#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/19/4001997.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_4001997
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            'C65 H78 Cl4 Cu2 N16 O28 P4'
_chemical_formula_weight         1924.19
_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            9
_cell_length_a                   20.565(2)
_cell_length_b                   20.565(2)
_cell_length_c                   50.106(4)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.32
_cell_volume                     18352(3)
_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 0.976
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and phi scans'
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            89448
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         4.146
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8910
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details
;
 Flack x determined using 5502 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.001(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         13396
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0594
_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)+(0.1109P)²+126.0442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1673
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.837
_reflns_Friedel_fraction_max     0.854
_reflns_number_gt                12522
_reflns_number_total             13396
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            compound_1.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4001992--4001997.cif.
;
_cod_original_cell_volume        18352(4)
_cod_database_code               4001997
#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 0.43150(5) 0.04741(5) 0.19060(2) 0.0255(2) Uani 1 1 d . . . . .
Cu2 Cu 0.29489(6) -0.06949(5) 0.02342(2) 0.0260(2) Uani 1 1 d . . . . .
P1 P 0.22204(14) -0.18903(14) 0.13010(5) 0.0396(6) Uani 1 1 d . . . . .
P2 P 0.46322(11) 0.18784(12) 0.08711(4) 0.0256(4) Uani 1 1 d . . . . .
P3 P 0.38536(12) -0.11061(11) -0.08206(4) 0.0248(4) Uani 1 1 d . . . . .
P4 P 0.24460(12) 0.12418(12) -0.03526(4) 0.0261(4) Uani 1 1 d . . . . .
O1 O 0.3018(4) -0.1531(4) 0.12259(16) 0.0448(17) Uani 1 1 d . . . . .
O2 O 0.4843(3) 0.1298(3) 0.08508(12) 0.0314(13) Uani 1 1 d . . . . .
O3 O 0.3052(3) -0.1314(4) -0.08296(13) 0.0348(14) Uani 1 1 d . . . . .
O4 O 0.2085(3) 0.0427(3) -0.04140(12) 0.0323(13) Uani 1 1 d . . . . .
O5 O 0.4535(5) -0.0156(4) 0.15431(18) 0.057(2) Uani 1 1 d . . . . .
O6 O 0.2036(4) 0.9154(4) 0.98942(15) 0.059(2) Uani 1 1 d . . . . .
N1 N 0.1939(4) -0.1275(5) 0.13234(16) 0.0392(19) Uani 1 1 d . . . . .
H1 H 0.1500 -0.1401 0.1252 0.047 Uiso 1 1 calc R U . . .
N2 N 0.1640(6) -0.2492(5) 0.10830(18) 0.065(3) Uani 1 1 d . . . . .
H2 H 0.1294 -0.2928 0.1147 0.078 Uiso 1 1 calc R U . . .
N3 N 0.5048(4) 0.2494(4) 0.11070(15) 0.0319(16) Uani 1 1 d . . . . .
H3 H 0.5263 0.2968 0.1058 0.038 Uiso 1 1 calc R U . . .
N4 N 0.3716(3) 0.1508(4) 0.09372(13) 0.0239(14) Uani 1 1 d . . . . .
H4 H 0.3593 0.1688 0.1075 0.029 Uiso 1 1 calc R U . . .
N5 N 0.4112(4) -0.1488(4) -0.05842(13) 0.0247(14) Uani 1 1 d . . . . .
H5 H 0.4404 -0.1665 -0.0633 0.030 Uiso 1 1 calc R U . . .
N6 N 0.4412(4) -0.0192(4) -0.07607(15) 0.0296(16) Uani 1 1 d . . . . .
H6 H 0.4741 -0.0067 -0.0631 0.036 Uiso 1 1 calc R U . . .
N7 N 0.3377(4) 0.1626(4) -0.03371(14) 0.0273(15) Uani 1 1 d . . . . .
H7 H 0.3656 0.2081 -0.0402 0.033 Uiso 1 1 calc R U . . .
N8 N 0.2323(4) 0.1760(4) -0.05729(15) 0.0330(16) Uani 1 1 d . . . . .
H8 H 0.2159 0.2052 -0.0511 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2328(5) -0.0571(5) 0.14437(18) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.2953(5) -0.0389(5) 0.16079(18) 0.0304(19) Uani 1 1 d . . . . .
H12 H 0.3083 -0.0764 0.1641 0.037 Uiso 1 1 calc R U . . .
N13 N 0.3373(4) 0.0288(4) 0.17196(14) 0.0278(15) Uani 1 1 d . . . . .
C14 C 0.3158(5) 0.0811(5) 0.16811(18) 0.034(2) Uani 1 1 d . . . . .
H14 H 0.3442 0.1290 0.1762 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2553(6) 0.0669(6) 0.1531(2) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.2415 0.1044 0.1510 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2139(5) -0.0016(6) 0.14078(19) 0.041(2) Uani 1 1 d . . . . .
H16 H 0.1724 -0.0110 0.1298 0.049 Uiso 1 1 calc R U . . .
C21 C 0.1626(6) -0.2400(6) 0.0808(2) 0.047(3) Uani 1 1 d . . . . .
C22 C 0.2145(6) -0.1726(5) 0.0677(2) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.2492 -0.1313 0.0782 0.052 Uiso 1 1 calc R U . . .
N23 N 0.2164(4) -0.1650(4) 0.04132(15) 0.0333(17) Uani 1 1 d . . . . .
C24 C 0.1661(5) -0.2217(5) 0.02623(19) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.1676 -0.2155 0.0074 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1121(6) -0.2888(6) 0.0372(2) 0.048(3) Uani 1 1 d . . . . .
H25 H 0.0774 -0.3285 0.0261 0.057 Uiso 1 1 calc R U . . .
C26 C 0.1096(6) -0.2971(6) 0.0648(2) 0.050(3) Uani 1 1 d . . . . .
H26 H 0.0715 -0.3420 0.0728 0.060 Uiso 1 1 calc R U . . .
C31 C 0.5107(5) 0.2359(5) 0.13834(17) 0.0270(17) Uani 1 1 d . . . . .
C32 C 0.4824(4) 0.1630(4) 0.14824(16) 0.0242(16) Uani 1 1 d . . . . .
H32 H 0.4588 0.1215 0.1364 0.029 Uiso 1 1 calc R U . . .
N33 N 0.4880(4) 0.1509(4) 0.17441(13) 0.0239(14) Uani 1 1 d . . . . .
C34 C 0.5215(4) 0.2092(4) 0.19101(16) 0.0240(16) Uani 1 1 d . . . . .
H34 H 0.5254 0.2001 0.2094 0.029 Uiso 1 1 calc R U . . .
C35 C 0.5505(5) 0.2818(4) 0.18251(18) 0.0278(17) Uani 1 1 d . . . . .
H35 H 0.5745 0.3222 0.1948 0.033 Uiso 1 1 calc R U . . .
C36 C 0.5445(5) 0.2962(5) 0.15559(18) 0.0305(18) Uani 1 1 d . . . . .
H36 H 0.5632 0.3461 0.1494 0.037 Uiso 1 1 calc R U . . .
C41 C 0.3131(4) 0.0933(4) 0.07908(16) 0.0236(16) Uani 1 1 d . . . . .
C42 C 0.3249(4) 0.0486(4) 0.06131(16) 0.0229(16) Uani 1 1 d . . . . .
H42 H 0.3746 0.0580 0.0587 0.027 Uiso 1 1 calc R U . . .
N43 N 0.2697(4) -0.0066(4) 0.04780(13) 0.0235(14) Uani 1 1 d . . . . .
C44 C 0.1991(4) -0.0214(5) 0.05095(17) 0.0275(17) Uani 1 1 d . . . . .
H44 H 0.1598 -0.0619 0.0414 0.033 Uiso 1 1 calc R U . . .
C45 C 0.1824(4) 0.0213(5) 0.06793(16) 0.0266(17) Uani 1 1 d . . . . .
H45 H 0.1321 0.0108 0.0697 0.032 Uiso 1 1 calc R U . . .
C46 C 0.2395(4) 0.0794(5) 0.08227(17) 0.0274(17) Uani 1 1 d . . . . .
H46 H 0.2290 0.1092 0.0940 0.033 Uiso 1 1 calc R U . . .
C51 C 0.3915(5) -0.1561(4) -0.03110(17) 0.0278(17) Uani 1 1 d . . . . .
C52 C 0.3541(5) -0.1222(4) -0.01982(17) 0.0283(18) Uani 1 1 d . . . . .
H52 H 0.3405 -0.0932 -0.0308 0.034 Uiso 1 1 calc R U . . .
N53 N 0.3369(4) -0.1294(4) 0.00591(15) 0.0326(17) Uani 1 1 d . . . . .
C54 C 0.3537(7) -0.1717(6) 0.0212(2) 0.052(3) Uani 1 1 d . . . . .
H54 H 0.3408 -0.1771 0.0396 0.062 Uiso 1 1 calc R U . . .
C55 C 0.3889(8) -0.2077(6) 0.0112(2) 0.057(3) Uani 1 1 d . . . . .
H55 H 0.3986 -0.2389 0.0225 0.068 Uiso 1 1 calc R U . . .
C56 C 0.4100(6) -0.1995(5) -0.0148(2) 0.042(2) Uani 1 1 d . . . . .
H56 H 0.4367 -0.2225 -0.0216 0.050 Uiso 1 1 calc R U . . .
C61 C 0.4401(5) 0.0396(5) -0.09014(16) 0.0256(16) Uani 1 1 d . . . . .
C62 C 0.3822(5) 0.0249(5) -0.10720(19) 0.0327(19) Uani 1 1 d . . . . .
H62 H 0.3440 -0.0257 -0.1100 0.039 Uiso 1 1 calc R U . . .
N63 N 0.3777(4) 0.0812(4) -0.12030(14) 0.0268(15) Uani 1 1 d . . . . .
C64 C 0.4313(5) 0.1524(5) -0.11644(18) 0.0295(18) Uani 1 1 d . . . . .
H64 H 0.4275 0.1916 -0.1250 0.035 Uiso 1 1 calc R U . . .
C65 C 0.4926(5) 0.1700(5) -0.10019(19) 0.033(2) Uani 1 1 d . . . . .
H65 H 0.5314 0.2207 -0.0983 0.040 Uiso 1 1 calc R U . . .
C66 C 0.4970(4) 0.1135(5) -0.08668(17) 0.0278(17) Uani 1 1 d . . . . .
H66 H 0.5383 0.1251 -0.0753 0.033 Uiso 1 1 calc R U . . .
C71 C 0.3741(5) 0.1266(5) -0.02266(16) 0.0256(17) Uani 1 1 d . . . . .
C72 C 0.3370(4) 0.0665(5) -0.00529(17) 0.0257(17) Uani 1 1 d . . . . .
H72 H 0.2875 0.0527 0.0001 0.031 Uiso 1 1 calc R U . . .
N73 N 0.3675(4) 0.0267(4) 0.00432(13) 0.0238(14) Uani 1 1 d . . . . .
C74 C 0.4394(5) 0.0488(5) -0.00204(18) 0.0278(17) Uani 1 1 d . . . . .
H74 H 0.4618 0.0211 0.0044 0.033 Uiso 1 1 calc R U . . .
C75 C 0.4814(5) 0.1126(5) -0.01809(19) 0.033(2) Uani 1 1 d . . . . .
H75 H 0.5325 0.1289 -0.0219 0.040 Uiso 1 1 calc R U . . .
C76 C 0.4488(5) 0.1515(5) -0.02831(17) 0.0284(18) Uani 1 1 d . . . . .
H76 H 0.4771 0.1947 -0.0391 0.034 Uiso 1 1 calc R U . . .
C81 C 0.2453(4) 0.1791(5) -0.08504(16) 0.0260(17) Uani 1 1 d . . . . .
C82 C 0.2599(4) 0.1280(5) -0.09787(17) 0.0286(18) Uani 1 1 d . . . . .
H82 H 0.2643 0.0917 -0.0875 0.034 Uiso 1 1 calc R U . . .
N83 N 0.2681(4) 0.1282(4) -0.12460(14) 0.0266(15) Uani 1 1 d . . . . .
C84 C 0.2631(5) 0.1806(5) -0.13935(17) 0.0331(19) Uani 1 1 d . . . . .
H84 H 0.2688 0.1809 -0.1582 0.040 Uiso 1 1 calc R U . . .
C85 C 0.2499(6) 0.2337(5) -0.1276(2) 0.040(2) Uani 1 1 d . . . . .
H85 H 0.2471 0.2704 -0.1383 0.048 Uiso 1 1 calc R U . . .
C86 C 0.2409(5) 0.2334(5) -0.10039(17) 0.0299(18) Uani 1 1 d . . . . .
H86 H 0.2318 0.2697 -0.0921 0.036 Uiso 1 1 calc R U . . .
C91 C 0.2025(5) -0.2398(5) 0.1609(2) 0.040(2) Uani 1 1 d . . . . .
C92 C 0.1520(6) -0.2418(6) 0.1787(2) 0.046(2) Uani 1 1 d . . . . .
H92 H 0.1259 -0.2157 0.1748 0.055 Uiso 1 1 calc R U . . .
C93 C 0.1374(7) -0.2813(6) 0.2027(2) 0.048(3) Uani 1 1 d . . . . .
H93 H 0.1016 -0.2821 0.2149 0.058 Uiso 1 1 calc R U . . .
C94 C 0.1744(7) -0.3185(6) 0.2086(2) 0.053(3) Uani 1 1 d . . . . .
H94 H 0.1647 -0.3450 0.2250 0.064 Uiso 1 1 calc R U . . .
C95 C 0.2258(8) -0.3181(7) 0.1910(3) 0.067(4) Uani 1 1 d . . . . .
H95 H 0.2512 -0.3448 0.1952 0.081 Uiso 1 1 calc R U . . .
C96 C 0.2412(7) -0.2779(8) 0.1666(3) 0.061(3) Uani 1 1 d . . . . .
H96 H 0.2771 -0.2769 0.1544 0.074 Uiso 1 1 calc R U . . .
C97 C 0.4834(4) 0.2429(4) 0.05714(15) 0.0245(16) Uani 1 1 d . . . . .
C98 C 0.5331(4) 0.2410(5) 0.03891(17) 0.0288(18) Uani 1 1 d . . . . .
H98 H 0.5572 0.2128 0.0426 0.035 Uiso 1 1 calc R U . . .
C99 C 0.5475(5) 0.2808(5) 0.01516(18) 0.0325(19) Uani 1 1 d . . . . .
H99 H 0.5817 0.2799 0.0026 0.039 Uiso 1 1 calc R U . . .
C100 C 0.5130(5) 0.3210(5) 0.00966(17) 0.0323(19) Uani 1 1 d . . . . .
H100 H 0.5221 0.3467 -0.0069 0.039 Uiso 1 1 calc R U . . .
C101 C 0.4642(5) 0.3245(5) 0.02829(19) 0.036(2) Uani 1 1 d . . . . .
H101 H 0.4410 0.3535 0.0246 0.043 Uiso 1 1 calc R U . . .
C102 C 0.4495(5) 0.2851(5) 0.05247(18) 0.0311(18) Uani 1 1 d . . . . .
H102 H 0.4169 0.2875 0.0654 0.037 Uiso 1 1 calc R U . . .
C103 C 0.4150(5) -0.1375(4) -0.11171(16) 0.0235(16) Uani 1 1 d . . . . .
C104 C 0.3631(5) -0.1834(5) -0.13004(17) 0.0283(18) Uani 1 1 d . . . . .
H104 H 0.3114 -0.1997 -0.1276 0.034 Uiso 1 1 calc R U . . .
C105 C 0.3872(5) -0.2062(5) -0.15255(18) 0.0304(18) Uani 1 1 d . . . . .
H105 H 0.3516 -0.2383 -0.1654 0.036 Uiso 1 1 calc R U . . .
C106 C 0.4613(5) -0.1826(5) -0.15605(19) 0.035(2) Uani 1 1 d . . . . .
H106 H 0.4768 -0.1985 -0.1714 0.042 Uiso 1 1 calc R U . . .
C107 C 0.5144(5) -0.1361(6) -0.1377(2) 0.046(3) Uani 1 1 d . . . . .
H107 H 0.5660 -0.1199 -0.1405 0.055 Uiso 1 1 calc R U . . .
C108 C 0.4916(5) -0.1127(5) -0.1147(2) 0.037(2) Uani 1 1 d . . . . .
H108 H 0.5271 -0.0812 -0.1017 0.044 Uiso 1 1 calc R U . . .
C109 C 0.2118(4) 0.1429(4) -0.00475(16) 0.0238(16) Uani 1 1 d . . . . .
C110 C 0.2595(4) 0.1902(4) 0.01426(17) 0.0256(17) Uani 1 1 d . . . . .
H110 H 0.3120 0.2162 0.0110 0.031 Uiso 1 1 calc R U . . .
C111 C 0.2330(5) 0.2011(5) 0.03822(17) 0.0277(17) Uani 1 1 d . . . . .
H111 H 0.2669 0.2342 0.0513 0.033 Uiso 1 1 calc R U . . .
C112 C 0.1561(5) 0.1630(5) 0.04287(18) 0.0295(18) Uani 1 1 d . . . . .
H112 H 0.1370 0.1696 0.0593 0.035 Uiso 1 1 calc R U . . .
C113 C 0.1079(5) 0.1163(5) 0.0238(2) 0.037(2) Uani 1 1 d . . . . .
H113 H 0.0554 0.0916 0.0271 0.044 Uiso 1 1 calc R U . . .
C114 C 0.1336(5) 0.1040(5) 0.00006(19) 0.0323(19) Uani 1 1 d . . . . .
H114 H 0.0995 0.0701 -0.0128 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4665(3) 0.9485(3) 0.05979(11) 0.0502(12) Uani 0.5 1 d . . P A 1
O11 O 0.5167(8) 0.9982(8) 0.0803(3) 0.0433(16) Uani 0.5 1 d . . P A 1
O12 O 0.4136(8) 0.9655(8) 0.0585(3) 0.0433(16) Uani 0.5 1 d . . P A 1
O13 O 0.5031(8) 0.9630(8) 0.0344(3) 0.0433(16) Uani 0.5 1 d . . P A 1
O14 O 0.4412(8) 0.8732(8) 0.0675(3) 0.0433(16) Uani 0.5 1 d . . P A 1
O1S O 0.4292(8) 0.8653(9) 0.0942(4) 0.053(4) Uani 0.5 1 d . . P B 2
Cl2 Cl 0.33447(18) 0.29138(17) 0.12906(6) 0.0588(8) Uani 1 1 d . . . C 1
O21 O 0.2829(8) 0.2861(13) 0.1461(2) 0.156(8) Uani 1 1 d . . . C 1
O22 O 0.3802(7) 0.3731(7) 0.1263(4) 0.124(5) Uani 1 1 d . . . C 1
O23 O 0.3018(8) 0.2698(7) 0.1100(4) 0.176(10) Uani 1 1 d . . . C 1
O24 O 0.3814(8) 0.2618(9) 0.1399(3) 0.115(5) Uani 1 1 d . . . C 1
Cl3 Cl 0.40096(16) 0.36772(14) 0.95419(6) 0.0552(8) Uani 1 1 d . . . . .
O31 O 0.3564(5) 0.3350(4) 0.97679(15) 0.0520(19) Uani 1 1 d . . . . .
O32 O 0.4687(6) 0.4357(5) 0.9616(2) 0.093(4) Uani 1 1 d . . . . .
O33 O 0.4228(6) 0.3135(5) 0.9428(2) 0.077(3) Uani 1 1 d . . . . .
O34 O 0.3625(5) 0.3836(4) 0.93382(19) 0.069(3) Uani 1 1 d . . . . .
Cl4 Cl 0.3333 0.6667 0.08360(13) 0.0252(13) Uani 0.5 3 d S T P . .
O41 O 0.3333 0.6667 0.1123(5) 0.063(8) Uani 0.5 3 d S T P . .
O42 O 0.4074(7) 0.7225(7) 0.0726(3) 0.037(3) Uani 0.5 1 d . . P . .
Cl5 Cl 0.3333 0.6667 0.9176(2) 0.016(2) Uiso 0.54(2) 3 d DS U P D 1
O51 O 0.3333 0.6667 0.8896(4) 0.046(6) Uiso 0.54(2) 3 d DS U P D 1
O52 O 0.2848(6) 0.6936(5) 0.9283(3) 0.022(3) Uiso 0.54(2) 1 d D U P D 1
Cl5' Cl 0.3333 0.6667 0.9246(3) 0.035(3) Uiso 0.46(2) 3 d DS U P D 2
O51' O 0.3333 0.6667 0.9528(5) 0.049(7) Uiso 0.46(2) 3 d DS U P D 2
O52' O 0.2805(7) 0.6898(8) 0.9163(4) 0.033(4) Uiso 0.46(2) 1 d D U P D 2
Cl6 Cl 0.6667 0.3333 0.25422(7) 0.0275(7) Uani 1 3 d S T P . .
O61 O 0.6099(4) 0.3496(4) 0.24440(14) 0.0392(15) Uani 1 1 d . . . . .
O62 O 0.6667 0.3333 0.2829(2) 0.037(2) Uani 1 3 d S T P . .
Cl7 Cl 1.0000 0.0000 0.10866(6) 0.0215(6) Uani 1 3 d S T P . .
O71 O 1.0000 0.0000 0.08011(19) 0.028(2) Uani 1 3 d S T P . .
O72 O 0.9572(4) 0.0333(4) 0.11847(13) 0.0341(14) Uani 1 1 d . . . . .
Cl8 Cl 0.6667 0.3333 0.94131(6) 0.0185(6) Uani 1 3 d S T P . .
O81 O 0.6667 0.3333 0.9126(2) 0.028(2) Uani 1 3 d S T P . .
O82 O 0.6257(4) 0.3680(4) 0.95112(14) 0.0449(17) Uani 1 1 d . . . . .
O2S O 0.1135(5) 0.9216(5) 0.92896(19) 0.065(3) Uani 1 1 d . . . . .
O3S O 0.6040(4) 0.1348(5) 0.10925(17) 0.055(2) Uani 1 1 d . . . . .
O4S O 0.0618(5) 0.8573(5) 0.10657(18) 0.063(2) Uani 1 1 d . . . . .
O5S O 0.0891(6) 0.7984(9) 0.9639(3) 0.053(4) Uani 0.5 1 d . U P . .
O6S O 0.3897(7) 0.0006(7) 0.1130(2) 0.032(3) Uani 0.5 1 d . . P . .
O7S O 0.2090(9) 0.9238(12) 0.8943(3) 0.064(4) Uani 0.5 1 d . U P . .
C1M C 0.1694(12) 0.7686(13) 0.9252(6) 0.126(8) Uani 1 1 d . . . . .
H1M1 H 0.1412 0.7953 0.9238 0.189 Uiso 1 1 calc R U . . .
H1M2 H 0.1397 0.7182 0.9175 0.189 Uiso 1 1 calc R U . . .
H1M3 H 0.2169 0.7964 0.9155 0.189 Uiso 1 1 calc R U . . .
O1M O 0.1841(10) 0.7626(14) 0.9520(4) 0.191(11) Uani 1 1 d . . . . .
H1M H 0.2298 0.7767 0.9539 0.286 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'
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
N13 Cu1 N63 89.4(3) . 6
N13 Cu1 N33 90.4(3) . .
N63 Cu1 N33 167.6(3) 6 .
N13 Cu1 N83 178.9(3) . 6
N63 Cu1 N83 90.8(3) 6 6
N33 Cu1 N83 89.7(3) . 6
N13 Cu1 O5 88.2(3) . .
N63 Cu1 O5 96.7(3) 6 .
N33 Cu1 O5 95.7(3) . .
N83 Cu1 O5 90.7(3) 6 .
N43 Cu2 N53 166.6(3) . .
N43 Cu2 N23 91.1(3) . .
N53 Cu2 N23 88.7(3) . .
N43 Cu2 N73 87.7(3) . .
N53 Cu2 N73 93.4(3) . .
N23 Cu2 N73 176.0(3) . .
N43 Cu2 O6 94.4(3) . 1_544
N53 Cu2 O6 98.9(3) . 1_544
N23 Cu2 O6 89.8(3) . 1_544
N73 Cu2 O6 86.5(3) . 1_544
O1 P1 N2 114.7(5) . .
O1 P1 N1 111.4(4) . .
N2 P1 N1 103.0(6) . .
O1 P1 C91 112.4(5) . .
N2 P1 C91 105.5(4) . .
N1 P1 C91 109.2(5) . .
O2 P2 N3 115.5(4) . .
O2 P2 N4 111.5(3) . .
N3 P2 N4 104.2(4) . .
O2 P2 C97 112.7(4) . .
N3 P2 C97 104.5(4) . .
N4 P2 C97 107.7(4) . .
O3 P3 N5 117.5(4) . .
O3 P3 N6 111.7(4) . .
N5 P3 N6 101.7(3) . .
O3 P3 C103 112.7(4) . .
N5 P3 C103 102.0(3) . .
N6 P3 C103 110.3(4) . .
O4 P4 N8 116.2(4) . .
O4 P4 N7 110.5(4) . .
N8 P4 N7 103.7(4) . .
O4 P4 C109 112.9(4) . .
N8 P4 C109 103.8(4) . .
N7 P4 C109 109.0(4) . .
C11 N1 P1 126.3(6) . .
C11 N1 H1 116.8 . .
P1 N1 H1 116.8 . .
C21 N2 P1 127.9(7) . .
C21 N2 H2 116.1 . .
P1 N2 H2 116.1 . .
C31 N3 P2 128.0(6) . .
C31 N3 H3 116.0 . .
P2 N3 H3 116.0 . .
C41 N4 P2 125.3(5) . .
C41 N4 H4 117.4 . .
P2 N4 H4 117.4 . .
C51 N5 P3 127.1(6) . .
C51 N5 H5 116.5 . .
P3 N5 H5 116.5 . .
C61 N6 P3 125.4(6) . .
C61 N6 H6 117.3 . .
P3 N6 H6 117.3 . .
C71 N7 P4 123.9(6) . .
C71 N7 H7 118.1 . .
P4 N7 H7 118.1 . .
C81 N8 P4 127.3(6) . .
C81 N8 H8 116.3 . .
P4 N8 H8 116.3 . .
C16 C11 N1 123.2(8) . .
C16 C11 C12 116.7(9) . .
N1 C11 C12 120.1(8) . .
N13 C12 C11 123.3(8) . .
N13 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
C12 N13 C14 117.7(8) . .
C12 N13 Cu1 116.9(6) . .
C14 N13 Cu1 125.3(6) . .
C15 C14 N13 122.2(9) . .
C15 C14 H14 118.9 . .
N13 C14 H14 118.9 . .
C14 C15 C16 120.0(9) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C11 120.1(9) . .
C15 C16 H16 120.0 . .
C11 C16 H16 120.0 . .
C26 C21 N2 120.9(8) . .
C26 C21 C22 116.9(9) . .
N2 C21 C22 122.2(9) . .
N23 C22 C21 122.5(9) . .
N23 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
C22 N23 C24 119.6(8) . .
C22 N23 Cu2 121.1(6) . .
C24 N23 Cu2 119.3(6) . .
N23 C24 C25 122.0(9) . .
N23 C24 H24 119.0 . .
C25 C24 H24 119.0 . .
C24 C25 C26 118.7(9) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
C21 C26 C25 120.2(9) . .
C21 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C36 C31 C32 119.6(8) . .
C36 C31 N3 119.0(7) . .
C32 C31 N3 121.4(7) . .
N33 C32 C31 120.9(7) . .
N33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C34 N33 C32 119.5(7) . .
C34 N33 Cu1 117.7(5) . .
C32 N33 Cu1 121.9(5) . .
N33 C34 C35 122.3(8) . .
N33 C34 H34 118.9 . .
C35 C34 H34 118.9 . .
C34 C35 C36 119.6(8) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C31 C36 C35 118.1(8) . .
C31 C36 H36 120.9 . .
C35 C36 H36 120.9 . .
C42 C41 N4 122.3(7) . .
C42 C41 C46 117.9(7) . .
N4 C41 C46 119.8(7) . .
N43 C42 C41 122.7(7) . .
N43 C42 H42 118.7 . .
C41 C42 H42 118.7 . .
C42 N43 C44 120.2(7) . .
C42 N43 Cu2 118.3(5) . .
C44 N43 Cu2 121.4(6) . .
N43 C44 C45 121.0(8) . .
N43 C44 H44 119.5 . .
C45 C44 H44 119.5 . .
C44 C45 C46 119.6(7) . .
C44 C45 H45 120.2 . .
C46 C45 H45 120.2 . .
C45 C46 C41 118.7(8) . .
C45 C46 H46 120.7 . .
C41 C46 H46 120.7 . .
C52 C51 C56 118.6(8) . .
C52 C51 N5 122.7(8) . .
C56 C51 N5 118.7(8) . .
N53 C52 C51 121.4(8) . .
N53 C52 H52 119.3 . .
C51 C52 H52 119.3 . .
C52 N53 C54 119.6(8) . .
C52 N53 Cu2 121.6(6) . .
C54 N53 Cu2 118.6(6) . .
N53 C54 C55 121.7(10) . .
N53 C54 H54 119.2 . .
C55 C54 H54 119.2 . .
C56 C55 C54 120.7(10) . .
C56 C55 H55 119.6 . .
C54 C55 H55 119.6 . .
C55 C56 C51 117.9(10) . .
C55 C56 H56 121.0 . .
C51 C56 H56 121.0 . .
C62 C61 C66 118.8(8) . .
C62 C61 N6 120.5(8) . .
C66 C61 N6 120.6(7) . .
C61 C62 N63 122.0(8) . .
C61 C62 H62 119.0 . .
N63 C62 H62 119.0 . .
C64 N63 C62 119.2(7) . .
C64 N63 Cu1 123.8(6) . 8_544
C62 N63 Cu1 117.0(5) . 8_544
N63 C64 C65 121.1(8) . .
N63 C64 H64 119.4 . .
C65 C64 H64 119.4 . .
C64 C65 C66 119.9(8) . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C65 C66 C61 118.9(8) . .
C65 C66 H66 120.6 . .
C61 C66 H66 120.6 . .
C76 C71 C72 118.2(8) . .
C76 C71 N7 120.7(7) . .
C72 C71 N7 121.1(7) . .
N73 C72 C71 123.4(7) . .
N73 C72 H72 118.3 . .
C71 C72 H72 118.3 . .
C72 N73 C74 118.5(7) . .
C72 N73 Cu2 115.0(5) . .
C74 N73 Cu2 126.1(6) . .
N73 C74 C75 120.4(8) . .
N73 C74 H74 119.8 . .
C75 C74 H74 119.8 . .
C76 C75 C74 120.4(8) . .
C76 C75 H75 119.8 . .
C74 C75 H75 119.8 . .
C75 C76 C71 118.8(8) . .
C75 C76 H76 120.6 . .
C71 C76 H76 120.6 . .
C82 C81 C86 118.4(8) . .
C82 C81 N8 122.1(8) . .
C86 C81 N8 119.5(8) . .
N83 C82 C81 122.2(8) . .
N83 C82 H82 118.9 . .
C81 C82 H82 118.9 . .
C82 N83 C84 119.0(7) . .
C82 N83 Cu1 121.1(6) . 8_544
C84 N83 Cu1 119.9(6) . 8_544
N83 C84 C85 121.3(8) . .
N83 C84 H84 119.3 . .
C85 C84 H84 119.3 . .
C86 C85 C84 119.9(9) . .
C86 C85 H85 120.1 . .
C84 C85 H85 120.1 . .
C85 C86 C81 119.2(8) . .
C85 C86 H86 120.4 . .
C81 C86 H86 120.4 . .
C92 C91 C96 119.4(10) . .
C92 C91 P1 122.0(9) . .
C96 C91 P1 118.6(9) . .
C91 C92 C93 121.5(12) . .
C91 C92 H92 119.2 . .
C93 C92 H92 119.2 . .
C94 C93 C92 119.9(12) . .
C94 C93 H93 120.1 . .
C92 C93 H93 120.1 . .
C93 C94 C95 120.4(10) . .
C93 C94 H94 119.8 . .
C95 C94 H94 119.8 . .
C94 C95 C96 120.1(12) . .
C94 C95 H95 119.9 . .
C96 C95 H95 119.9 . .
C91 C96 C95 118.7(12) . .
C91 C96 H96 120.7 . .
C95 C96 H96 120.7 . .
C102 C97 C98 121.2(8) . .
C102 C97 P2 120.5(6) . .
C98 C97 P2 118.3(6) . .
C97 C98 C99 119.3(8) . .
C97 C98 H98 120.3 . .
C99 C98 H98 120.3 . .
C100 C99 C98 120.7(8) . .
C100 C99 H99 119.7 . .
C98 C99 H99 119.7 . .
C99 C100 C101 120.1(8) . .
C99 C100 H100 120.0 . .
C101 C100 H100 120.0 . .
C100 C101 C102 119.9(8) . .
C100 C101 H101 120.0 . .
C102 C101 H101 120.0 . .
C97 C102 C101 118.7(8) . .
C97 C102 H102 120.7 . .
C101 C102 H102 120.7 . .
C104 C103 C108 121.8(8) . .
C104 C103 P3 120.0(6) . .
C108 C103 P3 118.1(6) . .
C103 C104 C105 119.1(8) . .
C103 C104 H104 120.4 . .
C105 C104 H104 120.4 . .
C106 C105 C104 120.3(8) . .
C106 C105 H105 119.8 . .
C104 C105 H105 119.8 . .
C105 C106 C107 121.2(8) . .
C105 C106 H106 119.4 . .
C107 C106 H106 119.4 . .
C106 C107 C108 119.7(8) . .
C106 C107 H107 120.1 . .
C108 C107 H107 120.1 . .
C103 C108 C107 117.9(8) . .
C103 C108 H108 121.1 . .
C107 C108 H108 121.1 . .
C110 C109 C114 119.6(8) . .
C110 C109 P4 122.4(6) . .
C114 C109 P4 118.0(6) . .
C109 C110 C111 121.4(8) . .
C109 C110 H110 119.3 . .
C111 C110 H110 119.3 . .
C110 C111 C112 118.9(8) . .
C110 C111 H111 120.5 . .
C112 C111 H111 120.5 . .
C113 C112 C111 120.1(8) . .
C113 C112 H112 120.0 . .
C111 C112 H112 120.0 . .
C112 C113 C114 121.6(8) . .
C112 C113 H113 119.2 . .
C114 C113 H113 119.2 . .
C113 C114 C109 118.4(8) . .
C113 C114 H114 120.8 . .
C109 C114 H114 120.8 . .
O12 Cl1 O14 114.0(10) . .
O12 Cl1 O13 108.9(9) . .
O14 Cl1 O13 109.6(8) . .
O12 Cl1 O11 104.0(9) . .
O14 Cl1 O11 108.7(9) . .
O13 Cl1 O11 111.5(9) . .
O23 Cl2 O21 102.7(13) . .
O23 Cl2 O22 106.7(9) . .
O21 Cl2 O22 100.5(12) . .
O23 Cl2 O24 122.3(11) . .
O21 Cl2 O24 113.0(9) . .
O22 Cl2 O24 109.3(9) . .
O31 Cl3 O34 112.6(6) . .
O31 Cl3 O32 109.9(6) . .
O34 Cl3 O32 109.9(5) . .
O31 Cl3 O33 108.4(5) . .
O34 Cl3 O33 107.7(6) . .
O32 Cl3 O33 108.3(7) . .
O41 Cl4 O42 111.9(6) . 2_665
O41 Cl4 O42 111.9(6) . .
O42 Cl4 O42 107.0(6) 2_665 .
O41 Cl4 O42 111.9(6) . 3_565
O42 Cl4 O42 107.0(6) 2_665 3_565
O42 Cl4 O42 107.0(6) . 3_565
O51 Cl5 O52 111.5(7) . .
O51 Cl5 O52 111.5(7) . 3_565
O52 Cl5 O52 107.4(8) . 3_565
O51 Cl5 O52 111.5(7) . 2_665
O52 Cl5 O52 107.4(8) . 2_665
O52 Cl5 O52 107.4(8) 3_565 2_665
O51' Cl5' O52' 106.7(11) . 2_665
O51' Cl5' O52' 106.7(11) . .
O52' Cl5' O52' 112.1(10) 2_665 .
O51' Cl5' O52' 106.7(11) . 3_565
O52' Cl5' O52' 112.1(10) 2_665 3_565
O52' Cl5' O52' 112.1(10) . 3_565
O62 Cl6 O61 109.8(3) . 2_655
O62 Cl6 O61 109.8(3) . .
O61 Cl6 O61 109.1(3) 2_655 .
O62 Cl6 O61 109.8(3) . 3_665
O61 Cl6 O61 109.1(3) 2_655 3_665
O61 Cl6 O61 109.1(3) . 3_665
O71 Cl7 O72 109.9(3) . .
O71 Cl7 O72 109.9(3) . 3_765
O72 Cl7 O72 109.1(3) . 3_765
O71 Cl7 O72 109.9(3) . 2_645
O72 Cl7 O72 109.1(3) . 2_645
O72 Cl7 O72 109.1(3) 3_765 2_645
O82 Cl8 O82 108.9(3) . 3_665
O82 Cl8 O82 108.9(3) . 2_655
O82 Cl8 O82 108.9(3) 3_665 2_655
O82 Cl8 O81 110.0(3) . .
O82 Cl8 O81 110.0(3) 3_665 .
O82 Cl8 O81 110.0(3) 2_655 .
O1M C1M H1M1 109.5 . .
O1M C1M H1M2 109.5 . .
H1M1 C1M H1M2 109.5 . .
O1M C1M H1M3 109.5 . .
H1M1 C1M H1M3 109.5 . .
H1M2 C1M H1M3 109.5 . .
C1M O1M H1M 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N13 2.007(7) .
Cu1 N63 2.009(7) 6
Cu1 N33 2.015(7) .
Cu1 N83 2.019(7) 6
Cu1 O5 2.403(9) .
Cu2 N43 2.025(7) .
Cu2 N53 2.025(7) .
Cu2 N23 2.025(7) .
Cu2 N73 2.027(7) .
Cu2 O6 2.437(7) 1_544
P1 O1 1.472(7) .
P1 N2 1.635(9) .
P1 N1 1.637(9) .
P1 C91 1.793(10) .
P2 O2 1.463(7) .
P2 N3 1.627(8) .
P2 N4 1.674(6) .
P2 C97 1.800(8) .
P3 O3 1.482(6) .
P3 N5 1.649(7) .
P3 N6 1.668(7) .
P3 C103 1.795(8) .
P4 O4 1.487(6) .
P4 N8 1.639(7) .
P4 N7 1.668(7) .
P4 C109 1.788(8) .
O6 Cu2 2.437(7) 1_566
N1 C11 1.393(13) .
N1 H1 0.8800 .
N2 C21 1.395(13) .
N2 H2 0.8800 .
N3 C31 1.430(11) .
N3 H3 0.8800 .
N4 C41 1.401(10) .
N4 H4 0.8800 .
N5 C51 1.414(11) .
N5 H5 0.8800 .
N6 C61 1.410(11) .
N6 H6 0.8800 .
N7 C71 1.404(11) .
N7 H7 0.8800 .
N8 C81 1.411(11) .
N8 H8 0.8800 .
C11 C16 1.387(14) .
C11 C12 1.410(12) .
C12 N13 1.339(11) .
C12 H12 0.9500 .
N13 C14 1.365(11) .
C14 C15 1.356(14) .
C14 H14 0.9500 .
C15 C16 1.376(16) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C26 1.387(14) .
C21 C22 1.416(13) .
C22 N23 1.331(12) .
C22 H22 0.9500 .
N23 C24 1.339(12) .
C24 C25 1.381(14) .
C24 H24 0.9500 .
C25 C26 1.393(15) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C36 1.381(12) .
C31 C32 1.399(11) .
C32 N33 1.351(10) .
C32 H32 0.9500 .
N33 C34 1.335(11) .
C34 C35 1.369(11) .
C34 H34 0.9500 .
C35 C36 1.399(12) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C42 1.386(12) .
C41 C46 1.401(11) .
C42 N43 1.321(10) .
C42 H42 0.9500 .
N43 C44 1.336(10) .
C44 C45 1.384(12) .
C44 H44 0.9500 .
C45 C46 1.386(12) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C51 C52 1.392(12) .
C51 C56 1.397(13) .
C52 N53 1.325(11) .
C52 H52 0.9500 .
N53 C54 1.328(14) .
C54 C55 1.365(16) .
C54 H54 0.9500 .
C55 C56 1.354(15) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C61 C62 1.371(12) .
C61 C66 1.390(11) .
C62 N63 1.373(11) .
C62 H62 0.9500 .
N63 C64 1.335(11) .
N63 Cu1 2.009(7) 8_544
C64 C65 1.387(12) .
C64 H64 0.9500 .
C65 C66 1.387(13) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C71 C76 1.384(12) .
C71 C72 1.388(12) .
C72 N73 1.344(11) .
C72 H72 0.9500 .
N73 C74 1.349(11) .
C74 C75 1.407(12) .
C74 H74 0.9500 .
C75 C76 1.372(13) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C81 C82 1.386(12) .
C81 C86 1.395(12) .
C82 N83 1.350(11) .
C82 H82 0.9500 .
N83 C84 1.353(12) .
N83 Cu1 2.019(7) 8_544
C84 C85 1.382(14) .
C84 H84 0.9500 .
C85 C86 1.374(14) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C91 C92 1.355(16) .
C91 C96 1.397(17) .
C92 C93 1.397(14) .
C92 H92 0.9500 .
C93 C94 1.353(18) .
C93 H93 0.9500 .
C94 C95 1.37(2) .
C94 H94 0.9500 .
C95 C96 1.419(17) .
C95 H95 0.9500 .
C96 H96 0.9500 .
C97 C102 1.377(12) .
C97 C98 1.386(12) .
C98 C99 1.390(13) .
C98 H98 0.9500 .
C99 C100 1.358(14) .
C99 H99 0.9500 .
C100 C101 1.399(14) .
C100 H100 0.9500 .
C101 C102 1.404(13) .
C101 H101 0.9500 .
C102 H102 0.9500 .
C103 C104 1.367(11) .
C103 C108 1.399(12) .
C104 C105 1.403(13) .
C104 H104 0.9500 .
C105 C106 1.360(13) .
C105 H105 0.9500 .
C106 C107 1.382(14) .
C106 H106 0.9500 .
C107 C108 1.416(13) .
C107 H107 0.9500 .
C108 H108 0.9500 .
C109 C110 1.365(12) .
C109 C114 1.414(12) .
C110 C111 1.382(12) .
C110 H110 0.9500 .
C111 C112 1.390(12) .
C111 H111 0.9500 .
C112 C113 1.366(14) .
C112 H112 0.9500 .
C113 C114 1.376(14) .
C113 H113 0.9500 .
C114 H114 0.9500 .
Cl1 O12 1.300(14) .
Cl1 O14 1.419(15) .
Cl1 O13 1.430(15) .
Cl1 O11 1.452(15) .
Cl2 O23 1.124(15) .
Cl2 O21 1.323(11) .
Cl2 O22 1.465(13) .
Cl2 O24 1.477(11) .
Cl3 O31 1.399(8) .
Cl3 O34 1.426(8) .
Cl3 O32 1.444(9) .
Cl3 O33 1.506(11) .
Cl4 O41 1.44(3) .
Cl4 O42 1.481(12) 2_665
Cl4 O42 1.481(12) .
Cl4 O42 1.481(12) 3_565
Cl5 O51 1.41(2) .
Cl5 O52 1.465(10) .
Cl5 O52 1.465(10) 3_565
Cl5 O52 1.465(10) 2_665
Cl5' O51' 1.41(2) .
Cl5' O52' 1.447(13) 2_665
Cl5' O52' 1.447(13) .
Cl5' O52' 1.447(13) 3_565
Cl6 O62 1.435(11) .
Cl6 O61 1.452(6) 2_655
Cl6 O61 1.452(6) .
Cl6 O61 1.452(6) 3_665
Cl7 O71 1.431(10) .
Cl7 O72 1.445(6) .
Cl7 O72 1.445(6) 3_765
Cl7 O72 1.445(6) 2_645
Cl8 O82 1.435(6) .
Cl8 O82 1.435(6) 3_665
Cl8 O82 1.435(6) 2_655
Cl8 O81 1.437(10) .
C1M O1M 1.40(3) .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O1M H1M 0.8400 .
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 O4S 0.88 2.02 2.880(11) 166.2 1_545
N2 H2 O22 0.88 2.53 3.312(17) 148.5 3
N3 H3 O3S 0.88 2.00 2.788(10) 147.8 3_665
N4 H4 O24 0.88 2.37 3.187(18) 153.9 .
N5 H5 O52 0.88 2.22 2.851(12) 128.3 3_554
N5 H5 O52' 0.88 2.33 2.973(16) 129.6 3_554
N6 H6 O32 0.88 2.03 2.899(11) 169.3 2_654
N7 H7 O33 0.88 2.06 2.940(11) 175.0 1_554
N8 H8 O5S 0.88 2.06 2.929(14) 167.6 2_664
