# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1530702'
_audit_update_record             
;
2017-07-13 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        CubpyIL
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H26 Cu N2 O12 P3, C6 H11 N2'
_chemical_formula_sum            'C22 H37 Cu N4 O12 P3'
_chemical_formula_weight         706.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   22.240(4)
_cell_length_b                   23.915(5)
_cell_length_c                   24.189(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12865(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    21562
_cell_measurement_theta_min      2.9976
_cell_measurement_theta_max      27.4430

_exptl_crystal_description       plate-like
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             5872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.890
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8904
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100286
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.998
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14683
_reflns_number_gt                9220
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', PART'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1329P)²+9.1095P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14683
_refine_ls_number_parameters     879
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0959
_refine_ls_wR_factor_ref         0.2843
_refine_ls_wR_factor_gt          0.2488
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.52127(2) 0.75297(2) 0.24909(2) 0.04958(12) Uani 1 1 d . . . . .
Cu2 Cu 0.24956(2) 0.50337(2) 0.50836(2) 0.04756(12) Uani 1 1 d . . . . .
N1 N 0.61201(13) 0.75247(11) 0.24555(12) 0.0475(8) Uani 1 1 d . . . . .
N2 N 0.43090(12) 0.75707(11) 0.25357(12) 0.0496(8) Uani 1 1 d . . . . .
N3 N 0.34062(11) 0.49779(12) 0.50878(12) 0.0463(7) Uani 1 1 d . . . . .
N4 N 0.15911(12) 0.50724(13) 0.50732(12) 0.0504(8) Uani 1 1 d . . . . .
N5 N 0.27420(18) 0.8057(2) 0.59497(18) 0.1005(14) Uani 1 1 d . . . . .
N6 N 0.3367(2) 0.7407(2) 0.5767(2) 0.1207(19) Uani 1 1 d . . . . .
N7 N 0.57771(19) 0.65808(18) 0.9879(2) 0.1004(15) Uani 1 1 d . . . . .
N8 N 0.5177(2) 0.6336(2) 0.9218(3) 0.1216(18) Uani 1 1 d . . . . .
P1 P 0.52748(6) 0.87183(6) 0.17490(7) 0.1008(3) Uani 1 1 d . U . . .
P2 P 0.48583(5) 0.64072(6) 0.17289(6) 0.0836(4) Uani 1 1 d . . . . .
P4 P 0.23278(4) 0.56091(4) 0.63257(4) 0.0565(3) Uani 1 1 d . . . . .
P5 P 0.20577(5) 0.38446(5) 0.45442(5) 0.0684(3) Uani 1 1 d . . . . .
P3 P 0.55534(5) 0.70950(5) 0.37649(5) 0.0694(3) Uani 1 1 d . . . . .
P6 P 0.27052(6) 0.59883(6) 0.41082(6) 0.0884(4) Uani 1 1 d . . . . .
O1 O 0.52446(13) 0.83070(15) 0.21970(18) 0.1190(12) Uani 1 1 d . . . . .
O2 O 0.4797(2) 0.87714(17) 0.13563(17) 0.1355(15) Uani 1 1 d . . . . .
O3 O 0.59157(14) 0.87220(15) 0.14902(17) 0.1089(4) Uani 1 1 d . U . . .
O4 O 0.5362(3) 0.93192(19) 0.2079(2) 0.170(2) Uani 1 1 d . . . . .
O5 O 0.51952(15) 0.68261(19) 0.1998(2) 0.1040(15) Uani 0.808(4) 1 d . . P A 1
O6 O 0.4481(2) 0.6513(2) 0.12518(19) 0.1152(18) Uani 0.808(4) 1 d . . P A 1
O7 O 0.4451(2) 0.6108(2) 0.2210(2) 0.1201(18) Uani 0.808(4) 1 d . . P A 1
O5' O 0.5111(5) 0.6740(6) 0.2228(4) 0.047(3) Uani 0.192(4) 1 d . . P A 2
O6' O 0.4804(12) 0.6917(11) 0.1206(10) 0.156(10) Uani 0.192(4) 1 d . . P A 2
O7' O 0.4282(15) 0.6305(14) 0.1694(15) 0.191(6) Uani 0.192(4) 1 d . U P A 2
O8 O 0.52928(18) 0.59241(18) 0.15512(18) 0.1287(14) Uani 1 1 d . . . . .
O9 O 0.52333(13) 0.73660(16) 0.33105(14) 0.0947(11) Uani 1 1 d . . . . .
O10 O 0.6034(2) 0.7465(2) 0.4001(2) 0.0965(17) Uani 0.715(4) 1 d . . P B 1
O11 O 0.5913(2) 0.6536(2) 0.3651(2) 0.1111(19) Uani 0.715(4) 1 d . . P B 1
O10' O 0.6138(5) 0.7112(5) 0.3905(6) 0.116(5) Uani 0.285(4) 1 d . . P B 2
O11' O 0.5297(9) 0.6521(5) 0.3573(7) 0.153(7) Uani 0.285(4) 1 d . . P B 2
O12 O 0.50847(17) 0.6987(2) 0.42314(16) 0.1313(15) Uani 1 1 d . . . . .
O13 O 0.25135(10) 0.51737(12) 0.59235(11) 0.0624(7) Uani 1 1 d . . . . .
O14 O 0.19622(13) 0.60949(13) 0.61547(13) 0.0807(9) Uani 1 1 d . . . . .
O15 O 0.20072(14) 0.52648(12) 0.68028(13) 0.0835(9) Uani 1 1 d . . . . .
O16 O 0.29106(13) 0.58600(13) 0.66198(14) 0.0857(10) Uani 1 1 d . . . . .
O17 O 0.24468(15) 0.42987(18) 0.46717(18) 0.0744(13) Uani 0.723(4) 1 d . . P C
1
O18 O 0.1558(2) 0.3678(2) 0.49355(19) 0.0871(15) Uani 0.723(4) 1 d . . P C 1
O19 O 0.1730(2) 0.3973(2) 0.3990(2) 0.1131(18) Uani 0.723(4) 1 d . . P C 1
O17' O 0.2489(4) 0.4258(4) 0.4908(4) 0.056(2) Uani 0.277(4) 1 d . . P C 2
O18' O 0.1476(5) 0.3768(6) 0.4650(7) 0.115(5) Uani 0.277(4) 1 d . . P C 2
O19' O 0.2227(14) 0.4031(10) 0.3934(8) 0.235(12) Uani 0.277(4) 1 d . . P C 2
O20 O 0.24793(17) 0.33312(14) 0.44592(18) 0.1121(13) Uani 1 1 d . . . . .
O21 O 0.25667(12) 0.57678(13) 0.46503(14) 0.0883(10) Uani 1 1 d . . . . .
O22 O 0.2106(4) 0.6308(4) 0.3873(3) 0.149(3) Uani 0.544(4) 1 d . . P D 1
O23 O 0.3139(3) 0.6436(3) 0.4020(3) 0.140(3) Uani 0.544(4) 1 d . . P D 1
O24 O 0.2824(5) 0.5501(4) 0.3717(3) 0.293(5) Uani 0.544(4) 1 d D . P D 1
O22' O 0.2653(4) 0.6532(3) 0.3956(4) 0.110(3) Uani 0.456(4) 1 d . . P D 2
O23' O 0.3441(3) 0.5749(4) 0.4002(5) 0.174(4) Uani 0.456(4) 1 d . . P D 2
O24' O 0.2429(5) 0.5569(5) 0.3712(4) 0.171(4) Uani 0.456(4) 1 d . . P D 2
C1 C 0.64361(14) 0.72168(16) 0.20940(16) 0.0576(10) Uani 1 1 d . . . . .
H1 H 0.622791 0.698427 0.185259 0.069 Uiso 1 1 calc R U . . .
C2 C 0.70538(14) 0.72291(15) 0.20638(15) 0.0526(9) Uani 1 1 d . . . . .
H2 H 0.725362 0.701046 0.180435 0.063 Uiso 1 1 calc R U . . .
C3 C 0.73786(15) 0.75692(14) 0.24221(14) 0.0447(9) Uani 1 1 d . . . . .
C4 C 0.70450(14) 0.78926(15) 0.27951(15) 0.0515(9) Uani 1 1 d . . . . .
H4 H 0.724010 0.812870 0.304240 0.062 Uiso 1 1 calc R U . . .
C5 C 0.64274(14) 0.78595(15) 0.27938(16) 0.0548(10) Uani 1 1 d . . . . .
H5 H 0.621387 0.808152 0.304098 0.066 Uiso 1 1 calc R U . . .
C6 C 0.40023(16) 0.72558(19) 0.2889(2) 0.0838(13) Uani 1 1 d . . . . .
H6 H 0.421577 0.703184 0.313422 0.101 Uiso 1 1 calc R U . . .
C7 C 0.33819(16) 0.72442(18) 0.29094(18) 0.0732(12) Uani 1 1 d . . . . .
H7 H 0.319139 0.700683 0.315856 0.088 Uiso 1 1 calc R U . . .
C8 C 0.30430(15) 0.75749(13) 0.25707(14) 0.0437(9) Uani 1 1 d . . . . .
C9 C 0.33644(16) 0.7907(2) 0.22124(19) 0.0826(13) Uani 1 1 d . . . . .
H9 H 0.316146 0.814125 0.196858 0.099 Uiso 1 1 calc R U . . .
C10 C 0.39854(15) 0.78963(19) 0.22110(19) 0.0809(13) Uani 1 1 d . . . . .
H10 H 0.418679 0.813176 0.196749 0.097 Uiso 1 1 calc R U . . .
C11 C 0.37060(16) 0.46189(17) 0.47682(18) 0.0675(12) Uani 1 1 d . . . . .
H11 H 0.348763 0.435696 0.456712 0.081 Uiso 1 1 calc R U . . .
C12 C 0.43212(15) 0.46174(17) 0.47215(18) 0.0644(11) Uani 1 1 d . . . . .
H12 H 0.450738 0.436049 0.448903 0.077 Uiso 1 1 calc R U . . .
C13 C 0.46660(13) 0.49931(14) 0.50160(13) 0.0418(8) Uani 1 1 d . . . . .
C14 C 0.43519(14) 0.53653(15) 0.53582(15) 0.0526(9) Uani 1 1 d . . . . .
H14 H 0.455890 0.562381 0.557331 0.063 Uiso 1 1 calc R U . . .
C15 C 0.37331(14) 0.53436(16) 0.53721(16) 0.0560(10) Uani 1 1 d . . . . .
H15 H 0.353191 0.560032 0.559378 0.067 Uiso 1 1 calc R U . . .
C16 C 0.12918(14) 0.52838(18) 0.46511(16) 0.0630(11) Uani 1 1 d . . . . .
H16 H 0.150894 0.545384 0.436882 0.076 Uiso 1 1 calc R U . . .
C17 C 0.06750(15) 0.52658(17) 0.46065(16) 0.0610(11) Uani 1 1 d . . . . .
H17 H 0.048632 0.542367 0.430098 0.073 Uiso 1 1 calc R U . . .
C18 C 0.03353(14) 0.50132(14) 0.50159(14) 0.0461(9) Uani 1 1 d . . . . .
C19 C 0.06491(14) 0.47926(16) 0.54576(16) 0.0593(10) Uani 1 1 d . . . . .
H19 H 0.044223 0.461877 0.574420 0.071 Uiso 1 1 calc R U . . .
C20 C 0.12677(14) 0.48286(16) 0.54759(17) 0.0586(10) Uani 1 1 d . . . . .
H20 H 0.146882 0.467847 0.577859 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2425(2) 0.7576(3) 0.5881(3) 0.116(2) Uani 1 1 d . . . . .
H21 H 0.201093 0.753709 0.591543 0.139 Uiso 1 1 calc R U . . .
C22 C 0.2805(3) 0.7175(3) 0.5759(3) 0.124(2) Uani 1 1 d . . . . .
H22 H 0.271082 0.680450 0.568145 0.149 Uiso 1 1 calc R U . . .
C23 C 0.3309(2) 0.7938(2) 0.5892(2) 0.1044(19) Uani 1 1 d . . . . .
H23 H 0.362422 0.819008 0.593317 0.125 Uiso 1 1 calc R U . . .
C24 C 0.3956(3) 0.7133(4) 0.5645(4) 0.209(4) Uani 1 1 d . . . . .
H24A H 0.389157 0.674463 0.556450 0.313 Uiso 1 1 calc R U . . .
H24B H 0.413836 0.731142 0.533096 0.313 Uiso 1 1 calc R U . . .
H24C H 0.421635 0.716782 0.595922 0.313 Uiso 1 1 calc R U . . .
C25 C 0.2475(3) 0.8625(3) 0.6077(3) 0.144(3) Uani 1 1 d . . . . .
H25A H 0.273660 0.891191 0.592590 0.173 Uiso 1 1 calc R U . . .
H25B H 0.208896 0.865655 0.589397 0.173 Uiso 1 1 calc R U . . .
C26 C 0.2393(4) 0.8731(3) 0.6672(3) 0.172(4) Uani 1 1 d . . . . .
H26A H 0.222295 0.909654 0.672342 0.258 Uiso 1 1 calc R U . . .
H26B H 0.212625 0.845516 0.682355 0.258 Uiso 1 1 calc R U . . .
H26C H 0.277444 0.871073 0.685550 0.258 Uiso 1 1 calc R U . . .
C27 C 0.5196(3) 0.6590(2) 1.0075(3) 0.114(2) Uani 1 1 d . . . . .
H27 H 0.507777 0.668025 1.043246 0.137 Uiso 1 1 calc R U . . .
C28 C 0.4845(2) 0.6449(3) 0.9672(3) 0.128(2) Uani 1 1 d . . . . .
H28 H 0.442768 0.642944 0.969171 0.154 Uiso 1 1 calc R U . . .
C29 C 0.5740(2) 0.6423(2) 0.9367(3) 0.1018(18) Uani 1 1 d . . . . .
H29 H 0.606896 0.637742 0.913408 0.122 Uiso 1 1 calc R U . . .
C30 C 0.6335(3) 0.6741(3) 1.0162(3) 0.159(3) Uani 1 1 d . . . . .
H30A H 0.624661 0.684099 1.053723 0.238 Uiso 1 1 calc R U . . .
H30B H 0.661042 0.643208 1.015684 0.238 Uiso 1 1 calc R U . . .
H30C H 0.651236 0.705475 0.997539 0.238 Uiso 1 1 calc R U . . .
C31 C 0.4911(8) 0.6197(9) 0.8653(8) 0.194(9) Uani 0.507(12) 1 d . . P E 1
H31A H 0.452982 0.639231 0.862888 0.232 Uiso 0.507(12) 1 calc R U P E 1
H31B H 0.517379 0.636582 0.837930 0.232 Uiso 0.507(12) 1 calc R U P E 1
C32 C 0.4825(9) 0.5746(7) 0.8510(6) 0.167(8) Uani 0.507(12) 1 d . . P E 1
H32A H 0.465708 0.574965 0.814469 0.251 Uiso 0.507(12) 1 calc R U P E 1
H32B H 0.519665 0.554269 0.850808 0.251 Uiso 0.507(12) 1 calc R U P E 1
H32C H 0.454764 0.556939 0.875961 0.251 Uiso 0.507(12) 1 calc R U P E 1
C31' C 0.5124(8) 0.6128(8) 0.8577(8) 0.200(8) Uani 0.493(12) 1 d . . P E 2
H31C H 0.542806 0.629456 0.834095 0.240 Uiso 0.493(12) 1 calc R U P E 2
H31D H 0.513475 0.572371 0.854223 0.240 Uiso 0.493(12) 1 calc R U P E 2
C32' C 0.4610(11) 0.6325(19) 0.8490(14) 0.46(2) Uani 0.493(12) 1 d . . P E 2
H32D H 0.449060 0.624363 0.811755 0.687 Uiso 0.493(12) 1 calc R U P E 2
H32E H 0.432900 0.615941 0.874286 0.687 Uiso 0.493(12) 1 calc R U P E 2
H32F H 0.461830 0.672245 0.854433 0.687 Uiso 0.493(12) 1 calc R U P E 2
C33 C 0.6179(4) 0.8364(4) 0.1210(4) 0.311(4) Uani 1 1 d . . . . .
H33A H 0.657285 0.849708 0.111453 0.467 Uiso 1 1 calc R U . . .
H33B H 0.621471 0.802481 0.142045 0.467 Uiso 1 1 calc R U . . .
H33C H 0.595429 0.829179 0.087914 0.467 Uiso 1 1 calc R U . . .
C34 C 0.5285(5) 0.9819(3) 0.1789(4) 0.235(5) Uani 1 1 d . . . . .
H34A H 0.534974 1.012941 0.203428 0.353 Uiso 1 1 calc R U . . .
H34B H 0.556840 0.983633 0.149055 0.353 Uiso 1 1 calc R U . . .
H34C H 0.488358 0.983602 0.164415 0.353 Uiso 1 1 calc R U . . .
C35 C 0.4020(3) 0.5767(4) 0.2112(4) 0.205(4) Uani 1 1 d . . . . .
H35A H 0.384638 0.564509 0.245488 0.307 Uiso 0.808(4) 1 calc R U P A 1
H35B H 0.371799 0.595119 0.189408 0.307 Uiso 0.808(4) 1 calc R U P A 1
H35C H 0.417116 0.544945 0.191318 0.307 Uiso 0.808(4) 1 calc R U P A 1
H35D H 0.359453 0.572288 0.205835 0.307 Uiso 0.192(4) 1 calc R U P A 2
H35E H 0.422101 0.542539 0.201640 0.307 Uiso 0.192(4) 1 calc R U P A 2
H35F H 0.409836 0.585562 0.249219 0.307 Uiso 0.192(4) 1 calc R U P A 2
C36 C 0.5745(3) 0.5719(3) 0.1904(3) 0.158(3) Uani 1 1 d . . . . .
H36A H 0.596133 0.542558 0.172014 0.237 Uiso 1 1 calc R U . . .
H36B H 0.601656 0.601639 0.199629 0.237 Uiso 1 1 calc R U . . .
H36C H 0.556467 0.557506 0.223509 0.237 Uiso 1 1 calc R U . . .
C37 C 0.1728(3) 0.5568(2) 0.7246(2) 0.118(2) Uani 1 1 d . . . . .
H37A H 0.155272 0.530928 0.750311 0.177 Uiso 1 1 calc R U . . .
H37B H 0.202405 0.579135 0.743183 0.177 Uiso 1 1 calc R U . . .
H37C H 0.141934 0.580665 0.709915 0.177 Uiso 1 1 calc R U . . .
C38 C 0.3356(2) 0.5498(3) 0.6852(2) 0.118(2) Uani 1 1 d . . . . .
H38A H 0.367323 0.571860 0.701039 0.177 Uiso 1 1 calc R U . . .
H38B H 0.317681 0.527012 0.713334 0.177 Uiso 1 1 calc R U . . .
H38C H 0.351868 0.526299 0.656662 0.177 Uiso 1 1 calc R U . . .
C39 C 0.2100(5) 0.4119(4) 0.3512(3) 0.215(5) Uani 1 1 d . . . . .
H39A H 0.184565 0.418835 0.319914 0.322 Uiso 0.723(4) 1 calc R U P C 1
H39B H 0.232908 0.444974 0.359371 0.322 Uiso 0.723(4) 1 calc R U P C 1
H39C H 0.236894 0.381650 0.343021 0.322 Uiso 0.723(4) 1 calc R U P C 1
H39D H 0.244936 0.423114 0.330672 0.322 Uiso 0.277(4) 1 calc R U P C 2
H39E H 0.192977 0.379015 0.334821 0.322 Uiso 0.277(4) 1 calc R U P C 2
H39F H 0.180898 0.441571 0.350689 0.322 Uiso 0.277(4) 1 calc R U P C 2
C40 C 0.2244(4) 0.2801(3) 0.4302(3) 0.159(3) Uani 1 1 d . . . . .
H40A H 0.256712 0.253715 0.426883 0.239 Uiso 1 1 calc R U . . .
H40B H 0.196479 0.267457 0.457686 0.239 Uiso 1 1 calc R U . . .
H40C H 0.204190 0.283511 0.395252 0.239 Uiso 1 1 calc R U . . .
C41 C 0.5289(4) 0.6821(3) 0.4781(3) 0.171(4) Uani 1 1 d . . . . .
H41A H 0.494710 0.677055 0.501903 0.256 Uiso 1 1 calc R U . . .
H41B H 0.550803 0.647575 0.475615 0.256 Uiso 1 1 calc R U . . .
H41C H 0.554496 0.710613 0.493065 0.256 Uiso 1 1 calc R U . . .
C42 C 0.5587(5) 0.6065(3) 0.3506(4) 0.198(4) Uani 1 1 d . . . . .
H42A H 0.585722 0.575696 0.344855 0.297 Uiso 0.715(4) 1 calc R U P B 1
H42B H 0.531119 0.597426 0.379761 0.297 Uiso 0.715(4) 1 calc R U P B 1
H42C H 0.536772 0.613669 0.317190 0.297 Uiso 0.715(4) 1 calc R U P B 1
H42D H 0.531649 0.577729 0.338505 0.297 Uiso 0.285(4) 1 calc R U P B 2
H42E H 0.589531 0.611835 0.323300 0.297 Uiso 0.285(4) 1 calc R U P B 2
H42F H 0.576834 0.595616 0.384999 0.297 Uiso 0.285(4) 1 calc R U P B 2
C43 C 0.2597(5) 0.5612(5) 0.3146(3) 0.291(6) Uani 1 1 d D . . . .
H43A H 0.268046 0.529531 0.291502 0.437 Uiso 0.544(4) 1 calc R U P D 1
H43B H 0.217037 0.567476 0.315864 0.437 Uiso 0.544(4) 1 calc R U P D 1
H43C H 0.279268 0.593688 0.299892 0.437 Uiso 0.544(4) 1 calc R U P D 1
H43D H 0.239492 0.532688 0.293733 0.437 Uiso 0.456(4) 1 calc R U P D 2
H43E H 0.248418 0.597322 0.300769 0.437 Uiso 0.456(4) 1 calc R U P D 2
H43F H 0.302358 0.556472 0.311243 0.437 Uiso 0.456(4) 1 calc R U P D 2
C44 C 0.3842(4) 0.6173(5) 0.4076(4) 0.298(4) Uani 1 1 d . . . . .
H44A H 0.413028 0.646584 0.401772 0.447 Uiso 0.544(4) 1 calc R U P D 1
H44B H 0.389641 0.601654 0.443781 0.447 Uiso 0.544(4) 1 calc R U P D 1
H44C H 0.389931 0.588594 0.380272 0.447 Uiso 0.544(4) 1 calc R U P D 1
H44D H 0.424266 0.603505 0.401629 0.447 Uiso 0.456(4) 1 calc R U P D 2
H44E H 0.375861 0.646665 0.381658 0.447 Uiso 0.456(4) 1 calc R U P D 2
H44F H 0.380841 0.631482 0.444537 0.447 Uiso 0.456(4) 1 calc R U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.991(3) . ?
Cu1 O5' 2.005(13) . ?
Cu1 N2 2.015(3) . ?
Cu1 N1 2.020(3) . ?
Cu1 O9 2.021(3) . ?
Cu1 O5 2.062(4) . ?
Cu2 O17' 1.904(9) . ?
Cu2 N4 2.014(3) . ?
Cu2 O17 2.024(4) . ?
Cu2 N3 2.030(3) . ?
Cu2 O21 2.051(3) . ?
Cu2 O13 2.059(3) . ?
N1 C5 1.334(4) . ?
N1 C1 1.342(5) . ?
N2 C10 1.319(5) . ?
N2 C6 1.327(5) . ?
N3 C15 1.329(4) . ?
N3 C11 1.334(5) . ?
N4 C16 1.320(5) . ?
N4 C20 1.344(5) . ?
N5 C23 1.300(6) . ?
N5 C21 1.360(7) . ?
N5 C25 1.515(8) . ?
N6 C23 1.312(7) . ?
N6 C22 1.367(8) . ?
N6 C24 1.493(8) . ?
N7 C29 1.297(7) . ?
N7 C27 1.376(7) . ?
N7 C30 1.467(8) . ?
N8 C29 1.320(7) . ?
N8 C28 1.351(8) . ?
N8 C31 1.526(18) . ?
N8 C31' 1.63(2) . ?
P1 O2 1.431(4) . ?
P1 O1 1.465(4) . ?
P1 O3 1.557(4) . ?
P1 O4 1.655(5) . ?
P2 O7' 1.31(3) . ?
P2 O5 1.411(4) . ?
P2 O6 1.449(5) . ?
P2 O5' 1.551(11) . ?
P2 O8 1.566(4) . ?
P2 O7 1.639(5) . ?
P2 O6' 1.76(3) . ?
P4 O14 1.477(3) . ?
P4 O13 1.484(3) . ?
P4 O15 1.587(3) . ?
P4 O16 1.596(3) . ?
P5 O18' 1.331(11) . ?
P5 O17 1.423(4) . ?
P5 O18 1.512(5) . ?
P5 O19 1.556(5) . ?
P5 O20 1.558(4) . ?
P5 O19' 1.59(2) . ?
P5 O17' 1.634(9) . ?
P3 O10' 1.345(10) . ?
P3 O9 1.461(3) . ?
P3 O10 1.500(5) . ?
P3 O11' 1.557(14) . ?
P3 O12 1.558(4) . ?
P3 O11 1.583(5) . ?
P6 O22' 1.355(8) . ?
P6 O21 1.447(3) . ?
P6 O23 1.457(7) . ?
P6 O24 1.524(9) . ?
P6 O24' 1.518(11) . ?
P6 O22 1.639(8) . ?
P6 O23' 1.753(8) . ?
O3 C33 1.239(9) . ?
O4 C34 1.397(8) . ?
O7 C35 1.282(9) . ?
O7' C35 1.74(4) . ?
O8 C36 1.406(8) . ?
O11 C42 1.385(9) . ?
O11' C42 1.278(17) . ?
O12 C41 1.461(7) . ?
O15 C37 1.436(6) . ?
O16 C38 1.431(6) . ?
O19 C39 1.462(10) . ?
O19' C39 1.08(2) . ?
O20 C40 1.423(7) . ?
O23 C44 1.692(12) . ?
O24 C43 1.493(8) . ?
O23' C44 1.361(12) . ?
O24' C43 1.421(12) . ?
C1 C2 1.376(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(5) . ?
C3 C8 1.478(5) 6_656 ?
C4 C5 1.376(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.381(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.366(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(5) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.373(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.402(5) . ?
C13 C13 1.488(6) 5_666 ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.376(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(5) . ?
C18 C18 1.495(6) 5_566 ?
C19 C20 1.379(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.311(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.471(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.294(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.15(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31' C32' 1.25(3) . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 H35D 0.9600 . ?
C35 H35E 0.9600 . ?
C35 H35F 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 H39D 0.9600 . ?
C39 H39E 0.9600 . ?
C39 H39F 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 H42D 0.9600 . ?
C42 H42E 0.9600 . ?
C42 H42F 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 H43D 0.9600 . ?
C43 H43E 0.9600 . ?
C43 H43F 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 H44D 0.9600 . ?
C44 H44E 0.9600 . ?
C44 H44F 0.9600 . ?

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 Cu1 O5' 140.3(3) . . ?
O1 Cu1 N2 90.52(11) . . ?
O5' Cu1 N2 87.1(3) . . ?
O1 Cu1 N1 87.41(11) . . ?
O5' Cu1 N1 95.4(3) . . ?
N2 Cu1 N1 177.46(11) . . ?
O1 Cu1 O9 122.01(17) . . ?
O5' Cu1 O9 97.6(3) . . ?
N2 Cu1 O9 88.81(12) . . ?
N1 Cu1 O9 91.03(12) . . ?
O1 Cu1 O5 123.79(19) . . ?
N2 Cu1 O5 92.98(13) . . ?
N1 Cu1 O5 89.40(12) . . ?
O9 Cu1 O5 114.15(18) . . ?
O17' Cu2 N4 92.0(3) . . ?
N4 Cu2 O17 88.87(13) . . ?
O17' Cu2 N3 86.8(3) . . ?
N4 Cu2 N3 178.78(12) . . ?
O17 Cu2 N3 89.93(13) . . ?
O17' Cu2 O21 136.1(3) . . ?
N4 Cu2 O21 91.79(11) . . ?
O17 Cu2 O21 119.74(17) . . ?
N3 Cu2 O21 88.96(11) . . ?
O17' Cu2 O13 112.3(3) . . ?
N4 Cu2 O13 91.38(11) . . ?
O17 Cu2 O13 128.90(15) . . ?
N3 Cu2 O13 89.23(10) . . ?
O21 Cu2 O13 111.32(13) . . ?
C5 N1 C1 117.4(3) . . ?
C5 N1 Cu1 118.8(2) . . ?
C1 N1 Cu1 123.7(2) . . ?
C10 N2 C6 115.9(3) . . ?
C10 N2 Cu1 122.7(2) . . ?
C6 N2 Cu1 121.3(2) . . ?
C15 N3 C11 116.7(3) . . ?
C15 N3 Cu2 120.3(2) . . ?
C11 N3 Cu2 122.6(2) . . ?
C16 N4 C20 117.2(3) . . ?
C16 N4 Cu2 122.1(2) . . ?
C20 N4 Cu2 120.4(2) . . ?
C23 N5 C21 107.7(5) . . ?
C23 N5 C25 126.7(5) . . ?
C21 N5 C25 125.6(5) . . ?
C23 N6 C22 107.8(5) . . ?
C23 N6 C24 123.8(6) . . ?
C22 N6 C24 128.4(6) . . ?
C29 N7 C27 105.9(5) . . ?
C29 N7 C30 125.1(5) . . ?
C27 N7 C30 129.0(6) . . ?
C29 N8 C28 105.3(6) . . ?
C29 N8 C31 130.3(8) . . ?
C28 N8 C31 124.1(8) . . ?
C29 N8 C31' 112.1(8) . . ?
C28 N8 C31' 142.5(8) . . ?
O2 P1 O1 121.1(2) . . ?
O2 P1 O3 114.3(3) . . ?
O1 P1 O3 110.08(19) . . ?
O2 P1 O4 109.3(3) . . ?
O1 P1 O4 103.4(3) . . ?
O3 P1 O4 94.7(3) . . ?
O5 P2 O6 123.4(3) . . ?
O7' P2 O5' 120.1(16) . . ?
O7' P2 O8 116.7(15) . . ?
O5 P2 O8 108.8(2) . . ?
O6 P2 O8 105.5(3) . . ?
O5' P2 O8 111.7(5) . . ?
O5 P2 O7 106.0(3) . . ?
O6 P2 O7 108.8(3) . . ?
O8 P2 O7 102.3(3) . . ?
O7' P2 O6' 90.9(17) . . ?
O5' P2 O6' 103.2(9) . . ?
O8 P2 O6' 110.8(8) . . ?
O14 P4 O13 121.43(18) . . ?
O14 P4 O15 111.37(18) . . ?
O13 P4 O15 103.75(17) . . ?
O14 P4 O16 106.05(18) . . ?
O13 P4 O16 109.28(16) . . ?
O15 P4 O16 103.64(18) . . ?
O17 P5 O18 120.8(3) . . ?
O17 P5 O19 108.7(3) . . ?
O18 P5 O19 104.3(3) . . ?
O18' P5 O20 120.1(6) . . ?
O17 P5 O20 105.3(2) . . ?
O18 P5 O20 108.5(3) . . ?
O19 P5 O20 108.9(3) . . ?
O18' P5 O19' 116.6(13) . . ?
O20 P5 O19' 87.5(9) . . ?
O18' P5 O17' 123.3(7) . . ?
O20 P5 O17' 101.2(3) . . ?
O19' P5 O17' 101.0(11) . . ?
O10' P3 O9 130.4(6) . . ?
O9 P3 O10 111.8(3) . . ?
O10' P3 O11' 117.1(9) . . ?
O9 P3 O11' 89.3(6) . . ?
O10' P3 O12 118.0(7) . . ?
O9 P3 O12 107.0(2) . . ?
O10 P3 O12 107.4(3) . . ?
O11' P3 O12 79.9(7) . . ?
O9 P3 O11 119.3(3) . . ?
O10 P3 O11 101.8(3) . . ?
O12 P3 O11 108.9(3) . . ?
O22' P6 O21 125.3(4) . . ?
O21 P6 O23 122.8(4) . . ?
O21 P6 O24 108.7(3) . . ?
O23 P6 O24 110.9(5) . . ?
O22' P6 O24' 115.3(6) . . ?
O21 P6 O24' 104.2(5) . . ?
O21 P6 O22 108.1(3) . . ?
O23 P6 O22 98.3(5) . . ?
O24 P6 O22 106.4(5) . . ?
O22' P6 O23' 110.7(5) . . ?
O21 P6 O23' 102.2(4) . . ?
O24' P6 O23' 94.0(6) . . ?
P1 O1 Cu1 153.2(3) . . ?
C33 O3 P1 130.4(5) . . ?
C34 O4 P1 119.1(5) . . ?
P2 O5 Cu1 148.9(2) . . ?
C35 O7 P2 124.0(6) . . ?
P2 O5' Cu1 140.5(8) . . ?
P2 O7' C35 115(2) . . ?
C36 O8 P2 122.1(4) . . ?
P3 O9 Cu1 146.6(2) . . ?
C42 O11 P3 117.8(5) . . ?
C42 O11' P3 127.3(14) . . ?
C41 O12 P3 119.8(4) . . ?
P4 O13 Cu2 139.08(18) . . ?
C37 O15 P4 118.4(3) . . ?
C38 O16 P4 120.7(3) . . ?
P5 O17 Cu2 143.4(2) . . ?
C39 O19 P5 117.7(5) . . ?
P5 O17' Cu2 135.6(5) . . ?
C39 O19' P5 151(3) . . ?
C40 O20 P5 121.0(4) . . ?
P6 O21 Cu2 142.4(2) . . ?
P6 O23 C44 109.1(6) . . ?
C43 O24 P6 112.3(7) . . ?
C44 O23' P6 110.5(7) . . ?
C43 O24' P6 117.0(9) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 116.7(3) . . ?
C2 C3 C8 122.2(3) . 6_656 ?
C4 C3 C8 121.1(3) . 6_656 ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 C7 123.2(4) . . ?
N2 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 115.2(3) . . ?
C7 C8 C3 122.6(3) . 6_556 ?
C9 C8 C3 122.2(3) . 6_556 ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N2 C10 C9 123.7(4) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N3 C11 C12 123.2(3) . . ?
N3 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 116.2(3) . . ?
C12 C13 C13 122.8(4) . 5_666 ?
C14 C13 C13 120.9(4) . 5_666 ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N3 C15 C14 124.0(3) . . ?
N3 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
N4 C16 C17 123.5(3) . . ?
N4 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 116.4(3) . . ?
C19 C18 C18 121.9(4) . 5_566 ?
C17 C18 C18 121.8(4) . 5_566 ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N4 C20 C19 122.5(3) . . ?
N4 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C22 C21 N5 108.2(5) . . ?
C22 C21 H21 125.9 . . ?
N5 C21 H21 125.9 . . ?
C21 C22 N6 106.9(6) . . ?
C21 C22 H22 126.6 . . ?
N6 C22 H22 126.6 . . ?
N5 C23 N6 109.4(5) . . ?
N5 C23 H23 125.3 . . ?
N6 C23 H23 125.3 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N5 113.7(6) . . ?
C26 C25 H25A 108.8 . . ?
N5 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
N5 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N7 107.7(6) . . ?
C28 C27 H27 126.2 . . ?
N7 C27 H27 126.2 . . ?
C27 C28 N8 109.5(5) . . ?
C27 C28 H28 125.2 . . ?
N8 C28 H28 125.2 . . ?
N7 C29 N8 111.6(5) . . ?
N7 C29 H29 124.2 . . ?
N8 C29 H29 124.2 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N8 122.5(19) . . ?
C32 C31 H31A 106.7 . . ?
N8 C31 H31A 106.7 . . ?
C32 C31 H31B 106.7 . . ?
N8 C31 H31B 106.7 . . ?
H31A C31 H31B 106.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32' C31' N8 96(2) . . ?
C32' C31' H31C 112.5 . . ?
N8 C31' H31C 112.5 . . ?
C32' C31' H31D 112.5 . . ?
N8 C31' H31D 112.5 . . ?
H31C C31' H31D 110.0 . . ?
C31' C32' H32D 109.5 . . ?
C31' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31' C32' H32F 109.4 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O7' C35 H35D 109.5 . . ?
O7' C35 H35E 109.5 . . ?
H35D C35 H35E 109.5 . . ?
O7' C35 H35F 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O15 C37 H37A 109.5 . . ?
O15 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O15 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O16 C38 H38A 109.5 . . ?
O16 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O16 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O19 C39 H39A 109.5 . . ?
O19 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O19 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O19' C39 H39D 109.5 . . ?
O19' C39 H39E 109.5 . . ?
H39D C39 H39E 109.5 . . ?
O19' C39 H39F 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
O20 C40 H40A 109.5 . . ?
O20 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O20 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O12 C41 H41A 109.5 . . ?
O12 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O12 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O11 C42 H42A 109.5 . . ?
O11 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O11 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O11' C42 H42D 109.5 . . ?
O11' C42 H42E 109.5 . . ?
H42D C42 H42E 109.5 . . ?
O11' C42 H42F 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
O24 C43 H43A 109.5 . . ?
O24 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O24 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O24' C43 H43D 109.5 . . ?
O24' C43 H43E 109.5 . . ?
H43D C43 H43E 109.5 . . ?
O24' C43 H43F 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
O23 C44 H44A 109.5 . . ?
O23 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O23 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O23' C44 H44D 109.5 . . ?
O23' C44 H44E 109.5 . . ?
H44D C44 H44E 109.5 . . ?
O23' C44 H44F 109.5 . . ?
H44D C44 H44F 109.5 . . ?
H44E C44 H44F 109.5 . . ?

_refine_diff_density_max         1.311
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.087


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_exptl_crystal_preparation       ', ion conductivity'
####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1530651'
_audit_update_record             
;
2017-07-13 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        CubpyIL
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H26 Cu N2 O12 P3, C6 H11 N2'
_chemical_formula_sum            'C22 H37 Cu N4 O12 P3'
_chemical_formula_weight         706.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   22.221(4)
_cell_length_b                   23.702(5)
_cell_length_c                   23.882(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12578(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    12376
_cell_measurement_theta_min      3.0050
_cell_measurement_theta_max      27.5049

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             5872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.910
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8141
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97211
_diffrn_reflns_av_unetI/netI     0.1382
_diffrn_reflns_av_R_equivalents  0.2202
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14423
_reflns_number_gt                6417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', PART'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14423
_refine_ls_number_parameters     806
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1930
_refine_ls_R_factor_gt           0.0853
_refine_ls_wR_factor_ref         0.2097
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47783(2) 0.25421(2) 0.24984(2) 0.03611(13) Uani 1 1 d . . . . .
P1 P 0.44542(6) 0.21236(5) 0.11934(5) 0.0519(4) Uani 1 1 d . . . . .
N1 N 0.56816(14) 0.25826(13) 0.24712(13) 0.0342(9) Uani 1 1 d . . . . .
O1 O 0.47404(14) 0.33527(13) 0.27394(15) 0.0744(11) Uani 1 1 d . . . . .
C1 C 0.60009(18) 0.29132(19) 0.28000(19) 0.0536(14) Uani 1 1 d . . . . .
H1 H 0.579321 0.315241 0.304745 0.064 Uiso 1 1 calc R U . . .
O2 O 0.47757(13) 0.23827(15) 0.16564(12) 0.0692(11) Uani 1 1 d . . . . .
P2 P 0.51475(6) 0.14075(6) 0.32425(6) 0.0617(4) Uani 1 1 d . . . . .
Cu2 Cu 0.25043(2) 0.00202(2) 0.50827(2) 0.03450(12) Uani 1 1 d . . . . .
N2 N 0.38685(13) 0.25282(13) 0.25244(12) 0.0325(8) Uani 1 1 d . . . . .
C2 C 0.66227(18) 0.29299(18) 0.28036(18) 0.0523(13) Uani 1 1 d . . . . .
H2 H 0.682673 0.317699 0.304608 0.063 Uiso 1 1 calc R U . . .
O3 O 0.47976(14) 0.18110(15) 0.29154(17) 0.0981(13) Uani 1 1 d . . . . .
P3 P 0.26589(5) 0.05824(5) 0.63359(4) 0.0403(3) Uani 1 1 d . . . . .
N3 N 0.15967(13) -0.00329(13) 0.50812(12) 0.0326(8) Uani 1 1 d . . . . .
C3 C 0.69407(17) 0.25825(15) 0.24498(15) 0.0318(10) Uani 1 1 d . . . . .
P4 P 0.29573(5) -0.11658(5) 0.45348(5) 0.0479(3) Uani 1 1 d . . . . .
N4 N 0.34088(13) 0.00562(13) 0.50770(13) 0.0352(9) Uani 1 1 d . . . . .
C4 C 0.66109(17) 0.22341(18) 0.21011(18) 0.0488(12) Uani 1 1 d . . . . .
H4 H 0.680543 0.199177 0.184746 0.059 Uiso 1 1 calc R U . . .
O5 O 0.24852(11) 0.01282(11) 0.59360(10) 0.0408(7) Uani 1 1 d . . . . .
P5 P 0.47050(6) 0.37675(6) 0.31997(6) 0.0638(4) Uani 1 1 d . . . . .
C5 C 0.59931(19) 0.22487(19) 0.21321(19) 0.0553(14) Uani 1 1 d . . . . .
H5 H 0.577598 0.200487 0.189639 0.066 Uiso 1 1 calc R U . . .
N5 N 0.72769(17) 0.19605(17) 0.40765(16) 0.0636(12) Uani 1 1 d . . . . .
O6 O 0.25411(12) -0.07103(13) 0.46928(14) 0.0659(10) Uani 1 1 d . . . . .
P6 P 0.23063(6) 0.09765(6) 0.40945(6) 0.0626(4) Uani 1 1 d . . . . .
C6 C 0.35605(17) 0.28599(17) 0.21777(17) 0.0400(11) Uani 1 1 d . . . . .
H6 H 0.377730 0.308452 0.192362 0.048 Uiso 1 1 calc R U . . .
N6 N 0.6648(2) 0.2623(2) 0.42520(19) 0.0869(16) Uani 1 1 d . . . . .
O7 O 0.24268(12) 0.07729(12) 0.46661(12) 0.0558(9) Uani 1 1 d . . . . .
C7 C 0.29467(16) 0.28919(16) 0.21708(16) 0.0348(10) Uani 1 1 d . . . . .
H7 H 0.275098 0.312793 0.191216 0.042 Uiso 1 1 calc R U . . .
N7 N 0.4238(2) 0.15541(18) 0.5103(2) 0.0777(15) Uani 1 1 d . . . . .
C8 C 0.26124(17) 0.25728(15) 0.25493(15) 0.0305(10) Uani 1 1 d . . . . .
N8 N 0.4795(2) 0.12963(19) 0.5793(2) 0.0871(16) Uani 1 1 d . . . . .
O8 O 0.49237(18) 0.19452(18) 0.07433(16) 0.0672(13) Uani 0.807(3) 1 d . . P A 1
O8' O 0.5006(8) 0.2266(8) 0.0677(8) 0.072(6) Uiso 0.193(3) 1 d . . P A 2
C9 C 0.29366(17) 0.22340(17) 0.29245(15) 0.0375(11) Uani 1 1 d . . . . .
H9 H 0.273304 0.201694 0.319399 0.045 Uiso 1 1 calc R U . . .
O9 O 0.39755(18) 0.24872(18) 0.09414(18) 0.0732(14) Uani 0.807(3) 1 d . . P A 1
O9' O 0.3875(7) 0.2131(6) 0.1034(6) 0.043(4) Uiso 0.193(3) 1 d . . P A 2
O10 O 0.4087(2) 0.15652(18) 0.1320(2) 0.0870(16) Uani 0.807(3) 1 d . . P A 1
O10' O 0.4742(9) 0.1567(9) 0.1361(8) 0.091(6) Uiso 0.193(3) 1 d . . P A 2
C10 C 0.35561(17) 0.22217(17) 0.28953(16) 0.0375(11) Uani 1 1 d . . . . .
H10 H 0.376783 0.198891 0.314579 0.045 Uiso 1 1 calc R U . . .
O11 O 0.55661(15) 0.11144(18) 0.27701(15) 0.0946(14) Uani 1 1 d . . . . .
C11 C 0.12718(17) 0.03340(17) 0.53803(16) 0.0380(11) Uani 1 1 d . . . . .
H11 H 0.147875 0.058694 0.561452 0.046 Uiso 1 1 calc R U . . .
O12 O 0.55065(16) 0.15701(19) 0.37252(15) 0.0997(14) Uani 1 1 d . . . . .
C12 C 0.06535(16) 0.03647(17) 0.53667(15) 0.0350(11) Uani 1 1 d . . . . .
H12 H 0.044785 0.062953 0.558859 0.042 Uiso 1 1 calc R U . . .
O13 O 0.47188(16) 0.09158(16) 0.34369(15) 0.0863(12) Uani 1 1 d . . . . .
C13 C 0.03354(15) -0.00042(15) 0.50178(14) 0.0272(9) Uani 1 1 d . . . . .
O14 O 0.29586(13) 0.02523(12) 0.68424(11) 0.0537(9) Uani 1 1 d . . . . .
C14 C 0.06781(17) -0.03833(17) 0.47069(17) 0.0426(12) Uani 1 1 d . . . . .
H14 H 0.048687 -0.063941 0.446476 0.051 Uiso 1 1 calc R U . . .
O15 O 0.30292(13) 0.10636(12) 0.61556(12) 0.0564(9) Uani 1 1 d . . . . .
C15 C 0.12910(18) -0.03847(18) 0.47520(18) 0.0486(13) Uani 1 1 d . . . . .
H15 H 0.150893 -0.064844 0.453921 0.058 Uiso 1 1 calc R U . . .
O16 O 0.20648(13) 0.08505(13) 0.66075(12) 0.0572(9) Uani 1 1 d . . . . .
C16 C 0.37343(17) -0.01664(18) 0.54834(17) 0.0436(12) Uani 1 1 d . . . . .
H16 H 0.353290 -0.030802 0.579971 0.052 Uiso 1 1 calc R U . . .
O17 O 0.25294(15) -0.16882(13) 0.44359(14) 0.0724(11) Uani 1 1 d . . . . .
C17 C 0.43526(17) -0.02023(18) 0.54693(16) 0.0452(12) Uani 1 1 d . . . . .
H17 H 0.456022 -0.037240 0.576784 0.054 Uiso 1 1 calc R U . . .
O18 O 0.34542(14) -0.13162(15) 0.49132(14) 0.0748(11) Uani 1 1 d . . . . .
C18 C 0.46679(15) 0.00094(16) 0.50205(15) 0.0315(10) Uani 1 1 d . . . . .
O19 O 0.32769(18) -0.10413(17) 0.39600(15) 0.1032(14) Uani 1 1 d . . . . .
C19 C 0.43239(17) 0.02504(18) 0.45976(17) 0.0457(12) Uani 1 1 d . . . . .
H19 H 0.451402 0.040699 0.428227 0.055 Uiso 1 1 calc R U . . .
O20 O 0.51723(16) 0.37847(14) 0.36295(14) 0.0803(12) Uani 1 1 d . . . B 1
C20 C 0.37047(17) 0.02610(19) 0.46383(16) 0.0445(12) Uani 1 1 d . . . . .
H20 H 0.348246 0.041991 0.434285 0.053 Uiso 1 1 calc R U . . .
O21 O 0.46542(19) 0.43620(15) 0.28739(15) 0.1031(14) Uani 1 1 d . . . . .
C21 C 0.6692(2) 0.2088(2) 0.4131(2) 0.0715(17) Uani 1 1 d . . . . .
H21 H 0.636952 0.183472 0.408983 0.086 Uiso 1 1 calc R U . . .
O22 O 0.40633(19) 0.3758(2) 0.3469(2) 0.172(2) Uani 1 1 d . . . . .
C22 C 0.7205(3) 0.2855(2) 0.4266(2) 0.086(2) Uani 1 1 d . . . . .
H22 H 0.730070 0.323392 0.434112 0.104 Uiso 1 1 calc R U . . .
C23 C 0.7595(2) 0.2435(2) 0.4153(2) 0.0744(17) Uani 1 1 d . . . . .
H23 H 0.801563 0.246836 0.413048 0.089 Uiso 1 1 calc R U . . .
O23 O 0.1630(3) 0.0694(3) 0.3936(3) 0.176(3) Uani 0.799(3) 1 d . . P C 1
O23' O 0.1784(5) 0.1360(5) 0.3996(5) 0.028(3) Uiso 0.201(3) 1 d . . P C 2
C24 C 0.7524(3) 0.1400(2) 0.3958(2) 0.096(2) Uani 1 1 d . . . . .
H24A H 0.723703 0.111426 0.408672 0.116 Uiso 1 1 calc R U . . .
H24B H 0.789627 0.135135 0.417283 0.116 Uiso 1 1 calc R U . . .
O24 O 0.2242(4) 0.1530(2) 0.3955(2) 0.163(3) Uani 0.799(3) 1 d . . P C 1
O24' O 0.2888(7) 0.1396(6) 0.3956(6) 0.054(4) Uani 0.201(3) 1 d . U P C 2
O25 O 0.2536(3) 0.0535(2) 0.3673(2) 0.133(2) Uani 0.799(3) 1 d . . P C 1
O25' O 0.2920(7) 0.1165(6) 0.3776(6) 0.057(5) Uani 0.201(3) 1 d . U P C 2
C25 C 0.7656(3) 0.1301(3) 0.3355(2) 0.106(2) Uani 1 1 d . . . . .
H25A H 0.730611 0.140124 0.313303 0.159 Uiso 1 1 calc R U . . .
H25B H 0.775104 0.090598 0.329720 0.159 Uiso 1 1 calc R U . . .
H25C H 0.799542 0.153133 0.324214 0.159 Uiso 1 1 calc R U . . .
C26 C 0.6054(3) 0.2896(3) 0.4371(3) 0.147(3) Uani 1 1 d . . . . .
H26A H 0.574373 0.271786 0.414642 0.220 Uiso 1 1 calc R U . . .
H26B H 0.607588 0.329378 0.427954 0.220 Uiso 1 1 calc R U . . .
H26C H 0.595740 0.285216 0.476498 0.220 Uiso 1 1 calc R U . . .
C27 C 0.4839(3) 0.1570(2) 0.4925(2) 0.0840(19) Uani 1 1 d . . . . .
H27 H 0.498001 0.166825 0.456664 0.101 Uiso 1 1 calc R U . . .
C28 C 0.5167(3) 0.1421(2) 0.5358(3) 0.093(2) Uani 1 1 d . . . . .
H28 H 0.558970 0.140346 0.536668 0.111 Uiso 1 1 calc R U . . .
C29 C 0.4242(2) 0.1391(2) 0.5623(2) 0.0775(18) Uani 1 1 d . . . . .
H29 H 0.389702 0.134643 0.584655 0.093 Uiso 1 1 calc R U . . .
C30 C 0.3695(3) 0.1725(3) 0.4770(3) 0.145(3) Uani 1 1 d . . . . .
H30C H 0.368910 0.213191 0.472754 0.218 Uiso 1 1 calc R U . . .
H30A H 0.333327 0.160371 0.496314 0.218 Uiso 1 1 calc R U . . .
H30B H 0.371065 0.154941 0.440303 0.218 Uiso 1 1 calc R U . . .
C31 C 0.4970(4) 0.1163(3) 0.6381(3) 0.188(3) Uani 1 1 d D U . . .
H31A H 0.516394 0.150691 0.652195 0.226 Uiso 1 1 calc R U . . .
H31B H 0.459001 0.113008 0.658635 0.226 Uiso 1 1 calc R U . . .
C32 C 0.5327(5) 0.0719(4) 0.6577(5) 0.359(6) Uani 1 1 d D U . . .
H32A H 0.554707 0.055436 0.626676 0.539 Uiso 1 1 calc R U . . .
H32B H 0.507307 0.043467 0.674769 0.539 Uiso 1 1 calc R U . . .
H32C H 0.560996 0.086130 0.685300 0.539 Uiso 1 1 calc R U . . .
C33 C 0.4725(3) 0.1800(3) 0.0189(2) 0.116(3) Uani 1 1 d . . . . .
H33A H 0.442644 0.150248 0.021027 0.175 Uiso 1 1 d R U . A .
H33B H 0.506614 0.167168 -0.002963 0.175 Uiso 1 1 d R U . . .
H33C H 0.454944 0.213018 0.001297 0.175 Uiso 1 1 d R U . . .
C34 C 0.4404(3) 0.1096(3) 0.1498(3) 0.148(3) Uani 1 1 d . . . . .
H34A H 0.442904 0.082582 0.119360 0.221 Uiso 1 1 d R U . A .
H34B H 0.420154 0.092422 0.181460 0.221 Uiso 1 1 d R U . . .
H34C H 0.480604 0.121042 0.160730 0.221 Uiso 1 1 d R U . . .
C35 C 0.6027(3) 0.0758(3) 0.2938(3) 0.130(3) Uani 1 1 d . . . . .
H35A H 0.624220 0.092645 0.324853 0.195 Uiso 1 1 calc R U . . .
H35B H 0.630180 0.069821 0.262763 0.195 Uiso 1 1 calc R U . . .
H35C H 0.585874 0.039842 0.305360 0.195 Uiso 1 1 calc R U . . .
C36 C 0.4269(3) 0.0687(3) 0.3071(2) 0.109(2) Uani 1 1 d . . . . .
H36A H 0.398844 0.098134 0.296615 0.164 Uiso 1 1 calc R U . . .
H36B H 0.405499 0.038673 0.326250 0.164 Uiso 1 1 calc R U . . .
H36C H 0.446085 0.053680 0.273797 0.164 Uiso 1 1 calc R U . . .
C37 C 0.3236(2) 0.0576(2) 0.72782(19) 0.0803(18) Uani 1 1 d . . . . .
H37A H 0.357298 0.078585 0.712536 0.120 Uiso 1 1 calc R U . . .
H37B H 0.337877 0.032451 0.756990 0.120 Uiso 1 1 calc R U . . .
H37C H 0.294466 0.083676 0.743453 0.120 Uiso 1 1 calc R U . . .
C38 C 0.1617(2) 0.0474(2) 0.6853(2) 0.0858(19) Uani 1 1 d . . . . .
H38A H 0.151876 0.017817 0.658849 0.129 Uiso 1 1 calc R U . . .
H38B H 0.125676 0.068716 0.694247 0.129 Uiso 1 1 calc R U . . .
H38C H 0.177828 0.030768 0.719270 0.129 Uiso 1 1 calc R U . . .
C39 C 0.2901(4) -0.0892(3) 0.3494(2) 0.153(3) Uani 1 1 d . . . . .
H39A H 0.271576 -0.122965 0.334206 0.230 Uiso 1 1 calc R U . . .
H39B H 0.314396 -0.071315 0.320632 0.230 Uiso 1 1 calc R U . . .
H39C H 0.259082 -0.063287 0.361704 0.230 Uiso 1 1 calc R U . . .
C40 C 0.2790(3) -0.2219(2) 0.4280(2) 0.109(3) Uani 1 1 d . . . . .
H40A H 0.302202 -0.217185 0.393853 0.164 Uiso 1 1 calc R U . . .
H40B H 0.247317 -0.249264 0.421741 0.164 Uiso 1 1 calc R U . . .
H40C H 0.305231 -0.234981 0.457721 0.164 Uiso 1 1 calc R U . . .
C41 C 0.4662(4) 0.4862(2) 0.3205(2) 0.132(3) Uani 1 1 d . . . . .
H41A H 0.432921 0.485406 0.346799 0.198 Uiso 1 1 calc R U . . .
H41B H 0.462228 0.518926 0.296313 0.198 Uiso 1 1 calc R U . . .
H41C H 0.503846 0.488462 0.340872 0.198 Uiso 1 1 calc R U . . .
C42 C 0.3804(4) 0.3416(4) 0.3749(3) 0.236(3) Uani 1 1 d . . . . .
H42C H 0.403753 0.333576 0.408263 0.353 Uiso 1 1 calc R U . . .
H42A H 0.375207 0.307122 0.353452 0.353 Uiso 1 1 calc R U . . .
H42B H 0.341300 0.356229 0.385523 0.353 Uiso 1 1 calc R U . . .
C43 C 0.1141(3) 0.1164(4) 0.4057(4) 0.228(4) Uani 1 1 d . . . . .
H43A H 0.124323 0.136531 0.439813 0.342 Uiso 1 1 d R U . C .
H43B H 0.074713 0.099301 0.409753 0.342 Uiso 1 1 d R U . . .
H43C H 0.113603 0.142621 0.374523 0.342 Uiso 1 1 d R U . . .
C44 C 0.2489(4) 0.0624(3) 0.3101(3) 0.185(4) Uani 1 1 d . . . . .
H44A H 0.207528 0.056953 0.298284 0.278 Uiso 1 1 d R U . C .
H44B H 0.274678 0.035933 0.290464 0.278 Uiso 1 1 d R U . . .
H44C H 0.261358 0.100653 0.301424 0.278 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.999(3) . ?
Cu1 O1 2.007(3) . ?
Cu1 N1 2.010(3) . ?
Cu1 N2 2.023(3) . ?
Cu1 O2 2.046(3) . ?
P1 O9' 1.342(14) . ?
P1 O2 1.453(3) . ?
P1 O9 1.495(4) . ?
P1 O10' 1.52(2) . ?
P1 O8 1.556(4) . ?
P1 O10 1.584(4) . ?
P1 O8' 1.772(18) . ?
N1 C1 1.317(5) . ?
N1 C5 1.327(5) . ?
O1 P5 1.477(3) . ?
C1 C2 1.382(5) . ?
C1 H1 0.9400 . ?
P2 O12 1.454(4) . ?
P2 O3 1.459(4) . ?
P2 O13 1.575(4) . ?
P2 O11 1.619(4) . ?
Cu2 O6 1.967(3) . ?
Cu2 N4 2.012(3) . ?
Cu2 N3 2.021(3) . ?
Cu2 O7 2.050(3) . ?
Cu2 O5 2.054(3) . ?
N2 C6 1.331(5) . ?
N2 C10 1.339(5) . ?
C2 C3 1.375(5) . ?
C2 H2 0.9400 . ?
P3 O15 1.471(3) . ?
P3 O5 1.490(3) . ?
P3 O14 1.587(3) . ?
P3 O16 1.602(3) . ?
N3 C15 1.332(5) . ?
N3 C11 1.337(5) . ?
C3 C4 1.383(5) . ?
C3 C8 1.493(5) 6_656 ?
P4 O18 1.471(3) . ?
P4 O6 1.471(3) . ?
P4 O19 1.574(4) . ?
P4 O17 1.579(3) . ?
N4 C16 1.321(5) . ?
N4 C20 1.329(5) . ?
C4 C5 1.375(5) . ?
C4 H4 0.9400 . ?
P5 O20 1.461(4) . ?
P5 O22 1.564(4) . ?
P5 O21 1.614(4) . ?
C5 H5 0.9400 . ?
N5 C23 1.340(6) . ?
N5 C21 1.340(6) . ?
N5 C24 1.465(7) . ?
P6 O24 1.362(5) . ?
P6 O7 1.472(3) . ?
P6 O23' 1.494(12) . ?
P6 O25 1.539(5) . ?
P6 O25' 1.625(15) . ?
P6 O24' 1.664(15) . ?
P6 O23 1.689(6) . ?
C6 C7 1.366(5) . ?
C6 H6 0.9400 . ?
N6 C21 1.304(7) . ?
N6 C22 1.356(7) . ?
N6 C26 1.497(7) . ?
C7 C8 1.393(5) . ?
C7 H7 0.9400 . ?
N7 C29 1.302(7) . ?
N7 C27 1.403(7) . ?
N7 C30 1.501(8) . ?
C8 C9 1.402(5) . ?
N8 C29 1.313(6) . ?
N8 C28 1.360(7) . ?
N8 C31 1.491(8) . ?
O8 C33 1.436(7) . ?
O8' C33 1.722(19) . ?
C9 C10 1.379(5) . ?
C9 H9 0.9400 . ?
O10 C34 1.382(8) . ?
O10' C34 1.38(2) . ?
O10' H34C 1.0389 . ?
C10 H10 0.9400 . ?
O11 C35 1.387(7) . ?
C11 C12 1.376(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.400(5) . ?
C12 H12 0.9400 . ?
O13 C36 1.433(6) . ?
C13 C14 1.392(5) . ?
C13 C13 1.493(7) 5_556 ?
O14 C37 1.433(5) . ?
C14 C15 1.366(5) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
O16 C38 1.459(6) . ?
C16 C17 1.377(5) . ?
C16 H16 0.9400 . ?
O17 C40 1.434(6) . ?
C17 C18 1.375(5) . ?
C17 H17 0.9400 . ?
C18 C19 1.389(5) . ?
C18 C18 1.480(7) 5_656 ?
O19 C39 1.436(7) . ?
C19 C20 1.380(5) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
O21 C41 1.426(6) . ?
C21 H21 0.9400 . ?
O22 C42 1.200(8) . ?
C22 C23 1.348(7) . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?
O23 C43 1.582(10) . ?
O23' C43 1.508(13) . ?
C24 C25 1.488(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
O24' O25' 0.70(2) . ?
O25 C44 1.387(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 C28 1.315(8) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C29 H29 0.9400 . ?
C30 H30C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.398(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9702 . ?
C33 H33B 0.9702 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9699 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9703 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9701 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9699 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9701 . ?
C44 H44C 0.9699 . ?

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
O3 Cu1 O1 133.45(16) . . ?
O3 Cu1 N1 92.06(13) . . ?
O1 Cu1 N1 90.31(12) . . ?
O3 Cu1 N2 89.54(13) . . ?
O1 Cu1 N2 87.98(12) . . ?
N1 Cu1 N2 178.20(12) . . ?
O3 Cu1 O2 109.24(16) . . ?
O1 Cu1 O2 117.29(15) . . ?
N1 Cu1 O2 88.85(12) . . ?
N2 Cu1 O2 91.40(12) . . ?
O9' P1 O2 133.1(6) . . ?
O2 P1 O9 114.4(2) . . ?
O9' P1 O10' 119.2(10) . . ?
O2 P1 O10' 87.7(8) . . ?
O2 P1 O8 108.1(2) . . ?
O9 P1 O8 110.8(2) . . ?
O2 P1 O10 117.5(2) . . ?
O9 P1 O10 101.1(2) . . ?
O8 P1 O10 104.5(2) . . ?
O9' P1 O8' 117.6(8) . . ?
O2 P1 O8' 96.2(6) . . ?
O10' P1 O8' 93.3(10) . . ?
C1 N1 C5 116.0(3) . . ?
C1 N1 Cu1 123.2(3) . . ?
C5 N1 Cu1 120.8(3) . . ?
P5 O1 Cu1 148.5(2) . . ?
N1 C1 C2 124.0(4) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
P1 O2 Cu1 145.9(2) . . ?
O12 P2 O3 122.9(3) . . ?
O12 P2 O13 107.1(2) . . ?
O3 P2 O13 108.7(2) . . ?
O12 P2 O11 110.6(2) . . ?
O3 P2 O11 102.4(2) . . ?
O13 P2 O11 103.6(2) . . ?
O6 Cu2 N4 89.58(12) . . ?
O6 Cu2 N3 89.19(12) . . ?
N4 Cu2 N3 178.77(13) . . ?
O6 Cu2 O7 122.66(14) . . ?
N4 Cu2 O7 92.50(12) . . ?
N3 Cu2 O7 88.25(12) . . ?
O6 Cu2 O5 125.45(13) . . ?
N4 Cu2 O5 91.26(11) . . ?
N3 Cu2 O5 89.36(11) . . ?
O7 Cu2 O5 111.79(12) . . ?
C6 N2 C10 117.7(3) . . ?
C6 N2 Cu1 119.0(2) . . ?
C10 N2 Cu1 123.2(2) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
P2 O3 Cu1 147.8(2) . . ?
O15 P3 O5 121.17(17) . . ?
O15 P3 O14 111.76(17) . . ?
O5 P3 O14 103.94(16) . . ?
O15 P3 O16 105.79(17) . . ?
O5 P3 O16 109.42(16) . . ?
O14 P3 O16 103.44(16) . . ?
C15 N3 C11 116.6(3) . . ?
C15 N3 Cu2 123.3(3) . . ?
C11 N3 Cu2 119.8(2) . . ?
C2 C3 C4 117.1(4) . . ?
C2 C3 C8 121.5(3) . 6_656 ?
C4 C3 C8 121.4(3) . 6_656 ?
O18 P4 O6 119.5(2) . . ?
O18 P4 O19 104.0(2) . . ?
O6 P4 O19 111.7(2) . . ?
O18 P4 O17 110.7(2) . . ?
O6 P4 O17 103.61(18) . . ?
O19 P4 O17 106.8(2) . . ?
C16 N4 C20 117.0(3) . . ?
C16 N4 Cu2 121.7(3) . . ?
C20 N4 Cu2 121.0(3) . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
P3 O5 Cu2 136.09(17) . . ?
O20 P5 O1 120.3(2) . . ?
O20 P5 O22 111.1(3) . . ?
O1 P5 O22 110.2(2) . . ?
O20 P5 O21 111.4(2) . . ?
O1 P5 O21 103.1(2) . . ?
O22 P5 O21 98.4(3) . . ?
N1 C5 C4 124.6(4) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
C23 N5 C21 108.0(4) . . ?
C23 N5 C24 126.1(5) . . ?
C21 N5 C24 125.9(5) . . ?
P4 O6 Cu2 142.51(19) . . ?
O24 P6 O7 124.2(3) . . ?
O7 P6 O23' 119.1(4) . . ?
O24 P6 O25 122.0(3) . . ?
O7 P6 O25 108.9(2) . . ?
O7 P6 O25' 111.8(5) . . ?
O23' P6 O25' 114.3(7) . . ?
O7 P6 O24' 103.9(5) . . ?
O23' P6 O24' 102.0(7) . . ?
O25' P6 O24' 24.5(7) . . ?
O24 P6 O23 103.5(4) . . ?
O7 P6 O23 103.9(3) . . ?
O25 P6 O23 83.1(3) . . ?
N2 C6 C7 123.6(4) . . ?
N2 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C21 N6 C22 109.4(5) . . ?
C21 N6 C26 121.9(5) . . ?
C22 N6 C26 128.7(5) . . ?
P6 O7 Cu2 138.6(2) . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C29 N7 C27 106.9(5) . . ?
C29 N7 C30 126.3(5) . . ?
C27 N7 C30 126.7(5) . . ?
C7 C8 C9 116.8(3) . . ?
C7 C8 C3 121.7(3) . 6_556 ?
C9 C8 C3 121.4(3) . 6_556 ?
C29 N8 C28 107.2(5) . . ?
C29 N8 C31 124.9(5) . . ?
C28 N8 C31 127.3(5) . . ?
C33 O8 P1 119.7(4) . . ?
C33 O8' P1 95.6(9) . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C34 O10 P1 118.0(4) . . ?
C34 O10' P1 122.3(15) . . ?
C34 O10' H34C 44.5 . . ?
P1 O10' H34C 155.9 . . ?
N2 C10 C9 122.6(4) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C35 O11 P2 119.0(4) . . ?
N3 C11 C12 124.1(4) . . ?
N3 C11 H11 117.9 . . ?
C12 C11 H11 117.9 . . ?
C11 C12 C13 119.0(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C36 O13 P2 121.5(3) . . ?
C14 C13 C12 116.4(3) . . ?
C14 C13 C13 121.6(4) . 5_556 ?
C12 C13 C13 122.0(4) . 5_556 ?
C37 O14 P3 118.1(3) . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N3 C15 C14 123.6(4) . . ?
N3 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C38 O16 P3 118.8(3) . . ?
N4 C16 C17 123.6(4) . . ?
N4 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C40 O17 P4 118.9(4) . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 115.9(3) . . ?
C17 C18 C18 123.3(4) . 5_656 ?
C19 C18 C18 120.9(4) . 5_656 ?
C39 O19 P4 117.4(4) . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N4 C20 C19 122.8(4) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C41 O21 P5 117.3(3) . . ?
N6 C21 N5 108.3(5) . . ?
N6 C21 H21 125.9 . . ?
N5 C21 H21 125.9 . . ?
C42 O22 P5 132.5(6) . . ?
C23 C22 N6 106.3(5) . . ?
C23 C22 H22 126.8 . . ?
N6 C22 H22 126.8 . . ?
N5 C23 C22 108.0(5) . . ?
N5 C23 H23 126.0 . . ?
C22 C23 H23 126.0 . . ?
C43 O23 P6 106.9(5) . . ?
P6 O23' C43 122.2(8) . . ?
N5 C24 C25 113.8(5) . . ?
N5 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
N5 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
O25' O24' P6 74.6(19) . . ?
C44 O25 P6 121.1(5) . . ?
O24' O25' P6 80.9(19) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N7 106.4(5) . . ?
C28 C27 H27 126.8 . . ?
N7 C27 H27 126.8 . . ?
C27 C28 N8 108.8(5) . . ?
C27 C28 H28 125.6 . . ?
N8 C28 H28 125.6 . . ?
N7 C29 N8 110.7(5) . . ?
N7 C29 H29 124.7 . . ?
N8 C29 H29 124.7 . . ?
N7 C30 H30C 109.5 . . ?
N7 C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C32 C31 N8 128.5(8) . . ?
C32 C31 H31A 105.2 . . ?
N8 C31 H31A 105.2 . . ?
C32 C31 H31B 105.2 . . ?
N8 C31 H31B 105.2 . . ?
H31A C31 H31B 105.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C33 H33A 109.7 . . ?
O8' C33 H33A 132.9 . . ?
O8 C33 H33B 109.4 . . ?
O8' C33 H33B 106.4 . . ?
H33A C33 H33B 109.5 . . ?
O8 C33 H33C 109.3 . . ?
O8' C33 H33C 85.6 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O10 C34 H34A 109.3 . . ?
O10' C34 H34A 108.9 . . ?
O10 C34 H34B 110.0 . . ?
O10' C34 H34B 140.7 . . ?
H34A C34 H34B 109.5 . . ?
O10 C34 H34C 109.1 . . ?
O10' C34 H34C 48.6 . . ?
H34A C34 H34C 109.4 . . ?
H34B C34 H34C 109.5 . . ?
O11 C35 H35A 109.5 . . ?
O11 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O11 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O13 C36 H36A 109.5 . . ?
O13 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O13 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O14 C37 H37A 109.5 . . ?
O14 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O14 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O16 C38 H38A 109.5 . . ?
O16 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O16 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O19 C39 H39A 109.5 . . ?
O19 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O19 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O17 C40 H40A 109.5 . . ?
O17 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O17 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O21 C41 H41A 109.5 . . ?
O21 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O21 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O22 C42 H42C 109.5 . . ?
O22 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
O22 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O23' C43 H43A 73.1 . . ?
O23 C43 H43A 109.9 . . ?
O23' C43 H43B 173.2 . . ?
O23 C43 H43B 110.0 . . ?
H43A C43 H43B 109.5 . . ?
O23' C43 H43C 74.9 . . ?
O23 C43 H43C 108.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O25 C44 H44A 109.7 . . ?
O25 C44 H44B 109.4 . . ?
H44A C44 H44B 109.5 . . ?
O25 C44 H44C 109.3 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_refine_diff_density_max         0.867
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.088


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_exptl_crystal_preparation       ', ion conductivity'
