# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_mo_snm_ir_mebzimpycubpy_3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2407715'
loop_
_audit_author_name
_audit_author_address
'SOMNATH MAJI'
;IIT Hyderabad
India
;
_audit_update_record             
;
2024-12-04 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2024-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Mebzimpy-Cu-phen
_chemical_formula_moiety         '2(C31 H25 Cu N7), 4(Cl O4), [+ solvents]'
_chemical_formula_sum            'C64 H59 Cl4 Cu2 N15 O19'
_chemical_formula_weight         1611.14
_chemical_melting_point          ?
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'
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'

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

_cell_length_a                   8.9566(9)
_cell_length_b                   13.6649(12)
_cell_length_c                   29.392(3)
_cell_angle_alpha                80.736(3)
_cell_angle_beta                 84.755(3)
_cell_angle_gamma                82.120(3)
_cell_volume                     3508.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.18
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5702
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1166 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.7649.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1652
_exptl_crystal_recrystallization_method 
'Using vapour diffusion methode, by dissolving the complex in a mixture of acetonitrile and methanol'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1390
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            110906
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.770
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8519
_reflns_number_total             15497
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         15497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²+1.6283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1845
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C33(H33), C40(H40), C18(H18), C53(H53), C42(H42), C22(H22),
 C49(H49), C46(H46), C17(H17), C38(H38), C47(H47), C32(H32), C48(H48), C62(H62),
  C28(H28), C37(H37), C7(H7), C2(H2), C39(H39), C24(H24), C54(H54), C31(H31),
 C10(H10), C11(H11), C23(H23), C55(H55), C8(H8), C15(H15), C16(H16), C56(H56),
 C9(H9), C1(H1), C30(H30), C29(H29), C61(H61), C59(H59), C60(H60)
1.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.66400(6) 0.52327(4) 0.15579(2) 0.04036(16) Uani 1 1 d . . . . .
Cu2 Cu -0.18106(6) 0.91953(4) 0.35390(2) 0.04156(16) Uani 1 1 d . . . . .
Cl4 Cl 0.19457(13) 1.04905(9) 0.32951(4) 0.0540(3) Uani 1 1 d . . . . .
Cl1 Cl 1.04652(18) 0.61640(13) 0.09375(5) 0.0788(4) Uani 1 1 d . . . . .
Cl3 Cl 0.13970(18) 0.46667(12) 0.39213(6) 0.0803(4) Uani 1 1 d . . . . .
Cl2 Cl 0.5158(2) 0.18358(12) 0.09626(5) 0.0832(4) Uani 1 1 d . . . . .
N12 N -0.0762(4) 0.8154(2) 0.40054(11) 0.0390(8) Uani 1 1 d . . . . .
N8 N -0.2946(4) 1.0221(3) 0.31020(11) 0.0428(8) Uani 1 1 d . . . . .
N4 N 0.6928(4) 0.5204(2) 0.22252(11) 0.0408(8) Uani 1 1 d . . . . .
N3 N 0.5721(4) 0.6665(3) 0.14017(11) 0.0451(9) Uani 1 1 d . . . . .
N5 N 0.4627(4) 0.4594(3) 0.18907(11) 0.0432(8) Uani 1 1 d . . . . .
N10 N -0.1025(4) 0.8751(3) 0.29317(11) 0.0414(8) Uani 1 1 d . . . . .
N13 N -0.4565(4) 1.1417(3) 0.40783(12) 0.0450(9) Uani 1 1 d . . . . .
N1 N 0.6664(4) 0.5348(3) 0.08828(11) 0.0418(8) Uani 1 1 d . . . . .
N9 N -0.2761(4) 1.0167(3) 0.39697(11) 0.0439(8) Uani 1 1 d . . . . .
N2 N 0.7861(4) 0.3937(2) 0.14595(11) 0.0418(8) Uani 1 1 d . . . . .
N14 N -0.1197(4) 0.8938(3) 0.21700(11) 0.0499(9) Uani 1 1 d . . . . .
N11 N -0.3475(4) 0.8115(3) 0.37139(13) 0.0520(10) Uani 1 1 d . . . . .
N6 N 0.4640(4) 0.7826(3) 0.08728(13) 0.0518(10) Uani 1 1 d . . . . .
N7 N 0.9061(4) 0.2982(3) 0.09616(13) 0.0528(10) Uani 1 1 d . . . . .
O15 O 0.2927(4) 1.0138(3) 0.36555(12) 0.0812(11) Uani 1 1 d . . . . .
O13 O 0.1943(5) 1.1547(3) 0.31714(15) 0.0916(13) Uani 1 1 d . . . . .
C44 C -0.3771(5) 1.0869(3) 0.37728(14) 0.0410(10) Uani 1 1 d . . . . .
C41 C -0.0014(5) 0.8021(3) 0.27593(14) 0.0435(10) Uani 1 1 d . . . . .
C34 C -0.2815(5) 1.0144(3) 0.26502(14) 0.0434(10) Uani 1 1 d . . . . .
C43 C -0.3861(5) 1.0965(3) 0.32687(14) 0.0419(10) Uani 1 1 d . . . . .
C26 C 0.4570(5) 0.4520(3) 0.23525(14) 0.0387(9) Uani 1 1 d . . . . .
C13 C 0.8126(5) 0.3822(3) 0.10179(14) 0.0464(11) Uani 1 1 d . . . . .
C3 C 0.5993(5) 0.6191(3) 0.06440(14) 0.0465(11) Uani 1 1 d . . . . .
C45 C -0.2885(5) 1.0258(3) 0.44360(14) 0.0434(10) Uani 1 1 d . . . . .
C27 C 0.5856(5) 0.4867(3) 0.25398(13) 0.0412(10) Uani 1 1 d . . . . .
C19 C 0.8624(5) 0.3108(3) 0.17114(15) 0.0435(10) Uani 1 1 d . . . . .
C25 C 0.3394(5) 0.4133(3) 0.26301(16) 0.0502(11) Uani 1 1 d . . . . .
H25 H 0.336122 0.409850 0.294938 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5121(5) 0.7482(3) 0.16159(15) 0.0462(11) Uani 1 1 d . . . . .
C35 C -0.1704(5) 0.9293(3) 0.25740(14) 0.0455(10) Uani 1 1 d . . . . .
C4 C 0.5405(5) 0.6904(3) 0.09600(14) 0.0458(11) Uani 1 1 d . . . . .
C57 C -0.1546(5) 0.7404(3) 0.42211(14) 0.0455(11) Uani 1 1 d . . . . .
C50 C -0.4029(5) 1.1042(3) 0.45043(15) 0.0467(11) Uani 1 1 d . . . . .
C5 C 0.4451(5) 0.8217(3) 0.12860(17) 0.0538(12) Uani 1 1 d . . . . .
C12 C 0.7431(5) 0.4615(3) 0.06753(14) 0.0455(11) Uani 1 1 d . . . . .
C33 C -0.3649(5) 1.0832(3) 0.23432(15) 0.0521(12) Uani 1 1 d . . . . .
H33 H -0.357855 1.077664 0.203051 0.063 Uiso 1 1 calc R U . . .
C40 C 0.0965(5) 0.7255(3) 0.29812(17) 0.0515(11) Uani 1 1 d . . . . .
H40 H 0.103116 0.716541 0.329949 0.062 Uiso 1 1 calc R U . . .
C36 C -0.0098(5) 0.8129(3) 0.22817(15) 0.0478(11) Uani 1 1 d . . . . .
C18 C 0.8716(5) 0.2834(3) 0.21849(15) 0.0493(11) Uani 1 1 d . . . . .
H18 H 0.820708 0.323270 0.239229 0.059 Uiso 1 1 calc R U . . .
C53 C 0.0590(5) 0.8214(3) 0.41547(15) 0.0476(11) Uani 1 1 d . . . . .
H53 H 0.113888 0.872127 0.400968 0.057 Uiso 1 1 calc R U . . .
C14 C 0.9397(5) 0.2500(3) 0.14042(16) 0.0496(11) Uani 1 1 d . . . . .
C58 C -0.3000(5) 0.7350(4) 0.40279(16) 0.0505(11) Uani 1 1 d . . . . .
C42 C -0.4679(5) 1.1684(3) 0.29711(16) 0.0518(11) Uani 1 1 d . . . . .
H42 H -0.528464 1.221730 0.308068 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3519(5) 0.4266(4) 0.16999(17) 0.0570(12) Uani 1 1 d . . . . .
H22 H 0.354614 0.432372 0.137975 0.068 Uiso 1 1 calc R U . . .
C49 C -0.4433(6) 1.1314(4) 0.49403(17) 0.0577(13) Uani 1 1 d . . . . .
H49 H -0.518459 1.183738 0.498525 0.069 Uiso 1 1 calc R U . . .
C46 C -0.2102(5) 0.9736(4) 0.48028(15) 0.0539(12) Uani 1 1 d . . . . .
H46 H -0.133175 0.922146 0.476099 0.065 Uiso 1 1 calc R U . . .
C17 C 0.9583(6) 0.1955(4) 0.23358(18) 0.0634(14) Uani 1 1 d . . . . .
H17 H 0.965602 0.174836 0.265114 0.076 Uiso 1 1 calc R U . . .
C38 C 0.1738(6) 0.6760(4) 0.22337(19) 0.0655(14) Uani 1 1 d . . . . .
H38 H 0.235769 0.632455 0.206446 0.079 Uiso 1 1 calc R U . . .
C47 C -0.2509(6) 1.0009(4) 0.52313(16) 0.0586(13) Uani 1 1 d . . . . .
H47 H -0.199620 0.967529 0.548356 0.070 Uiso 1 1 calc R U . . .
C32 C -0.4578(5) 1.1594(4) 0.25094(17) 0.0585(13) Uani 1 1 d . . . . .
H32 H -0.515114 1.205913 0.230733 0.070 Uiso 1 1 calc R U . . .
C48 C -0.3670(6) 1.0773(4) 0.52975(16) 0.0594(13) Uani 1 1 d . . . . .
H48 H -0.393372 1.091817 0.559497 0.071 Uiso 1 1 calc R U . . .
C62 C -0.4764(6) 0.8102(5) 0.35203(19) 0.0696(15) Uani 1 1 d . . . . .
H62 H -0.510786 0.864488 0.330567 0.083 Uiso 1 1 calc R U . . .
C28 C 0.5992(6) 0.4845(4) 0.30062(15) 0.0622(14) Uani 1 1 d . . . . .
H28 H 0.522982 0.463875 0.322246 0.075 Uiso 1 1 calc R U . . .
C37 C 0.0764(6) 0.7504(4) 0.20044(17) 0.0576(13) Uani 1 1 d . . . . .
H37 H 0.069048 0.758088 0.168672 0.069 Uiso 1 1 calc R U . . .
C7 C 0.5127(6) 0.7648(4) 0.20700(17) 0.0597(13) Uani 1 1 d . . . . .
H7 H 0.557398 0.716729 0.229486 0.072 Uiso 1 1 calc R U . . .
C52 C -0.1680(7) 0.9299(4) 0.17041(15) 0.0733(16) Uani 1 1 d . . . . .
H52A H -0.275200 0.929950 0.170486 0.110 Uiso 1 1 calc R U . . .
H52B H -0.117248 0.886751 0.149543 0.110 Uiso 1 1 calc R U . . .
H52C H -0.143158 0.996519 0.160615 0.110 Uiso 1 1 calc R U . . .
C2 C 0.6026(6) 0.6304(4) 0.01706(15) 0.0636(14) Uani 1 1 d . . . . .
H2 H 0.555382 0.687889 0.000180 0.076 Uiso 1 1 calc R U . . .
O16 O 0.2452(6) 1.0023(4) 0.29149(14) 0.1286(19) Uani 1 1 d . . . . .
C39 C 0.1828(5) 0.6637(4) 0.27112(18) 0.0606(13) Uani 1 1 d . . . . .
H39 H 0.249792 0.611742 0.285002 0.073 Uiso 1 1 calc R U . . .
C24 C 0.2275(5) 0.3799(4) 0.24274(19) 0.0626(13) Uani 1 1 d . . . . .
H24 H 0.147473 0.354002 0.260984 0.075 Uiso 1 1 calc R U . . .
C54 C 0.1192(6) 0.7551(4) 0.45144(18) 0.0655(14) Uani 1 1 d . . . . .
H54 H 0.214132 0.760301 0.460570 0.079 Uiso 1 1 calc R U . . .
C31 C 0.8166(5) 0.5497(4) 0.23648(16) 0.0566(12) Uani 1 1 d . . . . .
H31 H 0.889544 0.573558 0.214480 0.068 Uiso 1 1 calc R U . . .
C10 C 0.3787(6) 0.9136(4) 0.1390(2) 0.0703(15) Uani 1 1 d . . . . .
H10 H 0.335137 0.962619 0.116635 0.084 Uiso 1 1 calc R U . . .
C11 C 0.7508(6) 0.4685(4) 0.01969(15) 0.0642(14) Uani 1 1 d . . . . .
H11 H 0.802809 0.417773 0.004654 0.077 Uiso 1 1 calc R U . . .
C23 C 0.2338(6) 0.3846(4) 0.1963(2) 0.0664(14) Uani 1 1 d . . . . .
H23 H 0.160469 0.360232 0.182275 0.080 Uiso 1 1 calc R U . . .
C55 C 0.0385(7) 0.6819(4) 0.47354(18) 0.0711(15) Uani 1 1 d . . . . .
H55 H 0.076307 0.637547 0.498468 0.085 Uiso 1 1 calc R U . . .
C8 C 0.4435(6) 0.8562(4) 0.21698(19) 0.0702(15) Uani 1 1 d . . . . .
H8 H 0.439584 0.869000 0.247223 0.084 Uiso 1 1 calc R U . . .
C51 C -0.5805(6) 1.2225(4) 0.39985(18) 0.0650(14) Uani 1 1 d . . . . .
H51A H -0.541416 1.281179 0.383342 0.097 Uiso 1 1 calc R U . . .
H51B H -0.628870 1.236729 0.428976 0.097 Uiso 1 1 calc R U . . .
H51C H -0.652500 1.202627 0.381982 0.097 Uiso 1 1 calc R U . . .
C15 C 1.0300(6) 0.1627(4) 0.1554(2) 0.0706(15) Uani 1 1 d . . . . .
H15 H 1.084088 0.123566 0.134882 0.085 Uiso 1 1 calc R U . . .
C16 C 1.0357(6) 0.1368(4) 0.2022(2) 0.0738(16) Uani 1 1 d . . . . .
H16 H 1.093582 0.077596 0.213541 0.089 Uiso 1 1 calc R U . . .
C56 C -0.0995(6) 0.6743(4) 0.45855(17) 0.0638(14) Uani 1 1 d . . . . .
H56 H -0.155497 0.624181 0.473161 0.077 Uiso 1 1 calc R U . . .
C21 C 0.3974(7) 0.8320(4) 0.04423(18) 0.0839(19) Uani 1 1 d . . . . .
H21A H 0.476308 0.851578 0.021613 0.126 Uiso 1 1 calc R U . . .
H21B H 0.329892 0.890182 0.050242 0.126 Uiso 1 1 calc R U . . .
H21C H 0.342456 0.786665 0.032756 0.126 Uiso 1 1 calc R U . . .
C9 C 0.3802(6) 0.9290(4) 0.1841(2) 0.0758(16) Uani 1 1 d . . . . .
H9 H 0.337414 0.990038 0.192416 0.091 Uiso 1 1 calc R U . . .
C1 C 0.6778(7) 0.5542(4) -0.00461(16) 0.0719(16) Uani 1 1 d . . . . .
H1 H 0.679658 0.560380 -0.036628 0.086 Uiso 1 1 calc R U . . .
O5 O 0.5505(8) 0.2763(4) 0.0770(2) 0.167(3) Uani 1 1 d . . . . .
C30 C 0.8371(6) 0.5450(4) 0.28258(18) 0.0734(16) Uani 1 1 d . . . . .
H30 H 0.924631 0.563017 0.291916 0.088 Uiso 1 1 calc R U . . .
C29 C 0.7258(7) 0.5131(5) 0.31455(18) 0.0802(17) Uani 1 1 d . . . . .
H29 H 0.736607 0.511027 0.345871 0.096 Uiso 1 1 calc R U . . .
O2 O 1.1824(7) 0.6429(5) 0.0984(2) 0.171(3) Uani 1 1 d . . . . .
O6 O 0.4227(9) 0.1501(5) 0.0696(2) 0.194(3) Uani 1 1 d . . . . .
C20 C 0.9639(8) 0.2586(5) 0.05389(18) 0.095(2) Uani 1 1 d . . . . .
H20A H 0.880951 0.246968 0.037822 0.143 Uiso 1 1 calc R U . . .
H20B H 1.028075 0.196875 0.061532 0.143 Uiso 1 1 calc R U . . .
H20C H 1.020878 0.305900 0.034479 0.143 Uiso 1 1 calc R U . . .
C61 C -0.5590(7) 0.7321(7) 0.3627(3) 0.097(2) Uani 1 1 d . . . . .
H61 H -0.646181 0.731957 0.347818 0.116 Uiso 1 1 calc R U . . .
C59 C -0.3813(7) 0.6552(5) 0.4164(2) 0.0870(18) Uani 1 1 d . . . . .
H59 H -0.349049 0.602949 0.439096 0.104 Uiso 1 1 calc R U . . .
O12 O 0.1452(9) 0.3956(5) 0.3613(2) 0.183(3) Uani 1 1 d . . . . .
O1 O 0.9795(8) 0.6525(6) 0.05382(19) 0.192(3) Uani 1 1 d . . . . .
O4 O 1.0768(8) 0.5111(5) 0.0869(3) 0.180(3) Uani 1 1 d . . . . .
O7 O 0.4486(11) 0.1790(6) 0.1401(2) 0.213(4) Uani 1 1 d . . . . .
O11 O 0.1512(9) 0.4207(6) 0.43509(19) 0.214(4) Uani 1 1 d . . . . .
O10 O 0.0052(9) 0.5241(6) 0.3864(3) 0.220(4) Uani 1 1 d . . . . .
C60 C -0.5136(8) 0.6557(7) 0.3947(3) 0.110(3) Uani 1 1 d . . . . .
H60 H -0.570387 0.602598 0.402615 0.132 Uiso 1 1 calc R U . . .
O8 O 0.6401(10) 0.1163(7) 0.1057(4) 0.252(5) Uani 1 1 d . . . . .
O9 O 0.2481(10) 0.5211(8) 0.3765(2) 0.280(6) Uani 1 1 d . . . . .
O3 O 0.9523(6) 0.6158(6) 0.13223(17) 0.163(3) Uani 1 1 d . . . . .
O14 O 0.0441(4) 1.0311(3) 0.34496(16) 0.0958(13) 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 N4 1.995(3) . ?
Cu1 N3 2.014(3) . ?
Cu1 N5 2.192(3) . ?
Cu1 N1 1.964(3) . ?
Cu1 N2 1.998(3) . ?
Cu2 N12 2.007(3) . ?
Cu2 N8 1.979(3) . ?
Cu2 N10 2.013(3) . ?
Cu2 N9 2.031(3) . ?
Cu2 N11 2.210(4) . ?
Cl4 O15 1.420(3) . ?
Cl4 O13 1.430(4) . ?
Cl4 O16 1.385(4) . ?
Cl4 O14 1.423(4) . ?
Cl1 O2 1.340(5) . ?
Cl1 O1 1.357(6) . ?
Cl1 O4 1.470(7) . ?
Cl1 O3 1.347(4) . ?
Cl3 O12 1.425(6) . ?
Cl3 O11 1.323(5) . ?
Cl3 O10 1.353(6) . ?
Cl3 O9 1.309(6) . ?
Cl2 O5 1.367(5) . ?
Cl2 O6 1.364(6) . ?
Cl2 O7 1.368(6) . ?
Cl2 O8 1.362(7) . ?
N12 C57 1.361(5) . ?
N12 C53 1.342(5) . ?
N8 C34 1.342(5) . ?
N8 C43 1.343(5) . ?
N4 C27 1.346(5) . ?
N4 C31 1.347(5) . ?
N3 C6 1.390(5) . ?
N3 C4 1.334(5) . ?
N5 C26 1.342(5) . ?
N5 C22 1.343(5) . ?
N10 C41 1.379(5) . ?
N10 C35 1.329(5) . ?
N13 C44 1.351(5) . ?
N13 C50 1.377(5) . ?
N13 C51 1.461(5) . ?
N1 C3 1.344(5) . ?
N1 C12 1.334(5) . ?
N9 C44 1.324(5) . ?
N9 C45 1.389(5) . ?
N2 C13 1.329(5) . ?
N2 C19 1.382(5) . ?
N14 C35 1.370(5) . ?
N14 C36 1.394(6) . ?
N14 C52 1.462(5) . ?
N11 C58 1.329(6) . ?
N11 C62 1.336(6) . ?
N6 C4 1.346(5) . ?
N6 C5 1.391(6) . ?
N6 C21 1.472(6) . ?
N7 C13 1.349(5) . ?
N7 C14 1.399(6) . ?
N7 C20 1.458(6) . ?
C44 C43 1.475(6) . ?
C41 C40 1.388(6) . ?
C41 C36 1.395(6) . ?
C34 C35 1.456(6) . ?
C34 C33 1.383(6) . ?
C43 C42 1.381(6) . ?
C26 C27 1.485(6) . ?
C26 C25 1.382(6) . ?
C13 C12 1.467(6) . ?
C3 C4 1.467(6) . ?
C3 C2 1.373(6) . ?
C45 C50 1.403(6) . ?
C45 C46 1.384(6) . ?
C27 C28 1.383(6) . ?
C19 C18 1.389(6) . ?
C19 C14 1.398(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.375(7) . ?
C6 C5 1.391(6) . ?
C6 C7 1.390(6) . ?
C57 C58 1.483(6) . ?
C57 C56 1.367(6) . ?
C50 C49 1.394(6) . ?
C5 C10 1.383(7) . ?
C12 C11 1.390(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.367(6) . ?
C40 H40 0.9300 . ?
C40 C39 1.365(6) . ?
C36 C37 1.386(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.370(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.375(6) . ?
C14 C15 1.380(6) . ?
C58 C59 1.380(7) . ?
C42 H42 0.9300 . ?
C42 C32 1.376(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(7) . ?
C49 H49 0.9300 . ?
C49 C48 1.363(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.374(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.395(7) . ?
C38 H38 0.9300 . ?
C38 C37 1.375(7) . ?
C38 C39 1.395(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.392(7) . ?
C32 H32 0.9300 . ?
C48 H48 0.9300 . ?
C62 H62 0.9300 . ?
C62 C61 1.361(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.365(7) . ?
C37 H37 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.380(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C1 1.373(7) . ?
C39 H39 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.354(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.360(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.374(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.376(7) . ?
C11 H11 0.9300 . ?
C11 C1 1.384(7) . ?
C23 H23 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.371(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(7) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.366(7) . ?
C16 H16 0.9300 . ?
C56 H56 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C9 H9 0.9300 . ?
C1 H1 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.372(7) . ?
C29 H29 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C61 H61 0.9300 . ?
C61 C60 1.333(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.394(9) . ?
C60 H60 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
N4 Cu1 N3 99.34(14) . . ?
N4 Cu1 N5 78.33(13) . . ?
N4 Cu1 N2 99.44(14) . . ?
N3 Cu1 N5 98.93(14) . . ?
N1 Cu1 N4 170.91(14) . . ?
N1 Cu1 N3 79.80(14) . . ?
N1 Cu1 N5 110.76(14) . . ?
N1 Cu1 N2 79.77(14) . . ?
N2 Cu1 N3 157.74(14) . . ?
N2 Cu1 N5 96.48(13) . . ?
N12 Cu2 N10 103.27(13) . . ?
N12 Cu2 N9 98.64(13) . . ?
N12 Cu2 N11 78.04(14) . . ?
N8 Cu2 N12 176.88(14) . . ?
N8 Cu2 N10 79.12(13) . . ?
N8 Cu2 N9 79.31(14) . . ?
N8 Cu2 N11 99.81(15) . . ?
N10 Cu2 N9 156.56(14) . . ?
N10 Cu2 N11 95.67(13) . . ?
N9 Cu2 N11 96.93(14) . . ?
O15 Cl4 O13 109.1(2) . . ?
O15 Cl4 O14 110.2(3) . . ?
O16 Cl4 O15 109.4(3) . . ?
O16 Cl4 O13 109.6(3) . . ?
O16 Cl4 O14 111.0(3) . . ?
O14 Cl4 O13 107.6(3) . . ?
O2 Cl1 O1 118.0(4) . . ?
O2 Cl1 O4 104.9(4) . . ?
O2 Cl1 O3 114.1(4) . . ?
O1 Cl1 O4 97.5(5) . . ?
O3 Cl1 O1 114.6(4) . . ?
O3 Cl1 O4 104.6(4) . . ?
O11 Cl3 O12 110.3(5) . . ?
O11 Cl3 O10 112.3(5) . . ?
O10 Cl3 O12 104.8(5) . . ?
O9 Cl3 O12 105.6(5) . . ?
O9 Cl3 O11 114.4(5) . . ?
O9 Cl3 O10 108.8(7) . . ?
O5 Cl2 O7 114.2(5) . . ?
O6 Cl2 O5 110.6(4) . . ?
O6 Cl2 O7 108.0(5) . . ?
O8 Cl2 O5 113.1(5) . . ?
O8 Cl2 O6 112.0(6) . . ?
O8 Cl2 O7 98.2(6) . . ?
C57 N12 Cu2 117.7(3) . . ?
C53 N12 Cu2 123.9(3) . . ?
C53 N12 C57 117.9(4) . . ?
C34 N8 Cu2 119.5(3) . . ?
C34 N8 C43 121.7(4) . . ?
C43 N8 Cu2 118.8(3) . . ?
C27 N4 Cu1 118.3(3) . . ?
C27 N4 C31 120.0(4) . . ?
C31 N4 Cu1 121.8(3) . . ?
C6 N3 Cu1 140.5(3) . . ?
C4 N3 Cu1 112.6(3) . . ?
C4 N3 C6 106.3(3) . . ?
C26 N5 Cu1 112.1(3) . . ?
C26 N5 C22 118.4(4) . . ?
C22 N5 Cu1 129.5(3) . . ?
C41 N10 Cu2 140.1(3) . . ?
C35 N10 Cu2 112.9(3) . . ?
C35 N10 C41 106.9(3) . . ?
C44 N13 C50 106.7(3) . . ?
C44 N13 C51 128.9(4) . . ?
C50 N13 C51 124.4(4) . . ?
C3 N1 Cu1 118.8(3) . . ?
C12 N1 Cu1 118.7(3) . . ?
C12 N1 C3 122.3(4) . . ?
C44 N9 Cu2 112.9(3) . . ?
C44 N9 C45 106.1(3) . . ?
C45 N9 Cu2 139.9(3) . . ?
C13 N2 Cu1 113.8(3) . . ?
C13 N2 C19 106.4(3) . . ?
C19 N2 Cu1 139.6(3) . . ?
C35 N14 C36 106.8(3) . . ?
C35 N14 C52 128.7(4) . . ?
C36 N14 C52 124.5(4) . . ?
C58 N11 Cu2 111.9(3) . . ?
C58 N11 C62 119.0(5) . . ?
C62 N11 Cu2 128.8(4) . . ?
C4 N6 C5 107.1(3) . . ?
C4 N6 C21 128.2(4) . . ?
C5 N6 C21 124.4(4) . . ?
C13 N7 C14 106.7(3) . . ?
C13 N7 C20 129.8(4) . . ?
C14 N7 C20 123.5(4) . . ?
N13 C44 C43 129.4(4) . . ?
N9 C44 N13 112.6(4) . . ?
N9 C44 C43 117.9(4) . . ?
N10 C41 C40 130.9(4) . . ?
N10 C41 C36 109.0(4) . . ?
C40 C41 C36 120.2(4) . . ?
N8 C34 C35 108.9(4) . . ?
N8 C34 C33 120.2(4) . . ?
C33 C34 C35 130.9(4) . . ?
N8 C43 C44 110.0(3) . . ?
N8 C43 C42 119.9(4) . . ?
C42 C43 C44 130.1(4) . . ?
N5 C26 C27 115.4(3) . . ?
N5 C26 C25 121.5(4) . . ?
C25 C26 C27 123.0(4) . . ?
N2 C13 N7 112.3(4) . . ?
N2 C13 C12 117.1(4) . . ?
N7 C13 C12 130.5(4) . . ?
N1 C3 C4 109.8(3) . . ?
N1 C3 C2 120.2(4) . . ?
C2 C3 C4 129.8(4) . . ?
N9 C45 C50 107.9(4) . . ?
C46 C45 N9 131.6(4) . . ?
C46 C45 C50 120.6(4) . . ?
N4 C27 C26 115.9(3) . . ?
N4 C27 C28 120.5(4) . . ?
C28 C27 C26 123.6(4) . . ?
N2 C19 C18 130.9(4) . . ?
N2 C19 C14 108.6(4) . . ?
C18 C19 C14 120.4(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 H25 120.5 . . ?
N3 C6 C5 108.3(4) . . ?
C7 C6 N3 131.2(4) . . ?
C7 C6 C5 120.5(4) . . ?
N10 C35 N14 111.3(4) . . ?
N10 C35 C34 119.3(4) . . ?
N14 C35 C34 129.4(4) . . ?
N3 C4 N6 111.9(4) . . ?
N3 C4 C3 117.9(4) . . ?
N6 C4 C3 130.0(4) . . ?
N12 C57 C58 115.4(4) . . ?
N12 C57 C56 121.3(4) . . ?
C56 C57 C58 123.3(4) . . ?
N13 C50 C45 106.7(4) . . ?
N13 C50 C49 131.6(4) . . ?
C49 C50 C45 121.7(4) . . ?
C6 C5 N6 106.4(4) . . ?
C10 C5 N6 131.4(5) . . ?
C10 C5 C6 122.3(5) . . ?
N1 C12 C13 110.5(3) . . ?
N1 C12 C11 120.2(4) . . ?
C11 C12 C13 129.3(4) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 C34 118.6(4) . . ?
C32 C33 H33 120.7 . . ?
C41 C40 H40 121.5 . . ?
C39 C40 C41 117.0(5) . . ?
C39 C40 H40 121.5 . . ?
N14 C36 C41 106.1(4) . . ?
C37 C36 N14 130.5(4) . . ?
C37 C36 C41 123.4(4) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 C19 117.7(5) . . ?
C17 C18 H18 121.2 . . ?
N12 C53 H53 118.8 . . ?
N12 C53 C54 122.3(4) . . ?
C54 C53 H53 118.8 . . ?
C19 C14 N7 105.9(4) . . ?
C15 C14 N7 132.0(4) . . ?
C15 C14 C19 122.0(4) . . ?
N11 C58 C57 116.1(4) . . ?
N11 C58 C59 121.7(5) . . ?
C59 C58 C57 122.2(5) . . ?
C43 C42 H42 120.7 . . ?
C32 C42 C43 118.6(4) . . ?
C32 C42 H42 120.7 . . ?
N5 C22 H22 118.8 . . ?
N5 C22 C23 122.4(5) . . ?
C23 C22 H22 118.8 . . ?
C50 C49 H49 121.7 . . ?
C48 C49 C50 116.6(5) . . ?
C48 C49 H49 121.7 . . ?
C45 C46 H46 121.3 . . ?
C47 C46 C45 117.3(4) . . ?
C47 C46 H46 121.3 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.7(5) . . ?
C16 C17 H17 119.6 . . ?
C37 C38 H38 118.8 . . ?
C37 C38 C39 122.3(4) . . ?
C39 C38 H38 118.8 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.7(5) . . ?
C48 C47 H47 119.2 . . ?
C33 C32 C42 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C42 C32 H32 119.5 . . ?
C49 C48 C47 122.1(4) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
N11 C62 H62 118.9 . . ?
N11 C62 C61 122.1(6) . . ?
C61 C62 H62 118.9 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(5) . . ?
C29 C28 H28 120.4 . . ?
C36 C37 H37 122.5 . . ?
C38 C37 C36 115.0(5) . . ?
C38 C37 H37 122.5 . . ?
C6 C7 H7 121.7 . . ?
C8 C7 C6 116.5(5) . . ?
C8 C7 H7 121.7 . . ?
N14 C52 H52A 109.5 . . ?
N14 C52 H52B 109.5 . . ?
N14 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C3 C2 H2 121.0 . . ?
C1 C2 C3 118.0(5) . . ?
C1 C2 H2 121.0 . . ?
C40 C39 C38 122.1(5) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.1(5) . . ?
C23 C24 H24 120.0 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.3(5) . . ?
C55 C54 H54 120.3 . . ?
N4 C31 H31 119.4 . . ?
N4 C31 C30 121.3(5) . . ?
C30 C31 H31 119.4 . . ?
C5 C10 H10 121.7 . . ?
C9 C10 C5 116.6(5) . . ?
C9 C10 H10 121.7 . . ?
C12 C11 H11 121.4 . . ?
C1 C11 C12 117.1(4) . . ?
C1 C11 H11 121.4 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.5(5) . . ?
C24 C23 H23 120.8 . . ?
C54 C55 H55 120.5 . . ?
C54 C55 C56 119.1(5) . . ?
C56 C55 H55 120.5 . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.6(5) . . ?
C9 C8 H8 118.7 . . ?
N13 C51 H51A 109.5 . . ?
N13 C51 H51B 109.5 . . ?
N13 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C14 C15 H15 121.8 . . ?
C16 C15 C14 116.3(5) . . ?
C16 C15 H15 121.8 . . ?
C17 C16 H16 118.6 . . ?
C15 C16 C17 122.7(5) . . ?
C15 C16 H16 118.6 . . ?
C57 C56 C55 120.0(5) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.5(5) . . ?
C8 C9 H9 119.2 . . ?
C2 C1 C11 122.1(4) . . ?
C2 C1 H1 119.0 . . ?
C11 C1 H1 119.0 . . ?
C31 C30 H30 120.7 . . ?
C29 C30 C31 118.6(5) . . ?
C29 C30 H30 120.7 . . ?
C28 C29 C30 120.4(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C62 C61 H61 120.3 . . ?
C60 C61 C62 119.4(6) . . ?
C60 C61 H61 120.3 . . ?
C58 C59 H59 121.2 . . ?
C58 C59 C60 117.5(6) . . ?
C60 C59 H59 121.2 . . ?
C61 C60 C59 120.2(7) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N4 C27 C26 1.6(5) . . . . ?
Cu1 N4 C27 C28 -179.1(3) . . . . ?
Cu1 N4 C31 C30 -178.3(4) . . . . ?
Cu1 N3 C6 C5 -170.3(4) . . . . ?
Cu1 N3 C6 C7 10.9(8) . . . . ?
Cu1 N3 C4 N6 173.1(3) . . . . ?
Cu1 N3 C4 C3 -10.7(5) . . . . ?
Cu1 N5 C26 C27 -0.6(4) . . . . ?
Cu1 N5 C26 C25 -179.8(3) . . . . ?
Cu1 N5 C22 C23 177.7(4) . . . . ?
Cu1 N1 C3 C4 2.4(5) . . . . ?
Cu1 N1 C3 C2 178.3(4) . . . . ?
Cu1 N1 C12 C13 0.6(5) . . . . ?
Cu1 N1 C12 C11 -178.1(4) . . . . ?
Cu1 N2 C13 N7 174.5(3) . . . . ?
Cu1 N2 C13 C12 -3.3(5) . . . . ?
Cu1 N2 C19 C18 6.1(8) . . . . ?
Cu1 N2 C19 C14 -173.6(3) . . . . ?
Cu2 N12 C57 C58 10.0(5) . . . . ?
Cu2 N12 C57 C56 -171.2(4) . . . . ?
Cu2 N12 C53 C54 171.9(4) . . . . ?
Cu2 N8 C34 C35 -4.0(5) . . . . ?
Cu2 N8 C34 C33 177.3(3) . . . . ?
Cu2 N8 C43 C44 2.3(5) . . . . ?
Cu2 N8 C43 C42 -179.3(3) . . . . ?
Cu2 N10 C41 C40 -2.2(8) . . . . ?
Cu2 N10 C41 C36 176.7(3) . . . . ?
Cu2 N10 C35 N14 -176.9(3) . . . . ?
Cu2 N10 C35 C34 3.7(5) . . . . ?
Cu2 N9 C44 N13 170.3(3) . . . . ?
Cu2 N9 C44 C43 -10.8(5) . . . . ?
Cu2 N9 C45 C50 -166.2(3) . . . . ?
Cu2 N9 C45 C46 14.4(8) . . . . ?
Cu2 N11 C58 C57 4.4(5) . . . . ?
Cu2 N11 C58 C59 -175.3(4) . . . . ?
Cu2 N11 C62 C61 171.9(4) . . . . ?
N12 C57 C58 N11 -9.4(6) . . . . ?
N12 C57 C58 C59 170.3(5) . . . . ?
N12 C57 C56 C55 -1.0(7) . . . . ?
N12 C53 C54 C55 -1.4(8) . . . . ?
N8 C34 C35 N10 0.0(6) . . . . ?
N8 C34 C35 N14 -179.3(4) . . . . ?
N8 C34 C33 C32 1.2(7) . . . . ?
N8 C43 C42 C32 2.6(7) . . . . ?
N4 C27 C28 C29 -2.7(7) . . . . ?
N4 C31 C30 C29 -2.4(8) . . . . ?
N3 C6 C5 N6 0.7(5) . . . . ?
N3 C6 C5 C10 -178.2(4) . . . . ?
N3 C6 C7 C8 179.1(5) . . . . ?
N5 C26 C27 N4 -0.6(5) . . . . ?
N5 C26 C27 C28 -179.8(4) . . . . ?
N5 C26 C25 C24 1.2(6) . . . . ?
N5 C22 C23 C24 2.4(8) . . . . ?
N10 C41 C40 C39 179.4(5) . . . . ?
N10 C41 C36 N14 -0.6(5) . . . . ?
N10 C41 C36 C37 -179.3(4) . . . . ?
N13 C44 C43 N8 -175.5(4) . . . . ?
N13 C44 C43 C42 6.3(8) . . . . ?
N13 C50 C49 C48 179.5(4) . . . . ?
N1 C3 C4 N3 5.7(6) . . . . ?
N1 C3 C4 N6 -178.9(4) . . . . ?
N1 C3 C2 C1 -1.0(7) . . . . ?
N1 C12 C11 C1 0.8(7) . . . . ?
N9 C44 C43 N8 5.9(5) . . . . ?
N9 C44 C43 C42 -172.4(4) . . . . ?
N9 C45 C50 N13 -0.6(5) . . . . ?
N9 C45 C50 C49 179.5(4) . . . . ?
N9 C45 C46 C47 -179.6(4) . . . . ?
N2 C13 C12 N1 1.8(6) . . . . ?
N2 C13 C12 C11 -179.5(5) . . . . ?
N2 C19 C18 C17 -179.6(4) . . . . ?
N2 C19 C14 N7 -0.7(5) . . . . ?
N2 C19 C14 C15 178.1(4) . . . . ?
N14 C36 C37 C38 -179.0(5) . . . . ?
N11 C58 C59 C60 2.2(9) . . . . ?
N11 C62 C61 C60 2.5(10) . . . . ?
N6 C5 C10 C9 -179.4(5) . . . . ?
N7 C13 C12 N1 -175.6(5) . . . . ?
N7 C13 C12 C11 3.1(9) . . . . ?
N7 C14 C15 C16 -179.3(5) . . . . ?
C44 N13 C50 C45 0.3(5) . . . . ?
C44 N13 C50 C49 -179.8(5) . . . . ?
C44 N9 C45 C50 0.6(5) . . . . ?
C44 N9 C45 C46 -178.8(5) . . . . ?
C44 C43 C42 C32 -179.3(4) . . . . ?
C41 N10 C35 N14 1.0(5) . . . . ?
C41 N10 C35 C34 -178.5(4) . . . . ?
C41 C40 C39 C38 -0.2(7) . . . . ?
C41 C36 C37 C38 -0.6(7) . . . . ?
C34 N8 C43 C44 -179.5(4) . . . . ?
C34 N8 C43 C42 -1.0(6) . . . . ?
C34 C33 C32 C42 0.5(7) . . . . ?
C43 N8 C34 C35 177.7(4) . . . . ?
C43 N8 C34 C33 -0.9(6) . . . . ?
C43 C42 C32 C33 -2.3(7) . . . . ?
C26 N5 C22 C23 -0.8(7) . . . . ?
C26 C27 C28 C29 176.5(5) . . . . ?
C26 C25 C24 C23 0.4(7) . . . . ?
C13 N2 C19 C18 -178.7(4) . . . . ?
C13 N2 C19 C14 1.6(5) . . . . ?
C13 N7 C14 C19 -0.6(5) . . . . ?
C13 N7 C14 C15 -179.2(5) . . . . ?
C13 C12 C11 C1 -177.8(5) . . . . ?
C3 N1 C12 C13 176.0(4) . . . . ?
C3 N1 C12 C11 -2.7(7) . . . . ?
C3 C2 C1 C11 -1.0(9) . . . . ?
C45 N9 C44 N13 -0.5(5) . . . . ?
C45 N9 C44 C43 178.4(3) . . . . ?
C45 C50 C49 C48 -0.6(7) . . . . ?
C45 C46 C47 C48 0.6(7) . . . . ?
C27 N4 C31 C30 0.7(7) . . . . ?
C27 C26 C25 C24 -177.9(4) . . . . ?
C27 C28 C29 C30 0.9(9) . . . . ?
C19 N2 C13 N7 -2.1(5) . . . . ?
C19 N2 C13 C12 -180.0(4) . . . . ?
C19 C18 C17 C16 0.8(7) . . . . ?
C19 C14 C15 C16 2.3(8) . . . . ?
C25 C26 C27 N4 178.6(4) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C25 C24 C23 C22 -2.1(8) . . . . ?
C6 N3 C4 N6 0.2(5) . . . . ?
C6 N3 C4 C3 176.4(4) . . . . ?
C6 C5 C10 C9 -0.7(8) . . . . ?
C6 C7 C8 C9 -1.7(8) . . . . ?
C35 N10 C41 C40 -179.1(5) . . . . ?
C35 N10 C41 C36 -0.2(5) . . . . ?
C35 N14 C36 C41 1.1(5) . . . . ?
C35 N14 C36 C37 179.7(5) . . . . ?
C35 C34 C33 C32 -177.1(5) . . . . ?
C4 N3 C6 C5 -0.6(5) . . . . ?
C4 N3 C6 C7 -179.4(5) . . . . ?
C4 N6 C5 C6 -0.6(5) . . . . ?
C4 N6 C5 C10 178.2(5) . . . . ?
C4 C3 C2 C1 173.9(5) . . . . ?
C57 N12 C53 C54 -0.2(7) . . . . ?
C57 C58 C59 C60 -177.5(5) . . . . ?
C50 N13 C44 N9 0.1(5) . . . . ?
C50 N13 C44 C43 -178.6(4) . . . . ?
C50 C45 C46 C47 1.0(7) . . . . ?
C50 C49 C48 C47 2.2(7) . . . . ?
C5 N6 C4 N3 0.3(5) . . . . ?
C5 N6 C4 C3 -175.3(5) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
C5 C10 C9 C8 -0.5(8) . . . . ?
C12 N1 C3 C4 -173.0(4) . . . . ?
C12 N1 C3 C2 2.9(7) . . . . ?
C12 C11 C1 C2 1.1(9) . . . . ?
C33 C34 C35 N10 178.4(4) . . . . ?
C33 C34 C35 N14 -0.8(8) . . . . ?
C40 C41 C36 N14 178.5(4) . . . . ?
C40 C41 C36 C37 -0.3(7) . . . . ?
C36 N14 C35 N10 -1.3(5) . . . . ?
C36 N14 C35 C34 178.0(4) . . . . ?
C36 C41 C40 C39 0.6(7) . . . . ?
C18 C19 C14 N7 179.6(4) . . . . ?
C18 C19 C14 C15 -1.6(7) . . . . ?
C18 C17 C16 C15 0.0(9) . . . . ?
C53 N12 C57 C58 -177.5(4) . . . . ?
C53 N12 C57 C56 1.4(6) . . . . ?
C53 C54 C55 C56 1.7(8) . . . . ?
C14 N7 C13 N2 1.7(5) . . . . ?
C14 N7 C13 C12 179.2(5) . . . . ?
C14 C19 C18 C17 0.0(6) . . . . ?
C14 C15 C16 C17 -1.5(8) . . . . ?
C58 N11 C62 C61 -1.4(7) . . . . ?
C58 C57 C56 C55 177.7(5) . . . . ?
C58 C59 C60 C61 -1.0(11) . . . . ?
C22 N5 C26 C27 178.2(4) . . . . ?
C22 N5 C26 C25 -1.0(6) . . . . ?
C46 C45 C50 N13 179.0(4) . . . . ?
C46 C45 C50 C49 -1.0(7) . . . . ?
C46 C47 C48 C49 -2.2(8) . . . . ?
C62 N11 C58 C57 178.8(4) . . . . ?
C62 N11 C58 C59 -1.0(7) . . . . ?
C62 C61 C60 C59 -1.2(12) . . . . ?
C37 C38 C39 C40 -0.7(8) . . . . ?
C7 C6 C5 N6 179.8(4) . . . . ?
C7 C6 C5 C10 0.8(7) . . . . ?
C7 C8 C9 C10 1.8(9) . . . . ?
C52 N14 C35 N10 178.1(4) . . . . ?
C52 N14 C35 C34 -2.6(8) . . . . ?
C52 N14 C36 C41 -178.3(4) . . . . ?
C52 N14 C36 C37 0.3(8) . . . . ?
C2 C3 C4 N3 -169.6(5) . . . . ?
C2 C3 C4 N6 5.8(9) . . . . ?
C39 C38 C37 C36 1.1(7) . . . . ?
C54 C55 C56 C57 -0.6(8) . . . . ?
C31 N4 C27 C26 -177.4(4) . . . . ?
C31 N4 C27 C28 1.9(6) . . . . ?
C31 C30 C29 C28 1.6(9) . . . . ?
C51 N13 C44 N9 -177.4(4) . . . . ?
C51 N13 C44 C43 3.9(7) . . . . ?
C51 N13 C50 C45 177.9(4) . . . . ?
C51 N13 C50 C49 -2.2(7) . . . . ?
C56 C57 C58 N11 171.8(4) . . . . ?
C56 C57 C58 C59 -8.5(7) . . . . ?
C21 N6 C4 N3 -174.0(5) . . . . ?
C21 N6 C4 C3 10.4(8) . . . . ?
C21 N6 C5 C6 174.0(5) . . . . ?
C21 N6 C5 C10 -7.2(8) . . . . ?
C20 N7 C13 N2 -179.5(5) . . . . ?
C20 N7 C13 C12 -2.0(9) . . . . ?
C20 N7 C14 C19 -179.5(5) . . . . ?
C20 N7 C14 C15 1.9(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 104 electrons were 
found in a volume of 528Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
[+ solvents] per formula unit 
which account for 104 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.480 0.000 0.000 221.5 46.4 '2 CH3CN'
2 -0.500 0.500 0.500 290.3 58.5 '6 H2O'
3 0.222 0.319 0.097 8.1 0.5 '1 ?'
4 0.778 0.681 0.903 8.1 0.5 '1 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'onto a nylon loop'
_olex2_submission_original_sample_id SNM-IR-Mebzimpy-Cu-phen
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_snm_ir_mebzimpycuphen_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2407716'
loop_
_audit_author_name
_audit_author_address
'SOMNATH MAJI'
;IIT Hyderabad
India
;
_audit_update_record             
;
2024-12-04 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2024-09-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Mebzimpy-Cu-phen
_chemical_formula_moiety         
'C33 H25 Cu N7, 2(Cl O4), 0.5[CH3CN], 0.5[CH3CN]'
_chemical_formula_sum            'C35 H28 Cl2 Cu N8 O8'
_chemical_formula_weight         823.09
_chemical_melting_point          ?
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'
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'

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

_cell_length_a                   9.1527(7)
_cell_length_b                   14.2703(11)
_cell_length_c                   14.6239(11)
_cell_angle_alpha                90.791(3)
_cell_angle_beta                 99.831(3)
_cell_angle_gamma                108.495(2)
_cell_volume                     1780.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.7756.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             842
_exptl_crystal_recrystallization_method 
'Using vapour diffusion methode, by dissolving the complex in a acetonitrile and methanol solvent mixture'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47026
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.993
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5994
_reflns_number_total             7817
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1101P)²+1.6848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C31(H31), C27(H27), C2(H2), C22(H22), C26(H26), C11(H11), C9(H9),
 C8(H8), C30(H30), C24(H24), C1(H1), C17(H17), C23(H23), C29(H29), C15(H15),
 C7(H7), C6(H6), C16(H16)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.28865(5) 0.24189(3) 0.26015(3) 0.04105(16) Uani 1 1 d . . . . .
Cl1 Cl 0.91323(14) 0.19724(10) 0.38947(8) 0.0724(3) Uani 1 1 d . . . . .
N4 N 0.2374(3) 0.3207(2) 0.1555(2) 0.0413(6) Uani 1 1 d . . . . .
N5 N 0.4683(3) 0.2401(2) 0.1764(2) 0.0460(7) Uani 1 1 d . . . . .
N2 N 0.1275(3) 0.1101(2) 0.2147(2) 0.0445(6) Uani 1 1 d . . . . .
N1 N 0.3208(4) 0.1663(2) 0.3682(2) 0.0461(7) Uani 1 1 d . . . . .
N3 N 0.4352(4) 0.3519(2) 0.3531(2) 0.0487(7) Uani 1 1 d . . . . .
N7 N 0.6228(4) 0.3882(3) 0.4795(2) 0.0600(8) Uani 1 1 d . . . . .
C32 C 0.3235(4) 0.3300(2) 0.0874(2) 0.0419(7) Uani 1 1 d . . . . .
C33 C 0.4482(4) 0.2878(2) 0.0991(2) 0.0412(7) Uani 1 1 d . . . . .
N6 N -0.0141(4) -0.0356(2) 0.2550(3) 0.0597(9) Uani 1 1 d . . . . .
C19 C 0.0034(4) 0.0692(2) 0.1420(3) 0.0457(8) Uani 1 1 d . . . . .
C28 C 0.2955(5) 0.3783(3) 0.0076(3) 0.0564(9) Uani 1 1 d . . . . .
C4 C 0.5013(5) 0.3168(3) 0.4267(2) 0.0508(9) Uani 1 1 d . . . . .
C18 C -0.0390(5) 0.1036(3) 0.0560(3) 0.0521(9) Uani 1 1 d . . . . .
H18 H 0.021340 0.163705 0.038017 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1136(4) 0.0453(2) 0.2796(3) 0.0477(8) Uani 1 1 d . . . . .
C31 C 0.1219(5) 0.3588(3) 0.1462(3) 0.0584(10) Uani 1 1 d . . . . .
H31 H 0.062701 0.352426 0.192898 0.070 Uiso 1 1 calc R U . . .
C12 C 0.2290(5) 0.0721(3) 0.3668(3) 0.0503(8) Uani 1 1 d . . . . .
C3 C 0.4322(5) 0.2111(3) 0.4415(3) 0.0522(9) Uani 1 1 d . . . . .
C25 C 0.5412(5) 0.2967(3) 0.0305(3) 0.0557(10) Uani 1 1 d . . . . .
C14 C -0.0868(5) -0.0223(3) 0.1673(3) 0.0586(10) Uani 1 1 d . . . . .
C10 C 0.5157(5) 0.4523(3) 0.3581(3) 0.0543(9) Uani 1 1 d . . . . .
C27 C 0.3897(7) 0.3844(4) -0.0626(3) 0.0738(13) Uani 1 1 d . . . . .
H27 H 0.369292 0.415266 -0.116684 0.089 Uiso 1 1 calc R U . . .
C2 C 0.4583(6) 0.1595(4) 0.5184(3) 0.0678(11) Uani 1 1 d . . . . .
H2 H 0.535639 0.189618 0.569707 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6319(5) 0.4756(3) 0.4375(3) 0.0597(10) Uani 1 1 d . . . . .
C22 C 0.5832(5) 0.2011(4) 0.1890(3) 0.0614(10) Uani 1 1 d . . . . .
H22 H 0.599020 0.168749 0.242733 0.074 Uiso 1 1 calc R U . . .
C26 C 0.5074(6) 0.3457(3) -0.0505(3) 0.0702(13) Uani 1 1 d . . . . .
H26 H 0.568191 0.351071 -0.096314 0.084 Uiso 1 1 calc R U . . .
C11 C 0.2515(6) 0.0163(3) 0.4413(3) 0.0677(12) Uani 1 1 d . . . . .
H11 H 0.190906 -0.049934 0.440361 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4948(6) 0.5255(3) 0.3004(3) 0.0648(11) Uani 1 1 d . . . . .
H9 H 0.416183 0.510629 0.247739 0.078 Uiso 1 1 calc R U . . .
C8 C 0.5954(7) 0.6213(3) 0.3243(4) 0.0811(15) Uani 1 1 d . . . . .
H8 H 0.586089 0.671451 0.286060 0.097 Uiso 1 1 calc R U . . .
O2 O 1.0033(7) 0.1674(5) 0.4638(4) 0.168(3) Uani 1 1 d . . . . .
C30 C 0.0865(6) 0.4083(4) 0.0684(4) 0.0760(14) Uani 1 1 d . . . . .
H30 H 0.005816 0.435408 0.064034 0.091 Uiso 1 1 calc R U . . .
C24 C 0.6599(5) 0.2527(4) 0.0460(4) 0.0710(13) Uani 1 1 d . . . . .
H24 H 0.723684 0.255287 0.002299 0.085 Uiso 1 1 calc R U . . .
C1 C 0.3659(7) 0.0615(4) 0.5167(4) 0.0794(14) Uani 1 1 d . . . . .
H1 H 0.381605 0.025417 0.567794 0.095 Uiso 1 1 calc R U . . .
O4 O 1.0224(7) 0.2619(4) 0.3428(4) 0.1289(18) Uani 1 1 d . . . . .
C17 C -0.1732(6) 0.0453(3) -0.0009(3) 0.0659(11) Uani 1 1 d . . . . .
H17 H -0.204415 0.066106 -0.058774 0.079 Uiso 1 1 calc R U . . .
O3 O 0.8333(6) 0.1128(4) 0.3285(4) 0.1330(18) Uani 1 1 d . . . . .
C23 C 0.6805(6) 0.2067(5) 0.1248(4) 0.0820(15) Uani 1 1 d . . . . .
H23 H 0.760238 0.178695 0.136149 0.098 Uiso 1 1 calc R U . . .
C29 C 0.1709(7) 0.4168(4) -0.0017(4) 0.0797(14) Uani 1 1 d . . . . .
H29 H 0.145914 0.447802 -0.054820 0.096 Uiso 1 1 calc R U . . .
C15 C -0.2230(6) -0.0806(4) 0.1091(4) 0.0807(15) Uani 1 1 d . . . . .
H15 H -0.283109 -0.141248 0.126139 0.097 Uiso 1 1 calc R U . . .
C7 C 0.7107(7) 0.6441(4) 0.4049(4) 0.0852(17) Uani 1 1 d . . . . .
H7 H 0.774816 0.709429 0.419821 0.102 Uiso 1 1 calc R U . . .
C6 C 0.7318(6) 0.5725(4) 0.4626(4) 0.0784(14) Uani 1 1 d . . . . .
H6 H 0.809134 0.587796 0.515904 0.094 Uiso 1 1 calc R U . . .
C21 C 0.7325(6) 0.3771(5) 0.5606(3) 0.0853(15) Uani 1 1 d . . . . .
H21A H 0.680936 0.364546 0.613223 0.128 Uiso 1 1 calc R U . . .
H21B H 0.820677 0.436921 0.574117 0.128 Uiso 1 1 calc R U . . .
H21C H 0.768092 0.322735 0.547703 0.128 Uiso 1 1 calc R U . . .
C16 C -0.2646(7) -0.0454(4) 0.0265(4) 0.0835(15) Uani 1 1 d . . . . .
H16 H -0.356392 -0.082317 -0.013297 0.100 Uiso 1 1 calc R U . . .
C20 C -0.0792(8) -0.1171(4) 0.3112(4) 0.0957(19) Uani 1 1 d . . . . .
H20A H -0.049057 -0.172964 0.295422 0.144 Uiso 1 1 calc R U . . .
H20B H -0.191427 -0.135303 0.299154 0.144 Uiso 1 1 calc R U . . .
H20C H -0.039787 -0.096474 0.375965 0.144 Uiso 1 1 calc R U . . .
O6 O -0.1280(14) 0.2276(7) -0.1374(6) 0.243(5) Uani 1 1 d . . . . .
O1 O 0.8091(9) 0.2337(7) 0.4145(6) 0.217(4) Uani 1 1 d . . . . .
Cl2 Cl -0.1880(10) 0.2554(5) -0.2127(2) 0.304(4) Uani 1 1 d . . . . .
O8 O -0.2130(13) 0.2135(10) -0.2942(5) 0.235(5) Uani 1 1 d . . . . .
O5 O -0.237(2) 0.3256(14) -0.1976(9) 0.384(11) Uani 1 1 d . . . . .
O7 O -0.025(4) 0.319(2) -0.2395(14) 0.53(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 N4 1.991(3) . ?
Cu1 N5 2.217(3) . ?
Cu1 N2 2.006(3) . ?
Cu1 N1 1.958(3) . ?
Cu1 N3 2.023(3) . ?
Cl1 O2 1.404(5) . ?
Cl1 O4 1.408(5) . ?
Cl1 O3 1.404(5) . ?
Cl1 O1 1.320(6) . ?
N4 C32 1.355(4) . ?
N4 C31 1.322(5) . ?
N5 C33 1.344(5) . ?
N5 C22 1.325(5) . ?
N2 C19 1.382(5) . ?
N2 C13 1.328(4) . ?
N1 C12 1.339(5) . ?
N1 C3 1.339(5) . ?
N3 C4 1.327(5) . ?
N3 C10 1.382(5) . ?
N7 C4 1.355(5) . ?
N7 C5 1.383(6) . ?
N7 C21 1.462(6) . ?
C32 C33 1.438(5) . ?
C32 C28 1.391(5) . ?
C33 C25 1.405(5) . ?
N6 C13 1.348(5) . ?
N6 C14 1.385(6) . ?
N6 C20 1.462(5) . ?
C19 C18 1.395(6) . ?
C19 C14 1.399(5) . ?
C28 C27 1.436(6) . ?
C28 C29 1.403(7) . ?
C4 C3 1.474(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.370(6) . ?
C13 C12 1.469(6) . ?
C31 H31 0.9300 . ?
C31 C30 1.392(6) . ?
C12 C11 1.384(5) . ?
C3 C2 1.381(6) . ?
C25 C26 1.422(7) . ?
C25 C24 1.407(7) . ?
C14 C15 1.389(6) . ?
C10 C5 1.391(6) . ?
C10 C9 1.392(6) . ?
C27 H27 0.9300 . ?
C27 C26 1.347(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.383(7) . ?
C5 C6 1.397(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(7) . ?
C26 H26 0.9300 . ?
C11 H11 0.9300 . ?
C11 C1 1.373(7) . ?
C9 H9 0.9300 . ?
C9 C8 1.385(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.399(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.370(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.349(7) . ?
C1 H1 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.406(7) . ?
C23 H23 0.9300 . ?
C29 H29 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.356(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.374(8) . ?
C6 H6 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C16 H16 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O6 Cl2 1.270(9) . ?
Cl2 O8 1.277(10) . ?
Cl2 O5 1.252(11) . ?
Cl2 O7 1.59(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N5 79.15(11) . . ?
N4 Cu1 N2 99.06(12) . . ?
N4 Cu1 N3 100.24(12) . . ?
N2 Cu1 N5 99.67(11) . . ?
N2 Cu1 N3 157.68(12) . . ?
N1 Cu1 N4 174.03(11) . . ?
N1 Cu1 N5 106.82(12) . . ?
N1 Cu1 N2 80.07(12) . . ?
N1 Cu1 N3 79.57(12) . . ?
N3 Cu1 N5 94.88(12) . . ?
O2 Cl1 O4 105.4(4) . . ?
O2 Cl1 O3 106.8(4) . . ?
O3 Cl1 O4 106.8(4) . . ?
O1 Cl1 O2 114.0(5) . . ?
O1 Cl1 O4 114.9(5) . . ?
O1 Cl1 O3 108.5(4) . . ?
C32 N4 Cu1 116.1(2) . . ?
C31 N4 Cu1 124.8(3) . . ?
C31 N4 C32 119.1(3) . . ?
C33 N5 Cu1 109.5(2) . . ?
C22 N5 Cu1 132.3(3) . . ?
C22 N5 C33 118.2(3) . . ?
C19 N2 Cu1 139.2(2) . . ?
C13 N2 Cu1 112.7(3) . . ?
C13 N2 C19 106.6(3) . . ?
C12 N1 Cu1 118.9(3) . . ?
C3 N1 Cu1 118.9(3) . . ?
C3 N1 C12 122.2(3) . . ?
C4 N3 Cu1 111.9(2) . . ?
C4 N3 C10 106.3(3) . . ?
C10 N3 Cu1 140.1(3) . . ?
C4 N7 C5 106.2(4) . . ?
C4 N7 C21 128.4(4) . . ?
C5 N7 C21 125.3(4) . . ?
N4 C32 C33 118.0(3) . . ?
N4 C32 C28 122.6(3) . . ?
C28 C32 C33 119.4(3) . . ?
N5 C33 C32 117.1(3) . . ?
N5 C33 C25 123.1(3) . . ?
C25 C33 C32 119.7(3) . . ?
C13 N6 C14 106.5(3) . . ?
C13 N6 C20 128.6(4) . . ?
C14 N6 C20 124.5(4) . . ?
N2 C19 C18 131.6(3) . . ?
N2 C19 C14 107.8(3) . . ?
C18 C19 C14 120.7(4) . . ?
C32 C28 C27 119.9(4) . . ?
C32 C28 C29 117.4(4) . . ?
C29 C28 C27 122.6(4) . . ?
N3 C4 N7 112.3(3) . . ?
N3 C4 C3 117.8(3) . . ?
N7 C4 C3 129.9(4) . . ?
C19 C18 H18 121.4 . . ?
C17 C18 C19 117.3(4) . . ?
C17 C18 H18 121.4 . . ?
N2 C13 N6 112.3(4) . . ?
N2 C13 C12 118.0(3) . . ?
N6 C13 C12 129.7(3) . . ?
N4 C31 H31 119.1 . . ?
N4 C31 C30 121.8(4) . . ?
C30 C31 H31 119.1 . . ?
N1 C12 C13 109.7(3) . . ?
N1 C12 C11 120.1(4) . . ?
C11 C12 C13 130.2(4) . . ?
N1 C3 C4 109.6(3) . . ?
N1 C3 C2 120.2(4) . . ?
C2 C3 C4 130.0(4) . . ?
C33 C25 C26 119.0(4) . . ?
C33 C25 C24 116.7(4) . . ?
C24 C25 C26 124.3(4) . . ?
N6 C14 C19 106.8(3) . . ?
N6 C14 C15 131.7(4) . . ?
C15 C14 C19 121.5(4) . . ?
N3 C10 C5 108.2(4) . . ?
N3 C10 C9 131.0(4) . . ?
C5 C10 C9 120.8(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H27 119.9 . . ?
C3 C2 H2 121.1 . . ?
C3 C2 C1 117.9(4) . . ?
C1 C2 H2 121.1 . . ?
N7 C5 C10 107.0(3) . . ?
N7 C5 C6 131.2(5) . . ?
C10 C5 C6 121.8(5) . . ?
N5 C22 H22 118.8 . . ?
N5 C22 C23 122.3(4) . . ?
C23 C22 H22 118.8 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(4) . . ?
C27 C26 H26 119.2 . . ?
C12 C11 H11 121.0 . . ?
C1 C11 C12 118.1(4) . . ?
C1 C11 H11 121.0 . . ?
C10 C9 H9 121.2 . . ?
C8 C9 C10 117.5(5) . . ?
C8 C9 H9 121.2 . . ?
C9 C8 H8 119.4 . . ?
C9 C8 C7 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.7(4) . . ?
C29 C30 H30 120.1 . . ?
C25 C24 H24 120.3 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24 120.3 . . ?
C2 C1 H1 119.2 . . ?
C11 C1 C2 121.5(4) . . ?
C11 C1 H1 119.2 . . ?
C18 C17 H17 119.3 . . ?
C18 C17 C16 121.4(5) . . ?
C16 C17 H17 119.3 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 H29 120.4 . . ?
C14 C15 H15 121.4 . . ?
C16 C15 C14 117.3(4) . . ?
C16 C15 H15 121.4 . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.7(4) . . ?
C6 C7 H7 119.1 . . ?
C5 C6 H6 121.5 . . ?
C7 C6 C5 116.9(5) . . ?
C7 C6 H6 121.5 . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C16 H16 119.0 . . ?
C15 C16 C17 121.9(5) . . ?
C15 C16 H16 119.0 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 Cl2 O8 126.7(8) . . ?
O6 Cl2 O7 95.7(11) . . ?
O8 Cl2 O7 83.4(7) . . ?
O5 Cl2 O6 111.5(8) . . ?
O5 Cl2 O8 121.5(9) . . ?
O5 Cl2 O7 98.0(13) . . ?

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
Cu1 N4 C32 C33 -3.5(4) . . . . ?
Cu1 N4 C32 C28 176.4(3) . . . . ?
Cu1 N4 C31 C30 -176.1(4) . . . . ?
Cu1 N5 C33 C32 1.1(3) . . . . ?
Cu1 N5 C33 C25 -178.1(3) . . . . ?
Cu1 N5 C22 C23 178.0(3) . . . . ?
Cu1 N2 C19 C18 16.7(6) . . . . ?
Cu1 N2 C19 C14 -163.4(3) . . . . ?
Cu1 N2 C13 N6 168.0(2) . . . . ?
Cu1 N2 C13 C12 -9.0(4) . . . . ?
Cu1 N1 C12 C13 -1.7(4) . . . . ?
Cu1 N1 C12 C11 178.5(3) . . . . ?
Cu1 N1 C3 C4 5.1(4) . . . . ?
Cu1 N1 C3 C2 -179.5(3) . . . . ?
Cu1 N3 C4 N7 167.1(3) . . . . ?
Cu1 N3 C4 C3 -15.2(4) . . . . ?
Cu1 N3 C10 C5 -162.6(3) . . . . ?
Cu1 N3 C10 C9 18.7(7) . . . . ?
N4 C32 C33 N5 1.4(4) . . . . ?
N4 C32 C33 C25 -179.4(3) . . . . ?
N4 C32 C28 C27 -179.2(4) . . . . ?
N4 C32 C28 C29 -1.0(6) . . . . ?
N4 C31 C30 C29 1.1(8) . . . . ?
N5 C33 C25 C26 177.8(3) . . . . ?
N5 C33 C25 C24 -0.1(5) . . . . ?
N5 C22 C23 C24 -0.3(8) . . . . ?
N2 C19 C18 C17 -178.7(4) . . . . ?
N2 C19 C14 N6 -0.6(4) . . . . ?
N2 C19 C14 C15 178.4(4) . . . . ?
N2 C13 C12 N1 7.2(5) . . . . ?
N2 C13 C12 C11 -173.1(4) . . . . ?
N1 C12 C11 C1 2.2(6) . . . . ?
N1 C3 C2 C1 -0.3(7) . . . . ?
N3 C4 C3 N1 7.2(5) . . . . ?
N3 C4 C3 C2 -167.6(4) . . . . ?
N3 C10 C5 N7 1.1(4) . . . . ?
N3 C10 C5 C6 -178.9(4) . . . . ?
N3 C10 C9 C8 179.6(4) . . . . ?
N7 C4 C3 N1 -175.5(4) . . . . ?
N7 C4 C3 C2 9.7(7) . . . . ?
N7 C5 C6 C7 179.8(5) . . . . ?
C32 N4 C31 C30 -0.1(6) . . . . ?
C32 C33 C25 C26 -1.4(5) . . . . ?
C32 C33 C25 C24 -179.3(3) . . . . ?
C32 C28 C27 C26 -1.6(7) . . . . ?
C32 C28 C29 C30 2.0(7) . . . . ?
C33 N5 C22 C23 -1.0(6) . . . . ?
C33 C32 C28 C27 0.8(5) . . . . ?
C33 C32 C28 C29 178.9(4) . . . . ?
C33 C25 C26 C27 0.6(6) . . . . ?
C33 C25 C24 C23 -1.2(6) . . . . ?
N6 C13 C12 N1 -169.2(4) . . . . ?
N6 C13 C12 C11 10.5(7) . . . . ?
N6 C14 C15 C16 179.0(5) . . . . ?
C19 N2 C13 N6 -1.0(4) . . . . ?
C19 N2 C13 C12 -178.0(3) . . . . ?
C19 C18 C17 C16 0.2(6) . . . . ?
C19 C14 C15 C16 0.3(8) . . . . ?
C28 C32 C33 N5 -178.5(3) . . . . ?
C28 C32 C33 C25 0.7(5) . . . . ?
C28 C27 C26 C25 0.8(7) . . . . ?
C4 N3 C10 C5 -0.1(4) . . . . ?
C4 N3 C10 C9 -178.8(4) . . . . ?
C4 N7 C5 C10 -1.6(4) . . . . ?
C4 N7 C5 C6 178.4(5) . . . . ?
C4 C3 C2 C1 174.0(4) . . . . ?
C18 C19 C14 N6 179.4(3) . . . . ?
C18 C19 C14 C15 -1.7(6) . . . . ?
C18 C17 C16 C15 -1.6(8) . . . . ?
C13 N2 C19 C18 -179.0(4) . . . . ?
C13 N2 C19 C14 1.0(4) . . . . ?
C13 N6 C14 C19 0.0(4) . . . . ?
C13 N6 C14 C15 -178.8(5) . . . . ?
C13 C12 C11 C1 -177.5(4) . . . . ?
C31 N4 C32 C33 -179.9(3) . . . . ?
C31 N4 C32 C28 0.0(5) . . . . ?
C31 C30 C29 C28 -2.1(8) . . . . ?
C12 N1 C3 C4 -173.8(3) . . . . ?
C12 N1 C3 C2 1.6(6) . . . . ?
C12 C11 C1 C2 -1.0(8) . . . . ?
C3 N1 C12 C13 177.2(3) . . . . ?
C3 N1 C12 C11 -2.6(5) . . . . ?
C3 C2 C1 C11 0.0(8) . . . . ?
C25 C24 C23 C22 1.4(8) . . . . ?
C14 N6 C13 N2 0.7(4) . . . . ?
C14 N6 C13 C12 177.2(4) . . . . ?
C14 C19 C18 C17 1.4(5) . . . . ?
C14 C15 C16 C17 1.2(8) . . . . ?
C10 N3 C4 N7 -0.9(4) . . . . ?
C10 N3 C4 C3 176.8(3) . . . . ?
C10 C5 C6 C7 -0.3(7) . . . . ?
C10 C9 C8 C7 -1.8(8) . . . . ?
C27 C28 C29 C30 -179.9(5) . . . . ?
C5 N7 C4 N3 1.6(4) . . . . ?
C5 N7 C4 C3 -175.8(4) . . . . ?
C5 C10 C9 C8 1.1(6) . . . . ?
C22 N5 C33 C32 -179.6(3) . . . . ?
C22 N5 C33 C25 1.2(5) . . . . ?
C26 C25 C24 C23 -178.9(5) . . . . ?
C9 C10 C5 N7 179.9(4) . . . . ?
C9 C10 C5 C6 -0.1(6) . . . . ?
C9 C8 C7 C6 1.5(9) . . . . ?
C8 C7 C6 C5 -0.5(8) . . . . ?
C24 C25 C26 C27 178.3(5) . . . . ?
C29 C28 C27 C26 -179.6(5) . . . . ?
C21 N7 C4 N3 -174.0(4) . . . . ?
C21 N7 C4 C3 8.6(7) . . . . ?
C21 N7 C5 C10 174.2(4) . . . . ?
C21 N7 C5 C6 -5.9(7) . . . . ?
C20 N6 C13 N2 -172.2(5) . . . . ?
C20 N6 C13 C12 4.3(7) . . . . ?
C20 N6 C14 C19 173.3(4) . . . . ?
C20 N6 C14 C15 -5.5(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.136 0.453 0.273 55.5 13.8 '0.5 CH3CN'
2 0.136 0.547 0.727 55.5 13.9 '0.5 CH3CN'
3 0.486 0.934 0.219 53.3 11.1 '0.5 CH3CN'
4 0.514 0.066 0.781 53.3 11.2 '0.5 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'onto a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_snm_ir_mebimpycupen_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2407717'
loop_
_audit_author_name
_audit_author_address
'SOMNATH MAJI'
;IIT Hyderabad
India
;
_audit_update_record             
;
2024-12-04 deposited with the CCDC.	2025-02-24 downloaded from the CCDC.
;
_audit_creation_date             2024-09-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Mebimpy-Cu-Me2phen
_chemical_formula_moiety         'C35 H29 Cu N7, 2(Cl O4)'
_chemical_formula_sum            'C35 H29 Cl2 Cu N7 O8'
_chemical_formula_weight         810.09
_chemical_melting_point          ?
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'
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'

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

_cell_length_a                   13.4155(9)
_cell_length_b                   15.0657(10)
_cell_length_c                   18.0834(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.119(2)
_cell_angle_gamma                90
_cell_volume                     3573.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8280
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0909 before and 0.0713 after correction.
The Ratio of minimum to maximum transmission is 0.8484.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1660
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Using vapour diffusion method'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57556
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.215
_diffrn_reflns_theta_min         1.776
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4786
_reflns_number_total             7922
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.087
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1253P)²+5.3483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2440
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C2(H2), C20(H20), C9(H9), C17(H17), C18(H18), C12(H12),
 C19(H19), C10(H10), C11(H11), C24(H24), C25(H25), C34(H34), C31(H31), C32(H32),
  C35(H35)
2.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C15(H15a,H15b,H15c), C22(H22a,H22b,H22c), C30(H30a,H30b,H30c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75732(4) 0.31526(4) 0.37167(3) 0.0419(2) Uani 1 1 d . . . . .
Cl2 Cl 0.74373(12) -0.02429(11) 0.49061(10) 0.0678(4) Uani 1 1 d . . . . .
Cl1 Cl 1.04253(15) 0.24841(12) 0.75801(9) 0.0780(5) Uani 1 1 d . . . . .
N1 N 0.8821(3) 0.2721(3) 0.4391(2) 0.0419(9) Uani 1 1 d . . . . .
N2 N 0.7956(3) 0.4225(3) 0.4395(2) 0.0476(10) Uani 1 1 d . . . . .
N3 N 0.7765(3) 0.1996(3) 0.3198(2) 0.0469(10) Uani 1 1 d . . . . .
N4 N 0.6532(3) 0.3695(3) 0.2891(2) 0.0508(11) Uani 1 1 d . . . . .
N6 N 0.8673(3) 0.0749(3) 0.3236(2) 0.0441(9) Uani 1 1 d . . . . .
N7 N 0.8926(3) 0.4765(3) 0.5445(2) 0.0480(10) Uani 1 1 d . . . . .
N5 N 0.6180(4) 0.2736(3) 0.4084(3) 0.0563(12) Uani 1 1 d . . . . .
C6 C 0.8730(4) 0.4066(3) 0.4971(3) 0.0447(11) Uani 1 1 d . . . . .
C4 C 0.9194(4) 0.1924(3) 0.4256(3) 0.0434(11) Uani 1 1 d . . . . .
C5 C 0.9262(4) 0.3209(3) 0.4984(3) 0.0423(11) Uani 1 1 d . . . . .
C21 C 0.7324(4) 0.1476(3) 0.2598(3) 0.0471(12) Uani 1 1 d . . . . .
C14 C 0.8573(4) 0.1540(3) 0.3571(3) 0.0416(11) Uani 1 1 d . . . . .
C16 C 0.7878(4) 0.0690(3) 0.2619(3) 0.0472(12) Uani 1 1 d . . . . .
C8 C 0.8240(4) 0.5423(3) 0.5153(3) 0.0510(13) Uani 1 1 d . . . . .
C13 C 0.7624(4) 0.5075(3) 0.4497(3) 0.0511(13) Uani 1 1 d . . . . .
C3 C 1.0106(4) 0.2900(4) 0.5496(3) 0.0531(13) Uani 1 1 d . . . . .
H3 H 1.040726 0.323238 0.591694 0.064 Uiso 1 1 calc R U . . .
C1 C 1.0481(4) 0.2080(4) 0.5358(3) 0.0563(14) Uani 1 1 d . . . . .
H1 H 1.104822 0.185658 0.569216 0.068 Uiso 1 1 calc R U . . .
C2 C 1.0044(4) 0.1589(4) 0.4743(3) 0.0533(13) Uani 1 1 d . . . . .
H2 H 1.031239 0.104008 0.465358 0.064 Uiso 1 1 calc R U . . .
O2 O 1.1085(4) 0.2098(5) 0.7191(3) 0.121(2) Uani 1 1 d . . . . .
C20 C 0.6471(5) 0.1605(4) 0.2022(3) 0.0645(16) Uani 1 1 d . . . . .
H20 H 0.609761 0.212821 0.199136 0.077 Uiso 1 1 calc R U . . .
C9 C 0.8102(5) 0.6286(4) 0.5396(4) 0.0630(16) Uani 1 1 d . . . . .
H9 H 0.850587 0.651479 0.583614 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5564(4) 0.3427(4) 0.2888(3) 0.0598(15) Uani 1 1 d . . . . .
C17 C 0.7616(5) 0.0015(4) 0.2085(4) 0.0647(16) Uani 1 1 d . . . . .
H17 H 0.799837 -0.050237 0.210591 0.078 Uiso 1 1 calc R U . . .
C27 C 0.5382(4) 0.2872(4) 0.3504(4) 0.0652(17) Uani 1 1 d . . . . .
C18 C 0.6759(5) 0.0157(4) 0.1526(4) 0.0701(17) Uani 1 1 d . . . . .
H18 H 0.655287 -0.027700 0.115930 0.084 Uiso 1 1 calc R U . . .
C7 C 0.9716(5) 0.4842(4) 0.6142(3) 0.0604(14) Uani 1 1 d . . . . .
H7A H 0.959879 0.440474 0.650019 0.091 Uiso 1 1 calc R U . . .
H7B H 0.968899 0.542415 0.635313 0.091 Uiso 1 1 calc R U . . .
H7C H 1.037450 0.474851 0.602693 0.091 Uiso 1 1 calc R U . . .
C29 C 0.6722(5) 0.4203(4) 0.2336(3) 0.0634(16) Uani 1 1 d . . . . .
C12 C 0.6847(5) 0.5585(4) 0.4061(4) 0.0651(16) Uani 1 1 d . . . . .
H12 H 0.642431 0.535802 0.362798 0.078 Uiso 1 1 calc R U . . .
C19 C 0.6192(5) 0.0944(5) 0.1499(4) 0.0715(18) Uani 1 1 d . . . . .
H19 H 0.561355 0.101817 0.111790 0.086 Uiso 1 1 calc R U . . .
O4 O 0.9616(6) 0.2907(6) 0.7165(4) 0.182(4) Uani 1 1 d . . . . .
C15 C 0.9473(5) 0.0084(4) 0.3446(4) 0.0659(16) Uani 1 1 d . . . . .
H15A H 1.011957 0.034052 0.341935 0.099 Uiso 1 1 calc R U . . .
H15B H 0.933567 -0.041029 0.310496 0.099 Uiso 1 1 calc R U . . .
H15C H 0.949063 -0.011585 0.395295 0.099 Uiso 1 1 calc R U . . .
C23 C 0.6054(6) 0.2251(4) 0.4677(4) 0.074(2) Uani 1 1 d . . . . .
O8 O 0.8325(5) 0.0212(5) 0.5142(6) 0.159(3) Uani 1 1 d . . . . .
C10 C 0.7353(6) 0.6776(4) 0.4962(4) 0.0718(18) Uani 1 1 d . . . . .
H10 H 0.724628 0.735417 0.510914 0.086 Uiso 1 1 calc R U . . .
O7 O 0.7466(6) -0.0983(5) 0.4471(5) 0.173(4) Uani 1 1 d . . . . .
C11 C 0.6737(5) 0.6442(4) 0.4302(4) 0.0747(19) Uani 1 1 d . . . . .
H11 H 0.624024 0.680516 0.401728 0.090 Uiso 1 1 calc R U . . .
C22 C 0.6941(7) 0.2153(5) 0.5325(4) 0.092(3) Uani 1 1 d . . . . .
H22A H 0.745456 0.179377 0.517378 0.138 Uiso 1 1 calc R U . . .
H22B H 0.672141 0.187398 0.574098 0.138 Uiso 1 1 calc R U . . .
H22C H 0.721783 0.272791 0.547806 0.138 Uiso 1 1 calc R U . . .
C33 C 0.4746(5) 0.3660(6) 0.2300(4) 0.082(2) Uani 1 1 d . . . . .
C26 C 0.4403(5) 0.2532(5) 0.3474(5) 0.085(2) Uani 1 1 d . . . . .
O1 O 1.0066(7) 0.1833(5) 0.8027(5) 0.164(3) Uani 1 1 d . . . . .
C30 C 0.7805(6) 0.4465(5) 0.2358(4) 0.083(2) Uani 1 1 d . . . . .
H30A H 0.797417 0.497590 0.267691 0.125 Uiso 1 1 calc R U . . .
H30B H 0.788567 0.460406 0.185600 0.125 Uiso 1 1 calc R U . . .
H30C H 0.824938 0.398258 0.255596 0.125 Uiso 1 1 calc R U . . .
C24 C 0.5090(8) 0.1865(5) 0.4655(7) 0.103(3) Uani 1 1 d . . . . .
H24 H 0.500717 0.150313 0.505471 0.123 Uiso 1 1 calc R U . . .
C25 C 0.4317(8) 0.1994(6) 0.4103(8) 0.112(4) Uani 1 1 d . . . . .
H25 H 0.369436 0.173070 0.411868 0.135 Uiso 1 1 calc R U . . .
C34 C 0.3756(6) 0.3305(8) 0.2290(7) 0.114(4) Uani 1 1 d . . . . .
H34 H 0.320952 0.344742 0.189947 0.136 Uiso 1 1 calc R U . . .
C31 C 0.5918(7) 0.4496(6) 0.1749(4) 0.092(2) Uani 1 1 d . . . . .
H31 H 0.604560 0.487315 0.137238 0.110 Uiso 1 1 calc R U . . .
C32 C 0.4934(7) 0.4208(7) 0.1749(5) 0.103(3) Uani 1 1 d . . . . .
H32 H 0.439782 0.439199 0.136626 0.123 Uiso 1 1 calc R U . . .
C35 C 0.3622(6) 0.2751(8) 0.2862(8) 0.119(4) Uani 1 1 d . . . . .
H35 H 0.297856 0.251015 0.284142 0.142 Uiso 1 1 calc R U . . .
O5 O 0.6581(7) -0.0062(6) 0.5120(7) 0.202(5) Uani 1 1 d . . . . .
O3 O 1.0943(9) 0.3017(7) 0.8152(7) 0.229(6) Uani 1 1 d . . . . .
O6 O 0.7036(11) 0.0385(7) 0.4263(7) 0.239(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
Cu1 N1 1.964(4) . ?
Cu1 N2 2.029(4) . ?
Cu1 N3 2.020(4) . ?
Cu1 N4 1.993(4) . ?
Cu1 N5 2.202(4) . ?
Cl2 O8 1.362(6) . ?
Cl2 O7 1.369(6) . ?
Cl2 O5 1.315(7) . ?
Cl2 O6 1.508(11) . ?
Cl1 O2 1.371(5) . ?
Cl1 O4 1.343(6) . ?
Cl1 O1 1.419(7) . ?
Cl1 O3 1.376(9) . ?
N1 C4 1.344(6) . ?
N1 C5 1.331(6) . ?
N2 C6 1.329(6) . ?
N2 C13 1.380(6) . ?
N3 C21 1.368(6) . ?
N3 C14 1.340(6) . ?
N4 C28 1.359(7) . ?
N4 C29 1.329(7) . ?
N6 C14 1.356(6) . ?
N6 C16 1.375(7) . ?
N6 C15 1.460(7) . ?
N7 C6 1.348(6) . ?
N7 C8 1.380(7) . ?
N7 C7 1.471(7) . ?
N5 C27 1.348(8) . ?
N5 C23 1.338(8) . ?
C6 C5 1.473(7) . ?
C4 C14 1.459(7) . ?
C4 C2 1.382(7) . ?
C5 C3 1.384(7) . ?
C21 C16 1.394(7) . ?
C21 C20 1.390(8) . ?
C16 C17 1.395(7) . ?
C8 C13 1.398(8) . ?
C8 C9 1.397(7) . ?
C13 C12 1.398(8) . ?
C3 H3 0.9300 . ?
C3 C1 1.376(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.360(8) . ?
C2 H2 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.369(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.356(9) . ?
C28 C27 1.455(10) . ?
C28 C33 1.402(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(9) . ?
C27 C26 1.399(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.404(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C29 C30 1.498(9) . ?
C29 C31 1.416(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.380(8) . ?
C19 H19 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C23 C22 1.493(10) . ?
C23 C24 1.410(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(10) . ?
C11 H11 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C33 C34 1.428(13) . ?
C33 C32 1.358(12) . ?
C26 C25 1.422(13) . ?
C26 C35 1.395(14) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.295(14) . ?
C25 H25 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.370(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(12) . ?
C32 H32 0.9300 . ?
C35 H35 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
N1 Cu1 N2 79.26(17) . . ?
N1 Cu1 N3 80.08(17) . . ?
N1 Cu1 N4 166.68(18) . . ?
N1 Cu1 N5 112.67(18) . . ?
N2 Cu1 N5 99.65(17) . . ?
N3 Cu1 N2 157.94(18) . . ?
N3 Cu1 N5 95.35(17) . . ?
N4 Cu1 N2 100.08(17) . . ?
N4 Cu1 N3 98.24(17) . . ?
N4 Cu1 N5 80.61(19) . . ?
O8 Cl2 O7 117.5(5) . . ?
O8 Cl2 O6 94.2(6) . . ?
O7 Cl2 O6 96.7(6) . . ?
O5 Cl2 O8 124.3(5) . . ?
O5 Cl2 O7 118.0(5) . . ?
O5 Cl2 O6 84.5(8) . . ?
O2 Cl1 O1 109.4(5) . . ?
O2 Cl1 O3 110.8(6) . . ?
O4 Cl1 O2 116.6(4) . . ?
O4 Cl1 O1 108.4(5) . . ?
O4 Cl1 O3 111.3(7) . . ?
O3 Cl1 O1 98.9(7) . . ?
C4 N1 Cu1 119.0(3) . . ?
C5 N1 Cu1 119.6(3) . . ?
C5 N1 C4 121.4(4) . . ?
C6 N2 Cu1 112.7(3) . . ?
C6 N2 C13 106.5(4) . . ?
C13 N2 Cu1 140.5(4) . . ?
C21 N3 Cu1 141.8(4) . . ?
C14 N3 Cu1 112.2(3) . . ?
C14 N3 C21 106.0(4) . . ?
C28 N4 Cu1 113.6(4) . . ?
C29 N4 Cu1 125.9(4) . . ?
C29 N4 C28 120.1(5) . . ?
C14 N6 C16 106.7(4) . . ?
C14 N6 C15 128.5(4) . . ?
C16 N6 C15 124.8(4) . . ?
C6 N7 C8 107.0(4) . . ?
C6 N7 C7 128.0(5) . . ?
C8 N7 C7 124.9(4) . . ?
C27 N5 Cu1 108.0(4) . . ?
C23 N5 Cu1 131.0(5) . . ?
C23 N5 C27 119.5(6) . . ?
N2 C6 N7 111.9(4) . . ?
N2 C6 C5 117.9(4) . . ?
N7 C6 C5 130.1(5) . . ?
N1 C4 C14 109.9(4) . . ?
N1 C4 C2 119.9(5) . . ?
C2 C4 C14 130.2(5) . . ?
N1 C5 C6 109.8(4) . . ?
N1 C5 C3 121.0(5) . . ?
C3 C5 C6 129.2(5) . . ?
N3 C21 C16 109.0(5) . . ?
N3 C21 C20 131.8(5) . . ?
C20 C21 C16 119.2(5) . . ?
N3 C14 N6 111.8(4) . . ?
N3 C14 C4 118.8(4) . . ?
N6 C14 C4 129.4(4) . . ?
N6 C16 C21 106.6(4) . . ?
N6 C16 C17 130.4(5) . . ?
C21 C16 C17 123.0(5) . . ?
N7 C8 C13 106.4(4) . . ?
N7 C8 C9 132.1(6) . . ?
C9 C8 C13 121.5(5) . . ?
N2 C13 C8 108.2(5) . . ?
N2 C13 C12 131.1(5) . . ?
C8 C13 C12 120.7(5) . . ?
C5 C3 H3 121.3 . . ?
C1 C3 C5 117.4(5) . . ?
C1 C3 H3 121.3 . . ?
C3 C1 H1 119.2 . . ?
C2 C1 C3 121.7(5) . . ?
C2 C1 H1 119.2 . . ?
C4 C2 H2 120.7 . . ?
C1 C2 C4 118.6(5) . . ?
C1 C2 H2 120.7 . . ?
C21 C20 H20 120.7 . . ?
C19 C20 C21 118.6(6) . . ?
C19 C20 H20 120.7 . . ?
C8 C9 H9 121.4 . . ?
C10 C9 C8 117.1(6) . . ?
C10 C9 H9 121.4 . . ?
N4 C28 C27 118.7(5) . . ?
N4 C28 C33 121.7(7) . . ?
C33 C28 C27 119.6(6) . . ?
C16 C17 H17 121.8 . . ?
C18 C17 C16 116.4(6) . . ?
C18 C17 H17 121.8 . . ?
N5 C27 C28 116.7(5) . . ?
N5 C27 C26 124.1(7) . . ?
C26 C27 C28 119.2(7) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(6) . . ?
C19 C18 H18 119.4 . . ?
N7 C7 H7A 109.5 . . ?
N7 C7 H7B 109.5 . . ?
N7 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C29 C30 118.0(5) . . ?
N4 C29 C31 120.6(7) . . ?
C31 C29 C30 121.3(6) . . ?
C13 C12 H12 121.6 . . ?
C11 C12 C13 116.9(6) . . ?
C11 C12 H12 121.6 . . ?
C20 C19 C18 121.5(6) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C23 C22 118.0(6) . . ?
N5 C23 C24 118.2(8) . . ?
C24 C23 C22 123.8(8) . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.1(6) . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 121.7(6) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C33 C34 119.6(9) . . ?
C32 C33 C28 118.1(7) . . ?
C32 C33 C34 122.3(9) . . ?
C27 C26 C25 114.3(8) . . ?
C35 C26 C27 119.1(9) . . ?
C35 C26 C25 126.6(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C24 H24 118.6 . . ?
C25 C24 C23 122.7(9) . . ?
C25 C24 H24 118.6 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 121.0(8) . . ?
C24 C25 H25 119.5 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(9) . . ?
C35 C34 H34 120.4 . . ?
C29 C31 H31 120.8 . . ?
C32 C31 C29 118.5(8) . . ?
C32 C31 H31 120.8 . . ?
C33 C32 C31 120.9(7) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C26 C35 H35 118.4 . . ?
C34 C35 C26 123.2(8) . . ?
C34 C35 H35 118.4 . . ?

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
Cu1 N1 C4 C14 2.6(5) . . . . ?
Cu1 N1 C4 C2 -177.0(4) . . . . ?
Cu1 N1 C5 C6 -5.2(5) . . . . ?
Cu1 N1 C5 C3 176.1(4) . . . . ?
Cu1 N2 C6 N7 -175.5(3) . . . . ?
Cu1 N2 C6 C5 7.1(6) . . . . ?
Cu1 N2 C13 C8 174.2(4) . . . . ?
Cu1 N2 C13 C12 -7.5(10) . . . . ?
Cu1 N3 C21 C16 -175.7(4) . . . . ?
Cu1 N3 C21 C20 3.9(10) . . . . ?
Cu1 N3 C14 N6 177.5(3) . . . . ?
Cu1 N3 C14 C4 -1.4(6) . . . . ?
Cu1 N4 C28 C27 6.0(6) . . . . ?
Cu1 N4 C28 C33 -172.8(4) . . . . ?
Cu1 N4 C29 C30 -5.7(8) . . . . ?
Cu1 N4 C29 C31 175.3(5) . . . . ?
Cu1 N5 C27 C28 -14.5(6) . . . . ?
Cu1 N5 C27 C26 167.3(5) . . . . ?
Cu1 N5 C23 C22 19.0(8) . . . . ?
Cu1 N5 C23 C24 -161.3(5) . . . . ?
N1 C4 C14 N3 -0.7(6) . . . . ?
N1 C4 C14 N6 -179.3(5) . . . . ?
N1 C4 C2 C1 0.5(8) . . . . ?
N1 C5 C3 C1 1.4(8) . . . . ?
N2 C6 C5 N1 -1.7(6) . . . . ?
N2 C6 C5 C3 177.0(5) . . . . ?
N2 C13 C12 C11 -176.9(6) . . . . ?
N3 C21 C16 N6 -0.9(6) . . . . ?
N3 C21 C16 C17 179.4(5) . . . . ?
N3 C21 C20 C19 -178.3(6) . . . . ?
N4 C28 C27 N5 6.9(8) . . . . ?
N4 C28 C27 C26 -174.7(5) . . . . ?
N4 C28 C33 C34 174.9(6) . . . . ?
N4 C28 C33 C32 -3.7(9) . . . . ?
N4 C29 C31 C32 -2.9(10) . . . . ?
N6 C16 C17 C18 179.8(5) . . . . ?
N7 C6 C5 N1 -178.4(5) . . . . ?
N7 C6 C5 C3 0.3(9) . . . . ?
N7 C8 C13 N2 -1.1(6) . . . . ?
N7 C8 C13 C12 -179.6(5) . . . . ?
N7 C8 C9 C10 178.8(6) . . . . ?
N5 C27 C26 C25 -2.1(9) . . . . ?
N5 C27 C26 C35 176.8(6) . . . . ?
N5 C23 C24 C25 -3.1(12) . . . . ?
C6 N2 C13 C8 0.7(6) . . . . ?
C6 N2 C13 C12 179.0(6) . . . . ?
C6 N7 C8 C13 1.1(6) . . . . ?
C6 N7 C8 C9 -178.6(6) . . . . ?
C6 C5 C3 C1 -177.1(5) . . . . ?
C4 N1 C5 C6 176.9(4) . . . . ?
C4 N1 C5 C3 -1.9(7) . . . . ?
C5 N1 C4 C14 -179.5(4) . . . . ?
C5 N1 C4 C2 0.9(7) . . . . ?
C5 C3 C1 C2 0.0(8) . . . . ?
C21 N3 C14 N6 0.0(5) . . . . ?
C21 N3 C14 C4 -178.8(4) . . . . ?
C21 C16 C17 C18 -0.6(8) . . . . ?
C21 C20 C19 C18 -1.4(10) . . . . ?
C14 N3 C21 C16 0.5(6) . . . . ?
C14 N3 C21 C20 -179.9(6) . . . . ?
C14 N6 C16 C21 0.9(5) . . . . ?
C14 N6 C16 C17 -179.4(5) . . . . ?
C14 C4 C2 C1 -179.1(5) . . . . ?
C16 N6 C14 N3 -0.6(5) . . . . ?
C16 N6 C14 C4 178.1(5) . . . . ?
C16 C21 C20 C19 1.2(9) . . . . ?
C16 C17 C18 C19 0.4(9) . . . . ?
C8 N7 C6 N2 -0.7(6) . . . . ?
C8 N7 C6 C5 176.3(5) . . . . ?
C8 C13 C12 C11 1.2(9) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C13 N2 C6 N7 -0.1(6) . . . . ?
C13 N2 C6 C5 -177.4(4) . . . . ?
C13 C8 C9 C10 -0.9(8) . . . . ?
C13 C12 C11 C10 -1.8(10) . . . . ?
C3 C1 C2 C4 -0.9(9) . . . . ?
C2 C4 C14 N3 178.9(5) . . . . ?
C2 C4 C14 N6 0.2(9) . . . . ?
C20 C21 C16 N6 179.5(5) . . . . ?
C20 C21 C16 C17 -0.2(8) . . . . ?
C9 C8 C13 N2 178.6(5) . . . . ?
C9 C8 C13 C12 0.1(8) . . . . ?
C9 C10 C11 C12 1.1(11) . . . . ?
C28 N4 C29 C30 -178.9(6) . . . . ?
C28 N4 C29 C31 2.1(9) . . . . ?
C28 C27 C26 C25 179.6(6) . . . . ?
C28 C27 C26 C35 -1.4(9) . . . . ?
C28 C33 C34 C35 1.0(12) . . . . ?
C28 C33 C32 C31 2.8(11) . . . . ?
C17 C18 C19 C20 0.6(11) . . . . ?
C27 N5 C23 C22 -177.0(6) . . . . ?
C27 N5 C23 C24 2.7(8) . . . . ?
C27 C28 C33 C34 -3.9(9) . . . . ?
C27 C28 C33 C32 177.5(6) . . . . ?
C27 C26 C25 C24 1.7(11) . . . . ?
C27 C26 C35 C34 -1.6(13) . . . . ?
C7 N7 C6 N2 179.8(5) . . . . ?
C7 N7 C6 C5 -3.2(9) . . . . ?
C7 N7 C8 C13 -179.4(5) . . . . ?
C7 N7 C8 C9 0.9(9) . . . . ?
C29 N4 C28 C27 180.0(5) . . . . ?
C29 N4 C28 C33 1.2(8) . . . . ?
C29 C31 C32 C33 0.3(12) . . . . ?
C15 N6 C14 N3 177.0(5) . . . . ?
C15 N6 C14 C4 -4.3(8) . . . . ?
C15 N6 C16 C21 -176.8(5) . . . . ?
C15 N6 C16 C17 2.9(9) . . . . ?
C23 N5 C27 C28 178.2(5) . . . . ?
C23 N5 C27 C26 -0.1(9) . . . . ?
C23 C24 C25 C26 0.8(14) . . . . ?
C22 C23 C24 C25 176.6(8) . . . . ?
C33 C28 C27 N5 -174.3(5) . . . . ?
C33 C28 C27 C26 4.1(8) . . . . ?
C33 C34 C35 C26 1.8(14) . . . . ?
C30 C29 C31 C32 178.1(7) . . . . ?
C25 C26 C35 C34 177.2(8) . . . . ?
C34 C33 C32 C31 -175.7(7) . . . . ?
C32 C33 C34 C35 179.5(8) . . . . ?
C35 C26 C25 C24 -177.1(8) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted onto a nylon loop'
_olex2_submission_original_sample_id Mebimpy-Cu-Me2phen
_olex2_submission_special_instructions 'No special instructions were received'
