#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/20/7012040.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_7012040
loop_
_publ_author_name
'Coxall, Robert A.'
'Lindoy, Leonard F.'
'Miller, Hamish A.'
'Parkin, Andrew'
'Parsons, Simon'
'Tasker, Peter A.'
'White, David J.'
_publ_section_title
;
 Solvent extraction of metal sulfates by zwitterionic forms of ditopic
 ligands
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              55
_journal_paper_doi               10.1039/b207015b
_journal_year                    2003
_chemical_formula_moiety         'C34 H50 Cu N4 O4.SO4.2C2H5OH.1/2H2O'
_chemical_formula_sum            'C38 H63 Cu N4 O10.5 S'
_chemical_formula_weight         839.52
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'geometric and difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.663(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2663(7)
_cell_length_b                   14.7419(11)
_cell_length_c                   17.4166(7)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     4148.2(4)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    sir92
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_method       Omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8344
_diffrn_reflns_theta_full        60.09
_diffrn_reflns_theta_max         60.09
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  0.3336
_exptl_absorpt_correction_T_min  0.2399
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    'riding and freely refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0682P)²+3.3932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                4819
_reflns_number_total             6083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207015b.txt
_cod_data_source_block           compoundCu1SO4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C38 H63 Cu N4 O10.50 S'
_cod_database_code               7012040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49203(3) -0.61026(3) 1.40906(2) 0.03328(16) Uani 1 1 d . . .
C1A C 0.65966(19) -0.5481(2) 1.45106(18) 0.0339(7) Uani 1 1 d . . .
O1A O 0.59436(13) -0.55198(15) 1.39980(12) 0.0374(5) Uani 1 1 d . . .
C2A C 0.6610(2) -0.5740(2) 1.52954(18) 0.0365(7) Uani 1 1 d . . .
C21A C 0.5896(2) -0.6111(2) 1.55949(19) 0.0391(8) Uani 1 1 d . . .
H21A H 0.5943 -0.6235 1.6128 0.047 Uiso 1 1 calc R . .
N2A N 0.51969(16) -0.62908(18) 1.51989(15) 0.0369(6) Uani 1 1 d . . .
C22A C 0.4500(2) -0.6627(3) 1.55887(19) 0.0429(8) Uani 1 1 d . . .
H22A H 0.4237 -0.6120 1.5829 0.052 Uiso 1 1 calc R . .
H22B H 0.4705 -0.7057 1.5996 0.052 Uiso 1 1 calc R . .
C3A C 0.7342(2) -0.5633(2) 1.58087(19) 0.0404(8) Uani 1 1 d . . .
H3A H 0.7337 -0.5810 1.6327 0.048 Uiso 1 1 calc R . .
C4A C 0.8060(2) -0.5284(2) 1.55870(18) 0.0383(8) Uani 1 1 d . . .
C41A C 0.8860(2) -0.5165(3) 1.6136(2) 0.0439(8) Uani 1 1 d . . .
C42A C 0.8726(3) -0.5390(3) 1.6973(2) 0.0570(10) Uani 1 1 d . . .
H42A H 0.8544 -0.6015 1.7002 0.086 Uiso 1 1 calc R . .
H42B H 0.8308 -0.4990 1.7139 0.086 Uiso 1 1 calc R . .
H42C H 0.9242 -0.5309 1.7306 0.086 Uiso 1 1 calc R . .
C43A C 0.9149(2) -0.4175(3) 1.6109(2) 0.0507(9) Uani 1 1 d . . .
H43A H 0.9656 -0.4098 1.6455 0.076 Uiso 1 1 calc R . .
H43B H 0.8725 -0.3778 1.6268 0.076 Uiso 1 1 calc R . .
H43C H 0.9249 -0.4024 1.5585 0.076 Uiso 1 1 calc R . .
C44A C 0.9538(2) -0.5791(3) 1.5889(3) 0.0637(11) Uani 1 1 d . . .
H44A H 0.9355 -0.6417 1.5903 0.095 Uiso 1 1 calc R . .
H44B H 1.0041 -0.5714 1.6240 0.095 Uiso 1 1 calc R . .
H44C H 0.9644 -0.5638 1.5368 0.095 Uiso 1 1 calc R . .
C5A C 0.8041(2) -0.5050(2) 1.48010(18) 0.0383(8) Uani 1 1 d . . .
H5A H 0.8525 -0.4817 1.4629 0.046 Uiso 1 1 calc R . .
C6A C 0.7346(2) -0.5147(2) 1.42699(18) 0.0354(7) Uani 1 1 d . . .
C61A C 0.7343(2) -0.4875(2) 1.34386(18) 0.0370(7) Uani 1 1 d . . .
H61A H 0.7754 -0.4395 1.3408 0.044 Uiso 1 1 calc R . .
H61B H 0.6799 -0.4620 1.3255 0.044 Uiso 1 1 calc R . .
N62A N 0.75265(17) -0.5639(2) 1.29013(16) 0.0400(7) Uani 1 1 d . . .
H62A H 0.734(2) -0.537(3) 1.242(2) 0.061(12) Uiso 1 1 d . . .
C63A C 0.8428(2) -0.5884(3) 1.2983(2) 0.0559(10) Uani 1 1 d . . .
H63A H 0.8758 -0.5347 1.2891 0.067 Uiso 1 1 calc R . .
H63B H 0.8601 -0.6100 1.3509 0.067 Uiso 1 1 calc R . .
C64A C 0.8572(3) -0.6609(4) 1.2413(3) 0.0775(14) Uani 1 1 d . . .
H64A H 0.8431 -0.6374 1.1888 0.093 Uiso 1 1 calc R . .
H64B H 0.9159 -0.6774 1.2474 0.093 Uiso 1 1 calc R . .
O65A O 0.8090(3) -0.7392(2) 1.2514(2) 0.0986(12) Uani 1 1 d . . .
C66A C 0.7240(3) -0.7174(4) 1.2395(3) 0.0830(16) Uani 1 1 d . . .
H66A H 0.6912 -0.7723 1.2447 0.100 Uiso 1 1 calc R . .
H66B H 0.7102 -0.6940 1.1869 0.100 Uiso 1 1 calc R . .
C67A C 0.7018(3) -0.6469(3) 1.2971(2) 0.0536(10) Uani 1 1 d . . .
H67A H 0.6428 -0.6317 1.2869 0.064 Uiso 1 1 calc R . .
H67B H 0.7122 -0.6712 1.3497 0.064 Uiso 1 1 calc R . .
C1B C 0.38961(19) -0.6084(2) 1.26255(18) 0.0351(7) Uani 1 1 d . . .
O1B O 0.46013(13) -0.58770(16) 1.30261(12) 0.0396(5) Uani 1 1 d . . .
C2B C 0.32128(19) -0.6483(2) 1.29404(18) 0.0359(7) Uani 1 1 d . . .
C21B C 0.3255(2) -0.6758(2) 1.37368(19) 0.0372(8) Uani 1 1 d . . .
H21B H 0.2777 -0.7018 1.3900 0.045 Uiso 1 1 calc R . .
N2B N 0.38892(16) -0.66783(18) 1.42442(14) 0.0348(6) Uani 1 1 d . . .
C22B C 0.3876(2) -0.7090(3) 1.50121(18) 0.0433(8) Uani 1 1 d . . .
H22C H 0.4006 -0.7738 1.4988 0.052 Uiso 1 1 calc R . .
H22D H 0.3322 -0.7030 1.5175 0.052 Uiso 1 1 calc R . .
C3B C 0.24748(19) -0.6658(2) 1.24622(19) 0.0376(8) Uani 1 1 d . . .
H3B H 0.2034 -0.6928 1.2684 0.045 Uiso 1 1 calc R . .
C4B C 0.2363(2) -0.6455(2) 1.16851(19) 0.0379(8) Uani 1 1 d . . .
C41B C 0.1539(2) -0.6585(3) 1.1171(2) 0.0430(8) Uani 1 1 d . . .
C42B C 0.0865(2) -0.6943(3) 1.1633(2) 0.0622(11) Uani 1 1 d . . .
H42D H 0.0787 -0.6522 1.2046 0.093 Uiso 1 1 calc R . .
H42E H 0.1029 -0.7530 1.1852 0.093 Uiso 1 1 calc R . .
H42F H 0.0351 -0.7005 1.1295 0.093 Uiso 1 1 calc R . .
C43B C 0.1654(2) -0.7252(3) 1.0515(2) 0.0644(12) Uani 1 1 d . . .
H43D H 0.1836 -0.7833 1.0733 0.097 Uiso 1 1 calc R . .
H43E H 0.2067 -0.7016 1.0208 0.097 Uiso 1 1 calc R . .
H43F H 0.1133 -0.7327 1.0190 0.097 Uiso 1 1 calc R . .
C44B C 0.1263(2) -0.5666(3) 1.0822(2) 0.0568(10) Uani 1 1 d . . .
H44D H 0.1190 -0.5241 1.1233 0.085 Uiso 1 1 calc R . .
H44E H 0.0743 -0.5737 1.0493 0.085 Uiso 1 1 calc R . .
H44F H 0.1681 -0.5437 1.0517 0.085 Uiso 1 1 calc R . .
C5B C 0.30559(19) -0.6098(2) 1.13716(18) 0.0348(7) Uani 1 1 d . . .
H5B H 0.3008 -0.5971 1.0839 0.042 Uiso 1 1 calc R . .
C6B C 0.38003(19) -0.5925(2) 1.18113(18) 0.0337(7) Uani 1 1 d . . .
C61B C 0.45377(19) -0.5624(2) 1.14315(18) 0.0332(7) Uani 1 1 d . . .
H61C H 0.4484 -0.5871 1.0906 0.040 Uiso 1 1 calc R . .
H61D H 0.5035 -0.5892 1.1715 0.040 Uiso 1 1 calc R . .
N62B N 0.46685(16) -0.46164(18) 1.13834(15) 0.0325(6) Uani 1 1 d . . .
H62B H 0.512(2) -0.456(3) 1.113(2) 0.056(11) Uiso 1 1 d . . .
C63B C 0.4873(2) -0.4150(2) 1.21401(19) 0.0410(8) Uani 1 1 d . . .
H63C H 0.5354 -0.4440 1.2432 0.049 Uiso 1 1 calc R . .
H63D H 0.4405 -0.4193 1.2445 0.049 Uiso 1 1 calc R . .
C64B C 0.5063(2) -0.3165(2) 1.1992(2) 0.0517(9) Uani 1 1 d . . .
H64C H 0.5193 -0.2852 1.2487 0.062 Uiso 1 1 calc R . .
H64D H 0.5552 -0.3129 1.1712 0.062 Uiso 1 1 calc R . .
O65B O 0.43903(17) -0.27198(17) 1.15550(17) 0.0593(7) Uani 1 1 d . . .
C66B C 0.4192(2) -0.3162(2) 1.0832(2) 0.0524(10) Uani 1 1 d . . .
H66C H 0.4669 -0.3129 1.0537 0.063 Uiso 1 1 calc R . .
H66D H 0.3729 -0.2845 1.0536 0.063 Uiso 1 1 calc R . .
C67B C 0.3962(2) -0.4141(2) 1.0930(2) 0.0416(8) Uani 1 1 d . . .
H67C H 0.3468 -0.4181 1.1202 0.050 Uiso 1 1 calc R . .
H67D H 0.3837 -0.4429 1.0423 0.050 Uiso 1 1 calc R . .
S2 S 0.67602(5) -0.45352(6) 1.09901(5) 0.0381(2) Uani 1 1 d . . .
O1S O 0.59360(14) -0.43594(18) 1.05506(13) 0.0467(6) Uani 1 1 d . A .
O2S O 0.6631(2) -0.5206(3) 1.1608(2) 0.0479(9) Uani 0.75 1 d P A 1
O3S O 0.7313(2) -0.4921(3) 1.0477(2) 0.0509(10) Uani 0.75 1 d P A 1
O4S O 0.7107(3) -0.3692(3) 1.1347(3) 0.0663(12) Uani 0.75 1 d P A 1
O2SA O 0.7233(10) -0.3752(12) 1.0967(9) 0.073(5) Uiso 0.25 1 d P A 2
O3SA O 0.6619(8) -0.4776(9) 1.1731(8) 0.051(4) Uiso 0.25 1 d P A 2
O4SA O 0.7187(11) -0.5276(12) 1.0654(11) 0.080(6) Uiso 0.25 1 d P A 2
O1C O 0.8607(11) -0.7261(12) 0.9553(9) 0.217(6) Uiso 0.50 1 d PD B 1
C2C C 0.8490(9) -0.6812(11) 1.0279(8) 0.112(4) Uiso 0.50 1 d PD B 1
H2C1 H 0.8700 -0.7206 1.0711 0.134 Uiso 0.50 1 calc PR B 1
H2C2 H 0.8813 -0.6249 1.0322 0.134 Uiso 0.50 1 calc PR B 1
C3C C 0.7646(10) -0.6606(12) 1.0334(11) 0.109(6) Uiso 0.50 1 d PD B 1
H3C1 H 0.7606 -0.6230 1.0785 0.163 Uiso 0.50 1 calc PR B 1
H3C2 H 0.7340 -0.7164 1.0381 0.163 Uiso 0.50 1 calc PR B 1
H3C3 H 0.7415 -0.6283 0.9874 0.163 Uiso 0.50 1 calc PR B 1
O1D O 0.7502(5) -0.6818(6) 1.0466(5) 0.078(3) Uiso 0.50 1 d PD C 2
C2D C 0.7959(8) -0.7035(11) 0.9874(8) 0.121(5) Uiso 0.50 1 d PD C 2
H2D1 H 0.7671 -0.6798 0.9389 0.145 Uiso 0.50 1 calc PR C 2
H2D2 H 0.7977 -0.7697 0.9828 0.145 Uiso 0.50 1 calc PR C 2
C3D C 0.8810(9) -0.6690(12) 0.9959(11) 0.134(5) Uiso 0.50 1 d PD C 2
H3D1 H 0.9118 -0.6984 0.9585 0.201 Uiso 0.50 1 calc PR C 2
H3D2 H 0.9070 -0.6819 1.0477 0.201 Uiso 0.50 1 calc PR C 2
H3D3 H 0.8803 -0.6040 0.9872 0.201 Uiso 0.50 1 calc PR C 2
O1E O 0.8537(3) -0.3783(4) 1.2221(3) 0.0445(16) Uiso 0.50 1 d PD D 1
C2E C 0.9163(6) -0.3610(7) 1.1782(5) 0.068(2) Uiso 0.50 1 d PD D 1
H2E1 H 0.9657 -0.3424 1.2121 0.082 Uiso 0.50 1 calc PR D 1
H2E2 H 0.9001 -0.3105 1.1431 0.082 Uiso 0.50 1 calc PR D 1
C3E C 0.9374(6) -0.4422(6) 1.1313(6) 0.067(2) Uiso 0.50 1 d PD D 1
H3E1 H 0.9806 -0.4259 1.0999 0.100 Uiso 0.50 1 calc PR D 1
H3E2 H 0.8886 -0.4615 1.0980 0.100 Uiso 0.50 1 calc PR D 1
H3E3 H 0.9565 -0.4914 1.1659 0.100 Uiso 0.50 1 calc PR D 1
O1F O 0.9666(8) -0.3466(8) 1.1501(7) 0.165(4) Uiso 0.50 1 d PD E 2
C2F C 0.9137(6) -0.4240(8) 1.1607(6) 0.078(3) Uiso 0.50 1 d PD E 2
H2F1 H 0.8821 -0.4387 1.1109 0.093 Uiso 0.50 1 calc PR E 2
H2F2 H 0.9489 -0.4763 1.1763 0.093 Uiso 0.50 1 calc PR E 2
C3F C 0.8570(5) -0.4108(7) 1.2167(5) 0.048(2) Uiso 0.50 1 d PD E 2
H3F1 H 0.8228 -0.4644 1.2189 0.072 Uiso 0.50 1 calc PR E 2
H3F2 H 0.8220 -0.3588 1.2022 0.072 Uiso 0.50 1 calc PR E 2
H3F3 H 0.8876 -0.4002 1.2671 0.072 Uiso 0.50 1 calc PR E 2
O1W O 0.6069(9) -0.6935(11) 1.0992(9) 0.213(6) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1B Cu1 O1A 88.90(9) . . ?
O1B Cu1 N2B 93.97(10) . . ?
O1A Cu1 N2B 176.85(10) . . ?
O1B Cu1 N2A 176.76(11) . . ?
O1A Cu1 N2A 92.56(10) . . ?
N2B Cu1 N2A 84.51(11) . . ?
O1A C1A C2A 124.6(3) . . ?
O1A C1A C6A 118.1(3) . . ?
C2A C1A C6A 117.4(3) . . ?
C1A O1A Cu1 127.8(2) . . ?
C3A C2A C1A 119.9(3) . . ?
C3A C2A C21A 118.1(3) . . ?
C1A C2A C21A 122.1(3) . . ?
N2A C21A C2A 125.8(3) . . ?
C21A N2A C22A 120.1(3) . . ?
C21A N2A Cu1 126.1(2) . . ?
C22A N2A Cu1 113.7(2) . . ?
N2A C22A C22B 109.9(3) . . ?
C4A C3A C2A 123.1(3) . . ?
C3A C4A C5A 116.2(3) . . ?
C3A C4A C41A 123.8(3) . . ?
C5A C4A C41A 120.0(3) . . ?
C4A C41A C43A 109.3(3) . . ?
C4A C41A C42A 111.4(3) . . ?
C43A C41A C42A 108.2(3) . . ?
C4A C41A C44A 109.9(3) . . ?
C43A C41A C44A 109.3(3) . . ?
C42A C41A C44A 108.7(3) . . ?
C6A C5A C4A 123.3(3) . . ?
C5A C6A C1A 120.1(3) . . ?
C5A C6A C61A 121.9(3) . . ?
C1A C6A C61A 118.0(3) . . ?
C6A C61A N62A 114.7(3) . . ?
C67A N62A C63A 109.9(3) . . ?
C67A N62A C61A 114.1(3) . . ?
C63A N62A C61A 112.3(3) . . ?
C64A C63A N62A 109.6(3) . . ?
O65A C64A C63A 111.6(4) . . ?
C66A O65A C64A 110.0(4) . . ?
O65A C66A C67A 111.4(4) . . ?
N62A C67A C66A 109.3(3) . . ?
O1B C1B C2B 124.5(3) . . ?
O1B C1B C6B 118.7(3) . . ?
C2B C1B C6B 116.8(3) . . ?
C1B O1B Cu1 127.2(2) . . ?
C3B C2B C1B 120.0(3) . . ?
C3B C2B C21B 117.5(3) . . ?
C1B C2B C21B 122.4(3) . . ?
N2B C21B C2B 125.7(3) . . ?
C21B N2B C22B 119.5(3) . . ?
C21B N2B Cu1 126.0(2) . . ?
C22B N2B Cu1 114.4(2) . . ?
N2B C22B C22A 109.8(3) . . ?
C4B C3B C2B 123.3(3) . . ?
C3B C4B C5B 116.2(3) . . ?
C3B C4B C41B 123.6(3) . . ?
C5B C4B C41B 120.2(3) . . ?
C42B C41B C44B 108.7(3) . . ?
C42B C41B C43B 109.2(3) . . ?
C44B C41B C43B 109.1(3) . . ?
C42B C41B C4B 111.5(3) . . ?
C44B C41B C4B 108.5(3) . . ?
C43B C41B C4B 109.9(3) . . ?
C6B C5B C4B 122.9(3) . . ?
C5B C6B C1B 120.6(3) . . ?
C5B C6B C61B 120.3(3) . . ?
C1B C6B C61B 119.0(3) . . ?
C6B C61B N62B 116.2(3) . . ?
C63B N62B C67B 109.3(3) . . ?
C63B N62B C61B 115.1(2) . . ?
C67B N62B C61B 112.8(3) . . ?
N62B C63B C64B 108.7(3) . . ?
O65B C64B C63B 112.0(3) . . ?
C64B O65B C66B 110.2(3) . . ?
O65B C66B C67B 111.9(3) . . ?
N62B C67B C66B 108.9(3) . . ?
O3SA S2 O2SA 113.1(8) . . ?
O3SA S2 O4SA 108.8(9) . . ?
O2SA S2 O4SA 108.7(9) . . ?
O3SA S2 O3S 130.9(6) . . ?
O2SA S2 O3S 85.6(7) . . ?
O4SA S2 O3S 25.9(6) . . ?
O3SA S2 O4S 85.4(6) . . ?
O2SA S2 O4S 28.9(6) . . ?
O4SA S2 O4S 128.8(7) . . ?
O3S S2 O4S 110.8(3) . . ?
O3SA S2 O1S 106.7(6) . . ?
O2SA S2 O1S 108.0(7) . . ?
O4SA S2 O1S 111.6(7) . . ?
O3S S2 O1S 109.64(18) . . ?
O4S S2 O1S 110.4(2) . . ?
O3SA S2 O2S 26.6(5) . . ?
O2SA S2 O2S 134.1(7) . . ?
O4SA S2 O2S 84.6(7) . . ?
O3S S2 O2S 109.4(3) . . ?
O4S S2 O2S 109.6(3) . . ?
O1S S2 O2S 106.98(17) . . ?
C3C C2C O1C 112.4(15) . . ?
O1D C2D C3D 115.4(14) . . ?
O1E C2E C3E 112.7(9) . . ?
C3F C2F O1F 114.6(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1B 1.896(2) . ?
Cu1 O1A 1.897(2) . ?
Cu1 N2B 1.926(3) . ?
Cu1 N2A 1.950(3) . ?
C1A O1A 1.307(4) . ?
C1A C2A 1.417(4) . ?
C1A C6A 1.422(4) . ?
C2A C3A 1.412(5) . ?
C2A C21A 1.436(5) . ?
C21A N2A 1.287(4) . ?
N2A C22A 1.473(4) . ?
C22A C22B 1.507(5) . ?
C3A C4A 1.373(5) . ?
C4A C5A 1.408(5) . ?
C4A C41A 1.532(5) . ?
C41A C43A 1.535(5) . ?
C41A C42A 1.535(5) . ?
C41A C44A 1.538(5) . ?
C5A C6A 1.383(4) . ?
C6A C61A 1.502(4) . ?
C61A N62A 1.515(4) . ?
N62A C67A 1.490(5) . ?
N62A C63A 1.501(5) . ?
C63A C64A 1.496(6) . ?
C64A O65A 1.418(6) . ?
O65A C66A 1.411(6) . ?
C66A C67A 1.517(6) . ?
C1B O1B 1.308(4) . ?
C1B C2B 1.423(4) . ?
C1B C6B 1.428(4) . ?
C2B C3B 1.403(5) . ?
C2B C21B 1.439(4) . ?
C21B N2B 1.283(4) . ?
N2B C22B 1.471(4) . ?
C3B C4B 1.377(5) . ?
C4B C5B 1.410(4) . ?
C4B C41B 1.536(5) . ?
C41B C42B 1.527(5) . ?
C41B C44B 1.531(5) . ?
C41B C43B 1.534(5) . ?
C5B C6B 1.379(4) . ?
C6B C61B 1.503(4) . ?
C61B N62B 1.504(4) . ?
N62B C63B 1.489(4) . ?
N62B C67B 1.492(4) . ?
C63B C64B 1.514(5) . ?
C64B O65B 1.419(5) . ?
O65B C66B 1.422(5) . ?
C66B C67B 1.506(5) . ?
S2 O3SA 1.383(13) . ?
S2 O2SA 1.391(17) . ?
S2 O4SA 1.453(19) . ?
S2 O3S 1.455(4) . ?
S2 O4S 1.472(4) . ?
S2 O1S 1.487(2) . ?
S2 O2S 1.494(4) . ?
O1C C2C 1.459(15) . ?
C2C C3C 1.421(15) . ?
O1D C2D 1.378(14) . ?
C2D C3D 1.465(15) . ?
O1E C2E 1.367(10) . ?
C2E C3E 1.511(11) . ?
O1F C2F 1.453(13) . ?
C2F C3F 1.433(12) . ?
