#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/00/7000064.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_7000064
loop_
_publ_author_name
'Siegfried, Liselotte'
'Comparone, Antonio'
'Neuburger, Markus'
'Kaden, Thomas A.'
_publ_section_title
;
 Selective metal promoted hydrolysis of nitrile groups in the side
 chain of tetraazamacrocyclic Cu2+-complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              30
_journal_page_last               36
_journal_paper_doi               10.1039/b412857p
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' [Cu(C16 H36 N6 O1] (ClO4)2 H2O '
_chemical_formula_sum            'C16 H38 Cl2 Cu N6 O10'
_chemical_formula_weight         608.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-07-27
_audit_creation_method           CRYSTALS_ver_12.20
_cell_angle_alpha                105.1318(11)
_cell_angle_beta                 94.3250(9)
_cell_angle_gamma                112.9723(11)
_cell_formula_units_Z            6
_cell_length_a                   13.2769(3)
_cell_length_b                   16.8427(3)
_cell_length_c                   19.9307(4)
_cell_measurement_reflns_used    16941
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     3881.53(14)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32488
_diffrn_reflns_theta_full        26.959
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.912
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' blue '
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1902
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0604
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         9247
_refine_ls_number_restraints     1197
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.036060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.01 1.08 1.06 0.377 0.283
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0690
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0539
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                9247
_reflns_number_total             17659
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b412857p.txt
_cod_data_source_block           ccdc248568
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C16 H38 Cl2 Cu1 N6 O10 '
_cod_database_code               7000064
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.95735(4) -0.00656(3) -0.24879(3) 0.0302 1.0000 Uani . . . . . .
Cu2 Cu 0.67793(4) 0.31122(3) 0.07425(3) 0.0309 1.0000 Uani . . . . . .
Cu3 Cu 0.68750(4) 0.33738(3) -0.38364(3) 0.0344 1.0000 Uani . . . . . .
N1 N 1.0943(3) -0.0352(2) -0.2658(2) 0.0380 1.0000 Uani . . . . . .
N2 N 0.8605(3) -0.1350(2) -0.32818(19) 0.0357 1.0000 Uani . . . . . .
N3 N 0.8184(3) 0.0171(2) -0.2294(2) 0.0408 1.0000 Uani . . . . . .
N4 N 1.0240(3) 0.0656(2) -0.14008(18) 0.0364 1.0000 Uani . . . . . .
N5 N 1.0381(3) 0.0969(2) -0.3006(2) 0.0416 1.0000 Uani . . . . . .
N6 N 0.8398(5) -0.1926(4) -0.5177(3) 0.0744 1.0000 Uani . . . . . .
N7 N 0.5348(3) 0.3327(3) 0.0609(2) 0.0420 1.0000 Uani . . . . . .
N8 N 0.7252(3) 0.3758(2) -0.00355(19) 0.0360 1.0000 Uani . . . . . .
N9 N 0.8182(3) 0.2849(2) 0.0830(2) 0.0404 1.0000 Uani . . . . . .
N10 N 0.5944(3) 0.1874(2) 0.0957(2) 0.0445 1.0000 Uani . . . . . .
N11 N 0.7154(3) 0.4123(3) 0.1786(2) 0.0436 1.0000 Uani . . . . . .
N12 N 0.7971(4) 0.6000(3) -0.0034(2) 0.0603 1.0000 Uani . . . . . .
N13 N 0.7541(4) 0.4113(3) -0.4510(2) 0.0500 1.0000 Uani . . . . . .
N14 N 0.5769(3) 0.2346(3) -0.4774(2) 0.0470 1.0000 Uani . . . . . .
N15 N 0.6151(3) 0.2644(3) -0.3180(2) 0.0462 1.0000 Uani . . . . . .
N16 N 0.7185(3) 0.4539(3) -0.2979(2) 0.0435 1.0000 Uani . . . . . .
N17 N 0.8490(3) 0.3283(3) -0.3764(2) 0.0505 1.0000 Uani . . . . . .
N18 N 0.4484(7) 0.0719(5) -0.5998(4) 0.0692 0.5000 Uani D . . . . .
N180 N 0.6031(8) 0.1071(5) -0.6319(6) 0.0680 0.5000 Uani D . . . . .
C1 C 1.0526(4) -0.1173(3) -0.3309(2) 0.0430 1.0000 Uani . . . . . .
C2 C 0.9364(4) -0.1822(3) -0.3310(2) 0.0400 1.0000 Uani . . . . . .
C3 C 0.7561(4) -0.1907(3) -0.3076(3) 0.0434 1.0000 Uani . . . . . .
C4 C 0.6770(4) -0.1467(3) -0.2938(3) 0.0470 1.0000 Uani . . . . . .
C5 C 0.7211(4) -0.0646(3) -0.2258(3) 0.0492 1.0000 Uani . . . . . .
C6 C 0.7808(4) 0.0553(3) -0.2807(3) 0.0508 1.0000 Uani . . . . . .
C7 C 0.8534(4) 0.0863(3) -0.1575(3) 0.0513 1.0000 Uani . . . . . .
C8 C 0.9258(4) 0.0662(3) -0.1091(3) 0.0483 1.0000 Uani . . . . . .
C9 C 1.1069(4) 0.1622(3) -0.1259(3) 0.0444 1.0000 Uani . . . . . .
C10 C 1.0761(4) 0.0199(3) -0.1036(3) 0.0471 1.0000 Uani . . . . . .
C11 C 1.1733(4) 0.0098(3) -0.1339(3) 0.0490 1.0000 Uani . . . . . .
C12 C 1.1411(4) -0.0590(3) -0.2070(3) 0.0453 1.0000 Uani . . . . . .
C13 C 1.1808(4) 0.0427(3) -0.2806(3) 0.0450 1.0000 Uani . . . . . .
C14 C 1.1303(4) 0.0795(3) -0.3287(3) 0.0483 1.0000 Uani . . . . . .
C15 C 0.8376(4) -0.1209(3) -0.3976(2) 0.0432 1.0000 Uani . . . . . .
C16 C 0.7950(4) -0.2054(3) -0.4633(3) 0.0484 1.0000 Uani . . . . . .
C17 C 0.5555(4) 0.3946(3) 0.0162(3) 0.0478 1.0000 Uani . . . . . .
C18 C 0.6183(4) 0.3689(3) -0.0386(3) 0.0447 1.0000 Uani . . . . . .
C19 C 0.7709(4) 0.3268(3) -0.0584(2) 0.0424 1.0000 Uani . . . . . .
C20 C 0.8724(4) 0.3190(4) -0.0286(3) 0.0506 1.0000 Uani . . . . . .
C21 C 0.8496(4) 0.2542(3) 0.0140(3) 0.0496 1.0000 Uani . . . . . .
C22 C 0.9183(4) 0.3630(3) 0.1328(3) 0.0452 1.0000 Uani . . . . . .
C23 C 0.7882(5) 0.2087(3) 0.1133(3) 0.0544 1.0000 Uani . . . . . .
C24 C 0.6685(5) 0.1408(3) 0.0808(3) 0.0568 1.0000 Uani . . . . . .
C25 C 0.5790(5) 0.1987(4) 0.1699(3) 0.0645 1.0000 Uani . . . . . .
C26 C 0.4845(5) 0.1296(4) 0.0470(3) 0.0607 1.0000 Uani . . . . . .
C27 C 0.4019(4) 0.1705(4) 0.0517(3) 0.0659 1.0000 Uani . . . . . .
C28 C 0.4281(4) 0.2493(4) 0.0220(3) 0.0550 1.0000 Uani . . . . . .
C29 C 0.5222(4) 0.3800(4) 0.1322(3) 0.0552 1.0000 Uani . . . . . .
C30 C 0.6322(5) 0.4508(4) 0.1769(3) 0.0532 1.0000 Uani . . . . . .
C31 C 0.8057(4) 0.4743(3) 0.0299(3) 0.0428 1.0000 Uani . . . . . .
C32 C 0.8237(4) 0.5304(3) -0.0205(3) 0.0481 1.0000 Uani . . . . . .
C33 C 0.7044(5) 0.3469(4) -0.5248(3) 0.0627 1.0000 Uani . . . . . .
C34 C 0.5851(5) 0.2868(4) -0.5287(3) 0.0550 1.0000 Uani . . . . . .
C35 C 0.4586(4) 0.1961(4) -0.4673(3) 0.0593 1.0000 Uani . . . . . .
C36 C 0.4405(5) 0.1522(4) -0.4089(4) 0.0729 1.0000 Uani . . . . . .
C37 C 0.4892(5) 0.2189(4) -0.3363(3) 0.0660 1.0000 Uani . . . . . .
C38 C 0.6573(5) 0.1959(4) -0.3143(3) 0.0599 1.0000 Uani . . . . . .
C39 C 0.6490(5) 0.3337(4) -0.2452(3) 0.0533 1.0000 Uani . . . . . .
C40 C 0.6456(4) 0.4194(4) -0.2508(3) 0.0528 1.0000 Uani . . . . . .
C41 C 0.8356(5) 0.5031(4) -0.2566(3) 0.0563 1.0000 Uani . . . . . .
C42 C 0.6880(5) 0.5203(3) -0.3219(3) 0.0557 1.0000 Uani . . . . . .
C43 C 0.7549(5) 0.5584(3) -0.3730(4) 0.0666 1.0000 Uani . . . . . .
C44 C 0.7295(5) 0.4911(4) -0.4463(3) 0.0653 1.0000 Uani . . . . . .
C45 C 0.8774(5) 0.4396(4) -0.4374(3) 0.0681 1.0000 Uani . . . . . .
C46 C 0.9074(5) 0.3652(5) -0.4284(3) 0.0674 1.0000 Uani . . . . . .
C47 C 0.6154(5) 0.1620(3) -0.5035(3) 0.0600 1.0000 Uani D . . . . .
C48 C 0.5570(3) 0.0965(3) -0.5770(2) 0.0576 1.0000 Uani D . . . . .
O1 O 0.7222(4) -0.2783(3) -0.4640(2) 0.0712 1.0000 Uani . . . . . .
O2 O 0.8620(4) 0.5122(3) -0.0736(2) 0.0688 1.0000 Uani . . . . . .
O3 O 0.6140(7) 0.0764(5) -0.6200(5) 0.0687 0.5000 Uani D . . . . .
O4 O 0.9141(5) -0.2396(4) -0.1719(3) 0.0976 1.0000 Uani . . . . . .
O5 O 0.8166(5) -0.1630(4) -0.1177(4) 0.1097 1.0000 Uani . . . . . .
O6 O 0.9087(7) -0.2188(6) -0.0557(3) 0.1463 1.0000 Uani . . . . . .
O7 O 0.7546(5) -0.3178(4) -0.1357(5) 0.1456 1.0000 Uani . . . . . .
O8 O 0.5926(4) 0.0677(4) -0.1108(2) 0.0783 1.0000 Uani . . . . . .
O9 O 0.4884(8) 0.0025(5) -0.2235(3) 0.1738 1.0000 Uani . . . . . .
O10 O 0.5464(6) 0.1562(4) -0.1714(3) 0.1208 1.0000 Uani . . . . . .
O11 O 0.4160(5) 0.0552(6) -0.1333(4) 0.1381 1.0000 Uani . . . . . .
O12 O 0.9373(5) 0.6544(4) 0.1453(3) 0.1147 1.0000 Uani . . . . . .
O13 O 0.9976(4) 0.7312(3) 0.2675(3) 0.0919 1.0000 Uani . . . . . .
O14 O 0.9454(6) 0.5774(3) 0.2263(4) 0.1232 1.0000 Uani . . . . . .
O15 O 1.1031(5) 0.6739(5) 0.2046(3) 0.1267 1.0000 Uani . . . . . .
O16 O 0.6190(3) 0.7474(3) 0.1573(2) 0.0666 1.0000 Uani . . . . . .
O17 O 0.5394(4) 0.6010(3) 0.1645(4) 0.1073 1.0000 Uani . . . . . .
O18 O 0.7167(7) 0.7094(4) 0.2316(3) 0.1476 1.0000 Uani . . . . . .
O19 O 0.6897(5) 0.6430(3) 0.1147(4) 0.1145 1.0000 Uani . . . . . .
O20 O 0.9443(4) 0.3055(3) -0.7137(2) 0.0761 1.0000 Uani . . . . . .
O21 O 0.7737(4) 0.2458(3) -0.6804(3) 0.0948 1.0000 Uani . . . . . .
O22 O 0.9316(4) 0.3456(4) -0.5971(2) 0.0969 1.0000 Uani . . . . . .
O23 O 0.8557(6) 0.3955(4) -0.6745(4) 0.1191 1.0000 Uani . . . . . .
O24 O 0.9320(4) 0.0469(3) -0.4801(3) 0.0955 1.0000 Uani D U . . . .
O25 O 0.8961(5) 0.1566(4) -0.4098(2) 0.0959 0.6000 Uani D U . . . .
O26 O 0.8427(5) 0.1163(3) -0.5308(3) 0.0725 0.6000 Uani D U . . . .
O27 O 0.7529(4) 0.0204(4) -0.4690(3) 0.1052 0.6000 Uani D U . . . .
O30 O 0.4743(7) 0.0305(5) -0.5832(4) 0.0976 0.5000 Uani D . . . . .
O250 O 0.8134(5) 0.0929(4) -0.4156(2) 0.1230 0.4000 Uani D U . . . .
O260 O 0.9116(5) 0.1752(3) -0.4816(3) 0.1176 0.4000 Uani D U . . . .
O270 O 0.7711(4) 0.0358(4) -0.5370(3) 0.1280 0.4000 Uani D U . . . .
O280 O 0.8060(4) 0.6693(3) 0.3427(2) 0.0799 1.0000 Uani . . . . . .
O290 O 0.5577(7) 0.5555(5) 0.4576(6) 0.2142 1.0000 Uani . . . . . .
O300 O 0.7216(10) 0.4996(7) 0.3628(5) 0.0964 0.5000 Uani . U . . . .
O301 O 0.5908(10) 0.3386(9) 0.3044(6) 0.1052 0.5000 Uani . U . . . .
Cl1 Cl 0.84827(9) -0.23406(7) -0.12087(6) 0.0392 1.0000 Uani . . . . . .
Cl2 Cl 0.51259(9) 0.07080(7) -0.16136(6) 0.0387 1.0000 Uani . . . . . .
Cl3 Cl 0.99129(9) 0.65841(7) 0.21148(6) 0.0424 1.0000 Uani . . . . . .
Cl4 Cl 0.63981(9) 0.67503(8) 0.16897(6) 0.0448 1.0000 Uani . . . . . .
Cl5 Cl 0.87510(10) 0.32389(8) -0.66605(7) 0.0495 1.0000 Uani . . . . . .
Cl6 Cl 0.85520(10) 0.08602(8) -0.47512(6) 0.0470 1.0000 Uani D U . . . .
H4 H 1.0672 0.1567 -0.2667 0.0503 1.0000 Uiso . . . . . .
H5 H 0.9849 0.0920 -0.3387 0.0503 1.0000 Uiso . . . . . .
H6 H 0.8160 -0.2418 -0.5614 0.0782 1.0000 Uiso . . . . . .
H7 H 0.8966 -0.1341 -0.5141 0.0782 1.0000 Uiso . . . . . .
H14 H 0.7896 0.4594 0.1874 0.0515 1.0000 Uiso . . . . . .
H15 H 0.7090 0.3839 0.2150 0.0515 1.0000 Uiso . . . . . .
H16 H 0.8076 0.6383 -0.0328 0.0758 1.0000 Uiso . . . . . .
H17 H 0.7673 0.6122 0.0386 0.0758 1.0000 Uiso . . . . . .
H24 H 0.8932 0.3629 -0.3295 0.0577 1.0000 Uiso . . . . . .
H25 H 0.8365 0.2660 -0.3862 0.0577 1.0000 Uiso . . . . . .
H26 H 0.4146 0.0388 -0.6488 0.0678 0.5000 Uiso . . . . . .
H27 H 0.4043 0.0869 -0.5670 0.0678 0.5000 Uiso . . . . . .
H36 H 0.6698 0.1607 -0.6265 0.0767 0.5000 Uiso . . . . . .
H37 H 0.5700 0.0614 -0.6775 0.0767 0.5000 Uiso . . . . . .
H11 H 1.1012 -0.1472 -0.3313 0.0528 1.0000 Uiso . . . . . .
H12 H 1.0521 -0.0985 -0.3724 0.0528 1.0000 Uiso . . . . . .
H21 H 0.9096 -0.2334 -0.3735 0.0473 1.0000 Uiso . . . . . .
H22 H 0.9372 -0.2026 -0.2904 0.0473 1.0000 Uiso . . . . . .
H31 H 0.7176 -0.2473 -0.3453 0.0514 1.0000 Uiso . . . . . .
H32 H 0.7771 -0.2023 -0.2652 0.0514 1.0000 Uiso . . . . . .
H41 H 0.6646 -0.1268 -0.3333 0.0543 1.0000 Uiso . . . . . .
H42 H 0.6076 -0.1911 -0.2896 0.0543 1.0000 Uiso . . . . . .
H51 H 0.7435 -0.0828 -0.1876 0.0605 1.0000 Uiso . . . . . .
H52 H 0.6614 -0.0474 -0.2162 0.0605 1.0000 Uiso . . . . . .
H61 H 0.8429 0.1077 -0.2833 0.0644 1.0000 Uiso . . . . . .
H62 H 0.7518 0.0102 -0.3268 0.0644 1.0000 Uiso . . . . . .
H63 H 0.7235 0.0726 -0.2652 0.0644 1.0000 Uiso . . . . . .
H71 H 0.8946 0.1457 -0.1611 0.0609 1.0000 Uiso . . . . . .
H72 H 0.7884 0.0844 -0.1386 0.0609 1.0000 Uiso . . . . . .
H81 H 0.9507 0.1121 -0.0635 0.0562 1.0000 Uiso . . . . . .
H82 H 0.8838 0.0079 -0.1039 0.0562 1.0000 Uiso . . . . . .
H91 H 1.1710 0.1630 -0.1456 0.0499 1.0000 Uiso . . . . . .
H92 H 1.1297 0.1924 -0.0756 0.0499 1.0000 Uiso . . . . . .
H93 H 1.0732 0.1930 -0.1473 0.0499 1.0000 Uiso . . . . . .
H141 H 1.1867 0.1352 -0.3310 0.0546 1.0000 Uiso . . . . . .
H142 H 1.1018 0.0359 -0.3754 0.0546 1.0000 Uiso . . . . . .
H131 H 1.2321 0.0229 -0.3031 0.0514 1.0000 Uiso . . . . . .
H132 H 1.2200 0.0902 -0.2366 0.0514 1.0000 Uiso . . . . . .
H121 H 1.2066 -0.0664 -0.2182 0.0551 1.0000 Uiso . . . . . .
H122 H 1.0860 -0.1155 -0.2052 0.0551 1.0000 Uiso . . . . . .
H111 H 1.2114 -0.0084 -0.1022 0.0577 1.0000 Uiso . . . . . .
H112 H 1.2230 0.0679 -0.1364 0.0577 1.0000 Uiso . . . . . .
H101 H 1.1025 0.0553 -0.0543 0.0540 1.0000 Uiso . . . . . .
H102 H 1.0203 -0.0395 -0.1081 0.0540 1.0000 Uiso . . . . . .
H151 H 0.9057 -0.0770 -0.4037 0.0484 1.0000 Uiso . . . . . .
H152 H 0.7824 -0.0972 -0.3954 0.0484 1.0000 Uiso . . . . . .
H171 H 0.5987 0.4564 0.0456 0.0580 1.0000 Uiso . . . . . .
H172 H 0.4855 0.3885 -0.0069 0.0580 1.0000 Uiso . . . . . .
H181 H 0.6333 0.4091 -0.0667 0.0520 1.0000 Uiso . . . . . .
H182 H 0.5742 0.3075 -0.0687 0.0520 1.0000 Uiso . . . . . .
H191 H 0.7900 0.3592 -0.0921 0.0482 1.0000 Uiso . . . . . .
H192 H 0.7137 0.2667 -0.0820 0.0482 1.0000 Uiso . . . . . .
H201 H 0.9250 0.3781 0.0015 0.0589 1.0000 Uiso . . . . . .
H202 H 0.9045 0.2985 -0.0674 0.0589 1.0000 Uiso . . . . . .
H211 H 0.9158 0.2453 0.0234 0.0602 1.0000 Uiso . . . . . .
H212 H 0.7896 0.1973 -0.0141 0.0602 1.0000 Uiso . . . . . .
H221 H 0.8987 0.3832 0.1775 0.0552 1.0000 Uiso . . . . . .
H222 H 0.9766 0.3440 0.1399 0.0552 1.0000 Uiso . . . . . .
H223 H 0.9439 0.4120 0.1131 0.0552 1.0000 Uiso . . . . . .
H231 H 0.8369 0.1793 0.1031 0.0702 1.0000 Uiso . . . . . .
H232 H 0.7960 0.2320 0.1637 0.0702 1.0000 Uiso . . . . . .
H241 H 0.6608 0.1166 0.0304 0.0700 1.0000 Uiso . . . . . .
H242 H 0.6485 0.0922 0.1010 0.0700 1.0000 Uiso . . . . . .
H251 H 0.5310 0.2288 0.1798 0.0754 1.0000 Uiso . . . . . .
H252 H 0.6502 0.2345 0.2016 0.0754 1.0000 Uiso . . . . . .
H253 H 0.5459 0.1401 0.1764 0.0754 1.0000 Uiso . . . . . .
H261 H 0.4969 0.1175 -0.0007 0.0653 1.0000 Uiso . . . . . .
H262 H 0.4525 0.0736 0.0576 0.0653 1.0000 Uiso . . . . . .
H271 H 0.3990 0.1920 0.1008 0.0692 1.0000 Uiso . . . . . .
H272 H 0.3301 0.1235 0.0261 0.0692 1.0000 Uiso . . . . . .
H281 H 0.4341 0.2287 -0.0266 0.0602 1.0000 Uiso . . . . . .
H282 H 0.3673 0.2667 0.0241 0.0602 1.0000 Uiso . . . . . .
H291 H 0.4736 0.4085 0.1262 0.0684 1.0000 Uiso . . . . . .
H292 H 0.4900 0.3359 0.1559 0.0684 1.0000 Uiso . . . . . .
H301 H 0.6589 0.5000 0.1574 0.0664 1.0000 Uiso . . . . . .
H302 H 0.6226 0.4731 0.2243 0.0664 1.0000 Uiso . . . . . .
H311 H 0.8765 0.4770 0.0480 0.0502 1.0000 Uiso . . . . . .
H312 H 0.7775 0.5007 0.0684 0.0502 1.0000 Uiso . . . . . .
H331 H 0.7087 0.3807 -0.5574 0.0743 1.0000 Uiso . . . . . .
H332 H 0.7447 0.3104 -0.5369 0.0743 1.0000 Uiso . . . . . .
H341 H 0.5534 0.2450 -0.5760 0.0620 1.0000 Uiso . . . . . .
H342 H 0.5447 0.3233 -0.5173 0.0620 1.0000 Uiso . . . . . .
H351 H 0.4130 0.1510 -0.5111 0.0634 1.0000 Uiso . . . . . .
H352 H 0.4354 0.2446 -0.4561 0.0634 1.0000 Uiso . . . . . .
H361 H 0.4743 0.1104 -0.4158 0.0758 1.0000 Uiso . . . . . .
H362 H 0.3617 0.1196 -0.4125 0.0758 1.0000 Uiso . . . . . .
H371 H 0.4630 0.2653 -0.3321 0.0775 1.0000 Uiso . . . . . .
H372 H 0.4632 0.1876 -0.3028 0.0775 1.0000 Uiso . . . . . .
H381 H 0.7374 0.2246 -0.3027 0.0780 1.0000 Uiso . . . . . .
H382 H 0.6329 0.1490 -0.3594 0.0780 1.0000 Uiso . . . . . .
H383 H 0.6290 0.1697 -0.2785 0.0780 1.0000 Uiso . . . . . .
H391 H 0.7234 0.3464 -0.2243 0.0687 1.0000 Uiso . . . . . .
H392 H 0.5984 0.3099 -0.2160 0.0687 1.0000 Uiso . . . . . .
H401 H 0.6705 0.4640 -0.2046 0.0636 1.0000 Uiso . . . . . .
H402 H 0.5705 0.4073 -0.2695 0.0636 1.0000 Uiso . . . . . .
H411 H 0.8849 0.5264 -0.2866 0.0613 1.0000 Uiso . . . . . .
H412 H 0.8411 0.5526 -0.2171 0.0613 1.0000 Uiso . . . . . .
H413 H 0.8560 0.4621 -0.2397 0.0613 1.0000 Uiso . . . . . .
H421 H 0.6991 0.5700 -0.2808 0.0636 1.0000 Uiso . . . . . .
H422 H 0.6106 0.4900 -0.3446 0.0636 1.0000 Uiso . . . . . .
H431 H 0.7401 0.6082 -0.3779 0.0766 1.0000 Uiso . . . . . .
H432 H 0.8326 0.5801 -0.3534 0.0766 1.0000 Uiso . . . . . .
H441 H 0.7723 0.5234 -0.4752 0.0764 1.0000 Uiso . . . . . .
H442 H 0.6513 0.4687 -0.4652 0.0764 1.0000 Uiso . . . . . .
H451 H 0.9061 0.4568 -0.4768 0.0744 1.0000 Uiso . . . . . .
H452 H 0.9111 0.4908 -0.3950 0.0744 1.0000 Uiso . . . . . .
H461 H 0.9865 0.3893 -0.4120 0.0779 1.0000 Uiso . . . . . .
H462 H 0.8854 0.3178 -0.4730 0.0779 1.0000 Uiso . . . . . .
H471 H 0.6936 0.1910 -0.5036 0.0699 1.0000 Uiso . . . . . .
H472 H 0.6043 0.1276 -0.4710 0.0699 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'Cu  ' 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Cu1 . N2 . 85.78(14) yes
N1 . Cu1 . N3 . 177.18(15) yes
N2 . Cu1 . N3 . 93.33(14) yes
N1 . Cu1 . N4 . 93.91(14) yes
N2 . Cu1 . N4 . 147.32(14) yes
N3 . Cu1 . N4 . 85.39(15) yes
N1 . Cu1 . N5 . 82.33(14) yes
N2 . Cu1 . N5 . 109.37(14) yes
N3 . Cu1 . N5 . 100.49(14) yes
N4 . Cu1 . N5 . 102.94(14) yes
N1 . Cu1 . C2 . 56.92(14) yes
N2 . Cu1 . C2 . 30.63(13) yes
N3 . Cu1 . C2 . 121.66(14) yes
N4 . Cu1 . C2 . 129.88(13) yes
N5 . Cu1 . C2 . 110.94(13) yes
N1 . Cu1 . C7 . 149.70(15) yes
N2 . Cu1 . C7 . 121.25(14) yes
N3 . Cu1 . C7 . 30.08(15) yes
N4 . Cu1 . C7 . 56.09(15) yes
N5 . Cu1 . C7 . 99.13(15) yes
N1 . Cu1 . C8 . 122.11(15) yes
N2 . Cu1 . C8 . 130.21(14) yes
N3 . Cu1 . C8 . 56.69(15) yes
N4 . Cu1 . C8 . 30.14(14) yes
N5 . Cu1 . C8 . 114.27(14) yes
C2 . Cu1 . C7 . 144.33(14) yes
C2 . Cu1 . C8 . 134.12(14) yes
C7 . Cu1 . C8 . 30.31(15) yes
N7 . Cu2 . N8 . 85.51(15) yes
N7 . Cu2 . N9 . 177.30(15) yes
N8 . Cu2 . N9 . 93.73(14) yes
N7 . Cu2 . N10 . 93.87(16) yes
N8 . Cu2 . N10 . 146.99(15) yes
N9 . Cu2 . N10 . 85.36(15) yes
N7 . Cu2 . N11 . 83.19(15) yes
N8 . Cu2 . N11 . 110.58(14) yes
N9 . Cu2 . N11 . 99.49(15) yes
N10 . Cu2 . N11 . 102.08(15) yes
N7 . Cu2 . C18 . 56.96(15) yes
N8 . Cu2 . C18 . 30.43(14) yes
N9 . Cu2 . C18 . 121.77(15) yes
N10 . Cu2 . C18 . 129.38(14) yes
N11 . Cu2 . C18 . 112.62(14) yes
N7 . Cu2 . C23 . 149.75(16) yes
N8 . Cu2 . C23 . 121.27(15) yes
N9 . Cu2 . C23 . 29.90(15) yes
N10 . Cu2 . C23 . 56.14(16) yes
N11 . Cu2 . C23 . 98.21(15) yes
N7 . Cu2 . C24 . 121.88(16) yes
N8 . Cu2 . C24 . 129.68(15) yes
N9 . Cu2 . C24 . 56.85(16) yes
N10 . Cu2 . C24 . 30.21(16) yes
N11 . Cu2 . C24 . 113.73(16) yes
C18 . Cu2 . C23 . 143.80(15) yes
C18 . Cu2 . C24 . 132.96(15) yes
C23 . Cu2 . C24 . 30.64(16) yes
N13 . Cu3 . N14 . 85.56(16) yes
N13 . Cu3 . N15 . 177.56(17) yes
N14 . Cu3 . N15 . 93.35(16) yes
N13 . Cu3 . N16 . 93.99(16) yes
N14 . Cu3 . N16 . 147.87(15) yes
N15 . Cu3 . N16 . 85.77(16) yes
N13 . Cu3 . N17 . 82.09(17) yes
N14 . Cu3 . N17 . 108.39(15) yes
N15 . Cu3 . N17 . 100.33(16) yes
N16 . Cu3 . N17 . 103.34(15) yes
N13 . Cu3 . C33 . 29.93(16) yes
N14 . Cu3 . C33 . 56.18(17) yes
N15 . Cu3 . C33 . 149.31(17) yes
N16 . Cu3 . C33 . 121.44(17) yes
N17 . Cu3 . C33 . 87.64(17) yes
N13 . Cu3 . C34 . 56.59(16) yes
N14 . Cu3 . C34 . 30.84(15) yes
N15 . Cu3 . C34 . 121.90(16) yes
N16 . Cu3 . C34 . 129.94(15) yes
N17 . Cu3 . C34 . 110.19(16) yes
N13 . Cu3 . C39 . 149.52(17) yes
N14 . Cu3 . C39 . 121.97(17) yes
N15 . Cu3 . C39 . 30.68(16) yes
N16 . Cu3 . C39 . 55.91(16) yes
N17 . Cu3 . C39 . 99.09(15) yes
N13 . Cu3 . C40 . 122.00(17) yes
N14 . Cu3 . C40 . 131.32(16) yes
N15 . Cu3 . C40 . 57.33(16) yes
N16 . Cu3 . C40 . 29.76(16) yes
N17 . Cu3 . C40 . 114.18(15) yes
C33 . Cu3 . C34 . 30.16(17) yes
C33 . Cu3 . C39 . 173.16(17) yes
C34 . Cu3 . C39 . 145.19(17) yes
C33 . Cu3 . C40 . 144.61(17) yes
C34 . Cu3 . C40 . 134.88(16) yes
C39 . Cu3 . C40 . 30.33(16) yes
Cu1 . N1 . C1 . 105.9(3) yes
Cu1 . N1 . C12 . 114.5(3) yes
C1 . N1 . C12 . 107.2(3) yes
Cu1 . N1 . C13 . 108.7(3) yes
C1 . N1 . C13 . 108.9(3) yes
C12 . N1 . C13 . 111.5(4) yes
Cu1 . N2 . C2 . 102.9(2) yes
Cu1 . N2 . C3 . 112.8(3) yes
C2 . N2 . C3 . 108.1(3) yes
Cu1 . N2 . C15 . 109.7(2) yes
C2 . N2 . C15 . 110.4(3) yes
C3 . N2 . C15 . 112.4(3) yes
Cu1 . N3 . C5 . 113.8(3) yes
Cu1 . N3 . C6 . 113.6(3) yes
C5 . N3 . C6 . 109.1(4) yes
Cu1 . N3 . C7 . 105.8(3) yes
C5 . N3 . C7 . 106.4(4) yes
C6 . N3 . C7 . 107.7(4) yes
Cu1 . N4 . C8 . 104.4(3) yes
Cu1 . N4 . C9 . 113.7(3) yes
C8 . N4 . C9 . 108.4(3) yes
Cu1 . N4 . C10 . 113.1(3) yes
C8 . N4 . C10 . 108.2(4) yes
C9 . N4 . C10 . 108.7(4) yes
Cu1 . N5 . C14 . 107.5(3) yes
Cu1 . N5 . H4 . 109.971 no
C14 . N5 . H4 . 109.965 no
Cu1 . N5 . H5 . 109.966 no
C14 . N5 . H5 . 109.959 no
H4 . N5 . H5 . 109.466 no
C16 . N6 . H6 . 120.000 no
C16 . N6 . H7 . 119.997 no
H6 . N6 . H7 . 120.003 no
Cu2 . N7 . C17 . 106.0(3) yes
Cu2 . N7 . C28 . 116.1(3) yes
C17 . N7 . C28 . 106.1(4) yes
Cu2 . N7 . C29 . 108.1(3) yes
C17 . N7 . C29 . 109.3(4) yes
C28 . N7 . C29 . 111.0(4) yes
Cu2 . N8 . C18 . 103.2(3) yes
Cu2 . N8 . C19 . 112.6(3) yes
C18 . N8 . C19 . 108.3(3) yes
Cu2 . N8 . C31 . 111.3(3) yes
C18 . N8 . C31 . 109.9(3) yes
C19 . N8 . C31 . 111.3(3) yes
Cu2 . N9 . C21 . 114.1(3) yes
Cu2 . N9 . C22 . 113.4(3) yes
C21 . N9 . C22 . 109.0(4) yes
Cu2 . N9 . C23 . 105.9(3) yes
C21 . N9 . C23 . 106.9(4) yes
C22 . N9 . C23 . 107.1(4) yes
Cu2 . N10 . C24 . 103.8(3) yes
Cu2 . N10 . C25 . 114.3(3) yes
C24 . N10 . C25 . 109.2(4) yes
Cu2 . N10 . C26 . 111.8(3) yes
C24 . N10 . C26 . 108.3(4) yes
C25 . N10 . C26 . 109.1(4) yes
Cu2 . N11 . C30 . 106.6(3) yes
Cu2 . N11 . H14 . 110.188 no
C30 . N11 . H14 . 110.174 no
Cu2 . N11 . H15 . 110.192 no
C30 . N11 . H15 . 110.191 no
H14 . N11 . H15 . 109.459 no
C32 . N12 . H16 . 120.003 no
C32 . N12 . H17 . 119.993 no
H16 . N12 . H17 . 120.004 no
Cu3 . N13 . C33 . 106.1(3) yes
Cu3 . N13 . C44 . 116.0(4) yes
C33 . N13 . C44 . 107.3(4) yes
Cu3 . N13 . C45 . 107.7(3) yes
C33 . N13 . C45 . 109.0(4) yes
C44 . N13 . C45 . 110.5(4) yes
Cu3 . N14 . C34 . 102.3(3) yes
Cu3 . N14 . C35 . 112.0(3) yes
C34 . N14 . C35 . 108.7(4) yes
Cu3 . N14 . C47 . 111.5(3) yes
C34 . N14 . C47 . 110.2(4) yes
C35 . N14 . C47 . 111.7(4) yes
Cu3 . N15 . C37 . 114.0(3) yes
Cu3 . N15 . C38 . 112.7(3) yes
C37 . N15 . C38 . 109.2(4) yes
Cu3 . N15 . C39 . 105.1(3) yes
C37 . N15 . C39 . 107.4(4) yes
C38 . N15 . C39 . 108.0(4) yes
Cu3 . N16 . C40 . 104.5(3) yes
Cu3 . N16 . C41 . 115.0(3) yes
C40 . N16 . C41 . 108.1(4) yes
Cu3 . N16 . C42 . 111.4(3) yes
C40 . N16 . C42 . 109.4(4) yes
C41 . N16 . C42 . 108.2(4) yes
Cu3 . N17 . C46 . 108.8(3) yes
Cu3 . N17 . H24 . 109.640 no
C46 . N17 . H24 . 109.644 no
Cu3 . N17 . H25 . 109.648 no
C46 . N17 . H25 . 109.656 no
H24 . N17 . H25 . 109.479 no
C48 . N18 . O30 . 58.9(7) yes
C48 . N18 . H26 . 120.052 no
O30 . N18 . H26 . 103.888 no
C48 . N18 . H27 . 119.981 no
O30 . N18 . H27 . 105.663 no
H26 . N18 . H27 . 119.965 no
C48 . N180 . H36 . 119.989 no
C48 . N180 . H37 . 119.956 no
H36 . N180 . H37 . 120.054 no
N1 . C1 . C2 . 110.0(4) yes
N1 . C1 . H11 . 109.345 no
C2 . C1 . H11 . 109.329 no
N1 . C1 . H12 . 109.331 no
C2 . C1 . H12 . 109.328 no
H11 . C1 . H12 . 109.451 no
N2 . C2 . C1 . 109.6(3) yes
N2 . C2 . Cu1 . 46.43(17) yes
C1 . C2 . Cu1 . 75.2(2) yes
N2 . C2 . H21 . 109.415 no
C1 . C2 . H21 . 109.443 no
Cu1 . C2 . H21 . 152.584 no
N2 . C2 . H22 . 109.433 no
C1 . C2 . H22 . 109.446 no
Cu1 . C2 . H22 . 93.364 no
H21 . C2 . H22 . 109.465 no
N2 . C3 . C4 . 114.5(4) yes
N2 . C3 . H31 . 108.183 no
C4 . C3 . H31 . 108.197 no
N2 . C3 . H32 . 108.193 no
C4 . C3 . H32 . 108.209 no
H31 . C3 . H32 . 109.467 no
C3 . C4 . C5 . 113.2(4) yes
C3 . C4 . H41 . 108.523 no
C5 . C4 . H41 . 108.522 no
C3 . C4 . H42 . 108.518 no
C5 . C4 . H42 . 108.523 no
H41 . C4 . H42 . 109.473 no
C4 . C5 . N3 . 114.7(4) yes
C4 . C5 . H51 . 108.157 no
N3 . C5 . H51 . 108.159 no
C4 . C5 . H52 . 108.155 no
N3 . C5 . H52 . 108.157 no
H51 . C5 . H52 . 109.471 no
N3 . C6 . H61 . 109.468 no
N3 . C6 . H62 . 109.460 no
H61 . C6 . H62 . 109.463 no
N3 . C6 . H63 . 109.477 no
H61 . C6 . H63 . 109.485 no
H62 . C6 . H63 . 109.474 no
N3 . C7 . Cu1 . 44.09(19) yes
N3 . C7 . C8 . 109.7(4) yes
Cu1 . C7 . C8 . 74.8(2) yes
N3 . C7 . H71 . 109.422 no
Cu1 . C7 . H71 . 97.406 no
C8 . C7 . H71 . 109.424 no
N3 . C7 . H72 . 109.431 no
Cu1 . C7 . H72 . 148.693 no
C8 . C7 . H72 . 109.431 no
H71 . C7 . H72 . 109.461 no
C7 . C8 . N4 . 109.2(4) yes
C7 . C8 . Cu1 . 74.9(3) yes
N4 . C8 . Cu1 . 45.42(19) yes
C7 . C8 . H81 . 109.538 no
N4 . C8 . H81 . 109.535 no
Cu1 . C8 . H81 . 151.260 no
C7 . C8 . H82 . 109.532 no
N4 . C8 . H82 . 109.539 no
Cu1 . C8 . H82 . 94.718 no
H81 . C8 . H82 . 109.470 no
N4 . C9 . H91 . 109.463 no
N4 . C9 . H92 . 109.476 no
H91 . C9 . H92 . 109.474 no
N4 . C9 . H93 . 109.470 no
H91 . C9 . H93 . 109.464 no
H92 . C9 . H93 . 109.480 no
N4 . C10 . C11 . 113.1(4) yes
N4 . C10 . H101 . 108.539 no
C11 . C10 . H101 . 108.563 no
N4 . C10 . H102 . 108.541 no
C11 . C10 . H102 . 108.553 no
H101 . C10 . H102 . 109.469 no
C10 . C11 . C12 . 114.7(4) yes
C10 . C11 . H111 . 108.162 no
C12 . C11 . H111 . 108.155 no
C10 . C11 . H112 . 108.160 no
C12 . C11 . H112 . 108.142 no
H111 . C11 . H112 . 109.452 no
C11 . C12 . N1 . 115.8(4) yes
C11 . C12 . H121 . 107.876 no
N1 . C12 . H121 . 107.863 no
C11 . C12 . H122 . 107.866 no
N1 . C12 . H122 . 107.871 no
H121 . C12 . H122 . 109.453 no
N1 . C13 . C14 . 111.9(4) yes
N1 . C13 . H131 . 108.873 no
C14 . C13 . H131 . 108.873 no
N1 . C13 . H132 . 108.875 no
C14 . C13 . H132 . 108.866 no
H131 . C13 . H132 . 109.464 no
C13 . C14 . N5 . 109.8(4) yes
C13 . C14 . H141 . 109.390 no
N5 . C14 . H141 . 109.402 no
C13 . C14 . H142 . 109.384 no
N5 . C14 . H142 . 109.401 no
H141 . C14 . H142 . 109.462 no
N2 . C15 . C16 . 116.1(4) yes
N2 . C15 . H151 . 107.790 no
C16 . C15 . H151 . 107.789 no
N2 . C15 . H152 . 107.785 no
C16 . C15 . H152 . 107.791 no
H151 . C15 . H152 . 109.470 no
C15 . C16 . N6 . 114.8(5) yes
C15 . C16 . O1 . 121.6(5) yes
N6 . C16 . O1 . 123.6(5) yes
N7 . C17 . C18 . 109.0(4) yes
N7 . C17 . H171 . 109.605 no
C18 . C17 . H171 . 109.602 no
N7 . C17 . H172 . 109.594 no
C18 . C17 . H172 . 109.584 no
H171 . C17 . H172 . 109.454 no
C17 . C18 . N8 . 109.9(4) yes
C17 . C18 . Cu2 . 76.1(3) yes
N8 . C18 . Cu2 . 46.36(19) yes
C17 . C18 . H181 . 109.369 no
N8 . C18 . H181 . 109.341 no
Cu2 . C18 . H181 . 152.935 no
C17 . C18 . H182 . 109.370 no
N8 . C18 . H182 . 109.349 no
Cu2 . C18 . H182 . 92.562 no
H181 . C18 . H182 . 109.469 no
N8 . C19 . C20 . 114.0(4) yes
N8 . C19 . H191 . 108.343 no
C20 . C19 . H191 . 108.322 no
N8 . C19 . H192 . 108.340 no
C20 . C19 . H192 . 108.317 no
H191 . C19 . H192 . 109.449 no
C19 . C20 . C21 . 114.2(4) yes
C19 . C20 . H201 . 108.300 no
C21 . C20 . H201 . 108.283 no
C19 . C20 . H202 . 108.305 no
C21 . C20 . H202 . 108.270 no
H201 . C20 . H202 . 109.452 no
C20 . C21 . N9 . 115.0(4) yes
C20 . C21 . H211 . 108.096 no
N9 . C21 . H211 . 108.068 no
C20 . C21 . H212 . 108.089 no
N9 . C21 . H212 . 108.074 no
H211 . C21 . H212 . 109.458 no
N9 . C22 . H221 . 109.464 no
N9 . C22 . H222 . 109.467 no
H221 . C22 . H222 . 109.475 no
N9 . C22 . H223 . 109.468 no
H221 . C22 . H223 . 109.477 no
H222 . C22 . H223 . 109.476 no
N9 . C23 . Cu2 . 44.23(19) yes
N9 . C23 . C24 . 109.5(4) yes
Cu2 . C23 . C24 . 74.4(3) yes
N9 . C23 . H231 . 109.484 no
Cu2 . C23 . H231 . 148.725 no
C24 . C23 . H231 . 109.465 no
N9 . C23 . H232 . 109.471 no
Cu2 . C23 . H232 . 97.523 no
C24 . C23 . H232 . 109.454 no
H231 . C23 . H232 . 109.472 no
C23 . C24 . N10 . 109.0(4) yes
C23 . C24 . Cu2 . 75.0(3) yes
N10 . C24 . Cu2 . 46.02(19) yes
C23 . C24 . H241 . 109.586 no
N10 . C24 . H241 . 109.600 no
Cu2 . C24 . H241 . 93.557 no
C23 . C24 . H242 . 109.594 no
N10 . C24 . H242 . 109.607 no
Cu2 . C24 . H242 . 152.380 no
H241 . C24 . H242 . 109.469 no
N10 . C25 . H251 . 109.474 no
N10 . C25 . H252 . 109.468 no
H251 . C25 . H252 . 109.450 no
N10 . C25 . H253 . 109.490 no
H251 . C25 . H253 . 109.477 no
H252 . C25 . H253 . 109.468 no
N10 . C26 . C27 . 115.1(5) yes
N10 . C26 . H261 . 108.056 no
C27 . C26 . H261 . 108.049 no
N10 . C26 . H262 . 108.068 no
C27 . C26 . H262 . 108.048 no
H261 . C26 . H262 . 109.480 no
C26 . C27 . C28 . 115.2(4) yes
C26 . C27 . H271 . 108.030 no
C28 . C27 . H271 . 107.995 no
C26 . C27 . H272 . 108.032 no
C28 . C27 . H272 . 108.009 no
H271 . C27 . H272 . 109.470 no
C27 . C28 . N7 . 114.7(4) yes
C27 . C28 . H281 . 108.132 no
N7 . C28 . H281 . 108.163 no
C27 . C28 . H282 . 108.139 no
N7 . C28 . H282 . 108.163 no
H281 . C28 . H282 . 109.464 no
N7 . C29 . C30 . 111.5(4) yes
N7 . C29 . H291 . 108.980 no
C30 . C29 . H291 . 108.954 no
N7 . C29 . H292 . 108.958 no
C30 . C29 . H292 . 108.937 no
H291 . C29 . H292 . 109.453 no
C29 . C30 . N11 . 110.7(4) yes
C29 . C30 . H301 . 109.150 no
N11 . C30 . H301 . 109.169 no
C29 . C30 . H302 . 109.159 no
N11 . C30 . H302 . 109.156 no
H301 . C30 . H302 . 109.476 no
N8 . C31 . C32 . 114.3(4) yes
N8 . C31 . H311 . 108.260 no
C32 . C31 . H311 . 108.267 no
N8 . C31 . H312 . 108.253 no
C32 . C31 . H312 . 108.250 no
H311 . C31 . H312 . 109.465 no
C31 . C32 . N12 . 116.3(4) yes
C31 . C32 . O2 . 121.5(5) yes
N12 . C32 . O2 . 122.3(5) yes
N13 . C33 . Cu3 . 44.0(2) yes
N13 . C33 . C34 . 109.3(4) yes
Cu3 . C33 . C34 . 74.1(3) yes
N13 . C33 . H331 . 109.492 no
Cu3 . C33 . H331 . 148.041 no
C34 . C33 . H331 . 109.500 no
N13 . C33 . H332 . 109.504 no
Cu3 . C33 . H332 . 98.319 no
C34 . C33 . H332 . 109.509 no
H331 . C33 . H332 . 109.477 no
N14 . C34 . C33 . 110.1(4) yes
N14 . C34 . Cu3 . 46.9(2) yes
C33 . C34 . Cu3 . 75.8(3) yes
N14 . C34 . H341 . 109.316 no
C33 . C34 . H341 . 109.329 no
Cu3 . C34 . H341 . 153.349 no
N14 . C34 . H342 . 109.313 no
C33 . C34 . H342 . 109.334 no
Cu3 . C34 . H342 . 92.397 no
H341 . C34 . H342 . 109.464 no
N14 . C35 . C36 . 114.7(4) yes
N14 . C35 . H351 . 108.153 no
C36 . C35 . H351 . 108.144 no
N14 . C35 . H352 . 108.153 no
C36 . C35 . H352 . 108.142 no
H351 . C35 . H352 . 109.457 no
C35 . C36 . C37 . 113.3(5) yes
C35 . C36 . H361 . 108.517 no
C37 . C36 . H361 . 108.480 no
C35 . C36 . H362 . 108.532 no
C37 . C36 . H362 . 108.493 no
H361 . C36 . H362 . 109.453 no
N15 . C37 . C36 . 114.9(5) yes
N15 . C37 . H371 . 108.099 no
C36 . C37 . H371 . 108.076 no
N15 . C37 . H372 . 108.105 no
C36 . C37 . H372 . 108.102 no
H371 . C37 . H372 . 109.463 no
N15 . C38 . H381 . 109.464 no
N15 . C38 . H382 . 109.464 no
H381 . C38 . H382 . 109.461 no
N15 . C38 . H383 . 109.479 no
H381 . C38 . H383 . 109.475 no
H382 . C38 . H383 . 109.483 no
N15 . C39 . Cu3 . 44.2(2) yes
N15 . C39 . C40 . 109.9(4) yes
Cu3 . C39 . C40 . 74.8(3) yes
N15 . C39 . H391 . 109.380 no
Cu3 . C39 . H391 . 97.568 no
C40 . C39 . H391 . 109.360 no
N15 . C39 . H392 . 109.374 no
Cu3 . C39 . H392 . 148.591 no
C40 . C39 . H392 . 109.360 no
H391 . C39 . H392 . 109.462 no
C39 . C40 . N16 . 109.8(4) yes
C39 . C40 . Cu3 . 74.9(3) yes
N16 . C40 . Cu3 . 45.7(2) yes
C39 . C40 . H401 . 109.393 no
N16 . C40 . H401 . 109.389 no
Cu3 . C40 . H401 . 151.169 no
C39 . C40 . H402 . 109.379 no
N16 . C40 . H402 . 109.383 no
Cu3 . C40 . H402 . 94.962 no
H401 . C40 . H402 . 109.464 no
N16 . C41 . H411 . 109.475 no
N16 . C41 . H412 . 109.477 no
H411 . C41 . H412 . 109.473 no
N16 . C41 . H413 . 109.469 no
H411 . C41 . H413 . 109.466 no
H412 . C41 . H413 . 109.468 no
N16 . C42 . C43 . 114.5(4) yes
N16 . C42 . H421 . 108.216 no
C43 . C42 . H421 . 108.183 no
N16 . C42 . H422 . 108.218 no
C43 . C42 . H422 . 108.181 no
H421 . C42 . H422 . 109.477 no
C42 . C43 . C44 . 114.7(4) yes
C42 . C43 . H431 . 108.153 no
C44 . C43 . H431 . 108.145 no
C42 . C43 . H432 . 108.141 no
C44 . C43 . H432 . 108.146 no
H431 . C43 . H432 . 109.462 no
C43 . C44 . N13 . 116.7(4) yes
C43 . C44 . H441 . 107.641 no
N13 . C44 . H441 . 107.637 no
C43 . C44 . H442 . 107.654 no
N13 . C44 . H442 . 107.655 no
H441 . C44 . H442 . 109.474 no
N13 . C45 . C46 . 112.6(5) yes
N13 . C45 . H451 . 108.659 no
C46 . C45 . H451 . 108.678 no
N13 . C45 . H452 . 108.668 no
C46 . C45 . H452 . 108.687 no
H451 . C45 . H452 . 109.464 no
C45 . C46 . N17 . 109.1(5) yes
C45 . C46 . H461 . 109.568 no
N17 . C46 . H461 . 109.557 no
C45 . C46 . H462 . 109.571 no
N17 . C46 . H462 . 109.553 no
H461 . C46 . H462 . 109.471 no
N14 . C47 . C48 . 115.7(4) yes
N14 . C47 . H471 . 107.892 no
C48 . C47 . H471 . 107.884 no
N14 . C47 . H472 . 107.888 no
C48 . C47 . H472 . 107.906 no
H471 . C47 . H472 . 109.465 no
C47 . C48 . N18 . 120.2(3) yes
C47 . C48 . N180 . 120.4(3) yes
N18 . C48 . N180 . 105.0(5) yes
C47 . C48 . O3 . 119.2(3) yes
N18 . C48 . O3 . 119.7(4) yes
N180 . C48 . O3 . 30.6(5) yes
C47 . C48 . O30 . 118.7(3) yes
N18 . C48 . O30 . 46.2(5) yes
N180 . C48 . O30 . 120.5(4) yes
O3 . C48 . O30 . 109.2(5) yes
C48 . O3 . H37 . 109.842 no
O250 . O25 . O260 . 112.0(3) yes
O250 . O25 . Cl6 . 62.0(2) yes
O260 . O25 . Cl6 . 57.8(2) yes
O260 . O26 . O270 . 131.9(3) yes
O260 . O26 . Cl6 . 68.2(2) yes
O270 . O26 . Cl6 . 64.5(3) yes
O250 . O27 . O270 . 111.7(3) yes
O250 . O27 . Cl6 . 59.0(3) yes
O270 . O27 . Cl6 . 58.7(2) yes
C48 . O30 . N18 . 74.9(8) yes
O27 . O250 . O25 . 132.4(3) yes
O27 . O250 . Cl6 . 64.7(3) yes
O25 . O250 . Cl6 . 67.9(2) yes
O25 . O260 . O26 . 112.9(3) yes
O25 . O260 . Cl6 . 56.0(2) yes
O26 . O260 . Cl6 . 61.3(2) yes
O27 . O270 . O26 . 113.7(3) yes
O27 . O270 . Cl6 . 59.0(2) yes
O26 . O270 . Cl6 . 60.4(2) yes
O7 . Cl1 . O5 . 111.5(4) yes
O7 . Cl1 . O4 . 110.1(4) yes
O5 . Cl1 . O4 . 110.4(3) yes
O7 . Cl1 . O6 . 106.1(6) yes
O5 . Cl1 . O6 . 109.7(4) yes
O4 . Cl1 . O6 . 108.9(4) yes
O8 . Cl2 . O10 . 113.0(3) yes
O8 . Cl2 . O11 . 106.6(3) yes
O10 . Cl2 . O11 . 106.6(5) yes
O8 . Cl2 . O9 . 109.3(3) yes
O10 . Cl2 . O9 . 112.3(5) yes
O11 . Cl2 . O9 . 108.7(6) yes
O15 . Cl3 . O12 . 106.0(4) yes
O15 . Cl3 . O13 . 107.1(4) yes
O12 . Cl3 . O13 . 112.4(3) yes
O15 . Cl3 . O14 . 106.4(5) yes
O12 . Cl3 . O14 . 112.9(4) yes
O13 . Cl3 . O14 . 111.5(4) yes
O16 . Cl4 . O19 . 109.4(3) yes
O16 . Cl4 . O17 . 110.6(3) yes
O19 . Cl4 . O17 . 105.9(3) yes
O16 . Cl4 . O18 . 108.1(3) yes
O19 . Cl4 . O18 . 106.8(5) yes
O17 . Cl4 . O18 . 115.9(5) yes
O20 . Cl5 . O21 . 109.6(3) yes
O20 . Cl5 . O22 . 107.7(3) yes
O21 . Cl5 . O22 . 109.3(3) yes
O20 . Cl5 . O23 . 108.8(3) yes
O21 . Cl5 . O23 . 110.5(4) yes
O22 . Cl5 . O23 . 110.8(4) yes
O260 . Cl6 . O27 . 145.4(4) yes
O260 . Cl6 . O270 . 105.2(3) yes
O27 . Cl6 . O270 . 62.37(17) yes
O260 . Cl6 . O24 . 106.8(3) yes
O27 . Cl6 . O24 . 107.7(3) yes
O270 . Cl6 . O24 . 106.2(3) yes
O260 . Cl6 . O25 . 66.2(3) yes
O27 . Cl6 . O25 . 106.4(3) yes
O270 . Cl6 . O25 . 148.2(4) yes
O24 . Cl6 . O25 . 105.6(3) yes
O260 . Cl6 . O26 . 50.49(14) yes
O27 . Cl6 . O26 . 112.0(3) yes
O270 . Cl6 . O26 . 55.1(3) yes
O24 . Cl6 . O26 . 112.4(3) yes
O25 . Cl6 . O26 . 112.3(3) yes
O260 . Cl6 . O250 . 109.2(3) yes
O27 . Cl6 . O250 . 56.3(3) yes
O270 . Cl6 . O250 . 112.5(3) yes
O24 . Cl6 . O250 . 116.2(3) yes
O25 . Cl6 . O250 . 50.16(14) yes
O26 . Cl6 . O250 . 131.1(4) yes
O3 . H37 . N180 . 35.779 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 2.084(3) yes
Cu1 . N2 . 2.138(3) yes
Cu1 . N3 . 2.076(4) yes
Cu1 . N4 . 2.110(3) yes
Cu1 . N5 . 2.214(4) yes
Cu1 . C2 . 2.875(4) yes
Cu1 . C7 . 2.870(5) yes
Cu1 . C8 . 2.868(5) yes
Cu2 . N7 . 2.079(4) yes
Cu2 . N8 . 2.116(4) yes
Cu2 . N9 . 2.081(4) yes
Cu2 . N10 . 2.120(4) yes
Cu2 . N11 . 2.192(4) yes
Cu2 . C18 . 2.846(5) yes
Cu2 . C23 . 2.869(5) yes
Cu2 . C24 . 2.861(5) yes
Cu3 . N13 . 2.080(4) yes
Cu3 . N14 . 2.134(4) yes
Cu3 . N15 . 2.062(4) yes
Cu3 . N16 . 2.111(4) yes
Cu3 . N17 . 2.205(4) yes
Cu3 . C33 . 2.879(5) yes
Cu3 . C34 . 2.856(5) yes
Cu3 . C39 . 2.855(5) yes
Cu3 . C40 . 2.853(5) yes
N1 . C1 . 1.504(6) yes
N1 . C12 . 1.500(6) yes
N1 . C13 . 1.484(6) yes
N2 . C2 . 1.503(6) yes
N2 . C3 . 1.498(6) yes
N2 . C15 . 1.493(6) yes
N3 . C5 . 1.498(6) yes
N3 . C6 . 1.492(6) yes
N3 . C7 . 1.495(6) yes
N4 . C8 . 1.487(6) yes
N4 . C9 . 1.502(6) yes
N4 . C10 . 1.494(6) yes
N5 . C14 . 1.483(6) yes
N5 . H4 . 0.960 no
N5 . H5 . 0.960 no
N6 . C16 . 1.302(7) yes
N6 . H6 . 0.960 no
N6 . H7 . 0.960 no
N7 . C17 . 1.502(6) yes
N7 . C28 . 1.515(6) yes
N7 . C29 . 1.494(6) yes
N8 . C18 . 1.481(6) yes
N8 . C19 . 1.504(6) yes
N8 . C31 . 1.507(6) yes
N9 . C21 . 1.490(6) yes
N9 . C22 . 1.496(6) yes
N9 . C23 . 1.487(6) yes
N10 . C24 . 1.482(7) yes
N10 . C25 . 1.481(7) yes
N10 . C26 . 1.483(7) yes
N11 . C30 . 1.486(6) yes
N11 . H14 . 0.960 no
N11 . H15 . 0.960 no
N12 . C32 . 1.322(7) yes
N12 . H16 . 0.960 no
N12 . H17 . 0.960 no
N13 . C33 . 1.495(7) yes
N13 . C44 . 1.486(7) yes
N13 . C45 . 1.495(7) yes
N14 . C34 . 1.498(7) yes
N14 . C35 . 1.500(7) yes
N14 . C47 . 1.491(6) yes
N15 . C37 . 1.509(7) yes
N15 . C38 . 1.481(7) yes
N15 . C39 . 1.509(7) yes
N16 . C40 . 1.463(7) yes
N16 . C41 . 1.491(6) yes
N16 . C42 . 1.498(6) yes
N17 . C46 . 1.464(8) yes
N17 . H24 . 0.960 no
N17 . H25 . 0.960 no
N18 . C48 . 1.339(9) yes
N18 . O30 . 1.001(10) yes
N18 . H26 . 0.960 no
N18 . H27 . 0.961 no
N180 . C48 . 1.312(14) yes
N180 . H36 . 0.959 no
N180 . H37 . 0.960 no
C1 . C2 . 1.503(7) yes
C1 . H11 . 0.960 no
C1 . H12 . 0.960 no
C2 . H21 . 0.960 no
C2 . H22 . 0.960 no
C3 . C4 . 1.509(7) yes
C3 . H31 . 0.960 no
C3 . H32 . 0.960 no
C4 . C5 . 1.537(7) yes
C4 . H41 . 0.960 no
C4 . H42 . 0.960 no
C5 . H51 . 0.960 no
C5 . H52 . 0.960 no
C6 . H61 . 0.960 no
C6 . H62 . 0.960 no
C6 . H63 . 0.960 no
C7 . C8 . 1.500(8) yes
C7 . H71 . 0.960 no
C7 . H72 . 0.960 no
C8 . H81 . 0.960 no
C8 . H82 . 0.960 no
C9 . H91 . 0.960 no
C9 . H92 . 0.960 no
C9 . H93 . 0.960 no
C10 . C11 . 1.514(7) yes
C10 . H101 . 0.960 no
C10 . H102 . 0.960 no
C11 . C12 . 1.511(7) yes
C11 . H111 . 0.960 no
C11 . H112 . 0.960 no
C12 . H121 . 0.960 no
C12 . H122 . 0.960 no
C13 . C14 . 1.514(7) yes
C13 . H131 . 0.960 no
C13 . H132 . 0.960 no
C14 . H141 . 0.960 no
C14 . H142 . 0.960 no
C15 . C16 . 1.531(7) yes
C15 . H151 . 0.960 no
C15 . H152 . 0.960 no
C16 . O1 . 1.227(6) yes
C17 . C18 . 1.499(7) yes
C17 . H171 . 0.960 no
C17 . H172 . 0.960 no
C18 . H181 . 0.960 no
C18 . H182 . 0.960 no
C19 . C20 . 1.499(7) yes
C19 . H191 . 0.960 no
C19 . H192 . 0.960 no
C20 . C21 . 1.507(8) yes
C20 . H201 . 0.960 no
C20 . H202 . 0.960 no
C21 . H211 . 0.960 no
C21 . H212 . 0.960 no
C22 . H221 . 0.960 no
C22 . H222 . 0.960 no
C22 . H223 . 0.960 no
C23 . C24 . 1.514(8) yes
C23 . H231 . 0.960 no
C23 . H232 . 0.960 no
C24 . H241 . 0.960 no
C24 . H242 . 0.960 no
C25 . H251 . 0.960 no
C25 . H252 . 0.960 no
C25 . H253 . 0.960 no
C26 . C27 . 1.502(9) yes
C26 . H261 . 0.960 no
C26 . H262 . 0.960 no
C27 . C28 . 1.523(9) yes
C27 . H271 . 0.960 no
C27 . H272 . 0.960 no
C28 . H281 . 0.960 no
C28 . H282 . 0.960 no
C29 . C30 . 1.496(8) yes
C29 . H291 . 0.960 no
C29 . H292 . 0.960 no
C30 . H301 . 0.960 no
C30 . H302 . 0.960 no
C31 . C32 . 1.522(7) yes
C31 . H311 . 0.960 no
C31 . H312 . 0.960 no
C32 . O2 . 1.226(6) yes
C33 . C34 . 1.492(9) yes
C33 . H331 . 0.960 no
C33 . H332 . 0.960 no
C34 . H341 . 0.960 no
C34 . H342 . 0.960 no
C35 . C36 . 1.521(9) yes
C35 . H351 . 0.960 no
C35 . H352 . 0.960 no
C36 . C37 . 1.489(9) yes
C36 . H361 . 0.960 no
C36 . H362 . 0.960 no
C37 . H371 . 0.960 no
C37 . H372 . 0.960 no
C38 . H381 . 0.960 no
C38 . H382 . 0.960 no
C38 . H383 . 0.960 no
C39 . C40 . 1.493(8) yes
C39 . H391 . 0.960 no
C39 . H392 . 0.960 no
C40 . H401 . 0.960 no
C40 . H402 . 0.960 no
C41 . H411 . 0.960 no
C41 . H412 . 0.960 no
C41 . H413 . 0.960 no
C42 . C43 . 1.508(9) yes
C42 . H421 . 0.960 no
C42 . H422 . 0.960 no
C43 . C44 . 1.514(9) yes
C43 . H431 . 0.960 no
C43 . H432 . 0.960 no
C44 . H441 . 0.960 no
C44 . H442 . 0.960 no
C45 . C46 . 1.502(10) yes
C45 . H451 . 0.960 no
C45 . H452 . 0.960 no
C46 . H461 . 0.960 no
C46 . H462 . 0.960 no
C47 . C48 . 1.511(6) yes
C47 . H471 . 0.960 no
C47 . H472 . 0.960 no
C48 . O3 . 1.251(11) yes
C48 . O30 . 1.187(9) yes
O3 . H37 . 1.161 no
O4 . Cl1 . 1.398(4) yes
O5 . Cl1 . 1.404(4) yes
O6 . Cl1 . 1.380(5) yes
O7 . Cl1 . 1.408(5) yes
O8 . Cl2 . 1.434(4) yes
O9 . Cl2 . 1.367(6) yes
O10 . Cl2 . 1.404(5) yes
O11 . Cl2 . 1.396(5) yes
O12 . Cl3 . 1.424(5) yes
O13 . Cl3 . 1.396(4) yes
O14 . Cl3 . 1.382(5) yes
O15 . Cl3 . 1.428(5) yes
O16 . Cl4 . 1.420(4) yes
O17 . Cl4 . 1.402(4) yes
O18 . Cl4 . 1.380(5) yes
O19 . Cl4 . 1.408(5) yes
O20 . Cl5 . 1.428(4) yes
O21 . Cl5 . 1.410(4) yes
O22 . Cl5 . 1.397(5) yes
O23 . Cl5 . 1.374(5) yes
O24 . Cl6 . 1.411(4) yes
O25 . O250 . 1.168 yes
O25 . O260 . 1.555(5) yes
O25 . Cl6 . 1.409(4) yes
O26 . O260 . 1.196 yes
O26 . O270 . 1.283(5) yes
O26 . Cl6 . 1.360(4) yes
O27 . O250 . 1.302(6) yes
O27 . O270 . 1.464 yes
O27 . Cl6 . 1.416(4) yes
O250 . Cl6 . 1.343(4) yes
O260 . Cl6 . 1.439(5) yes
O270 . Cl6 . 1.411(5) yes
