#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:27:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179791 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/87/7008754.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_7008754
loop_
_publ_author_name
'Füzerová, Silvia'
'Kotek, Jan'
'Císarová, Ivana'
'Hermann, Petr'
'Binnemans, Koen'
'Lukes, Ivan'
_publ_section_title
;
 Cyclam (1,4,8,11-tetraazacyclotetradecane) with one methylphosphonate
 pendant arm: a new ligand for selective copper(ii) binding.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2908
_journal_page_last               2915
_journal_paper_doi               10.1039/b507062g
_journal_year                    2005
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety
;
C11 H27 Cu N4 O3 P, C11 H26 Cu N4 O3 P, 6(H2 O), 3(Br)
;
_chemical_formula_sum            'C22 H65 Br3 Cu2 N8 O12 P2'
_chemical_formula_weight         1062.57
_chemical_name_common
;
bis(((1,4,8,11-tetraazacyclotetradecane-1-
yl)methylphosphonate)copper(ii)) trihydrobromide hexahydrate
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2y'
_symmetry_space_group_name_H-M   'P 1 m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.0439(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.06410(10)
_cell_length_b                   26.5943(4)
_cell_length_c                   9.47850(10)
_cell_measurement_reflns_used    31385
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2035.00(5)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33661
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.130
_exptl_absorpt_correction_T_max  0.72643
_exptl_absorpt_correction_T_min  0.24603
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9505
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      4.542
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0194P)²+1.2920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                8908
_reflns_number_total             9505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507062g.txt
_cod_data_source_block           cum
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 
;
_cod_original_cell_volume        2035.00(4)
_cod_original_sg_symbol_H-M      'P m'
_cod_database_code               7008754
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.48428(17) 0.62370(5) 0.24170(15) 0.0146(3) Uani 1 1 d . . .
N1A N 0.7159(12) 0.6504(4) 0.2791(11) 0.017(2) Uani 1 1 d . . .
C2A C 0.8323(15) 0.6255(5) 0.4294(14) 0.023(3) Uani 1 1 d . . .
H21A H 0.9375 0.6431 0.4747 0.028 Uiso 1 1 calc R . .
H22A H 0.8518 0.5912 0.4078 0.028 Uiso 1 1 calc R . .
C3A C 0.7614(16) 0.6256(5) 0.5456(15) 0.023(3) Uani 1 1 d . . .
H31A H 0.8350 0.6079 0.6414 0.028 Uiso 1 1 calc R . .
H32A H 0.7487 0.6599 0.5735 0.028 Uiso 1 1 calc R . .
N4A N 0.5988(12) 0.6004(4) 0.4699(11) 0.017(2) Uani 1 1 d . . .
H41A H 0.6190 0.5669 0.4682 0.020 Uiso 1 1 calc R . .
C5A C 0.5054(16) 0.6063(5) 0.5618(14) 0.021(3) Uani 1 1 d . . .
H51A H 0.4866 0.6418 0.5710 0.026 Uiso 1 1 calc R . .
H52A H 0.5706 0.5931 0.6678 0.026 Uiso 1 1 calc R . .
C6A C 0.3397(16) 0.5792(5) 0.4849(15) 0.023(3) Uani 1 1 d . . .
H61A H 0.2935 0.5784 0.5592 0.027 Uiso 1 1 calc R . .
H62A H 0.3586 0.5446 0.4642 0.027 Uiso 1 1 calc R . .
C7A C 0.2133(16) 0.6027(5) 0.3307(15) 0.023(3) Uani 1 1 d . . .
H71A H 0.1063 0.5871 0.2995 0.027 Uiso 1 1 calc R . .
H72A H 0.2027 0.6382 0.3478 0.027 Uiso 1 1 calc R . .
N8A N 0.2604(13) 0.5969(4) 0.2016(11) 0.019(2) Uani 1 1 d . . .
H81A H 0.2607 0.5633 0.1830 0.022 Uiso 1 1 calc R . .
C9A C 0.1400(16) 0.6202(5) 0.0519(15) 0.024(3) Uani 1 1 d . . .
H91A H 0.1233 0.6553 0.0687 0.029 Uiso 1 1 calc R . .
H92A H 0.0342 0.6030 0.0113 0.029 Uiso 1 1 calc R . .
C10A C 0.2120(17) 0.6156(6) -0.0637(15) 0.026(3) Uani 1 1 d . . .
H10A H 0.2209 0.5805 -0.0861 0.031 Uiso 1 1 calc R . .
H10X H 0.1405 0.6323 -0.1625 0.031 Uiso 1 1 calc RD . .
N11A N 0.3773(13) 0.6392(4) 0.0077(11) 0.017(2) Uani 1 1 d . . .
H11A H 0.3611 0.6730 -0.0024 0.020 Uiso 1 1 calc R . .
C12A C 0.4707(18) 0.6255(5) -0.0805(15) 0.023(3) Uani 1 1 d . . .
H12A H 0.4062 0.6345 -0.1911 0.027 Uiso 1 1 calc R . .
H12X H 0.4884 0.5894 -0.0744 0.027 Uiso 1 1 calc R . .
C13A C 0.6376(17) 0.6523(5) -0.0133(15) 0.025(3) Uani 1 1 d . . .
H13A H 0.6862 0.6470 -0.0846 0.030 Uiso 1 1 calc R . .
H13X H 0.6190 0.6882 -0.0106 0.030 Uiso 1 1 calc R . .
C14A C 0.7603(17) 0.6355(5) 0.1506(15) 0.022(3) Uani 1 1 d . . .
H14A H 0.7700 0.5992 0.1508 0.027 Uiso 1 1 calc R . .
H14X H 0.8679 0.6496 0.1747 0.027 Uiso 1 1 calc R . .
C15A C 0.7299(16) 0.7065(5) 0.2986(16) 0.024(3) Uani 1 1 d . . .
H15A H 0.7288 0.7208 0.2039 0.029 Uiso 1 1 calc R . .
H15X H 0.8369 0.7142 0.3863 0.029 Uiso 1 1 calc R . .
P1A P 0.5716(4) 0.73822(12) 0.3335(4) 0.0161(6) Uani 1 1 d . . .
O11A O 0.4430(10) 0.7008(3) 0.3224(9) 0.0175(17) Uani 1 1 d . . .
O12A O 0.6613(12) 0.7654(4) 0.4922(10) 0.024(2) Uani 1 1 d D . .
H12P H 0.65(3) 0.757(8) 0.583(17) 0.07(7) Uiso 1 1 d D . .
O13A O 0.5027(12) 0.7810(4) 0.2095(11) 0.028(2) Uani 1 1 d D . .
H13P H 0.437(19) 0.768(6) 0.115(13) 0.05(5) Uiso 1 1 d D . .
Cu1B Cu 0.26879(17) 0.87630(5) 0.65919(15) 0.0140(3) Uani 1 1 d . . .
N1B N 0.0676(12) 0.8532(4) 0.6943(11) 0.015(2) Uani 1 1 d . . .
C2B C 0.0926(16) 0.8812(5) 0.8404(15) 0.021(3) Uani 1 1 d . . .
H21B H 0.0259 0.8661 0.8852 0.025 Uiso 1 1 calc R . .
H22B H 0.0576 0.9158 0.8136 0.025 Uiso 1 1 calc R . .
C3B C 0.2727(18) 0.8796(5) 0.9600(15) 0.022(3) Uani 1 1 d . . .
H31B H 0.2904 0.8991 1.0528 0.027 Uiso 1 1 calc R . .
H32B H 0.3065 0.8452 0.9928 0.027 Uiso 1 1 calc R . .
N4B N 0.3706(12) 0.9009(4) 0.8848(11) 0.016(2) Uani 1 1 d . . .
H41B H 0.3550 0.9348 0.8805 0.019 Uiso 1 1 calc R . .
C5B C 0.5499(16) 0.8923(5) 0.9806(15) 0.023(3) Uani 1 1 d . . .
H51B H 0.5722 0.8564 0.9885 0.027 Uiso 1 1 calc R . .
H52B H 0.5848 0.9051 1.0868 0.027 Uiso 1 1 calc R . .
C6B C 0.6486(16) 0.9180(5) 0.9074(15) 0.025(3) Uani 1 1 d . . .
H61B H 0.7651 0.9171 0.9829 0.030 Uiso 1 1 calc R . .
H62B H 0.6154 0.9530 0.8881 0.030 Uiso 1 1 calc R . .
C7B C 0.6269(15) 0.8944(5) 0.7525(15) 0.023(3) Uani 1 1 d . . .
H71B H 0.7061 0.9093 0.7223 0.027 Uiso 1 1 calc R . .
H72B H 0.6504 0.8587 0.7688 0.027 Uiso 1 1 calc R . .
N8B N 0.4585(12) 0.9015(4) 0.6231(12) 0.018(2) Uani 1 1 d . . .
H81B H 0.4436 0.9352 0.6061 0.021 Uiso 1 1 calc R . .
C9B C 0.4383(18) 0.8789(5) 0.4728(16) 0.025(3) Uani 1 1 d . . .
H91B H 0.4724 0.8439 0.4893 0.030 Uiso 1 1 calc R . .
H92B H 0.5063 0.8966 0.4342 0.030 Uiso 1 1 calc R . .
C10B C 0.2587(18) 0.8827(5) 0.3545(15) 0.026(3) Uani 1 1 d . . .
H10B H 0.2284 0.9177 0.3280 0.031 Uiso 1 1 calc R . .
H10Y H 0.2390 0.8649 0.2582 0.031 Uiso 1 1 calc R . .
N11B N 0.1574(13) 0.8603(4) 0.4253(11) 0.019(2) Uani 1 1 d . . .
H11B H 0.1633 0.8263 0.4169 0.022 Uiso 1 1 calc R . .
C12B C -0.0192(17) 0.8741(5) 0.3331(15) 0.025(3) Uani 1 1 d . . .
H12B H -0.0582 0.8639 0.2237 0.030 Uiso 1 1 calc R . .
H12Y H -0.0305 0.9104 0.3351 0.030 Uiso 1 1 calc R . .
C13B C -0.1245(16) 0.8494(5) 0.3997(15) 0.026(3) Uani 1 1 d . . .
H13B H -0.2402 0.8547 0.3260 0.032 Uiso 1 1 calc R . .
H13Y H -0.1042 0.8134 0.4061 0.032 Uiso 1 1 calc R . .
C14B C -0.0951(16) 0.8679(5) 0.5611(15) 0.023(3) Uani 1 1 d . . .
H14B H -0.1028 0.9043 0.5579 0.027 Uiso 1 1 calc R . .
H14Y H -0.1829 0.8552 0.5830 0.027 Uiso 1 1 calc R . .
C15B C 0.0668(15) 0.7978(5) 0.7219(15) 0.021(3) Uani 1 1 d . . .
H15B H -0.0210 0.7829 0.6278 0.025 Uiso 1 1 calc R . .
H15Y H 0.0386 0.7927 0.8081 0.025 Uiso 1 1 calc R . .
P1B P 0.2577(4) 0.76344(12) 0.7687(3) 0.0162(6) Uani 1 1 d . . .
O11B O 0.3663(10) 0.7964(3) 0.7256(9) 0.0181(17) Uani 1 1 d . . .
O12B O 0.1996(12) 0.7158(4) 0.6567(10) 0.025(2) Uani 1 1 d D . .
H12Q H 0.20(2) 0.720(7) 0.561(14) 0.06(6) Uiso 1 1 d D . .
O13B O 0.3303(11) 0.7441(4) 0.9348(10) 0.024(2) Uani 1 1 d . . .
Br1 Br 0.91379(19) 0.77154(7) 0.04168(17) 0.0402(4) Uani 1 1 d . . .
Br2A Br 0.1597(2) 1.0000 0.6047(2) 0.0232(4) Uani 1 2 d S . .
Br2B Br 0.5404(2) 0.5000 0.1920(2) 0.0243(4) Uani 1 2 d S . .
Br3A Br 0.4317(3) 1.0000 1.1565(2) 0.0300(5) Uani 1 2 d S . .
Br3B Br 0.7987(3) 0.5000 0.7301(2) 0.0316(5) Uani 1 2 d S . .
O1W O 1.1913(13) 0.7379(4) 0.3827(11) 0.031(2) Uani 1 1 d D . .
H1W1 H 1.281(17) 0.729(6) 0.37(2) 0.05(5) Uiso 1 1 d D . .
H1W2 H 1.129(19) 0.748(6) 0.280(12) 0.04(5) Uiso 1 1 d D . .
O2W O 0.6092(12) 0.7455(4) -0.2848(11) 0.024(2) Uani 1 1 d D . .
H2W1 H 0.705(17) 0.750(9) -0.195(17) 0.08(7) Uiso 1 1 d D . .
H2W2 H 0.54(2) 0.767(7) -0.27(3) 0.07(7) Uiso 1 1 d D . .
O3W O -0.1284(19) 1.0000 0.728(2) 0.038(4) Uani 1 2 d SD . .
H3W1 H -0.05(2) 1.0000 0.69(3) 0.05(7) Uiso 1 2 d SD . .
H3W2 H -0.06(4) 1.0000 0.839(12) 0.10(13) Uiso 1 2 d SD . .
O4W O 1.0844(17) 0.5000 1.1075(16) 0.027(3) Uani 1 2 d SD . .
H4W1 H 0.994(18) 0.5000 1.008(14) 0.02(5) Uiso 1 2 d SD . .
H4W2 H 1.04(3) 0.5000 1.18(3) 0.06(9) Uiso 1 2 d SD . .
O5W O 0.5387(18) 1.0000 1.5396(17) 0.026(3) Uani 1 2 d SD . .
H5W1 H 0.52(4) 1.0000 1.435(15) 0.07(10) Uiso 1 2 d SD . .
H5W2 H 0.653(13) 1.0000 1.57(4) 0.09(11) Uiso 1 2 d SD . .
O6W O -0.155(2) 1.0000 0.2344(19) 0.040(4) Uani 1 2 d SD . .
H6W1 H -0.257(19) 1.0000 0.24(3) 0.05(8) Uiso 1 2 d SD . .
H6W2 H -0.10(4) 1.0000 0.344(11) 0.08(10) Uiso 1 2 d SD . .
O7W O 0.459(2) 0.5000 -0.1915(18) 0.037(4) Uani 1 2 d SD . .
H7W1 H 0.55(2) 0.5000 -0.21(3) 0.05(8) Uiso 1 2 d SD . .
H7W2 H 0.50(3) 0.5000 -0.084(11) 0.05(7) Uiso 1 2 d SD . .
O8W O 0.944(2) 0.5000 0.309(2) 0.043(4) Uani 1 2 d SD . .
H8W1 H 0.834(11) 0.5000 0.27(3) 0.04(6) Uiso 1 2 d SD . .
H8W2 H 1.01(2) 0.5000 0.414(11) 0.02(5) Uiso 1 2 d SD . .
O9W O 0.021(2) 1.0000 1.051(2) 0.106(11) Uani 1 2 d S . .
O10W O 1.109(3) 0.5000 0.631(2) 0.119(13) Uani 1 2 d SD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N8A Cu1A N11A 85.7(4) . . ?
N8A Cu1A N4A 94.4(4) . . ?
N11A Cu1A N4A 173.4(4) . . ?
N8A Cu1A N1A 178.7(4) . . ?
N11A Cu1A N1A 93.5(4) . . ?
N4A Cu1A N1A 86.3(4) . . ?
N8A Cu1A O11A 94.4(4) . . ?
N11A Cu1A O11A 96.6(4) . . ?
N4A Cu1A O11A 90.0(4) . . ?
N1A Cu1A O11A 86.7(3) . . ?
C2A N1A C14A 108.9(10) . . ?
C2A N1A C15A 110.0(10) . . ?
C14A N1A C15A 108.9(9) . . ?
C2A N1A Cu1A 103.3(7) . . ?
C14A N1A Cu1A 113.1(8) . . ?
C15A N1A Cu1A 112.4(7) . . ?
N1A C2A C3A 110.3(11) . . ?
N1A C2A H21A 109.6 . . ?
C3A C2A H21A 109.6 . . ?
N1A C2A H22A 109.6 . . ?
C3A C2A H22A 109.6 . . ?
H21A C2A H22A 108.1 . . ?
N4A C3A C2A 107.9(10) . . ?
N4A C3A H31A 110.1 . . ?
C2A C3A H31A 110.1 . . ?
N4A C3A H32A 110.1 . . ?
C2A C3A H32A 110.1 . . ?
H31A C3A H32A 108.4 . . ?
C5A N4A C3A 112.3(10) . . ?
C5A N4A Cu1A 116.4(8) . . ?
C3A N4A Cu1A 107.1(8) . . ?
C5A N4A H41A 106.8 . . ?
C3A N4A H41A 106.8 . . ?
Cu1A N4A H41A 106.8 . . ?
N4A C5A C6A 111.9(10) . . ?
N4A C5A H51A 109.2 . . ?
C6A C5A H51A 109.2 . . ?
N4A C5A H52A 109.2 . . ?
C6A C5A H52A 109.2 . . ?
H51A C5A H52A 107.9 . . ?
C5A C6A C7A 114.4(11) . . ?
C5A C6A H61A 108.7 . . ?
C7A C6A H61A 108.7 . . ?
C5A C6A H62A 108.7 . . ?
C7A C6A H62A 108.7 . . ?
H61A C6A H62A 107.6 . . ?
N8A C7A C6A 112.2(11) . . ?
N8A C7A H71A 109.2 . . ?
C6A C7A H71A 109.2 . . ?
N8A C7A H72A 109.2 . . ?
C6A C7A H72A 109.2 . . ?
H71A C7A H72A 107.9 . . ?
C7A N8A C9A 112.8(10) . . ?
C7A N8A Cu1A 116.9(8) . . ?
C9A N8A Cu1A 105.8(8) . . ?
C7A N8A H81A 106.9 . . ?
C9A N8A H81A 106.9 . . ?
Cu1A N8A H81A 106.9 . . ?
N8A C9A C10A 106.7(11) . . ?
N8A C9A H91A 110.4 . . ?
C10A C9A H91A 110.4 . . ?
N8A C9A H92A 110.4 . . ?
C10A C9A H92A 110.4 . . ?
H91A C9A H92A 108.6 . . ?
N11A C10A C9A 108.4(10) . . ?
N11A C10A H10A 110.0 . . ?
C9A C10A H10A 110.0 . . ?
N11A C10A H10X 110.0 . . ?
C9A C10A H10X 110.0 . . ?
H10A C10A H10X 108.4 . . ?
C10A N11A C12A 111.0(10) . . ?
C10A N11A Cu1A 107.3(7) . . ?
C12A N11A Cu1A 117.3(8) . . ?
C10A N11A H11A 106.9 . . ?
C12A N11A H11A 106.9 . . ?
Cu1A N11A H11A 106.9 . . ?
N11A C12A C13A 111.3(10) . . ?
N11A C12A H12A 109.4 . . ?
C13A C12A H12A 109.4 . . ?
N11A C12A H12X 109.4 . . ?
C13A C12A H12X 109.4 . . ?
H12A C12A H12X 108.0 . . ?
C14A C13A C12A 114.7(11) . . ?
C14A C13A H13A 108.6 . . ?
C12A C13A H13A 108.6 . . ?
C14A C13A H13X 108.6 . . ?
C12A C13A H13X 108.6 . . ?
H13A C13A H13X 107.6 . . ?
N1A C14A C13A 114.4(10) . . ?
N1A C14A H14A 108.6 . . ?
C13A C14A H14A 108.6 . . ?
N1A C14A H14X 108.6 . . ?
C13A C14A H14X 108.6 . . ?
H14A C14A H14X 107.6 . . ?
N1A C15A P1A 117.0(8) . . ?
N1A C15A H15A 108.1 . . ?
P1A C15A H15A 108.1 . . ?
N1A C15A H15X 108.1 . . ?
P1A C15A H15X 108.1 . . ?
H15A C15A H15X 107.3 . . ?
O11A P1A O12A 115.6(5) . . ?
O11A P1A O13A 113.7(5) . . ?
O12A P1A O13A 104.4(5) . . ?
O11A P1A C15A 109.4(5) . . ?
O12A P1A C15A 106.8(6) . . ?
O13A P1A C15A 106.4(6) . . ?
P1A O11A Cu1A 112.3(4) . . ?
P1A O12A H12P 123(10) . . ?
P1A O13A H13P 109(10) . . ?
N8B Cu1B N4B 93.4(4) . . ?
N8B Cu1B N11B 85.6(4) . . ?
N4B Cu1B N11B 173.1(4) . . ?
N8B Cu1B N1B 177.6(4) . . ?
N4B Cu1B N1B 86.4(4) . . ?
N11B Cu1B N1B 94.4(4) . . ?
N8B Cu1B O11B 95.9(4) . . ?
N4B Cu1B O11B 94.4(4) . . ?
N11B Cu1B O11B 92.5(4) . . ?
N1B Cu1B O11B 86.5(3) . . ?
C14B N1B C2B 109.2(9) . . ?
C14B N1B C15B 109.0(9) . . ?
C2B N1B C15B 109.8(9) . . ?
C14B N1B Cu1B 112.7(7) . . ?
C2B N1B Cu1B 103.0(7) . . ?
C15B N1B Cu1B 113.0(7) . . ?
N1B C2B C3B 109.8(10) . . ?
N1B C2B H21B 109.7 . . ?
C3B C2B H21B 109.7 . . ?
N1B C2B H22B 109.7 . . ?
C3B C2B H22B 109.7 . . ?
H21B C2B H22B 108.2 . . ?
N4B C3B C2B 108.0(10) . . ?
N4B C3B H31B 110.1 . . ?
C2B C3B H31B 110.1 . . ?
N4B C3B H32B 110.1 . . ?
C2B C3B H32B 110.1 . . ?
H31B C3B H32B 108.4 . . ?
C5B N4B C3B 112.2(10) . . ?
C5B N4B Cu1B 116.6(8) . . ?
C3B N4B Cu1B 107.6(7) . . ?
C5B N4B H41B 106.6 . . ?
C3B N4B H41B 106.6 . . ?
Cu1B N4B H41B 106.6 . . ?
N4B C5B C6B 111.2(10) . . ?
N4B C5B H51B 109.4 . . ?
C6B C5B H51B 109.4 . . ?
N4B C5B H52B 109.4 . . ?
C6B C5B H52B 109.4 . . ?
H51B C5B H52B 108.0 . . ?
C5B C6B C7B 114.1(11) . . ?
C5B C6B H61B 108.7 . . ?
C7B C6B H61B 108.7 . . ?
C5B C6B H62B 108.7 . . ?
C7B C6B H62B 108.7 . . ?
H61B C6B H62B 107.6 . . ?
N8B C7B C6B 112.4(10) . . ?
N8B C7B H71B 109.1 . . ?
C6B C7B H71B 109.1 . . ?
N8B C7B H72B 109.1 . . ?
C6B C7B H72B 109.1 . . ?
H71B C7B H72B 107.9 . . ?
C7B N8B C9B 112.2(10) . . ?
C7B N8B Cu1B 117.2(8) . . ?
C9B N8B Cu1B 106.7(8) . . ?
C7B N8B H81B 106.7 . . ?
C9B N8B H81B 106.7 . . ?
Cu1B N8B H81B 106.7 . . ?
N8B C9B C10B 108.0(11) . . ?
N8B C9B H91B 110.1 . . ?
C10B C9B H91B 110.1 . . ?
N8B C9B H92B 110.1 . . ?
C10B C9B H92B 110.1 . . ?
H91B C9B H92B 108.4 . . ?
N11B C10B C9B 108.5(10) . . ?
N11B C10B H10B 110.0 . . ?
C9B C10B H10B 110.0 . . ?
N11B C10B H10Y 110.0 . . ?
C9B C10B H10Y 110.0 . . ?
H10B C10B H10Y 108.4 . . ?
C12B N11B C10B 111.0(10) . . ?
C12B N11B Cu1B 117.5(8) . . ?
C10B N11B Cu1B 107.9(8) . . ?
C12B N11B H11B 106.6 . . ?
C10B N11B H11B 106.6 . . ?
Cu1B N11B H11B 106.6 . . ?
N11B C12B C13B 111.3(10) . . ?
N11B C12B H12B 109.4 . . ?
C13B C12B H12B 109.4 . . ?
N11B C12B H12Y 109.4 . . ?
C13B C12B H12Y 109.4 . . ?
H12B C12B H12Y 108.0 . . ?
C14B C13B C12B 115.2(11) . . ?
C14B C13B H13B 108.5 . . ?
C12B C13B H13B 108.5 . . ?
C14B C13B H13Y 108.5 . . ?
C12B C13B H13Y 108.5 . . ?
H13B C13B H13Y 107.5 . . ?
N1B C14B C13B 115.0(10) . . ?
N1B C14B H14B 108.5 . . ?
C13B C14B H14B 108.5 . . ?
N1B C14B H14Y 108.5 . . ?
C13B C14B H14Y 108.5 . . ?
H14B C14B H14Y 107.5 . . ?
N1B C15B P1B 117.1(8) . . ?
N1B C15B H15B 108.0 . . ?
P1B C15B H15B 108.0 . . ?
N1B C15B H15Y 108.0 . . ?
P1B C15B H15Y 108.0 . . ?
H15B C15B H15Y 107.3 . . ?
O13B P1B O11B 117.2(5) . . ?
O13B P1B O12B 106.6(5) . . ?
O11B P1B O12B 110.1(5) . . ?
O13B P1B C15B 110.1(6) . . ?
O11B P1B C15B 107.9(5) . . ?
O12B P1B C15B 104.4(6) . . ?
P1B O11B Cu1B 113.5(5) . . ?
P1B O12B H12Q 114(10) . . ?
H1W1 O1W H1W2 94(10) . . ?
H2W1 O2W H2W2 104(10) . . ?
H3W1 O3W H3W2 104(10) . . ?
H4W1 O4W H4W2 108(10) . . ?
H5W1 O5W H5W2 89(10) . . ?
H6W1 O6W H6W2 88(10) . . ?
H7W1 O7W H7W2 104(10) . . ?
H8W1 O8W H8W2 119(10) . . ?
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
Cu1A N8A 2.017(10) . ?
Cu1A N11A 2.019(9) . ?
Cu1A N4A 2.025(10) . ?
Cu1A N1A 2.089(10) . ?
Cu1A O11A 2.279(8) . ?
N1A C2A 1.488(15) . ?
N1A C14A 1.499(16) . ?
N1A C15A 1.501(15) . ?
C2A C3A 1.506(19) . ?
C2A H21A 0.9700 . ?
C2A H22A 0.9700 . ?
C3A N4A 1.475(16) . ?
C3A H31A 0.9700 . ?
C3A H32A 0.9700 . ?
N4A C5A 1.474(16) . ?
N4A H41A 0.9100 . ?
C5A C6A 1.520(18) . ?
C5A H51A 0.9700 . ?
C5A H52A 0.9700 . ?
C6A C7A 1.522(18) . ?
C6A H61A 0.9700 . ?
C6A H62A 0.9700 . ?
C7A N8A 1.476(16) . ?
C7A H71A 0.9700 . ?
C7A H72A 0.9700 . ?
N8A C9A 1.477(16) . ?
N8A H81A 0.9100 . ?
C9A C10A 1.51(2) . ?
C9A H91A 0.9700 . ?
C9A H92A 0.9700 . ?
C10A N11A 1.474(17) . ?
C10A H10A 0.9700 . ?
C10A H10X 0.9700 . ?
N11A C12A 1.480(17) . ?
N11A H11A 0.9100 . ?
C12A C13A 1.53(2) . ?
C12A H12A 0.9700 . ?
C12A H12X 0.9700 . ?
C13A C14A 1.509(18) . ?
C13A H13A 0.9700 . ?
C13A H13X 0.9700 . ?
C14A H14A 0.9700 . ?
C14A H14X 0.9700 . ?
C15A P1A 1.819(13) . ?
C15A H15A 0.9700 . ?
C15A H15X 0.9700 . ?
P1A O11A 1.500(9) . ?
P1A O12A 1.528(9) . ?
P1A O13A 1.550(9) . ?
O12A H12P 0.96(8) . ?
O13A H13P 0.89(8) . ?
Cu1B N8B 2.014(10) . ?
Cu1B N4B 2.014(9) . ?
Cu1B N11B 2.020(9) . ?
Cu1B N1B 2.090(10) . ?
Cu1B O11B 2.277(8) . ?
N1B C14B 1.493(15) . ?
N1B C2B 1.495(16) . ?
N1B C15B 1.496(15) . ?
C2B C3B 1.506(19) . ?
C2B H21B 0.9700 . ?
C2B H22B 0.9700 . ?
C3B N4B 1.480(16) . ?
C3B H31B 0.9700 . ?
C3B H32B 0.9700 . ?
N4B C5B 1.476(16) . ?
N4B H41B 0.9100 . ?
C5B C6B 1.522(19) . ?
C5B H51B 0.9700 . ?
C5B H52B 0.9700 . ?
C6B C7B 1.524(18) . ?
C6B H61B 0.9700 . ?
C6B H62B 0.9700 . ?
C7B N8B 1.472(15) . ?
C7B H71B 0.9700 . ?
C7B H72B 0.9700 . ?
N8B C9B 1.479(16) . ?
N8B H81B 0.9100 . ?
C9B C10B 1.50(2) . ?
C9B H91B 0.9700 . ?
C9B H92B 0.9700 . ?
C10B N11B 1.486(17) . ?
C10B H10B 0.9700 . ?
C10B H10Y 0.9700 . ?
N11B C12B 1.480(17) . ?
N11B H11B 0.9100 . ?
C12B C13B 1.513(19) . ?
C12B H12B 0.9700 . ?
C12B H12Y 0.9700 . ?
C13B C14B 1.512(18) . ?
C13B H13B 0.9700 . ?
C13B H13Y 0.9700 . ?
C14B H14B 0.9700 . ?
C14B H14Y 0.9700 . ?
C15B P1B 1.824(12) . ?
C15B H15B 0.9700 . ?
C15B H15Y 0.9700 . ?
P1B O13B 1.494(9) . ?
P1B O11B 1.508(9) . ?
P1B O12B 1.581(9) . ?
O12B H12Q 0.93(8) . ?
O1W H1W1 0.92(8) . ?
O1W H1W2 0.92(8) . ?
O2W H2W1 0.91(8) . ?
O2W H2W2 0.91(8) . ?
O3W H3W1 0.92(9) . ?
O3W H3W2 0.94(9) . ?
O4W H4W1 0.93(8) . ?
O4W H4W2 0.93(9) . ?
O5W H5W1 0.93(9) . ?
O5W H5W2 0.94(9) . ?
O6W H6W1 0.93(9) . ?
O6W H6W2 0.93(9) . ?
O7W H7W1 0.92(9) . ?
O7W H7W2 0.91(9) . ?
O8W H8W1 0.89(9) . ?
O8W H8W2 0.89(8) . ?
