#------------------------------------------------------------------------------
#$Date: 2025-12-11 01:07:14 +0100 (Thu 11 de Dec de 2025) $
#$Revision: 304170 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720003
loop_
_publ_author_name
'Chaudhary, Savi'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Ligand-Mediated Modulation in Copper(II) Complexes for Four-Electron
 Oxygen Reduction in Neutral Medium
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT01736J
_journal_year                    2026
_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_name_systematic        RM-SA-98-RE
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-08-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2025-09-02 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.490(7)
_cell_angle_beta                 107.483(7)
_cell_angle_gamma                110.675(7)
_cell_formula_units_Z            1
_cell_length_a                   10.347(3)
_cell_length_b                   11.574(3)
_cell_length_c                   16.044(4)
_cell_measurement_reflns_used    5556
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      20.622
_cell_measurement_theta_min      2.161
_cell_volume                     1695.7(8)
_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)'
_diffrn_ambient_temperature      150.0
_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_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
_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_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
_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_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0548
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4036
_reflns_number_total             5974
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01736j2.cif
_cod_data_source_block           rm_sa_98_re_0m_b
_cod_original_cell_volume        1695.7(7)
_cod_database_code               7720003
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.664
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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) . . . . ?
