# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_skd09
_database_code_depnum_ccdc_archive 'CCDC 1861926'
loop_
_audit_author_name
_audit_author_address
'Dr. Sathish Kumar Kurapati'
;School of Chemistry, University of Hyderabad, Hyderabad 500046, India
India
;
_audit_update_record             
;
2018-12-30 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H48 N4 O11 Zn2'
_chemical_formula_sum            'C68 H48 N4 O11 Zn2'
_chemical_formula_weight         1227.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5987(4)
_cell_length_b                   24.8370(6)
_cell_length_c                   17.1946(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.056(3)
_cell_angle_gamma                90.00
_cell_volume                     5803.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17134
_cell_measurement_theta_min      2.0420
_cell_measurement_theta_max      26.3280

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48934
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10215
_reflns_number_gt                6155
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.22a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.22a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.22a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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     
'calc w=1/[σ²(Fo²)+(0.0563P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10215
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn -0.25044(3) 0.184296(18) 0.73823(3) 0.04624(16) Uani 1 1 d . . .
Zn02 Zn 0.70963(3) 0.657346(19) 0.20787(3) 0.05087(17) Uani 1 1 d . . .
O10 O -0.7501(2) -0.26229(10) 0.67169(17) 0.0588(8) Uani 1 1 d . . .
O9 O -0.6673(2) -0.23337(11) 0.77543(19) 0.0666(9) Uani 1 1 d . . .
N4 N -0.1621(2) 1.12685(12) -0.20421(19) 0.0452(8) Uani 1 1 d . . .
N2 N -0.1427(2) 0.21703(13) 0.6710(2) 0.0495(9) Uani 1 1 d . . .
N3 N 0.6048(2) 0.69208(13) 0.1347(2) 0.0499(9) Uani 1 1 d . . .
O6 O -0.3171(3) 0.13476(13) 0.6559(2) 0.0811(11) Uani 1 1 d . . .
O4 O 1.2764(2) 0.21345(12) 0.2062(2) 0.0851(11) Uani 1 1 d . . .
N1A N 0.6276(2) 0.60493(13) 0.27455(19) 0.0479(9) Uani 1 1 d . . .
O1B O 0.7707(3) 0.60322(16) 0.1381(3) 0.1144(17) Uani 1 1 d . . .
O5C O 1.1951(3) 0.23994(13) 0.3056(2) 0.0880(11) Uani 1 1 d . . .
O3D O 1.0754(3) 0.42020(14) 0.0578(2) 0.1066(14) Uani 1 1 d . . .
O8E O -0.6745(3) -0.02137(12) 0.5689(2) 0.1062(14) Uani 1 1 d . . .
C53F C -0.1608(3) 1.07492(16) -0.2243(2) 0.0516(11) Uani 1 1 d . . .
H53F H -0.2062 1.0632 -0.2624 0.062 Uiso 1 1 calc R . .
C11G C 1.1903(3) 0.29543(16) 0.1924(3) 0.0552(12) Uani 1 1 d . . .
C42H C 0.2821(3) 0.86265(17) -0.0176(3) 0.0525(11) Uani 1 1 d . . .
O7I O -0.4042(3) 0.14369(14) 0.7579(2) 0.1021(13) Uani 1 1 d . . .
C50J C -0.0247(3) 1.05400(16) -0.1386(2) 0.0495(11) Uani 1 1 d . . .
C17K C 0.5036(3) 0.53695(17) 0.3580(2) 0.0507(11) Uani 1 1 d . . .
C30L C -0.0018(3) 0.26800(17) 0.5829(3) 0.0560(12) Uani 1 1 d . . .
C32M C -0.0823(3) 0.25380(16) 0.7017(3) 0.0558(12) Uani 1 1 d . . .
H32M H -0.0887 0.2627 0.7538 0.067 Uiso 1 1 calc R . .
C41N C 0.3552(3) 0.82789(17) 0.0212(3) 0.0592(12) Uani 1 1 d . . .
H41N H 0.3717 0.8371 0.0725 0.071 Uiso 1 1 calc R . .
C36O C 0.4925(3) 0.76575(16) 0.1198(3) 0.0547(12) Uani 1 1 d . . .
H36O H 0.4625 0.7952 0.1425 0.066 Uiso 1 1 calc R . .
C45P C 0.1397(3) 0.93213(17) -0.0861(3) 0.0528(11) Uani 1 1 d . . .
C65Q C -0.6947(3) -0.17163(16) 0.6713(3) 0.0497(11) Uani 1 1 d . . .
C12R C 1.1273(3) 0.33174(16) 0.2250(3) 0.0618(13) Uani 1 1 d . . .
H12R H 1.1104 0.3273 0.2765 0.074 Uiso 1 1 calc R . .
C54S C -0.0969(3) 1.03787(16) -0.1923(2) 0.0514(11) Uani 1 1 d . . .
H54S H -0.1019 1.0019 -0.2067 0.062 Uiso 1 1 calc R . .
C68T C -0.7032(3) -0.22592(18) 0.7088(3) 0.0534(12) Uani 1 1 d . . .
C22U C 0.3444(3) 0.42061(17) 0.4318(3) 0.0589(12) Uani 1 1 d . . .
C25V C 0.2042(3) 0.36080(18) 0.5126(3) 0.0593(12) Uani 1 1 d . . .
C14W C 1.2221(4) 0.24631(19) 0.2382(3) 0.0633(14) Uani 1 1 d . . .
C31X C -0.0107(3) 0.27963(17) 0.6610(3) 0.0571(12) Uani 1 1 d . . .
H31X H 0.0309 0.3045 0.6857 0.069 Uiso 1 1 calc R . .
C37Y C 0.4713(3) 0.75360(17) 0.0420(3) 0.0532(11) Uani 1 1 d . . .
C19Z C 0.5689(3) 0.62388(17) 0.3281(3) 0.0599(12) Uani 1 1 d . . .
H19Z H 0.5695 0.6607 0.3380 0.072 Uiso 1 1 calc R . .
C52 C -0.0937(3) 1.14204(16) -0.1505(2) 0.0521(11) Uani 1 1 d . . .
H52 H -0.0921 1.1780 -0.1352 0.063 Uiso 1 1 calc R . .
C35 C 0.5570(3) 0.73490(17) 0.1631(3) 0.0584(12) Uani 1 1 d . . .
H35 H 0.5686 0.7439 0.2151 0.070 Uiso 1 1 calc R . .
C56 C -0.4680(3) 0.08811(17) 0.6558(3) 0.0543(12) Uani 1 1 d . . .
C15 C 0.6262(3) 0.55149(16) 0.2632(2) 0.0559(12) Uani 1 1 d . . .
H15 H 0.6675 0.5370 0.2267 0.067 Uiso 1 1 calc R . .
C10 C 1.2153(3) 0.30275(17) 0.1166(3) 0.0614(13) Uani 1 1 d . . .
H10 H 1.2579 0.2785 0.0940 0.074 Uiso 1 1 calc R . .
C49 C 0.0486(3) 1.01797(16) -0.1034(3) 0.0551(12) Uani 1 1 d . . .
H49 H 0.0880 1.0321 -0.0629 0.066 Uiso 1 1 calc R . .
C27 C 0.3079(3) 0.43879(18) 0.5019(3) 0.0625(13) Uani 1 1 d . . .
H27 H 0.3297 0.4715 0.5225 0.075 Uiso 1 1 calc R . .
C43 C 0.2527(3) 0.90902(18) 0.0199(3) 0.0647(13) Uani 1 1 d . . .
H43 H 0.2805 0.9175 0.0685 0.078 Uiso 1 1 calc R . .
C40 C 0.4015(3) 0.78524(17) -0.0056(3) 0.0606(12) Uani 1 1 d . . .
H40 H 0.3890 0.7750 -0.0571 0.073 Uiso 1 1 calc R . .
C48 C 0.0653(3) 0.96751(17) -0.1226(3) 0.0593(12) Uani 1 1 d . . .
H48 H 0.0263 0.9531 -0.1630 0.071 Uiso 1 1 calc R . .
C51A C -0.0261(3) 1.10746(16) -0.1171(3) 0.0588(12) Uani 1 1 d . . .
H51A H 0.0192 1.1201 -0.0796 0.071 Uiso 1 1 calc R . .
O2B O 0.8763(4) 0.61160(16) 0.2346(3) 0.1274(18) Uani 1 1 d . . .
C16C C 0.5671(3) 0.51720(16) 0.3026(3) 0.0621(13) Uani 1 1 d . . .
H16C H 0.5692 0.4805 0.2924 0.074 Uiso 1 1 calc R . .
C13D C 1.0883(3) 0.37465(17) 0.1827(3) 0.0646(13) Uani 1 1 d . . .
H13D H 1.0462 0.3990 0.2055 0.078 Uiso 1 1 calc R . .
C44E C 0.1830(3) 0.94279(18) -0.0139(3) 0.0625(13) Uani 1 1 d . . .
H44E H 0.1646 0.9736 0.0127 0.075 Uiso 1 1 calc R . .
C61F C -0.4383(3) 0.04264(18) 0.6172(2) 0.0578(12) Uani 1 1 d . . .
H61F H -0.3720 0.0373 0.6082 0.069 Uiso 1 1 calc R . .
C20G C 0.4361(3) 0.50354(18) 0.4000(3) 0.0611(13) Uani 1 1 d . . .
H20G H 0.4040 0.5204 0.4402 0.073 Uiso 1 1 calc R . .
C8H C 1.1133(3) 0.38062(17) 0.1061(3) 0.0633(13) Uani 1 1 d . . .
C26I C 0.2406(3) 0.40922(18) 0.5407(3) 0.0663(13) Uani 1 1 d . . .
H26I H 0.2184 0.4222 0.5877 0.080 Uiso 1 1 calc R . .
C18J C 0.5072(3) 0.59188(17) 0.3697(3) 0.0617(13) Uani 1 1 d . . .
H18J H 0.4673 0.6075 0.4063 0.074 Uiso 1 1 calc R . .
C33K C -0.1332(3) 0.20592(18) 0.5961(3) 0.0659(13) Uani 1 1 d . . .
H33K H -0.1754 0.1805 0.5733 0.079 Uiso 1 1 calc R . .
C29L C 0.0723(3) 0.29343(18) 0.5350(3) 0.0667(13) Uani 1 1 d . . .
H29L H 0.0801 0.2801 0.4850 0.080 Uiso 1 1 calc R . .
C55M C -0.3925(4) 0.12566(19) 0.6921(3) 0.0657(14) Uani 1 1 d . . .
C28N C 0.1277(3) 0.33344(17) 0.5580(3) 0.0660(13) Uani 1 1 d . . .
H28N H 0.1185 0.3463 0.6081 0.079 Uiso 1 1 calc R . .
C9O C 1.1786(3) 0.34534(18) 0.0732(3) 0.0662(14) Uani 1 1 d . . .
H9O H 1.1976 0.3503 0.0222 0.079 Uiso 1 1 calc R . .
C59P C -0.6040(4) 0.01506(19) 0.6001(3) 0.0752(16) Uani 1 1 d . . .
C34Q C -0.0651(3) 0.22959(19) 0.5503(3) 0.0723(14) Uani 1 1 d . . .
H34Q H -0.0612 0.2201 0.4982 0.087 Uiso 1 1 calc R . .
C21R C 0.4143(3) 0.45202(18) 0.3884(3) 0.0649(13) Uani 1 1 d . . .
H21R H 0.4465 0.4344 0.3489 0.078 Uiso 1 1 calc R . .
C60S C -0.5071(4) 0.00509(17) 0.5918(3) 0.0691(14) Uani 1 1 d . . .
H60S H -0.4869 -0.0269 0.5692 0.083 Uiso 1 1 calc R . .
C38T C 0.5193(3) 0.70944(18) 0.0128(3) 0.0699(14) Uani 1 1 d . . .
H38T H 0.5085 0.6993 -0.0389 0.084 Uiso 1 1 calc R . .
C2U C 0.9102(4) 0.54682(18) 0.1397(3) 0.0649(14) Uani 1 1 d . . .
C39V C 0.5830(3) 0.68041(18) 0.0605(3) 0.0672(14) Uani 1 1 d . . .
H39V H 0.6132 0.6504 0.0393 0.081 Uiso 1 1 calc R . .
C66W C -0.7195(3) -0.16379(18) 0.5943(3) 0.0689(14) Uani 1 1 d . . .
H66W H -0.7428 -0.1927 0.5646 0.083 Uiso 1 1 calc R . .
C46X C 0.1699(3) 0.88582(17) -0.1229(3) 0.0682(14) Uani 1 1 d . . .
H46X H 0.1423 0.8775 -0.1716 0.082 Uiso 1 1 calc R . .
C67Y C -0.7106(4) -0.11339(18) 0.5593(3) 0.0753(15) Uani 1 1 d . . .
H67Y H -0.7263 -0.1085 0.5067 0.090 Uiso 1 1 calc R . .
C62Z C -0.6775(3) -0.07094(18) 0.6056(3) 0.0695(15) Uani 1 1 d . . .
C57 C -0.5665(4) 0.09677(17) 0.6650(3) 0.0779(16) Uani 1 1 d . . .
H57 H -0.5869 0.1270 0.6919 0.093 Uiso 1 1 calc R . .
C47 C 0.2388(3) 0.85165(17) -0.0903(3) 0.0671(13) Uani 1 1 d . . .
H47 H 0.2568 0.8208 -0.1170 0.081 Uiso 1 1 calc R . .
C3 C 0.8681(4) 0.5081(2) 0.0933(3) 0.0718(15) Uani 1 1 d . . .
H3 H 0.8018 0.5109 0.0787 0.086 Uiso 1 1 calc R . .
C5 C 1.0196(4) 0.4612(2) 0.0882(3) 0.0705(15) Uani 1 1 d . . .
C24 C 0.2410(3) 0.34232(18) 0.4438(3) 0.0719(15) Uani 1 1 d . . .
H24 H 0.2189 0.3096 0.4236 0.086 Uiso 1 1 calc R . .
C23 C 0.3098(4) 0.37133(19) 0.4043(3) 0.0793(16) Uani 1 1 d . . .
H23 H 0.3335 0.3576 0.3583 0.095 Uiso 1 1 calc R . .
C1 C 0.8466(5) 0.5915(2) 0.1709(4) 0.0843(19) Uani 1 1 d . . .
C4 C 0.9218(4) 0.4647(2) 0.0675(3) 0.0755(15) Uani 1 1 d . . .
H4 H 0.8918 0.4382 0.0365 0.091 Uiso 1 1 calc R . .
C7 C 1.0072(4) 0.54294(19) 0.1574(3) 0.0713(14) Uani 1 1 d . . .
H7 H 1.0375 0.5695 0.1880 0.086 Uiso 1 1 calc R . .
C64 C -0.6599(3) -0.12883(17) 0.7142(3) 0.0703(14) Uani 1 1 d . . .
H64 H -0.6411 -0.1339 0.7662 0.084 Uiso 1 1 calc R . .
C63A C -0.6523(4) -0.07869(18) 0.6817(3) 0.0782(16) Uani 1 1 d . . .
H63A H -0.6298 -0.0499 0.7120 0.094 Uiso 1 1 calc R . .
C6B C 1.0629(4) 0.5007(2) 0.1313(3) 0.0761(15) Uani 1 1 d . . .
H6B H 1.1301 0.4994 0.1433 0.091 Uiso 1 1 calc R . .
C58C C -0.6359(4) 0.0610(2) 0.6347(4) 0.0891(19) Uani 1 1 d . . .
H58C H -0.7028 0.0681 0.6378 0.107 Uiso 1 1 calc R . .
O11D O 0.0257(4) 0.2069(2) 0.3732(3) 0.182(2) Uani 1 1 d . . .


_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
Zn01 O10 2.039(3) 2_456 ?
Zn01 O6 2.061(3) . ?
Zn01 N2 2.066(3) . ?
Zn01 N4 2.091(3) 1_546 ?
Zn01 O9 2.339(3) 2_456 ?
Zn01 O7I 2.357(4) . ?
Zn01 C68T 2.498(4) 2_456 ?
Zn02 O1B 2.002(4) . ?
Zn02 O4 2.035(3) 2_755 ?
Zn02 N3 2.057(3) . ?
Zn02 N1A 2.084(3) . ?
Zn02 O5C 2.442(3) 2_755 ?
Zn02 C14W 2.558(5) 2_755 ?
O10 C68T 1.265(5) . ?
O10 Zn01 2.039(3) 2_446 ?
O9 C68T 1.243(5) . ?
O9 Zn01 2.339(3) 2_446 ?
N4 C53F 1.336(4) . ?
N4 C52 1.341(5) . ?
N4 Zn01 2.091(3) 1_564 ?
N2 C32M 1.325(5) . ?
N2 C33K 1.328(5) . ?
N3 C39V 1.331(5) . ?
N3 C35 1.348(5) . ?
O6 C55M 1.239(5) . ?
O4 C14W 1.242(5) . ?
O4 Zn02 2.035(3) 2_745 ?
N1A C19Z 1.327(5) . ?
N1A C15 1.342(4) . ?
O1B C1 1.194(7) . ?
O5C C14W 1.238(6) . ?
O5C Zn02 2.442(3) 2_745 ?
O3D C8H 1.375(5) . ?
O3D C5 1.383(5) . ?
O8E C62Z 1.385(5) . ?
O8E C59P 1.410(5) . ?
C53F C54S 1.368(5) . ?
C53F H53F 0.9300 . ?
C11G C10 1.372(6) . ?
C11G C12R 1.377(5) . ?
C11G C14W 1.507(6) . ?
C42H C43 1.386(5) . ?
C42H C47 1.389(6) . ?
C42H C41N 1.460(6) . ?
O7I C55M 1.232(6) . ?
C50J C51A 1.379(5) . ?
C50J C54S 1.382(5) . ?
C50J C49 1.456(5) . ?
C17K C18J 1.380(5) . ?
C17K C16C 1.398(5) . ?
C17K C20G 1.449(5) . ?
C30L C31X 1.383(6) . ?
C30L C34Q 1.390(6) . ?
C30L C29L 1.467(5) . ?
C32M C31X 1.377(5) . ?
C32M H32M 0.9300 . ?
C41N C40 1.324(5) . ?
C41N H41N 0.9300 . ?
C36O C35 1.365(5) . ?
C36O C37Y 1.391(5) . ?
C36O H36O 0.9300 . ?
C45P C44E 1.381(5) . ?
C45P C46X 1.381(5) . ?
C45P C48 1.464(5) . ?
C65Q C66W 1.368(6) . ?
C65Q C64 1.369(5) . ?
C65Q C68T 1.501(5) . ?
C12R C13D 1.384(5) . ?
C12R H12R 0.9300 . ?
C54S H54S 0.9300 . ?
C68T Zn01 2.498(4) 2_446 ?
C22U C23 1.389(5) . ?
C22U C27 1.394(6) . ?
C22U C21R 1.456(5) . ?
C25V C24 1.379(6) . ?
C25V C26I 1.381(5) . ?
C25V C28N 1.488(5) . ?
C14W Zn02 2.558(5) 2_745 ?
C31X H31X 0.9300 . ?
C37Y C38T 1.380(5) . ?
C37Y C40 1.461(5) . ?
C19Z C18J 1.375(5) . ?
C19Z H19Z 0.9300 . ?
C52 C51A 1.370(5) . ?
C52 H52 0.9300 . ?
C35 H35 0.9300 . ?
C56 C57 1.372(6) . ?
C56 C61F 1.378(5) . ?
C56 C55M 1.506(6) . ?
C15 C16C 1.366(5) . ?
C15 H15 0.9300 . ?
C10 C9O 1.378(6) . ?
C10 H10 0.9300 . ?
C49 C48 1.318(5) . ?
C49 H49 0.9300 . ?
C27 C26I 1.366(5) . ?
C27 H27 0.9300 . ?
C43 C44E 1.378(5) . ?
C43 H43 0.9300 . ?
C40 H40 0.9300 . ?
C48 H48 0.9300 . ?
C51A H51A 0.9300 . ?
O2B C1 1.256(7) . ?
C16C H16C 0.9300 . ?
C13D C8H 1.380(6) . ?
C13D H13D 0.9300 . ?
C44E H44E 0.9300 . ?
C61F C60S 1.380(6) . ?
C61F H61F 0.9300 . ?
C20G C21R 1.327(5) . ?
C20G H20G 0.9300 . ?
C8H C9O 1.383(5) . ?
C26I H26I 0.9300 . ?
C18J H18J 0.9300 . ?
C33K C34Q 1.369(5) . ?
C33K H33K 0.9300 . ?
C29L C28N 1.300(5) . ?
C29L H29L 0.9300 . ?
C28N H28N 0.9300 . ?
C9O H9O 0.9300 . ?
C59P C60S 1.354(6) . ?
C59P C58C 1.364(6) . ?
C34Q H34Q 0.9300 . ?
C21R H21R 0.9300 . ?
C60S H60S 0.9300 . ?
C38T C39V 1.376(6) . ?
C38T H38T 0.9300 . ?
C2U C7 1.346(6) . ?
C2U C3 1.363(6) . ?
C2U C1 1.517(7) . ?
C39V H39V 0.9300 . ?
C66W C67Y 1.396(5) . ?
C66W H66W 0.9300 . ?
C46X C47 1.370(6) . ?
C46X H46X 0.9300 . ?
C67Y C62Z 1.387(6) . ?
C67Y H67Y 0.9300 . ?
C62Z C63A 1.353(6) . ?
C57 C58C 1.385(6) . ?
C57 H57 0.9300 . ?
C47 H47 0.9300 . ?
C3 C4 1.386(6) . ?
C3 H3 0.9300 . ?
C5 C6B 1.351(7) . ?
C5 C4 1.367(6) . ?
C24 C23 1.379(6) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C4 H4 0.9300 . ?
C7 C6B 1.379(6) . ?
C7 H7 0.9300 . ?
C64 C63A 1.370(5) . ?
C64 H64 0.9300 . ?
C63A H63A 0.9300 . ?
C6B H6B 0.9300 . ?
C58C H58C 0.9300 . ?

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
O10 Zn01 O6 154.13(13) 2_456 . ?
O10 Zn01 N2 100.70(13) 2_456 . ?
O6 Zn01 N2 98.85(14) . . ?
O10 Zn01 N4 95.61(12) 2_456 1_546 ?
O6 Zn01 N4 98.56(13) . 1_546 ?
N2 Zn01 N4 97.26(12) . 1_546 ?
O10 Zn01 O9 59.75(11) 2_456 2_456 ?
O6 Zn01 O9 104.84(12) . 2_456 ?
N2 Zn01 O9 86.91(12) . 2_456 ?
N4 Zn01 O9 155.32(12) 1_546 2_456 ?
O10 Zn01 O7I 98.54(12) 2_456 . ?
O6 Zn01 O7I 58.17(13) . . ?
N2 Zn01 O7I 154.12(15) . . ?
N4 Zn01 O7I 97.91(13) 1_546 . ?
O9 Zn01 O7I 87.99(12) 2_456 . ?
O10 Zn01 C68T 30.28(13) 2_456 2_456 ?
O6 Zn01 C68T 132.30(15) . 2_456 ?
N2 Zn01 C68T 92.65(13) . 2_456 ?
N4 Zn01 C68T 125.76(15) 1_546 2_456 ?
O9 Zn01 C68T 29.56(12) 2_456 2_456 ?
O7I Zn01 C68T 95.33(13) . 2_456 ?
O1B Zn02 O4 149.87(18) . 2_755 ?
O1B Zn02 N3 102.01(16) . . ?
O4 Zn02 N3 101.65(13) 2_755 . ?
O1B Zn02 N1A 98.74(14) . . ?
O4 Zn02 N1A 93.81(13) 2_755 . ?
N3 Zn02 N1A 103.05(13) . . ?
O1B Zn02 O5C 105.92(15) . 2_755 ?
O4 Zn02 O5C 57.13(13) 2_755 2_755 ?
N3 Zn02 O5C 87.04(12) . 2_755 ?
N1A Zn02 O5C 150.81(14) . 2_755 ?
O1B Zn02 C14W 130.12(18) . 2_755 ?
O4 Zn02 C14W 28.58(14) 2_755 2_755 ?
N3 Zn02 C14W 95.39(14) . 2_755 ?
N1A Zn02 C14W 122.31(16) . 2_755 ?
O5C Zn02 C14W 28.55(13) 2_755 2_755 ?
C68T O10 Zn01 95.4(3) . 2_446 ?
C68T O9 Zn01 82.3(3) . 2_446 ?
C53F N4 C52 115.8(4) . . ?
C53F N4 Zn01 123.3(3) . 1_564 ?
C52 N4 Zn01 120.4(3) . 1_564 ?
C32M N2 C33K 116.7(4) . . ?
C32M N2 Zn01 119.3(3) . . ?
C33K N2 Zn01 123.8(3) . . ?
C39V N3 C35 115.2(4) . . ?
C39V N3 Zn02 128.4(3) . . ?
C35 N3 Zn02 116.2(3) . . ?
C55M O6 Zn01 96.6(3) . . ?
C14W O4 Zn02 99.8(3) . 2_745 ?
C19Z N1A C15 116.5(3) . . ?
C19Z N1A Zn02 120.5(3) . . ?
C15 N1A Zn02 122.9(3) . . ?
C1 O1B Zn02 104.5(5) . . ?
C14W O5C Zn02 80.9(3) . 2_745 ?
C8H O3D C5 119.8(4) . . ?
C62Z O8E C59P 115.3(4) . . ?
N4 C53F C54S 124.0(4) . . ?
N4 C53F H53F 118.0 . . ?
C54S C53F H53F 118.0 . . ?
C10 C11G C12R 118.6(4) . . ?
C10 C11G C14W 121.8(4) . . ?
C12R C11G C14W 119.3(5) . . ?
C43 C42H C47 117.5(4) . . ?
C43 C42H C41N 118.8(4) . . ?
C47 C42H C41N 123.7(4) . . ?
C55M O7I Zn01 83.0(3) . . ?
C51A C50J C54S 116.3(4) . . ?
C51A C50J C49 119.7(4) . . ?
C54S C50J C49 124.0(4) . . ?
C18J C17K C16C 115.3(4) . . ?
C18J C17K C20G 120.9(4) . . ?
C16C C17K C20G 123.8(4) . . ?
C31X C30L C34Q 117.4(4) . . ?
C31X C30L C29L 122.8(4) . . ?
C34Q C30L C29L 119.8(4) . . ?
N2 C32M C31X 123.9(4) . . ?
N2 C32M H32M 118.1 . . ?
C31X C32M H32M 118.1 . . ?
C40 C41N C42H 129.6(5) . . ?
C40 C41N H41N 115.2 . . ?
C42H C41N H41N 115.2 . . ?
C35 C36O C37Y 120.7(4) . . ?
C35 C36O H36O 119.7 . . ?
C37Y C36O H36O 119.7 . . ?
C44E C45P C46X 116.5(4) . . ?
C44E C45P C48 122.4(4) . . ?
C46X C45P C48 121.1(4) . . ?
C66W C65Q C64 118.6(4) . . ?
C66W C65Q C68T 121.6(4) . . ?
C64 C65Q C68T 119.8(4) . . ?
C11G C12R C13D 121.5(4) . . ?
C11G C12R H12R 119.2 . . ?
C13D C12R H12R 119.2 . . ?
C53F C54S C50J 120.0(4) . . ?
C53F C54S H54S 120.0 . . ?
C50J C54S H54S 120.0 . . ?
O9 C68T O10 122.2(4) . . ?
O9 C68T C65Q 119.7(4) . . ?
O10 C68T C65Q 118.0(4) . . ?
O9 C68T Zn01 68.1(2) . 2_446 ?
O10 C68T Zn01 54.4(2) . 2_446 ?
C65Q C68T Zn01 169.4(3) . 2_446 ?
C23 C22U C27 116.9(4) . . ?
C23 C22U C21R 121.1(4) . . ?
C27 C22U C21R 121.9(4) . . ?
C24 C25V C26I 117.0(4) . . ?
C24 C25V C28N 125.5(4) . . ?
C26I C25V C28N 117.5(5) . . ?
O5C C14W O4 122.1(5) . . ?
O5C C14W C11G 120.2(5) . . ?
O4 C14W C11G 117.7(5) . . ?
O5C C14W Zn02 70.5(3) . 2_745 ?
O4 C14W Zn02 51.6(3) . 2_745 ?
C11G C14W Zn02 169.2(4) . 2_745 ?
C32M C31X C30L 119.0(4) . . ?
C32M C31X H31X 120.5 . . ?
C30L C31X H31X 120.5 . . ?
C38T C37Y C36O 116.0(4) . . ?
C38T C37Y C40 122.0(4) . . ?
C36O C37Y C40 122.0(4) . . ?
N1A C19Z C18J 123.4(4) . . ?
N1A C19Z H19Z 118.3 . . ?
C18J C19Z H19Z 118.3 . . ?
N4 C52 C51A 123.5(4) . . ?
N4 C52 H52 118.3 . . ?
C51A C52 H52 118.3 . . ?
N3 C35 C36O 123.6(4) . . ?
N3 C35 H35 118.2 . . ?
C36O C35 H35 118.2 . . ?
C57 C56 C61F 119.2(4) . . ?
C57 C56 C55M 120.6(4) . . ?
C61F C56 C55M 120.0(4) . . ?
N1A C15 C16C 123.4(4) . . ?
N1A C15 H15 118.3 . . ?
C16C C15 H15 118.3 . . ?
C11G C10 C9O 121.3(4) . . ?
C11G C10 H10 119.4 . . ?
C9O C10 H10 119.4 . . ?
C48 C49 C50J 127.0(4) . . ?
C48 C49 H49 116.5 . . ?
C50J C49 H49 116.5 . . ?
C26I C27 C22U 120.9(4) . . ?
C26I C27 H27 119.6 . . ?
C22U C27 H27 119.6 . . ?
C44E C43 C42H 121.0(4) . . ?
C44E C43 H43 119.5 . . ?
C42H C43 H43 119.5 . . ?
C41N C40 C37Y 122.8(4) . . ?
C41N C40 H40 118.6 . . ?
C37Y C40 H40 118.6 . . ?
C49 C48 C45P 125.9(4) . . ?
C49 C48 H48 117.1 . . ?
C45P C48 H48 117.1 . . ?
C52 C51A C50J 120.4(4) . . ?
C52 C51A H51A 119.8 . . ?
C50J C51A H51A 119.8 . . ?
C15 C16C C17K 120.5(4) . . ?
C15 C16C H16C 119.8 . . ?
C17K C16C H16C 119.8 . . ?
C8H C13D C12R 118.8(4) . . ?
C8H C13D H13D 120.6 . . ?
C12R C13D H13D 120.6 . . ?
C43 C44E C45P 121.8(4) . . ?
C43 C44E H44E 119.1 . . ?
C45P C44E H44E 119.1 . . ?
C56 C61F C60S 120.0(4) . . ?
C56 C61F H61F 120.0 . . ?
C60S C61F H61F 120.0 . . ?
C21R C20G C17K 128.3(4) . . ?
C21R C20G H20G 115.9 . . ?
C17K C20G H20G 115.9 . . ?
O3D C8H C13D 123.6(4) . . ?
O3D C8H C9O 116.0(4) . . ?
C13D C8H C9O 120.4(4) . . ?
C27 C26I C25V 122.3(5) . . ?
C27 C26I H26I 118.8 . . ?
C25V C26I H26I 118.8 . . ?
C19Z C18J C17K 120.9(4) . . ?
C19Z C18J H18J 119.5 . . ?
C17K C18J H18J 119.5 . . ?
N2 C33K C34Q 124.0(4) . . ?
N2 C33K H33K 118.0 . . ?
C34Q C33K H33K 118.0 . . ?
C28N C29L C30L 124.0(5) . . ?
C28N C29L H29L 118.0 . . ?
C30L C29L H29L 118.0 . . ?
O7I C55M O6 122.1(5) . . ?
O7I C55M C56 119.8(5) . . ?
O6 C55M C56 117.9(5) . . ?
C29L C28N C25V 126.7(5) . . ?
C29L C28N H28N 116.7 . . ?
C25V C28N H28N 116.7 . . ?
C10 C9O C8H 119.4(4) . . ?
C10 C9O H9O 120.3 . . ?
C8H C9O H9O 120.3 . . ?
C60S C59P C58C 121.7(5) . . ?
C60S C59P O8E 119.6(5) . . ?
C58C C59P O8E 118.7(5) . . ?
C33K C34Q C30L 119.0(4) . . ?
C33K C34Q H34Q 120.5 . . ?
C30L C34Q H34Q 120.5 . . ?
C20G C21R C22U 125.9(4) . . ?
C20G C21R H21R 117.1 . . ?
C22U C21R H21R 117.1 . . ?
C59P C60S C61F 119.6(5) . . ?
C59P C60S H60S 120.2 . . ?
C61F C60S H60S 120.2 . . ?
C39V C38T C37Y 119.7(4) . . ?
C39V C38T H38T 120.1 . . ?
C37Y C38T H38T 120.1 . . ?
C7 C2U C3 118.0(4) . . ?
C7 C2U C1 122.6(6) . . ?
C3 C2U C1 119.3(5) . . ?
N3 C39V C38T 124.8(4) . . ?
N3 C39V H39V 117.6 . . ?
C38T C39V H39V 117.6 . . ?
C65Q C66W C67Y 121.5(4) . . ?
C65Q C66W H66W 119.2 . . ?
C67Y C66W H66W 119.2 . . ?
C47 C46X C45P 122.6(5) . . ?
C47 C46X H46X 118.7 . . ?
C45P C46X H46X 118.7 . . ?
C62Z C67Y C66W 117.7(5) . . ?
C62Z C67Y H67Y 121.1 . . ?
C66W C67Y H67Y 121.1 . . ?
C63A C62Z O8E 123.8(5) . . ?
C63A C62Z C67Y 120.8(4) . . ?
O8E C62Z C67Y 115.3(5) . . ?
C56 C57 C58C 120.8(5) . . ?
C56 C57 H57 119.6 . . ?
C58C C57 H57 119.6 . . ?
C46X C47 C42H 120.5(4) . . ?
C46X C47 H47 119.7 . . ?
C42H C47 H47 119.7 . . ?
C2U C3 C4 121.4(5) . . ?
C2U C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C6B C5 C4 119.9(5) . . ?
C6B C5 O3D 120.5(5) . . ?
C4 C5 O3D 119.3(6) . . ?
C25V C24 C23 121.4(5) . . ?
C25V C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C23 C22U 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C22U C23 H23 119.3 . . ?
O1B C1 O2B 124.1(7) . . ?
O1B C1 C2U 120.3(7) . . ?
O2B C1 C2U 115.4(6) . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C2U C7 C6B 121.8(5) . . ?
C2U C7 H7 119.1 . . ?
C6B C7 H7 119.1 . . ?
C65Q C64 C63A 121.0(5) . . ?
C65Q C64 H64 119.5 . . ?
C63A C64 H64 119.5 . . ?
C62Z C63A C64 120.2(5) . . ?
C62Z C63A H63A 119.9 . . ?
C64 C63A H63A 119.9 . . ?
C5 C6B C7 119.8(5) . . ?
C5 C6B H6B 120.1 . . ?
C7 C6B H6B 120.1 . . ?
C59P C58C C57 118.5(5) . . ?
C59P C58C H58C 120.7 . . ?
C57 C58C H58C 120.7 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_skd10a
_database_code_depnum_ccdc_archive 'CCDC 1861927'
loop_
_audit_author_name
_audit_author_address
'Dr. Sathish Kumar Kurapati'
;School of Chemistry, University of Hyderabad, Hyderabad 500046, India
India
;
_audit_update_record             
;
2018-12-30 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H48 Cu2 N4 O11'
_chemical_formula_sum            'C68 H48 Cu2 N4 O11'
_chemical_formula_weight         1224.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5686(4)
_cell_length_b                   24.9419(7)
_cell_length_c                   17.0814(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.796(3)
_cell_angle_gamma                90.00
_cell_volume                     5778.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15144
_cell_measurement_theta_min      2.0470
_cell_measurement_theta_max      24.4240

_exptl_crystal_description       rod
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2520
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47106
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10175
_reflns_number_gt                5509
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.22a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.22a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.22a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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     
'calc w=1/[σ²(Fo²)+(0.0653P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10175
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu -0.25056(4) 0.31554(2) 0.23565(3) 0.04541(19) Uani 1 1 d . . .
Cu02 Cu 0.71102(4) 0.83921(2) 0.70883(3) 0.0502(2) Uani 1 1 d . . .
O1 O -0.2491(2) 0.26175(12) 0.3256(2) 0.0631(10) Uani 1 1 d . . .
O2 O -0.3302(3) 0.23294(13) 0.2208(2) 0.0714(11) Uani 1 1 d . . .
N1 N -0.1631(3) 0.37301(14) 0.2948(2) 0.0469(10) Uani 1 1 d . . .
O5 O -0.6850(3) -0.13363(15) 0.3484(2) 0.0856(13) Uani 1 1 d . . .
N3 N -0.1412(3) 0.28375(15) 0.1675(3) 0.0557(11) Uani 1 1 d . . .
N2 N 0.6041(3) 0.80542(15) 0.6352(3) 0.0563(11) Uani 1 1 d . . .
O6 O 0.7763(3) 0.89173(15) 0.6407(2) 0.0906(13) Uani 1 1 d . . .
N4A N 0.6286(3) -0.10746(15) -0.2247(2) 0.0539(11) Uani 1 1 d . . .
O10B O 1.2796(3) 1.28380(15) 0.7023(2) 0.0941(14) Uani 1 1 d . . .
O9C O 1.1962(3) 1.25922(16) 0.8021(3) 0.0969(15) Uani 1 1 d . . .
O3D O -0.3259(3) 0.02147(14) 0.4295(2) 0.1006(15) Uani 1 1 d . . .
O8E O 1.0696(3) 1.07917(16) 0.5567(2) 0.1102(16) Uani 1 1 d . . .
O4F O -0.5974(3) -0.14511(17) 0.2452(3) 0.1086(16) Uani 1 1 d . . .
C25G C 0.2798(3) 0.6360(2) 0.4833(3) 0.0538(13) Uani 1 1 d . . .
C33H C 0.4899(3) 0.73270(19) 0.6216(3) 0.0599(14) Uani 1 1 d . . .
H33H H 0.4588 0.7038 0.6448 0.072 Uiso 1 1 calc R . .
C15I C -0.1633(3) 0.42478(18) 0.2753(3) 0.0542(13) Uani 1 1 d . . .
H15I H -0.2100 0.4367 0.2383 0.065 Uiso 1 1 calc R . .
C2J C -0.3043(3) 0.17116(18) 0.3267(3) 0.0514(13) Uani 1 1 d . . .
C59K C 0.3471(4) 0.0794(2) -0.0709(3) 0.0627(15) Uani 1 1 d . . .
C17L C -0.0264(3) 0.44495(19) 0.3618(3) 0.0508(13) Uani 1 1 d . . .
C1M C -0.2954(4) 0.2250(2) 0.2884(4) 0.0574(14) Uani 1 1 d . . .
C49N C -0.0799(3) 0.24702(19) 0.1985(3) 0.0594(14) Uani 1 1 d . . .
H49N H -0.0861 0.2380 0.2510 0.071 Uiso 1 1 calc R . .
C30O C 0.4699(3) 0.74480(19) 0.5431(3) 0.0521(13) Uani 1 1 d . . .
O7P O 0.8802(4) 0.88616(17) 0.7407(3) 0.1082(15) Uani 1 1 d . . .
C50Q C -0.0078(4) 0.22170(19) 0.1568(4) 0.0620(15) Uani 1 1 d . . .
H50Q H 0.0337 0.1966 0.1811 0.074 Uiso 1 1 calc R . .
C34R C 0.5557(4) 0.7635(2) 0.6649(3) 0.0605(14) Uani 1 1 d . . .
H34R H 0.5672 0.7548 0.7174 0.073 Uiso 1 1 calc R . .
C28S C 0.3534(4) 0.66996(19) 0.5235(3) 0.0610(14) Uani 1 1 d . . .
H28S H 0.3701 0.6603 0.5748 0.073 Uiso 1 1 calc R . .
C45T C 1.1911(4) 1.20242(19) 0.6907(4) 0.0627(15) Uani 1 1 d . . .
C26U C 0.2528(4) 0.5889(2) 0.5198(3) 0.0618(15) Uani 1 1 d . . .
H26U H 0.2824 0.5798 0.5679 0.074 Uiso 1 1 calc R . .
C19V C -0.0960(4) 0.35741(18) 0.3496(3) 0.0577(14) Uani 1 1 d . . .
H19V H -0.0954 0.3218 0.3655 0.069 Uiso 1 1 calc R . .
C11W C -0.5328(4) -0.08787(19) 0.3457(3) 0.0570(14) Uani 1 1 d . . .
C51X C 0.0020(4) 0.2339(2) 0.0791(3) 0.0603(14) Uani 1 1 d . . .
C22Y C 0.1369(4) 0.5671(2) 0.4152(3) 0.0590(14) Uani 1 1 d . . .
C29Z C 0.3994(4) 0.7129(2) 0.4962(3) 0.0616(14) Uani 1 1 d . . .
H29Z H 0.3861 0.7232 0.4446 0.074 Uiso 1 1 calc R . .
C27 C 0.1834(4) 0.5553(2) 0.4864(3) 0.0654(15) Uani 1 1 d . . .
H27 H 0.1670 0.5239 0.5123 0.079 Uiso 1 1 calc R . .
C48 C 1.2243(5) 1.2518(2) 0.7342(5) 0.0776(19) Uani 1 1 d . . .
C64 C 0.5056(4) -0.0379(2) -0.1433(3) 0.0555(13) Uani 1 1 d . . .
C42 C 1.1110(4) 1.1181(2) 0.6054(4) 0.0674(15) Uani 1 1 d . . .
C36 C 0.9117(4) 0.9500(2) 0.6425(3) 0.0633(15) Uani 1 1 d . . .
C16 C -0.0974(3) 0.46175(18) 0.3072(3) 0.0540(13) Uani 1 1 d . . .
H16 H -0.1008 0.4975 0.2921 0.065 Uiso 1 1 calc R . .
C21 C 0.0621(4) 0.5321(2) 0.3784(3) 0.0661(15) Uani 1 1 d . . .
H21 H 0.0221 0.5467 0.3386 0.079 Uiso 1 1 calc R . .
C67 C 0.5689(4) -0.01934(19) -0.1984(3) 0.0653(15) Uani 1 1 d . . .
H67 H 0.5718 0.0171 -0.2093 0.078 Uiso 1 1 calc R . .
C56 C 0.2077(4) 0.1401(2) 0.0086(3) 0.0637(15) Uani 1 1 d . . .
C53 C -0.1303(4) 0.2961(2) 0.0923(3) 0.0691(16) Uani 1 1 d . . .
H53 H -0.1710 0.3222 0.0698 0.083 Uiso 1 1 calc R . .
C20A C 0.0469(4) 0.48132(19) 0.3972(3) 0.0610(14) Uani 1 1 d . . .
H20A H 0.0872 0.4673 0.4372 0.073 Uiso 1 1 calc R . .
C47B C 1.0876(4) 1.1244(2) 0.6825(3) 0.0671(15) Uani 1 1 d . . .
H47B H 1.0456 1.1004 0.7062 0.080 Uiso 1 1 calc R . .
C66C C 0.5686(4) -0.1257(2) -0.1703(3) 0.0641(15) Uani 1 1 d . . .
H66C H 0.5683 -0.1623 -0.1595 0.077 Uiso 1 1 calc R . .
C68D C 0.6281(4) -0.0546(2) -0.2373(3) 0.0656(15) Uani 1 1 d . . .
H68D H 0.6700 -0.0408 -0.2744 0.079 Uiso 1 1 calc R . .
C10E C -0.5616(4) -0.0416(2) 0.3838(3) 0.0613(14) Uani 1 1 d . . .
H10E H -0.6280 -0.0361 0.3933 0.074 Uiso 1 1 calc R . .
C46F C 1.1274(4) 1.1668(2) 0.7239(3) 0.0676(15) Uani 1 1 d . . .
H46F H 1.1107 1.1716 0.7758 0.081 Uiso 1 1 calc R . .
C18G C -0.0291(4) 0.39157(19) 0.3823(3) 0.0608(15) Uani 1 1 d . . .
H18G H 0.0162 0.3787 0.4197 0.073 Uiso 1 1 calc R . .
C3H C -0.2810(4) 0.1637(2) 0.4046(3) 0.0674(16) Uani 1 1 d . . .
H3H H -0.2589 0.1926 0.4349 0.081 Uiso 1 1 calc R . .
C31I C 0.5189(4) 0.7881(2) 0.5133(3) 0.0702(16) Uani 1 1 d . . .
H31I H 0.5079 0.7978 0.4612 0.084 Uiso 1 1 calc R . .
C44J C 1.2149(3) 1.19452(19) 0.6137(4) 0.0660(16) Uani 1 1 d . . .
H44J H 1.2582 1.2182 0.5906 0.079 Uiso 1 1 calc R . .
C55K C 0.1314(4) 0.1680(2) 0.0537(3) 0.0678(16) Uani 1 1 d . . .
H55K H 0.1217 0.1557 0.1043 0.081 Uiso 1 1 calc R . .
C52L C -0.0619(4) 0.2721(2) 0.0465(3) 0.0736(16) Uani 1 1 d . . .
H52L H -0.0581 0.2812 -0.0061 0.088 Uiso 1 1 calc R . .
C58M C 0.3113(4) 0.0622(2) -0.0004(3) 0.0696(16) Uani 1 1 d . . .
H58M H 0.3338 0.0301 0.0213 0.084 Uiso 1 1 calc R . .
C43N C 1.1766(4) 1.1527(2) 0.5697(3) 0.0691(16) Uani 1 1 d . . .
H43N H 1.1940 1.1476 0.5180 0.083 Uiso 1 1 calc R . .
C63O C 0.4373(4) -0.0040(2) -0.1014(3) 0.0655(15) Uani 1 1 d . . .
H63O H 0.4038 -0.0202 -0.0611 0.079 Uiso 1 1 calc R . .
C62P C 0.4177(4) 0.0473(2) -0.1146(3) 0.0685(16) Uani 1 1 d . . .
H62P H 0.4509 0.0643 -0.1545 0.082 Uiso 1 1 calc R . .
C32Q C 0.5852(4) 0.8176(2) 0.5606(3) 0.0691(16) Uani 1 1 d . . .
H32Q H 0.6171 0.8468 0.5390 0.083 Uiso 1 1 calc R . .
C65R C 0.5076(4) -0.0929(2) -0.1295(3) 0.0675(15) Uani 1 1 d . . .
H65R H 0.4669 -0.1075 -0.0922 0.081 Uiso 1 1 calc R . .
C7S C -0.3365(4) 0.1281(2) 0.2838(3) 0.0720(16) Uani 1 1 d . . .
H7S H -0.3536 0.1329 0.2311 0.086 Uiso 1 1 calc R . .
C57T C 0.2432(4) 0.0919(2) 0.0381(3) 0.0680(16) Uani 1 1 d . . .
H57T H 0.2201 0.0794 0.0854 0.082 Uiso 1 1 calc R . .
C54U C 0.0760(4) 0.2084(2) 0.0299(3) 0.0732(16) Uani 1 1 d . . .
H54U H 0.0839 0.2215 -0.0205 0.088 Uiso 1 1 calc R . .
C14V C -0.6075(4) -0.1258(2) 0.3108(4) 0.0668(17) Uani 1 1 d . . .
C37W C 0.8673(4) 0.9879(2) 0.5949(3) 0.0726(16) Uani 1 1 d . . .
H37W H 0.8014 0.9835 0.5796 0.087 Uiso 1 1 calc R . .
C5X C -0.3223(4) 0.0714(2) 0.3936(4) 0.0700(17) Uani 1 1 d . . .
C24Y C 0.2342(4) 0.64833(19) 0.4126(3) 0.0678(16) Uani 1 1 d . . .
H24Y H 0.2508 0.6797 0.3867 0.081 Uiso 1 1 calc R . .
C8Z C -0.3963(5) -0.0145(2) 0.3988(4) 0.0758(18) Uani 1 1 d . . .
C35 C 0.8514(5) 0.9051(2) 0.6760(4) 0.0699(17) Uani 1 1 d . . .
C39 C 1.0169(6) 1.0366(2) 0.5890(4) 0.0769(18) Uani 1 1 d . . .
C9 C -0.4934(5) -0.0037(2) 0.4078(3) 0.0699(16) Uani 1 1 d . . .
H9 H -0.5134 0.0286 0.4296 0.084 Uiso 1 1 calc R . .
C60 C 0.3128(4) 0.1280(2) -0.1005(4) 0.0822(18) Uani 1 1 d . . .
H60 H 0.3364 0.1406 -0.1477 0.099 Uiso 1 1 calc R . .
C41 C 1.0094(4) 0.9552(2) 0.6600(3) 0.0750(17) Uani 1 1 d . . .
H41 H 1.0413 0.9292 0.6906 0.090 Uiso 1 1 calc R . .
C23 C 0.1642(4) 0.61453(19) 0.3798(3) 0.0725(17) Uani 1 1 d . . .
H23 H 0.1340 0.6239 0.3321 0.087 Uiso 1 1 calc R . .
C4 C -0.2902(4) 0.1135(2) 0.4386(3) 0.0765(18) Uani 1 1 d . . .
H4 H -0.2746 0.1085 0.4915 0.092 Uiso 1 1 calc R . .
C61 C 0.2445(4) 0.1581(2) -0.0616(4) 0.0778(17) Uani 1 1 d . . .
H61 H 0.2230 0.1907 -0.0825 0.093 Uiso 1 1 calc R . .
C12 C -0.4348(4) -0.0966(2) 0.3371(4) 0.0812(19) Uani 1 1 d . . .
H12 H -0.4144 -0.1275 0.3120 0.097 Uiso 1 1 calc R . .
C40 C 1.0625(4) 0.9987(3) 0.6329(4) 0.0791(18) Uani 1 1 d . . .
H40 H 1.1296 1.0016 0.6451 0.095 Uiso 1 1 calc R . .
C38A C 0.9179(5) 1.0327(2) 0.5691(3) 0.0787(17) Uani 1 1 d . . .
H38A H 0.8860 1.0591 0.5394 0.094 Uiso 1 1 calc R . .
C6B C -0.3442(4) 0.0780(2) 0.3162(4) 0.087(2) Uani 1 1 d . . .
H6B H -0.3642 0.0489 0.2855 0.105 Uiso 1 1 calc R . .
C13C C -0.3655(4) -0.0607(2) 0.3647(4) 0.094(2) Uani 1 1 d . . .
H13C H -0.2986 -0.0678 0.3602 0.113 Uiso 1 1 calc R . .
O11 O 0.0241(8) 0.2912(5) 0.8691(7) 0.383(6) Uani 1 1 d . . .


_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
Cu01 O1 2.040(3) . ?
Cu01 N3 2.072(4) . ?
Cu01 O5 2.086(4) 2_455 ?
Cu01 N1 2.100(4) . ?
Cu01 O4F 2.317(4) 2_455 ?
Cu01 O2 2.336(3) . ?
Cu01 C1M 2.513(5) . ?
Cu01 C14V 2.526(5) 2_455 ?
Cu02 O6 1.980(4) . ?
Cu02 O10B 2.053(4) 2_746 ?
Cu02 N2 2.069(4) . ?
Cu02 N4A 2.094(4) 1_566 ?
Cu02 O9C 2.370(4) 2_746 ?
Cu02 C48 2.534(7) 2_746 ?
O1 C1M 1.270(5) . ?
O2 C1M 1.249(6) . ?
N1 C15I 1.334(5) . ?
N1 C19V 1.342(5) . ?
O5 C14V 1.264(6) . ?
O5 Cu01 2.086(4) 2_445 ?
N3 C53 1.334(6) . ?
N3 C49N 1.336(5) . ?
N2 C32Q 1.328(6) . ?
N2 C34R 1.344(6) . ?
O6 C35 1.215(7) . ?
N4A C66C 1.336(6) . ?
N4A C68D 1.336(5) . ?
N4A Cu02 2.094(4) 1_544 ?
O10B C48 1.235(7) . ?
O10B Cu02 2.053(4) 2_756 ?
O9C C48 1.246(7) . ?
O9C Cu02 2.370(4) 2_756 ?
O3D C5X 1.390(5) . ?
O3D C8Z 1.400(6) . ?
O8E C42 1.386(6) . ?
O8E C39 1.403(6) . ?
O4F C14V 1.230(6) . ?
O4F Cu01 2.317(4) 2_445 ?
C25G C24Y 1.376(6) . ?
C25G C26U 1.385(6) . ?
C25G C28S 1.463(6) . ?
C33H C34R 1.375(6) . ?
C33H C30O 1.394(6) . ?
C33H H33H 0.9300 . ?
C15I C16 1.384(6) . ?
C15I H15I 0.9300 . ?
C2J C7S 1.364(6) . ?
C2J C3H 1.369(6) . ?
C2J C1M 1.501(6) . ?
C59K C58M 1.381(7) . ?
C59K C60 1.389(6) . ?
C59K C62P 1.470(7) . ?
C17L C18G 1.378(6) . ?
C17L C16 1.385(6) . ?
C17L C20A 1.463(6) . ?
C49N C50Q 1.381(6) . ?
C49N H49N 0.9300 . ?
C30O C31I 1.374(6) . ?
C30O C29Z 1.463(6) . ?
O7P C35 1.252(6) . ?
C50Q C51X 1.374(7) . ?
C50Q H50Q 0.9300 . ?
C34R H34R 0.9300 . ?
C28S C29Z 1.332(6) . ?
C28S H28S 0.9300 . ?
C45T C46F 1.374(7) . ?
C45T C44J 1.378(7) . ?
C45T C48 1.500(8) . ?
C26U C27 1.371(6) . ?
C26U H26U 0.9300 . ?
C19V C18G 1.353(6) . ?
C19V H19V 0.9300 . ?
C11W C12 1.359(7) . ?
C11W C10E 1.388(6) . ?
C11W C14V 1.497(7) . ?
C51X C52L 1.391(6) . ?
C51X C54U 1.475(7) . ?
C22Y C23 1.383(6) . ?
C22Y C27 1.385(6) . ?
C22Y C21 1.466(6) . ?
C29Z H29Z 0.9300 . ?
C27 H27 0.9300 . ?
C48 Cu02 2.534(7) 2_756 ?
C64 C67 1.373(6) . ?
C64 C65R 1.391(6) . ?
C64 C63O 1.459(6) . ?
C42 C47B 1.373(7) . ?
C42 C43N 1.393(6) . ?
C36 C41 1.355(7) . ?
C36 C37W 1.374(7) . ?
C36 C35 1.511(7) . ?
C16 H16 0.9300 . ?
C21 C20A 1.325(6) . ?
C21 H21 0.9300 . ?
C67 C68D 1.376(6) . ?
C67 H67 0.9300 . ?
C56 C57T 1.382(6) . ?
C56 C61 1.389(7) . ?
C56 C55K 1.484(7) . ?
C53 C52L 1.370(6) . ?
C53 H53 0.9300 . ?
C20A H20A 0.9300 . ?
C47B C46F 1.374(6) . ?
C47B H47B 0.9300 . ?
C66C C65R 1.371(6) . ?
C66C H66C 0.9300 . ?
C68D H68D 0.9300 . ?
C10E C9 1.376(6) . ?
C10E H10E 0.9300 . ?
C46F H46F 0.9300 . ?
C18G H18G 0.9300 . ?
C3H C4 1.389(6) . ?
C3H H3H 0.9300 . ?
C31I C32Q 1.399(6) . ?
C31I H31I 0.9300 . ?
C44J C43N 1.378(7) . ?
C44J H44J 0.9300 . ?
C55K C54U 1.313(6) . ?
C55K H55K 0.9300 . ?
C52L H52L 0.9300 . ?
C58M C57T 1.368(6) . ?
C58M H58M 0.9300 . ?
C43N H43N 0.9300 . ?
C63O C62P 1.326(6) . ?
C63O H63O 0.9300 . ?
C62P H62P 0.9300 . ?
C32Q H32Q 0.9300 . ?
C65R H65R 0.9300 . ?
C7S C6B 1.374(6) . ?
C7S H7S 0.9300 . ?
C57T H57T 0.9300 . ?
C54U H54U 0.9300 . ?
C14V Cu01 2.526(5) 2_445 ?
C37W C38A 1.389(7) . ?
C37W H37W 0.9300 . ?
C5X C6B 1.355(7) . ?
C5X C4 1.364(7) . ?
C24Y C23 1.376(6) . ?
C24Y H24Y 0.9300 . ?
C8Z C9 1.359(7) . ?
C8Z C13C 1.365(7) . ?
C39 C40 1.345(7) . ?
C39 C38A 1.379(7) . ?
C9 H9 0.9300 . ?
C60 C61 1.380(7) . ?
C60 H60 0.9300 . ?
C41 C40 1.390(7) . ?
C41 H41 0.9300 . ?
C23 H23 0.9300 . ?
C4 H4 0.9300 . ?
C61 H61 0.9300 . ?
C12 C13C 1.370(7) . ?
C12 H12 0.9300 . ?
C40 H40 0.9300 . ?
C38A H38A 0.9300 . ?
C6B H6B 0.9300 . ?
C13C H13C 0.9300 . ?

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 Cu01 N3 100.45(15) . . ?
O1 Cu01 O5 155.78(15) . 2_455 ?
N3 Cu01 O5 97.94(17) . 2_455 ?
O1 Cu01 N1 95.39(14) . . ?
N3 Cu01 N1 97.35(15) . . ?
O5 Cu01 N1 97.75(14) 2_455 . ?
O1 Cu01 O4F 99.22(15) . 2_455 ?
N3 Cu01 O4F 153.85(17) . 2_455 ?
O5 Cu01 O4F 58.91(15) 2_455 2_455 ?
N1 Cu01 O4F 97.77(15) . 2_455 ?
O1 Cu01 O2 59.69(12) . . ?
N3 Cu01 O2 86.48(14) . . ?
O5 Cu01 O2 106.19(14) 2_455 . ?
N1 Cu01 O2 155.02(14) . . ?
O4F Cu01 O2 88.74(14) 2_455 . ?
O1 Cu01 C1M 30.19(14) . . ?
N3 Cu01 C1M 92.50(16) . . ?
O5 Cu01 C1M 133.75(18) 2_455 . ?
N1 Cu01 C1M 125.46(17) . . ?
O4F Cu01 C1M 95.92(15) 2_455 . ?
O2 Cu01 C1M 29.57(13) . . ?
O1 Cu01 C14V 127.3(2) . 2_455 ?
N3 Cu01 C14V 126.7(2) . 2_455 ?
O5 Cu01 C14V 29.92(17) 2_455 2_455 ?
N1 Cu01 C14V 99.78(15) . 2_455 ?
O4F Cu01 C14V 29.01(16) 2_455 2_455 ?
O2 Cu01 C14V 97.52(15) . 2_455 ?
C1M Cu01 C14V 116.20(19) . 2_455 ?
O6 Cu02 O10B 149.44(18) . 2_746 ?
O6 Cu02 N2 103.32(18) . . ?
O10B Cu02 N2 101.59(16) 2_746 . ?
O6 Cu02 N4A 98.90(16) . 1_566 ?
O10B Cu02 N4A 92.80(16) 2_746 1_566 ?
N2 Cu02 N4A 102.25(15) . 1_566 ?
O6 Cu02 O9C 105.19(17) . 2_746 ?
O10B Cu02 O9C 58.04(16) 2_746 2_746 ?
N2 Cu02 O9C 88.46(15) . 2_746 ?
N4A Cu02 O9C 150.62(18) 1_566 2_746 ?
O6 Cu02 C48 129.7(2) . 2_746 ?
O10B Cu02 C48 28.87(19) 2_746 2_746 ?
N2 Cu02 C48 96.34(17) . 2_746 ?
N4A Cu02 C48 121.5(2) 1_566 2_746 ?
O9C Cu02 C48 29.18(17) 2_746 2_746 ?
C1M O1 Cu01 96.0(3) . . ?
C1M O2 Cu01 83.1(3) . . ?
C15I N1 C19V 116.8(4) . . ?
C15I N1 Cu01 123.0(3) . . ?
C19V N1 Cu01 119.9(3) . . ?
C14V O5 Cu01 94.7(4) . 2_445 ?
C53 N3 C49N 117.0(4) . . ?
C53 N3 Cu01 123.8(3) . . ?
C49N N3 Cu01 119.1(4) . . ?
C32Q N2 C34R 117.2(4) . . ?
C32Q N2 Cu02 127.0(4) . . ?
C34R N2 Cu02 115.5(4) . . ?
C35 O6 Cu02 105.9(4) . . ?
C66C N4A C68D 116.7(4) . . ?
C66C N4A Cu02 120.5(3) . 1_544 ?
C68D N4A Cu02 122.7(3) . 1_544 ?
C48 O10B Cu02 97.7(5) . 2_756 ?
C48 O9C Cu02 82.8(4) . 2_756 ?
C5X O3D C8Z 116.2(4) . . ?
C42 O8E C39 119.8(4) . . ?
C14V O4F Cu01 85.0(4) . 2_445 ?
C24Y C25G C26U 117.9(5) . . ?
C24Y C25G C28S 124.3(5) . . ?
C26U C25G C28S 117.8(5) . . ?
C34R C33H C30O 120.1(5) . . ?
C34R C33H H33H 120.0 . . ?
C30O C33H H33H 120.0 . . ?
N1 C15I C16 123.4(4) . . ?
N1 C15I H15I 118.3 . . ?
C16 C15I H15I 118.3 . . ?
C7S C2J C3H 118.4(5) . . ?
C7S C2J C1M 119.9(5) . . ?
C3H C2J C1M 121.7(5) . . ?
C58M C59K C60 117.8(5) . . ?
C58M C59K C62P 121.8(5) . . ?
C60 C59K C62P 120.4(5) . . ?
C18G C17L C16 116.1(4) . . ?
C18G C17L C20A 121.2(4) . . ?
C16 C17L C20A 122.7(4) . . ?
O2 C1M O1 121.0(5) . . ?
O2 C1M C2J 120.8(5) . . ?
O1 C1M C2J 118.2(5) . . ?
O2 C1M Cu01 67.4(3) . . ?
O1 C1M Cu01 53.9(2) . . ?
C2J C1M Cu01 169.8(4) . . ?
N3 C49N C50Q 123.4(5) . . ?
N3 C49N H49N 118.3 . . ?
C50Q C49N H49N 118.3 . . ?
C31I C30O C33H 116.4(5) . . ?
C31I C30O C29Z 122.7(5) . . ?
C33H C30O C29Z 120.9(5) . . ?
C51X C50Q C49N 119.3(5) . . ?
C51X C50Q H50Q 120.4 . . ?
C49N C50Q H50Q 120.4 . . ?
N2 C34R C33H 123.3(5) . . ?
N2 C34R H34R 118.4 . . ?
C33H C34R H34R 118.4 . . ?
C29Z C28S C25G 128.5(5) . . ?
C29Z C28S H28S 115.8 . . ?
C25G C28S H28S 115.8 . . ?
C46F C45T C44J 118.1(5) . . ?
C46F C45T C48 120.5(6) . . ?
C44J C45T C48 121.0(6) . . ?
C27 C26U C25G 121.3(5) . . ?
C27 C26U H26U 119.4 . . ?
C25G C26U H26U 119.4 . . ?
N1 C19V C18G 122.5(4) . . ?
N1 C19V H19V 118.7 . . ?
C18G C19V H19V 118.7 . . ?
C12 C11W C10E 118.3(5) . . ?
C12 C11W C14V 120.5(5) . . ?
C10E C11W C14V 121.1(5) . . ?
C50Q C51X C52L 117.4(5) . . ?
C50Q C51X C54U 122.9(5) . . ?
C52L C51X C54U 119.7(5) . . ?
C23 C22Y C27 116.5(5) . . ?
C23 C22Y C21 120.8(5) . . ?
C27 C22Y C21 122.7(5) . . ?
C28S C29Z C30O 123.5(5) . . ?
C28S C29Z H29Z 118.3 . . ?
C30O C29Z H29Z 118.3 . . ?
C26U C27 C22Y 121.5(5) . . ?
C26U C27 H27 119.2 . . ?
C22Y C27 H27 119.2 . . ?
O10B C48 O9C 121.4(7) . . ?
O10B C48 C45T 119.3(7) . . ?
O9C C48 C45T 119.3(6) . . ?
O10B C48 Cu02 53.4(3) . 2_756 ?
O9C C48 Cu02 68.1(4) . 2_756 ?
C45T C48 Cu02 172.6(6) . 2_756 ?
C67 C64 C65R 116.0(5) . . ?
C67 C64 C63O 124.2(5) . . ?
C65R C64 C63O 119.8(5) . . ?
C47B C42 O8E 123.7(5) . . ?
C47B C42 C43N 121.2(5) . . ?
O8E C42 C43N 115.0(5) . . ?
C41 C36 C37W 118.3(5) . . ?
C41 C36 C35 121.6(6) . . ?
C37W C36 C35 120.1(6) . . ?
C15I C16 C17L 119.4(4) . . ?
C15I C16 H16 120.3 . . ?
C17L C16 H16 120.3 . . ?
C20A C21 C22Y 125.2(5) . . ?
C20A C21 H21 117.4 . . ?
C22Y C21 H21 117.4 . . ?
C64 C67 C68D 120.2(5) . . ?
C64 C67 H67 119.9 . . ?
C68D C67 H67 119.9 . . ?
C57T C56 C61 117.7(5) . . ?
C57T C56 C55K 117.4(6) . . ?
C61 C56 C55K 124.9(5) . . ?
N3 C53 C52L 123.1(5) . . ?
N3 C53 H53 118.5 . . ?
C52L C53 H53 118.5 . . ?
C21 C20A C17L 126.9(5) . . ?
C21 C20A H20A 116.5 . . ?
C17L C20A H20A 116.5 . . ?
C42 C47B C46F 118.9(5) . . ?
C42 C47B H47B 120.5 . . ?
C46F C47B H47B 120.5 . . ?
N4A C66C C65R 122.7(5) . . ?
N4A C66C H66C 118.6 . . ?
C65R C66C H66C 118.6 . . ?
N4A C68D C67 123.6(5) . . ?
N4A C68D H68D 118.2 . . ?
C67 C68D H68D 118.2 . . ?
C9 C10E C11W 121.0(5) . . ?
C9 C10E H10E 119.5 . . ?
C11W C10E H10E 119.5 . . ?
C47B C46F C45T 121.8(5) . . ?
C47B C46F H46F 119.1 . . ?
C45T C46F H46F 119.1 . . ?
C19V C18G C17L 121.8(5) . . ?
C19V C18G H18G 119.1 . . ?
C17L C18G H18G 119.1 . . ?
C2J C3H C4 120.5(5) . . ?
C2J C3H H3H 119.8 . . ?
C4 C3H H3H 119.8 . . ?
C30O C31I C32Q 120.5(5) . . ?
C30O C31I H31I 119.7 . . ?
C32Q C31I H31I 119.7 . . ?
C43N C44J C45T 122.2(5) . . ?
C43N C44J H44J 118.9 . . ?
C45T C44J H44J 118.9 . . ?
C54U C55K C56 126.9(6) . . ?
C54U C55K H55K 116.5 . . ?
C56 C55K H55K 116.5 . . ?
C53 C52L C51X 119.7(5) . . ?
C53 C52L H52L 120.1 . . ?
C51X C52L H52L 120.1 . . ?
C57T C58M C59K 120.8(5) . . ?
C57T C58M H58M 119.6 . . ?
C59K C58M H58M 119.6 . . ?
C44J C43N C42 117.7(5) . . ?
C44J C43N H43N 121.1 . . ?
C42 C43N H43N 121.1 . . ?
C62P C63O C64 127.1(5) . . ?
C62P C63O H63O 116.4 . . ?
C64 C63O H63O 116.4 . . ?
C63O C62P C59K 124.8(5) . . ?
C63O C62P H62P 117.6 . . ?
C59K C62P H62P 117.6 . . ?
N2 C32Q C31I 122.5(5) . . ?
N2 C32Q H32Q 118.8 . . ?
C31I C32Q H32Q 118.8 . . ?
C66C C65R C64 120.8(5) . . ?
C66C C65R H65R 119.6 . . ?
C64 C65R H65R 119.6 . . ?
C2J C7S C6B 121.8(5) . . ?
C2J C7S H7S 119.1 . . ?
C6B C7S H7S 119.1 . . ?
C58M C57T C56 121.9(6) . . ?
C58M C57T H57T 119.0 . . ?
C56 C57T H57T 119.0 . . ?
C55K C54U C51X 123.2(6) . . ?
C55K C54U H54U 118.4 . . ?
C51X C54U H54U 118.4 . . ?
O4F C14V O5 121.4(6) . . ?
O4F C14V C11W 121.1(6) . . ?
O5 C14V C11W 117.2(6) . . ?
O4F C14V Cu01 66.0(3) . 2_445 ?
O5 C14V Cu01 55.4(3) . 2_445 ?
C11W C14V Cu01 172.3(5) . 2_445 ?
C36 C37W C38A 121.9(6) . . ?
C36 C37W H37W 119.1 . . ?
C38A C37W H37W 119.1 . . ?
C6B C5X C4 120.8(5) . . ?
C6B C5X O3D 122.0(5) . . ?
C4 C5X O3D 117.1(5) . . ?
C23 C24Y C25G 120.4(5) . . ?
C23 C24Y H24Y 119.8 . . ?
C25G C24Y H24Y 119.8 . . ?
C9 C8Z C13C 121.8(5) . . ?
C9 C8Z O3D 118.9(6) . . ?
C13C C8Z O3D 119.2(6) . . ?
O6 C35 O7P 124.6(6) . . ?
O6 C35 C36 118.1(6) . . ?
O7P C35 C36 117.2(6) . . ?
C40 C39 C38A 121.0(6) . . ?
C40 C39 O8E 121.3(7) . . ?
C38A C39 O8E 117.5(7) . . ?
C8Z C9 C10E 118.4(5) . . ?
C8Z C9 H9 120.8 . . ?
C10E C9 H9 120.8 . . ?
C61 C60 C59K 121.4(6) . . ?
C61 C60 H60 119.3 . . ?
C59K C60 H60 119.3 . . ?
C36 C41 C40 120.9(6) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C24Y C23 C22Y 122.4(5) . . ?
C24Y C23 H23 118.8 . . ?
C22Y C23 H23 118.8 . . ?
C5X C4 C3H 119.3(5) . . ?
C5X C4 H4 120.3 . . ?
C3H C4 H4 120.3 . . ?
C60 C61 C56 120.3(5) . . ?
C60 C61 H61 119.8 . . ?
C56 C61 H61 119.8 . . ?
C11W C12 C13C 121.5(5) . . ?
C11W C12 H12 119.3 . . ?
C13C C12 H12 119.3 . . ?
C39 C40 C41 120.0(6) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C38A C37W 117.8(6) . . ?
C39 C38A H38A 121.1 . . ?
C37W C38A H38A 121.1 . . ?
C5X C6B C7S 119.1(5) . . ?
C5X C6B H6B 120.4 . . ?
C7S C6B H6B 120.4 . . ?
C8Z C13C C12 118.8(6) . . ?
C8Z C13C H13C 120.6 . . ?
C12 C13C H13C 120.6 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_tr2
_database_code_depnum_ccdc_archive 'CCDC 1861948'
loop_
_audit_author_name
_audit_author_address
'Dr. Sathish Kumar Kurapati'
;School of Chemistry, University of Hyderabad, Hyderabad 500046, India
India
;
_audit_update_record             
;
2018-08-14 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Compound 3'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H12 Cu N O5'
_chemical_formula_sum            'C24 H12 Cu N O5'
_chemical_formula_weight         457.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   16.174(2)
_cell_length_b                   16.174(2)
_cell_length_c                   16.357(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4279.0(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.24

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52011
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         27.59
_reflns_number_total             4907
_reflns_number_gt                4329
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.0629P)²+28.7652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.99(3)
_refine_ls_number_reflns         4907
_refine_ls_number_parameters     280
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44215(4) 0.44211(4) 0.09202(5) 0.02355(16) Uani 1 1 d . . .
N1 N 0.3476(3) 0.3478(3) 0.0919(5) 0.0399(11) Uani 1 1 d . . .
O2 O 0.5142(3) 0.3963(3) 0.1809(2) 0.0340(10) Uani 1 1 d . . .
O1 O 0.3956(3) 0.5139(3) 0.0031(2) 0.0337(10) Uani 1 1 d . . .
O5 O 0.3878(3) 0.5072(3) 0.1747(2) 0.0333(9) Uani 1 1 d . . .
O4 O 0.5071(3) 0.3868(3) 0.0096(2) 0.0316(9) Uani 1 1 d . . .
C7 C 0.6940(4) 0.4302(4) 0.3085(3) 0.0359(14) Uani 1 1 d . . .
H7 H 0.7123 0.4797 0.2857 0.043 Uiso 1 1 calc R . .
C1 C 0.5798(4) 0.4298(4) 0.2050(3) 0.0279(12) Uani 1 1 d . . .
C8 C 0.4296(4) 0.5805(4) -0.0218(3) 0.0279(12) Uani 1 1 d . . .
C3 C 0.5975(4) 0.3183(4) 0.3093(3) 0.0405(15) Uani 1 1 d . . .
H3 H 0.5513 0.2921 0.2876 0.049 Uiso 1 1 calc R . .
C11 C 0.3957(4) 0.7367(5) -0.1900(3) 0.0431(16) Uani 1 1 d . . .
H11 H 0.4210 0.7836 -0.2113 0.052 Uiso 1 1 calc R . .
C10 C 0.4311(4) 0.6937(4) -0.1248(3) 0.0354(14) Uani 1 1 d . . .
H10 H 0.4807 0.7118 -0.1023 0.043 Uiso 1 1 calc R . .
C9 C 0.3922(4) 0.6237(4) -0.0932(3) 0.0335(13) Uani 1 1 d . . .
C13 C 0.2833(5) 0.6400(5) -0.1911(4) 0.0477(18) Uani 1 1 d . . .
H13 H 0.2334 0.6222 -0.2132 0.057 Uiso 1 1 calc R . .
C2 C 0.6240(4) 0.3920(4) 0.2766(3) 0.0355(14) Uani 1 1 d . . .
C14 C 0.3189(4) 0.5975(5) -0.1258(3) 0.0403(15) Uani 1 1 d . . .
H14 H 0.2926 0.5512 -0.1044 0.048 Uiso 1 1 calc R . .
C4 C 0.6396(5) 0.2827(5) 0.3747(4) 0.0456(17) Uani 1 1 d . . .
H4 H 0.6218 0.2327 0.3966 0.055 Uiso 1 1 calc R . .
C5 C 0.7077(5) 0.3223(4) 0.4065(4) 0.0449(17) Uani 1 1 d . . .
C12 C 0.3223(4) 0.7077(5) -0.2221(4) 0.0444(17) Uani 1 1 d . . .
C6 C 0.7373(5) 0.3959(4) 0.3739(3) 0.0422(16) Uani 1 1 d . . .
H6 H 0.7843 0.4213 0.3950 0.051 Uiso 1 1 calc R . .
O3 O 0.7498(5) 0.2790(3) 0.4669(3) 0.0563(15) Uani 1 1 d . . .
C17 C 0.2253(5) 0.2265(5) 0.0918(8) 0.075(3) Uani 1 1 d . . .
C18 C 0.3036(7) 0.2099(6) 0.1048(16) 0.141(8) Uani 1 1 d . . .
H18 H 0.3195 0.1555 0.1146 0.169 Uiso 1 1 calc R . .
C16 C 0.2097(6) 0.3040(7) 0.0750(15) 0.128(7) Uani 1 1 d . . .
H16 H 0.1560 0.3196 0.0616 0.153 Uiso 1 1 calc R . .
C19 C 0.3634(6) 0.2716(5) 0.1042(11) 0.120(5) Uani 1 1 d . . .
H19 H 0.4181 0.2565 0.1133 0.144 Uiso 1 1 calc R . .
C15 C 0.2718(5) 0.3637(6) 0.0768(10) 0.111(5) Uani 1 1 d . . .
H15 H 0.2572 0.4183 0.0664 0.133 Uiso 1 1 calc R . .
C21 C 0.1265(10) 0.1265(10) 0.094(3) 0.245(12) Uani 1 1 d . . .
C20 C 0.1606(7) 0.1607(7) 0.0924(12) 0.112(4) Uani 1 1 d . . .
C23 C 0.0390(14) 0.0210(13) 0.111(4) 0.69(6) Uani 1 1 d . . .
C22 C 0.0623(10) 0.0560(14) 0.074(3) 0.32(3) Uani 1 1 d . . .
C24 C 0.0122(19) 0.0586(14) 0.156(2) 0.28(2) Uani 1 1 d . . .


_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 O5 1.927(4) . ?
Cu1 O4 1.929(4) . ?
Cu1 O2 2.004(4) . ?
Cu1 O1 2.008(4) . ?
Cu1 N1 2.159(4) . ?
Cu1 Cu1 2.6473(11) 6_554 ?
N1 C19 1.275(10) . ?
N1 C15 1.277(10) . ?
O2 C1 1.255(7) . ?
O1 C8 1.276(7) . ?
O5 C1 1.247(7) 6_554 ?
O4 C8 1.262(7) 6_554 ?
C7 C2 1.391(9) . ?
C7 C6 1.395(8) . ?
C1 O5 1.247(7) 6_554 ?
C1 C2 1.504(8) . ?
C8 O4 1.262(7) 6_554 ?
C8 C9 1.490(8) . ?
C3 C2 1.374(9) . ?
C3 C4 1.392(9) . ?
C11 C12 1.381(10) . ?
C11 C10 1.397(8) . ?
C10 C9 1.393(9) . ?
C9 C14 1.368(9) . ?
C13 C12 1.362(11) . ?
C13 C14 1.393(9) . ?
C4 C5 1.377(10) . ?
C5 C6 1.389(10) . ?
C5 O3 1.391(8) . ?
C12 O3 1.399(8) 8_463 ?
O3 C12 1.399(8) 7_645 ?
C17 C16 1.309(16) . ?
C17 C18 1.313(16) . ?
C17 C20 1.491(9) . ?
C18 C19 1.391(9) . ?
C16 C15 1.393(9) . ?
C21 C20 0.782(11) . ?
C21 C22 1.58(3) . ?
C23 C22 0.91(6) . ?
C23 C24 1.04(5) . ?
C23 C23 1.43(3) 6_444 ?
C23 C24 1.70(4) 6_444 ?
C22 C24 1.56(6) . ?
C24 C23 1.70(4) 6_444 ?
C24 C24 1.94(4) 6_444 ?

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
O5 Cu1 O4 173.07(19) . . ?
O5 Cu1 O2 87.61(19) . . ?
O4 Cu1 O2 91.08(16) . . ?
O5 Cu1 O1 91.20(16) . . ?
O4 Cu1 O1 88.07(19) . . ?
O2 Cu1 O1 163.14(16) . . ?
O5 Cu1 N1 93.6(2) . . ?
O4 Cu1 N1 93.3(2) . . ?
O2 Cu1 N1 98.7(2) . . ?
O1 Cu1 N1 98.2(2) . . ?
O5 Cu1 Cu1 86.33(13) . 6_554 ?
O4 Cu1 Cu1 86.74(12) . 6_554 ?
O2 Cu1 Cu1 81.40(12) . 6_554 ?
O1 Cu1 Cu1 81.73(12) . 6_554 ?
N1 Cu1 Cu1 179.9(2) . 6_554 ?
C19 N1 C15 114.7(6) . . ?
C19 N1 Cu1 122.7(5) . . ?
C15 N1 Cu1 122.6(5) . . ?
C1 O2 Cu1 124.0(4) . . ?
C8 O1 Cu1 123.9(4) . . ?
C1 O5 Cu1 122.2(4) 6_554 . ?
C8 O4 Cu1 122.1(4) 6_554 . ?
C2 C7 C6 121.2(6) . . ?
O5 C1 O2 125.7(6) 6_554 . ?
O5 C1 C2 116.2(5) 6_554 . ?
O2 C1 C2 118.1(5) . . ?
O4 C8 O1 125.0(5) 6_554 . ?
O4 C8 C9 116.8(5) 6_554 . ?
O1 C8 C9 118.2(5) . . ?
C2 C3 C4 120.3(6) . . ?
C12 C11 C10 118.3(6) . . ?
C9 C10 C11 120.2(6) . . ?
C14 C9 C10 119.9(6) . . ?
C14 C9 C8 120.8(5) . . ?
C10 C9 C8 119.3(5) . . ?
C12 C13 C14 119.4(6) . . ?
C3 C2 C7 119.6(6) . . ?
C3 C2 C1 120.5(5) . . ?
C7 C2 C1 119.8(5) . . ?
C9 C14 C13 120.2(7) . . ?
C5 C4 C3 119.2(6) . . ?
C4 C5 C6 122.0(6) . . ?
C4 C5 O3 115.3(6) . . ?
C6 C5 O3 122.4(7) . . ?
C13 C12 C11 122.0(6) . . ?
C13 C12 O3 115.4(6) . 8_463 ?
C11 C12 O3 122.4(7) . 8_463 ?
C5 C6 C7 117.6(6) . . ?
C5 O3 C12 119.7(5) . 7_645 ?
C16 C17 C18 114.5(6) . . ?
C16 C17 C20 123.4(11) . . ?
C18 C17 C20 122.0(11) . . ?
C17 C18 C19 121.6(10) . . ?
C17 C16 C15 121.4(10) . . ?
N1 C19 C18 123.8(9) . . ?
N1 C15 C16 123.9(9) . . ?
C20 C21 C22 165(5) . . ?
C21 C20 C17 178(4) . . ?
C22 C23 C24 106(3) . . ?
C22 C23 C23 131(5) . 6_444 ?
C24 C23 C23 85(3) . 6_444 ?
C22 C23 C24 164(5) . 6_444 ?
C24 C23 C24 86(3) . 6_444 ?
C23 C23 C24 37.8(16) 6_444 6_444 ?
C23 C22 C21 126(6) . . ?
C23 C22 C24 40(2) . . ?
C21 C22 C24 98(3) . . ?
C23 C24 C22 34(3) . . ?
C23 C24 C23 57(3) . 6_444 ?
C22 C24 C23 82(3) . 6_444 ?
C23 C24 C24 61(2) . 6_444 ?
C22 C24 C24 94.6(18) . 6_444 ?
C23 C24 C24 32.6(16) 6_444 6_444 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.081
