# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_rm_sa_98_re_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2435008'
loop_
_audit_author_name
_audit_author_address
'R Murugavel'
;IIT Bombay
India
;
_audit_update_record             
;
2025-09-02 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_rm_sa_98_re_0m_b    
;
PROBLEM: Hirshfeld Test Diff for    C7       --C10      .       15.5 s.u.
RESPONSE: Both C7 and C10 are part of tert-butyl group. C7 is attached to three methyl group carbons, C10 is one of them and hence is having higher anisotropic displacement parameters compared to C7.
;
# Added during the CSD deposition process: Tuesday 02 September 2025 05:14 PM
# end Validation Reply Form

_audit_creation_date             2025-08-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        RM-SA-98-RE
_chemical_formula_moiety         
'C4 H16 Cu N4, 4(C8 H18 O4 P), 10(H2 O), C2 H10 N2'
_chemical_formula_sum            'C38 H118 Cu N6 O26 P4'
_chemical_formula_weight         1262.80
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.347(3)
_cell_length_b                   11.574(3)
_cell_length_c                   16.044(4)
_cell_angle_alpha                91.490(7)
_cell_angle_beta                 107.483(7)
_cell_angle_gamma                110.675(7)
_cell_volume                     1695.7(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5556
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      20.622
_cell_measurement_theta_min      2.161
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5338
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1455 before and 0.0954 after correction.
The Ratio of minimum to maximum transmission is 0.7164.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             685
_exptl_crystal_size_max          0.913
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.157
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1582
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            70063
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.901
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '/w and /f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4036
_reflns_number_total             5974
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5974
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+3.3326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1381
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Free rotating group:
 O9(H9D,H9E), O10(H10D,H10E), O11(H11A,H11B), O12(H12D,H12E), O13(H13D,H13E)
3.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), C1(H1C,H1D), C2(H2C,H2D), C19(H19A,H19B)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), N3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.0273(2) Uani 1 2 d S . P . .
N1 N 0.5923(3) 0.6841(3) 0.4988(2) 0.0295(8) Uani 1 1 d . . . . .
H1A H 0.648130 0.723928 0.554589 0.035 Uiso 1 1 calc R U . . .
H1B H 0.650940 0.698485 0.464674 0.035 Uiso 1 1 calc R U . . .
N2 N 0.3173(4) 0.5125(3) 0.4202(2) 0.0313(8) Uani 1 1 d . . . . .
H2A H 0.274383 0.450172 0.373280 0.038 Uiso 1 1 calc R U . . .
H2B H 0.252946 0.504822 0.449788 0.038 Uiso 1 1 calc R U . . .
C1 C 0.4748(5) 0.7317(4) 0.4627(3) 0.0413(11) Uani 1 1 d . . . . .
H1C H 0.513321 0.811140 0.440175 0.050 Uiso 1 1 calc R U . . .
H1D H 0.435898 0.747148 0.509378 0.050 Uiso 1 1 calc R U . . .
C2 C 0.3561(5) 0.6350(4) 0.3891(3) 0.0395(11) Uani 1 1 d . . . . .
H2C H 0.268990 0.657558 0.369809 0.047 Uiso 1 1 calc R U . . .
H2D H 0.390208 0.630980 0.338102 0.047 Uiso 1 1 calc R U . . .
P1 P 0.80478(11) 0.78448(10) 0.74827(7) 0.0278(3) Uani 1 1 d . . . . .
O1 O 0.7875(3) 0.8605(3) 0.67454(17) 0.0338(7) Uani 1 1 d . . . . .
O2 O 0.7047(3) 0.6513(2) 0.72774(19) 0.0369(7) Uani 1 1 d . . . . .
O3 O 0.8017(3) 0.8508(3) 0.83466(17) 0.0338(7) Uani 1 1 d . . . . .
O4 O 0.9716(3) 0.8024(3) 0.77588(19) 0.0365(7) Uani 1 1 d . . . . .
C3 C 0.6697(5) 0.8430(4) 0.8551(3) 0.0399(11) Uani 1 1 d . . . . .
C4 C 0.5609(5) 0.8636(5) 0.7762(3) 0.0492(13) Uani 1 1 d . . . . .
H4A H 0.607522 0.943780 0.758062 0.074 Uiso 1 1 calc R U . . .
H4B H 0.476755 0.864463 0.791988 0.074 Uiso 1 1 calc R U . . .
H4C H 0.527812 0.796102 0.727381 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6062(6) 0.7173(5) 0.8846(3) 0.0562(14) Uani 1 1 d . . . . .
H5A H 0.568204 0.650559 0.834507 0.084 Uiso 1 1 calc R U . . .
H5B H 0.526631 0.716033 0.906117 0.084 Uiso 1 1 calc R U . . .
H5C H 0.683033 0.704457 0.932117 0.084 Uiso 1 1 calc R U . . .
C6 C 0.7288(6) 0.9488(5) 0.9311(3) 0.0547(14) Uani 1 1 d . . . . .
H6A H 0.803265 0.935624 0.980052 0.082 Uiso 1 1 calc R U . . .
H6B H 0.648609 0.950676 0.950889 0.082 Uiso 1 1 calc R U . . .
H6C H 0.772530 1.028305 0.911275 0.082 Uiso 1 1 calc R U . . .
C7 C 1.0482(5) 0.7339(4) 0.8328(3) 0.0429(12) Uani 1 1 d . . . . .
C8 C 1.0053(7) 0.7169(7) 0.9167(4) 0.089(2) Uani 1 1 d . . . . .
H8A H 1.023878 0.798617 0.947084 0.134 Uiso 1 1 calc R U . . .
H8B H 1.063634 0.676838 0.956037 0.134 Uiso 1 1 calc R U . . .
H8C H 0.901140 0.664332 0.900649 0.134 Uiso 1 1 calc R U . . .
C9 C 1.2067(6) 0.8146(7) 0.8586(5) 0.088(2) Uani 1 1 d . . . . .
H9A H 1.236296 0.824012 0.805843 0.132 Uiso 1 1 calc R U . . .
H9B H 1.264402 0.775912 0.899794 0.132 Uiso 1 1 calc R U . . .
H9C H 1.223503 0.896862 0.887282 0.132 Uiso 1 1 calc R U . . .
C10 C 1.0103(9) 0.6114(7) 0.7833(5) 0.106(2) Uani 1 1 d . U . . .
H10A H 0.905634 0.562246 0.769829 0.159 Uiso 1 1 calc R U . . .
H10B H 1.067413 0.567460 0.819048 0.159 Uiso 1 1 calc R U . . .
H10C H 1.032435 0.622702 0.728155 0.159 Uiso 1 1 calc R U . . .
P2 P 0.29426(11) 0.22230(9) 0.70606(7) 0.0264(3) Uani 1 1 d . . . . .
O5 O 0.2637(3) 0.3047(3) 0.63862(17) 0.0334(7) Uani 1 1 d . . . . .
O6 O 0.2950(3) 0.1002(2) 0.67411(18) 0.0335(7) Uani 1 1 d . . . . .
O7 O 0.1752(3) 0.1847(2) 0.75386(18) 0.0303(7) Uani 1 1 d . . . . .
O8 O 0.4457(3) 0.3065(2) 0.77745(17) 0.0300(6) Uani 1 1 d . . . . .
C11 C 0.1115(5) 0.2630(4) 0.7869(3) 0.0366(10) Uani 1 1 d . . . . .
C12 C 0.0052(5) 0.2912(5) 0.7108(3) 0.0536(14) Uani 1 1 d . . . . .
H12A H 0.058290 0.342769 0.675183 0.080 Uiso 1 1 calc R U . . .
H12B H -0.044310 0.336219 0.733732 0.080 Uiso 1 1 calc R U . . .
H12C H -0.067646 0.212823 0.674065 0.080 Uiso 1 1 calc R U . . .
C13 C 0.0304(7) 0.1808(5) 0.8421(4) 0.0693(17) Uani 1 1 d . . . . .
H13A H -0.047215 0.105623 0.803963 0.104 Uiso 1 1 calc R U . . .
H13B H -0.012913 0.227065 0.869744 0.104 Uiso 1 1 calc R U . . .
H13C H 0.099109 0.156925 0.888053 0.104 Uiso 1 1 calc R U . . .
C14 C 0.2295(5) 0.3820(5) 0.8431(3) 0.0572(15) Uani 1 1 d . . . . .
H14A H 0.296318 0.361199 0.892434 0.086 Uiso 1 1 calc R U . . .
H14B H 0.184439 0.431207 0.866196 0.086 Uiso 1 1 calc R U . . .
H14C H 0.284304 0.430581 0.807078 0.086 Uiso 1 1 calc R U . . .
C15 C 0.5419(5) 0.2678(4) 0.8489(3) 0.0351(10) Uani 1 1 d . . . . .
C16 C 0.4564(5) 0.1610(5) 0.8870(3) 0.0513(13) Uani 1 1 d . . . . .
H16A H 0.524248 0.140398 0.935814 0.077 Uiso 1 1 calc R U . . .
H16B H 0.399890 0.087942 0.841039 0.077 Uiso 1 1 calc R U . . .
H16C H 0.389569 0.185351 0.908960 0.077 Uiso 1 1 calc R U . . .
C17 C 0.6269(6) 0.3846(5) 0.9172(3) 0.0631(16) Uani 1 1 d . . . . .
H17A H 0.560002 0.404062 0.942057 0.095 Uiso 1 1 calc R U . . .
H17B H 0.672584 0.454619 0.889081 0.095 Uiso 1 1 calc R U . . .
H17C H 0.702901 0.370430 0.964498 0.095 Uiso 1 1 calc R U . . .
C18 C 0.6435(6) 0.2322(5) 0.8123(3) 0.0551(14) Uani 1 1 d . . . . .
H18A H 0.707862 0.204927 0.858716 0.083 Uiso 1 1 calc R U . . .
H18B H 0.702760 0.304560 0.791727 0.083 Uiso 1 1 calc R U . . .
H18C H 0.585670 0.163999 0.762799 0.083 Uiso 1 1 calc R U . . .
O9 O 0.4118(3) 0.5512(3) 0.6311(2) 0.0420(8) Uani 1 1 d G . . . .
H9D H 0.499861 0.582353 0.669328 0.063 Uiso 1 1 d G U . . .
H9E H 0.374308 0.476145 0.642965 0.063 Uiso 1 1 d G U . . .
O10 O 0.0665(3) 0.3168(3) 0.47855(19) 0.0388(7) Uani 1 1 d G . . . .
H10D H -0.006368 0.338134 0.478170 0.058 Uiso 1 1 d G U . . .
H10E H 0.113065 0.320787 0.534268 0.058 Uiso 1 1 d G U . . .
O11 O -0.2087(4) 0.3255(3) 0.4306(3) 0.0730(12) Uani 1 1 d G . . . .
H11A H -0.257092 0.245695 0.413688 0.109 Uiso 1 1 d G U . . .
H11B H -0.272393 0.358871 0.408225 0.109 Uiso 1 1 d G U . . .
O12 O 0.3596(3) -0.0624(3) 0.5781(2) 0.0393(7) Uani 1 1 d G . . . .
H12D H 0.341780 -0.010304 0.608666 0.059 Uiso 1 1 d G U . . .
H12E H 0.343900 -0.040320 0.525662 0.059 Uiso 1 1 d G U . . .
O13 O 0.6611(3) 1.0226(3) 0.5983(2) 0.0466(8) Uani 1 1 d G . . . .
H13D H 0.696298 0.968373 0.621418 0.070 Uiso 1 1 d G U . . .
H13E H 0.568086 0.988779 0.590823 0.070 Uiso 1 1 d G U . . .
N3 N 1.0092(3) 0.9268(3) 0.6042(2) 0.0286(8) Uani 1 1 d . . . . .
H3A H 1.004141 0.851531 0.582161 0.034 Uiso 1 1 calc R U . . .
H3B H 0.953028 0.915131 0.639747 0.034 Uiso 1 1 calc R U . . .
H3C H 1.103725 0.974809 0.636092 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9549(4) 0.9901(4) 0.5305(3) 0.0302(9) Uani 1 1 d . . . . .
H19A H 0.959941 1.071868 0.554538 0.036 Uiso 1 1 calc R U . . .
H19B H 0.851257 0.938968 0.496784 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.007(3) . ?
Cu1 N1 2.007(3) 2_666 ?
Cu1 N2 1.995(3) 2_666 ?
Cu1 N2 1.995(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C1 1.478(5) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C2 1.475(5) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.497(6) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
P1 O1 1.498(3) . ?
P1 O2 1.483(3) . ?
P1 O3 1.581(3) . ?
P1 O4 1.582(3) . ?
O3 C3 1.471(5) . ?
O4 C7 1.461(5) . ?
C3 C4 1.508(6) . ?
C3 C5 1.523(6) . ?
C3 C6 1.518(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.537(8) . ?
C7 C9 1.491(7) . ?
C7 C10 1.468(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
P2 O5 1.497(3) . ?
P2 O6 1.494(3) . ?
P2 O7 1.581(3) . ?
P2 O8 1.582(3) . ?
O7 C11 1.465(5) . ?
O8 C15 1.470(5) . ?
C11 C12 1.508(6) . ?
C11 C13 1.523(6) . ?
C11 C14 1.512(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.509(6) . ?
C15 C17 1.519(6) . ?
C15 C18 1.510(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O9 H9D 0.8701 . ?
O9 H9E 0.8701 . ?
O10 H10D 0.8701 . ?
O10 H10E 0.8701 . ?
O11 H11A 0.8700 . ?
O11 H11B 0.8700 . ?
O12 H12D 0.8701 . ?
O12 H12E 0.8701 . ?
O13 H13D 0.8700 . ?
O13 H13E 0.8701 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N3 C19 1.479(5) . ?
C19 C19 1.514(7) 2_776 ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 180.0 2_666 . ?
N2 Cu1 N1 94.71(13) 2_666 . ?
N2 Cu1 N1 94.70(13) . 2_666 ?
N2 Cu1 N1 85.30(13) . . ?
N2 Cu1 N1 85.29(13) 2_666 2_666 ?
N2 Cu1 N2 180.0 . 2_666 ?
Cu1 N1 H1A 110.0 . . ?
Cu1 N1 H1B 110.0 . . ?
H1A N1 H1B 108.4 . . ?
C1 N1 Cu1 108.6(2) . . ?
C1 N1 H1A 110.0 . . ?
C1 N1 H1B 110.0 . . ?
Cu1 N2 H2A 110.0 . . ?
Cu1 N2 H2B 110.0 . . ?
H2A N2 H2B 108.4 . . ?
C2 N2 Cu1 108.4(2) . . ?
C2 N2 H2A 110.0 . . ?
C2 N2 H2B 110.0 . . ?
N1 C1 H1C 110.2 . . ?
N1 C1 H1D 110.2 . . ?
N1 C1 C2 107.7(3) . . ?
H1C C1 H1D 108.5 . . ?
C2 C1 H1C 110.2 . . ?
C2 C1 H1D 110.2 . . ?
N2 C2 C1 109.4(4) . . ?
N2 C2 H2C 109.8 . . ?
N2 C2 H2D 109.8 . . ?
C1 C2 H2C 109.8 . . ?
C1 C2 H2D 109.8 . . ?
H2C C2 H2D 108.3 . . ?
O1 P1 O3 110.91(16) . . ?
O1 P1 O4 103.17(16) . . ?
O2 P1 O1 116.25(17) . . ?
O2 P1 O3 111.33(16) . . ?
O2 P1 O4 112.85(17) . . ?
O3 P1 O4 101.02(16) . . ?
C3 O3 P1 126.0(3) . . ?
C7 O4 P1 129.1(3) . . ?
O3 C3 C4 110.2(3) . . ?
O3 C3 C5 109.1(4) . . ?
O3 C3 C6 102.8(4) . . ?
C4 C3 C5 112.3(4) . . ?
C4 C3 C6 111.1(4) . . ?
C6 C3 C5 110.9(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 C8 110.8(4) . . ?
O4 C7 C9 105.3(4) . . ?
O4 C7 C10 108.8(4) . . ?
C9 C7 C8 108.6(5) . . ?
C10 C7 C8 109.8(5) . . ?
C10 C7 C9 113.5(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 P2 O7 110.99(15) . . ?
O5 P2 O8 104.87(15) . . ?
O6 P2 O5 117.39(17) . . ?
O6 P2 O7 103.95(15) . . ?
O6 P2 O8 111.83(16) . . ?
O7 P2 O8 107.56(15) . . ?
C11 O7 P2 128.8(3) . . ?
C15 O8 P2 128.4(2) . . ?
O7 C11 C12 110.1(3) . . ?
O7 C11 C13 103.2(4) . . ?
O7 C11 C14 111.0(3) . . ?
C12 C11 C13 110.2(4) . . ?
C12 C11 C14 111.1(4) . . ?
C14 C11 C13 111.0(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O8 C15 C16 112.1(3) . . ?
O8 C15 C17 103.8(3) . . ?
O8 C15 C18 108.1(3) . . ?
C16 C15 C17 111.2(4) . . ?
C16 C15 C18 110.8(4) . . ?
C18 C15 C17 110.6(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H9D O9 H9E 104.5 . . ?
H10D O10 H10E 104.5 . . ?
H11A O11 H11B 104.5 . . ?
H12D O12 H12E 104.5 . . ?
H13D O13 H13E 104.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C19 N3 H3A 109.5 . . ?
C19 N3 H3B 109.5 . . ?
C19 N3 H3C 109.5 . . ?
N3 C19 C19 110.9(4) . 2_776 ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
C19 C19 H19A 109.5 2_776 . ?
C19 C19 H19B 109.5 2_776 . ?
H19A C19 H19B 108.1 . . ?

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
_geom_hbond_publ_flag
O9 H9D O2 0.87 1.89 2.745(4) 166.1 . yes
O9 H9E O5 0.87 1.90 2.748(4) 165.6 . yes
O10 H10D O11 0.87 1.95 2.756(5) 153.4 . yes
O10 H10E O5 0.87 1.98 2.802(4) 157.1 . yes
O11 H11A O12 0.87 2.04 2.867(5) 159.1 2_556 yes
O11 H11B O9 0.87 2.03 2.893(5) 173.8 2_566 yes
O12 H12D O6 0.87 1.91 2.779(4) 177.8 . yes
O12 H12E O13 0.87 1.99 2.834(5) 162.9 2_666 yes
O13 H13D O1 0.87 1.89 2.760(4) 175.5 . yes
O13 H13E O12 0.87 1.97 2.831(5) 171.5 1_565 yes
N3 H3A O10 0.91 1.94 2.820(4) 163.3 2_666 yes
N3 H3B O1 0.91 1.86 2.735(4) 159.6 . yes
N3 H3C O6 0.91 1.90 2.781(4) 163.4 1_665 yes

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
Cu1 N1 C1 C2 -38.4(4) . . . . ?
Cu1 N2 C2 C1 -37.5(4) . . . . ?
N1 C1 C2 N2 50.4(5) . . . . ?
P1 O3 C3 C4 -46.9(5) . . . . ?
P1 O3 C3 C5 76.8(4) . . . . ?
P1 O3 C3 C6 -165.4(3) . . . . ?
P1 O4 C7 C8 -45.0(5) . . . . ?
P1 O4 C7 C9 -162.2(4) . . . . ?
P1 O4 C7 C10 75.8(5) . . . . ?
O1 P1 O3 C3 83.8(3) . . . . ?
O1 P1 O4 C7 -167.5(3) . . . . ?
O2 P1 O3 C3 -47.3(4) . . . . ?
O2 P1 O4 C7 -41.3(4) . . . . ?
O3 P1 O4 C7 77.7(4) . . . . ?
O4 P1 O3 C3 -167.4(3) . . . . ?
P2 O7 C11 C12 73.9(5) . . . . ?
P2 O7 C11 C13 -168.5(3) . . . . ?
P2 O7 C11 C14 -49.5(5) . . . . ?
P2 O8 C15 C16 -35.0(5) . . . . ?
P2 O8 C15 C17 -155.0(3) . . . . ?
P2 O8 C15 C18 87.5(4) . . . . ?
O5 P2 O7 C11 -43.1(4) . . . . ?
O5 P2 O8 C15 -167.1(3) . . . . ?
O6 P2 O7 C11 -170.2(3) . . . . ?
O6 P2 O8 C15 -38.8(4) . . . . ?
O7 P2 O8 C15 74.7(3) . . . . ?
O8 P2 O7 C11 71.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rm_sa_126b
_database_code_depnum_ccdc_archive 'CCDC 2435009'
loop_
_audit_author_name
_audit_author_address
'R Murugavel'
;IIT Bombay
India
;
_audit_update_record             
;
2025-06-23 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT355_rm_sa_126b          
;
PROBLEM: Long   O-H (X0.82,N0.98A)  O1       - H1B      .       1.22 Ang.
RESPONSE: The O-H distances are longer due to strong intramolecular hydrogen bonding with the phosphoryl P=O bond acceptor (O1-H1B-O7)
;
_vrf_PLAT355_rm_sa_126b_2        
;
PROBLEM: Long   O-H (X0.82,N0.98A)  O10      - H10E     .       1.18 Ang.
RESPONSE: The O-H distances are longer due to strong intramolecular hydrogen bonding with the phosphoryl P=O bond acceptor (O10-H10E-O12)
;
_vrf_PLAT241_rm_sa_126b          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C39 Check
RESPONSE: C39 is part of the flexible aminoalkyl group (attached to C40 and N3), N3 is attached to copper center Cu2 which might be responsible to the difference in U(eq) values. 
;
_vrf_PLAT245_rm_sa_126b          
;
PROBLEM: U(iso) H10D      Smaller than U(eq) O10       by      0.069 Ang**2
RESPONSE: H10D is firmly held in between O10 and O16, and hence displays a smaller thermal parameter. The increased thermal parameter for O10 could be assigned to the presence of two protons, both of which are involved in hydrogen bonding with two phosphoryl groups.
;
_vrf_PLAT341_rm_sa_126b          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01854 Ang.
RESPONSE: The low bond precision can be due to the thermal motion associated with the alkyl groups in the molecule.
;
# Added during the CSD deposition process: Monday 23 June 2025 06:19 PM
# end Validation Reply Form

_audit_creation_date             2025-04-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H54 Cu N2 O9 P2'
_chemical_formula_sum            'C22 H54 Cu N2 O9 P2'
_chemical_formula_weight         616.15
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   8.8691(6)
_cell_length_b                   24.7007(15)
_cell_length_c                   31.117(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6816.9(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11975
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      20.7410
_cell_measurement_theta_min      1.7090
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic bluish blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2648
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            79430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.774
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    105.99 250.99   1.00    8.00   6.61  -9.84 -31.50    --   145
  2  ω   -100.81  15.19   1.00    8.00    --   -9.84 -59.25  20.08  116
  3  φ    -60.21  84.79   1.00    8.00  15.81  -9.84 -59.25    --   145
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0327367000
_diffrn_orient_matrix_UB_12      0.0251375000
_diffrn_orient_matrix_UB_13      0.0060001000
_diffrn_orient_matrix_UB_21      -0.0670557000
_diffrn_orient_matrix_UB_22      0.0135624000
_diffrn_orient_matrix_UB_23      -0.0063038000
_diffrn_orient_matrix_UB_31      -0.0290327000
_diffrn_orient_matrix_UB_32      -0.0029541000
_diffrn_orient_matrix_UB_33      0.0210832000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8985
_reflns_number_total             12015
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 2896 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         12015
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+4.6526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1B
 1.217 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C11) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C40) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C17(H17A,H17B), C40(H40A,H40B), C39(H39A,H39B)
4.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C12(H12A,
 H12B,H12C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C7(H7A,
 H7B,H7C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C42(H42A,H42B,H42C), C41(H41A,H41B,
 H41C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C30(H30A,H30B,H30C),
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.23124(10) 0.55005(4) 0.50578(3) 0.0528(3) Uani 1 1 d . . . . .
P2 P 0.3158(3) 0.64514(11) 0.57116(7) 0.0710(7) Uani 1 1 d . . . . .
P1 P 0.3242(3) 0.43791(10) 0.55820(7) 0.0669(6) Uani 1 1 d . . . . .
O6 O 0.3404(7) 0.6112(3) 0.53177(18) 0.0769(18) Uani 1 1 d . . . . .
O1 O 0.0923(7) 0.5428(3) 0.55566(19) 0.0678(17) Uani 1 1 d D . . . .
H1A H 0.103(8) 0.516(3) 0.566(2) 0.03(2) Uiso 1 1 d . . . . .
H1B H 0.126(17) 0.576(4) 0.583(3) 0.17(6) Uiso 1 1 d D . . . .
O2 O 0.3577(7) 0.4762(2) 0.52250(16) 0.0651(15) Uani 1 1 d . . . . .
O9 O 0.2802(8) 0.7056(3) 0.5581(2) 0.0805(19) Uani 1 1 d . . . . .
O8 O 0.4836(10) 0.6530(3) 0.5893(3) 0.108(3) Uani 1 1 d . . . . .
O7 O 0.2042(10) 0.6241(3) 0.60170(19) 0.095(2) Uani 1 1 d . . . . .
O5 O 0.3169(9) 0.3792(3) 0.5375(2) 0.084(2) Uani 1 1 d . . . . .
O4 O 0.4594(8) 0.4362(3) 0.5920(2) 0.082(2) Uani 1 1 d . . . . .
O3 O 0.1843(8) 0.4487(3) 0.58379(18) 0.0765(18) Uani 1 1 d . . . . .
N2 N 0.3488(8) 0.5639(3) 0.4515(2) 0.0552(16) Uani 1 1 d . . . . .
N1 N 0.0665(8) 0.5166(3) 0.4655(2) 0.0630(18) Uani 1 1 d . . . . .
C18 C 0.2908(10) 0.5230(4) 0.4201(2) 0.064(2) Uani 1 1 d . . . . .
H18A H 0.325664 0.486332 0.428217 0.077 Uiso 1 1 calc R U . . .
H18B H 0.328821 0.531219 0.390891 0.077 Uiso 1 1 calc R U . . .
C17 C 0.1201(11) 0.5252(4) 0.4206(3) 0.070(2) Uani 1 1 d . . . . .
H17A H 0.085276 0.560910 0.410005 0.084 Uiso 1 1 calc R U . . .
H17B H 0.078400 0.496856 0.401558 0.084 Uiso 1 1 calc R U . . .
C21 C 0.3281(14) 0.6197(4) 0.4353(3) 0.080(3) Uani 1 1 d . . . . .
H21A H 0.220137 0.627717 0.433239 0.119 Uiso 1 1 calc R U . . .
H21B H 0.374484 0.623011 0.406863 0.119 Uiso 1 1 calc R U . . .
H21C H 0.375878 0.645252 0.455165 0.119 Uiso 1 1 calc R U . . .
C22 C 0.5119(9) 0.5546(4) 0.4574(3) 0.072(2) Uani 1 1 d . . . . .
H22A H 0.552478 0.581675 0.477354 0.107 Uiso 1 1 calc R U . . .
H22B H 0.563425 0.557656 0.429691 0.107 Uiso 1 1 calc R U . . .
H22C H 0.528138 0.518289 0.469281 0.107 Uiso 1 1 calc R U . . .
C19 C -0.0808(11) 0.5443(6) 0.4710(3) 0.102(4) Uani 1 1 d . . . . .
H19A H -0.115962 0.539487 0.500653 0.153 Uiso 1 1 calc R U . . .
H19B H -0.154622 0.528775 0.451143 0.153 Uiso 1 1 calc R U . . .
H19C H -0.068895 0.583039 0.465018 0.153 Uiso 1 1 calc R U . . .
C20 C 0.0514(14) 0.4575(4) 0.4739(4) 0.095(3) Uani 1 1 d . . . . .
H20A H 0.141911 0.438710 0.463743 0.143 Uiso 1 1 calc R U . . .
H20B H -0.037171 0.443470 0.458708 0.143 Uiso 1 1 calc R U . . .
H20C H 0.039395 0.451390 0.504851 0.143 Uiso 1 1 calc R U . . .
C13 C 0.1314(13) 0.7282(5) 0.5488(3) 0.088(3) Uani 1 1 d . . . . .
C16 C 0.044(2) 0.6912(8) 0.5199(6) 0.186(9) Uani 1 1 d . . . . .
H16A H 0.110810 0.676458 0.497744 0.280 Uiso 1 1 calc R U . . .
H16B H -0.038041 0.711514 0.506151 0.280 Uiso 1 1 calc R U . . .
H16C H 0.001176 0.661442 0.536814 0.280 Uiso 1 1 calc R U . . .
C15 C 0.164(2) 0.7806(7) 0.5254(6) 0.153(6) Uani 1 1 d . U . . .
H15A H 0.219109 0.805207 0.544503 0.230 Uiso 1 1 calc R U . . .
H15B H 0.069251 0.797469 0.516524 0.230 Uiso 1 1 calc R U . . .
H15C H 0.225848 0.773011 0.499915 0.230 Uiso 1 1 calc R U . . .
C14 C 0.0493(19) 0.7402(6) 0.5891(5) 0.134(6) Uani 1 1 d . . . . .
H14A H 0.022471 0.706207 0.603401 0.201 Uiso 1 1 calc R U . . .
H14B H -0.042603 0.760535 0.582397 0.201 Uiso 1 1 calc R U . . .
H14C H 0.113722 0.761791 0.608063 0.201 Uiso 1 1 calc R U . . .
C9 C 0.5435(16) 0.6854(6) 0.6210(4) 0.108(4) Uani 1 1 d . . . . .
C12 C 0.5850(19) 0.7409(6) 0.6055(4) 0.120(5) Uani 1 1 d . . . . .
H12A H 0.647011 0.737786 0.579502 0.180 Uiso 1 1 calc R U . . .
H12B H 0.642131 0.759784 0.627856 0.180 Uiso 1 1 calc R U . . .
H12C H 0.493163 0.761267 0.598859 0.180 Uiso 1 1 calc R U . . .
C10 C 0.671(2) 0.6542(7) 0.6407(6) 0.181(9) Uani 1 1 d . . . . .
H10A H 0.630303 0.622350 0.655601 0.271 Uiso 1 1 calc R U . . .
H10B H 0.724342 0.677190 0.661217 0.271 Uiso 1 1 calc R U . . .
H10C H 0.740174 0.642434 0.618049 0.271 Uiso 1 1 calc R U . . .
C11 C 0.424(2) 0.6966(7) 0.6579(5) 0.146(6) Uani 1 1 d . U . . .
H11A H 0.347102 0.721948 0.647386 0.219 Uiso 1 1 calc R U . . .
H11B H 0.474817 0.712323 0.682904 0.219 Uiso 1 1 calc R U . . .
H11C H 0.375393 0.662516 0.666209 0.219 Uiso 1 1 calc R U . . .
C5 C 0.2483(17) 0.3295(4) 0.5560(4) 0.100(4) Uani 1 1 d . . . . .
C8 C 0.080(2) 0.3333(7) 0.5472(7) 0.163(8) Uani 1 1 d . . . . .
H8A H 0.036930 0.363198 0.563920 0.244 Uiso 1 1 calc R U . . .
H8B H 0.031151 0.299297 0.555595 0.244 Uiso 1 1 calc R U . . .
H8C H 0.063130 0.339845 0.516532 0.244 Uiso 1 1 calc R U . . .
C7 C 0.323(2) 0.2842(5) 0.5330(5) 0.164(8) Uani 1 1 d . . . . .
H7A H 0.291745 0.284073 0.502858 0.246 Uiso 1 1 calc R U . . .
H7B H 0.295087 0.249785 0.546485 0.246 Uiso 1 1 calc R U . . .
H7C H 0.433047 0.288778 0.534623 0.246 Uiso 1 1 calc R U . . .
C6 C 0.280(2) 0.3259(5) 0.6032(4) 0.141(6) Uani 1 1 d . . . . .
H6A H 0.389432 0.327462 0.607953 0.211 Uiso 1 1 calc R U . . .
H6B H 0.240848 0.291607 0.614387 0.211 Uiso 1 1 calc R U . . .
H6C H 0.231569 0.356145 0.618055 0.211 Uiso 1 1 calc R U . . .
C1 C 0.6228(12) 0.4428(6) 0.5827(3) 0.094(4) Uani 1 1 d . . . . .
C4 C 0.6646(15) 0.4132(7) 0.5428(4) 0.130(5) Uani 1 1 d . . . . .
H4A H 0.651651 0.374180 0.547384 0.195 Uiso 1 1 calc R U . . .
H4B H 0.770132 0.420774 0.535697 0.195 Uiso 1 1 calc R U . . .
H4C H 0.599671 0.425037 0.519175 0.195 Uiso 1 1 calc R U . . .
C2 C 0.6976(17) 0.4164(8) 0.6225(4) 0.158(7) Uani 1 1 d . . . . .
H2A H 0.672670 0.437329 0.648221 0.238 Uiso 1 1 calc R U . . .
H2B H 0.807281 0.415764 0.618558 0.238 Uiso 1 1 calc R U . . .
H2C H 0.660420 0.379225 0.625739 0.238 Uiso 1 1 calc R U . . .
C3 C 0.6586(17) 0.5031(7) 0.5810(4) 0.129(5) Uani 1 1 d . . . . .
H3A H 0.597485 0.520226 0.558532 0.193 Uiso 1 1 calc R U . . .
H3B H 0.765766 0.508077 0.574388 0.193 Uiso 1 1 calc R U . . .
H3C H 0.635610 0.519672 0.608798 0.193 Uiso 1 1 calc R U . . .
Cu2 Cu 0.33511(12) 0.47888(5) 0.26069(3) 0.0619(3) Uani 1 1 d . . . . .
P4 P 0.4602(3) 0.59460(9) 0.29739(7) 0.0547(5) Uani 1 1 d . . . . .
P3 P 0.2660(3) 0.39997(9) 0.33719(7) 0.0610(6) Uani 1 1 d . . . . .
O15 O 0.4876(7) 0.5428(2) 0.27359(19) 0.0645(15) Uani 1 1 d . . . . .
O10 O 0.1691(8) 0.5128(3) 0.2952(2) 0.0699(18) Uani 1 1 d . . . . .
H10D H 0.203(7) 0.534(2) 0.3036(17) 0.001(16) Uiso 1 1 d . . . . .
H10E H 0.138(16) 0.492(5) 0.328(4) 0.14(5) Uiso 1 1 d . . . . .
O11 O 0.3756(6) 0.4233(2) 0.30510(18) 0.0645(15) Uani 1 1 d . . . . .
O18 O 0.4554(7) 0.6400(2) 0.26149(17) 0.0675(15) Uani 1 1 d . . . . .
O17 O 0.5985(7) 0.6094(2) 0.32700(19) 0.0671(16) Uani 1 1 d . . . . .
O16 O 0.3222(7) 0.5972(2) 0.32484(17) 0.0678(16) Uani 1 1 d . . . . .
O14 O 0.2231(8) 0.3420(2) 0.3189(2) 0.0817(19) Uani 1 1 d . . . . .
O13 O 0.3483(8) 0.3898(3) 0.38130(18) 0.0756(18) Uani 1 1 d . . . . .
O12 O 0.1287(8) 0.4330(3) 0.3470(2) 0.0773(18) Uani 1 1 d . . . . .
N4 N 0.2135(15) 0.4977(4) 0.2069(3) 0.108(4) Uani 1 1 d . . . . .
N3 N 0.4793(11) 0.4393(4) 0.2209(3) 0.088(3) Uani 1 1 d . . . . .
C40 C 0.2815(16) 0.4708(6) 0.1709(4) 0.111(4) Uani 1 1 d . U . . .
H40A H 0.260808 0.491078 0.144053 0.133 Uiso 1 1 calc R U . . .
H40B H 0.240195 0.433789 0.167824 0.133 Uiso 1 1 calc R U . . .
C39 C 0.452(2) 0.4685(8) 0.1793(3) 0.151(7) Uani 1 1 d . . . . .
H39A H 0.503557 0.449250 0.155546 0.182 Uiso 1 1 calc R U . . .
H39B H 0.493945 0.505623 0.181057 0.182 Uiso 1 1 calc R U . . .
C43 C 0.056(2) 0.4804(9) 0.2078(6) 0.178(8) Uani 1 1 d . . . . .
H43A H 0.049915 0.443093 0.218486 0.266 Uiso 1 1 calc R U . . .
H43B H 0.013765 0.482107 0.178741 0.266 Uiso 1 1 calc R U . . .
H43C H -0.001720 0.504268 0.226866 0.266 Uiso 1 1 calc R U . . .
C44 C 0.2155(19) 0.5593(5) 0.2024(4) 0.117(5) Uani 1 1 d . . . . .
H44A H 0.172161 0.575719 0.228287 0.175 Uiso 1 1 calc R U . . .
H44B H 0.155988 0.569891 0.177273 0.175 Uiso 1 1 calc R U . . .
H44C H 0.319700 0.571691 0.198852 0.175 Uiso 1 1 calc R U . . .
C42 C 0.4354(17) 0.3791(5) 0.2162(4) 0.115(5) Uani 1 1 d . . . . .
H42A H 0.449000 0.360665 0.243767 0.172 Uiso 1 1 calc R U . . .
H42B H 0.499713 0.362034 0.194422 0.172 Uiso 1 1 calc R U . . .
H42C H 0.329668 0.376435 0.207278 0.172 Uiso 1 1 calc R U . . .
C41 C 0.6318(13) 0.4390(5) 0.2373(4) 0.096(3) Uani 1 1 d . . . . .
H41A H 0.667201 0.476379 0.240628 0.145 Uiso 1 1 calc R U . . .
H41B H 0.697673 0.419760 0.217183 0.145 Uiso 1 1 calc R U . . .
H41C H 0.633830 0.420794 0.265279 0.145 Uiso 1 1 calc R U . . .
C35 C 0.3920(15) 0.6950(4) 0.2642(4) 0.089(3) Uani 1 1 d . . . . .
C37 C 0.447(3) 0.7216(6) 0.2242(5) 0.181(9) Uani 1 1 d . . . . .
H37A H 0.545127 0.706678 0.216290 0.271 Uiso 1 1 calc R U . . .
H37B H 0.455859 0.760653 0.229013 0.271 Uiso 1 1 calc R U . . .
H37C H 0.374519 0.714947 0.200885 0.271 Uiso 1 1 calc R U . . .
C38 C 0.2215(17) 0.6936(5) 0.2668(6) 0.135(5) Uani 1 1 d . . . . .
H38A H 0.181723 0.670763 0.243656 0.202 Uiso 1 1 calc R U . . .
H38B H 0.181725 0.730453 0.263655 0.202 Uiso 1 1 calc R U . . .
H38C H 0.190591 0.678825 0.294623 0.202 Uiso 1 1 calc R U . . .
C36 C 0.452(2) 0.7223(5) 0.3047(5) 0.152(7) Uani 1 1 d . . . . .
H36A H 0.403614 0.706095 0.329976 0.228 Uiso 1 1 calc R U . . .
H36B H 0.428465 0.761043 0.303664 0.228 Uiso 1 1 calc R U . . .
H36C H 0.561014 0.717221 0.306432 0.228 Uiso 1 1 calc R U . . .
C31 C 0.7601(12) 0.5965(4) 0.3202(3) 0.078(3) Uani 1 1 d . . . . .
C32 C 0.7854(13) 0.5384(4) 0.3322(4) 0.094(3) Uani 1 1 d . . . . .
H32A H 0.891661 0.529076 0.327726 0.141 Uiso 1 1 calc R U . . .
H32B H 0.721909 0.515115 0.314264 0.141 Uiso 1 1 calc R U . . .
H32C H 0.759271 0.533020 0.362530 0.141 Uiso 1 1 calc R U . . .
C34 C 0.8039(13) 0.6075(5) 0.2737(4) 0.103(4) Uani 1 1 d . . . . .
H34A H 0.756883 0.580419 0.255007 0.155 Uiso 1 1 calc R U . . .
H34B H 0.913760 0.605534 0.270761 0.155 Uiso 1 1 calc R U . . .
H34C H 0.769189 0.643713 0.265415 0.155 Uiso 1 1 calc R U . . .
C33 C 0.8428(16) 0.6327(5) 0.3512(5) 0.117(4) Uani 1 1 d . . . . .
H33A H 0.829636 0.670549 0.342564 0.176 Uiso 1 1 calc R U . . .
H33B H 0.950283 0.623565 0.351022 0.176 Uiso 1 1 calc R U . . .
H33C H 0.802158 0.627539 0.380221 0.176 Uiso 1 1 calc R U . . .
C27 C 0.0823(17) 0.3114(5) 0.3272(5) 0.116(5) Uani 1 1 d . . . . .
C30 C -0.0451(18) 0.3383(7) 0.2995(6) 0.157(7) Uani 1 1 d . . . . .
H30A H -0.065074 0.374902 0.310212 0.236 Uiso 1 1 calc R U . . .
H30B H -0.137245 0.316547 0.301488 0.236 Uiso 1 1 calc R U . . .
H30C H -0.012522 0.340231 0.269429 0.236 Uiso 1 1 calc R U . . .
C29 C 0.123(2) 0.2537(5) 0.3111(7) 0.190(10) Uani 1 1 d . . . . .
H29A H 0.144628 0.254892 0.280216 0.285 Uiso 1 1 calc R U . . .
H29B H 0.038841 0.229090 0.316498 0.285 Uiso 1 1 calc R U . . .
H29C H 0.212883 0.240690 0.326470 0.285 Uiso 1 1 calc R U . . .
C28 C 0.046(2) 0.3116(7) 0.3735(5) 0.163(8) Uani 1 1 d . . . . .
H28A H 0.139239 0.308793 0.390206 0.245 Uiso 1 1 calc R U . . .
H28B H -0.019515 0.280729 0.380143 0.245 Uiso 1 1 calc R U . . .
H28C H -0.006103 0.345333 0.380848 0.245 Uiso 1 1 calc R U . . .
C23 C 0.5024(14) 0.3687(4) 0.3892(3) 0.084(3) Uani 1 1 d . . . . .
C24 C 0.6122(15) 0.4160(6) 0.3824(5) 0.124(5) Uani 1 1 d . . . . .
H24A H 0.604084 0.429061 0.352811 0.187 Uiso 1 1 calc R U . . .
H24B H 0.715511 0.403616 0.387859 0.187 Uiso 1 1 calc R U . . .
H24C H 0.587225 0.445357 0.402355 0.187 Uiso 1 1 calc R U . . .
C25 C 0.497(2) 0.3496(8) 0.4349(4) 0.187(10) Uani 1 1 d . . . . .
H25A H 0.574588 0.368484 0.451692 0.280 Uiso 1 1 calc R U . . .
H25B H 0.516049 0.310527 0.435878 0.280 Uiso 1 1 calc R U . . .
H25C H 0.397585 0.357306 0.447106 0.280 Uiso 1 1 calc R U . . .
C26 C 0.5457(19) 0.3223(5) 0.3593(5) 0.128(5) Uani 1 1 d . . . . .
H26A H 0.480625 0.291027 0.365066 0.192 Uiso 1 1 calc R U . . .
H26B H 0.651112 0.312228 0.364342 0.192 Uiso 1 1 calc R U . . .
H26C H 0.533061 0.333727 0.329390 0.192 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O6 1.968(6) . ?
Cu1 O1 1.990(6) . ?
Cu1 O2 2.203(6) . ?
Cu1 N2 2.015(6) . ?
Cu1 N1 2.095(7) . ?
P2 O6 1.500(6) . ?
P2 O9 1.580(7) . ?
P2 O8 1.603(8) . ?
P2 O7 1.467(8) . ?
P1 O2 1.490(6) . ?
P1 O5 1.590(7) . ?
P1 O4 1.596(7) . ?
P1 O3 1.498(6) . ?
O1 H1A 0.74(7) . ?
O1 H1B 1.22(3) . ?
O9 C13 1.462(12) . ?
O8 C9 1.377(14) . ?
O5 C5 1.484(12) . ?
O4 C1 1.486(13) . ?
N2 C18 1.496(10) . ?
N2 C21 1.478(10) . ?
N2 C22 1.476(11) . ?
N1 C17 1.490(10) . ?
N1 C19 1.485(13) . ?
N1 C20 1.490(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.515(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 C16 1.50(2) . ?
C13 C15 1.514(19) . ?
C13 C14 1.479(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 C12 1.498(18) . ?
C9 C10 1.497(19) . ?
C9 C11 1.59(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C5 C8 1.52(2) . ?
C5 C7 1.486(18) . ?
C5 C6 1.499(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1 C4 1.488(16) . ?
C1 C2 1.547(16) . ?
C1 C3 1.524(19) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Cu2 O15 2.117(6) . ?
Cu2 O10 2.006(7) . ?
Cu2 O11 1.980(6) . ?
Cu2 N4 2.045(10) . ?
Cu2 N3 2.032(8) . ?
P4 O15 1.499(6) . ?
P4 O18 1.583(6) . ?
P4 O17 1.577(6) . ?
P4 O16 1.494(6) . ?
P3 O11 1.508(6) . ?
P3 O14 1.587(6) . ?
P3 O13 1.575(6) . ?
P3 O12 1.498(7) . ?
O10 H10D 0.67(5) . ?
O10 H10E 1.18(13) . ?
O18 C35 1.473(11) . ?
O17 C31 1.483(12) . ?
O14 C27 1.483(14) . ?
O13 C23 1.483(13) . ?
N4 C40 1.437(15) . ?
N4 C43 1.46(2) . ?
N4 C44 1.527(14) . ?
N3 C39 1.499(16) . ?
N3 C42 1.543(14) . ?
N3 C41 1.446(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.54(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C35 C37 1.489(17) . ?
C35 C38 1.515(19) . ?
C35 C36 1.522(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C31 C32 1.499(14) . ?
C31 C34 1.524(14) . ?
C31 C33 1.506(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C27 C30 1.57(2) . ?
C27 C29 1.555(19) . ?
C27 C28 1.48(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C23 C24 1.534(18) . ?
C23 C25 1.500(16) . ?
C23 C26 1.526(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
O6 Cu1 O1 93.0(3) . . ?
O6 Cu1 O2 106.7(3) . . ?
O6 Cu1 N2 87.7(3) . . ?
O6 Cu1 N1 153.1(3) . . ?
O1 Cu1 O2 93.2(3) . . ?
O1 Cu1 N2 171.9(3) . . ?
O1 Cu1 N1 90.0(3) . . ?
N2 Cu1 O2 94.3(2) . . ?
N2 Cu1 N1 85.8(3) . . ?
N1 Cu1 O2 99.8(3) . . ?
O6 P2 O9 110.3(4) . . ?
O6 P2 O8 102.8(4) . . ?
O9 P2 O8 99.3(4) . . ?
O7 P2 O6 115.4(4) . . ?
O7 P2 O9 111.5(4) . . ?
O7 P2 O8 116.2(5) . . ?
O2 P1 O5 106.6(3) . . ?
O2 P1 O4 111.0(4) . . ?
O2 P1 O3 116.6(4) . . ?
O5 P1 O4 105.9(4) . . ?
O3 P1 O5 110.1(4) . . ?
O3 P1 O4 106.1(4) . . ?
P2 O6 Cu1 133.9(4) . . ?
Cu1 O1 H1A 111(6) . . ?
Cu1 O1 H1B 110(7) . . ?
H1A O1 H1B 104(9) . . ?
P1 O2 Cu1 126.9(3) . . ?
C13 O9 P2 126.3(7) . . ?
C9 O8 P2 133.0(9) . . ?
C5 O5 P1 127.8(7) . . ?
C1 O4 P1 127.0(6) . . ?
C18 N2 Cu1 104.8(5) . . ?
C21 N2 Cu1 112.2(5) . . ?
C21 N2 C18 111.4(7) . . ?
C22 N2 Cu1 112.0(5) . . ?
C22 N2 C18 108.3(7) . . ?
C22 N2 C21 108.0(8) . . ?
C17 N1 Cu1 106.4(5) . . ?
C19 N1 Cu1 111.2(6) . . ?
C19 N1 C17 108.9(7) . . ?
C19 N1 C20 110.6(9) . . ?
C20 N1 Cu1 110.1(6) . . ?
C20 N1 C17 109.5(8) . . ?
N2 C18 H18A 110.1 . . ?
N2 C18 H18B 110.1 . . ?
N2 C18 C17 108.2(7) . . ?
H18A C18 H18B 108.4 . . ?
C17 C18 H18A 110.1 . . ?
C17 C18 H18B 110.1 . . ?
N1 C17 C18 108.9(7) . . ?
N1 C17 H17A 109.9 . . ?
N1 C17 H17B 109.9 . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C13 C16 110.8(10) . . ?
O9 C13 C15 104.3(11) . . ?
O9 C13 C14 110.7(10) . . ?
C16 C13 C15 109.3(12) . . ?
C14 C13 C16 112.1(13) . . ?
C14 C13 C15 109.3(12) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O8 C9 C12 113.3(10) . . ?
O8 C9 C10 106.5(13) . . ?
O8 C9 C11 111.1(11) . . ?
C12 C9 C11 103.8(13) . . ?
C10 C9 C12 114.7(13) . . ?
C10 C9 C11 107.3(12) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C5 C8 106.4(11) . . ?
O5 C5 C7 104.6(11) . . ?
O5 C5 C6 110.6(11) . . ?
C7 C5 C8 113.6(16) . . ?
C7 C5 C6 109.9(13) . . ?
C6 C5 C8 111.4(15) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C1 C4 110.6(11) . . ?
O4 C1 C2 102.6(10) . . ?
O4 C1 C3 108.5(11) . . ?
C4 C1 C2 110.6(12) . . ?
C4 C1 C3 113.4(12) . . ?
C3 C1 C2 110.6(13) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O10 Cu2 O15 93.2(3) . . ?
O10 Cu2 N4 87.5(4) . . ?
O10 Cu2 N3 171.8(4) . . ?
O11 Cu2 O15 105.6(2) . . ?
O11 Cu2 O10 92.8(3) . . ?
O11 Cu2 N4 145.5(4) . . ?
O11 Cu2 N3 88.7(3) . . ?
N4 Cu2 O15 108.8(4) . . ?
N3 Cu2 O15 94.2(3) . . ?
N3 Cu2 N4 86.7(4) . . ?
O15 P4 O18 105.1(3) . . ?
O15 P4 O17 111.2(3) . . ?
O17 P4 O18 105.6(4) . . ?
O16 P4 O15 116.9(4) . . ?
O16 P4 O18 110.5(3) . . ?
O16 P4 O17 107.0(3) . . ?
O11 P3 O14 105.2(4) . . ?
O11 P3 O13 109.9(4) . . ?
O13 P3 O14 106.3(4) . . ?
O12 P3 O11 116.8(4) . . ?
O12 P3 O14 111.7(4) . . ?
O12 P3 O13 106.6(4) . . ?
P4 O15 Cu2 128.8(4) . . ?
Cu2 O10 H10D 102(5) . . ?
Cu2 O10 H10E 117(7) . . ?
H10D O10 H10E 97(8) . . ?
P3 O11 Cu2 127.6(4) . . ?
C35 O18 P4 128.5(6) . . ?
C31 O17 P4 128.2(6) . . ?
C27 O14 P3 126.8(7) . . ?
C23 O13 P3 128.9(6) . . ?
C40 N4 Cu2 108.2(8) . . ?
C40 N4 C43 106.3(12) . . ?
C40 N4 C44 112.6(11) . . ?
C43 N4 Cu2 114.9(11) . . ?
C43 N4 C44 107.7(13) . . ?
C44 N4 Cu2 107.2(7) . . ?
C39 N3 Cu2 101.2(8) . . ?
C39 N3 C42 110.0(10) . . ?
C42 N3 Cu2 111.3(7) . . ?
C41 N3 Cu2 112.0(6) . . ?
C41 N3 C39 117.1(11) . . ?
C41 N3 C42 105.4(10) . . ?
N4 C40 H40A 110.3 . . ?
N4 C40 H40B 110.3 . . ?
N4 C40 C39 107.3(11) . . ?
H40A C40 H40B 108.5 . . ?
C39 C40 H40A 110.3 . . ?
C39 C40 H40B 110.3 . . ?
N3 C39 C40 108.8(12) . . ?
N3 C39 H39A 109.9 . . ?
N3 C39 H39B 109.9 . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O18 C35 C37 103.6(10) . . ?
O18 C35 C38 111.3(10) . . ?
O18 C35 C36 108.9(9) . . ?
C37 C35 C38 112.2(14) . . ?
C37 C35 C36 112.6(13) . . ?
C38 C35 C36 108.2(14) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O17 C31 C32 108.4(9) . . ?
O17 C31 C34 110.0(9) . . ?
O17 C31 C33 104.6(9) . . ?
C32 C31 C34 111.7(9) . . ?
C32 C31 C33 109.7(9) . . ?
C33 C31 C34 112.2(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O14 C27 C30 107.1(11) . . ?
O14 C27 C29 102.3(11) . . ?
C29 C27 C30 112.3(14) . . ?
C28 C27 O14 110.7(12) . . ?
C28 C27 C30 112.2(15) . . ?
C28 C27 C29 111.6(15) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O13 C23 C24 107.2(8) . . ?
O13 C23 C25 103.8(11) . . ?
O13 C23 C26 113.3(10) . . ?
C25 C23 C24 112.9(13) . . ?
C25 C23 C26 110.4(11) . . ?
C26 C23 C24 109.2(11) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
_geom_hbond_publ_flag
O1 H1A O3 0.74(7) 1.90(7) 2.614(10) 162(8) . yes
O1 H1B O7 1.22(3) 1.50(6) 2.659(10) 156(12) . yes
O10 H10D O16 0.67(5) 1.99(5) 2.653(10) 174(7) . yes
O10 H10E O12 1.18(13) 1.57(13) 2.571(10) 138(10) . yes

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
Cu1 N2 C18 C17 49.3(8) . . . . ?
Cu1 N1 C17 C18 32.3(9) . . . . ?
P2 O9 C13 C16 -45.6(14) . . . . ?
P2 O9 C13 C15 -163.2(9) . . . . ?
P2 O9 C13 C14 79.3(13) . . . . ?
P2 O8 C9 C12 -86.3(15) . . . . ?
P2 O8 C9 C10 146.7(12) . . . . ?
P2 O8 C9 C11 30.1(17) . . . . ?
P1 O5 C5 C8 81.2(15) . . . . ?
P1 O5 C5 C7 -158.3(11) . . . . ?
P1 O5 C5 C6 -40.0(16) . . . . ?
P1 O4 C1 C4 -41.4(15) . . . . ?
P1 O4 C1 C2 -159.4(9) . . . . ?
P1 O4 C1 C3 83.6(12) . . . . ?
O6 P2 O9 C13 88.3(8) . . . . ?
O6 P2 O8 C9 170.0(11) . . . . ?
O2 P1 O5 C5 -162.1(9) . . . . ?
O2 P1 O4 C1 -33.1(11) . . . . ?
O9 P2 O6 Cu1 -114.6(6) . . . . ?
O9 P2 O8 C9 56.6(12) . . . . ?
O8 P2 O6 Cu1 140.3(6) . . . . ?
O8 P2 O9 C13 -164.3(8) . . . . ?
O7 P2 O6 Cu1 12.9(8) . . . . ?
O7 P2 O9 C13 -41.3(9) . . . . ?
O7 P2 O8 C9 -63.1(13) . . . . ?
O5 P1 O2 Cu1 127.6(5) . . . . ?
O5 P1 O4 C1 82.2(10) . . . . ?
O4 P1 O2 Cu1 -117.5(5) . . . . ?
O4 P1 O5 C5 79.5(10) . . . . ?
O3 P1 O2 Cu1 4.1(6) . . . . ?
O3 P1 O5 C5 -34.7(10) . . . . ?
O3 P1 O4 C1 -160.7(10) . . . . ?
N2 C18 C17 N1 -55.8(10) . . . . ?
C21 N2 C18 C17 -72.3(9) . . . . ?
C22 N2 C18 C17 169.0(8) . . . . ?
C19 N1 C17 C18 152.3(9) . . . . ?
C20 N1 C17 C18 -86.6(10) . . . . ?
Cu2 N4 C40 C39 -33.0(14) . . . . ?
Cu2 N3 C39 C40 -50.1(13) . . . . ?
P4 O18 C35 C37 169.5(11) . . . . ?
P4 O18 C35 C38 -69.8(14) . . . . ?
P4 O18 C35 C36 49.4(14) . . . . ?
P4 O17 C31 C32 -77.9(10) . . . . ?
P4 O17 C31 C34 44.5(11) . . . . ?
P4 O17 C31 C33 165.1(7) . . . . ?
P3 O14 C27 C30 75.7(14) . . . . ?
P3 O14 C27 C29 -166.0(11) . . . . ?
P3 O14 C27 C28 -46.9(17) . . . . ?
P3 O13 C23 C24 79.8(11) . . . . ?
P3 O13 C23 C25 -160.5(10) . . . . ?
P3 O13 C23 C26 -40.7(14) . . . . ?
O15 P4 O18 C35 161.5(8) . . . . ?
O15 P4 O17 C31 30.1(9) . . . . ?
O11 P3 O14 C27 -154.3(10) . . . . ?
O11 P3 O13 C23 -39.8(9) . . . . ?
O18 P4 O15 Cu2 -106.5(5) . . . . ?
O18 P4 O17 C31 -83.4(8) . . . . ?
O17 P4 O15 Cu2 139.8(4) . . . . ?
O17 P4 O18 C35 -80.9(9) . . . . ?
O16 P4 O15 Cu2 16.5(6) . . . . ?
O16 P4 O18 C35 34.5(9) . . . . ?
O16 P4 O17 C31 158.8(7) . . . . ?
O14 P3 O11 Cu2 102.9(5) . . . . ?
O14 P3 O13 C23 73.5(9) . . . . ?
O13 P3 O11 Cu2 -143.1(4) . . . . ?
O13 P3 O14 C27 89.2(11) . . . . ?
O12 P3 O11 Cu2 -21.5(6) . . . . ?
O12 P3 O14 C27 -26.7(11) . . . . ?
O12 P3 O13 C23 -167.2(8) . . . . ?
N4 C40 C39 N3 58.0(16) . . . . ?
C43 N4 C40 C39 -157.0(14) . . . . ?
C44 N4 C40 C39 85.3(15) . . . . ?
C42 N3 C39 C40 67.6(14) . . . . ?
C41 N3 C39 C40 -172.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.811
