# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MACUKI
_database_code_depnum_ccdc_archive 'CCDC 1533360'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H20 Cu I2 K2 O5 P S'
_chemical_formula_sum            'C20 H20 Cu I2 K2 O5 P S'
_chemical_formula_weight         798.93
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8160(8)
_cell_length_b                   10.9385(9)
_cell_length_c                   14.2052(13)
_cell_angle_alpha                91.625(3)
_cell_angle_beta                 97.465(3)
_cell_angle_gamma                95.545(3)
_cell_volume                     1350.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9451
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.50
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             768
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.153
_exptl_absorpt_correction_T_max  0.410

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0969
_diffrn_reflns_av_uneti/neti     0.0948
_diffrn_reflns_number            21560
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.913
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             6186
_reflns_number_gt                4930
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6186
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1622
_refine_ls_wR_factor_gt          0.1497
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         2.688
_refine_diff_density_min         -2.488
_refine_diff_density_rms         0.278



# ............... End of .RES file .............................................

#
# .HKL SHELXL file: MACuKI.hkl
#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.83208(9) 0.79160(6) 0.32088(5) 0.01560(19) Uani 1 1 d . . . . .
I1 I 0.96715(5) 0.68853(4) 0.46804(3) 0.01885(14) Uani 1 1 d . . . . .
I2 I 0.96445(5) 1.00884(3) 0.30482(3) 0.02102(14) Uani 1 1 d . . . . .
P1 P 0.69817(18) 0.68455(14) 0.19748(11) 0.0139(3) Uani 1 1 d . . . . .
K1 K 0.67435(17) 0.42630(13) 0.45233(11) 0.0253(3) Uani 1 1 d . . . . .
K2 K 0.26247(16) 0.96427(12) 0.50507(10) 0.0203(3) Uani 1 1 d . . . . .
S1 S 0.48564(17) 0.73321(13) 0.37232(10) 0.0136(3) Uani 1 1 d . . . . .
O1 O 0.6146(5) 0.8286(4) 0.3866(3) 0.0181(9) Uani 1 1 d . . . . .
O2 O 0.5318(5) 0.6108(4) 0.3869(3) 0.0209(10) Uani 1 1 d . . . . .
O3 O 0.3644(5) 0.7610(4) 0.4282(3) 0.0221(10) Uani 1 1 d . . . . .
O4 O 0.3536(6) 0.3359(5) 0.4061(3) 0.0287(11) Uani 1 1 d . . . . .
O5 O 0.5322(7) 0.9019(5) 0.6113(4) 0.0357(13) Uani 1 1 d . . . . .
C1 C 0.7613(7) 0.7179(6) 0.0828(4) 0.0159(12) Uani 1 1 d . . . . .
C2 C 0.7800(8) 0.8421(6) 0.0586(5) 0.0229(14) Uani 1 1 d . . . . .
H2 H 0.754069 0.904207 0.100016 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8360(8) 0.8747(7) -0.0252(5) 0.0314(17) Uani 1 1 d . . . . .
H3 H 0.843913 0.958160 -0.042413 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8801(9) 0.7846(8) -0.0835(5) 0.0343(18) Uani 1 1 d . . . . .
H4 H 0.921170 0.806706 -0.139969 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8646(9) 0.6626(8) -0.0600(5) 0.0326(17) Uani 1 1 d . . . . .
H5 H 0.896336 0.601675 -0.100095 0.039 Uiso 1 1 calc R U . . .
C6 C 0.8033(8) 0.6282(7) 0.0215(4) 0.0250(15) Uani 1 1 d . . . . .
H6 H 0.789777 0.543843 0.035844 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4928(8) 0.7125(6) 0.1761(5) 0.0226(6) Uani 1 1 d . . . . .
C8 C 0.4197(8) 0.7132(6) 0.0838(5) 0.0226(6) Uani 1 1 d . . . . .
H8 H 0.475891 0.699737 0.032448 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2656(7) 0.7332(6) 0.0650(5) 0.0226(6) Uani 1 1 d . . . . .
H9 H 0.217918 0.732266 0.000998 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1815(8) 0.7542(6) 0.1375(5) 0.0226(6) Uani 1 1 d . . . . .
H10 H 0.076706 0.769410 0.124321 0.027 Uiso 1 1 calc R U . . .
C11 C 0.2526(8) 0.7528(6) 0.2307(5) 0.0226(6) Uani 1 1 d . . . . .
H11 H 0.194794 0.764829 0.281568 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4070(8) 0.7340(6) 0.2507(5) 0.0226(6) Uani 1 1 d . . . . .
C13 C 0.6906(7) 0.5175(5) 0.1998(4) 0.0149(12) Uani 1 1 d . . . . .
C14 C 0.5636(8) 0.4389(6) 0.1595(5) 0.0203(13) Uani 1 1 d . . . . .
H14 H 0.474698 0.472086 0.129646 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5661(8) 0.3121(6) 0.1628(5) 0.0251(15) Uani 1 1 d . . . . .
H15 H 0.479086 0.259009 0.135231 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6942(8) 0.2637(6) 0.2058(5) 0.0268(15) Uani 1 1 d . . . . .
H16 H 0.695615 0.177025 0.207653 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8224(8) 0.3409(6) 0.2470(5) 0.0243(14) Uani 1 1 d . . . . .
H17 H 0.910147 0.306853 0.277475 0.029 Uiso 1 1 calc R U . . .
C18 C 0.8216(7) 0.4666(6) 0.2433(4) 0.0192(13) Uani 1 1 d . . . . .
H18 H 0.909651 0.519112 0.270099 0.023 Uiso 1 1 calc R U . . .
C19 C 0.2616(9) 0.3714(8) 0.3232(5) 0.0332(17) Uani 1 1 d . . . . .
H19A H 0.202429 0.438196 0.340198 0.050 Uiso 1 1 calc R U . . .
H19B H 0.190877 0.300890 0.295974 0.050 Uiso 1 1 calc R U . . .
H19C H 0.328228 0.399566 0.276359 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5811(10) 0.9445(7) 0.7078(6) 0.0365(18) Uani 1 1 d . . . . .
H20A H 0.506140 0.996313 0.728724 0.055 Uiso 1 1 calc R U . . .
H20B H 0.681769 0.992489 0.712164 0.055 Uiso 1 1 calc R U . . .
H20C H 0.588894 0.873882 0.748422 0.055 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.2173(17) . ?
Cu1 O1 2.304(4) . ?
Cu1 I2 2.5739(8) . ?
Cu1 I1 2.6087(9) . ?
Cu1 K2 3.8119(15) 2_676 ?
I1 K1 3.5729(15) 2_766 ?
I1 K1 3.6502(16) . ?
I1 K2 3.7668(14) 1_655 ?
I2 K2 3.5852(14) 2_676 ?
I2 K2 3.6901(16) 1_655 ?
P1 C1 1.823(6) . ?
P1 C13 1.823(6) . ?
P1 C7 1.853(7) . ?
K1 O2 2.610(5) . ?
K1 O3 2.721(5) 2_666 ?
K1 O4 2.889(5) . ?
K1 O2 3.110(5) 2_666 ?
K1 O4 3.290(5) 2_666 ?
K1 C18 3.415(7) . ?
K1 S1 3.453(2) 2_666 ?
K1 C17 3.487(7) . ?
K1 K1 3.975(3) 2_666 ?
K1 K2 4.410(2) 2_666 ?
K2 O3 2.729(4) . ?
K2 O1 2.751(4) 2_676 ?
K2 O5 2.799(6) . ?
K2 O5 2.925(6) 2_676 ?
K2 K2 4.207(3) 2_676 ?
K2 K2 4.752(3) 2_576 ?
S1 O2 1.449(4) . ?
S1 O1 1.456(4) . ?
S1 O3 1.462(4) . ?
S1 C12 1.777(7) . ?
O4 C19 1.427(9) . ?
O5 C20 1.433(9) . ?
C1 C6 1.402(9) . ?
C1 C2 1.411(9) . ?
C2 C3 1.389(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.384(9) . ?
C7 C12 1.405(9) . ?
C8 C9 1.389(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(9) . ?
C11 H11 0.9500 . ?
C13 C14 1.393(9) . ?
C13 C18 1.408(9) . ?
C14 C15 1.391(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
P1 Cu1 O1 92.92(11) . . ?
P1 Cu1 I2 121.90(5) . . ?
O1 Cu1 I2 103.19(11) . . ?
P1 Cu1 I1 122.86(5) . . ?
O1 Cu1 I1 96.30(11) . . ?
I2 Cu1 I1 110.42(3) . . ?
P1 Cu1 K2 133.92(5) . 2_676 ?
O1 Cu1 K2 45.69(10) . 2_676 ?
I2 Cu1 K2 64.97(3) . 2_676 ?
I1 Cu1 K2 86.93(3) . 2_676 ?
Cu1 I1 K1 139.72(3) . 2_766 ?
Cu1 I1 K1 93.86(3) . . ?
K1 I1 K1 106.44(3) 2_766 . ?
Cu1 I1 K2 88.75(3) . 1_655 ?
K1 I1 K2 73.81(3) 2_766 1_655 ?
K1 I1 K2 175.22(3) . 1_655 ?
Cu1 I2 K2 74.45(3) . 2_676 ?
Cu1 I2 K2 90.98(3) . 1_655 ?
K2 I2 K2 81.55(4) 2_676 1_655 ?
C1 P1 C13 103.2(3) . . ?
C1 P1 C7 101.9(3) . . ?
C13 P1 C7 103.3(3) . . ?
C1 P1 Cu1 115.1(2) . . ?
C13 P1 Cu1 117.2(2) . . ?
C7 P1 Cu1 114.2(2) . . ?
O2 K1 O3 139.26(15) . 2_666 ?
O2 K1 O4 73.33(15) . . ?
O3 K1 O4 76.10(15) 2_666 . ?
O2 K1 O2 92.41(13) . 2_666 ?
O3 K1 O2 48.50(12) 2_666 2_666 ?
O4 K1 O2 59.97(13) . 2_666 ?
O2 K1 O4 59.91(13) . 2_666 ?
O3 K1 O4 100.70(13) 2_666 2_666 ?
O4 K1 O4 100.22(12) . 2_666 ?
O2 K1 O4 61.80(12) 2_666 2_666 ?
O2 K1 C18 79.17(15) . . ?
O3 K1 C18 136.36(15) 2_666 . ?
O4 K1 C18 107.51(15) . . ?
O2 K1 C18 166.82(15) 2_666 . ?
O4 K1 C18 120.48(15) 2_666 . ?
O2 K1 S1 116.03(11) . 2_666 ?
O3 K1 S1 23.82(9) 2_666 2_666 ?
O4 K1 S1 64.46(11) . 2_666 ?
O2 K1 S1 24.82(8) 2_666 2_666 ?
O4 K1 S1 82.44(10) 2_666 2_666 ?
C18 K1 S1 157.08(12) . 2_666 ?
O2 K1 C17 98.58(16) . . ?
O3 K1 C17 113.58(15) 2_666 . ?
O4 K1 C17 101.70(16) . . ?
O2 K1 C17 154.89(15) 2_666 . ?
O4 K1 C17 142.76(15) 2_666 . ?
C18 K1 C17 23.01(15) . . ?
S1 K1 C17 134.38(12) 2_666 . ?
O2 K1 I1 147.46(12) . 2_766 ?
O3 K1 I1 69.04(10) 2_666 2_766 ?
O4 K1 I1 138.96(11) . 2_766 ?
O2 K1 I1 107.40(9) 2_666 2_766 ?
O4 K1 I1 106.79(10) 2_666 2_766 ?
C18 K1 I1 84.73(11) . 2_766 ?
S1 K1 I1 88.88(4) 2_666 2_766 ?
C17 K1 I1 74.28(12) . 2_766 ?
O2 K1 I1 74.21(11) . . ?
O3 K1 I1 130.55(11) 2_666 . ?
O4 K1 I1 147.47(11) . . ?
O2 K1 I1 119.76(9) 2_666 . ?
O4 K1 I1 60.87(9) 2_666 . ?
C18 K1 I1 67.95(11) . . ?
S1 K1 I1 130.89(5) 2_666 . ?
C17 K1 I1 85.07(12) . . ?
I1 K1 I1 73.56(3) 2_766 . ?
O2 K1 K1 51.43(10) . 2_666 ?
O3 K1 K1 88.80(10) 2_666 2_666 ?
O4 K1 K1 54.56(10) . 2_666 ?
O2 K1 K1 40.99(8) 2_666 2_666 ?
O4 K1 K1 45.67(9) 2_666 2_666 ?
C18 K1 K1 129.68(12) . 2_666 ?
S1 K1 K1 65.03(5) 2_666 2_666 ?
C17 K1 K1 143.75(13) . 2_666 ?
I1 K1 K1 141.94(7) 2_766 2_666 ?
I1 K1 K1 102.11(5) . 2_666 ?
O2 K1 K2 155.75(11) . 2_666 ?
O3 K1 K2 36.04(9) 2_666 2_666 ?
O4 K1 K2 83.93(11) . 2_666 ?
O2 K1 K2 83.15(8) 2_666 2_666 ?
O4 K1 K2 134.68(10) 2_666 2_666 ?
C18 K1 K2 100.33(11) . 2_666 ?
S1 K1 K2 58.53(4) 2_666 2_666 ?
C17 K1 K2 77.56(12) . 2_666 ?
I1 K1 K2 55.11(3) 2_766 2_666 ?
I1 K1 K2 128.46(4) . 2_666 ?
K1 K1 K2 120.35(6) 2_666 2_666 ?
O3 K2 O1 137.85(14) . 2_676 ?
O3 K2 O5 68.40(14) . . ?
O1 K2 O5 73.79(14) 2_676 . ?
O3 K2 O5 84.05(14) . 2_676 ?
O1 K2 O5 74.87(14) 2_676 2_676 ?
O5 K2 O5 85.40(17) . 2_676 ?
O3 K2 I2 129.88(11) . 2_676 ?
O1 K2 I2 72.95(9) 2_676 2_676 ?
O5 K2 I2 98.51(12) . 2_676 ?
O5 K2 I2 144.97(10) 2_676 2_676 ?
O3 K2 I2 96.57(11) . 1_455 ?
O1 K2 I2 116.36(10) 2_676 1_455 ?
O5 K2 I2 162.28(11) . 1_455 ?
O5 K2 I2 83.66(11) 2_676 1_455 ?
I2 K2 I2 98.45(4) 2_676 1_455 ?
O3 K2 I1 65.82(10) . 1_455 ?
O1 K2 I1 148.33(10) 2_676 1_455 ?
O5 K2 I1 110.05(12) . 1_455 ?
O5 K2 I1 135.94(11) 2_676 1_455 ?
I2 K2 I1 75.40(3) 2_676 1_455 ?
I2 K2 I1 69.60(3) 1_455 1_455 ?
O3 K2 Cu1 163.33(11) . 2_676 ?
O1 K2 Cu1 36.82(9) 2_676 2_676 ?
O5 K2 Cu1 97.59(11) . 2_676 ?
O5 K2 Cu1 104.41(10) 2_676 2_676 ?
I2 K2 Cu1 40.578(19) 2_676 2_676 ?
I2 K2 Cu1 98.61(4) 1_455 2_676 ?
I1 K2 Cu1 113.50(4) 1_455 2_676 ?
O3 K2 K2 71.52(10) . 2_676 ?
O1 K2 K2 68.46(10) 2_676 2_676 ?
O5 K2 K2 43.86(12) . 2_676 ?
O5 K2 K2 41.54(11) 2_676 2_676 ?
I2 K2 K2 131.89(5) 2_676 2_676 ?
I2 K2 K2 123.85(5) 1_455 2_676 ?
I1 K2 K2 136.69(5) 1_455 2_676 ?
Cu1 K2 K2 105.12(5) 2_676 2_676 ?
O3 K2 K1 35.92(10) . 2_666 ?
O1 K2 K1 130.43(11) 2_676 2_666 ?
O5 K2 K1 60.56(11) . 2_666 ?
O5 K2 K1 116.85(11) 2_676 2_666 ?
I2 K2 K1 94.70(4) 2_676 2_666 ?
I2 K2 K1 112.85(4) 1_455 2_666 ?
I1 K2 K1 51.08(3) 1_455 2_666 ?
Cu1 K2 K1 129.64(4) 2_676 2_666 ?
K2 K2 K1 89.25(5) 2_676 2_666 ?
O3 K2 K2 124.93(11) . 2_576 ?
O1 K2 K2 97.10(10) 2_676 2_576 ?
O5 K2 K2 148.36(13) . 2_576 ?
O5 K2 K2 122.14(12) 2_676 2_576 ?
I2 K2 K2 50.18(3) 2_676 2_576 ?
I2 K2 K2 48.27(3) 1_455 2_576 ?
I1 K2 K2 62.56(3) 1_455 2_576 ?
Cu1 K2 K2 62.82(3) 2_676 2_576 ?
K2 K2 K2 159.43(7) 2_676 2_576 ?
K1 K2 K2 111.30(5) 2_666 2_576 ?
O2 S1 O1 113.1(3) . . ?
O2 S1 O3 112.6(3) . . ?
O1 S1 O3 111.4(3) . . ?
O2 S1 C12 105.7(3) . . ?
O1 S1 C12 106.5(3) . . ?
O3 S1 C12 107.1(3) . . ?
O2 S1 K1 64.25(19) . 2_666 ?
O1 S1 K1 126.31(18) . 2_666 ?
O3 S1 K1 48.75(19) . 2_666 ?
C12 S1 K1 126.3(2) . 2_666 ?
S1 O1 Cu1 117.2(2) . . ?
S1 O1 K2 143.9(2) . 2_676 ?
Cu1 O1 K2 97.49(15) . 2_676 ?
S1 O2 K1 162.7(3) . . ?
S1 O2 K1 90.9(2) . 2_666 ?
K1 O2 K1 87.59(13) . 2_666 ?
S1 O3 K1 107.4(2) . 2_666 ?
S1 O3 K2 137.6(3) . . ?
K1 O3 K2 108.04(15) 2_666 . ?
C19 O4 K1 122.0(4) . . ?
C19 O4 K1 98.7(4) . 2_666 ?
K1 O4 K1 79.78(12) . 2_666 ?
C20 O5 K2 123.2(4) . . ?
C20 O5 K2 106.8(4) . 2_676 ?
K2 O5 K2 94.60(16) . 2_676 ?
C6 C1 C2 118.6(6) . . ?
C6 C1 P1 123.5(5) . . ?
C2 C1 P1 117.7(5) . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.7(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.0(7) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 118.1(6) . . ?
C8 C7 P1 119.5(5) . . ?
C12 C7 P1 122.4(5) . . ?
C7 C8 C9 121.2(6) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 120.9(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 118.7(6) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 120.0(6) . . ?
C11 C12 S1 117.2(5) . . ?
C7 C12 S1 122.7(5) . . ?
C14 C13 C18 119.0(6) . . ?
C14 C13 P1 123.3(5) . . ?
C18 C13 P1 117.7(5) . . ?
C15 C14 C13 120.3(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.9(6) . . ?
C18 C17 K1 75.6(4) . . ?
C16 C17 K1 97.2(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
K1 C17 H17 97.1 . . ?
C17 C18 C13 120.2(6) . . ?
C17 C18 K1 81.4(4) . . ?
C13 C18 K1 93.2(4) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
K1 C18 H18 95.3 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 Cu1 44.3(3) . . . . ?
O3 S1 O1 Cu1 172.2(3) . . . . ?
C12 S1 O1 Cu1 -71.4(3) . . . . ?
K1 S1 O1 Cu1 118.40(19) 2_666 . . . ?
O2 S1 O1 K2 -118.4(4) . . . 2_676 ?
O3 S1 O1 K2 9.5(5) . . . 2_676 ?
C12 S1 O1 K2 126.0(4) . . . 2_676 ?
K1 S1 O1 K2 -44.3(5) 2_666 . . 2_676 ?
O1 S1 O2 K1 35.7(10) . . . . ?
O3 S1 O2 K1 -91.6(10) . . . . ?
C12 S1 O2 K1 151.9(9) . . . . ?
K1 S1 O2 K1 -84.9(9) 2_666 . . . ?
O1 S1 O2 K1 120.6(2) . . . 2_666 ?
O3 S1 O2 K1 -6.7(3) . . . 2_666 ?
C12 S1 O2 K1 -123.2(2) . . . 2_666 ?
O2 S1 O3 K1 8.1(3) . . . 2_666 ?
O1 S1 O3 K1 -120.1(2) . . . 2_666 ?
C12 S1 O3 K1 123.7(3) . . . 2_666 ?
O2 S1 O3 K2 153.6(3) . . . . ?
O1 S1 O3 K2 25.4(5) . . . . ?
C12 S1 O3 K2 -90.7(4) . . . . ?
K1 S1 O3 K2 145.5(5) 2_666 . . . ?
C13 P1 C1 C6 -4.8(6) . . . . ?
C7 P1 C1 C6 -111.7(6) . . . . ?
Cu1 P1 C1 C6 124.1(5) . . . . ?
C13 P1 C1 C2 -179.7(5) . . . . ?
C7 P1 C1 C2 73.4(5) . . . . ?
Cu1 P1 C1 C2 -50.8(5) . . . . ?
C6 C1 C2 C3 1.3(10) . . . . ?
P1 C1 C2 C3 176.4(5) . . . . ?
C1 C2 C3 C4 -2.8(10) . . . . ?
C2 C3 C4 C5 1.8(11) . . . . ?
C3 C4 C5 C6 0.7(11) . . . . ?
C4 C5 C6 C1 -2.3(11) . . . . ?
C2 C1 C6 C5 1.3(10) . . . . ?
P1 C1 C6 C5 -173.6(6) . . . . ?
C1 P1 C7 C8 19.0(6) . . . . ?
C13 P1 C7 C8 -87.8(6) . . . . ?
Cu1 P1 C7 C8 143.8(5) . . . . ?
C1 P1 C7 C12 -160.6(6) . . . . ?
C13 P1 C7 C12 92.5(6) . . . . ?
Cu1 P1 C7 C12 -35.8(7) . . . . ?
C12 C7 C8 C9 -0.7(10) . . . . ?
P1 C7 C8 C9 179.7(5) . . . . ?
C7 C8 C9 C10 0.7(11) . . . . ?
C8 C9 C10 C11 -1.2(11) . . . . ?
C9 C10 C11 C12 1.8(10) . . . . ?
C10 C11 C12 C7 -1.8(11) . . . . ?
C10 C11 C12 S1 -179.7(5) . . . . ?
C8 C7 C12 C11 1.2(10) . . . . ?
P1 C7 C12 C11 -179.1(5) . . . . ?
C8 C7 C12 S1 179.0(5) . . . . ?
P1 C7 C12 S1 -1.4(9) . . . . ?
O2 S1 C12 C11 117.0(6) . . . . ?
O1 S1 C12 C11 -122.5(6) . . . . ?
O3 S1 C12 C11 -3.2(6) . . . . ?
K1 S1 C12 C11 47.7(7) 2_666 . . . ?
O2 S1 C12 C7 -60.8(7) . . . . ?
O1 S1 C12 C7 59.7(6) . . . . ?
O3 S1 C12 C7 179.0(6) . . . . ?
K1 S1 C12 C7 -130.1(5) 2_666 . . . ?
C1 P1 C13 C14 -85.3(6) . . . . ?
C7 P1 C13 C14 20.6(6) . . . . ?
Cu1 P1 C13 C14 147.1(5) . . . . ?
C1 P1 C13 C18 93.5(5) . . . . ?
C7 P1 C13 C18 -160.6(5) . . . . ?
Cu1 P1 C13 C18 -34.1(5) . . . . ?
C18 C13 C14 C15 0.4(9) . . . . ?
P1 C13 C14 C15 179.2(5) . . . . ?
C13 C14 C15 C16 0.0(10) . . . . ?
C14 C15 C16 C17 0.3(11) . . . . ?
C15 C16 C17 C18 -0.9(11) . . . . ?
C15 C16 C17 K1 76.5(7) . . . . ?
C16 C17 C18 C13 1.3(10) . . . . ?
K1 C17 C18 C13 -88.8(6) . . . . ?
C16 C17 C18 K1 90.0(6) . . . . ?
C14 C13 C18 C17 -1.0(9) . . . . ?
P1 C13 C18 C17 -179.9(5) . . . . ?
C14 C13 C18 K1 -83.0(5) . . . . ?
P1 C13 C18 K1 98.1(4) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR MACUKI                                               #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MACUKI2
_database_code_depnum_ccdc_archive 'CCDC 1533368'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                            CHEMICAL_INFORMATION                            #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H28 Cu K O6 P2 S2'
_chemical_formula_sum            'C36 H28 Cu K O6 P2 S2'
_chemical_formula_weight         785.28
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                           UNIT CELL INFORMATION                            #
#----------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3800(4)
_cell_length_b                   11.5408(4)
_cell_length_c                   14.0557(4)
_cell_angle_alpha                87.0640(10)
_cell_angle_beta                 86.3820(10)
_cell_angle_gamma                86.7850(10)
_cell_volume                     1675.86(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.50
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                            CRYSTAL INFORMATION                             #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             804
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                           ABSORPTION CORRECTION                            #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.920

#----------------------------------------------------------------------------#
#                              DATA COLLECTION                               #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0255
_diffrn_reflns_av_uneti/neti     0.0321
_diffrn_reflns_number            19961
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.057
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_reflns_number_total             7559
_reflns_number_gt                6806
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                           COMPUTER PROGRAMS USED                           #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                           REFINEMENT INFORMATION                           #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+1.0890P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7559
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.084

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#              ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS              #
#----------------------------------------------------------------------------#

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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.32497(2) 0.44488(2) 0.22240(2) 0.01383(7) Uani 1 1 d . . . . .
P1 P 0.34999(4) 0.25298(4) 0.24742(3) 0.01272(10) Uani 1 1 d . . . . .
C1 C 0.52083(18) 0.20676(16) 0.24889(14) 0.0175(4) Uani 1 1 d . . . . .
C2 C 0.5978(2) 0.21551(17) 0.16358(16) 0.0242(4) Uani 1 1 d . . . . .
H2 H 0.558964 0.235552 0.105146 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7311(2) 0.19489(19) 0.1643(2) 0.0337(5) Uani 1 1 d . . . . .
H3 H 0.782930 0.199390 0.106208 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7886(2) 0.1677(2) 0.2498(2) 0.0398(6) Uani 1 1 d . . . . .
H4 H 0.879731 0.154161 0.250196 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7134(2) 0.1605(2) 0.3341(2) 0.0372(6) Uani 1 1 d . . . . .
H5 H 0.753145 0.142621 0.392480 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5796(2) 0.17910(18) 0.33434(16) 0.0249(4) Uani 1 1 d . . . . .
H6 H 0.528363 0.172980 0.392650 0.030 Uiso 1 1 calc R U . . .
C7 C 0.27438(18) 0.18601(17) 0.35595(13) 0.0171(4) Uani 1 1 d . . . . .
C8 C 0.2393(2) 0.2543(2) 0.43191(16) 0.0301(5) Uani 1 1 d . . . . .
H8 H 0.254487 0.334849 0.426526 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1819(3) 0.2075(2) 0.51632(16) 0.0354(6) Uani 1 1 d . . . . .
H9 H 0.161477 0.255348 0.568784 0.042 Uiso 1 1 calc R U . . .
C10 C 0.1549(2) 0.0922(2) 0.52383(16) 0.0350(5) Uani 1 1 d . . . . .
H10 H 0.114695 0.060296 0.581115 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1860(4) 0.0238(2) 0.44856(19) 0.0542(9) Uani 1 1 d . . . . .
H11 H 0.166085 -0.055724 0.453222 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2468(3) 0.0697(2) 0.36483(17) 0.0442(7) Uani 1 1 d . . . . .
H12 H 0.269570 0.020823 0.313382 0.053 Uiso 1 1 calc R U . . .
C13 C 0.29034(18) 0.17035(16) 0.15236(12) 0.0146(3) Uani 1 1 d . . . . .
C14 C 0.3522(2) 0.06482(17) 0.12670(14) 0.0200(4) Uani 1 1 d . . . . .
H14 H 0.427228 0.036722 0.157745 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3059(2) 0.00015(18) 0.05655(15) 0.0262(4) Uani 1 1 d . . . . .
H15 H 0.348683 -0.071720 0.040322 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1970(2) 0.04114(19) 0.01044(15) 0.0284(5) Uani 1 1 d . . . . .
H16 H 0.165297 -0.002727 -0.037614 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1339(2) 0.14618(18) 0.03421(14) 0.0229(4) Uani 1 1 d . . . . .
H17 H 0.059428 0.173983 0.002366 0.028 Uiso 1 1 calc R U . . .
C18 C 0.17992(18) 0.21037(16) 0.10450(12) 0.0151(3) Uani 1 1 d . . . . .
S1 S 0.09256(4) 0.34308(4) 0.13369(3) 0.01521(10) Uani 1 1 d . . . . .
O1 O -0.01277(14) 0.35697(14) 0.07026(12) 0.0290(3) Uani 1 1 d . . . . .
O2 O 0.05252(14) 0.32859(13) 0.23374(10) 0.0252(3) Uani 1 1 d . . . . .
O3 O 0.18462(13) 0.43560(11) 0.11552(9) 0.0165(3) Uani 1 1 d . . . . .
P2 P 0.28115(4) 0.60326(4) 0.30421(3) 0.01297(10) Uani 1 1 d . . . . .
C21 C 0.24383(19) 0.58697(17) 0.43320(13) 0.0180(4) Uani 1 1 d . . . . .
C22 C 0.3306(2) 0.5203(2) 0.48774(15) 0.0278(5) Uani 1 1 d . . . . .
H22 H 0.405695 0.484069 0.457496 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3081(3) 0.5063(2) 0.58646(16) 0.0351(5) Uani 1 1 d . . . . .
H23 H 0.368419 0.461835 0.623384 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1981(2) 0.5570(2) 0.63029(15) 0.0323(5) Uani 1 1 d . . . . .
H24 H 0.183017 0.547857 0.697551 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1096(2) 0.6212(2) 0.57673(16) 0.0354(5) Uani 1 1 d . . . . .
H25 H 0.033036 0.654833 0.606923 0.042 Uiso 1 1 calc R U . . .
C26 C 0.1333(2) 0.6364(2) 0.47828(15) 0.0283(5) Uani 1 1 d . . . . .
H26 H 0.072902 0.681293 0.441708 0.034 Uiso 1 1 calc R U . . .
C27 C 0.14587(18) 0.69601(16) 0.26284(13) 0.0156(3) Uani 1 1 d . . . . .
C28 C 0.0303(2) 0.64407(18) 0.25032(16) 0.0246(4) Uani 1 1 d . . . . .
H28 H 0.025388 0.562332 0.259994 0.030 Uiso 1 1 calc R U . . .
C29 C -0.0774(2) 0.7119(2) 0.22371(17) 0.0309(5) Uani 1 1 d . . . . .
H29 H -0.156580 0.676679 0.216719 0.037 Uiso 1 1 calc R U . . .
C30 C -0.0696(2) 0.8308(2) 0.20732(15) 0.0290(5) Uani 1 1 d . . . . .
H30 H -0.143575 0.876916 0.189208 0.035 Uiso 1 1 calc R U . . .
C31 C 0.0445(2) 0.8822(2) 0.21714(19) 0.0350(5) Uani 1 1 d . . . . .
H31 H 0.049730 0.963668 0.205219 0.042 Uiso 1 1 calc R U . . .
C32 C 0.1527(2) 0.81476(19) 0.24467(18) 0.0289(5) Uani 1 1 d . . . . .
H32 H 0.231773 0.850464 0.251013 0.035 Uiso 1 1 calc R U . . .
C33 C 0.41330(18) 0.70393(16) 0.29692(13) 0.0159(3) Uani 1 1 d . . . . .
C34 C 0.4303(2) 0.77314(18) 0.37339(14) 0.0236(4) Uani 1 1 d . . . . .
H34 H 0.378561 0.762419 0.431025 0.028 Uiso 1 1 calc R U . . .
C35 C 0.5213(2) 0.8572(2) 0.36677(16) 0.0299(5) Uani 1 1 d . . . . .
H35 H 0.531128 0.903490 0.419548 0.036 Uiso 1 1 calc R U . . .
C36 C 0.5976(2) 0.8737(2) 0.28369(17) 0.0286(5) Uani 1 1 d . . . . .
H36 H 0.658488 0.932494 0.278793 0.034 Uiso 1 1 calc R U . . .
C37 C 0.58531(19) 0.80456(17) 0.20749(15) 0.0212(4) Uani 1 1 d . . . . .
H37 H 0.638661 0.815467 0.150646 0.025 Uiso 1 1 calc R U . . .
C38 C 0.49505(17) 0.71896(16) 0.21369(13) 0.0144(3) Uani 1 1 d . . . . .
O21 O 0.59887(14) 0.66422(13) 0.04873(10) 0.0241(3) Uani 1 1 d . . . . .
O22 O 0.36329(14) 0.67175(13) 0.07118(10) 0.0235(3) Uani 1 1 d . . . . .
O23 O 0.49374(13) 0.51238(11) 0.14302(9) 0.0189(3) Uani 1 1 d . . . . .
S2 S 0.48665(4) 0.63598(4) 0.11016(3) 0.01485(10) Uani 1 1 d . . . . .
K1 K 0.24805(4) 0.54177(4) -0.04751(3) 0.01961(9) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                             MOLECULAR GEOMETRY                             #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O3 2.1681(13) . ?
Cu1 O23 2.1767(13) . ?
Cu1 P2 2.2195(5) . ?
Cu1 P1 2.2278(5) . ?
Cu1 K1 4.0159(5) . ?
P1 C1 1.824(2) . ?
P1 C7 1.8267(19) . ?
P1 C13 1.8383(19) . ?
C1 C6 1.396(3) . ?
C1 C2 1.401(3) . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(4) . ?
C3 K1 3.391(2) 2_665 ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.378(3) . ?
C7 C12 1.386(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.398(3) . ?
C13 C18 1.409(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 S1 1.7882(19) . ?
S1 O2 1.4451(14) . ?
S1 O1 1.4507(15) . ?
S1 O3 1.4745(14) . ?
S1 K1 3.6943(6) . ?
O1 K1 2.6781(15) 2_565 ?
O3 K1 2.6073(13) . ?
P2 C27 1.8238(19) . ?
P2 C21 1.8323(19) . ?
P2 C33 1.8414(19) . ?
C21 C26 1.384(3) . ?
C21 C22 1.393(3) . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.386(3) . ?
C27 C28 1.395(3) . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.397(3) . ?
C33 C38 1.410(3) . ?
C34 C35 1.387(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(3) . ?
C37 H37 0.9500 . ?
C38 S2 1.7918(19) . ?
O21 S2 1.4476(14) . ?
O21 K1 2.7846(16) 2_665 ?
O22 S2 1.4547(15) . ?
O22 K1 2.6783(15) . ?
O23 S2 1.4760(14) . ?
O23 K1 2.9700(14) 2_665 ?
S2 K1 3.4370(6) 2_665 ?
S2 K1 3.6699(6) . ?

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
O3 Cu1 O23 104.12(5) . . ?
O3 Cu1 P2 109.63(4) . . ?
O23 Cu1 P2 94.69(4) . . ?
O3 Cu1 P1 94.50(4) . . ?
O23 Cu1 P1 110.62(4) . . ?
P2 Cu1 P1 139.632(19) . . ?
O3 Cu1 K1 36.32(3) . . ?
O23 Cu1 K1 68.52(4) . . ?
P2 Cu1 K1 104.981(15) . . ?
P1 Cu1 K1 113.254(15) . . ?
C1 P1 C7 105.21(9) . . ?
C1 P1 C13 103.95(9) . . ?
C7 P1 C13 103.11(8) . . ?
C1 P1 Cu1 110.89(6) . . ?
C7 P1 Cu1 118.65(6) . . ?
C13 P1 Cu1 113.65(6) . . ?
C6 C1 C2 119.27(19) . . ?
C6 C1 P1 121.46(16) . . ?
C2 C1 P1 118.63(15) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 K1 122.50(15) . 2_665 ?
C2 C3 K1 85.99(13) . 2_665 ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
K1 C3 H3 62.1 2_665 . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 117.99(19) . . ?
C8 C7 P1 118.94(15) . . ?
C12 C7 P1 123.05(16) . . ?
C7 C8 C9 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.6(2) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C18 118.13(17) . . ?
C14 C13 P1 120.78(15) . . ?
C18 C13 P1 121.08(14) . . ?
C15 C14 C13 121.24(19) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 119.65(19) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.31(19) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.96(19) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.70(17) . . ?
C17 C18 S1 117.84(15) . . ?
C13 C18 S1 121.45(14) . . ?
O2 S1 O1 114.64(10) . . ?
O2 S1 O3 112.00(8) . . ?
O1 S1 O3 111.67(9) . . ?
O2 S1 C18 105.39(9) . . ?
O1 S1 C18 106.24(9) . . ?
O3 S1 C18 106.15(8) . . ?
O2 S1 K1 143.79(7) . . ?
O1 S1 K1 82.42(7) . . ?
O3 S1 K1 34.08(5) . . ?
C18 S1 K1 99.25(6) . . ?
S1 O1 K1 144.23(10) . 2_565 ?
S1 O3 Cu1 115.25(7) . . ?
S1 O3 K1 127.45(7) . . ?
Cu1 O3 K1 114.17(5) . . ?
C27 P2 C21 103.17(9) . . ?
C27 P2 C33 102.27(9) . . ?
C21 P2 C33 102.10(9) . . ?
C27 P2 Cu1 114.50(6) . . ?
C21 P2 Cu1 118.83(6) . . ?
C33 P2 Cu1 113.88(6) . . ?
C26 C21 C22 118.87(18) . . ?
C26 C21 P2 123.13(16) . . ?
C22 C21 P2 118.00(15) . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 119.7(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.8(2) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C32 C27 C28 119.15(18) . . ?
C32 C27 P2 123.02(15) . . ?
C28 C27 P2 117.83(15) . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.9(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.6(2) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C38 117.94(17) . . ?
C34 C33 P2 119.96(14) . . ?
C38 C33 P2 122.01(14) . . ?
C35 C34 C33 121.27(19) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.38(19) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 120.23(17) . . ?
C37 C38 S2 116.39(14) . . ?
C33 C38 S2 123.34(14) . . ?
S2 O21 K1 104.10(7) . 2_665 ?
S2 O22 K1 122.43(8) . . ?
S2 O23 Cu1 117.61(8) . . ?
S2 O23 K1 95.33(6) . 2_665 ?
Cu1 O23 K1 146.76(6) . 2_665 ?
O21 S2 O22 114.65(9) . . ?
O21 S2 O23 111.09(8) . . ?
O22 S2 O23 112.51(9) . . ?
O21 S2 C38 105.53(9) . . ?
O22 S2 C38 105.51(8) . . ?
O23 S2 C38 106.81(8) . . ?
O21 S2 K1 51.79(6) . 2_665 ?
O22 S2 K1 137.13(6) . 2_665 ?
O23 S2 K1 59.36(5) . 2_665 ?
C38 S2 K1 117.21(6) . 2_665 ?
O21 S2 K1 105.94(7) . . ?
O22 S2 K1 38.02(6) . . ?
O23 S2 K1 83.72(6) . . ?
C38 S2 K1 140.17(6) . . ?
K1 S2 K1 101.372(14) 2_665 . ?
O3 K1 O1 95.05(5) . 2_565 ?
O3 K1 O22 79.82(4) . . ?
O1 K1 O22 106.48(5) 2_565 . ?
O3 K1 O21 75.98(4) . 2_665 ?
O1 K1 O21 146.45(5) 2_565 2_665 ?
O22 K1 O21 103.64(5) . 2_665 ?
O3 K1 O23 119.23(4) . 2_665 ?
O1 K1 O23 144.84(5) 2_565 2_665 ?
O22 K1 O23 88.30(4) . 2_665 ?
O21 K1 O23 49.41(4) 2_665 2_665 ?
O3 K1 C3 144.49(6) . 2_665 ?
O1 K1 C3 69.05(5) 2_565 2_665 ?
O22 K1 C3 75.11(6) . 2_665 ?
O21 K1 C3 134.17(5) 2_665 2_665 ?
O23 K1 C3 84.98(5) 2_665 2_665 ?
O3 K1 S2 97.57(3) . 2_665 ?
O1 K1 S2 154.65(4) 2_565 2_665 ?
O22 K1 S2 97.35(3) . 2_665 ?
O21 K1 S2 24.11(3) 2_665 2_665 ?
O23 K1 S2 25.32(3) 2_665 2_665 ?
C3 K1 S2 110.13(4) 2_665 2_665 ?
O3 K1 S2 76.96(3) . . ?
O1 K1 S2 125.80(4) 2_565 . ?
O22 K1 S2 19.55(3) . . ?
O21 K1 S2 84.23(3) 2_665 . ?
O23 K1 S2 73.59(3) 2_665 . ?
C3 K1 S2 86.94(5) 2_665 . ?
S2 K1 S2 78.628(14) 2_665 . ?
O3 K1 S1 18.47(3) . . ?
O1 K1 S1 87.18(4) 2_565 . ?
O22 K1 S1 98.07(3) . . ?
O21 K1 S1 74.19(3) 2_665 . ?
O23 K1 S1 122.88(3) 2_665 . ?
C3 K1 S1 151.53(4) 2_665 . ?
S2 K1 S1 98.074(14) 2_665 . ?
S2 K1 S1 95.118(13) . . ?
O3 K1 Cu1 29.51(3) . . ?
O1 K1 Cu1 115.44(4) 2_565 . ?
O22 K1 Cu1 55.03(3) . . ?
O21 K1 Cu1 71.36(3) 2_665 . ?
O23 K1 Cu1 99.27(3) 2_665 . ?
C3 K1 Cu1 129.59(5) 2_665 . ?
S2 K1 Cu1 85.202(12) 2_665 . ?
S2 K1 Cu1 48.056(9) . . ?
S1 K1 Cu1 47.166(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 P1 C1 C6 -27.35(18) . . . . ?
C13 P1 C1 C6 -135.39(16) . . . . ?
Cu1 P1 C1 C6 102.11(16) . . . . ?
C7 P1 C1 C2 161.91(15) . . . . ?
C13 P1 C1 C2 53.87(17) . . . . ?
Cu1 P1 C1 C2 -68.62(16) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
P1 C1 C2 C3 171.98(16) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C1 C2 C3 K1 -126.83(18) . . . 2_665 ?
C2 C3 C4 C5 0.4(3) . . . . ?
K1 C3 C4 C5 106.3(2) 2_665 . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
P1 C1 C6 C5 -170.72(16) . . . . ?
C1 P1 C7 C8 104.90(18) . . . . ?
C13 P1 C7 C8 -146.45(18) . . . . ?
Cu1 P1 C7 C8 -19.8(2) . . . . ?
C1 P1 C7 C12 -77.1(2) . . . . ?
C13 P1 C7 C12 31.6(2) . . . . ?
Cu1 P1 C7 C12 158.2(2) . . . . ?
C12 C7 C8 C9 2.2(4) . . . . ?
P1 C7 C8 C9 -179.70(19) . . . . ?
C7 C8 C9 C10 -2.5(4) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
P1 C7 C12 C11 -178.4(3) . . . . ?
C10 C11 C12 C7 -1.3(5) . . . . ?
C1 P1 C13 C14 25.18(17) . . . . ?
C7 P1 C13 C14 -84.41(16) . . . . ?
Cu1 P1 C13 C14 145.84(14) . . . . ?
C1 P1 C13 C18 -155.94(15) . . . . ?
C7 P1 C13 C18 94.47(16) . . . . ?
Cu1 P1 C13 C18 -35.28(16) . . . . ?
C18 C13 C14 C15 -0.6(3) . . . . ?
P1 C13 C14 C15 178.35(16) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C13 0.0(3) . . . . ?
C16 C17 C18 S1 -178.64(16) . . . . ?
C14 C13 C18 C17 0.3(3) . . . . ?
P1 C13 C18 C17 -178.61(15) . . . . ?
C14 C13 C18 S1 178.91(14) . . . . ?
P1 C13 C18 S1 0.0(2) . . . . ?
C17 C18 S1 O2 120.11(16) . . . . ?
C13 C18 S1 O2 -58.55(17) . . . . ?
C17 C18 S1 O1 -1.93(18) . . . . ?
C13 C18 S1 O1 179.41(15) . . . . ?
C17 C18 S1 O3 -120.93(15) . . . . ?
C13 C18 S1 O3 60.41(16) . . . . ?
C17 C18 S1 K1 -86.67(15) . . . . ?
C13 C18 S1 K1 94.67(14) . . . . ?
O2 S1 O1 K1 40.93(19) . . . 2_565 ?
O3 S1 O1 K1 -87.80(17) . . . 2_565 ?
C18 S1 O1 K1 156.89(15) . . . 2_565 ?
K1 S1 O1 K1 -105.63(15) . . . 2_565 ?
O2 S1 O3 Cu1 38.42(11) . . . . ?
O1 S1 O3 Cu1 168.54(8) . . . . ?
C18 S1 O3 Cu1 -76.10(9) . . . . ?
K1 S1 O3 Cu1 -158.66(14) . . . . ?
O2 S1 O3 K1 -162.92(9) . . . . ?
O1 S1 O3 K1 -32.80(12) . . . . ?
C18 S1 O3 K1 82.56(10) . . . . ?
C27 P2 C21 C26 1.3(2) . . . . ?
C33 P2 C21 C26 107.20(19) . . . . ?
Cu1 P2 C21 C26 -126.61(17) . . . . ?
C27 P2 C21 C22 -179.47(17) . . . . ?
C33 P2 C21 C22 -73.61(18) . . . . ?
Cu1 P2 C21 C22 52.58(18) . . . . ?
C26 C21 C22 C23 -1.7(3) . . . . ?
P2 C21 C22 C23 179.07(19) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C22 C21 C26 C25 0.8(3) . . . . ?
P2 C21 C26 C25 179.97(19) . . . . ?
C24 C25 C26 C21 0.7(4) . . . . ?
C21 P2 C27 C32 98.86(18) . . . . ?
C33 P2 C27 C32 -6.87(19) . . . . ?
Cu1 P2 C27 C32 -130.53(17) . . . . ?
C21 P2 C27 C28 -80.36(17) . . . . ?
C33 P2 C27 C28 173.91(15) . . . . ?
Cu1 P2 C27 C28 50.25(16) . . . . ?
C32 C27 C28 C29 -2.6(3) . . . . ?
P2 C27 C28 C29 176.68(17) . . . . ?
C27 C28 C29 C30 1.5(3) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C28 C27 C32 C31 2.0(3) . . . . ?
P2 C27 C32 C31 -177.18(19) . . . . ?
C30 C31 C32 C27 -0.4(4) . . . . ?
C27 P2 C33 C34 86.45(17) . . . . ?
C21 P2 C33 C34 -20.11(18) . . . . ?
Cu1 P2 C33 C34 -149.47(14) . . . . ?
C27 P2 C33 C38 -89.88(16) . . . . ?
C21 P2 C33 C38 163.56(15) . . . . ?
Cu1 P2 C33 C38 34.20(17) . . . . ?
C38 C33 C34 C35 2.4(3) . . . . ?
P2 C33 C34 C35 -174.08(18) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C35 C36 C37 -1.4(4) . . . . ?
C35 C36 C37 C38 0.8(3) . . . . ?
C36 C37 C38 C33 1.5(3) . . . . ?
C36 C37 C38 S2 179.33(16) . . . . ?
C34 C33 C38 C37 -3.0(3) . . . . ?
P2 C33 C38 C37 173.37(15) . . . . ?
C34 C33 C38 S2 179.31(15) . . . . ?
P2 C33 C38 S2 -4.3(2) . . . . ?
K1 O21 S2 O22 -131.69(8) 2_665 . . . ?
K1 O21 S2 O23 -2.74(10) 2_665 . . . ?
K1 O21 S2 C38 112.66(8) 2_665 . . . ?
K1 O21 S2 K1 -92.07(5) 2_665 . . . ?
K1 O22 S2 O21 84.47(11) . . . . ?
K1 O22 S2 O23 -43.76(11) . . . . ?
K1 O22 S2 C38 -159.86(8) . . . . ?
K1 O22 S2 K1 24.87(14) . . . 2_665 ?
Cu1 O23 S2 O21 -172.83(8) . . . . ?
K1 O23 S2 O21 2.50(9) 2_665 . . . ?
Cu1 O23 S2 O22 -42.75(11) . . . . ?
K1 O23 S2 O22 132.58(7) 2_665 . . . ?
Cu1 O23 S2 C38 72.57(10) . . . . ?
K1 O23 S2 C38 -112.10(7) 2_665 . . . ?
Cu1 O23 S2 K1 -175.33(10) . . . 2_665 ?
Cu1 O23 S2 K1 -68.13(7) . . . . ?
K1 O23 S2 K1 107.20(4) 2_665 . . . ?
C37 C38 S2 O21 11.49(17) . . . . ?
C33 C38 S2 O21 -170.76(15) . . . . ?
C37 C38 S2 O22 -110.27(15) . . . . ?
C33 C38 S2 O22 67.47(17) . . . . ?
C37 C38 S2 O23 129.79(15) . . . . ?
C33 C38 S2 O23 -52.46(17) . . . . ?
C37 C38 S2 K1 66.11(16) . . . 2_665 ?
C33 C38 S2 K1 -116.14(14) . . . 2_665 ?
C37 C38 S2 K1 -129.61(13) . . . . ?
C33 C38 S2 K1 48.1(2) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR MACUKI2                                              #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MA93
_database_code_depnum_ccdc_archive 'CCDC 1857827'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H26 Cu O5 P S'
_chemical_formula_sum            'C19 H26 Cu O5 P S'
_chemical_formula_weight         460.97
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7847(4)
_cell_length_b                   9.0047(3)
_cell_length_c                   20.0552(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.7230(10)
_cell_angle_gamma                90
_cell_volume                     2108.91(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.56
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             960
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.928

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0277
_diffrn_reflns_av_uneti/neti     0.0262
_diffrn_reflns_number            16976
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.955
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             4806
_reflns_number_gt                4339
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²+1.1427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4806
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.123

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file .............................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43751(2) 0.31743(2) 0.66480(2) 0.01396(9) Uani 1 1 d . . . . .
P1 P 0.27350(3) 0.39713(4) 0.61643(2) 0.00903(11) Uani 1 1 d . . . . .
O1 O 0.58539(11) 0.43180(15) 0.69969(8) 0.0269(3) Uani 1 1 d . . . . .
C2 C 0.69898(16) 0.3879(2) 0.69130(12) 0.0271(4) Uani 1 1 d . . . . .
H2A H 0.7134 0.2873 0.7090 0.041 Uiso 1 1 calc R U . . .
H2B H 0.7540 0.4568 0.7158 0.041 Uiso 1 1 calc R U . . .
H2C H 0.7076 0.3896 0.6434 0.041 Uiso 1 1 calc R U . . .
O11 O 0.52594(12) 0.12304(14) 0.64589(7) 0.0210(3) Uani 1 1 d . . . . .
C12 C 0.55128(17) 0.0721(3) 0.58216(10) 0.0273(4) Uani 1 1 d . . . . .
H12A H 0.4808 0.0374 0.5552 0.041 Uiso 1 1 calc R U . . .
H12B H 0.6064 -0.0098 0.5889 0.041 Uiso 1 1 calc R U . . .
H12C H 0.5841 0.1537 0.5587 0.041 Uiso 1 1 calc R U . . .
C21 C 0.25427(14) 0.36272(19) 0.52303(8) 0.0127(3) Uani 1 1 d . . . . .
C22 C 0.24525(17) 0.19462(19) 0.51036(10) 0.0181(4) Uani 1 1 d . . . . .
H22A H 0.1690 0.1600 0.5176 0.027 Uiso 1 1 calc R U . . .
H22B H 0.3035 0.1432 0.5415 0.027 Uiso 1 1 calc R U . . .
H22C H 0.2575 0.1734 0.4639 0.027 Uiso 1 1 calc R U . . .
C23 C 0.36718(15) 0.4191(2) 0.50078(9) 0.0203(4) Uani 1 1 d . . . . .
H23A H 0.4319 0.3660 0.5258 0.030 Uiso 1 1 calc R U . . .
H23B H 0.3752 0.5258 0.5099 0.030 Uiso 1 1 calc R U . . .
H23C H 0.3660 0.4013 0.4525 0.030 Uiso 1 1 calc R U . . .
C24 C 0.15635(15) 0.4455(2) 0.48053(9) 0.0193(4) Uani 1 1 d . . . . .
H24A H 0.1597 0.4266 0.4327 0.029 Uiso 1 1 calc R U . . .
H24B H 0.1639 0.5523 0.4894 0.029 Uiso 1 1 calc R U . . .
H24C H 0.0828 0.4106 0.4923 0.029 Uiso 1 1 calc R U . . .
C25 C 0.24137(14) 0.59414(18) 0.62379(8) 0.0128(3) Uani 1 1 d . . . . .
C26 C 0.12937(16) 0.6467(2) 0.62056(9) 0.0188(4) Uani 1 1 d . . . . .
H26 H 0.0672 0.5787 0.6156 0.023 Uiso 1 1 calc R U . . .
C27 C 0.10824(19) 0.7985(2) 0.62457(11) 0.0263(4) Uani 1 1 d . . . . .
H27 H 0.0319 0.8340 0.6221 0.032 Uiso 1 1 calc R U . . .
C28 C 0.1982(2) 0.8968(2) 0.63213(11) 0.0297(5) Uani 1 1 d . . . . .
H28 H 0.1835 1.0002 0.6346 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3100(2) 0.8467(2) 0.63627(12) 0.0314(5) Uani 1 1 d . . . . .
H29 H 0.3716 0.9156 0.6419 0.038 Uiso 1 1 calc R U . . .
C30 C 0.33189(17) 0.6951(2) 0.63213(11) 0.0209(4) Uani 1 1 d . . . . .
H30 H 0.4086 0.6605 0.6350 0.025 Uiso 1 1 calc R U . . .
C31 C 0.15627(14) 0.30661(16) 0.65341(9) 0.0106(3) Uani 1 1 d . . . . .
C32 C 0.05453(14) 0.26347(18) 0.61377(9) 0.0132(3) Uani 1 1 d . . . . .
H32 H 0.0438 0.2892 0.5674 0.016 Uiso 1 1 calc R U . . .
C33 C -0.03196(15) 0.18396(18) 0.63969(10) 0.0172(4) Uani 1 1 d . . . . .
C34 C -0.01822(16) 0.1529(2) 0.70791(11) 0.0218(4) Uani 1 1 d . . . . .
H34 H -0.0767 0.1013 0.7267 0.026 Uiso 1 1 calc R U . . .
C35 C 0.08034(16) 0.1966(2) 0.74896(10) 0.0193(4) Uani 1 1 d . . . . .
H35 H 0.0881 0.1759 0.7958 0.023 Uiso 1 1 calc R U . . .
C36 C 0.16810(14) 0.27037(18) 0.72248(8) 0.0126(3) Uani 1 1 d . . . . .
C37 C -0.13607(16) 0.1328(2) 0.59295(11) 0.0267(4) Uani 1 1 d . . . . .
H37A H -0.1769 0.0571 0.6155 0.040 Uiso 1 1 calc R U . . .
H37B H -0.1119 0.0907 0.5521 0.040 Uiso 1 1 calc R U . . .
H37C H -0.1869 0.2176 0.5809 0.040 Uiso 1 1 calc R U . . .
S1 S 0.29299(4) 0.31392(4) 0.78051(2) 0.01394(11) Uani 1 1 d . . . . .
O38 O 0.31208(12) 0.47249(14) 0.77234(7) 0.0203(3) Uani 1 1 d . . . . .
O39 O 0.26726(13) 0.27153(17) 0.84635(7) 0.0242(3) Uani 1 1 d . . . . .
O40 O 0.38745(11) 0.22465(14) 0.75966(6) 0.0169(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.0639(13) . ?
Cu1 O11 2.0975(13) . ?
Cu1 P1 2.1652(4) . ?
Cu1 O40 2.2286(13) . ?
P1 C25 1.8241(16) . ?
P1 C31 1.8435(17) . ?
P1 C21 1.8822(17) . ?
O1 C2 1.427(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O11 C12 1.427(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C24 1.533(2) . ?
C21 C22 1.536(2) . ?
C21 C23 1.545(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.394(2) . ?
C25 C26 1.396(2) . ?
C26 C27 1.394(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.402(2) . ?
C31 C36 1.412(2) . ?
C32 C33 1.402(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 C37 1.512(3) . ?
C34 C35 1.387(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(2) . ?
C35 H35 0.9500 . ?
C36 S1 1.7928(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
S1 O39 1.4452(14) . ?
S1 O38 1.4582(13) . ?
S1 O40 1.4782(13) . ?

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
O1 Cu1 O11 93.46(5) . . ?
O1 Cu1 P1 130.45(4) . . ?
O11 Cu1 P1 129.12(4) . . ?
O1 Cu1 O40 101.89(6) . . ?
O11 Cu1 O40 92.09(5) . . ?
P1 Cu1 O40 100.60(3) . . ?
C25 P1 C31 102.86(7) . . ?
C25 P1 C21 104.01(8) . . ?
C31 P1 C21 109.34(7) . . ?
C25 P1 Cu1 117.95(6) . . ?
C31 P1 Cu1 110.20(5) . . ?
C21 P1 Cu1 111.85(5) . . ?
C2 O1 Cu1 125.78(12) . . ?
O1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C12 O11 Cu1 126.81(12) . . ?
O11 C12 H12A 109.5 . . ?
O11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C21 C22 110.93(14) . . ?
C24 C21 C23 107.03(14) . . ?
C22 C21 C23 108.61(15) . . ?
C24 C21 P1 117.02(12) . . ?
C22 C21 P1 108.86(12) . . ?
C23 C21 P1 103.90(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 119.20(16) . . ?
C30 C25 P1 118.68(13) . . ?
C26 C25 P1 122.12(13) . . ?
C27 C26 C25 120.36(18) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 119.79(19) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.76(18) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 119.8(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 120.05(19) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 C31 C36 117.18(15) . . ?
C32 C31 P1 121.64(13) . . ?
C36 C31 P1 121.09(13) . . ?
C31 C32 C33 122.72(16) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C34 C33 C32 118.39(17) . . ?
C34 C33 C37 121.90(17) . . ?
C32 C33 C37 119.70(18) . . ?
C33 C34 C35 120.43(17) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 120.95(18) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 120.25(16) . . ?
C35 C36 S1 116.33(14) . . ?
C31 C36 S1 123.42(13) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O39 S1 O38 114.57(8) . . ?
O39 S1 O40 111.92(8) . . ?
O38 S1 O40 111.54(8) . . ?
O39 S1 C36 106.30(8) . . ?
O38 S1 C36 105.47(8) . . ?
O40 S1 C36 106.33(8) . . ?
S1 O40 Cu1 109.48(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 P1 C21 C24 -37.36(14) . . . . ?
C31 P1 C21 C24 71.95(14) . . . . ?
Cu1 P1 C21 C24 -165.71(11) . . . . ?
C25 P1 C21 C22 -164.08(12) . . . . ?
C31 P1 C21 C22 -54.77(13) . . . . ?
Cu1 P1 C21 C22 67.57(12) . . . . ?
C25 P1 C21 C23 80.33(12) . . . . ?
C31 P1 C21 C23 -170.36(11) . . . . ?
Cu1 P1 C21 C23 -48.02(12) . . . . ?
C31 P1 C25 C30 149.35(15) . . . . ?
C21 P1 C25 C30 -96.63(15) . . . . ?
Cu1 P1 C25 C30 27.88(17) . . . . ?
C31 P1 C25 C26 -31.41(17) . . . . ?
C21 P1 C25 C26 82.60(16) . . . . ?
Cu1 P1 C25 C26 -152.88(13) . . . . ?
C30 C25 C26 C27 1.0(3) . . . . ?
P1 C25 C26 C27 -178.25(15) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C28 C29 C30 C25 0.0(3) . . . . ?
C26 C25 C30 C29 -0.8(3) . . . . ?
P1 C25 C30 C29 178.44(17) . . . . ?
C25 P1 C31 C32 91.91(14) . . . . ?
C21 P1 C31 C32 -18.17(15) . . . . ?
Cu1 P1 C31 C32 -141.49(12) . . . . ?
C25 P1 C31 C36 -91.70(14) . . . . ?
C21 P1 C31 C36 158.22(13) . . . . ?
Cu1 P1 C31 C36 34.90(14) . . . . ?
C36 C31 C32 C33 -1.8(2) . . . . ?
P1 C31 C32 C33 174.75(13) . . . . ?
C31 C32 C33 C34 3.0(3) . . . . ?
C31 C32 C33 C37 -176.15(16) . . . . ?
C32 C33 C34 C35 -1.6(3) . . . . ?
C37 C33 C34 C35 177.57(18) . . . . ?
C33 C34 C35 C36 -1.0(3) . . . . ?
C34 C35 C36 C31 2.2(3) . . . . ?
C34 C35 C36 S1 -177.60(15) . . . . ?
C32 C31 C36 C35 -0.9(2) . . . . ?
P1 C31 C36 C35 -177.40(13) . . . . ?
C32 C31 C36 S1 178.97(12) . . . . ?
P1 C31 C36 S1 2.4(2) . . . . ?
C35 C36 S1 O39 -5.41(16) . . . . ?
C31 C36 S1 O39 174.76(14) . . . . ?
C35 C36 S1 O38 -127.45(14) . . . . ?
C31 C36 S1 O38 52.72(16) . . . . ?
C35 C36 S1 O40 113.99(14) . . . . ?
C31 C36 S1 O40 -65.84(15) . . . . ?
O39 S1 O40 Cu1 -172.20(7) . . . . ?
O38 S1 O40 Cu1 -42.36(9) . . . . ?
C36 S1 O40 Cu1 72.13(8) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR MA93                                                 #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MACU1ACN
_database_code_depnum_ccdc_archive 'CCDC 1857809'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H26 Cu N4 O3 P S'
_chemical_formula_sum            'C26 H26 Cu N4 O3 P S'
_chemical_formula_weight         569.08
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.509(2)
_cell_length_b                   8.8665(12)
_cell_length_c                   19.163(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.257(4)
_cell_angle_gamma                90
_cell_volume                     2692.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9734
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.47
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.590
_exptl_crystal_size_min          0.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1176
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.855

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0466
_diffrn_reflns_av_uneti/neti     0.0429
_diffrn_reflns_number            31421
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.992
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             6180
_reflns_number_gt                5297
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+2.1854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6180
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.068



# ............... End of .RES file .............................................

#
# .HKL SHELXL file: MACu1ACN.hkl
#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.22103(2) 0.24839(2) 0.57895(2) 0.01862(7) Uani 1 1 d . . . . .
P1 P 0.33334(3) 0.15723(5) 0.55266(2) 0.01274(9) Uani 1 1 d . . . . .
S1 S 0.23685(3) -0.08059(5) 0.63544(2) 0.01681(10) Uani 1 1 d . . . . .
O1 O 0.30662(8) -0.00766(15) 0.68706(7) 0.0221(3) Uani 1 1 d . . . . .
O2 O 0.20564(9) -0.21474(16) 0.66271(8) 0.0273(3) Uani 1 1 d . . . . .
O3 O 0.16816(8) 0.02572(15) 0.60212(7) 0.0216(3) Uani 1 1 d . . . . .
N1 N 0.21552(10) 0.37372(19) 0.66383(9) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.11582(11) 0.3083(2) 0.50344(9) 0.0280(4) Uani 1 1 d . . . . .
C1 C 0.35963(11) 0.24259(18) 0.47472(9) 0.0151(3) Uani 1 1 d . . . . .
C2 C 0.29448(12) 0.2621(2) 0.41034(10) 0.0197(4) Uani 1 1 d . . . . .
H2 H 0.2387 0.2316 0.4082 0.024 Uiso 1 1 calc R U . . .
C3 C 0.31135(13) 0.3260(2) 0.34973(10) 0.0241(4) Uani 1 1 d . . . . .
H3 H 0.2672 0.3367 0.3059 0.029 Uiso 1 1 calc R U . . .
C4 C 0.39236(14) 0.3743(2) 0.35265(11) 0.0269(4) Uani 1 1 d . . . . .
H4 H 0.4036 0.4178 0.3110 0.032 Uiso 1 1 calc R U . . .
C5 C 0.45644(14) 0.3585(2) 0.41649(11) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.5117 0.3929 0.4190 0.033 Uiso 1 1 calc R U . . .
C6 C 0.44029(12) 0.2922(2) 0.47732(10) 0.0208(4) Uani 1 1 d . . . . .
H6 H 0.4848 0.2809 0.5208 0.025 Uiso 1 1 calc R U . . .
C11 C 0.43391(11) 0.15548(19) 0.62279(9) 0.0142(3) Uani 1 1 d . . . . .
C12 C 0.45370(12) 0.2774(2) 0.67061(10) 0.0211(4) Uani 1 1 d . . . . .
H12 H 0.4144 0.3573 0.6668 0.025 Uiso 1 1 calc R U . . .
C13 C 0.53077(13) 0.2825(2) 0.72391(11) 0.0254(4) Uani 1 1 d . . . . .
H13 H 0.5445 0.3670 0.7555 0.030 Uiso 1 1 calc R U . . .
C14 C 0.58765(12) 0.1641(2) 0.73100(10) 0.0243(4) Uani 1 1 d . . . . .
H14 H 0.6401 0.1674 0.7676 0.029 Uiso 1 1 calc R U . . .
C15 C 0.56790(12) 0.0413(2) 0.68466(10) 0.0226(4) Uani 1 1 d . . . . .
H15 H 0.6064 -0.0403 0.6900 0.027 Uiso 1 1 calc R U . . .
C16 C 0.49150(11) 0.0374(2) 0.63010(9) 0.0177(3) Uani 1 1 d . . . . .
H16 H 0.4787 -0.0461 0.5978 0.021 Uiso 1 1 calc R U . . .
C21 C 0.31644(10) -0.04252(18) 0.52552(9) 0.0141(3) Uani 1 1 d . . . . .
C22 C 0.34294(11) -0.0989(2) 0.46750(9) 0.0187(4) Uani 1 1 d . . . . .
H22 H 0.3703 -0.0333 0.4421 0.022 Uiso 1 1 calc R U . . .
C23 C 0.33018(13) -0.2494(2) 0.44610(11) 0.0246(4) Uani 1 1 d . . . . .
H23 H 0.3481 -0.2852 0.4061 0.029 Uiso 1 1 calc R U . . .
C24 C 0.29132(13) -0.3466(2) 0.48329(11) 0.0275(4) Uani 1 1 d . . . . .
H24 H 0.2830 -0.4494 0.4692 0.033 Uiso 1 1 calc R U . . .
C25 C 0.26446(13) -0.2933(2) 0.54128(11) 0.0239(4) Uani 1 1 d . . . . .
H25 H 0.2381 -0.3602 0.5670 0.029 Uiso 1 1 calc R U . . .
C26 C 0.27597(11) -0.14233(19) 0.56200(9) 0.0162(3) Uani 1 1 d . . . . .
C31 C 0.20515(12) 0.4447(2) 0.70991(10) 0.0223(4) Uani 1 1 d . . . . .
C32 C 0.19105(16) 0.5359(2) 0.76879(11) 0.0318(5) Uani 1 1 d . . . . .
H32A H 0.1995 0.6426 0.7595 0.048 Uiso 1 1 calc R U . . .
H32B H 0.2310 0.5057 0.8149 0.048 Uiso 1 1 calc R U . . .
H32C H 0.1332 0.5206 0.7715 0.048 Uiso 1 1 calc R U . . .
C33 C 0.05033(13) 0.3311(2) 0.46608(11) 0.0264(4) Uani 1 1 d . . . . .
C34 C -0.03458(14) 0.3589(3) 0.41992(13) 0.0412(6) Uani 1 1 d . . . . .
H34A H -0.0576 0.2658 0.3944 0.062 Uiso 1 1 calc R U . . .
H34B H -0.0329 0.4374 0.3843 0.062 Uiso 1 1 calc R U . . .
H34C H -0.0705 0.3923 0.4499 0.062 Uiso 1 1 calc R U . . .
N51 N 0.07120(17) 0.2477(3) 0.30431(15) 0.0546(6) Uani 1 1 d . . . . .
C51 C 0.08544(15) 0.3617(3) 0.28400(13) 0.0384(5) Uani 1 1 d . . . . .
C52 C 0.1046(2) 0.5061(4) 0.25827(19) 0.0617(9) Uani 1 1 d . . . . .
H52A H 0.1500 0.5544 0.2958 0.093 Uiso 1 1 calc R U . . .
H52B H 0.0542 0.5701 0.2473 0.093 Uiso 1 1 calc R U . . .
H52C H 0.1228 0.4922 0.2142 0.093 Uiso 1 1 calc R U . . .
N61 N 0.0568(3) 0.6747(4) 0.3922(2) 0.0914(11) Uani 1 1 d . . . . .
C61 C 0.05593(19) 0.7976(3) 0.40659(14) 0.0464(6) Uani 1 1 d . . . . .
C62 C 0.05286(19) 0.9540(3) 0.42632(15) 0.0501(7) Uani 1 1 d . . . . .
H62A H -0.0051 0.9809 0.4251 0.075 Uiso 1 1 calc R U . . .
H62B H 0.0715 1.0173 0.3918 0.075 Uiso 1 1 calc R U . . .
H62C H 0.0901 0.9701 0.4754 0.075 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 1.9931(17) . ?
Cu1 N2 1.9963(17) . ?
Cu1 P1 2.2063(5) . ?
Cu1 O3 2.2525(14) . ?
P1 C11 1.8203(17) . ?
P1 C1 1.8316(18) . ?
P1 C21 1.8450(17) . ?
S1 O1 1.4442(13) . ?
S1 O2 1.4506(14) . ?
S1 O3 1.4753(13) . ?
S1 C26 1.7905(18) . ?
N1 C31 1.136(2) . ?
N2 C33 1.135(3) . ?
C1 C6 1.390(3) . ?
C1 C2 1.402(2) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C16 1.395(2) . ?
C11 C12 1.395(2) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.396(2) . ?
C21 C26 1.407(2) . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C31 C32 1.458(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.454(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N51 C51 1.131(3) . ?
C51 C52 1.439(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N61 C61 1.125(4) . ?
C61 C62 1.442(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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
N1 Cu1 N2 102.36(7) . . ?
N1 Cu1 P1 128.60(5) . . ?
N2 Cu1 P1 123.25(5) . . ?
N1 Cu1 O3 102.65(6) . . ?
N2 Cu1 O3 93.98(6) . . ?
P1 Cu1 O3 96.93(4) . . ?
C11 P1 C1 103.31(8) . . ?
C11 P1 C21 103.57(8) . . ?
C1 P1 C21 102.61(8) . . ?
C11 P1 Cu1 119.06(6) . . ?
C1 P1 Cu1 116.16(6) . . ?
C21 P1 Cu1 110.22(6) . . ?
O1 S1 O2 114.58(8) . . ?
O1 S1 O3 112.30(8) . . ?
O2 S1 O3 111.85(8) . . ?
O1 S1 C26 106.34(8) . . ?
O2 S1 C26 105.97(9) . . ?
O3 S1 C26 104.94(8) . . ?
S1 O3 Cu1 110.61(7) . . ?
C31 N1 Cu1 174.19(16) . . ?
C33 N2 Cu1 170.46(19) . . ?
C6 C1 C2 118.93(16) . . ?
C6 C1 P1 123.01(14) . . ?
C2 C1 P1 118.03(14) . . ?
C3 C2 C1 120.15(18) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.52(18) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.57(18) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.26(19) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.54(18) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C16 C11 C12 119.19(16) . . ?
C16 C11 P1 122.40(13) . . ?
C12 C11 P1 118.41(13) . . ?
C13 C12 C11 120.34(18) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.09(18) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.98(17) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.08(18) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.30(17) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C21 C26 117.96(16) . . ?
C22 C21 P1 120.77(13) . . ?
C26 C21 P1 121.27(13) . . ?
C23 C22 C21 121.42(17) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.83(18) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.87(18) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.36(18) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.55(16) . . ?
C25 C26 S1 117.84(14) . . ?
C21 C26 S1 121.61(13) . . ?
N1 C31 C32 179.5(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 178.3(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N51 C51 C52 179.3(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N61 C61 C62 178.1(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 O3 Cu1 39.35(9) . . . . ?
O2 S1 O3 Cu1 169.81(7) . . . . ?
C26 S1 O3 Cu1 -75.75(9) . . . . ?
C11 P1 C1 C6 -1.25(17) . . . . ?
C21 P1 C1 C6 -108.71(15) . . . . ?
Cu1 P1 C1 C6 130.99(14) . . . . ?
C11 P1 C1 C2 -179.45(13) . . . . ?
C21 P1 C1 C2 73.09(14) . . . . ?
Cu1 P1 C1 C2 -47.21(15) . . . . ?
C6 C1 C2 C3 1.9(3) . . . . ?
P1 C1 C2 C3 -179.83(14) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
P1 C1 C6 C5 -179.05(15) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C1 P1 C11 C16 -87.09(15) . . . . ?
C21 P1 C11 C16 19.65(16) . . . . ?
Cu1 P1 C11 C16 142.39(13) . . . . ?
C1 P1 C11 C12 92.72(15) . . . . ?
C21 P1 C11 C12 -160.54(14) . . . . ?
Cu1 P1 C11 C12 -37.80(16) . . . . ?
C16 C11 C12 C13 1.4(3) . . . . ?
P1 C11 C12 C13 -178.42(15) . . . . ?
C11 C12 C13 C14 -1.7(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
P1 C11 C16 C15 179.87(14) . . . . ?
C14 C15 C16 C11 -1.3(3) . . . . ?
C11 P1 C21 C22 -92.77(15) . . . . ?
C1 P1 C21 C22 14.49(16) . . . . ?
Cu1 P1 C21 C22 138.81(13) . . . . ?
C11 P1 C21 C26 87.78(15) . . . . ?
C1 P1 C21 C26 -164.96(14) . . . . ?
Cu1 P1 C21 C26 -40.63(15) . . . . ?
C26 C21 C22 C23 -0.2(3) . . . . ?
P1 C21 C22 C23 -179.64(14) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C21 -1.3(3) . . . . ?
C24 C25 C26 S1 178.13(15) . . . . ?
C22 C21 C26 C25 1.2(3) . . . . ?
P1 C21 C26 C25 -179.34(14) . . . . ?
C22 C21 C26 S1 -178.22(13) . . . . ?
P1 C21 C26 S1 1.2(2) . . . . ?
O1 S1 C26 C25 127.16(15) . . . . ?
O2 S1 C26 C25 4.84(17) . . . . ?
O3 S1 C26 C25 -113.66(15) . . . . ?
O1 S1 C26 C21 -53.40(16) . . . . ?
O2 S1 C26 C21 -175.73(14) . . . . ?
O3 S1 C26 C21 65.78(16) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR MACU1ACN                                             #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MACUO6
_database_code_depnum_ccdc_archive 'CCDC 1857812'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H42 Cu2 N2 O6 P2 S2'
_chemical_formula_sum            'C36 H42 Cu2 N2 O6 P2 S2'
_chemical_formula_weight         851.85
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      Triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3918(7)
_cell_length_b                   9.9958(7)
_cell_length_c                   12.8416(10)
_cell_angle_alpha                109.783(2)
_cell_angle_beta                 108.389(2)
_cell_angle_gamma                93.792(2)
_cell_volume                     943.65(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.50
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             440
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_T_max  0.849

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0280
_diffrn_reflns_av_uneti/neti     0.0222
_diffrn_reflns_number            19492
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.073
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             4317
_reflns_number_gt                4128
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.5991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4317
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.175



# End of res file ...............................................................

#
# .hkl SHELXL file: MACuO6.hkl
#
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.57981(3) 0.98171(2) 0.63035(2) 0.01697(8) Uani 1 1 d . . . . .
P1 P 0.46502(5) 0.84312(4) 0.23058(4) 0.01329(10) Uani 1 1 d . . . . .
N1 N 0.7236(2) 0.83816(17) 0.61387(14) 0.0214(3) Uani 1 1 d . . . . .
S1 S 0.26279(5) 0.74253(4) 0.38804(4) 0.01622(10) Uani 1 1 d . . . . .
O1 O 0.35877(16) 0.89052(13) 0.46903(11) 0.0169(2) Uani 1 1 d . . . . .
O2 O 0.2038(2) 0.66666(16) 0.45107(15) 0.0314(3) Uani 1 1 d . . . . .
O3 O 0.13432(17) 0.74479(15) 0.28308(13) 0.0260(3) Uani 1 1 d . . . . .
C1 C 0.8185(2) 0.76437(19) 0.59901(17) 0.0209(4) Uani 1 1 d . . . . .
C2 C 0.9410(3) 0.6710(2) 0.5806(2) 0.0337(5) Uani 1 1 d . . . . .
H2A H 0.9703 0.6735 0.5131 0.051 Uiso 1 1 calc R U . . .
H2B H 0.8906 0.5714 0.5643 0.051 Uiso 1 1 calc R U . . .
H2C H 1.0447 0.7051 0.6520 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4138(2) 0.64533(18) 0.33777(15) 0.0152(3) Uani 1 1 d . . . . .
C4 C 0.4391(2) 0.52375(19) 0.36569(16) 0.0206(4) Uani 1 1 d . . . . .
H4 H 0.3808 0.4997 0.4114 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5481(3) 0.4368(2) 0.32779(19) 0.0280(4) Uani 1 1 d . . . . .
H5 H 0.5637 0.3534 0.3468 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6333(3) 0.4730(2) 0.2624(2) 0.0326(5) Uani 1 1 d . . . . .
H6 H 0.7085 0.4145 0.2362 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6094(3) 0.5950(2) 0.23452(19) 0.0275(4) Uani 1 1 d . . . . .
H7 H 0.6697 0.6186 0.1897 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4995(2) 0.68417(18) 0.27050(15) 0.0169(3) Uani 1 1 d . . . . .
C9 C 0.2845(2) 0.76685(19) 0.08995(15) 0.0177(3) Uani 1 1 d . . . . .
C10 C 0.2376(3) 0.6187(2) 0.02046(17) 0.0262(4) Uani 1 1 d . . . . .
H10 H 0.3043 0.5539 0.0445 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0948(3) 0.5653(3) -0.08309(18) 0.0345(5) Uani 1 1 d . . . . .
H11 H 0.0627 0.4641 -0.1288 0.041 Uiso 1 1 calc R U . . .
C12 C -0.0010(3) 0.6591(3) -0.11988(19) 0.0395(6) Uani 1 1 d . . . . .
H12 H -0.0983 0.6225 -0.1913 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0448(3) 0.8061(3) -0.0529(2) 0.0440(6) Uani 1 1 d . . . . .
H13 H -0.0204 0.8706 -0.0789 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1861(3) 0.8602(2) 0.05277(19) 0.0315(5) Uani 1 1 d . . . . .
H14 H 0.2153 0.9611 0.0995 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6507(2) 0.9016(2) 0.19320(17) 0.0209(4) Uani 1 1 d . . . . .
C16 C 0.6233(3) 1.0485(2) 0.1830(2) 0.0331(5) Uani 1 1 d . . . . .
H16A H 0.7151 1.0864 0.1627 0.050 Uiso 1 1 calc R U . . .
H16B H 0.6248 1.1172 0.2590 0.050 Uiso 1 1 calc R U . . .
H16C H 0.5126 1.0351 0.1210 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6597(3) 0.8017(2) 0.0752(2) 0.0321(5) Uani 1 1 d . . . . .
H17A H 0.7514 0.8473 0.0591 0.048 Uiso 1 1 calc R U . . .
H17B H 0.5502 0.7851 0.0111 0.048 Uiso 1 1 calc R U . . .
H17C H 0.6833 0.7089 0.0802 0.048 Uiso 1 1 calc R U . . .
C18 C 0.8165(3) 0.9285(3) 0.2985(2) 0.0349(5) Uani 1 1 d . . . . .
H18A H 0.8379 0.8360 0.3052 0.052 Uiso 1 1 calc R U . . .
H18B H 0.8052 0.9928 0.3716 0.052 Uiso 1 1 calc R U . . .
H18C H 0.9123 0.9737 0.2859 0.052 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 1.9351(16) . ?
Cu1 O1 2.1533(12) . ?
Cu1 P1 2.1889(5) 2_676 ?
Cu1 O1 2.2264(12) 2_676 ?
P1 C9 1.8237(18) . ?
P1 C8 1.8410(17) . ?
P1 C15 1.8821(18) . ?
P1 Cu1 2.1889(5) 2_676 ?
N1 C1 1.137(2) . ?
S1 O3 1.4444(14) . ?
S1 O2 1.4470(14) . ?
S1 O1 1.4803(12) . ?
S1 C3 1.7950(17) . ?
O1 Cu1 2.2264(12) 2_676 ?
C1 C2 1.454(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.390(2) . ?
C3 C8 1.412(2) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(2) . ?
C7 H7 0.9500 . ?
C9 C14 1.391(3) . ?
C9 C10 1.396(3) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C18 1.535(3) . ?
C15 C17 1.535(3) . ?
C15 C16 1.543(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
N1 Cu1 O1 103.91(6) . . ?
N1 Cu1 P1 139.73(5) . 2_676 ?
O1 Cu1 P1 112.82(4) . 2_676 ?
N1 Cu1 O1 103.44(6) . 2_676 ?
O1 Cu1 O1 80.36(5) . 2_676 ?
P1 Cu1 O1 98.52(3) 2_676 2_676 ?
C9 P1 C8 102.49(8) . . ?
C9 P1 C15 105.38(8) . . ?
C8 P1 C15 109.22(8) . . ?
C9 P1 Cu1 114.63(6) . 2_676 ?
C8 P1 Cu1 111.75(6) . 2_676 ?
C15 P1 Cu1 112.69(6) . 2_676 ?
C1 N1 Cu1 171.22(16) . . ?
O3 S1 O2 115.97(10) . . ?
O3 S1 O1 111.09(8) . . ?
O2 S1 O1 111.10(9) . . ?
O3 S1 C3 105.86(8) . . ?
O2 S1 C3 105.75(8) . . ?
O1 S1 C3 106.32(8) . . ?
S1 O1 Cu1 135.52(8) . . ?
S1 O1 Cu1 111.41(7) . 2_676 ?
Cu1 O1 Cu1 99.64(5) . 2_676 ?
N1 C1 C2 179.5(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 120.73(16) . . ?
C4 C3 S1 115.79(13) . . ?
C8 C3 S1 123.44(13) . . ?
C5 C4 C3 121.05(17) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 119.16(18) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 120.15(18) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 122.10(18) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C3 116.80(16) . . ?
C7 C8 P1 121.83(14) . . ?
C3 C8 P1 121.36(13) . . ?
C14 C9 C10 118.79(18) . . ?
C14 C9 P1 118.28(14) . . ?
C10 C9 P1 122.89(15) . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.2(2) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C18 C15 C17 112.29(17) . . ?
C18 C15 C16 108.19(18) . . ?
C17 C15 C16 107.35(17) . . ?
C18 C15 P1 108.49(14) . . ?
C17 C15 P1 115.73(14) . . ?
C16 C15 P1 104.24(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 O1 Cu1 -172.76(10) . . . . ?
O2 S1 O1 Cu1 56.55(13) . . . . ?
C3 S1 O1 Cu1 -58.04(12) . . . . ?
O3 S1 O1 Cu1 -41.76(10) . . . 2_676 ?
O2 S1 O1 Cu1 -172.46(8) . . . 2_676 ?
C3 S1 O1 Cu1 72.95(8) . . . 2_676 ?
O3 S1 C3 C4 -122.43(14) . . . . ?
O2 S1 C3 C4 1.15(16) . . . . ?
O1 S1 C3 C4 119.34(14) . . . . ?
O3 S1 C3 C8 55.49(16) . . . . ?
O2 S1 C3 C8 179.07(15) . . . . ?
O1 S1 C3 C8 -62.74(16) . . . . ?
C8 C3 C4 C5 -0.4(3) . . . . ?
S1 C3 C4 C5 177.62(15) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C5 C6 C7 C8 -0.3(4) . . . . ?
C6 C7 C8 C3 0.5(3) . . . . ?
C6 C7 C8 P1 -178.65(18) . . . . ?
C4 C3 C8 C7 -0.2(3) . . . . ?
S1 C3 C8 C7 -177.98(15) . . . . ?
C4 C3 C8 P1 179.00(13) . . . . ?
S1 C3 C8 P1 1.2(2) . . . . ?
C9 P1 C8 C7 89.85(17) . . . . ?
C15 P1 C8 C7 -21.54(19) . . . . ?
Cu1 P1 C8 C7 -146.92(15) 2_676 . . . ?
C9 P1 C8 C3 -89.26(15) . . . . ?
C15 P1 C8 C3 159.35(14) . . . . ?
Cu1 P1 C8 C3 33.98(16) 2_676 . . . ?
C8 P1 C9 C14 158.55(16) . . . . ?
C15 P1 C9 C14 -87.21(17) . . . . ?
Cu1 P1 C9 C14 37.27(18) 2_676 . . . ?
C8 P1 C9 C10 -19.10(17) . . . . ?
C15 P1 C9 C10 95.14(16) . . . . ?
Cu1 P1 C9 C10 -140.37(14) 2_676 . . . ?
C14 C9 C10 C11 -0.6(3) . . . . ?
P1 C9 C10 C11 177.08(16) . . . . ?
C9 C10 C11 C12 1.3(3) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C10 C9 C14 C13 -0.9(3) . . . . ?
P1 C9 C14 C13 -178.60(19) . . . . ?
C12 C13 C14 C9 1.6(4) . . . . ?
C9 P1 C15 C18 -164.83(14) . . . . ?
C8 P1 C15 C18 -55.36(15) . . . . ?
Cu1 P1 C15 C18 69.47(14) 2_676 . . . ?
C9 P1 C15 C17 -37.58(17) . . . . ?
C8 P1 C15 C17 71.89(17) . . . . ?
Cu1 P1 C15 C17 -163.28(13) 2_676 . . . ?
C9 P1 C15 C16 80.06(15) . . . . ?
C8 P1 C15 C16 -170.47(14) . . . . ?
Cu1 P1 C15 C16 -45.64(15) 2_676 . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR MACUO6                                               #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MACU88
_database_code_depnum_ccdc_archive 'CCDC 1857826'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2019-01-11 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                              CHEMICAL_INFORMATION                          #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H24 Cu N2 O5 P S, C2 H3 N'
_chemical_formula_sum            'C26 H27 Cu N3 O5 P S'
_chemical_formula_weight         588.07
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                             UNIT CELL INFORMATION                          #
#----------------------------------------------------------------------------#


_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7999(8)
_cell_length_b                   18.226(2)
_cell_length_c                   17.1438(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.313(4)
_cell_angle_gamma                90
_cell_volume                     2733.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9721
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.46
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                              CRYSTAL INFORMATION                           #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1216
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                             ABSORPTION CORRECTION                          #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_T_max  0.799

#----------------------------------------------------------------------------#
#                                DATA COLLECTION                             #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_reflns_av_r_equivalents  0.0341
_diffrn_reflns_av_uneti/neti     0.0337
_diffrn_reflns_number            22660
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.952
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             6262
_reflns_number_gt                5508
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                             COMPUTER PROGRAMS USED                         #
#----------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2015)'

#----------------------------------------------------------------------------#
#                             REFINEMENT INFORMATION                         #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+2.4761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6262
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.059

#...............................................................................
# .RES SHELXL file: job.res
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ...........................................................
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS            #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.77062(2) 0.68760(2) 0.74720(2) 0.01653(7) Uani 1 1 d . . . . .
P1 P 0.67414(4) 0.61428(2) 0.65129(2) 0.00952(8) Uani 1 1 d . . . . .
N1 N 0.86211(19) 0.65782(9) 0.85356(9) 0.0264(3) Uani 1 1 d . . . . .
C2 C 0.9127(2) 0.64809(10) 0.91663(11) 0.0253(4) Uani 1 1 d . . . . .
C3 C 0.9783(3) 0.63547(13) 0.99753(12) 0.0379(5) Uani 1 1 d . . . . .
H3A H 1.0827 0.6166 0.9979 0.057 Uiso 1 1 calc R U . . .
H3B H 0.9158 0.5996 1.0222 0.057 Uiso 1 1 calc R U . . .
H3C H 0.9804 0.6817 1.0268 0.057 Uiso 1 1 calc R U . . .
N4 N 0.88166(17) 0.77912(8) 0.72342(9) 0.0205(3) Uani 1 1 d . . . . .
C5 C 0.9562(2) 0.82732(10) 0.70831(10) 0.0198(3) Uani 1 1 d . . . . .
C6 C 1.0523(2) 0.88821(11) 0.68895(13) 0.0310(4) Uani 1 1 d . . . . .
H6A H 1.1601 0.8744 0.7002 0.047 Uiso 1 1 calc R U . . .
H6B H 1.0313 0.9311 0.7205 0.047 Uiso 1 1 calc R U . . .
H6C H 1.0300 0.9001 0.6331 0.047 Uiso 1 1 calc R U . . .
C11 C 0.65561(17) 0.64947(8) 0.55068(9) 0.0118(3) Uani 1 1 d . . . . .
C12 C 0.51875(18) 0.64469(9) 0.50133(9) 0.0152(3) Uani 1 1 d . . . . .
H12 H 0.4330 0.6213 0.5197 0.018 Uiso 1 1 calc R U . . .
C13 C 0.5055(2) 0.67356(10) 0.42558(10) 0.0191(3) Uani 1 1 d . . . . .
H13 H 0.4117 0.6699 0.3927 0.023 Uiso 1 1 calc R U . . .
C14 C 0.6305(2) 0.70770(10) 0.39871(10) 0.0196(3) Uani 1 1 d . . . . .
H14 H 0.6219 0.7275 0.3472 0.024 Uiso 1 1 calc R U . . .
C15 C 0.76797(19) 0.71324(9) 0.44627(10) 0.0174(3) Uani 1 1 d . . . . .
H15 H 0.8529 0.7369 0.4274 0.021 Uiso 1 1 calc R U . . .
C16 C 0.78122(18) 0.68385(8) 0.52197(9) 0.0134(3) Uani 1 1 d . . . . .
O17 O 0.91469(13) 0.68413(7) 0.57133(7) 0.0183(2) Uani 1 1 d . . . . .
C18 C 1.03347(19) 0.73207(10) 0.55212(11) 0.0216(4) Uani 1 1 d . . . . .
H18A H 1.0759 0.7137 0.5054 0.032 Uiso 1 1 calc R U . . .
H18B H 1.1144 0.7341 0.5962 0.032 Uiso 1 1 calc R U . . .
H18C H 0.9916 0.7814 0.5416 0.032 Uiso 1 1 calc R U . . .
C21 C 0.76123(16) 0.52412(8) 0.63995(9) 0.0119(3) Uani 1 1 d . . . . .
C22 C 0.80544(18) 0.50103(9) 0.56795(9) 0.0156(3) Uani 1 1 d . . . . .
H22 H 0.7827 0.5310 0.5228 0.019 Uiso 1 1 calc R U . . .
C23 C 0.8823(2) 0.43482(9) 0.56119(10) 0.0198(3) Uani 1 1 d . . . . .
H23 H 0.9125 0.4201 0.5120 0.024 Uiso 1 1 calc R U . . .
C24 C 0.9142(2) 0.39070(9) 0.62664(11) 0.0207(3) Uani 1 1 d . . . . .
H24 H 0.9664 0.3455 0.6222 0.025 Uiso 1 1 calc R U . . .
C25 C 0.87059(18) 0.41182(9) 0.69892(10) 0.0171(3) Uani 1 1 d . . . . .
H25 H 0.8924 0.3811 0.7435 0.021 Uiso 1 1 calc R U . . .
C26 C 0.79496(17) 0.47811(9) 0.70561(9) 0.0128(3) Uani 1 1 d . . . . .
O27 O 0.74721(14) 0.50218(7) 0.77499(7) 0.0181(2) Uani 1 1 d . . . . .
C28 C 0.8225(2) 0.47041(11) 0.84543(10) 0.0252(4) Uani 1 1 d . . . . .
H28A H 0.7997 0.4178 0.8465 0.038 Uiso 1 1 calc R U . . .
H28B H 0.7862 0.4942 0.8912 0.038 Uiso 1 1 calc R U . . .
H28C H 0.9332 0.4775 0.8468 0.038 Uiso 1 1 calc R U . . .
C31 C 0.47532(17) 0.59075(9) 0.66420(9) 0.0121(3) Uani 1 1 d . . . . .
C32 C 0.41952(18) 0.52039(9) 0.64446(10) 0.0170(3) Uani 1 1 d . . . . .
H32 H 0.4848 0.4858 0.6235 0.020 Uiso 1 1 calc R U . . .
C33 C 0.2708(2) 0.50010(10) 0.65484(11) 0.0242(4) Uani 1 1 d . . . . .
H33 H 0.2353 0.4521 0.6412 0.029 Uiso 1 1 calc R U . . .
C34 C 0.1748(2) 0.55006(11) 0.68512(12) 0.0277(4) Uani 1 1 d . . . . .
H34 H 0.0733 0.5363 0.6925 0.033 Uiso 1 1 calc R U . . .
C35 C 0.22645(19) 0.62043(11) 0.70477(11) 0.0234(4) Uani 1 1 d . . . . .
H35 H 0.1598 0.6546 0.7254 0.028 Uiso 1 1 calc R U . . .
C36 C 0.37560(17) 0.64127(9) 0.69436(9) 0.0148(3) Uani 1 1 d . . . . .
S1 S 0.43121(5) 0.73380(2) 0.71975(2) 0.01674(9) Uani 1 1 d . . . . .
O31 O 0.48470(16) 0.76530(7) 0.65014(7) 0.0250(3) Uani 1 1 d . . . . .
O32 O 0.29630(16) 0.76857(8) 0.74410(9) 0.0334(3) Uani 1 1 d . . . . .
O33 O 0.55389(14) 0.72726(7) 0.78518(7) 0.0210(3) Uani 1 1 d . . . . .
C51 C 0.4826(4) 0.59093(14) 0.89333(15) 0.0495(6) Uani 1 1 d . . . . .
H51A H 0.5716 0.5985 0.9321 0.074 Uiso 1 1 calc R U . . .
H51B H 0.4376 0.6385 0.8773 0.074 Uiso 1 1 calc R U . . .
H51C H 0.5145 0.5657 0.8474 0.074 Uiso 1 1 calc R U . . .
C52 C 0.3706(3) 0.54681(14) 0.92752(14) 0.0438(6) Uani 1 1 d . . . . .
N53 N 0.2851(3) 0.51145(17) 0.95512(17) 0.0721(8) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                               MOLECULAR GEOMETRY                           #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 1.9861(15) . ?
Cu1 N4 1.9977(15) . ?
Cu1 O33 2.2039(13) . ?
Cu1 P1 2.2142(4) . ?
P1 C11 1.8306(15) . ?
P1 C21 1.8325(16) . ?
P1 C31 1.8383(16) . ?
N1 C2 1.137(2) . ?
C2 C3 1.461(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C5 1.143(2) . ?
C5 C6 1.455(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C12 1.396(2) . ?
C11 C16 1.406(2) . ?
C12 C13 1.394(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(2) . ?
C15 H15 0.9500 . ?
C16 O17 1.3700(19) . ?
O17 C18 1.428(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.399(2) . ?
C21 C26 1.409(2) . ?
C22 C23 1.394(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(2) . ?
C25 H25 0.9500 . ?
C26 O27 1.3761(19) . ?
O27 C28 1.434(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.401(2) . ?
C31 C36 1.409(2) . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(2) . ?
C35 H35 0.9500 . ?
C36 S1 1.7962(17) . ?
S1 O32 1.4472(13) . ?
S1 O31 1.4487(13) . ?
S1 O33 1.4736(13) . ?
C51 C52 1.445(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N53 1.133(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
N1 Cu1 N4 104.92(6) . . ?
N1 Cu1 O33 95.45(6) . . ?
N4 Cu1 O33 104.18(6) . . ?
N1 Cu1 P1 126.90(5) . . ?
N4 Cu1 P1 120.57(4) . . ?
O33 Cu1 P1 98.26(3) . . ?
C11 P1 C21 102.07(7) . . ?
C11 P1 C31 101.99(7) . . ?
C21 P1 C31 102.61(7) . . ?
C11 P1 Cu1 118.38(5) . . ?
C21 P1 Cu1 119.29(5) . . ?
C31 P1 Cu1 110.10(5) . . ?
C2 N1 Cu1 172.96(16) . . ?
N1 C2 C3 179.7(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 N4 Cu1 173.57(15) . . ?
N4 C5 C6 179.5(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C11 C16 118.33(14) . . ?
C12 C11 P1 122.05(12) . . ?
C16 C11 P1 119.61(11) . . ?
C13 C12 C11 121.26(15) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 119.43(15) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.68(15) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.79(15) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
O17 C16 C15 123.41(14) . . ?
O17 C16 C11 116.04(13) . . ?
C15 C16 C11 120.51(15) . . ?
C16 O17 C18 117.35(13) . . ?
O17 C18 H18A 109.5 . . ?
O17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 C26 118.12(14) . . ?
C22 C21 P1 121.56(12) . . ?
C26 C21 P1 120.18(12) . . ?
C23 C22 C21 121.20(15) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 119.50(16) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.68(15) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.69(15) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
O27 C26 C25 122.88(14) . . ?
O27 C26 C21 116.31(14) . . ?
C25 C26 C21 120.81(14) . . ?
C26 O27 C28 116.25(13) . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 C36 118.09(14) . . ?
C32 C31 P1 119.82(12) . . ?
C36 C31 P1 122.09(12) . . ?
C33 C32 C31 121.49(16) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 119.72(17) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.16(16) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 120.45(17) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.08(16) . . ?
C35 C36 S1 117.34(13) . . ?
C31 C36 S1 122.57(12) . . ?
O32 S1 O31 114.54(9) . . ?
O32 S1 O33 111.80(8) . . ?
O31 S1 O33 112.45(8) . . ?
O32 S1 C36 105.71(8) . . ?
O31 S1 C36 106.08(8) . . ?
O33 S1 C36 105.41(7) . . ?
S1 O33 Cu1 112.77(7) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N53 C52 C51 178.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 P1 C11 C12 97.74(14) . . . . ?
C31 P1 C11 C12 -8.14(15) . . . . ?
Cu1 P1 C11 C12 -129.08(12) . . . . ?
C21 P1 C11 C16 -83.59(13) . . . . ?
C31 P1 C11 C16 170.53(12) . . . . ?
Cu1 P1 C11 C16 49.59(14) . . . . ?
C16 C11 C12 C13 -0.4(2) . . . . ?
P1 C11 C12 C13 178.24(13) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 O17 177.01(15) . . . . ?
C14 C15 C16 C11 -0.8(2) . . . . ?
C12 C11 C16 O17 -177.11(14) . . . . ?
P1 C11 C16 O17 4.17(19) . . . . ?
C12 C11 C16 C15 0.9(2) . . . . ?
P1 C11 C16 C15 -177.86(12) . . . . ?
C15 C16 O17 C18 15.9(2) . . . . ?
C11 C16 O17 C18 -166.25(14) . . . . ?
C11 P1 C21 C22 4.46(14) . . . . ?
C31 P1 C21 C22 109.86(13) . . . . ?
Cu1 P1 C21 C22 -128.18(12) . . . . ?
C11 P1 C21 C26 -179.93(12) . . . . ?
C31 P1 C21 C26 -74.53(13) . . . . ?
Cu1 P1 C21 C26 47.43(14) . . . . ?
C26 C21 C22 C23 -0.7(2) . . . . ?
P1 C21 C22 C23 174.98(13) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 O27 179.37(15) . . . . ?
C24 C25 C26 C21 0.3(2) . . . . ?
C22 C21 C26 O27 -178.90(13) . . . . ?
P1 C21 C26 O27 5.34(19) . . . . ?
C22 C21 C26 C25 0.3(2) . . . . ?
P1 C21 C26 C25 -175.51(12) . . . . ?
C25 C26 O27 C28 21.1(2) . . . . ?
C21 C26 O27 C28 -159.75(14) . . . . ?
C11 P1 C31 C32 89.81(13) . . . . ?
C21 P1 C31 C32 -15.65(14) . . . . ?
Cu1 P1 C31 C32 -143.66(11) . . . . ?
C11 P1 C31 C36 -90.82(13) . . . . ?
C21 P1 C31 C36 163.72(13) . . . . ?
Cu1 P1 C31 C36 35.71(14) . . . . ?
C36 C31 C32 C33 -0.7(2) . . . . ?
P1 C31 C32 C33 178.72(13) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C34 C35 C36 C31 -0.4(3) . . . . ?
C34 C35 C36 S1 178.94(15) . . . . ?
C32 C31 C36 C35 0.8(2) . . . . ?
P1 C31 C36 C35 -178.58(13) . . . . ?
C32 C31 C36 S1 -178.48(12) . . . . ?
P1 C31 C36 S1 2.14(19) . . . . ?
C35 C36 S1 O32 -2.28(16) . . . . ?
C31 C36 S1 O32 177.01(13) . . . . ?
C35 C36 S1 O31 -124.29(14) . . . . ?
C31 C36 S1 O31 55.00(15) . . . . ?
C35 C36 S1 O33 116.26(14) . . . . ?
C31 C36 S1 O33 -64.45(15) . . . . ?
O32 S1 O33 Cu1 -172.68(8) . . . . ?
O31 S1 O33 Cu1 -42.20(9) . . . . ?
C36 S1 O33 Cu1 72.94(8) . . . . ?

#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR MACU88                                               #
#----------------------------------------------------------------------------#
