# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_tr08113
_database_code_depnum_ccdc_archive 'CCDC 1897864'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H28 Cu N4 O15 P4, 8(H2 O)'
_chemical_formula_sum            ' C14 H44 Cu N4 O23 P4'
_chemical_formula_weight         823.95

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.958(3)
_cell_length_b                   9.582(3)
_cell_length_c                   11.270(4)
_cell_angle_alpha                92.09(3)
_cell_angle_beta                 90.88(3)
_cell_angle_gamma                114.23(3)
_cell_volume                     782.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4907
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      36.68

_exptl_crystal_description       plate
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             429
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.001
_shelx_estimated_absorpt_T_min   0.656
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Kuma KM4-CCD, Sapphire2, large Be window'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 8.3359
_diffrn_reflns_number            7976
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.885
_diffrn_reflns_theta_max         36.765
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.535
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.535
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.535
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5747
_reflns_number_gt                5527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.535
_reflns_Friedel_fraction_full    0.996

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0833P)²+0.1082P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.197(18)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5747
_refine_ls_number_parameters     426
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.38891(8) 0.62868(8) 0.58198(6) 0.01271(16) Uani 1 1 d . . . . .
P1A P 0.53021(17) 0.97348(16) 0.53539(11) 0.0103(3) Uani 1 1 d . . . . .
P2A P 0.29242(19) 0.76570(17) 0.33944(12) 0.0116(3) Uani 1 1 d . . . . .
O1A O 0.3611(5) 0.9941(5) 0.5718(3) 0.0149(8) Uani 1 1 d . . . . .
O2A O 0.5604(5) 0.8428(5) 0.5882(4) 0.0156(8) Uani 1 1 d . . . . .
O3A O 0.7036(5) 1.1266(5) 0.5651(3) 0.0139(8) Uani 1 1 d . . . . .
H3A H 0.7995 1.1105 0.5608 0.021 Uiso 1 1 calc R U . . .
O4A O 0.1362(5) 0.8097(5) 0.3170(3) 0.0143(8) Uani 1 1 d . . . . .
O5A O 0.2639(5) 0.6574(5) 0.4404(4) 0.0150(8) Uani 1 1 d . . . . .
O6A O 0.3221(6) 0.6866(5) 0.2222(4) 0.0151(8) Uani 1 1 d . . . . .
H6A H 0.2927 0.5932 0.2325 0.023 Uiso 1 1 calc R U . . .
O7A O 0.6493(5) 0.8806(5) 0.3358(3) 0.0140(8) Uani 1 1 d . . . . .
H7A H 0.7281 0.8979 0.3911 0.021 Uiso 1 1 calc R U . . .
N1A N 0.7312(6) 1.1877(6) 0.3067(4) 0.0136(9) Uani 1 1 d . . . . .
N2A N 0.9792(7) 1.3871(6) 0.3612(4) 0.0180(10) Uani 1 1 d . . . . .
H2A H 1.0520 1.4761 0.3953 0.022 Uiso 1 1 calc R U . . .
C1A C 0.5149(7) 0.9362(7) 0.3718(5) 0.0124(10) Uani 1 1 d . . . . .
C2A C 0.5351(7) 1.0750(7) 0.2945(5) 0.0132(10) Uani 1 1 d . . . . .
C3A C 0.4948(8) 1.0288(8) 0.1614(5) 0.0175(11) Uani 1 1 d . . . . .
H3AA H 0.5277 1.1211 0.1158 0.026 Uiso 1 1 calc R U . . .
H3AB H 0.3633 0.9633 0.1481 0.026 Uiso 1 1 calc R U . . .
H3AC H 0.5676 0.9727 0.1354 0.026 Uiso 1 1 calc R U . . .
C4A C 0.4123(8) 1.1554(7) 0.3325(5) 0.0168(11) Uani 1 1 d . . . . .
H4AA H 0.4292 1.2387 0.2796 0.025 Uiso 1 1 calc R U . . .
H4AB H 0.4460 1.1974 0.4143 0.025 Uiso 1 1 calc R U . . .
H4AC H 0.2830 1.0816 0.3280 0.025 Uiso 1 1 calc R U . . .
C21A C 0.7973(8) 1.3214(7) 0.3682(5) 0.0145(10) Uani 1 1 d . . . . .
H21A H 0.7252 1.3633 0.4107 0.017 Uiso 1 1 calc R U . . .
C41A C 1.0364(8) 1.2945(8) 0.2924(6) 0.0220(13) Uani 1 1 d . . . . .
H41A H 1.1596 1.3137 0.2734 0.026 Uiso 1 1 calc R U . . .
C51A C 0.8806(8) 1.1692(7) 0.2568(5) 0.0199(12) Uani 1 1 d . . . . .
H51A H 0.8750 1.0850 0.2072 0.024 Uiso 1 1 calc R U . . .
P1B P 0.19656(18) 0.28441(16) 0.64353(12) 0.0107(3) Uani 1 1 d . . . . .
P2B P 0.44924(18) 0.50055(16) 0.83787(12) 0.0113(3) Uani 1 1 d . . . . .
O1B O 0.0270(5) 0.1403(5) 0.6167(4) 0.0138(8) Uani 1 1 d . . . . .
O2B O 0.1993(5) 0.4223(5) 0.5815(3) 0.0127(8) Uani 1 1 d . . . . .
O3B O 0.3752(5) 0.2619(5) 0.6176(4) 0.0144(8) Uani 1 1 d . . . . .
H3B H 0.3478 0.1697 0.5977 0.022 Uiso 1 1 calc R U . . .
O4B O 0.5949(5) 0.4440(5) 0.8608(4) 0.0149(8) Uani 1 1 d . . . . .
O5B O 0.4883(5) 0.6091(5) 0.7377(3) 0.0146(8) Uani 1 1 d . . . . .
O6B O 0.4264(6) 0.5862(5) 0.9538(3) 0.0157(8) Uani 1 1 d . . . . .
H6B H 0.3663 0.6378 0.9373 0.024 Uiso 1 1 calc R U . . .
O7B O 0.0903(5) 0.4111(5) 0.8289(4) 0.0147(8) Uani 1 1 d . . . . .
H7B H 0.0657 0.4438 0.7658 0.022 Uiso 1 1 calc R U . . .
N1B N -0.0276(6) 0.1005(6) 0.8734(4) 0.0129(9) Uani 1 1 d . . . . .
N2B N -0.2757(6) -0.0969(6) 0.8241(4) 0.0154(9) Uani 1 1 d . . . . .
H2B H -0.3505 -0.1888 0.7959 0.019 Uiso 1 1 calc R U . . .
C1B C 0.2173(7) 0.3420(7) 0.8053(5) 0.0111(10) Uani 1 1 d . . . . .
C2B C 0.1719(7) 0.2070(7) 0.8903(5) 0.0132(10) Uani 1 1 d . . . . .
C3B C 0.1986(8) 0.2629(7) 1.0197(5) 0.0157(11) Uani 1 1 d . . . . .
H3BA H 0.1355 0.3307 1.0335 0.024 Uiso 1 1 calc R U . . .
H3BB H 0.3305 0.3192 1.0391 0.024 Uiso 1 1 calc R U . . .
H3BC H 0.1470 0.1749 1.0702 0.024 Uiso 1 1 calc R U . . .
C4B C 0.2862(8) 0.1147(7) 0.8679(5) 0.0162(11) Uani 1 1 d . . . . .
H4BA H 0.2491 0.0298 0.9216 0.024 Uiso 1 1 calc R U . . .
H4BB H 0.4171 0.1811 0.8823 0.024 Uiso 1 1 calc R U . . .
H4BC H 0.2658 0.0740 0.7854 0.024 Uiso 1 1 calc R U . . .
C21B C -0.0955(8) -0.0411(7) 0.8224(5) 0.0156(11) Uani 1 1 d . . . . .
H21B H -0.0250 -0.0922 0.7906 0.019 Uiso 1 1 calc R U . . .
C41B C -0.3317(8) 0.0079(8) 0.8758(5) 0.0198(12) Uani 1 1 d . . . . .
H41B H -0.4552 -0.0050 0.8872 0.024 Uiso 1 1 calc R U . . .
C51B C -0.1770(7) 0.1332(7) 0.9074(5) 0.0158(11) Uani 1 1 d . . . . .
H51B H -0.1706 0.2256 0.9453 0.019 Uiso 1 1 calc R U . . .
O1W O 0.6386(5) 0.5777(5) 0.4967(4) 0.0178(8) Uani 1 1 d D . . . .
H1W H 0.6080 0.5219 0.4339 0.027 Uiso 1 1 d DR U . . .
H2W H 0.6564 0.5297 0.5529 0.027 Uiso 1 1 d DR U . . .
O2W O 0.5001(6) 0.5137(6) 0.2552(4) 0.0217(9) Uani 1 1 d D . . . .
H3W H 0.5554 0.6067 0.2767 0.032 Uiso 1 1 d DR U . . .
H4W H 0.5599 0.4895 0.2037 0.032 Uiso 1 1 d DR U . . .
O3W O 0.8059(6) 0.4426(6) 0.6720(4) 0.0239(10) Uani 1 1 d D . . . .
H5W H 0.7248 0.4459 0.7174 0.036 Uiso 1 1 d DR U . . .
H6W H 0.7656 0.3595 0.6313 0.036 Uiso 1 1 d DR U . . .
O4W O 0.7246(7) 0.8117(6) 0.0962(4) 0.0290(11) Uani 1 1 d D . . . .
H7W H 0.6785 0.8065 0.1633 0.043 Uiso 1 1 d DR U . . .
H8W H 0.6418 0.7653 0.0440 0.043 Uiso 1 1 d DR U . . .
O5W O 0.7143(7) 0.4345(6) 0.0931(4) 0.0265(10) Uani 1 1 d D . . . .
H9W H 0.8260 0.4956 0.0932 0.040 Uiso 1 1 d DR U . . .
H10W H 0.6653 0.4255 0.0250 0.040 Uiso 1 1 d DR U . . .
O6W O 0.2567(6) 0.7550(5) 0.9262(4) 0.0203(9) Uani 1 1 d D . . . .
H11W H 0.1811 0.7584 0.9763 0.030 Uiso 1 1 d DR U . . .
H12W H 0.2082 0.7376 0.8574 0.030 Uiso 1 1 d DR U . . .
O7W O 0.1123(7) 0.7392(6) 0.6979(4) 0.0299(11) Uani 1 1 d D . . . .
H13W H 0.1591 0.7943 0.6405 0.045 Uiso 1 1 d DR U . . .
H14W H 0.0359 0.6521 0.6732 0.045 Uiso 1 1 d DR U . . .
O8W O -0.0814(6) 0.8660(5) 0.4759(4) 0.0186(9) Uani 1 1 d D . . . .
H15W H -0.0349 0.9502 0.5148 0.028 Uiso 1 1 d DR U . . .
H16W H 0.0001 0.8499 0.4387 0.028 Uiso 1 1 d DR U . . .
O9W O 0.0052(7) 0.7251(7) 0.0875(4) 0.0332(12) Uani 1 1 d D . . . .
H17W H -0.0299 0.7961 0.0807 0.050 Uiso 1 1 d DR U . . .
H18W H 0.0255 0.7150 0.1593 0.050 Uiso 1 1 d DR 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 O2B 1.933(4) . ?
Cu1 O2A 1.941(5) . ?
Cu1 O5A 1.955(4) . ?
Cu1 O5B 1.961(4) . ?
Cu1 O1W 2.435(4) . ?
P1A O1A 1.500(4) . ?
P1A O2A 1.508(5) . ?
P1A O3A 1.568(4) . ?
P1A C1A 1.858(6) . ?
P2A O4A 1.489(4) . ?
P2A O5A 1.524(4) . ?
P2A O6A 1.568(4) . ?
P2A C1A 1.871(6) . ?
O3A H3A 0.8400 . ?
O6A H6A 0.8400 . ?
O7A C1A 1.434(6) . ?
O7A H7A 0.8400 . ?
N1A C21A 1.330(7) . ?
N1A C51A 1.395(7) . ?
N1A C2A 1.490(7) . ?
N2A C21A 1.326(7) . ?
N2A C41A 1.374(7) . ?
N2A H2A 0.8800 . ?
C1A C2A 1.571(8) . ?
C2A C4A 1.529(7) . ?
C2A C3A 1.540(8) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C21A H21A 0.9500 . ?
C41A C51A 1.367(9) . ?
C41A H41A 0.9500 . ?
C51A H51A 0.9500 . ?
P1B O1B 1.499(4) . ?
P1B O2B 1.510(4) . ?
P1B O3B 1.553(4) . ?
P1B C1B 1.871(5) . ?
P2B O4B 1.490(4) . ?
P2B O5B 1.511(5) . ?
P2B O6B 1.570(4) . ?
P2B C1B 1.867(6) . ?
O3B H3B 0.8400 . ?
O6B H6B 0.8400 . ?
O7B C1B 1.441(6) . ?
O7B H7B 0.8400 . ?
N1B C21B 1.339(8) . ?
N1B C51B 1.403(6) . ?
N1B C2B 1.498(7) . ?
N2B C21B 1.310(7) . ?
N2B C41B 1.371(7) . ?
N2B H2B 0.8800 . ?
C1B C2B 1.561(8) . ?
C2B C3B 1.516(7) . ?
C2B C4B 1.524(7) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C21B H21B 0.9500 . ?
C41B C51B 1.352(9) . ?
C41B H41B 0.9500 . ?
C51B H51B 0.9500 . ?
O1W H1W 0.8397 . ?
O1W H2W 0.8398 . ?
O2W H3W 0.8405 . ?
O2W H4W 0.8403 . ?
O3W H5W 0.8399 . ?
O3W H6W 0.8400 . ?
O4W H7W 0.8402 . ?
O4W H8W 0.8402 . ?
O5W H9W 0.8404 . ?
O5W H10W 0.8403 . ?
O6W H11W 0.8402 . ?
O6W H12W 0.8402 . ?
O7W H13W 0.8400 . ?
O7W H14W 0.8399 . ?
O8W H15W 0.8399 . ?
O8W H16W 0.8402 . ?
O9W H17W 0.8404 . ?
O9W H18W 0.8402 . ?

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
O2B Cu1 O2A 174.12(16) . . ?
O2B Cu1 O5A 87.33(18) . . ?
O2A Cu1 O5A 91.02(18) . . ?
O2B Cu1 O5B 92.09(18) . . ?
O2A Cu1 O5B 88.69(19) . . ?
O5A Cu1 O5B 171.26(16) . . ?
O2B Cu1 O1W 99.89(15) . . ?
O2A Cu1 O1W 85.97(15) . . ?
O5A Cu1 O1W 101.94(15) . . ?
O5B Cu1 O1W 86.76(15) . . ?
O1A P1A O2A 116.6(2) . . ?
O1A P1A O3A 108.8(2) . . ?
O2A P1A O3A 109.1(2) . . ?
O1A P1A C1A 108.2(2) . . ?
O2A P1A C1A 106.1(2) . . ?
O3A P1A C1A 107.8(2) . . ?
O4A P2A O5A 114.5(2) . . ?
O4A P2A O6A 107.9(2) . . ?
O5A P2A O6A 108.7(2) . . ?
O4A P2A C1A 112.2(2) . . ?
O5A P2A C1A 107.6(3) . . ?
O6A P2A C1A 105.5(2) . . ?
P1A O2A Cu1 126.8(2) . . ?
P1A O3A H3A 109.5 . . ?
P2A O5A Cu1 141.6(3) . . ?
P2A O6A H6A 109.5 . . ?
C1A O7A H7A 109.5 . . ?
C21A N1A C51A 107.4(5) . . ?
C21A N1A C2A 127.0(4) . . ?
C51A N1A C2A 125.5(5) . . ?
C21A N2A C41A 109.4(5) . . ?
C21A N2A H2A 125.3 . . ?
C41A N2A H2A 125.3 . . ?
O7A C1A C2A 108.5(4) . . ?
O7A C1A P1A 110.4(4) . . ?
C2A C1A P1A 116.1(4) . . ?
O7A C1A P2A 102.5(4) . . ?
C2A C1A P2A 112.5(4) . . ?
P1A C1A P2A 106.1(3) . . ?
N1A C2A C4A 108.5(5) . . ?
N1A C2A C3A 106.7(4) . . ?
C4A C2A C3A 107.7(5) . . ?
N1A C2A C1A 107.2(4) . . ?
C4A C2A C1A 113.7(4) . . ?
C3A C2A C1A 112.6(5) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C4A H4AA 109.5 . . ?
C2A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C2A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N2A C21A N1A 109.5(5) . . ?
N2A C21A H21A 125.3 . . ?
N1A C21A H21A 125.3 . . ?
C51A C41A N2A 106.3(5) . . ?
C51A C41A H41A 126.9 . . ?
N2A C41A H41A 126.9 . . ?
C41A C51A N1A 107.4(5) . . ?
C41A C51A H51A 126.3 . . ?
N1A C51A H51A 126.3 . . ?
O1B P1B O2B 114.4(2) . . ?
O1B P1B O3B 111.7(2) . . ?
O2B P1B O3B 109.8(2) . . ?
O1B P1B C1B 110.9(2) . . ?
O2B P1B C1B 104.5(2) . . ?
O3B P1B C1B 104.8(2) . . ?
O4B P2B O5B 114.5(2) . . ?
O4B P2B O6B 108.8(2) . . ?
O5B P2B O6B 107.9(2) . . ?
O4B P2B C1B 112.8(3) . . ?
O5B P2B C1B 107.3(3) . . ?
O6B P2B C1B 105.1(2) . . ?
P1B O2B Cu1 129.9(2) . . ?
P1B O3B H3B 109.5 . . ?
P2B O5B Cu1 141.3(3) . . ?
P2B O6B H6B 109.5 . . ?
C1B O7B H7B 109.5 . . ?
C21B N1B C51B 107.9(5) . . ?
C21B N1B C2B 126.5(4) . . ?
C51B N1B C2B 125.6(5) . . ?
C21B N2B C41B 110.5(5) . . ?
C21B N2B H2B 124.7 . . ?
C41B N2B H2B 124.7 . . ?
O7B C1B C2B 107.3(4) . . ?
O7B C1B P2B 104.2(4) . . ?
C2B C1B P2B 113.0(4) . . ?
O7B C1B P1B 108.3(3) . . ?
C2B C1B P1B 114.6(4) . . ?
P2B C1B P1B 108.9(3) . . ?
N1B C2B C3B 106.1(4) . . ?
N1B C2B C4B 108.1(5) . . ?
C3B C2B C4B 108.6(4) . . ?
N1B C2B C1B 109.1(4) . . ?
C3B C2B C1B 111.7(5) . . ?
C4B C2B C1B 113.0(4) . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C2B C4B H4BA 109.5 . . ?
C2B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C2B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
N2B C21B N1B 108.2(5) . . ?
N2B C21B H21B 125.9 . . ?
N1B C21B H21B 125.9 . . ?
C51B C41B N2B 106.6(5) . . ?
C51B C41B H41B 126.7 . . ?
N2B C41B H41B 126.7 . . ?
C41B C51B N1B 106.7(5) . . ?
C41B C51B H51B 126.7 . . ?
N1B C51B H51B 126.7 . . ?
Cu1 O1W H1W 114.0 . . ?
Cu1 O1W H2W 97.8 . . ?
H1W O1W H2W 110.5 . . ?
H3W O2W H4W 110.5 . . ?
H5W O3W H6W 110.5 . . ?
H7W O4W H8W 110.4 . . ?
H9W O5W H10W 110.4 . . ?
H11W O6W H12W 110.4 . . ?
H13W O7W H14W 110.5 . . ?
H15W O8W H16W 110.4 . . ?
H17W O9W H18W 110.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A P1A O2A Cu1 54.9(4) . . . . ?
O3A P1A O2A Cu1 178.5(2) . . . . ?
C1A P1A O2A Cu1 -65.6(3) . . . . ?
O4A P2A O5A Cu1 -132.8(4) . . . . ?
O6A P2A O5A Cu1 106.5(4) . . . . ?
C1A P2A O5A Cu1 -7.3(4) . . . . ?
O1A P1A C1A O7A -166.5(4) . . . . ?
O2A P1A C1A O7A -40.7(4) . . . . ?
O3A P1A C1A O7A 76.0(4) . . . . ?
O1A P1A C1A C2A 69.6(4) . . . . ?
O2A P1A C1A C2A -164.7(4) . . . . ?
O3A P1A C1A C2A -47.9(4) . . . . ?
O1A P1A C1A P2A -56.2(3) . . . . ?
O2A P1A C1A P2A 69.6(3) . . . . ?
O3A P1A C1A P2A -173.7(2) . . . . ?
O4A P2A C1A O7A -154.1(3) . . . . ?
O5A P2A C1A O7A 79.1(4) . . . . ?
O6A P2A C1A O7A -36.8(4) . . . . ?
O4A P2A C1A C2A -37.8(4) . . . . ?
O5A P2A C1A C2A -164.6(3) . . . . ?
O6A P2A C1A C2A 79.5(4) . . . . ?
O4A P2A C1A P1A 90.1(3) . . . . ?
O5A P2A C1A P1A -36.7(3) . . . . ?
O6A P2A C1A P1A -152.6(2) . . . . ?
C21A N1A C2A C4A 16.7(7) . . . . ?
C51A N1A C2A C4A -164.9(5) . . . . ?
C21A N1A C2A C3A 132.6(6) . . . . ?
C51A N1A C2A C3A -49.0(7) . . . . ?
C21A N1A C2A C1A -106.5(6) . . . . ?
C51A N1A C2A C1A 71.8(6) . . . . ?
O7A C1A C2A N1A -54.2(5) . . . . ?
P1A C1A C2A N1A 70.7(4) . . . . ?
P2A C1A C2A N1A -166.9(3) . . . . ?
O7A C1A C2A C4A -174.2(5) . . . . ?
P1A C1A C2A C4A -49.3(6) . . . . ?
P2A C1A C2A C4A 73.1(5) . . . . ?
O7A C1A C2A C3A 62.9(6) . . . . ?
P1A C1A C2A C3A -172.2(4) . . . . ?
P2A C1A C2A C3A -49.8(5) . . . . ?
C41A N2A C21A N1A 0.2(7) . . . . ?
C51A N1A C21A N2A -0.7(6) . . . . ?
C2A N1A C21A N2A 177.9(5) . . . . ?
C21A N2A C41A C51A 0.4(7) . . . . ?
N2A C41A C51A N1A -0.8(7) . . . . ?
C21A N1A C51A C41A 1.0(7) . . . . ?
C2A N1A C51A C41A -177.6(6) . . . . ?
O1B P1B O2B Cu1 -177.0(2) . . . . ?
O3B P1B O2B Cu1 -50.5(3) . . . . ?
C1B P1B O2B Cu1 61.5(3) . . . . ?
O4B P2B O5B Cu1 118.5(4) . . . . ?
O6B P2B O5B Cu1 -120.2(4) . . . . ?
C1B P2B O5B Cu1 -7.4(4) . . . . ?
O4B P2B C1B O7B 159.7(3) . . . . ?
O5B P2B C1B O7B -73.3(4) . . . . ?
O6B P2B C1B O7B 41.3(4) . . . . ?
O4B P2B C1B C2B 43.6(4) . . . . ?
O5B P2B C1B C2B 170.5(3) . . . . ?
O6B P2B C1B C2B -74.8(4) . . . . ?
O4B P2B C1B P1B -84.9(3) . . . . ?
O5B P2B C1B P1B 42.0(3) . . . . ?
O6B P2B C1B P1B 156.7(3) . . . . ?
O1B P1B C1B O7B -77.2(4) . . . . ?
O2B P1B C1B O7B 46.6(4) . . . . ?
O3B P1B C1B O7B 162.1(4) . . . . ?
O1B P1B C1B C2B 42.6(4) . . . . ?
O2B P1B C1B C2B 166.3(3) . . . . ?
O3B P1B C1B C2B -78.2(4) . . . . ?
O1B P1B C1B P2B 170.2(2) . . . . ?
O2B P1B C1B P2B -66.1(3) . . . . ?
O3B P1B C1B P2B 49.4(3) . . . . ?
C21B N1B C2B C3B -130.1(6) . . . . ?
C51B N1B C2B C3B 50.8(7) . . . . ?
C21B N1B C2B C4B -13.8(8) . . . . ?
C51B N1B C2B C4B 167.1(5) . . . . ?
C21B N1B C2B C1B 109.4(6) . . . . ?
C51B N1B C2B C1B -69.6(6) . . . . ?
O7B C1B C2B N1B 55.0(5) . . . . ?
P2B C1B C2B N1B 169.3(3) . . . . ?
P1B C1B C2B N1B -65.2(4) . . . . ?
O7B C1B C2B C3B -61.9(5) . . . . ?
P2B C1B C2B C3B 52.4(5) . . . . ?
P1B C1B C2B C3B 177.8(3) . . . . ?
O7B C1B C2B C4B 175.3(5) . . . . ?
P2B C1B C2B C4B -70.5(5) . . . . ?
P1B C1B C2B C4B 55.0(5) . . . . ?
C41B N2B C21B N1B 0.5(7) . . . . ?
C51B N1B C21B N2B -0.5(6) . . . . ?
C2B N1B C21B N2B -179.7(5) . . . . ?
C21B N2B C41B C51B -0.3(7) . . . . ?
N2B C41B C51B N1B -0.1(6) . . . . ?
C21B N1B C51B C41B 0.4(6) . . . . ?
C2B N1B C51B C41B 179.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3A H3A O1B 0.84 1.81 2.579(5) 150.9 1_665
O7A H7A O8W 0.84 1.91 2.695(6) 154.4 1_655
N2A H2A O5A 0.88 1.90 2.755(7) 162.3 1_665
O3B H3B O1A 0.84 1.74 2.555(5) 162.2 1_545
O6B H6B O6W 0.84 1.69 2.520(6) 170.8 .
O7B H7B O3W 0.84 2.30 2.969(6) 136.5 1_455
N2B H2B O5B 0.88 1.92 2.795(7) 178.7 1_445
O1W H1W O2W 0.84 2.16 2.869(6) 141.5 .
O1W H2W O3W 0.84 2.18 2.979(6) 158.4 .
O2W H3W O7A 0.84 2.48 3.302(7) 167.2 .
O2W H4W O5W 0.84 1.97 2.806(6) 175.6 .
O3W H5W O4B 0.84 1.93 2.734(5) 160.3 .
O3W H6W O3A 0.84 2.18 2.993(6) 163.6 1_545
O4W H7W O7A 0.84 2.09 2.886(6) 157.1 .
O4W H8W O6B 0.84 2.08 2.880(7) 159.3 1_554
O5W H9W O9W 0.84 2.08 2.801(9) 144.0 1_655
O5W H10W O4B 0.84 1.96 2.789(6) 168.2 1_554
O6W H11W O9W 0.84 1.83 2.659(6) 168.6 1_556
O6W H12W O7W 0.84 1.95 2.775(7) 169.2 .
O7W H13W O1A 0.84 2.11 2.876(7) 150.7 .
O7W H14W O3W 0.84 2.09 2.888(7) 158.9 1_455
O8W H15W O1B 0.84 1.99 2.822(6) 169.1 1_565
O8W H16W O4A 0.84 1.88 2.699(5) 163.1 .
O9W H17W O4W 0.84 2.03 2.684(7) 134.3 1_455
O9W H18W O4A 0.84 1.98 2.740(6) 149.3 .
C3A H3AC O4W 0.98 2.38 3.357(7) 171.4 .
C4A H4AA O2W 0.98 2.48 3.362(8) 148.9 1_565
C4A H4AB O3B 0.98 2.48 3.390(7) 153.5 1_565
C4A H4AC O4A 0.98 2.37 3.131(8) 133.4 .
C21A H21A O1W 0.95 2.58 3.473(6) 156.2 1_565
C4B H4BB O4B 0.98 2.35 3.108(8) 133.3 .
C21B H21B O7W 0.95 2.50 3.442(7) 170.9 1_545
C41B H41B O6W 0.95 2.55 3.251(8) 130.5 1_445

_refine_diff_density_max         0.725
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_newab
_database_code_depnum_ccdc_archive 'CCDC 1897866'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H34 Cu N4 O16 P4'
_chemical_formula_sum            'C18 H34 Cu N4 O16 P4'
_chemical_formula_weight         749.91

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

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

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

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

_cell_length_a                   6.874(2)
_cell_length_b                   10.174(4)
_cell_length_c                   9.995(3)
_cell_angle_alpha                98.32(3)
_cell_angle_beta                 94.13(3)
_cell_angle_gamma                90.84(3)
_cell_volume                     689.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2041
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      30.50

_exptl_crystal_description       plate
_exptl_crystal_colour            green-blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             387
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.109
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Tecnologies Xcalibur R, Ruby'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            5106
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.972
_diffrn_reflns_theta_max         30.568
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             3668
_reflns_number_gt                3023
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_solution    none
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
As this crystal is isomorphous with the Cu coordination compound 
of analogous cyclobutyl ligand, their cell settings were related 
(which resulted in nonstandard axial order of this crystal), 
and the refinement of the structure was started by using the 
coordinates of heavy (non-H) atoms taken from the crystal containing 
cyclobutyl ligand.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+0.4748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3668
_refine_ls_number_parameters     196
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.5000 0.01021(13) Uani 1 2 d S . P . .
P1 P 0.11866(10) 0.37272(7) 0.61002(7) 0.00822(15) Uani 1 1 d . . . . .
O1 O -0.0016(3) 0.26421(19) 0.5235(2) 0.0129(4) Uani 1 1 d . . . . .
O2 O 0.2379(3) 0.4573(2) 0.5331(2) 0.0133(4) Uani 1 1 d . . . . .
O3 O -0.0069(3) 0.46133(19) 0.7101(2) 0.0116(4) Uani 1 1 d D . . . .
H3 H -0.1244 0.4648 0.6818 0.017 Uiso 1 1 d DR U . . .
P2 P 0.49127(10) 0.42975(7) 0.79265(7) 0.00781(15) Uani 1 1 d . . . . .
O4 O 0.6199(3) 0.38903(19) 0.90615(19) 0.0097(4) Uani 1 1 d . . . . .
O5 O 0.6018(3) 0.44725(19) 0.6698(2) 0.0107(4) Uani 1 1 d . . . . .
O6 O 0.3854(3) 0.56266(19) 0.8364(2) 0.0102(4) Uani 1 1 d D . . . .
H6 H 0.3927 0.5788 0.9215 0.015 Uiso 1 1 d DR U . . .
O7 O 0.3962(3) 0.19670(19) 0.6399(2) 0.0118(4) Uani 1 1 d D . . . .
H7 H 0.4457 0.2252 0.5749 0.018 Uiso 1 1 d DR U . . .
N1 N 0.0552(3) 0.1298(2) 0.7655(2) 0.0101(5) Uani 1 1 d . . . . .
N2 N -0.0748(4) -0.0445(3) 0.6384(3) 0.0183(6) Uani 1 1 d D . . . .
H2N H -0.0818 -0.1204 0.5832 0.022 Uiso 1 1 d DR U . . .
C1 C 0.2991(4) 0.2995(3) 0.7252(3) 0.0084(5) Uani 1 1 d . . . . .
C2 C 0.2101(4) 0.2280(3) 0.8347(3) 0.0099(5) Uani 1 1 d . . . . .
C3 C 0.3555(4) 0.1463(3) 0.9129(3) 0.0136(6) Uani 1 1 d . . . . .
H3A H 0.3838 0.0615 0.8565 0.016 Uiso 1 1 calc R U . . .
H3B H 0.4794 0.1971 0.9402 0.016 Uiso 1 1 calc R U . . .
C4 C 0.2508(5) 0.1209(3) 1.0380(3) 0.0219(7) Uani 1 1 d . . . . .
H4A H 0.3454 0.1246 1.1181 0.026 Uiso 1 1 calc R U . . .
H4B H 0.1848 0.0323 1.0216 0.026 Uiso 1 1 calc R U . . .
C5 C 0.1002(5) 0.2312(3) 1.0618(3) 0.0184(6) Uani 1 1 d . . . . .
H5A H -0.0337 0.1923 1.0546 0.022 Uiso 1 1 calc R U . . .
H5B H 0.1262 0.2840 1.1528 0.022 Uiso 1 1 calc R U . . .
C6 C 0.1234(4) 0.3186(3) 0.9507(3) 0.0132(6) Uani 1 1 d . . . . .
H6A H -0.0045 0.3516 0.9199 0.016 Uiso 1 1 calc R U . . .
H6B H 0.2121 0.3957 0.9845 0.016 Uiso 1 1 calc R U . . .
C21 C 0.0907(4) 0.0135(3) 0.6913(3) 0.0137(6) Uani 1 1 d . . . . .
H21 H 0.2164 -0.0217 0.6789 0.016 Uiso 1 1 calc R U . . .
C41 C -0.2250(4) 0.0371(3) 0.6782(3) 0.0183(7) Uani 1 1 d . . . . .
H41 H -0.3602 0.0198 0.6544 0.022 Uiso 1 1 calc R U . . .
C51 C -0.1449(4) 0.1461(3) 0.7571(3) 0.0136(6) Uani 1 1 d . . . . .
H51 H -0.2127 0.2199 0.7988 0.016 Uiso 1 1 calc R U . . .
O1W O 0.6176(3) 0.2529(2) 0.3995(2) 0.0265(6) Uani 1 1 d D . . . .
H1W H 0.6215 0.2686 0.3194 0.040 Uiso 1 1 d DR U . . .
H2W H 0.7282 0.2666 0.4414 0.040 Uiso 1 1 d DR 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 O2 1.910(2) . ?
Cu1 O2 1.910(2) 2_666 ?
Cu1 O5 1.939(2) 2_666 ?
Cu1 O5 1.939(2) . ?
P1 O1 1.498(2) . ?
P1 O2 1.505(2) . ?
P1 O3 1.564(2) . ?
P1 C1 1.868(3) . ?
O3 H3 0.8395 . ?
P2 O4 1.498(2) . ?
P2 O5 1.520(2) . ?
P2 O6 1.566(2) . ?
P2 C1 1.875(3) . ?
O6 H6 0.8397 . ?
O7 C1 1.453(3) . ?
O7 H7 0.8401 . ?
N1 C21 1.338(4) . ?
N1 C51 1.386(3) . ?
N1 C2 1.508(3) . ?
N2 C21 1.313(4) . ?
N2 C41 1.380(4) . ?
N2 H2N 0.8800 . ?
C1 C2 1.554(4) . ?
C2 C6 1.534(4) . ?
C2 C3 1.549(4) . ?
C3 C4 1.539(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.543(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.535(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C21 H21 0.9500 . ?
C41 C51 1.349(4) . ?
C41 H41 0.9500 . ?
C51 H51 0.9500 . ?
O1W H1W 0.8406 . ?
O1W H2W 0.8407 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O2 180.0 . 2_666 ?
O2 Cu1 O5 87.85(8) . 2_666 ?
O2 Cu1 O5 92.15(8) 2_666 2_666 ?
O2 Cu1 O5 92.15(8) . . ?
O2 Cu1 O5 87.85(8) 2_666 . ?
O5 Cu1 O5 180.0 2_666 . ?
O1 P1 O2 114.91(12) . . ?
O1 P1 O3 111.84(11) . . ?
O2 P1 O3 110.70(12) . . ?
O1 P1 C1 109.88(12) . . ?
O2 P1 C1 105.28(12) . . ?
O3 P1 C1 103.39(12) . . ?
P1 O2 Cu1 142.69(13) . . ?
P1 O3 H3 113.8 . . ?
O4 P2 O5 112.72(11) . . ?
O4 P2 O6 112.40(11) . . ?
O5 P2 O6 107.66(12) . . ?
O4 P2 C1 111.88(12) . . ?
O5 P2 C1 104.04(12) . . ?
O6 P2 C1 107.65(11) . . ?
P2 O5 Cu1 127.97(12) . . ?
P2 O6 H6 108.8 . . ?
C1 O7 H7 112.6 . . ?
C21 N1 C51 107.7(2) . . ?
C21 N1 C2 124.7(2) . . ?
C51 N1 C2 127.4(2) . . ?
C21 N2 C41 108.3(3) . . ?
C21 N2 H2N 123.4 . . ?
C41 N2 H2N 128.2 . . ?
O7 C1 C2 105.3(2) . . ?
O7 C1 P1 106.16(17) . . ?
C2 C1 P1 115.33(18) . . ?
O7 C1 P2 106.14(17) . . ?
C2 C1 P2 114.80(18) . . ?
P1 C1 P2 108.31(14) . . ?
N1 C2 C6 109.3(2) . . ?
N1 C2 C3 105.7(2) . . ?
C6 C2 C3 101.9(2) . . ?
N1 C2 C1 108.4(2) . . ?
C6 C2 C1 115.8(2) . . ?
C3 C2 C1 115.1(2) . . ?
C4 C3 C2 104.5(2) . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C2 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C3 C4 C5 106.4(2) . . ?
C3 C4 H4A 110.4 . . ?
C5 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
C5 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C6 C5 C4 105.8(3) . . ?
C6 C5 H5A 110.6 . . ?
C4 C5 H5A 110.6 . . ?
C6 C5 H5B 110.6 . . ?
C4 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
C2 C6 C5 105.2(2) . . ?
C2 C6 H6A 110.7 . . ?
C5 C6 H6A 110.7 . . ?
C2 C6 H6B 110.7 . . ?
C5 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
N2 C21 N1 109.6(3) . . ?
N2 C21 H21 125.2 . . ?
N1 C21 H21 125.2 . . ?
C51 C41 N2 107.5(3) . . ?
C51 C41 H41 126.2 . . ?
N2 C41 H41 126.2 . . ?
C41 C51 N1 106.9(3) . . ?
C41 C51 H51 126.6 . . ?
N1 C51 H51 126.6 . . ?
H1W O1W H2W 110.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 O2 Cu1 -112.2(2) . . . . ?
O3 P1 O2 Cu1 119.9(2) . . . . ?
C1 P1 O2 Cu1 8.8(3) . . . . ?
O4 P2 O5 Cu1 -179.48(12) . . . . ?
O6 P2 O5 Cu1 -54.95(17) . . . . ?
C1 P2 O5 Cu1 59.10(17) . . . . ?
O1 P1 C1 O7 49.8(2) . . . . ?
O2 P1 C1 O7 -74.43(19) . . . . ?
O3 P1 C1 O7 169.35(16) . . . . ?
O1 P1 C1 C2 -66.4(2) . . . . ?
O2 P1 C1 C2 169.37(19) . . . . ?
O3 P1 C1 C2 53.2(2) . . . . ?
O1 P1 C1 P2 163.46(13) . . . . ?
O2 P1 C1 P2 39.19(16) . . . . ?
O3 P1 C1 P2 -77.03(15) . . . . ?
O4 P2 C1 O7 -77.49(19) . . . . ?
O5 P2 C1 O7 44.48(19) . . . . ?
O6 P2 C1 O7 158.54(16) . . . . ?
O4 P2 C1 C2 38.4(2) . . . . ?
O5 P2 C1 C2 160.37(19) . . . . ?
O6 P2 C1 C2 -85.6(2) . . . . ?
O4 P2 C1 P1 168.88(12) . . . . ?
O5 P2 C1 P1 -69.15(15) . . . . ?
O6 P2 C1 P1 44.91(16) . . . . ?
C21 N1 C2 C6 -158.1(3) . . . . ?
C51 N1 C2 C6 27.4(4) . . . . ?
C21 N1 C2 C3 -49.1(3) . . . . ?
C51 N1 C2 C3 136.4(3) . . . . ?
C21 N1 C2 C1 74.8(3) . . . . ?
C51 N1 C2 C1 -99.7(3) . . . . ?
O7 C1 C2 N1 -65.2(3) . . . . ?
P1 C1 C2 N1 51.4(3) . . . . ?
P2 C1 C2 N1 178.40(17) . . . . ?
O7 C1 C2 C6 171.6(2) . . . . ?
P1 C1 C2 C6 -71.7(3) . . . . ?
P2 C1 C2 C6 55.2(3) . . . . ?
O7 C1 C2 C3 52.9(3) . . . . ?
P1 C1 C2 C3 169.57(19) . . . . ?
P2 C1 C2 C3 -63.5(3) . . . . ?
N1 C2 C3 C4 -76.1(3) . . . . ?
C6 C2 C3 C4 38.1(3) . . . . ?
C1 C2 C3 C4 164.2(2) . . . . ?
C2 C3 C4 C5 -23.3(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
N1 C2 C6 C5 72.8(3) . . . . ?
C3 C2 C6 C5 -38.8(3) . . . . ?
C1 C2 C6 C5 -164.5(2) . . . . ?
C4 C5 C6 C2 24.8(3) . . . . ?
C41 N2 C21 N1 0.5(3) . . . . ?
C51 N1 C21 N2 -0.7(3) . . . . ?
C2 N1 C21 N2 -176.1(2) . . . . ?
C21 N2 C41 C51 -0.1(3) . . . . ?
N2 C41 C51 N1 -0.3(3) . . . . ?
C21 N1 C51 C41 0.6(3) . . . . ?
C2 N1 C51 C41 175.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.84 2.47 3.030(3) 124.6 2_566
O3 H3 O5 0.84 1.88 2.689(3) 161.2 1_455
O6 H6 O4 0.84 1.72 2.552(3) 173.7 2_667
O7 H7 O1W 0.84 2.23 3.053(3) 165.5 .
N2 H2N O1 0.88 1.81 2.646(4) 158.4 2_556
O1W H1W O6 0.84 2.48 3.218(3) 147.3 2_666
O1W H2W O1 0.84 1.98 2.808(3) 169.2 1_655
C3 H3B O4 0.99 2.25 3.056(4) 138.1 .
C6 H6B O4 0.99 2.53 3.501(4) 168.6 2_667
C41 H41 O7 0.95 2.49 3.118(4) 123.7 1_455
C51 H51 O4 0.95 2.27 3.216(4) 177.0 1_455

_refine_diff_density_max         0.811
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_tr26015a
_database_code_depnum_ccdc_archive 'CCDC 1897865'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Slepokura'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H30 Cu N4 O16 P4'
_chemical_formula_sum            'C16 H30 Cu N4 O16 P4'
_chemical_formula_weight         721.86

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

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

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

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

_cell_length_a                   6.862(4)
_cell_length_b                   9.864(5)
_cell_length_c                   9.939(5)
_cell_angle_alpha                95.54(3)
_cell_angle_beta                 93.89(3)
_cell_angle_gamma                92.28(3)
_cell_volume                     667.3(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7606
_cell_measurement_theta_min      2.848
_cell_measurement_theta_max      29.19

_exptl_crystal_description       plate
_exptl_crystal_colour            greenish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_F_000             371
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.142
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, Atlas'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_reflns_number            20945
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.979
_diffrn_reflns_theta_max         29.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3418
_reflns_number_gt                2916
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+0.7687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3418
_refine_ls_number_parameters     187
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_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 0.5000 0.5000 0.5000 0.01362(12) Uani 1 2 d S . P . .
P1 P 0.11431(8) 0.37093(6) 0.61497(6) 0.01223(14) Uani 1 1 d . . . . .
O1 O -0.0062(2) 0.26143(17) 0.52813(17) 0.0164(3) Uani 1 1 d . . . . .
O2 O 0.2346(2) 0.46404(17) 0.53775(17) 0.0158(3) Uani 1 1 d . . . . .
O3 O -0.0106(2) 0.45430(17) 0.71646(16) 0.0158(3) Uani 1 1 d D . . . .
H3 H -0.1300 0.4518 0.6908 0.024 Uiso 1 1 d DR U . . .
P2 P 0.48657(8) 0.42501(6) 0.79627(6) 0.01223(14) Uani 1 1 d . . . . .
O4 O 0.6124(2) 0.37853(17) 0.91095(16) 0.0150(3) Uani 1 1 d . . . . .
O5 O 0.6012(2) 0.44437(17) 0.67268(16) 0.0142(3) Uani 1 1 d . . . . .
O6 O 0.3862(2) 0.56059(17) 0.83674(17) 0.0161(3) Uani 1 1 d D . . . .
H6 H 0.3903 0.5832 0.9206 0.024 Uiso 1 1 d DR U . . .
O7 O 0.3884(2) 0.18844(17) 0.65032(17) 0.0157(3) Uani 1 1 d D . . . .
H7 H 0.4487 0.2240 0.5909 0.024 Uiso 1 1 d DR U . . .
N1 N 0.0417(3) 0.1179(2) 0.7722(2) 0.0148(4) Uani 1 1 d . . . . .
N2 N -0.0816(3) -0.0578(2) 0.6419(2) 0.0175(4) Uani 1 1 d D . . . .
H2N H -0.0824 -0.1330 0.5865 0.021 Uiso 1 1 d DR U . . .
C1 C 0.2922(3) 0.2932(2) 0.7305(2) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.1948(3) 0.2180(2) 0.8402(2) 0.0141(5) Uani 1 1 d . . . . .
C3 C 0.3223(4) 0.1408(3) 0.9418(3) 0.0201(5) Uani 1 1 d . . . . .
H3A H 0.3160 0.0405 0.9203 0.024 Uiso 1 1 calc R U . . .
H3B H 0.4594 0.1771 0.9577 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1875(4) 0.1919(3) 1.0537(3) 0.0248(6) Uani 1 1 d . . . . .
H4A H 0.0841 0.1240 1.0705 0.030 Uiso 1 1 calc R U . . .
H4B H 0.2594 0.2303 1.1395 0.030 Uiso 1 1 calc R U . . .
C5 C 0.1157(4) 0.3009(3) 0.9627(2) 0.0177(5) Uani 1 1 d . . . . .
H5A H -0.0281 0.3078 0.9557 0.021 Uiso 1 1 calc R U . . .
H5B H 0.1826 0.3917 0.9859 0.021 Uiso 1 1 calc R U . . .
C21 C 0.0832(4) 0.0044(2) 0.6958(2) 0.0170(5) Uani 1 1 d . . . . .
H21 H 0.2107 -0.0262 0.6826 0.020 Uiso 1 1 calc R U . . .
C41 C -0.2360(4) 0.0169(3) 0.6831(2) 0.0180(5) Uani 1 1 d . . . . .
H41 H -0.3708 -0.0048 0.6590 0.022 Uiso 1 1 calc R U . . .
C51 C -0.1597(3) 0.1272(3) 0.7644(2) 0.0164(5) Uani 1 1 d . . . . .
H51 H -0.2307 0.1976 0.8077 0.020 Uiso 1 1 calc R U . . .
O1W O 0.6103(3) 0.2466(2) 0.4074(2) 0.0255(4) Uani 1 1 d D . . . .
H1W H 0.6033 0.2869 0.3367 0.038 Uiso 1 1 d DR U . . .
H2W H 0.7186 0.2651 0.4512 0.038 Uiso 1 1 d DR 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 O2 1.9102(19) 2_666 ?
Cu1 O2 1.9103(19) . ?
Cu1 O5 1.9440(18) 2_666 ?
Cu1 O5 1.9440(18) . ?
P1 O1 1.4991(18) . ?
P1 O2 1.5087(17) . ?
P1 O3 1.5628(18) . ?
P1 C1 1.858(2) . ?
O3 H3 0.8396 . ?
P2 O4 1.5011(18) . ?
P2 O5 1.5259(18) . ?
P2 O6 1.5593(19) . ?
P2 C1 1.865(2) . ?
O6 H6 0.8398 . ?
O7 C1 1.451(3) . ?
O7 H7 0.8397 . ?
N1 C21 1.343(3) . ?
N1 C51 1.386(3) . ?
N1 C2 1.492(3) . ?
N2 C21 1.319(3) . ?
N2 C41 1.377(3) . ?
N2 H2N 0.8800 . ?
C1 C2 1.550(3) . ?
C2 C5 1.542(3) . ?
C2 C3 1.564(3) . ?
C3 C4 1.554(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.544(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C21 H21 0.9500 . ?
C41 C51 1.357(3) . ?
C41 H41 0.9500 . ?
C51 H51 0.9500 . ?
O1W H1W 0.8399 . ?
O1W H2W 0.8399 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O2 180.0 2_666 . ?
O2 Cu1 O5 92.82(8) 2_666 2_666 ?
O2 Cu1 O5 87.18(8) . 2_666 ?
O2 Cu1 O5 87.18(8) 2_666 . ?
O2 Cu1 O5 92.82(8) . . ?
O5 Cu1 O5 180.0 2_666 . ?
O1 P1 O2 114.69(10) . . ?
O1 P1 O3 112.06(10) . . ?
O2 P1 O3 111.19(10) . . ?
O1 P1 C1 110.00(11) . . ?
O2 P1 C1 105.66(10) . . ?
O3 P1 C1 102.30(10) . . ?
P1 O2 Cu1 140.21(11) . . ?
P1 O3 H3 113.1 . . ?
O4 P2 O5 112.19(10) . . ?
O4 P2 O6 112.80(10) . . ?
O5 P2 O6 108.24(10) . . ?
O4 P2 C1 111.47(11) . . ?
O5 P2 C1 103.45(10) . . ?
O6 P2 C1 108.19(11) . . ?
P2 O5 Cu1 127.00(10) . . ?
P2 O6 H6 114.4 . . ?
C1 O7 H7 109.5 . . ?
C21 N1 C51 107.9(2) . . ?
C21 N1 C2 123.2(2) . . ?
C51 N1 C2 128.7(2) . . ?
C21 N2 C41 109.0(2) . . ?
C21 N2 H2N 121.6 . . ?
C41 N2 H2N 129.3 . . ?
O7 C1 C2 105.08(18) . . ?
O7 C1 P1 107.79(15) . . ?
C2 C1 P1 113.45(16) . . ?
O7 C1 P2 106.21(15) . . ?
C2 C1 P2 115.16(16) . . ?
P1 C1 P2 108.60(12) . . ?
N1 C2 C5 110.76(18) . . ?
N1 C2 C1 108.75(18) . . ?
C5 C2 C1 119.7(2) . . ?
N1 C2 C3 107.17(19) . . ?
C5 C2 C3 88.53(19) . . ?
C1 C2 C3 120.21(19) . . ?
C4 C3 C2 87.97(19) . . ?
C4 C3 H3A 114.0 . . ?
C2 C3 H3A 114.0 . . ?
C4 C3 H3B 114.0 . . ?
C2 C3 H3B 114.0 . . ?
H3A C3 H3B 111.2 . . ?
C5 C4 C3 88.82(19) . . ?
C5 C4 H4A 113.8 . . ?
C3 C4 H4A 113.8 . . ?
C5 C4 H4B 113.8 . . ?
C3 C4 H4B 113.8 . . ?
H4A C4 H4B 111.1 . . ?
C2 C5 C4 89.11(19) . . ?
C2 C5 H5A 113.8 . . ?
C4 C5 H5A 113.8 . . ?
C2 C5 H5B 113.8 . . ?
C4 C5 H5B 113.8 . . ?
H5A C5 H5B 111.0 . . ?
N2 C21 N1 109.0(2) . . ?
N2 C21 H21 125.5 . . ?
N1 C21 H21 125.5 . . ?
C51 C41 N2 107.1(2) . . ?
C51 C41 H41 126.4 . . ?
N2 C41 H41 126.4 . . ?
C41 C51 N1 107.0(2) . . ?
C41 C51 H51 126.5 . . ?
N1 C51 H51 126.5 . . ?
H1W O1W H2W 110.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 O2 Cu1 -106.74(17) . . . . ?
O3 P1 O2 Cu1 124.83(16) . . . . ?
C1 P1 O2 Cu1 14.6(2) . . . . ?
O4 P2 O5 Cu1 178.83(11) . . . . ?
O6 P2 O5 Cu1 -56.06(14) . . . . ?
C1 P2 O5 Cu1 58.57(15) . . . . ?
O1 P1 C1 O7 47.91(16) . . . . ?
O2 P1 C1 O7 -76.41(16) . . . . ?
O3 P1 C1 O7 167.14(13) . . . . ?
O1 P1 C1 C2 -68.01(18) . . . . ?
O2 P1 C1 C2 167.67(16) . . . . ?
O3 P1 C1 C2 51.22(18) . . . . ?
O1 P1 C1 P2 162.57(10) . . . . ?
O2 P1 C1 P2 38.26(14) . . . . ?
O3 P1 C1 P2 -78.19(12) . . . . ?
O4 P2 C1 O7 -75.75(16) . . . . ?
O5 P2 C1 O7 45.01(16) . . . . ?
O6 P2 C1 O7 159.67(13) . . . . ?
O4 P2 C1 C2 40.1(2) . . . . ?
O5 P2 C1 C2 160.86(16) . . . . ?
O6 P2 C1 C2 -84.48(18) . . . . ?
O4 P2 C1 P1 168.56(10) . . . . ?
O5 P2 C1 P1 -70.69(13) . . . . ?
O6 P2 C1 P1 43.98(13) . . . . ?
C21 N1 C2 C5 -156.6(2) . . . . ?
C51 N1 C2 C5 29.5(3) . . . . ?
C21 N1 C2 C1 69.9(3) . . . . ?
C51 N1 C2 C1 -104.0(3) . . . . ?
C21 N1 C2 C3 -61.5(3) . . . . ?
C51 N1 C2 C3 124.6(2) . . . . ?
O7 C1 C2 N1 -64.3(2) . . . . ?
P1 C1 C2 N1 53.2(2) . . . . ?
P2 C1 C2 N1 179.21(15) . . . . ?
O7 C1 C2 C5 167.02(19) . . . . ?
P1 C1 C2 C5 -75.5(2) . . . . ?
P2 C1 C2 C5 50.5(3) . . . . ?
O7 C1 C2 C3 59.6(3) . . . . ?
P1 C1 C2 C3 177.15(17) . . . . ?
P2 C1 C2 C3 -56.8(3) . . . . ?
N1 C2 C3 C4 -93.7(2) . . . . ?
C5 C2 C3 C4 17.64(18) . . . . ?
C1 C2 C3 C4 141.6(2) . . . . ?
C2 C3 C4 C5 -17.61(18) . . . . ?
N1 C2 C5 C4 90.1(2) . . . . ?
C1 C2 C5 C4 -142.2(2) . . . . ?
C3 C2 C5 C4 -17.74(18) . . . . ?
C3 C4 C5 C2 17.86(18) . . . . ?
C41 N2 C21 N1 0.4(3) . . . . ?
C51 N1 C21 N2 -0.5(3) . . . . ?
C2 N1 C21 N2 -175.51(19) . . . . ?
C21 N2 C41 C51 -0.1(3) . . . . ?
N2 C41 C51 N1 -0.3(3) . . . . ?
C21 N1 C51 C41 0.5(3) . . . . ?
C2 N1 C51 C41 175.1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O5 0.84 1.84 2.666(3) 167.9 1_455
O6 H6 O4 0.84 1.68 2.521(3) 176.6 2_667
O7 H7 O1W 0.84 2.22 3.029(3) 161.1 .
N2 H2N O1 0.88 1.77 2.614(3) 158.7 2_556
O1W H1W O6 0.84 2.40 3.225(3) 168.7 2_666
O1W H2W O1 0.84 1.99 2.810(3) 164.4 1_655
C3 H3B O4 0.99 2.31 3.067(3) 132.3 .
C51 H51 O4 0.95 2.31 3.261(3) 176.4 1_455

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.107

