#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/22/7212235.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_7212235
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Zampese, Jennifer A.'
_publ_section_title
;
 Host--guest chemistry of a chiral Schiff base copper(ii) complex: can
 chiral information be transferred to the guest cation?
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1764
_journal_paper_doi               10.1039/b922929a
_journal_volume                  12
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H56 Cu2 K N4 O8, 0.8(C H4 O), C N S'
_chemical_formula_sum            'C49.8 H59.2 Cu2 K N5 O8.8 S'
_chemical_formula_weight         1066.90
_space_group_IT_number           1
_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             09-09-15
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                105.53(3)
_cell_angle_beta                 103.18(3)
_cell_angle_gamma                105.74(3)
_cell_formula_units_Z            1
_cell_length_a                   9.830(2)
_cell_length_b                   11.531(2)
_cell_length_c                   12.209(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1214.1(6)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1996)'
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        'XRED (Stoe & Cie 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge 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 0.988
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56546
_diffrn_reflns_theta_full        31.375
_diffrn_reflns_theta_max         32.015
_diffrn_reflns_theta_min         2.276
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             556.400
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.90
_refine_diff_density_min         -1.31
_refine_ls_abs_structure_details 'Flack (1983), 7195 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.015(8)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0761
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         13799
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000512
_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:
0.277 0.172 0.656E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0543
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0469
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                14024
_reflns_number_total             15546
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.18
_oxford_diffrn_Wilson_scale      7.62
_oxford_refine_ls_r_factor_ref   0.0414
_oxford_refine_ls_scale          0.3714(3)
_oxford_reflns_number_all        15512
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title '3t in P1'
_cod_data_source_file            b922929a.txt
_cod_data_source_block           2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1214.0(6)
_cod_original_formula_sum        'C49.80 H59.20 Cu2 K1 N5 O8.80 S1'
_cod_database_code               7212235
loop_
_symmetry_equiv_pos_as_xyz
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
Cu1 Cu 0.84950(6) 0.45930(5) 0.56273(4) 0.0240 1.0000 Uani .
Cu2 Cu 0.13333(6) 0.52625(5) 0.42885(4) 0.0241 1.0000 Uani .
K1 K 0.49109(11) 0.49433(10) 0.49241(9) 0.0371 1.0000 Uani .
N1 N 1.0140(3) 0.5374(3) 0.7107(2) 0.0268 1.0000 Uani .
N2 N 0.9130(3) 0.3130(2) 0.5371(2) 0.0275 1.0000 Uani .
N3 N -0.0496(3) 0.4437(2) 0.2948(2) 0.0267 1.0000 Uani .
N4 N 0.0920(3) 0.6833(2) 0.4413(2) 0.0278 1.0000 Uani .
N5 N 1.0004(4) 0.5085(4) 1.0080(3) 0.0474 1.0000 Uani .
O1 O 0.6861(3) 0.7799(2) 0.5565(2) 0.0323 1.0000 Uani .
O2 O 0.4442(3) 0.3189(2) 0.24271(19) 0.0332 1.0000 Uani .
O3 O 0.7949(3) 0.6059(2) 0.5798(2) 0.0297 1.0000 Uani .
O4 O 0.6729(2) 0.3750(2) 0.42878(18) 0.0277 1.0000 Uani .
O5 O 0.2891(3) 0.1951(2) 0.4215(2) 0.0323 1.0000 Uani .
O6 O 0.1855(2) 0.3773(2) 0.40796(19) 0.0257 1.0000 Uani .
O7 O 0.3077(3) 0.6072(2) 0.56563(19) 0.0288 1.0000 Uani .
O8 O 0.5356(3) 0.6654(2) 0.75052(19) 0.0324 1.0000 Uani .
O9 O 0.8612(5) 0.2441(3) 0.9032(3) 0.0701 0.8000 Uani .
S1 S 1.21661(13) 0.75564(9) 1.12652(9) 0.0518 1.0000 Uani .
C1 C 0.5034(4) 0.8105(3) 0.4174(3) 0.0409 1.0000 Uani .
C2 C 0.6285(4) 0.8752(3) 0.5337(3) 0.0355 1.0000 Uani .
C3 C 0.8662(4) 0.7191(3) 0.6643(3) 0.0262 1.0000 Uani .
C4 C 0.8094(4) 0.8189(3) 0.6550(3) 0.0277 1.0000 Uani .
C5 C 0.8762(4) 0.9405(3) 0.7416(3) 0.0340 1.0000 Uani .
C6 C 0.9994(4) 0.9683(3) 0.8406(3) 0.0367 1.0000 Uani .
C7 C 1.0560(4) 0.8738(3) 0.8522(3) 0.0356 1.0000 Uani .
C8 C 0.9927(4) 0.7487(3) 0.7638(3) 0.0276 1.0000 Uani .
C9 C 1.0574(3) 0.6554(3) 0.7832(3) 0.0279 1.0000 Uani .
C10 C 1.0742(3) 0.4422(2) 0.7420(2) 0.0271 1.0000 Uani .
C11 C 1.2321(4) 0.4931(3) 0.8285(3) 0.0335 1.0000 Uani .
C12 C 1.2720(4) 0.3811(3) 0.8521(3) 0.0391 1.0000 Uani .
C13 C 1.2549(4) 0.2792(3) 0.7363(3) 0.0436 1.0000 Uani .
C14 C 1.0989(4) 0.2299(3) 0.6459(3) 0.0387 1.0000 Uani .
C15 C 1.0609(3) 0.3439(2) 0.6237(2) 0.0287 1.0000 Uani .
C16 C 0.8428(4) 0.2052(3) 0.4489(3) 0.0303 1.0000 Uani .
C17 C 0.7064(4) 0.1729(3) 0.3538(3) 0.0305 1.0000 Uani .
C18 C 0.6496(4) 0.0502(3) 0.2613(3) 0.0373 1.0000 Uani .
C19 C 0.5270(4) 0.0171(3) 0.1649(3) 0.0410 1.0000 Uani .
C20 C 0.4552(4) 0.1054(3) 0.1546(3) 0.0389 1.0000 Uani .
C21 C 0.5070(4) 0.2255(3) 0.2439(3) 0.0309 1.0000 Uani .
C22 C 0.6336(3) 0.2621(3) 0.3471(3) 0.0262 1.0000 Uani .
C23 C 0.3253(4) 0.2954(4) 0.1379(3) 0.0359 1.0000 Uani .
C24 C 0.2817(4) 0.4121(4) 0.1562(3) 0.0401 1.0000 Uani .
C25 C 0.4768(4) 0.1513(3) 0.5468(3) 0.0395 1.0000 Uani .
C26 C 0.3445(4) 0.0939(3) 0.4325(3) 0.0346 1.0000 Uani .
C27 C 0.1099(4) 0.2648(3) 0.3210(3) 0.0255 1.0000 Uani .
C28 C 0.1655(4) 0.1625(3) 0.3241(3) 0.0290 1.0000 Uani .
C29 C 0.0982(4) 0.0434(3) 0.2342(3) 0.0346 1.0000 Uani .
C30 C -0.0264(4) 0.0211(3) 0.1364(3) 0.0375 1.0000 Uani .
C31 C -0.0831(4) 0.1155(3) 0.1323(3) 0.0324 1.0000 Uani .
C32 C -0.0172(4) 0.2382(3) 0.2244(3) 0.0279 1.0000 Uani .
C33 C -0.0913(4) 0.3312(3) 0.2177(3) 0.0296 1.0000 Uani .
C34 C -0.1366(3) 0.5298(2) 0.2877(2) 0.0280 1.0000 Uani .
C35 C -0.2522(4) 0.4959(3) 0.1663(3) 0.0334 1.0000 Uani .
C36 C -0.3261(3) 0.5972(3) 0.1739(3) 0.0410 1.0000 Uani .
C37 C -0.2116(3) 0.7321(3) 0.2155(3) 0.0441 1.0000 Uani .
C38 C -0.0976(4) 0.7663(3) 0.3386(3) 0.0379 1.0000 Uani .
C39 C -0.0214(3) 0.6666(2) 0.3309(2) 0.0289 1.0000 Uani .
C40 C 0.1556(4) 0.7890(3) 0.5323(3) 0.0305 1.0000 Uani .
C41 C 0.2778(4) 0.8127(3) 0.6358(3) 0.0288 1.0000 Uani .
C42 C 0.3312(4) 0.9330(3) 0.7293(3) 0.0372 1.0000 Uani .
C43 C 0.4508(4) 0.9641(3) 0.8300(3) 0.0416 1.0000 Uani .
C44 C 0.5233(4) 0.8761(3) 0.8400(3) 0.0367 1.0000 Uani .
C45 C 0.4746(4) 0.7580(3) 0.7508(2) 0.0287 1.0000 Uani .
C46 C 0.3490(4) 0.7225(3) 0.6461(3) 0.0281 1.0000 Uani .
C47 C 0.6515(4) 0.6880(4) 0.8589(3) 0.0386 1.0000 Uani .
C48 C 0.6869(4) 0.5666(4) 0.8419(3) 0.0437 1.0000 Uani .
C49 C 1.0891(3) 0.6112(3) 1.0575(2) 0.0366 1.0000 Uani .
C50 C 0.7377(5) 0.2366(4) 0.8212(4) 0.0545 0.8000 Uani .
H11 H 0.4663 0.8745 0.3988 0.0640 1.0000 Uiso R
H13 H 0.5384 0.7708 0.3555 0.0639 1.0000 Uiso R
H12 H 0.4264 0.7461 0.4253 0.0637 1.0000 Uiso R
H21 H 0.7062 0.9451 0.5295 0.0440 1.0000 Uiso R
H22 H 0.5924 0.9118 0.5976 0.0432 1.0000 Uiso R
H51 H 0.8375 1.0056 0.7342 0.0399 1.0000 Uiso R
H61 H 1.0448 1.0516 0.8989 0.0407 1.0000 Uiso R
H71 H 1.1382 0.8916 0.9198 0.0372 1.0000 Uiso R
H91 H 1.1423 0.6747 0.8546 0.0310 1.0000 Uiso R
H101 H 1.0056 0.3957 0.7771 0.0336 1.0000 Uiso R
H111 H 1.3010 0.5356 0.7921 0.0422 1.0000 Uiso R
H112 H 1.2369 0.5549 0.9021 0.0417 1.0000 Uiso R
H121 H 1.2073 0.3406 0.8914 0.0510 1.0000 Uiso R
H122 H 1.3776 0.4131 0.9035 0.0511 1.0000 Uiso R
H131 H 1.3256 0.3170 0.7003 0.0582 1.0000 Uiso R
H132 H 1.2768 0.2061 0.7522 0.0582 1.0000 Uiso R
H142 H 1.0966 0.1714 0.5701 0.0480 1.0000 Uiso R
H141 H 1.0278 0.1847 0.6766 0.0478 1.0000 Uiso R
H151 H 1.1343 0.3875 0.5922 0.0368 1.0000 Uiso R
H161 H 0.8874 0.1408 0.4465 0.0400 1.0000 Uiso R
H181 H 0.7011 -0.0072 0.2681 0.0423 1.0000 Uiso R
H191 H 0.4930 -0.0624 0.1051 0.0444 1.0000 Uiso R
H201 H 0.3711 0.0818 0.0871 0.0389 1.0000 Uiso R
H232 H 0.3618 0.2804 0.0682 0.0388 1.0000 Uiso R
H231 H 0.2432 0.2181 0.1269 0.0384 1.0000 Uiso R
H241 H 0.1933 0.3955 0.0915 0.0606 1.0000 Uiso R
H243 H 0.3639 0.4819 0.1579 0.0611 1.0000 Uiso R
H242 H 0.2611 0.4363 0.2327 0.0602 1.0000 Uiso R
H251 H 0.5186 0.0850 0.5552 0.0670 1.0000 Uiso R
H252 H 0.4499 0.1833 0.6167 0.0667 1.0000 Uiso R
H253 H 0.5528 0.2220 0.5429 0.0665 1.0000 Uiso R
H262 H 0.2661 0.0240 0.4373 0.0435 1.0000 Uiso R
H261 H 0.3747 0.0629 0.3629 0.0430 1.0000 Uiso R
H291 H 0.1380 -0.0222 0.2365 0.0401 1.0000 Uiso R
H301 H -0.0697 -0.0593 0.0730 0.0387 1.0000 Uiso R
H311 H -0.1689 0.0984 0.0668 0.0348 1.0000 Uiso R
H331 H -0.1793 0.3020 0.1507 0.0350 1.0000 Uiso R
H341 H -0.1866 0.5284 0.3487 0.0343 1.0000 Uiso R
H352 H -0.3269 0.4098 0.1454 0.0401 1.0000 Uiso R
H351 H -0.2046 0.4928 0.1067 0.0397 1.0000 Uiso R
H361 H -0.3972 0.5762 0.0932 0.0498 1.0000 Uiso R
H362 H -0.3800 0.5931 0.2301 0.0496 1.0000 Uiso R
H371 H -0.2609 0.7943 0.2169 0.0551 1.0000 Uiso R
H372 H -0.1584 0.7350 0.1575 0.0545 1.0000 Uiso R
H381 H -0.1468 0.7646 0.4000 0.0470 1.0000 Uiso R
H382 H -0.0247 0.8518 0.3650 0.0468 1.0000 Uiso R
H391 H 0.0309 0.6713 0.2711 0.0349 1.0000 Uiso R
H401 H 0.1178 0.8568 0.5317 0.0369 1.0000 Uiso R
H421 H 0.2810 0.9891 0.7227 0.0451 1.0000 Uiso R
H431 H 0.4813 1.0419 0.8933 0.0451 1.0000 Uiso R
H441 H 0.6064 0.8979 0.9075 0.0399 1.0000 Uiso R
H471 H 0.6179 0.7105 0.9301 0.0419 1.0000 Uiso R
H472 H 0.7387 0.7624 0.8711 0.0419 1.0000 Uiso R
H482 H 0.7653 0.5776 0.9128 0.0659 1.0000 Uiso R
H481 H 0.5968 0.4972 0.8315 0.0662 1.0000 Uiso R
H483 H 0.7218 0.5447 0.7721 0.0652 1.0000 Uiso R
H502 H 0.6868 0.2788 0.8648 0.0739 0.8000 Uiso R
H501 H 0.6813 0.1502 0.7813 0.0743 0.8000 Uiso R
H503 H 0.7679 0.2763 0.7681 0.0748 0.8000 Uiso R
H1 H 0.9127 0.3285 0.9390 0.0885 0.8000 Uiso R
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cu2 1_655 Cu1 N1 84.07(8) yes
Cu2 1_655 Cu1 N2 74.28(8) yes
N1 . Cu1 N2 85.97(12) yes
Cu2 1_655 Cu1 O3 101.51(8) yes
N1 . Cu1 O3 94.79(11) yes
N2 . Cu1 O3 175.64(10) yes
Cu2 1_655 Cu1 O4 103.03(8) yes
N1 . Cu1 O4 172.71(10) yes
N2 . Cu1 O4 94.29(11) yes
O3 . Cu1 O4 85.51(10) yes
Cu1 1_455 Cu2 N3 75.75(8) yes
Cu1 1_455 Cu2 N4 83.68(8) yes
N3 . Cu2 N4 85.70(13) yes
Cu1 1_455 Cu2 O6 101.73(7) yes
N3 . Cu2 O6 94.81(11) yes
N4 . Cu2 O6 174.53(10) yes
Cu1 1_455 Cu2 O7 101.54(8) yes
N3 . Cu2 O7 177.27(11) yes
N4 . Cu2 O7 93.81(11) yes
O6 . Cu2 O7 85.93(10) yes
O6 . K1 O5 50.60(7) yes
O6 . K1 O4 122.69(8) yes
O5 . K1 O4 78.18(8) yes
O6 . K1 O3 178.37(9) yes
O5 . K1 O3 128.05(8) yes
O4 . K1 O3 56.71(7) yes
O6 . K1 O1 129.66(8) yes
O5 . K1 O1 179.05(8) yes
O4 . K1 O1 101.16(8) yes
O3 . K1 O1 51.70(7) yes
O6 . K1 O7 56.88(8) yes
O5 . K1 O7 99.96(8) yes
O4 . K1 O7 176.65(9) yes
O3 . K1 O7 123.62(8) yes
O1 . K1 O7 80.74(8) yes
O6 . K1 O2 79.01(8) yes
O5 . K1 O2 64.24(7) yes
O4 . K1 O2 53.83(7) yes
O3 . K1 O2 101.29(8) yes
O1 . K1 O2 114.82(8) yes
O6 . K1 O8 100.25(8) yes
O5 . K1 O8 113.82(7) yes
O4 . K1 O8 125.69(8) yes
O3 . K1 O8 79.40(8) yes
O1 . K1 O8 67.12(7) yes
O7 . K1 O2 127.95(8) yes
O7 . K1 O8 52.42(7) yes
O2 . K1 O8 177.97(9) yes
Cu1 . N1 C9 125.3(2) yes
Cu1 . N1 C10 111.69(18) yes
C9 . N1 C10 122.6(3) yes
Cu1 . N2 C15 111.47(17) yes
Cu1 . N2 C16 124.7(2) yes
C15 . N2 C16 123.6(3) yes
Cu2 . N3 C33 125.6(2) yes
Cu2 . N3 C34 111.69(18) yes
C33 . N3 C34 122.7(3) yes
Cu2 . N4 C39 110.60(18) yes
Cu2 . N4 C40 125.4(2) yes
C39 . N4 C40 124.0(3) yes
C2 . O1 C4 117.7(2) yes
C2 . O1 K1 124.2(2) yes
C4 . O1 K1 111.20(17) yes
C21 . O2 C23 118.1(3) yes
C21 . O2 K1 112.71(17) yes
C23 . O2 K1 124.63(19) yes
Cu1 . O3 C3 126.6(2) yes
Cu1 . O3 K1 100.71(10) yes
C3 . O3 K1 123.5(2) yes
Cu1 . O4 C22 127.1(2) yes
Cu1 . O4 K1 102.83(10) yes
C22 . O4 K1 126.5(2) yes
C26 . O5 C28 116.6(2) yes
C26 . O5 K1 125.86(19) yes
C28 . O5 K1 108.86(17) yes
Cu2 . O6 C27 125.7(2) yes
Cu2 . O6 K1 98.75(9) yes
C27 . O6 K1 125.45(19) yes
Cu2 . O7 C46 126.4(2) yes
Cu2 . O7 K1 101.39(10) yes
C46 . O7 K1 125.7(2) yes
C45 . O8 C47 116.9(3) yes
C45 . O8 K1 111.99(17) yes
C47 . O8 K1 126.7(2) yes
C50 . O9 H1 104.3 no
C2 . C1 H11 108.1 no
C2 . C1 H13 109.7 no
H11 . C1 H13 110.9 no
C2 . C1 H12 109.3 no
H11 . C1 H12 109.9 no
H13 . C1 H12 108.9 no
C1 . C2 O1 107.1(3) yes
C1 . C2 H21 110.9 no
O1 . C2 H21 110.3 no
C1 . C2 H22 110.0 no
O1 . C2 H22 111.0 no
H21 . C2 H22 107.5 no
O3 . C3 C4 116.9(3) yes
O3 . C3 C8 125.0(3) yes
C4 . C3 C8 118.2(3) yes
C3 . C4 O1 113.5(3) yes
C3 . C4 C5 120.6(3) yes
O1 . C4 C5 125.9(3) yes
C4 . C5 C6 120.9(3) yes
C4 . C5 H51 119.7 no
C6 . C5 H51 119.5 no
C5 . C6 C7 119.8(3) yes
C5 . C6 H61 120.3 no
C7 . C6 H61 119.9 no
C6 . C7 C8 121.0(3) yes
C6 . C7 H71 120.2 no
C8 . C7 H71 118.9 no
C7 . C8 C3 119.6(3) yes
C7 . C8 C9 117.5(3) yes
C3 . C8 C9 122.8(3) yes
C8 . C9 N1 125.3(3) yes
C8 . C9 H91 122.9 no
N1 . C9 H91 111.8 no
N1 . C10 C11 117.1(2) yes
N1 . C10 C15 106.93(19) yes
C11 . C10 C15 110.3(2) yes
N1 . C10 H101 106.7 no
C11 . C10 H101 108.6 no
C15 . C10 H101 106.7 no
C10 . C11 C12 109.2(3) yes
C10 . C11 H111 108.8 no
C12 . C11 H111 109.6 no
C10 . C11 H112 108.4 no
C12 . C11 H112 111.0 no
H111 . C11 H112 109.8 no
C11 . C12 C13 111.6(2) yes
C11 . C12 H121 110.4 no
C13 . C12 H121 108.1 no
C11 . C12 H122 109.4 no
C13 . C12 H122 107.5 no
H121 . C12 H122 109.8 no
C12 . C13 C14 112.2(2) yes
C12 . C13 H131 108.5 no
C14 . C13 H131 108.0 no
C12 . C13 H132 110.9 no
C14 . C13 H132 108.8 no
H131 . C13 H132 108.3 no
C13 . C14 C15 109.3(3) yes
C13 . C14 H142 109.1 no
C15 . C14 H142 109.1 no
C13 . C14 H141 109.4 no
C15 . C14 H141 110.2 no
H142 . C14 H141 109.7 no
C14 . C15 C10 110.5(2) yes
C14 . C15 N2 116.5(2) yes
C10 . C15 N2 107.88(19) yes
C14 . C15 H151 108.4 no
C10 . C15 H151 106.9 no
N2 . C15 H151 106.1 no
N2 . C16 C17 126.8(3) yes
N2 . C16 H161 116.0 no
C17 . C16 H161 117.2 no
C16 . C17 C18 118.3(3) yes
C16 . C17 C22 121.8(3) yes
C18 . C17 C22 119.8(3) yes
C17 . C18 C19 121.2(3) yes
C17 . C18 H181 117.8 no
C19 . C18 H181 121.0 no
C18 . C19 C20 120.0(3) yes
C18 . C19 H191 119.8 no
C20 . C19 H191 120.1 no
C19 . C20 C21 120.2(3) yes
C19 . C20 H201 119.3 no
C21 . C20 H201 120.5 no
C20 . C21 O2 124.7(3) yes
C20 . C21 C22 121.1(3) yes
O2 . C21 C22 114.2(3) yes
C21 . C22 C17 117.7(3) yes
C21 . C22 O4 117.5(3) yes
C17 . C22 O4 124.8(3) yes
O2 . C23 C24 107.9(3) yes
O2 . C23 H232 108.4 no
C24 . C23 H232 110.3 no
O2 . C23 H231 107.8 no
C24 . C23 H231 112.5 no
H232 . C23 H231 109.8 no
C23 . C24 H241 110.1 no
C23 . C24 H243 107.9 no
H241 . C24 H243 110.1 no
C23 . C24 H242 111.0 no
H241 . C24 H242 108.7 no
H243 . C24 H242 109.1 no
C26 . C25 H251 108.7 no
C26 . C25 H252 112.3 no
H251 . C25 H252 109.2 no
C26 . C25 H253 110.2 no
H251 . C25 H253 108.6 no
H252 . C25 H253 107.8 no
C25 . C26 O5 107.0(3) yes
C25 . C26 H262 110.3 no
O5 . C26 H262 109.4 no
C25 . C26 H261 110.8 no
O5 . C26 H261 109.0 no
H262 . C26 H261 110.3 no
O6 . C27 C28 116.9(3) yes
O6 . C27 C32 125.5(3) yes
C28 . C27 C32 117.6(3) yes
C27 . C28 O5 114.3(3) yes
C27 . C28 C29 121.0(3) yes
O5 . C28 C29 124.6(3) yes
C28 . C29 C30 120.0(3) yes
C28 . C29 H291 119.9 no
C30 . C29 H291 120.0 no
C29 . C30 C31 120.2(3) yes
C29 . C30 H301 120.0 no
C31 . C30 H301 119.8 no
C30 . C31 C32 120.9(3) yes
C30 . C31 H311 119.3 no
C32 . C31 H311 119.8 no
C31 . C32 C27 120.2(3) yes
C31 . C32 C33 117.4(3) yes
C27 . C32 C33 122.3(3) yes
C32 . C33 N3 125.4(3) yes
C32 . C33 H331 115.5 no
N3 . C33 H331 119.1 no
N3 . C34 C35 116.3(2) yes
N3 . C34 C39 106.18(19) yes
C35 . C34 C39 112.0(2) yes
N3 . C34 H341 106.2 no
C35 . C34 H341 109.4 no
C39 . C34 H341 106.1 no
C34 . C35 C36 109.2(3) yes
C34 . C35 H352 108.7 no
C36 . C35 H352 110.8 no
C34 . C35 H351 109.4 no
C36 . C35 H351 110.4 no
H352 . C35 H351 108.3 no
C35 . C36 C37 111.7(2) yes
C35 . C36 H361 108.2 no
C37 . C36 H361 110.1 no
C35 . C36 H362 108.3 no
C37 . C36 H362 109.1 no
H361 . C36 H362 109.3 no
C36 . C37 C38 111.4(2) yes
C36 . C37 H371 110.3 no
C38 . C37 H371 110.9 no
C36 . C37 H372 108.2 no
C38 . C37 H372 108.3 no
H371 . C37 H372 107.6 no
C37 . C38 C39 108.8(3) yes
C37 . C38 H381 111.0 no
C39 . C38 H381 108.1 no
C37 . C38 H382 111.4 no
C39 . C38 H382 110.6 no
H381 . C38 H382 106.8 no
C34 . C39 C38 111.1(2) yes
C34 . C39 N4 107.07(19) yes
C38 . C39 N4 116.7(2) yes
C34 . C39 H391 108.2 no
C38 . C39 H391 107.5 no
N4 . C39 H391 106.0 no
N4 . C40 C41 125.2(3) yes
N4 . C40 H401 117.6 no
C41 . C40 H401 117.2 no
C40 . C41 C42 117.8(3) yes
C40 . C41 C46 123.0(3) yes
C42 . C41 C46 119.1(3) yes
C41 . C42 C43 121.1(3) yes
C41 . C42 H421 118.0 no
C43 . C42 H421 120.8 no
C42 . C43 C44 120.0(3) yes
C42 . C43 H431 120.2 no
C44 . C43 H431 119.7 no
C43 . C44 C45 120.5(3) yes
C43 . C44 H441 120.2 no
C45 . C44 H441 119.3 no
C44 . C45 O8 125.7(3) yes
C44 . C45 C46 120.5(3) yes
O8 . C45 C46 113.7(3) yes
C45 . C46 C41 118.6(3) yes
C45 . C46 O7 116.9(3) yes
C41 . C46 O7 124.4(3) yes
O8 . C47 C48 106.7(3) yes
O8 . C47 H471 110.6 no
C48 . C47 H471 111.7 no
O8 . C47 H472 108.9 no
C48 . C47 H472 112.1 no
H471 . C47 H472 106.9 no
C47 . C48 H482 109.6 no
C47 . C48 H481 108.1 no
H482 . C48 H481 109.1 no
C47 . C48 H483 111.9 no
H482 . C48 H483 107.9 no
H481 . C48 H483 110.2 no
S1 . C49 N5 179.0(3) yes
O9 . C50 H502 106.3 no
O9 . C50 H501 107.0 no
H502 . C50 H501 111.0 no
O9 . C50 H503 108.4 no
H502 . C50 H503 112.4 no
H501 . C50 H503 111.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 Cu2 1_655 3.5549(10) yes
Cu1 N1 . 1.923(3) yes
Cu1 N2 . 1.926(2) yes
Cu1 O3 . 1.882(2) yes
Cu1 O4 . 1.890(2) yes
Cu2 N3 . 1.927(3) yes
Cu2 N4 . 1.936(2) yes
Cu2 O6 . 1.893(2) yes
Cu2 O7 . 1.895(2) yes
K1 O1 . 3.105(3) yes
K1 O2 . 3.025(3) yes
K1 O3 . 2.728(3) yes
K1 O4 . 2.662(2) yes
K1 O5 . 3.239(3) yes
K1 O6 . 2.748(3) yes
K1 O7 . 2.670(2) yes
K1 O8 . 3.096(3) yes
N1 C9 . 1.298(4) yes
N1 C10 . 1.475(3) yes
N2 C15 . 1.475(4) yes
N2 C16 . 1.288(4) yes
N3 C33 . 1.273(4) yes
N3 C34 . 1.482(3) yes
N4 C39 . 1.468(4) yes
N4 C40 . 1.287(4) yes
N5 C49 . 1.159(4) yes
O1 C2 . 1.427(4) yes
O1 C4 . 1.366(4) yes
O2 C21 . 1.381(4) yes
O2 C23 . 1.427(4) yes
O3 C3 . 1.309(4) yes
O4 C22 . 1.302(4) yes
O5 C26 . 1.440(4) yes
O5 C28 . 1.373(4) yes
O6 C27 . 1.320(4) yes
O7 C46 . 1.313(4) yes
O8 C45 . 1.359(4) yes
O8 C47 . 1.444(4) yes
O9 C50 . 1.351(6) yes
O9 H1 . 0.893 no
S1 C49 . 1.640(3) yes
C1 C2 . 1.491(5) yes
C1 H11 . 0.963 no
C1 H13 . 0.958 no
C1 H12 . 0.948 no
C2 H21 . 0.970 no
C2 H22 . 0.971 no
C3 C4 . 1.428(4) yes
C3 C8 . 1.413(5) yes
C4 C5 . 1.380(4) yes
C5 C6 . 1.395(5) yes
C5 H51 . 0.944 no
C6 C7 . 1.375(5) yes
C6 H61 . 0.941 no
C7 C8 . 1.416(4) yes
C7 H71 . 0.944 no
C8 C9 . 1.435(5) yes
C9 H91 . 0.984 no
C10 C11 . 1.515(4) yes
C10 C15 . 1.530(3) yes
C10 H101 . 0.992 no
C11 C12 . 1.526(4) yes
C11 H111 . 0.985 no
C11 H112 . 0.967 no
C12 C13 . 1.517(4) yes
C12 H121 . 0.976 no
C12 H122 . 0.989 no
C13 C14 . 1.520(5) yes
C13 H131 . 0.972 no
C13 H132 . 0.980 no
C14 C15 . 1.534(4) yes
C14 H142 . 0.980 no
C14 H141 . 0.962 no
C15 H151 . 0.978 no
C16 C17 . 1.439(5) yes
C16 H161 . 0.957 no
C17 C18 . 1.420(4) yes
C17 C22 . 1.412(5) yes
C18 C19 . 1.359(5) yes
C18 H181 . 0.946 no
C19 C20 . 1.402(6) yes
C19 H191 . 0.922 no
C20 C21 . 1.386(4) yes
C20 H201 . 0.940 no
C21 C22 . 1.424(5) yes
C23 C24 . 1.497(6) yes
C23 H232 . 0.987 no
C23 H231 . 0.980 no
C24 H241 . 0.965 no
C24 H243 . 0.965 no
C24 H242 . 0.984 no
C25 C26 . 1.512(5) yes
C25 H251 . 0.979 no
C25 H252 . 0.961 no
C25 H253 . 0.965 no
C26 H262 . 0.978 no
C26 H261 . 0.973 no
C27 C28 . 1.433(4) yes
C27 C32 . 1.405(5) yes
C28 C29 . 1.377(4) yes
C29 C30 . 1.410(5) yes
C29 H291 . 0.946 no
C30 C31 . 1.358(5) yes
C30 H301 . 0.944 no
C31 C32 . 1.416(4) yes
C31 H311 . 0.952 no
C32 C33 . 1.459(5) yes
C33 H331 . 0.950 no
C34 C35 . 1.524(4) yes
C34 C39 . 1.536(3) yes
C34 H341 . 0.982 no
C35 C36 . 1.528(4) yes
C35 H352 . 0.987 no
C35 H351 . 0.948 no
C36 C37 . 1.520(4) yes
C36 H361 . 0.992 no
C36 H362 . 0.961 no
C37 C38 . 1.532(5) yes
C37 H371 . 0.967 no
C37 H372 . 0.974 no
C38 C39 . 1.528(4) yes
C38 H381 . 0.981 no
C38 H382 . 0.965 no
C39 H391 . 0.988 no
C40 C41 . 1.435(5) yes
C40 H401 . 0.953 no
C41 C42 . 1.410(4) yes
C41 C46 . 1.418(5) yes
C42 C43 . 1.378(6) yes
C42 H421 . 0.923 no
C43 C44 . 1.404(5) yes
C43 H431 . 0.932 no
C44 C45 . 1.373(4) yes
C44 H441 . 0.938 no
C45 C46 . 1.433(5) yes
C47 C48 . 1.505(6) yes
C47 H471 . 0.994 no
C47 H472 . 0.984 no
C48 H482 . 0.971 no
C48 H481 . 0.975 no
C48 H483 . 0.987 no
C50 H502 . 0.940 no
C50 H501 . 0.925 no
C50 H503 . 0.943 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 H151 O6 1_655 141 0.98 2.39 3.216(5) yes
C34 H341 O4 1_455 141 0.98 2.49 3.311(5) yes
C35 H351 N5 1_454 161 0.95 2.56 3.473(5) yes
O9 H1 N5 . 173 0.89 1.88 2.766(5) yes
