# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_platon_sqd
_database_code_depnum_ccdc_archive 'CCDC 2015612'
loop_
_audit_author_name
_audit_author_address
'PRASENJIT SARKAR'
;PhD Student
India
;
_audit_update_record             
;
2020-07-11 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C48 H57 Cu N4 O2, Cl O4'
_chemical_formula_sum            'C48 H57 Cl Cu N4 O6'
_chemical_compound_source        synthesis
_exptl_crystal_recrystallization_method 'dicholoromethane and methanol'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            pink

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         884.97

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'
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1397(5)
_cell_length_b                   15.3727(9)
_cell_length_c                   15.8265(10)
_cell_angle_alpha                63.174(6)
_cell_angle_beta                 76.983(5)
_cell_angle_gamma                82.077(4)
_cell_volume                     2354.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15828
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             934
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15964
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8283
_reflns_number_gt                7054
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (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)+(0.0762P)²+3.0779P] 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         8283
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.56629(3) 0.80481(3) 0.76645(3) 0.01768(13) Uani 1 1 d . . .
Cl1 Cl 0.59615(9) 0.15656(9) 0.82162(8) 0.0471(3) Uani 1 1 d . . .
O1 O 0.57369(18) 0.82113(15) 0.63652(15) 0.0191(4) Uani 1 1 d . . .
O2 O 0.3479(2) 0.53523(17) 0.86064(17) 0.0284(5) Uani 1 1 d . . .
N3 N 0.3880(2) 0.84031(18) 0.78394(19) 0.0215(6) Uani 1 1 d . . .
N4 N 0.5470(2) 0.63668(18) 0.85188(18) 0.0197(5) Uani 1 1 d . . .
N1 N 0.7442(2) 0.80572(18) 0.73094(18) 0.0182(5) Uani 1 1 d . . .
N2 N 0.5556(2) 0.81476(19) 0.89203(18) 0.0197(5) Uani 1 1 d . . .
C2 C 0.6852(3) 0.8273(2) 0.5890(2) 0.0174(6) Uani 1 1 d . . .
C3 C 0.7164(3) 0.8380(2) 0.4915(2) 0.0192(6) Uani 1 1 d . . .
C23 C 0.3485(3) 0.8718(2) 0.8530(2) 0.0242(7) Uani 1 1 d . . .
C4 C 0.8382(3) 0.8483(2) 0.4485(2) 0.0198(6) Uani 1 1 d . . .
H4 H 0.8590 0.8555 0.3854 0.024 Uiso 1 1 calc R . .
C5 C 0.9361(3) 0.8489(2) 0.4935(2) 0.0178(6) Uani 1 1 d . . .
C40 C 0.6718(3) 0.5818(2) 0.7400(2) 0.0206(6) Uani 1 1 d . . .
H40 H 0.7376 0.6138 0.7388 0.025 Uiso 1 1 calc R . .
C34 C 0.4421(3) 0.6224(2) 0.9210(2) 0.0210(7) Uani 1 1 d . . .
C35 C 0.5572(3) 0.5867(2) 0.7973(2) 0.0209(7) Uani 1 1 d . . .
C33 C 0.3444(3) 0.5689(2) 0.9277(2) 0.0235(7) Uani 1 1 d . . .
C1 C 0.7843(3) 0.8215(2) 0.6380(2) 0.0169(6) Uani 1 1 d . . .
C6 C 0.9079(3) 0.8348(2) 0.5873(2) 0.0181(6) Uani 1 1 d . . .
H6 H 0.9702 0.8339 0.6182 0.022 Uiso 1 1 calc R . .
O5 O 0.6127(3) 0.1032(3) 0.7700(3) 0.0706(11) Uani 1 1 d . . .
C11 C 1.0690(3) 0.8627(2) 0.4361(2) 0.0222(7) Uani 1 1 d . . .
C29 C 0.4315(3) 0.6632(2) 0.9864(2) 0.0211(7) Uani 1 1 d . . .
C32 C 0.2418(3) 0.5512(2) 1.0005(2) 0.0284(8) Uani 1 1 d . . .
H32 H 0.1793 0.5136 1.0058 0.034 Uiso 1 1 calc R . .
C15 C 0.8199(3) 0.7698(2) 0.8005(2) 0.0188(6) Uani 1 1 d . . .
C22 C 0.4485(3) 0.8836(2) 0.8959(2) 0.0262(7) Uani 1 1 d . . .
H22A H 0.4755 0.9501 0.8609 0.031 Uiso 1 1 calc R . .
H22B H 0.4165 0.8715 0.9624 0.031 Uiso 1 1 calc R . .
C36 C 0.4577(3) 0.5385(2) 0.7977(2) 0.0253(7) Uani 1 1 d . . .
C7 C 0.6139(3) 0.8401(2) 0.4390(2) 0.0231(7) Uani 1 1 d . . .
C30 C 0.3273(3) 0.6469(2) 1.0576(2) 0.0264(7) Uani 1 1 d . . .
H30 H 0.3195 0.6738 1.1009 0.032 Uiso 1 1 calc R . .
C39 C 0.6883(3) 0.5308(2) 0.6860(2) 0.0238(7) Uani 1 1 d . . .
C20 C 0.7833(3) 0.7934(2) 0.8794(2) 0.0218(7) Uani 1 1 d . . .
C27 C 0.3070(3) 0.8337(2) 0.7358(2) 0.0262(7) Uani 1 1 d . . .
H27 H 0.3353 0.8121 0.6883 0.031 Uiso 1 1 calc R . .
C24 C 0.2248(3) 0.8955(3) 0.8766(3) 0.0343(8) Uani 1 1 d . . .
H24 H 0.1979 0.9157 0.9252 0.041 Uiso 1 1 calc R . .
C19 C 0.8544(3) 0.7539(3) 0.9522(2) 0.0271(7) Uani 1 1 d . . .
H19 H 0.8326 0.7702 1.0038 0.032 Uiso 1 1 calc R . .
C38 C 0.5829(3) 0.4907(2) 0.6833(2) 0.0281(7) Uani 1 1 d . . .
H38 H 0.5928 0.4588 0.6442 0.034 Uiso 1 1 calc R . .
C21 C 0.6720(3) 0.8573(2) 0.8875(2) 0.0239(7) Uani 1 1 d . . .
H21A H 0.6818 0.9207 0.8323 0.029 Uiso 1 1 calc R . .
H21B H 0.6651 0.8668 0.9450 0.029 Uiso 1 1 calc R . .
C8 C 0.5392(3) 0.7464(2) 0.4966(2) 0.0267(7) Uani 1 1 d . . .
H8A H 0.5021 0.7416 0.5594 0.040 Uiso 1 1 calc R . .
H8B H 0.5933 0.6903 0.5029 0.040 Uiso 1 1 calc R . .
H8C H 0.4758 0.7491 0.4630 0.040 Uiso 1 1 calc R . .
C31 C 0.2335(3) 0.5904(3) 1.0651(2) 0.0297(8) Uani 1 1 d . . .
H31 H 0.1649 0.5790 1.1141 0.036 Uiso 1 1 calc R . .
C16 C 0.9205(3) 0.7047(2) 0.7996(2) 0.0221(7) Uani 1 1 d . . .
H16 H 0.9427 0.6874 0.7487 0.026 Uiso 1 1 calc R . .
C13 C 1.1600(3) 0.8691(3) 0.4924(3) 0.0323(8) Uani 1 1 d . . .
H13A H 1.1611 0.8093 0.5500 0.048 Uiso 1 1 calc R . .
H13B H 1.1349 0.9224 0.5091 0.048 Uiso 1 1 calc R . .
H13C H 1.2410 0.8794 0.4533 0.048 Uiso 1 1 calc R . .
C28 C 0.5373(3) 0.7186(2) 0.9800(2) 0.0231(7) Uani 1 1 d . . .
H28A H 0.5234 0.7303 1.0368 0.028 Uiso 1 1 calc R . .
H28B H 0.6125 0.6783 0.9803 0.028 Uiso 1 1 calc R . .
C9 C 0.5262(3) 0.9290(2) 0.4277(2) 0.0279(7) Uani 1 1 d . . .
H9A H 0.5727 0.9869 0.3968 0.042 Uiso 1 1 calc R . .
H9B H 0.4829 0.9219 0.4900 0.042 Uiso 1 1 calc R . .
H9C H 0.4681 0.9338 0.3891 0.042 Uiso 1 1 calc R . .
C37 C 0.4662(3) 0.4957(3) 0.7349(2) 0.0295(8) Uani 1 1 d . . .
C12 C 1.1087(3) 0.7756(3) 0.4116(3) 0.0331(8) Uani 1 1 d . . .
H12A H 1.1905 0.7843 0.3739 0.050 Uiso 1 1 calc R . .
H12B H 1.0526 0.7716 0.3756 0.050 Uiso 1 1 calc R . .
H12C H 1.1076 0.7165 0.4701 0.050 Uiso 1 1 calc R . .
C26 C 0.1838(3) 0.8578(3) 0.7547(3) 0.0354(9) Uani 1 1 d . . .
H26 H 0.1294 0.8536 0.7201 0.042 Uiso 1 1 calc R . .
C18 C 0.9558(3) 0.6915(3) 0.9496(2) 0.0306(8) Uani 1 1 d . . .
H18 H 1.0021 0.6671 0.9982 0.037 Uiso 1 1 calc R . .
C17 C 0.9879(3) 0.6655(3) 0.8736(2) 0.0285(8) Uani 1 1 d . . .
H17 H 1.0543 0.6219 0.8724 0.034 Uiso 1 1 calc R . .
O4 O 0.4785(3) 0.1417(4) 0.8821(3) 0.0973(16) Uani 1 1 d . . .
C46 C 0.9157(3) 0.5672(3) 0.6392(3) 0.0331(8) Uani 1 1 d . . .
H46A H 0.8932 0.6356 0.6153 0.050 Uiso 1 1 calc R . .
H46B H 0.9926 0.5580 0.6015 0.050 Uiso 1 1 calc R . .
H46C H 0.9244 0.5418 0.7053 0.050 Uiso 1 1 calc R . .
C45 C 0.8150(3) 0.5133(3) 0.6321(2) 0.0274(7) Uani 1 1 d . . .
C14 C 1.0750(3) 0.9568(2) 0.3420(2) 0.0290(8) Uani 1 1 d . . .
H14A H 1.0515 1.0117 0.3565 0.044 Uiso 1 1 calc R . .
H14B H 1.0197 0.9538 0.3049 0.044 Uiso 1 1 calc R . .
H14C H 1.1576 0.9636 0.3057 0.044 Uiso 1 1 calc R . .
C10 C 0.6683(3) 0.8461(3) 0.3386(2) 0.0320(8) Uani 1 1 d . . .
H10A H 0.6028 0.8472 0.3077 0.048 Uiso 1 1 calc R . .
H10B H 0.7228 0.7904 0.3445 0.048 Uiso 1 1 calc R . .
H10C H 0.7134 0.9046 0.3007 0.048 Uiso 1 1 calc R . .
C25 C 0.1423(3) 0.8888(3) 0.8270(3) 0.0384(9) Uani 1 1 d . . .
H25 H 0.0592 0.9048 0.8417 0.046 Uiso 1 1 calc R . .
C41 C 0.3519(4) 0.4616(3) 0.7208(3) 0.0411(10) Uani 1 1 d . . .
C48 C 0.8484(4) 0.4043(3) 0.6771(3) 0.0429(10) Uani 1 1 d . . .
H48A H 0.8459 0.3817 0.7448 0.064 Uiso 1 1 calc R . .
H48B H 0.9299 0.3926 0.6470 0.064 Uiso 1 1 calc R . .
H48C H 0.7905 0.3699 0.6681 0.064 Uiso 1 1 calc R . .
C43 C 0.2900(4) 0.3792(3) 0.8144(3) 0.0447(10) Uani 1 1 d . . .
H43A H 0.3467 0.3238 0.8341 0.067 Uiso 1 1 calc R . .
H43B H 0.2178 0.3610 0.8036 0.067 Uiso 1 1 calc R . .
H43C H 0.2669 0.4013 0.8639 0.067 Uiso 1 1 calc R . .
C47 C 0.8129(4) 0.5498(4) 0.5251(3) 0.0502(11) Uani 1 1 d . . .
H47A H 0.7508 0.5172 0.5181 0.075 Uiso 1 1 calc R . .
H47B H 0.8920 0.5362 0.4930 0.075 Uiso 1 1 calc R . .
H47C H 0.7946 0.6189 0.4971 0.075 Uiso 1 1 calc R . .
C42 C 0.2607(4) 0.5504(4) 0.6857(3) 0.0573(13) Uani 1 1 d . . .
H42A H 0.1908 0.5316 0.6726 0.086 Uiso 1 1 calc R . .
H42B H 0.3011 0.6018 0.6279 0.086 Uiso 1 1 calc R . .
H42C H 0.2336 0.5730 0.7346 0.086 Uiso 1 1 calc R . .
C44 C 0.3864(5) 0.4221(4) 0.6446(3) 0.0657(16) Uani 1 1 d . . .
H44A H 0.4472 0.3697 0.6633 0.099 Uiso 1 1 calc R . .
H44B H 0.4192 0.4734 0.5835 0.099 Uiso 1 1 calc R . .
H44C H 0.3142 0.3987 0.6392 0.099 Uiso 1 1 calc R . .
O6 O 0.6895(5) 0.1429(9) 0.8685(5) 0.229(5) Uani 1 1 d . . .
O3 O 0.5985(6) 0.2529(3) 0.7541(7) 0.220(5) 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 N1 1.934(3) . ?
Cu1 O1 1.940(2) . ?
Cu1 N3 1.977(3) . ?
Cu1 N2 2.037(3) . ?
Cu1 N4 2.329(3) . ?
Cl1 O6 1.349(5) . ?
Cl1 O5 1.367(3) . ?
Cl1 O3 1.380(6) . ?
Cl1 O4 1.416(4) . ?
O1 C2 1.290(4) . ?
O2 C33 1.367(4) . ?
O2 C36 1.383(4) . ?
N3 C27 1.346(4) . ?
N3 C23 1.351(4) . ?
N4 C35 1.372(4) . ?
N4 C34 1.374(4) . ?
N1 C1 1.355(4) . ?
N1 C15 1.403(4) . ?
N2 C22 1.492(4) . ?
N2 C28 1.504(4) . ?
N2 C21 1.504(4) . ?
C2 C3 1.440(4) . ?
C2 C1 1.458(4) . ?
C3 C4 1.369(4) . ?
C3 C7 1.546(4) . ?
C23 C24 1.387(5) . ?
C23 C22 1.498(5) . ?
C4 C5 1.434(4) . ?
C5 C6 1.367(4) . ?
C5 C11 1.539(4) . ?
C40 C39 1.370(4) . ?
C40 C35 1.403(4) . ?
C34 C33 1.410(4) . ?
C34 C29 1.410(4) . ?
C35 C36 1.412(4) . ?
C33 C32 1.385(5) . ?
C1 C6 1.418(4) . ?
C11 C13 1.530(4) . ?
C11 C14 1.533(5) . ?
C11 C12 1.539(4) . ?
C29 C30 1.385(4) . ?
C29 C28 1.507(4) . ?
C32 C31 1.384(5) . ?
C15 C16 1.398(4) . ?
C15 C20 1.413(4) . ?
C36 C37 1.401(5) . ?
C7 C9 1.530(5) . ?
C7 C10 1.533(5) . ?
C7 C8 1.551(4) . ?
C30 C31 1.401(5) . ?
C39 C38 1.416(5) . ?
C39 C45 1.534(5) . ?
C20 C19 1.404(4) . ?
C20 C21 1.492(5) . ?
C27 C26 1.373(5) . ?
C24 C25 1.376(5) . ?
C19 C18 1.384(5) . ?
C38 C37 1.383(5) . ?
C16 C17 1.391(4) . ?
C37 C41 1.538(5) . ?
C26 C25 1.394(6) . ?
C18 C17 1.391(5) . ?
C46 C45 1.536(5) . ?
C45 C48 1.525(5) . ?
C45 C47 1.529(5) . ?
C41 C43 1.536(5) . ?
C41 C44 1.536(6) . ?
C41 C42 1.547(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 O1 84.09(9) . . ?
N1 Cu1 N3 165.35(11) . . ?
O1 Cu1 N3 93.12(10) . . ?
N1 Cu1 N2 96.31(10) . . ?
O1 Cu1 N2 169.53(10) . . ?
N3 Cu1 N2 83.86(10) . . ?
N1 Cu1 N4 98.08(10) . . ?
O1 Cu1 N4 100.29(9) . . ?
N3 Cu1 N4 96.57(10) . . ?
N2 Cu1 N4 90.03(10) . . ?
O6 Cl1 O5 113.0(4) . . ?
O6 Cl1 O3 106.0(6) . . ?
O5 Cl1 O3 105.5(4) . . ?
O6 Cl1 O4 113.5(3) . . ?
O5 Cl1 O4 110.7(2) . . ?
O3 Cl1 O4 107.6(3) . . ?
C2 O1 Cu1 112.44(18) . . ?
C33 O2 C36 118.4(2) . . ?
C27 N3 C23 119.8(3) . . ?
C27 N3 Cu1 126.2(2) . . ?
C23 N3 Cu1 114.1(2) . . ?
C35 N4 C34 116.0(3) . . ?
C35 N4 Cu1 115.84(19) . . ?
C34 N4 Cu1 106.38(19) . . ?
C1 N1 C15 124.0(3) . . ?
C1 N1 Cu1 112.42(19) . . ?
C15 N1 Cu1 121.7(2) . . ?
C22 N2 C28 110.2(2) . . ?
C22 N2 C21 109.7(2) . . ?
C28 N2 C21 109.2(2) . . ?
C22 N2 Cu1 105.30(18) . . ?
C28 N2 Cu1 113.59(19) . . ?
C21 N2 Cu1 108.70(18) . . ?
O1 C2 C3 123.6(3) . . ?
O1 C2 C1 117.6(3) . . ?
C3 C2 C1 118.7(3) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 C7 122.8(3) . . ?
C2 C3 C7 120.0(3) . . ?
N3 C23 C24 120.9(3) . . ?
N3 C23 C22 114.8(3) . . ?
C24 C23 C22 124.2(3) . . ?
C3 C4 C5 124.8(3) . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 C11 122.3(3) . . ?
C4 C5 C11 119.4(3) . . ?
C39 C40 C35 121.1(3) . . ?
N4 C34 C33 121.9(3) . . ?
N4 C34 C29 119.0(3) . . ?
C33 C34 C29 119.1(3) . . ?
N4 C35 C40 118.5(3) . . ?
N4 C35 C36 122.7(3) . . ?
C40 C35 C36 118.8(3) . . ?
O2 C33 C32 118.4(3) . . ?
O2 C33 C34 120.3(3) . . ?
C32 C33 C34 121.2(3) . . ?
N1 C1 C6 126.5(3) . . ?
N1 C1 C2 113.3(3) . . ?
C6 C1 C2 120.2(3) . . ?
C5 C6 C1 120.6(3) . . ?
C13 C11 C14 108.0(3) . . ?
C13 C11 C5 112.4(3) . . ?
C14 C11 C5 110.1(3) . . ?
C13 C11 C12 108.9(3) . . ?
C14 C11 C12 108.8(3) . . ?
C5 C11 C12 108.6(3) . . ?
C30 C29 C34 119.2(3) . . ?
C30 C29 C28 121.9(3) . . ?
C34 C29 C28 118.8(3) . . ?
C31 C32 C33 118.9(3) . . ?
C16 C15 N1 122.8(3) . . ?
C16 C15 C20 119.6(3) . . ?
N1 C15 C20 117.3(3) . . ?
N2 C22 C23 111.0(3) . . ?
O2 C36 C37 119.1(3) . . ?
O2 C36 C35 119.1(3) . . ?
C37 C36 C35 121.8(3) . . ?
C9 C7 C10 108.4(3) . . ?
C9 C7 C3 109.9(3) . . ?
C10 C7 C3 111.2(3) . . ?
C9 C7 C8 108.9(3) . . ?
C10 C7 C8 107.7(3) . . ?
C3 C7 C8 110.6(3) . . ?
C29 C30 C31 120.5(3) . . ?
C40 C39 C38 117.4(3) . . ?
C40 C39 C45 122.8(3) . . ?
C38 C39 C45 119.7(3) . . ?
C19 C20 C15 118.1(3) . . ?
C19 C20 C21 119.9(3) . . ?
C15 C20 C21 122.1(3) . . ?
N3 C27 C26 122.0(3) . . ?
C25 C24 C23 119.1(4) . . ?
C18 C19 C20 121.9(3) . . ?
C37 C38 C39 124.5(3) . . ?
C20 C21 N2 112.2(3) . . ?
C32 C31 C30 120.9(3) . . ?
C17 C16 C15 121.0(3) . . ?
N2 C28 C29 114.1(2) . . ?
C38 C37 C36 115.6(3) . . ?
C38 C37 C41 122.5(3) . . ?
C36 C37 C41 121.8(3) . . ?
C27 C26 C25 118.4(3) . . ?
C19 C18 C17 119.5(3) . . ?
C16 C17 C18 119.9(3) . . ?
C48 C45 C47 110.3(3) . . ?
C48 C45 C39 108.5(3) . . ?
C47 C45 C39 110.6(3) . . ?
C48 C45 C46 108.3(3) . . ?
C47 C45 C46 107.4(3) . . ?
C39 C45 C46 111.7(3) . . ?
C24 C25 C26 119.8(3) . . ?
C43 C41 C44 107.1(3) . . ?
C43 C41 C37 111.7(3) . . ?
C44 C41 C37 111.1(3) . . ?
C43 C41 C42 110.4(4) . . ?
C44 C41 C42 108.5(4) . . ?
C37 C41 C42 108.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.080

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 233 44 ' '
2 0.342 0.635 0.459 9 0 ' '
3 0.658 0.365 0.541 9 0 ' '
_platon_squeeze_details          ?
# start Validation Reply Form
_vrf_PLAT990_platon_sqd          
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note 
RESPONSE: Squeeze was done in order to remove disordered two water and one 
methanol molecules.
;

# end Validation Reply Form_shelxl_version_number 97
