#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:34:47 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/72/7057209.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_7057209
loop_
_publ_author_name
'Hlinová, Veronika'
'Jaroš, Adam'
'David, Tomáš'
'Císařová, Ivana'
'Kotek, Jan'
'Kubíček, Vojtěch'
'Hermann, Petr'
_publ_section_title
;
 Complexes of phosphonate and phosphinate derivatives of dipicolylamine
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7713
_journal_paper_doi               10.1039/C8NJ00100F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety
'C13 H16 Cl Cu N3 O3 P, C13 H15 Cl Cu N3 O3 P, Cl, H2 O'
_chemical_formula_sum            'C26 H33 Cl3 Cu2 N6 O7 P2'
_chemical_formula_weight         836.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-07 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.159(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3721(2)
_cell_length_b                   22.6005(6)
_cell_length_c                   17.3031(6)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4191
_cell_measurement_theta_min      2.4519
_cell_volume                     3248.46(16)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v2016.1.0.1'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         2.373
_diffrn_source                   'I\mS micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.226
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7476
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0527
_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)+(0.0495P)²+13.3307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5598
_reflns_number_total             7476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj00100f2.cif
_cod_data_source_block           cudpap-vb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057202--7057211.cif.
;
_cod_database_code               7057209
_shelx_shelxl_version_number     2014/7
_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_min   0.801
_shelx_estimated_absorpt_t_max   0.840
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu1A Cu 0.72433(6) 0.70610(2) 0.18828(3) 0.02167(13) Uani 1 1 d . . . . .
Cl1A Cl 0.83678(13) 0.78305(5) 0.25924(7) 0.0306(2) Uani 1 1 d . . . . .
N1A N 0.6027(4) 0.64176(14) 0.1184(2) 0.0240(7) Uani 1 1 d . . . . .
C2A C 0.6441(5) 0.58224(18) 0.1528(3) 0.0302(10) Uani 1 1 d . . . . .
H2A H 0.6404 0.5529 0.1101 0.036 Uiso 1 1 calc R U . . .
H2B H 0.5612 0.5709 0.1862 0.036 Uiso 1 1 calc R U . . .
P3A P 0.84065(15) 0.57855(5) 0.21048(9) 0.0345(3) Uani 1 1 d . . . . .
O31A O 0.8713(4) 0.63563(13) 0.25165(19) 0.0300(7) Uani 1 1 d . . . . .
O32A O 0.8278(5) 0.52404(16) 0.2639(3) 0.0493(10) Uani 1 1 d D . . . .
H32A H 0.736(6) 0.528(4) 0.282(5) 0.10(3) Uiso 1 1 d D . . . .
O33A O 0.9724(5) 0.56480(18) 0.1599(3) 0.0527(11) Uani 1 1 d . . . . .
H33A H 0.970(12) 0.539(4) 0.123(6) 0.13(4) Uiso 1 1 d . . . . .
C10A C 0.6466(6) 0.6472(2) 0.0383(3) 0.0322(10) Uani 1 1 d . . . . .
H10A H 0.5605 0.6689 0.0055 0.039 Uiso 1 1 calc R U . . .
H10B H 0.6550 0.6072 0.0158 0.039 Uiso 1 1 calc R U . . .
C11A C 0.8042(6) 0.67938(18) 0.0372(3) 0.0280(9) Uani 1 1 d . . . . .
N12A N 0.8580(4) 0.71092(14) 0.1010(2) 0.0229(7) Uani 1 1 d . . . . .
C13A C 0.9961(5) 0.74187(18) 0.1007(3) 0.0255(9) Uani 1 1 d . . . . .
H13A H 1.0359 0.7636 0.1460 0.031 Uiso 1 1 calc R U . . .
C14A C 1.0815(6) 0.7435(2) 0.0381(3) 0.0359(11) Uani 1 1 d . . . . .
H14A H 1.1779 0.7659 0.0398 0.043 Uiso 1 1 calc R U . . .
C15A C 1.0231(7) 0.7116(3) -0.0276(3) 0.0479(14) Uani 1 1 d . . . . .
H15A H 1.0793 0.7119 -0.0720 0.057 Uiso 1 1 calc R U . . .
C16A C 0.8834(7) 0.6794(2) -0.0284(3) 0.0454(13) Uani 1 1 d . . . . .
H16A H 0.8419 0.6575 -0.0734 0.055 Uiso 1 1 calc R U . . .
C20A C 0.4291(5) 0.65399(19) 0.1209(3) 0.0282(9) Uani 1 1 d . . . . .
H20A H 0.3647 0.6184 0.1047 0.034 Uiso 1 1 calc R U . . .
H20B H 0.3932 0.6866 0.0846 0.034 Uiso 1 1 calc R U . . .
C21A C 0.4053(5) 0.67086(18) 0.2021(3) 0.0275(9) Uani 1 1 d . . . . .
N22A N 0.5309(4) 0.69784(14) 0.2441(2) 0.0242(7) Uani 1 1 d . . . . .
C23A C 0.5190(6) 0.7143(2) 0.3175(3) 0.0295(9) Uani 1 1 d . . . . .
H23A H 0.6088 0.7323 0.3474 0.035 Uiso 1 1 calc R U . . .
C24A C 0.3789(6) 0.7056(2) 0.3508(3) 0.0378(11) Uani 1 1 d . . . . .
H24A H 0.3726 0.7172 0.4031 0.045 Uiso 1 1 calc R U . . .
C25A C 0.2486(6) 0.6797(2) 0.3070(3) 0.0415(13) Uani 1 1 d . . . . .
H25A H 0.1504 0.6745 0.3284 0.050 Uiso 1 1 calc R U . . .
C26A C 0.2616(5) 0.6617(2) 0.2324(3) 0.0349(11) Uani 1 1 d . . . . .
H26A H 0.1733 0.6432 0.2018 0.042 Uiso 1 1 calc R U . . .
Cu1X Cu 0.37400(6) 0.37327(2) 0.37123(3) 0.02350(14) Uani 1 1 d . . . . .
Cl1X Cl 0.49756(13) 0.29695(4) 0.43680(7) 0.0307(2) Uani 1 1 d . . . . .
N1X N 0.2395(4) 0.43682(15) 0.3083(2) 0.0275(8) Uani 1 1 d . . . . .
C2X C 0.2691(5) 0.49609(17) 0.3451(3) 0.0308(10) Uani 1 1 d . . . . .
H2X H 0.2063 0.4995 0.3898 0.037 Uiso 1 1 calc R U . . .
H2Y H 0.2309 0.5271 0.3069 0.037 Uiso 1 1 calc R U . . .
P3X P 0.48050(15) 0.50825(5) 0.37882(7) 0.0283(3) Uani 1 1 d . . . . .
O31X O 0.5341(4) 0.45388(12) 0.42609(18) 0.0273(7) Uani 1 1 d . . . . .
O32X O 0.4798(5) 0.56468(13) 0.4304(2) 0.0344(8) Uani 1 1 d . . . . .
H32X H 0.470(8) 0.562(3) 0.472(4) 0.05(2) Uiso 1 1 d . . . . .
O33X O 0.5639(5) 0.52069(16) 0.3097(2) 0.0418(8) Uani 1 1 d . . . . .
C10X C 0.2804(6) 0.4354(2) 0.2265(3) 0.0368(11) Uani 1 1 d . . . . .
H10X H 0.1965 0.4130 0.1934 0.044 Uiso 1 1 calc R U . . .
H10Y H 0.2811 0.4763 0.2061 0.044 Uiso 1 1 calc R U . . .
C11X C 0.4402(6) 0.40763(19) 0.2218(3) 0.0326(10) Uani 1 1 d . . . . .
N12X N 0.4995(4) 0.37306(15) 0.2809(2) 0.0261(8) Uani 1 1 d . . . . .
C13X C 0.6403(5) 0.3442(2) 0.2777(3) 0.0312(10) Uani 1 1 d . . . . .
H13X H 0.6822 0.3199 0.3202 0.037 Uiso 1 1 calc R U . . .
C14X C 0.7247(6) 0.3491(2) 0.2143(3) 0.0399(12) Uani 1 1 d . . . . .
H14X H 0.8221 0.3279 0.2125 0.048 Uiso 1 1 calc R U . . .
C15X C 0.6635(7) 0.3859(2) 0.1531(3) 0.0449(13) Uani 1 1 d . . . . .
H15X H 0.7200 0.3906 0.1091 0.054 Uiso 1 1 calc R U . . .
C16X C 0.5204(7) 0.4156(2) 0.1566(3) 0.0430(13) Uani 1 1 d . . . . .
H16X H 0.4774 0.4409 0.1154 0.052 Uiso 1 1 calc R U . . .
C20X C 0.0709(5) 0.41863(19) 0.3144(3) 0.0344(11) Uani 1 1 d . . . . .
H20X H 0.0418 0.3839 0.2807 0.041 Uiso 1 1 calc R U . . .
H20Y H -0.0039 0.4513 0.2974 0.041 Uiso 1 1 calc R U . . .
C21X C 0.0587(5) 0.40327(18) 0.3979(3) 0.0316(11) Uani 1 1 d . . . . .
N22X N 0.1943(4) 0.37933(15) 0.4364(2) 0.0275(8) Uani 1 1 d . . . . .
C23X C 0.1980(6) 0.36567(19) 0.5117(3) 0.0316(10) Uani 1 1 d . . . . .
H23X H 0.2942 0.3496 0.5385 0.038 Uiso 1 1 calc R U . . .
C24X C 0.0673(6) 0.3740(2) 0.5520(4) 0.0436(13) Uani 1 1 d . . . . .
H24X H 0.0737 0.3647 0.6058 0.052 Uiso 1 1 calc R U . . .
C25X C -0.0739(6) 0.3965(2) 0.5116(4) 0.0469(15) Uani 1 1 d . . . . .
H25X H -0.1669 0.4015 0.5372 0.056 Uiso 1 1 calc R U . . .
C26X C -0.0777(6) 0.4115(2) 0.4337(4) 0.0404(13) Uani 1 1 d . . . . .
H26X H -0.1729 0.4272 0.4054 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2906(3) 0.51569(8) 0.02322(11) 0.0739(5) Uani 1 1 d . . . . .
O1W O 0.9976(6) 0.4647(2) 0.0938(3) 0.0378(11) Uani 0.687(5) 1 d . . P A 1
H11W H 0.9154 0.4703 0.0605 0.045 Uiso 0.687(5) 1 d R U P A 1
H12W H 1.0967 0.4678 0.0735 0.045 Uiso 0.687(5) 1 d R U P A 1
O2W O 1.0123(13) 0.4730(5) -0.0306(6) 0.0378(11) Uani 0.313(5) 1 d . . P A 2
H21W H 1.0624 0.5115 -0.0261 0.045 Uiso 0.313(5) 1 d R U P A 2
H22W H 0.9121 0.4769 -0.0279 0.045 Uiso 0.313(5) 1 d R U P A 2
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'
Cl Cl 0.1484 0.1585 '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
N12A Cu1A N22A 159.86(15) .
N12A Cu1A N1A 82.96(14) .
N22A Cu1A N1A 81.23(15) .
N12A Cu1A O31A 94.86(13) .
N22A Cu1A O31A 97.33(13) .
N1A Cu1A O31A 89.25(12) .
N12A Cu1A Cl1A 97.72(10) .
N22A Cu1A Cl1A 96.73(11) .
N1A Cu1A Cl1A 173.97(10) .
O31A Cu1A Cl1A 96.65(9) .
C10A N1A C20A 111.7(4) .
C10A N1A C2A 112.1(4) .
C20A N1A C2A 109.6(3) .
C10A N1A Cu1A 109.0(2) .
C20A N1A Cu1A 105.3(3) .
C2A N1A Cu1A 109.0(3) .
N1A C2A P3A 114.2(3) .
N1A C2A H2A 108.7 .
P3A C2A H2A 108.7 .
N1A C2A H2B 108.7 .
P3A C2A H2B 108.7 .
H2A C2A H2B 107.6 .
O31A P3A O33A 111.1(2) .
O31A P3A O32A 115.2(2) .
O33A P3A O32A 106.8(2) .
O31A P3A C2A 108.37(19) .
O33A P3A C2A 111.4(3) .
O32A P3A C2A 103.8(2) .
P3A O31A Cu1A 109.61(17) .
P3A O32A H32A 105(6) .
P3A O33A H33A 128(7) .
N1A C10A C11A 111.8(4) .
N1A C10A H10A 109.3 .
C11A C10A H10A 109.3 .
N1A C10A H10B 109.3 .
C11A C10A H10B 109.3 .
H10A C10A H10B 107.9 .
N12A C11A C16A 121.9(4) .
N12A C11A C10A 116.7(4) .
C16A C11A C10A 121.3(4) .
C11A N12A C13A 118.1(4) .
C11A N12A Cu1A 115.6(3) .
C13A N12A Cu1A 126.4(3) .
N12A C13A C14A 123.2(4) .
N12A C13A H13A 118.4 .
C14A C13A H13A 118.4 .
C13A C14A C15A 118.0(5) .
C13A C14A H14A 121.0 .
C15A C14A H14A 121.0 .
C16A C15A C14A 119.9(5) .
C16A C15A H15A 120.1 .
C14A C15A H15A 120.1 .
C15A C16A C11A 119.0(5) .
C15A C16A H16A 120.5 .
C11A C16A H16A 120.5 .
N1A C20A C21A 108.7(4) .
N1A C20A H20A 109.9 .
C21A C20A H20A 109.9 .
N1A C20A H20B 109.9 .
C21A C20A H20B 109.9 .
H20A C20A H20B 108.3 .
N22A C21A C26A 121.3(5) .
N22A C21A C20A 115.8(4) .
C26A C21A C20A 122.8(4) .
C23A N22A C21A 119.5(4) .
C23A N22A Cu1A 126.4(3) .
C21A N22A Cu1A 114.1(3) .
N22A C23A C24A 121.5(5) .
N22A C23A H23A 119.2 .
C24A C23A H23A 119.2 .
C25A C24A C23A 119.0(5) .
C25A C24A H24A 120.5 .
C23A C24A H24A 120.5 .
C26A C25A C24A 119.6(5) .
C26A C25A H25A 120.2 .
C24A C25A H25A 120.2 .
C25A C26A C21A 119.0(5) .
C25A C26A H26A 120.5 .
C21A C26A H26A 120.5 .
N12X Cu1X N22X 162.60(15) .
N12X Cu1X N1X 83.86(15) .
N22X Cu1X N1X 81.36(16) .
N12X Cu1X Cl1X 98.04(11) .
N22X Cu1X Cl1X 95.70(11) .
N1X Cu1X Cl1X 173.59(11) .
N12X Cu1X O31X 89.36(12) .
N22X Cu1X O31X 98.55(12) .
N1X Cu1X O31X 85.46(12) .
Cl1X Cu1X O31X 100.65(8) .
C20X N1X C2X 109.1(3) .
C20X N1X C10X 113.1(4) .
C2X N1X C10X 112.2(4) .
C20X N1X Cu1X 103.4(3) .
C2X N1X Cu1X 110.5(3) .
C10X N1X Cu1X 108.2(3) .
N1X C2X P3X 112.1(3) .
N1X C2X H2X 109.2 .
P3X C2X H2X 109.2 .
N1X C2X H2Y 109.2 .
P3X C2X H2Y 109.2 .
H2X C2X H2Y 107.9 .
O33X P3X O31X 116.8(2) .
O33X P3X O32X 110.0(2) .
O31X P3X O32X 112.16(18) .
O33X P3X C2X 107.9(2) .
O31X P3X C2X 105.23(19) .
O32X P3X C2X 103.6(2) .
P3X O31X Cu1X 106.90(15) .
P3X O32X H32X 120(5) .
C11X C10X N1X 112.0(4) .
C11X C10X H10X 109.2 .
N1X C10X H10X 109.2 .
C11X C10X H10Y 109.2 .
N1X C10X H10Y 109.2 .
H10X C10X H10Y 107.9 .
N12X C11X C16X 121.7(5) .
N12X C11X C10X 117.1(4) .
C16X C11X C10X 121.1(5) .
C11X N12X C13X 119.5(4) .
C11X N12X Cu1X 114.8(3) .
C13X N12X Cu1X 125.5(3) .
N12X C13X C14X 121.9(5) .
N12X C13X H13X 119.1 .
C14X C13X H13X 119.1 .
C13X C14X C15X 118.4(5) .
C13X C14X H14X 120.8 .
C15X C14X H14X 120.8 .
C16X C15X C14X 119.7(5) .
C16X C15X H15X 120.2 .
C14X C15X H15X 120.2 .
C15X C16X C11X 118.8(5) .
C15X C16X H16X 120.6 .
C11X C16X H16X 120.6 .
N1X C20X C21X 108.2(4) .
N1X C20X H20X 110.1 .
C21X C20X H20X 110.1 .
N1X C20X H20Y 110.1 .
C21X C20X H20Y 110.1 .
H20X C20X H20Y 108.4 .
N22X C21X C26X 121.5(5) .
N22X C21X C20X 114.4(4) .
C26X C21X C20X 124.1(4) .
C23X N22X C21X 119.3(4) .
C23X N22X Cu1X 127.4(3) .
C21X N22X Cu1X 113.1(3) .
N22X C23X C24X 122.4(5) .
N22X C23X H23X 118.8 .
C24X C23X H23X 118.8 .
C23X C24X C25X 118.3(6) .
C23X C24X H24X 120.9 .
C25X C24X H24X 120.9 .
C26X C25X C24X 119.5(5) .
C26X C25X H25X 120.3 .
C24X C25X H25X 120.3 .
C21X C26X C25X 118.9(5) .
C21X C26X H26X 120.5 .
C25X C26X H26X 120.5 .
H11W O1W H12W 114.3 .
O2W O2W H21W 50.8 3_765
O2W O2W H22W 71.6 3_765
H21W O2W H22W 109.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1A N12A 1.992(4) .
Cu1A N22A 1.995(4) .
Cu1A N1A 2.076(3) .
Cu1A O31A 2.217(3) .
Cu1A Cl1A 2.2650(11) .
N1A C10A 1.482(6) .
N1A C20A 1.485(6) .
N1A C2A 1.494(5) .
C2A P3A 1.817(5) .
C2A H2A 0.9900 .
C2A H2B 0.9900 .
P3A O31A 1.481(3) .
P3A O33A 1.523(4) .
P3A O32A 1.552(4) .
O32A H32A 0.87(2) .
O33A H33A 0.85(10) .
C10A C11A 1.508(6) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C11A N12A 1.343(6) .
C11A C16A 1.385(7) .
N12A C13A 1.352(5) .
C13A C14A 1.370(7) .
C13A H13A 0.9500 .
C14A C15A 1.383(8) .
C14A H14A 0.9500 .
C15A C16A 1.376(8) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C20A C21A 1.494(7) .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
C21A N22A 1.347(6) .
C21A C26A 1.386(6) .
N22A C23A 1.340(6) .
C23A C24A 1.384(7) .
C23A H23A 0.9500 .
C24A C25A 1.378(8) .
C24A H24A 0.9500 .
C25A C26A 1.371(8) .
C25A H25A 0.9500 .
C26A H26A 0.9500 .
Cu1X N12X 1.988(4) .
Cu1X N22X 1.995(4) .
Cu1X N1X 2.052(3) .
Cu1X Cl1X 2.2449(11) .
Cu1X O31X 2.387(3) .
N1X C20X 1.487(6) .
N1X C2X 1.491(5) .
N1X C10X 1.497(6) .
C2X P3X 1.814(5) .
C2X H2X 0.9900 .
C2X H2Y 0.9900 .
P3X O33X 1.485(4) .
P3X O31X 1.513(3) .
P3X O32X 1.557(4) .
O32X H32X 0.75(6) .
C10X C11X 1.489(7) .
C10X H10X 0.9900 .
C10X H10Y 0.9900 .
C11X N12X 1.333(6) .
C11X C16X 1.394(7) .
N12X C13X 1.355(6) .
C13X C14X 1.381(7) .
C13X H13X 0.9500 .
C14X C15X 1.394(8) .
C14X H14X 0.9500 .
C15X C16X 1.381(8) .
C15X H15X 0.9500 .
C16X H16X 0.9500 .
C20X C21X 1.501(7) .
C20X H20X 0.9900 .
C20X H20Y 0.9900 .
C21X N22X 1.355(6) .
C21X C26X 1.378(7) .
N22X C23X 1.334(6) .
C23X C24X 1.382(7) .
C23X H23X 0.9500 .
C24X C25X 1.392(8) .
C24X H24X 0.9500 .
C25X C26X 1.387(8) .
C25X H25X 0.9500 .
C26X H26X 0.9500 .
O1W H11W 0.8499 .
O1W H12W 0.9435 .
O2W O2W 1.64(2) 3_765
O2W H21W 0.9636 .
O2W H22W 0.8499 .
