# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_CuL2
_audit_block_doi                 10.5517/ccdc.csd.cc259nkq
_database_code_depnum_ccdc_archive 'CCDC 2005283'
loop_
_audit_author_name
_audit_author_address
'Akhilesh Kumar singh'
;Indian Institute of Technology Bhubaneswar
India
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H42 Cu N10, 2(Cl O4)'
_chemical_formula_sum            'C54 H42 Cl2 Cu N10 O8'
_chemical_formula_weight         1093.41

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'
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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7417(12)
_cell_length_b                   14.0648(17)
_cell_length_c                   20.075(2)
_cell_angle_alpha                88.855(5)
_cell_angle_beta                 81.308(5)
_cell_angle_gamma                67.828(5)
_cell_volume                     2774.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    13747
_cell_measurement_theta_min      2.423
_cell_measurement_theta_max      28.299

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             1126
_exptl_transmission_factor_min   0.996
_exptl_transmission_factor_max   0.996
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.551
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'Bruker D8 Venture photon 100 CMOS detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100256
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.423
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13747
_reflns_number_gt                9630
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SHELXL'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SIR-2019
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0741P)²+1.0868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13747
_refine_ls_number_parameters     680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_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_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
C31 C 1.0144(2) 0.45106(18) 0.84735(11) 0.0421(5) Uani 1 1 d . . . . .
Cu1 Cu 0.80748(3) 0.67779(2) 0.72274(2) 0.04235(9) Uani 1 1 d . . . . .
Cl1 Cl 0.34763(7) 0.52670(6) 0.64932(4) 0.06560(19) Uani 1 1 d . . . . .
C33 C 0.8835(2) 0.64430(17) 0.85512(11) 0.0423(5) Uani 1 1 d . . . . .
Cl2 Cl 0.65721(12) 0.93059(6) 0.13246(4) 0.0898(3) Uani 1 1 d . . . . .
N8 N 0.81082(19) 0.71558(14) 0.81525(9) 0.0435(4) Uani 1 1 d . . . . .
N5 N 0.64677(19) 0.60467(15) 0.73491(9) 0.0443(4) Uani 1 1 d . . . . .
C11 C 0.5892(3) 0.5718(2) 0.78494(12) 0.0535(6) Uani 1 1 d . . . . .
H11 H 0.560621 0.518409 0.778506 0.064 Uiso 1 1 calc R U . . .
C23 C 0.7278(3) 0.3891(2) 0.95128(15) 0.0617(7) Uani 1 1 d . . . . .
H23 H 0.771855 0.318281 0.944558 0.074 Uiso 1 1 calc R U . . .
N4 N 0.6553(2) 0.56139(16) 0.67262(10) 0.0488(5) Uani 1 1 d . . . . .
H4 H 0.615326 0.519727 0.668220 0.059 Uiso 1 1 calc R U . . .
N10 N 0.6531(2) 0.84070(15) 0.73805(10) 0.0513(5) Uani 1 1 d . . . . .
N9 N 0.6694(3) 0.87953(16) 0.79701(11) 0.0646(6) Uani 1 1 d . . . . .
H9 H 0.634866 0.944506 0.806611 0.077 Uiso 1 1 calc R U . . .
C35 C 0.8223(3) 0.7692(2) 0.94367(13) 0.0635(7) Uani 1 1 d . . . . .
H35 H 0.826417 0.787232 0.987363 0.076 Uiso 1 1 calc R U . . .
C34 C 0.8932(3) 0.6687(2) 0.91937(12) 0.0563(6) Uani 1 1 d . . . . .
H34 H 0.945874 0.619329 0.945853 0.068 Uiso 1 1 calc R U . . .
C46 C 0.6730(5) 0.8457(3) 0.3291(2) 0.1115(17) Uani 1 1 d . . . . .
H46 H 0.657812 0.819449 0.290296 0.134 Uiso 1 1 calc R U . . .
O7 O 0.5316(4) 0.9224(2) 0.16387(18) 0.1322(12) Uani 1 1 d . . . . .
O8 O 0.6465(5) 0.9547(2) 0.06489(15) 0.1504(15) Uani 1 1 d . . . . .
O5 O 0.7629(4) 0.8363(2) 0.1352(2) 0.1483(14) Uani 1 1 d . . . . .
C12 C 0.5676(3) 0.6176(2) 0.85279(13) 0.0526(6) Uani 1 1 d . . . . .
C26 C 0.5918(2) 0.6024(2) 0.97157(12) 0.0498(5) Uani 1 1 d . . . . .
C25 C 0.6136(2) 0.55488(19) 0.90666(12) 0.0485(5) Uani 1 1 d . . . . .
C24 C 0.6841(3) 0.4467(2) 0.89873(14) 0.0550(6) Uani 1 1 d . . . . .
H24 H 0.700491 0.414877 0.856364 0.066 Uiso 1 1 calc R U . . .
C27 C 0.6403(2) 0.5418(2) 1.02643(13) 0.0540(6) Uani 1 1 d . . . . .
N3 N 0.80372(18) 0.63820(14) 0.62992(9) 0.0391(4) Uani 1 1 d . . . . .
N2 N 0.95393(19) 0.71768(15) 0.59622(10) 0.0458(4) Uani 1 1 d . . . . .
C2 C 1.0226(3) 0.7896(2) 0.66875(16) 0.0599(7) Uani 1 1 d . . . . .
C38 C 0.5824(3) 0.9044(2) 0.69974(15) 0.0675(8) Uani 1 1 d . . . . .
H38 H 0.549437 0.974487 0.710526 0.081 Uiso 1 1 calc R U . . .
C39 C 0.5525(3) 0.86788(19) 0.63840(15) 0.0595(7) Uani 1 1 d . . . . .
C42 C 0.4965(3) 0.7917(2) 0.52302(19) 0.0719(9) Uani 1 1 d . . . . .
C51 C 0.6920(3) 0.9481(2) 0.56539(17) 0.0652(7) Uani 1 1 d . . . . .
H51 H 0.711102 0.974543 0.602956 0.078 Uiso 1 1 calc R U . . .
C52 C 0.6060(3) 0.89028(18) 0.57478(14) 0.0544(6) Uani 1 1 d . . . . .
C13 C 0.4993(3) 0.7227(2) 0.86405(15) 0.0665(7) Uani 1 1 d . . . . .
H13 H 0.467968 0.763361 0.828362 0.080 Uiso 1 1 calc R U . . .
C14 C 0.4769(3) 0.7679(2) 0.92736(16) 0.0720(8) Uani 1 1 d . . . . .
H14 H 0.430017 0.838559 0.933817 0.086 Uiso 1 1 calc R U . . .
C15 C 0.5233(3) 0.7098(2) 0.98138(14) 0.0629(7) Uani 1 1 d . . . . .
C22 C 0.7082(3) 0.4343(2) 1.01692(14) 0.0600(7) Uani 1 1 d . . . . .
C21 C 0.7547(3) 0.3763(3) 1.07259(18) 0.0773(9) Uani 1 1 d . . . . .
H21 H 0.800077 0.305386 1.067416 0.093 Uiso 1 1 calc R U . . .
C20 C 0.7327(4) 0.4251(4) 1.13493(18) 0.0877(11) Uani 1 1 d . . . . .
H20 H 0.763147 0.385888 1.171347 0.105 Uiso 1 1 calc R U . . .
C19 C 0.6685(3) 0.5277(4) 1.14432(16) 0.0796(10) Uani 1 1 d . . . . .
H19 H 0.656031 0.557859 1.186885 0.095 Uiso 1 1 calc R U . . .
C18 C 0.6201(3) 0.5899(3) 1.09098(14) 0.0663(8) Uani 1 1 d . . . . .
C17 C 0.5546(4) 0.6976(3) 1.09856(16) 0.0803(10) Uani 1 1 d . . . . .
H17 H 0.543564 0.729441 1.140389 0.096 Uiso 1 1 calc R U . . .
C16 C 0.5081(4) 0.7549(3) 1.04744(17) 0.0792(9) Uani 1 1 d . . . . .
H16 H 0.464789 0.825708 1.054496 0.095 Uiso 1 1 calc R U . . .
C10 C 0.7277(2) 0.58547(17) 0.61848(11) 0.0421(5) Uani 1 1 d . . . . .
C6 C 0.8790(2) 0.66217(17) 0.57708(11) 0.0418(5) Uani 1 1 d . . . . .
C7 C 0.8807(3) 0.6336(2) 0.51234(12) 0.0560(6) Uani 1 1 d . . . . .
H7 H 0.933428 0.650441 0.476553 0.067 Uiso 1 1 calc R U . . .
C8 C 0.8014(3) 0.5785(2) 0.50124(12) 0.0587(7) Uani 1 1 d . . . . .
H8 H 0.801214 0.558393 0.457431 0.070 Uiso 1 1 calc R U . . .
C9 C 0.7246(2) 0.5539(2) 0.55319(12) 0.0511(6) Uani 1 1 d . . . . .
H9A H 0.671454 0.517182 0.545824 0.061 Uiso 1 1 calc R U . . .
N1 N 0.9451(2) 0.73716(16) 0.66369(10) 0.0498(5) Uani 1 1 d . . . . .
C1 C 1.0424(4) 0.8205(3) 0.73616(18) 0.0843(10) Uani 1 1 d . . . . .
H1A H 0.961341 0.875813 0.756303 0.126 Uiso 1 1 calc R U . . .
H1B H 1.117571 0.842547 0.730521 0.126 Uiso 1 1 calc R U . . .
H1C H 1.060885 0.762901 0.764843 0.126 Uiso 1 1 calc R U . . .
C3 C 1.0801(3) 0.8055(2) 0.60462(17) 0.0677(8) Uani 1 1 d . . . . .
H3 H 1.137209 0.841422 0.594814 0.081 Uiso 1 1 calc R U . . .
C4 C 1.0379(3) 0.7591(2) 0.55900(15) 0.0588(6) Uani 1 1 d . . . . .
C5 C 1.0768(4) 0.7511(3) 0.48449(16) 0.0814(9) Uani 1 1 d . . . . .
H5A H 1.122543 0.680100 0.470015 0.122 Uiso 1 1 calc R U . . .
H5B H 1.136536 0.786989 0.471591 0.122 Uiso 1 1 calc R U . . .
H5C H 0.996607 0.781086 0.463720 0.122 Uiso 1 1 calc R U . . .
C37 C 0.7422(3) 0.81176(19) 0.83990(12) 0.0519(6) Uani 1 1 d . . . . .
C36 C 0.7467(3) 0.8419(2) 0.90464(14) 0.0645(7) Uani 1 1 d . . . . .
H36 H 0.699694 0.909544 0.920796 0.077 Uiso 1 1 calc R U . . .
C40 C 0.4715(3) 0.8103(2) 0.64390(19) 0.0744(8) Uani 1 1 d . . . . .
H40 H 0.435197 0.796495 0.686324 0.089 Uiso 1 1 calc R U . . .
C41 C 0.4444(3) 0.7731(2) 0.5867(2) 0.0805(10) Uani 1 1 d . . . . .
H41 H 0.389713 0.734708 0.591405 0.097 Uiso 1 1 calc R U . . .
C53 C 0.5791(3) 0.85059(18) 0.51628(15) 0.0585(7) Uani 1 1 d . . . . .
C54 C 0.6378(3) 0.8680(2) 0.45143(15) 0.0671(8) Uani 1 1 d . . . . .
C45 C 0.6124(4) 0.8261(3) 0.39280(18) 0.0868(12) Uani 1 1 d . . . . .
C44 C 0.5292(5) 0.7662(3) 0.4026(3) 0.1078(17) Uani 1 1 d . . . . .
H44 H 0.512216 0.738330 0.365026 0.129 Uiso 1 1 calc R U . . .
C47 C 0.7509(6) 0.9004(4) 0.3232(2) 0.1163(17) Uani 1 1 d . . . . .
H47 H 0.788455 0.911957 0.280432 0.140 Uiso 1 1 calc R U . . .
C48 C 0.7774(4) 0.9404(3) 0.3790(2) 0.1016(13) Uani 1 1 d . . . . .
H48 H 0.833186 0.977851 0.373539 0.122 Uiso 1 1 calc R U . . .
C49 C 0.7212(3) 0.9250(2) 0.44390(17) 0.0739(8) Uani 1 1 d . . . . .
C50 C 0.7454(3) 0.9648(2) 0.50357(19) 0.0754(9) Uani 1 1 d . . . . .
H50 H 0.799766 1.003399 0.499388 0.091 Uiso 1 1 calc R U . . .
C29 C 1.0047(2) 0.43956(18) 0.73825(11) 0.0436(5) Uani 1 1 d . . . . .
C30 C 1.0517(2) 0.38321(18) 0.79397(11) 0.0481(5) Uani 1 1 d . . . . .
H30 H 1.099443 0.312633 0.794280 0.058 Uiso 1 1 calc R U . . .
C28 C 1.0195(3) 0.4013(2) 0.66812(12) 0.0591(7) Uani 1 1 d . . . . .
H28A H 0.949720 0.375441 0.664623 0.089 Uiso 1 1 calc R U . . .
H28B H 1.107223 0.347115 0.656338 0.089 Uiso 1 1 calc R U . . .
H28C H 1.011282 0.456406 0.637960 0.089 Uiso 1 1 calc R U . . .
C32 C 1.0367(3) 0.4288(2) 0.91816(12) 0.0542(6) Uani 1 1 d . . . . .
H32A H 1.079780 0.355958 0.922297 0.081 Uiso 1 1 calc R U . . .
H32B H 0.950753 0.454245 0.947486 0.081 Uiso 1 1 calc R U . . .
H32C H 1.093917 0.461883 0.930472 0.081 Uiso 1 1 calc R U . . .
C43 C 0.4764(4) 0.7495(3) 0.4625(3) 0.0960(14) Uani 1 1 d . . . . .
H43 H 0.424319 0.709181 0.466175 0.115 Uiso 1 1 calc R U . . .
N6 N 0.94047(18) 0.53803(14) 0.75615(8) 0.0417(4) Uani 1 1 d . . . . .
N7 N 0.94660(18) 0.54589(14) 0.82357(8) 0.0392(4) Uani 1 1 d . . . . .
O4 O 0.3280(3) 0.6140(2) 0.69041(13) 0.0947(8) Uani 1 1 d . . . . .
O1 O 0.4838(3) 0.4598(2) 0.64518(19) 0.1221(12) Uani 1 1 d . . . . .
O2 O 0.3250(5) 0.5576(3) 0.58439(18) 0.1681(18) Uani 1 1 d . . . . .
O6 O 0.6721(4) 1.0111(2) 0.16737(15) 0.1191(10) Uani 1 1 d . . . . .
O3 O 0.2665(4) 0.4748(4) 0.6730(2) 0.178(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
C31 C30 1.357(3) . ?
C31 N7 1.373(3) . ?
C31 C32 1.485(3) . ?
Cu1 N8 1.9511(18) . ?
Cu1 N3 1.9660(17) . ?
Cu1 N6 2.1147(18) . ?
Cu1 N1 2.157(2) . ?
Cu1 N10 2.258(2) . ?
Cu1 N5 2.3022(19) . ?
Cl1 O3 1.364(3) . ?
Cl1 O2 1.393(3) . ?
Cl1 O1 1.400(3) . ?
Cl1 O4 1.423(2) . ?
C33 N8 1.350(3) . ?
C33 C34 1.370(3) . ?
C33 N7 1.405(3) . ?
Cl2 O5 1.390(3) . ?
Cl2 O8 1.403(3) . ?
Cl2 O6 1.414(3) . ?
Cl2 O7 1.445(4) . ?
N8 C37 1.335(3) . ?
N5 C11 1.270(3) . ?
N5 N4 1.377(3) . ?
C11 C12 1.467(3) . ?
C11 H11 0.9300 . ?
C23 C24 1.348(4) . ?
C23 C22 1.426(4) . ?
C23 H23 0.9300 . ?
N4 C10 1.352(3) . ?
N4 H4 0.8600 . ?
N10 C38 1.268(3) . ?
N10 N9 1.375(3) . ?
N9 C37 1.367(3) . ?
N9 H9 0.8600 . ?
C35 C36 1.362(4) . ?
C35 C34 1.384(4) . ?
C35 H35 0.9300 . ?
C34 H34 0.9300 . ?
C46 C47 1.326(7) . ?
C46 C45 1.416(7) . ?
C46 H46 0.9300 . ?
C12 C13 1.385(4) . ?
C12 C25 1.410(4) . ?
C26 C15 1.411(4) . ?
C26 C27 1.418(4) . ?
C26 C25 1.423(3) . ?
C25 C24 1.421(4) . ?
C24 H24 0.9300 . ?
C27 C22 1.412(4) . ?
C27 C18 1.422(4) . ?
N3 C10 1.338(3) . ?
N3 C6 1.351(3) . ?
N2 N1 1.369(3) . ?
N2 C4 1.374(3) . ?
N2 C6 1.409(3) . ?
C2 N1 1.319(3) . ?
C2 C3 1.393(4) . ?
C2 C1 1.498(4) . ?
C38 C39 1.468(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.387(4) . ?
C39 C52 1.400(4) . ?
C42 C41 1.378(5) . ?
C42 C53 1.416(4) . ?
C42 C43 1.443(5) . ?
C51 C50 1.342(5) . ?
C51 C52 1.434(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.423(3) . ?
C13 C14 1.380(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.441(4) . ?
C22 C21 1.410(4) . ?
C21 C20 1.384(5) . ?
C21 H21 0.9300 . ?
C20 C19 1.348(5) . ?
C20 H20 0.9300 . ?
C19 C18 1.404(5) . ?
C19 H19 0.9300 . ?
C18 C17 1.409(5) . ?
C17 C16 1.330(5) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C10 C9 1.401(3) . ?
C6 C7 1.363(3) . ?
C7 C8 1.392(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.353(4) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.357(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.486(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C37 C36 1.389(3) . ?
C36 H36 0.9300 . ?
C40 C41 1.384(5) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C53 C54 1.417(4) . ?
C54 C49 1.402(5) . ?
C54 C45 1.433(4) . ?
C45 C44 1.434(7) . ?
C44 C43 1.305(6) . ?
C44 H44 0.9300 . ?
C47 C48 1.377(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.399(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.431(5) . ?
C50 H50 0.9300 . ?
C29 N6 1.322(3) . ?
C29 C30 1.403(3) . ?
C29 C28 1.482(3) . ?
C30 H30 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C43 H43 0.9300 . ?
N6 N7 1.374(2) . ?

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
C30 C31 N7 106.19(18) . . ?
C30 C31 C32 127.8(2) . . ?
N7 C31 C32 126.0(2) . . ?
N8 Cu1 N3 179.30(8) . . ?
N8 Cu1 N6 78.10(7) . . ?
N3 Cu1 N6 101.43(7) . . ?
N8 Cu1 N1 103.32(8) . . ?
N3 Cu1 N1 77.28(7) . . ?
N6 Cu1 N1 102.92(8) . . ?
N8 Cu1 N10 76.18(7) . . ?
N3 Cu1 N10 104.23(7) . . ?
N6 Cu1 N10 153.77(7) . . ?
N1 Cu1 N10 88.00(8) . . ?
N8 Cu1 N5 103.31(7) . . ?
N3 Cu1 N5 76.12(7) . . ?
N6 Cu1 N5 86.47(7) . . ?
N1 Cu1 N5 153.06(7) . . ?
N10 Cu1 N5 94.46(8) . . ?
O3 Cl1 O2 109.2(3) . . ?
O3 Cl1 O1 108.7(3) . . ?
O2 Cl1 O1 107.6(3) . . ?
O3 Cl1 O4 114.0(2) . . ?
O2 Cl1 O4 109.18(19) . . ?
O1 Cl1 O4 107.91(16) . . ?
N8 C33 C34 121.8(2) . . ?
N8 C33 N7 113.09(18) . . ?
C34 C33 N7 125.1(2) . . ?
O5 Cl2 O8 109.5(2) . . ?
O5 Cl2 O6 113.1(2) . . ?
O8 Cl2 O6 110.2(2) . . ?
O5 Cl2 O7 108.6(2) . . ?
O8 Cl2 O7 108.2(3) . . ?
O6 Cl2 O7 107.13(19) . . ?
C37 N8 C33 119.14(19) . . ?
C37 N8 Cu1 120.79(15) . . ?
C33 N8 Cu1 120.07(15) . . ?
C11 N5 N4 116.3(2) . . ?
C11 N5 Cu1 133.73(16) . . ?
N4 N5 Cu1 106.01(13) . . ?
N5 C11 C12 120.4(2) . . ?
N5 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C10 N4 N5 118.92(18) . . ?
C10 N4 H4 120.5 . . ?
N5 N4 H4 120.5 . . ?
C38 N10 N9 117.1(2) . . ?
C38 N10 Cu1 133.95(18) . . ?
N9 N10 Cu1 106.91(14) . . ?
C37 N9 N10 118.0(2) . . ?
C37 N9 H9 121.0 . . ?
N10 N9 H9 121.0 . . ?
C36 C35 C34 121.1(2) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C33 C34 C35 118.0(2) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 H34 121.0 . . ?
C47 C46 C45 121.8(4) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C13 C12 C25 120.1(2) . . ?
C13 C12 C11 119.7(2) . . ?
C25 C12 C11 120.2(2) . . ?
C15 C26 C27 119.9(2) . . ?
C15 C26 C25 120.2(2) . . ?
C27 C26 C25 120.0(2) . . ?
C12 C25 C24 123.0(2) . . ?
C12 C25 C26 118.5(2) . . ?
C24 C25 C26 118.5(2) . . ?
C23 C24 C25 121.4(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C22 C27 C26 120.1(2) . . ?
C22 C27 C18 120.2(3) . . ?
C26 C27 C18 119.7(3) . . ?
C10 N3 C6 119.14(19) . . ?
C10 N3 Cu1 120.08(15) . . ?
C6 N3 Cu1 120.78(15) . . ?
N1 N2 C4 110.5(2) . . ?
N1 N2 C6 117.68(18) . . ?
C4 N2 C6 131.8(2) . . ?
N1 C2 C3 109.7(3) . . ?
N1 C2 C1 121.2(3) . . ?
C3 C2 C1 129.1(3) . . ?
N10 C38 C39 120.1(2) . . ?
N10 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C52 120.2(3) . . ?
C40 C39 C38 119.5(3) . . ?
C52 C39 C38 120.3(3) . . ?
C41 C42 C53 119.0(3) . . ?
C41 C42 C43 122.9(3) . . ?
C53 C42 C43 118.1(4) . . ?
C50 C51 C52 121.4(3) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C39 C52 C53 118.9(3) . . ?
C39 C52 C51 123.2(2) . . ?
C53 C52 C51 117.9(3) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C26 119.2(3) . . ?
C14 C15 C16 122.6(3) . . ?
C26 C15 C16 118.2(3) . . ?
C21 C22 C27 118.6(3) . . ?
C21 C22 C23 122.8(3) . . ?
C27 C22 C23 118.6(3) . . ?
C20 C21 C22 119.9(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C19 C20 C21 121.8(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C18 C17 122.8(3) . . ?
C19 C18 C27 118.3(3) . . ?
C17 C18 C27 118.9(3) . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
N3 C10 N4 117.54(19) . . ?
N3 C10 C9 121.8(2) . . ?
N4 C10 C9 120.6(2) . . ?
N3 C6 C7 122.0(2) . . ?
N3 C6 N2 113.24(18) . . ?
C7 C6 N2 124.8(2) . . ?
C6 C7 C8 118.2(2) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 117.8(2) . . ?
C8 C9 H9A 121.1 . . ?
C10 C9 H9A 121.1 . . ?
C2 N1 N2 106.4(2) . . ?
C2 N1 Cu1 142.54(19) . . ?
N2 N1 Cu1 111.00(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 C2 107.8(2) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
C3 C4 N2 105.6(2) . . ?
C3 C4 C5 127.8(3) . . ?
N2 C4 C5 126.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N8 C37 N9 116.0(2) . . ?
N8 C37 C36 122.1(2) . . ?
N9 C37 C36 121.9(2) . . ?
C35 C36 C37 117.7(2) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 H36 121.1 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 121.4(3) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C42 C53 C54 120.2(3) . . ?
C42 C53 C52 120.0(3) . . ?
C54 C53 C52 119.8(3) . . ?
C49 C54 C53 120.9(3) . . ?
C49 C54 C45 119.6(3) . . ?
C53 C54 C45 119.5(3) . . ?
C46 C45 C54 117.5(4) . . ?
C46 C45 C44 124.6(4) . . ?
C54 C45 C44 117.9(4) . . ?
C43 C44 C45 122.4(3) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C46 C47 C48 121.4(5) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C49 120.5(5) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C54 119.1(4) . . ?
C48 C49 C50 122.8(4) . . ?
C54 C49 C50 118.0(3) . . ?
C51 C50 C49 121.9(3) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
N6 C29 C30 110.11(19) . . ?
N6 C29 C28 121.6(2) . . ?
C30 C29 C28 128.3(2) . . ?
C31 C30 C29 107.1(2) . . ?
C31 C30 H30 126.4 . . ?
C29 C30 H30 126.4 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 . . ?
C44 C43 C42 121.9(4) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C29 N6 N7 106.00(17) . . ?
C29 N6 Cu1 141.78(14) . . ?
N7 N6 Cu1 111.03(13) . . ?
C31 N7 N6 110.58(17) . . ?
C31 N7 C33 132.34(18) . . ?
N6 N7 C33 117.07(17) . . ?

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
C34 C33 N8 C37 -2.6(4) . . . . ?
N7 C33 N8 C37 177.9(2) . . . . ?
C34 C33 N8 Cu1 177.13(19) . . . . ?
N7 C33 N8 Cu1 -2.3(3) . . . . ?
N4 N5 C11 C12 -176.2(2) . . . . ?
Cu1 N5 C11 C12 29.8(4) . . . . ?
C11 N5 N4 C10 -173.3(2) . . . . ?
Cu1 N5 N4 C10 -12.5(2) . . . . ?
C38 N10 N9 C37 178.2(3) . . . . ?
Cu1 N10 N9 C37 -15.7(3) . . . . ?
N8 C33 C34 C35 2.0(4) . . . . ?
N7 C33 C34 C35 -178.6(2) . . . . ?
C36 C35 C34 C33 -0.9(5) . . . . ?
N5 C11 C12 C13 54.5(4) . . . . ?
N5 C11 C12 C25 -126.8(3) . . . . ?
C13 C12 C25 C24 180.0(2) . . . . ?
C11 C12 C25 C24 1.3(3) . . . . ?
C13 C12 C25 C26 -1.9(3) . . . . ?
C11 C12 C25 C26 179.4(2) . . . . ?
C15 C26 C25 C12 1.2(3) . . . . ?
C27 C26 C25 C12 -178.2(2) . . . . ?
C15 C26 C25 C24 179.4(2) . . . . ?
C27 C26 C25 C24 0.0(3) . . . . ?
C22 C23 C24 C25 -1.5(4) . . . . ?
C12 C25 C24 C23 179.3(2) . . . . ?
C26 C25 C24 C23 1.2(4) . . . . ?
C15 C26 C27 C22 179.6(2) . . . . ?
C25 C26 C27 C22 -1.0(3) . . . . ?
C15 C26 C27 C18 -0.3(3) . . . . ?
C25 C26 C27 C18 179.1(2) . . . . ?
N9 N10 C38 C39 -175.6(3) . . . . ?
Cu1 N10 C38 C39 23.0(5) . . . . ?
N10 C38 C39 C40 65.7(4) . . . . ?
N10 C38 C39 C52 -113.8(3) . . . . ?
C40 C39 C52 C53 -1.7(4) . . . . ?
C38 C39 C52 C53 177.8(2) . . . . ?
C40 C39 C52 C51 -179.1(2) . . . . ?
C38 C39 C52 C51 0.4(4) . . . . ?
C50 C51 C52 C39 177.5(3) . . . . ?
C50 C51 C52 C53 0.2(4) . . . . ?
C25 C12 C13 C14 1.1(4) . . . . ?
C11 C12 C13 C14 179.8(3) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 C26 -1.4(5) . . . . ?
C13 C14 C15 C16 176.7(3) . . . . ?
C27 C26 C15 C14 179.8(3) . . . . ?
C25 C26 C15 C14 0.4(4) . . . . ?
C27 C26 C15 C16 1.6(4) . . . . ?
C25 C26 C15 C16 -177.7(2) . . . . ?
C26 C27 C22 C21 -179.8(2) . . . . ?
C18 C27 C22 C21 0.1(4) . . . . ?
C26 C27 C22 C23 0.8(3) . . . . ?
C18 C27 C22 C23 -179.3(2) . . . . ?
C24 C23 C22 C21 -179.0(3) . . . . ?
C24 C23 C22 C27 0.5(4) . . . . ?
C27 C22 C21 C20 0.3(4) . . . . ?
C23 C22 C21 C20 179.7(3) . . . . ?
C22 C21 C20 C19 -0.6(5) . . . . ?
C21 C20 C19 C18 0.4(5) . . . . ?
C20 C19 C18 C17 -178.9(3) . . . . ?
C20 C19 C18 C27 0.1(4) . . . . ?
C22 C27 C18 C19 -0.3(4) . . . . ?
C26 C27 C18 C19 179.6(2) . . . . ?
C22 C27 C18 C17 178.6(2) . . . . ?
C26 C27 C18 C17 -1.4(4) . . . . ?
C19 C18 C17 C16 -179.2(3) . . . . ?
C27 C18 C17 C16 1.9(5) . . . . ?
C18 C17 C16 C15 -0.5(5) . . . . ?
C14 C15 C16 C17 -179.4(3) . . . . ?
C26 C15 C16 C17 -1.3(5) . . . . ?
C6 N3 C10 N4 178.97(19) . . . . ?
Cu1 N3 C10 N4 0.0(3) . . . . ?
C6 N3 C10 C9 0.4(3) . . . . ?
Cu1 N3 C10 C9 -178.58(17) . . . . ?
N5 N4 C10 N3 9.7(3) . . . . ?
N5 N4 C10 C9 -171.7(2) . . . . ?
C10 N3 C6 C7 -0.5(3) . . . . ?
Cu1 N3 C6 C7 178.46(18) . . . . ?
C10 N3 C6 N2 179.97(18) . . . . ?
Cu1 N3 C6 N2 -1.1(2) . . . . ?
N1 N2 C6 N3 1.9(3) . . . . ?
C4 N2 C6 N3 -177.5(2) . . . . ?
N1 N2 C6 C7 -177.6(2) . . . . ?
C4 N2 C6 C7 2.9(4) . . . . ?
N3 C6 C7 C8 0.3(4) . . . . ?
N2 C6 C7 C8 179.8(2) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
N3 C10 C9 C8 -0.1(4) . . . . ?
N4 C10 C9 C8 -178.6(2) . . . . ?
C3 C2 N1 N2 0.9(3) . . . . ?
C1 C2 N1 N2 -177.3(3) . . . . ?
C3 C2 N1 Cu1 -176.1(2) . . . . ?
C1 C2 N1 Cu1 5.8(5) . . . . ?
C4 N2 N1 C2 -0.2(3) . . . . ?
C6 N2 N1 C2 -179.8(2) . . . . ?
C4 N2 N1 Cu1 177.76(16) . . . . ?
C6 N2 N1 Cu1 -1.8(2) . . . . ?
N1 C2 C3 C4 -1.2(3) . . . . ?
C1 C2 C3 C4 176.7(3) . . . . ?
C2 C3 C4 N2 1.0(3) . . . . ?
C2 C3 C4 C5 -177.1(3) . . . . ?
N1 N2 C4 C3 -0.5(3) . . . . ?
C6 N2 C4 C3 179.0(2) . . . . ?
N1 N2 C4 C5 177.7(3) . . . . ?
C6 N2 C4 C5 -2.9(4) . . . . ?
C33 N8 C37 N9 -179.2(2) . . . . ?
Cu1 N8 C37 N9 1.1(3) . . . . ?
C33 N8 C37 C36 2.3(4) . . . . ?
Cu1 N8 C37 C36 -177.5(2) . . . . ?
N10 N9 C37 N8 11.3(4) . . . . ?
N10 N9 C37 C36 -170.2(3) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
N8 C37 C36 C35 -1.3(4) . . . . ?
N9 C37 C36 C35 -179.7(3) . . . . ?
C52 C39 C40 C41 0.9(4) . . . . ?
C38 C39 C40 C41 -178.6(3) . . . . ?
C53 C42 C41 C40 -0.3(4) . . . . ?
C43 C42 C41 C40 176.5(3) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C41 C42 C53 C54 177.9(2) . . . . ?
C43 C42 C53 C54 0.9(4) . . . . ?
C41 C42 C53 C52 -0.5(4) . . . . ?
C43 C42 C53 C52 -177.5(2) . . . . ?
C39 C52 C53 C42 1.5(3) . . . . ?
C51 C52 C53 C42 179.0(2) . . . . ?
C39 C52 C53 C54 -176.9(2) . . . . ?
C51 C52 C53 C54 0.6(3) . . . . ?
C42 C53 C54 C49 -179.1(2) . . . . ?
C52 C53 C54 C49 -0.7(4) . . . . ?
C42 C53 C54 C45 0.4(4) . . . . ?
C52 C53 C54 C45 178.8(2) . . . . ?
C47 C46 C45 C54 0.2(5) . . . . ?
C47 C46 C45 C44 -178.9(4) . . . . ?
C49 C54 C45 C46 -0.6(4) . . . . ?
C53 C54 C45 C46 179.9(3) . . . . ?
C49 C54 C45 C44 178.5(3) . . . . ?
C53 C54 C45 C44 -1.0(4) . . . . ?
C46 C45 C44 C43 179.3(3) . . . . ?
C54 C45 C44 C43 0.3(5) . . . . ?
C45 C46 C47 C48 0.4(7) . . . . ?
C46 C47 C48 C49 -0.7(6) . . . . ?
C47 C48 C49 C54 0.2(5) . . . . ?
C47 C48 C49 C50 180.0(3) . . . . ?
C53 C54 C49 C48 179.9(3) . . . . ?
C45 C54 C49 C48 0.4(4) . . . . ?
C53 C54 C49 C50 0.1(4) . . . . ?
C45 C54 C49 C50 -179.4(2) . . . . ?
C52 C51 C50 C49 -0.8(4) . . . . ?
C48 C49 C50 C51 -179.1(3) . . . . ?
C54 C49 C50 C51 0.7(4) . . . . ?
N7 C31 C30 C29 0.0(3) . . . . ?
C32 C31 C30 C29 177.9(2) . . . . ?
N6 C29 C30 C31 -0.3(3) . . . . ?
C28 C29 C30 C31 179.9(2) . . . . ?
C45 C44 C43 C42 1.0(6) . . . . ?
C41 C42 C43 C44 -178.5(3) . . . . ?
C53 C42 C43 C44 -1.6(5) . . . . ?
C30 C29 N6 N7 0.4(3) . . . . ?
C28 C29 N6 N7 -179.7(2) . . . . ?
C30 C29 N6 Cu1 -165.01(19) . . . . ?
C28 C29 N6 Cu1 14.9(4) . . . . ?
C30 C31 N7 N6 0.3(2) . . . . ?
C32 C31 N7 N6 -177.7(2) . . . . ?
C30 C31 N7 C33 179.0(2) . . . . ?
C32 C31 N7 C33 1.0(4) . . . . ?
C29 N6 N7 C31 -0.5(2) . . . . ?
Cu1 N6 N7 C31 169.95(14) . . . . ?
C29 N6 N7 C33 -179.41(19) . . . . ?
Cu1 N6 N7 C33 -9.0(2) . . . . ?
N8 C33 N7 C31 -170.9(2) . . . . ?
C34 C33 N7 C31 9.6(4) . . . . ?
N8 C33 N7 N6 7.7(3) . . . . ?
C34 C33 N7 N6 -171.7(2) . . . . ?

_refine_diff_density_max         0.455
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.051



#===END
