2 N4 O12 P4'
_chemical_formula_weight         1115.80

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1430(13)
_cell_length_b                   14.0076(14)
_cell_length_c                   14.3167(14)
_cell_angle_alpha                107.833(2)
_cell_angle_beta                 93.586(2)
_cell_angle_gamma                92.363(2)
_cell_volume                     2309.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3598
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.60

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             1140
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.130
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12935
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.499
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             9382
_reflns_number_gt                6651
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'P4,O10,O11 and O12 appeared to be disordered over two sites (occupancies 0.6 and 0.4, respectively)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+0.5197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9382
_refine_ls_number_parameters     674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30371(4) 0.30937(3) 0.34027(3) 0.03053(13) Uani 1 1 d . . . . .
Cu2 Cu 0.13148(3) 0.14785(3) 0.19427(3) 0.02894(13) Uani 1 1 d . . . . .
P1 P 0.29420(8) 0.05293(7) 0.31648(7) 0.0302(2) Uani 1 1 d . . . . .
P2 P 0.36096(8) 0.19234(8) 0.12955(7) 0.0326(2) Uani 1 1 d . . . . .
P3 P 0.11509(8) 0.41186(7) 0.25615(7) 0.0308(2) Uani 1 1 d . . . . .
P4 P 0.8308(4) 0.2950(4) 0.7390(11) 0.0510(18) Uani 0.60(3) 1 d . . P A 1
P4' P 0.8458(7) 0.2803(6) 0.6938(12) 0.041(2) Uani 0.40(3) 1 d . . P A 2
O1 O 0.23896(19) 0.14537(17) 0.30284(17) 0.0297(5) Uani 1 1 d . . . . .
O2 O 0.3689(2) 0.00596(19) 0.23829(19) 0.0399(6) Uani 1 1 d . . . . .
O3 O 0.1990(2) -0.0200(2) 0.3247(2) 0.0469(7) Uani 1 1 d . . . . .
H3 H 0.2170 -0.0780 0.3034 0.056 Uiso 1 1 calc R U . . .
O4 O 0.3780(2) 0.2806(2) 0.22221(18) 0.0432(7) Uani 1 1 d . . . . .
O5 O 0.4368(2) 0.1069(2) 0.1335(2) 0.0496(8) Uani 1 1 d . . . . .
H5 H 0.4152 0.0801 0.1731 0.060 Uiso 1 1 calc R U . . .
O6 O 0.2418(2) 0.15230(19) 0.10357(18) 0.0347(6) Uani 1 1 d . . . . .
O7 O 0.1557(2) 0.31714(17) 0.27529(18) 0.0322(6) Uani 1 1 d . . . . .
O8 O 0.1848(3) 0.4451(2) 0.1860(2) 0.0555(8) Uani 1 1 d . . . . .
O9 O 0.1091(2) 0.4943(2) 0.3532(2) 0.0476(7) Uani 1 1 d . . . . .
O10 O 0.7921(11) 0.3823(11) 0.8168(11) 0.058(3) Uani 0.60(3) 1 d . . P A 1
H10 H 0.7993 0.4332 0.8003 0.070 Uiso 0.60(3) 1 calc R U P A 1
O10' O 0.7833(16) 0.3540(15) 0.7725(16) 0.052(4) Uani 0.40(3) 1 d . . P A 2
H10' H 0.8276 0.3885 0.8167 0.062 Uiso 0.40(3) 1 calc R U P A 2
O11 O 0.8378(13) 0.3178(10) 0.6394(10) 0.056(3) Uani 0.60(3) 1 d . . P A 1
H11 H 0.8627 0.3758 0.6501 0.068 Uiso 0.60(3) 1 calc R U P A 1
O11' O 0.8718(16) 0.3252(14) 0.6135(15) 0.044(3) Uani 0.40(3) 1 d . . P A 2
H11' H 0.9186 0.2931 0.5805 0.053 Uiso 0.40(3) 1 calc R U P A 2
O12 O 0.7599(7) 0.2005(7) 0.7213(17) 0.084(5) Uani 0.60(3) 1 d . . P A 1
O12' O 0.7829(12) 0.1790(9) 0.6516(18) 0.061(5) Uani 0.40(3) 1 d . . P A 2
N1 N 0.4516(2) 0.3435(2) 0.4186(2) 0.0328(7) Uani 1 1 d . . . . .
N2 N 0.2512(3) 0.3516(2) 0.4756(2) 0.0355(7) Uani 1 1 d . . . . .
N3 N 0.0118(2) 0.1267(2) 0.0860(2) 0.0289(7) Uani 1 1 d . . . . .
N4 N 0.0012(2) 0.1244(2) 0.2681(2) 0.0320(7) Uani 1 1 d . . . . .
C1 C 0.3735(3) 0.0962(3) 0.4333(3) 0.0299(8) Uani 1 1 d . . . . .
C2 C 0.4875(3) 0.1061(3) 0.4367(3) 0.0410(10) Uani 1 1 d . . . . .
H2 H 0.5219 0.0894 0.3781 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5516(4) 0.1402(3) 0.5249(3) 0.0502(11) Uani 1 1 d . . . . .
H3A H 0.6282 0.1463 0.5253 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5020(4) 0.1650(3) 0.6121(3) 0.0506(11) Uani 1 1 d . . . . .
H4 H 0.5446 0.1877 0.6718 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3888(4) 0.1560(4) 0.6100(3) 0.0559(12) Uani 1 1 d . . . . .
H5A H 0.3548 0.1731 0.6688 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3246(4) 0.1218(3) 0.5215(3) 0.0461(10) Uani 1 1 d . . . . .
H6 H 0.2480 0.1161 0.5214 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4140(3) 0.2342(3) 0.0337(3) 0.0346(9) Uani 1 1 d . . . . .
C8 C 0.4729(3) 0.1727(3) -0.0386(3) 0.0416(10) Uani 1 1 d . . . . .
H8 H 0.4813 0.1064 -0.0403 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5194(4) 0.2087(4) -0.1082(3) 0.0573(13) Uani 1 1 d . . . . .
H9 H 0.5603 0.1674 -0.1555 0.069 Uiso 1 1 calc R U . . .
C10 C 0.5047(4) 0.3059(4) -0.1069(3) 0.0598(13) Uani 1 1 d . . . . .
H10A H 0.5363 0.3307 -0.1530 0.072 Uiso 1 1 calc R U . . .
C11 C 0.4433(4) 0.3666(4) -0.0376(3) 0.0575(13) Uani 1 1 d . . . . .
H11A H 0.4315 0.4315 -0.0385 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3986(4) 0.3314(3) 0.0339(3) 0.0450(10) Uani 1 1 d . . . . .
H12 H 0.3586 0.3732 0.0815 0.054 Uiso 1 1 calc R U . . .
C13 C -0.0239(3) 0.3818(3) 0.1989(3) 0.0371(9) Uani 1 1 d . . . . .
C14 C -0.1087(4) 0.3567(3) 0.2484(4) 0.0522(12) Uani 1 1 d . . . . .
H14 H -0.0935 0.3529 0.3117 0.063 Uiso 1 1 calc R U . . .
C15 C -0.2160(4) 0.3369(4) 0.2056(5) 0.0731(17) Uani 1 1 d . . . . .
H15 H -0.2719 0.3193 0.2400 0.088 Uiso 1 1 calc R U . . .
C16 C -0.2404(5) 0.3430(4) 0.1133(5) 0.081(2) Uani 1 1 d . . . . .
H16 H -0.3127 0.3303 0.0851 0.097 Uiso 1 1 calc R U . . .
C17 C -0.1585(6) 0.3678(5) 0.0628(4) 0.0803(18) Uani 1 1 d . . . . .
H17 H -0.1748 0.3721 -0.0001 0.096 Uiso 1 1 calc R U . . .
C18 C -0.0497(4) 0.3868(4) 0.1053(4) 0.0582(12) Uani 1 1 d . . . . .
H18 H 0.0060 0.4031 0.0701 0.070 Uiso 1 1 calc R U . . .
C19 C 0.9723(4) 0.2684(4) 0.7653(4) 0.0533(12) Uani 1 1 d . . . . .
C20 C 1.0263(4) 0.1848(4) 0.7155(4) 0.0556(12) Uani 1 1 d . . . . .
H20 H 0.9914 0.1392 0.6587 0.067 Uiso 1 1 calc R U . . .
C21 C 1.1300(4) 0.1678(4) 0.7480(4) 0.0630(13) Uani 1 1 d . . . . .
H21 H 1.1647 0.1111 0.7136 0.076 Uiso 1 1 calc R U . . .
C22 C 1.1827(4) 0.2346(5) 0.8316(4) 0.0664(15) Uani 1 1 d . . . . .
H22 H 1.2530 0.2230 0.8537 0.080 Uiso 1 1 calc R U . . .
C23 C 1.1323(4) 0.3178(5) 0.8824(4) 0.0682(15) Uani 1 1 d . . . . .
H23 H 1.1676 0.3629 0.9393 0.082 Uiso 1 1 calc R U . . .
C24 C 1.0277(4) 0.3343(4) 0.8484(4) 0.0623(13) Uani 1 1 d . . . . .
H24 H 0.9939 0.3917 0.8827 0.075 Uiso 1 1 calc R U . . .
C25 C 0.1483(4) 0.3519(3) 0.5018(3) 0.0500(11) Uani 1 1 d . . . . .
H25 H 0.0899 0.3346 0.4533 0.060 Uiso 1 1 calc R U . . .
C26 C 0.1258(5) 0.3776(4) 0.6007(4) 0.0640(14) Uani 1 1 d . . . . .
H26 H 0.0531 0.3736 0.6168 0.077 Uiso 1 1 calc R U . . .
C27 C 0.2078(5) 0.4079(4) 0.6726(4) 0.0632(14) Uani 1 1 d . . . . .
H27 H 0.1918 0.4258 0.7382 0.076 Uiso 1 1 calc R U . . .
C28 C 0.3178(4) 0.4123(3) 0.6484(3) 0.0479(11) Uani 1 1 d . . . . .
C29 C 0.3340(3) 0.3803(3) 0.5479(3) 0.0356(9) Uani 1 1 d . . . . .
C30 C 0.4425(3) 0.3782(3) 0.5169(3) 0.0373(9) Uani 1 1 d . . . . .
C31 C 0.4121(6) 0.4462(4) 0.7173(3) 0.0659(15) Uani 1 1 d . . . . .
H31 H 0.4022 0.4690 0.7842 0.079 Uiso 1 1 calc R U . . .
C32 C 0.5138(5) 0.4460(4) 0.6880(4) 0.0682(15) Uani 1 1 d . . . . .
H32 H 0.5732 0.4687 0.7351 0.082 Uiso 1 1 calc R U . . .
C33 C 0.5348(4) 0.4117(3) 0.5861(3) 0.0500(11) Uani 1 1 d . . . . .
C34 C 0.6379(4) 0.4071(4) 0.5498(4) 0.0631(14) Uani 1 1 d . . . . .
H34 H 0.7012 0.4288 0.5926 0.076 Uiso 1 1 calc R U . . .
C35 C 0.6459(4) 0.3705(4) 0.4513(4) 0.0627(14) Uani 1 1 d . . . . .
H35 H 0.7153 0.3662 0.4267 0.075 Uiso 1 1 calc R U . . .
C36 C 0.5515(3) 0.3394(3) 0.3862(3) 0.0473(11) Uani 1 1 d . . . . .
H36 H 0.5590 0.3154 0.3189 0.057 Uiso 1 1 calc R U . . .
C37 C 0.0203(3) 0.1281(3) -0.0057(3) 0.0374(9) Uani 1 1 d . . . . .
H37 H 0.0897 0.1403 -0.0253 0.045 Uiso 1 1 calc R U . . .
C38 C -0.0721(4) 0.1118(3) -0.0739(3) 0.0427(10) Uani 1 1 d . . . . .
H38 H -0.0637 0.1136 -0.1375 0.051 Uiso 1 1 calc R U . . .
C39 C -0.1750(4) 0.0931(3) -0.0462(3) 0.0470(11) Uani 1 1 d . . . . .
H39 H -0.2367 0.0818 -0.0909 0.056 Uiso 1 1 calc R U . . .
C40 C -0.1860(3) 0.0913(3) 0.0497(3) 0.0392(9) Uani 1 1 d . . . . .
C41 C -0.0905(3) 0.1081(3) 0.1128(3) 0.0326(8) Uani 1 1 d . . . . .
C42 C -0.0954(3) 0.1089(3) 0.2120(3) 0.0348(9) Uani 1 1 d . . . . .
C43 C -0.1980(3) 0.0948(3) 0.2484(3) 0.0474(11) Uani 1 1 d . . . . .
C44 C -0.2954(4) 0.0754(4) 0.1800(4) 0.0604(13) Uani 1 1 d . . . . .
H44 H -0.3639 0.0641 0.2017 0.073 Uiso 1 1 calc R U . . .
C45 C -0.2893(3) 0.0734(4) 0.0876(4) 0.0558(12) Uani 1 1 d . . . . .
H45 H -0.3537 0.0602 0.0458 0.067 Uiso 1 1 calc R U . . .
C46 C -0.1969(4) 0.1019(4) 0.3477(4) 0.0613(13) Uani 1 1 d . . . . .
H46 H -0.2629 0.0952 0.3754 0.074 Uiso 1 1 calc R U . . .
C47 C -0.0996(4) 0.1187(4) 0.4038(3) 0.0604(13) Uani 1 1 d . . . . .
H47 H -0.0987 0.1235 0.4701 0.073 Uiso 1 1 calc R U . . .
C48 C -0.0008(3) 0.1286(3) 0.3615(3) 0.0450(10) Uani 1 1 d . . . . .
H48 H 0.0656 0.1385 0.4003 0.054 Uiso 1 1 calc R U . . .


_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
Cu1 O4 1.907(2) . ?
Cu1 O7 1.994(2) . ?
Cu1 N2 1.999(3) . ?
Cu1 N1 2.016(3) . ?
Cu1 O1 2.286(2) . ?
Cu2 O6 1.935(2) . ?
Cu2 O1 1.976(2) . ?
Cu2 N3 2.001(3) . ?
Cu2 N4 2.027(3) . ?
Cu2 O7 2.296(2) . ?
P1 O2 1.495(3) . ?
P1 O1 1.541(2) . ?
P1 O3 1.545(3) . ?
P1 C1 1.795(4) . ?
P2 O4 1.507(3) . ?
P2 O6 1.512(3) . ?
P2 O5 1.552(3) . ?
P2 C7 1.794(4) . ?
P3 O8 1.517(3) . ?
P3 O9 1.519(3) . ?
P3 O7 1.529(3) . ?
P3 C13 1.804(4) . ?
P4 O12 1.494(8) . ?
P4 O10 1.496(10) . ?
P4 O11 1.559(11) . ?
P4 C19 1.814(6) . ?
P4' O11' 1.513(14) . ?
P4' O12' 1.513(11) . ?
P4' O10' 1.540(15) . ?
P4' C19 1.834(8) . ?
O3 H3 0.8200 . ?
O5 H5 0.8200 . ?
O10 H10 0.8200 . ?
O10' H10' 0.8200 . ?
O11 H11 0.8200 . ?
O11' H11' 0.8200 . ?
N1 C36 1.323(5) . ?
N1 C30 1.353(5) . ?
N2 C25 1.326(5) . ?
N2 C29 1.351(5) . ?
N3 C37 1.329(5) . ?
N3 C41 1.362(5) . ?
N4 C48 1.322(5) . ?
N4 C42 1.350(5) . ?
C1 C6 1.382(5) . ?
C1 C2 1.383(5) . ?
C2 C3 1.381(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(6) . ?
C5 H5A 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.381(6) . ?
C7 C8 1.386(5) . ?
C8 C9 1.388(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.393(6) . ?
C11 H11A 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.378(6) . ?
C13 C18 1.380(6) . ?
C14 C15 1.385(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.358(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.399(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.377(7) . ?
C19 C20 1.386(7) . ?
C20 C21 1.372(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.397(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.342(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.405(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.399(5) . ?
C28 C31 1.428(7) . ?
C29 C30 1.415(6) . ?
C30 C33 1.411(6) . ?
C31 C32 1.329(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.432(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(7) . ?
C34 C35 1.357(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.396(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.403(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.373(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.395(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.390(5) . ?
C40 C45 1.440(6) . ?
C41 C42 1.421(5) . ?
C42 C43 1.410(5) . ?
C43 C46 1.393(6) . ?
C43 C44 1.448(6) . ?
C44 C45 1.322(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.357(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.398(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 O7 94.86(11) . . ?
O4 Cu1 N2 169.93(12) . . ?
O7 Cu1 N2 93.74(12) . . ?
O4 Cu1 N1 89.17(12) . . ?
O7 Cu1 N1 164.00(11) . . ?
N2 Cu1 N1 81.15(13) . . ?
O4 Cu1 O1 91.51(10) . . ?
O7 Cu1 O1 80.50(9) . . ?
N2 Cu1 O1 95.07(11) . . ?
N1 Cu1 O1 114.93(10) . . ?
O6 Cu2 O1 95.13(10) . . ?
O6 Cu2 N3 90.11(11) . . ?
O1 Cu2 N3 169.69(11) . . ?
O6 Cu2 N4 169.66(11) . . ?
O1 Cu2 N4 92.27(11) . . ?
N3 Cu2 N4 81.50(12) . . ?
O6 Cu2 O7 93.21(10) . . ?
O1 Cu2 O7 80.64(9) . . ?
N3 Cu2 O7 107.98(10) . . ?
N4 Cu2 O7 95.11(10) . . ?
O2 P1 O1 114.08(15) . . ?
O2 P1 O3 113.38(16) . . ?
O1 P1 O3 105.93(15) . . ?
O2 P1 C1 109.08(16) . . ?
O1 P1 C1 106.10(15) . . ?
O3 P1 C1 107.84(17) . . ?
O4 P2 O6 113.65(15) . . ?
O4 P2 O5 111.66(18) . . ?
O6 P2 O5 110.80(17) . . ?
O4 P2 C7 106.19(17) . . ?
O6 P2 C7 111.19(16) . . ?
O5 P2 C7 102.72(17) . . ?
O8 P3 O9 112.40(18) . . ?
O8 P3 O7 112.01(16) . . ?
O9 P3 O7 109.88(16) . . ?
O8 P3 C13 107.66(19) . . ?
O9 P3 C13 107.23(17) . . ?
O7 P3 C13 107.40(16) . . ?
O12 P4 O10 113.2(7) . . ?
O12 P4 O11 108.8(7) . . ?
O10 P4 O11 111.6(7) . . ?
O12 P4 C19 107.8(4) . . ?
O10 P4 C19 113.0(6) . . ?
O11 P4 C19 101.9(5) . . ?
O11' P4' O12' 111.2(9) . . ?
O11' P4' O10' 110.3(10) . . ?
O12' P4' O10' 112.0(9) . . ?
O11' P4' C19 111.1(8) . . ?
O12' P4' C19 110.0(5) . . ?
O10' P4' C19 101.9(8) . . ?
P1 O1 Cu2 126.98(14) . . ?
P1 O1 Cu1 131.21(13) . . ?
Cu2 O1 Cu1 95.70(10) . . ?
P1 O3 H3 109.5 . . ?
P2 O4 Cu1 129.94(16) . . ?
P2 O5 H5 109.5 . . ?
P2 O6 Cu2 126.94(15) . . ?
P3 O7 Cu1 124.19(14) . . ?
P3 O7 Cu2 135.04(15) . . ?
Cu1 O7 Cu2 94.89(10) . . ?
P4 O10 H10 109.5 . . ?
P4' O10' H10' 109.5 . . ?
P4 O11 H11 109.5 . . ?
P4' O11' H11' 109.5 . . ?
C36 N1 C30 118.5(3) . . ?
C36 N1 Cu1 128.7(3) . . ?
C30 N1 Cu1 112.8(3) . . ?
C25 N2 C29 117.9(4) . . ?
C25 N2 Cu1 128.6(3) . . ?
C29 N2 Cu1 113.5(3) . . ?
C37 N3 C41 117.9(3) . . ?
C37 N3 Cu2 128.7(3) . . ?
C41 N3 Cu2 113.4(2) . . ?
C48 N4 C42 118.6(3) . . ?
C48 N4 Cu2 129.0(3) . . ?
C42 N4 Cu2 112.2(2) . . ?
C6 C1 C2 117.9(4) . . ?
C6 C1 P1 122.3(3) . . ?
C2 C1 P1 119.7(3) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C1 C6 C5 120.4(4) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 119.4(4) . . ?
C12 C7 P2 118.9(3) . . ?
C8 C7 P2 121.7(3) . . ?
C7 C8 C9 120.7(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C7 C12 C11 119.7(4) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C18 117.8(4) . . ?
C14 C13 P3 121.2(3) . . ?
C18 C13 P3 121.0(4) . . ?
C13 C14 C15 121.1(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.9(5) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C24 C19 C20 117.2(5) . . ?
C24 C19 P4 115.9(6) . . ?
C20 C19 P4 126.7(5) . . ?
C24 C19 P4' 131.0(6) . . ?
C20 C19 P4' 110.9(6) . . ?
C21 C20 C19 121.5(5) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 122.0(5) . . ?
C19 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
N2 C25 C26 121.4(5) . . ?
N2 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.7(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 116.1(4) . . ?
C29 C28 C31 118.5(5) . . ?
C27 C28 C31 125.4(4) . . ?
N2 C29 C28 124.0(4) . . ?
N2 C29 C30 116.1(3) . . ?
C28 C29 C30 119.9(4) . . ?
N1 C30 C33 122.9(4) . . ?
N1 C30 C29 116.4(3) . . ?
C33 C30 C29 120.7(4) . . ?
C32 C31 C28 121.5(5) . . ?
C32 C31 H31 119.2 . . ?
C28 C31 H31 119.2 . . ?
C31 C32 C33 122.0(5) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C30 117.1(4) . . ?
C34 C33 C32 125.5(5) . . ?
C30 C33 C32 117.3(5) . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
N1 C36 C35 121.2(4) . . ?
N1 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
N3 C37 C38 122.1(4) . . ?
N3 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C39 C38 C37 119.6(4) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 119.4(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 117.6(4) . . ?
C41 C40 C45 117.9(4) . . ?
C39 C40 C45 124.5(4) . . ?
N3 C41 C40 123.4(4) . . ?
N3 C41 C42 115.7(3) . . ?
C40 C41 C42 120.8(3) . . ?
N4 C42 C43 122.6(4) . . ?
N4 C42 C41 117.2(3) . . ?
C43 C42 C41 120.2(4) . . ?
C46 C43 C42 117.0(4) . . ?
C46 C43 C44 125.6(4) . . ?
C42 C43 C44 117.4(4) . . ?
C45 C44 C43 121.6(4) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C40 121.9(4) . . ?
C44 C45 H45 119.0 . . ?
C40 C45 H45 119.0 . . ?
C47 C46 C43 120.0(4) . . ?
C47 C46 H46 120.0 . . ?
C43 C46 H46 120.0 . . ?
C46 C47 C48 119.6(4) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
N4 C48 C47 122.1(4) . . ?
N4 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?

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
O3 H3 O12 0.82 1.68 2.490(10) 168.3 2_656
O3 H3 O12' 0.82 1.72 2.371(10) 134.2 2_656
O10 H10 O8 0.82 1.66 2.435(14) 157.7 2_666
O11 H11 O9 0.82 1.85 2.652(15) 164.5 2_666

_refine_diff_density_max         1.248
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_szg226
_database_code_depnum_ccdc_archive 'CCDC 1043126'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20 N2 O6 P2 Zn'
_chemical_formula_weight         559.75

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1636(6)
_cell_length_b                   11.3733(6)
_cell_length_c                   11.8809(6)
_cell_angle_alpha                105.5630(10)
_cell_angle_beta                 114.9730(10)
_cell_angle_gamma                103.1950(10)
_cell_volume                     1212.38(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4230
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      30.24

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.188
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7011
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.020
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4955
_reflns_number_gt                4419
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+0.5776P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4955
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.006
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.04751(2) 0.14635(2) 0.19581(2) 0.02164(7) Uani 1 1 d . . . . .
P1 P 0.05925(5) 0.41701(5) 0.15066(5) 0.02345(11) Uani 1 1 d . . . . .
P2 P -0.20307(5) -0.14156(5) -0.01600(5) 0.02234(11) Uani 1 1 d . . . . .
O1 O -0.00207(14) 0.30450(13) 0.17939(14) 0.0285(3) Uani 1 1 d . . . . .
O2 O 0.05964(17) 0.38238(14) 0.01915(14) 0.0358(3) Uani 1 1 d . . . . .
O3 O -0.02874(16) 0.50728(14) 0.15307(15) 0.0332(3) Uani 1 1 d . . . . .
H3 H -0.0373 0.5375 0.0960 0.040 Uiso 1 1 calc R U . . .
O4 O -0.14391(14) 0.00638(13) 0.06321(14) 0.0328(3) Uani 1 1 d . . . . .
O5 O -0.13093(15) -0.20593(14) 0.08061(13) 0.0316(3) Uani 1 1 d . . . . .
H5A H -0.1100 -0.2644 0.0401 0.038 Uiso 1 1 d R U . . .
O6 O -0.19171(14) -0.18638(14) -0.14066(13) 0.0295(3) Uani 1 1 d . . . . .
N1 N 0.06543(18) 0.19727(16) 0.38946(16) 0.0307(4) Uani 1 1 d . . . . .
N2 N 0.16097(17) 0.02850(16) 0.28382(17) 0.0304(4) Uani 1 1 d . . . . .
C1 C 0.2399(2) 0.51833(19) 0.2913(2) 0.0341(4) Uani 1 1 d . . . . .
C2 C 0.2726(3) 0.5435(2) 0.4238(2) 0.0512(6) Uani 1 1 d . . . . .
H2B H 0.2007 0.5076 0.4396 0.061 Uiso 1 1 calc R U . . .
C3 C 0.4114(4) 0.6215(3) 0.5336(3) 0.0726(10) Uani 1 1 d . . . . .
H3B H 0.4318 0.6373 0.6220 0.087 Uiso 1 1 calc R U . . .
C4 C 0.5168(3) 0.6746(3) 0.5119(4) 0.0818(11) Uani 1 1 d . . . . .
H4A H 0.6096 0.7264 0.5854 0.098 Uiso 1 1 calc R U . . .
C5 C 0.4873(3) 0.6523(3) 0.3831(5) 0.0835(11) Uani 1 1 d . . . . .
H5B H 0.5603 0.6896 0.3692 0.100 Uiso 1 1 calc R U . . .
C6 C 0.3488(3) 0.5741(3) 0.2711(3) 0.0564(7) Uani 1 1 d . . . . .
H6B H 0.3299 0.5595 0.1833 0.068 Uiso 1 1 calc R U . . .
C7 C -0.3894(2) -0.2059(2) -0.0659(2) 0.0306(4) Uani 1 1 d . . . . .
C8 C -0.4511(3) -0.3286(3) -0.0709(3) 0.0637(8) Uani 1 1 d . . . . .
H8A H -0.3967 -0.3788 -0.0496 0.076 Uiso 1 1 calc R U . . .
C9 C -0.5947(4) -0.3772(4) -0.1076(4) 0.0910(12) Uani 1 1 d . . . . .
H9A H -0.6353 -0.4594 -0.1097 0.109 Uiso 1 1 calc R U . . .
C10 C -0.6759(3) -0.3060(4) -0.1404(4) 0.0810(10) Uani 1 1 d . . . . .
H10A H -0.7720 -0.3399 -0.1661 0.097 Uiso 1 1 calc R U . . .
C11 C -0.6171(3) -0.1857(4) -0.1359(4) 0.0775(10) Uani 1 1 d . . . . .
H11A H -0.6724 -0.1361 -0.1569 0.093 Uiso 1 1 calc R U . . .
C12 C -0.4740(3) -0.1358(3) -0.0999(3) 0.0558(7) Uani 1 1 d . . . . .
H12A H -0.4350 -0.0537 -0.0988 0.067 Uiso 1 1 calc R U . . .
C13 C 0.0155(3) 0.2799(2) 0.4394(2) 0.0412(5) Uani 1 1 d . . . . .
H13A H -0.0309 0.3207 0.3869 0.049 Uiso 1 1 calc R U . . .
C14 C 0.0298(3) 0.3079(3) 0.5676(3) 0.0553(7) Uani 1 1 d . . . . .
H14A H -0.0057 0.3669 0.5998 0.066 Uiso 1 1 calc R U . . .
C15 C 0.0964(3) 0.2479(3) 0.6448(3) 0.0602(8) Uani 1 1 d . . . . .
H15A H 0.1063 0.2653 0.7300 0.072 Uiso 1 1 calc R U . . .
C16 C 0.1501(3) 0.1593(3) 0.5952(2) 0.0480(6) Uani 1 1 d . . . . .
C17 C 0.1310(2) 0.1368(2) 0.4655(2) 0.0336(4) Uani 1 1 d . . . . .
C18 C 0.2229(3) 0.0918(3) 0.6692(3) 0.0668(8) Uani 1 1 d . . . . .
H18A H 0.2358 0.1058 0.7551 0.080 Uiso 1 1 calc R U . . .
C19 C 0.2726(3) 0.0089(4) 0.6167(3) 0.0709(9) Uani 1 1 d . . . . .
H19A H 0.3202 -0.0325 0.6675 0.085 Uiso 1 1 calc R U . . .
C20 C 0.2541(3) -0.0172(3) 0.4847(3) 0.0482(6) Uani 1 1 d . . . . .
C21 C 0.1829(2) 0.0463(2) 0.4087(2) 0.0334(4) Uani 1 1 d . . . . .
C22 C 0.3025(3) -0.1041(3) 0.4225(3) 0.0615(8) Uani 1 1 d . . . . .
H22A H 0.3505 -0.1488 0.4681 0.074 Uiso 1 1 calc R U . . .
C23 C 0.2786(3) -0.1220(3) 0.2961(3) 0.0576(7) Uani 1 1 d . . . . .
H23A H 0.3095 -0.1795 0.2544 0.069 Uiso 1 1 calc R U . . .
C24 C 0.2075(2) -0.0539(2) 0.2289(2) 0.0413(5) Uani 1 1 d . . . . .
H24A H 0.1921 -0.0668 0.1425 0.050 Uiso 1 1 calc R U . . .


_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
Zn1 O4 1.9599(13) . ?
Zn1 O6 1.9860(13) 2 ?
Zn1 O1 2.0326(13) . ?
Zn1 N1 2.1241(16) . ?
Zn1 N2 2.2143(16) . ?
P1 O1 1.5014(13) . ?
P1 O2 1.5076(14) . ?
P1 O3 1.5774(13) . ?
P1 C1 1.802(2) . ?
P2 O6 1.5009(13) . ?
P2 O4 1.5070(14) . ?
P2 O5 1.5625(13) . ?
P2 C7 1.8015(19) . ?
O3 H3 0.8200 . ?
O5 H5A 0.8500 . ?
O6 Zn1 1.9859(13) 2 ?
N1 C13 1.328(3) . ?
N1 C17 1.353(3) . ?
N2 C24 1.324(3) . ?
N2 C21 1.346(3) . ?
C1 C6 1.384(3) . ?
C1 C2 1.385(3) . ?
C2 C3 1.391(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.352(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.357(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.397(4) . ?
C5 H5B 0.9300 . ?
C6 H6B 0.9300 . ?
C7 C12 1.372(3) . ?
C7 C8 1.382(3) . ?
C8 C9 1.394(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.355(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.352(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.391(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.400(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.361(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.405(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.404(3) . ?
C16 C18 1.437(4) . ?
C17 C21 1.442(3) . ?
C18 C19 1.343(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.428(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.406(3) . ?
C20 C22 1.415(4) . ?
C22 C23 1.357(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.395(3) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O6 119.78(6) . 2 ?
O4 Zn1 O1 98.14(6) . . ?
O6 Zn1 O1 93.24(5) 2 . ?
O4 Zn1 N1 106.51(6) . . ?
O6 Zn1 N1 132.37(6) 2 . ?
O1 Zn1 N1 90.70(6) . . ?
O4 Zn1 N2 99.93(6) . . ?
O6 Zn1 N2 85.03(6) 2 . ?
O1 Zn1 N2 160.08(6) . . ?
N1 Zn1 N2 76.19(6) . . ?
O1 P1 O2 117.50(8) . . ?
O1 P1 O3 107.00(8) . . ?
O2 P1 O3 108.57(7) . . ?
O1 P1 C1 108.42(9) . . ?
O2 P1 C1 109.10(10) . . ?
O3 P1 C1 105.62(9) . . ?
O6 P2 O4 115.66(8) . . ?
O6 P2 O5 109.99(7) . . ?
O4 P2 O5 109.66(8) . . ?
O6 P2 C7 108.87(8) . . ?
O4 P2 C7 107.34(9) . . ?
O5 P2 C7 104.72(9) . . ?
P1 O1 Zn1 132.92(8) . . ?
P1 O3 H3 109.5 . . ?
P2 O4 Zn1 135.60(8) . . ?
P2 O5 H5A 109.5 . . ?
P2 O6 Zn1 139.00(9) . 2 ?
C13 N1 C17 118.29(18) . . ?
C13 N1 Zn1 125.71(15) . . ?
C17 N1 Zn1 115.98(14) . . ?
C24 N2 C21 118.53(18) . . ?
C24 N2 Zn1 128.11(14) . . ?
C21 N2 Zn1 113.36(14) . . ?
C6 C1 C2 118.2(2) . . ?
C6 C1 P1 121.57(19) . . ?
C2 C1 P1 120.20(17) . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 H2B 119.5 . . ?
C3 C2 H2B 119.5 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3B 120.0 . . ?
C2 C3 H3B 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5B 119.5 . . ?
C6 C5 H5B 119.5 . . ?
C1 C6 C5 119.7(3) . . ?
C1 C6 H6B 120.2 . . ?
C5 C6 H6B 120.2 . . ?
C12 C7 C8 118.1(2) . . ?
C12 C7 P2 121.67(17) . . ?
C8 C7 P2 120.23(18) . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C7 C12 C11 121.0(3) . . ?
C7 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
N1 C13 C14 122.7(2) . . ?
N1 C13 H13A 118.7 . . ?
C14 C13 H13A 118.7 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 119.8(2) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 117.2(2) . . ?
C17 C16 C18 118.7(2) . . ?
C15 C16 C18 124.0(2) . . ?
N1 C17 C16 122.8(2) . . ?
N1 C17 C21 117.36(17) . . ?
C16 C17 C21 119.9(2) . . ?
C19 C18 C16 121.2(2) . . ?
C19 C18 H18A 119.4 . . ?
C16 C18 H18A 119.4 . . ?
C18 C19 C20 121.6(3) . . ?
C18 C19 H19A 119.2 . . ?
C20 C19 H19A 119.2 . . ?
C21 C20 C22 116.4(2) . . ?
C21 C20 C19 118.9(3) . . ?
C22 C20 C19 124.7(2) . . ?
N2 C21 C20 123.3(2) . . ?
N2 C21 C17 117.10(18) . . ?
C20 C21 C17 119.6(2) . . ?
C23 C22 C20 119.7(2) . . ?
C23 C22 H22A 120.1 . . ?
C20 C22 H22A 120.1 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
N2 C24 C23 122.4(2) . . ?
N2 C24 H24A 118.8 . . ?
C23 C24 H24A 118.8 . . ?

_refine_diff_density_max         0.340
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_szg227
_database_code_depnum_ccdc_archive 'CCDC 1043127'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H27 Mn N2 O9 P3'
_chemical_formula_weight         707.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.0305(8)
_cell_length_b                   14.3151(9)
_cell_length_c                   17.8602(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.826(4)
_cell_angle_gamma                90
_cell_volume                     3092.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5992
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.639
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17508
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.683
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6410
_reflns_number_gt                5014
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'C8,C9 and C10 appeared to be disordered over two sites (occupancies 0.47 and 0.53, respectively)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+0.9406P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6410
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.12257(2) 0.93883(2) 0.02363(2) 0.02677(9) Uani 1 1 d . . . . .
P1 P 0.35462(4) 0.91459(4) -0.02060(3) 0.03550(14) Uani 1 1 d . . . . .
P2 P -0.00121(4) 0.94125(3) 0.15557(3) 0.02911(12) Uani 1 1 d . . . . .
P3 P 0.30339(4) 1.07566(4) 0.17154(3) 0.03419(14) Uani 1 1 d . . . . .
O1 O 0.23339(11) 0.93539(10) -0.04169(9) 0.0377(3) Uani 1 1 d . . . . .
O2 O 0.43282(12) 0.95313(11) 0.05854(9) 0.0409(4) Uani 1 1 d . . . . .
O3 O 0.38501(14) 0.95143(14) -0.09245(10) 0.0564(5) Uani 1 1 d . . . . .
H3 H 0.4424 0.9818 -0.0747 0.085 Uiso 1 1 calc R U . . .
O4 O -0.00608(11) 0.97258(9) 0.07252(8) 0.0286(3) Uani 1 1 d . . . . .
O5 O 0.10826(12) 0.95356(11) 0.22314(9) 0.0418(4) Uani 1 1 d . . . . .
O6 O -0.09169(13) 0.99550(11) 0.17626(9) 0.0436(4) Uani 1 1 d . . . . .
H6 H -0.1394 1.0146 0.1345 0.065 Uiso 1 1 calc R U . . .
O7 O 0.21663(12) 1.05120(9) 0.09238(9) 0.0369(3) Uani 1 1 d . . . . .
O8 O 0.27116(14) 1.05741(12) 0.24466(10) 0.0510(4) Uani 1 1 d . . . . .
H8A H 0.2174 1.0226 0.2314 0.077 Uiso 1 1 calc R U . . .
O9 O 0.41296(12) 1.02076(11) 0.18683(9) 0.0432(4) Uani 1 1 d . . . . .
H9A H 0.4132 1.0008 0.1439 0.065 Uiso 1 1 calc R U . . .
N1 N 0.04791(13) 0.80302(11) -0.04071(10) 0.0311(4) Uani 1 1 d . . . . .
N2 N 0.21120(14) 0.81335(11) 0.10824(10) 0.0337(4) Uani 1 1 d . . . . .
C1 C 0.36945(18) 0.78956(17) -0.02078(14) 0.0426(5) Uani 1 1 d . . . . .
C2 C 0.2994(2) 0.73720(19) -0.08461(17) 0.0560(7) Uani 1 1 d . . . . .
H2 H 0.2459 0.7673 -0.1277 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3077(3) 0.6405(2) -0.0854(2) 0.0738(9) Uani 1 1 d . . . . .
H3A H 0.2608 0.6064 -0.1290 0.089 Uiso 1 1 calc R U . . .
C4 C 0.3851(3) 0.5959(2) -0.0218(3) 0.0836(11) Uani 1 1 d . . . . .
H4 H 0.3908 0.5312 -0.0223 0.100 Uiso 1 1 calc R U . . .
C5 C 0.4546(3) 0.6456(2) 0.0431(2) 0.0840(10) Uani 1 1 d . . . . .
H5 H 0.5062 0.6146 0.0866 0.101 Uiso 1 1 calc R U . . .
C6 C 0.4473(2) 0.7429(2) 0.04341(18) 0.0638(7) Uani 1 1 d . . . . .
H6A H 0.4950 0.7766 0.0869 0.077 Uiso 1 1 calc R U . . .
C7 C -0.0419(2) 0.82099(15) 0.14933(13) 0.0400(5) Uani 1 1 d . . . . .
C8 C -0.1293(18) 0.7889(11) 0.0922(13) 0.068(4) Uani 0.47(4) 1 d . . P A 1
H8 H -0.1723 0.8288 0.0515 0.082 Uiso 0.47(4) 1 calc R U P A 1
C8' C -0.1618(13) 0.8024(11) 0.1062(8) 0.053(2) Uani 0.53(4) 1 d . . P A 2
H8' H -0.2098 0.8512 0.0822 0.064 Uiso 0.53(4) 1 calc R U P A 2
C9 C -0.160(2) 0.6934(11) 0.0911(14) 0.098(6) Uani 0.47(4) 1 d . . P A 1
H9 H -0.2264 0.6718 0.0534 0.117 Uiso 0.47(4) 1 calc R U P A 1
C9' C -0.2010(15) 0.7138(13) 0.1019(8) 0.072(4) Uani 0.53(4) 1 d . . P A 2
H9' H -0.2756 0.7018 0.0734 0.087 Uiso 0.53(4) 1 calc R U P A 2
C10 C -0.090(3) 0.6349(17) 0.1460(16) 0.086(8) Uani 0.47(4) 1 d . . P A 1
H10 H -0.1110 0.5731 0.1481 0.103 Uiso 0.47(4) 1 calc R U P A 1
C10' C -0.129(2) 0.6397(16) 0.1405(11) 0.069(5) Uani 0.53(4) 1 d . . P A 2
H10' H -0.1560 0.5789 0.1363 0.083 Uiso 0.53(4) 1 calc R U P A 2
C11 C -0.0077(4) 0.6603(2) 0.1893(3) 0.0798(11) Uani 1 1 d . . . . .
H11 H 0.0394 0.6168 0.2241 0.096 Uiso 1 1 calc R U . A 1
C12 C 0.0285(2) 0.75224(17) 0.19399(17) 0.0569(7) Uani 1 1 d . . . . .
H12 H 0.1004 0.7675 0.2274 0.068 Uiso 1 1 calc R U . . .
C13 C 0.34136(17) 1.19678(15) 0.17537(14) 0.0426(5) Uani 1 1 d . . . . .
C14 C 0.3685(2) 1.23265(18) 0.11282(17) 0.0614(7) Uani 1 1 d . . . . .
H14 H 0.3630 1.1946 0.0693 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4036(3) 1.3244(2) 0.1143(2) 0.0791(10) Uani 1 1 d . . . . .
H15 H 0.4222 1.3476 0.0723 0.095 Uiso 1 1 calc R U . . .
C16 C 0.4105(3) 1.3799(2) 0.1779(2) 0.0760(10) Uani 1 1 d . . . . .
H16 H 0.4339 1.4414 0.1789 0.091 Uiso 1 1 calc R U . . .
C17 C 0.3840(2) 1.3478(2) 0.2400(2) 0.0742(9) Uani 1 1 d . . . . .
H17 H 0.3885 1.3871 0.2825 0.089 Uiso 1 1 calc R U . . .
C18 C 0.3494(2) 1.25414(18) 0.23952(17) 0.0578(7) Uani 1 1 d . . . . .
H18 H 0.3322 1.2313 0.2822 0.069 Uiso 1 1 calc R U . . .
C19 C -0.02947(17) 0.79775(15) -0.11437(13) 0.0378(5) Uani 1 1 d . . . . .
H19 H -0.0622 0.8530 -0.1394 0.045 Uiso 1 1 calc R U . . .
C20 C -0.06447(19) 0.71406(17) -0.15629(14) 0.0448(5) Uani 1 1 d . . . . .
H20 H -0.1178 0.7139 -0.2083 0.054 Uiso 1 1 calc R U . . .
C21 C -0.0186(2) 0.63221(16) -0.11930(15) 0.0478(6) Uani 1 1 d . . . . .
H21 H -0.0406 0.5756 -0.1460 0.057 Uiso 1 1 calc R U . . .
C22 C 0.06197(18) 0.63410(14) -0.04087(14) 0.0393(5) Uani 1 1 d . . . . .
C23 C 0.09371(16) 0.72215(13) -0.00383(13) 0.0315(4) Uani 1 1 d . . . . .
C24 C 0.1129(2) 0.55148(16) 0.00201(17) 0.0525(6) Uani 1 1 d . . . . .
H24 H 0.0924 0.4935 -0.0225 0.063 Uiso 1 1 calc R U . . .
C25 C 0.1896(2) 0.55617(16) 0.07683(18) 0.0552(7) Uani 1 1 d . . . . .
H25 H 0.2198 0.5012 0.1038 0.066 Uiso 1 1 calc R U . . .
C26 C 0.22603(18) 0.64378(15) 0.11617(15) 0.0422(5) Uani 1 1 d . . . . .
C27 C 0.17924(16) 0.72723(14) 0.07553(13) 0.0323(4) Uani 1 1 d . . . . .
C28 C 0.3076(2) 0.65180(17) 0.19385(16) 0.0530(6) Uani 1 1 d . . . . .
H28 H 0.3394 0.5985 0.2229 0.064 Uiso 1 1 calc R U . . .
C29 C 0.3396(2) 0.73761(17) 0.22631(15) 0.0508(6) Uani 1 1 d . . . . .
H29 H 0.3940 0.7439 0.2775 0.061 Uiso 1 1 calc R U . . .
C30 C 0.28955(18) 0.81649(16) 0.18146(14) 0.0414(5) Uani 1 1 d . . . . .
H30 H 0.3126 0.8749 0.2044 0.050 Uiso 1 1 calc R U . . .


_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
Mn1 O7 2.1163(13) . ?
Mn1 O1 2.1682(14) . ?
Mn1 O4 2.2123(13) . ?
Mn1 O4 2.2188(13) 3_575 ?
Mn1 N1 2.2837(16) . ?
Mn1 N2 2.3551(17) . ?
P1 O2 1.5065(15) . ?
P1 O1 1.5112(14) . ?
P1 O3 1.5682(16) . ?
P1 C1 1.800(3) . ?
P2 O5 1.4974(15) . ?
P2 O4 1.5283(13) . ?
P2 O6 1.5665(15) . ?
P2 C7 1.793(2) . ?
P3 O7 1.4869(14) . ?
P3 O8 1.5356(17) . ?
P3 O9 1.5623(16) . ?
P3 C13 1.797(2) . ?
O3 H3 0.8200 . ?
O4 Mn1 2.2188(13) 3_575 ?
O6 H6 0.8200 . ?
O8 H8A 0.8200 . ?
O9 H9A 0.8200 . ?
N1 C19 1.329(3) . ?
N1 C23 1.356(3) . ?
N2 C30 1.327(3) . ?
N2 C27 1.361(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.388(4) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(4) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.298(16) . ?
C7 C12 1.379(3) . ?
C7 C8' 1.487(15) . ?
C8 C9 1.42(2) . ?
C8 H8 0.9300 . ?
C8' C9' 1.359(19) . ?
C8' H8' 0.9300 . ?
C9 C10 1.35(3) . ?
C9 H9 0.9300 . ?
C9' C10' 1.41(3) . ?
C9' H9' 0.9300 . ?
C10 C11 1.13(3) . ?
C10 H10 0.9300 . ?
C10' C11 1.53(3) . ?
C10' H10' 0.9300 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.382(3) . ?
C13 C14 1.389(4) . ?
C14 C15 1.387(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.362(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.358(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.413(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.404(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.412(3) . ?
C22 C24 1.431(3) . ?
C23 C27 1.443(3) . ?
C24 C25 1.340(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.430(3) . ?
C25 H25 0.9300 . ?
C26 C28 1.404(3) . ?
C26 C27 1.413(3) . ?
C28 C29 1.356(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

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
O7 Mn1 O1 88.37(6) . . ?
O7 Mn1 O4 88.02(5) . . ?
O1 Mn1 O4 166.23(5) . . ?
O7 Mn1 O4 95.54(5) . 3_575 ?
O1 Mn1 O4 89.85(5) . 3_575 ?
O4 Mn1 O4 77.28(5) . 3_575 ?
O7 Mn1 N1 170.24(6) . . ?
O1 Mn1 N1 87.38(6) . . ?
O4 Mn1 N1 98.10(5) . . ?
O4 Mn1 N1 93.23(5) 3_575 . ?
O7 Mn1 N2 99.64(6) . . ?
O1 Mn1 N2 93.56(6) . . ?
O4 Mn1 N2 100.14(5) . . ?
O4 Mn1 N2 164.52(5) 3_575 . ?
N1 Mn1 N2 71.88(6) . . ?
O2 P1 O1 116.19(9) . . ?
O2 P1 O3 110.86(9) . . ?
O1 P1 O3 106.76(9) . . ?
O2 P1 C1 109.28(10) . . ?
O1 P1 C1 107.37(9) . . ?
O3 P1 C1 105.84(11) . . ?
O5 P2 O4 115.53(8) . . ?
O5 P2 O6 109.06(9) . . ?
O4 P2 O6 108.67(8) . . ?
O5 P2 C7 109.54(10) . . ?
O4 P2 C7 108.48(9) . . ?
O6 P2 C7 105.04(10) . . ?
O7 P3 O8 114.64(9) . . ?
O7 P3 O9 111.72(9) . . ?
O8 P3 O9 106.67(10) . . ?
O7 P3 C13 111.38(9) . . ?
O8 P3 C13 106.87(11) . . ?
O9 P3 C13 104.94(10) . . ?
P1 O1 Mn1 135.56(9) . . ?
P1 O3 H3 109.5 . . ?
P2 O4 Mn1 123.70(7) . . ?
P2 O4 Mn1 133.51(8) . 3_575 ?
Mn1 O4 Mn1 102.72(5) . 3_575 ?
P2 O6 H6 109.5 . . ?
P3 O7 Mn1 143.34(9) . . ?
P3 O8 H8A 109.5 . . ?
P3 O9 H9A 109.5 . . ?
C19 N1 C23 117.86(17) . . ?
C19 N1 Mn1 124.80(13) . . ?
C23 N1 Mn1 117.02(13) . . ?
C30 N2 C27 117.00(18) . . ?
C30 N2 Mn1 128.34(14) . . ?
C27 N2 Mn1 114.62(13) . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 P1 120.1(2) . . ?
C6 C1 P1 121.56(19) . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C8 C7 C12 113.8(7) . . ?
C12 C7 C8' 121.1(6) . . ?
C8 C7 P2 122.8(7) . . ?
C12 C7 P2 122.1(2) . . ?
C8' C7 P2 115.7(6) . . ?
C7 C8 C9 120.7(14) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C9' C8' C7 119.8(11) . . ?
C9' C8' H8' 120.1 . . ?
C7 C8' H8' 120.1 . . ?
C10 C9 C8 118.4(16) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C8' C9' C10' 120.4(14) . . ?
C8' C9' H9' 119.8 . . ?
C10' C9' H9' 119.8 . . ?
C11 C10 C9 121(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C9' C10' C11 119.5(16) . . ?
C9' C10' H10' 120.3 . . ?
C11 C10' H10' 120.3 . . ?
C10 C11 C12 124.2(13) . . ?
C12 C11 C10' 118.2(9) . . ?
C10 C11 H11 117.9 . . ?
C12 C11 H11 117.9 . . ?
C7 C12 C11 120.2(3) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C18 C13 C14 118.9(2) . . ?
C18 C13 P3 122.7(2) . . ?
C14 C13 P3 118.34(18) . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 119.6(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N1 C19 C20 123.8(2) . . ?
N1 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C21 C20 C19 118.6(2) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 119.7(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 117.7(2) . . ?
C21 C22 C24 123.0(2) . . ?
C23 C22 C24 119.4(2) . . ?
N1 C23 C22 122.37(19) . . ?
N1 C23 C27 118.29(17) . . ?
C22 C23 C27 119.33(18) . . ?
C25 C24 C22 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C22 C24 H24 119.4 . . ?
C24 C25 C26 121.5(2) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C28 C26 C27 117.5(2) . . ?
C28 C26 C25 123.3(2) . . ?
C27 C26 C25 119.2(2) . . ?
N2 C27 C26 122.71(19) . . ?
N2 C27 C23 117.93(17) . . ?
C26 C27 C23 119.35(18) . . ?
C29 C28 C26 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C26 C28 H28 120.1 . . ?
C28 C29 C30 118.9(2) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N2 C30 C29 124.2(2) . . ?
N2 C30 H30 117.9 . . ?
C29 C30 H30 117.9 . . ?

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
O3 H3 O2 0.82 1.80 2.608(2) 167.2 3_675

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_szg228
_database_code_depnum_ccdc_archive 'CCDC 1043128'
_audit_update_record             
;
2015-10-30 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H27 Cd N2 O9 P3'
_chemical_formula_weight         764.84

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.1419(6)
_cell_length_b                   14.4775(7)
_cell_length_c                   17.4996(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.4410(10)
_cell_angle_gamma                90
_cell_volume                     3119.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6824
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.07

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.911
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17697
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.654
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6474
_reflns_number_gt                5259
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+2.9537P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6474
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0804
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.12595(2) 0.93446(2) 0.02597(2) 0.03048(7) Uani 1 1 d . . . . .
P1 P 0.35605(6) 0.91600(6) -0.02496(5) 0.04071(19) Uani 1 1 d . . . . .
P2 P -0.00445(6) 0.94243(5) 0.15981(4) 0.03329(16) Uani 1 1 d . . . . .
P3 P 0.29849(6) 1.07509(5) 0.17435(5) 0.04066(19) Uani 1 1 d . . . . .
O1 O 0.23669(16) 0.93770(15) -0.05013(13) 0.0444(5) Uani 1 1 d . . . . .
O2 O 0.42734(16) 0.95376(15) 0.05623(12) 0.0445(5) Uani 1 1 d . . . . .
O3 O 0.3949(2) 0.9513(2) -0.09478(14) 0.0649(7) Uani 1 1 d . . . . .
H3A H 0.4471 0.9858 -0.0756 0.078 Uiso 1 1 calc R U . . .
O4 O -0.00661(15) 0.97690(12) 0.07732(11) 0.0317(4) Uani 1 1 d . . . . .
O5 O 0.10182(18) 0.95453(16) 0.22857(12) 0.0496(6) Uani 1 1 d . . . . .
O6 O -0.09607(19) 0.99211(16) 0.18223(12) 0.0473(5) Uani 1 1 d . . . . .
H6A H -0.1429 1.0109 0.1405 0.057 Uiso 1 1 calc R U . . .
O7 O 0.21548(16) 1.05736(13) 0.09282(13) 0.0422(5) Uani 1 1 d . . . . .
O8 O 0.2635(2) 1.0524(2) 0.24645(15) 0.0659(7) Uani 1 1 d . . . . .
H8A H 0.2097 1.0190 0.2312 0.079 Uiso 1 1 calc R U . . .
O9 O 0.40520(17) 1.02058(16) 0.18749(13) 0.0479(5) Uani 1 1 d . . . . .
H9A H 0.4037 0.9985 0.1440 0.057 Uiso 1 1 calc R U . . .
N1 N 0.05134(18) 0.79638(16) -0.03623(14) 0.0337(5) Uani 1 1 d . . . . .
N2 N 0.21661(19) 0.80873(16) 0.11229(15) 0.0369(5) Uani 1 1 d . . . . .
C1 C 0.3694(3) 0.7924(3) -0.0243(2) 0.0491(8) Uani 1 1 d . . . . .
C2 C 0.2976(3) 0.7393(3) -0.0854(2) 0.0590(9) Uani 1 1 d . . . . .
H2 H 0.2421 0.7684 -0.1267 0.071 Uiso 1 1 calc R U . . .
C3 C 0.3064(4) 0.6446(3) -0.0865(3) 0.0794(13) Uani 1 1 d . . . . .
H3 H 0.2588 0.6106 -0.1292 0.095 Uiso 1 1 calc R U . . .
C4 C 0.3852(5) 0.6010(4) -0.0249(4) 0.1014(18) Uani 1 1 d . . . . .
H4 H 0.3916 0.5371 -0.0258 0.122 Uiso 1 1 calc R U . . .
C5 C 0.4552(5) 0.6506(4) 0.0387(4) 0.1112(19) Uani 1 1 d . . . . .
H5 H 0.5072 0.6202 0.0815 0.133 Uiso 1 1 calc R U . . .
C6 C 0.4481(4) 0.7466(3) 0.0387(3) 0.0827(14) Uani 1 1 d . . . . .
H6 H 0.4965 0.7803 0.0812 0.099 Uiso 1 1 calc R U . . .
C7 C -0.0405(3) 0.8225(2) 0.15013(18) 0.0420(7) Uani 1 1 d . . . . .
C8 C -0.1382(4) 0.7958(3) 0.0944(3) 0.0966(18) Uani 1 1 d . . . . .
H8 H -0.1832 0.8393 0.0597 0.116 Uiso 1 1 calc R U . . .
C9 C -0.1702(6) 0.7039(4) 0.0896(4) 0.138(3) Uani 1 1 d . . . . .
H9 H -0.2372 0.6865 0.0522 0.166 Uiso 1 1 calc R U . . .
C10 C -0.1052(7) 0.6396(3) 0.1386(4) 0.108(2) Uani 1 1 d . . . . .
H10 H -0.1283 0.5786 0.1361 0.130 Uiso 1 1 calc R U . . .
C11 C -0.0068(6) 0.6642(3) 0.1913(3) 0.0915(18) Uani 1 1 d . . . . .
H11 H 0.0393 0.6194 0.2234 0.110 Uiso 1 1 calc R U . . .
C12 C 0.0265(4) 0.7560(2) 0.1980(2) 0.0648(11) Uani 1 1 d . . . . .
H12 H 0.0943 0.7723 0.2349 0.078 Uiso 1 1 calc R U . . .
C13 C 0.3380(3) 1.1951(2) 0.1830(3) 0.0626(11) Uani 1 1 d . . . . .
C14 C 0.3677(4) 1.2337(3) 0.1202(3) 0.0894(16) Uani 1 1 d . . . . .
H14 H 0.3641 1.1974 0.0755 0.107 Uiso 1 1 calc R U . . .
C15 C 0.4020(5) 1.3245(4) 0.1232(5) 0.126(3) Uani 1 1 d . . . . .
H15 H 0.4226 1.3505 0.0822 0.151 Uiso 1 1 calc R U . . .
C16 C 0.4038(5) 1.3739(4) 0.1913(5) 0.140(4) Uani 1 1 d . . . . .
H16 H 0.4274 1.4349 0.1948 0.169 Uiso 1 1 calc R U . . .
C17 C 0.3740(6) 1.3418(5) 0.2541(5) 0.136(3) Uani 1 1 d . . . . .
H17 H 0.3757 1.3795 0.2975 0.164 Uiso 1 1 calc R U . . .
C18 C 0.3403(4) 1.2474(3) 0.2498(3) 0.1014(19) Uani 1 1 d . . . . .
H18 H 0.3203 1.2216 0.2912 0.122 Uiso 1 1 calc R U . . .
C19 C -0.0270(2) 0.7902(2) -0.10840(18) 0.0423(7) Uani 1 1 d . . . . .
H19 H -0.0602 0.8444 -0.1337 0.051 Uiso 1 1 calc R U . . .
C20 C -0.0621(3) 0.7065(2) -0.1482(2) 0.0494(8) Uani 1 1 d . . . . .
H20 H -0.1171 0.7052 -0.1991 0.059 Uiso 1 1 calc R U . . .
C21 C -0.0150(3) 0.6272(2) -0.1118(2) 0.0516(8) Uani 1 1 d . . . . .
H21 H -0.0367 0.5709 -0.1380 0.062 Uiso 1 1 calc R U . . .
C22 C 0.0665(3) 0.6301(2) -0.0346(2) 0.0430(7) Uani 1 1 d . . . . .
C23 C 0.0988(2) 0.71766(19) 0.00130(18) 0.0337(6) Uani 1 1 d . . . . .
C24 C 0.1180(3) 0.5493(2) 0.0086(3) 0.0592(10) Uani 1 1 d . . . . .
H24 H 0.0977 0.4916 -0.0152 0.071 Uiso 1 1 calc R U . . .
C25 C 0.1951(3) 0.5550(2) 0.0827(3) 0.0614(10) Uani 1 1 d . . . . .
H25 H 0.2258 0.5010 0.1098 0.074 Uiso 1 1 calc R U . . .
C26 C 0.2313(3) 0.6421(2) 0.1208(2) 0.0482(8) Uani 1 1 d . . . . .
C27 C 0.1842(2) 0.72382(19) 0.07954(18) 0.0355(6) Uani 1 1 d . . . . .
C28 C 0.3128(3) 0.6504(2) 0.1977(2) 0.0609(10) Uani 1 1 d . . . . .
H28 H 0.3452 0.5979 0.2267 0.073 Uiso 1 1 calc R U . . .
C29 C 0.3439(3) 0.7357(3) 0.2294(2) 0.0575(9) Uani 1 1 d . . . . .
H29 H 0.3980 0.7423 0.2803 0.069 Uiso 1 1 calc R U . . .
C30 C 0.2942(3) 0.8129(2) 0.18493(19) 0.0470(8) Uani 1 1 d . . . . .
H30 H 0.3166 0.8709 0.2074 0.056 Uiso 1 1 calc R U . . .


_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
Cd1 O7 2.2265(19) . ?
Cd1 O1 2.291(2) . ?
Cd1 O4 2.3050(19) . ?
Cd1 O4 2.3225(17) 3_575 ?
Cd1 N1 2.323(2) . ?
Cd1 N2 2.400(2) . ?
P1 O2 1.505(2) . ?
P1 O1 1.507(2) . ?
P1 O3 1.565(2) . ?
P1 C1 1.798(4) . ?
P2 O5 1.502(2) . ?
P2 O4 1.5181(19) . ?
P2 O6 1.566(2) . ?
P2 C7 1.792(3) . ?
P3 O7 1.485(2) . ?
P3 O8 1.522(3) . ?
P3 O9 1.555(2) . ?
P3 C13 1.805(4) . ?
O3 H3A 0.8200 . ?
O4 Cd1 2.3224(17) 3_575 ?
O6 H6A 0.8200 . ?
O8 H8A 0.8200 . ?
O9 H9A 0.8200 . ?
N1 C19 1.325(4) . ?
N1 C23 1.354(4) . ?
N2 C30 1.324(4) . ?
N2 C27 1.360(4) . ?
C1 C2 1.385(5) . ?
C1 C6 1.388(5) . ?
C2 C3 1.377(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.369(5) . ?
C7 C12 1.375(5) . ?
C8 C9 1.390(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.349(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.348(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.384(6) . ?
C13 C14 1.404(7) . ?
C14 C15 1.385(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.430(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.394(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.354(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.402(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.413(4) . ?
C22 C24 1.427(5) . ?
C23 C27 1.438(4) . ?
C24 C25 1.341(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.427(5) . ?
C25 H25 0.9300 . ?
C26 C28 1.403(5) . ?
C26 C27 1.412(4) . ?
C28 C29 1.357(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

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
O7 Cd1 O1 87.86(8) . . ?
O7 Cd1 O4 85.11(7) . . ?
O1 Cd1 O4 160.27(7) . . ?
O7 Cd1 O4 93.25(7) . 3_575 ?
O1 Cd1 O4 85.96(7) . 3_575 ?
O4 Cd1 O4 76.07(7) . 3_575 ?
O7 Cd1 N1 173.19(8) . . ?
O1 Cd1 N1 89.72(8) . . ?
O4 Cd1 N1 99.16(7) . . ?
O4 Cd1 N1 92.92(7) 3_575 . ?
O7 Cd1 N2 102.73(8) . . ?
O1 Cd1 N2 96.02(8) . . ?
O4 Cd1 N2 103.50(7) . . ?
O4 Cd1 N2 163.95(7) 3_575 . ?
N1 Cd1 N2 71.20(8) . . ?
O2 P1 O1 116.19(13) . . ?
O2 P1 O3 110.68(13) . . ?
O1 P1 O3 107.06(14) . . ?
O2 P1 C1 109.17(15) . . ?
O1 P1 C1 107.39(13) . . ?
O3 P1 C1 105.81(16) . . ?
O5 P2 O4 115.27(12) . . ?
O5 P2 O6 109.08(13) . . ?
O4 P2 O6 109.06(11) . . ?
O5 P2 C7 109.26(14) . . ?
O4 P2 C7 108.18(12) . . ?
O6 P2 C7 105.53(14) . . ?
O7 P3 O8 115.20(14) . . ?
O7 P3 O9 112.12(12) . . ?
O8 P3 O9 106.63(15) . . ?
O7 P3 C13 109.91(15) . . ?
O8 P3 C13 107.41(19) . . ?
O9 P3 C13 104.96(15) . . ?
P1 O1 Cd1 129.32(12) . . ?
P1 O3 H3A 109.5 . . ?
P2 O4 Cd1 121.15(10) . . ?
P2 O4 Cd1 134.83(11) . 3_575 ?
Cd1 O4 Cd1 103.93(7) . 3_575 ?
P2 O6 H6A 109.5 . . ?
P3 O7 Cd1 135.99(12) . . ?
P3 O8 H8A 109.5 . . ?
P3 O9 H9A 109.5 . . ?
C19 N1 C23 118.6(2) . . ?
C19 N1 Cd1 124.39(19) . . ?
C23 N1 Cd1 116.71(18) . . ?
C30 N2 C27 118.0(2) . . ?
C30 N2 Cd1 128.0(2) . . ?
C27 N2 Cd1 113.99(18) . . ?
C2 C1 C6 117.8(4) . . ?
C2 C1 P1 120.5(3) . . ?
C6 C1 P1 121.6(3) . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.7(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.5(5) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C12 118.5(3) . . ?
C8 C7 P2 119.5(3) . . ?
C12 C7 P2 122.0(3) . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.2(5) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C18 C13 C14 120.9(4) . . ?
C18 C13 P3 121.2(4) . . ?
C14 C13 P3 117.9(3) . . ?
C15 C14 C13 121.6(6) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 115.5(7) . . ?
C14 C15 H15 122.3 . . ?
C16 C15 H15 122.3 . . ?
C17 C16 C15 126.3(7) . . ?
C17 C16 H16 116.9 . . ?
C15 C16 H16 116.9 . . ?
C16 C17 C18 116.9(7) . . ?
C16 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
C13 C18 C17 118.8(7) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
N1 C19 C20 123.1(3) . . ?
N1 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 117.7(3) . . ?
C21 C22 C24 123.2(3) . . ?
C23 C22 C24 119.1(3) . . ?
N1 C23 C22 121.6(3) . . ?
N1 C23 C27 118.9(2) . . ?
C22 C23 C27 119.5(3) . . ?
C25 C24 C22 121.3(3) . . ?
C25 C24 H24 119.3 . . ?
C22 C24 H24 119.3 . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C28 C26 C27 118.0(3) . . ?
C28 C26 C25 122.8(3) . . ?
C27 C26 C25 119.1(3) . . ?
N2 C27 C26 121.7(3) . . ?
N2 C27 C23 118.9(2) . . ?
C26 C27 C23 119.4(3) . . ?
C29 C28 C26 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C26 C28 H28 120.3 . . ?
C28 C29 C30 119.2(3) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N2 C30 C29 123.7(3) . . ?
N2 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?

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
O3 H3A O2 0.82 1.79 2.589(3) 163.4 3_675

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.083

