#------------------------------------------------------------------------------
#$Date: 2015-10-09 11:55:09 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161385 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/59/7035980.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_7035980
loop_
_publ_author_name
'Maxwell, Lindley'
'Gómez-Coca, Silvia'
'Weyhermüller, Thomas'
'Panyella, David'
'Ruiz, Eliseo'
_publ_section_title
;
 A trinuclear Cu(II) complex with functionalized s-heptazine N-ligands:
 molecular chemistry from a g-C3N4 fragment.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15761
_journal_page_last               15763
_journal_paper_doi               10.1039/c5dt02485d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C72 H48 Cl3 Cu3 N32, 3(Cl O4), 3(C H2 Cl2)'
_chemical_formula_sum            'C75 H54 Cl12 Cu3 N32 O12'
_chemical_formula_weight         2211.52
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    'rapid solvent loss'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                FNG-XB-004-01
_audit_creation_date             2015-01-12
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-04-02 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.652(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.203(3)
_cell_length_b                   15.868(2)
_cell_length_c                   25.367(3)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.6760
_cell_measurement_theta_min      2.5227
_cell_volume                     10233(2)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2005-2013)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (G. M. Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            208682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.513
_diffrn_source                   1\mS
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.96086
_exptl_absorpt_correction_T_min  0.89405
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       plate
_exptl_crystal_F_000             4460
_exptl_crystal_preparation       'Magnetic properties, Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane, Ethanol'
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.051
_refine_diff_density_max         2.165
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1230
_refine_ls_number_reflns         20111
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0743
_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)+(0.0829P)²+55.2680P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13813
_reflns_number_total             20111
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02485d2.cif
_cod_data_source_block           9192
_cod_depositor_comments          'Adding full bibliography for 7035980.cif.'
_cod_database_code               7035980
_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   0.848
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Cu1 Cu 0.94991(3) 0.29423(4) 0.52643(4) 0.0364(2) Uani 1 1 d . . .
Cu2 Cu 0.73300(3) -0.27430(4) 0.45957(3) 0.03087(18) Uani 1 1 d . . .
Cu3 Cu 0.57814(3) 0.29527(4) 0.53990(3) 0.02557(16) Uani 1 1 d . . .
Cl1 Cl 1.02642(6) 0.36440(10) 0.52956(9) 0.0504(5) Uani 1 1 d . . .
Cl2 Cl 0.72254(7) -0.42087(9) 0.43468(9) 0.0477(4) Uani 1 1 d . . .
Cl3 Cl 0.50892(6) 0.36497(10) 0.55276(8) 0.0409(4) Uani 1 1 d . . .
N1 N 0.68593(16) 0.2545(3) 0.4445(2) 0.0240(10) Uani 1 1 d . . .
C2 C 0.72421(19) 0.2136(3) 0.4386(2) 0.0234(11) Uani 1 1 d . . .
N3 N 0.76687(16) 0.2534(3) 0.4426(2) 0.0273(10) Uani 1 1 d . . .
C4 C 0.8027(2) 0.2064(3) 0.4352(3) 0.0299(13) Uani 1 1 d . . .
N5 N 0.80363(17) 0.1220(3) 0.4296(2) 0.0316(11) Uani 1 1 d . . .
C6 C 0.7603(2) 0.0819(3) 0.4241(2) 0.0264(12) Uani 1 1 d . . .
N7 N 0.75587(17) -0.0003(3) 0.4143(2) 0.0276(10) Uani 1 1 d . . .
C8 C 0.7096(2) -0.0342(3) 0.4059(2) 0.0249(11) Uani 1 1 d . . .
N9 N 0.66972(17) 0.0021(3) 0.4119(2) 0.0250(10) Uani 1 1 d . . .
C10 C 0.67406(19) 0.0845(3) 0.4223(2) 0.0214(11) Uani 1 1 d . . .
N11 N 0.63593(17) 0.1263(3) 0.4286(2) 0.0223(9) Uani 1 1 d . . .
C12 C 0.6437(2) 0.2095(3) 0.4380(2) 0.0221(11) Uani 1 1 d . . .
N13 N 0.71947(16) 0.1263(2) 0.42781(19) 0.0208(9) Uani 1 1 d . . .
N14 N 0.84553(17) 0.2477(3) 0.4356(2) 0.0320(12) Uani 1 1 d . . .
C15 C 0.8828(2) 0.2062(4) 0.4192(3) 0.0365(15) Uani 1 1 d . . .
N16 N 0.93329(18) 0.2214(3) 0.4557(3) 0.0372(13) Uani 1 1 d . . .
C17 C 0.9705(2) 0.1923(4) 0.4404(3) 0.0430(17) Uani 1 1 d . . .
H17 H 1.0064 0.2032 0.4654 0.052 Uiso 1 1 calc R U .
C18 C 0.9582(3) 0.1476(4) 0.3900(4) 0.053(2) Uani 1 1 d . . .
H18 H 0.9853 0.1280 0.3803 0.064 Uiso 1 1 calc R U .
C19 C 0.9058(3) 0.1311(4) 0.3532(4) 0.0500(18) Uani 1 1 d . . .
H19 H 0.8965 0.0991 0.3184 0.060 Uiso 1 1 calc R U .
C20 C 0.8674(3) 0.1620(4) 0.3680(3) 0.0452(17) Uani 1 1 d . . .
H20 H 0.8312 0.1528 0.3433 0.054 Uiso 1 1 calc R U .
C21 C 0.8474(2) 0.3389(4) 0.4327(3) 0.0346(14) Uani 1 1 d . . .
N22 N 0.89373(18) 0.3718(3) 0.4702(3) 0.0373(13) Uani 1 1 d . . .
C23 C 0.9015(2) 0.4546(4) 0.4652(3) 0.0411(16) Uani 1 1 d . . .
H23 H 0.9346 0.4786 0.4898 0.049 Uiso 1 1 calc R U .
C24 C 0.8635(2) 0.5052(4) 0.4260(3) 0.0416(16) Uani 1 1 d . . .
H24 H 0.8697 0.5637 0.4241 0.050 Uiso 1 1 calc R U .
C25 C 0.8154(2) 0.4701(4) 0.3887(3) 0.0392(15) Uani 1 1 d . . .
H25 H 0.7885 0.5042 0.3611 0.047 Uiso 1 1 calc R U .
C26 C 0.8074(2) 0.3849(4) 0.3923(3) 0.0363(15) Uani 1 1 d . . .
H26 H 0.7750 0.3591 0.3673 0.044 Uiso 1 1 calc R U .
N27 N 0.70283(17) -0.1171(3) 0.3894(2) 0.0257(10) Uani 1 1 d . . .
C28 C 0.7384(2) -0.1602(3) 0.3729(3) 0.0297(12) Uani 1 1 d . . .
N29 N 0.75432(19) -0.2361(3) 0.3974(2) 0.0316(11) Uani 1 1 d . . .
C30 C 0.7836(3) -0.2842(4) 0.3789(3) 0.0403(15) Uani 1 1 d . . .
H30 H 0.7939 -0.3387 0.3953 0.048 Uiso 1 1 calc R U .
C31 C 0.7991(3) -0.2576(4) 0.3374(3) 0.0454(17) Uani 1 1 d . . .
H31 H 0.8200 -0.2925 0.3254 0.054 Uiso 1 1 calc R U .
C32 C 0.7831(3) -0.1773(4) 0.3132(3) 0.0460(17) Uani 1 1 d . . .
H32 H 0.7938 -0.1567 0.2848 0.055 Uiso 1 1 calc R U .
C33 C 0.7523(3) -0.1289(4) 0.3301(3) 0.0374(14) Uani 1 1 d . . .
H33 H 0.7406 -0.0750 0.3132 0.045 Uiso 1 1 calc R U .
C34 C 0.6543(2) -0.1611(3) 0.3769(3) 0.0279(12) Uani 1 1 d . . .
N35 N 0.65997(19) -0.2356(3) 0.4029(2) 0.0328(11) Uani 1 1 d . . .
C36 C 0.6172(3) -0.2834(4) 0.3897(3) 0.0425(16) Uani 1 1 d . . .
H36 H 0.6214 -0.3380 0.4065 0.051 Uiso 1 1 calc R U .
C37 C 0.5681(3) -0.2570(4) 0.3533(4) 0.057(2) Uani 1 1 d . . .
H37 H 0.5384 -0.2918 0.3457 0.068 Uiso 1 1 calc R U .
C38 C 0.5620(3) -0.1776(4) 0.3273(3) 0.0456(17) Uani 1 1 d . . .
H38 H 0.5279 -0.1571 0.3024 0.055 Uiso 1 1 calc R U .
C39 C 0.6061(2) -0.1295(4) 0.3384(3) 0.0345(14) Uani 1 1 d . . .
H39 H 0.6033 -0.0763 0.3201 0.041 Uiso 1 1 calc R U .
N40 N 0.60351(17) 0.2522(3) 0.4423(2) 0.0235(10) Uani 1 1 d . . .
C41 C 0.5534(2) 0.2138(3) 0.4290(2) 0.0263(12) Uani 1 1 d . . .
N42 N 0.53450(18) 0.2282(3) 0.4682(2) 0.0278(10) Uani 1 1 d . . .
C43 C 0.4854(2) 0.2011(4) 0.4554(3) 0.0353(14) Uani 1 1 d . . .
H43 H 0.4714 0.2115 0.4827 0.042 Uiso 1 1 calc R U .
C44 C 0.4553(2) 0.1599(4) 0.4054(3) 0.0379(15) Uani 1 1 d . . .
H44 H 0.4212 0.1407 0.3986 0.046 Uiso 1 1 calc R U .
C45 C 0.4742(2) 0.1457(4) 0.3646(3) 0.0354(14) Uani 1 1 d . . .
H45 H 0.4531 0.1182 0.3288 0.043 Uiso 1 1 calc R U .
C46 C 0.5251(2) 0.1725(4) 0.3767(3) 0.0316(13) Uani 1 1 d . . .
H46 H 0.5397 0.1626 0.3498 0.038 Uiso 1 1 calc R U .
C47 C 0.60220(19) 0.3425(3) 0.4434(2) 0.0235(11) Uani 1 1 d . . .
N48 N 0.58833(17) 0.3749(3) 0.4830(2) 0.0262(10) Uani 1 1 d . . .
C49 C 0.5791(2) 0.4586(3) 0.4809(3) 0.0290(12) Uani 1 1 d . . .
H49 H 0.5678 0.4824 0.5079 0.035 Uiso 1 1 calc R U .
C50 C 0.5855(2) 0.5104(3) 0.4414(3) 0.0306(13) Uani 1 1 d . . .
H50 H 0.5793 0.5693 0.4414 0.037 Uiso 1 1 calc R U .
C51 C 0.6012(2) 0.4756(4) 0.4012(3) 0.0322(13) Uani 1 1 d . . .
H51 H 0.6063 0.5106 0.3738 0.039 Uiso 1 1 calc R U .
C52 C 0.6091(2) 0.3904(3) 0.4015(3) 0.0279(12) Uani 1 1 d . . .
H52 H 0.6191 0.3650 0.3740 0.033 Uiso 1 1 calc R U .
N101 N 0.74827(17) 0.2169(3) 0.5935(2) 0.0282(10) Uani 1 1 d . . .
C102 C 0.7861(2) 0.1764(3) 0.5878(2) 0.0264(12) Uani 1 1 d . . .
N103 N 0.82911(17) 0.2179(3) 0.5934(2) 0.0315(11) Uani 1 1 d . . .
C104 C 0.8673(2) 0.1698(4) 0.5918(3) 0.0328(13) Uani 1 1 d . . .
N105 N 0.86641(18) 0.0876(3) 0.5797(2) 0.0339(12) Uani 1 1 d . . .
C106 C 0.8239(2) 0.0461(4) 0.5733(3) 0.0307(13) Uani 1 1 d . . .
N107 N 0.81982(18) -0.0362(3) 0.5632(2) 0.0331(11) Uani 1 1 d . . .
C108 C 0.7761(2) -0.0721(4) 0.5609(3) 0.0304(13) Uani 1 1 d . . .
N109 N 0.73280(18) -0.0353(3) 0.5591(2) 0.0284(10) Uani 1 1 d . . .
C110 C 0.7366(2) 0.0471(3) 0.5704(2) 0.0250(11) Uani 1 1 d . . .
N111 N 0.69830(17) 0.0881(3) 0.57561(19) 0.0237(9) Uani 1 1 d . . .
C112 C 0.70855(19) 0.1674(3) 0.5923(2) 0.0230(11) Uani 1 1 d . . .
N113 N 0.78207(16) 0.0898(3) 0.5773(2) 0.0247(10) Uani 1 1 d . . .
N114 N 0.91382(18) 0.2115(3) 0.6041(3) 0.0371(12) Uani 1 1 d . . .
C115 C 0.9605(2) 0.1661(4) 0.6122(3) 0.0358(14) Uani 1 1 d . . .
N116 N 0.98462(18) 0.1972(3) 0.5815(3) 0.0398(13) Uani 1 1 d . . .
C117 C 1.0318(2) 0.1638(4) 0.5909(3) 0.0471(17) Uani 1 1 d . . .
H117 H 1.0501 0.1861 0.5701 0.056 Uiso 1 1 calc R U .
C118 C 1.0538(3) 0.0997(4) 0.6288(3) 0.0480(17) Uani 1 1 d . . .
H118 H 1.0866 0.0770 0.6338 0.058 Uiso 1 1 calc R U .
C119 C 1.0285(2) 0.0672(4) 0.6605(3) 0.0452(17) Uani 1 1 d . . .
H119 H 1.0438 0.0226 0.6876 0.054 Uiso 1 1 calc R U .
C120 C 0.9799(2) 0.1017(4) 0.6518(3) 0.0418(16) Uani 1 1 d . . .
H120 H 0.9611 0.0811 0.6725 0.050 Uiso 1 1 calc R U .
C121 C 0.9227(2) 0.2979(4) 0.6239(3) 0.0399(16) Uani 1 1 d . . .
N122 N 0.94327(18) 0.3452(3) 0.5966(3) 0.0434(14) Uani 1 1 d . . .
C123 C 0.9581(3) 0.4251(4) 0.6164(4) 0.055(2) Uani 1 1 d . . .
H123 H 0.9727 0.4601 0.5968 0.065 Uiso 1 1 calc R U .
C124 C 0.9524(3) 0.4562(5) 0.6632(4) 0.064(2) Uani 1 1 d . . .
H124 H 0.9638 0.5117 0.6769 0.077 Uiso 1 1 calc R U .
C125 C 0.9303(3) 0.4069(5) 0.6902(4) 0.064(2) Uani 1 1 d . . .
H125 H 0.9250 0.4286 0.7221 0.077 Uiso 1 1 calc R U .
C126 C 0.9152(3) 0.3244(5) 0.6713(4) 0.0524(19) Uani 1 1 d . . .
H126 H 0.9005 0.2884 0.6903 0.063 Uiso 1 1 calc R U .
N127 N 0.77468(19) -0.1589(3) 0.5578(2) 0.0320(11) Uani 1 1 d . . .
C128 C 0.8196(2) -0.2079(4) 0.5630(3) 0.0356(14) Uani 1 1 d . . .
N129 N 0.8074(2) -0.2691(3) 0.5222(2) 0.0341(11) Uani 1 1 d . . .
C130 C 0.8463(3) -0.3229(4) 0.5269(3) 0.0441(16) Uani 1 1 d . . .
H130 H 0.8383 -0.3674 0.4994 0.053 Uiso 1 1 calc R U .
C131 C 0.8969(3) -0.3154(5) 0.5701(3) 0.0540(19) Uani 1 1 d . . .
H131 H 0.9233 -0.3545 0.5723 0.065 Uiso 1 1 calc R U .
C132 C 0.9090(3) -0.2504(5) 0.6103(3) 0.0545(19) Uani 1 1 d . . .
H132 H 0.9440 -0.2425 0.6392 0.065 Uiso 1 1 calc R U .
C133 C 0.8690(3) -0.1970(4) 0.6076(3) 0.0428(16) Uani 1 1 d . . .
H133 H 0.8757 -0.1539 0.6359 0.051 Uiso 1 1 calc R U .
C134 C 0.7349(2) -0.2066(4) 0.5662(3) 0.0349(14) Uani 1 1 d . . .
N135 N 0.7141(2) -0.2692(3) 0.5274(2) 0.0331(11) Uani 1 1 d . . .
C136 C 0.6810(3) -0.3237(4) 0.5362(3) 0.0427(16) Uani 1 1 d . . .
H136 H 0.6669 -0.3700 0.5104 0.051 Uiso 1 1 calc R U .
C137 C 0.6676(3) -0.3131(4) 0.5814(3) 0.0479(17) Uani 1 1 d . . .
H137 H 0.6441 -0.3514 0.5866 0.058 Uiso 1 1 calc R U .
C138 C 0.6883(3) -0.2466(4) 0.6196(3) 0.0485(17) Uani 1 1 d . . .
H138 H 0.6782 -0.2378 0.6504 0.058 Uiso 1 1 calc R U .
C139 C 0.7240(3) -0.1924(4) 0.6127(3) 0.0428(16) Uani 1 1 d . . .
H139 H 0.7401 -0.1475 0.6393 0.051 Uiso 1 1 calc R U .
N140 N 0.67425(17) 0.2072(3) 0.6091(2) 0.0250(10) Uani 1 1 d . . .
C141 C 0.6351(2) 0.1610(3) 0.6189(3) 0.0275(12) Uani 1 1 d . . .
N142 N 0.58712(18) 0.1940(3) 0.5927(2) 0.0284(10) Uani 1 1 d . . .
C143 C 0.5488(2) 0.1588(4) 0.6034(3) 0.0366(14) Uani 1 1 d . . .
H143 H 0.5145 0.1827 0.5857 0.044 Uiso 1 1 calc R U .
C144 C 0.5573(3) 0.0894(4) 0.6391(3) 0.0416(16) Uani 1 1 d . . .
H144 H 0.5293 0.0650 0.6451 0.050 Uiso 1 1 calc R U .
C145 C 0.6079(3) 0.0558(4) 0.6661(3) 0.0370(14) Uani 1 1 d . . .
H145 H 0.6150 0.0085 0.6914 0.044 Uiso 1 1 calc R U .
C146 C 0.6476(2) 0.0922(4) 0.6556(3) 0.0321(13) Uani 1 1 d . . .
H146 H 0.6824 0.0704 0.6732 0.038 Uiso 1 1 calc R U .
C147 C 0.6836(2) 0.2915(3) 0.6326(2) 0.0279(12) Uani 1 1 d . . .
N148 N 0.64212(18) 0.3425(3) 0.6076(2) 0.0282(10) Uani 1 1 d . . .
C149 C 0.6458(3) 0.4209(4) 0.6299(3) 0.0391(15) Uani 1 1 d . . .
H149 H 0.6163 0.4575 0.6136 0.047 Uiso 1 1 calc R U .
C150 C 0.6909(3) 0.4489(4) 0.6754(3) 0.0476(17) Uani 1 1 d . . .
H150 H 0.6925 0.5044 0.6902 0.057 Uiso 1 1 calc R U .
C151 C 0.7341(3) 0.3961(4) 0.6996(3) 0.0466(17) Uani 1 1 d . . .
H151 H 0.7659 0.4156 0.7304 0.056 Uiso 1 1 calc R U .
C152 C 0.7307(2) 0.3148(4) 0.6788(3) 0.0348(14) Uani 1 1 d . . .
H152 H 0.7593 0.2766 0.6953 0.042 Uiso 1 1 calc R U .
Cl4 Cl 0.82864(9) -0.03901(16) 0.21749(8) 0.0715(7) Uani 1 1 d . . .
O401 O 0.8687(2) -0.0869(5) 0.2089(3) 0.085(2) Uani 1 1 d . . .
O402 O 0.8195(3) 0.0392(4) 0.1862(3) 0.084(2) Uani 1 1 d . . .
O403 O 0.8446(2) -0.0205(4) 0.2789(2) 0.077(2) Uani 1 1 d . . .
O404 O 0.7817(2) -0.0889(5) 0.1964(2) 0.086(2) Uani 1 1 d . . .
Cl5 Cl 1.0000 -0.13115(17) 0.7500 0.0548(6) Uani 1 2 d S TU P
O501 O 0.9719(3) -0.0870(5) 0.6989(4) 0.112(3) Uani 1 1 d . U .
O502 O 0.9672(4) -0.1895(7) 0.7619(4) 0.130(3) Uani 1 1 d . U .
Cl6 Cl 0.5001(3) 0.03659(16) 0.2428(3) 0.0345(11) Uani 0.5 1 d D . P
O601 O 0.4776(3) 0.0067(4) 0.1838(3) 0.039(2) Uani 0.5 1 d D . P
O602 O 0.4800(3) 0.1189(4) 0.2446(4) 0.046(3) Uani 0.5 1 d D . P
O603 O 0.5560(3) 0.0416(5) 0.2643(4) 0.066(3) Uani 0.5 1 d D . P
O604 O 0.4869(4) -0.0198(5) 0.2786(4) 0.051(3) Uani 0.5 1 d D . P
Cl7 Cl 0.69388(9) 0.12983(17) 0.26856(10) 0.0726(6) Uani 1 1 d . U .
O701 O 0.6514(2) 0.1633(5) 0.2190(3) 0.094(2) Uani 1 1 d . U .
O702 O 0.7228(3) 0.1932(5) 0.3097(3) 0.105(3) Uani 1 1 d . U .
O703 O 0.6731(3) 0.0712(6) 0.2957(3) 0.114(3) Uani 1 1 d . U .
O704 O 0.7285(5) 0.0946(11) 0.2519(7) 0.237(7) Uani 1 1 d . U .
C800 C 0.5953(4) -0.0332(5) 0.4766(4) 0.070(2) Uani 1 1 d . . .
H80A H 0.6307 -0.0093 0.5002 0.084 Uiso 1 1 calc R U .
H80B H 0.5845 -0.0157 0.4355 0.084 Uiso 1 1 calc R U .
Cl81 Cl 0.55412(10) 0.00841(14) 0.49939(11) 0.0711(6) Uani 1 1 d . . .
Cl82 Cl 0.60047(8) -0.14438(13) 0.48003(11) 0.0632(5) Uani 1 1 d . . .
C850 C 0.8819(4) -0.0387(6) 0.4778(6) 0.090(3) Uani 1 1 d . U .
H85A H 0.8579 -0.0130 0.4400 0.108 Uiso 1 1 calc R U .
H85B H 0.8691 -0.0226 0.5070 0.108 Uiso 1 1 calc R U .
Cl86 Cl 0.94324(7) 0.00258(12) 0.49869(11) 0.0641(6) Uani 1 1 d . U .
Cl87 Cl 0.87827(7) -0.14728(11) 0.47003(10) 0.0567(5) Uani 1 1 d . U .
C900 C 0.7612(3) 0.4092(4) 0.5269(4) 0.0505(18) Uani 1 1 d . . .
H90A H 0.7432 0.4157 0.4839 0.061 Uiso 1 1 calc R U .
H90B H 0.7653 0.3481 0.5357 0.061 Uiso 1 1 calc R U .
Cl91 Cl 0.82385(7) 0.45600(13) 0.55344(12) 0.0710(6) Uani 1 1 d . . .
Cl92 Cl 0.72197(8) 0.45304(12) 0.55743(9) 0.0578(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0350
0.00 0.00 1.00 0.0350
0.00 1.00 0.00 0.0250
0.00 -1.00 0.00 0.0250
-1.00 0.00 0.00 0.0650
1.00 0.00 0.00 0.0650
-1.00 0.00 1.00 0.0850
1.00 0.00 -1.00 0.0850
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
N16 Cu1 N116 92.0(2) . .
N16 Cu1 N22 84.9(2) . .
N116 Cu1 N22 161.0(2) . .
N16 Cu1 N122 159.0(2) . .
N116 Cu1 N122 84.1(2) . .
N22 Cu1 N122 92.0(2) . .
N16 Cu1 Cl1 98.92(15) . .
N116 Cu1 Cl1 99.85(15) . .
N22 Cu1 Cl1 99.17(14) . .
N122 Cu1 Cl1 102.05(15) . .
N135 Cu2 N29 159.95(19) . .
N135 Cu2 N129 84.0(2) . .
N29 Cu2 N129 92.5(2) . .
N135 Cu2 N35 91.7(2) . .
N29 Cu2 N35 84.8(2) . .
N129 Cu2 N35 159.75(19) . .
N135 Cu2 Cl2 102.53(14) . .
N29 Cu2 Cl2 97.50(14) . .
N129 Cu2 Cl2 102.46(14) . .
N35 Cu2 Cl2 97.79(14) . .
N42 Cu3 N148 159.99(18) . .
N42 Cu3 N48 84.61(19) . .
N148 Cu3 N48 91.35(19) . .
N42 Cu3 N142 91.73(19) . .
N148 Cu3 N142 85.59(19) . .
N48 Cu3 N142 160.60(18) . .
N42 Cu3 Cl3 98.80(14) . .
N148 Cu3 Cl3 101.22(14) . .
N48 Cu3 Cl3 100.63(13) . .
N142 Cu3 Cl3 98.75(13) . .
C2 N1 C12 116.8(4) . .
N1 C2 N3 121.1(5) . .
N1 C2 N13 119.5(4) . .
N3 C2 N13 119.4(4) . .
C2 N3 C4 116.3(4) . .
N3 C4 N5 128.3(5) . .
N3 C4 N14 116.8(5) . .
N5 C4 N14 114.8(5) . .
C6 N5 C4 115.3(5) . .
N7 C6 N5 119.8(5) . .
N7 C6 N13 120.1(5) . .
N5 C6 N13 120.1(5) . .
C6 N7 C8 115.4(5) . .
N9 C8 N7 128.5(5) . .
N9 C8 N27 116.0(5) . .
N7 C8 N27 115.5(5) . .
C10 N9 C8 116.0(4) . .
N9 C10 N11 120.3(5) . .
N9 C10 N13 119.3(4) . .
N11 C10 N13 120.3(4) . .
C10 N11 C12 115.7(4) . .
N1 C12 N11 128.0(5) . .
N1 C12 N40 116.9(4) . .
N11 C12 N40 115.1(4) . .
C6 N13 C10 120.3(4) . .
C6 N13 C2 120.1(4) . .
C10 N13 C2 119.6(4) . .
C4 N14 C15 121.9(4) . .
C4 N14 C21 121.8(4) . .
C15 N14 C21 113.2(4) . .
N16 C15 C20 123.5(5) . .
N16 C15 N14 114.0(5) . .
C20 C15 N14 122.2(5) . .
C15 N16 C17 117.8(6) . .
C15 N16 Cu1 119.1(4) . .
C17 N16 Cu1 122.9(4) . .
N16 C17 C18 122.2(6) . .
C17 C18 C19 119.4(6) . .
C20 C19 C18 118.8(7) . .
C15 C20 C19 118.3(6) . .
N22 C21 C26 123.9(5) . .
N22 C21 N14 113.4(5) . .
C26 C21 N14 122.4(5) . .
C21 N22 C23 117.4(5) . .
C21 N22 Cu1 119.1(4) . .
C23 N22 Cu1 123.3(4) . .
N22 C23 C24 122.3(6) . .
C23 C24 C25 119.2(6) . .
C26 C25 C24 119.2(6) . .
C21 C26 C25 118.0(6) . .
C8 N27 C28 122.1(5) . .
C8 N27 C34 121.7(4) . .
C28 N27 C34 115.2(4) . .
N29 C28 C33 121.9(5) . .
N29 C28 N27 115.8(5) . .
C33 C28 N27 122.0(5) . .
C28 N29 C30 118.7(5) . .
C28 N29 Cu2 118.7(4) . .
C30 N29 Cu2 122.6(4) . .
N29 C30 C31 122.7(6) . .
C30 C31 C32 118.0(6) . .
C33 C32 C31 120.1(6) . .
C32 C33 C28 118.5(6) . .
N35 C34 C39 122.9(5) . .
N35 C34 N27 115.0(5) . .
C39 C34 N27 122.1(5) . .
C34 N35 C36 118.5(5) . .
C34 N35 Cu2 119.1(4) . .
C36 N35 Cu2 122.3(4) . .
N35 C36 C37 122.7(6) . .
C36 C37 C38 118.8(6) . .
C39 C38 C37 119.1(6) . .
C34 C39 C38 118.0(6) . .
C12 N40 C47 121.7(4) . .
C12 N40 C41 122.5(4) . .
C47 N40 C41 113.3(4) . .
N42 C41 C46 123.0(5) . .
N42 C41 N40 114.9(5) . .
C46 C41 N40 121.8(5) . .
C41 N42 C43 117.7(5) . .
C41 N42 Cu3 118.7(4) . .
C43 N42 Cu3 123.4(4) . .
N42 C43 C44 122.9(6) . .
C43 C44 C45 119.7(5) . .
C44 C45 C46 118.8(6) . .
C41 C46 C45 117.8(5) . .
N48 C47 C52 123.4(5) . .
N48 C47 N40 114.9(5) . .
C52 C47 N40 121.3(5) . .
C47 N48 C49 117.8(5) . .
C47 N48 Cu3 118.3(4) . .
C49 N48 Cu3 123.8(4) . .
N48 C49 C50 122.5(5) . .
C49 C50 C51 118.9(5) . .
C52 C51 C50 119.4(6) . .
C51 C52 C47 118.0(5) . .
C102 N101 C112 114.7(5) . .
N101 C102 N103 119.6(5) . .
N101 C102 N113 120.2(5) . .
N103 C102 N113 120.2(5) . .
C102 N103 C104 115.0(5) . .
N103 C104 N105 129.0(5) . .
N103 C104 N114 114.8(5) . .
N105 C104 N114 116.2(5) . .
C106 N105 C104 116.2(5) . .
N105 C106 N107 120.9(5) . .
N105 C106 N113 119.5(5) . .
N107 C106 N113 119.6(5) . .
C106 N107 C108 115.4(5) . .
N109 C108 N107 128.8(5) . .
N109 C108 N127 115.6(5) . .
N107 C108 N127 115.5(5) . .
C110 N109 C108 115.8(5) . .
N111 C110 N109 120.9(5) . .
N111 C110 N113 119.9(5) . .
N109 C110 N113 119.2(5) . .
C110 N111 C112 115.3(5) . .
N111 C112 N101 128.6(5) . .
N111 C112 N140 117.0(5) . .
N101 C112 N140 114.3(5) . .
C102 N113 C110 119.8(4) . .
C102 N113 C106 119.8(4) . .
C110 N113 C106 120.4(4) . .
C104 N114 C115 121.1(5) . .
C104 N114 C121 122.5(5) . .
C115 N114 C121 114.6(5) . .
N116 C115 C120 124.3(5) . .
N116 C115 N114 113.6(5) . .
C120 C115 N114 121.9(6) . .
C115 N116 C117 117.7(6) . .
C115 N116 Cu1 118.0(4) . .
C117 N116 Cu1 124.2(5) . .
C118 C117 N116 122.1(7) . .
C117 C118 C119 120.1(6) . .
C118 C119 C120 118.6(7) . .
C115 C120 C119 117.3(6) . .
N122 C121 C126 123.8(6) . .
N122 C121 N114 114.0(6) . .
C126 C121 N114 121.8(7) . .
C121 N122 C123 118.2(7) . .
C121 N122 Cu1 117.6(4) . .
C123 N122 Cu1 124.2(6) . .
C124 C123 N122 121.9(8) . .
C125 C124 C123 119.0(7) . .
C124 C125 C126 120.5(8) . .
C121 C126 C125 116.7(8) . .
C108 N127 C134 121.3(5) . .
C108 N127 C128 122.0(5) . .
C134 N127 C128 114.3(5) . .
N129 C128 C133 123.6(6) . .
N129 C128 N127 113.2(5) . .
C133 C128 N127 123.0(6) . .
C128 N129 C130 117.3(5) . .
C128 N129 Cu2 117.9(4) . .
C130 N129 Cu2 124.9(4) . .
N129 C130 C131 122.5(6) . .
C130 C131 C132 119.2(6) . .
C131 C132 C133 118.9(7) . .
C128 C133 C132 118.4(6) . .
N135 C134 C139 124.5(6) . .
N135 C134 N127 113.6(5) . .
C139 C134 N127 121.6(6) . .
C134 N135 C136 117.6(6) . .
C134 N135 Cu2 117.6(4) . .
C136 N135 Cu2 124.8(4) . .
N135 C136 C137 121.3(6) . .
C136 C137 C138 119.9(7) . .
C137 C138 C139 119.5(7) . .
C134 C139 C138 117.1(7) . .
C112 N140 C141 121.2(4) . .
C112 N140 C147 122.0(4) . .
C141 N140 C147 114.9(4) . .
N142 C141 C146 124.0(5) . .
N142 C141 N140 113.9(5) . .
C146 C141 N140 122.0(5) . .
C141 N142 C143 117.9(5) . .
C141 N142 Cu3 116.8(4) . .
C143 N142 Cu3 125.4(4) . .
N142 C143 C144 122.5(6) . .
C143 C144 C145 118.6(6) . .
C146 C145 C144 119.1(6) . .
C141 C146 C145 117.9(6) . .
N148 C147 C152 124.1(5) . .
N148 C147 N140 113.6(5) . .
C152 C147 N140 122.2(5) . .
C147 N148 C149 117.8(5) . .
C147 N148 Cu3 117.1(4) . .
C149 N148 Cu3 125.1(4) . .
N148 C149 C150 121.8(6) . .
C149 C150 C151 119.7(6) . .
C152 C151 C150 119.6(6) . .
C151 C152 C147 117.0(6) . .
O404 Cl4 O402 110.8(4) . .
O404 Cl4 O403 108.6(4) . .
O402 Cl4 O403 108.4(4) . .
O404 Cl4 O401 108.0(5) . .
O402 Cl4 O401 109.5(4) . .
O403 Cl4 O401 111.5(4) . .
O501 Cl5 O501 119.1(7) . 2_756
O501 Cl5 O502 106.9(6) . 2_756
O501 Cl5 O502 111.4(5) 2_756 2_756
O501 Cl5 O502 111.4(5) . .
O501 Cl5 O502 106.9(6) 2_756 .
O502 Cl5 O502 99.4(9) 2_756 .
Cl6 Cl6 O604 126.5(9) 2_655 2_655
Cl6 Cl6 O602 87.1(9) 2_655 2_655
O604 Cl6 O602 129.4(8) 2_655 2_655
Cl6 Cl6 O601 148.4(17) 2_655 .
O604 Cl6 O601 49.8(6) 2_655 .
O602 Cl6 O601 119.9(6) 2_655 .
Cl6 Cl6 O603 96(2) 2_655 .
O604 Cl6 O603 73.0(7) 2_655 .
O602 Cl6 O603 66.0(6) 2_655 .
O601 Cl6 O603 109.5(4) . .
Cl6 Cl6 O604 41.7(8) 2_655 .
O604 Cl6 O604 91.9(7) 2_655 .
O602 Cl6 O604 128.7(7) 2_655 .
O601 Cl6 O604 109.7(4) . .
O603 Cl6 O604 109.8(4) . .
Cl6 Cl6 O602 78.2(8) 2_655 .
O604 Cl6 O602 155.3(7) 2_655 .
O602 Cl6 O602 43.0(7) 2_655 .
O601 Cl6 O602 109.4(4) . .
O603 Cl6 O602 108.8(4) . .
O604 Cl6 O602 109.7(4) . .
Cl6 Cl6 O603 70(2) 2_655 2_655
O604 Cl6 O603 120.0(7) 2_655 2_655
O602 Cl6 O603 105.9(5) 2_655 2_655
O601 Cl6 O603 85.7(5) . 2_655
O603 Cl6 O603 164.8(5) . 2_655
O604 Cl6 O603 64.3(5) . 2_655
O602 Cl6 O603 63.2(5) . 2_655
Cl6 Cl6 O601 25.3(14) 2_655 2_655
O604 Cl6 O601 104.0(5) 2_655 2_655
O602 Cl6 O601 94.9(5) 2_655 2_655
O601 Cl6 O601 144.6(5) . 2_655
O603 Cl6 O601 77.3(5) . 2_655
O604 Cl6 O601 39.8(4) . 2_655
O602 Cl6 O601 100.3(5) . 2_655
O603 Cl6 O601 91.1(5) 2_655 2_655
O604 O601 Cl6 53.6(4) 2_655 .
O604 O601 Cl6 54.5(4) 2_655 2_655
Cl6 O601 Cl6 6.3(4) . 2_655
O602 O602 Cl6 69.9(5) 2_655 2_655
O602 O602 Cl6 67.0(4) 2_655 .
Cl6 O602 Cl6 14.8(5) 2_655 .
O602 O602 O603 127.5(3) 2_655 2_655
Cl6 O602 O603 57.9(3) 2_655 2_655
Cl6 O602 O603 61.0(5) . 2_655
Cl6 O603 Cl6 13.9(5) . 2_655
Cl6 O603 O602 56.1(4) . 2_655
Cl6 O603 O602 55.8(4) 2_655 2_655
Cl6 O603 O604 46.2(4) . 2_655
Cl6 O603 O604 55.3(4) 2_655 2_655
O602 O603 O604 97.5(6) 2_655 2_655
O601 O604 Cl6 76.6(6) 2_655 2_655
O601 O604 Cl6 85.7(6) 2_655 .
Cl6 O604 Cl6 11.8(4) 2_655 .
O601 O604 O603 119.5(7) 2_655 2_655
Cl6 O604 O603 60.8(5) 2_655 2_655
Cl6 O604 O603 60.4(5) . 2_655
O704 Cl7 O701 109.2(8) . .
O704 Cl7 O702 105.1(8) . .
O701 Cl7 O702 112.5(5) . .
O704 Cl7 O703 112.8(9) . .
O701 Cl7 O703 107.9(5) . .
O702 Cl7 O703 109.4(5) . .
Cl81 C800 Cl82 116.1(5) . .
Cl86 C850 Cl87 114.8(5) . .
Cl92 C900 Cl91 112.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N16 2.012(6) .
Cu1 N116 2.025(5) .
Cu1 N22 2.026(5) .
Cu1 N122 2.037(6) .
Cu1 Cl1 2.3989(16) .
Cu2 N135 2.010(5) .
Cu2 N29 2.010(5) .
Cu2 N129 2.012(5) .
Cu2 N35 2.030(5) .
Cu2 Cl2 2.3944(16) .
Cu3 N42 2.004(5) .
Cu3 N148 2.021(5) .
Cu3 N48 2.030(5) .
Cu3 N142 2.035(5) .
Cu3 Cl3 2.3859(15) .
N1 C2 1.323(7) .
N1 C12 1.335(6) .
C2 N3 1.323(7) .
C2 N13 1.407(6) .
N3 C4 1.333(7) .
C4 N5 1.348(7) .
C4 N14 1.370(7) .
N5 C6 1.331(7) .
C6 N7 1.324(7) .
C6 N13 1.386(7) .
N7 C8 1.341(7) .
C8 N9 1.330(7) .
C8 N27 1.369(7) .
N9 C10 1.327(7) .
C10 N11 1.331(6) .
C10 N13 1.395(6) .
N11 C12 1.342(6) .
C12 N40 1.365(7) .
N14 C15 1.446(7) .
N14 C21 1.451(7) .
C15 N16 1.342(8) .
C15 C20 1.372(10) .
N16 C17 1.348(8) .
C17 C18 1.369(10) .
C18 C19 1.391(10) .
C19 C20 1.381(9) .
C21 N22 1.344(8) .
C21 C26 1.363(9) .
N22 C23 1.348(7) .
C23 C24 1.365(9) .
C24 C25 1.390(9) .
C25 C26 1.379(8) .
N27 C28 1.418(7) .
N27 C34 1.443(7) .
C28 N29 1.340(7) .
C28 C33 1.396(9) .
N29 C30 1.349(7) .
C30 C31 1.368(10) .
C31 C32 1.401(10) .
C32 C33 1.362(9) .
C34 N35 1.331(7) .
C34 C39 1.381(8) .
N35 C36 1.339(7) .
C36 C37 1.355(10) .
C37 C38 1.397(10) .
C38 C39 1.381(9) .
N40 C47 1.434(6) .
N40 C41 1.438(7) .
C41 N42 1.336(7) .
C41 C46 1.382(8) .
N42 C43 1.348(7) .
C43 C44 1.350(9) .
C44 C45 1.373(9) .
C45 C46 1.397(8) .
C47 N48 1.329(7) .
C47 C52 1.388(8) .
N48 C49 1.349(7) .
C49 C50 1.367(8) .
C50 C51 1.390(8) .
C51 C52 1.369(8) .
N101 C102 1.306(7) .
N101 C112 1.358(7) .
C102 N103 1.333(7) .
C102 N113 1.394(7) .
N103 C104 1.335(7) .
C104 N105 1.338(7) .
C104 N114 1.379(7) .
N105 C106 1.315(7) .
C106 N107 1.327(7) .
C106 N113 1.408(7) .
N107 C108 1.337(7) .
C108 N109 1.336(7) .
C108 N127 1.380(7) .
N109 C110 1.333(7) .
C110 N111 1.315(7) .
C110 N113 1.394(7) .
N111 C112 1.319(7) .
C112 N140 1.370(7) .
N114 C115 1.436(7) .
N114 C121 1.444(8) .
C115 N116 1.329(8) .
C115 C120 1.370(9) .
N116 C117 1.355(8) .
C117 C118 1.352(10) .
C118 C119 1.384(10) .
C119 C120 1.403(9) .
C121 N122 1.315(9) .
C121 C126 1.373(10) .
N122 C123 1.361(8) .
C123 C124 1.358(11) .
C124 C125 1.357(12) .
C125 C126 1.394(10) .
N127 C134 1.442(8) .
N127 C128 1.443(7) .
C128 N129 1.349(8) .
C128 C133 1.374(9) .
N129 C130 1.353(8) .
C130 C131 1.379(10) .
C131 C132 1.384(10) .
C132 C133 1.389(9) .
C134 N135 1.342(8) .
C134 C139 1.361(9) .
N135 C136 1.361(8) .
C136 C137 1.363(10) .
C137 C138 1.380(10) .
C138 C139 1.392(10) .
N140 C141 1.435(7) .
N140 C147 1.441(7) .
C141 N142 1.330(7) .
C141 C146 1.378(8) .
N142 C143 1.346(7) .
C143 C144 1.379(9) .
C144 C145 1.394(9) .
C145 C146 1.385(8) .
C147 N148 1.335(7) .
C147 C152 1.389(8) .
N148 C149 1.352(7) .
C149 C150 1.370(9) .
C150 C151 1.385(10) .
C151 C152 1.381(9) .
Cl4 O404 1.434(6) .
Cl4 O402 1.435(6) .
Cl4 O403 1.453(6) .
Cl4 O401 1.455(7) .
Cl5 O501 1.383(7) .
Cl5 O501 1.383(7) 2_756
Cl5 O502 1.431(8) 2_756
Cl5 O502 1.431(8) .
Cl6 Cl6 0.365(12) 2_655
Cl6 O604 1.184(9) 2_655
Cl6 O602 1.403(6) 2_655
Cl6 O601 1.431(5) .
Cl6 O603 1.432(5) .
Cl6 O604 1.432(5) .
Cl6 O602 1.432(5) .
Cl6 O603 1.514(13) 2_655
Cl6 O601 1.753(11) 2_655
O601 O604 1.125(12) 2_655
O601 Cl6 1.753(11) 2_655
O602 O602 1.040(16) 2_655
O602 Cl6 1.403(6) 2_655
O602 O603 1.545(13) 2_655
O603 Cl6 1.514(13) 2_655
O603 O602 1.545(13) 2_655
O603 O604 1.569(13) 2_655
O604 O601 1.125(12) 2_655
O604 Cl6 1.184(9) 2_655
O604 O603 1.568(13) 2_655
Cl7 O704 1.342(10) .
Cl7 O701 1.412(6) .
Cl7 O702 1.424(8) .
Cl7 O703 1.425(8) .
C800 Cl81 1.644(10) .
C800 Cl82 1.769(8) .
C850 Cl86 1.706(10) .
C850 Cl87 1.732(10) .
C900 Cl92 1.746(7) .
C900 Cl91 1.760(7) .
