# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_CuPc11@273K
_database_code_depnum_ccdc_archive 'CCDC 2293139'
loop_
_audit_author_name
_audit_author_address
'Yoji Horii'
;Nara Womens University
Japan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

_vrf_PLAT220_CuPc11@273K         
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       7.6 Ratio
RESPONSE: This alert originates from heavy disorder on alkyl chains. 
;
_vrf_PLAT230_CuPc11@273K         
;
PROBLEM: Hirshfeld Test Diff for    C58      --C59      .       10.6 s.u.
RESPONSE: This alert originates from heavy disorder on alkyl chains. 
;
_vrf_PLAT241_CuPc11@273K         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C86 Check
RESPONSE: This alert originates from heavy disorder on alkyl chains. 
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H116 Cu N4 O8'
_chemical_formula_weight         1469.42

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

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

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

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

_cell_length_a                   9.6256(4)
_cell_length_b                   17.1012(5)
_cell_length_c                   25.3585(8)
_cell_angle_alpha                86.855(2)
_cell_angle_beta                 84.389(3)
_cell_angle_gamma                80.138(3)
_cell_volume                     4089.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273

_cell_measurement_reflns_used    18041

_cell_measurement_theta_min      2.3730

_cell_measurement_theta_max      31.9890


_exptl_crystal_description       plate

_exptl_crystal_colour            red

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             1578
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?

_exptl_crystal_size_mid          ?

_exptl_crystal_size_min          ?

_exptl_absorpt_coefficient_mu    0.325
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.40583

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            45029
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.980
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18709
_reflns_number_gt                11714
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1082P)²+0.4157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18709
_refine_ls_number_parameters     963
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2044
_refine_ls_wR_factor_gt          0.1748
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.76281(3) 0.42719(2) 0.48883(2) 0.03829(12) Uani 1 1 d . . . . .
N1 N 0.8679(2) 0.36253(12) 0.43036(8) 0.0403(5) Uani 1 1 d . . . . .
C1 C 0.8667(3) 0.28377(15) 0.42218(10) 0.0425(6) Uani 1 1 d . . . . .
C2 C 0.9373(3) 0.26248(16) 0.37138(11) 0.0498(7) Uani 1 1 d . . . . .
H2 H 0.949288 0.212853 0.356698 0.060 Uiso 1 1 calc R U . . .
C3 C 0.9835(3) 0.32804(16) 0.34864(11) 0.0496(7) Uani 1 1 d . . . . .
H3 H 1.032291 0.332195 0.315368 0.059 Uiso 1 1 calc R U . . .
C4 C 0.9422(3) 0.38997(15) 0.38601(10) 0.0404(6) Uani 1 1 d . . . . .
N2 N 0.8470(2) 0.52104(12) 0.45963(8) 0.0387(5) Uani 1 1 d . . . . .
C5 C 0.9475(3) 0.52260(15) 0.41738(10) 0.0409(6) Uani 1 1 d . . . . .
C6 C 1.0020(3) 0.59619(16) 0.41550(11) 0.0458(6) Uani 1 1 d . . . . .
H6 H 1.071715 0.611256 0.390916 0.055 Uiso 1 1 calc R U . . .
C7 C 0.9335(3) 0.63891(16) 0.45581(11) 0.0475(7) Uani 1 1 d . . . . .
H7 H 0.949250 0.688295 0.465141 0.057 Uiso 1 1 calc R U . . .
C8 C 0.8309(3) 0.59399(15) 0.48201(10) 0.0411(6) Uani 1 1 d . . . . .
N3 N 0.6452(2) 0.49390(12) 0.54369(8) 0.0390(5) Uani 1 1 d . . . . .
C9 C 0.6300(3) 0.57555(15) 0.54646(10) 0.0406(6) Uani 1 1 d . . . . .
C10 C 0.5124(3) 0.60318(16) 0.58359(11) 0.0475(7) Uani 1 1 d . . . . .
H10 H 0.476966 0.655779 0.591314 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4629(3) 0.53891(16) 0.60509(11) 0.0470(7) Uani 1 1 d . . . . .
H11 H 0.387552 0.538774 0.631006 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5460(3) 0.47097(15) 0.58122(10) 0.0415(6) Uani 1 1 d . . . . .
N4 N 0.6914(2) 0.33133(12) 0.52147(8) 0.0408(5) Uani 1 1 d . . . . .
C13 C 0.6055(3) 0.32701(15) 0.56797(10) 0.0418(6) Uani 1 1 d . . . . .
C14 C 0.5951(3) 0.24509(16) 0.58169(11) 0.0494(7) Uani 1 1 d . . . . .
H14 H 0.545653 0.226379 0.611772 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6695(3) 0.20087(16) 0.54324(11) 0.0492(7) Uani 1 1 d . . . . .
H15 H 0.681156 0.145925 0.541532 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7278(3) 0.25450(15) 0.50519(10) 0.0420(6) Uani 1 1 d . . . . .
C17 C 0.9837(3) 0.46418(15) 0.37990(10) 0.0416(6) Uani 1 1 d . . . . .
C18 C 0.7235(3) 0.62258(15) 0.52062(10) 0.0421(6) Uani 1 1 d . . . . .
C19 C 0.5339(3) 0.39180(16) 0.59580(10) 0.0421(6) Uani 1 1 d . . . . .
C20 C 0.8065(3) 0.23180(15) 0.45793(10) 0.0417(6) Uani 1 1 d . . . . .
C21 C 1.0681(3) 0.48074(15) 0.32888(10) 0.0427(6) Uani 1 1 d . . . . .
C22 C 1.2131(3) 0.46879(18) 0.32464(11) 0.0536(7) Uani 1 1 d . . . . .
H22 H 1.261258 0.454583 0.354693 0.064 Uiso 1 1 calc R U . . .
C23 C 1.2882(3) 0.4777(2) 0.27615(12) 0.0582(8) Uani 1 1 d . . . . .
H23 H 1.386599 0.467909 0.273672 0.070 Uiso 1 1 calc R U . . .
C24 C 1.2190(3) 0.50086(18) 0.23117(11) 0.0529(7) Uani 1 1 d . . . . .
C25 C 1.0749(4) 0.5129(2) 0.23539(12) 0.0675(9) Uani 1 1 d . . . . .
H25 H 1.026858 0.527743 0.205384 0.081 Uiso 1 1 calc R U . . .
C26 C 0.9994(4) 0.5033(2) 0.28394(12) 0.0633(9) Uani 1 1 d . . . . .
H26 H 0.900982 0.512235 0.286255 0.076 Uiso 1 1 calc R U . . .
C27 C 0.7072(3) 0.70785(15) 0.53502(10) 0.0419(6) Uani 1 1 d . . . . .
C28 C 0.6833(3) 0.76940(16) 0.49719(11) 0.0511(7) Uani 1 1 d . . . . .
H28 H 0.678725 0.757692 0.462079 0.061 Uiso 1 1 calc R U . . .
C29 C 0.6662(3) 0.84772(16) 0.51097(12) 0.0525(7) Uani 1 1 d . . . . .
H29 H 0.650799 0.888262 0.485160 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6719(3) 0.86594(16) 0.56308(11) 0.0470(7) Uani 1 1 d . . . . .
C31 C 0.6972(3) 0.80531(17) 0.60091(12) 0.0540(7) Uani 1 1 d . . . . .
H31 H 0.702494 0.817202 0.635937 0.065 Uiso 1 1 calc R U . . .
C32 C 0.7147(3) 0.72710(17) 0.58699(11) 0.0518(7) Uani 1 1 d . . . . .
H32 H 0.731791 0.686736 0.612812 0.062 Uiso 1 1 calc R U . . .
C33 C 0.4451(3) 0.37613(16) 0.64585(10) 0.0448(6) Uani 1 1 d . . . . .
C34 C 0.3251(3) 0.3424(2) 0.64672(12) 0.0573(8) Uani 1 1 d . . . . .
H34 H 0.293337 0.330710 0.615045 0.069 Uiso 1 1 calc R U . . .
C35 C 0.2515(4) 0.3257(2) 0.69435(13) 0.0662(9) Uani 1 1 d . . . . .
H35 H 0.171336 0.302010 0.694388 0.079 Uiso 1 1 calc R U . . .
C36 C 0.2948(3) 0.3434(2) 0.74177(11) 0.0557(8) Uani 1 1 d . . . . .
C37 C 0.4127(4) 0.3779(2) 0.74144(12) 0.0688(10) Uani 1 1 d . . . . .
H37 H 0.442846 0.390909 0.773091 0.083 Uiso 1 1 calc R U . . .
C38 C 0.4870(4) 0.3934(2) 0.69352(12) 0.0675(9) Uani 1 1 d . . . . .
H38 H 0.568038 0.416196 0.693619 0.081 Uiso 1 1 calc R U . . .
C39 C 0.8250(3) 0.14643(15) 0.44327(11) 0.0445(6) Uani 1 1 d . . . . .
C40 C 0.7169(3) 0.11722(18) 0.42400(13) 0.0595(8) Uani 1 1 d . . . . .
H40 H 0.629768 0.149888 0.421517 0.071 Uiso 1 1 calc R U . . .
C41 C 0.7357(4) 0.03991(19) 0.40825(14) 0.0628(9) Uani 1 1 d . . . . .
H41 H 0.660815 0.020696 0.395737 0.075 Uiso 1 1 calc R U . . .
C42 C 0.8641(3) -0.00893(16) 0.41090(11) 0.0464(7) Uani 1 1 d . . . . .
C43 C 0.9722(3) 0.01894(17) 0.43095(12) 0.0544(7) Uani 1 1 d . . . . .
H43 H 1.058759 -0.014123 0.433731 0.065 Uiso 1 1 calc R U . . .
C44 C 0.9528(3) 0.09656(17) 0.44715(12) 0.0544(7) Uani 1 1 d . . . . .
H44 H 1.026674 0.115191 0.460779 0.065 Uiso 1 1 calc R U . . .
C45 C 1.3068(4) 0.5111(2) 0.18051(13) 0.0671(9) Uani 1 1 d . . . . .
O1 O 1.4319(3) 0.5079(2) 0.17653(10) 0.1022(10) Uani 1 1 d . . . . .
O2 O 1.2298(3) 0.52464(18) 0.13873(9) 0.0825(8) Uani 1 1 d . . . . .
C46 C 1.3092(4) 0.5332(3) 0.08776(13) 0.0906(13) Uani 1 1 d . . . . .
H46 H 1.375795 0.484828 0.080417 0.109 Uiso 1 1 calc R U . . .
H46A H 1.361999 0.576585 0.088067 0.109 Uiso 1 1 calc R U . . .
C47 C 1.2098(5) 0.5491(3) 0.04698(14) 0.0921(13) Uani 1 1 d . . . . .
H47 H 1.147266 0.599039 0.053727 0.111 Uiso 1 1 calc R U . . .
H47A H 1.152146 0.507539 0.049161 0.111 Uiso 1 1 calc R U . . .
C48 C 1.2842(5) 0.5533(3) -0.00903(13) 0.0925(14) Uani 1 1 d . . . . .
H48 H 1.344629 0.593494 -0.010667 0.111 Uiso 1 1 calc R U . . .
H48A H 1.344249 0.502723 -0.016065 0.111 Uiso 1 1 calc R U . . .
C49 C 1.1832(5) 0.5727(3) -0.05188(15) 0.0996(15) Uani 1 1 d . . . . .
H49 H 1.122925 0.532475 -0.050205 0.120 Uiso 1 1 calc R U . . .
H49A H 1.122994 0.623218 -0.044706 0.120 Uiso 1 1 calc R U . . .
C50 C 1.2554(5) 0.5773(3) -0.10736(14) 0.0978(14) Uani 1 1 d . . . . .
H50 H 1.317408 0.616636 -0.109054 0.117 Uiso 1 1 calc R U . . .
H50A H 1.313558 0.526325 -0.115141 0.117 Uiso 1 1 calc R U . . .
C51 C 1.1521(6) 0.5986(4) -0.14879(17) 0.1148(17) Uani 1 1 d . . . . .
H51 H 1.089071 0.559744 -0.146372 0.138 Uiso 1 1 calc R U . . .
H51A H 1.095064 0.649854 -0.141047 0.138 Uiso 1 1 calc R U . . .
C52 C 1.2199(6) 0.6024(4) -0.20461(17) 0.1162(17) Uani 1 1 d . . . . .
H52 H 1.146037 0.609159 -0.228711 0.139 Uiso 1 1 calc R U . . .
H52A H 1.280513 0.551959 -0.211672 0.139 Uiso 1 1 calc R U . . .
C53 C 1.3083(6) 0.6693(4) -0.21686(18) 0.1145(17) Uani 1 1 d . . . . .
H53 H 1.253466 0.718362 -0.203588 0.137 Uiso 1 1 calc R U . . .
H53A H 1.392318 0.657045 -0.197739 0.137 Uiso 1 1 calc R U . . .
C54 C 1.3523(6) 0.6821(4) -0.27340(19) 0.1222(18) Uani 1 1 d . . . . .
H54 H 1.397932 0.631451 -0.287278 0.147 Uiso 1 1 calc R U . . .
H54A H 1.267670 0.699121 -0.291705 0.147 Uiso 1 1 calc R U . . .
C55 C 1.4482(10) 0.7399(6) -0.2870(3) 0.182(3) Uani 1 1 d . . . . .
H55 H 1.538369 0.716799 -0.274123 0.218 Uiso 1 1 calc R U . . .
H55A H 1.463497 0.742835 -0.325400 0.218 Uiso 1 1 calc R U . . .
C56 C 1.4185(10) 0.8161(5) -0.2710(4) 0.209(4) Uani 1 1 d . . . . .
H56 H 1.335323 0.843221 -0.286349 0.313 Uiso 1 1 calc R U . . .
H56A H 1.496960 0.842740 -0.282335 0.313 Uiso 1 1 calc R U . . .
H56B H 1.402317 0.816049 -0.233047 0.313 Uiso 1 1 calc R U . . .
C57 C 0.6508(3) 0.95157(17) 0.57639(13) 0.0559(8) Uani 1 1 d . . . . .
O3 O 0.6525(3) 1.00495(13) 0.54436(10) 0.0833(8) Uani 1 1 d . . . . .
O4 O 0.6254(3) 0.96161(12) 0.62800(9) 0.0735(7) Uani 1 1 d . . . . .
C58 C 0.5936(5) 1.0436(2) 0.64473(16) 0.0871(12) Uani 1 1 d . . . . .
H58 H 0.530482 1.075772 0.621451 0.105 Uiso 1 1 calc R U . . .
H58A H 0.679889 1.065953 0.643747 0.105 Uiso 1 1 calc R U . . .
C59 C 0.5233(7) 1.0414(3) 0.70107(19) 0.125(2) Uani 1 1 d . . . . .
H59 H 0.446649 1.011016 0.702173 0.150 Uiso 1 1 calc R U . . .
H59A H 0.591865 1.014172 0.724311 0.150 Uiso 1 1 calc R U . . .
C60 C 0.4678(8) 1.1190(3) 0.7208(2) 0.143(2) Uani 1 1 d . . . . .
H60 H 0.392663 1.144477 0.699689 0.171 Uiso 1 1 calc R U . . .
H60A H 0.542229 1.151196 0.716817 0.171 Uiso 1 1 calc R U . . .
C61 C 0.4069(10) 1.1154(6) 0.7821(3) 0.189(3) Uani 1 1 d . . . . .
H61 H 0.482503 1.090554 0.803184 0.227 Uiso 1 1 calc R U . . .
H61A H 0.375667 1.169092 0.793858 0.227 Uiso 1 1 calc R U . . .
C62 C 0.2858(12) 1.0701(7) 0.7916(4) 0.214(4) Uani 1 1 d . . . . .
H62 H 0.320503 1.013660 0.788491 0.256 Uiso 1 1 calc R U . . .
H62A H 0.218819 1.086556 0.765282 0.256 Uiso 1 1 calc R U . . .
C63 C 0.2086(12) 1.0872(7) 0.8504(4) 0.239(5) Uani 1 1 d . . . . .
H63 H 0.174445 1.143882 0.851919 0.286 Uiso 1 1 calc R U . . .
H63A H 0.126079 1.061121 0.854561 0.286 Uiso 1 1 calc R U . . .
C64 C 0.2830(13) 1.0652(7) 0.8926(4) 0.227(5) Uani 1 1 d . . . . .
H64 H 0.360554 1.095043 0.890469 0.272 Uiso 1 1 calc R U . . .
H64A H 0.324274 1.009526 0.889684 0.272 Uiso 1 1 calc R U . . .
C65 C 0.2044(12) 1.0756(7) 0.9461(4) 0.219(5) Uani 1 1 d . . . . .
H65 H 0.163420 1.131299 0.949124 0.263 Uiso 1 1 calc R U . . .
H65A H 0.126726 1.045853 0.948262 0.263 Uiso 1 1 calc R U . . .
C66 C 0.2822(13) 1.0524(7) 0.9895(4) 0.241(6) Uani 1 1 d . . . . .
H66 H 0.353410 1.086495 0.988593 0.289 Uiso 1 1 calc R U . . .
H66A H 0.332523 0.999075 0.983380 0.289 Uiso 1 1 calc R U . . .
C67 C 0.2146(14) 1.0519(7) 1.0435(4) 0.241(5) Uani 1 1 d . . . . .
H67 H 0.169959 1.106050 1.050512 0.289 Uiso 1 1 calc R U . . .
H67A H 0.139108 1.020861 1.043850 0.289 Uiso 1 1 calc R U . . .
C68 C 0.2919(16) 1.0241(8) 1.0863(5) 0.310(8) Uani 1 1 d . . . . .
H68 H 0.342026 0.971518 1.079869 0.465 Uiso 1 1 calc R U . . .
H68A H 0.228518 1.023014 1.117916 0.465 Uiso 1 1 calc R U . . .
H68B H 0.358258 1.058754 1.090645 0.465 Uiso 1 1 calc R U . . .
C69 C 0.2108(4) 0.3253(2) 0.79223(14) 0.0711(10) Uani 1 1 d . . . . .
O5 O 0.1057(3) 0.2984(2) 0.79472(11) 0.1182(13) Uani 1 1 d . . . . .
O6 O 0.2648(3) 0.3446(2) 0.83471(9) 0.1013(10) Uani 1 1 d . . . . .
C70 C 0.1882(5) 0.3335(4) 0.88551(15) 0.1177(19) Uani 1 1 d . . . . .
H70 H 0.147914 0.285205 0.886163 0.141 Uiso 1 1 calc R U . . .
H70A H 0.111447 0.377760 0.891494 0.141 Uiso 1 1 calc R U . . .
C71 C 0.2841(5) 0.3283(3) 0.92708(15) 0.1018(15) Uani 1 1 d . . . . .
H71 H 0.328216 0.375446 0.924558 0.122 Uiso 1 1 calc R U . . .
H71A H 0.358361 0.282751 0.921364 0.122 Uiso 1 1 calc R U . . .
C72 C 0.2110(5) 0.3206(4) 0.98228(15) 0.1122(17) Uani 1 1 d . . . . .
H72 H 0.140546 0.367798 0.988336 0.135 Uiso 1 1 calc R U . . .
H72A H 0.161304 0.275667 0.983609 0.135 Uiso 1 1 calc R U . . .
C73 C 0.3051(6) 0.3099(4) 1.02665(17) 0.1169(18) Uani 1 1 d . . . . .
H73 H 0.351994 0.355789 1.026483 0.140 Uiso 1 1 calc R U . . .
H73A H 0.377758 0.263736 1.020201 0.140 Uiso 1 1 calc R U . . .
C74 C 0.2289(6) 0.2993(4) 1.08109(16) 0.1199(18) Uani 1 1 d . . . . .
H74 H 0.154422 0.344803 1.086751 0.144 Uiso 1 1 calc R U . . .
H74A H 0.183733 0.252755 1.081122 0.144 Uiso 1 1 calc R U . . .
C75 C 0.3168(7) 0.2904(4) 1.1266(2) 0.136(2) Uani 1 1 d . . . . .
H75 H 0.357399 0.338258 1.128154 0.164 Uiso 1 1 calc R U . . .
H75A H 0.394356 0.246666 1.120309 0.164 Uiso 1 1 calc R U . . .
C76 C 0.2373(7) 0.2752(4) 1.1806(2) 0.137(2) Uani 1 1 d . . . . .
H76 H 0.299011 0.278364 1.208198 0.164 Uiso 1 1 calc R U . . .
H76A H 0.155887 0.316946 1.185958 0.164 Uiso 1 1 calc R U . . .
C77 C 0.1878(8) 0.1968(4) 1.1867(2) 0.152(2) Uani 1 1 d D . . . .
H77 H 0.120016 0.196824 1.160802 0.182 Uiso 1 1 calc R U . . .
H77A H 0.268598 0.156513 1.176651 0.182 Uiso 1 1 calc R U . . .
C78 C 0.1232(8) 0.1704(5) 1.2376(2) 0.159(3) Uani 1 1 d D . . . .
H78 H 0.041771 0.209850 1.248330 0.191 Uiso 1 1 calc R U . . .
H78A H 0.190705 0.168115 1.263854 0.191 Uiso 1 1 calc R U . . .
C79 C 0.0762(12) 0.0907(5) 1.2377(3) 0.219(5) Uani 1 1 d D . . . .
H79 H 0.000836 0.095699 1.214405 0.262 Uiso 1 1 calc R U . . .
H79A H 0.154940 0.053504 1.222083 0.262 Uiso 1 1 calc R U . . .
C80 C 0.0304(12) 0.0580(6) 1.2839(4) 0.234(5) Uani 1 1 d D . . . .
H80 H 0.098585 0.057789 1.309201 0.351 Uiso 1 1 calc R U . . .
H80A H 0.018368 0.004442 1.278801 0.351 Uiso 1 1 calc R U . . .
H80B H -0.058490 0.088272 1.296983 0.351 Uiso 1 1 calc R U . . .
C81 C 0.8808(4) -0.09127(18) 0.39099(12) 0.0561(8) Uani 1 1 d . . . . .
O7 O 0.7855(3) -0.12054(14) 0.37765(11) 0.0827(8) Uani 1 1 d . . . . .
O8 O 1.0147(2) -0.12825(12) 0.38972(9) 0.0654(6) Uani 1 1 d . . . . .
C82 C 1.0476(4) -0.20660(19) 0.36848(15) 0.0703(10) Uani 1 1 d D . . . .
H82 H 0.963956 -0.231691 0.371853 0.084 Uiso 0.644(8) 1 calc R U P A 1
H82A H 1.120264 -0.239602 0.387503 0.084 Uiso 0.644(8) 1 calc R U P A 1
H82B H 1.084401 -0.243641 0.396124 0.084 Uiso 0.356(8) 1 calc R U P A 2
H82C H 0.960160 -0.221702 0.359799 0.084 Uiso 0.356(8) 1 calc R U P A 2
C83 C 1.1003(11) -0.1963(5) 0.3100(3) 0.092(2) Uani 0.644(8) 1 d D . P A 1
H83 H 1.020605 -0.173552 0.290275 0.111 Uiso 0.644(8) 1 calc R U P A 1
H83A H 1.166620 -0.159173 0.306763 0.111 Uiso 0.644(8) 1 calc R U P A 1
C84 C 1.1698(8) -0.2712(4) 0.2862(3) 0.107(3) Uani 0.644(8) 1 d D . P A 1
H84 H 1.233007 -0.299214 0.311100 0.128 Uiso 0.644(8) 1 calc R U P A 1
H84A H 1.097081 -0.303220 0.283280 0.128 Uiso 0.644(8) 1 calc R U P A 1
C85 C 1.2489(14) -0.2691(8) 0.2358(4) 0.180(6) Uani 0.644(8) 1 d D . P A 1
H85 H 1.340006 -0.256986 0.242864 0.216 Uiso 0.644(8) 1 calc R U P A 1
H85A H 1.266992 -0.323493 0.224461 0.216 Uiso 0.644(8) 1 calc R U P A 1
C86 C 1.2143(15) -0.2264(9) 0.1947(4) 0.279(7) Uani 1 1 d D . . . .
H86 H 1.205307 -0.171195 0.203564 0.335 Uiso 0.644(8) 1 calc R U P A 1
H86A H 1.121016 -0.235046 0.187511 0.335 Uiso 0.644(8) 1 calc R U P A 1
H86B H 1.129183 -0.244130 0.185868 0.335 Uiso 0.356(8) 1 calc R U P A 2
H86C H 1.258505 -0.268264 0.217926 0.335 Uiso 0.356(8) 1 calc R U P A 2
C87 C 1.3113(11) -0.2380(6) 0.1427(3) 0.208(4) Uani 1 1 d D . . . .
H87 H 1.384916 -0.205493 0.141398 0.249 Uiso 1 1 calc R U . . .
H87A H 1.355646 -0.293210 0.139811 0.249 Uiso 1 1 calc R U . . .
C88 C 1.2174(10) -0.2132(6) 0.0985(3) 0.187(4) Uani 1 1 d . . . . .
H88 H 1.168506 -0.159396 0.104086 0.225 Uiso 1 1 calc R U . . .
H88A H 1.146284 -0.247406 0.100341 0.225 Uiso 1 1 calc R U . . .
C89 C 1.2940(8) -0.2162(5) 0.0436(3) 0.157(3) Uani 1 1 d . . . . .
H89 H 1.364137 -0.181331 0.041728 0.189 Uiso 1 1 calc R U . . .
H89A H 1.344354 -0.269756 0.038398 0.189 Uiso 1 1 calc R U . . .
C90 C 1.2035(9) -0.1932(5) -0.0007(3) 0.177(3) Uani 1 1 d . . . . .
H90 H 1.134958 -0.228949 0.000687 0.212 Uiso 1 1 calc R U . . .
H90A H 1.151219 -0.140194 0.005082 0.212 Uiso 1 1 calc R U . . .
C91 C 1.2780(10) -0.1939(5) -0.0547(3) 0.185(3) Uani 1 1 d . . . . .
H91 H 1.326949 -0.247480 -0.061117 0.222 Uiso 1 1 calc R U . . .
H91A H 1.349161 -0.159879 -0.055734 0.222 Uiso 1 1 calc R U . . .
C92 C 1.1852(11) -0.1673(6) -0.0991(4) 0.226(5) Uani 1 1 d . . . . .
H92 H 1.127106 -0.206544 -0.103291 0.338 Uiso 1 1 calc R U . . .
H92A H 1.243470 -0.160832 -0.131442 0.338 Uiso 1 1 calc R U . . .
H92B H 1.125879 -0.117644 -0.090805 0.338 Uiso 1 1 calc R U . . .
C93 C 1.1449(19) -0.2155(13) 0.3234(5) 0.098(7) Uiso 0.356(8) 1 d D . P A 2
H93 H 1.173601 -0.271571 0.316863 0.118 Uiso 0.356(8) 1 calc R U P A 2
H93A H 1.228508 -0.194160 0.329878 0.118 Uiso 0.356(8) 1 calc R U P A 2
C94 C 1.086(2) -0.1763(11) 0.2785(6) 0.125(7) Uiso 0.356(8) 1 d D . P A 2
H94 H 1.049014 -0.122277 0.288420 0.151 Uiso 0.356(8) 1 calc R U P A 2
H94A H 1.005592 -0.200800 0.272972 0.151 Uiso 0.356(8) 1 calc R U P A 2
C95 C 1.1644(17) -0.1704(9) 0.2271(6) 0.119(6) Uiso 0.356(8) 1 d D . P A 2
H95 H 1.104281 -0.131013 0.206760 0.143 Uiso 0.356(8) 1 calc R U P A 2
H95A H 1.245083 -0.146212 0.233362 0.143 Uiso 0.356(8) 1 calc R U P A 2


_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 N3 1.985(2) . ?
Cu1 N1 1.987(2) . ?
Cu1 N4 1.993(2) . ?
Cu1 N2 1.995(2) . ?
N1 C1 1.376(3) . ?
N1 C4 1.377(3) . ?
C1 C20 1.390(4) . ?
C1 C2 1.432(4) . ?
C2 C3 1.355(4) . ?
C3 C4 1.439(4) . ?
C4 C17 1.391(4) . ?
N2 C5 1.374(3) . ?
N2 C8 1.377(3) . ?
C5 C17 1.394(4) . ?
C5 C6 1.441(4) . ?
C6 C7 1.341(4) . ?
C7 C8 1.444(4) . ?
C8 C18 1.395(4) . ?
N3 C12 1.371(3) . ?
N3 C9 1.384(3) . ?
C9 C18 1.400(4) . ?
C9 C10 1.432(4) . ?
C10 C11 1.340(4) . ?
C11 C12 1.422(4) . ?
C12 C19 1.405(4) . ?
N4 C16 1.376(3) . ?
N4 C13 1.379(3) . ?
C13 C19 1.389(4) . ?
C13 C14 1.443(4) . ?
C14 C15 1.340(4) . ?
C15 C16 1.435(4) . ?
C16 C20 1.391(4) . ?
C17 C21 1.499(4) . ?
C18 C27 1.501(3) . ?
C19 C33 1.498(4) . ?
C20 C39 1.503(3) . ?
C21 C22 1.370(4) . ?
C21 C26 1.377(4) . ?
C22 C23 1.379(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.361(5) . ?
C24 C45 1.486(4) . ?
C25 C26 1.384(4) . ?
C27 C32 1.387(4) . ?
C27 C28 1.390(4) . ?
C28 C29 1.381(4) . ?
C29 C30 1.383(4) . ?
C30 C31 1.380(4) . ?
C30 C57 1.496(4) . ?
C31 C32 1.380(4) . ?
C33 C38 1.373(4) . ?
C33 C34 1.375(4) . ?
C34 C35 1.381(4) . ?
C35 C36 1.376(4) . ?
C36 C37 1.365(5) . ?
C36 C69 1.493(4) . ?
C37 C38 1.385(4) . ?
C39 C40 1.370(4) . ?
C39 C44 1.380(4) . ?
C40 C41 1.379(4) . ?
C41 C42 1.373(4) . ?
C42 C43 1.367(4) . ?
C42 C81 1.499(4) . ?
C43 C44 1.388(4) . ?
C45 O1 1.190(4) . ?
C45 O2 1.339(4) . ?
O2 C46 1.449(4) . ?
C46 C47 1.460(6) . ?
C47 C48 1.531(5) . ?
C48 C49 1.513(6) . ?
C49 C50 1.511(5) . ?
C50 C51 1.504(6) . ?
C51 C52 1.502(6) . ?
C52 C53 1.540(7) . ?
C53 C54 1.470(6) . ?
C54 C55 1.470(8) . ?
C55 C56 1.360(9) . ?
C57 O3 1.189(4) . ?
C57 O4 1.323(4) . ?
O4 C58 1.460(4) . ?
C58 C59 1.521(6) . ?
C59 C60 1.440(6) . ?
C60 C61 1.609(9) . ?
C61 C62 1.501(11) . ?
C62 C63 1.619(11) . ?
C63 C64 1.346(12) . ?
C64 C65 1.492(11) . ?
C65 C66 1.393(13) . ?
C66 C67 1.457(13) . ?
C67 C68 1.392(14) . ?
C69 O5 1.176(4) . ?
C69 O6 1.322(4) . ?
O6 C70 1.440(4) . ?
C70 C71 1.456(6) . ?
C71 C72 1.513(5) . ?
C72 C73 1.497(7) . ?
C73 C74 1.515(6) . ?
C74 C75 1.483(7) . ?
C75 C76 1.534(7) . ?
C76 C77 1.493(8) . ?
C77 C78 1.459(7) . ?
C78 C79 1.508(9) . ?
C79 C80 1.338(8) . ?
C81 O7 1.201(4) . ?
C81 O8 1.333(4) . ?
O8 C82 1.445(3) . ?
C82 C93 1.402(14) . ?
C82 C83 1.531(8) . ?
C83 C84 1.471(9) . ?
C84 C85 1.424(10) . ?
C85 C86 1.279(10) . ?
C86 C95 1.295(12) . ?
C86 C87 1.541(9) . ?
C87 C88 1.506(12) . ?
C88 C89 1.510(9) . ?
C89 C90 1.483(10) . ?
C90 C91 1.481(9) . ?
C91 C92 1.508(11) . ?
C93 C94 1.406(14) . ?
C94 C95 1.446(14) . ?

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
N3 Cu1 N1 175.50(9) . . ?
N3 Cu1 N4 90.23(8) . . ?
N1 Cu1 N4 89.99(9) . . ?
N3 Cu1 N2 90.01(8) . . ?
N1 Cu1 N2 90.12(8) . . ?
N4 Cu1 N2 175.53(9) . . ?
C1 N1 C4 105.6(2) . . ?
C1 N1 Cu1 127.30(17) . . ?
C4 N1 Cu1 126.65(17) . . ?
N1 C1 C20 125.3(2) . . ?
N1 C1 C2 110.2(2) . . ?
C20 C1 C2 124.5(2) . . ?
C3 C2 C1 107.3(2) . . ?
C2 C3 C4 106.6(2) . . ?
N1 C4 C17 125.3(2) . . ?
N1 C4 C3 110.3(2) . . ?
C17 C4 C3 124.2(2) . . ?
C5 N2 C8 106.0(2) . . ?
C5 N2 Cu1 126.74(17) . . ?
C8 N2 Cu1 126.70(17) . . ?
N2 C5 C17 124.9(2) . . ?
N2 C5 C6 109.8(2) . . ?
C17 C5 C6 125.2(2) . . ?
C7 C6 C5 107.2(2) . . ?
C6 C7 C8 107.3(2) . . ?
N2 C8 C18 125.0(2) . . ?
N2 C8 C7 109.4(2) . . ?
C18 C8 C7 125.3(2) . . ?
C12 N3 C9 105.5(2) . . ?
C12 N3 Cu1 127.07(17) . . ?
C9 N3 Cu1 126.66(17) . . ?
N3 C9 C18 124.9(2) . . ?
N3 C9 C10 109.5(2) . . ?
C18 C9 C10 125.3(2) . . ?
C11 C10 C9 107.0(2) . . ?
C10 C11 C12 107.8(2) . . ?
N3 C12 C19 124.8(2) . . ?
N3 C12 C11 109.9(2) . . ?
C19 C12 C11 125.2(2) . . ?
C16 N4 C13 105.5(2) . . ?
C16 N4 Cu1 127.29(17) . . ?
C13 N4 Cu1 126.94(17) . . ?
N4 C13 C19 125.2(2) . . ?
N4 C13 C14 109.5(2) . . ?
C19 C13 C14 125.2(2) . . ?
C15 C14 C13 107.6(2) . . ?
C14 C15 C16 106.9(2) . . ?
N4 C16 C20 125.1(2) . . ?
N4 C16 C15 110.4(2) . . ?
C20 C16 C15 124.5(2) . . ?
C4 C17 C5 123.6(2) . . ?
C4 C17 C21 116.3(2) . . ?
C5 C17 C21 120.0(2) . . ?
C8 C18 C9 123.1(2) . . ?
C8 C18 C27 118.5(2) . . ?
C9 C18 C27 118.4(2) . . ?
C13 C19 C12 123.8(2) . . ?
C13 C19 C33 118.1(2) . . ?
C12 C19 C33 118.1(2) . . ?
C1 C20 C16 124.1(2) . . ?
C1 C20 C39 117.3(2) . . ?
C16 C20 C39 118.6(2) . . ?
C22 C21 C26 118.6(3) . . ?
C22 C21 C17 121.8(2) . . ?
C26 C21 C17 119.5(3) . . ?
C21 C22 C23 120.5(3) . . ?
C22 C23 C24 120.9(3) . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 C45 123.4(3) . . ?
C23 C24 C45 117.9(3) . . ?
C24 C25 C26 120.6(3) . . ?
C21 C26 C25 120.8(3) . . ?
C32 C27 C28 118.2(2) . . ?
C32 C27 C18 120.4(2) . . ?
C28 C27 C18 121.4(2) . . ?
C29 C28 C27 121.0(3) . . ?
C28 C29 C30 120.1(3) . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 C57 122.2(3) . . ?
C29 C30 C57 118.3(3) . . ?
C32 C31 C30 120.3(3) . . ?
C31 C32 C27 120.9(3) . . ?
C38 C33 C34 117.8(3) . . ?
C38 C33 C19 119.1(3) . . ?
C34 C33 C19 123.0(3) . . ?
C33 C34 C35 120.4(3) . . ?
C36 C35 C34 121.0(3) . . ?
C37 C36 C35 119.2(3) . . ?
C37 C36 C69 121.7(3) . . ?
C35 C36 C69 119.2(3) . . ?
C36 C37 C38 119.4(3) . . ?
C33 C38 C37 122.2(3) . . ?
C40 C39 C44 118.6(3) . . ?
C40 C39 C20 120.7(3) . . ?
C44 C39 C20 120.7(3) . . ?
C39 C40 C41 120.8(3) . . ?
C42 C41 C40 120.5(3) . . ?
C43 C42 C41 119.4(3) . . ?
C43 C42 C81 122.3(3) . . ?
C41 C42 C81 118.4(3) . . ?
C42 C43 C44 120.0(3) . . ?
C39 C44 C43 120.7(3) . . ?
O1 C45 O2 122.6(3) . . ?
O1 C45 C24 124.8(3) . . ?
O2 C45 C24 112.6(3) . . ?
C45 O2 C46 115.6(3) . . ?
O2 C46 C47 108.5(3) . . ?
C46 C47 C48 112.7(4) . . ?
C49 C48 C47 113.7(4) . . ?
C50 C49 C48 114.1(4) . . ?
C51 C50 C49 112.7(4) . . ?
C52 C51 C50 114.3(4) . . ?
C51 C52 C53 115.0(4) . . ?
C54 C53 C52 114.7(5) . . ?
C55 C54 C53 117.1(5) . . ?
C56 C55 C54 122.9(8) . . ?
O3 C57 O4 123.5(3) . . ?
O3 C57 C30 124.2(3) . . ?
O4 C57 C30 112.3(3) . . ?
C57 O4 C58 116.4(3) . . ?
O4 C58 C59 106.7(3) . . ?
C60 C59 C58 113.4(5) . . ?
C59 C60 C61 112.4(6) . . ?
C62 C61 C60 112.8(7) . . ?
C61 C62 C63 109.0(8) . . ?
C64 C63 C62 118.8(10) . . ?
C63 C64 C65 117.0(11) . . ?
C66 C65 C64 116.5(11) . . ?
C65 C66 C67 121.6(12) . . ?
C68 C67 C66 121.3(14) . . ?
O5 C69 O6 122.6(3) . . ?
O5 C69 C36 124.5(4) . . ?
O6 C69 C36 112.9(3) . . ?
C69 O6 C70 117.6(3) . . ?
O6 C70 C71 109.5(4) . . ?
C70 C71 C72 113.2(4) . . ?
C73 C72 C71 115.9(4) . . ?
C72 C73 C74 114.3(4) . . ?
C75 C74 C73 116.5(5) . . ?
C74 C75 C76 114.8(5) . . ?
C77 C76 C75 114.3(5) . . ?
C78 C77 C76 120.6(6) . . ?
C77 C78 C79 114.9(7) . . ?
C80 C79 C78 118.9(9) . . ?
O7 C81 O8 123.9(3) . . ?
O7 C81 C42 124.3(3) . . ?
O8 C81 C42 111.8(3) . . ?
C81 O8 C82 117.7(3) . . ?
C93 C82 O8 116.3(10) . . ?
O8 C82 C83 107.1(4) . . ?
C84 C83 C82 113.3(7) . . ?
C85 C84 C83 119.5(8) . . ?
C86 C85 C84 127.5(11) . . ?
C85 C86 C87 118.9(12) . . ?
C95 C86 C87 138.6(14) . . ?
C88 C87 C86 106.1(9) . . ?
C87 C88 C89 114.6(8) . . ?
C90 C89 C88 115.6(7) . . ?
C91 C90 C89 116.1(7) . . ?
C90 C91 C92 115.5(8) . . ?
C82 C93 C94 111.5(16) . . ?
C93 C94 C95 124.2(17) . . ?
C86 C95 C94 128.4(16) . . ?

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
C4 N1 C1 C20 177.9(3) . . . . ?
Cu1 N1 C1 C20 -9.7(4) . . . . ?
C4 N1 C1 C2 -1.8(3) . . . . ?
Cu1 N1 C1 C2 170.58(19) . . . . ?
N1 C1 C2 C3 0.8(3) . . . . ?
C20 C1 C2 C3 -178.9(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 N1 C4 C17 -172.1(3) . . . . ?
Cu1 N1 C4 C17 15.4(4) . . . . ?
C1 N1 C4 C3 2.2(3) . . . . ?
Cu1 N1 C4 C3 -170.26(19) . . . . ?
C2 C3 C4 N1 -1.8(3) . . . . ?
C2 C3 C4 C17 172.6(3) . . . . ?
C8 N2 C5 C17 -171.9(3) . . . . ?
Cu1 N2 C5 C17 16.1(4) . . . . ?
C8 N2 C5 C6 3.9(3) . . . . ?
Cu1 N2 C5 C6 -168.09(18) . . . . ?
N2 C5 C6 C7 -0.8(3) . . . . ?
C17 C5 C6 C7 175.0(3) . . . . ?
C5 C6 C7 C8 -2.5(3) . . . . ?
C5 N2 C8 C18 169.2(3) . . . . ?
Cu1 N2 C8 C18 -18.8(4) . . . . ?
C5 N2 C8 C7 -5.4(3) . . . . ?
Cu1 N2 C8 C7 166.59(18) . . . . ?
C6 C7 C8 N2 5.0(3) . . . . ?
C6 C7 C8 C18 -169.5(3) . . . . ?
C12 N3 C9 C18 170.1(3) . . . . ?
Cu1 N3 C9 C18 -19.2(4) . . . . ?
C12 N3 C9 C10 -4.4(3) . . . . ?
Cu1 N3 C9 C10 166.27(18) . . . . ?
N3 C9 C10 C11 3.5(3) . . . . ?
C18 C9 C10 C11 -171.0(3) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C9 N3 C12 C19 -173.1(3) . . . . ?
Cu1 N3 C12 C19 16.3(4) . . . . ?
C9 N3 C12 C11 3.7(3) . . . . ?
Cu1 N3 C12 C11 -166.94(18) . . . . ?
C10 C11 C12 N3 -1.6(3) . . . . ?
C10 C11 C12 C19 175.2(3) . . . . ?
C16 N4 C13 C19 -173.9(3) . . . . ?
Cu1 N4 C13 C19 11.5(4) . . . . ?
C16 N4 C13 C14 2.9(3) . . . . ?
Cu1 N4 C13 C14 -171.62(19) . . . . ?
N4 C13 C14 C15 -2.0(3) . . . . ?
C19 C13 C14 C15 174.8(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C13 N4 C16 C20 175.6(3) . . . . ?
Cu1 N4 C16 C20 -9.9(4) . . . . ?
C13 N4 C16 C15 -2.8(3) . . . . ?
Cu1 N4 C16 C15 171.73(19) . . . . ?
C14 C15 C16 N4 1.6(3) . . . . ?
C14 C15 C16 C20 -176.8(3) . . . . ?
N1 C4 C17 C5 -3.9(5) . . . . ?
C3 C4 C17 C5 -177.4(3) . . . . ?
N1 C4 C17 C21 178.1(2) . . . . ?
C3 C4 C17 C21 4.5(4) . . . . ?
N2 C5 C17 C4 -12.6(4) . . . . ?
C6 C5 C17 C4 172.2(3) . . . . ?
N2 C5 C17 C21 165.4(3) . . . . ?
C6 C5 C17 C21 -9.9(4) . . . . ?
N2 C8 C18 C9 9.0(4) . . . . ?
C7 C8 C18 C9 -177.3(3) . . . . ?
N2 C8 C18 C27 -170.8(2) . . . . ?
C7 C8 C18 C27 2.9(4) . . . . ?
N3 C9 C18 C8 10.9(4) . . . . ?
C10 C9 C18 C8 -175.4(3) . . . . ?
N3 C9 C18 C27 -169.3(2) . . . . ?
C10 C9 C18 C27 4.4(4) . . . . ?
N4 C13 C19 C12 -3.4(4) . . . . ?
C14 C13 C19 C12 -179.7(3) . . . . ?
N4 C13 C19 C33 -179.9(3) . . . . ?
C14 C13 C19 C33 3.8(4) . . . . ?
N3 C12 C19 C13 -11.2(4) . . . . ?
C11 C12 C19 C13 172.5(3) . . . . ?
N3 C12 C19 C33 165.3(3) . . . . ?
C11 C12 C19 C33 -11.0(4) . . . . ?
N1 C1 C20 C16 6.1(5) . . . . ?
C2 C1 C20 C16 -174.3(3) . . . . ?
N1 C1 C20 C39 -175.8(3) . . . . ?
C2 C1 C20 C39 3.8(4) . . . . ?
N4 C16 C20 C1 4.2(5) . . . . ?
C15 C16 C20 C1 -177.7(3) . . . . ?
N4 C16 C20 C39 -173.9(3) . . . . ?
C15 C16 C20 C39 4.2(4) . . . . ?
C4 C17 C21 C22 -95.0(3) . . . . ?
C5 C17 C21 C22 86.8(4) . . . . ?
C4 C17 C21 C26 80.4(4) . . . . ?
C5 C17 C21 C26 -97.8(3) . . . . ?
C26 C21 C22 C23 -1.3(5) . . . . ?
C17 C21 C22 C23 174.1(3) . . . . ?
C21 C22 C23 C24 1.8(5) . . . . ?
C22 C23 C24 C25 -1.6(5) . . . . ?
C22 C23 C24 C45 178.5(3) . . . . ?
C23 C24 C25 C26 1.0(5) . . . . ?
C45 C24 C25 C26 -179.1(3) . . . . ?
C22 C21 C26 C25 0.7(5) . . . . ?
C17 C21 C26 C25 -174.8(3) . . . . ?
C24 C25 C26 C21 -0.6(6) . . . . ?
C8 C18 C27 C32 -122.3(3) . . . . ?
C9 C18 C27 C32 57.9(4) . . . . ?
C8 C18 C27 C28 58.2(4) . . . . ?
C9 C18 C27 C28 -121.6(3) . . . . ?
C32 C27 C28 C29 -0.5(5) . . . . ?
C18 C27 C28 C29 179.0(3) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C28 C29 C30 C31 1.1(5) . . . . ?
C28 C29 C30 C57 -179.2(3) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
C57 C30 C31 C32 179.4(3) . . . . ?
C30 C31 C32 C27 0.0(5) . . . . ?
C28 C27 C32 C31 0.8(5) . . . . ?
C18 C27 C32 C31 -178.8(3) . . . . ?
C13 C19 C33 C38 111.5(3) . . . . ?
C12 C19 C33 C38 -65.2(4) . . . . ?
C13 C19 C33 C34 -66.1(4) . . . . ?
C12 C19 C33 C34 117.2(3) . . . . ?
C38 C33 C34 C35 -0.9(5) . . . . ?
C19 C33 C34 C35 176.7(3) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C34 C35 C36 C37 -0.2(6) . . . . ?
C34 C35 C36 C69 179.2(3) . . . . ?
C35 C36 C37 C38 -0.8(6) . . . . ?
C69 C36 C37 C38 179.9(4) . . . . ?
C34 C33 C38 C37 0.0(5) . . . . ?
C19 C33 C38 C37 -177.8(3) . . . . ?
C36 C37 C38 C33 0.9(6) . . . . ?
C1 C20 C39 C40 -101.9(3) . . . . ?
C16 C20 C39 C40 76.3(4) . . . . ?
C1 C20 C39 C44 75.7(4) . . . . ?
C16 C20 C39 C44 -106.0(3) . . . . ?
C44 C39 C40 C41 -0.7(5) . . . . ?
C20 C39 C40 C41 177.0(3) . . . . ?
C39 C40 C41 C42 -0.9(5) . . . . ?
C40 C41 C42 C43 2.1(5) . . . . ?
C40 C41 C42 C81 -177.3(3) . . . . ?
C41 C42 C43 C44 -1.6(5) . . . . ?
C81 C42 C43 C44 177.7(3) . . . . ?
C40 C39 C44 C43 1.2(5) . . . . ?
C20 C39 C44 C43 -176.5(3) . . . . ?
C42 C43 C44 C39 0.0(5) . . . . ?
C25 C24 C45 O1 172.9(4) . . . . ?
C23 C24 C45 O1 -7.2(6) . . . . ?
C25 C24 C45 O2 -7.1(5) . . . . ?
C23 C24 C45 O2 172.8(3) . . . . ?
O1 C45 O2 C46 1.5(6) . . . . ?
C24 C45 O2 C46 -178.4(3) . . . . ?
C45 O2 C46 C47 -178.9(4) . . . . ?
O2 C46 C47 C48 -176.0(4) . . . . ?
C46 C47 C48 C49 -178.0(4) . . . . ?
C47 C48 C49 C50 179.9(5) . . . . ?
C48 C49 C50 C51 -178.5(5) . . . . ?
C49 C50 C51 C52 -179.0(5) . . . . ?
C50 C51 C52 C53 -66.1(7) . . . . ?
C51 C52 C53 C54 -169.2(5) . . . . ?
C52 C53 C54 C55 -174.3(6) . . . . ?
C53 C54 C55 C56 -54.6(12) . . . . ?
C31 C30 C57 O3 166.8(3) . . . . ?
C29 C30 C57 O3 -12.9(5) . . . . ?
C31 C30 C57 O4 -15.2(4) . . . . ?
C29 C30 C57 O4 165.1(3) . . . . ?
O3 C57 O4 C58 2.2(5) . . . . ?
C30 C57 O4 C58 -175.9(3) . . . . ?
C57 O4 C58 C59 162.1(4) . . . . ?
O4 C58 C59 C60 -172.0(5) . . . . ?
C58 C59 C60 C61 -174.8(6) . . . . ?
C59 C60 C61 C62 -61.7(10) . . . . ?
C60 C61 C62 C63 -166.6(7) . . . . ?
C61 C62 C63 C64 -62.3(15) . . . . ?
C62 C63 C64 C65 -174.8(9) . . . . ?
C63 C64 C65 C66 179.8(12) . . . . ?
C64 C65 C66 C67 -173.4(10) . . . . ?
C65 C66 C67 C68 176.1(13) . . . . ?
C37 C36 C69 O5 177.1(4) . . . . ?
C35 C36 C69 O5 -2.2(6) . . . . ?
C37 C36 C69 O6 -1.3(5) . . . . ?
C35 C36 C69 O6 179.4(3) . . . . ?
O5 C69 O6 C70 -1.5(7) . . . . ?
C36 C69 O6 C70 176.9(4) . . . . ?
C69 O6 C70 C71 158.6(4) . . . . ?
O6 C70 C71 C72 177.2(5) . . . . ?
C70 C71 C72 C73 176.3(5) . . . . ?
C71 C72 C73 C74 -177.8(5) . . . . ?
C72 C73 C74 C75 -178.6(6) . . . . ?
C73 C74 C75 C76 -176.7(6) . . . . ?
C74 C75 C76 C77 67.1(8) . . . . ?
C75 C76 C77 C78 173.8(6) . . . . ?
C76 C77 C78 C79 179.1(8) . . . . ?
C77 C78 C79 C80 172.6(9) . . . . ?
C43 C42 C81 O7 172.8(3) . . . . ?
C41 C42 C81 O7 -7.8(5) . . . . ?
C43 C42 C81 O8 -7.3(4) . . . . ?
C41 C42 C81 O8 172.1(3) . . . . ?
O7 C81 O8 C82 3.3(5) . . . . ?
C42 C81 O8 C82 -176.6(3) . . . . ?
C81 O8 C82 C93 118.7(8) . . . . ?
C81 O8 C82 C83 95.2(6) . . . . ?
O8 C82 C83 C84 166.2(7) . . . . ?
C82 C83 C84 C85 -167.4(9) . . . . ?
C83 C84 C85 C86 -44(2) . . . . ?
C84 C85 C86 C87 -175.5(10) . . . . ?
C85 C86 C87 C88 153.2(15) . . . . ?
C95 C86 C87 C88 -86(2) . . . . ?
C86 C87 C88 C89 177.0(8) . . . . ?
C87 C88 C89 C90 179.0(8) . . . . ?
C88 C89 C90 C91 178.5(7) . . . . ?
C89 C90 C91 C92 -177.6(8) . . . . ?
O8 C82 C93 C94 -70(2) . . . . ?
C82 C93 C94 C95 175.6(15) . . . . ?
C87 C86 C95 C94 -171.3(16) . . . . ?
C93 C94 C95 C86 68(3) . . . . ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.063



_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_CuPc11@123K
_database_code_depnum_ccdc_archive 'CCDC 2293142'
loop_
_audit_author_name
_audit_author_address
'Yoji Horii'
;Nara Womens University
Japan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

_vrf_PLAT230_CuPc11@123K         
;
PROBLEM: Hirshfeld Test Diff for    C8       --C18      .        7.5 s.u.
RESPONSE: This alert may originate from deformation of the crystal at low temperature.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H116 Cu N4 O8'
_chemical_formula_weight         1469.42

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

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

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

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

_cell_length_a                   9.2061(4)
_cell_length_b                   16.8734(6)
_cell_length_c                   25.5653(7)
_cell_angle_alpha                89.054(3)
_cell_angle_beta                 83.014(3)
_cell_angle_gamma                81.318(3)
_cell_volume                     3896.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123

_cell_measurement_reflns_used    17522

_cell_measurement_theta_min      2.4510

_cell_measurement_theta_max      32.1720


_exptl_crystal_description       plate

_exptl_crystal_colour            red

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             1578
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?

_exptl_crystal_size_mid          ?

_exptl_crystal_size_min          ?

_exptl_absorpt_coefficient_mu    0.341
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.38067

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            35096
_diffrn_reflns_av_unetI/netI     0.1462
_diffrn_reflns_av_R_equivalents  0.1462
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.605
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             17592
_reflns_number_gt                11031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1762P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17592
_refine_ls_number_parameters     950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2897
_refine_ls_wR_factor_gt          0.2104
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.76456(4) 0.42732(2) 0.48883(2) 0.01653(15) Uani 1 1 d . . . . .
N1 N 0.8756(3) 0.36001(17) 0.42968(11) 0.0191(6) Uani 1 1 d . . . . .
C1 C 0.8737(4) 0.2808(2) 0.42114(13) 0.0206(7) Uani 1 1 d . . . . .
C2 C 0.9481(4) 0.2581(2) 0.36955(13) 0.0215(7) Uani 1 1 d . . . . .
H2 H 0.961359 0.206230 0.354237 0.026 Uiso 1 1 calc R U . . .
C3 C 0.9951(4) 0.3235(2) 0.34701(13) 0.0204(7) Uani 1 1 d . . . . .
H3 H 1.046311 0.327168 0.312685 0.024 Uiso 1 1 calc R U . . .
C4 C 0.9522(4) 0.38718(19) 0.38552(12) 0.0174(7) Uani 1 1 d . . . . .
N2 N 0.8504(3) 0.52182(16) 0.45940(11) 0.0181(6) Uani 1 1 d . . . . .
C5 C 0.9552(4) 0.5232(2) 0.41627(13) 0.0187(7) Uani 1 1 d . . . . .
C6 C 1.0124(4) 0.59732(19) 0.41374(13) 0.0194(7) Uani 1 1 d . . . . .
H6 H 1.086684 0.612388 0.387993 0.023 Uiso 1 1 calc R U . . .
C7 C 0.9410(4) 0.6418(2) 0.45489(13) 0.0202(7) Uani 1 1 d . . . . .
H7 H 0.957707 0.693612 0.464324 0.024 Uiso 1 1 calc R U . . .
C8 C 0.8339(4) 0.5961(2) 0.48207(13) 0.0197(7) Uani 1 1 d . . . . .
N3 N 0.6410(3) 0.49612(16) 0.54467(10) 0.0185(6) Uani 1 1 d . . . . .
C9 C 0.6276(4) 0.5788(2) 0.54760(12) 0.0203(7) Uani 1 1 d . . . . .
C10 C 0.4995(4) 0.6064(2) 0.58526(13) 0.0210(7) Uani 1 1 d . . . . .
H10 H 0.461225 0.660836 0.593592 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4442(4) 0.54236(19) 0.60631(13) 0.0192(7) Uani 1 1 d . . . . .
H11 H 0.360850 0.542766 0.632218 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5358(4) 0.4728(2) 0.58198(13) 0.0187(7) Uani 1 1 d . . . . .
N4 N 0.6875(3) 0.33146(16) 0.52122(10) 0.0171(6) Uani 1 1 d . . . . .
C13 C 0.5975(4) 0.32784(19) 0.56771(12) 0.0173(7) Uani 1 1 d . . . . .
C14 C 0.5894(4) 0.2457(2) 0.58163(13) 0.0206(7) Uani 1 1 d . . . . .
H14 H 0.538097 0.227091 0.612837 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6676(4) 0.2001(2) 0.54243(13) 0.0215(7) Uani 1 1 d . . . . .
H15 H 0.680450 0.143222 0.540284 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7281(4) 0.2532(2) 0.50445(13) 0.0200(7) Uani 1 1 d . . . . .
C17 C 0.9932(4) 0.46205(19) 0.37884(13) 0.0178(7) Uani 1 1 d . . . . .
C18 C 0.7227(4) 0.62520(19) 0.52148(12) 0.0177(7) Uani 1 1 d . . . . .
C19 C 0.5213(4) 0.39452(19) 0.59614(13) 0.0185(7) Uani 1 1 d . . . . .
C20 C 0.8103(4) 0.2296(2) 0.45679(13) 0.0202(7) Uani 1 1 d . . . . .
C21 C 1.0795(4) 0.47936(18) 0.32735(12) 0.0159(6) Uani 1 1 d . . . . .
C22 C 1.2320(4) 0.4580(2) 0.31769(14) 0.0238(8) Uani 1 1 d . . . . .
H22 H 1.285785 0.435597 0.345229 0.029 Uiso 1 1 calc R U . . .
C23 C 1.3059(4) 0.4688(2) 0.26870(13) 0.0222(7) Uani 1 1 d . . . . .
H23 H 1.410049 0.452979 0.262435 0.027 Uiso 1 1 calc R U . . .
C24 C 1.2292(4) 0.5028(2) 0.22820(13) 0.0209(7) Uani 1 1 d . . . . .
C25 C 1.0755(4) 0.5237(2) 0.23763(14) 0.0251(8) Uani 1 1 d . . . . .
H25 H 1.021655 0.545673 0.210015 0.030 Uiso 1 1 calc R U . . .
C26 C 1.0015(4) 0.5125(2) 0.28677(13) 0.0249(8) Uani 1 1 d . . . . .
H26 H 0.897163 0.527438 0.293009 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7050(4) 0.71184(19) 0.53641(13) 0.0167(7) Uani 1 1 d . . . . .
C28 C 0.6823(4) 0.7718(2) 0.49946(13) 0.0226(8) Uani 1 1 d . . . . .
H28 H 0.679993 0.758038 0.463728 0.027 Uiso 1 1 calc R U . . .
C29 C 0.6631(4) 0.8509(2) 0.51381(13) 0.0208(7) Uani 1 1 d . . . . .
H29 H 0.647516 0.891238 0.487878 0.025 Uiso 1 1 calc R U . . .
C30 C 0.6660(4) 0.8728(2) 0.56551(13) 0.0207(7) Uani 1 1 d . . . . .
C31 C 0.6902(4) 0.8134(2) 0.60269(13) 0.0216(7) Uani 1 1 d . . . . .
H31 H 0.694064 0.827462 0.638269 0.026 Uiso 1 1 calc R U . . .
C32 C 0.7089(4) 0.7336(2) 0.58835(13) 0.0215(7) Uani 1 1 d . . . . .
H32 H 0.724582 0.693211 0.614244 0.026 Uiso 1 1 calc R U . . .
C33 C 0.4259(4) 0.3780(2) 0.64580(13) 0.0197(7) Uani 1 1 d . . . . .
C34 C 0.3166(4) 0.3306(2) 0.64730(13) 0.0233(8) Uani 1 1 d . . . . .
H34 H 0.288798 0.313371 0.615241 0.028 Uiso 1 1 calc R U . . .
C35 C 0.2465(4) 0.3075(2) 0.69468(14) 0.0283(8) Uani 1 1 d . . . . .
H35 H 0.173525 0.273175 0.695110 0.034 Uiso 1 1 calc R U . . .
C36 C 0.2828(4) 0.3346(2) 0.74176(14) 0.0254(8) Uani 1 1 d . . . . .
C37 C 0.3862(4) 0.3856(2) 0.74050(14) 0.0251(8) Uani 1 1 d . . . . .
H37 H 0.408449 0.406334 0.772440 0.030 Uiso 1 1 calc R U . . .
C38 C 0.4573(4) 0.4066(2) 0.69334(14) 0.0233(8) Uani 1 1 d . . . . .
H38 H 0.529490 0.441400 0.692999 0.028 Uiso 1 1 calc R U . . .
C39 C 0.8299(4) 0.1426(2) 0.44191(13) 0.0195(7) Uani 1 1 d . . . . .
C40 C 0.7204(4) 0.1145(2) 0.41893(15) 0.0264(8) Uani 1 1 d . . . . .
H40 H 0.632433 0.149487 0.413521 0.032 Uiso 1 1 calc R U . . .
C41 C 0.7389(4) 0.0344(2) 0.40357(15) 0.0274(8) Uani 1 1 d . . . . .
H41 H 0.662442 0.014345 0.388439 0.033 Uiso 1 1 calc R U . . .
C42 C 0.8685(4) -0.01599(19) 0.41030(13) 0.0186(7) Uani 1 1 d . . . . .
C43 C 0.9784(4) 0.0131(2) 0.43380(13) 0.0231(8) Uani 1 1 d . . . . .
H43 H 1.067564 -0.021133 0.438726 0.028 Uiso 1 1 calc R U . . .
C44 C 0.9568(4) 0.0916(2) 0.44983(13) 0.0223(7) Uani 1 1 d . . . . .
H44 H 1.030805 0.111176 0.466693 0.027 Uiso 1 1 calc R U . . .
C45 C 1.3169(4) 0.5137(2) 0.17718(14) 0.0273(8) Uani 1 1 d . . . . .
O1 O 1.4495(3) 0.50463(19) 0.16963(10) 0.0371(7) Uani 1 1 d . . . . .
O2 O 1.2320(3) 0.53697(17) 0.13881(9) 0.0285(6) Uani 1 1 d . . . . .
C46 C 1.3127(5) 0.5458(3) 0.08771(14) 0.0330(9) Uani 1 1 d . . . . .
H46 H 1.377806 0.495085 0.076893 0.040 Uiso 1 1 calc R U . . .
H46A H 1.374877 0.588674 0.088544 0.040 Uiso 1 1 calc R U . . .
C47 C 1.2003(5) 0.5671(3) 0.04979(14) 0.0327(9) Uani 1 1 d . . . . .
H47 H 1.144699 0.621085 0.058382 0.039 Uiso 1 1 calc R U . . .
H47A H 1.129032 0.528302 0.053572 0.039 Uiso 1 1 calc R U . . .
C48 C 1.2740(5) 0.5661(3) -0.00698(14) 0.0315(9) Uani 1 1 d . . . . .
H48 H 1.343437 0.605819 -0.010818 0.038 Uiso 1 1 calc R U . . .
H48A H 1.332191 0.512467 -0.015064 0.038 Uiso 1 1 calc R U . . .
C49 C 1.1634(5) 0.5849(3) -0.04591(14) 0.0329(9) Uani 1 1 d . . . . .
H49 H 1.105542 0.638581 -0.037791 0.039 Uiso 1 1 calc R U . . .
H49A H 1.093757 0.545318 -0.041839 0.039 Uiso 1 1 calc R U . . .
C50 C 1.2352(5) 0.5838(3) -0.10279(14) 0.0316(9) Uani 1 1 d . . . . .
H50 H 1.294343 0.530468 -0.110817 0.038 Uiso 1 1 calc R U . . .
H50A H 1.303637 0.624102 -0.107072 0.038 Uiso 1 1 calc R U . . .
C51 C 1.1218(5) 0.6018(3) -0.14203(15) 0.0351(10) Uani 1 1 d . . . . .
H51 H 1.054251 0.561104 -0.137781 0.042 Uiso 1 1 calc R U . . .
H51A H 1.061757 0.654735 -0.133396 0.042 Uiso 1 1 calc R U . . .
C52 C 1.1894(5) 0.6023(2) -0.19911(14) 0.0314(9) Uani 1 1 d . . . . .
H52 H 1.108361 0.610969 -0.221699 0.038 Uiso 1 1 calc R U . . .
H52A H 1.247323 0.548893 -0.207901 0.038 Uiso 1 1 calc R U . . .
C53 C 1.2897(5) 0.6657(3) -0.21248(15) 0.0326(9) Uani 1 1 d . . . . .
H53 H 1.238410 0.718099 -0.198269 0.039 Uiso 1 1 calc R U . . .
H53A H 1.380755 0.651548 -0.195248 0.039 Uiso 1 1 calc R U . . .
C54 C 1.3318(5) 0.6732(3) -0.27140(15) 0.0350(10) Uani 1 1 d . . . . .
H54 H 1.370884 0.619109 -0.285933 0.042 Uiso 1 1 calc R U . . .
H54A H 1.241018 0.693051 -0.287727 0.042 Uiso 1 1 calc R U . . .
C55 C 1.4452(5) 0.7281(3) -0.28747(16) 0.0353(9) Uani 1 1 d . . . . .
H55 H 1.537511 0.707052 -0.272412 0.042 Uiso 1 1 calc R U . . .
H55A H 1.468103 0.726571 -0.326320 0.042 Uiso 1 1 calc R U . . .
C56 C 1.3985(6) 0.8130(3) -0.2706(2) 0.0550(14) Uani 1 1 d . . . . .
H56 H 1.310325 0.835552 -0.286857 0.082 Uiso 1 1 calc R U . . .
H56A H 1.478748 0.843999 -0.281567 0.082 Uiso 1 1 calc R U . . .
H56B H 1.375487 0.815390 -0.232116 0.082 Uiso 1 1 calc R U . . .
C57 C 0.6435(4) 0.9585(2) 0.57884(14) 0.0221(7) Uani 1 1 d . . . . .
O3 O 0.6491(3) 1.01057(15) 0.54614(10) 0.0327(7) Uani 1 1 d . . . . .
O4 O 0.6170(3) 0.97304(14) 0.63039(9) 0.0249(6) Uani 1 1 d . . . . .
C58 C 0.5949(5) 1.0574(2) 0.64454(15) 0.0298(9) Uani 1 1 d . . . . .
H58 H 0.516056 1.087211 0.625683 0.036 Uiso 1 1 calc R U . . .
H58A H 0.687334 1.080089 0.634317 0.036 Uiso 1 1 calc R U . . .
C59 C 0.5517(5) 1.0654(2) 0.70310(15) 0.0338(10) Uani 1 1 d . . . . .
H59 H 0.628147 1.031387 0.720927 0.041 Uiso 1 1 calc R U . . .
H59A H 0.552946 1.121688 0.713156 0.041 Uiso 1 1 calc R U . . .
C60 C 0.4049(5) 1.0435(3) 0.72358(16) 0.0358(10) Uani 1 1 d . . . . .
H60 H 0.406445 0.985761 0.716991 0.043 Uiso 1 1 calc R U . . .
H60A H 0.328930 1.073771 0.703638 0.043 Uiso 1 1 calc R U . . .
C61 C 0.3600(5) 1.0602(3) 0.78213(17) 0.0397(10) Uani 1 1 d . . . . .
H61 H 0.440072 1.033807 0.801854 0.048 Uiso 1 1 calc R U . . .
H61A H 0.349802 1.118615 0.788253 0.048 Uiso 1 1 calc R U . . .
C62 C 0.2167(5) 1.0314(3) 0.80390(18) 0.0455(11) Uani 1 1 d . . . . .
H62 H 0.233235 0.972062 0.803899 0.055 Uiso 1 1 calc R U . . .
H62A H 0.141672 1.049124 0.779821 0.055 Uiso 1 1 calc R U . . .
C63 C 0.1538(5) 1.0605(3) 0.85936(18) 0.0437(11) Uani 1 1 d . . . . .
H63 H 0.122824 1.119220 0.858346 0.052 Uiso 1 1 calc R U . . .
H63A H 0.064369 1.035582 0.870557 0.052 Uiso 1 1 calc R U . . .
C64 C 0.2595(5) 1.0421(3) 0.89989(17) 0.0425(11) Uani 1 1 d . . . . .
H64 H 0.339990 1.075017 0.892605 0.051 Uiso 1 1 calc R U . . .
H64A H 0.304746 0.985006 0.896628 0.051 Uiso 1 1 calc R U . . .
C65 C 0.1866(5) 1.0579(3) 0.95556(18) 0.0426(11) Uani 1 1 d . . . . .
H65 H 0.106512 1.024656 0.962759 0.051 Uiso 1 1 calc R U . . .
H65A H 0.140598 1.114806 0.958581 0.051 Uiso 1 1 calc R U . . .
C66 C 0.2916(5) 1.0402(3) 0.99715(17) 0.0427(11) Uani 1 1 d . . . . .
H66 H 0.365863 1.077283 0.992270 0.051 Uiso 1 1 calc R U . . .
H66A H 0.344934 0.984903 0.992048 0.051 Uiso 1 1 calc R U . . .
C67 C 0.2129(6) 1.0489(3) 1.05342(19) 0.0502(13) Uani 1 1 d . . . . .
H67 H 0.159649 1.104215 1.058617 0.060 Uiso 1 1 calc R U . . .
H67A H 0.138644 1.011806 1.058385 0.060 Uiso 1 1 calc R U . . .
C68 C 0.3193(7) 1.0310(4) 1.0947(2) 0.0596(15) Uani 1 1 d . . . . .
H68 H 0.366624 0.974949 1.091591 0.089 Uiso 1 1 calc R U . . .
H68A H 0.264561 1.040324 1.129972 0.089 Uiso 1 1 calc R U . . .
H68B H 0.395230 1.066235 1.089253 0.089 Uiso 1 1 calc R U . . .
C69 C 0.2104(4) 0.3033(2) 0.79148(14) 0.0268(8) Uani 1 1 d . . . . .
O5 O 0.1354(3) 0.25101(19) 0.79344(11) 0.0381(7) Uani 1 1 d . . . . .
O6 O 0.2429(3) 0.33780(17) 0.83429(10) 0.0324(6) Uani 1 1 d . . . . .
C70 C 0.1939(5) 0.3014(3) 0.88329(14) 0.0335(9) Uani 1 1 d . . . . .
H70 H 0.237131 0.243958 0.883316 0.040 Uiso 1 1 calc R U . . .
H70A H 0.084764 0.305255 0.887792 0.040 Uiso 1 1 calc R U . . .
C71 C 0.2426(5) 0.3442(3) 0.92751(15) 0.0335(9) Uani 1 1 d . . . . .
H71 H 0.180879 0.397453 0.933027 0.040 Uiso 1 1 calc R U . . .
H71A H 0.346906 0.352422 0.918436 0.040 Uiso 1 1 calc R U . . .
C72 C 0.2276(5) 0.2950(3) 0.97770(15) 0.0344(9) Uani 1 1 d . . . . .
H72 H 0.123181 0.286521 0.985852 0.041 Uiso 1 1 calc R U . . .
H72A H 0.288644 0.241713 0.971343 0.041 Uiso 1 1 calc R U . . .
C73 C 0.2739(5) 0.3329(3) 1.02517(15) 0.0335(9) Uani 1 1 d . . . . .
H73 H 0.206553 0.383555 1.034116 0.040 Uiso 1 1 calc R U . . .
H73A H 0.375301 0.345845 1.016330 0.040 Uiso 1 1 calc R U . . .
C74 C 0.2702(5) 0.2775(3) 1.07255(15) 0.0357(10) Uani 1 1 d . . . . .
H74 H 0.169459 0.263048 1.079977 0.043 Uiso 1 1 calc R U . . .
H74A H 0.339359 0.227571 1.063336 0.043 Uiso 1 1 calc R U . . .
C75 C 0.3102(5) 0.3117(3) 1.12223(16) 0.0378(10) Uani 1 1 d . . . . .
H75 H 0.235273 0.358463 1.133800 0.045 Uiso 1 1 calc R U . . .
H75A H 0.406985 0.330873 1.114293 0.045 Uiso 1 1 calc R U . . .
C76 C 0.3193(6) 0.2513(3) 1.16708(17) 0.0454(12) Uani 1 1 d . . . . .
H76 H 0.395076 0.205009 1.155303 0.055 Uiso 1 1 calc R U . . .
H76A H 0.353521 0.276535 1.197104 0.055 Uiso 1 1 calc R U . . .
C77 C 0.1769(5) 0.2205(3) 1.18636(16) 0.0434(11) Uani 1 1 d . . . . .
H77 H 0.140805 0.197190 1.155997 0.052 Uiso 1 1 calc R U . . .
H77A H 0.102188 0.266716 1.199244 0.052 Uiso 1 1 calc R U . . .
C78 C 0.1854(6) 0.1583(3) 1.22967(16) 0.0424(11) Uani 1 1 d . . . . .
H78 H 0.262206 0.112579 1.217646 0.051 Uiso 1 1 calc R U . . .
H78A H 0.216084 0.182027 1.260980 0.051 Uiso 1 1 calc R U . . .
C79 C 0.0410(6) 0.1279(3) 1.24520(18) 0.0460(12) Uani 1 1 d . . . . .
H79 H 0.006223 0.108867 1.213163 0.055 Uiso 1 1 calc R U . . .
H79A H -0.033381 0.173125 1.259883 0.055 Uiso 1 1 calc R U . . .
C80 C 0.0484(7) 0.0605(3) 1.28531(19) 0.0540(14) Uani 1 1 d . . . . .
H80 H 0.103676 0.011387 1.268543 0.081 Uiso 1 1 calc R U . . .
H80A H -0.052134 0.051390 1.298625 0.081 Uiso 1 1 calc R U . . .
H80B H 0.098438 0.075146 1.314642 0.081 Uiso 1 1 calc R U . . .
C81 C 0.8878(4) -0.1000(2) 0.39058(13) 0.0205(7) Uani 1 1 d . . . . .
O7 O 0.7902(3) -0.13208(16) 0.37793(11) 0.0324(7) Uani 1 1 d . . . . .
O8 O 1.0287(3) -0.13359(14) 0.38733(10) 0.0272(6) Uani 1 1 d . . . . .
C82 C 1.0680(4) -0.2105(2) 0.36170(15) 0.0273(8) Uani 1 1 d . . . . .
H82 H 0.982430 -0.240181 0.366846 0.033 Uiso 1 1 calc R U . . .
H82A H 1.150762 -0.242190 0.377738 0.033 Uiso 1 1 calc R U . . .
C83 C 1.1132(5) -0.2004(2) 0.30369(16) 0.0339(10) Uani 1 1 d . . . . .
H83 H 1.179049 -0.158959 0.298546 0.041 Uiso 1 1 calc R U . . .
H83A H 1.024084 -0.181797 0.286144 0.041 Uiso 1 1 calc R U . . .
C84 C 1.1930(5) -0.2784(3) 0.27835(18) 0.0400(11) Uani 1 1 d . . . . .
H84 H 1.284635 -0.294759 0.294913 0.048 Uiso 1 1 calc R U . . .
H84A H 1.129259 -0.320413 0.286287 0.048 Uiso 1 1 calc R U . . .
C85 C 1.2337(6) -0.2753(3) 0.21951(19) 0.0480(13) Uani 1 1 d . . . . .
H85 H 1.283827 -0.328992 0.207194 0.058 Uiso 1 1 calc R U . . .
H85A H 1.141552 -0.263317 0.202662 0.058 Uiso 1 1 calc R U . . .
C86 C 1.3325(6) -0.2145(3) 0.20124(19) 0.0503(13) Uani 1 1 d . . . . .
H86 H 1.417356 -0.220952 0.222113 0.060 Uiso 1 1 calc R U . . .
H86A H 1.276583 -0.160113 0.208314 0.060 Uiso 1 1 calc R U . . .
C87 C 1.3915(6) -0.2212(3) 0.14292(19) 0.0518(13) Uani 1 1 d . . . . .
H87 H 1.463283 -0.183105 0.135107 0.062 Uiso 1 1 calc R U . . .
H87A H 1.446059 -0.275881 0.135970 0.062 Uiso 1 1 calc R U . . .
C88 C 1.2747(6) -0.2046(3) 0.10517(19) 0.0510(13) Uani 1 1 d . . . . .
H88 H 1.205616 -0.244335 0.111443 0.061 Uiso 1 1 calc R U . . .
H88A H 1.216995 -0.150769 0.112848 0.061 Uiso 1 1 calc R U . . .
C89 C 1.3397(5) -0.2082(3) 0.04741(18) 0.0448(12) Uani 1 1 d . . . . .
H89 H 1.410712 -0.169421 0.041719 0.054 Uiso 1 1 calc R U . . .
H89A H 1.396146 -0.262388 0.039981 0.054 Uiso 1 1 calc R U . . .
C90 C 1.2292(5) -0.1907(3) 0.00826(19) 0.0451(12) Uani 1 1 d . . . . .
H90 H 1.172542 -0.136516 0.015419 0.054 Uiso 1 1 calc R U . . .
H90A H 1.158376 -0.229654 0.013527 0.054 Uiso 1 1 calc R U . . .
C91 C 1.2990(6) -0.1947(3) -0.04905(19) 0.0475(12) Uani 1 1 d . . . . .
H91 H 1.369126 -0.155442 -0.054454 0.057 Uiso 1 1 calc R U . . .
H91A H 1.356224 -0.248781 -0.056197 0.057 Uiso 1 1 calc R U . . .
C92 C 1.1869(6) -0.1777(3) -0.0882(2) 0.0584(14) Uani 1 1 d . . . . .
H92 H 1.109642 -0.211676 -0.080201 0.088 Uiso 1 1 calc R U . . .
H92A H 1.236529 -0.189161 -0.123933 0.088 Uiso 1 1 calc R U . . .
H92B H 1.142059 -0.121168 -0.085611 0.088 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 N2 1.982(3) . ?
Cu1 N3 1.985(3) . ?
Cu1 N1 1.988(3) . ?
Cu1 N4 1.991(3) . ?
N1 C1 1.360(4) . ?
N1 C4 1.367(4) . ?
C1 C20 1.385(5) . ?
C1 C2 1.440(4) . ?
C2 C3 1.341(5) . ?
C3 C4 1.447(4) . ?
C4 C17 1.374(5) . ?
N2 C8 1.370(4) . ?
N2 C5 1.377(4) . ?
C5 C17 1.394(4) . ?
C5 C6 1.426(5) . ?
C6 C7 1.346(4) . ?
C7 C8 1.447(5) . ?
C8 C18 1.385(5) . ?
N3 C12 1.371(5) . ?
N3 C9 1.384(4) . ?
C9 C18 1.369(5) . ?
C9 C10 1.452(5) . ?
C10 C11 1.341(5) . ?
C11 C12 1.439(4) . ?
C12 C19 1.386(5) . ?
N4 C13 1.370(4) . ?
N4 C16 1.378(4) . ?
C13 C19 1.397(4) . ?
C13 C14 1.436(5) . ?
C14 C15 1.341(5) . ?
C15 C16 1.431(5) . ?
C16 C20 1.384(5) . ?
C17 C21 1.501(5) . ?
C18 C27 1.497(4) . ?
C19 C33 1.501(5) . ?
C20 C39 1.500(4) . ?
C21 C22 1.388(5) . ?
C21 C26 1.395(5) . ?
C22 C23 1.374(5) . ?
C23 C24 1.392(5) . ?
C24 C25 1.398(5) . ?
C24 C45 1.473(5) . ?
C25 C26 1.378(5) . ?
C27 C28 1.383(5) . ?
C27 C32 1.390(4) . ?
C28 C29 1.369(5) . ?
C29 C30 1.383(4) . ?
C30 C31 1.383(5) . ?
C30 C57 1.468(5) . ?
C31 C32 1.381(5) . ?
C33 C34 1.373(5) . ?
C33 C38 1.394(5) . ?
C34 C35 1.380(5) . ?
C35 C36 1.390(5) . ?
C36 C37 1.374(6) . ?
C36 C69 1.489(5) . ?
C37 C38 1.368(5) . ?
C39 C40 1.373(5) . ?
C39 C44 1.377(5) . ?
C40 C41 1.394(5) . ?
C41 C42 1.384(5) . ?
C42 C43 1.390(5) . ?
C42 C81 1.490(4) . ?
C43 C44 1.372(5) . ?
C45 O1 1.198(5) . ?
C45 O2 1.345(4) . ?
O2 C46 1.439(4) . ?
C46 C47 1.503(6) . ?
C47 C48 1.525(5) . ?
C48 C49 1.506(5) . ?
C49 C50 1.522(5) . ?
C50 C51 1.529(5) . ?
C51 C52 1.516(5) . ?
C52 C53 1.523(6) . ?
C53 C54 1.517(5) . ?
C54 C55 1.514(6) . ?
C55 C56 1.488(6) . ?
C57 O3 1.206(4) . ?
C57 O4 1.331(4) . ?
O4 C58 1.452(4) . ?
C58 C59 1.504(5) . ?
C59 C60 1.486(6) . ?
C60 C61 1.523(5) . ?
C61 C62 1.513(7) . ?
C62 C63 1.524(6) . ?
C63 C64 1.503(6) . ?
C64 C65 1.508(6) . ?
C65 C66 1.518(7) . ?
C66 C67 1.529(6) . ?
C67 C68 1.523(7) . ?
C69 O5 1.196(5) . ?
C69 O6 1.334(4) . ?
O6 C70 1.439(5) . ?
C70 C71 1.500(5) . ?
C71 C72 1.520(6) . ?
C72 C73 1.515(5) . ?
C73 C74 1.517(6) . ?
C74 C75 1.511(5) . ?
C75 C76 1.523(6) . ?
C76 C77 1.507(7) . ?
C77 C78 1.514(6) . ?
C78 C79 1.504(7) . ?
C79 C80 1.519(7) . ?
C81 O7 1.196(4) . ?
C81 O8 1.328(4) . ?
O8 C82 1.440(4) . ?
C82 C83 1.505(6) . ?
C83 C84 1.520(5) . ?
C84 C85 1.507(7) . ?
C85 C86 1.504(7) . ?
C86 C87 1.523(6) . ?
C87 C88 1.523(7) . ?
C88 C89 1.523(6) . ?
C89 C90 1.507(7) . ?
C90 C91 1.525(6) . ?
C91 C92 1.516(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N3 89.89(12) . . ?
N2 Cu1 N1 90.29(12) . . ?
N3 Cu1 N1 175.67(11) . . ?
N2 Cu1 N4 176.65(11) . . ?
N3 Cu1 N4 89.93(12) . . ?
N1 Cu1 N4 90.15(12) . . ?
C1 N1 C4 106.1(3) . . ?
C1 N1 Cu1 127.3(2) . . ?
C4 N1 Cu1 126.0(2) . . ?
N1 C1 C20 125.1(3) . . ?
N1 C1 C2 109.9(3) . . ?
C20 C1 C2 125.0(3) . . ?
C3 C2 C1 107.6(3) . . ?
C2 C3 C4 106.1(3) . . ?
N1 C4 C17 126.1(3) . . ?
N1 C4 C3 110.2(3) . . ?
C17 C4 C3 123.5(3) . . ?
C8 N2 C5 105.6(3) . . ?
C8 N2 Cu1 126.8(2) . . ?
C5 N2 Cu1 126.9(2) . . ?
N2 C5 C17 124.2(3) . . ?
N2 C5 C6 110.6(3) . . ?
C17 C5 C6 125.1(3) . . ?
C7 C6 C5 106.8(3) . . ?
C6 C7 C8 107.3(3) . . ?
N2 C8 C18 124.8(3) . . ?
N2 C8 C7 109.4(3) . . ?
C18 C8 C7 125.5(3) . . ?
C12 N3 C9 107.0(3) . . ?
C12 N3 Cu1 126.4(2) . . ?
C9 N3 Cu1 125.8(2) . . ?
C18 C9 N3 125.8(3) . . ?
C18 C9 C10 126.5(3) . . ?
N3 C9 C10 107.6(3) . . ?
C11 C10 C9 108.6(3) . . ?
C10 C11 C12 106.6(3) . . ?
N3 C12 C19 125.9(3) . . ?
N3 C12 C11 109.9(3) . . ?
C19 C12 C11 124.2(3) . . ?
C13 N4 C16 105.5(3) . . ?
C13 N4 Cu1 127.5(2) . . ?
C16 N4 Cu1 126.6(2) . . ?
N4 C13 C19 124.7(3) . . ?
N4 C13 C14 109.9(3) . . ?
C19 C13 C14 125.4(3) . . ?
C15 C14 C13 107.3(3) . . ?
C14 C15 C16 107.0(3) . . ?
N4 C16 C20 124.9(3) . . ?
N4 C16 C15 110.1(3) . . ?
C20 C16 C15 124.9(3) . . ?
C4 C17 C5 123.9(3) . . ?
C4 C17 C21 117.6(3) . . ?
C5 C17 C21 118.5(3) . . ?
C9 C18 C8 123.4(3) . . ?
C9 C18 C27 118.1(3) . . ?
C8 C18 C27 118.5(3) . . ?
C12 C19 C13 123.3(3) . . ?
C12 C19 C33 119.9(3) . . ?
C13 C19 C33 116.6(3) . . ?
C16 C20 C1 124.7(3) . . ?
C16 C20 C39 118.0(3) . . ?
C1 C20 C39 117.3(3) . . ?
C22 C21 C26 119.3(3) . . ?
C22 C21 C17 122.2(3) . . ?
C26 C21 C17 118.3(3) . . ?
C23 C22 C21 120.7(3) . . ?
C22 C23 C24 120.4(3) . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 C45 117.0(3) . . ?
C25 C24 C45 123.9(3) . . ?
C26 C25 C24 120.4(3) . . ?
C25 C26 C21 120.1(3) . . ?
C28 C27 C32 118.5(3) . . ?
C28 C27 C18 121.3(3) . . ?
C32 C27 C18 120.2(3) . . ?
C29 C28 C27 120.7(3) . . ?
C28 C29 C30 120.9(3) . . ?
C29 C30 C31 118.8(3) . . ?
C29 C30 C57 118.7(3) . . ?
C31 C30 C57 122.4(3) . . ?
C32 C31 C30 120.3(3) . . ?
C31 C32 C27 120.7(3) . . ?
C34 C33 C38 118.1(3) . . ?
C34 C33 C19 123.2(3) . . ?
C38 C33 C19 118.5(3) . . ?
C33 C34 C35 121.0(3) . . ?
C34 C35 C36 119.9(4) . . ?
C37 C36 C35 119.4(4) . . ?
C37 C36 C69 123.4(3) . . ?
C35 C36 C69 117.2(4) . . ?
C38 C37 C36 120.1(3) . . ?
C37 C38 C33 121.3(4) . . ?
C40 C39 C44 119.9(3) . . ?
C40 C39 C20 119.0(3) . . ?
C44 C39 C20 121.0(3) . . ?
C39 C40 C41 119.6(3) . . ?
C42 C41 C40 120.2(3) . . ?
C41 C42 C43 119.7(3) . . ?
C41 C42 C81 118.6(3) . . ?
C43 C42 C81 121.7(3) . . ?
C44 C43 C42 119.4(3) . . ?
C43 C44 C39 121.2(3) . . ?
O1 C45 O2 122.3(4) . . ?
O1 C45 C24 125.1(3) . . ?
O2 C45 C24 112.6(3) . . ?
C45 O2 C46 114.7(3) . . ?
O2 C46 C47 107.1(3) . . ?
C46 C47 C48 111.3(3) . . ?
C49 C48 C47 112.4(3) . . ?
C48 C49 C50 113.0(3) . . ?
C49 C50 C51 112.6(3) . . ?
C52 C51 C50 114.1(3) . . ?
C51 C52 C53 114.8(3) . . ?
C54 C53 C52 112.3(3) . . ?
C55 C54 C53 115.3(3) . . ?
C56 C55 C54 114.6(4) . . ?
O3 C57 O4 123.2(3) . . ?
O3 C57 C30 123.1(3) . . ?
O4 C57 C30 113.7(3) . . ?
C57 O4 C58 114.6(3) . . ?
O4 C58 C59 108.9(3) . . ?
C60 C59 C58 116.2(3) . . ?
C59 C60 C61 114.2(4) . . ?
C62 C61 C60 114.1(4) . . ?
C61 C62 C63 115.3(4) . . ?
C64 C63 C62 114.5(4) . . ?
C63 C64 C65 113.1(4) . . ?
C64 C65 C66 114.0(4) . . ?
C65 C66 C67 113.1(4) . . ?
C68 C67 C66 112.6(4) . . ?
O5 C69 O6 123.1(4) . . ?
O5 C69 C36 124.3(3) . . ?
O6 C69 C36 112.5(4) . . ?
C69 O6 C70 114.5(3) . . ?
O6 C70 C71 108.6(3) . . ?
C70 C71 C72 109.7(4) . . ?
C73 C72 C71 114.2(4) . . ?
C72 C73 C74 111.7(4) . . ?
C75 C74 C73 115.2(4) . . ?
C74 C75 C76 113.1(4) . . ?
C77 C76 C75 115.4(4) . . ?
C76 C77 C78 116.0(4) . . ?
C79 C78 C77 112.9(4) . . ?
C78 C79 C80 114.4(4) . . ?
O7 C81 O8 124.5(3) . . ?
O7 C81 C42 124.5(3) . . ?
O8 C81 C42 111.0(3) . . ?
C81 O8 C82 117.3(3) . . ?
O8 C82 C83 110.6(3) . . ?
C82 C83 C84 111.7(4) . . ?
C85 C84 C83 115.4(4) . . ?
C86 C85 C84 114.7(4) . . ?
C85 C86 C87 113.8(4) . . ?
C88 C87 C86 115.3(4) . . ?
C89 C88 C87 113.3(4) . . ?
C90 C89 C88 115.6(4) . . ?
C89 C90 C91 113.9(4) . . ?
C92 C91 C90 113.5(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
C4 N1 C1 C20 178.3(3) . . . . ?
Cu1 N1 C1 C20 -10.3(5) . . . . ?
C4 N1 C1 C2 -1.5(4) . . . . ?
Cu1 N1 C1 C2 169.9(2) . . . . ?
N1 C1 C2 C3 0.2(4) . . . . ?
C20 C1 C2 C3 -179.6(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C1 N1 C4 C17 -173.5(3) . . . . ?
Cu1 N1 C4 C17 14.9(5) . . . . ?
C1 N1 C4 C3 2.2(4) . . . . ?
Cu1 N1 C4 C3 -169.3(2) . . . . ?
C2 C3 C4 N1 -2.2(4) . . . . ?
C2 C3 C4 C17 173.7(3) . . . . ?
C8 N2 C5 C17 -172.8(3) . . . . ?
Cu1 N2 C5 C17 15.8(5) . . . . ?
C8 N2 C5 C6 3.9(4) . . . . ?
Cu1 N2 C5 C6 -167.6(2) . . . . ?
N2 C5 C6 C7 -0.9(4) . . . . ?
C17 C5 C6 C7 175.7(3) . . . . ?
C5 C6 C7 C8 -2.3(4) . . . . ?
C5 N2 C8 C18 169.1(3) . . . . ?
Cu1 N2 C8 C18 -19.5(5) . . . . ?
C5 N2 C8 C7 -5.2(4) . . . . ?
Cu1 N2 C8 C7 166.2(2) . . . . ?
C6 C7 C8 N2 4.8(4) . . . . ?
C6 C7 C8 C18 -169.4(3) . . . . ?
C12 N3 C9 C18 171.8(3) . . . . ?
Cu1 N3 C9 C18 -17.9(5) . . . . ?
C12 N3 C9 C10 -5.3(4) . . . . ?
Cu1 N3 C9 C10 165.0(2) . . . . ?
C18 C9 C10 C11 -173.5(3) . . . . ?
N3 C9 C10 C11 3.6(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C9 N3 C12 C19 -172.7(3) . . . . ?
Cu1 N3 C12 C19 17.1(5) . . . . ?
C9 N3 C12 C11 5.1(4) . . . . ?
Cu1 N3 C12 C11 -165.1(2) . . . . ?
C10 C11 C12 N3 -2.9(4) . . . . ?
C10 C11 C12 C19 174.9(3) . . . . ?
C16 N4 C13 C19 -174.4(3) . . . . ?
Cu1 N4 C13 C19 12.5(5) . . . . ?
C16 N4 C13 C14 3.5(4) . . . . ?
Cu1 N4 C13 C14 -169.6(2) . . . . ?
N4 C13 C14 C15 -3.2(4) . . . . ?
C19 C13 C14 C15 174.7(3) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C13 N4 C16 C20 174.9(3) . . . . ?
Cu1 N4 C16 C20 -11.9(5) . . . . ?
C13 N4 C16 C15 -2.7(4) . . . . ?
Cu1 N4 C16 C15 170.5(2) . . . . ?
C14 C15 C16 N4 0.8(4) . . . . ?
C14 C15 C16 C20 -176.8(3) . . . . ?
N1 C4 C17 C5 -3.2(6) . . . . ?
C3 C4 C17 C5 -178.5(3) . . . . ?
N1 C4 C17 C21 178.9(3) . . . . ?
C3 C4 C17 C21 3.7(5) . . . . ?
N2 C5 C17 C4 -12.9(5) . . . . ?
C6 C5 C17 C4 170.9(3) . . . . ?
N2 C5 C17 C21 164.9(3) . . . . ?
C6 C5 C17 C21 -11.3(5) . . . . ?
N3 C9 C18 C8 10.2(5) . . . . ?
C10 C9 C18 C8 -173.2(3) . . . . ?
N3 C9 C18 C27 -169.8(3) . . . . ?
C10 C9 C18 C27 6.8(5) . . . . ?
N2 C8 C18 C9 9.4(5) . . . . ?
C7 C8 C18 C9 -177.2(3) . . . . ?
N2 C8 C18 C27 -170.5(3) . . . . ?
C7 C8 C18 C27 2.8(5) . . . . ?
N3 C12 C19 C13 -11.2(6) . . . . ?
C11 C12 C19 C13 171.3(3) . . . . ?
N3 C12 C19 C33 165.4(3) . . . . ?
C11 C12 C19 C33 -12.1(5) . . . . ?
N4 C13 C19 C12 -4.3(5) . . . . ?
C14 C13 C19 C12 178.1(3) . . . . ?
N4 C13 C19 C33 178.9(3) . . . . ?
C14 C13 C19 C33 1.3(5) . . . . ?
N4 C16 C20 C1 5.6(6) . . . . ?
C15 C16 C20 C1 -177.2(3) . . . . ?
N4 C16 C20 C39 -173.0(3) . . . . ?
C15 C16 C20 C39 4.2(5) . . . . ?
N1 C1 C20 C16 6.1(6) . . . . ?
C2 C1 C20 C16 -174.2(3) . . . . ?
N1 C1 C20 C39 -175.3(3) . . . . ?
C2 C1 C20 C39 4.5(5) . . . . ?
C4 C17 C21 C22 -83.8(4) . . . . ?
C5 C17 C21 C22 98.2(4) . . . . ?
C4 C17 C21 C26 91.2(4) . . . . ?
C5 C17 C21 C26 -86.8(4) . . . . ?
C26 C21 C22 C23 -0.3(5) . . . . ?
C17 C21 C22 C23 174.6(3) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C22 C23 C24 C25 -1.8(5) . . . . ?
C22 C23 C24 C45 178.9(3) . . . . ?
C23 C24 C25 C26 1.6(5) . . . . ?
C45 C24 C25 C26 -179.2(3) . . . . ?
C24 C25 C26 C21 -0.8(6) . . . . ?
C22 C21 C26 C25 0.1(5) . . . . ?
C17 C21 C26 C25 -175.0(3) . . . . ?
C9 C18 C27 C28 -123.1(4) . . . . ?
C8 C18 C27 C28 56.8(5) . . . . ?
C9 C18 C27 C32 55.9(5) . . . . ?
C8 C18 C27 C32 -124.2(4) . . . . ?
C32 C27 C28 C29 -0.5(6) . . . . ?
C18 C27 C28 C29 178.6(3) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C28 C29 C30 C31 0.7(6) . . . . ?
C28 C29 C30 C57 -179.5(4) . . . . ?
C29 C30 C31 C32 -1.0(6) . . . . ?
C57 C30 C31 C32 179.2(4) . . . . ?
C30 C31 C32 C27 0.6(6) . . . . ?
C28 C27 C32 C31 0.1(6) . . . . ?
C18 C27 C32 C31 -178.9(3) . . . . ?
C12 C19 C33 C34 128.1(4) . . . . ?
C13 C19 C33 C34 -55.0(5) . . . . ?
C12 C19 C33 C38 -57.3(5) . . . . ?
C13 C19 C33 C38 119.6(4) . . . . ?
C38 C33 C34 C35 -4.2(5) . . . . ?
C19 C33 C34 C35 170.4(3) . . . . ?
C33 C34 C35 C36 2.2(5) . . . . ?
C34 C35 C36 C37 1.4(5) . . . . ?
C34 C35 C36 C69 -176.1(3) . . . . ?
C35 C36 C37 C38 -2.8(5) . . . . ?
C69 C36 C37 C38 174.5(3) . . . . ?
C36 C37 C38 C33 0.8(5) . . . . ?
C34 C33 C38 C37 2.7(5) . . . . ?
C19 C33 C38 C37 -172.1(3) . . . . ?
C16 C20 C39 C40 83.1(4) . . . . ?
C1 C20 C39 C40 -95.7(4) . . . . ?
C16 C20 C39 C44 -98.4(4) . . . . ?
C1 C20 C39 C44 82.8(4) . . . . ?
C44 C39 C40 C41 -0.3(6) . . . . ?
C20 C39 C40 C41 178.2(3) . . . . ?
C39 C40 C41 C42 -1.5(6) . . . . ?
C40 C41 C42 C43 1.8(6) . . . . ?
C40 C41 C42 C81 -176.5(3) . . . . ?
C41 C42 C43 C44 -0.3(6) . . . . ?
C81 C42 C43 C44 178.0(3) . . . . ?
C42 C43 C44 C39 -1.6(6) . . . . ?
C40 C39 C44 C43 1.8(6) . . . . ?
C20 C39 C44 C43 -176.6(3) . . . . ?
C23 C24 C45 O1 -9.4(6) . . . . ?
C25 C24 C45 O1 171.4(4) . . . . ?
C23 C24 C45 O2 171.8(3) . . . . ?
C25 C24 C45 O2 -7.4(5) . . . . ?
O1 C45 O2 C46 3.2(5) . . . . ?
C24 C45 O2 C46 -178.0(3) . . . . ?
C45 O2 C46 C47 176.7(3) . . . . ?
O2 C46 C47 C48 -171.8(3) . . . . ?
C46 C47 C48 C49 178.4(4) . . . . ?
C47 C48 C49 C50 -179.8(4) . . . . ?
C48 C49 C50 C51 179.1(4) . . . . ?
C49 C50 C51 C52 179.2(4) . . . . ?
C50 C51 C52 C53 -61.8(5) . . . . ?
C51 C52 C53 C54 -169.8(3) . . . . ?
C52 C53 C54 C55 -173.3(3) . . . . ?
C53 C54 C55 C56 -61.1(5) . . . . ?
C29 C30 C57 O3 -13.8(6) . . . . ?
C31 C30 C57 O3 166.0(4) . . . . ?
C29 C30 C57 O4 166.5(3) . . . . ?
C31 C30 C57 O4 -13.7(5) . . . . ?
O3 C57 O4 C58 0.1(5) . . . . ?
C30 C57 O4 C58 179.8(3) . . . . ?
C57 O4 C58 C59 174.6(3) . . . . ?
O4 C58 C59 C60 -67.2(4) . . . . ?
C58 C59 C60 C61 -174.5(4) . . . . ?
C59 C60 C61 C62 -175.1(4) . . . . ?
C60 C61 C62 C63 -169.1(4) . . . . ?
C61 C62 C63 C64 -54.8(6) . . . . ?
C62 C63 C64 C65 -169.6(4) . . . . ?
C63 C64 C65 C66 -179.6(4) . . . . ?
C64 C65 C66 C67 -174.4(4) . . . . ?
C65 C66 C67 C68 180.0(4) . . . . ?
C37 C36 C69 O5 -169.7(4) . . . . ?
C35 C36 C69 O5 7.7(6) . . . . ?
C37 C36 C69 O6 7.9(5) . . . . ?
C35 C36 C69 O6 -174.8(3) . . . . ?
O5 C69 O6 C70 6.4(5) . . . . ?
C36 C69 O6 C70 -171.2(3) . . . . ?
C69 O6 C70 C71 178.0(3) . . . . ?
O6 C70 C71 C72 -165.8(3) . . . . ?
C70 C71 C72 C73 -180.0(3) . . . . ?
C71 C72 C73 C74 -174.6(4) . . . . ?
C72 C73 C74 C75 -178.2(4) . . . . ?
C73 C74 C75 C76 -174.5(4) . . . . ?
C74 C75 C76 C77 -62.6(5) . . . . ?
C75 C76 C77 C78 178.0(4) . . . . ?
C76 C77 C78 C79 -177.5(4) . . . . ?
C77 C78 C79 C80 175.2(4) . . . . ?
C41 C42 C81 O7 -14.3(6) . . . . ?
C43 C42 C81 O7 167.4(4) . . . . ?
C41 C42 C81 O8 163.7(3) . . . . ?
C43 C42 C81 O8 -14.6(5) . . . . ?
O7 C81 O8 C82 6.8(5) . . . . ?
C42 C81 O8 C82 -171.2(3) . . . . ?
C81 O8 C82 C83 90.6(4) . . . . ?
O8 C82 C83 C84 164.9(3) . . . . ?
C82 C83 C84 C85 176.2(4) . . . . ?
C83 C84 C85 C86 58.9(6) . . . . ?
C84 C85 C86 C87 171.0(4) . . . . ?
C85 C86 C87 C88 64.1(6) . . . . ?
C86 C87 C88 C89 177.3(4) . . . . ?
C87 C88 C89 C90 -178.9(4) . . . . ?
C88 C89 C90 C91 179.8(4) . . . . ?
C89 C90 C91 C92 179.5(4) . . . . ?

_refine_diff_density_max         1.261
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.196



_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_CuPc11@213K
_database_code_depnum_ccdc_archive 'CCDC 2293140'
loop_
_audit_author_name
_audit_author_address
'Yoji Horii'
;Nara Womens University
Japan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

_vrf_PLAT220_CuPc11@213K         
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       6.3 Ratio
RESPONSE: This alert originates from heavy disorder on alkyl chains. 
;
_vrf_PLAT241_CuPc11@213K         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C86 Check
RESPONSE: This alert originates from heavy disorder on alkyl chains. 
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H116 Cu N4 O8'
_chemical_formula_weight         1469.42

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

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

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

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

_cell_length_a                   9.5607(4)
_cell_length_b                   17.0874(6)
_cell_length_c                   25.5066(9)
_cell_angle_alpha                86.571(3)
_cell_angle_beta                 84.392(3)
_cell_angle_gamma                79.360(3)
_cell_volume                     4072.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    213

_cell_measurement_reflns_used    12700

_cell_measurement_theta_min      2.4390

_cell_measurement_theta_max      31.0650


_exptl_crystal_description       plate

_exptl_crystal_colour            red

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             1578
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?

_exptl_crystal_size_mid          ?

_exptl_crystal_size_min          ?

_exptl_absorpt_coefficient_mu    0.327
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.44411

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            44973
_diffrn_reflns_av_unetI/netI     0.1372
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18610
_reflns_number_gt                9386
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+0.4459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18610
_refine_ls_number_parameters     959
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2167
_refine_ls_wR_factor_gt          0.1684
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.76418(5) 0.42701(2) 0.48819(2) 0.03304(15) Uani 1 1 d . . . . .
N1 N 0.8699(3) 0.36162(16) 0.42961(11) 0.0345(7) Uani 1 1 d . . . . .
C1 C 0.8671(4) 0.2827(2) 0.42184(14) 0.0351(9) Uani 1 1 d . . . . .
C2 C 0.9386(4) 0.2609(2) 0.37115(14) 0.0423(10) Uani 1 1 d . . . . .
H1 H 0.951294 0.210499 0.356667 0.051 Uiso 1 1 calc R U . . .
C3 C 0.9842(4) 0.3259(2) 0.34818(14) 0.0376(9) Uani 1 1 d . . . . .
H2 H 1.032698 0.329779 0.314519 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9439(4) 0.3883(2) 0.38545(13) 0.0350(9) Uani 1 1 d . . . . .
N2 N 0.8494(3) 0.52055(16) 0.45837(10) 0.0333(7) Uani 1 1 d . . . . .
C5 C 0.9498(4) 0.5216(2) 0.41640(13) 0.0329(8) Uani 1 1 d . . . . .
C6 C 1.0054(4) 0.5946(2) 0.41407(14) 0.0390(9) Uani 1 1 d . . . . .
H3 H 1.076467 0.609100 0.389222 0.047 Uiso 1 1 calc R U . . .
C7 C 0.9366(4) 0.6382(2) 0.45408(14) 0.0389(9) Uani 1 1 d . . . . .
H4 H 0.952392 0.688323 0.462907 0.047 Uiso 1 1 calc R U . . .
C8 C 0.8334(4) 0.5937(2) 0.48116(14) 0.0346(9) Uani 1 1 d . . . . .
N3 N 0.6457(3) 0.49525(15) 0.54297(10) 0.0314(7) Uani 1 1 d . . . . .
C9 C 0.6311(4) 0.5766(2) 0.54576(13) 0.0331(8) Uani 1 1 d . . . . .
C10 C 0.5124(4) 0.6055(2) 0.58262(14) 0.0374(9) Uani 1 1 d . . . . .
H5 H 0.476659 0.658977 0.590281 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4617(4) 0.5410(2) 0.60419(14) 0.0376(9) Uani 1 1 d . . . . .
H6 H 0.384579 0.541357 0.630065 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5466(4) 0.4723(2) 0.58060(14) 0.0343(8) Uani 1 1 d . . . . .
N4 N 0.6914(3) 0.33097(16) 0.52135(11) 0.0340(7) Uani 1 1 d . . . . .
C13 C 0.6056(4) 0.3276(2) 0.56753(13) 0.0355(9) Uani 1 1 d . . . . .
C14 C 0.5952(4) 0.2454(2) 0.58147(14) 0.0401(9) Uani 1 1 d . . . . .
H7 H 0.545765 0.226710 0.611942 0.048 Uiso 1 1 calc R U . . .
C15 C 0.6691(4) 0.2007(2) 0.54287(14) 0.0398(9) Uani 1 1 d . . . . .
H8 H 0.679988 0.145053 0.541035 0.048 Uiso 1 1 calc R U . . .
C16 C 0.7282(4) 0.2540(2) 0.50495(14) 0.0340(8) Uani 1 1 d . . . . .
C17 C 0.9855(4) 0.4625(2) 0.37888(13) 0.0342(8) Uani 1 1 d . . . . .
C18 C 0.7255(4) 0.6235(2) 0.51959(13) 0.0343(8) Uani 1 1 d . . . . .
C19 C 0.5338(4) 0.3927(2) 0.59521(14) 0.0366(9) Uani 1 1 d . . . . .
C20 C 0.8063(4) 0.2310(2) 0.45777(14) 0.0335(8) Uani 1 1 d . . . . .
C21 C 1.0703(4) 0.4792(2) 0.32768(13) 0.0355(9) Uani 1 1 d . . . . .
C22 C 1.2172(4) 0.4678(2) 0.32338(15) 0.0436(10) Uani 1 1 d . . . . .
H9 H 1.267235 0.453943 0.353521 0.052 Uiso 1 1 calc R U . . .
C23 C 1.2909(4) 0.4765(2) 0.27488(16) 0.0469(10) Uani 1 1 d . . . . .
H10 H 1.391330 0.466757 0.272196 0.056 Uiso 1 1 calc R U . . .
C24 C 1.2209(5) 0.4994(2) 0.23011(15) 0.0430(10) Uani 1 1 d . . . . .
C25 C 1.0748(5) 0.5105(3) 0.23425(15) 0.0541(12) Uani 1 1 d . . . . .
H11 H 1.025408 0.524995 0.204044 0.065 Uiso 1 1 calc R U . . .
C26 C 0.9993(5) 0.5004(3) 0.28260(15) 0.0521(11) Uani 1 1 d . . . . .
H12 H 0.898990 0.508058 0.284903 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7092(4) 0.7089(2) 0.53389(13) 0.0321(8) Uani 1 1 d . . . . .
C28 C 0.6871(4) 0.7712(2) 0.49611(14) 0.0408(9) Uani 1 1 d . . . . .
H13 H 0.684938 0.759693 0.460641 0.049 Uiso 1 1 calc R U . . .
C29 C 0.6683(4) 0.8499(2) 0.51009(15) 0.0428(10) Uani 1 1 d . . . . .
H14 H 0.651579 0.891404 0.484330 0.051 Uiso 1 1 calc R U . . .
C30 C 0.6742(4) 0.8671(2) 0.56193(14) 0.0367(9) Uani 1 1 d . . . . .
C31 C 0.6999(4) 0.8054(2) 0.59998(15) 0.0447(10) Uani 1 1 d . . . . .
H15 H 0.705256 0.817028 0.635211 0.054 Uiso 1 1 calc R U . . .
C32 C 0.7174(4) 0.7269(2) 0.58576(15) 0.0431(10) Uani 1 1 d . . . . .
H16 H 0.735100 0.685437 0.611498 0.052 Uiso 1 1 calc R U . . .
C33 C 0.4451(4) 0.3776(2) 0.64514(14) 0.0379(9) Uani 1 1 d . . . . .
C34 C 0.3243(4) 0.3432(2) 0.64657(14) 0.0449(10) Uani 1 1 d . . . . .
H17 H 0.292072 0.331146 0.614862 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2506(5) 0.3263(3) 0.69402(16) 0.0538(11) Uani 1 1 d . . . . .
H18 H 0.170272 0.301811 0.694167 0.065 Uiso 1 1 calc R U . . .
C36 C 0.2934(4) 0.3449(2) 0.74118(15) 0.0458(10) Uani 1 1 d . . . . .
C37 C 0.4114(5) 0.3807(3) 0.74054(16) 0.0572(12) Uani 1 1 d . . . . .
H19 H 0.441484 0.394205 0.772277 0.069 Uiso 1 1 calc R U . . .
C38 C 0.4855(5) 0.3967(3) 0.69283(15) 0.0543(12) Uani 1 1 d . . . . .
H20 H 0.565703 0.421307 0.692816 0.065 Uiso 1 1 calc R U . . .
C39 C 0.8243(4) 0.1456(2) 0.44280(13) 0.0355(9) Uani 1 1 d . . . . .
C40 C 0.7142(5) 0.1181(2) 0.42243(16) 0.0497(11) Uani 1 1 d . . . . .
H21 H 0.625823 0.152150 0.419577 0.060 Uiso 1 1 calc R U . . .
C41 C 0.7335(5) 0.0407(2) 0.40628(16) 0.0497(11) Uani 1 1 d . . . . .
H22 H 0.658043 0.022614 0.392527 0.060 Uiso 1 1 calc R U . . .
C42 C 0.8633(4) -0.0108(2) 0.41014(14) 0.0374(9) Uani 1 1 d . . . . .
C43 C 0.9727(5) 0.0159(2) 0.43132(15) 0.0443(10) Uani 1 1 d . . . . .
H23 H 1.060534 -0.018506 0.434672 0.053 Uiso 1 1 calc R U . . .
C44 C 0.9525(4) 0.0936(2) 0.44765(15) 0.0427(10) Uani 1 1 d . . . . .
H24 H 1.027143 0.111184 0.462265 0.051 Uiso 1 1 calc R U . . .
C45 C 1.3076(5) 0.5105(3) 0.17939(16) 0.0550(12) Uani 1 1 d . . . . .
O1 O 1.4353(4) 0.5068(2) 0.17548(12) 0.0816(11) Uani 1 1 d . . . . .
O2 O 1.2299(3) 0.5242(2) 0.13777(10) 0.0657(9) Uani 1 1 d . . . . .
C46 C 1.3104(5) 0.5334(3) 0.08691(16) 0.0723(15) Uani 1 1 d . . . . .
H25 H 1.377390 0.483906 0.078940 0.087 Uiso 1 1 calc R U . . .
H26 H 1.365193 0.576364 0.087652 0.087 Uiso 1 1 calc R U . . .
C47 C 1.2071(6) 0.5524(4) 0.04607(16) 0.0790(16) Uani 1 1 d . . . . .
H27 H 1.144591 0.603618 0.053261 0.095 Uiso 1 1 calc R U . . .
H28 H 1.147216 0.511409 0.047864 0.095 Uiso 1 1 calc R U . . .
C48 C 1.2832(5) 0.5569(3) -0.00940(16) 0.0753(15) Uani 1 1 d . . . . .
H29 H 1.345168 0.596874 -0.010618 0.090 Uiso 1 1 calc R U . . .
H30 H 1.344247 0.505297 -0.016574 0.090 Uiso 1 1 calc R U . . .
C49 C 1.1816(6) 0.5782(4) -0.05223(18) 0.0836(17) Uani 1 1 d . . . . .
H31 H 1.121789 0.630210 -0.045190 0.100 Uiso 1 1 calc R U . . .
H32 H 1.118473 0.538817 -0.050355 0.100 Uiso 1 1 calc R U . . .
C50 C 1.2543(5) 0.5816(3) -0.10784(17) 0.0759(15) Uani 1 1 d . . . . .
H33 H 1.311781 0.529296 -0.115709 0.091 Uiso 1 1 calc R U . . .
H34 H 1.318954 0.620273 -0.109956 0.091 Uiso 1 1 calc R U . . .
C51 C 1.1469(6) 0.6053(4) -0.14875(19) 0.0867(17) Uani 1 1 d . . . . .
H35 H 1.090396 0.657898 -0.140968 0.104 Uiso 1 1 calc R U . . .
H36 H 1.081369 0.567106 -0.146050 0.104 Uiso 1 1 calc R U . . .
C52 C 1.2169(6) 0.6080(4) -0.20508(19) 0.0860(17) Uani 1 1 d . . . . .
H37 H 1.141531 0.617388 -0.229354 0.103 Uiso 1 1 calc R U . . .
H38 H 1.275534 0.555749 -0.212194 0.103 Uiso 1 1 calc R U . . .
C53 C 1.3111(6) 0.6720(3) -0.21718(18) 0.0829(17) Uani 1 1 d . . . . .
H39 H 1.259640 0.722443 -0.203139 0.099 Uiso 1 1 calc R U . . .
H40 H 1.398097 0.656238 -0.198875 0.099 Uiso 1 1 calc R U . . .
C54 C 1.3524(6) 0.6849(4) -0.27464(19) 0.0887(18) Uani 1 1 d . . . . .
H41 H 1.265689 0.707701 -0.291749 0.106 Uiso 1 1 calc R U . . .
H42 H 1.389607 0.632730 -0.289466 0.106 Uiso 1 1 calc R U . . .
C55 C 1.4620(8) 0.7381(4) -0.2892(2) 0.114(2) Uani 1 1 d . . . . .
H43 H 1.551520 0.713082 -0.274699 0.137 Uiso 1 1 calc R U . . .
H44 H 1.480393 0.740822 -0.327671 0.137 Uiso 1 1 calc R U . . .
C56 C 1.4228(9) 0.8191(4) -0.2711(3) 0.146(3) Uani 1 1 d . . . . .
H105 H 1.408177 0.817571 -0.232881 0.219 Uiso 1 1 calc R U . . .
H106 H 1.335251 0.845164 -0.285691 0.219 Uiso 1 1 calc R U . . .
H107 H 1.498709 0.848464 -0.282580 0.219 Uiso 1 1 calc R U . . .
C57 C 0.6522(4) 0.9532(2) 0.57551(16) 0.0439(10) Uani 1 1 d . . . . .
O3 O 0.6533(4) 1.00723(16) 0.54371(11) 0.0651(9) Uani 1 1 d . . . . .
O4 O 0.6274(3) 0.96227(15) 0.62754(11) 0.0546(8) Uani 1 1 d . . . . .
C58 C 0.5934(6) 1.0446(2) 0.64425(18) 0.0666(14) Uani 1 1 d . . . . .
H45 H 0.525674 1.077081 0.621699 0.080 Uiso 1 1 calc R U . . .
H46 H 0.680179 1.067872 0.642199 0.080 Uiso 1 1 calc R U . . .
C59 C 0.5272(7) 1.0410(3) 0.7014(2) 0.0896(19) Uani 1 1 d . . . . .
H47 H 0.449976 1.010004 0.703505 0.107 Uiso 1 1 calc R U . . .
H48 H 0.599894 1.013516 0.723945 0.107 Uiso 1 1 calc R U . . .
C60 C 0.4701(7) 1.1206(3) 0.7209(2) 0.101(2) Uani 1 1 d . . . . .
H49 H 0.393897 1.147087 0.699500 0.121 Uiso 1 1 calc R U . . .
H50 H 0.546106 1.152505 0.717209 0.121 Uiso 1 1 calc R U . . .
C61 C 0.4086(9) 1.1162(5) 0.7811(3) 0.130(3) Uani 1 1 d . . . . .
H51 H 0.485787 1.090600 0.802401 0.156 Uiso 1 1 calc R U . . .
H52 H 0.375784 1.170505 0.793099 0.156 Uiso 1 1 calc R U . . .
C62 C 0.2838(10) 1.0697(5) 0.7906(3) 0.146(3) Uani 1 1 d . . . . .
H53 H 0.321068 1.012526 0.788135 0.175 Uiso 1 1 calc R U . . .
H54 H 0.217611 1.085796 0.763347 0.175 Uiso 1 1 calc R U . . .
C63 C 0.2003(10) 1.0863(6) 0.8475(3) 0.159(4) Uani 1 1 d . . . . .
H55 H 0.160308 1.143344 0.848972 0.191 Uiso 1 1 calc R U . . .
H56 H 0.120197 1.057356 0.851680 0.191 Uiso 1 1 calc R U . . .
C64 C 0.2871(9) 1.0635(5) 0.8911(3) 0.136(3) Uani 1 1 d . . . . .
H57 H 0.361280 1.096434 0.889106 0.163 Uiso 1 1 calc R U . . .
H58 H 0.334817 1.007846 0.887771 0.163 Uiso 1 1 calc R U . . .
C65 C 0.2011(9) 1.0722(5) 0.9453(3) 0.141(3) Uani 1 1 d . . . . .
H59 H 0.154785 1.128060 0.948656 0.169 Uiso 1 1 calc R U . . .
H60 H 0.125624 1.040182 0.946783 0.169 Uiso 1 1 calc R U . . .
C66 C 0.2864(10) 1.0479(5) 0.9906(3) 0.149(3) Uani 1 1 d . . . . .
H61 H 0.358070 1.082280 0.989697 0.179 Uiso 1 1 calc R U . . .
H62 H 0.338109 0.993433 0.985295 0.179 Uiso 1 1 calc R U . . .
C67 C 0.2105(10) 1.0495(6) 1.0448(3) 0.155(3) Uani 1 1 d . . . . .
H63 H 0.163768 1.104580 1.051113 0.186 Uiso 1 1 calc R U . . .
H64 H 0.134902 1.017687 1.045246 0.186 Uiso 1 1 calc R U . . .
C68 C 0.2959(12) 1.0207(6) 1.0889(3) 0.189(4) Uani 1 1 d . . . . .
H108 H 0.363081 1.055897 1.092217 0.284 Uiso 1 1 calc R U . . .
H109 H 0.347795 0.967299 1.082463 0.284 Uiso 1 1 calc R U . . .
H110 H 0.233428 1.019869 1.121158 0.284 Uiso 1 1 calc R U . . .
C69 C 0.2098(6) 0.3264(3) 0.79171(18) 0.0620(13) Uani 1 1 d . . . . .
O5 O 0.1058(4) 0.2964(3) 0.79447(13) 0.1024(14) Uani 1 1 d . . . . .
O6 O 0.2620(4) 0.3476(2) 0.83370(12) 0.0834(11) Uani 1 1 d . . . . .
C70 C 0.1863(7) 0.3336(5) 0.88479(18) 0.111(2) Uani 1 1 d . . . . .
H65 H 0.103223 0.376121 0.890830 0.133 Uiso 1 1 calc R U . . .
H66 H 0.152263 0.282804 0.885292 0.133 Uiso 1 1 calc R U . . .
C71 C 0.2813(6) 0.3314(4) 0.92631(18) 0.0871(18) Uani 1 1 d . . . . .
H67 H 0.317054 0.381749 0.924455 0.105 Uiso 1 1 calc R U . . .
H68 H 0.363654 0.288524 0.919708 0.105 Uiso 1 1 calc R U . . .
C72 C 0.2140(6) 0.3187(4) 0.98068(18) 0.096(2) Uani 1 1 d . . . . .
H69 H 0.133818 0.362873 0.987021 0.116 Uiso 1 1 calc R U . . .
H70 H 0.173512 0.269921 0.981226 0.116 Uiso 1 1 calc R U . . .
C73 C 0.3026(7) 0.3120(4) 1.0257(2) 0.098(2) Uani 1 1 d . . . . .
H71 H 0.384371 0.268816 1.019006 0.118 Uiso 1 1 calc R U . . .
H72 H 0.340400 0.361435 1.026049 0.118 Uiso 1 1 calc R U . . .
C74 C 0.2344(7) 0.2969(4) 1.07902(19) 0.102(2) Uani 1 1 d . . . . .
H73 H 0.197995 0.247006 1.078580 0.122 Uiso 1 1 calc R U . . .
H74 H 0.151336 0.339493 1.085158 0.122 Uiso 1 1 calc R U . . .
C75 C 0.3196(7) 0.2912(4) 1.1254(2) 0.106(2) Uani 1 1 d . . . . .
H75 H 0.349724 0.342598 1.127888 0.127 Uiso 1 1 calc R U . . .
H76 H 0.406311 0.251300 1.118528 0.127 Uiso 1 1 calc R U . . .
C76 C 0.2472(8) 0.2699(5) 1.1785(2) 0.118(2) Uani 1 1 d . . . . .
H77 H 0.316516 0.267490 1.204668 0.142 Uiso 1 1 calc R U . . .
H78 H 0.169021 0.314149 1.187409 0.142 Uiso 1 1 calc R U . . .
C77 C 0.1890(8) 0.1969(4) 1.1851(2) 0.114(2) Uani 1 1 d . . . . .
H79 H 0.265756 0.153768 1.172927 0.137 Uiso 1 1 calc R U . . .
H80 H 0.115074 0.201663 1.160440 0.137 Uiso 1 1 calc R U . . .
C78 C 0.1267(9) 0.1692(4) 1.2361(2) 0.123(3) Uani 1 1 d . . . . .
H81 H 0.048405 0.211130 1.248775 0.148 Uiso 1 1 calc R U . . .
H82 H 0.199688 0.162817 1.261248 0.148 Uiso 1 1 calc R U . . .
C79 C 0.0697(11) 0.0919(6) 1.2371(3) 0.179(4) Uani 1 1 d . . . . .
H83 H -0.011816 0.100999 1.215603 0.215 Uiso 1 1 calc R U . . .
H84 H 0.144019 0.052233 1.219601 0.215 Uiso 1 1 calc R U . . .
C80 C 0.0269(11) 0.0591(5) 1.2850(3) 0.173(4) Uani 1 1 d . . . . .
H111 H -0.062973 0.090288 1.298823 0.259 Uiso 1 1 calc R U . . .
H112 H 0.098811 0.058870 1.309299 0.259 Uiso 1 1 calc R U . . .
H113 H 0.014396 0.004843 1.280642 0.259 Uiso 1 1 calc R U . . .
C81 C 0.8807(5) -0.0924(2) 0.38964(15) 0.0456(10) Uani 1 1 d . . . . .
O7 O 0.7849(3) -0.12085(18) 0.37532(13) 0.0679(9) Uani 1 1 d . . . . .
O8 O 1.0163(3) -0.13068(15) 0.38867(11) 0.0538(8) Uani 1 1 d . . . . .
C82 C 1.0515(5) -0.2089(2) 0.36653(17) 0.0565(12) Uani 1 1 d D . . . .
H85 H 0.964455 -0.231618 0.366789 0.068 Uiso 1 1 calc R U . . .
H86 H 1.117625 -0.244374 0.388260 0.068 Uiso 1 1 calc R U . . .
C83 C 1.1177(8) -0.2039(4) 0.3120(3) 0.121(3) Uani 1 1 d D . . . .
H117 H 1.045881 -0.171429 0.291027 0.145 Uiso 0.617(8) 1 calc R U P A 1
H118 H 1.195241 -0.173659 0.312587 0.145 Uiso 0.617(8) 1 calc R U P A 1
H119 H 1.202875 -0.180864 0.315335 0.145 Uiso 0.383(8) 1 calc R U P A 2
H120 H 1.153538 -0.259530 0.303371 0.145 Uiso 0.383(8) 1 calc R U P A 2
C84 C 1.1738(10) -0.2724(6) 0.2841(4) 0.095(4) Uani 0.617(8) 1 d D . P A 1
H87 H 1.092719 -0.298709 0.280465 0.114 Uiso 0.617(8) 1 calc R U P A 1
H88 H 1.235137 -0.307377 0.307726 0.114 Uiso 0.617(8) 1 calc R U P A 1
C85 C 1.2514(17) -0.2743(9) 0.2346(5) 0.163(7) Uani 0.617(8) 1 d D . P A 1
H89 H 1.347804 -0.268291 0.241490 0.196 Uiso 0.617(8) 1 calc R U P A 1
H90 H 1.259986 -0.329153 0.223654 0.196 Uiso 0.617(8) 1 calc R U P A 1
C86 C 1.2258(14) -0.2337(8) 0.1963(4) 0.202(6) Uani 1 1 d D . . . .
H121 H 1.219673 -0.178850 0.206772 0.242 Uiso 0.617(8) 1 calc R U P A 1
H122 H 1.128767 -0.238776 0.189578 0.242 Uiso 0.617(8) 1 calc R U P A 1
H123 H 1.148216 -0.262972 0.193102 0.242 Uiso 0.383(8) 1 calc R U P A 2
H124 H 1.288555 -0.266373 0.220560 0.242 Uiso 0.383(8) 1 calc R U P A 2
C87 C 1.3124(11) -0.2390(6) 0.1425(3) 0.166(4) Uani 1 1 d D . . . .
H91 H 1.385755 -0.205598 0.141600 0.199 Uiso 1 1 calc R U . . .
H92 H 1.360912 -0.294114 0.137588 0.199 Uiso 1 1 calc R U . . .
C88 C 1.2200(9) -0.2123(5) 0.0978(3) 0.144(3) Uani 1 1 d . . . . .
H93 H 1.170063 -0.157693 0.103778 0.173 Uiso 1 1 calc R U . . .
H94 H 1.147277 -0.246152 0.099188 0.173 Uiso 1 1 calc R U . . .
C89 C 1.2956(8) -0.2141(5) 0.0430(3) 0.125(3) Uani 1 1 d . . . . .
H95 H 1.367142 -0.179463 0.041419 0.150 Uiso 1 1 calc R U . . .
H96 H 1.347063 -0.268500 0.037266 0.150 Uiso 1 1 calc R U . . .
C90 C 1.2034(9) -0.1890(5) -0.0014(3) 0.133(3) Uani 1 1 d . . . . .
H97 H 1.151115 -0.134844 0.004497 0.159 Uiso 1 1 calc R U . . .
H98 H 1.132721 -0.224088 -0.000162 0.159 Uiso 1 1 calc R U . . .
C91 C 1.2800(9) -0.1900(5) -0.0559(3) 0.130(3) Uani 1 1 d . . . . .
H99 H 1.332007 -0.244228 -0.061977 0.156 Uiso 1 1 calc R U . . .
H100 H 1.350860 -0.155025 -0.057241 0.156 Uiso 1 1 calc R U . . .
C92 C 1.1846(10) -0.1641(5) -0.1006(3) 0.163(4) Uani 1 1 d . . . . .
H114 H 1.132077 -0.110582 -0.095043 0.245 Uiso 1 1 calc R U . . .
H115 H 1.117971 -0.200414 -0.101245 0.245 Uiso 1 1 calc R U . . .
H116 H 1.243143 -0.164816 -0.133893 0.245 Uiso 1 1 calc R U . . .
C93 C 1.071(2) -0.1718(12) 0.2701(6) 0.127(8) Uiso 0.383(8) 1 d D . P A 2
H101 H 1.027536 -0.116533 0.277486 0.153 Uiso 0.383(8) 1 calc R U P A 2
H102 H 0.993935 -0.198601 0.262219 0.153 Uiso 0.383(8) 1 calc R U P A 2
C94 C 1.1647(17) -0.1697(9) 0.2230(6) 0.089(5) Uiso 0.383(8) 1 d D . P A 2
H103 H 1.111423 -0.132904 0.197989 0.106 Uiso 0.383(8) 1 calc R U P A 2
H104 H 1.242779 -0.144270 0.231853 0.106 Uiso 0.383(8) 1 calc R U P A 2


_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 1.998(3) . ?
Cu1 N3 1.998(3) . ?
Cu1 N2 2.003(3) . ?
Cu1 N4 2.008(3) . ?
N1 C4 1.371(4) . ?
N1 C1 1.380(4) . ?
C1 C20 1.396(5) . ?
C1 C2 1.438(5) . ?
C2 C3 1.347(5) . ?
C3 C4 1.445(5) . ?
C4 C17 1.394(5) . ?
N2 C5 1.368(4) . ?
N2 C8 1.386(4) . ?
C5 C17 1.406(5) . ?
C5 C6 1.440(5) . ?
C6 C7 1.345(5) . ?
C7 C8 1.453(5) . ?
C8 C18 1.398(5) . ?
N3 C12 1.373(4) . ?
N3 C9 1.376(4) . ?
C9 C18 1.411(5) . ?
C9 C10 1.434(5) . ?
C10 C11 1.350(5) . ?
C11 C12 1.427(5) . ?
C12 C19 1.412(5) . ?
N4 C13 1.373(4) . ?
N4 C16 1.376(4) . ?
C13 C19 1.387(5) . ?
C13 C14 1.448(5) . ?
C14 C15 1.345(5) . ?
C15 C16 1.437(5) . ?
C16 C20 1.390(5) . ?
C17 C21 1.509(5) . ?
C18 C27 1.500(5) . ?
C19 C33 1.496(5) . ?
C20 C39 1.505(5) . ?
C21 C22 1.377(5) . ?
C21 C26 1.388(5) . ?
C22 C23 1.377(5) . ?
C23 C24 1.380(5) . ?
C24 C25 1.368(6) . ?
C24 C45 1.489(5) . ?
C25 C26 1.385(5) . ?
C27 C32 1.389(5) . ?
C27 C28 1.393(5) . ?
C28 C29 1.387(5) . ?
C29 C30 1.380(5) . ?
C30 C31 1.393(5) . ?
C30 C57 1.504(5) . ?
C31 C32 1.387(5) . ?
C33 C38 1.386(5) . ?
C33 C34 1.386(5) . ?
C34 C35 1.382(5) . ?
C35 C36 1.380(5) . ?
C36 C37 1.377(6) . ?
C36 C69 1.497(6) . ?
C37 C38 1.386(5) . ?
C39 C40 1.385(5) . ?
C39 C44 1.387(5) . ?
C40 C41 1.383(5) . ?
C41 C42 1.390(5) . ?
C42 C43 1.381(5) . ?
C42 C81 1.493(5) . ?
C43 C44 1.389(5) . ?
C45 O1 1.205(5) . ?
C45 O2 1.340(5) . ?
O2 C46 1.458(5) . ?
C46 C47 1.486(6) . ?
C47 C48 1.531(6) . ?
C48 C49 1.516(6) . ?
C49 C50 1.520(6) . ?
C50 C51 1.521(7) . ?
C51 C52 1.526(6) . ?
C52 C53 1.539(7) . ?
C53 C54 1.494(6) . ?
C54 C55 1.516(8) . ?
C55 C56 1.456(8) . ?
C57 O3 1.193(4) . ?
C57 O4 1.338(4) . ?
O4 C58 1.463(4) . ?
C58 C59 1.534(6) . ?
C59 C60 1.466(6) . ?
C60 C61 1.593(8) . ?
C61 C62 1.544(10) . ?
C62 C63 1.600(9) . ?
C63 C64 1.445(9) . ?
C64 C65 1.538(9) . ?
C65 C66 1.475(10) . ?
C66 C67 1.496(10) . ?
C67 C68 1.462(11) . ?
C69 O5 1.194(5) . ?
C69 O6 1.321(5) . ?
O6 C70 1.457(5) . ?
C70 C71 1.455(7) . ?
C71 C72 1.492(6) . ?
C72 C73 1.479(7) . ?
C73 C74 1.479(7) . ?
C74 C75 1.489(7) . ?
C75 C76 1.516(8) . ?
C76 C77 1.453(8) . ?
C77 C78 1.466(8) . ?
C78 C79 1.517(10) . ?
C79 C80 1.371(9) . ?
C81 O7 1.209(5) . ?
C81 O8 1.339(5) . ?
O8 C82 1.452(4) . ?
C82 C83 1.476(6) . ?
C83 C93 1.254(12) . ?
C83 C84 1.399(8) . ?
C84 C85 1.400(11) . ?
C85 C86 1.182(11) . ?
C86 C94 1.334(11) . ?
C86 C87 1.532(9) . ?
C87 C88 1.507(11) . ?
C88 C89 1.509(9) . ?
C89 C90 1.497(9) . ?
C90 C91 1.506(9) . ?
C91 C92 1.523(10) . ?
C93 C94 1.428(13) . ?

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 N3 175.35(12) . . ?
N1 Cu1 N2 89.74(11) . . ?
N3 Cu1 N2 90.07(11) . . ?
N1 Cu1 N4 90.30(11) . . ?
N3 Cu1 N4 90.24(11) . . ?
N2 Cu1 N4 175.68(12) . . ?
C4 N1 C1 105.8(3) . . ?
C4 N1 Cu1 127.0(2) . . ?
C1 N1 Cu1 126.7(2) . . ?
N1 C1 C20 125.5(3) . . ?
N1 C1 C2 109.7(3) . . ?
C20 C1 C2 124.7(3) . . ?
C3 C2 C1 107.6(3) . . ?
C2 C3 C4 106.6(3) . . ?
N1 C4 C17 125.2(3) . . ?
N1 C4 C3 110.3(3) . . ?
C17 C4 C3 124.3(3) . . ?
C5 N2 C8 106.4(3) . . ?
C5 N2 Cu1 127.1(2) . . ?
C8 N2 Cu1 125.9(2) . . ?
N2 C5 C17 124.7(3) . . ?
N2 C5 C6 110.1(3) . . ?
C17 C5 C6 125.0(3) . . ?
C7 C6 C5 107.2(3) . . ?
C6 C7 C8 107.4(3) . . ?
N2 C8 C18 125.7(3) . . ?
N2 C8 C7 108.7(3) . . ?
C18 C8 C7 125.2(3) . . ?
C12 N3 C9 105.9(3) . . ?
C12 N3 Cu1 126.5(2) . . ?
C9 N3 Cu1 126.9(2) . . ?
N3 C9 C18 125.1(3) . . ?
N3 C9 C10 109.7(3) . . ?
C18 C9 C10 125.0(3) . . ?
C11 C10 C9 106.8(3) . . ?
C10 C11 C12 107.6(3) . . ?
N3 C12 C19 125.2(3) . . ?
N3 C12 C11 109.7(3) . . ?
C19 C12 C11 125.0(3) . . ?
C13 N4 C16 106.2(3) . . ?
C13 N4 Cu1 126.8(2) . . ?
C16 N4 Cu1 126.7(2) . . ?
N4 C13 C19 125.7(3) . . ?
N4 C13 C14 109.2(3) . . ?
C19 C13 C14 125.0(3) . . ?
C15 C14 C13 107.5(3) . . ?
C14 C15 C16 106.9(3) . . ?
N4 C16 C20 125.4(3) . . ?
N4 C16 C15 110.0(3) . . ?
C20 C16 C15 124.5(3) . . ?
C4 C17 C5 123.6(3) . . ?
C4 C17 C21 116.8(3) . . ?
C5 C17 C21 119.6(3) . . ?
C8 C18 C9 122.6(3) . . ?
C8 C18 C27 119.0(3) . . ?
C9 C18 C27 118.4(3) . . ?
C13 C19 C12 123.6(3) . . ?
C13 C19 C33 118.3(3) . . ?
C12 C19 C33 118.0(3) . . ?
C16 C20 C1 124.2(3) . . ?
C16 C20 C39 119.0(3) . . ?
C1 C20 C39 116.7(3) . . ?
C22 C21 C26 118.8(3) . . ?
C22 C21 C17 121.8(3) . . ?
C26 C21 C17 119.2(4) . . ?
C21 C22 C23 119.9(4) . . ?
C22 C23 C24 121.6(4) . . ?
C25 C24 C23 118.5(4) . . ?
C25 C24 C45 122.9(4) . . ?
C23 C24 C45 118.5(4) . . ?
C24 C25 C26 120.5(4) . . ?
C25 C26 C21 120.6(4) . . ?
C32 C27 C28 118.7(3) . . ?
C32 C27 C18 119.8(3) . . ?
C28 C27 C18 121.5(3) . . ?
C29 C28 C27 120.9(3) . . ?
C30 C29 C28 119.8(3) . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 C57 118.2(3) . . ?
C31 C30 C57 121.9(3) . . ?
C32 C31 C30 119.9(4) . . ?
C31 C32 C27 120.7(4) . . ?
C38 C33 C34 117.4(3) . . ?
C38 C33 C19 119.5(4) . . ?
C34 C33 C19 123.1(3) . . ?
C35 C34 C33 120.9(4) . . ?
C36 C35 C34 120.9(4) . . ?
C37 C36 C35 119.1(4) . . ?
C37 C36 C69 121.6(4) . . ?
C35 C36 C69 119.3(4) . . ?
C36 C37 C38 119.6(4) . . ?
C37 C38 C33 122.1(4) . . ?
C40 C39 C44 118.6(3) . . ?
C40 C39 C20 120.5(3) . . ?
C44 C39 C20 120.8(3) . . ?
C41 C40 C39 120.4(4) . . ?
C40 C41 C42 120.8(4) . . ?
C43 C42 C41 119.2(3) . . ?
C43 C42 C81 122.3(4) . . ?
C41 C42 C81 118.5(4) . . ?
C42 C43 C44 119.8(4) . . ?
C39 C44 C43 121.2(4) . . ?
O1 C45 O2 122.7(4) . . ?
O1 C45 C24 124.0(4) . . ?
O2 C45 C24 113.3(4) . . ?
C45 O2 C46 115.5(4) . . ?
O2 C46 C47 108.0(4) . . ?
C46 C47 C48 111.6(4) . . ?
C49 C48 C47 113.4(4) . . ?
C48 C49 C50 114.5(4) . . ?
C49 C50 C51 112.0(4) . . ?
C50 C51 C52 113.1(5) . . ?
C51 C52 C53 115.2(5) . . ?
C54 C53 C52 113.7(5) . . ?
C53 C54 C55 116.7(5) . . ?
C56 C55 C54 115.6(6) . . ?
O3 C57 O4 123.9(4) . . ?
O3 C57 C30 124.2(4) . . ?
O4 C57 C30 111.9(3) . . ?
C57 O4 C58 115.8(3) . . ?
O4 C58 C59 106.2(4) . . ?
C60 C59 C58 112.0(5) . . ?
C59 C60 C61 111.5(5) . . ?
C62 C61 C60 113.2(6) . . ?
C61 C62 C63 110.9(7) . . ?
C64 C63 C62 114.4(7) . . ?
C63 C64 C65 113.3(7) . . ?
C66 C65 C64 114.6(7) . . ?
C65 C66 C67 118.4(8) . . ?
C68 C67 C66 117.5(9) . . ?
O5 C69 O6 122.7(4) . . ?
O5 C69 C36 124.4(5) . . ?
O6 C69 C36 113.0(4) . . ?
C69 O6 C70 117.1(4) . . ?
C71 C70 O6 109.8(5) . . ?
C70 C71 C72 114.5(5) . . ?
C73 C72 C71 119.0(5) . . ?
C74 C73 C72 118.0(5) . . ?
C73 C74 C75 119.4(5) . . ?
C74 C75 C76 117.0(6) . . ?
C77 C76 C75 119.3(6) . . ?
C76 C77 C78 122.5(6) . . ?
C77 C78 C79 116.7(6) . . ?
C80 C79 C78 118.4(8) . . ?
O7 C81 O8 123.6(4) . . ?
O7 C81 C42 124.6(4) . . ?
O8 C81 C42 111.8(4) . . ?
C81 O8 C82 118.1(3) . . ?
O8 C82 C83 110.8(4) . . ?
C93 C83 C82 132.6(11) . . ?
C84 C83 C82 121.4(7) . . ?
C83 C84 C85 125.7(10) . . ?
C86 C85 C84 128.7(14) . . ?
C85 C86 C87 127.0(13) . . ?
C94 C86 C87 129.5(12) . . ?
C88 C87 C86 112.2(9) . . ?
C87 C88 C89 116.3(7) . . ?
C90 C89 C88 116.3(7) . . ?
C89 C90 C91 115.9(7) . . ?
C90 C91 C92 115.2(7) . . ?
C83 C93 C94 120.5(16) . . ?
C86 C94 C93 124.3(15) . . ?

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
C4 N1 C1 C20 177.9(4) . . . . ?
Cu1 N1 C1 C20 -10.0(5) . . . . ?
C4 N1 C1 C2 -1.2(4) . . . . ?
Cu1 N1 C1 C2 170.9(3) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
C20 C1 C2 C3 -179.3(4) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C1 N1 C4 C17 -172.8(4) . . . . ?
Cu1 N1 C4 C17 15.1(5) . . . . ?
C1 N1 C4 C3 2.1(4) . . . . ?
Cu1 N1 C4 C3 -169.9(2) . . . . ?
C2 C3 C4 N1 -2.3(4) . . . . ?
C2 C3 C4 C17 172.7(4) . . . . ?
C8 N2 C5 C17 -172.2(3) . . . . ?
Cu1 N2 C5 C17 16.5(5) . . . . ?
C8 N2 C5 C6 3.5(4) . . . . ?
Cu1 N2 C5 C6 -167.9(2) . . . . ?
N2 C5 C6 C7 -1.1(4) . . . . ?
C17 C5 C6 C7 174.6(4) . . . . ?
C5 C6 C7 C8 -1.7(4) . . . . ?
C5 N2 C8 C18 168.7(3) . . . . ?
Cu1 N2 C8 C18 -19.8(5) . . . . ?
C5 N2 C8 C7 -4.4(4) . . . . ?
Cu1 N2 C8 C7 167.0(2) . . . . ?
C6 C7 C8 N2 3.9(4) . . . . ?
C6 C7 C8 C18 -169.3(4) . . . . ?
C12 N3 C9 C18 170.1(3) . . . . ?
Cu1 N3 C9 C18 -18.6(5) . . . . ?
C12 N3 C9 C10 -5.1(4) . . . . ?
Cu1 N3 C9 C10 166.2(2) . . . . ?
N3 C9 C10 C11 3.7(4) . . . . ?
C18 C9 C10 C11 -171.5(3) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C9 N3 C12 C19 -173.2(3) . . . . ?
Cu1 N3 C12 C19 15.5(5) . . . . ?
C9 N3 C12 C11 4.6(4) . . . . ?
Cu1 N3 C12 C11 -166.7(2) . . . . ?
C10 C11 C12 N3 -2.4(4) . . . . ?
C10 C11 C12 C19 175.4(4) . . . . ?
C16 N4 C13 C19 -173.8(4) . . . . ?
Cu1 N4 C13 C19 11.6(6) . . . . ?
C16 N4 C13 C14 3.0(4) . . . . ?
Cu1 N4 C13 C14 -171.6(2) . . . . ?
N4 C13 C14 C15 -2.5(4) . . . . ?
C19 C13 C14 C15 174.4(4) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C13 N4 C16 C20 175.2(4) . . . . ?
Cu1 N4 C16 C20 -10.2(5) . . . . ?
C13 N4 C16 C15 -2.5(4) . . . . ?
Cu1 N4 C16 C15 172.1(2) . . . . ?
C14 C15 C16 N4 1.0(4) . . . . ?
C14 C15 C16 C20 -176.7(4) . . . . ?
N1 C4 C17 C5 -3.3(6) . . . . ?
C3 C4 C17 C5 -177.6(4) . . . . ?
N1 C4 C17 C21 178.2(3) . . . . ?
C3 C4 C17 C21 4.0(6) . . . . ?
N2 C5 C17 C4 -13.2(6) . . . . ?
C6 C5 C17 C4 171.8(4) . . . . ?
N2 C5 C17 C21 165.2(3) . . . . ?
C6 C5 C17 C21 -9.8(6) . . . . ?
N2 C8 C18 C9 10.0(6) . . . . ?
C7 C8 C18 C9 -178.0(3) . . . . ?
N2 C8 C18 C27 -170.2(3) . . . . ?
C7 C8 C18 C27 1.9(6) . . . . ?
N3 C9 C18 C8 10.2(6) . . . . ?
C10 C9 C18 C8 -175.3(4) . . . . ?
N3 C9 C18 C27 -169.6(3) . . . . ?
C10 C9 C18 C27 4.9(5) . . . . ?
N4 C13 C19 C12 -3.7(6) . . . . ?
C14 C13 C19 C12 179.9(4) . . . . ?
N4 C13 C19 C33 -179.8(3) . . . . ?
C14 C13 C19 C33 3.8(6) . . . . ?
N3 C12 C19 C13 -10.6(6) . . . . ?
C11 C12 C19 C13 172.0(4) . . . . ?
N3 C12 C19 C33 165.5(3) . . . . ?
C11 C12 C19 C33 -11.9(6) . . . . ?
N4 C16 C20 C1 4.7(6) . . . . ?
C15 C16 C20 C1 -178.0(4) . . . . ?
N4 C16 C20 C39 -173.4(3) . . . . ?
C15 C16 C20 C39 3.9(6) . . . . ?
N1 C1 C20 C16 6.0(6) . . . . ?
C2 C1 C20 C16 -175.0(4) . . . . ?
N1 C1 C20 C39 -175.8(3) . . . . ?
C2 C1 C20 C39 3.2(6) . . . . ?
C4 C17 C21 C22 -96.1(4) . . . . ?
C5 C17 C21 C22 85.4(5) . . . . ?
C4 C17 C21 C26 78.6(5) . . . . ?
C5 C17 C21 C26 -100.0(4) . . . . ?
C26 C21 C22 C23 -0.7(6) . . . . ?
C17 C21 C22 C23 173.9(3) . . . . ?
C21 C22 C23 C24 2.2(6) . . . . ?
C22 C23 C24 C25 -2.5(6) . . . . ?
C22 C23 C24 C45 177.8(4) . . . . ?
C23 C24 C25 C26 1.3(6) . . . . ?
C45 C24 C25 C26 -179.1(4) . . . . ?
C24 C25 C26 C21 0.2(7) . . . . ?
C22 C21 C26 C25 -0.5(6) . . . . ?
C17 C21 C26 C25 -175.3(4) . . . . ?
C8 C18 C27 C32 -122.3(4) . . . . ?
C9 C18 C27 C32 57.6(5) . . . . ?
C8 C18 C27 C28 57.1(5) . . . . ?
C9 C18 C27 C28 -123.1(4) . . . . ?
C32 C27 C28 C29 -2.4(6) . . . . ?
C18 C27 C28 C29 178.2(4) . . . . ?
C27 C28 C29 C30 1.3(6) . . . . ?
C28 C29 C30 C31 0.4(6) . . . . ?
C28 C29 C30 C57 -179.5(4) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C57 C30 C31 C32 179.0(4) . . . . ?
C30 C31 C32 C27 -0.3(6) . . . . ?
C28 C27 C32 C31 1.9(6) . . . . ?
C18 C27 C32 C31 -178.8(4) . . . . ?
C13 C19 C33 C38 113.4(4) . . . . ?
C12 C19 C33 C38 -62.9(5) . . . . ?
C13 C19 C33 C34 -64.9(5) . . . . ?
C12 C19 C33 C34 118.8(4) . . . . ?
C38 C33 C34 C35 -2.1(6) . . . . ?
C19 C33 C34 C35 176.2(4) . . . . ?
C33 C34 C35 C36 1.5(6) . . . . ?
C34 C35 C36 C37 -0.1(7) . . . . ?
C34 C35 C36 C69 179.4(4) . . . . ?
C35 C36 C37 C38 -0.6(7) . . . . ?
C69 C36 C37 C38 -180.0(4) . . . . ?
C36 C37 C38 C33 -0.2(7) . . . . ?
C34 C33 C38 C37 1.5(6) . . . . ?
C19 C33 C38 C37 -176.9(4) . . . . ?
C16 C20 C39 C40 77.8(5) . . . . ?
C1 C20 C39 C40 -100.5(4) . . . . ?
C16 C20 C39 C44 -104.0(4) . . . . ?
C1 C20 C39 C44 77.7(5) . . . . ?
C44 C39 C40 C41 -1.4(6) . . . . ?
C20 C39 C40 C41 176.8(3) . . . . ?
C39 C40 C41 C42 0.0(6) . . . . ?
C40 C41 C42 C43 1.2(6) . . . . ?
C40 C41 C42 C81 -177.0(4) . . . . ?
C41 C42 C43 C44 -1.0(6) . . . . ?
C81 C42 C43 C44 177.1(3) . . . . ?
C40 C39 C44 C43 1.6(6) . . . . ?
C20 C39 C44 C43 -176.5(3) . . . . ?
C42 C43 C44 C39 -0.5(6) . . . . ?
C25 C24 C45 O1 174.3(5) . . . . ?
C23 C24 C45 O1 -6.0(7) . . . . ?
C25 C24 C45 O2 -6.4(6) . . . . ?
C23 C24 C45 O2 173.3(4) . . . . ?
O1 C45 O2 C46 0.9(7) . . . . ?
C24 C45 O2 C46 -178.4(4) . . . . ?
C45 O2 C46 C47 -177.0(4) . . . . ?
O2 C46 C47 C48 -175.7(4) . . . . ?
C46 C47 C48 C49 -178.6(5) . . . . ?
C47 C48 C49 C50 -179.0(5) . . . . ?
C48 C49 C50 C51 -178.5(5) . . . . ?
C49 C50 C51 C52 -179.2(5) . . . . ?
C50 C51 C52 C53 -64.8(7) . . . . ?
C51 C52 C53 C54 -167.7(5) . . . . ?
C52 C53 C54 C55 -171.5(6) . . . . ?
C53 C54 C55 C56 -59.1(9) . . . . ?
C29 C30 C57 O3 -12.9(6) . . . . ?
C31 C30 C57 O3 167.2(4) . . . . ?
C29 C30 C57 O4 165.4(4) . . . . ?
C31 C30 C57 O4 -14.5(5) . . . . ?
O3 C57 O4 C58 3.0(6) . . . . ?
C30 C57 O4 C58 -175.4(4) . . . . ?
C57 O4 C58 C59 163.7(4) . . . . ?
O4 C58 C59 C60 -172.3(5) . . . . ?
C58 C59 C60 C61 -177.2(5) . . . . ?
C59 C60 C61 C62 -61.3(9) . . . . ?
C60 C61 C62 C63 -165.0(6) . . . . ?
C61 C62 C63 C64 -60.2(11) . . . . ?
C62 C63 C64 C65 -174.2(7) . . . . ?
C63 C64 C65 C66 178.9(8) . . . . ?
C64 C65 C66 C67 -176.3(7) . . . . ?
C65 C66 C67 C68 176.5(8) . . . . ?
C37 C36 C69 O5 179.0(5) . . . . ?
C35 C36 C69 O5 -0.4(8) . . . . ?
C37 C36 C69 O6 -0.3(6) . . . . ?
C35 C36 C69 O6 -179.7(4) . . . . ?
O5 C69 O6 C70 -0.5(8) . . . . ?
C36 C69 O6 C70 178.8(5) . . . . ?
C69 O6 C70 C71 158.8(5) . . . . ?
O6 C70 C71 C72 179.0(5) . . . . ?
C70 C71 C72 C73 177.4(6) . . . . ?
C71 C72 C73 C74 -178.2(6) . . . . ?
C72 C73 C74 C75 -178.9(6) . . . . ?
C73 C74 C75 C76 -175.8(6) . . . . ?
C74 C75 C76 C77 56.4(10) . . . . ?
C75 C76 C77 C78 175.5(7) . . . . ?
C76 C77 C78 C79 179.8(8) . . . . ?
C77 C78 C79 C80 172.1(8) . . . . ?
C43 C42 C81 O7 172.8(4) . . . . ?
C41 C42 C81 O7 -9.0(6) . . . . ?
C43 C42 C81 O8 -7.5(5) . . . . ?
C41 C42 C81 O8 170.6(3) . . . . ?
O7 C81 O8 C82 3.5(6) . . . . ?
C42 C81 O8 C82 -176.2(3) . . . . ?
C81 O8 C82 C83 100.2(5) . . . . ?
O8 C82 C83 C93 -65.7(17) . . . . ?
O8 C82 C83 C84 173.6(7) . . . . ?
C82 C83 C84 C85 -173.0(11) . . . . ?
C83 C84 C85 C86 -46(3) . . . . ?
C84 C85 C86 C87 -178.8(11) . . . . ?
C85 C86 C87 C88 150.2(18) . . . . ?
C94 C86 C87 C88 -72.0(19) . . . . ?
C86 C87 C88 C89 179.2(8) . . . . ?
C87 C88 C89 C90 178.9(8) . . . . ?
C88 C89 C90 C91 179.3(7) . . . . ?
C89 C90 C91 C92 -179.8(7) . . . . ?
C82 C83 C93 C94 173.9(10) . . . . ?
C87 C86 C94 C93 171.7(14) . . . . ?
C83 C93 C94 C86 68(3) . . . . ?

_refine_diff_density_max         0.512
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.066



_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_CuPc11@153K
_database_code_depnum_ccdc_archive 'CCDC 2293141'
loop_
_audit_author_name
_audit_author_address
'Yoji Horii'
;Nara Womens University
Japan
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H116 Cu N4 O8'
_chemical_formula_weight         1469.42

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

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

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

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

_cell_length_a                   9.2898(6)
_cell_length_b                   17.0160(6)
_cell_length_c                   25.7914(12)
_cell_angle_alpha                88.749(3)
_cell_angle_beta                 82.945(5)
_cell_angle_gamma                81.204(4)
_cell_volume                     3998.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153

_cell_measurement_reflns_used    10394

_cell_measurement_theta_min      2.4320

_cell_measurement_theta_max      30.6220


_exptl_crystal_description       plate

_exptl_crystal_colour            red

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1578
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.7

_exptl_crystal_size_mid          0.2

_exptl_crystal_size_min          0.01

_exptl_absorpt_coefficient_mu    0.333
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.42432

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'

_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            43582
_diffrn_reflns_av_unetI/netI     0.1863
_diffrn_reflns_av_R_equivalents  0.1344
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.997
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             18241
_reflns_number_gt                8845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18241
_refine_ls_number_parameters     950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.0842
_refine_ls_wR_factor_ref         0.2267
_refine_ls_wR_factor_gt          0.1704
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8757(4) 0.36107(18) 0.42949(12) 0.0236(8) Uani 1 1 d . . . . .
C1 C 0.8737(5) 0.2818(2) 0.42092(15) 0.0256(10) Uani 1 1 d . . . . .
C2 C 0.9467(5) 0.2590(2) 0.37032(15) 0.0285(10) Uani 1 1 d . . . . .
H2 H 0.959413 0.207417 0.355423 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9946(5) 0.3241(2) 0.34742(16) 0.0299(10) Uani 1 1 d . . . . .
H3 H 1.045228 0.327567 0.313325 0.036 Uiso 1 1 calc R U . . .
C4 C 0.9530(5) 0.3876(2) 0.38561(15) 0.0258(10) Uani 1 1 d . . . . .
N2 N 0.8514(4) 0.52201(18) 0.45948(12) 0.0250(8) Uani 1 1 d . . . . .
C5 C 0.9542(5) 0.5231(2) 0.41670(15) 0.0246(9) Uani 1 1 d . . . . .
C6 C 1.0126(5) 0.5977(2) 0.41462(15) 0.0292(10) Uani 1 1 d . . . . .
H6 H 1.087809 0.612503 0.389641 0.035 Uiso 1 1 calc R U . . .
C7 C 0.9390(5) 0.6421(2) 0.45523(16) 0.0318(11) Uani 1 1 d . . . . .
H7 H 0.953264 0.694032 0.464180 0.038 Uiso 1 1 calc R U . . .
C8 C 0.8353(5) 0.5961(2) 0.48229(15) 0.0268(10) Uani 1 1 d . . . . .
N3 N 0.6416(4) 0.49571(18) 0.54489(12) 0.0251(8) Uani 1 1 d . . . . .
C9 C 0.6251(5) 0.5778(2) 0.54825(14) 0.0262(10) Uani 1 1 d . . . . .
C10 C 0.5009(5) 0.6061(2) 0.58504(15) 0.0291(10) Uani 1 1 d . . . . .
H10 H 0.463396 0.660085 0.593100 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4471(5) 0.5422(2) 0.60607(16) 0.0311(11) Uani 1 1 d . . . . .
H11 H 0.365043 0.542843 0.632068 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5359(5) 0.4725(2) 0.58221(15) 0.0259(10) Uani 1 1 d . . . . .
N4 N 0.6874(4) 0.33203(18) 0.52126(12) 0.0230(8) Uani 1 1 d . . . . .
C13 C 0.5999(5) 0.3277(2) 0.56782(15) 0.0245(9) Uani 1 1 d . . . . .
C14 C 0.5898(5) 0.2457(2) 0.58157(16) 0.0311(11) Uani 1 1 d . . . . .
H14 H 0.538276 0.227222 0.612417 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6673(5) 0.2004(2) 0.54241(16) 0.0302(10) Uani 1 1 d . . . . .
H15 H 0.679261 0.144084 0.540172 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7286(5) 0.2538(2) 0.50448(15) 0.0234(9) Uani 1 1 d . . . . .
C17 C 0.9932(5) 0.4631(2) 0.37900(14) 0.0236(9) Uani 1 1 d . . . . .
C18 C 0.7222(5) 0.6247(2) 0.52177(15) 0.0261(10) Uani 1 1 d . . . . .
C19 C 0.5213(5) 0.3935(2) 0.59588(15) 0.0245(9) Uani 1 1 d . . . . .
C20 C 0.8098(5) 0.2300(2) 0.45723(15) 0.0251(10) Uani 1 1 d . . . . .
C21 C 1.0783(5) 0.4802(2) 0.32764(15) 0.0251(10) Uani 1 1 d . . . . .
C22 C 1.2307(5) 0.4590(2) 0.31863(16) 0.0285(10) Uani 1 1 d . . . . .
H22 H 1.283847 0.437148 0.346097 0.034 Uiso 1 1 calc R U . . .
C23 C 1.3040(5) 0.4700(2) 0.26943(16) 0.0322(11) Uani 1 1 d . . . . .
H23 H 1.407351 0.454890 0.263395 0.039 Uiso 1 1 calc R U . . .
C24 C 1.2288(5) 0.5028(2) 0.22887(16) 0.0284(10) Uani 1 1 d . . . . .
C25 C 1.0766(5) 0.5241(3) 0.23781(16) 0.0342(11) Uani 1 1 d . . . . .
H25 H 1.023706 0.546241 0.210346 0.041 Uiso 1 1 calc R U . . .
C26 C 1.0027(5) 0.5128(2) 0.28688(16) 0.0318(10) Uani 1 1 d . . . . .
H26 H 0.899188 0.527523 0.292776 0.038 Uiso 1 1 calc R U . . .
C27 C 0.7038(5) 0.7112(2) 0.53665(15) 0.0260(10) Uani 1 1 d . . . . .
C28 C 0.6813(5) 0.7717(2) 0.49956(16) 0.0340(11) Uani 1 1 d . . . . .
H28 H 0.678479 0.758470 0.464148 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6630(5) 0.8510(2) 0.51417(16) 0.0349(11) Uani 1 1 d . . . . .
H29 H 0.648196 0.891467 0.488539 0.042 Uiso 1 1 calc R U . . .
C30 C 0.6659(5) 0.8721(2) 0.56556(16) 0.0297(10) Uani 1 1 d . . . . .
C31 C 0.6883(5) 0.8127(2) 0.60283(16) 0.0307(10) Uani 1 1 d . . . . .
H31 H 0.689537 0.826339 0.638267 0.037 Uiso 1 1 calc R U . . .
C32 C 0.7087(5) 0.7336(2) 0.58827(16) 0.0320(11) Uani 1 1 d . . . . .
H32 H 0.726488 0.693461 0.613899 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4279(5) 0.3785(2) 0.64567(15) 0.0263(10) Uani 1 1 d . . . . .
C34 C 0.3179(5) 0.3309(2) 0.64726(16) 0.0315(11) Uani 1 1 d . . . . .
H34 H 0.290544 0.313974 0.615483 0.038 Uiso 1 1 calc R U . . .
C35 C 0.2473(5) 0.3075(3) 0.69472(16) 0.0347(11) Uani 1 1 d . . . . .
H35 H 0.174973 0.273512 0.695150 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2835(5) 0.3345(2) 0.74184(16) 0.0315(11) Uani 1 1 d . . . . .
C37 C 0.3859(5) 0.3851(2) 0.74043(16) 0.0309(10) Uani 1 1 d . . . . .
H37 H 0.406820 0.406050 0.772032 0.037 Uiso 1 1 calc R U . . .
C38 C 0.4588(5) 0.4057(2) 0.69300(16) 0.0329(11) Uani 1 1 d . . . . .
H38 H 0.531814 0.439216 0.692865 0.039 Uiso 1 1 calc R U . . .
C39 C 0.8291(5) 0.1436(2) 0.44227(15) 0.0276(10) Uani 1 1 d . . . . .
C40 C 0.7212(5) 0.1140(2) 0.41962(17) 0.0366(11) Uani 1 1 d . . . . .
H40 H 0.632960 0.148051 0.414624 0.044 Uiso 1 1 calc R U . . .
C41 C 0.7403(5) 0.0345(2) 0.40393(18) 0.0388(12) Uani 1 1 d . . . . .
H41 H 0.665132 0.014424 0.388775 0.047 Uiso 1 1 calc R U . . .
C42 C 0.8698(5) -0.0146(2) 0.41075(15) 0.0275(10) Uani 1 1 d . . . . .
C43 C 0.9775(5) 0.0140(2) 0.43339(16) 0.0307(10) Uani 1 1 d . . . . .
H43 H 1.066128 -0.020019 0.438055 0.037 Uiso 1 1 calc R U . . .
C44 C 0.9567(5) 0.0927(2) 0.44948(15) 0.0297(10) Uani 1 1 d . . . . .
H44 H 1.030984 0.111989 0.465638 0.036 Uiso 1 1 calc R U . . .
C45 C 1.3155(6) 0.5142(3) 0.17745(17) 0.0336(11) Uani 1 1 d . . . . .
O1 O 1.4484(4) 0.5045(2) 0.17056(12) 0.0476(9) Uani 1 1 d . . . . .
O2 O 1.2321(3) 0.53683(18) 0.13917(11) 0.0384(8) Uani 1 1 d . . . . .
C46 C 1.3120(6) 0.5458(3) 0.08793(16) 0.0442(13) Uani 1 1 d . . . . .
H46 H 1.376925 0.495596 0.077398 0.053 Uiso 1 1 calc R U . . .
H46A H 1.373466 0.588381 0.088643 0.053 Uiso 1 1 calc R U . . .
C47 C 1.2018(5) 0.5669(3) 0.04980(16) 0.0406(12) Uani 1 1 d . . . . .
H47 H 1.146309 0.620437 0.058100 0.049 Uiso 1 1 calc R U . . .
H47A H 1.131210 0.528439 0.053555 0.049 Uiso 1 1 calc R U . . .
C48 C 1.2749(5) 0.5660(3) -0.00650(16) 0.0407(12) Uani 1 1 d . . . . .
H48 H 1.342815 0.605891 -0.010374 0.049 Uiso 1 1 calc R U . . .
H48A H 1.333865 0.513101 -0.014134 0.049 Uiso 1 1 calc R U . . .
C49 C 1.1655(6) 0.5840(3) -0.04622(16) 0.0435(13) Uani 1 1 d . . . . .
H49 H 1.097705 0.544086 -0.042161 0.052 Uiso 1 1 calc R U . . .
H49A H 1.106379 0.636805 -0.038311 0.052 Uiso 1 1 calc R U . . .
C50 C 1.2351(5) 0.5837(3) -0.10255(16) 0.0393(12) Uani 1 1 d . . . . .
H50 H 1.294619 0.531076 -0.110571 0.047 Uiso 1 1 calc R U . . .
H50A H 1.302028 0.624039 -0.106868 0.047 Uiso 1 1 calc R U . . .
C51 C 1.1231(5) 0.6012(3) -0.14150(17) 0.0436(13) Uani 1 1 d . . . . .
H51 H 1.056385 0.560795 -0.137023 0.052 Uiso 1 1 calc R U . . .
H51A H 1.063274 0.653695 -0.133139 0.052 Uiso 1 1 calc R U . . .
C52 C 1.1897(6) 0.6017(3) -0.19841(17) 0.0457(13) Uani 1 1 d . . . . .
H52 H 1.109087 0.609621 -0.220684 0.055 Uiso 1 1 calc R U . . .
H52A H 1.248145 0.548889 -0.206902 0.055 Uiso 1 1 calc R U . . .
C53 C 1.2876(6) 0.6653(3) -0.21219(17) 0.0445(13) Uani 1 1 d . . . . .
H53 H 1.235155 0.717184 -0.198616 0.053 Uiso 1 1 calc R U . . .
H53A H 1.377436 0.652233 -0.194739 0.053 Uiso 1 1 calc R U . . .
C54 C 1.3312(6) 0.6726(3) -0.27080(17) 0.0448(13) Uani 1 1 d . . . . .
H54 H 1.241777 0.692275 -0.287350 0.054 Uiso 1 1 calc R U . . .
H54A H 1.370197 0.618837 -0.284877 0.054 Uiso 1 1 calc R U . . .
C55 C 1.4452(6) 0.7273(3) -0.28700(19) 0.0537(15) Uani 1 1 d . . . . .
H55 H 1.535401 0.707513 -0.270932 0.064 Uiso 1 1 calc R U . . .
H55A H 1.470741 0.724618 -0.325395 0.064 Uiso 1 1 calc R U . . .
C56 C 1.3952(7) 0.8125(3) -0.2716(2) 0.0728(19) Uani 1 1 d . . . . .
H56 H 1.305051 0.832545 -0.286907 0.109 Uiso 1 1 calc R U . . .
H56A H 1.471745 0.844323 -0.284506 0.109 Uiso 1 1 calc R U . . .
H56B H 1.376142 0.816357 -0.233495 0.109 Uiso 1 1 calc R U . . .
C57 C 0.6430(5) 0.9588(2) 0.57908(17) 0.0324(11) Uani 1 1 d . . . . .
O3 O 0.6485(4) 1.00988(17) 0.54615(12) 0.0443(9) Uani 1 1 d . . . . .
O4 O 0.6160(3) 0.97240(16) 0.63040(11) 0.0357(8) Uani 1 1 d . . . . .
C58 C 0.5520(6) 1.0652(3) 0.70257(18) 0.0464(13) Uani 1 1 d . . . . .
H58 H 0.552241 1.121204 0.712053 0.056 Uiso 1 1 calc R U . . .
H58A H 0.628449 1.031960 0.720387 0.056 Uiso 1 1 calc R U . . .
C59 C 0.4054(6) 1.0426(3) 0.72327(19) 0.0511(14) Uani 1 1 d . . . . .
H59 H 0.408376 0.984963 0.717504 0.061 Uiso 1 1 calc R U . . .
H59A H 0.329807 1.071517 0.703068 0.061 Uiso 1 1 calc R U . . .
C60 C 0.3595(6) 1.0604(3) 0.78158(19) 0.0549(15) Uani 1 1 d . . . . .
H60 H 0.439230 1.035515 0.801493 0.066 Uiso 1 1 calc R U . . .
H60A H 0.347611 1.118634 0.786852 0.066 Uiso 1 1 calc R U . . .
C61 C 0.2184(7) 1.0310(4) 0.8035(2) 0.0651(17) Uani 1 1 d . . . . .
H61 H 0.236112 0.972167 0.803796 0.078 Uiso 1 1 calc R U . . .
H61A H 0.143583 1.047998 0.779623 0.078 Uiso 1 1 calc R U . . .
C62 C 0.1557(6) 1.0601(3) 0.8586(2) 0.0582(15) Uani 1 1 d . . . . .
H62 H 0.125281 1.118415 0.857280 0.070 Uiso 1 1 calc R U . . .
H62A H 0.066680 1.035730 0.869656 0.070 Uiso 1 1 calc R U . . .
C63 C 0.2599(6) 1.0418(3) 0.8998(2) 0.0561(15) Uani 1 1 d . . . . .
H63 H 0.305199 0.985283 0.896698 0.067 Uiso 1 1 calc R U . . .
H63A H 0.339583 1.074577 0.892652 0.067 Uiso 1 1 calc R U . . .
C64 C 0.1872(6) 1.0572(3) 0.9552(2) 0.0597(16) Uani 1 1 d . . . . .
H64 H 0.108847 1.023625 0.962416 0.072 Uiso 1 1 calc R U . . .
H64A H 0.139924 1.113432 0.957918 0.072 Uiso 1 1 calc R U . . .
C65 C 0.2905(6) 1.0409(3) 0.9973(2) 0.0576(15) Uani 1 1 d . . . . .
H65 H 0.344483 0.986133 0.992571 0.069 Uiso 1 1 calc R U . . .
H65A H 0.363594 1.077870 0.991974 0.069 Uiso 1 1 calc R U . . .
C66 C 0.2154(7) 1.0494(4) 1.0530(2) 0.0666(17) Uani 1 1 d . . . . .
H66 H 0.140578 1.013408 1.058129 0.080 Uiso 1 1 calc R U . . .
H66A H 0.163857 1.104561 1.058106 0.080 Uiso 1 1 calc R U . . .
C67 C 0.3197(7) 1.0308(4) 1.0942(2) 0.079(2) Uani 1 1 d . . . . .
H67 H 0.375306 0.977304 1.088305 0.118 Uiso 1 1 calc R U . . .
H67A H 0.263220 1.033183 1.128976 0.118 Uiso 1 1 calc R U . . .
H67B H 0.387680 1.069758 1.091900 0.118 Uiso 1 1 calc R U . . .
C68 C 0.2106(5) 0.3042(3) 0.79126(17) 0.0347(11) Uani 1 1 d . . . . .
O5 O 0.1331(4) 0.2523(2) 0.79368(12) 0.0543(10) Uani 1 1 d . . . . .
O6 O 0.2443(4) 0.33771(19) 0.83387(11) 0.0442(9) Uani 1 1 d . . . . .
C69 C 0.5939(6) 1.0565(2) 0.64461(18) 0.0396(12) Uani 1 1 d . . . . .
H69 H 0.515322 1.086157 0.626010 0.048 Uiso 1 1 calc R U . . .
H69A H 0.685277 1.079078 0.634106 0.048 Uiso 1 1 calc R U . . .
C70 C 0.1936(6) 0.3014(3) 0.88323(17) 0.0456(13) Uani 1 1 d . . . . .
H70 H 0.234390 0.244169 0.883433 0.055 Uiso 1 1 calc R U . . .
H70A H 0.085149 0.306573 0.887786 0.055 Uiso 1 1 calc R U . . .
C71 C 0.2443(6) 0.3434(3) 0.92692(17) 0.0445(13) Uani 1 1 d . . . . .
H71 H 0.185009 0.396820 0.932065 0.053 Uiso 1 1 calc R U . . .
H71A H 0.348205 0.350344 0.917594 0.053 Uiso 1 1 calc R U . . .
C72 C 0.2285(6) 0.2954(3) 0.97748(17) 0.0464(13) Uani 1 1 d . . . . .
H72 H 0.124605 0.287781 0.985604 0.056 Uiso 1 1 calc R U . . .
H72A H 0.287715 0.242135 0.971481 0.056 Uiso 1 1 calc R U . . .
C73 C 0.2750(6) 0.3321(3) 1.02492(17) 0.0424(12) Uani 1 1 d . . . . .
H73 H 0.209738 0.382937 1.033434 0.051 Uiso 1 1 calc R U . . .
H73A H 0.376268 0.343981 1.016209 0.051 Uiso 1 1 calc R U . . .
C74 C 0.2694(6) 0.2775(3) 1.07288(17) 0.0466(13) Uani 1 1 d . . . . .
H74 H 0.168940 0.264073 1.080347 0.056 Uiso 1 1 calc R U . . .
H74A H 0.336843 0.227375 1.064259 0.056 Uiso 1 1 calc R U . . .
C75 C 0.3100(6) 0.3119(3) 1.12224(18) 0.0502(14) Uani 1 1 d . . . . .
H75 H 0.236518 0.358767 1.133313 0.060 Uiso 1 1 calc R U . . .
H75A H 0.406511 0.330108 1.114205 0.060 Uiso 1 1 calc R U . . .
C76 C 0.3174(7) 0.2523(3) 1.1672(2) 0.0626(17) Uani 1 1 d . . . . .
H76 H 0.393476 0.206550 1.156183 0.075 Uiso 1 1 calc R U . . .
H76A H 0.349728 0.277856 1.197022 0.075 Uiso 1 1 calc R U . . .
C77 C 0.1776(6) 0.2214(3) 1.18603(19) 0.0586(16) Uani 1 1 d . . . . .
H77 H 0.143285 0.197894 1.155876 0.070 Uiso 1 1 calc R U . . .
H77A H 0.102653 0.267102 1.198285 0.070 Uiso 1 1 calc R U . . .
C78 C 0.1849(6) 0.1596(3) 1.22963(19) 0.0570(16) Uani 1 1 d . . . . .
H78 H 0.263682 0.115136 1.218441 0.068 Uiso 1 1 calc R U . . .
H78A H 0.212233 0.184017 1.260811 0.068 Uiso 1 1 calc R U . . .
C79 C 0.0440(7) 0.1265(4) 1.2449(2) 0.0698(18) Uani 1 1 d . . . . .
H79 H 0.013141 0.106000 1.213047 0.084 Uiso 1 1 calc R U . . .
H79A H -0.032729 0.170720 1.258291 0.084 Uiso 1 1 calc R U . . .
C80 C 0.0501(7) 0.0609(3) 1.2855(2) 0.0714(19) Uani 1 1 d . . . . .
H80 H 0.107439 0.012133 1.269919 0.107 Uiso 1 1 calc R U . . .
H80A H -0.049757 0.051251 1.297894 0.107 Uiso 1 1 calc R U . . .
H80B H 0.096404 0.076779 1.314943 0.107 Uiso 1 1 calc R U . . .
C81 C 0.8881(6) -0.0984(2) 0.39051(16) 0.0334(11) Uani 1 1 d . . . . .
O7 O 0.7915(4) -0.13068(17) 0.37782(12) 0.0429(9) Uani 1 1 d . . . . .
O8 O 1.0290(4) -0.13275(16) 0.38768(11) 0.0365(8) Uani 1 1 d . . . . .
C82 C 1.0686(5) -0.2105(2) 0.36218(17) 0.0371(12) Uani 1 1 d . . . . .
H82 H 0.983525 -0.239652 0.367153 0.044 Uiso 1 1 calc R U . . .
H82A H 1.150146 -0.242078 0.378324 0.044 Uiso 1 1 calc R U . . .
C83 C 1.1149(6) -0.2001(3) 0.30416(19) 0.0450(13) Uani 1 1 d . . . . .
H83 H 1.027299 -0.180903 0.286508 0.054 Uiso 1 1 calc R U . . .
H83A H 1.181618 -0.159740 0.299092 0.054 Uiso 1 1 calc R U . . .
C84 C 1.1920(6) -0.2780(3) 0.2799(2) 0.0549(15) Uani 1 1 d . . . . .
H84 H 1.127387 -0.318975 0.287593 0.066 Uiso 1 1 calc R U . . .
H84A H 1.282371 -0.295082 0.296461 0.066 Uiso 1 1 calc R U . . .
C85 C 1.2338(7) -0.2736(3) 0.2200(2) 0.0675(18) Uani 1 1 d . . . . .
H85 H 1.283852 -0.326603 0.207614 0.081 Uiso 1 1 calc R U . . .
H85A H 1.142343 -0.261607 0.203343 0.081 Uiso 1 1 calc R U . . .
C86 C 1.3291(7) -0.2141(4) 0.2021(2) 0.0676(18) Uani 1 1 d . . . . .
H86 H 1.413099 -0.220196 0.222837 0.081 Uiso 1 1 calc R U . . .
H86A H 1.273117 -0.160254 0.208735 0.081 Uiso 1 1 calc R U . . .
C87 C 1.3890(7) -0.2217(4) 0.1429(2) 0.0663(17) Uani 1 1 d . . . . .
H87 H 1.460243 -0.184176 0.134663 0.080 Uiso 1 1 calc R U . . .
H87A H 1.442818 -0.276144 0.136371 0.080 Uiso 1 1 calc R U . . .
C88 C 1.2714(6) -0.2054(3) 0.1051(2) 0.0644(17) Uani 1 1 d . . . . .
H88 H 1.212940 -0.152306 0.112724 0.077 Uiso 1 1 calc R U . . .
H88A H 1.204074 -0.245382 0.111100 0.077 Uiso 1 1 calc R U . . .
C89 C 1.3385(7) -0.2082(3) 0.0471(2) 0.0629(17) Uani 1 1 d . . . . .
H89 H 1.407590 -0.169027 0.041749 0.075 Uiso 1 1 calc R U . . .
H89A H 1.395923 -0.261548 0.039821 0.075 Uiso 1 1 calc R U . . .
C90 C 1.2282(7) -0.1911(3) 0.0078(2) 0.0652(17) Uani 1 1 d . . . . .
H90 H 1.172077 -0.137197 0.014404 0.078 Uiso 1 1 calc R U . . .
H90A H 1.157866 -0.229587 0.013378 0.078 Uiso 1 1 calc R U . . .
C91 C 1.2980(7) -0.1959(3) -0.0488(2) 0.0648(17) Uani 1 1 d . . . . .
H91 H 1.369614 -0.158096 -0.054162 0.078 Uiso 1 1 calc R U . . .
H91A H 1.352865 -0.250088 -0.055493 0.078 Uiso 1 1 calc R U . . .
C92 C 1.1892(7) -0.1777(4) -0.0884(2) 0.0755(19) Uani 1 1 d . . . . .
H92 H 1.116335 -0.213993 -0.083007 0.113 Uiso 1 1 calc R U . . .
H92A H 1.241405 -0.184665 -0.123821 0.113 Uiso 1 1 calc R U . . .
H92B H 1.139762 -0.122707 -0.084030 0.113 Uiso 1 1 calc R U . . .
Cu1 Cu 0.76411(6) 0.42750(3) 0.48898(2) 0.02512(16) 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
N1 C4 1.370(5) . ?
N1 C1 1.376(4) . ?
N1 Cu1 2.008(3) . ?
C1 C20 1.411(5) . ?
C1 C2 1.428(5) . ?
C2 C3 1.354(5) . ?
C3 C4 1.453(5) . ?
C4 C17 1.393(5) . ?
N2 C5 1.370(5) . ?
N2 C8 1.382(5) . ?
N2 Cu1 2.004(3) . ?
C5 C17 1.401(5) . ?
C5 C6 1.453(5) . ?
C6 C7 1.355(5) . ?
C7 C8 1.439(6) . ?
C8 C18 1.407(6) . ?
N3 C12 1.385(5) . ?
N3 C9 1.386(5) . ?
N3 Cu1 1.997(3) . ?
C9 C18 1.401(6) . ?
C9 C10 1.429(6) . ?
C10 C11 1.341(5) . ?
C11 C12 1.441(5) . ?
C12 C19 1.404(5) . ?
N4 C13 1.372(5) . ?
N4 C16 1.391(5) . ?
N4 Cu1 1.997(3) . ?
C13 C19 1.402(5) . ?
C13 C14 1.446(5) . ?
C14 C15 1.348(5) . ?
C15 C16 1.446(5) . ?
C16 C20 1.385(5) . ?
C17 C21 1.504(5) . ?
C18 C27 1.508(5) . ?
C19 C33 1.499(5) . ?
C20 C39 1.506(5) . ?
C21 C26 1.394(6) . ?
C21 C22 1.398(6) . ?
C22 C23 1.388(5) . ?
C23 C24 1.388(6) . ?
C24 C25 1.397(6) . ?
C24 C45 1.490(6) . ?
C25 C26 1.388(6) . ?
C27 C28 1.400(5) . ?
C27 C32 1.401(5) . ?
C28 C29 1.389(5) . ?
C29 C30 1.385(5) . ?
C30 C31 1.390(5) . ?
C30 C57 1.501(5) . ?
C31 C32 1.384(5) . ?
C33 C38 1.392(6) . ?
C33 C34 1.395(6) . ?
C34 C35 1.395(6) . ?
C35 C36 1.405(6) . ?
C36 C37 1.374(6) . ?
C36 C68 1.488(6) . ?
C37 C38 1.389(5) . ?
C39 C40 1.383(6) . ?
C39 C44 1.387(6) . ?
C40 C41 1.399(5) . ?
C41 C42 1.384(6) . ?
C42 C43 1.372(6) . ?
C42 C81 1.507(5) . ?
C43 C44 1.390(5) . ?
C45 O1 1.212(5) . ?
C45 O2 1.343(5) . ?
O2 C46 1.451(5) . ?
C46 C47 1.504(7) . ?
C47 C48 1.525(6) . ?
C48 C49 1.524(6) . ?
C49 C50 1.516(6) . ?
C50 C51 1.526(6) . ?
C51 C52 1.521(6) . ?
C52 C53 1.526(6) . ?
C53 C54 1.524(6) . ?
C54 C55 1.530(7) . ?
C55 C56 1.499(7) . ?
C57 O3 1.204(5) . ?
C57 O4 1.335(5) . ?
O4 C69 1.463(5) . ?
C58 C69 1.502(6) . ?
C58 C59 1.504(7) . ?
C59 C60 1.536(6) . ?
C60 C61 1.515(7) . ?
C61 C62 1.531(7) . ?
C62 C63 1.519(7) . ?
C63 C64 1.515(7) . ?
C64 C65 1.528(7) . ?
C65 C66 1.518(7) . ?
C66 C67 1.521(8) . ?
C68 O5 1.218(5) . ?
C68 O6 1.341(5) . ?
O6 C70 1.460(5) . ?
C70 C71 1.507(6) . ?
C71 C72 1.528(6) . ?
C72 C73 1.523(6) . ?
C73 C74 1.531(6) . ?
C74 C75 1.524(6) . ?
C75 C76 1.524(7) . ?
C76 C77 1.497(7) . ?
C77 C78 1.523(7) . ?
C78 C79 1.508(7) . ?
C79 C80 1.514(7) . ?
C81 O7 1.202(5) . ?
C81 O8 1.343(5) . ?
O8 C82 1.465(4) . ?
C82 C83 1.519(6) . ?
C83 C84 1.515(6) . ?
C84 C85 1.548(7) . ?
C85 C86 1.475(7) . ?
C86 C87 1.562(7) . ?
C87 C88 1.542(8) . ?
C88 C89 1.546(7) . ?
C89 C90 1.521(8) . ?
C90 C91 1.523(7) . ?
C91 C92 1.518(8) . ?

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
C4 N1 C1 105.6(3) . . ?
C4 N1 Cu1 126.9(2) . . ?
C1 N1 Cu1 126.9(3) . . ?
N1 C1 C20 124.8(3) . . ?
N1 C1 C2 110.4(3) . . ?
C20 C1 C2 124.8(3) . . ?
C3 C2 C1 107.6(3) . . ?
C2 C3 C4 106.0(4) . . ?
N1 C4 C17 125.4(3) . . ?
N1 C4 C3 110.3(3) . . ?
C17 C4 C3 124.2(4) . . ?
C5 N2 C8 106.1(3) . . ?
C5 N2 Cu1 126.7(3) . . ?
C8 N2 Cu1 126.6(3) . . ?
N2 C5 C17 125.4(4) . . ?
N2 C5 C6 109.9(3) . . ?
C17 C5 C6 124.6(4) . . ?
C7 C6 C5 106.7(4) . . ?
C6 C7 C8 107.3(4) . . ?
N2 C8 C18 124.3(4) . . ?
N2 C8 C7 109.8(3) . . ?
C18 C8 C7 125.5(4) . . ?
C12 N3 C9 105.7(3) . . ?
C12 N3 Cu1 126.5(3) . . ?
C9 N3 Cu1 126.8(3) . . ?
N3 C9 C18 124.3(4) . . ?
N3 C9 C10 109.9(3) . . ?
C18 C9 C10 125.7(4) . . ?
C11 C10 C9 107.4(4) . . ?
C10 C11 C12 107.8(4) . . ?
N3 C12 C19 125.3(4) . . ?
N3 C12 C11 109.1(3) . . ?
C19 C12 C11 125.5(4) . . ?
C13 N4 C16 105.4(3) . . ?
C13 N4 Cu1 127.7(2) . . ?
C16 N4 Cu1 126.4(3) . . ?
N4 C13 C19 124.8(3) . . ?
N4 C13 C14 110.4(3) . . ?
C19 C13 C14 124.6(4) . . ?
C15 C14 C13 107.1(4) . . ?
C14 C15 C16 107.0(3) . . ?
C20 C16 N4 125.5(3) . . ?
C20 C16 C15 124.4(3) . . ?
N4 C16 C15 110.0(3) . . ?
C4 C17 C5 123.4(4) . . ?
C4 C17 C21 117.0(3) . . ?
C5 C17 C21 119.6(3) . . ?
C9 C18 C8 124.1(4) . . ?
C9 C18 C27 117.7(4) . . ?
C8 C18 C27 118.2(4) . . ?
C13 C19 C12 123.3(4) . . ?
C13 C19 C33 118.2(3) . . ?
C12 C19 C33 118.3(3) . . ?
C16 C20 C1 124.5(3) . . ?
C16 C20 C39 118.6(3) . . ?
C1 C20 C39 116.9(3) . . ?
C26 C21 C22 119.1(4) . . ?
C26 C21 C17 119.2(4) . . ?
C22 C21 C17 121.5(4) . . ?
C23 C22 C21 119.8(4) . . ?
C22 C23 C24 121.1(4) . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 C45 118.0(4) . . ?
C25 C24 C45 122.8(4) . . ?
C26 C25 C24 119.9(4) . . ?
C25 C26 C21 120.9(4) . . ?
C28 C27 C32 117.8(3) . . ?
C28 C27 C18 121.4(4) . . ?
C32 C27 C18 120.8(4) . . ?
C29 C28 C27 120.5(4) . . ?
C30 C29 C28 121.0(4) . . ?
C29 C30 C31 119.2(4) . . ?
C29 C30 C57 118.5(4) . . ?
C31 C30 C57 122.3(4) . . ?
C32 C31 C30 119.9(4) . . ?
C31 C32 C27 121.6(4) . . ?
C38 C33 C34 117.6(4) . . ?
C38 C33 C19 120.2(4) . . ?
C34 C33 C19 121.9(4) . . ?
C33 C34 C35 121.2(4) . . ?
C34 C35 C36 119.8(4) . . ?
C37 C36 C35 119.3(4) . . ?
C37 C36 C68 123.3(4) . . ?
C35 C36 C68 117.4(4) . . ?
C36 C37 C38 120.3(4) . . ?
C37 C38 C33 121.7(4) . . ?
C40 C39 C44 118.6(4) . . ?
C40 C39 C20 120.5(4) . . ?
C44 C39 C20 120.9(4) . . ?
C39 C40 C41 120.9(4) . . ?
C42 C41 C40 119.3(4) . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 C81 122.5(4) . . ?
C41 C42 C81 117.1(4) . . ?
C42 C43 C44 119.9(4) . . ?
C39 C44 C43 120.9(4) . . ?
O1 C45 O2 122.9(4) . . ?
O1 C45 C24 123.6(4) . . ?
O2 C45 C24 113.5(4) . . ?
C45 O2 C46 115.4(4) . . ?
O2 C46 C47 108.0(4) . . ?
C46 C47 C48 111.9(4) . . ?
C49 C48 C47 113.1(4) . . ?
C50 C49 C48 114.3(4) . . ?
C49 C50 C51 113.2(4) . . ?
C52 C51 C50 114.5(4) . . ?
C51 C52 C53 114.7(4) . . ?
C54 C53 C52 112.8(4) . . ?
C53 C54 C55 115.5(4) . . ?
C56 C55 C54 114.0(5) . . ?
O3 C57 O4 124.6(4) . . ?
O3 C57 C30 122.2(4) . . ?
O4 C57 C30 113.3(3) . . ?
C57 O4 C69 114.3(3) . . ?
C69 C58 C59 115.6(4) . . ?
C58 C59 C60 114.0(4) . . ?
C61 C60 C59 113.9(4) . . ?
C60 C61 C62 115.1(5) . . ?
C63 C62 C61 115.1(5) . . ?
C64 C63 C62 113.9(5) . . ?
C63 C64 C65 114.8(5) . . ?
C66 C65 C64 114.7(5) . . ?
C65 C66 C67 113.9(5) . . ?
O5 C68 O6 122.7(4) . . ?
O5 C68 C36 124.5(4) . . ?
O6 C68 C36 112.8(4) . . ?
C68 O6 C70 114.6(4) . . ?
O4 C69 C58 109.7(4) . . ?
O6 C70 C71 108.2(4) . . ?
C70 C71 C72 110.2(4) . . ?
C73 C72 C71 115.4(4) . . ?
C72 C73 C74 112.6(4) . . ?
C75 C74 C73 115.2(4) . . ?
C74 C75 C76 113.1(4) . . ?
C77 C76 C75 115.9(5) . . ?
C76 C77 C78 116.4(5) . . ?
C79 C78 C77 114.4(5) . . ?
C78 C79 C80 115.9(5) . . ?
O7 C81 O8 123.8(4) . . ?
O7 C81 C42 125.4(4) . . ?
O8 C81 C42 110.7(4) . . ?
C81 O8 C82 117.4(3) . . ?
O8 C82 C83 110.3(3) . . ?
C84 C83 C82 110.9(4) . . ?
C83 C84 C85 114.0(4) . . ?
C86 C85 C84 115.3(5) . . ?
C85 C86 C87 113.2(5) . . ?
C88 C87 C86 115.1(5) . . ?
C87 C88 C89 112.5(5) . . ?
C90 C89 C88 115.2(5) . . ?
C89 C90 C91 113.7(5) . . ?
C92 C91 C90 114.2(5) . . ?
N3 Cu1 N4 89.87(12) . . ?
N3 Cu1 N2 90.10(13) . . ?
N4 Cu1 N2 176.38(14) . . ?
N3 Cu1 N1 175.87(14) . . ?
N4 Cu1 N1 90.58(12) . . ?
N2 Cu1 N1 89.71(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
C4 N1 C1 C20 177.5(4) . . . . ?
Cu1 N1 C1 C20 -10.5(6) . . . . ?
C4 N1 C1 C2 -1.8(5) . . . . ?
Cu1 N1 C1 C2 170.1(3) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
C20 C1 C2 C3 -179.2(4) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C1 N1 C4 C17 -174.2(4) . . . . ?
Cu1 N1 C4 C17 13.9(6) . . . . ?
C1 N1 C4 C3 2.8(5) . . . . ?
Cu1 N1 C4 C3 -169.2(3) . . . . ?
C2 C3 C4 N1 -2.7(5) . . . . ?
C2 C3 C4 C17 174.3(4) . . . . ?
C8 N2 C5 C17 -172.9(4) . . . . ?
Cu1 N2 C5 C17 15.2(6) . . . . ?
C8 N2 C5 C6 4.3(5) . . . . ?
Cu1 N2 C5 C6 -167.5(3) . . . . ?
N2 C5 C6 C7 -2.5(5) . . . . ?
C17 C5 C6 C7 174.7(4) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C5 N2 C8 C18 168.3(4) . . . . ?
Cu1 N2 C8 C18 -19.8(6) . . . . ?
C5 N2 C8 C7 -4.5(5) . . . . ?
Cu1 N2 C8 C7 167.4(3) . . . . ?
C6 C7 C8 N2 3.0(5) . . . . ?
C6 C7 C8 C18 -169.7(4) . . . . ?
C12 N3 C9 C18 171.7(4) . . . . ?
Cu1 N3 C9 C18 -19.3(6) . . . . ?
C12 N3 C9 C10 -4.5(4) . . . . ?
Cu1 N3 C9 C10 164.5(3) . . . . ?
N3 C9 C10 C11 3.4(5) . . . . ?
C18 C9 C10 C11 -172.8(4) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C9 N3 C12 C19 -173.8(4) . . . . ?
Cu1 N3 C12 C19 17.1(6) . . . . ?
C9 N3 C12 C11 4.0(4) . . . . ?
Cu1 N3 C12 C11 -165.1(3) . . . . ?
C10 C11 C12 N3 -2.1(5) . . . . ?
C10 C11 C12 C19 175.7(4) . . . . ?
C16 N4 C13 C19 -172.9(4) . . . . ?
Cu1 N4 C13 C19 15.1(6) . . . . ?
C16 N4 C13 C14 2.0(5) . . . . ?
Cu1 N4 C13 C14 -169.9(3) . . . . ?
N4 C13 C14 C15 -2.0(5) . . . . ?
C19 C13 C14 C15 172.9(4) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C13 N4 C16 C20 175.5(4) . . . . ?
Cu1 N4 C16 C20 -12.4(6) . . . . ?
C13 N4 C16 C15 -1.3(5) . . . . ?
Cu1 N4 C16 C15 170.8(3) . . . . ?
C14 C15 C16 C20 -176.8(4) . . . . ?
C14 C15 C16 N4 0.1(5) . . . . ?
N1 C4 C17 C5 -2.3(7) . . . . ?
C3 C4 C17 C5 -178.8(4) . . . . ?
N1 C4 C17 C21 179.9(4) . . . . ?
C3 C4 C17 C21 3.4(6) . . . . ?
N2 C5 C17 C4 -13.1(7) . . . . ?
C6 C5 C17 C4 170.1(4) . . . . ?
N2 C5 C17 C21 164.7(4) . . . . ?
C6 C5 C17 C21 -12.2(6) . . . . ?
N3 C9 C18 C8 10.5(7) . . . . ?
C10 C9 C18 C8 -173.9(4) . . . . ?
N3 C9 C18 C27 -169.6(4) . . . . ?
C10 C9 C18 C27 6.0(6) . . . . ?
N2 C8 C18 C9 9.9(7) . . . . ?
C7 C8 C18 C9 -178.4(4) . . . . ?
N2 C8 C18 C27 -170.1(4) . . . . ?
C7 C8 C18 C27 1.7(6) . . . . ?
N4 C13 C19 C12 -7.2(7) . . . . ?
C14 C13 C19 C12 178.6(4) . . . . ?
N4 C13 C19 C33 178.6(4) . . . . ?
C14 C13 C19 C33 4.4(6) . . . . ?
N3 C12 C19 C13 -9.6(7) . . . . ?
C11 C12 C19 C13 172.9(4) . . . . ?
N3 C12 C19 C33 164.5(4) . . . . ?
C11 C12 C19 C33 -12.9(6) . . . . ?
N4 C16 C20 C1 5.8(7) . . . . ?
C15 C16 C20 C1 -177.9(4) . . . . ?
N4 C16 C20 C39 -172.5(4) . . . . ?
C15 C16 C20 C39 3.8(6) . . . . ?
N1 C1 C20 C16 6.3(7) . . . . ?
C2 C1 C20 C16 -174.4(4) . . . . ?
N1 C1 C20 C39 -175.3(4) . . . . ?
C2 C1 C20 C39 3.9(6) . . . . ?
C4 C17 C21 C26 91.0(5) . . . . ?
C5 C17 C21 C26 -86.9(5) . . . . ?
C4 C17 C21 C22 -84.4(5) . . . . ?
C5 C17 C21 C22 97.7(5) . . . . ?
C26 C21 C22 C23 -0.5(6) . . . . ?
C17 C21 C22 C23 174.9(4) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C22 C23 C24 C45 178.8(4) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C45 C24 C25 C26 -179.1(4) . . . . ?
C24 C25 C26 C21 -0.1(6) . . . . ?
C22 C21 C26 C25 0.2(6) . . . . ?
C17 C21 C26 C25 -175.3(4) . . . . ?
C9 C18 C27 C28 -123.0(5) . . . . ?
C8 C18 C27 C28 56.9(6) . . . . ?
C9 C18 C27 C32 57.0(6) . . . . ?
C8 C18 C27 C32 -123.1(5) . . . . ?
C32 C27 C28 C29 -0.7(7) . . . . ?
C18 C27 C28 C29 179.3(4) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C28 C29 C30 C31 0.3(7) . . . . ?
C28 C29 C30 C57 -179.0(4) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
C57 C30 C31 C32 179.9(4) . . . . ?
C30 C31 C32 C27 -1.7(7) . . . . ?
C28 C27 C32 C31 1.7(7) . . . . ?
C18 C27 C32 C31 -178.3(4) . . . . ?
C13 C19 C33 C38 117.1(4) . . . . ?
C12 C19 C33 C38 -57.3(6) . . . . ?
C13 C19 C33 C34 -56.3(6) . . . . ?
C12 C19 C33 C34 129.3(4) . . . . ?
C38 C33 C34 C35 -3.6(7) . . . . ?
C19 C33 C34 C35 170.0(4) . . . . ?
C33 C34 C35 C36 2.2(7) . . . . ?
C34 C35 C36 C37 1.5(7) . . . . ?
C34 C35 C36 C68 -176.8(4) . . . . ?
C35 C36 C37 C38 -3.7(7) . . . . ?
C68 C36 C37 C38 174.5(4) . . . . ?
C36 C37 C38 C33 2.3(7) . . . . ?
C34 C33 C38 C37 1.4(7) . . . . ?
C19 C33 C38 C37 -172.3(4) . . . . ?
C16 C20 C39 C40 82.6(5) . . . . ?
C1 C20 C39 C40 -95.8(5) . . . . ?
C16 C20 C39 C44 -99.3(5) . . . . ?
C1 C20 C39 C44 82.3(5) . . . . ?
C44 C39 C40 C41 -0.4(6) . . . . ?
C20 C39 C40 C41 177.8(4) . . . . ?
C39 C40 C41 C42 -0.8(7) . . . . ?
C40 C41 C42 C43 1.0(7) . . . . ?
C40 C41 C42 C81 -176.7(4) . . . . ?
C41 C42 C43 C44 -0.2(6) . . . . ?
C81 C42 C43 C44 177.5(4) . . . . ?
C40 C39 C44 C43 1.3(6) . . . . ?
C20 C39 C44 C43 -176.9(4) . . . . ?
C42 C43 C44 C39 -1.0(6) . . . . ?
C23 C24 C45 O1 -8.1(6) . . . . ?
C25 C24 C45 O1 171.4(4) . . . . ?
C23 C24 C45 O2 172.2(4) . . . . ?
C25 C24 C45 O2 -8.3(6) . . . . ?
O1 C45 O2 C46 2.5(6) . . . . ?
C24 C45 O2 C46 -177.8(3) . . . . ?
C45 O2 C46 C47 177.0(4) . . . . ?
O2 C46 C47 C48 -171.9(4) . . . . ?
C46 C47 C48 C49 177.8(4) . . . . ?
C47 C48 C49 C50 179.9(4) . . . . ?
C48 C49 C50 C51 179.5(4) . . . . ?
C49 C50 C51 C52 179.8(4) . . . . ?
C50 C51 C52 C53 -62.3(6) . . . . ?
C51 C52 C53 C54 -170.5(4) . . . . ?
C52 C53 C54 C55 -172.3(4) . . . . ?
C53 C54 C55 C56 -62.6(6) . . . . ?
C29 C30 C57 O3 -13.6(7) . . . . ?
C31 C30 C57 O3 167.1(5) . . . . ?
C29 C30 C57 O4 166.2(4) . . . . ?
C31 C30 C57 O4 -13.1(6) . . . . ?
O3 C57 O4 C69 -0.5(7) . . . . ?
C30 C57 O4 C69 179.8(4) . . . . ?
C69 C58 C59 C60 -173.9(4) . . . . ?
C58 C59 C60 C61 -174.9(5) . . . . ?
C59 C60 C61 C62 -170.0(5) . . . . ?
C60 C61 C62 C63 -55.8(7) . . . . ?
C61 C62 C63 C64 -169.2(5) . . . . ?
C62 C63 C64 C65 -178.8(5) . . . . ?
C63 C64 C65 C66 -174.9(5) . . . . ?
C64 C65 C66 C67 178.5(5) . . . . ?
C37 C36 C68 O5 -170.9(5) . . . . ?
C35 C36 C68 O5 7.4(7) . . . . ?
C37 C36 C68 O6 6.3(7) . . . . ?
C35 C36 C68 O6 -175.5(4) . . . . ?
O5 C68 O6 C70 6.1(7) . . . . ?
C36 C68 O6 C70 -171.2(4) . . . . ?
C57 O4 C69 C58 175.3(4) . . . . ?
C59 C58 C69 O4 -66.6(6) . . . . ?
C68 O6 C70 C71 178.0(4) . . . . ?
O6 C70 C71 C72 -165.8(4) . . . . ?
C70 C71 C72 C73 -179.5(4) . . . . ?
C71 C72 C73 C74 -174.9(4) . . . . ?
C72 C73 C74 C75 -178.1(4) . . . . ?
C73 C74 C75 C76 -174.3(5) . . . . ?
C74 C75 C76 C77 -61.3(7) . . . . ?
C75 C76 C77 C78 177.8(5) . . . . ?
C76 C77 C78 C79 -176.4(5) . . . . ?
C77 C78 C79 C80 175.9(5) . . . . ?
C43 C42 C81 O7 167.9(4) . . . . ?
C41 C42 C81 O7 -14.5(6) . . . . ?
C43 C42 C81 O8 -13.0(5) . . . . ?
C41 C42 C81 O8 164.7(4) . . . . ?
O7 C81 O8 C82 7.1(6) . . . . ?
C42 C81 O8 C82 -172.0(3) . . . . ?
C81 O8 C82 C83 90.5(5) . . . . ?
O8 C82 C83 C84 165.6(4) . . . . ?
C82 C83 C84 C85 176.2(4) . . . . ?
C83 C84 C85 C86 57.8(7) . . . . ?
C84 C85 C86 C87 170.4(5) . . . . ?
C85 C86 C87 C88 64.4(7) . . . . ?
C86 C87 C88 C89 176.1(5) . . . . ?
C87 C88 C89 C90 -179.0(5) . . . . ?
C88 C89 C90 C91 -178.9(5) . . . . ?
C89 C90 C91 C92 -179.1(5) . . . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.089



_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  graphite
_chemical_absolute_configuration ?
