#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179385 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/82/4328299.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_4328299
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Tapas Senapati'
'Atanu Dey'
'Sourav Das'
'Marguerite Kalisz'
'Rodolphe Clérac'
_publ_contact_author_address
;Head, Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
Uttarpradesh
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_fax         '+91-512-259 7436'
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_contact_author_phone       '+91-512-259 7259'
_publ_section_title
;
 Cyclo- and Carbophosphazene-Supported Ligands for the Assembly of
 Heterometallic (Cu2+/Ca2+, Cu2+/Dy3+, Cu2+/Tb3+) Complexes: Synthesis,
 Structure, and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2031
_journal_page_last               2038
_journal_paper_doi               10.1021/ic201463g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C48 H68 Ca2 Cu2 N22 O22 P2, 4(O)'
_chemical_formula_sum            'C48 H68 Ca2 Cu2 N22 O26 P2'
_chemical_formula_weight         1638.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.471(5)
_cell_angle_beta                 105.804(5)
_cell_angle_gamma                102.044(5)
_cell_formula_units_Z            1
_cell_length_a                   10.130(5)
_cell_length_b                   13.630(5)
_cell_length_c                   14.017(5)
_cell_measurement_reflns_used    2732
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.20
_cell_volume                     1697.9(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9446
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.9317
_exptl_absorpt_correction_T_min  0.8395
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1316P)²+1.2783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.2126
_reflns_number_gt                5030
_reflns_number_total             6490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201463g_si_001_4.cif
_cod_data_source_block           Compound_5
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4328299
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.0964(5) 0.4408(4) 0.7471(4) 0.0224(10) Uani 1 1 d .
C2 C 0.2882(5) 0.3819(4) 0.7221(4) 0.0248(10) Uani 1 1 d .
C3 C -0.0966(6) 0.5052(6) 0.7894(5) 0.0462(17) Uani 1 1 d .
H3A H -0.0986 0.5784 0.7961 0.069 Uiso 1 1 calc R
H3B H -0.1391 0.4821 0.8375 0.069 Uiso 1 1 calc R
H3C H -0.1521 0.4562 0.7159 0.069 Uiso 1 1 calc R
C4 C 0.1485(6) 0.5693(4) 0.9264(4) 0.0325(12) Uani 1 1 d .
H4A H 0.1270 0.5339 0.9747 0.049 Uiso 1 1 calc R
H4B H 0.1349 0.6404 0.9466 0.049 Uiso 1 1 calc R
H4C H 0.2487 0.5773 0.9309 0.049 Uiso 1 1 calc R
C5 C 0.4969(5) 0.3304(5) 0.7002(5) 0.0349(13) Uani 1 1 d .
H5A H 0.4512 0.2528 0.6786 0.052 Uiso 1 1 calc R
H5B H 0.5994 0.3494 0.7422 0.052 Uiso 1 1 calc R
H5C H 0.4872 0.3494 0.6368 0.052 Uiso 1 1 calc R
C6 C 0.5163(6) 0.4605(5) 0.8710(5) 0.0399(14) Uani 1 1 d .
H6A H 0.4617 0.5036 0.9018 0.060 Uiso 1 1 calc R
H6B H 0.6021 0.5083 0.8695 0.060 Uiso 1 1 calc R
H6C H 0.5460 0.4183 0.9142 0.060 Uiso 1 1 calc R
C7 C -0.0491(6) 0.1300(4) 0.5895(4) 0.0293(11) Uani 1 1 d .
H7A H -0.1391 0.0715 0.5662 0.044 Uiso 1 1 calc R
H7B H -0.0307 0.1793 0.6612 0.044 Uiso 1 1 calc R
H7C H 0.0309 0.0999 0.5902 0.044 Uiso 1 1 calc R
C8 C -0.2090(5) 0.0476(4) 0.3643(4) 0.0220(10) Uani 1 1 d .
H8 H -0.2742 0.0492 0.4019 0.026 Uiso 1 1 calc R
C9 C -0.2571(5) -0.0384(4) 0.2632(4) 0.0199(9) Uani 1 1 d .
C10 C -0.4032(5) -0.1008(4) 0.2203(4) 0.0273(11) Uani 1 1 d .
H10 H -0.4666 -0.0836 0.2568 0.033 Uiso 1 1 calc R
C11 C -0.4547(6) -0.1869(4) 0.1254(4) 0.0344(13) Uani 1 1 d .
H11 H -0.5539 -0.2279 0.0960 0.041 Uiso 1 1 calc R
C12 C -0.3617(6) -0.2143(4) 0.0721(4) 0.0286(11) Uani 1 1 d .
H12 H -0.3969 -0.2740 0.0070 0.034 Uiso 1 1 calc R
C13 C -0.2187(5) -0.1539(4) 0.1153(4) 0.0245(10) Uani 1 1 d .
C14 C -0.1614(5) -0.0633(4) 0.2105(4) 0.0202(9) Uani 1 1 d .
C15 C -0.1519(6) -0.2791(4) -0.0076(4) 0.0371(13) Uani 1 1 d .
H15A H -0.1776 -0.3320 0.0245 0.056 Uiso 1 1 calc R
H15B H -0.0675 -0.2862 -0.0270 0.056 Uiso 1 1 calc R
H15C H -0.2332 -0.2918 -0.0714 0.056 Uiso 1 1 calc R
C16 C -0.0894(6) 0.3577(4) 0.3983(4) 0.0274(11) Uani 1 1 d .
H16A H -0.0702 0.4062 0.3603 0.041 Uiso 1 1 calc R
H16B H -0.1418 0.3844 0.4440 0.041 Uiso 1 1 calc R
H16C H -0.1477 0.2855 0.3467 0.041 Uiso 1 1 calc R
C17 C 0.2310(5) 0.3644(4) 0.3983(4) 0.0205(9) Uani 1 1 d .
H17 H 0.2539 0.4387 0.4382 0.025 Uiso 1 1 calc R
C18 C 0.3240(5) 0.3327(4) 0.3411(4) 0.0220(10) Uani 1 1 d .
C19 C 0.4453(6) 0.4143(4) 0.3543(4) 0.0317(12) Uani 1 1 d .
H19 H 0.4625 0.4864 0.3983 0.038 Uiso 1 1 calc R
C20 C 0.5389(6) 0.3900(5) 0.3036(5) 0.0352(13) Uani 1 1 d .
H20 H 0.6228 0.4451 0.3150 0.042 Uiso 1 1 calc R
C21 C 0.5125(6) 0.2855(5) 0.2356(4) 0.0312(12) Uani 1 1 d .
H21 H 0.5768 0.2701 0.1994 0.037 Uiso 1 1 calc R
C22 C 0.3926(5) 0.2040(4) 0.2207(4) 0.0262(11) Uani 1 1 d .
C23 C 0.2967(5) 0.2262(4) 0.2750(4) 0.0239(10) Uani 1 1 d .
C24 C 0.4573(6) 0.0695(5) 0.1090(4) 0.0349(13) Uani 1 1 d .
H24A H 0.4631 0.1045 0.0575 0.052 Uiso 1 1 calc R
H24B H 0.4260 -0.0088 0.0727 0.052 Uiso 1 1 calc R
H24C H 0.5524 0.0925 0.1646 0.052 Uiso 1 1 calc R
Ca1 Ca 0.11471(11) -0.03141(8) 0.13591(8) 0.0255(3) Uani 1 1 d .
Cu1 Cu 0.05657(6) 0.14041(4) 0.33691(4) 0.0194(2) Uani 1 1 d .
H10B H 0.235(8) 0.168(6) 0.516(6) 0.04(2) Uiso 1 1 d .
N1 N 0.2183(4) 0.3152(3) 0.6207(3) 0.0233(9) Uani 1 1 d .
N2 N -0.0010(4) 0.3866(3) 0.6480(3) 0.0228(9) Uani 1 1 d .
N3 N 0.2345(4) 0.4430(3) 0.7863(3) 0.0250(9) Uani 1 1 d .
N4 N 0.0510(4) 0.5036(4) 0.8169(3) 0.0280(9) Uani 1 1 d .
N5 N 0.4269(4) 0.3889(4) 0.7641(3) 0.0298(10) Uani 1 1 d .
N6 N -0.0615(4) 0.1886(3) 0.5160(3) 0.0199(8) Uani 1 1 d .
N7 N -0.0856(4) 0.1234(3) 0.4097(3) 0.0183(8) Uani 1 1 d .
N8 N 0.0475(4) 0.3529(3) 0.4636(3) 0.0193(8) Uani 1 1 d .
N9 N 0.1183(4) 0.2984(3) 0.3991(3) 0.0205(8) Uani 1 1 d .
N10 N 0.1313(5) -0.1215(3) -0.0760(3) 0.0261(9) Uani 1 1 d .
N11 N 0.2542(5) -0.1441(5) 0.2642(4) 0.0422(12) Uani 1 1 d .
O1 O -0.0218(3) -0.0106(3) 0.2476(2) 0.0210(7) Uani 1 1 d .
O2 O 0.1844(4) 0.1441(3) 0.2565(3) 0.0259(8) Uani 1 1 d .
O3 O 0.1841(4) -0.1544(3) -0.0033(3) 0.0361(9) Uani 1 1 d .
O4 O 0.0695(4) -0.0510(3) -0.0519(3) 0.0291(8) Uani 1 1 d .
O5 O 0.1399(4) -0.1557(3) -0.1643(3) 0.0338(9) Uani 1 1 d .
O6 O 0.3551(4) 0.0990(3) 0.1563(3) 0.0315(8) Uani 1 1 d .
O7 O 0.3045(4) -0.0466(4) 0.2761(3) 0.0415(10) Uani 1 1 d .
O8 O 0.1429(5) -0.1990(4) 0.1856(3) 0.0444(10) Uani 1 1 d .
O9 O 0.3128(5) -0.1819(4) 0.3299(4) 0.0578(13) Uani 1 1 d .
O10 O 0.2289(4) 0.1272(3) 0.4791(3) 0.0265(8) Uani 1 1 d .
H10A H 0.3060 0.1302 0.4670 0.040 Uiso 1 1 calc R
O11 O -0.1187(4) -0.1727(3) 0.0672(3) 0.0299(8) Uani 1 1 d .
O12 O 0.5009(5) 0.1240(5) 0.4544(4) 0.0748(18) Uani 1 1 d .
O13 O 0.6842(5) 0.3569(5) 0.5370(4) 0.0667(15) Uani 1 1 d .
P1 P 0.05472(12) 0.31321(10) 0.56730(9) 0.0197(3) Uani 1 1 d .
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'
Ca Ca 0.2262 0.3064 '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'
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
N3 C1 N2 128.9(4) . .
N3 C1 N4 115.0(4) . .
N2 C1 N4 116.0(4) . .
N5 C2 N1 116.1(4) . .
N5 C2 N3 116.5(4) . .
N1 C2 N3 127.4(4) . .
N7 C8 C9 126.7(4) . .
C10 C9 C14 120.7(4) . .
C10 C9 C8 117.4(4) . .
C14 C9 C8 121.9(4) . .
C11 C10 C9 120.1(5) . .
C10 C11 C12 120.4(5) . .
C13 C12 C11 119.1(4) . .
C12 C13 O11 123.5(4) . .
C12 C13 C14 122.7(4) . .
O11 C13 C14 113.7(4) . .
O1 C14 C9 124.1(4) . .
O1 C14 C13 118.8(4) . .
C9 C14 C13 116.9(4) . .
N9 C17 C18 124.7(4) . .
C19 C18 C23 120.4(4) . .
C19 C18 C17 116.8(5) . .
C23 C18 C17 122.8(4) . .
C20 C19 C18 120.0(5) . .
C19 C20 C21 120.8(5) . .
C22 C21 C20 120.1(5) . .
O6 C22 C21 125.5(4) . .
O6 C22 C23 114.2(4) . .
C21 C22 C23 120.3(5) . .
O2 C23 C18 124.8(4) . .
O2 C23 C22 116.8(4) . .
C18 C23 C22 118.4(4) . .
O2 Ca1 O1 67.07(11) . .
O2 Ca1 O7 82.35(14) . .
O1 Ca1 O7 89.61(13) . .
O2 Ca1 O11 128.83(12) . .
O1 Ca1 O11 65.71(11) . .
O7 Ca1 O11 115.54(14) . .
O2 Ca1 O4 115.86(13) . .
O1 Ca1 O4 134.56(12) . .
O7 Ca1 O4 135.48(13) . .
O11 Ca1 O4 85.37(12) . .
O2 Ca1 O3 142.93(13) . .
O1 Ca1 O3 149.40(13) . .
O7 Ca1 O3 89.70(14) . .
O11 Ca1 O3 87.19(13) . .
O4 Ca1 O3 50.55(12) . .
O2 Ca1 O4 75.53(12) . 2
O1 Ca1 O4 76.19(11) . 2
O7 Ca1 O4 157.02(13) . 2
O11 Ca1 O4 75.24(13) . 2
O4 Ca1 O4 62.47(12) . 2
O3 Ca1 O4 111.74(12) . 2
O2 Ca1 O6 62.83(11) . .
O1 Ca1 O6 128.50(12) . .
O7 Ca1 O6 73.04(14) . .
O11 Ca1 O6 164.85(12) . .
O4 Ca1 O6 80.15(12) . .
O3 Ca1 O6 80.19(13) . .
O4 Ca1 O6 101.61(13) 2 .
O2 Ca1 O8 125.43(14) . .
O1 Ca1 O8 85.63(12) . .
O7 Ca1 O8 49.82(15) . .
O11 Ca1 O8 68.82(14) . .
O4 Ca1 O8 116.82(13) . .
O3 Ca1 O8 70.81(13) . .
O4 Ca1 O8 143.87(14) 2 .
O6 Ca1 O8 114.06(14) . .
O2 Ca1 N10 132.69(12) . .
O1 Ca1 N10 150.15(12) . .
O7 Ca1 N10 112.86(13) . .
O11 Ca1 N10 86.31(12) . .
O4 Ca1 N10 25.28(11) . .
O3 Ca1 N10 25.27(11) . .
O4 Ca1 N10 87.19(11) 2 .
O6 Ca1 N10 78.69(12) . .
O8 Ca1 N10 94.05(13) . .
O2 Ca1 N11 103.45(15) . .
O1 Ca1 N11 85.77(12) . .
O7 Ca1 N11 24.95(14) . .
O11 Ca1 N11 91.68(14) . .
O4 Ca1 N11 131.41(13) . .
O3 Ca1 N11 80.88(13) . .
O4 Ca1 N11 160.87(12) 2 .
O6 Ca1 N11 94.55(14) . .
O8 Ca1 N11 24.97(14) . .
N10 Ca1 N11 106.15(13) . .
O2 Ca1 Cu1 33.46(8) . .
O1 Ca1 Cu1 33.60(8) . .
O7 Ca1 Cu1 85.47(10) . .
O11 Ca1 Cu1 97.41(8) . .
O4 Ca1 Cu1 132.75(9) . .
O3 Ca1 Cu1 174.42(10) . .
O4 Ca1 Cu1 72.67(8) 2 .
O6 Ca1 Cu1 95.70(8) . .
O8 Ca1 Cu1 107.85(10) . .
N10 Ca1 Cu1 157.68(9) . .
N11 Ca1 Cu1 95.77(10) . .
O2 Cu1 O1 83.86(14) . .
O2 Cu1 N9 91.37(15) . .
O1 Cu1 N9 167.75(15) . .
O2 Cu1 N7 174.80(14) . .
O1 Cu1 N7 91.07(14) . .
N9 Cu1 N7 93.37(15) . .
O2 Cu1 O10 92.78(15) . .
O1 Cu1 O10 98.45(14) . .
N9 Cu1 O10 93.04(15) . .
N7 Cu1 O10 89.10(15) . .
O2 Cu1 Ca1 41.60(10) . .
O1 Cu1 Ca1 42.26(9) . .
N9 Cu1 Ca1 131.86(11) . .
N7 Cu1 Ca1 133.31(11) . .
O10 Cu1 Ca1 97.91(10) . .
C2 N1 P1 116.1(3) . .
C1 N2 P1 115.2(3) . .
C1 N3 C2 118.8(4) . .
C1 N4 C3 121.9(4) . .
C1 N4 C4 121.2(4) . .
C3 N4 C4 116.8(4) . .
C2 N5 C6 122.0(4) . .
C2 N5 C5 120.9(4) . .
C6 N5 C5 117.0(4) . .
N7 N6 C7 113.5(4) . .
N7 N6 P1 118.5(3) . .
C7 N6 P1 114.1(3) . .
C8 N7 N6 113.5(4) . .
C8 N7 Cu1 122.1(3) . .
N6 N7 Cu1 124.4(3) . .
N9 N8 C16 111.6(3) . .
N9 N8 P1 111.0(3) . .
C16 N8 P1 119.9(3) . .
C17 N9 N8 112.3(4) . .
C17 N9 Cu1 126.6(3) . .
N8 N9 Cu1 120.7(3) . .
O5 N10 O3 121.7(4) . .
O5 N10 O4 122.5(4) . .
O3 N10 O4 115.8(4) . .
O5 N10 Ca1 177.9(3) . .
O3 N10 Ca1 59.7(2) . .
O4 N10 Ca1 56.2(2) . .
O8 N11 O9 122.3(6) . .
O8 N11 O7 116.6(5) . .
O9 N11 O7 121.1(5) . .
O8 N11 Ca1 62.6(3) . .
O9 N11 Ca1 171.8(4) . .
O7 N11 Ca1 54.4(3) . .
C14 O1 Cu1 122.4(3) . .
C14 O1 Ca1 120.6(3) . .
Cu1 O1 Ca1 104.13(14) . .
C23 O2 Cu1 126.8(3) . .
C23 O2 Ca1 127.9(3) . .
Cu1 O2 Ca1 104.94(15) . .
N10 O3 Ca1 95.1(3) . .
N10 O4 Ca1 98.5(3) . .
N10 O4 Ca1 141.8(3) . 2
Ca1 O4 Ca1 117.53(12) . 2
C22 O6 C24 116.4(4) . .
C22 O6 Ca1 118.0(3) . .
C24 O6 Ca1 125.5(3) . .
N11 O7 Ca1 100.7(3) . .
N11 O8 Ca1 92.4(4) . .
C13 O11 C15 116.9(4) . .
C13 O11 Ca1 117.5(3) . .
C15 O11 Ca1 124.9(3) . .
N2 P1 N1 113.4(2) . .
N2 P1 N6 107.5(2) . .
N1 P1 N6 112.0(2) . .
N2 P1 N8 110.7(2) . .
N1 P1 N8 107.5(2) . .
N6 P1 N8 105.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N3 1.347(6) .
C1 N2 1.347(6) .
C1 N4 1.355(6) .
C2 N5 1.338(6) .
C2 N1 1.341(6) .
C2 N3 1.353(6) .
C3 N4 1.446(6) .
C4 N4 1.469(6) .
C5 N5 1.455(6) .
C6 N5 1.443(7) .
C7 N6 1.467(6) .
C8 N7 1.301(6) .
C8 C9 1.437(6) .
C9 C10 1.405(6) .
C9 C14 1.409(6) .
C10 C11 1.379(7) .
C11 C12 1.398(7) .
C12 C13 1.373(7) .
C13 O11 1.389(6) .
C13 C14 1.410(6) .
C14 O1 1.323(5) .
C15 O11 1.434(6) .
C16 N8 1.465(6) .
C17 N9 1.302(6) .
C17 C18 1.451(6) .
C18 C19 1.404(7) .
C18 C23 1.405(7) .
C19 C20 1.371(7) .
C20 C21 1.393(8) .
C21 C22 1.387(7) .
C22 O6 1.364(6) .
C22 C23 1.417(6) .
C23 O2 1.325(6) .
C24 O6 1.438(6) .
Ca1 O2 2.331(3) .
Ca1 O1 2.353(3) .
Ca1 O7 2.437(4) .
Ca1 O11 2.457(4) .
Ca1 O4 2.471(4) .
Ca1 O3 2.548(4) .
Ca1 O4 2.560(4) 2
Ca1 O6 2.588(4) .
Ca1 O8 2.618(5) .
Ca1 N10 2.941(4) .
Ca1 N11 2.946(5) .
Ca1 Cu1 3.3924(13) .
Cu1 O2 1.936(3) .
Cu1 O1 1.936(3) .
Cu1 N9 1.965(4) .
Cu1 N7 1.991(4) .
Cu1 O10 2.343(4) .
N1 P1 1.613(4) .
N2 P1 1.594(4) .
N6 N7 1.424(5) .
N6 P1 1.674(4) .
N8 N9 1.442(5) .
N8 P1 1.678(4) .
N10 O5 1.226(5) .
N10 O3 1.260(6) .
N10 O4 1.270(5) .
N11 O8 1.245(6) .
N11 O9 1.251(7) .
N11 O7 1.265(7) .
O4 Ca1 2.560(4) 2
