# Supplementary Information (SI) for ChemComm.
# 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 
# this file and to allow appropriate attribution of the data. 
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data_ms_rj_cutcbd2_f1_1564_0m
_database_code_depnum_ccdc_archive 'CCDC 2470071'
loop_
_audit_author_name
_audit_author_address
'REENA JANGRA'
;INDIAN INSTITUTE OF TECHNOLOGY ROORKEE
India
;
_audit_update_record             
;
2025-09-27 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_audit_creation_date             2025-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H44 Cu N12, 0.5[H2O], 0.5[CH4O]'
_chemical_formula_sum            'C88.50 H47 Cu N12 O'
_chemical_formula_weight         1357.92
_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'
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                   13.047(3)
_cell_length_b                   13.520(3)
_cell_length_c                   21.777(5)
_cell_angle_alpha                79.204(9)
_cell_angle_beta                 73.104(8)
_cell_angle_gamma                77.349(9)
_cell_volume                     3554.6(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2334
_cell_measurement_temperature    103.00
_cell_measurement_theta_max      11.4256
_cell_measurement_theta_min      2.3457
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1119 before and 0.0959 after correction.
The Ratio of minimum to maximum transmission is 0.7774.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3919
_diffrn_reflns_av_unetI/netI     0.2977
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            148428
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.334
_diffrn_reflns_theta_min         1.657
_diffrn_ambient_temperature      103.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 QUEST Photon III C7'
_diffrn_measurement_method       ?
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4187
_reflns_number_total             12654
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         12654
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.2848
_refine_ls_R_factor_gt           0.1017
_refine_ls_restrained_S_all      0.958
_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)+(0.1486P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
_refine_ls_wR_factor_ref         0.3194
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C53) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C85) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(C86) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C56(H56), C18(H18), C68(H68), C26(H26), C67(H67), C70(H70), C17(H17),
 C78(H78), C22(H22), C24(H24), C57(H57), C82(H82), C71(H71), C69(H69), C23(H23),
  C33(H33), C60(H60), C79(H79), C8(H8), C84(H84), C25(H25), C59(H59), C46(H46),
 C85(H85), C58(H58), C37(H37), C88(H88), C80(H80), C36(H36), C87(H87), C44(H44),
  C53(H53), C81(H81), C47(H47), C34(H34), C48(H48), C50(H50), C45(H45),
 C86(H86), C35(H35), C52(H52), C51(H51), C7(H7), C54(H54)
;
_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 0.73019(11) 0.63370(9) 0.57341(5) 0.0630(5) Uani 1 1 d . . . . .
N4 N 0.7274(6) 0.4993(5) 0.5533(3) 0.0472(19) Uani 1 1 d . . . . .
N1 N 0.7149(6) 0.6987(6) 0.4836(3) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.7464(6) 0.5686(5) 0.6632(3) 0.0442(19) Uani 1 1 d . . . . .
N2 N 0.7172(7) 0.7700(6) 0.5970(3) 0.068(3) Uani 1 1 d . . . . .
C11 C 0.7409(7) 0.6207(6) 0.7140(3) 0.044(2) Uani 1 1 d . . . . .
C75 C 0.8327(7) 0.3591(7) 0.7822(4) 0.050(3) Uani 1 1 d . . . . .
N7 N 0.4663(7) 0.8080(6) 0.4128(4) 0.069(2) Uani 1 1 d . . . . .
N6 N 0.8908(7) 0.5395(6) 0.1801(3) 0.070(3) Uani 1 1 d . . . . .
N10 N 0.9105(7) 0.6886(6) 0.9135(4) 0.071(3) Uani 1 1 d . . . . .
C62 C 0.8711(8) 0.6176(7) 0.8216(4) 0.053(3) Uani 1 1 d . . . . .
N5 N 0.9690(7) 0.5384(6) 0.3528(3) 0.067(2) Uani 1 1 d . . . . .
N12 N 0.5591(7) 0.3645(7) 0.9965(4) 0.079(3) Uani 1 1 d . . . . .
C3 C 0.7324(8) 0.8077(7) 0.3886(4) 0.058(3) Uani 1 1 d . . . . .
C12 C 0.7745(7) 0.5459(6) 0.7639(4) 0.046(2) Uani 1 1 d . . . . .
C72 C 0.6417(9) 0.4798(7) 0.8940(4) 0.053(3) Uani 1 1 d . . . . .
C1 C 0.7106(7) 0.6467(7) 0.4354(3) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.7254(7) 0.7148(7) 0.3755(4) 0.049(2) Uani 1 1 d . . . . .
C19 C 0.7015(8) 0.4792(7) 0.4999(4) 0.055(3) Uani 1 1 d . . . . .
C21 C 0.6668(8) 0.5074(6) 0.3917(4) 0.047(2) Uani 1 1 d . . . . .
C56 C 0.7527(8) 0.8361(7) 0.7794(4) 0.058(3) Uani 1 1 d . . . . .
H56 H 0.809123 0.854107 0.742696 0.069 Uiso 1 1 calc R U . . .
C76 C 0.8552(8) 0.2849(8) 0.8182(4) 0.058(3) Uani 1 1 d . . . . .
C66 C 0.7837(8) 0.4893(7) 0.9430(3) 0.045(2) Uani 1 1 d . . . . .
C41 C 0.7529(9) 0.8936(8) 0.3411(5) 0.061(3) Uani 1 1 d . . . . .
C65 C 0.7348(9) 0.5135(7) 0.8865(4) 0.051(3) Uani 1 1 d . . . . .
C16 C 0.7463(8) 0.4081(8) 0.5888(4) 0.062(3) Uani 1 1 d . . . . .
C4 C 0.7227(8) 0.7954(7) 0.4579(4) 0.056(3) Uani 1 1 d . . . . .
C55 C 0.6889(9) 0.7721(7) 0.7758(4) 0.053(3) Uani 1 1 d . . . . .
C20 C 0.6927(7) 0.5480(7) 0.4445(3) 0.043(2) Uani 1 1 d . . . . .
C9 C 0.6965(8) 0.7953(7) 0.6594(4) 0.060(3) Uani 1 1 d . . . . .
C64 C 0.8904(8) 0.6541(7) 0.8762(4) 0.054(3) Uani 1 1 d . . . . .
C74 C 0.5957(8) 0.4160(8) 0.9528(5) 0.059(3) Uani 1 1 d . . . . .
C18 C 0.6978(8) 0.3738(7) 0.5071(4) 0.058(3) Uani 1 1 d . . . . .
H18 H 0.676762 0.341600 0.478603 0.070 Uiso 1 1 calc R U . . .
C31 C 0.6747(9) 0.7515(7) 0.2684(4) 0.058(3) Uani 1 1 d . . . . .
C10 C 0.7114(7) 0.7250(7) 0.7128(4) 0.052(3) Uani 1 1 d . . . . .
C29 C 0.9072(9) 0.5769(7) 0.3239(4) 0.056(3) Uani 1 1 d . . . . .
N9 N 1.0000(7) 0.6832(7) 0.7136(4) 0.069(3) Uani 1 1 d . . . . .
C68 C 0.9276(8) 0.4084(7) 0.9913(4) 0.058(3) Uani 1 1 d . . . . .
H68 H 0.997628 0.367278 0.987881 0.069 Uiso 1 1 calc R U . . .
C26 C 0.5710(8) 0.5460(7) 0.3756(4) 0.056(3) Uani 1 1 d . . . . .
H26 H 0.518497 0.595180 0.399319 0.067 Uiso 1 1 calc R U . . .
N11 N 0.5218(8) 0.5010(8) 0.8156(4) 0.093(3) Uani 1 1 d . . . . .
C13 C 0.7954(8) 0.4514(7) 0.7459(4) 0.055(3) Uani 1 1 d . . . . .
N8 N 0.4677(8) 0.9311(7) 0.2225(4) 0.081(3) Uani 1 1 d . . . . .
C28 C 0.8331(8) 0.6207(7) 0.2859(4) 0.057(3) Uani 1 1 d . . . . .
C67 C 0.8818(8) 0.4329(7) 0.9383(4) 0.056(3) Uani 1 1 d . . . . .
H67 H 0.921805 0.408703 0.898369 0.067 Uiso 1 1 calc R U . . .
C63 C 0.9405(8) 0.6546(7) 0.7600(4) 0.053(3) Uani 1 1 d . . . . .
C70 C 0.7675(9) 0.5027(8) 1.0529(4) 0.066(3) Uani 1 1 d . . . . .
H70 H 0.727151 0.526919 1.092789 0.079 Uiso 1 1 calc R U . . .
C17 C 0.7284(8) 0.3266(7) 0.5601(4) 0.061(3) Uani 1 1 d . . . . .
H17 H 0.736624 0.255599 0.575648 0.073 Uiso 1 1 calc R U . . .
C61 C 0.7924(9) 0.5624(7) 0.8249(4) 0.056(3) Uani 1 1 d . . . . .
C78 C 0.8318(9) 0.1901(8) 0.9276(4) 0.070(3) Uani 1 1 d . . . . .
H78 H 0.785504 0.248492 0.944996 0.084 Uiso 1 1 calc R U . . .
C15 C 0.7791(8) 0.3892(7) 0.6468(4) 0.055(3) Uani 1 1 d . . . . .
C6 C 0.7041(9) 0.8605(7) 0.5597(4) 0.070(3) Uani 1 1 d . . . . .
C22 C 0.7403(8) 0.4326(7) 0.3582(4) 0.059(3) Uani 1 1 d . . . . .
H22 H 0.805716 0.403266 0.370546 0.070 Uiso 1 1 calc R U . . .
C24 C 0.6267(10) 0.4404(8) 0.2900(4) 0.070(3) Uani 1 1 d . . . . .
H24 H 0.613735 0.418702 0.254320 0.084 Uiso 1 1 calc R U . . .
C38 C 0.5755(8) 0.8042(7) 0.2941(4) 0.061(3) Uani 1 1 d . . . . .
C57 C 0.7353(10) 0.8765(7) 0.8384(5) 0.072(3) Uani 1 1 d . . . . .
H57 H 0.781575 0.919339 0.841934 0.086 Uiso 1 1 calc R U . . .
C43 C 0.7733(9) 1.0490(8) 0.2486(4) 0.059(3) Uani 1 1 d . . . . .
C82 C 0.9470(9) 0.1092(8) 0.8371(4) 0.076(3) Uani 1 1 d . . . . .
H82 H 0.980197 0.111699 0.791905 0.091 Uiso 1 1 calc R U . . .
C71 C 0.7226(8) 0.5266(7) 1.0009(4) 0.059(3) Uani 1 1 d . . . . .
H71 H 0.652294 0.567148 1.004278 0.071 Uiso 1 1 calc R U . . .
C83 C 0.8185(11) 0.2795(9) 0.6684(5) 0.064(3) Uani 1 1 d . . . . .
C14 C 0.7753(7) 0.4667(7) 0.6814(4) 0.049(2) Uani 1 1 d . . . . .
C73 C 0.5789(8) 0.4947(8) 0.8468(4) 0.061(3) Uani 1 1 d . . . . .
C69 C 0.8682(10) 0.4455(7) 1.0486(4) 0.065(3) Uani 1 1 d . . . . .
H69 H 0.897809 0.430875 1.084957 0.078 Uiso 1 1 calc R U . . .
C23 C 0.7202(9) 0.4002(7) 0.3075(4) 0.063(3) Uani 1 1 d . . . . .
H23 H 0.771951 0.349573 0.284588 0.076 Uiso 1 1 calc R U . . .
C32 C 0.7171(9) 0.7598(7) 0.1968(4) 0.056(3) Uani 1 1 d . . . . .
C33 C 0.8117(10) 0.7993(7) 0.1679(4) 0.065(3) Uani 1 1 d . . . . .
H33 H 0.849313 0.818091 0.194104 0.079 Uiso 1 1 calc R U . . .
C60 C 0.6022(9) 0.7487(7) 0.8257(4) 0.064(3) Uani 1 1 d . . . . .
H60 H 0.556034 0.706130 0.821801 0.077 Uiso 1 1 calc R U . . .
C79 C 0.8526(10) 0.1011(9) 0.9675(5) 0.092(4) Uani 1 1 d . . . . .
H79 H 0.820317 0.099083 1.012758 0.111 Uiso 1 1 calc R U . . .
C77 C 0.8792(8) 0.1939(7) 0.8612(4) 0.058(3) Uani 1 1 d . . . . .
C8 C 0.6698(9) 0.9037(7) 0.6584(4) 0.074(3) Uani 1 1 d . . . . .
H8 H 0.651292 0.939545 0.694820 0.089 Uiso 1 1 calc R U . . .
C84 C 0.7517(11) 0.2180(8) 0.7082(5) 0.074(3) Uani 1 1 d . . . . .
H84 H 0.678159 0.246552 0.726725 0.089 Uiso 1 1 calc R U . . .
C42 C 0.7637(9) 0.9636(8) 0.2982(5) 0.065(3) Uani 1 1 d . . . . .
C25 C 0.5503(9) 0.5124(7) 0.3234(4) 0.073(3) Uani 1 1 d . . . . .
H25 H 0.484122 0.539423 0.311538 0.088 Uiso 1 1 calc R U . . .
C59 C 0.5843(10) 0.7916(8) 0.8846(4) 0.075(3) Uani 1 1 d . . . . .
H59 H 0.525280 0.777496 0.920679 0.090 Uiso 1 1 calc R U . . .
C27 C 0.7470(8) 0.6918(7) 0.3079(4) 0.057(3) Uani 1 1 d . . . . .
C39 C 0.5211(8) 0.8035(7) 0.3612(4) 0.057(3) Uani 1 1 d . . . . .
C46 C 0.7812(11) 1.2153(9) 0.1510(5) 0.082(4) Uani 1 1 d . . . . .
H46 H 0.784154 1.272196 0.117945 0.099 Uiso 1 1 calc R U . . .
C85 C 0.7880(9) 0.1119(8) 0.7233(5) 0.072(2) Uani 1 1 d . U . . .
H85 H 0.740665 0.069254 0.752108 0.086 Uiso 1 1 calc R U . . .
C58 C 0.6530(11) 0.8530(9) 0.8884(5) 0.075(4) Uani 1 1 d . . . . .
H58 H 0.641420 0.879484 0.927758 0.090 Uiso 1 1 calc R U . . .
C30 C 0.8621(8) 0.5826(7) 0.2241(4) 0.061(3) Uani 1 1 d . . . . .
C40 C 0.5160(9) 0.8727(9) 0.2531(4) 0.065(3) Uani 1 1 d . . . . .
C37 C 0.6575(9) 0.7358(7) 0.1599(4) 0.074(3) Uani 1 1 d . . . . .
H37 H 0.591904 0.709744 0.179590 0.089 Uiso 1 1 calc R U . . .
C88 C 0.9268(11) 0.2362(8) 0.6412(5) 0.076(3) Uani 1 1 d . . . . .
H88 H 0.975523 0.278299 0.613297 0.092 Uiso 1 1 calc R U . . .
C80 C 0.9172(10) 0.0168(9) 0.9448(4) 0.084(4) Uani 1 1 d . . . . .
H80 H 0.928798 -0.044218 0.973572 0.101 Uiso 1 1 calc R U . . .
C36 C 0.6991(12) 0.7519(9) 0.0910(5) 0.085(4) Uani 1 1 d . . . . .
H36 H 0.659396 0.738006 0.064195 0.102 Uiso 1 1 calc R U . . .
C5 C 0.7133(10) 0.8763(7) 0.4911(4) 0.078(4) Uani 1 1 d . . . . .
C87 C 0.9634(10) 0.1304(10) 0.6552(5) 0.087(4) Uani 1 1 d . . . . .
H87 H 1.036304 0.099899 0.636850 0.105 Uiso 1 1 calc R U . . .
C44 C 0.7123(10) 1.0601(8) 0.2025(4) 0.078(3) Uani 1 1 d . . . . .
H44 H 0.669199 1.010988 0.204107 0.093 Uiso 1 1 calc R U . . .
C53 C 0.7498(11) 1.1494(10) 0.4188(5) 0.082(3) Uani 1 1 d . U . . .
H53 H 0.802553 1.192246 0.409749 0.099 Uiso 1 1 calc R U . . .
C81 C 0.9673(9) 0.0196(8) 0.8782(5) 0.085(4) Uani 1 1 d . . . . .
H81 H 1.014588 -0.038981 0.861564 0.102 Uiso 1 1 calc R U . . .
C47 C 0.8430(10) 1.2022(9) 0.1969(6) 0.086(4) Uani 1 1 d . . . . .
H47 H 0.889078 1.248885 0.194993 0.103 Uiso 1 1 calc R U . . .
C34 C 0.8532(10) 0.8121(8) 0.0996(5) 0.083(4) Uani 1 1 d . . . . .
H34 H 0.919144 0.837301 0.079467 0.099 Uiso 1 1 calc R U . . .
C48 C 0.8332(11) 1.1190(9) 0.2441(5) 0.083(4) Uani 1 1 d . . . . .
H48 H 0.872277 1.111001 0.275889 0.100 Uiso 1 1 calc R U . . .
C50 C 0.5986(12) 1.0210(9) 0.4375(5) 0.097(4) Uani 1 1 d . . . . .
H50 H 0.548462 0.976872 0.442199 0.117 Uiso 1 1 calc R U . . .
C45 C 0.7173(11) 1.1450(10) 0.1549(5) 0.093(4) Uani 1 1 d . . . . .
H45 H 0.675496 1.154430 0.124489 0.111 Uiso 1 1 calc R U . . .
C49 C 0.6954(14) 0.9849(10) 0.4593(5) 0.093(4) Uani 1 1 d . . . . .
C86 C 0.8910(10) 0.0739(10) 0.6957(6) 0.085(4) Uani 1 1 d . U . . .
H86 H 0.915242 0.002555 0.704956 0.102 Uiso 1 1 calc R U . . .
C35 C 0.7937(13) 0.7864(9) 0.0636(5) 0.084(4) Uani 1 1 d . . . . .
H35 H 0.820509 0.793330 0.017758 0.101 Uiso 1 1 calc R U . . .
C52 C 0.6549(12) 1.1811(10) 0.4030(5) 0.102(4) Uani 1 1 d . . . . .
H52 H 0.639161 1.251026 0.385797 0.123 Uiso 1 1 calc R U . . .
C51 C 0.5795(11) 1.1231(11) 0.4091(6) 0.098(4) Uani 1 1 d . U . . .
H51 H 0.515731 1.150533 0.394668 0.117 Uiso 1 1 calc R U . . .
C7 C 0.6755(8) 0.9463(8) 0.5963(5) 0.073(3) Uani 1 1 d . U . . .
H7 H 0.663300 1.017038 0.580254 0.088 Uiso 1 1 calc R U . . .
C54 C 0.7662(14) 1.0463(11) 0.4504(5) 0.109(5) Uani 1 1 d . . . . .
H54 H 0.829897 1.021300 0.465261 0.131 Uiso 1 1 calc R U . . .


_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 1.957(7) . ?
Cu1 N1 2.036(7) . ?
Cu1 N3 2.039(6) . ?
Cu1 N2 1.963(7) . ?
N4 C19 1.388(9) . ?
N4 C16 1.341(10) . ?
N1 C1 1.388(9) . ?
N1 C4 1.336(10) . ?
N3 C11 1.396(9) . ?
N3 C14 1.361(10) . ?
N2 C9 1.399(9) . ?
N2 C6 1.343(10) . ?
C11 C12 1.437(10) . ?
C11 C10 1.375(11) . ?
C75 C76 1.190(11) . ?
C75 C13 1.417(12) . ?
N7 C39 1.147(10) . ?
N6 C30 1.140(9) . ?
N10 C64 1.126(10) . ?
C62 C64 1.471(12) . ?
C62 C63 1.454(14) . ?
C62 C61 1.374(13) . ?
N5 C29 1.143(10) . ?
N12 C74 1.119(11) . ?
C3 C2 1.366(12) . ?
C3 C41 1.418(13) . ?
C3 C4 1.460(10) . ?
C12 C13 1.354(11) . ?
C12 C61 1.478(11) . ?
C72 C65 1.345(12) . ?
C72 C74 1.454(14) . ?
C72 C73 1.452(13) . ?
C1 C2 1.439(11) . ?
C1 C20 1.373(11) . ?
C2 C27 1.495(10) . ?
C19 C20 1.396(11) . ?
C19 C18 1.415(12) . ?
C21 C20 1.509(10) . ?
C21 C26 1.362(11) . ?
C21 C22 1.386(11) . ?
C56 H56 0.9500 . ?
C56 C55 1.351(12) . ?
C56 C57 1.428(11) . ?
C76 C77 1.435(13) . ?
C66 C65 1.496(11) . ?
C66 C67 1.325(11) . ?
C66 C71 1.400(10) . ?
C41 C42 1.200(13) . ?
C65 C61 1.451(13) . ?
C16 C17 1.454(12) . ?
C16 C15 1.411(11) . ?
C4 C5 1.385(11) . ?
C55 C10 1.545(10) . ?
C55 C60 1.369(13) . ?
C9 C10 1.389(11) . ?
C9 C8 1.429(12) . ?
C18 H18 0.9500 . ?
C18 C17 1.334(11) . ?
C31 C38 1.349(12) . ?
C31 C32 1.487(12) . ?
C31 C27 1.469(12) . ?
C29 C28 1.414(13) . ?
N9 C63 1.141(11) . ?
C68 H68 0.9500 . ?
C68 C67 1.404(11) . ?
C68 C69 1.383(11) . ?
C26 H26 0.9500 . ?
C26 C25 1.412(11) . ?
N11 C73 1.126(11) . ?
C13 C14 1.472(10) . ?
N8 C40 1.138(11) . ?
C28 C27 1.342(11) . ?
C28 C30 1.450(11) . ?
C67 H67 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.377(11) . ?
C70 C69 1.357(13) . ?
C17 H17 0.9500 . ?
C78 H78 0.9500 . ?
C78 C79 1.371(13) . ?
C78 C77 1.394(11) . ?
C15 C83 1.494(13) . ?
C15 C14 1.384(11) . ?
C6 C5 1.441(11) . ?
C6 C7 1.451(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.353(13) . ?
C24 C25 1.375(12) . ?
C38 C39 1.426(12) . ?
C38 C40 1.427(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.335(14) . ?
C43 C42 1.426(14) . ?
C43 C44 1.421(13) . ?
C43 C48 1.327(14) . ?
C82 H82 0.9500 . ?
C82 C77 1.372(12) . ?
C82 C81 1.390(13) . ?
C71 H71 0.9500 . ?
C83 C84 1.346(14) . ?
C83 C88 1.403(14) . ?
C69 H69 0.9500 . ?
C23 H23 0.9500 . ?
C32 C33 1.384(13) . ?
C32 C37 1.388(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.417(12) . ?
C60 H60 0.9500 . ?
C60 C59 1.442(12) . ?
C79 H79 0.9500 . ?
C79 C80 1.342(13) . ?
C8 H8 0.9500 . ?
C8 C7 1.354(12) . ?
C84 H84 0.9500 . ?
C84 C85 1.417(13) . ?
C25 H25 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.376(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.420(15) . ?
C46 C45 1.371(16) . ?
C85 H85 0.9500 . ?
C85 C86 1.332(14) . ?
C58 H58 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.432(14) . ?
C88 H88 0.9500 . ?
C88 C87 1.410(14) . ?
C80 H80 0.9500 . ?
C80 C81 1.404(13) . ?
C36 H36 0.9500 . ?
C36 C35 1.348(15) . ?
C5 C49 1.501(15) . ?
C87 H87 0.9500 . ?
C87 C86 1.354(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(14) . ?
C53 H53 0.9500 . ?
C53 C52 1.340(15) . ?
C53 C54 1.434(16) . ?
C81 H81 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.377(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(15) . ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.432(17) . ?
C50 C51 1.404(15) . ?
C45 H45 0.9500 . ?
C49 C54 1.324(17) . ?
C86 H86 0.9500 . ?
C35 H35 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.349(16) . ?
C51 H51 0.9500 . ?
C7 H7 0.9500 . ?
C54 H54 0.9500 . ?

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 N1 90.3(3) . . ?
N4 Cu1 N3 89.8(3) . . ?
N4 Cu1 N2 174.3(3) . . ?
N1 Cu1 N3 179.7(3) . . ?
N2 Cu1 N1 89.9(3) . . ?
N2 Cu1 N3 90.1(3) . . ?
C19 N4 Cu1 126.7(6) . . ?
C16 N4 Cu1 127.6(5) . . ?
C16 N4 C19 105.6(7) . . ?
C1 N1 Cu1 125.6(6) . . ?
C4 N1 Cu1 125.7(5) . . ?
C4 N1 C1 108.1(7) . . ?
C11 N3 Cu1 126.2(6) . . ?
C14 N3 Cu1 125.2(5) . . ?
C14 N3 C11 108.4(6) . . ?
C9 N2 Cu1 126.8(6) . . ?
C6 N2 Cu1 127.5(5) . . ?
C6 N2 C9 104.5(7) . . ?
N3 C11 C12 107.2(7) . . ?
C10 C11 N3 124.0(7) . . ?
C10 C11 C12 128.8(7) . . ?
C76 C75 C13 173.0(9) . . ?
C63 C62 C64 111.7(9) . . ?
C61 C62 C64 126.6(8) . . ?
C61 C62 C63 121.6(8) . . ?
C2 C3 C41 124.5(7) . . ?
C2 C3 C4 106.0(8) . . ?
C41 C3 C4 129.4(9) . . ?
C11 C12 C61 128.6(7) . . ?
C13 C12 C11 109.6(7) . . ?
C13 C12 C61 121.7(7) . . ?
C65 C72 C74 120.8(8) . . ?
C65 C72 C73 127.3(9) . . ?
C73 C72 C74 111.8(10) . . ?
N1 C1 C2 108.2(8) . . ?
C20 C1 N1 125.3(7) . . ?
C20 C1 C2 126.5(7) . . ?
C3 C2 C1 107.7(7) . . ?
C3 C2 C27 122.3(8) . . ?
C1 C2 C27 129.4(8) . . ?
N4 C19 C20 126.2(8) . . ?
N4 C19 C18 108.8(7) . . ?
C20 C19 C18 124.6(7) . . ?
C26 C21 C20 120.0(7) . . ?
C26 C21 C22 119.2(7) . . ?
C22 C21 C20 120.8(8) . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 119.9(10) . . ?
C57 C56 H56 120.0 . . ?
C75 C76 C77 177.9(11) . . ?
C67 C66 C65 120.6(7) . . ?
C67 C66 C71 121.1(8) . . ?
C71 C66 C65 118.3(8) . . ?
C42 C41 C3 173.7(11) . . ?
C72 C65 C66 117.3(8) . . ?
C72 C65 C61 122.2(9) . . ?
C61 C65 C66 120.2(10) . . ?
N4 C16 C17 111.3(7) . . ?
N4 C16 C15 126.5(8) . . ?
C15 C16 C17 122.1(9) . . ?
N1 C4 C3 109.8(7) . . ?
N1 C4 C5 126.8(7) . . ?
C5 C4 C3 123.2(8) . . ?
C56 C55 C10 119.6(9) . . ?
C56 C55 C60 122.5(8) . . ?
C60 C55 C10 117.9(9) . . ?
C1 C20 C19 123.4(7) . . ?
C1 C20 C21 120.0(7) . . ?
C19 C20 C21 116.6(8) . . ?
N2 C9 C8 110.2(7) . . ?
C10 C9 N2 124.2(8) . . ?
C10 C9 C8 125.3(7) . . ?
N10 C64 C62 173.3(11) . . ?
N12 C74 C72 177.0(11) . . ?
C19 C18 H18 125.3 . . ?
C17 C18 C19 109.4(8) . . ?
C17 C18 H18 125.3 . . ?
C38 C31 C32 119.1(8) . . ?
C38 C31 C27 123.0(8) . . ?
C27 C31 C32 117.8(9) . . ?
C11 C10 C55 119.2(7) . . ?
C11 C10 C9 126.1(7) . . ?
C9 C10 C55 114.6(8) . . ?
N5 C29 C28 177.1(9) . . ?
C67 C68 H68 120.9 . . ?
C69 C68 H68 120.9 . . ?
C69 C68 C67 118.3(9) . . ?
C21 C26 H26 120.2 . . ?
C21 C26 C25 119.7(8) . . ?
C25 C26 H26 120.2 . . ?
C75 C13 C14 128.7(8) . . ?
C12 C13 C75 125.5(7) . . ?
C12 C13 C14 105.7(7) . . ?
C29 C28 C30 113.5(8) . . ?
C27 C28 C29 120.1(7) . . ?
C27 C28 C30 126.4(8) . . ?
C66 C67 C68 121.1(8) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 H67 119.5 . . ?
N9 C63 C62 175.7(10) . . ?
C71 C70 H70 119.2 . . ?
C69 C70 H70 119.2 . . ?
C69 C70 C71 121.5(8) . . ?
C16 C17 H17 127.7 . . ?
C18 C17 C16 104.6(8) . . ?
C18 C17 H17 127.7 . . ?
C62 C61 C12 118.7(8) . . ?
C62 C61 C65 120.7(8) . . ?
C65 C61 C12 120.3(10) . . ?
C79 C78 H78 120.3 . . ?
C79 C78 C77 119.3(9) . . ?
C77 C78 H78 120.3 . . ?
C16 C15 C83 115.3(7) . . ?
C14 C15 C16 122.5(8) . . ?
C14 C15 C83 122.2(7) . . ?
N2 C6 C5 126.4(7) . . ?
N2 C6 C7 112.5(7) . . ?
C5 C6 C7 121.0(8) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(9) . . ?
C23 C22 H22 119.5 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(8) . . ?
C25 C24 H24 119.7 . . ?
C31 C38 C39 126.7(8) . . ?
C31 C38 C40 120.1(8) . . ?
C39 C38 C40 113.1(8) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 C56 118.8(11) . . ?
C58 C57 H57 120.6 . . ?
C44 C43 C42 117.2(10) . . ?
C48 C43 C42 124.0(10) . . ?
C48 C43 C44 118.7(10) . . ?
C77 C82 H82 119.8 . . ?
C77 C82 C81 120.5(9) . . ?
C81 C82 H82 119.8 . . ?
C66 C71 H71 121.0 . . ?
C70 C71 C66 117.9(9) . . ?
C70 C71 H71 121.0 . . ?
C84 C83 C15 122.4(11) . . ?
C84 C83 C88 118.5(11) . . ?
C88 C83 C15 118.8(11) . . ?
N3 C14 C13 108.9(7) . . ?
N3 C14 C15 125.8(7) . . ?
C15 C14 C13 125.1(8) . . ?
N11 C73 C72 172.1(12) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.1(8) . . ?
C70 C69 H69 119.9 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(9) . . ?
C24 C23 H23 120.0 . . ?
C33 C32 C31 118.7(8) . . ?
C33 C32 C37 121.2(9) . . ?
C37 C32 C31 119.9(10) . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(10) . . ?
C34 C33 H33 119.6 . . ?
C55 C60 H60 121.5 . . ?
C55 C60 C59 117.0(10) . . ?
C59 C60 H60 121.5 . . ?
C78 C79 H79 118.9 . . ?
C80 C79 C78 122.2(10) . . ?
C80 C79 H79 118.9 . . ?
C78 C77 C76 120.3(8) . . ?
C82 C77 C76 120.2(8) . . ?
C82 C77 C78 119.5(9) . . ?
C9 C8 H8 126.1 . . ?
C7 C8 C9 107.8(8) . . ?
C7 C8 H8 126.1 . . ?
C83 C84 H84 119.1 . . ?
C83 C84 C85 121.7(12) . . ?
C85 C84 H84 119.1 . . ?
C41 C42 C43 177.9(11) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.5(9) . . ?
C24 C25 H25 120.3 . . ?
C60 C59 H59 120.1 . . ?
C58 C59 C60 119.8(10) . . ?
C58 C59 H59 120.1 . . ?
C31 C27 C2 117.8(8) . . ?
C28 C27 C2 118.4(8) . . ?
C28 C27 C31 123.7(8) . . ?
N7 C39 C38 171.8(10) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.5(11) . . ?
C84 C85 H85 121.2 . . ?
C86 C85 C84 117.6(12) . . ?
C86 C85 H85 121.2 . . ?
C57 C58 C59 122.0(9) . . ?
C57 C58 H58 119.0 . . ?
C59 C58 H58 119.0 . . ?
N6 C30 C28 170.0(10) . . ?
N8 C40 C38 176.4(10) . . ?
C32 C37 H37 121.4 . . ?
C32 C37 C36 117.2(11) . . ?
C36 C37 H37 121.4 . . ?
C83 C88 H88 119.9 . . ?
C83 C88 C87 120.2(12) . . ?
C87 C88 H88 119.9 . . ?
C79 C80 H80 120.3 . . ?
C79 C80 C81 119.4(10) . . ?
C81 C80 H80 120.3 . . ?
C37 C36 H36 119.5 . . ?
C35 C36 C37 121.0(11) . . ?
C35 C36 H36 119.5 . . ?
C4 C5 C6 121.3(8) . . ?
C4 C5 C49 121.0(8) . . ?
C6 C5 C49 117.2(7) . . ?
C88 C87 H87 121.2 . . ?
C86 C87 C88 117.6(12) . . ?
C86 C87 H87 121.2 . . ?
C43 C44 H44 120.9 . . ?
C45 C44 C43 118.3(11) . . ?
C45 C44 H44 120.9 . . ?
C52 C53 H53 122.3 . . ?
C52 C53 C54 115.5(13) . . ?
C54 C53 H53 122.3 . . ?
C82 C81 C80 119.1(9) . . ?
C82 C81 H81 120.4 . . ?
C80 C81 H81 120.4 . . ?
C46 C47 H47 121.5 . . ?
C48 C47 C46 117.0(11) . . ?
C48 C47 H47 121.5 . . ?
C33 C34 H34 121.3 . . ?
C35 C34 C33 117.3(12) . . ?
C35 C34 H34 121.3 . . ?
C43 C48 C47 124.9(12) . . ?
C43 C48 H48 117.6 . . ?
C47 C48 H48 117.6 . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C51 C50 C49 118.4(14) . . ?
C46 C45 C44 121.6(12) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C50 C49 C5 117.8(13) . . ?
C54 C49 C5 122.2(14) . . ?
C54 C49 C50 120.0(14) . . ?
C85 C86 C87 124.3(12) . . ?
C85 C86 H86 117.8 . . ?
C87 C86 H86 117.8 . . ?
C36 C35 C34 122.5(11) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C53 C52 H52 116.9 . . ?
C53 C52 C51 126.1(14) . . ?
C51 C52 H52 116.9 . . ?
C50 C51 H51 121.1 . . ?
C52 C51 C50 117.8(14) . . ?
C52 C51 H51 121.1 . . ?
C6 C7 H7 127.5 . . ?
C8 C7 C6 105.1(9) . . ?
C8 C7 H7 127.5 . . ?
C53 C54 H54 119.0 . . ?
C49 C54 C53 122.0(15) . . ?
C49 C54 H54 119.0 . . ?

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 C19 C20 13.2(14) . . . . ?
Cu1 N4 C19 C18 -173.7(6) . . . . ?
Cu1 N4 C16 C17 175.6(6) . . . . ?
Cu1 N4 C16 C15 -4.3(15) . . . . ?
Cu1 N1 C1 C2 -166.7(6) . . . . ?
Cu1 N1 C1 C20 14.7(13) . . . . ?
Cu1 N1 C4 C3 167.0(6) . . . . ?
Cu1 N1 C4 C5 -18.6(15) . . . . ?
Cu1 N3 C11 C12 -170.6(6) . . . . ?
Cu1 N3 C11 C10 7.6(13) . . . . ?
Cu1 N3 C14 C13 170.9(6) . . . . ?
Cu1 N3 C14 C15 -12.6(13) . . . . ?
Cu1 N2 C9 C10 18.7(15) . . . . ?
Cu1 N2 C9 C8 -167.6(7) . . . . ?
Cu1 N2 C6 C5 -10.1(17) . . . . ?
Cu1 N2 C6 C7 168.2(7) . . . . ?
N4 C19 C20 C1 0.9(15) . . . . ?
N4 C19 C20 C21 178.2(8) . . . . ?
N4 C19 C18 C17 -4.7(11) . . . . ?
N4 C16 C17 C18 -0.5(11) . . . . ?
N4 C16 C15 C83 -166.7(10) . . . . ?
N4 C16 C15 C14 13.2(16) . . . . ?
N1 C1 C2 C3 -3.2(10) . . . . ?
N1 C1 C2 C27 168.0(9) . . . . ?
N1 C1 C20 C19 -15.5(14) . . . . ?
N1 C1 C20 C21 167.3(8) . . . . ?
N1 C4 C5 C6 6.5(18) . . . . ?
N1 C4 C5 C49 -164.3(11) . . . . ?
N3 C11 C12 C13 -2.4(11) . . . . ?
N3 C11 C12 C61 173.9(9) . . . . ?
N3 C11 C10 C55 169.4(9) . . . . ?
N3 C11 C10 C9 -8.8(16) . . . . ?
N2 C9 C10 C11 -4.8(17) . . . . ?
N2 C9 C10 C55 176.9(9) . . . . ?
N2 C9 C8 C7 -1.1(13) . . . . ?
N2 C6 C5 C4 9.0(19) . . . . ?
N2 C6 C5 C49 -179.9(12) . . . . ?
N2 C6 C7 C8 -1.0(13) . . . . ?
C11 N3 C14 C13 -3.1(10) . . . . ?
C11 N3 C14 C15 173.4(9) . . . . ?
C11 C12 C13 C75 178.5(9) . . . . ?
C11 C12 C13 C14 0.5(10) . . . . ?
C11 C12 C61 C62 -61.3(13) . . . . ?
C11 C12 C61 C65 124.2(10) . . . . ?
C75 C13 C14 N3 -176.3(10) . . . . ?
C75 C13 C14 C15 7.2(16) . . . . ?
C3 C2 C27 C31 -63.1(13) . . . . ?
C3 C2 C27 C28 114.6(11) . . . . ?
C3 C4 C5 C6 -179.8(10) . . . . ?
C3 C4 C5 C49 9.4(18) . . . . ?
C12 C11 C10 C55 -12.8(15) . . . . ?
C12 C11 C10 C9 169.0(10) . . . . ?
C12 C13 C14 N3 1.6(10) . . . . ?
C12 C13 C14 C15 -174.9(9) . . . . ?
C72 C65 C61 C62 164.1(9) . . . . ?
C72 C65 C61 C12 -21.5(13) . . . . ?
C1 N1 C4 C3 -4.5(10) . . . . ?
C1 N1 C4 C5 169.9(10) . . . . ?
C1 C2 C27 C31 126.9(10) . . . . ?
C1 C2 C27 C28 -55.4(14) . . . . ?
C2 C3 C4 N1 2.5(11) . . . . ?
C2 C3 C4 C5 -172.2(10) . . . . ?
C2 C1 C20 C19 166.2(9) . . . . ?
C2 C1 C20 C21 -11.0(14) . . . . ?
C19 N4 C16 C17 -2.3(11) . . . . ?
C19 N4 C16 C15 177.8(10) . . . . ?
C19 C18 C17 C16 3.0(11) . . . . ?
C21 C26 C25 C24 0.7(15) . . . . ?
C21 C22 C23 C24 -0.9(15) . . . . ?
C56 C55 C10 C11 116.7(10) . . . . ?
C56 C55 C10 C9 -64.9(12) . . . . ?
C56 C55 C60 C59 -3.0(14) . . . . ?
C56 C57 C58 C59 -0.3(16) . . . . ?
C66 C65 C61 C62 -22.0(13) . . . . ?
C66 C65 C61 C12 152.4(8) . . . . ?
C41 C3 C2 C1 176.6(9) . . . . ?
C41 C3 C2 C27 4.7(15) . . . . ?
C41 C3 C4 N1 -173.3(10) . . . . ?
C41 C3 C4 C5 12.0(17) . . . . ?
C65 C66 C67 C68 -178.9(9) . . . . ?
C65 C66 C71 C70 179.0(9) . . . . ?
C16 N4 C19 C20 -168.9(9) . . . . ?
C16 N4 C19 C18 4.2(10) . . . . ?
C16 C15 C83 C84 -90.9(11) . . . . ?
C16 C15 C83 C88 82.7(12) . . . . ?
C16 C15 C14 N3 -3.8(16) . . . . ?
C16 C15 C14 C13 172.1(9) . . . . ?
C4 N1 C1 C2 4.7(10) . . . . ?
C4 N1 C1 C20 -173.8(9) . . . . ?
C4 C3 C2 C1 0.5(11) . . . . ?
C4 C3 C2 C27 -171.4(8) . . . . ?
C4 C5 C49 C50 61.2(15) . . . . ?
C4 C5 C49 C54 -117.9(13) . . . . ?
C55 C56 C57 C58 -2.5(14) . . . . ?
C55 C60 C59 C58 0.1(14) . . . . ?
C20 C1 C2 C3 175.4(9) . . . . ?
C20 C1 C2 C27 -13.5(16) . . . . ?
C20 C19 C18 C17 168.6(9) . . . . ?
C20 C21 C26 C25 176.0(9) . . . . ?
C20 C21 C22 C23 -175.8(9) . . . . ?
C9 N2 C6 C5 -178.0(11) . . . . ?
C9 N2 C6 C7 0.3(12) . . . . ?
C9 C8 C7 C6 1.2(12) . . . . ?
C64 C62 C61 C12 170.8(8) . . . . ?
C64 C62 C61 C65 -14.7(15) . . . . ?
C74 C72 C65 C66 -4.6(12) . . . . ?
C74 C72 C65 C61 169.4(8) . . . . ?
C18 C19 C20 C1 -171.2(9) . . . . ?
C18 C19 C20 C21 6.1(14) . . . . ?
C31 C32 C33 C34 -177.7(9) . . . . ?
C31 C32 C37 C36 175.9(9) . . . . ?
C10 C11 C12 C13 179.5(10) . . . . ?
C10 C11 C12 C61 -4.2(17) . . . . ?
C10 C55 C60 C59 178.6(8) . . . . ?
C10 C9 C8 C7 172.5(10) . . . . ?
C29 C28 C27 C2 -6.4(15) . . . . ?
C29 C28 C27 C31 171.1(9) . . . . ?
C29 C28 C30 N6 33(7) . . . . ?
C26 C21 C20 C1 -67.3(12) . . . . ?
C26 C21 C20 C19 115.3(10) . . . . ?
C26 C21 C22 C23 2.9(14) . . . . ?
C13 C12 C61 C62 114.6(11) . . . . ?
C13 C12 C61 C65 -59.9(13) . . . . ?
C67 C66 C65 C72 118.5(10) . . . . ?
C67 C66 C65 C61 -55.6(12) . . . . ?
C67 C66 C71 C70 -0.1(15) . . . . ?
C67 C68 C69 C70 1.0(15) . . . . ?
C63 C62 C61 C12 -3.5(13) . . . . ?
C63 C62 C61 C65 171.0(8) . . . . ?
C17 C16 C15 C83 13.5(15) . . . . ?
C17 C16 C15 C14 -166.7(9) . . . . ?
C61 C12 C13 C75 1.9(16) . . . . ?
C61 C12 C13 C14 -176.1(9) . . . . ?
C78 C79 C80 C81 1(2) . . . . ?
C15 C16 C17 C18 179.4(9) . . . . ?
C15 C83 C84 C85 173.8(8) . . . . ?
C15 C83 C88 C87 -173.2(8) . . . . ?
C6 N2 C9 C10 -173.2(10) . . . . ?
C6 N2 C9 C8 0.5(12) . . . . ?
C6 C5 C49 C50 -109.9(11) . . . . ?
C6 C5 C49 C54 71.0(16) . . . . ?
C22 C21 C20 C1 111.3(10) . . . . ?
C22 C21 C20 C19 -66.1(12) . . . . ?
C22 C21 C26 C25 -2.7(14) . . . . ?
C38 C31 C32 C33 118.5(11) . . . . ?
C38 C31 C32 C37 -56.4(13) . . . . ?
C38 C31 C27 C2 -18.7(14) . . . . ?
C38 C31 C27 C28 163.7(10) . . . . ?
C57 C56 C55 C10 -177.3(8) . . . . ?
C57 C56 C55 C60 4.2(14) . . . . ?
C43 C44 C45 C46 1.6(16) . . . . ?
C71 C66 C65 C72 -60.6(12) . . . . ?
C71 C66 C65 C61 125.2(10) . . . . ?
C71 C66 C67 C68 0.2(15) . . . . ?
C71 C70 C69 C68 -0.9(16) . . . . ?
C83 C15 C14 N3 176.0(10) . . . . ?
C83 C15 C14 C13 -8.0(16) . . . . ?
C83 C84 C85 C86 -1.2(14) . . . . ?
C83 C88 C87 C86 -0.5(14) . . . . ?
C14 N3 C11 C12 3.4(10) . . . . ?
C14 N3 C11 C10 -178.4(9) . . . . ?
C14 C15 C83 C84 89.3(13) . . . . ?
C14 C15 C83 C88 -97.2(11) . . . . ?
C73 C72 C65 C66 179.3(8) . . . . ?
C73 C72 C65 C61 -6.7(15) . . . . ?
C69 C68 C67 C66 -0.7(14) . . . . ?
C69 C70 C71 C66 0.4(15) . . . . ?
C23 C24 C25 C26 1.3(16) . . . . ?
C32 C31 C38 C39 178.4(10) . . . . ?
C32 C31 C38 C40 -4.7(15) . . . . ?
C32 C31 C27 C2 156.7(9) . . . . ?
C32 C31 C27 C28 -20.8(15) . . . . ?
C32 C33 C34 C35 1.8(15) . . . . ?
C32 C37 C36 C35 1.7(15) . . . . ?
C33 C32 C37 C36 1.1(14) . . . . ?
C33 C34 C35 C36 1.0(17) . . . . ?
C60 C55 C10 C11 -64.8(12) . . . . ?
C60 C55 C10 C9 113.7(10) . . . . ?
C60 C59 C58 C57 1.5(16) . . . . ?
C79 C78 C77 C76 177.6(10) . . . . ?
C79 C78 C77 C82 -0.8(17) . . . . ?
C79 C80 C81 C82 -1.5(19) . . . . ?
C77 C78 C79 C80 -0.3(19) . . . . ?
C77 C82 C81 C80 0.4(18) . . . . ?
C8 C9 C10 C11 -177.5(10) . . . . ?
C8 C9 C10 C55 4.1(15) . . . . ?
C84 C83 C88 C87 0.6(13) . . . . ?
C84 C85 C86 C87 1.3(16) . . . . ?
C42 C43 C44 C45 177.8(9) . . . . ?
C42 C43 C48 C47 -179.6(10) . . . . ?
C25 C24 C23 C22 -1.2(16) . . . . ?
C27 C31 C38 C39 -6.2(17) . . . . ?
C27 C31 C38 C40 170.6(9) . . . . ?
C27 C31 C32 C33 -57.1(12) . . . . ?
C27 C31 C32 C37 128.0(9) . . . . ?
C27 C28 C30 N6 -148(6) . . . . ?
C46 C47 C48 C43 2.2(17) . . . . ?
C30 C28 C27 C2 174.9(9) . . . . ?
C30 C28 C27 C31 -7.5(17) . . . . ?
C37 C32 C33 C34 -2.8(15) . . . . ?
C37 C36 C35 C34 -2.8(19) . . . . ?
C88 C83 C84 C85 0.3(13) . . . . ?
C88 C87 C86 C85 -0.4(16) . . . . ?
C5 C6 C7 C8 177.4(11) . . . . ?
C5 C49 C54 C53 178.8(9) . . . . ?
C44 C43 C48 C47 -1.2(16) . . . . ?
C53 C52 C51 C50 3.3(18) . . . . ?
C81 C82 C77 C76 -177.6(11) . . . . ?
C81 C82 C77 C78 0.8(17) . . . . ?
C47 C46 C45 C44 -0.7(17) . . . . ?
C48 C43 C44 C45 -0.7(14) . . . . ?
C50 C49 C54 C53 -0.3(17) . . . . ?
C45 C46 C47 C48 -1.1(16) . . . . ?
C49 C50 C51 C52 1.1(16) . . . . ?
C52 C53 C54 C49 4.2(16) . . . . ?
C51 C50 C49 C5 178.5(9) . . . . ?
C51 C50 C49 C54 -2.4(16) . . . . ?
C7 C6 C5 C4 -169.2(11) . . . . ?
C7 C6 C5 C49 1.9(18) . . . . ?
C54 C53 C52 C51 -5.8(17) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 25 electrons were 
found in a volume of 481Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.5[H2O], 0.5[CH4O] per Unit Cell 
which account for 28 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 0.000 -0.023 0.500 254.4 9.3 '1 H2O'
2 0.500 1.000 0.000 206.8 16.2 '1 MeOH'
3 0.450 0.749 0.734 19.6 0.0 ?
4 0.491 0.361 0.454 9.6 0.0 ?
5 0.509 0.639 0.546 9.6 0.0 ?
6 0.550 0.251 0.266 19.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_ms_rj_cutcbd2_f1_1564_0m 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The overall quality of the data was poor due to the highly sensitive 
nature of the crystal. Crystals diffracted extremely weakly and disintegrated 
during the data collection. Multiple attempts were made to grow better 
diffracting crystals. This resulted in weak diffraction and high Rint value.
;
_vrf_PLAT020_ms_rj_cutcbd2_f1_1564_0m 
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.392 Report
RESPONSE: The overall quality of the data was poor due to the highly sensitive 
nature of the crystal. Crystals diffracted extremely weakly and disintegrated 
during the data collection. Multiple attempts were made to grow better 
diffracting crystals. This resulted in weak diffraction and high Rint value.
;
_vrf_PLAT026_ms_rj_cutcbd2_f1_1564_0m 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 33% Check
RESPONSE: The diffraction of the crystal was poor due to its highly sensitive 
nature of the crystal. Over the acquisition, the crystal got disintegrated 
which resulted in low numbers of observed reflections.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ms_rj_cu_tcbd_2_1887
_database_code_depnum_ccdc_archive 'CCDC 2470072'
loop_
_audit_author_name
_audit_author_address
'REENA JANGRA'
;INDIAN INSTITUTE OF TECHNOLOGY ROORKEE
India
;
_audit_update_record             
;
2025-09-27 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_audit_creation_date             2025-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H44 Cu N12, 3[CH2Cl2]'
_chemical_formula_sum            'C88 H44 Cu N12'
_chemical_formula_weight         1332.89
_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'
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'

_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                   13.329(6)
_cell_length_b                   15.694(7)
_cell_length_c                   21.415(9)
_cell_angle_alpha                78.765(13)
_cell_angle_beta                 75.079(14)
_cell_angle_gamma                68.029(13)
_cell_volume                     3990(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4275
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      15.2022
_cell_measurement_theta_min      2.2695
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1618 before and 0.0923 after correction.
The Ratio of minimum to maximum transmission is 0.5607.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic bluish violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1370
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2761
_diffrn_reflns_av_unetI/netI     0.1904
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            128088
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.152
_diffrn_reflns_theta_max         25.152
_diffrn_reflns_theta_min         1.808
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 QUEST Photon III C7'
_diffrn_measurement_method       ?
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6043
_reflns_number_total             14142
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         14142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1849
_refine_ls_R_factor_gt           0.0856
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1065P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C88(H88), C22(H22), C60(H60), C54(H54), C68(H68), C23(H23), C26(H26),
 C33(H33), C37(H37), C17(H17), C84(H84), C44(H44), C46(H46), C76(H76), C75(H75),
  C18(H18), C24(H24), C64(H64), C79(H79), C85(H85), C65(H65), C59(H59),
 C87(H87), C48(H48), C47(H47), C67(H67), C36(H36), C66(H66), C58(H58), C86(H86),
  C25(H25), C35(H35), C56(H56), C78(H78), C50(H50), C45(H45), C7(H7), C57(H57),
 C77(H77), C8(H8), C51(H51), C34(H34), C53(H53), C52(H52)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.20135(6) 0.71550(6) 0.51450(3) 0.0511(3) Uani 1 1 d . . . . .
N4 N 0.0597(3) 0.7440(3) 0.4877(2) 0.0413(12) Uani 1 1 d . . . . .
N3 N 0.1196(4) 0.7309(3) 0.6079(2) 0.0414(12) Uani 1 1 d . . . . .
N1 N 0.2846(4) 0.6952(3) 0.4210(2) 0.0524(14) Uani 1 1 d . . . . .
N6 N 0.2805(4) 0.5388(3) 0.1383(3) 0.0581(14) Uani 1 1 d . . . . .
C12 C 0.0828(4) 0.7282(4) 0.7197(3) 0.0354(13) Uani 1 1 d . . . . .
N5 N 0.2962(4) 0.4620(4) 0.3365(3) 0.0547(14) Uani 1 1 d . . . . .
C11 C 0.1666(4) 0.7198(4) 0.6603(3) 0.0401(14) Uani 1 1 d . . . . .
N2 N 0.3436(4) 0.6835(4) 0.5422(2) 0.0584(15) Uani 1 1 d . . . . .
N11 N -0.0731(4) 0.5468(4) 0.6959(3) 0.0595(15) Uani 1 1 d . . . . .
N12 N -0.3533(5) 0.6852(4) 0.8333(3) 0.0603(15) Uani 1 1 d . . . . .
C61 C 0.0971(5) 0.7171(4) 0.7846(3) 0.0426(15) Uani 1 1 d . . . . .
C32 C 0.4038(5) 0.6921(4) 0.1238(3) 0.0426(15) Uani 1 1 d . . . . .
C88 C -0.2544(5) 0.7489(4) 0.6283(3) 0.0474(16) Uani 1 1 d . . . . .
H88 H -0.222587 0.692694 0.608939 0.057 Uiso 1 1 calc R U . . .
C43 C 0.7208(5) 0.6105(5) 0.2042(3) 0.0459(15) Uani 1 1 d . . . . .
C13 C -0.0149(4) 0.7455(4) 0.7015(3) 0.0395(14) Uani 1 1 d . . . . .
N9 N -0.0076(5) 0.9573(4) 0.6760(3) 0.0668(17) Uani 1 1 d . . . . .
C21 C 0.0865(4) 0.7386(4) 0.3085(3) 0.0373(14) Uani 1 1 d . . . . .
C63 C 0.1095(5) 0.7002(5) 0.9074(3) 0.0488(16) Uani 1 1 d . . . . .
C14 C 0.0065(4) 0.7497(4) 0.6320(3) 0.0371(14) Uani 1 1 d . . . . .
C74 C -0.2206(5) 0.8084(4) 0.8625(3) 0.0431(15) Uani 1 1 d . . . . .
C55 C 0.3123(5) 0.7104(5) 0.7177(3) 0.0461(15) Uani 1 1 d . . . . .
C69 C -0.1178(4) 0.7530(4) 0.7513(3) 0.0401(14) Uani 1 1 d . . . . .
C28 C 0.3077(4) 0.5860(4) 0.2394(3) 0.0410(14) Uani 1 1 d . . . . .
C19 C 0.0445(4) 0.7517(4) 0.4252(3) 0.0427(15) Uani 1 1 d . . . . .
C27 C 0.3268(4) 0.6634(4) 0.2464(3) 0.0406(14) Uani 1 1 d . . . . .
C83 C -0.1922(4) 0.8035(4) 0.6243(3) 0.0398(14) Uani 1 1 d . . . . .
C15 C -0.0720(4) 0.7733(4) 0.5929(3) 0.0386(14) Uani 1 1 d . . . . .
C41 C 0.5301(5) 0.6415(4) 0.2878(3) 0.0541(17) Uani 1 1 d . . . . .
N7 N 0.2909(4) 0.9003(4) 0.2950(3) 0.0693(17) Uani 1 1 d . . . . .
C2 C 0.3273(4) 0.6784(4) 0.3121(3) 0.0415(15) Uani 1 1 d . . . . .
C80 C -0.1238(5) 0.9000(4) 0.7804(3) 0.0477(16) Uani 1 1 d . . . . .
N10 N -0.1656(4) 1.0150(4) 0.8639(3) 0.0663(16) Uani 1 1 d . . . . .
C22 C 0.0522(4) 0.6718(4) 0.2973(3) 0.0384(14) Uani 1 1 d . . . . .
H22 H 0.055592 0.618573 0.327915 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2769(5) 0.7016(4) 0.6591(3) 0.0461(15) Uani 1 1 d . . . . .
C30 C 0.2950(5) 0.5634(4) 0.1809(3) 0.0444(15) Uani 1 1 d . . . . .
C20 C 0.1272(5) 0.7283(4) 0.3694(3) 0.0409(14) Uani 1 1 d . . . . .
C60 C 0.2847(5) 0.7984(5) 0.7358(3) 0.0523(17) Uani 1 1 d . . . . .
H60 H 0.241143 0.850875 0.712203 0.063 Uiso 1 1 calc R U . . .
C38 C 0.3625(4) 0.8083(4) 0.1957(3) 0.0448(15) Uani 1 1 d . . . . .
C54 C 0.6387(5) 0.7037(4) 0.3826(3) 0.0513(16) Uani 1 1 d . . . . .
H54 H 0.590774 0.766267 0.383187 0.062 Uiso 1 1 calc R U . . .
C1 C 0.2392(4) 0.7007(4) 0.3689(3) 0.0406(14) Uani 1 1 d . . . . .
C68 C 0.0592(6) 0.7747(5) 0.9435(3) 0.0653(19) Uani 1 1 d . . . . .
H68 H 0.016282 0.832450 0.924506 0.078 Uiso 1 1 calc R U . . .
C4 C 0.3969(5) 0.6700(4) 0.3991(3) 0.0502(16) Uani 1 1 d . . . . .
C62 C 0.1003(5) 0.7090(4) 0.8401(3) 0.0452(15) Uani 1 1 d . . . . .
C16 C -0.0456(4) 0.7723(4) 0.5256(3) 0.0468(16) Uani 1 1 d . . . . .
C29 C 0.2968(5) 0.5205(5) 0.2947(3) 0.0455(16) Uani 1 1 d . . . . .
C42 C 0.6135(5) 0.6287(5) 0.2482(3) 0.0564(18) Uani 1 1 d . . . . .
C23 C 0.0125(5) 0.6812(4) 0.2416(3) 0.0446(15) Uani 1 1 d . . . . .
H23 H -0.010373 0.634193 0.234081 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3617(4) 0.7236(4) 0.1899(3) 0.0412(14) Uani 1 1 d . . . . .
N8 N 0.4584(5) 0.8986(4) 0.1009(3) 0.0675(17) Uani 1 1 d . . . . .
C26 C 0.0807(4) 0.8154(4) 0.2644(3) 0.0462(16) Uani 1 1 d . . . . .
H26 H 0.103293 0.862331 0.272246 0.055 Uiso 1 1 calc R U . . .
C71 C -0.2729(5) 0.6906(4) 0.8024(3) 0.0504(16) Uani 1 1 d . . . . .
C81 C -0.0595(5) 0.9289(4) 0.7197(4) 0.0538(17) Uani 1 1 d . . . . .
C33 C 0.3531(5) 0.7386(4) 0.0734(3) 0.0524(17) Uani 1 1 d . . . . .
H33 H 0.289234 0.792176 0.080534 0.063 Uiso 1 1 calc R U . . .
C37 C 0.4995(5) 0.6113(4) 0.1146(3) 0.0492(16) Uani 1 1 d . . . . .
H37 H 0.535088 0.578097 0.149591 0.059 Uiso 1 1 calc R U . . .
C17 C -0.1252(5) 0.7971(4) 0.4861(3) 0.0548(17) Uani 1 1 d . . . . .
H17 H -0.203091 0.818445 0.500823 0.066 Uiso 1 1 calc R U . . .
C84 C -0.2415(5) 0.8872(4) 0.6503(3) 0.0460(15) Uani 1 1 d . . . . .
H84 H -0.199195 0.925758 0.646368 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3577(5) 0.6823(4) 0.6045(3) 0.0544(17) Uani 1 1 d . . . . .
C82 C -0.1500(5) 0.9631(4) 0.8284(3) 0.0499(16) Uani 1 1 d . . . . .
C44 C 0.7385(5) 0.6791(5) 0.1563(3) 0.0618(19) Uani 1 1 d . . . . .
H44 H 0.681453 0.737298 0.152404 0.074 Uiso 1 1 calc R U . . .
C70 C -0.1680(5) 0.6901(4) 0.7592(3) 0.0423(15) Uani 1 1 d . . . . .
C46 C 0.9239(6) 0.5804(5) 0.1201(3) 0.0598(19) Uani 1 1 d . . . . .
H46 H 0.993403 0.569621 0.091003 0.072 Uiso 1 1 calc R U . . .
C76 C -0.2412(6) 0.7115(5) 0.9632(3) 0.0584(18) Uani 1 1 d . . . . .
H76 H -0.212777 0.656288 0.990281 0.070 Uiso 1 1 calc R U . . .
C75 C -0.1811(5) 0.7284(4) 0.9025(3) 0.0473(16) Uani 1 1 d . . . . .
H75 H -0.111083 0.684098 0.887769 0.057 Uiso 1 1 calc R U . . .
C18 C -0.0717(5) 0.7851(4) 0.4251(3) 0.0504(16) Uani 1 1 d . . . . .
H18 H -0.104142 0.796486 0.388274 0.060 Uiso 1 1 calc R U . . .
C49 C 0.5949(5) 0.6328(5) 0.4072(3) 0.0522(17) Uani 1 1 d . . . . .
C24 C 0.0063(5) 0.7576(5) 0.1975(3) 0.0532(17) Uani 1 1 d . . . . .
H24 H -0.022315 0.764660 0.159766 0.064 Uiso 1 1 calc R U . . .
C64 C 0.1690(5) 0.6159(5) 0.9368(3) 0.0551(17) Uani 1 1 d . . . . .
H64 H 0.202477 0.563286 0.913387 0.066 Uiso 1 1 calc R U . . .
C79 C -0.3227(5) 0.8735(4) 0.8837(3) 0.0530(17) Uani 1 1 d . . . . .
H79 H -0.350638 0.928572 0.856351 0.064 Uiso 1 1 calc R U . . .
C73 C -0.1543(5) 0.8233(4) 0.7966(3) 0.0451(15) Uani 1 1 d . . . . .
C72 C -0.1156(5) 0.6118(4) 0.7224(3) 0.0481(16) Uani 1 1 d . . . . .
C85 C -0.3516(5) 0.9158(4) 0.6820(3) 0.0542(17) Uani 1 1 d . . . . .
H85 H -0.384624 0.973350 0.699601 0.065 Uiso 1 1 calc R U . . .
C65 C 0.1793(5) 0.6088(5) 1.0007(3) 0.0609(18) Uani 1 1 d . . . . .
H65 H 0.220392 0.551414 1.021067 0.073 Uiso 1 1 calc R U . . .
C3 C 0.4241(5) 0.6627(4) 0.3308(3) 0.0482(16) Uani 1 1 d . . . . .
C59 C 0.3201(5) 0.8097(5) 0.7874(3) 0.0595(18) Uani 1 1 d . . . . .
H59 H 0.299211 0.869706 0.800178 0.071 Uiso 1 1 calc R U . . .
C6 C 0.4473(5) 0.6593(4) 0.5045(3) 0.0541(17) Uani 1 1 d . . . . .
C39 C 0.4147(5) 0.8573(5) 0.1415(3) 0.0557(18) Uani 1 1 d . . . . .
C87 C -0.3648(5) 0.7768(5) 0.6613(3) 0.0603(18) Uani 1 1 d . . . . .
H87 H -0.407201 0.738282 0.665474 0.072 Uiso 1 1 calc R U . . .
C48 C 0.8041(5) 0.5279(5) 0.2100(3) 0.0549(17) Uani 1 1 d . . . . .
H48 H 0.791749 0.480160 0.242496 0.066 Uiso 1 1 calc R U . . .
C47 C 0.9063(5) 0.5134(5) 0.1690(4) 0.0647(19) Uani 1 1 d . . . . .
H47 H 0.964838 0.456694 0.174581 0.078 Uiso 1 1 calc R U . . .
C67 C 0.0709(7) 0.7657(5) 1.0069(3) 0.073(2) Uani 1 1 d . . . . .
H67 H 0.036722 0.817402 1.031153 0.087 Uiso 1 1 calc R U . . .
C36 C 0.5383(5) 0.5832(5) 0.0536(3) 0.0576(18) Uani 1 1 d . . . . .
H36 H 0.602568 0.529996 0.046148 0.069 Uiso 1 1 calc R U . . .
C66 C 0.1302(5) 0.6845(5) 1.0341(3) 0.0604(18) Uani 1 1 d . . . . .
H66 H 0.138303 0.679344 1.077657 0.072 Uiso 1 1 calc R U . . .
C58 C 0.3858(6) 0.7341(6) 0.8209(3) 0.068(2) Uani 1 1 d . . . . .
H58 H 0.410933 0.742399 0.856186 0.081 Uiso 1 1 calc R U . . .
C86 C -0.4122(5) 0.8592(5) 0.6874(3) 0.0627(19) Uani 1 1 d . . . . .
H86 H -0.487281 0.877550 0.709513 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4737(5) 0.6543(4) 0.4385(3) 0.0555(17) Uani 1 1 d . . . . .
C25 C 0.0420(5) 0.8249(5) 0.2083(3) 0.0555(17) Uani 1 1 d . . . . .
H25 H 0.040017 0.877514 0.177233 0.067 Uiso 1 1 calc R U . . .
C40 C 0.3222(5) 0.8547(4) 0.2533(3) 0.0558(18) Uani 1 1 d . . . . .
C35 C 0.4864(6) 0.6300(5) 0.0027(3) 0.069(2) Uani 1 1 d . . . . .
H35 H 0.514364 0.608273 -0.038948 0.082 Uiso 1 1 calc R U . . .
C56 C 0.3767(5) 0.6356(5) 0.7526(3) 0.0575(18) Uani 1 1 d . . . . .
H56 H 0.394941 0.575106 0.741474 0.069 Uiso 1 1 calc R U . . .
C78 C -0.3839(6) 0.8577(5) 0.9452(4) 0.071(2) Uani 1 1 d . . . . .
H78 H -0.453061 0.902465 0.960764 0.086 Uiso 1 1 calc R U . . .
C50 C 0.6643(6) 0.5404(5) 0.4073(3) 0.0650(19) Uani 1 1 d . . . . .
H50 H 0.634809 0.492125 0.424195 0.078 Uiso 1 1 calc R U . . .
C45 C 0.8402(6) 0.6627(6) 0.1140(3) 0.067(2) Uani 1 1 d . . . . .
H45 H 0.851777 0.709326 0.080246 0.080 Uiso 1 1 calc R U . . .
C7 C 0.5278(5) 0.6422(5) 0.5429(3) 0.067(2) Uani 1 1 d . . . . .
H7 H 0.605631 0.623218 0.528063 0.080 Uiso 1 1 calc R U . . .
C57 C 0.4153(5) 0.6471(5) 0.8035(3) 0.0640(19) Uani 1 1 d . . . . .
H57 H 0.461659 0.595248 0.826079 0.077 Uiso 1 1 calc R U . . .
C77 C -0.3421(6) 0.7749(6) 0.9841(3) 0.072(2) Uani 1 1 d . . . . .
H77 H -0.384637 0.762796 1.025543 0.087 Uiso 1 1 calc R U . . .
C8 C 0.4727(5) 0.6580(5) 0.6037(3) 0.0633(19) Uani 1 1 d . . . . .
H8 H 0.504232 0.653826 0.639714 0.076 Uiso 1 1 calc R U . . .
C51 C 0.7771(6) 0.5200(5) 0.3825(3) 0.073(2) Uani 1 1 d . . . . .
H51 H 0.825430 0.457538 0.383143 0.087 Uiso 1 1 calc R U . . .
C34 C 0.3928(6) 0.7095(5) 0.0121(3) 0.0607(18) Uani 1 1 d . . . . .
H34 H 0.357312 0.742642 -0.022910 0.073 Uiso 1 1 calc R U . . .
C53 C 0.7479(6) 0.6849(6) 0.3579(4) 0.080(2) Uani 1 1 d . . . . .
H53 H 0.776429 0.733899 0.341618 0.095 Uiso 1 1 calc R U . . .
C52 C 0.8193(6) 0.5924(6) 0.3565(4) 0.081(2) Uani 1 1 d . . . . .
H52 H 0.895688 0.578775 0.338016 0.098 Uiso 1 1 calc R U . . .


_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 1.980(4) . ?
Cu1 N3 2.028(4) . ?
Cu1 N1 2.045(5) . ?
Cu1 N2 1.987(5) . ?
N4 C19 1.382(7) . ?
N4 C16 1.382(6) . ?
N3 C11 1.374(7) . ?
N3 C14 1.398(6) . ?
N1 C1 1.376(7) . ?
N1 C4 1.372(7) . ?
N6 C30 1.143(7) . ?
C12 C11 1.450(7) . ?
C12 C61 1.419(8) . ?
C12 C13 1.370(7) . ?
N5 C29 1.152(7) . ?
C11 C10 1.384(8) . ?
N2 C9 1.391(7) . ?
N2 C6 1.363(7) . ?
N11 C72 1.145(7) . ?
N12 C71 1.129(7) . ?
C61 C62 1.181(8) . ?
C32 C31 1.491(7) . ?
C32 C33 1.361(8) . ?
C32 C37 1.426(8) . ?
C88 H88 0.9500 . ?
C88 C83 1.376(7) . ?
C88 C87 1.399(8) . ?
C43 C42 1.457(8) . ?
C43 C44 1.378(8) . ?
C43 C48 1.364(8) . ?
C13 C14 1.436(7) . ?
C13 C69 1.485(7) . ?
N9 C81 1.134(7) . ?
C21 C22 1.372(7) . ?
C21 C20 1.495(8) . ?
C21 C26 1.370(8) . ?
C63 C68 1.383(8) . ?
C63 C62 1.452(9) . ?
C63 C64 1.386(8) . ?
C14 C15 1.404(7) . ?
C74 C75 1.381(8) . ?
C74 C79 1.387(8) . ?
C74 C73 1.487(8) . ?
C55 C10 1.495(8) . ?
C55 C60 1.396(8) . ?
C55 C56 1.382(8) . ?
C69 C70 1.351(7) . ?
C69 C73 1.472(7) . ?
C28 C27 1.373(7) . ?
C28 C30 1.431(8) . ?
C28 C29 1.424(9) . ?
C19 C20 1.403(7) . ?
C19 C18 1.437(8) . ?
C27 C2 1.472(7) . ?
C27 C31 1.473(8) . ?
C83 C15 1.498(7) . ?
C83 C84 1.385(7) . ?
C15 C16 1.396(7) . ?
C41 C42 1.187(7) . ?
C41 C3 1.433(8) . ?
N7 C40 1.146(7) . ?
C2 C1 1.450(7) . ?
C2 C3 1.370(7) . ?
C80 C81 1.455(9) . ?
C80 C82 1.453(8) . ?
C80 C73 1.367(8) . ?
N10 C82 1.149(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(7) . ?
C10 C9 1.365(8) . ?
C20 C1 1.389(7) . ?
C60 H60 0.9500 . ?
C60 C59 1.373(8) . ?
C38 C31 1.362(7) . ?
C38 C39 1.434(9) . ?
C38 C40 1.435(8) . ?
C54 H54 0.9500 . ?
C54 C49 1.398(8) . ?
C54 C53 1.353(8) . ?
C68 H68 0.9500 . ?
C68 C67 1.380(9) . ?
C4 C3 1.429(8) . ?
C4 C5 1.412(8) . ?
C16 C17 1.420(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.364(8) . ?
N8 C39 1.149(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.387(8) . ?
C71 C70 1.463(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.370(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.331(7) . ?
C84 H84 0.9500 . ?
C84 C85 1.389(7) . ?
C9 C8 1.430(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(9) . ?
C70 C72 1.439(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.372(9) . ?
C46 C45 1.364(9) . ?
C76 H76 0.9500 . ?
C76 C75 1.374(8) . ?
C76 C77 1.364(9) . ?
C75 H75 0.9500 . ?
C18 H18 0.9500 . ?
C49 C5 1.516(8) . ?
C49 C50 1.398(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.390(8) . ?
C79 H79 0.9500 . ?
C79 C78 1.390(8) . ?
C85 H85 0.9500 . ?
C85 C86 1.378(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.364(8) . ?
C59 H59 0.9500 . ?
C59 C58 1.379(9) . ?
C6 C5 1.377(8) . ?
C6 C7 1.433(8) . ?
C87 H87 0.9500 . ?
C87 C86 1.369(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.383(8) . ?
C47 H47 0.9500 . ?
C67 H67 0.9500 . ?
C67 C66 1.336(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(9) . ?
C66 H66 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.371(9) . ?
C86 H86 0.9500 . ?
C25 H25 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.398(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(8) . ?
C78 H78 0.9500 . ?
C78 C77 1.403(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.393(9) . ?
C45 H45 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.338(8) . ?
C57 H57 0.9500 . ?
C77 H77 0.9500 . ?
C8 H8 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.410(10) . ?
C34 H34 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.408(10) . ?
C52 H52 0.9500 . ?

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 89.97(18) . . ?
N4 Cu1 N1 90.15(18) . . ?
N4 Cu1 N2 178.5(2) . . ?
N3 Cu1 N1 178.00(19) . . ?
N2 Cu1 N3 89.76(19) . . ?
N2 Cu1 N1 90.07(19) . . ?
C19 N4 Cu1 126.7(3) . . ?
C19 N4 C16 105.2(4) . . ?
C16 N4 Cu1 127.6(4) . . ?
C11 N3 Cu1 126.1(4) . . ?
C11 N3 C14 106.7(4) . . ?
C14 N3 Cu1 127.1(4) . . ?
C1 N1 Cu1 126.5(4) . . ?
C4 N1 Cu1 126.4(4) . . ?
C4 N1 C1 107.1(5) . . ?
C61 C12 C11 128.0(5) . . ?
C13 C12 C11 106.4(5) . . ?
C13 C12 C61 125.5(5) . . ?
N3 C11 C12 109.9(5) . . ?
N3 C11 C10 126.7(5) . . ?
C10 C11 C12 123.4(5) . . ?
C9 N2 Cu1 126.8(4) . . ?
C6 N2 Cu1 127.7(4) . . ?
C6 N2 C9 105.5(5) . . ?
C62 C61 C12 174.8(6) . . ?
C33 C32 C31 121.5(5) . . ?
C33 C32 C37 120.6(5) . . ?
C37 C32 C31 117.9(5) . . ?
C83 C88 H88 120.3 . . ?
C83 C88 C87 119.5(5) . . ?
C87 C88 H88 120.3 . . ?
C44 C43 C42 118.9(6) . . ?
C48 C43 C42 121.4(6) . . ?
C48 C43 C44 119.7(6) . . ?
C12 C13 C14 108.1(5) . . ?
C12 C13 C69 120.6(5) . . ?
C14 C13 C69 131.3(5) . . ?
C22 C21 C20 120.0(5) . . ?
C26 C21 C22 119.5(5) . . ?
C26 C21 C20 120.5(5) . . ?
C68 C63 C62 121.2(6) . . ?
C68 C63 C64 118.6(6) . . ?
C64 C63 C62 120.2(6) . . ?
N3 C14 C13 108.8(5) . . ?
N3 C14 C15 124.3(5) . . ?
C15 C14 C13 126.8(5) . . ?
C75 C74 C79 119.7(5) . . ?
C75 C74 C73 119.7(5) . . ?
C79 C74 C73 120.5(6) . . ?
C60 C55 C10 118.8(6) . . ?
C56 C55 C10 122.8(6) . . ?
C56 C55 C60 118.2(6) . . ?
C70 C69 C13 120.4(5) . . ?
C70 C69 C73 121.3(5) . . ?
C73 C69 C13 117.8(5) . . ?
C27 C28 C30 126.5(5) . . ?
C27 C28 C29 119.0(5) . . ?
C29 C28 C30 114.5(5) . . ?
N4 C19 C20 126.8(5) . . ?
N4 C19 C18 109.7(5) . . ?
C20 C19 C18 123.5(5) . . ?
C28 C27 C2 118.3(5) . . ?
C28 C27 C31 121.8(5) . . ?
C2 C27 C31 119.3(5) . . ?
C88 C83 C15 121.1(5) . . ?
C88 C83 C84 119.3(5) . . ?
C84 C83 C15 119.6(5) . . ?
C14 C15 C83 119.0(5) . . ?
C16 C15 C14 124.1(5) . . ?
C16 C15 C83 117.0(5) . . ?
C42 C41 C3 174.5(7) . . ?
C1 C2 C27 131.3(5) . . ?
C3 C2 C27 121.3(5) . . ?
C3 C2 C1 107.1(5) . . ?
C82 C80 C81 110.7(5) . . ?
C73 C80 C81 129.0(5) . . ?
C73 C80 C82 120.2(5) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(6) . . ?
C23 C22 H22 119.7 . . ?
C11 C10 C55 120.4(5) . . ?
C9 C10 C11 123.3(6) . . ?
C9 C10 C55 116.1(5) . . ?
N6 C30 C28 172.9(6) . . ?
C19 C20 C21 115.2(5) . . ?
C1 C20 C21 121.3(5) . . ?
C1 C20 C19 123.4(5) . . ?
C55 C60 H60 119.7 . . ?
C59 C60 C55 120.6(6) . . ?
C59 C60 H60 119.7 . . ?
C31 C38 C39 119.8(5) . . ?
C31 C38 C40 126.9(5) . . ?
C39 C38 C40 113.1(5) . . ?
C49 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C53 C54 C49 121.2(6) . . ?
N1 C1 C2 108.8(5) . . ?
N1 C1 C20 125.8(5) . . ?
C20 C1 C2 125.4(5) . . ?
C63 C68 H68 119.8 . . ?
C67 C68 C63 120.5(7) . . ?
C67 C68 H68 119.8 . . ?
N1 C4 C3 110.1(5) . . ?
N1 C4 C5 124.6(5) . . ?
C5 C4 C3 125.3(6) . . ?
C61 C62 C63 177.0(6) . . ?
N4 C16 C15 126.1(5) . . ?
N4 C16 C17 109.9(5) . . ?
C15 C16 C17 123.9(5) . . ?
N5 C29 C28 174.0(6) . . ?
C41 C42 C43 175.1(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C27 C31 C32 121.0(5) . . ?
C38 C31 C32 116.7(5) . . ?
C38 C31 C27 122.2(5) . . ?
C21 C26 H26 119.8 . . ?
C21 C26 C25 120.3(5) . . ?
C25 C26 H26 119.8 . . ?
N12 C71 C70 174.4(6) . . ?
N9 C81 C80 172.8(6) . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.3(6) . . ?
C34 C33 H33 119.4 . . ?
C32 C37 H37 121.2 . . ?
C36 C37 C32 117.6(6) . . ?
C36 C37 H37 121.2 . . ?
C16 C17 H17 125.9 . . ?
C18 C17 C16 108.1(5) . . ?
C18 C17 H17 125.9 . . ?
C83 C84 H84 119.4 . . ?
C83 C84 C85 121.2(5) . . ?
C85 C84 H84 119.4 . . ?
N2 C9 C8 109.4(5) . . ?
C10 C9 N2 126.9(6) . . ?
C10 C9 C8 123.6(6) . . ?
N10 C82 C80 175.6(6) . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(6) . . ?
C45 C44 H44 120.2 . . ?
C69 C70 C71 127.4(5) . . ?
C69 C70 C72 118.9(5) . . ?
C72 C70 C71 113.6(5) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.1(6) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C77 C76 C75 119.2(6) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 C74 121.3(6) . . ?
C76 C75 H75 119.4 . . ?
C19 C18 H18 126.4 . . ?
C17 C18 C19 107.1(5) . . ?
C17 C18 H18 126.4 . . ?
C54 C49 C5 120.9(6) . . ?
C50 C49 C54 120.2(6) . . ?
C50 C49 C5 118.7(6) . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(6) . . ?
C25 C24 H24 120.3 . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.6(6) . . ?
C65 C64 H64 120.2 . . ?
C74 C79 H79 120.2 . . ?
C74 C79 C78 119.6(6) . . ?
C78 C79 H79 120.2 . . ?
C69 C73 C74 119.7(5) . . ?
C80 C73 C74 119.2(5) . . ?
C80 C73 C69 121.1(5) . . ?
N11 C72 C70 176.6(7) . . ?
C84 C85 H85 120.5 . . ?
C86 C85 C84 118.9(5) . . ?
C86 C85 H85 120.5 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(7) . . ?
C66 C65 H65 120.1 . . ?
C2 C3 C41 124.1(5) . . ?
C2 C3 C4 106.8(5) . . ?
C4 C3 C41 129.1(5) . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0(6) . . ?
C58 C59 H59 120.0 . . ?
N2 C6 C5 126.1(6) . . ?
N2 C6 C7 110.4(5) . . ?
C5 C6 C7 123.4(6) . . ?
N8 C39 C38 175.8(7) . . ?
C88 C87 H87 119.7 . . ?
C86 C87 C88 120.6(6) . . ?
C86 C87 H87 119.7 . . ?
C43 C48 H48 119.9 . . ?
C43 C48 C47 120.3(6) . . ?
C47 C48 H48 119.9 . . ?
C46 C47 C48 120.5(7) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C68 C67 H67 119.9 . . ?
C66 C67 C68 120.2(6) . . ?
C66 C67 H67 119.9 . . ?
C37 C36 H36 119.1 . . ?
C37 C36 C35 121.7(6) . . ?
C35 C36 H36 119.1 . . ?
C65 C66 H66 119.4 . . ?
C67 C66 C65 121.2(6) . . ?
C67 C66 H66 119.4 . . ?
C59 C58 H58 119.7 . . ?
C57 C58 C59 120.5(7) . . ?
C57 C58 H58 119.7 . . ?
C85 C86 H86 119.8 . . ?
C87 C86 C85 120.4(6) . . ?
C87 C86 H86 119.8 . . ?
C4 C5 C49 119.2(5) . . ?
C6 C5 C4 125.1(6) . . ?
C6 C5 C49 115.7(5) . . ?
C26 C25 C24 119.9(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
N7 C40 C38 172.5(7) . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.3(6) . . ?
C34 C35 H35 119.9 . . ?
C55 C56 H56 119.4 . . ?
C55 C56 C57 121.3(6) . . ?
C57 C56 H56 119.4 . . ?
C79 C78 H78 120.4 . . ?
C79 C78 C77 119.1(6) . . ?
C77 C78 H78 120.4 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(6) . . ?
C51 C50 H50 120.4 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.9(7) . . ?
C46 C45 H45 119.6 . . ?
C6 C7 H7 126.4 . . ?
C8 C7 C6 107.2(6) . . ?
C8 C7 H7 126.4 . . ?
C58 C57 C56 119.3(7) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C76 C77 C78 121.0(6) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C9 C8 H8 126.2 . . ?
C7 C8 C9 107.5(6) . . ?
C7 C8 H8 126.2 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.7(7) . . ?
C52 C51 H51 120.2 . . ?
C33 C34 C35 118.5(7) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C54 C53 H53 120.2 . . ?
C54 C53 C52 119.7(7) . . ?
C52 C53 H53 120.2 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 119.9(7) . . ?
C53 C52 H52 120.0 . . ?

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 C19 C20 9.7(8) . . . . ?
Cu1 N4 C19 C18 -172.4(4) . . . . ?
Cu1 N4 C16 C15 -10.2(8) . . . . ?
Cu1 N4 C16 C17 172.4(4) . . . . ?
Cu1 N3 C11 C12 -174.7(3) . . . . ?
Cu1 N3 C11 C10 4.0(8) . . . . ?
Cu1 N3 C14 C13 174.1(3) . . . . ?
Cu1 N3 C14 C15 -8.9(7) . . . . ?
Cu1 N1 C1 C2 -178.1(4) . . . . ?
Cu1 N1 C1 C20 5.5(8) . . . . ?
Cu1 N1 C4 C3 -179.9(4) . . . . ?
Cu1 N1 C4 C5 -0.2(9) . . . . ?
Cu1 N2 C9 C10 1.1(10) . . . . ?
Cu1 N2 C9 C8 -178.5(4) . . . . ?
Cu1 N2 C6 C5 1.5(10) . . . . ?
Cu1 N2 C6 C7 179.5(5) . . . . ?
N4 C19 C20 C21 176.5(5) . . . . ?
N4 C19 C20 C1 -5.8(9) . . . . ?
N4 C19 C18 C17 -0.1(7) . . . . ?
N4 C16 C17 C18 -0.3(7) . . . . ?
N3 C11 C10 C55 167.4(5) . . . . ?
N3 C11 C10 C9 -7.0(10) . . . . ?
N3 C14 C15 C83 -172.3(5) . . . . ?
N3 C14 C15 C16 6.3(8) . . . . ?
N1 C4 C3 C41 177.7(6) . . . . ?
N1 C4 C3 C2 -3.4(7) . . . . ?
N1 C4 C5 C49 -176.1(6) . . . . ?
N1 C4 C5 C6 1.9(10) . . . . ?
C12 C11 C10 C55 -13.9(9) . . . . ?
C12 C11 C10 C9 171.6(6) . . . . ?
C12 C13 C14 N3 2.5(6) . . . . ?
C12 C13 C14 C15 -174.5(5) . . . . ?
C12 C13 C69 C70 -114.5(6) . . . . ?
C12 C13 C69 C73 57.8(7) . . . . ?
C11 N3 C14 C13 -2.8(6) . . . . ?
C11 N3 C14 C15 174.2(5) . . . . ?
C11 C12 C13 C14 -1.1(6) . . . . ?
C11 C12 C13 C69 176.7(5) . . . . ?
C11 C10 C9 N2 4.3(10) . . . . ?
C11 C10 C9 C8 -176.2(6) . . . . ?
N2 C9 C8 C7 -1.6(8) . . . . ?
N2 C6 C5 C4 -2.7(11) . . . . ?
N2 C6 C5 C49 175.4(6) . . . . ?
N2 C6 C7 C8 -1.3(8) . . . . ?
C61 C12 C11 N3 176.8(5) . . . . ?
C61 C12 C11 C10 -2.1(9) . . . . ?
C61 C12 C13 C14 -178.6(5) . . . . ?
C61 C12 C13 C69 -0.8(8) . . . . ?
C32 C33 C34 C35 0.5(9) . . . . ?
C32 C37 C36 C35 -0.9(9) . . . . ?
C88 C83 C15 C14 -110.9(6) . . . . ?
C88 C83 C15 C16 70.4(7) . . . . ?
C88 C83 C84 C85 1.9(9) . . . . ?
C88 C87 C86 C85 -0.3(11) . . . . ?
C43 C44 C45 C46 -1.8(10) . . . . ?
C43 C48 C47 C46 -2.8(9) . . . . ?
C13 C12 C11 N3 -0.7(6) . . . . ?
C13 C12 C11 C10 -179.5(5) . . . . ?
C13 C14 C15 C83 4.2(8) . . . . ?
C13 C14 C15 C16 -177.2(5) . . . . ?
C13 C69 C70 C71 -175.5(6) . . . . ?
C13 C69 C70 C72 4.9(9) . . . . ?
C13 C69 C73 C74 -152.3(5) . . . . ?
C13 C69 C73 C80 24.5(8) . . . . ?
C21 C22 C23 C24 -0.6(8) . . . . ?
C21 C20 C1 N1 175.4(5) . . . . ?
C21 C20 C1 C2 -0.5(9) . . . . ?
C21 C26 C25 C24 1.7(9) . . . . ?
C63 C68 C67 C66 -0.7(11) . . . . ?
C63 C64 C65 C66 0.5(9) . . . . ?
C14 N3 C11 C12 2.2(6) . . . . ?
C14 N3 C11 C10 -179.0(5) . . . . ?
C14 C13 C69 C70 62.7(9) . . . . ?
C14 C13 C69 C73 -125.0(6) . . . . ?
C14 C15 C16 N4 3.6(9) . . . . ?
C14 C15 C16 C17 -179.4(5) . . . . ?
C74 C79 C78 C77 -1.6(10) . . . . ?
C55 C10 C9 N2 -170.4(6) . . . . ?
C55 C10 C9 C8 9.1(9) . . . . ?
C55 C60 C59 C58 1.7(9) . . . . ?
C55 C56 C57 C58 2.2(9) . . . . ?
C69 C13 C14 N3 -175.0(5) . . . . ?
C69 C13 C14 C15 8.1(9) . . . . ?
C28 C27 C2 C1 -68.5(8) . . . . ?
C28 C27 C2 C3 104.4(7) . . . . ?
C28 C27 C31 C32 -14.8(8) . . . . ?
C28 C27 C31 C38 168.4(5) . . . . ?
C19 N4 C16 C15 177.6(5) . . . . ?
C19 N4 C16 C17 0.2(6) . . . . ?
C19 C20 C1 N1 -2.3(9) . . . . ?
C19 C20 C1 C2 -178.1(5) . . . . ?
C27 C2 C1 N1 171.9(6) . . . . ?
C27 C2 C1 C20 -11.7(10) . . . . ?
C27 C2 C3 C41 7.6(9) . . . . ?
C27 C2 C3 C4 -171.4(5) . . . . ?
C83 C88 C87 C86 2.2(10) . . . . ?
C83 C15 C16 N4 -177.7(5) . . . . ?
C83 C15 C16 C17 -0.7(8) . . . . ?
C83 C84 C85 C86 0.1(9) . . . . ?
C15 C83 C84 C85 -177.4(5) . . . . ?
C15 C16 C17 C18 -177.7(6) . . . . ?
C2 C27 C31 C32 156.3(5) . . . . ?
C2 C27 C31 C38 -20.4(8) . . . . ?
C22 C21 C20 C19 -79.4(7) . . . . ?
C22 C21 C20 C1 102.8(6) . . . . ?
C22 C21 C26 C25 -0.9(8) . . . . ?
C22 C23 C24 C25 1.3(8) . . . . ?
C10 C55 C60 C59 -176.9(5) . . . . ?
C10 C55 C56 C57 174.8(5) . . . . ?
C10 C9 C8 C7 178.8(6) . . . . ?
C30 C28 C27 C2 174.5(5) . . . . ?
C30 C28 C27 C31 -14.3(9) . . . . ?
C20 C21 C22 C23 178.9(5) . . . . ?
C20 C21 C26 C25 -179.5(5) . . . . ?
C20 C19 C18 C17 177.9(6) . . . . ?
C60 C55 C10 C11 -70.1(8) . . . . ?
C60 C55 C10 C9 104.8(7) . . . . ?
C60 C55 C56 C57 -1.3(9) . . . . ?
C60 C59 C58 C57 -0.9(10) . . . . ?
C54 C49 C5 C4 88.1(7) . . . . ?
C54 C49 C5 C6 -90.2(8) . . . . ?
C54 C49 C50 C51 -0.3(9) . . . . ?
C54 C53 C52 C51 -1.9(11) . . . . ?
C1 N1 C4 C3 2.3(7) . . . . ?
C1 N1 C4 C5 -178.0(6) . . . . ?
C1 C2 C3 C41 -177.9(6) . . . . ?
C1 C2 C3 C4 3.1(7) . . . . ?
C68 C63 C64 C65 -1.8(9) . . . . ?
C68 C67 C66 C65 -0.7(11) . . . . ?
C4 N1 C1 C2 -0.3(6) . . . . ?
C4 N1 C1 C20 -176.7(6) . . . . ?
C62 C63 C68 C67 -178.5(6) . . . . ?
C62 C63 C64 C65 178.5(5) . . . . ?
C16 N4 C19 C20 -178.0(5) . . . . ?
C16 N4 C19 C18 -0.1(6) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C29 C28 C27 C2 -4.2(8) . . . . ?
C29 C28 C27 C31 167.0(5) . . . . ?
C42 C43 C44 C45 -179.8(6) . . . . ?
C42 C43 C48 C47 -178.0(6) . . . . ?
C23 C24 C25 C26 -1.8(9) . . . . ?
C31 C32 C33 C34 179.6(5) . . . . ?
C31 C32 C37 C36 -179.4(5) . . . . ?
C31 C27 C2 C1 120.0(7) . . . . ?
C31 C27 C2 C3 -67.0(7) . . . . ?
C26 C21 C22 C23 0.4(8) . . . . ?
C26 C21 C20 C19 99.1(6) . . . . ?
C26 C21 C20 C1 -78.7(7) . . . . ?
C81 C80 C73 C74 179.9(6) . . . . ?
C81 C80 C73 C69 3.1(10) . . . . ?
C33 C32 C31 C27 120.3(6) . . . . ?
C33 C32 C31 C38 -62.7(7) . . . . ?
C33 C32 C37 C36 0.5(8) . . . . ?
C37 C32 C31 C27 -59.8(7) . . . . ?
C37 C32 C31 C38 117.2(6) . . . . ?
C37 C32 C33 C34 -0.3(9) . . . . ?
C37 C36 C35 C34 1.2(10) . . . . ?
C84 C83 C15 C14 68.4(7) . . . . ?
C84 C83 C15 C16 -110.3(6) . . . . ?
C84 C85 C86 C87 -0.9(10) . . . . ?
C9 N2 C6 C5 -177.7(6) . . . . ?
C9 N2 C6 C7 0.3(7) . . . . ?
C82 C80 C73 C74 3.8(9) . . . . ?
C82 C80 C73 C69 -173.0(5) . . . . ?
C44 C43 C48 C47 1.1(9) . . . . ?
C70 C69 C73 C74 19.9(9) . . . . ?
C70 C69 C73 C80 -163.3(6) . . . . ?
C75 C74 C79 C78 0.5(9) . . . . ?
C75 C74 C73 C69 54.4(8) . . . . ?
C75 C74 C73 C80 -122.4(6) . . . . ?
C75 C76 C77 C78 -1.6(10) . . . . ?
C18 C19 C20 C21 -1.2(8) . . . . ?
C18 C19 C20 C1 176.5(6) . . . . ?
C49 C54 C53 C52 0.4(10) . . . . ?
C49 C50 C51 C52 -1.3(10) . . . . ?
C64 C63 C68 C67 1.9(10) . . . . ?
C64 C65 C66 C67 0.8(10) . . . . ?
C79 C74 C75 C76 0.1(8) . . . . ?
C79 C74 C73 C69 -124.4(6) . . . . ?
C79 C74 C73 C80 58.8(8) . . . . ?
C79 C78 C77 C76 2.2(10) . . . . ?
C73 C74 C75 C76 -178.7(5) . . . . ?
C73 C74 C79 C78 179.3(6) . . . . ?
C73 C69 C70 C71 12.5(10) . . . . ?
C73 C69 C70 C72 -167.1(5) . . . . ?
C3 C2 C1 N1 -1.8(7) . . . . ?
C3 C2 C1 C20 174.6(5) . . . . ?
C3 C4 C5 C49 3.6(10) . . . . ?
C3 C4 C5 C6 -178.3(6) . . . . ?
C59 C58 C57 C56 -1.1(10) . . . . ?
C6 N2 C9 C10 -179.7(6) . . . . ?
C6 N2 C9 C8 0.7(7) . . . . ?
C6 C7 C8 C9 1.7(8) . . . . ?
C39 C38 C31 C32 -7.6(8) . . . . ?
C39 C38 C31 C27 169.3(5) . . . . ?
C87 C88 C83 C15 176.3(5) . . . . ?
C87 C88 C83 C84 -3.0(9) . . . . ?
C48 C43 C44 C45 1.2(9) . . . . ?
C47 C46 C45 C44 0.1(10) . . . . ?
C36 C35 C34 C33 -1.0(9) . . . . ?
C5 C4 C3 C41 -2.1(11) . . . . ?
C5 C4 C3 C2 176.8(6) . . . . ?
C5 C49 C50 C51 -175.9(6) . . . . ?
C5 C6 C7 C8 176.7(6) . . . . ?
C40 C38 C31 C32 177.3(6) . . . . ?
C40 C38 C31 C27 -5.8(9) . . . . ?
C56 C55 C10 C11 113.8(7) . . . . ?
C56 C55 C10 C9 -71.3(8) . . . . ?
C56 C55 C60 C59 -0.7(8) . . . . ?
C50 C49 C5 C4 -96.4(7) . . . . ?
C50 C49 C5 C6 85.4(7) . . . . ?
C50 C51 C52 C53 2.4(11) . . . . ?
C45 C46 C47 C48 2.1(10) . . . . ?
C7 C6 C5 C4 179.6(6) . . . . ?
C7 C6 C5 C49 -2.3(9) . . . . ?
C77 C76 C75 C74 0.4(9) . . . . ?
C53 C54 C49 C5 176.2(6) . . . . ?
C53 C54 C49 C50 0.7(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 248 electrons were 
found in a volume of 1068Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[CH2Cl2] per Unit Cell 
which account for 252 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 -0.397 0.105 -0.058 1050.9 248.4 '6 CH2Cl2'
2 0.000 0.500 0.000 17.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_ms_rj_cu_tcbd_2_1887 
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The overall quality of the data was poor due to the highly sensitive 
nature of the crystal. Crystals diffracted extremely weakly and disintegrated 
during the data collection. Multiple attempts were made to grow better 
diffracting crystals. This resulted in weak diffraction and high Rint value.
;
_vrf_PLAT020_ms_rj_cu_tcbd_2_1887 
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.276 Report
RESPONSE: The overall quality of the data was poor due to the highly sensitive 
nature of the crystal. Crystals diffracted extremely weakly and disintegrated 
during the data collection. Multiple attempts were made to grow better 
diffracting crystals. This resulted in weak diffraction and high Rint value.
;
# end Validation Reply Form
