#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/19/4001994.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_4001994
loop_
_publ_author_name
'Srivastava, Anant Kumar'
'Praveenkumar, B.'
'Mahawar, Indra Kumar'
'Divya, Pillutla'
'Shalini, S.'
'Boomishankar, Ramamoorthy'
_publ_section_title
;
 Anion Driven [CuIIL2]nFrameworks: Crystal Structures,
 Guest-Encapsulation, Dielectric, and Possible Ferroelectric Properties
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3811
_journal_paper_doi               10.1021/cm5014575
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'C96 H118 Cl5 Cu3 N25 O43 P6'
_chemical_formula_weight         2863.84
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.3990(18)
_cell_length_b                   20.3990(18)
_cell_length_c                   24.969(2)
_cell_measurement_reflns_used    3361
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.54
_cell_measurement_theta_min      2.45
_cell_volume                     8998.1(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30048
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.264
_diffrn_reflns_theta_min         4.239
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4425
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 2235 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.030(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9311
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0607
_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)+(0.0784P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                6463
_reflns_number_total             9311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            compound_1a.cif
_cod_data_source_block           compound_1a
_cod_depositor_comments
'Adding full bibliography for 4001992--4001997.cif.'
_cod_original_cell_volume        8997.9(18)
_cod_database_code               4001994
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 0.71110(5) 0.74826(5) 0.33302(3) 0.0266(2) Uani 1 1 d . . . . .
O3 O 0.6448(4) 0.7678(4) 0.2595(2) 0.0457(15) Uani 1 1 d . . . . .
P1 P 0.46539(12) 0.55327(12) 0.21431(8) 0.0324(5) Uani 1 1 d . . . . .
O1 O 0.5095(3) 0.6358(3) 0.2032(2) 0.0360(13) Uani 1 1 d . . . . .
N1 N 0.5209(4) 0.5161(4) 0.2166(3) 0.0331(15) Uani 1 1 d . . . . .
H1 H 0.5036 0.4709 0.2025 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5932(5) 0.5509(5) 0.2393(3) 0.0333(19) Uani 1 1 d . . . . .
C12 C 0.6161(5) 0.6111(5) 0.2738(3) 0.0292(17) Uani 1 1 d . . . . .
H12 H 0.5803 0.6258 0.2837 0.035 Uiso 1 1 calc R U . . .
N13 N 0.6871(4) 0.6505(4) 0.2943(2) 0.0287(14) Uani 1 1 d . . . . .
C14 C 0.7365(5) 0.6279(5) 0.2832(3) 0.0346(19) Uani 1 1 d . . . . .
H14 H 0.7859 0.6539 0.2982 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7157(6) 0.5655(5) 0.2495(3) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.7513 0.5497 0.2418 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6448(6) 0.5271(5) 0.2275(3) 0.038(2) Uani 1 1 d . . . . .
H16 H 0.6310 0.4849 0.2047 0.046 Uiso 1 1 calc R U . . .
N2 N 0.4007(4) 0.5011(4) 0.1689(2) 0.0378(17) Uani 1 1 d . . . . .
H2 H 0.3542 0.4721 0.1807 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4122(5) 0.4983(5) 0.1136(3) 0.0330(18) Uani 1 1 d . . . . .
C22 C 0.4784(5) 0.5507(5) 0.0886(3) 0.0294(17) Uani 1 1 d . . . . .
H22 H 0.5183 0.5883 0.1096 0.035 Uiso 1 1 calc R U . . .
N23 N 0.4880(4) 0.5500(4) 0.0348(2) 0.0289(14) Uani 1 1 d . . . . .
C24 C 0.4314(5) 0.4979(5) 0.0058(3) 0.0334(18) Uani 1 1 d . . . . .
H24 H 0.4372 0.4986 -0.0320 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3648(5) 0.4433(5) 0.0280(3) 0.0349(19) Uani 1 1 d . . . . .
H25 H 0.3262 0.4059 0.0060 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3544(5) 0.4431(5) 0.0828(3) 0.0356(19) Uani 1 1 d . . . . .
H26 H 0.3086 0.4059 0.0989 0.043 Uiso 1 1 calc R U . . .
P2 P 0.61053(11) 0.48959(11) 0.45708(7) 0.0231(4) Uani 1 1 d . . . . .
O2 O 0.6910(3) 0.5494(3) 0.45632(19) 0.0272(11) Uani 1 1 d . . . . .
N3 N 0.5545(3) 0.5260(3) 0.4685(2) 0.0243(13) Uani 1 1 d . . . . .
H3A H 0.5210 0.5057 0.4944 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5561(4) 0.5857(4) 0.4404(3) 0.0236(15) Uani 1 1 d . . . . .
C32 C 0.6148(4) 0.6295(4) 0.4055(3) 0.0250(15) Uani 1 1 d . . . . .
H32 H 0.6535 0.6171 0.4003 0.030 Uiso 1 1 calc R U . . .
N33 N 0.6191(4) 0.6888(4) 0.3786(2) 0.0251(13) Uani 1 1 d . . . . .
C34 C 0.5641(4) 0.7051(4) 0.3842(3) 0.0254(16) Uani 1 1 d . . . . .
H34 H 0.5670 0.7470 0.3654 0.030 Uiso 1 1 calc R U . . .
C35 C 0.5027(4) 0.6621(5) 0.4168(3) 0.0292(17) Uani 1 1 d . . . . .
H35 H 0.4633 0.6739 0.4196 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4981(4) 0.6029(4) 0.4449(3) 0.0248(15) Uani 1 1 d . . . . .
H36 H 0.4558 0.5735 0.4674 0.030 Uiso 1 1 calc R U . . .
N4 N 0.5832(3) 0.4246(4) 0.5038(2) 0.0265(14) Uani 1 1 d . . . . .
H4 H 0.5536 0.3776 0.4933 0.032 Uiso 1 1 calc R U . . .
C41 C 0.6016(4) 0.4353(4) 0.5584(3) 0.0227(15) Uani 1 1 d . . . . .
C42 C 0.6409(4) 0.5083(4) 0.5811(3) 0.0246(15) Uani 1 1 d . . . . .
H42 H 0.6563 0.5512 0.5587 0.030 Uiso 1 1 calc R U . . .
N43 N 0.6570(4) 0.5186(3) 0.6333(2) 0.0259(14) Uani 1 1 d . . . . .
C44 C 0.6364(4) 0.4583(4) 0.6648(3) 0.0272(16) Uani 1 1 d . . . . .
H44 H 0.6484 0.4660 0.7019 0.033 Uiso 1 1 calc R U . . .
C45 C 0.5987(4) 0.3861(4) 0.6453(3) 0.0260(16) Uani 1 1 d . . . . .
H45 H 0.5853 0.3444 0.6686 0.031 Uiso 1 1 calc R U . . .
C46 C 0.5803(4) 0.3740(4) 0.5921(3) 0.0251(15) Uani 1 1 d . . . . .
H46 H 0.5531 0.3239 0.5784 0.030 Uiso 1 1 calc R U . . .
C51 C 0.4131(5) 0.5327(5) 0.2756(3) 0.0333(18) Uani 1 1 d . . . . .
C52 C 0.3719(5) 0.5685(5) 0.2859(4) 0.041(2) Uani 1 1 d . . . . .
H52 H 0.3701 0.6019 0.2602 0.049 Uiso 1 1 calc R U . . .
C53 C 0.3334(6) 0.5553(6) 0.3342(4) 0.049(2) Uani 1 1 d . . . . .
H53 H 0.3058 0.5803 0.3419 0.058 Uiso 1 1 calc R U . . .
C54 C 0.3353(5) 0.5056(5) 0.3708(3) 0.040(2) Uani 1 1 d . . . . .
H54 H 0.3095 0.4974 0.4039 0.048 Uiso 1 1 calc R U . . .
C55 C 0.3734(5) 0.4681(5) 0.3605(3) 0.036(2) Uani 1 1 d . . . . .
H55 H 0.3728 0.4329 0.3856 0.043 Uiso 1 1 calc R U . . .
C56 C 0.4138(5) 0.4821(5) 0.3123(3) 0.0325(18) Uani 1 1 d . . . . .
H56 H 0.4413 0.4569 0.3049 0.039 Uiso 1 1 calc R U . . .
C57 C 0.5809(4) 0.4357(4) 0.3965(3) 0.0263(16) Uani 1 1 d . . . . .
C58 C 0.6344(5) 0.4389(4) 0.3604(3) 0.0277(16) Uani 1 1 d . . . . .
H58 H 0.6869 0.4697 0.3677 0.033 Uiso 1 1 calc R U . . .
C59 C 0.6105(5) 0.3971(5) 0.3142(3) 0.0307(17) Uani 1 1 d . . . . .
H59 H 0.6469 0.3979 0.2901 0.037 Uiso 1 1 calc R U . . .
C60 C 0.5349(5) 0.3542(4) 0.3021(3) 0.0298(17) Uani 1 1 d . . . . .
H60 H 0.5197 0.3281 0.2689 0.036 Uiso 1 1 calc R U . . .
C61 C 0.4810(5) 0.3489(5) 0.3379(4) 0.039(2) Uani 1 1 d . . . . .
H61 H 0.4287 0.3180 0.3299 0.047 Uiso 1 1 calc R U . . .
C62 C 0.5035(5) 0.3893(5) 0.3861(3) 0.0318(17) Uani 1 1 d . . . . .
H62 H 0.4669 0.3852 0.4114 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3594(2) 0.38669(19) 0.52798(14) 0.0350(9) Uiso 0.699(9) 1 d D U P A 1
O11 O 0.3230(5) 0.3360(6) 0.5717(3) 0.043(2) Uiso 0.699(9) 1 d D U P A 1
O12 O 0.3107(6) 0.4116(6) 0.5080(4) 0.056(3) Uiso 0.699(9) 1 d D U P A 1
O13 O 0.4288(6) 0.4501(6) 0.5464(4) 0.056(3) Uiso 0.699(9) 1 d D U P A 1
O14 O 0.3778(5) 0.3492(5) 0.4865(3) 0.039(2) Uiso 0.699(9) 1 d D U P A 1
Cl1' Cl 0.3755(4) 0.3747(4) 0.5412(3) 0.0229(18) Uiso 0.301(9) 1 d D U P A 2
O11' O 0.342(2) 0.2955(14) 0.5303(16) 0.130(14) Uiso 0.301(9) 1 d D U P A 2
O12' O 0.3194(14) 0.3763(17) 0.5729(10) 0.074(8) Uiso 0.301(9) 1 d D U P A 2
O13' O 0.3936(19) 0.4155(18) 0.4910(10) 0.095(11) Uiso 0.301(9) 1 d D U P A 2
O14' O 0.4425(13) 0.4001(17) 0.5720(11) 0.080(9) Uiso 0.301(9) 1 d D U P A 2
O3S O 0.2762(12) 0.4627(12) 0.4940(8) 0.051(5) Uiso 0.3333 1 d . . P B 3
Cl2 Cl 0.3333 0.6667 0.49989(10) 0.0188(6) Uani 1 3 d S T P . .
O21 O 0.3773(4) 0.7429(3) 0.5191(2) 0.0399(14) Uani 1 1 d . . . . .
O22 O 0.3333 0.6667 0.4423(3) 0.029(2) Uani 1 3 d S T P . .
Cl3 Cl 1.0000 1.0000 0.45556(12) 0.0369(8) Uani 1 3 d S T P . .
O31 O 0.9270(4) 0.9835(4) 0.4358(2) 0.0454(15) Uani 1 1 d . . . . .
O32 O 1.0000 1.0000 0.5132(4) 0.056(3) Uani 1 3 d S T P . .
N1C N 0.6667 0.3333 0.4661(5) 0.037(3) Uani 1 3 d S T P . .
O11C O 0.5951(4) 0.3034(4) 0.4659(3) 0.0477(16) Uani 1 1 d . . . . .
O1S O 0.5297(4) 0.7594(4) 0.1464(3) 0.0595(19) Uani 1 1 d . . . . .
O2S O 0.6320(4) 0.7559(6) 0.0726(3) 0.072(3) Uani 1 1 d . . . . .
O4S O 0.8110(5) 0.5847(5) 0.5282(3) 0.071(2) Uani 1 1 d . . . . .
O5S O 0.8041(17) 0.5356(18) 0.4988(12) 0.087(8) Uiso 0.3333 1 d . . P . .
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
_geom_angle_site_symmetry_3
N33 Cu1 N43 168.2(2) . 8_654
N33 Cu1 N23 90.0(3) . 6_565
N43 Cu1 N23 89.7(3) 8_654 6_565
N33 Cu1 N13 89.0(3) . .
N43 Cu1 N13 92.2(3) 8_654 .
N23 Cu1 N13 175.6(3) 6_565 .
N33 Cu1 O3 95.7(2) . .
N43 Cu1 O3 96.1(2) 8_654 .
N23 Cu1 O3 90.4(2) 6_565 .
N13 Cu1 O3 85.4(2) . .
O1 P1 N1 111.2(4) . .
O1 P1 N2 115.9(3) . .
N1 P1 N2 103.8(4) . .
O1 P1 C51 112.1(4) . .
N1 P1 C51 109.1(4) . .
N2 P1 C51 104.1(4) . .
C11 N1 P1 125.0(6) . .
C11 N1 H1 117.5 . .
P1 N1 H1 117.5 . .
C12 C11 C16 117.7(8) . .
C12 C11 N1 120.5(7) . .
C16 C11 N1 121.8(8) . .
N13 C12 C11 123.4(7) . .
N13 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
C14 N13 C12 119.0(7) . .
C14 N13 Cu1 125.7(6) . .
C12 N13 Cu1 115.0(5) . .
N13 C14 C15 120.1(8) . .
N13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 120.9(8) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C11 118.8(8) . .
C15 C16 H16 120.6 . .
C11 C16 H16 120.6 . .
C21 N2 P1 127.0(6) . .
C21 N2 H2 116.5 . .
P1 N2 H2 116.5 . .
C22 C21 C26 118.8(7) . .
C22 C21 N2 122.0(7) . .
C26 C21 N2 119.1(7) . .
N23 C22 C21 121.9(7) . .
N23 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
C24 N23 C22 118.4(7) . .
C24 N23 Cu1 121.0(5) . 8_654
C22 N23 Cu1 120.5(6) . 8_654
N23 C24 C25 122.8(7) . .
N23 C24 H24 118.6 . .
C25 C24 H24 118.6 . .
C24 C25 C26 119.3(8) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C25 C26 C21 118.7(8) . .
C25 C26 H26 120.7 . .
C21 C26 H26 120.7 . .
O2 P2 N4 117.7(3) . .
O2 P2 N3 111.1(3) . .
N4 P2 N3 102.0(3) . .
O2 P2 C57 113.0(3) . .
N4 P2 C57 103.3(3) . .
N3 P2 C57 108.8(3) . .
C31 N3 P2 125.5(5) . .
C31 N3 H3A 117.2 . .
P2 N3 H3A 117.2 . .
C32 C31 N3 121.1(7) . .
C32 C31 C36 117.1(7) . .
N3 C31 C36 121.8(7) . .
N33 C32 C31 122.7(7) . .
N33 C32 H32 118.7 . .
C31 C32 H32 118.7 . .
C34 N33 C32 119.2(6) . .
C34 N33 Cu1 124.2(5) . .
C32 N33 Cu1 116.6(5) . .
N33 C34 C35 121.0(7) . .
N33 C34 H34 119.5 . .
C35 C34 H34 119.5 . .
C36 C35 C34 120.5(7) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 C31 119.4(7) . .
C35 C36 H36 120.3 . .
C31 C36 H36 120.3 . .
C41 N4 P2 127.6(5) . .
C41 N4 H4 116.2 . .
P2 N4 H4 116.2 . .
C46 C41 N4 120.8(7) . .
C46 C41 C42 117.8(6) . .
N4 C41 C42 121.4(7) . .
N43 C42 C41 121.6(7) . .
N43 C42 H42 119.2 . .
C41 C42 H42 119.2 . .
C42 N43 C44 119.4(6) . .
C42 N43 Cu1 121.2(5) . 6_565
C44 N43 Cu1 119.3(5) . 6_565
N43 C44 C45 122.0(7) . .
N43 C44 H44 119.0 . .
C45 C44 H44 119.0 . .
C44 C45 C46 119.8(7) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
C45 C46 C41 119.5(7) . .
C45 C46 H46 120.2 . .
C41 C46 H46 120.2 . .
C52 C51 C56 120.4(8) . .
C52 C51 P1 118.8(7) . .
C56 C51 P1 120.8(7) . .
C51 C52 C53 119.4(9) . .
C51 C52 H52 120.3 . .
C53 C52 H52 120.3 . .
C54 C53 C52 119.8(9) . .
C54 C53 H53 120.1 . .
C52 C53 H53 120.1 . .
C55 C54 C53 121.4(8) . .
C55 C54 H54 119.3 . .
C53 C54 H54 119.3 . .
C54 C55 C56 119.4(8) . .
C54 C55 H55 120.3 . .
C56 C55 H55 120.3 . .
C51 C56 C55 119.6(8) . .
C51 C56 H56 120.2 . .
C55 C56 H56 120.2 . .
C58 C57 C62 120.3(7) . .
C58 C57 P2 120.2(6) . .
C62 C57 P2 119.5(5) . .
C59 C58 C57 119.3(7) . .
C59 C58 H58 120.4 . .
C57 C58 H58 120.4 . .
C58 C59 C60 121.2(7) . .
C58 C59 H59 119.4 . .
C60 C59 H59 119.4 . .
C59 C60 C61 120.4(7) . .
C59 C60 H60 119.8 . .
C61 C60 H60 119.8 . .
C60 C61 C62 119.7(8) . .
C60 C61 H61 120.1 . .
C62 C61 H61 120.1 . .
C61 C62 C57 119.0(7) . .
C61 C62 H62 120.5 . .
C57 C62 H62 120.5 . .
O12 Cl1 O11 109.0(6) . .
O12 Cl1 O13 110.0(7) . .
O11 Cl1 O13 109.3(6) . .
O12 Cl1 O14 110.7(6) . .
O11 Cl1 O14 110.0(6) . .
O13 Cl1 O14 107.9(6) . .
O12' Cl1' O14' 109.4(16) . .
O12' Cl1' O11' 101(2) . .
O14' Cl1' O11' 110(2) . .
O12' Cl1' O13' 116.8(19) . .
O14' Cl1' O13' 109.7(18) . .
O11' Cl1' O13' 109(2) . .
O21 Cl2 O21 109.5(2) 2_665 3_565
O21 Cl2 O21 109.5(2) 2_665 .
O21 Cl2 O21 109.5(2) 3_565 .
O21 Cl2 O22 109.5(2) 2_665 .
O21 Cl2 O22 109.5(2) 3_565 .
O21 Cl2 O22 109.5(2) . .
O31 Cl3 O31 108.9(3) 3_675 2_765
O31 Cl3 O31 108.9(3) 3_675 .
O31 Cl3 O31 108.9(3) 2_765 .
O31 Cl3 O32 110.0(3) 3_675 .
O31 Cl3 O32 110.0(3) 2_765 .
O31 Cl3 O32 110.0(3) . .
O11C N1C O11C 120.000(16) . 2_655
O11C N1C O11C 119.995(16) . 3_665
O11C N1C O11C 119.998(17) 2_655 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N33 2.003(6) .
Cu1 N43 2.011(6) 8_654
Cu1 N23 2.027(7) 6_565
Cu1 N13 2.042(7) .
Cu1 O3 2.428(6) .
P1 O1 1.486(6) .
P1 N1 1.648(7) .
P1 N2 1.661(7) .
P1 C51 1.792(8) .
N1 C11 1.397(11) .
N1 H1 0.8800 .
C11 C12 1.376(11) .
C11 C16 1.394(12) .
C12 N13 1.357(10) .
C12 H12 0.9500 .
N13 C14 1.333(10) .
C14 C15 1.403(13) .
C14 H14 0.9500 .
C15 C16 1.368(14) .
C15 H15 0.9500 .
C16 H16 0.9500 .
N2 C21 1.406(10) .
N2 H2 0.8800 .
C21 C22 1.384(11) .
C21 C26 1.386(11) .
C22 N23 1.358(9) .
C22 H22 0.9500 .
N23 C24 1.327(11) .
N23 Cu1 2.027(7) 8_654
C24 C25 1.371(12) .
C24 H24 0.9500 .
C25 C26 1.385(11) .
C25 H25 0.9500 .
C26 H26 0.9500 .
P2 O2 1.477(6) .
P2 N4 1.639(7) .
P2 N3 1.671(6) .
P2 C57 1.789(7) .
N3 C31 1.390(9) .
N3 H3A 0.8800 .
C31 C32 1.386(10) .
C31 C36 1.398(10) .
C32 N33 1.348(10) .
C32 H32 0.9500 .
N33 C34 1.328(9) .
C34 C35 1.380(11) .
C34 H34 0.9500 .
C35 C36 1.359(11) .
C35 H35 0.9500 .
C36 H36 0.9500 .
N4 C41 1.402(9) .
N4 H4 0.8800 .
C41 C46 1.385(10) .
C41 C42 1.410(10) .
C42 N43 1.334(9) .
C42 H42 0.9500 .
N43 C44 1.340(9) .
N43 Cu1 2.011(6) 6_565
C44 C45 1.366(11) .
C44 H44 0.9500 .
C45 C46 1.369(10) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C51 C52 1.384(13) .
C51 C56 1.386(12) .
C52 C53 1.388(13) .
C52 H52 0.9500 .
C53 C54 1.381(14) .
C53 H53 0.9500 .
C54 C55 1.359(13) .
C54 H54 0.9500 .
C55 C56 1.404(11) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C58 1.391(10) .
C57 C62 1.400(11) .
C58 C59 1.372(11) .
C58 H58 0.9500 .
C59 C60 1.372(12) .
C59 H59 0.9500 .
C60 C61 1.379(12) .
C60 H60 0.9500 .
C61 C62 1.400(11) .
C61 H61 0.9500 .
C62 H62 0.9500 .
Cl1 O12 1.415(11) .
Cl1 O11 1.430(10) .
Cl1 O13 1.434(11) .
Cl1 O14 1.445(9) .
Cl1' O12' 1.41(2) .
Cl1' O14' 1.42(2) .
Cl1' O11' 1.43(2) .
Cl1' O13' 1.45(2) .
Cl2 O21 1.435(6) 2_665
Cl2 O21 1.435(6) 3_565
Cl2 O21 1.435(6) .
Cl2 O22 1.437(8) .
Cl3 O31 1.440(7) 3_675
Cl3 O31 1.440(6) 2_765
Cl3 O31 1.440(7) .
Cl3 O32 1.440(11) .
N1C O11C 1.270(6) .
N1C O11C 1.270(6) 2_655
N1C O11C 1.270(6) 3_665
O4S O5S 1.19(3) .
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
N1 H1 O12 0.88 2.16 3.020(12) 165.6 9_554
N1 H1 O12' 0.88 2.59 3.18(3) 124.9 9_554
N1 H1 O3S 0.88 2.11 2.91(2) 151.6 9_554
N2 H2 O11' 0.88 2.63 3.23(4) 126.1 9_554
N3 H3A O13 0.88 2.09 2.964(12) 170.9 .
N3 H3A O13' 0.88 2.32 2.96(3) 130.1 .
N4 H4 O11C 0.88 2.18 2.769(9) 123.8 .
N4 H4 O5S 0.88 2.06 2.88(3) 156.1 2_655
