# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1843758'
_audit_update_record             
;
2019-01-02 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C76 H74 N16 Ni2 O18 P2'
_chemical_formula_sum            'C76 H74 N16 Ni2 O18 P2'
_chemical_formula_weight         1678.87

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0519(6)
_cell_length_b                   14.6451(8)
_cell_length_c                   17.8325(9)
_cell_angle_alpha                66.6520(10)
_cell_angle_beta                 76.5310(10)
_cell_angle_gamma                81.1240(10)
_cell_volume                     2570.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12684
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19149
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         28.29
_reflns_number_total             12684
_reflns_number_gt                8601
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.021 0.011 0.000 1172.4 174.3
_platon_squeeze_details          
;
;
_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)+(0.0936P)²+0.0000P] 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         12684
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.944
_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
C1 C 0.2667(2) 0.23063(18) 0.60953(16) 0.0337(6) Uani 1 1 d . . .
C2 C 0.3892(3) 0.2385(2) 0.56930(18) 0.0475(7) Uani 1 1 d . . .
H2 H 0.4306 0.2935 0.5607 0.057 Uiso 1 1 calc R . .
C3 C 0.4514(3) 0.1642(3) 0.5414(2) 0.0594(9) Uani 1 1 d . . .
H3 H 0.5340 0.1704 0.5139 0.071 Uiso 1 1 calc R . .
C4 C 0.3909(4) 0.0804(2) 0.5544(2) 0.0584(9) Uani 1 1 d . . .
C5 C 0.2697(4) 0.0732(3) 0.5955(3) 0.0666(10) Uani 1 1 d . . .
H5 H 0.2284 0.0175 0.6059 0.080 Uiso 1 1 calc R . .
C6 C 0.2084(3) 0.1475(2) 0.6216(2) 0.0585(9) Uani 1 1 d . . .
H6 H 0.1253 0.1417 0.6483 0.070 Uiso 1 1 calc R . .
C7 C 0.4491(3) -0.0012(3) 0.5247(2) 0.0634(10) Uani 1 1 d . . .
H7 H 0.4063 -0.0586 0.5446 0.076 Uiso 1 1 calc R . .
C8 C 0.1959(2) 0.30988(17) 0.64009(14) 0.0276(5) Uani 1 1 d . . .
C9 C 0.4415(2) 0.58394(17) 0.66937(15) 0.0290(5) Uani 1 1 d . . .
H9 H 0.3978 0.6211 0.7002 0.035 Uiso 1 1 calc R . .
C10 C 0.4872(3) 0.4837(2) 0.60483(18) 0.0433(7) Uani 1 1 d . . .
H10 H 0.4798 0.4377 0.5825 0.052 Uiso 1 1 calc R . .
C11 C 0.5935(3) 0.5239(2) 0.5956(2) 0.0496(8) Uani 1 1 d . . .
H11 H 0.6716 0.5106 0.5669 0.059 Uiso 1 1 calc R . .
C12 C 0.6472(2) 0.64707(17) 0.64669(15) 0.0284(5) Uani 1 1 d . . .
C13 C 0.6016(2) 0.73560(18) 0.65670(17) 0.0346(6) Uani 1 1 d . . .
H13 H 0.5188 0.7586 0.6540 0.042 Uiso 1 1 calc R . .
C14 C 0.6793(2) 0.78952(18) 0.67060(16) 0.0319(5) Uani 1 1 d . . .
H14 H 0.6487 0.8490 0.6777 0.038 Uiso 1 1 calc R . .
C15 C 0.8036(2) 0.75572(16) 0.67412(14) 0.0256(5) Uani 1 1 d . . .
C16 C 0.8489(2) 0.66782(19) 0.66175(17) 0.0341(6) Uani 1 1 d . . .
H16 H 0.9324 0.6459 0.6625 0.041 Uiso 1 1 calc R . .
C17 C 0.7713(2) 0.61284(19) 0.64839(18) 0.0367(6) Uani 1 1 d . . .
H17 H 0.8015 0.5537 0.6406 0.044 Uiso 1 1 calc R . .
C18 C 0.8619(2) 0.78811(17) 0.81158(14) 0.0285(5) Uani 1 1 d . . .
C19 C 0.9510(3) 0.7482(2) 0.86085(17) 0.0436(7) Uani 1 1 d . . .
H19 H 1.0332 0.7368 0.8368 0.052 Uiso 1 1 calc R . .
C20 C 0.9192(3) 0.7251(2) 0.94597(17) 0.0462(7) Uani 1 1 d . . .
H20 H 0.9802 0.7001 0.9786 0.055 Uiso 1 1 calc R . .
C21 C 0.7971(2) 0.73918(19) 0.98179(15) 0.0363(6) Uani 1 1 d . . .
C22 C 0.7088(3) 0.7812(3) 0.93399(18) 0.0619(10) Uani 1 1 d . . .
H22 H 0.6269 0.7928 0.9582 0.074 Uiso 1 1 calc R . .
C23 C 0.7422(3) 0.8066(3) 0.84871(18) 0.0593(10) Uani 1 1 d . . .
H23 H 0.6822 0.8368 0.8159 0.071 Uiso 1 1 calc R . .
C24 C 0.6678(3) 0.7538(3) 1.11331(19) 0.0735(13) Uani 1 1 d . . .
H24 H 0.6134 0.8080 1.0909 0.088 Uiso 1 1 calc R . .
C25 C 0.8147(2) 0.63419(19) 1.12777(16) 0.0350(6) Uani 1 1 d . . .
H25 H 0.8816 0.5923 1.1151 0.042 Uiso 1 1 calc R . .
C26 C 0.6688(3) 0.7019(2) 1.19442(19) 0.0622(10) Uani 1 1 d . . .
H26 H 0.6156 0.7159 1.2379 0.075 Uiso 1 1 calc R . .
C27 C 0.8787(2) 0.94782(16) 0.65135(14) 0.0242(5) Uani 1 1 d . . .
C28 C 0.8578(2) 0.98842(17) 0.57060(15) 0.0309(5) Uani 1 1 d . . .
H28 H 0.8482 0.9465 0.5449 0.037 Uiso 1 1 calc R . .
C29 C 0.8507(2) 1.09133(17) 0.52730(15) 0.0306(5) Uani 1 1 d . . .
H29 H 0.8377 1.1181 0.4728 0.037 Uiso 1 1 calc R . .
C30 C 0.8634(2) 1.15282(16) 0.56628(14) 0.0253(5) Uani 1 1 d . . .
C31 C 0.8804(3) 1.1134(2) 0.64790(17) 0.0472(8) Uani 1 1 d . . .
H31 H 0.8867 1.1554 0.6744 0.057 Uiso 1 1 calc R . .
C32 C 0.8881(3) 1.01134(19) 0.68955(17) 0.0438(7) Uani 1 1 d . . .
H32 H 0.8997 0.9849 0.7444 0.053 Uiso 1 1 calc R . .
C33 C 0.8109(2) 1.30991(16) 0.45291(13) 0.0232(5) Uani 1 1 d . . .
H33 H 0.7683 1.2816 0.4292 0.028 Uiso 1 1 calc R . .
C34 C 0.9149(2) 1.32598(17) 0.53768(15) 0.0312(5) Uani 1 1 d . . .
H34 H 0.9560 1.3126 0.5813 0.037 Uiso 1 1 calc R . .
C35 C 0.8958(2) 1.41568(17) 0.47693(15) 0.0291(5) Uani 1 1 d . . .
H35 H 0.9228 1.4754 0.4718 0.035 Uiso 1 1 calc R . .
N1 N 0.39087(17) 0.52011(14) 0.65213(11) 0.0253(4) Uani 1 1 d . . .
N2 N 0.56472(17) 0.58833(15) 0.63652(13) 0.0293(4) Uani 1 1 d . . .
N3 N 0.7628(2) 0.71152(16) 1.06979(13) 0.0396(6) Uani 1 1 d . . .
N4 N 0.76020(19) 0.62498(15) 1.20380(12) 0.0314(5) Uani 1 1 d . . .
N5 N 0.86065(18) 1.25866(14) 0.52140(12) 0.0261(4) Uani 1 1 d . . .
N6 N 0.83045(16) 1.40543(13) 0.42389(11) 0.0235(4) Uani 1 1 d . . .
O1 O 0.25443(15) 0.38255(11) 0.62917(10) 0.0277(4) Uani 1 1 d . . .
O2 O 0.08264(16) 0.29845(13) 0.67339(12) 0.0380(4) Uani 1 1 d . . .
O3 O 1.03988(14) 0.77899(12) 0.68023(10) 0.0283(4) Uani 1 1 d . . .
OW1 O 0.15250(15) 0.58525(12) 0.74752(10) 0.0290(4) Uani 1 1 d . . .
OW2 O 0.01779(14) 0.45316(12) 0.71487(11) 0.0327(4) Uani 1 1 d . . .
P1 P 0.90716(5) 0.81513(4) 0.70201(4) 0.02376(14) Uani 1 1 d . . .
Ni1 Ni 0.20641(3) 0.48480(2) 0.685784(17) 0.02175(9) 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
C1 C2 1.375(4) . ?
C1 C6 1.383(4) . ?
C1 C8 1.510(3) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(5) . ?
C4 C7 1.493(4) . ?
C5 C6 1.374(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C7 1.253(7) 2_656 ?
C7 H7 0.9300 . ?
C8 O1 1.257(3) . ?
C8 O2 1.260(3) . ?
C9 N1 1.323(3) . ?
C9 N2 1.352(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.342(4) . ?
C10 N1 1.376(3) . ?
C10 H10 0.9300 . ?
C11 N2 1.367(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(3) . ?
C12 C17 1.388(3) . ?
C12 N2 1.431(3) . ?
C13 C14 1.373(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(3) . ?
C15 P1 1.797(2) . ?
C16 C17 1.379(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.373(4) . ?
C18 C19 1.379(3) . ?
C18 P1 1.794(2) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.358(4) . ?
C21 N3 1.427(3) . ?
C22 C23 1.386(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C26 1.343(4) . ?
C24 N3 1.375(4) . ?
C24 H24 0.9300 . ?
C25 N4 1.311(3) . ?
C25 N3 1.352(3) . ?
C25 H25 0.9300 . ?
C26 N4 1.377(3) . ?
C26 H26 0.9300 . ?
C27 C32 1.380(4) . ?
C27 C28 1.384(3) . ?
C27 P1 1.801(2) . ?
C28 C29 1.394(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(3) . ?
C30 N5 1.434(3) . ?
C31 C32 1.380(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N6 1.319(3) . ?
C33 N5 1.348(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.355(3) . ?
C34 N5 1.381(3) . ?
C34 H34 0.9300 . ?
C35 N6 1.379(3) . ?
C35 H35 0.9300 . ?
N1 Ni1 2.0719(19) . ?
N4 Ni1 2.0602(19) 2_667 ?
N6 Ni1 2.0621(18) 2_676 ?
O1 Ni1 2.0608(16) . ?
O3 P1 1.4968(16) . ?
OW1 Ni1 2.1068(16) . ?
OW2 Ni1 2.1056(16) . ?
Ni1 N4 2.0602(19) 2_667 ?
Ni1 N6 2.0621(18) 2_676 ?

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
C2 C1 C6 118.3(3) . . ?
C2 C1 C8 121.7(2) . . ?
C6 C1 C8 120.0(3) . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 C7 117.3(3) . . ?
C3 C4 C7 124.4(3) . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C7 C7 C4 125.4(5) 2_656 . ?
C7 C7 H7 117.3 2_656 . ?
C4 C7 H7 117.3 . . ?
O1 C8 O2 125.4(2) . . ?
O1 C8 C1 117.2(2) . . ?
O2 C8 C1 117.4(2) . . ?
N1 C9 N2 111.5(2) . . ?
N1 C9 H9 124.2 . . ?
N2 C9 H9 124.2 . . ?
C11 C10 N1 110.4(2) . . ?
C11 C10 H10 124.8 . . ?
N1 C10 H10 124.8 . . ?
C10 C11 N2 106.6(2) . . ?
C10 C11 H11 126.7 . . ?
N2 C11 H11 126.7 . . ?
C13 C12 C17 121.0(2) . . ?
C13 C12 N2 119.6(2) . . ?
C17 C12 N2 119.4(2) . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 P1 117.35(17) . . ?
C14 C15 P1 123.16(19) . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C12 119.0(2) . . ?
C16 C17 H17 120.5 . . ?
C12 C17 H17 120.5 . . ?
C23 C18 C19 118.3(2) . . ?
C23 C18 P1 122.8(2) . . ?
C19 C18 P1 118.91(19) . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 N3 119.5(2) . . ?
C20 C21 N3 119.9(2) . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 121.5(3) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C26 C24 N3 106.8(2) . . ?
C26 C24 H24 126.6 . . ?
N3 C24 H24 126.6 . . ?
N4 C25 N3 112.4(2) . . ?
N4 C25 H25 123.8 . . ?
N3 C25 H25 123.8 . . ?
C24 C26 N4 110.1(3) . . ?
C24 C26 H26 125.0 . . ?
N4 C26 H26 125.0 . . ?
C32 C27 C28 118.7(2) . . ?
C32 C27 P1 120.61(18) . . ?
C28 C27 P1 120.45(18) . . ?
C27 C28 C29 120.9(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 119.1(2) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.6(2) . . ?
C29 C30 N5 119.6(2) . . ?
C31 C30 N5 119.8(2) . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C27 121.2(2) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
N6 C33 N5 111.2(2) . . ?
N6 C33 H33 124.4 . . ?
N5 C33 H33 124.4 . . ?
C35 C34 N5 105.7(2) . . ?
C35 C34 H34 127.2 . . ?
N5 C34 H34 127.2 . . ?
C34 C35 N6 110.0(2) . . ?
C34 C35 H35 125.0 . . ?
N6 C35 H35 125.0 . . ?
C9 N1 C10 104.8(2) . . ?
C9 N1 Ni1 127.98(16) . . ?
C10 N1 Ni1 127.20(17) . . ?
C9 N2 C11 106.7(2) . . ?
C9 N2 C12 125.3(2) . . ?
C11 N2 C12 127.9(2) . . ?
C25 N3 C24 105.8(2) . . ?
C25 N3 C21 126.3(2) . . ?
C24 N3 C21 127.8(2) . . ?
C25 N4 C26 104.9(2) . . ?
C25 N4 Ni1 128.38(17) . 2_667 ?
C26 N4 Ni1 126.58(18) . 2_667 ?
C33 N5 C34 107.41(18) . . ?
C33 N5 C30 126.35(19) . . ?
C34 N5 C30 126.14(19) . . ?
C33 N6 C35 105.68(19) . . ?
C33 N6 Ni1 128.03(16) . 2_676 ?
C35 N6 Ni1 125.84(15) . 2_676 ?
C8 O1 Ni1 128.23(15) . . ?
O3 P1 C18 111.13(10) . . ?
O3 P1 C15 110.83(11) . . ?
C18 P1 C15 107.64(11) . . ?
O3 P1 C27 113.22(10) . . ?
C18 P1 C27 106.16(11) . . ?
C15 P1 C27 107.58(10) . . ?
N4 Ni1 O1 89.60(7) 2_667 . ?
N4 Ni1 N6 178.96(8) 2_667 2_676 ?
O1 Ni1 N6 90.70(7) . 2_676 ?
N4 Ni1 N1 90.91(8) 2_667 . ?
O1 Ni1 N1 88.92(7) . . ?
N6 Ni1 N1 90.10(7) 2_676 . ?
N4 Ni1 OW2 91.53(7) 2_667 . ?
O1 Ni1 OW2 90.80(7) . . ?
N6 Ni1 OW2 87.47(7) 2_676 . ?
N1 Ni1 OW2 177.55(7) . . ?
N4 Ni1 OW1 88.92(7) 2_667 . ?
O1 Ni1 OW1 177.70(6) . . ?
N6 Ni1 OW1 90.76(7) 2_676 . ?
N1 Ni1 OW1 92.86(7) . . ?
OW2 Ni1 OW1 87.49(7) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1888273'
_audit_update_record             
;
2019-01-02 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C78 H62 Cd3 N12 O18 P2'
_chemical_formula_sum            'C78 H62 Cd3 N12 O18 P2'
_chemical_formula_weight         1854.54

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2136(6)
_cell_length_b                   11.2212(6)
_cell_length_c                   14.7386(8)
_cell_angle_alpha                92.5440(10)
_cell_angle_beta                 90.3370(10)
_cell_angle_gamma                92.1250(10)
_cell_volume                     1851.40(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9118
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            13695
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         28.32
_reflns_number_total             9118
_reflns_number_gt                8377
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.0280P)²+1.3668P] 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         9118
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Cd1 Cd 0.5000 0.5000 0.5000 0.02339(5) Uani 1 2 d S . .
Cd2 Cd -0.004287(11) 0.996807(11) 0.886691(8) 0.02029(4) Uani 1 1 d . . .
C36 C -0.0325(2) 1.0191(2) 0.69512(15) 0.0473(6) Uani 1 1 d . . .
C39 C 0.0994(2) 0.9473(2) 0.46437(15) 0.0411(5) Uani 1 1 d . . .
H39 H 0.1666 0.9114 0.4408 0.049 Uiso 1 1 calc R . .
N2 N 0.55556(17) 0.85379(16) 0.64368(13) 0.0361(4) Uani 1 1 d . . .
N1 N 0.56453(16) 0.66982(16) 0.58585(12) 0.0328(4) Uani 1 1 d . . .
O4 O -0.0024(2) 0.81673(15) 1.05591(14) 0.0601(5) Uani 1 1 d . . .
O5 O 0.0489(2) 0.9839(2) 0.74323(12) 0.0759(7) Uani 1 1 d . . .
O2 O 0.19292(15) 1.0199(2) 1.07201(14) 0.0663(6) Uani 1 1 d . . .
C34 C 0.0026(2) 0.54644(19) 0.91465(15) 0.0364(5) Uani 1 1 d . . .
H34 H 0.0045 0.5773 0.8571 0.044 Uiso 1 1 calc R . .
O1 O 0.19138(15) 0.9970(2) 0.92221(15) 0.0684(7) Uani 1 1 d . . .
C37 C -0.01576(19) 1.00949(19) 0.59364(13) 0.0317(4) Uani 1 1 d . . .
C4 C 0.51019(19) 0.97041(19) 0.65943(15) 0.0325(4) Uani 1 1 d . . .
C1 C 0.5104(2) 0.77161(19) 0.58225(16) 0.0353(5) Uani 1 1 d . . .
H1 H 0.4485 0.7851 0.5422 0.042 Uiso 1 1 calc R . .
C33 C 0.00069(18) 0.62300(17) 0.99132(14) 0.0287(4) Uani 1 1 d . . .
C29 C 0.37630(17) 1.0040(2) 0.99837(15) 0.0336(4) Uani 1 1 d . . .
O3 O -0.0002(2) 0.79658(15) 0.90582(14) 0.0611(6) Uani 1 1 d . . .
C28 C 0.24189(18) 1.0068(2) 0.99738(17) 0.0387(5) Uani 1 1 d . . .
O6 O -0.1222(2) 1.0597(4) 0.72691(16) 0.1273(15) Uani 1 1 d . . .
C35 C -0.0016(2) 0.57542(19) 1.07594(15) 0.0349(5) Uani 1 1 d . . .
H35 H -0.0026 0.6262 1.1275 0.042 Uiso 1 1 calc R . .
C32 C -0.0010(2) 0.75646(18) 0.98376(16) 0.0349(5) Uani 1 1 d . . .
C5 C 0.3888(2) 0.9816(2) 0.66716(19) 0.0426(5) Uani 1 1 d . . .
H5 H 0.3382 0.9139 0.6647 0.051 Uiso 1 1 calc R . .
C3 C 0.6462(3) 0.8018(2) 0.68807(19) 0.0534(7) Uani 1 1 d . . .
H3 H 0.6958 0.8372 0.7332 0.064 Uiso 1 1 calc R . .
C9 C 0.58762(19) 1.0688(2) 0.66743(17) 0.0379(5) Uani 1 1 d . . .
H9 H 0.6697 1.0601 0.6659 0.045 Uiso 1 1 calc R . .
C8 C 0.54058(19) 1.1809(2) 0.67785(16) 0.0355(5) Uani 1 1 d . . .
H8 H 0.5917 1.2481 0.6819 0.043 Uiso 1 1 calc R . .
C38 C 0.0839(2) 0.9572(2) 0.55750(15) 0.0381(5) Uani 1 1 d . . .
H38 H 0.1410 0.9284 0.5960 0.046 Uiso 1 1 calc R . .
C7 C 0.41823(17) 1.19417(18) 0.68236(13) 0.0266(4) Uani 1 1 d . . .
C6 C 0.34213(19) 1.0940(2) 0.67856(18) 0.0389(5) Uani 1 1 d . . .
H6 H 0.2602 1.1021 0.6836 0.047 Uiso 1 1 calc R . .
C30 C 0.4399(2) 1.0051(3) 0.91908(16) 0.0540(8) Uani 1 1 d . . .
H30 H 0.3998 1.0087 0.8639 0.065 Uiso 1 1 calc R . .
C2 C 0.6492(2) 0.6886(2) 0.65311(18) 0.0483(6) Uani 1 1 d . . .
H2 H 0.7011 0.6316 0.6719 0.058 Uiso 1 1 calc R . .
C31 C 0.5628(2) 1.0009(3) 0.92060(16) 0.0529(7) Uani 1 1 d . . .
H31 H 0.6048 1.0014 0.8664 0.063 Uiso 1 1 calc R . .
P1 P 0.36665(4) 1.34406(4) 0.69003(3) 0.02322(10) Uani 1 1 d . . .
O9 O 0.44644(12) 1.42424(13) 0.63693(9) 0.0300(3) Uani 1 1 d . . .
C10 C 0.36263(17) 1.39639(18) 0.80690(13) 0.0276(4) Uani 1 1 d . . .
C11 C 0.3209(2) 1.3266(2) 0.87619(15) 0.0376(5) Uani 1 1 d . . .
H11 H 0.3029 1.2458 0.8644 0.045 Uiso 1 1 calc R . .
C15 C 0.3936(2) 1.5156(2) 0.82616(15) 0.0399(5) Uani 1 1 d . . .
H15 H 0.4240 1.5624 0.7805 0.048 Uiso 1 1 calc R . .
C14 C 0.3796(2) 1.5656(2) 0.91308(17) 0.0458(6) Uani 1 1 d . . .
H14 H 0.4016 1.6453 0.9259 0.055 Uiso 1 1 calc R . .
N4 N 0.30893(19) 1.5520(2) 1.06711(13) 0.0464(5) Uani 1 1 d . . .
C13 C 0.3331(2) 1.4966(2) 0.98035(14) 0.0371(5) Uani 1 1 d . . .
C12 C 0.3057(2) 1.3766(2) 0.96273(15) 0.0418(5) Uani 1 1 d . . .
H12 H 0.2772 1.3296 1.0089 0.050 Uiso 1 1 calc R . .
C16 C 0.2853(3) 1.6706(3) 1.0840(2) 0.0576(7) Uani 1 1 d . . .
H16 H 0.2884 1.7310 1.0428 0.069 Uiso 1 1 calc R . .
N3 N 0.2631(2) 1.5735(3) 1.21245(16) 0.0734(9) Uani 1 1 d . . .
C18 C 0.2941(3) 1.4982(3) 1.14667(17) 0.0603(8) Uani 1 1 d . . .
H18 H 0.3047 1.4174 1.1540 0.072 Uiso 1 1 calc R . .
C17 C 0.2565(3) 1.6806(4) 1.1730(2) 0.0709(10) Uani 1 1 d . . .
H17 H 0.2350 1.7511 1.2031 0.085 Uiso 1 1 calc R . .
C19 C 0.21522(17) 1.33843(18) 0.64850(13) 0.0267(4) Uani 1 1 d . . .
C20 C 0.19436(18) 1.3016(2) 0.55871(15) 0.0359(5) Uani 1 1 d . . .
H20 H 0.2563 1.2701 0.5247 0.043 Uiso 1 1 calc R . .
C22 C -0.00947(17) 1.35577(18) 0.56898(13) 0.0270(4) Uani 1 1 d . . .
C21 C 0.08390(19) 1.3106(2) 0.51856(15) 0.0367(5) Uani 1 1 d . . .
H21 H 0.0721 1.2864 0.4579 0.044 Uiso 1 1 calc R . .
C24 C 0.1208(2) 1.3826(3) 0.69843(15) 0.0462(6) Uani 1 1 d . . .
H24 H 0.1326 1.4069 0.7591 0.055 Uiso 1 1 calc R . .
C23 C 0.0088(2) 1.3910(3) 0.65911(16) 0.0486(7) Uani 1 1 d . . .
H23 H -0.0539 1.4204 0.6934 0.058 Uiso 1 1 calc R . .
N5 N -0.12193(14) 1.36874(16) 0.52575(11) 0.0280(3) Uani 1 1 d . . .
C26 C -0.22527(17) 1.40502(18) 0.56441(14) 0.0284(4) Uani 1 1 d . . .
H26 H -0.2346 1.4225 0.6262 0.034 Uiso 1 1 calc R . .
C25 C -0.14490(19) 1.3520(2) 0.43379(14) 0.0344(5) Uani 1 1 d . . .
H25 H -0.0917 1.3270 0.3894 0.041 Uiso 1 1 calc R . .
N6 N -0.31025(15) 1.41211(16) 0.50321(12) 0.0296(4) Uani 1 1 d . . .
C27 C -0.25951(19) 1.3790(2) 0.42127(14) 0.0330(4) Uani 1 1 d . . .
H27 H -0.2989 1.3758 0.3655 0.040 Uiso 1 1 calc R . .
OW1 O -0.0629(3) 0.7228(3) 0.72173(19) 0.1010(10) Uani 1 1 d . . .
OW2 O 0.2333(3) 0.7781(3) 0.7882(3) 0.1198(12) 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
Cd1 O9 2.2989(14) 1_545 ?
Cd1 O9 2.2989(14) 2_676 ?
Cd1 N1 2.3300(18) . ?
Cd1 N1 2.3300(18) 2_666 ?
Cd1 N6 2.3793(16) 2_576 ?
Cd1 N6 2.3793(16) 1_645 ?
Cd2 O5 2.2004(19) . ?
Cd2 O2 2.2081(17) 2_577 ?
Cd2 O4 2.2203(17) 2_577 ?
Cd2 O1 2.2526(17) . ?
Cd2 O3 2.2789(17) . ?
Cd2 Cd2 3.3384(3) 2_577 ?
C36 O6 1.208(4) . ?
C36 O5 1.239(4) . ?
C36 C37 1.508(3) . ?
C39 C37 1.381(3) 2_576 ?
C39 C38 1.385(3) . ?
C39 H39 0.9300 . ?
N2 C1 1.346(3) . ?
N2 C3 1.368(3) . ?
N2 C4 1.432(3) . ?
N1 C1 1.316(3) . ?
N1 C2 1.373(3) . ?
O4 C32 1.235(3) . ?
O4 Cd2 2.2203(17) 2_577 ?
O2 C28 1.238(3) . ?
O2 Cd2 2.2081(17) 2_577 ?
C34 C35 1.380(3) 2_567 ?
C34 C33 1.390(3) . ?
C34 H34 0.9300 . ?
O1 C28 1.240(3) . ?
C37 C38 1.380(3) . ?
C37 C39 1.381(3) 2_576 ?
C4 C5 1.377(3) . ?
C4 C9 1.380(3) . ?
C1 H1 0.9300 . ?
C33 C35 1.378(3) . ?
C33 C32 1.507(3) . ?
C29 C30 1.373(3) . ?
C29 C31 1.377(3) 2_677 ?
C29 C28 1.509(3) . ?
O3 C32 1.252(3) . ?
C35 C34 1.380(3) 2_567 ?
C35 H35 0.9300 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C3 C2 1.351(3) . ?
C3 H3 0.9300 . ?
C9 C8 1.384(3) . ?
C9 H9 0.9300 . ?
C8 C7 1.387(3) . ?
C8 H8 0.9300 . ?
C38 H38 0.9300 . ?
C7 C6 1.385(3) . ?
C7 P1 1.798(2) . ?
C6 H6 0.9300 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9300 . ?
C2 H2 0.9300 . ?
C31 C29 1.377(3) 2_677 ?
C31 H31 0.9300 . ?
P1 O9 1.4945(15) . ?
P1 C10 1.7963(19) . ?
P1 C19 1.800(2) . ?
O9 Cd1 2.2989(14) 1_565 ?
C10 C15 1.386(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.385(3) . ?
C11 H11 0.9300 . ?
C15 C14 1.388(3) . ?
C15 H15 0.9300 . ?
C14 C13 1.378(4) . ?
C14 H14 0.9300 . ?
N4 C18 1.350(4) . ?
N4 C16 1.378(4) . ?
N4 C13 1.429(3) . ?
C13 C12 1.383(4) . ?
C12 H12 0.9300 . ?
C16 C17 1.354(4) . ?
C16 H16 0.9300 . ?
N3 C18 1.314(4) . ?
N3 C17 1.363(5) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C19 C20 1.385(3) . ?
C19 C24 1.387(3) . ?
C20 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C22 C23 1.381(3) . ?
C22 C21 1.386(3) . ?
C22 N5 1.425(2) . ?
C21 H21 0.9300 . ?
C24 C23 1.388(3) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
N5 C26 1.362(2) . ?
N5 C25 1.381(3) . ?
C26 N6 1.315(3) . ?
C26 H26 0.9300 . ?
C25 C27 1.345(3) . ?
C25 H25 0.9300 . ?
N6 C27 1.380(3) . ?
N6 Cd1 2.3793(16) 1_465 ?
C27 H27 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
O9 Cd1 O9 180.0 1_545 2_676 ?
O9 Cd1 N1 85.32(6) 1_545 . ?
O9 Cd1 N1 94.68(6) 2_676 . ?
O9 Cd1 N1 94.68(6) 1_545 2_666 ?
O9 Cd1 N1 85.32(6) 2_676 2_666 ?
N1 Cd1 N1 180.00(5) . 2_666 ?
O9 Cd1 N6 87.55(6) 1_545 2_576 ?
O9 Cd1 N6 92.45(5) 2_676 2_576 ?
N1 Cd1 N6 86.19(6) . 2_576 ?
N1 Cd1 N6 93.81(6) 2_666 2_576 ?
O9 Cd1 N6 92.45(5) 1_545 1_645 ?
O9 Cd1 N6 87.55(6) 2_676 1_645 ?
N1 Cd1 N6 93.81(6) . 1_645 ?
N1 Cd1 N6 86.19(6) 2_666 1_645 ?
N6 Cd1 N6 180.000(1) 2_576 1_645 ?
O5 Cd2 O2 121.95(9) . 2_577 ?
O5 Cd2 O4 112.78(9) . 2_577 ?
O2 Cd2 O4 88.95(9) 2_577 2_577 ?
O5 Cd2 O1 87.19(9) . . ?
O2 Cd2 O1 149.93(8) 2_577 . ?
O4 Cd2 O1 85.62(9) 2_577 . ?
O5 Cd2 O3 94.62(8) . . ?
O2 Cd2 O3 85.61(9) 2_577 . ?
O4 Cd2 O3 150.38(8) 2_577 . ?
O1 Cd2 O3 84.69(9) . . ?
O5 Cd2 Cd2 162.32(7) . 2_577 ?
O2 Cd2 Cd2 75.15(6) 2_577 2_577 ?
O4 Cd2 Cd2 68.97(5) 2_577 2_577 ?
O1 Cd2 Cd2 75.30(6) . 2_577 ?
O3 Cd2 Cd2 81.50(5) . 2_577 ?
O6 C36 O5 122.3(3) . . ?
O6 C36 C37 120.4(3) . . ?
O5 C36 C37 117.3(2) . . ?
C37 C39 C38 120.4(2) 2_576 . ?
C37 C39 H39 119.8 2_576 . ?
C38 C39 H39 119.8 . . ?
C1 N2 C3 106.88(18) . . ?
C1 N2 C4 124.52(19) . . ?
C3 N2 C4 128.55(19) . . ?
C1 N1 C2 105.09(18) . . ?
C1 N1 Cd1 122.05(15) . . ?
C2 N1 Cd1 132.54(15) . . ?
C32 O4 Cd2 142.93(18) . 2_577 ?
C36 O5 Cd2 109.44(19) . . ?
C28 O2 Cd2 132.10(18) . 2_577 ?
C35 C34 C33 119.9(2) 2_567 . ?
C35 C34 H34 120.1 2_567 . ?
C33 C34 H34 120.1 . . ?
C28 O1 Cd2 130.00(17) . . ?
C38 C37 C39 119.06(19) . 2_576 ?
C38 C37 C36 120.2(2) . . ?
C39 C37 C36 120.7(2) 2_576 . ?
C5 C4 C9 121.2(2) . . ?
C5 C4 N2 118.7(2) . . ?
C9 C4 N2 120.10(19) . . ?
N1 C1 N2 111.76(19) . . ?
N1 C1 H1 124.1 . . ?
N2 C1 H1 124.1 . . ?
C35 C33 C34 119.09(19) . . ?
C35 C33 C32 119.48(19) . . ?
C34 C33 C32 121.4(2) . . ?
C30 C29 C31 118.9(2) . 2_677 ?
C30 C29 C28 121.0(2) . . ?
C31 C29 C28 120.2(2) 2_677 . ?
C32 O3 Cd2 120.65(16) . . ?
O2 C28 O1 126.4(2) . . ?
O2 C28 C29 116.5(2) . . ?
O1 C28 C29 117.1(2) . . ?
C33 C35 C34 121.04(19) . 2_567 ?
C33 C35 H35 119.5 . . ?
C34 C35 H35 119.5 2_567 . ?
O4 C32 O3 125.8(2) . . ?
O4 C32 C33 116.4(2) . . ?
O3 C32 C33 117.8(2) . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C2 C3 N2 106.1(2) . . ?
C2 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C4 C9 C8 118.6(2) . . ?
C4 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C37 C38 C39 120.5(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C6 C7 C8 119.65(19) . . ?
C6 C7 P1 123.22(15) . . ?
C8 C7 P1 117.11(16) . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C3 C2 N1 110.1(2) . . ?
C3 C2 H2 124.9 . . ?
N1 C2 H2 124.9 . . ?
C29 C31 C30 120.6(2) 2_677 . ?
C29 C31 H31 119.7 2_677 . ?
C30 C31 H31 119.7 . . ?
O9 P1 C10 110.40(9) . . ?
O9 P1 C7 110.05(9) . . ?
C10 P1 C7 109.88(9) . . ?
O9 P1 C19 112.30(9) . . ?
C10 P1 C19 106.91(9) . . ?
C7 P1 C19 107.19(9) . . ?
P1 O9 Cd1 149.39(9) . 1_565 ?
C15 C10 C11 119.24(19) . . ?
C15 C10 P1 117.25(16) . . ?
C11 C10 P1 123.27(17) . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C15 C14 120.4(2) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C18 N4 C16 106.4(2) . . ?
C18 N4 C13 127.4(3) . . ?
C16 N4 C13 125.9(2) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 N4 119.0(2) . . ?
C12 C13 N4 120.6(2) . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C17 C16 N4 105.6(3) . . ?
C17 C16 H16 127.2 . . ?
N4 C16 H16 127.2 . . ?
C18 N3 C17 105.0(3) . . ?
N3 C18 N4 112.1(3) . . ?
N3 C18 H18 123.9 . . ?
N4 C18 H18 123.9 . . ?
C16 C17 N3 110.9(3) . . ?
C16 C17 H17 124.6 . . ?
N3 C17 H17 124.6 . . ?
C20 C19 C24 118.18(19) . . ?
C20 C19 P1 118.21(15) . . ?
C24 C19 P1 123.13(16) . . ?
C21 C20 C19 121.52(19) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C23 C22 C21 119.73(19) . . ?
C23 C22 N5 121.10(18) . . ?
C21 C22 N5 119.14(18) . . ?
C20 C21 C22 119.72(19) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C19 C24 C23 120.9(2) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C26 N5 C25 106.48(16) . . ?
C26 N5 C22 127.85(17) . . ?
C25 N5 C22 125.60(16) . . ?
N6 C26 N5 111.34(17) . . ?
N6 C26 H26 124.3 . . ?
N5 C26 H26 124.3 . . ?
C27 C25 N5 106.39(18) . . ?
C27 C25 H25 126.8 . . ?
N5 C25 H25 126.8 . . ?
C26 N6 C27 105.61(16) . . ?
C26 N6 Cd1 135.14(13) . 1_465 ?
C27 N6 Cd1 117.84(13) . 1_465 ?
C25 C27 N6 110.19(18) . . ?
C25 C27 H27 124.9 . . ?
N6 C27 H27 124.9 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.527
_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_3
_database_code_depnum_ccdc_archive 'CCDC 1888274'
_audit_update_record             
;
2019-01-02 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C78 H62 Cd2 N12 O14 P2'
_chemical_formula_sum            'C78 H62 Cd2 N12 O14 P2'
_chemical_formula_weight         1678.14

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.889(5)
_cell_length_b                   10.961(5)
_cell_length_c                   15.897(5)
_cell_angle_alpha                83.872(5)
_cell_angle_beta                 87.251(5)
_cell_angle_gamma                74.609(5)
_cell_volume                     1818.5(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6926
_cell_measurement_theta_min      1.29
_cell_measurement_theta_max      25.73

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            11108
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         25.73
_reflns_number_total             6926
_reflns_number_gt                5118
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.1199P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0053(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6926
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1886
_refine_ls_wR_factor_gt          0.1661
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
C1 C 0.3146(6) 0.4150(6) 0.5758(4) 0.0381(13) Uani 1 1 d . . .
H1 H 0.3334 0.4827 0.5421 0.046 Uiso 1 1 calc R . .
C2 C 0.2317(7) 0.2601(6) 0.6210(4) 0.0492(16) Uani 1 1 d . . .
H2 H 0.1841 0.2006 0.6250 0.059 Uiso 1 1 calc R . .
C3 C 0.3105(7) 0.2723(6) 0.6776(4) 0.0498(16) Uani 1 1 d . . .
H3 H 0.3272 0.2227 0.7290 0.060 Uiso 1 1 calc R . .
C4 C 0.1684(6) 0.3706(6) 0.4760(4) 0.0369(13) Uani 1 1 d . . .
C5 C 0.1343(6) 0.4898(6) 0.4332(4) 0.0439(15) Uani 1 1 d . . .
H5 H 0.1484 0.5588 0.4568 0.053 Uiso 1 1 calc R . .
C6 C 0.0790(7) 0.5067(6) 0.3549(4) 0.0493(16) Uani 1 1 d . . .
H6 H 0.0578 0.5871 0.3253 0.059 Uiso 1 1 calc R . .
C7 C 0.0548(6) 0.4050(6) 0.3201(4) 0.0433(15) Uani 1 1 d . A .
C8 C 0.0860(7) 0.2868(7) 0.3653(5) 0.0550(18) Uani 1 1 d . . .
H8 H 0.0699 0.2176 0.3430 0.066 Uiso 1 1 calc R . .
C9 C 0.1410(7) 0.2707(6) 0.4432(4) 0.0540(18) Uani 1 1 d . . .
H9 H 0.1597 0.1912 0.4739 0.065 Uiso 1 1 calc R . .
C10 C -0.0838(7) 0.3083(7) 0.2009(4) 0.0524(17) Uani 1 1 d . A .
C11 C -0.2073(7) 0.3222(7) 0.2293(4) 0.0514(17) Uani 1 1 d . . .
H11 H -0.2450 0.3879 0.2623 0.062 Uiso 1 1 calc R . .
C12 C -0.2762(7) 0.2411(7) 0.2102(5) 0.0582(19) Uani 1 1 d . A .
H12 H -0.3598 0.2521 0.2300 0.070 Uiso 1 1 calc R . .
C13 C -0.2215(8) 0.1435(8) 0.1615(6) 0.070(2) Uani 1 1 d . . .
C14 C -0.094(2) 0.095(2) 0.1601(18) 0.056(7) Uiso 0.37(3) 1 d P A 1
C14' C -0.0964(13) 0.1374(15) 0.1243(11) 0.060(4) Uiso 0.63(3) 1 d P A 2
C15 C -0.0264(9) 0.2051(10) 0.1549(8) 0.098(4) Uani 1 1 d . . .
C16 C -0.3906(13) 0.0331(11) 0.1795(8) 0.103(4) Uani 1 1 d . . .
H16 H -0.4184 0.0608 0.2321 0.124 Uiso 1 1 calc R A .
C17 C -0.3707(16) -0.0580(13) 0.0678(11) 0.130(5) Uani 1 1 d . . .
H17 H -0.3818 -0.1087 0.0269 0.155 Uiso 1 1 calc R A .
C18 C -0.2816(15) 0.0042(14) 0.0630(10) 0.147(6) Uani 1 1 d . A .
H18 H -0.2228 0.0088 0.0192 0.176 Uiso 1 1 calc R . .
C19 C 0.1253(6) 0.4126(7) 0.1419(4) 0.0506(17) Uani 1 1 d . A .
C20 C 0.2397(8) 0.3386(11) 0.1576(5) 0.091(3) Uani 1 1 d . . .
C21 C 0.3417(19) 0.361(2) 0.1064(13) 0.049(6) Uiso 0.37(3) 1 d P A 1
C21' C 0.3364(10) 0.3040(14) 0.0929(7) 0.043(4) Uiso 0.63(3) 1 d P A 2
C22 C 0.3186(6) 0.3837(7) 0.0210(4) 0.0458(15) Uani 1 1 d . . .
C23 C 0.2136(9) 0.4888(10) 0.0072(6) 0.083(3) Uani 1 1 d . A .
H23 H 0.2094 0.5469 -0.0404 0.100 Uiso 1 1 calc R . .
C24 C 0.1126(9) 0.5027(9) 0.0698(6) 0.079(3) Uani 1 1 d . . .
H24 H 0.0398 0.5701 0.0631 0.094 Uiso 1 1 calc R A .
C25 C 0.4008(6) 0.3919(6) -0.1273(4) 0.0411(14) Uani 1 1 d . . .
H25 H 0.3219 0.4156 -0.1530 0.049 Uiso 1 1 calc R A .
C26 C 0.5472(7) 0.3350(8) -0.0300(4) 0.061(2) Uani 1 1 d . . .
H26 H 0.5881 0.3127 0.0215 0.074 Uiso 1 1 calc R A .
C27 C 0.6020(7) 0.3402(7) -0.1075(4) 0.0556(18) Uani 1 1 d . . .
H27 H 0.6893 0.3223 -0.1184 0.067 Uiso 1 1 calc R . .
C28 C 0.7672(8) 0.2390(7) 0.6503(5) 0.055(2) Uani 1 1 d . . .
C29 C 0.8714(6) 0.1431(6) 0.6047(4) 0.0452(15) Uani 1 1 d . . .
C30 C 0.8568(6) 0.1321(6) 0.5210(5) 0.0498(17) Uani 1 1 d . . .
H30 H 0.7873 0.1855 0.4923 0.060 Uiso 1 1 calc R . .
C31 C 0.9471(6) 0.0397(6) 0.4776(4) 0.0425(14) Uani 1 1 d . . .
C32 C 0.9304(7) 0.0259(7) 0.3928(4) 0.0506(16) Uani 1 1 d . . .
H32 H 0.8589 0.0753 0.3641 0.061 Uiso 1 1 calc R . .
C33 C 1.0232(7) -0.0639(7) 0.3520(5) 0.0558(18) Uani 1 1 d . . .
H33 H 1.0149 -0.0711 0.2949 0.067 Uiso 1 1 calc R . .
C34 C 0.5283(6) 0.6620(6) 0.6307(4) 0.0448(15) Uani 1 1 d . . .
C35 C 0.5264(6) 0.7940(5) 0.5935(4) 0.0414(14) Uani 1 1 d . . .
C36 C 0.4791(6) 0.8355(6) 0.5153(4) 0.0414(14) Uani 1 1 d . . .
H36 H 0.4478 0.7816 0.4859 0.050 Uiso 1 1 calc R . .
C37 C 0.4760(6) 0.9595(6) 0.4772(4) 0.0395(13) Uani 1 1 d . . .
C38 C 0.4276(7) 1.0048(6) 0.3953(4) 0.0493(16) Uani 1 1 d . . .
H38 H 0.3968 0.9520 0.3646 0.059 Uiso 1 1 calc R . .
C39 C 0.4254(7) 1.1260(6) 0.3606(4) 0.0487(16) Uani 1 1 d . . .
H39 H 0.3924 1.1550 0.3071 0.058 Uiso 1 1 calc R . .
N1 N 0.3651(5) 0.3707(5) 0.6491(3) 0.0424(12) Uani 1 1 d . . .
N2 N 0.2324(5) 0.3520(5) 0.5542(3) 0.0385(11) Uani 1 1 d . . .
N3 N -0.2956(8) 0.0611(7) 0.1382(6) 0.084(2) Uani 1 1 d . A .
N4 N -0.4453(12) -0.0393(11) 0.1399(8) 0.121(4) Uani 1 1 d . A .
N5 N 0.4180(5) 0.3697(5) -0.0431(3) 0.0425(12) Uani 1 1 d . A .
N6 N 0.5102(5) 0.3757(5) -0.1678(3) 0.0434(12) Uani 1 1 d . . .
O1 O 0.6788(5) 0.3070(5) 0.6088(4) 0.0664(15) Uani 1 1 d . . .
O2 O 0.7797(6) 0.2431(6) 0.7285(4) 0.0821(19) Uani 1 1 d . . .
O3 O 0.4871(6) 0.5927(5) 0.5888(3) 0.0762(18) Uani 1 1 d . . .
O4 O 0.5727(5) 0.6229(4) 0.7026(3) 0.0635(14) Uani 1 1 d . . .
O5 O -0.0996(5) 0.5600(5) 0.1989(3) 0.0554(12) Uani 1 1 d . A .
OW1 O -0.0054(14) 0.7817(10) 0.1678(8) 0.190(5) Uani 1 1 d . . .
OW2 O -0.7188(10) -0.0099(8) 0.1782(6) 0.138(3) Uani 1 1 d . . .
P1 P -0.00920(17) 0.43402(18) 0.21483(11) 0.0467(4) Uani 1 1 d . . .
Cd1 Cd 0.54173(4) 0.42046(4) 0.69271(3) 0.03623(19) 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
C1 N1 1.301(8) . ?
C1 N2 1.343(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.314(9) . ?
C2 N2 1.385(8) . ?
C2 H2 0.9300 . ?
C3 N1 1.390(8) . ?
C3 H3 0.9300 . ?
C4 C9 1.367(9) . ?
C4 C5 1.373(9) . ?
C4 N2 1.423(8) . ?
C5 C6 1.382(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(10) . ?
C7 P1 1.807(7) . ?
C8 C9 1.377(10) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.373(10) . ?
C10 C15 1.400(11) . ?
C10 P1 1.812(7) . ?
C11 C12 1.370(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.34(2) . ?
C13 N3 1.446(10) . ?
C13 C14' 1.447(17) . ?
C14 C15 1.57(3) . ?
C14' C15 1.335(15) . ?
C16 N3 1.286(13) . ?
C16 N4 1.332(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.321(17) . ?
C17 N4 1.374(18) . ?
C17 H17 0.9300 . ?
C18 N3 1.390(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.313(11) . ?
C19 C24 1.418(12) . ?
C19 P1 1.805(7) . ?
C20 C21 1.40(2) . ?
C20 C21' 1.442(14) . ?
C21 C22 1.38(2) . ?
C21' C22 1.352(13) . ?
C22 C23 1.398(12) . ?
C22 N5 1.439(8) . ?
C23 C24 1.436(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N6 1.305(8) . ?
C25 N5 1.348(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.344(10) . ?
C26 N5 1.377(9) . ?
C26 H26 0.9300 . ?
C27 N6 1.370(9) . ?
C27 H27 0.9300 . ?
C28 O1 1.222(10) . ?
C28 O2 1.262(10) . ?
C28 C29 1.539(9) . ?
C29 C30 1.369(10) . ?
C29 C33 1.401(10) 2_756 ?
C30 C31 1.423(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.399(9) . ?
C31 C31 1.416(13) 2_756 ?
C32 C33 1.399(10) . ?
C32 H32 0.9300 . ?
C33 C29 1.401(10) 2_756 ?
C33 H33 0.9300 . ?
C34 O3 1.239(8) . ?
C34 O4 1.250(8) . ?
C34 C35 1.499(8) . ?
C34 Cd1 2.693(6) . ?
C35 C36 1.354(9) . ?
C35 C39 1.413(9) 2_676 ?
C36 C37 1.420(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.417(9) . ?
C37 C37 1.416(11) 2_676 ?
C38 C39 1.378(9) . ?
C38 H38 0.9300 . ?
C39 C35 1.413(8) 2_676 ?
C39 H39 0.9300 . ?
N1 Cd1 2.290(5) . ?
N6 Cd1 2.249(5) 1_554 ?
O1 Cd1 2.175(5) . ?
O3 Cd1 2.340(5) . ?
O4 Cd1 2.354(5) . ?
O5 P1 1.472(5) . ?
Cd1 N6 2.249(5) 1_556 ?

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
N1 C1 N2 112.5(5) . . ?
N1 C1 H1 123.7 . . ?
N2 C1 H1 123.7 . . ?
C3 C2 N2 107.4(5) . . ?
C3 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
C2 C3 N1 109.8(6) . . ?
C2 C3 H3 125.1 . . ?
N1 C3 H3 125.1 . . ?
C9 C4 C5 119.8(6) . . ?
C9 C4 N2 120.5(6) . . ?
C5 C4 N2 119.6(5) . . ?
C4 C5 C6 119.8(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 120.6(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 118.8(6) . . ?
C8 C7 P1 123.5(5) . . ?
C6 C7 P1 117.6(5) . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C4 C9 C8 120.7(6) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C15 118.6(7) . . ?
C11 C10 P1 118.0(5) . . ?
C15 C10 P1 123.1(6) . . ?
C10 C11 C12 121.4(6) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 119.9(7) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.1(11) . . ?
C14 C13 N3 115.8(11) . . ?
C12 C13 N3 120.0(8) . . ?
C14 C13 C14' 28.5(10) . . ?
C12 C13 C14' 118.5(8) . . ?
N3 C13 C14' 120.9(8) . . ?
C13 C14 C15 109.9(17) . . ?
C15 C14' C13 118.2(11) . . ?
C14' C15 C10 120.7(9) . . ?
C14' C15 C14 26.1(9) . . ?
C10 C15 C14 116.4(11) . . ?
N3 C16 N4 113.8(12) . . ?
N3 C16 H16 123.1 . . ?
N4 C16 H16 123.1 . . ?
C18 C17 N4 112.3(12) . . ?
C18 C17 H17 123.8 . . ?
N4 C17 H17 123.8 . . ?
C17 C18 N3 104.5(14) . . ?
C17 C18 H18 127.8 . . ?
N3 C18 H18 127.8 . . ?
C20 C19 C24 117.1(7) . . ?
C20 C19 P1 125.5(6) . . ?
C24 C19 P1 116.0(6) . . ?
C19 C20 C21 118.0(11) . . ?
C19 C20 C21' 123.3(8) . . ?
C21 C20 C21' 28.4(9) . . ?
C22 C21 C20 115.3(16) . . ?
C22 C21' C20 114.5(9) . . ?
C21' C22 C21 29.6(9) . . ?
C21' C22 C23 124.1(8) . . ?
C21 C22 C23 108.9(11) . . ?
C21' C22 N5 119.4(7) . . ?
C21 C22 N5 123.5(10) . . ?
C23 C22 N5 116.3(6) . . ?
C22 C23 C24 116.9(8) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 H23 121.5 . . ?
C19 C24 C23 119.2(8) . . ?
C19 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N6 C25 N5 110.6(6) . . ?
N6 C25 H25 124.7 . . ?
N5 C25 H25 124.7 . . ?
C27 C26 N5 105.6(6) . . ?
C27 C26 H26 127.2 . . ?
N5 C26 H26 127.2 . . ?
C26 C27 N6 109.9(6) . . ?
C26 C27 H27 125.0 . . ?
N6 C27 H27 125.0 . . ?
O1 C28 O2 124.2(7) . . ?
O1 C28 C29 118.2(7) . . ?
O2 C28 C29 117.5(8) . . ?
C30 C29 C33 119.9(6) . 2_756 ?
C30 C29 C28 118.6(7) . . ?
C33 C29 C28 121.4(7) 2_756 . ?
C29 C30 C31 120.6(7) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C31 120.6(7) . 2_756 ?
C32 C31 C30 120.7(6) . . ?
C31 C31 C30 118.7(8) 2_756 . ?
C33 C32 C31 118.7(7) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C29 121.4(7) . 2_756 ?
C32 C33 H33 119.3 . . ?
C29 C33 H33 119.3 2_756 . ?
O3 C34 O4 121.1(6) . . ?
O3 C34 C35 119.2(6) . . ?
O4 C34 C35 119.7(6) . . ?
O3 C34 Cd1 60.3(3) . . ?
O4 C34 Cd1 60.9(3) . . ?
C35 C34 Cd1 177.2(5) . . ?
C36 C35 C39 120.3(6) . 2_676 ?
C36 C35 C34 119.5(6) . . ?
C39 C35 C34 120.2(6) 2_676 . ?
C35 C36 C37 121.6(6) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C37 118.9(7) . 2_676 ?
C38 C37 C36 122.5(6) . . ?
C37 C37 C36 118.6(7) 2_676 . ?
C39 C38 C37 120.9(6) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C35 119.8(6) . 2_676 ?
C38 C39 H39 120.1 . . ?
C35 C39 H39 120.1 2_676 . ?
C1 N1 C3 104.9(5) . . ?
C1 N1 Cd1 122.3(4) . . ?
C3 N1 Cd1 130.9(4) . . ?
C1 N2 C2 105.4(5) . . ?
C1 N2 C4 126.5(5) . . ?
C2 N2 C4 127.9(5) . . ?
C16 N3 C18 107.3(9) . . ?
C16 N3 C13 127.2(9) . . ?
C18 N3 C13 125.4(10) . . ?
C16 N4 C17 102.0(10) . . ?
C25 N5 C26 107.4(5) . . ?
C25 N5 C22 125.9(5) . . ?
C26 N5 C22 126.7(5) . . ?
C25 N6 C27 106.4(5) . . ?
C25 N6 Cd1 126.8(4) . 1_554 ?
C27 N6 Cd1 126.4(4) . 1_554 ?
C28 O1 Cd1 109.2(5) . . ?
C34 O3 Cd1 92.4(4) . . ?
C34 O4 Cd1 91.4(4) . . ?
O5 P1 C19 112.1(3) . . ?
O5 P1 C7 113.1(3) . . ?
C19 P1 C7 106.7(3) . . ?
O5 P1 C10 111.1(3) . . ?
C19 P1 C10 105.7(3) . . ?
C7 P1 C10 107.7(3) . . ?
O1 Cd1 N6 127.6(2) . 1_556 ?
O1 Cd1 N1 96.97(19) . . ?
N6 Cd1 N1 96.64(19) 1_556 . ?
O1 Cd1 O3 92.5(2) . . ?
N6 Cd1 O3 139.1(2) 1_556 . ?
N1 Cd1 O3 84.53(19) . . ?
O1 Cd1 O4 113.5(2) . . ?
N6 Cd1 O4 96.00(18) 1_556 . ?
N1 Cd1 O4 128.41(19) . . ?
O3 Cd1 O4 55.01(17) . . ?
O1 Cd1 C34 103.9(2) . . ?
N6 Cd1 C34 119.47(19) 1_556 . ?
N1 Cd1 C34 107.5(2) . . ?
O3 Cd1 C34 27.37(19) . . ?
O4 Cd1 C34 27.65(18) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.73
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.708
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.138
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1888275'
_audit_update_record             
;
2019-01-02 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C86 H92 Cd2 N12 O25 P2'
_chemical_formula_sum            'C86 H92 Cd2 N12 O25 P2'
_chemical_formula_weight         1980.46

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.088(5)
_cell_length_b                   15.743(5)
_cell_length_c                   18.126(5)
_cell_angle_alpha                111.637(5)
_cell_angle_beta                 100.107(5)
_cell_angle_gamma                94.589(5)
_cell_volume                     2601.2(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13065
_cell_measurement_theta_min      1.24
_cell_measurement_theta_max      28.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1018
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            18980
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         28.49
_reflns_number_total             13065
_reflns_number_gt                9640
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.031 0.000 0.500 872 209
_platon_squeeze_details          
;
;
_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)+(0.0836P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13065
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
C1 C 0.9535(5) 0.2617(3) 0.2793(2) 0.0887(16) Uani 1 1 d . . .
C2 C 1.0789(9) 0.3274(5) 0.3330(5) 0.214(2) Uani 1 1 d . . .
C3 C 1.2058(9) 0.2927(5) 0.3355(5) 0.214(2) Uani 1 1 d . . .
H3 H 1.2058 0.2303 0.3060 0.257 Uiso 1 1 calc R . .
C4 C 1.3315(9) 0.3502(5) 0.3814(5) 0.214(2) Uani 1 1 d . . .
H4 H 1.4149 0.3290 0.3804 0.257 Uiso 1 1 calc R . .
C5 C 1.3193(9) 0.4467(5) 0.4310(5) 0.214(2) Uani 1 1 d . . .
C6 C 1.1946(9) 0.4788(5) 0.4252(5) 0.214(2) Uani 1 1 d . . .
H6 H 1.1895 0.5402 0.4557 0.257 Uiso 1 1 calc R . .
C7 C 1.0775(9) 0.4186(5) 0.3736(5) 0.214(2) Uani 1 1 d . . .
H7 H 0.9963 0.4419 0.3669 0.257 Uiso 1 1 calc R . .
C8 C 1.4365(8) 0.5126(5) 0.4936(5) 0.214(2) Uani 1 1 d . . .
H8 H 1.4235 0.5719 0.5247 0.257 Uiso 1 1 calc R . .
C9 C 0.7103(4) -0.07865(18) 0.12369(18) 0.0503(7) Uani 1 1 d . . .
C10 C 0.6730(3) -0.18233(17) 0.09526(18) 0.0454(6) Uani 1 1 d . . .
C11 C 0.7671(3) -0.2371(2) 0.1058(3) 0.0716(11) Uani 1 1 d . . .
H11 H 0.8578 -0.2104 0.1294 0.086 Uiso 1 1 calc R . .
C12 C 0.7297(3) -0.3315(2) 0.0819(3) 0.0750(12) Uani 1 1 d . . .
H12 H 0.7959 -0.3671 0.0898 0.090 Uiso 1 1 calc R . .
C13 C 0.5968(3) -0.37384(17) 0.0468(2) 0.0488(7) Uani 1 1 d . . .
C14 C 0.5036(3) -0.3180(2) 0.0325(3) 0.0783(13) Uani 1 1 d . . .
H14 H 0.4145 -0.3451 0.0048 0.094 Uiso 1 1 calc R . .
C15 C 0.5396(3) -0.2241(2) 0.0582(3) 0.0745(12) Uani 1 1 d . . .
H15 H 0.4736 -0.1883 0.0507 0.089 Uiso 1 1 calc R . .
C16 C 0.5592(3) -0.47449(18) 0.0206(2) 0.0538(8) Uani 1 1 d . . .
H16 H 0.6273 -0.5056 0.0350 0.065 Uiso 1 1 calc R . .
C17 C 0.8494(4) 0.3585(2) 0.68935(19) 0.0544(8) Uani 1 1 d . . .
C18 C 0.7121(5) 0.3279(4) 0.6573(2) 0.0936(15) Uani 1 1 d . . .
H18 H 0.6517 0.3418 0.6919 0.112 Uiso 1 1 calc R . .
C19 C 0.6622(5) 0.2778(4) 0.5761(3) 0.0995(16) Uani 1 1 d . . .
H19 H 0.5686 0.2602 0.5559 0.119 Uiso 1 1 calc R . .
C20 C 0.7471(5) 0.2538(3) 0.5252(2) 0.0738(11) Uani 1 1 d . . .
C21 C 0.8847(6) 0.2825(5) 0.5556(3) 0.128(2) Uani 1 1 d . . .
H21 H 0.9445 0.2659 0.5209 0.153 Uiso 1 1 calc R . .
C22 C 0.9355(5) 0.3362(4) 0.6380(3) 0.0998(16) Uani 1 1 d . . .
H22 H 1.0287 0.3569 0.6579 0.120 Uiso 1 1 calc R . .
C23 C 0.5583(7) 0.1612(6) 0.4016(3) 0.175(4) Uani 1 1 d . . .
H23 H 0.4847 0.1604 0.4260 0.210 Uiso 1 1 calc R . .
C24 C 0.5582(8) 0.1229(6) 0.3210(3) 0.170(4) Uani 1 1 d . . .
H24 H 0.4811 0.0913 0.2802 0.205 Uiso 1 1 calc R . .
C25 C 0.7621(5) 0.1863(3) 0.3801(2) 0.0767(11) Uani 1 1 d . . .
H25 H 0.8543 0.2081 0.3890 0.092 Uiso 1 1 calc R . .
C26 C 0.8762(3) 0.35565(19) 0.84961(17) 0.0415(6) Uani 1 1 d . . .
C27 C 0.8708(3) 0.39522(19) 0.93077(17) 0.0423(6) Uani 1 1 d . . .
H27 H 0.8722 0.4587 0.9553 0.051 Uiso 1 1 calc R . .
C28 C 0.8634(3) 0.34124(19) 0.97623(17) 0.0426(6) Uani 1 1 d . . .
H28 H 0.8621 0.3684 1.0311 0.051 Uiso 1 1 calc R . .
C29 C 0.8578(3) 0.24589(18) 0.93835(16) 0.0398(6) Uani 1 1 d . . .
C30 C 0.8568(4) 0.2055(2) 0.85628(19) 0.0567(8) Uani 1 1 d . . .
H30 H 0.8490 0.1415 0.8307 0.068 Uiso 1 1 calc R . .
C31 C 0.8674(4) 0.2600(2) 0.81240(19) 0.0569(8) Uani 1 1 d . . .
H31 H 0.8687 0.2327 0.7575 0.068 Uiso 1 1 calc R . .
C32 C 0.9143(4) 0.1102(2) 0.9711(2) 0.0572(8) Uani 1 1 d . . .
H32 H 0.9640 0.0845 0.9319 0.069 Uiso 1 1 calc R . .
C33 C 0.8857(3) 0.0781(2) 1.0272(2) 0.0525(7) Uani 1 1 d . . .
H33 H 0.9135 0.0257 1.0332 0.063 Uiso 1 1 calc R . .
C34 C 0.7946(3) 0.20007(19) 1.04738(17) 0.0420(6) Uani 1 1 d . . .
H34 H 0.7480 0.2487 1.0696 0.050 Uiso 1 1 calc R . .
C35 C 0.8289(3) 0.52482(19) 0.82453(16) 0.0410(6) Uani 1 1 d . . .
C36 C 0.8979(3) 0.6098(2) 0.8354(2) 0.0503(7) Uani 1 1 d . . .
H36 H 0.9890 0.6152 0.8321 0.060 Uiso 1 1 calc R . .
C37 C 0.8330(3) 0.6865(2) 0.8510(2) 0.0537(7) Uani 1 1 d . . .
H37 H 0.8802 0.7436 0.8593 0.064 Uiso 1 1 calc R . .
C38 C 0.6959(3) 0.67723(19) 0.85416(17) 0.0433(6) Uani 1 1 d . . .
C40 C 0.6926(3) 0.5174(2) 0.8303(2) 0.0501(7) Uani 1 1 d . . .
H40 H 0.6463 0.4612 0.8248 0.060 Uiso 1 1 calc R . .
C41 C 0.4957(3) 0.75459(19) 0.83525(19) 0.0474(7) Uani 1 1 d . . .
H41 H 0.4345 0.7009 0.8027 0.057 Uiso 1 1 calc R . .
C42 C 0.5821(3) 0.8963(2) 0.9042(2) 0.0615(9) Uani 1 1 d . . .
H42 H 0.5907 0.9603 0.9292 0.074 Uiso 1 1 calc R . .
C43 C 0.6838(4) 0.8476(2) 0.9101(2) 0.0678(10) Uani 1 1 d . . .
H43 H 0.7738 0.8711 0.9380 0.081 Uiso 1 1 calc R . .
C339 C 0.6262(3) 0.5938(2) 0.8442(2) 0.0510(7) Uani 1 1 d . . .
H339 H 0.5348 0.5885 0.8467 0.061 Uiso 1 1 calc R . .
N1 N 0.6937(4) 0.2020(3) 0.4398(2) 0.0872(11) Uani 1 1 d . . .
N2 N 0.6847(5) 0.1365(3) 0.30767(19) 0.0898(12) Uani 1 1 d . . .
N3 N 0.8544(2) 0.18900(16) 0.98383(14) 0.0426(5) Uani 1 1 d . . .
N4 N 0.8106(2) 0.13390(16) 1.07329(15) 0.0440(5) Uani 1 1 d . . .
N5 N 0.6279(2) 0.75581(15) 0.86647(15) 0.0453(5) Uani 1 1 d . . .
N6 N 0.4638(2) 0.83880(16) 0.85653(16) 0.0477(6) Uani 1 1 d . . .
O1 O 0.8498(4) 0.2928(2) 0.25903(19) 0.0923(10) Uani 1 1 d . . .
O2 O 0.9601(3) 0.1761(2) 0.25563(18) 0.0928(10) Uani 1 1 d . . .
O3 O 0.6176(3) -0.03166(14) 0.12732(17) 0.0703(7) Uani 1 1 d . . .
O4 O 0.8331(3) -0.04304(16) 0.14181(17) 0.0744(7) Uani 1 1 d . . .
O5 O 1.0698(2) 0.45767(17) 0.81505(15) 0.0606(6) Uani 1 1 d . . .
Cd1 Cd 0.73957(2) 0.115258(12) 0.183172(11) 0.04045(8) Uani 1 1 d . . .
P1 P 0.91929(8) 0.42741(5) 0.79659(5) 0.04349(17) 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
C1 O1 1.244(6) . ?
C1 O2 1.266(6) . ?
C1 C2 1.495(6) . ?
C2 C7 1.354(12) . ?
C2 C3 1.431(13) . ?
C3 C4 1.418(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.481(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(13) . ?
C5 C8 1.492(7) . ?
C6 C7 1.396(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C8 1.377(17) 2_866 ?
C8 H8 0.9300 . ?
C9 O3 1.234(4) . ?
C9 O4 1.252(4) . ?
C9 C10 1.512(4) . ?
C10 C11 1.368(4) . ?
C10 C15 1.382(4) . ?
C11 C12 1.385(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(4) . ?
C13 C16 1.472(4) . ?
C14 C15 1.372(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C16 1.311(6) 2_645 ?
C16 H16 0.9300 . ?
C17 C22 1.354(5) . ?
C17 C18 1.376(6) . ?
C17 P1 1.815(3) . ?
C18 C19 1.364(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.342(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(7) . ?
C20 N1 1.434(5) . ?
C21 C22 1.394(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.360(7) . ?
C23 N1 1.399(7) . ?
C23 H23 0.9300 . ?
C24 N2 1.355(8) . ?
C24 H24 0.9300 . ?
C25 N2 1.316(5) . ?
C25 N1 1.342(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(4) . ?
C26 C31 1.392(4) . ?
C26 P1 1.805(3) . ?
C27 C28 1.391(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(4) . ?
C29 N3 1.426(3) . ?
C30 C31 1.379(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.354(4) . ?
C32 N3 1.383(4) . ?
C32 H32 0.9300 . ?
C33 N4 1.352(4) . ?
C33 H33 0.9300 . ?
C34 N4 1.301(3) . ?
C34 N3 1.355(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.386(4) . ?
C35 C40 1.396(4) . ?
C35 P1 1.804(3) . ?
C36 C37 1.381(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.392(4) . ?
C37 H37 0.9300 . ?
C38 C339 1.373(4) . ?
C38 N5 1.427(3) . ?
C40 C339 1.387(4) . ?
C40 H40 0.9300 . ?
C41 N6 1.321(4) . ?
C41 N5 1.350(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.340(5) . ?
C42 N6 1.371(4) . ?
C42 H42 0.9300 . ?
C43 N5 1.379(4) . ?
C43 H43 0.9300 . ?
C339 H339 0.9300 . ?
N2 Cd1 2.328(3) . ?
N4 Cd1 2.338(2) 1_556 ?
N6 Cd1 2.314(3) 2_666 ?
O2 Cd1 2.301(3) . ?
O3 Cd1 2.295(2) . ?
O4 Cd1 2.629(3) . ?
O5 P1 1.494(2) . ?
Cd1 N6 2.314(3) 2_666 ?
Cd1 N4 2.338(2) 1_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 123.4(3) . . ?
O1 C1 C2 119.4(5) . . ?
O2 C1 C2 117.2(6) . . ?
C7 C2 C3 119.7(6) . . ?
C7 C2 C1 122.3(8) . . ?
C3 C2 C1 117.8(7) . . ?
C4 C3 C2 122.3(8) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 114.6(9) . . ?
C3 C4 H4 122.7 . . ?
C5 C4 H4 122.7 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 C8 116.4(8) . . ?
C4 C5 C8 122.1(8) . . ?
C5 C6 C7 119.8(8) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 121.7(9) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C8 C8 C5 121.4(10) 2_866 . ?
C8 C8 H8 119.3 2_866 . ?
C5 C8 H8 119.3 . . ?
O3 C9 O4 121.9(3) . . ?
O3 C9 C10 118.5(3) . . ?
O4 C9 C10 119.6(3) . . ?
C11 C10 C15 118.2(3) . . ?
C11 C10 C9 122.1(3) . . ?
C15 C10 C9 119.7(3) . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 116.7(3) . . ?
C12 C13 C16 120.7(3) . . ?
C14 C13 C16 122.4(3) . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C10 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C16 C16 C13 127.7(4) 2_645 . ?
C16 C16 H16 116.2 2_645 . ?
C13 C16 H16 116.2 . . ?
C22 C17 C18 118.1(4) . . ?
C22 C17 P1 118.9(3) . . ?
C18 C17 P1 123.0(3) . . ?
C19 C18 C17 121.7(4) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.0(4) . . ?
C19 C20 N1 120.2(4) . . ?
C21 C20 N1 120.7(4) . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.1(5) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 N1 104.8(5) . . ?
C24 C23 H23 127.6 . . ?
N1 C23 H23 127.6 . . ?
N2 C24 C23 111.4(6) . . ?
N2 C24 H24 124.3 . . ?
C23 C24 H24 124.3 . . ?
N2 C25 N1 112.8(4) . . ?
N2 C25 H25 123.6 . . ?
N1 C25 H25 123.6 . . ?
C27 C26 C31 119.2(3) . . ?
C27 C26 P1 120.4(2) . . ?
C31 C26 P1 119.8(2) . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 119.1(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 N3 119.2(2) . . ?
C28 C29 N3 120.4(2) . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 120.5(3) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C33 C32 N3 106.0(3) . . ?
C33 C32 H32 127.0 . . ?
N3 C32 H32 127.0 . . ?
N4 C33 C32 109.7(3) . . ?
N4 C33 H33 125.1 . . ?
C32 C33 H33 125.1 . . ?
N4 C34 N3 111.2(2) . . ?
N4 C34 H34 124.4 . . ?
N3 C34 H34 124.4 . . ?
C36 C35 C40 119.3(3) . . ?
C36 C35 P1 117.0(2) . . ?
C40 C35 P1 123.5(2) . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.2(3) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C339 C38 C37 120.9(3) . . ?
C339 C38 N5 120.3(3) . . ?
C37 C38 N5 118.8(3) . . ?
C339 C40 C35 120.1(3) . . ?
C339 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
N6 C41 N5 111.9(3) . . ?
N6 C41 H41 124.1 . . ?
N5 C41 H41 124.1 . . ?
C43 C42 N6 110.8(3) . . ?
C43 C42 H42 124.6 . . ?
N6 C42 H42 124.6 . . ?
C42 C43 N5 106.2(3) . . ?
C42 C43 H43 126.9 . . ?
N5 C43 H43 126.9 . . ?
C38 C339 C40 119.8(3) . . ?
C38 C339 H339 120.1 . . ?
C40 C339 H339 120.1 . . ?
C25 N1 C23 106.1(4) . . ?
C25 N1 C20 127.0(4) . . ?
C23 N1 C20 126.8(4) . . ?
C25 N2 C24 104.9(4) . . ?
C25 N2 Cd1 126.3(3) . . ?
C24 N2 Cd1 126.6(3) . . ?
C34 N3 C32 106.1(2) . . ?
C34 N3 C29 128.1(2) . . ?
C32 N3 C29 125.7(2) . . ?
C34 N4 C33 106.9(2) . . ?
C34 N4 Cd1 128.36(19) . 1_556 ?
C33 N4 Cd1 124.62(19) . 1_556 ?
C41 N5 C43 106.3(2) . . ?
C41 N5 C38 126.3(2) . . ?
C43 N5 C38 127.4(3) . . ?
C41 N6 C42 104.8(3) . . ?
C41 N6 Cd1 129.0(2) . 2_666 ?
C42 N6 Cd1 126.03(19) . 2_666 ?
C1 O2 Cd1 100.2(3) . . ?
C9 O3 Cd1 101.1(2) . . ?
C9 O4 Cd1 84.84(19) . . ?
O3 Cd1 O2 133.24(10) . . ?
O3 Cd1 N6 85.59(9) . 2_666 ?
O2 Cd1 N6 140.87(10) . 2_666 ?
O3 Cd1 N2 90.10(12) . . ?
O2 Cd1 N2 86.53(14) . . ?
N6 Cd1 N2 89.25(13) 2_666 . ?
O3 Cd1 N4 103.74(9) . 1_554 ?
O2 Cd1 N4 86.54(10) . 1_554 ?
N6 Cd1 N4 88.25(9) 2_666 1_554 ?
N2 Cd1 N4 165.70(11) . 1_554 ?
O3 Cd1 O4 51.85(9) . . ?
O2 Cd1 O4 83.87(10) . . ?
N6 Cd1 O4 134.66(8) 2_666 . ?
N2 Cd1 O4 103.85(12) . . ?
N4 Cd1 O4 87.82(9) 1_554 . ?
O5 P1 C35 111.69(14) . . ?
O5 P1 C26 111.37(13) . . ?
C35 P1 C26 108.24(13) . . ?
O5 P1 C17 112.65(15) . . ?
C35 P1 C17 106.78(14) . . ?
C26 P1 C17 105.79(14) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.49
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1888276'
_audit_update_record             
;
2019-01-02 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C88 H78 Cd2 F12 N12 O20 P2'
_chemical_formula_sum            'C88 H78 Cd2 F12 N12 O20 P2'
_chemical_formula_weight         2138.36

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.2201(8)
_cell_length_b                   16.5015(8)
_cell_length_c                   19.5574(10)
_cell_angle_alpha                97.7280(10)
_cell_angle_beta                 106.9440(10)
_cell_angle_gamma                97.7670(10)
_cell_volume                     4877.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23855
_cell_measurement_theta_min      1.11
_cell_measurement_theta_max      28.19

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   SADABS

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            36320
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         28.19
_reflns_number_total             23855
_reflns_number_gt                14236
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.026 -0.026 0.474 978 280
2 0.044 0.577 0.027 13 6
3 0.441 0.985 0.429 11 5
_platon_squeeze_details          
;
;
_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)+(0.0806P)²+0.0000P] 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         23855
_refine_ls_number_parameters     1135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.927
_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
C1 C 1.2046(5) -0.5117(3) 0.0072(3) 0.0631(15) Uani 1 1 d . . .
C2 C 1.1911(3) -0.4822(3) -0.0643(2) 0.0481(11) Uani 1 1 d . . .
C3 C 1.2599(3) -0.4428(3) -0.0812(2) 0.0534(12) Uani 1 1 d . . .
H3 H 1.3156 -0.4314 -0.0472 0.064 Uiso 1 1 calc R . .
C4 C 1.2480(3) -0.4191(3) -0.1495(2) 0.0470(11) Uani 1 1 d . . .
H4 H 1.2958 -0.3924 -0.1602 0.056 Uiso 1 1 calc R . .
C5 C 1.1657(3) -0.4355(2) -0.2005(2) 0.0351(9) Uani 1 1 d . . .
C6 C 1.0958(3) -0.4732(2) -0.1816(2) 0.0395(9) Uani 1 1 d . . .
H6 H 1.0397 -0.4826 -0.2147 0.047 Uiso 1 1 calc R . .
C7 C 1.1074(3) -0.4974(3) -0.1142(2) 0.0460(10) Uani 1 1 d . . .
H7 H 1.0597 -0.5234 -0.1030 0.055 Uiso 1 1 calc R . .
C8 C 1.1469(3) -0.4119(2) -0.2768(2) 0.0368(9) Uani 1 1 d . . .
C9 C 1.0738(3) -0.4792(2) -0.33294(19) 0.0337(8) Uani 1 1 d . . .
C10 C 1.0817(3) -0.5622(2) -0.3328(2) 0.0367(9) Uani 1 1 d . . .
H10 H 1.1322 -0.5750 -0.3025 0.044 Uiso 1 1 calc R . .
C11 C 1.0157(2) -0.6256(2) -0.3771(2) 0.0364(9) Uani 1 1 d . . .
H11 H 1.0219 -0.6807 -0.3763 0.044 Uiso 1 1 calc R . .
C12 C 0.9400(3) -0.6074(3) -0.4227(2) 0.0367(9) Uani 1 1 d . . .
C13 C 0.9341(3) -0.5254(3) -0.4249(2) 0.0459(11) Uani 1 1 d . . .
H13 H 0.8846 -0.5125 -0.4566 0.055 Uiso 1 1 calc R . .
C14 C 0.9994(3) -0.4627(3) -0.3815(2) 0.0480(11) Uani 1 1 d . . .
H14 H 0.9940 -0.4078 -0.3845 0.058 Uiso 1 1 calc R . .
C15 C 0.8622(3) -0.6754(3) -0.4627(2) 0.0382(9) Uani 1 1 d . . .
C16 C 1.2273(3) -0.4061(3) -0.3033(2) 0.0473(11) Uani 1 1 d . . .
C17 C 1.1195(3) -0.3258(3) -0.2693(2) 0.0471(11) Uani 1 1 d . . .
C18 C 1.4251(3) -0.5172(3) 0.2596(2) 0.0407(10) Uani 1 1 d . . .
C19 C 1.5049(3) -0.4719(2) 0.3206(2) 0.0378(9) Uani 1 1 d . . .
C20 C 1.5621(3) -0.4097(3) 0.3073(2) 0.0405(10) Uani 1 1 d . . .
H20 H 1.5528 -0.3993 0.2603 0.049 Uiso 1 1 calc R . .
C21 C 1.6325(3) -0.3634(2) 0.3635(2) 0.0376(9) Uani 1 1 d . . .
H21 H 1.6702 -0.3220 0.3538 0.045 Uiso 1 1 calc R . .
C22 C 1.6481(3) -0.3773(2) 0.4341(2) 0.0381(9) Uani 1 1 d . . .
C23 C 1.5931(3) -0.4412(3) 0.4464(2) 0.0448(11) Uani 1 1 d . . .
H23 H 1.6039 -0.4533 0.4929 0.054 Uiso 1 1 calc R . .
C24 C 1.5213(3) -0.4881(3) 0.3897(2) 0.0438(10) Uani 1 1 d . . .
H24 H 1.4845 -0.5305 0.3989 0.053 Uiso 1 1 calc R . .
C25 C 1.7260(3) -0.3192(2) 0.4948(2) 0.0403(10) Uani 1 1 d . . .
C26 C 1.7186(3) -0.2279(2) 0.4917(2) 0.0355(9) Uani 1 1 d . . .
C27 C 1.7919(3) -0.1634(3) 0.5138(2) 0.0448(10) Uani 1 1 d . . .
H27 H 1.8478 -0.1758 0.5300 0.054 Uiso 1 1 calc R . .
C28 C 1.7822(3) -0.0823(3) 0.5120(2) 0.0422(10) Uani 1 1 d . . .
H28 H 1.8317 -0.0406 0.5276 0.051 Uiso 1 1 calc R . .
C29 C 1.7003(2) -0.0615(2) 0.4875(2) 0.0347(8) Uani 1 1 d . . .
C30 C 1.6279(3) -0.1247(2) 0.4654(2) 0.0363(9) Uani 1 1 d . . .
H30 H 1.5723 -0.1117 0.4483 0.044 Uiso 1 1 calc R . .
C31 C 1.6356(3) -0.2064(2) 0.4679(2) 0.0368(9) Uani 1 1 d . . .
H31 H 1.5856 -0.2474 0.4536 0.044 Uiso 1 1 calc R . .
C32 C 1.6910(3) 0.0276(3) 0.4856(2) 0.0402(9) Uani 1 1 d . . .
C33 C 1.7285(3) -0.3313(3) 0.5704(2) 0.0523(12) Uani 1 1 d . . .
C34 C 1.8112(3) -0.3392(3) 0.4809(3) 0.0540(13) Uani 1 1 d . . .
C35 C 1.1995(3) -0.3943(2) 0.1789(2) 0.0400(9) Uani 1 1 d . . .
H35 H 1.2115 -0.3782 0.1385 0.048 Uiso 1 1 calc R . .
C36 C 1.1879(4) -0.4630(3) 0.2606(3) 0.0701(16) Uani 1 1 d . . .
H36 H 1.1916 -0.5047 0.2883 0.084 Uiso 1 1 calc R . .
C37 C 1.1523(4) -0.3971(3) 0.2724(3) 0.0686(16) Uani 1 1 d . . .
H37 H 1.1269 -0.3847 0.3086 0.082 Uiso 1 1 calc R . .
C38 C 1.1364(2) -0.2713(2) 0.2119(2) 0.0336(8) Uani 1 1 d . . .
C39 C 1.1299(3) -0.2445(2) 0.1463(2) 0.0407(10) Uani 1 1 d . . .
H39 H 1.1358 -0.2799 0.1075 0.049 Uiso 1 1 calc R . .
C40 C 1.1146(3) -0.1654(2) 0.1392(2) 0.0399(9) Uani 1 1 d . . .
H40 H 1.1121 -0.1468 0.0959 0.048 Uiso 1 1 calc R . .
C41 C 1.1031(2) -0.1130(2) 0.1967(2) 0.0308(8) Uani 1 1 d . . .
C42 C 1.1055(2) -0.1431(2) 0.2609(2) 0.0329(8) Uani 1 1 d . . .
H42 H 1.0947 -0.1098 0.2985 0.039 Uiso 1 1 calc R . .
C43 C 1.1234(2) -0.2208(2) 0.2690(2) 0.0342(8) Uani 1 1 d . . .
H43 H 1.1267 -0.2394 0.3124 0.041 Uiso 1 1 calc R . .
C44 C 1.1983(2) 0.0561(2) 0.23517(19) 0.0288(8) Uani 1 1 d . . .
C45 C 1.2362(2) 0.1092(2) 0.1978(2) 0.0351(9) Uani 1 1 d . . .
H45 H 1.2057 0.1118 0.1501 0.042 Uiso 1 1 calc R . .
C46 C 1.3180(2) 0.1576(2) 0.2311(2) 0.0359(9) Uani 1 1 d . . .
H46 H 1.3430 0.1924 0.2059 0.043 Uiso 1 1 calc R . .
C47 C 1.3630(2) 0.1541(2) 0.30240(19) 0.0285(8) Uani 1 1 d . . .
C48 C 1.3265(2) 0.1028(2) 0.34068(19) 0.0304(8) Uani 1 1 d . . .
H48 H 1.3568 0.1017 0.3888 0.036 Uiso 1 1 calc R . .
C49 C 1.2443(2) 0.0528(2) 0.30663(19) 0.0291(8) Uani 1 1 d . . .
H49 H 1.2201 0.0173 0.3317 0.035 Uiso 1 1 calc R . .
C50 C 1.4815(3) 0.2810(2) 0.3301(2) 0.0400(9) Uani 1 1 d . . .
H50 H 1.4512 0.3156 0.3025 0.048 Uiso 1 1 calc R . .
C51 C 1.5155(2) 0.1757(2) 0.3826(2) 0.0328(8) Uani 1 1 d . . .
H51 H 1.5108 0.1242 0.3969 0.039 Uiso 1 1 calc R . .
N4 N 1.58765(19) 0.23163(19) 0.40395(17) 0.0339(7) Uani 1 1 d . . .
C53 C 1.0156(2) 0.0207(2) 0.2303(2) 0.0299(8) Uani 1 1 d . . .
C54 C 0.9289(3) -0.0170(3) 0.1960(2) 0.0455(10) Uani 1 1 d . . .
H54 H 0.9151 -0.0594 0.1558 0.055 Uiso 1 1 calc R . .
C55 C 0.8626(3) 0.0070(3) 0.2204(2) 0.0474(11) Uani 1 1 d . . .
H55 H 0.8047 -0.0196 0.1980 0.057 Uiso 1 1 calc R . .
C56 C 0.8846(3) 0.0722(2) 0.2797(2) 0.0366(9) Uani 1 1 d . . .
C57 C 0.9705(3) 0.1088(2) 0.3165(2) 0.0371(9) Uani 1 1 d . . .
H57 H 0.9842 0.1503 0.3574 0.045 Uiso 1 1 calc R . .
C58 C 1.0362(2) 0.0830(2) 0.2918(2) 0.0348(9) Uani 1 1 d . . .
H58 H 1.0945 0.1072 0.3163 0.042 Uiso 1 1 calc R . .
C59 C 0.7346(3) 0.1053(3) 0.2592(2) 0.0471(11) Uani 1 1 d . . .
H59 H 0.7122 0.0884 0.2090 0.057 Uiso 1 1 calc R . .
C60 C 0.6936(3) 0.1388(3) 0.3031(2) 0.0478(11) Uani 1 1 d . . .
H60 H 0.6372 0.1504 0.2877 0.057 Uiso 1 1 calc R . .
C61 C 0.8198(3) 0.1299(2) 0.3717(2) 0.0379(9) Uani 1 1 d . . .
H61 H 0.8681 0.1327 0.4123 0.045 Uiso 1 1 calc R . .
C62 C 0.6676(3) 0.1886(3) 0.6238(2) 0.0408(9) Uani 1 1 d . . .
H62 H 0.6904 0.1398 0.6251 0.049 Uiso 1 1 calc R . .
C63 C 0.6259(4) 0.2977(4) 0.5907(3) 0.0731(17) Uani 1 1 d . . .
H63 H 0.6147 0.3400 0.5642 0.088 Uiso 1 1 calc R . .
C64 C 0.6069(4) 0.2917(3) 0.6535(3) 0.0713(17) Uani 1 1 d . . .
H64 H 0.5804 0.3279 0.6771 0.086 Uiso 1 1 calc R . .
C65 C 0.6354(2) 0.1918(2) 0.7400(2) 0.0365(9) Uani 1 1 d . . .
C66 C 0.6521(3) 0.1131(3) 0.7475(2) 0.0471(11) Uani 1 1 d . . .
H66 H 0.6596 0.0785 0.7090 0.057 Uiso 1 1 calc R . .
C67 C 0.6574(3) 0.0858(3) 0.8112(2) 0.0457(10) Uani 1 1 d . . .
H67 H 0.6702 0.0331 0.8160 0.055 Uiso 1 1 calc R . .
C68 C 0.6443(3) 0.1348(3) 0.8688(2) 0.0416(10) Uani 1 1 d . . .
C69 C 0.6242(3) 0.2120(3) 0.8595(2) 0.0498(11) Uani 1 1 d . . .
H69 H 0.6134 0.2452 0.8971 0.060 Uiso 1 1 calc R . .
C70 C 0.6197(3) 0.2409(3) 0.7960(2) 0.0480(11) Uani 1 1 d . . .
H70 H 0.6061 0.2932 0.7908 0.058 Uiso 1 1 calc R . .
C71 C 0.7692(3) 0.1496(3) 1.0091(2) 0.0392(9) Uani 1 1 d . . .
C72 C 0.7957(3) 0.2355(3) 1.0192(2) 0.0423(10) Uani 1 1 d . . .
H72 H 0.7552 0.2678 0.9996 0.051 Uiso 1 1 calc R . .
C73 C 0.8814(3) 0.2737(2) 1.0579(2) 0.0404(10) Uani 1 1 d . . .
H73 H 0.8987 0.3310 1.0642 0.048 Uiso 1 1 calc R . .
C74 C 0.9408(2) 0.2245(2) 1.0872(2) 0.0361(9) Uani 1 1 d . . .
C75 C 0.9156(3) 0.1377(3) 1.0764(3) 0.0457(11) Uani 1 1 d . . .
H75 H 0.9563 0.1053 1.0951 0.055 Uiso 1 1 calc R . .
C76 C 0.8311(3) 0.1015(3) 1.0384(3) 0.0492(11) Uani 1 1 d . . .
H76 H 0.8141 0.0442 1.0319 0.059 Uiso 1 1 calc R . .
C77 C 1.0828(3) 0.2442(3) 1.1882(2) 0.0502(11) Uani 1 1 d . . .
H77 H 1.0682 0.2032 1.2131 0.060 Uiso 1 1 calc R . .
C78 C 1.0764(3) 0.3260(2) 1.1087(2) 0.0378(9) Uani 1 1 d . . .
H78 H 1.0553 0.3509 1.0688 0.045 Uiso 1 1 calc R . .
C79 C 1.1596(3) 0.2952(3) 1.2057(2) 0.0412(10) Uani 1 1 d . . .
H79 H 1.2079 0.2958 1.2457 0.049 Uiso 1 1 calc R . .
C80 C 0.5841(3) 0.1401(3) 0.9921(3) 0.0559(13) Uani 1 1 d . . .
C81 C 0.6041(3) 0.1867(3) 1.0573(3) 0.0661(15) Uani 1 1 d . . .
H81 H 0.6621 0.1995 1.0874 0.079 Uiso 1 1 calc R . .
C82 C 0.5384(4) 0.2173(4) 1.0818(3) 0.0702(15) Uani 1 1 d . . .
H82 H 0.5528 0.2513 1.1271 0.084 Uiso 1 1 calc R . .
C83 C 0.4540(3) 0.1959(3) 1.0379(3) 0.0577(13) Uani 1 1 d . . .
C84 C 0.4309(4) 0.1418(5) 0.9718(4) 0.105(3) Uani 1 1 d . . .
H84 H 0.3725 0.1228 0.9439 0.126 Uiso 1 1 calc R . .
C85 C 0.4978(4) 0.1177(6) 0.9497(4) 0.119(3) Uani 1 1 d . . .
H85 H 0.4844 0.0847 0.9041 0.143 Uiso 1 1 calc R . .
C86 C 0.2998(3) 0.1834(3) 1.0425(3) 0.0528(12) Uani 1 1 d . . .
H86 H 0.2774 0.1286 1.0190 0.063 Uiso 1 1 calc R . .
N12 N 0.3112(3) 0.3149(2) 1.0981(2) 0.0606(11) Uani 1 1 d . . .
C88 C 0.3888(3) 0.3039(3) 1.0935(3) 0.0604(13) Uani 1 1 d . . .
H88 H 0.4391 0.3448 1.1106 0.072 Uiso 1 1 calc R . .
N1 N 1.2184(2) -0.4619(2) 0.20303(19) 0.0432(8) Uani 1 1 d . . .
N2 N 1.1601(2) -0.35036(19) 0.22053(17) 0.0373(7) Uani 1 1 d . . .
N3 N 1.44871(19) 0.20213(18) 0.33697(16) 0.0298(7) Uani 1 1 d . . .
C52 C 1.5665(2) 0.2978(2) 0.3714(2) 0.0384(9) Uani 1 1 d . . .
H52 H 1.6051 0.3472 0.3770 0.046 Uiso 1 1 calc R . .
N5 N 0.8164(2) 0.1006(2) 0.30300(18) 0.0390(8) Uani 1 1 d . . .
N6 N 0.7468(2) 0.1538(2) 0.37428(18) 0.0395(8) Uani 1 1 d . . .
N7 N 0.6638(2) 0.2323(2) 0.57245(18) 0.0410(8) Uani 1 1 d . . .
N8 N 0.6347(2) 0.2220(2) 0.67492(18) 0.0381(8) Uani 1 1 d . . .
N9 N 1.0290(2) 0.26362(19) 1.12649(17) 0.0358(7) Uani 1 1 d . . .
N10 N 1.1569(2) 0.3475(2) 1.15516(18) 0.0386(8) Uani 1 1 d . . .
N11 N 0.3855(2) 0.2253(2) 1.0604(2) 0.0550(10) Uani 1 1 d . . .
C87 C 0.2554(3) 0.2390(3) 1.0665(3) 0.0481(11) Uani 1 1 d . . .
H87 H 0.1963 0.2278 1.0625 0.058 Uiso 1 1 calc R . .
O1 O 1.1461(3) -0.5479(3) 0.0218(2) 0.0929(14) Uani 1 1 d . . .
O2 O 1.2813(3) -0.4964(3) 0.0503(2) 0.1118(17) Uani 1 1 d . . .
O3 O 0.79128(18) -0.65709(18) -0.49450(15) 0.0455(7) Uani 1 1 d . . .
O4 O 0.87104(19) -0.74928(19) -0.45999(18) 0.0575(9) Uani 1 1 d . . .
O5 O 1.37037(19) -0.56945(18) 0.27166(17) 0.0509(8) Uani 1 1 d . . .
O6 O 1.4138(2) -0.4965(2) 0.19776(16) 0.0564(8) Uani 1 1 d . . .
O7 O 1.62026(19) 0.04386(18) 0.44872(18) 0.0512(8) Uani 1 1 d . . .
O8 O 1.7559(2) 0.08352(18) 0.52175(18) 0.0543(8) Uani 1 1 d . . .
O9 O 1.06535(16) -0.00036(17) 0.10816(13) 0.0371(6) Uani 1 1 d . . .
O10 O 0.6512(2) 0.00481(18) 0.94362(18) 0.0533(8) Uani 1 1 d . . .
F1 F 1.29037(18) -0.33940(17) -0.26685(15) 0.0633(8) Uani 1 1 d . . .
F2 F 1.26548(16) -0.47216(16) -0.29495(14) 0.0535(6) Uani 1 1 d . . .
F3 F 1.20686(18) -0.40073(17) -0.37290(14) 0.0616(7) Uani 1 1 d . . .
F4 F 1.17880(18) -0.27114(14) -0.21432(14) 0.0569(7) Uani 1 1 d . . .
F5 F 1.11251(19) -0.29275(15) -0.32968(14) 0.0578(7) Uani 1 1 d . . .
F6 F 1.04349(17) -0.32993(15) -0.25653(14) 0.0530(6) Uani 1 1 d . . .
F7 F 1.6517(2) -0.32446(16) 0.58242(13) 0.0578(7) Uani 1 1 d . . .
F8 F 1.7892(2) -0.27467(17) 0.62323(13) 0.0658(8) Uani 1 1 d . . .
F9 F 1.7457(2) -0.40582(16) 0.58463(14) 0.0677(8) Uani 1 1 d . . .
F10 F 1.88274(18) -0.31020(18) 0.53860(15) 0.0674(8) Uani 1 1 d . . .
F11 F 1.80690(19) -0.42160(17) 0.46593(15) 0.0673(8) Uani 1 1 d . . .
F12 F 1.82512(17) -0.30890(17) 0.42497(15) 0.0582(7) Uani 1 1 d . . .
P1 P 1.09340(6) -0.00849(6) 0.18626(5) 0.0301(2) Uani 1 1 d . . .
P2 P 0.66107(7) 0.09742(8) 0.95360(7) 0.0443(3) Uani 1 1 d . . .
Cd1 Cd 1.271242(19) -0.564581(18) 0.143552(16) 0.03799(9) Uani 1 1 d . . .
Cd2 Cd 0.717005(17) 0.203141(18) 0.477248(15) 0.03353(8) 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
C1 O1 1.180(7) . ?
C1 O2 1.252(7) . ?
C1 C2 1.507(6) . ?
C2 C3 1.362(7) . ?
C2 C7 1.389(6) . ?
C3 C4 1.408(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(6) . ?
C5 C8 1.546(5) . ?
C6 C7 1.396(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C16 1.536(6) . ?
C8 C17 1.546(6) . ?
C8 C9 1.550(5) . ?
C9 C14 1.387(6) . ?
C9 C10 1.392(5) . ?
C10 C11 1.380(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(6) . ?
C12 C15 1.507(5) . ?
C13 C14 1.363(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O3 1.236(5) . ?
C15 O4 1.253(5) . ?
C15 Cd2 2.724(4) 1_544 ?
C16 F3 1.321(5) . ?
C16 F2 1.331(5) . ?
C16 F1 1.351(5) . ?
C17 F6 1.322(5) . ?
C17 F4 1.341(5) . ?
C17 F5 1.347(5) . ?
C18 O5 1.247(5) . ?
C18 O6 1.270(5) . ?
C18 C19 1.502(6) . ?
C19 C24 1.369(6) . ?
C19 C20 1.392(6) . ?
C20 C21 1.379(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(6) . ?
C22 C25 1.554(6) . ?
C23 C24 1.399(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C33 1.508(6) . ?
C25 C26 1.535(5) . ?
C25 C34 1.553(6) . ?
C26 C31 1.402(5) . ?
C26 C27 1.402(6) . ?
C27 C28 1.372(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(5) . ?
C29 C32 1.502(5) . ?
C30 C31 1.377(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O7 1.249(5) . ?
C32 O8 1.261(5) . ?
C33 F9 1.343(5) . ?
C33 F8 1.345(5) . ?
C33 F7 1.350(6) . ?
C34 F12 1.326(6) . ?
C34 F10 1.338(5) . ?
C34 F11 1.339(5) . ?
C35 N1 1.308(5) . ?
C35 N2 1.366(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.323(6) . ?
C36 N1 1.356(6) . ?
C36 H36 0.9300 . ?
C37 N2 1.378(6) . ?
C37 H37 0.9300 . ?
C38 C43 1.387(5) . ?
C38 C39 1.391(6) . ?
C38 N2 1.427(5) . ?
C39 C40 1.379(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.398(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.403(5) . ?
C41 P1 1.786(4) . ?
C42 C43 1.371(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.391(5) . ?
C44 C45 1.403(5) . ?
C44 P1 1.798(4) . ?
C45 C46 1.376(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.386(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.386(5) . ?
C47 N3 1.424(4) . ?
C48 C49 1.392(5) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C52 1.348(5) . ?
C50 N3 1.377(5) . ?
C50 H50 0.9300 . ?
C51 N4 1.310(5) . ?
C51 N3 1.352(4) . ?
C51 H51 0.9300 . ?
N4 C52 1.370(5) . ?
N4 Cd2 2.318(3) 1_655 ?
C53 C54 1.384(5) . ?
C53 C58 1.398(5) . ?
C53 P1 1.804(4) . ?
C54 C55 1.380(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.395(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.376(5) . ?
C56 N5 1.425(5) . ?
C57 C58 1.386(5) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.338(6) . ?
C59 N5 1.372(5) . ?
C59 H59 0.9300 . ?
C60 N6 1.376(5) . ?
C60 H60 0.9300 . ?
C61 N6 1.309(5) . ?
C61 N5 1.348(5) . ?
C61 H61 0.9300 . ?
C62 N7 1.305(5) . ?
C62 N8 1.354(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.363(7) . ?
C63 N7 1.369(6) . ?
C63 H63 0.9300 . ?
C64 N8 1.364(5) . ?
C64 H64 0.9300 . ?
C65 C70 1.378(6) . ?
C65 C66 1.381(6) . ?
C65 N8 1.426(5) . ?
C66 C67 1.363(6) . ?
C66 H66 0.9300 . ?
C67 C68 1.381(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.378(6) . ?
C68 P2 1.807(4) . ?
C69 C70 1.377(6) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C72 1.394(6) . ?
C71 C76 1.402(5) . ?
C71 P2 1.797(4) . ?
C72 C73 1.387(6) . ?
C72 H72 0.9300 . ?
C73 C74 1.389(5) . ?
C73 H73 0.9300 . ?
C74 C75 1.405(6) . ?
C74 N9 1.424(5) . ?
C75 C76 1.361(6) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C79 1.329(6) . ?
C77 N9 1.374(5) . ?
C77 H77 0.9300 . ?
C78 N10 1.323(5) . ?
C78 N9 1.345(5) . ?
C78 H78 0.9300 . ?
C79 N10 1.392(5) . ?
C79 H79 0.9300 . ?
C80 C81 1.323(7) . ?
C80 C85 1.372(8) . ?
C80 P2 1.808(4) . ?
C81 C82 1.414(7) . ?
C81 H81 0.9300 . ?
C82 C83 1.356(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.388(8) . ?
C83 N11 1.428(5) . ?
C84 C85 1.367(7) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C86 C87 1.355(6) . ?
C86 N11 1.387(6) . ?
C86 H86 0.9300 . ?
N12 C88 1.323(6) . ?
N12 C87 1.389(6) . ?
N12 Cd1 2.318(4) 1_466 ?
C88 N11 1.355(6) . ?
C88 H88 0.9300 . ?
N1 Cd1 2.325(3) . ?
C52 H52 0.9300 . ?
N6 Cd2 2.277(3) . ?
N7 Cd2 2.291(3) . ?
N10 Cd1 2.282(3) 1_566 ?
C87 H87 0.9300 . ?
O2 Cd1 2.302(4) . ?
O3 Cd2 2.365(3) 1_544 ?
O4 Cd2 2.406(3) 1_544 ?
O5 Cd1 2.571(3) . ?
O6 Cd1 2.297(3) . ?
O8 Cd2 2.352(3) 1_655 ?
O9 P1 1.492(3) . ?
O10 P2 1.495(3) . ?
Cd1 N10 2.282(3) 1_544 ?
Cd1 N12 2.318(4) 1_644 ?
Cd2 N4 2.318(3) 1_455 ?
Cd2 O8 2.352(3) 1_455 ?
Cd2 O3 2.365(3) 1_566 ?
Cd2 O4 2.406(3) 1_566 ?
Cd2 C15 2.724(4) 1_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 121.4(5) . . ?
O1 C1 C2 121.8(6) . . ?
O2 C1 C2 116.7(6) . . ?
C3 C2 C7 119.7(4) . . ?
C3 C2 C1 121.0(5) . . ?
C7 C2 C1 119.2(5) . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 118.1(4) . . ?
C4 C5 C8 123.5(4) . . ?
C6 C5 C8 118.3(4) . . ?
C5 C6 C7 121.9(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 119.0(4) . . ?
C2 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C16 C8 C5 112.7(3) . . ?
C16 C8 C17 109.4(3) . . ?
C5 C8 C17 105.8(3) . . ?
C16 C8 C9 107.0(3) . . ?
C5 C8 C9 109.7(3) . . ?
C17 C8 C9 112.3(3) . . ?
C14 C9 C10 117.7(4) . . ?
C14 C9 C8 124.5(4) . . ?
C10 C9 C8 117.8(3) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 C15 120.4(4) . . ?
C11 C12 C15 120.6(4) . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
O3 C15 O4 122.1(4) . . ?
O3 C15 C12 119.7(4) . . ?
O4 C15 C12 118.2(4) . . ?
O3 C15 Cd2 60.1(2) . 1_544 ?
O4 C15 Cd2 62.0(2) . 1_544 ?
C12 C15 Cd2 174.3(3) . 1_544 ?
F3 C16 F2 107.2(4) . . ?
F3 C16 F1 106.6(3) . . ?
F2 C16 F1 105.8(4) . . ?
F3 C16 C8 112.0(4) . . ?
F2 C16 C8 111.7(3) . . ?
F1 C16 C8 113.1(4) . . ?
F6 C17 F4 107.1(4) . . ?
F6 C17 F5 107.9(4) . . ?
F4 C17 F5 106.5(3) . . ?
F6 C17 C8 111.7(3) . . ?
F4 C17 C8 111.4(4) . . ?
F5 C17 C8 111.9(4) . . ?
O5 C18 O6 122.3(4) . . ?
O5 C18 C19 120.1(4) . . ?
O6 C18 C19 117.5(4) . . ?
C24 C19 C20 119.0(4) . . ?
C24 C19 C18 121.7(4) . . ?
C20 C19 C18 119.3(4) . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 118.1(4) . . ?
C23 C22 C25 124.0(4) . . ?
C21 C22 C25 118.0(4) . . ?
C22 C23 C24 120.9(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.4(4) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C33 C25 C26 106.5(3) . . ?
C33 C25 C34 109.3(4) . . ?
C26 C25 C34 111.3(4) . . ?
C33 C25 C22 113.3(4) . . ?
C26 C25 C22 109.8(3) . . ?
C34 C25 C22 106.7(3) . . ?
C31 C26 C27 117.5(4) . . ?
C31 C26 C25 119.6(4) . . ?
C27 C26 C25 122.9(3) . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 121.3(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 118.1(4) . . ?
C30 C29 C32 121.3(3) . . ?
C28 C29 C32 120.6(4) . . ?
C31 C30 C29 121.8(4) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C26 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
O7 C32 O8 122.4(4) . . ?
O7 C32 C29 119.7(4) . . ?
O8 C32 C29 118.0(4) . . ?
F9 C33 F8 105.6(3) . . ?
F9 C33 F7 106.5(4) . . ?
F8 C33 F7 105.1(4) . . ?
F9 C33 C25 113.6(4) . . ?
F8 C33 C25 113.5(4) . . ?
F7 C33 C25 111.8(4) . . ?
F12 C34 F10 107.6(4) . . ?
F12 C34 F11 106.8(4) . . ?
F10 C34 F11 106.1(3) . . ?
F12 C34 C25 112.5(3) . . ?
F10 C34 C25 112.8(4) . . ?
F11 C34 C25 110.6(4) . . ?
N1 C35 N2 111.5(4) . . ?
N1 C35 H35 124.3 . . ?
N2 C35 H35 124.3 . . ?
C37 C36 N1 111.5(4) . . ?
C37 C36 H36 124.3 . . ?
N1 C36 H36 124.3 . . ?
C36 C37 N2 106.5(4) . . ?
C36 C37 H37 126.8 . . ?
N2 C37 H37 126.8 . . ?
C43 C38 C39 120.7(3) . . ?
C43 C38 N2 120.3(3) . . ?
C39 C38 N2 118.9(3) . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C42 118.8(3) . . ?
C40 C41 P1 117.6(3) . . ?
C42 C41 P1 123.5(3) . . ?
C43 C42 C41 121.1(3) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C38 119.3(4) . . ?
C42 C43 H43 120.4 . . ?
C38 C43 H43 120.4 . . ?
C49 C44 C45 119.3(3) . . ?
C49 C44 P1 122.9(3) . . ?
C45 C44 P1 117.7(3) . . ?
C46 C45 C44 120.7(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 119.5(4) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C48 120.9(3) . . ?
C46 C47 N3 120.2(3) . . ?
C48 C47 N3 118.9(3) . . ?
C47 C48 C49 119.6(3) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C44 C49 C48 120.1(3) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C52 C50 N3 106.2(3) . . ?
C52 C50 H50 126.9 . . ?
N3 C50 H50 126.9 . . ?
N4 C51 N3 111.5(3) . . ?
N4 C51 H51 124.2 . . ?
N3 C51 H51 124.2 . . ?
C51 N4 C52 105.7(3) . . ?
C51 N4 Cd2 120.4(2) . 1_655 ?
C52 N4 Cd2 133.7(2) . 1_655 ?
C54 C53 C58 119.1(3) . . ?
C54 C53 P1 116.3(3) . . ?
C58 C53 P1 124.4(3) . . ?
C55 C54 C53 121.3(4) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 118.4(4) . . ?
C54 C55 H55 120.8 . . ?
C56 C55 H55 120.8 . . ?
C57 C56 C55 121.7(4) . . ?
C57 C56 N5 119.4(4) . . ?
C55 C56 N5 119.0(4) . . ?
C56 C57 C58 119.0(4) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 H57 120.5 . . ?
C57 C58 C53 120.5(4) . . ?
C57 C58 H58 119.8 . . ?
C53 C58 H58 119.8 . . ?
C60 C59 N5 106.4(4) . . ?
C60 C59 H59 126.8 . . ?
N5 C59 H59 126.8 . . ?
C59 C60 N6 110.2(4) . . ?
C59 C60 H60 124.9 . . ?
N6 C60 H60 124.9 . . ?
N6 C61 N5 111.8(4) . . ?
N6 C61 H61 124.1 . . ?
N5 C61 H61 124.1 . . ?
N7 C62 N8 112.5(4) . . ?
N7 C62 H62 123.7 . . ?
N8 C62 H62 123.7 . . ?
C64 C63 N7 110.0(4) . . ?
C64 C63 H63 125.0 . . ?
N7 C63 H63 125.0 . . ?
C63 C64 N8 106.2(4) . . ?
C63 C64 H64 126.9 . . ?
N8 C64 H64 126.9 . . ?
C70 C65 C66 119.5(4) . . ?
C70 C65 N8 120.3(4) . . ?
C66 C65 N8 120.2(4) . . ?
C67 C66 C65 120.2(4) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C66 C67 C68 121.3(4) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C69 C68 C67 117.9(4) . . ?
C69 C68 P2 123.5(3) . . ?
C67 C68 P2 118.5(3) . . ?
C70 C69 C68 121.5(4) . . ?
C70 C69 H69 119.2 . . ?
C68 C69 H69 119.2 . . ?
C69 C70 C65 119.5(4) . . ?
C69 C70 H70 120.3 . . ?
C65 C70 H70 120.3 . . ?
C72 C71 C76 118.9(4) . . ?
C72 C71 P2 122.2(3) . . ?
C76 C71 P2 118.7(3) . . ?
C73 C72 C71 121.2(4) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C72 C73 C74 118.6(4) . . ?
C72 C73 H73 120.7 . . ?
C74 C73 H73 120.7 . . ?
C73 C74 C75 120.9(4) . . ?
C73 C74 N9 118.6(4) . . ?
C75 C74 N9 120.4(3) . . ?
C76 C75 C74 119.5(4) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C75 C76 C71 120.9(4) . . ?
C75 C76 H76 119.5 . . ?
C71 C76 H76 119.5 . . ?
C79 C77 N9 107.1(4) . . ?
C79 C77 H77 126.4 . . ?
N9 C77 H77 126.4 . . ?
N10 C78 N9 111.6(4) . . ?
N10 C78 H78 124.2 . . ?
N9 C78 H78 124.2 . . ?
C77 C79 N10 109.9(4) . . ?
C77 C79 H79 125.1 . . ?
N10 C79 H79 125.1 . . ?
C81 C80 C85 119.3(5) . . ?
C81 C80 P2 125.5(4) . . ?
C85 C80 P2 115.2(4) . . ?
C80 C81 C82 120.7(5) . . ?
C80 C81 H81 119.6 . . ?
C82 C81 H81 119.6 . . ?
C83 C82 C81 118.7(5) . . ?
C83 C82 H82 120.7 . . ?
C81 C82 H82 120.7 . . ?
C82 C83 C84 121.4(5) . . ?
C82 C83 N11 120.6(5) . . ?
C84 C83 N11 117.9(5) . . ?
C85 C84 C83 116.9(6) . . ?
C85 C84 H84 121.5 . . ?
C83 C84 H84 121.5 . . ?
C84 C85 C80 122.8(6) . . ?
C84 C85 H85 118.6 . . ?
C80 C85 H85 118.6 . . ?
C87 C86 N11 105.8(4) . . ?
C87 C86 H86 127.1 . . ?
N11 C86 H86 127.1 . . ?
C88 N12 C87 105.5(4) . . ?
C88 N12 Cd1 128.5(3) . 1_466 ?
C87 N12 Cd1 125.9(3) . 1_466 ?
N12 C88 N11 111.2(4) . . ?
N12 C88 H88 124.4 . . ?
N11 C88 H88 124.4 . . ?
C35 N1 C36 105.2(3) . . ?
C35 N1 Cd1 124.5(3) . . ?
C36 N1 Cd1 129.6(3) . . ?
C35 N2 C37 105.4(3) . . ?
C35 N2 C38 125.7(3) . . ?
C37 N2 C38 128.9(4) . . ?
C51 N3 C50 106.5(3) . . ?
C51 N3 C47 124.8(3) . . ?
C50 N3 C47 128.7(3) . . ?
C50 C52 N4 110.0(3) . . ?
C50 C52 H52 125.0 . . ?
N4 C52 H52 125.0 . . ?
C61 N5 C59 106.5(3) . . ?
C61 N5 C56 127.1(3) . . ?
C59 N5 C56 126.3(4) . . ?
C61 N6 C60 105.1(3) . . ?
C61 N6 Cd2 125.7(3) . . ?
C60 N6 Cd2 129.2(3) . . ?
C62 N7 C63 105.0(4) . . ?
C62 N7 Cd2 125.0(3) . . ?
C63 N7 Cd2 129.9(3) . . ?
C62 N8 C64 106.2(4) . . ?
C62 N8 C65 125.5(3) . . ?
C64 N8 C65 128.1(3) . . ?
C78 N9 C77 106.7(4) . . ?
C78 N9 C74 126.1(3) . . ?
C77 N9 C74 127.2(4) . . ?
C78 N10 C79 104.8(3) . . ?
C78 N10 Cd1 126.9(3) . 1_566 ?
C79 N10 Cd1 127.6(3) . 1_566 ?
C88 N11 C86 107.3(4) . . ?
C88 N11 C83 125.6(4) . . ?
C86 N11 C83 126.3(4) . . ?
C86 C87 N12 110.1(4) . . ?
C86 C87 H87 124.9 . . ?
N12 C87 H87 124.9 . . ?
C1 O2 Cd1 103.9(4) . . ?
C15 O3 Cd2 92.9(2) . 1_544 ?
C15 O4 Cd2 90.6(2) . 1_544 ?
C18 O5 Cd1 85.7(3) . . ?
C18 O6 Cd1 97.8(3) . . ?
C32 O8 Cd2 102.8(3) . 1_655 ?
O9 P1 C41 111.70(16) . . ?
O9 P1 C44 111.24(17) . . ?
C41 P1 C44 107.27(16) . . ?
O9 P1 C53 111.53(16) . . ?
C41 P1 C53 106.89(17) . . ?
C44 P1 C53 107.97(16) . . ?
O10 P2 C71 112.57(18) . . ?
O10 P2 C68 112.5(2) . . ?
C71 P2 C68 104.73(19) . . ?
O10 P2 C80 114.7(2) . . ?
C71 P2 C80 107.4(2) . . ?
C68 P2 C80 104.1(2) . . ?
N10 Cd1 O6 146.07(11) 1_544 . ?
N10 Cd1 O2 130.67(15) 1_544 . ?
O6 Cd1 O2 83.24(15) . . ?
N10 Cd1 N12 84.85(13) 1_544 1_644 ?
O6 Cd1 N12 93.64(13) . 1_644 ?
O2 Cd1 N12 95.73(18) . 1_644 ?
N10 Cd1 N1 84.44(12) 1_544 . ?
O6 Cd1 N1 91.96(13) . . ?
O2 Cd1 N1 95.72(16) . . ?
N12 Cd1 N1 167.77(14) 1_644 . ?
N10 Cd1 O5 92.57(11) 1_544 . ?
O6 Cd1 O5 53.51(10) . . ?
O2 Cd1 O5 136.69(14) . . ?
N12 Cd1 O5 89.83(13) 1_644 . ?
N1 Cd1 O5 84.77(11) . . ?
N6 Cd2 N7 168.87(12) . . ?
N6 Cd2 N4 88.17(11) . 1_455 ?
N7 Cd2 N4 86.63(11) . 1_455 ?
N6 Cd2 O8 88.22(12) . 1_455 ?
N7 Cd2 O8 88.21(12) . 1_455 ?
N4 Cd2 O8 133.31(11) 1_455 1_455 ?
N6 Cd2 O3 101.91(11) . 1_566 ?
N7 Cd2 O3 88.29(11) . 1_566 ?
N4 Cd2 O3 94.26(10) 1_455 1_566 ?
O8 Cd2 O3 131.94(11) 1_455 1_566 ?
N6 Cd2 O4 90.40(12) . 1_566 ?
N7 Cd2 O4 99.26(12) . 1_566 ?
N4 Cd2 O4 147.44(11) 1_455 1_566 ?
O8 Cd2 O4 79.11(11) 1_455 1_566 ?
O3 Cd2 O4 54.31(10) 1_566 1_566 ?
N6 Cd2 C15 97.80(12) . 1_566 ?
N7 Cd2 C15 93.31(12) . 1_566 ?
N4 Cd2 C15 120.97(12) 1_455 1_566 ?
O8 Cd2 C15 105.64(12) 1_455 1_566 ?
O3 Cd2 C15 26.95(11) 1_566 1_566 ?
O4 Cd2 C15 27.39(11) 1_566 1_566 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.19
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.869
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1888272'
_audit_update_record             
;
2019-01-02 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C55 H47 N6 O15 P Zn2'
_chemical_formula_sum            'C55 H47 N6 O15 P Zn2'
_chemical_formula_weight         1193.70

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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.953(5)
_cell_length_b                   12.572(5)
_cell_length_c                   22.406(5)
_cell_angle_alpha                86.109(5)
_cell_angle_beta                 85.452(5)
_cell_angle_gamma                82.818(5)
_cell_volume                     2768.1(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13640
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      28328

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            20488
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         28.28
_reflns_number_total             13640
_reflns_number_gt                9779
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.065 0.435 0.500 415 85
2 0.442 0.433 0.121 24 10
3 0.558 0.567 0.879 24 10
_platon_squeeze_details          
;
;
_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)+(0.0627P)²+1.8009P] 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         13640
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
C1 C -1.0106(3) 1.4710(2) -0.10585(13) 0.0227(6) Uani 1 1 d . . .
H1 H -1.0662 1.5118 -0.0784 0.027 Uiso 1 1 calc R . .
C2 C -1.0531(3) 1.4062(2) -0.14377(13) 0.0231(6) Uani 1 1 d . . .
H2 H -1.1420 1.3931 -0.1474 0.028 Uiso 1 1 calc R . .
C3 C -0.8297(3) 1.4018(2) -0.15626(13) 0.0238(6) Uani 1 1 d . . .
H3 H -0.7397 1.3845 -0.1703 0.029 Uiso 1 1 calc R . .
C4 C -0.9329(3) 1.2888(2) -0.22307(12) 0.0217(6) Uani 1 1 d . . .
C5 C -1.0334(3) 1.2210(2) -0.22181(13) 0.0232(6) Uani 1 1 d . . .
H5 H -1.0991 1.2197 -0.1899 0.028 Uiso 1 1 calc R . .
C6 C -1.0335(3) 1.1552(2) -0.26934(13) 0.0250(6) Uani 1 1 d . . .
H6 H -1.1012 1.1105 -0.2695 0.030 Uiso 1 1 calc R . .
C7 C -0.9343(3) 1.1552(2) -0.31653(12) 0.0233(6) Uani 1 1 d . . .
C8 C -0.8321(3) 1.2198(3) -0.31555(14) 0.0318(7) Uani 1 1 d . . .
H8 H -0.7632 1.2181 -0.3462 0.038 Uiso 1 1 calc R . .
C9 C -0.8319(3) 1.2875(3) -0.26896(14) 0.0308(7) Uani 1 1 d . . .
H9 H -0.7638 1.3318 -0.2688 0.037 Uiso 1 1 calc R . .
C10 C -1.0319(3) 0.9709(2) -0.35872(12) 0.0236(6) Uani 1 1 d . . .
C11 C -0.9674(4) 0.8911(3) -0.32074(15) 0.0319(7) Uani 1 1 d . . .
H11 H -0.8828 0.8995 -0.3081 0.038 Uiso 1 1 calc R . .
C12 C -1.0265(4) 0.8008(3) -0.30180(15) 0.0331(7) Uani 1 1 d . . .
H12 H -0.9813 0.7472 -0.2776 0.040 Uiso 1 1 calc R . .
C13 C -1.1550(3) 0.7903(2) -0.31932(13) 0.0255(6) Uani 1 1 d . . .
C14 C -1.2226(3) 0.8691(2) -0.35631(14) 0.0273(6) Uani 1 1 d . . .
H14 H -1.3089 0.8619 -0.3674 0.033 Uiso 1 1 calc R . .
C15 C -1.1601(3) 0.9581(2) -0.37631(13) 0.0257(6) Uani 1 1 d . . .
H15 H -1.2039 1.0102 -0.4018 0.031 Uiso 1 1 calc R . .
C16 C -1.2022(4) 0.6382(3) -0.24408(15) 0.0376(8) Uani 1 1 d . . .
H16 H -1.1408 0.6463 -0.2160 0.045 Uiso 1 1 calc R . .
C17 C -1.2920(4) 0.5654(3) -0.24107(15) 0.0373(8) Uani 1 1 d . . .
H17 H -1.3033 0.5144 -0.2096 0.045 Uiso 1 1 calc R . .
C18 C -1.3184(3) 0.6582(2) -0.32465(14) 0.0292(7) Uani 1 1 d . . .
H18 H -1.3492 0.6838 -0.3617 0.035 Uiso 1 1 calc R . .
C19 C -1.0511(4) 1.1722(3) -0.42992(13) 0.0326(8) Uani 1 1 d . . .
C20 C -1.1596(4) 1.2409(3) -0.40740(15) 0.0429(9) Uani 1 1 d . . .
H20 H -1.1815 1.2391 -0.3662 0.051 Uiso 1 1 calc R . .
C21 C -1.2364(4) 1.3122(3) -0.44469(15) 0.0451(9) Uani 1 1 d . . .
H21 H -1.3098 1.3575 -0.4289 0.054 Uiso 1 1 calc R . .
C22 C -1.2022(5) 1.3150(3) -0.50568(14) 0.0421(9) Uani 1 1 d . . .
C23 C -1.0956(6) 1.2462(3) -0.52906(16) 0.0698(17) Uani 1 1 d . . .
H23 H -1.0741 1.2475 -0.5702 0.084 Uiso 1 1 calc R . .
C24 C -1.0206(6) 1.1752(3) -0.49117(15) 0.0676(16) Uani 1 1 d . . .
H24 H -0.9485 1.1289 -0.5071 0.081 Uiso 1 1 calc R . .
C25 C -1.3183(5) 1.3736(3) -0.59799(14) 0.0468(10) Uani 1 1 d . . .
H25 H -1.3032 1.3075 -0.6152 0.056 Uiso 1 1 calc R . .
C26 C -1.3196(4) 1.4982(3) -0.53478(16) 0.0449(10) Uani 1 1 d . . .
H26 H -1.3069 1.5344 -0.5012 0.054 Uiso 1 1 calc R . .
C27 C -1.3823(4) 1.5393(3) -0.58331(15) 0.0417(9) Uani 1 1 d . . .
H27 H -1.4203 1.6103 -0.5893 0.050 Uiso 1 1 calc R . .
C28 C -0.6510(3) 1.3508(2) -0.00530(13) 0.0220(6) Uani 1 1 d . . .
C29 C -0.6342(3) 1.2589(2) 0.04080(13) 0.0203(6) Uani 1 1 d . . .
C30 C -0.5225(3) 1.1812(2) 0.03394(13) 0.0241(6) Uani 1 1 d . . .
H30 H -0.4571 1.1899 0.0025 0.029 Uiso 1 1 calc R . .
C31 C -0.5072(3) 1.0919(2) 0.07289(14) 0.0269(6) Uani 1 1 d . . .
H31 H -0.4318 1.0409 0.0675 0.032 Uiso 1 1 calc R . .
C32 C -0.6037(3) 1.0769(2) 0.12052(13) 0.0224(6) Uani 1 1 d . . .
C33 C -0.7136(3) 1.1569(2) 0.12821(14) 0.0267(6) Uani 1 1 d . . .
H33 H -0.7776 1.1497 0.1603 0.032 Uiso 1 1 calc R . .
C34 C -0.7289(3) 1.2465(2) 0.08893(14) 0.0259(6) Uani 1 1 d . . .
H34 H -0.8028 1.2987 0.0948 0.031 Uiso 1 1 calc R . .
C35 C -0.5883(3) 0.9781(2) 0.16035(13) 0.0221(6) Uani 1 1 d . . .
C36 C -0.5377(3) 0.8802(2) 0.13673(13) 0.0236(6) Uani 1 1 d . . .
H36 H -0.5163 0.8774 0.0957 0.028 Uiso 1 1 calc R . .
C37 C -0.5187(3) 0.7867(2) 0.17330(13) 0.0229(6) Uani 1 1 d . . .
H37 H -0.4847 0.7222 0.1565 0.027 Uiso 1 1 calc R . .
C38 C -0.5500(3) 0.7888(2) 0.23442(13) 0.0210(6) Uani 1 1 d . . .
C39 C -0.6027(3) 0.8858(2) 0.25875(14) 0.0285(7) Uani 1 1 d . . .
H39 H -0.6251 0.8880 0.2998 0.034 Uiso 1 1 calc R . .
C40 C -0.6217(3) 0.9788(2) 0.22209(14) 0.0292(7) Uani 1 1 d . . .
H40 H -0.6573 1.0430 0.2389 0.035 Uiso 1 1 calc R . .
C41 C -0.5252(3) 0.6890(2) 0.27404(13) 0.0253(6) Uani 1 1 d . . .
C42 C -0.3405(3) 0.2758(3) 0.25551(14) 0.0304(7) Uani 1 1 d . . .
C43 C -0.2720(3) 0.1952(2) 0.21319(13) 0.0252(6) Uani 1 1 d . . .
C44 C -0.3049(3) 0.0900(3) 0.21954(13) 0.0258(6) Uani 1 1 d . . .
H44 H -0.3700 0.0714 0.2492 0.031 Uiso 1 1 calc R . .
C45 C -0.2407(3) 0.0133(2) 0.18181(13) 0.0248(6) Uani 1 1 d . . .
H45 H -0.2646 -0.0562 0.1859 0.030 Uiso 1 1 calc R . .
C46 C -0.1403(3) 0.0391(2) 0.13760(13) 0.0214(6) Uani 1 1 d . . .
C47 C -0.1071(3) 0.1444(2) 0.13197(13) 0.0236(6) Uani 1 1 d . . .
H47 H -0.0396 0.1627 0.1034 0.028 Uiso 1 1 calc R . .
C48 C -0.1741(3) 0.2217(2) 0.16875(14) 0.0258(6) Uani 1 1 d . . .
H48 H -0.1534 0.2920 0.1636 0.031 Uiso 1 1 calc R . .
C49 C -0.0692(3) -0.0439(2) 0.09867(12) 0.0211(6) Uani 1 1 d . . .
C50 C -0.1370(3) -0.1242(2) 0.07913(13) 0.0237(6) Uani 1 1 d . . .
H50 H -0.2294 -0.1242 0.0893 0.028 Uiso 1 1 calc R . .
C51 C -0.0678(3) -0.2043(2) 0.04463(13) 0.0239(6) Uani 1 1 d . . .
H51 H -0.1145 -0.2565 0.0311 0.029 Uiso 1 1 calc R . .
C52 C 0.0703(3) -0.2067(2) 0.03034(13) 0.0224(6) Uani 1 1 d . . .
C53 C 0.1388(3) -0.1264(2) 0.04936(14) 0.0265(6) Uani 1 1 d . . .
H53 H 0.2317 -0.1276 0.0400 0.032 Uiso 1 1 calc R . .
C54 C 0.0688(3) -0.0443(2) 0.08222(14) 0.0264(6) Uani 1 1 d . . .
H54 H 0.1145 0.0106 0.0933 0.032 Uiso 1 1 calc R . .
C55 C 0.1479(3) -0.2975(2) -0.00213(13) 0.0247(6) Uani 1 1 d . . .
N1 N -0.8711(2) 1.46745(19) -0.11400(10) 0.0224(5) Uani 1 1 d . . .
N2 N -0.9372(2) 1.36250(19) -0.17662(10) 0.0207(5) Uani 1 1 d . . .
N3 N -1.2206(3) 0.6986(2) -0.29781(11) 0.0280(6) Uani 1 1 d . . .
N4 N -1.3646(3) 0.5782(2) -0.29195(12) 0.0311(6) Uani 1 1 d . . .
N5 N -1.2776(4) 1.3918(2) -0.54435(12) 0.0426(8) Uani 1 1 d . . .
N6 N -1.3822(3) 1.4607(2) -0.62304(11) 0.0365(7) Uani 1 1 d . . .
O1 O -0.8078(3) 1.05272(18) -0.41436(10) 0.0362(5) Uani 1 1 d . . .
O2 O -0.5945(2) 1.34211(17) -0.05615(9) 0.0283(5) Uani 1 1 d . . .
O3 O -0.7278(2) 1.43627(15) 0.01077(8) 0.0223(4) Uani 1 1 d . . .
O4 O -0.5655(3) 0.6881(2) 0.32782(10) 0.0464(7) Uani 1 1 d . . .
O5 O -0.4599(2) 0.60716(15) 0.24854(9) 0.0230(4) Uani 1 1 d . . .
O6 O -0.3411(3) 0.37601(18) 0.23838(10) 0.0345(5) Uani 1 1 d . . .
O7 O -0.3916(3) 0.24514(19) 0.30453(10) 0.0388(6) Uani 1 1 d . . .
O8 O 0.0826(2) -0.35200(16) -0.03313(9) 0.0293(5) Uani 1 1 d . . .
O9 O 0.2727(2) -0.31838(17) 0.00105(10) 0.0316(5) Uani 1 1 d . . .
Zn1 Zn -0.75864(3) 1.53882(3) -0.058805(14) 0.02028(9) Uani 1 1 d . . .
Zn2 Zn -0.45302(4) 0.47127(3) 0.296086(14) 0.02345(9) Uani 1 1 d . . .
P1 P -0.94288(9) 1.08369(6) -0.38274(3) 0.02642(18) Uani 1 1 d . . .
OW1 O -0.6108(2) 1.5775(2) -0.11678(11) 0.0386(6) 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
C1 C2 1.342(4) . ?
C1 N1 1.382(4) . ?
C1 H1 0.9300 . ?
C2 N2 1.392(4) . ?
C2 H2 0.9300 . ?
C3 N1 1.307(4) . ?
C3 N2 1.355(4) . ?
C3 H3 0.9300 . ?
C4 C9 1.379(4) . ?
C4 C5 1.390(4) . ?
C4 N2 1.435(3) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(4) . ?
C7 P1 1.799(3) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.396(4) . ?
C10 C11 1.397(4) . ?
C10 P1 1.795(3) . ?
C11 C12 1.370(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(4) . ?
C13 N3 1.432(4) . ?
C14 C15 1.379(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.351(5) . ?
C16 N3 1.391(4) . ?
C16 H16 0.9300 . ?
C17 N4 1.388(4) . ?
C17 H17 0.9300 . ?
C18 N4 1.312(4) . ?
C18 N3 1.351(4) . ?
C18 H18 0.9300 . ?
C19 C24 1.381(5) . ?
C19 C20 1.380(5) . ?
C19 P1 1.799(3) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(6) . ?
C22 N5 1.433(4) . ?
C23 C24 1.380(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N6 1.311(4) . ?
C25 N5 1.341(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.338(5) . ?
C26 N5 1.376(5) . ?
C26 H26 0.9300 . ?
C27 N6 1.374(4) . ?
C27 H27 0.9300 . ?
C28 O2 1.235(3) . ?
C28 O3 1.293(3) . ?
C28 C29 1.499(4) . ?
C29 C34 1.389(4) . ?
C29 C30 1.391(4) . ?
C30 C31 1.375(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.397(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.399(4) . ?
C32 C35 1.479(4) . ?
C33 C34 1.382(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.392(4) . ?
C35 C40 1.397(4) . ?
C36 C37 1.388(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.381(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.395(4) . ?
C38 C41 1.493(4) . ?
C39 C40 1.385(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 O4 1.239(4) . ?
C41 O5 1.289(4) . ?
C42 O7 1.231(4) . ?
C42 O6 1.291(4) . ?
C42 C43 1.499(4) . ?
C43 C48 1.391(4) . ?
C43 C44 1.397(4) . ?
C44 C45 1.388(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.402(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.399(4) . ?
C46 C49 1.481(4) . ?
C47 C48 1.389(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.394(4) . ?
C49 C54 1.394(4) . ?
C50 C51 1.391(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.383(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.394(4) . ?
C52 C55 1.494(4) . ?
C53 C54 1.390(4) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 O9 1.244(4) . ?
C55 O8 1.273(4) . ?
C55 Zn1 2.530(3) 1_635 ?
N1 Zn1 2.051(2) . ?
N4 Zn2 2.001(3) 2_365 ?
N6 Zn2 1.986(3) 1_464 ?
O1 P1 1.489(3) . ?
O3 Zn1 1.972(2) . ?
O5 Zn2 1.948(2) . ?
O6 Zn2 1.999(2) . ?
O8 Zn1 2.033(2) 1_635 ?
O9 Zn1 2.377(2) 1_635 ?
Zn1 OW1 1.970(2) . ?
Zn1 O8 2.033(2) 1_475 ?
Zn1 O9 2.377(2) 1_475 ?
Zn1 C55 2.530(3) 1_475 ?
Zn2 N6 1.986(3) 1_646 ?
Zn2 N4 2.001(3) 2_365 ?

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
C2 C1 N1 109.2(3) . . ?
C2 C1 H1 125.4 . . ?
N1 C1 H1 125.4 . . ?
C1 C2 N2 106.0(3) . . ?
C1 C2 H2 127.0 . . ?
N2 C2 H2 127.0 . . ?
N1 C3 N2 110.1(3) . . ?
N1 C3 H3 125.0 . . ?
N2 C3 H3 125.0 . . ?
C9 C4 C5 120.9(3) . . ?
C9 C4 N2 120.0(3) . . ?
C5 C4 N2 119.1(3) . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 P1 118.2(2) . . ?
C6 C7 P1 122.2(2) . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 119.8(3) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C15 C10 C11 118.7(3) . . ?
C15 C10 P1 123.9(2) . . ?
C11 C10 P1 117.5(2) . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 N3 119.2(3) . . ?
C12 C13 N3 119.8(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C10 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C17 C16 N3 105.9(3) . . ?
C17 C16 H16 127.1 . . ?
N3 C16 H16 127.1 . . ?
C16 C17 N4 109.8(3) . . ?
C16 C17 H17 125.1 . . ?
N4 C17 H17 125.1 . . ?
N4 C18 N3 111.5(3) . . ?
N4 C18 H18 124.2 . . ?
N3 C18 H18 124.2 . . ?
C24 C19 C20 118.5(3) . . ?
C24 C19 P1 118.6(3) . . ?
C20 C19 P1 122.9(2) . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 118.9(4) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 N5 120.3(3) . . ?
C21 C22 N5 119.2(4) . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 120.9(4) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
N6 C25 N5 111.4(3) . . ?
N6 C25 H25 124.3 . . ?
N5 C25 H25 124.3 . . ?
C27 C26 N5 106.5(3) . . ?
C27 C26 H26 126.8 . . ?
N5 C26 H26 126.8 . . ?
C26 C27 N6 109.7(3) . . ?
C26 C27 H27 125.2 . . ?
N6 C27 H27 125.2 . . ?
O2 C28 O3 123.1(3) . . ?
O2 C28 C29 120.0(3) . . ?
O3 C28 C29 116.9(2) . . ?
C34 C29 C30 118.8(3) . . ?
C34 C29 C28 122.3(3) . . ?
C30 C29 C28 118.9(3) . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C33 117.9(3) . . ?
C31 C32 C35 119.9(3) . . ?
C33 C32 C35 122.2(3) . . ?
C34 C33 C32 121.2(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C29 120.3(3) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C36 C35 C40 117.8(3) . . ?
C36 C35 C32 120.1(3) . . ?
C40 C35 C32 122.2(3) . . ?
C37 C36 C35 121.3(3) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.1(3) . . ?
C37 C38 C41 120.5(3) . . ?
C39 C38 C41 120.4(3) . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C35 121.1(3) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
O4 C41 O5 123.9(3) . . ?
O4 C41 C38 120.5(3) . . ?
O5 C41 C38 115.6(2) . . ?
O7 C42 O6 123.0(3) . . ?
O7 C42 C43 119.9(3) . . ?
O6 C42 C43 117.1(3) . . ?
C48 C43 C44 119.2(3) . . ?
C48 C43 C42 121.7(3) . . ?
C44 C43 C42 119.1(3) . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 118.5(3) . . ?
C47 C46 C49 120.9(3) . . ?
C45 C46 C49 120.6(3) . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C43 120.7(3) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
C50 C49 C54 118.8(3) . . ?
C50 C49 C46 121.2(3) . . ?
C54 C49 C46 120.0(3) . . ?
C51 C50 C49 120.7(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 119.4(3) . . ?
C51 C52 C55 120.8(3) . . ?
C53 C52 C55 119.7(3) . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C49 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
O9 C55 O8 121.4(3) . . ?
O9 C55 C52 120.6(3) . . ?
O8 C55 C52 118.1(3) . . ?
O9 C55 Zn1 68.60(17) . 1_635 ?
O8 C55 Zn1 52.86(15) . 1_635 ?
C52 C55 Zn1 170.5(2) . 1_635 ?
C3 N1 C1 107.3(2) . . ?
C3 N1 Zn1 129.1(2) . . ?
C1 N1 Zn1 122.98(19) . . ?
C3 N2 C2 107.4(2) . . ?
C3 N2 C4 126.6(2) . . ?
C2 N2 C4 126.0(2) . . ?
C18 N3 C16 106.9(3) . . ?
C18 N3 C13 126.0(3) . . ?
C16 N3 C13 126.9(3) . . ?
C18 N4 C17 105.8(3) . . ?
C18 N4 Zn2 125.6(2) . 2_365 ?
C17 N4 Zn2 124.1(2) . 2_365 ?
C25 N5 C26 106.7(3) . . ?
C25 N5 C22 126.0(3) . . ?
C26 N5 C22 127.3(3) . . ?
C25 N6 C27 105.8(3) . . ?
C25 N6 Zn2 124.8(2) . 1_464 ?
C27 N6 Zn2 129.4(2) . 1_464 ?
C28 O3 Zn1 110.62(18) . . ?
C41 O5 Zn2 115.73(18) . . ?
C42 O6 Zn2 111.7(2) . . ?
C55 O8 Zn1 97.2(2) . 1_635 ?
C55 O9 Zn1 82.24(18) . 1_635 ?
OW1 Zn1 O3 122.79(10) . . ?
OW1 Zn1 O8 121.96(10) . 1_475 ?
O3 Zn1 O8 106.49(9) . 1_475 ?
OW1 Zn1 N1 99.98(10) . . ?
O3 Zn1 N1 106.13(9) . . ?
O8 Zn1 N1 93.25(10) 1_475 . ?
OW1 Zn1 O9 90.61(10) . 1_475 ?
O3 Zn1 O9 89.58(8) . 1_475 ?
O8 Zn1 O9 59.08(9) 1_475 1_475 ?
N1 Zn1 O9 151.52(9) . 1_475 ?
OW1 Zn1 C55 108.61(10) . 1_475 ?
O3 Zn1 C55 98.16(9) . 1_475 ?
O8 Zn1 C55 29.96(9) 1_475 1_475 ?
N1 Zn1 C55 123.05(10) . 1_475 ?
O9 Zn1 C55 29.15(9) 1_475 1_475 ?
O5 Zn2 N6 119.47(10) . 1_646 ?
O5 Zn2 O6 99.57(9) . . ?
N6 Zn2 O6 113.30(11) 1_646 . ?
O5 Zn2 N4 105.38(10) . 2_365 ?
N6 Zn2 N4 115.82(12) 1_646 2_365 ?
O6 Zn2 N4 100.55(11) . 2_365 ?
O1 P1 C10 113.24(14) . . ?
O1 P1 C19 111.25(15) . . ?
C10 P1 C19 107.17(16) . . ?
O1 P1 C7 113.52(14) . . ?
C10 P1 C7 105.77(13) . . ?
C19 P1 C7 105.33(14) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.083
