# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_LCuCl
_database_code_depnum_ccdc_archive 'CCDC 1557372'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
_audit_creation_date             2017-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H49 Cl Cu N2'
_chemical_formula_sum            'C66 H49 Cl Cu N2'
_chemical_formula_weight         969.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.093(2)
_cell_length_b                   17.7142(12)
_cell_length_c                   23.3196(16)
_cell_angle_alpha                90
_cell_angle_beta                 131.5420(10)
_cell_angle_gamma                90
_cell_volume                     10541.0(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.505
_cell_measurement_theta_min      2.171
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.9605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink-green
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            75729
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.399
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6535
_reflns_number_total             10364
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX3 V2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT-97 (sHELDRCIK, 2008)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         10364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+1.5872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1036
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(Cl0A)
3. Others
 Sof(Cl0A)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C14(H14), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C38(H38),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
 C60(H60), C62(H62)
4.b Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25425(10) 0.85633(15) 0.88459(15) 0.0191(6) Uani 1 1 d . . . . .
C2 C 0.25265(11) 0.79744(16) 0.92396(16) 0.0235(7) Uani 1 1 d . . . . .
H2 H 0.2774 0.7887 0.9777 0.028 Uiso 1 1 calc R . . . .
C3 C 0.20899(10) 0.75547(16) 0.87039(15) 0.0205(6) Uani 1 1 d . . . . .
H3 H 0.1980 0.7117 0.8800 0.025 Uiso 1 1 calc R . . . .
C4 C 0.18305(10) 0.78898(15) 0.79781(15) 0.0175(6) Uani 1 1 d . . . . .
C5 C 0.13791(10) 0.76454(15) 0.72655(15) 0.0169(6) Uani 1 1 d . . . . .
C6 C 0.11321(10) 0.80208(15) 0.65764(15) 0.0185(6) Uani 1 1 d . . . . .
C7 C 0.06803(10) 0.77936(16) 0.58332(15) 0.0188(6) Uani 1 1 d . . . . .
H7 H 0.0499 0.7328 0.5700 0.023 Uiso 1 1 calc R . . . .
C8 C 0.05505(10) 0.83673(15) 0.53387(15) 0.0207(6) Uani 1 1 d . . . . .
H8 H 0.0266 0.8373 0.4800 0.025 Uiso 1 1 calc R . . . .
C9 C 0.09191(10) 0.89446(15) 0.57810(15) 0.0182(6) Uani 1 1 d . . . . .
C10 C 0.29656(9) 0.91178(15) 0.91661(14) 0.0172(6) Uani 1 1 d . . . . .
C11 C 0.32555(10) 0.91283(15) 0.89320(14) 0.0185(6) Uani 1 1 d . . . . .
C12 C 0.36589(10) 0.96495(15) 0.92619(15) 0.0194(6) Uani 1 1 d . . . . .
H12 H 0.3847 0.9663 0.9094 0.023 Uiso 1 1 calc R . . . .
C13 C 0.37968(10) 1.01513(15) 0.98283(15) 0.0187(6) Uani 1 1 d . . . . .
C14 C 0.35104(10) 1.01271(15) 1.00609(15) 0.0201(6) Uani 1 1 d . . . . .
H14 H 0.3600 1.0461 1.0451 0.024 Uiso 1 1 calc R . . . .
C15 C 0.30971(10) 0.96241(15) 0.97332(15) 0.0189(6) Uani 1 1 d . . . . .
C16 C 0.31558(10) 0.85772(15) 0.83625(15) 0.0199(6) Uani 1 1 d . . . . .
C17 C 0.31309(10) 0.78051(16) 0.84466(16) 0.0233(7) Uani 1 1 d . . . . .
H17 H 0.3178 0.7624 0.8872 0.028 Uiso 1 1 calc R . . . .
C18 C 0.30389(11) 0.73019(18) 0.79185(18) 0.0323(8) Uani 1 1 d . . . . .
H18 H 0.3023 0.6776 0.7982 0.039 Uiso 1 1 calc R . . . .
C19 C 0.29693(12) 0.75573(18) 0.72940(19) 0.0368(8) Uani 1 1 d . . . . .
H19 H 0.2897 0.7210 0.6924 0.044 Uiso 1 1 calc R . . . .
C20 C 0.30056(12) 0.83141(18) 0.72142(17) 0.0342(8) Uani 1 1 d . . . . .
H20 H 0.2968 0.8490 0.6795 0.041 Uiso 1 1 calc R . . . .
C21 C 0.30968(11) 0.88256(17) 0.77439(16) 0.0267(7) Uani 1 1 d . . . . .
H21 H 0.3119 0.9350 0.7682 0.032 Uiso 1 1 calc R . . . .
C22 C 0.42393(10) 1.06911(16) 1.01895(14) 0.0194(6) Uani 1 1 d . . . . .
C23 C 0.46758(11) 1.05145(17) 1.02814(16) 0.0255(7) Uani 1 1 d . . . . .
H23 H 0.4692 1.0044 1.0103 0.031 Uiso 1 1 calc R . . . .
C24 C 0.50895(11) 1.10231(17) 1.06333(16) 0.0287(7) Uani 1 1 d . . . . .
H24 H 0.5386 1.0893 1.0694 0.034 Uiso 1 1 calc R . . . .
C25 C 0.50762(11) 1.17079(17) 1.08932(16) 0.0264(7) Uani 1 1 d . . . . .
H25 H 0.5360 1.2052 1.1132 0.032 Uiso 1 1 calc R . . . .
C26 C 0.46434(11) 1.18902(17) 1.08022(17) 0.0292(7) Uani 1 1 d . . . . .
H26 H 0.4630 1.2362 1.0982 0.035 Uiso 1 1 calc R . . . .
C27 C 0.42321(11) 1.13920(16) 1.04520(16) 0.0262(7) Uani 1 1 d . . . . .
H27 H 0.3936 1.1530 1.0388 0.031 Uiso 1 1 calc R . . . .
C28 C 0.27917(10) 0.96511(15) 0.99840(15) 0.0200(6) Uani 1 1 d . . . . .
C29 C 0.30381(11) 0.95609(16) 1.07490(16) 0.0233(7) Uani 1 1 d . . . . .
H29 H 0.3405 0.9474 1.1120 0.028 Uiso 1 1 calc R . . . .
C30 C 0.27501(11) 0.95969(17) 1.09734(16) 0.0282(7) Uani 1 1 d . . . . .
H30 H 0.2921 0.9530 1.1497 0.034 Uiso 1 1 calc R . . . .
C31 C 0.22187(11) 0.97295(17) 1.04437(17) 0.0297(7) Uani 1 1 d . . . . .
H31 H 0.2023 0.9753 1.0599 0.036 Uiso 1 1 calc R . . . .
C32 C 0.19738(11) 0.98281(18) 0.96835(17) 0.0311(7) Uani 1 1 d . . . . .
H32 H 0.1608 0.9925 0.9316 0.037 Uiso 1 1 calc R . . . .
C33 C 0.22562(10) 0.97869(16) 0.94515(16) 0.0246(7) Uani 1 1 d . . . . .
H33 H 0.2083 0.9852 0.8926 0.029 Uiso 1 1 calc R . . . .
C34 C 0.09061(10) 0.97070(15) 0.55175(15) 0.0183(6) Uani 1 1 d . . . . .
C35 C 0.08444(10) 1.03436(15) 0.58093(14) 0.0180(6) Uani 1 1 d . . . . .
C36 C 0.08335(10) 1.10578(16) 0.55489(15) 0.0200(6) Uani 1 1 d . . . . .
H36 H 0.0804 1.1489 0.5760 0.024 Uiso 1 1 calc R . . . .
C37 C 0.08651(10) 1.11603(15) 0.49876(15) 0.0185(6) Uani 1 1 d . . . . .
C38 C 0.09136(10) 1.05159(15) 0.46932(15) 0.0196(6) Uani 1 1 d . . . . .
H38 H 0.0928 1.0572 0.4302 0.024 Uiso 1 1 calc R . . . .
C39 C 0.09419(10) 0.97971(15) 0.49534(15) 0.0185(6) Uani 1 1 d . . . . .
C40 C 0.07936(10) 1.02753(16) 0.63944(15) 0.0200(6) Uani 1 1 d . . . . .
C41 C 0.04402(10) 0.97821(15) 0.63010(15) 0.0205(6) Uani 1 1 d . . . . .
H41 H 0.0213 0.9494 0.5844 0.025 Uiso 1 1 calc R . . . .
C42 C 0.04141(11) 0.97031(16) 0.68664(16) 0.0233(7) Uani 1 1 d . . . . .
H42 H 0.0172 0.9359 0.6797 0.028 Uiso 1 1 calc R . . . .
C43 C 0.07394(11) 1.01224(17) 0.75293(17) 0.0285(7) Uani 1 1 d . . . . .
H43 H 0.0723 1.0063 0.7918 0.034 Uiso 1 1 calc R . . . .
C44 C 0.10896(11) 1.06301(17) 0.76319(16) 0.0295(7) Uani 1 1 d . . . . .
H44 H 0.1309 1.0925 0.8086 0.035 Uiso 1 1 calc R . . . .
C45 C 0.11182(11) 1.07059(16) 0.70674(15) 0.0251(7) Uani 1 1 d . . . . .
H45 H 0.1360 1.1053 0.7138 0.030 Uiso 1 1 calc R . . . .
C46 C 0.08438(10) 1.19264(16) 0.47096(15) 0.0213(6) Uani 1 1 d . . . . .
C47 C 0.05569(10) 1.24930(16) 0.46950(15) 0.0235(7) Uani 1 1 d . . . . .
H47 H 0.0379 1.2389 0.4871 0.028 Uiso 1 1 calc R . . . .
C48 C 0.05256(11) 1.32094(16) 0.44275(15) 0.0266(7) Uani 1 1 d . . . . .
H48 H 0.0326 1.3591 0.4419 0.032 Uiso 1 1 calc R . . . .
C49 C 0.07849(11) 1.33677(17) 0.41726(16) 0.0289(7) Uani 1 1 d . . . . .
H49 H 0.0762 1.3857 0.3985 0.035 Uiso 1 1 calc R . . . .
C50 C 0.10767(11) 1.28120(16) 0.41928(15) 0.0263(7) Uani 1 1 d . . . . .
H50 H 0.1259 1.2922 0.4024 0.032 Uiso 1 1 calc R . . . .
C51 C 0.11073(10) 1.20928(16) 0.44566(15) 0.0239(7) Uani 1 1 d . . . . .
H51 H 0.1308 1.1714 0.4465 0.029 Uiso 1 1 calc R . . . .
C52 C 0.10370(10) 0.91370(16) 0.46639(16) 0.0217(6) Uani 1 1 d . . . . .
C53 C 0.06987(12) 0.89718(16) 0.38863(17) 0.0264(7) Uani 1 1 d . . . . .
H53 H 0.0391 0.9266 0.3536 0.032 Uiso 1 1 calc R . . . .
C54 C 0.08043(13) 0.83833(17) 0.36148(18) 0.0326(8) Uani 1 1 d . . . . .
H54 H 0.0571 0.8278 0.3081 0.039 Uiso 1 1 calc R . . . .
C55 C 0.12504(13) 0.79491(17) 0.4121(2) 0.0350(8) Uani 1 1 d . . . . .
H55 H 0.1325 0.7548 0.3936 0.042 Uiso 1 1 calc R . . . .
C56 C 0.15840(12) 0.81010(17) 0.48912(19) 0.0339(8) Uani 1 1 d . . . . .
H56 H 0.1889 0.7801 0.5239 0.041 Uiso 1 1 calc R . . . .
C57 C 0.14793(11) 0.86886(16) 0.51645(17) 0.0263(7) Uani 1 1 d . . . . .
H57 H 0.1712 0.8786 0.5699 0.032 Uiso 1 1 calc R . . . .
C58 C 0.11289(10) 0.69328(15) 0.72358(14) 0.0177(6) Uani 1 1 d . . . . .
C59 C 0.12607(10) 0.62416(16) 0.71107(15) 0.0205(6) Uani 1 1 d . . . . .
C60 C 0.10441(11) 0.55852(16) 0.71244(15) 0.0238(7) Uani 1 1 d . . . . .
H60 H 0.1125 0.5115 0.7029 0.029 Uiso 1 1 calc R . . . .
C61 C 0.07126(11) 0.55977(16) 0.72742(15) 0.0243(7) Uani 1 1 d . . . . .
C62 C 0.05792(10) 0.62889(16) 0.73749(15) 0.0232(7) Uani 1 1 d . . . . .
H62 H 0.0346 0.6305 0.7466 0.028 Uiso 1 1 calc R . . . .
C63 C 0.07749(10) 0.69620(16) 0.73479(14) 0.0201(6) Uani 1 1 d . . . . .
C64 C 0.16331(11) 0.62183(16) 0.69691(17) 0.0271(7) Uani 1 1 d . . . . .
H64A H 0.1462 0.6437 0.6466 0.041 Uiso 1 1 calc GR . . . .
H64B H 0.1730 0.5694 0.6983 0.041 Uiso 1 1 calc GR . . . .
H64C H 0.1949 0.6509 0.7367 0.041 Uiso 1 1 calc GR . . . .
C65 C 0.05080(13) 0.48715(17) 0.73351(18) 0.0368(8) Uani 1 1 d . . . . .
H65A H 0.0131 0.4831 0.6898 0.055 Uiso 1 1 calc GR . . . .
H65B H 0.0573 0.4873 0.7812 0.055 Uiso 1 1 calc GR . . . .
H65C H 0.0688 0.4441 0.7335 0.055 Uiso 1 1 calc GR . . . .
C66 C 0.05933(11) 0.77068(16) 0.74102(17) 0.0271(7) Uani 1 1 d . . . . .
H66A H 0.0898 0.8011 0.7814 0.041 Uiso 1 1 calc GR . . . .
H66B H 0.0374 0.7618 0.7536 0.041 Uiso 1 1 calc GR . . . .
H66C H 0.0389 0.7976 0.6921 0.041 Uiso 1 1 calc GR . . . .
N1 N 0.21200(8) 0.85210(12) 0.80896(12) 0.0174(5) Uani 1 1 d . . . . .
N2 N 0.12785(8) 0.87357(12) 0.65228(12) 0.0176(5) Uani 1 1 d . . . . .
Cu1 Cu 0.19207(2) 0.92172(2) 0.73275(2) 0.02010(10) Uani 1 1 d . . . . .
Cl1 Cl 0.21668(4) 1.01905(5) 0.71183(11) 0.0312(4) Uani 0.932(5) 1 d . . P A 1
Cl0A Cl 0.2248(6) 1.0268(8) 0.7492(14) 0.0312(4) Uani 0.068(5) 1 d . . P A 1


_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
C1 C2 1.414(4) . ?
C1 C10 1.475(4) . ?
C1 N1 1.350(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(4) . ?
C4 C5 1.388(4) . ?
C4 N1 1.397(3) . ?
C5 C6 1.392(4) . ?
C5 C58 1.499(4) . ?
C6 C7 1.413(4) . ?
C6 N2 1.397(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(4) . ?
C9 C34 1.472(4) . ?
C9 N2 1.349(3) . ?
C10 C11 1.411(4) . ?
C10 C15 1.403(4) . ?
C11 C12 1.390(4) . ?
C11 C16 1.494(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C13 C14 1.397(4) . ?
C13 C22 1.488(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(4) . ?
C15 C28 1.495(4) . ?
C16 C17 1.392(4) . ?
C16 C21 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(4) . ?
C22 C27 1.392(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(4) . ?
C28 C33 1.388(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(4) . ?
C34 C39 1.409(4) . ?
C35 C36 1.393(4) . ?
C35 C40 1.490(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(4) . ?
C37 C38 1.397(4) . ?
C37 C46 1.485(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(4) . ?
C39 C52 1.489(4) . ?
C40 C41 1.384(4) . ?
C40 C45 1.402(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(4) . ?
C46 C51 1.395(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.378(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.389(4) . ?
C52 C57 1.390(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.372(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.385(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.400(4) . ?
C58 C63 1.395(4) . ?
C59 C60 1.389(4) . ?
C59 C64 1.510(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(4) . ?
C61 C62 1.379(4) . ?
C61 C65 1.514(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.388(4) . ?
C63 C66 1.505(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N1 Cu1 1.881(2) . ?
N2 Cu1 1.896(2) . ?
Cu1 Cl1 2.1112(10) . ?
Cu1 Cl0A 2.071(14) . ?
Cl1 Cl0A 0.73(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 127.5(2) . . ?
N1 C1 C2 109.9(2) . . ?
N1 C1 C10 122.4(2) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 C1 107.2(2) . . ?
C3 C2 H2 126.4 . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.6(2) . . ?
C4 C3 H3 126.2 . . ?
C5 C4 C3 128.1(2) . . ?
C5 C4 N1 123.9(2) . . ?
N1 C4 C3 107.9(2) . . ?
C4 C5 C6 125.1(2) . . ?
C4 C5 C58 117.6(2) . . ?
C6 C5 C58 117.3(2) . . ?
C5 C6 C7 127.8(2) . . ?
C5 C6 N2 123.9(2) . . ?
N2 C6 C7 108.2(2) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 C6 107.6(2) . . ?
C8 C7 H7 126.2 . . ?
C7 C8 H8 126.6 . . ?
C7 C8 C9 106.8(2) . . ?
C9 C8 H8 126.6 . . ?
C8 C9 C34 126.7(2) . . ?
N2 C9 C8 110.6(2) . . ?
N2 C9 C34 122.5(2) . . ?
C11 C10 C1 120.9(2) . . ?
C15 C10 C1 119.8(2) . . ?
C15 C10 C11 119.2(2) . . ?
C10 C11 C16 122.0(2) . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 C16 119.0(2) . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.5(2) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 117.8(2) . . ?
C12 C13 C22 121.7(2) . . ?
C14 C13 C22 120.5(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C28 121.3(2) . . ?
C14 C15 C10 120.1(2) . . ?
C14 C15 C28 118.6(2) . . ?
C17 C16 C11 121.0(2) . . ?
C21 C16 C11 120.4(2) . . ?
C21 C16 C17 118.5(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C13 121.5(2) . . ?
C23 C22 C27 117.5(3) . . ?
C27 C22 C13 121.0(2) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 118.9(3) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.7(3) . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C15 120.9(2) . . ?
C29 C28 C33 119.1(2) . . ?
C33 C28 C15 120.0(2) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.3(3) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C9 120.5(2) . . ?
C35 C34 C39 119.7(2) . . ?
C39 C34 C9 119.8(2) . . ?
C34 C35 C40 121.6(2) . . ?
C36 C35 C34 119.2(2) . . ?
C36 C35 C40 119.2(2) . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C37 122.1(3) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 117.6(2) . . ?
C36 C37 C46 121.1(2) . . ?
C38 C37 C46 121.3(2) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.2(2) . . ?
C39 C38 H38 118.9 . . ?
C34 C39 C52 120.9(2) . . ?
C38 C39 C34 119.3(3) . . ?
C38 C39 C52 119.7(2) . . ?
C41 C40 C35 121.7(2) . . ?
C41 C40 C45 118.6(2) . . ?
C45 C40 C35 119.7(2) . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C40 C45 H45 119.7 . . ?
C44 C45 C40 120.6(3) . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C37 120.1(2) . . ?
C47 C46 C51 118.6(3) . . ?
C51 C46 C37 121.3(3) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.1(3) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 119.9(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(3) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.7(3) . . ?
C51 C50 H50 119.6 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.1(3) . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C39 121.0(2) . . ?
C57 C52 C39 120.6(2) . . ?
C57 C52 C53 118.4(3) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(3) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.7(3) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.5(3) . . ?
C57 C56 H56 119.8 . . ?
C52 C57 H57 119.7 . . ?
C56 C57 C52 120.7(3) . . ?
C56 C57 H57 119.7 . . ?
C59 C58 C5 119.7(2) . . ?
C63 C58 C5 119.8(2) . . ?
C63 C58 C59 120.6(2) . . ?
C58 C59 C64 120.1(2) . . ?
C60 C59 C58 118.6(2) . . ?
C60 C59 C64 121.3(3) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 C59 121.8(3) . . ?
C61 C60 H60 119.1 . . ?
C60 C61 C65 120.9(3) . . ?
C62 C61 C60 118.2(3) . . ?
C62 C61 C65 120.9(3) . . ?
C61 C62 H62 118.9 . . ?
C61 C62 C63 122.1(2) . . ?
C63 C62 H62 118.9 . . ?
C58 C63 C66 120.9(2) . . ?
C62 C63 C58 118.6(3) . . ?
C62 C63 C66 120.5(2) . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C1 N1 C4 107.3(2) . . ?
C1 N1 Cu1 127.01(18) . . ?
C4 N1 Cu1 125.50(17) . . ?
C6 N2 Cu1 124.47(17) . . ?
C9 N2 C6 106.8(2) . . ?
C9 N2 Cu1 128.07(18) . . ?
N1 Cu1 N2 95.55(9) . . ?
N1 Cu1 Cl1 143.48(8) . . ?
N1 Cu1 Cl0A 127.0(7) . . ?
N2 Cu1 Cl1 120.91(8) . . ?
N2 Cu1 Cl0A 135.6(5) . . ?
Cl0A Cu1 Cl1 20.1(7) . . ?
Cl0A Cl1 Cu1 76.8(11) . . ?
Cl1 Cl0A Cu1 83.0(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.8(3) . . . . ?
C1 C10 C11 C12 -178.5(2) . . . . ?
C1 C10 C11 C16 -0.9(4) . . . . ?
C1 C10 C15 C14 177.3(2) . . . . ?
C1 C10 C15 C28 -4.3(4) . . . . ?
C1 N1 Cu1 N2 -174.8(2) . . . . ?
C1 N1 Cu1 Cl1 8.1(3) . . . . ?
C1 N1 Cu1 Cl0A -8.4(6) . . . . ?
C2 C1 C10 C11 114.9(3) . . . . ?
C2 C1 C10 C15 -62.6(4) . . . . ?
C2 C1 N1 C4 -1.7(3) . . . . ?
C2 C1 N1 Cu1 173.88(18) . . . . ?
C2 C3 C4 C5 178.0(3) . . . . ?
C2 C3 C4 N1 -0.2(3) . . . . ?
C3 C4 C5 C6 177.1(3) . . . . ?
C3 C4 C5 C58 -1.2(4) . . . . ?
C3 C4 N1 C1 1.1(3) . . . . ?
C3 C4 N1 Cu1 -174.50(17) . . . . ?
C4 C5 C6 C7 178.4(3) . . . . ?
C4 C5 C6 N2 -6.7(4) . . . . ?
C4 C5 C58 C59 -92.9(3) . . . . ?
C4 C5 C58 C63 85.9(3) . . . . ?
C4 N1 Cu1 N2 0.0(2) . . . . ?
C4 N1 Cu1 Cl1 -177.10(16) . . . . ?
C4 N1 Cu1 Cl0A 166.3(6) . . . . ?
C5 C4 N1 C1 -177.1(2) . . . . ?
C5 C4 N1 Cu1 7.3(4) . . . . ?
C5 C6 C7 C8 174.6(3) . . . . ?
C5 C6 N2 C9 -173.6(2) . . . . ?
C5 C6 N2 Cu1 15.1(3) . . . . ?
C5 C58 C59 C60 176.8(2) . . . . ?
C5 C58 C59 C64 -2.9(4) . . . . ?
C5 C58 C63 C62 -175.2(2) . . . . ?
C5 C58 C63 C66 6.9(4) . . . . ?
C6 C5 C58 C59 88.7(3) . . . . ?
C6 C5 C58 C63 -92.6(3) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C6 N2 Cu1 N1 -10.4(2) . . . . ?
C6 N2 Cu1 Cl1 167.52(17) . . . . ?
C6 N2 Cu1 Cl0A -174.8(9) . . . . ?
C7 C6 N2 C9 2.1(3) . . . . ?
C7 C6 N2 Cu1 -169.26(17) . . . . ?
C7 C8 C9 C34 -172.6(2) . . . . ?
C7 C8 C9 N2 1.9(3) . . . . ?
C8 C9 C34 C35 114.8(3) . . . . ?
C8 C9 C34 C39 -63.5(4) . . . . ?
C8 C9 N2 C6 -2.5(3) . . . . ?
C8 C9 N2 Cu1 168.43(17) . . . . ?
C9 C34 C35 C36 -180.0(2) . . . . ?
C9 C34 C35 C40 0.4(4) . . . . ?
C9 C34 C39 C38 178.1(2) . . . . ?
C9 C34 C39 C52 -5.1(4) . . . . ?
C9 N2 Cu1 N1 -179.9(2) . . . . ?
C9 N2 Cu1 Cl1 -1.9(3) . . . . ?
C9 N2 Cu1 Cl0A 15.8(9) . . . . ?
C10 C1 C2 C3 -173.5(3) . . . . ?
C10 C1 N1 C4 173.7(2) . . . . ?
C10 C1 N1 Cu1 -10.7(4) . . . . ?
C10 C11 C12 C13 1.5(4) . . . . ?
C10 C11 C16 C17 -50.2(4) . . . . ?
C10 C11 C16 C21 131.2(3) . . . . ?
C10 C15 C28 C29 124.4(3) . . . . ?
C10 C15 C28 C33 -57.3(4) . . . . ?
C11 C10 C15 C14 -0.3(4) . . . . ?
C11 C10 C15 C28 178.1(2) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C11 C12 C13 C22 178.3(2) . . . . ?
C11 C16 C17 C18 -180.0(2) . . . . ?
C11 C16 C21 C20 179.8(3) . . . . ?
C12 C11 C16 C17 127.4(3) . . . . ?
C12 C11 C16 C21 -51.2(4) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C12 C13 C22 C23 -31.5(4) . . . . ?
C12 C13 C22 C27 148.9(3) . . . . ?
C13 C14 C15 C10 1.1(4) . . . . ?
C13 C14 C15 C28 -177.3(2) . . . . ?
C13 C22 C23 C24 -178.9(3) . . . . ?
C13 C22 C27 C26 178.6(3) . . . . ?
C14 C13 C22 C23 147.5(3) . . . . ?
C14 C13 C22 C27 -32.1(4) . . . . ?
C14 C15 C28 C29 -57.2(4) . . . . ?
C14 C15 C28 C33 121.1(3) . . . . ?
C15 C10 C11 C12 -1.0(4) . . . . ?
C15 C10 C11 C16 176.6(2) . . . . ?
C15 C28 C29 C30 179.2(3) . . . . ?
C15 C28 C33 C32 -178.7(3) . . . . ?
C16 C11 C12 C13 -176.1(2) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C16 C21 C20 1.1(4) . . . . ?
C17 C18 C19 C20 1.6(5) . . . . ?
C18 C19 C20 C21 -1.8(5) . . . . ?
C19 C20 C21 C16 0.5(5) . . . . ?
C21 C16 C17 C18 -1.3(4) . . . . ?
C22 C13 C14 C15 -179.7(2) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C22 C27 C26 -1.1(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C25 C26 C27 C22 0.9(4) . . . . ?
C27 C22 C23 C24 0.8(4) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C29 C28 C33 C32 -0.3(4) . . . . ?
C29 C30 C31 C32 -0.1(5) . . . . ?
C30 C31 C32 C33 0.7(5) . . . . ?
C31 C32 C33 C28 -0.5(5) . . . . ?
C33 C28 C29 C30 0.8(4) . . . . ?
C34 C9 N2 C6 172.3(2) . . . . ?
C34 C9 N2 Cu1 -16.8(4) . . . . ?
C34 C35 C36 C37 2.1(4) . . . . ?
C34 C35 C40 C41 -50.1(4) . . . . ?
C34 C35 C40 C45 128.4(3) . . . . ?
C34 C39 C52 C53 124.8(3) . . . . ?
C34 C39 C52 C57 -57.9(3) . . . . ?
C35 C34 C39 C38 -0.2(4) . . . . ?
C35 C34 C39 C52 176.6(2) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C35 C36 C37 C46 179.0(2) . . . . ?
C35 C40 C41 C42 177.2(2) . . . . ?
C35 C40 C45 C44 -177.7(3) . . . . ?
C36 C35 C40 C41 130.3(3) . . . . ?
C36 C35 C40 C45 -51.2(4) . . . . ?
C36 C37 C38 C39 -1.4(4) . . . . ?
C36 C37 C46 C47 -31.0(4) . . . . ?
C36 C37 C46 C51 149.2(3) . . . . ?
C37 C38 C39 C34 1.8(4) . . . . ?
C37 C38 C39 C52 -175.0(2) . . . . ?
C37 C46 C47 C48 -179.1(2) . . . . ?
C37 C46 C51 C50 179.4(2) . . . . ?
C38 C37 C46 C47 148.5(3) . . . . ?
C38 C37 C46 C51 -31.3(4) . . . . ?
C38 C39 C52 C53 -58.4(4) . . . . ?
C38 C39 C52 C57 119.0(3) . . . . ?
C39 C34 C35 C36 -1.7(4) . . . . ?
C39 C34 C35 C40 178.7(2) . . . . ?
C39 C52 C53 C54 176.3(2) . . . . ?
C39 C52 C57 C56 -176.3(3) . . . . ?
C40 C35 C36 C37 -178.3(2) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
C41 C40 C45 C44 0.9(4) . . . . ?
C41 C42 C43 C44 0.7(4) . . . . ?
C42 C43 C44 C45 -1.1(4) . . . . ?
C43 C44 C45 C40 0.3(4) . . . . ?
C45 C40 C41 C42 -1.3(4) . . . . ?
C46 C37 C38 C39 179.0(2) . . . . ?
C46 C47 C48 C49 -0.2(4) . . . . ?
C47 C46 C51 C50 -0.4(4) . . . . ?
C47 C48 C49 C50 -0.5(4) . . . . ?
C48 C49 C50 C51 0.9(4) . . . . ?
C49 C50 C51 C46 -0.4(4) . . . . ?
C51 C46 C47 C48 0.7(4) . . . . ?
C52 C53 C54 C55 0.3(4) . . . . ?
C53 C52 C57 C56 1.2(4) . . . . ?
C53 C54 C55 C56 0.5(4) . . . . ?
C54 C55 C56 C57 -0.4(5) . . . . ?
C55 C56 C57 C52 -0.4(4) . . . . ?
C57 C52 C53 C54 -1.1(4) . . . . ?
C58 C5 C6 C7 -3.3(4) . . . . ?
C58 C5 C6 N2 171.5(2) . . . . ?
C58 C59 C60 C61 -1.4(4) . . . . ?
C59 C58 C63 C62 3.5(4) . . . . ?
C59 C58 C63 C66 -174.3(2) . . . . ?
C59 C60 C61 C62 3.1(4) . . . . ?
C59 C60 C61 C65 -176.2(3) . . . . ?
C60 C61 C62 C63 -1.5(4) . . . . ?
C61 C62 C63 C58 -1.8(4) . . . . ?
C61 C62 C63 C66 176.1(3) . . . . ?
C63 C58 C59 C60 -2.0(4) . . . . ?
C63 C58 C59 C64 178.4(2) . . . . ?
C64 C59 C60 C61 178.2(3) . . . . ?
C65 C61 C62 C63 177.8(3) . . . . ?
N1 C1 C2 C3 1.6(3) . . . . ?
N1 C1 C10 C11 -59.6(4) . . . . ?
N1 C1 C10 C15 122.9(3) . . . . ?
N1 C4 C5 C6 -5.1(4) . . . . ?
N1 C4 C5 C58 176.7(2) . . . . ?
N2 C6 C7 C8 -0.9(3) . . . . ?
N2 C9 C34 C35 -59.1(3) . . . . ?
N2 C9 C34 C39 122.6(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.729 0.250 0.021 601.6 6.6 ?
2 -0.009 0.750 -0.759 601.6 6.6 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LCuOEt
_database_code_depnum_ccdc_archive 'CCDC 1557373'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
_audit_creation_date             2017-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H54 Cu N2 O'
_chemical_formula_sum            'C68 H54 Cu N2 O'
_chemical_formula_weight         978.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.6142(9)
_cell_length_b                   13.5161(6)
_cell_length_c                   20.0152(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.137(2)
_cell_angle_gamma                90
_cell_volume                     5275.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9642
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.7528
_shelx_estimated_absorpt_T_min   0.6552
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1279 before and 0.0782 after correction.
The Ratio of minimum to maximum transmission is 0.9512.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1499
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            105630
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.118
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.542
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6303
_reflns_number_total             9400
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+15.1054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1388
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01K(H01E,H01J)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00J(H00J), C00K(H00K), C00M(H00M), C00P(H00P),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C012(H012), C013(H013), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01S), C01T(H01W), C01U(H01X),
 C01W(H01Z), C01X(H01), C01Y(H0AA), C01Z(H1AA)
2.c Idealised Me refined as rotating group:
 C01Q(H01K,H01Q,H01R), C01S(H01T,H01U,H01V), C01V(H01Y,H,HA), C020(H02A,H02B,
 H02C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.74484(2) 0.72964(4) 0.49182(2) 0.01835(14) Uani 1 1 d . . . . .
N002 N 0.72503(16) 0.8572(2) 0.52840(15) 0.0178(8) Uani 1 1 d . . . . .
O003 O 0.68287(15) 0.6472(2) 0.45736(15) 0.0360(8) Uani 1 1 d . . . . .
N004 N 0.84081(15) 0.7381(2) 0.51996(15) 0.0159(7) Uani 1 1 d . . . . .
C005 C 0.88770(19) 0.6673(3) 0.51341(18) 0.0165(9) Uani 1 1 d . . . . .
C006 C 0.87386(18) 0.5756(3) 0.47435(19) 0.0154(9) Uani 1 1 d . . . . .
C007 C 0.9025(2) 0.4812(3) 0.58251(19) 0.0185(9) Uani 1 1 d . . . . .
C008 C 0.88518(18) 0.4845(3) 0.50785(19) 0.0160(9) Uani 1 1 d . . . . .
C009 C 0.85600(18) 0.5773(3) 0.40426(19) 0.0152(9) Uani 1 1 d . . . . .
C00A C 0.55636(19) 0.8872(3) 0.4462(2) 0.0197(9) Uani 1 1 d . . . . .
C00B C 0.87416(19) 0.8140(3) 0.55756(19) 0.0172(9) Uani 1 1 d . . . . .
C00C C 0.6641(2) 0.9022(3) 0.52481(19) 0.0199(9) Uani 1 1 d . . . . .
C00D C 0.57919(19) 0.9685(3) 0.40463(19) 0.0183(9) Uani 1 1 d . . . . .
C00E C 0.94374(19) 0.7868(3) 0.57356(18) 0.0191(9) Uani 1 1 d . . . . .
H00E H 0.9783 0.8252 0.5983 0.023 Uiso 1 1 calc R . . . .
C00F C 0.86797(19) 0.3983(3) 0.40114(19) 0.0176(9) Uani 1 1 d . . . . .
C00G C 0.88113(18) 0.3976(3) 0.47120(19) 0.0176(9) Uani 1 1 d . . . . .
H00G H 0.8874 0.3361 0.4941 0.021 Uiso 1 1 calc R . . . .
C00H C 0.84101(19) 0.6716(3) 0.36657(18) 0.0147(9) Uani 1 1 d . . . . .
C00I C 0.7731(2) 0.9224(3) 0.56134(19) 0.0189(9) Uani 1 1 d . . . . .
C00J C 0.7830(2) 0.6769(3) 0.31970(19) 0.0187(9) Uani 1 1 d . . . . .
H00J H 0.7541 0.6207 0.3121 0.022 Uiso 1 1 calc R . . . .
C00K C 0.95219(19) 0.6949(3) 0.54684(19) 0.0184(9) Uani 1 1 d . . . . .
H00K H 0.9932 0.6571 0.5501 0.022 Uiso 1 1 calc R . . . .
C00L C 0.87332(19) 0.3045(3) 0.36274(19) 0.0182(9) Uani 1 1 d . . . . .
C00M C 0.85400(18) 0.4883(3) 0.36903(19) 0.0169(9) Uani 1 1 d . . . . .
H00M H 0.8428 0.4892 0.3217 0.020 Uiso 1 1 calc R . . . .
C00N C 0.59905(19) 0.8511(3) 0.5021(2) 0.0203(9) Uani 1 1 d . . . . .
C00O C 0.84225(19) 0.8995(3) 0.57702(19) 0.0178(9) Uani 1 1 d . . . . .
C00P C 0.88258(19) 0.7543(3) 0.37546(19) 0.0199(9) Uani 1 1 d . . . . .
H00P H 0.9229 0.7516 0.4063 0.024 Uiso 1 1 calc R . . . .
C00Q C 0.88484(19) 0.9683(3) 0.6231(2) 0.0194(9) Uani 1 1 d . . . . .
C00R C 0.8960(2) 0.9418(3) 0.6914(2) 0.0231(10) Uani 1 1 d . . . . .
C00S C 0.5773(2) 0.7698(3) 0.5388(2) 0.0236(9) Uani 1 1 d . . . . .
C00T C 0.6710(2) 0.9987(3) 0.5518(2) 0.0258(10) Uani 1 1 d . . . . .
H00T H 0.6356 1.0465 0.5531 0.031 Uiso 1 1 calc R . . . .
C00U C 0.7383(2) 1.0098(3) 0.5758(2) 0.0240(10) Uani 1 1 d . . . . .
H00U H 0.7582 1.0664 0.5983 0.029 Uiso 1 1 calc R . . . .
C00V C 0.5133(2) 0.7291(3) 0.5200(2) 0.0255(10) Uani 1 1 d . . . . .
H00V H 0.4994 0.6731 0.5439 0.031 Uiso 1 1 calc R . . . .
C00W C 0.4920(2) 0.8460(3) 0.4314(2) 0.0239(10) Uani 1 1 d . . . . .
H00W H 0.4625 0.8725 0.3951 0.029 Uiso 1 1 calc R . . . .
C00X C 0.6588(2) 1.0368(3) 0.3331(2) 0.0275(10) Uani 1 1 d . . . . .
H00X H 0.6990 1.0300 0.3109 0.033 Uiso 1 1 calc R . . . .
C00Y C 0.8615(2) 0.5284(3) 0.6257(2) 0.0258(10) Uani 1 1 d . . . . .
H00Y H 0.8210 0.5618 0.6076 0.031 Uiso 1 1 calc R . . . .
C00Z C 0.6389(2) 0.9610(3) 0.3720(2) 0.0268(10) Uani 1 1 d . . . . .
H00Z H 0.6658 0.9025 0.3769 0.032 Uiso 1 1 calc R . . . .
C010 C 0.7669(2) 0.7634(3) 0.2842(2) 0.0244(10) Uani 1 1 d . . . . .
H010 H 0.7272 0.7661 0.2526 0.029 Uiso 1 1 calc R . . . .
C011 C 0.4685(2) 0.7670(3) 0.4677(2) 0.0266(10) Uani 1 1 d . . . . .
C012 C 0.8435(2) 0.2171(3) 0.3824(2) 0.0251(10) Uani 1 1 d . . . . .
H012 H 0.8166 0.2179 0.4192 0.030 Uiso 1 1 calc R . . . .
C013 C 0.9613(2) 0.4325(3) 0.6106(2) 0.0214(9) Uani 1 1 d . . . . .
H013 H 0.9897 0.3991 0.5822 0.026 Uiso 1 1 calc R . . . .
C014 C 0.61921(19) 0.7320(3) 0.5999(2) 0.0253(10) Uani 1 1 d . . . . .
C015 C 0.9129(2) 1.0550(3) 0.6002(2) 0.0249(10) Uani 1 1 d . . . . .
C016 C 0.5416(2) 1.0555(3) 0.3964(2) 0.0226(10) Uani 1 1 d . . . . .
H016 H 0.5010 1.0625 0.4179 0.027 Uiso 1 1 calc R . . . .
C017 C 0.9115(2) 0.3024(3) 0.3082(2) 0.0239(10) Uani 1 1 d . . . . .
H017 H 0.9314 0.3616 0.2935 0.029 Uiso 1 1 calc R . . . .
C018 C 0.8084(2) 0.8453(3) 0.2945(2) 0.0258(10) Uani 1 1 d . . . . .
H018 H 0.7972 0.9046 0.2702 0.031 Uiso 1 1 calc R . . . .
C019 C 0.8665(2) 0.8413(3) 0.3402(2) 0.0250(10) Uani 1 1 d . . . . .
H019 H 0.8952 0.8977 0.3475 0.030 Uiso 1 1 calc R . . . .
C01A C 0.6212(2) 1.1229(3) 0.3258(2) 0.0294(11) Uani 1 1 d . . . . .
H01A H 0.6356 1.1756 0.2992 0.035 Uiso 1 1 calc R . . . .
C01B C 0.9788(2) 0.4323(3) 0.6794(2) 0.0292(11) Uani 1 1 d . . . . .
H01B H 1.0193 0.3995 0.6980 0.035 Uiso 1 1 calc R . . . .
C01C C 0.9352(2) 1.0047(3) 0.7352(2) 0.0283(11) Uani 1 1 d . . . . .
H01C H 0.9438 0.9868 0.7813 0.034 Uiso 1 1 calc R . . . .
C01D C 0.8791(2) 0.5270(3) 0.6943(2) 0.0317(11) Uani 1 1 d . . . . .
H01D H 0.8505 0.5590 0.7232 0.038 Uiso 1 1 calc R . . . .
C01E C 0.3973(2) 0.7301(3) 0.4537(2) 0.0312(11) Uani 1 1 d . . . . .
C01F C 0.6404(2) 0.6332(3) 0.6040(2) 0.0324(11) Uani 1 1 d . . . . .
H01F H 0.6291 0.5897 0.5672 0.039 Uiso 1 1 calc R . . . .
C01G C 0.9378(2) 0.4796(3) 0.7212(2) 0.0320(11) Uani 1 1 d . . . . .
H01G H 0.9501 0.4794 0.7684 0.038 Uiso 1 1 calc R . . . .
C01H C 0.6361(2) 0.7937(4) 0.6550(2) 0.0314(11) Uani 1 1 d . . . . .
H01H H 0.6225 0.8612 0.6526 0.038 Uiso 1 1 calc R . . . .
C01I C 0.3614(2) 0.7394(4) 0.3930(2) 0.0400(12) Uani 1 1 d . . . . .
H01I H 0.3833 0.7672 0.3572 0.048 Uiso 1 1 calc R . . . .
C01J C 0.9620(2) 1.0923(3) 0.7140(2) 0.0277(10) Uani 1 1 d . . . . .
C01K C 0.6343(2) 0.6474(4) 0.4003(2) 0.0376(12) Uani 1 1 d . . . . .
H01E H 0.6553 0.6743 0.3614 0.045 Uiso 1 1 calc R . . . .
H01J H 0.5951 0.6903 0.4086 0.045 Uiso 1 1 calc R . . . .
C01L C 0.9205(2) 0.2134(3) 0.2749(2) 0.0309(11) Uani 1 1 d . . . . .
H01L H 0.9467 0.2120 0.2376 0.037 Uiso 1 1 calc R . . . .
C01M C 0.8915(2) 0.1274(3) 0.2959(2) 0.0344(12) Uani 1 1 d . . . . .
H01M H 0.8984 0.0668 0.2736 0.041 Uiso 1 1 calc R . . . .
C01N C 0.8527(2) 0.1293(3) 0.3490(2) 0.0310(11) Uani 1 1 d . . . . .
H01N H 0.8322 0.0702 0.3629 0.037 Uiso 1 1 calc R . . . .
C01O C 0.9502(2) 1.1164(3) 0.6467(2) 0.0293(11) Uani 1 1 d . . . . .
H01O H 0.9681 1.1767 0.6316 0.035 Uiso 1 1 calc R . . . .
C01P C 0.5623(2) 1.1317(3) 0.3577(2) 0.0303(11) Uani 1 1 d . . . . .
H01P H 0.5360 1.1907 0.3528 0.036 Uiso 1 1 calc R . . . .
C01Q C 0.8668(3) 0.8485(3) 0.7176(2) 0.0385(12) Uani 1 1 d . . . . .
H01K H 0.8187 0.8419 0.6991 0.058 Uiso 1 1 calc GR . . . .
H01Q H 0.8697 0.8514 0.7668 0.058 Uiso 1 1 calc GR . . . .
H01R H 0.8929 0.7914 0.7040 0.058 Uiso 1 1 calc GR . . . .
C01R C 0.6783(2) 0.5990(4) 0.6624(2) 0.0399(13) Uani 1 1 d . . . . .
H01S H 0.6939 0.5324 0.6648 0.048 Uiso 1 1 calc R . . . .
C01S C 0.9028(3) 1.0818(4) 0.5277(2) 0.0425(13) Uani 1 1 d . . . . .
H01T H 0.9164 1.0260 0.5007 0.064 Uiso 1 1 calc GR . . . .
H01U H 0.9311 1.1396 0.5197 0.064 Uiso 1 1 calc GR . . . .
H01V H 0.8544 1.0975 0.5147 0.064 Uiso 1 1 calc GR . . . .
C01T C 0.2931(3) 0.7095(4) 0.3807(3) 0.0460(14) Uani 1 1 d . . . . .
H01W H 0.2691 0.7189 0.3374 0.055 Uiso 1 1 calc R . . . .
C01U C 0.6933(3) 0.6611(4) 0.7168(3) 0.0459(14) Uani 1 1 d . . . . .
H01X H 0.7180 0.6367 0.7568 0.055 Uiso 1 1 calc R . . . .
C01V C 1.0015(2) 1.1597(4) 0.7643(2) 0.0407(13) Uani 1 1 d . . . . .
H01Y H 0.9760 1.1680 0.8035 0.061 Uiso 1 1 calc GR . . . .
H H 1.0077 1.2243 0.7436 0.061 Uiso 1 1 calc GR . . . .
HA H 1.0465 1.1306 0.7786 0.061 Uiso 1 1 calc GR . . . .
C01W C 0.6724(2) 0.7583(4) 0.7131(2) 0.0421(13) Uani 1 1 d . . . . .
H01Z H 0.6830 0.8010 0.7504 0.051 Uiso 1 1 calc R . . . .
C01X C 0.2612(3) 0.6679(4) 0.4290(3) 0.0499(15) Uani 1 1 d . . . . .
H01 H 0.2158 0.6435 0.4195 0.060 Uiso 1 1 calc R . . . .
C01Y C 0.3626(3) 0.6920(4) 0.5060(3) 0.0541(15) Uani 1 1 d . . . . .
H0AA H 0.3858 0.6877 0.5501 0.065 Uiso 1 1 calc R . . . .
C01Z C 0.2953(3) 0.6606(5) 0.4944(3) 0.0638(18) Uani 1 1 d . . . . .
H1AA H 0.2723 0.6345 0.5300 0.077 Uiso 1 1 calc R . . . .
C020 C 0.6091(4) 0.5435(4) 0.3850(3) 0.071(2) Uani 1 1 d . . . . .
H02A H 0.5757 0.5441 0.3450 0.107 Uiso 1 1 calc GR . . . .
H02B H 0.5874 0.5176 0.4233 0.107 Uiso 1 1 calc GR . . . .
H02C H 0.6480 0.5012 0.3768 0.107 Uiso 1 1 calc GR . . . .


_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
Cu01 N002 1.929(3) . ?
Cu01 O003 1.737(3) . ?
Cu01 N004 1.910(3) . ?
N002 C00C 1.337(5) . ?
N002 C00I 1.403(5) . ?
O003 C01K 1.407(5) . ?
N004 C005 1.343(5) . ?
N004 C00B 1.393(5) . ?
C005 C006 1.475(5) . ?
C005 C00K 1.416(5) . ?
C006 C008 1.408(5) . ?
C006 C009 1.409(5) . ?
C007 C008 1.497(5) . ?
C007 C00Y 1.397(6) . ?
C007 C013 1.393(5) . ?
C008 C00G 1.383(5) . ?
C009 C00H 1.494(5) . ?
C009 C00M 1.392(5) . ?
C00A C00D 1.477(5) . ?
C00A C00N 1.411(6) . ?
C00A C00W 1.383(5) . ?
C00B C00E 1.417(5) . ?
C00B C00O 1.390(5) . ?
C00C C00N 1.479(6) . ?
C00C C00T 1.413(6) . ?
C00D C00Z 1.404(5) . ?
C00D C016 1.387(6) . ?
C00E H00E 0.9500 . ?
C00E C00K 1.369(5) . ?
C00F C00G 1.398(5) . ?
C00F C00L 1.492(5) . ?
C00F C00M 1.389(5) . ?
C00G H00G 0.9500 . ?
C00H C00J 1.398(5) . ?
C00H C00P 1.384(5) . ?
C00I C00O 1.393(5) . ?
C00I C00U 1.410(5) . ?
C00J H00J 0.9500 . ?
C00J C010 1.386(6) . ?
C00K H00K 0.9500 . ?
C00L C012 1.393(6) . ?
C00L C017 1.388(6) . ?
C00M H00M 0.9500 . ?
C00N C00S 1.412(6) . ?
C00O C00Q 1.500(5) . ?
C00P H00P 0.9500 . ?
C00P C019 1.390(5) . ?
C00Q C00R 1.409(6) . ?
C00Q C015 1.393(6) . ?
C00R C01C 1.393(6) . ?
C00R C01Q 1.502(6) . ?
C00S C00V 1.385(6) . ?
C00S C014 1.491(6) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.364(6) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C011 1.390(6) . ?
C00W H00W 0.9500 . ?
C00W C011 1.397(6) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.369(6) . ?
C00X C01A 1.376(6) . ?
C00Y H00Y 0.9500 . ?
C00Y C01D 1.380(6) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C018 1.376(6) . ?
C011 C01E 1.482(6) . ?
C012 H012 0.9500 . ?
C012 C01N 1.384(6) . ?
C013 H013 0.9500 . ?
C013 C01B 1.384(6) . ?
C014 C01F 1.398(6) . ?
C014 C01H 1.394(6) . ?
C015 C01O 1.393(6) . ?
C015 C01S 1.490(6) . ?
C016 H016 0.9500 . ?
C016 C01P 1.376(6) . ?
C017 H017 0.9500 . ?
C017 C01L 1.397(6) . ?
C018 H018 0.9500 . ?
C018 C019 1.384(6) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01P 1.384(6) . ?
C01B H01B 0.9500 . ?
C01B C01G 1.376(6) . ?
C01C H01C 0.9500 . ?
C01C C01J 1.381(6) . ?
C01D H01D 0.9500 . ?
C01D C01G 1.377(6) . ?
C01E C01I 1.343(6) . ?
C01E C01Y 1.407(7) . ?
C01F H01F 0.9500 . ?
C01F C01R 1.396(6) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01W 1.382(6) . ?
C01I H01I 0.9500 . ?
C01I C01T 1.397(6) . ?
C01J C01O 1.381(6) . ?
C01J C01V 1.510(6) . ?
C01K H01E 0.9900 . ?
C01K H01J 0.9900 . ?
C01K C020 1.509(7) . ?
C01L H01L 0.9500 . ?
C01L C01M 1.379(6) . ?
C01M H01M 0.9500 . ?
C01M C01N 1.371(6) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01Q H01K 0.9800 . ?
C01Q H01Q 0.9800 . ?
C01Q H01R 0.9800 . ?
C01R H01S 0.9500 . ?
C01R C01U 1.381(7) . ?
C01S H01T 0.9800 . ?
C01S H01U 0.9800 . ?
C01S H01V 0.9800 . ?
C01T H01W 0.9500 . ?
C01T C01X 1.331(7) . ?
C01U H01X 0.9500 . ?
C01U C01W 1.375(7) . ?
C01V H01Y 0.9800 . ?
C01V H 0.9800 . ?
C01V HA 0.9800 . ?
C01W H01Z 0.9500 . ?
C01X H01 0.9500 . ?
C01X C01Z 1.408(7) . ?
C01Y H0AA 0.9500 . ?
C01Y C01Z 1.383(7) . ?
C01Z H1AA 0.9500 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?

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
O003 Cu01 N002 124.30(14) . . ?
O003 Cu01 N004 141.40(14) . . ?
N004 Cu01 N002 93.83(13) . . ?
C00C N002 Cu01 127.0(3) . . ?
C00C N002 C00I 107.0(3) . . ?
C00I N002 Cu01 126.0(2) . . ?
C01K O003 Cu01 134.9(3) . . ?
C005 N004 Cu01 126.3(3) . . ?
C005 N004 C00B 106.9(3) . . ?
C00B N004 Cu01 126.5(2) . . ?
N004 C005 C006 124.1(3) . . ?
N004 C005 C00K 110.6(3) . . ?
C00K C005 C006 125.2(3) . . ?
C008 C006 C005 118.1(3) . . ?
C008 C006 C009 119.8(3) . . ?
C009 C006 C005 121.8(3) . . ?
C00Y C007 C008 121.3(4) . . ?
C013 C007 C008 120.4(4) . . ?
C013 C007 C00Y 118.3(4) . . ?
C006 C008 C007 120.6(3) . . ?
C00G C008 C006 119.5(3) . . ?
C00G C008 C007 119.8(3) . . ?
C006 C009 C00H 122.0(3) . . ?
C00M C009 C006 118.8(3) . . ?
C00M C009 C00H 119.2(3) . . ?
C00N C00A C00D 121.0(3) . . ?
C00W C00A C00D 120.3(4) . . ?
C00W C00A C00N 118.7(4) . . ?
N004 C00B C00E 108.4(3) . . ?
C00O C00B N004 124.3(3) . . ?
C00O C00B C00E 127.2(4) . . ?
N002 C00C C00N 122.8(4) . . ?
N002 C00C C00T 110.5(4) . . ?
C00T C00C C00N 126.4(4) . . ?
C00Z C00D C00A 121.8(4) . . ?
C016 C00D C00A 120.5(3) . . ?
C016 C00D C00Z 117.7(4) . . ?
C00B C00E H00E 126.2 . . ?
C00K C00E C00B 107.5(3) . . ?
C00K C00E H00E 126.2 . . ?
C00G C00F C00L 119.6(3) . . ?
C00M C00F C00G 118.4(4) . . ?
C00M C00F C00L 121.8(3) . . ?
C008 C00G C00F 121.3(4) . . ?
C008 C00G H00G 119.3 . . ?
C00F C00G H00G 119.3 . . ?
C00J C00H C009 119.0(3) . . ?
C00P C00H C009 122.9(3) . . ?
C00P C00H C00J 118.1(4) . . ?
N002 C00I C00U 107.8(3) . . ?
C00O C00I N002 123.8(3) . . ?
C00O C00I C00U 128.4(4) . . ?
C00H C00J H00J 119.6 . . ?
C010 C00J C00H 120.8(4) . . ?
C010 C00J H00J 119.6 . . ?
C005 C00K H00K 126.7 . . ?
C00E C00K C005 106.5(3) . . ?
C00E C00K H00K 126.7 . . ?
C012 C00L C00F 121.3(4) . . ?
C017 C00L C00F 119.7(4) . . ?
C017 C00L C012 118.9(4) . . ?
C009 C00M H00M 119.1 . . ?
C00F C00M C009 121.9(4) . . ?
C00F C00M H00M 119.1 . . ?
C00A C00N C00C 120.0(4) . . ?
C00A C00N C00S 119.6(4) . . ?
C00S C00N C00C 120.2(4) . . ?
C00B C00O C00I 125.3(4) . . ?
C00B C00O C00Q 116.8(3) . . ?
C00I C00O C00Q 117.7(3) . . ?
C00H C00P H00P 119.3 . . ?
C00H C00P C019 121.3(4) . . ?
C019 C00P H00P 119.3 . . ?
C00R C00Q C00O 117.2(3) . . ?
C015 C00Q C00O 122.3(4) . . ?
C015 C00Q C00R 120.5(4) . . ?
C00Q C00R C01Q 121.8(4) . . ?
C01C C00R C00Q 118.3(4) . . ?
C01C C00R C01Q 119.9(4) . . ?
C00N C00S C014 121.5(4) . . ?
C00V C00S C00N 118.9(4) . . ?
C00V C00S C014 119.4(4) . . ?
C00C C00T H00T 126.7 . . ?
C00U C00T C00C 106.6(4) . . ?
C00U C00T H00T 126.7 . . ?
C00I C00U H00U 126.0 . . ?
C00T C00U C00I 107.9(4) . . ?
C00T C00U H00U 126.0 . . ?
C00S C00V H00V 118.7 . . ?
C00S C00V C011 122.6(4) . . ?
C011 C00V H00V 118.7 . . ?
C00A C00W H00W 118.6 . . ?
C00A C00W C011 122.7(4) . . ?
C011 C00W H00W 118.6 . . ?
C00Z C00X H00X 119.6 . . ?
C00Z C00X C01A 120.8(4) . . ?
C01A C00X H00X 119.6 . . ?
C007 C00Y H00Y 119.7 . . ?
C01D C00Y C007 120.7(4) . . ?
C01D C00Y H00Y 119.7 . . ?
C00D C00Z H00Z 119.6 . . ?
C00X C00Z C00D 120.9(4) . . ?
C00X C00Z H00Z 119.6 . . ?
C00J C010 H010 119.9 . . ?
C018 C010 C00J 120.2(4) . . ?
C018 C010 H010 119.9 . . ?
C00V C011 C00W 117.2(4) . . ?
C00V C011 C01E 121.7(4) . . ?
C00W C011 C01E 121.0(4) . . ?
C00L C012 H012 119.7 . . ?
C01N C012 C00L 120.7(4) . . ?
C01N C012 H012 119.7 . . ?
C007 C013 H013 119.7 . . ?
C01B C013 C007 120.6(4) . . ?
C01B C013 H013 119.7 . . ?
C01F C014 C00S 120.6(4) . . ?
C01H C014 C00S 120.5(4) . . ?
C01H C014 C01F 118.8(4) . . ?
C00Q C015 C01O 118.6(4) . . ?
C00Q C015 C01S 120.6(4) . . ?
C01O C015 C01S 120.8(4) . . ?
C00D C016 H016 119.4 . . ?
C01P C016 C00D 121.1(4) . . ?
C01P C016 H016 119.4 . . ?
C00L C017 H017 120.0 . . ?
C00L C017 C01L 120.0(4) . . ?
C01L C017 H017 120.0 . . ?
C010 C018 H018 120.0 . . ?
C010 C018 C019 119.9(4) . . ?
C019 C018 H018 120.0 . . ?
C00P C019 H019 120.2 . . ?
C018 C019 C00P 119.7(4) . . ?
C018 C019 H019 120.2 . . ?
C00X C01A H01A 120.4 . . ?
C00X C01A C01P 119.2(4) . . ?
C01P C01A H01A 120.4 . . ?
C013 C01B H01B 119.8 . . ?
C01G C01B C013 120.4(4) . . ?
C01G C01B H01B 119.8 . . ?
C00R C01C H01C 118.9 . . ?
C01J C01C C00R 122.2(4) . . ?
C01J C01C H01C 118.9 . . ?
C00Y C01D H01D 119.9 . . ?
C01G C01D C00Y 120.3(4) . . ?
C01G C01D H01D 119.9 . . ?
C01I C01E C011 122.1(4) . . ?
C01I C01E C01Y 117.4(4) . . ?
C01Y C01E C011 120.2(4) . . ?
C014 C01F H01F 120.2 . . ?
C01R C01F C014 119.6(5) . . ?
C01R C01F H01F 120.2 . . ?
C01B C01G C01D 119.9(4) . . ?
C01B C01G H01G 120.1 . . ?
C01D C01G H01G 120.1 . . ?
C014 C01H H01H 119.5 . . ?
C01W C01H C014 121.0(4) . . ?
C01W C01H H01H 119.5 . . ?
C01E C01I H01I 118.9 . . ?
C01E C01I C01T 122.1(5) . . ?
C01T C01I H01I 118.9 . . ?
C01C C01J C01V 119.8(4) . . ?
C01O C01J C01C 118.2(4) . . ?
C01O C01J C01V 122.0(4) . . ?
O003 C01K H01E 109.7 . . ?
O003 C01K H01J 109.7 . . ?
O003 C01K C020 110.0(4) . . ?
H01E C01K H01J 108.2 . . ?
C020 C01K H01E 109.7 . . ?
C020 C01K H01J 109.7 . . ?
C017 C01L H01L 119.9 . . ?
C01M C01L C017 120.2(4) . . ?
C01M C01L H01L 119.9 . . ?
C01L C01M H01M 119.9 . . ?
C01N C01M C01L 120.1(4) . . ?
C01N C01M H01M 119.9 . . ?
C012 C01N H01N 119.9 . . ?
C01M C01N C012 120.1(4) . . ?
C01M C01N H01N 119.9 . . ?
C015 C01O H01O 118.9 . . ?
C01J C01O C015 122.2(4) . . ?
C01J C01O H01O 118.9 . . ?
C016 C01P C01A 120.4(4) . . ?
C016 C01P H01P 119.8 . . ?
C01A C01P H01P 119.8 . . ?
C00R C01Q H01K 109.5 . . ?
C00R C01Q H01Q 109.5 . . ?
C00R C01Q H01R 109.5 . . ?
H01K C01Q H01Q 109.5 . . ?
H01K C01Q H01R 109.5 . . ?
H01Q C01Q H01R 109.5 . . ?
C01F C01R H01S 119.8 . . ?
C01U C01R C01F 120.5(5) . . ?
C01U C01R H01S 119.8 . . ?
C015 C01S H01T 109.5 . . ?
C015 C01S H01U 109.5 . . ?
C015 C01S H01V 109.5 . . ?
H01T C01S H01U 109.5 . . ?
H01T C01S H01V 109.5 . . ?
H01U C01S H01V 109.5 . . ?
C01I C01T H01W 119.6 . . ?
C01X C01T C01I 120.8(5) . . ?
C01X C01T H01W 119.6 . . ?
C01R C01U H01X 120.0 . . ?
C01W C01U C01R 120.1(5) . . ?
C01W C01U H01X 120.0 . . ?
C01J C01V H01Y 109.5 . . ?
C01J C01V H 109.5 . . ?
C01J C01V HA 109.5 . . ?
H01Y C01V H 109.5 . . ?
H01Y C01V HA 109.5 . . ?
H C01V HA 109.5 . . ?
C01H C01W H01Z 120.0 . . ?
C01U C01W C01H 120.0(5) . . ?
C01U C01W H01Z 120.0 . . ?
C01T C01X H01 120.3 . . ?
C01T C01X C01Z 119.4(5) . . ?
C01Z C01X H01 120.3 . . ?
C01E C01Y H0AA 119.5 . . ?
C01Z C01Y C01E 121.1(5) . . ?
C01Z C01Y H0AA 119.5 . . ?
C01X C01Z H1AA 120.5 . . ?
C01Y C01Z C01X 119.0(5) . . ?
C01Y C01Z H1AA 120.5 . . ?
C01K C020 H02A 109.5 . . ?
C01K C020 H02B 109.5 . . ?
C01K C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?

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
Cu01 N002 C00C C00N 11.7(5) . . . . ?
Cu01 N002 C00C C00T -174.4(3) . . . . ?
Cu01 N002 C00I C00O -5.5(5) . . . . ?
Cu01 N002 C00I C00U 175.9(3) . . . . ?
Cu01 O003 C01K C020 162.9(4) . . . . ?
Cu01 N004 C005 C006 9.1(5) . . . . ?
Cu01 N004 C005 C00K -173.2(3) . . . . ?
Cu01 N004 C00B C00E 173.9(2) . . . . ?
Cu01 N004 C00B C00O -4.2(5) . . . . ?
N002 Cu01 O003 C01K 66.0(4) . . . . ?
N002 C00C C00N C00A -121.5(4) . . . . ?
N002 C00C C00N C00S 62.5(5) . . . . ?
N002 C00C C00T C00U -3.3(5) . . . . ?
N002 C00I C00O C00B 5.9(6) . . . . ?
N002 C00I C00O C00Q -169.0(3) . . . . ?
N002 C00I C00U C00T -0.5(5) . . . . ?
N004 Cu01 O003 C01K -124.2(4) . . . . ?
N004 C005 C006 C008 -122.0(4) . . . . ?
N004 C005 C006 C009 63.9(5) . . . . ?
N004 C005 C00K C00E -1.0(4) . . . . ?
N004 C00B C00E C00K -0.9(4) . . . . ?
N004 C00B C00O C00I -0.8(6) . . . . ?
N004 C00B C00O C00Q 174.1(3) . . . . ?
C005 N004 C00B C00E 0.2(4) . . . . ?
C005 N004 C00B C00O -177.8(4) . . . . ?
C005 C006 C008 C007 7.3(5) . . . . ?
C005 C006 C008 C00G -171.8(3) . . . . ?
C005 C006 C009 C00H -8.2(5) . . . . ?
C005 C006 C009 C00M 170.2(3) . . . . ?
C006 C005 C00K C00E 176.7(4) . . . . ?
C006 C008 C00G C00F 1.9(5) . . . . ?
C006 C009 C00H C00J -133.4(4) . . . . ?
C006 C009 C00H C00P 47.2(5) . . . . ?
C006 C009 C00M C00F 1.1(5) . . . . ?
C007 C008 C00G C00F -177.2(3) . . . . ?
C007 C00Y C01D C01G 0.5(7) . . . . ?
C007 C013 C01B C01G 0.7(6) . . . . ?
C008 C006 C009 C00H 177.8(3) . . . . ?
C008 C006 C009 C00M -3.8(5) . . . . ?
C008 C007 C00Y C01D -178.2(4) . . . . ?
C008 C007 C013 C01B 177.6(4) . . . . ?
C009 C006 C008 C007 -178.5(3) . . . . ?
C009 C006 C008 C00G 2.4(5) . . . . ?
C009 C00H C00J C010 179.4(3) . . . . ?
C009 C00H C00P C019 -179.0(3) . . . . ?
C00A C00D C00Z C00X 179.3(4) . . . . ?
C00A C00D C016 C01P -179.9(4) . . . . ?
C00A C00N C00S C00V -1.9(6) . . . . ?
C00A C00N C00S C014 -177.2(4) . . . . ?
C00A C00W C011 C00V -0.7(6) . . . . ?
C00A C00W C011 C01E 175.2(4) . . . . ?
C00B N004 C005 C006 -177.3(3) . . . . ?
C00B N004 C005 C00K 0.5(4) . . . . ?
C00B C00E C00K C005 1.1(4) . . . . ?
C00B C00O C00Q C00R -77.4(5) . . . . ?
C00B C00O C00Q C015 102.4(4) . . . . ?
C00C N002 C00I C00O 177.1(4) . . . . ?
C00C N002 C00I C00U -1.5(4) . . . . ?
C00C C00N C00S C00V 174.1(4) . . . . ?
C00C C00N C00S C014 -1.2(6) . . . . ?
C00C C00T C00U C00I 2.2(5) . . . . ?
C00D C00A C00N C00C 7.4(5) . . . . ?
C00D C00A C00N C00S -176.6(3) . . . . ?
C00D C00A C00W C011 177.9(4) . . . . ?
C00D C016 C01P C01A 0.2(7) . . . . ?
C00E C00B C00O C00I -178.5(4) . . . . ?
C00E C00B C00O C00Q -3.6(6) . . . . ?
C00F C00L C012 C01N -175.7(4) . . . . ?
C00F C00L C017 C01L 175.6(4) . . . . ?
C00G C00F C00L C012 46.7(5) . . . . ?
C00G C00F C00L C017 -130.1(4) . . . . ?
C00G C00F C00M C009 3.1(6) . . . . ?
C00H C009 C00M C00F 179.5(3) . . . . ?
C00H C00J C010 C018 0.3(6) . . . . ?
C00H C00P C019 C018 -1.0(6) . . . . ?
C00I N002 C00C C00N -171.0(4) . . . . ?
C00I N002 C00C C00T 2.9(4) . . . . ?
C00I C00O C00Q C00R 98.0(4) . . . . ?
C00I C00O C00Q C015 -82.3(5) . . . . ?
C00J C00H C00P C019 1.6(6) . . . . ?
C00J C010 C018 C019 0.3(6) . . . . ?
C00K C005 C006 C008 60.6(5) . . . . ?
C00K C005 C006 C009 -113.5(4) . . . . ?
C00L C00F C00G C008 171.8(3) . . . . ?
C00L C00F C00M C009 -173.2(3) . . . . ?
C00L C012 C01N C01M 0.0(6) . . . . ?
C00L C017 C01L C01M 0.2(6) . . . . ?
C00M C009 C00H C00J 48.2(5) . . . . ?
C00M C009 C00H C00P -131.2(4) . . . . ?
C00M C00F C00G C008 -4.6(5) . . . . ?
C00M C00F C00L C012 -137.0(4) . . . . ?
C00M C00F C00L C017 46.2(5) . . . . ?
C00N C00A C00D C00Z 58.5(5) . . . . ?
C00N C00A C00D C016 -121.7(4) . . . . ?
C00N C00A C00W C011 -3.0(6) . . . . ?
C00N C00C C00T C00U 170.4(4) . . . . ?
C00N C00S C00V C011 -2.0(6) . . . . ?
C00N C00S C014 C01F -123.2(4) . . . . ?
C00N C00S C014 C01H 58.9(5) . . . . ?
C00O C00B C00E C00K 177.1(4) . . . . ?
C00O C00I C00U C00T -179.1(4) . . . . ?
C00O C00Q C00R C01C -179.8(4) . . . . ?
C00O C00Q C00R C01Q 0.1(6) . . . . ?
C00O C00Q C015 C01O 178.2(4) . . . . ?
C00O C00Q C015 C01S -1.5(6) . . . . ?
C00P C00H C00J C010 -1.2(5) . . . . ?
C00Q C00R C01C C01J 1.2(6) . . . . ?
C00Q C015 C01O C01J 2.1(6) . . . . ?
C00R C00Q C015 C01O -2.1(6) . . . . ?
C00R C00Q C015 C01S 178.2(4) . . . . ?
C00R C01C C01J C01O -1.2(6) . . . . ?
C00R C01C C01J C01V 177.3(4) . . . . ?
C00S C00V C011 C00W 3.3(6) . . . . ?
C00S C00V C011 C01E -172.6(4) . . . . ?
C00S C014 C01F C01R -178.5(4) . . . . ?
C00S C014 C01H C01W 177.2(4) . . . . ?
C00T C00C C00N C00A 65.5(6) . . . . ?
C00T C00C C00N C00S -110.4(5) . . . . ?
C00U C00I C00O C00B -175.8(4) . . . . ?
C00U C00I C00O C00Q 9.3(6) . . . . ?
C00V C00S C014 C01F 61.5(5) . . . . ?
C00V C00S C014 C01H -116.4(5) . . . . ?
C00V C011 C01E C01I -157.2(5) . . . . ?
C00V C011 C01E C01Y 28.9(7) . . . . ?
C00W C00A C00D C00Z -122.4(4) . . . . ?
C00W C00A C00D C016 57.4(5) . . . . ?
C00W C00A C00N C00C -171.7(4) . . . . ?
C00W C00A C00N C00S 4.2(6) . . . . ?
C00W C011 C01E C01I 27.1(7) . . . . ?
C00W C011 C01E C01Y -146.8(5) . . . . ?
C00X C01A C01P C016 0.2(7) . . . . ?
C00Y C007 C008 C006 53.1(5) . . . . ?
C00Y C007 C008 C00G -127.8(4) . . . . ?
C00Y C007 C013 C01B -0.9(6) . . . . ?
C00Y C01D C01G C01B -0.7(7) . . . . ?
C00Z C00D C016 C01P -0.2(6) . . . . ?
C00Z C00X C01A C01P -0.8(7) . . . . ?
C010 C018 C019 C00P 0.1(6) . . . . ?
C011 C01E C01I C01T -176.5(5) . . . . ?
C011 C01E C01Y C01Z 177.6(5) . . . . ?
C012 C00L C017 C01L -1.2(6) . . . . ?
C013 C007 C008 C006 -125.3(4) . . . . ?
C013 C007 C008 C00G 53.8(5) . . . . ?
C013 C007 C00Y C01D 0.3(6) . . . . ?
C013 C01B C01G C01D 0.1(7) . . . . ?
C014 C00S C00V C011 173.4(4) . . . . ?
C014 C01F C01R C01U 1.9(7) . . . . ?
C014 C01H C01W C01U 0.9(7) . . . . ?
C015 C00Q C00R C01C 0.5(6) . . . . ?
C015 C00Q C00R C01Q -179.7(4) . . . . ?
C016 C00D C00Z C00X -0.4(6) . . . . ?
C017 C00L C012 C01N 1.2(6) . . . . ?
C017 C01L C01M C01N 1.0(7) . . . . ?
C01A C00X C00Z C00D 0.9(7) . . . . ?
C01C C01J C01O C015 -0.5(6) . . . . ?
C01E C01I C01T C01X -1.6(8) . . . . ?
C01E C01Y C01Z C01X -0.5(9) . . . . ?
C01F C014 C01H C01W -0.8(6) . . . . ?
C01F C01R C01U C01W -1.8(7) . . . . ?
C01H C014 C01F C01R -0.6(6) . . . . ?
C01I C01E C01Y C01Z 3.3(8) . . . . ?
C01I C01T C01X C01Z 4.5(9) . . . . ?
C01L C01M C01N C012 -1.1(7) . . . . ?
C01Q C00R C01C C01J -178.6(4) . . . . ?
C01R C01U C01W C01H 0.4(7) . . . . ?
C01S C015 C01O C01J -178.2(4) . . . . ?
C01T C01X C01Z C01Y -3.5(9) . . . . ?
C01V C01J C01O C015 -179.0(4) . . . . ?
C01Y C01E C01I C01T -2.3(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LCuOPh
_database_code_depnum_ccdc_archive 'CCDC 1557374'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H54 Cu N2 O'
_chemical_formula_weight         1026.71

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.3286(7)
_cell_length_b                   13.5791(8)
_cell_length_c                   20.9099(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.6040(10)
_cell_angle_gamma                90
_cell_volume                     5426.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.477
_cell_measurement_theta_max      25.046

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             2148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    0.451
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53353
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.606
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_full        25.067
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             9379
_reflns_number_gt                6465
_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       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_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)+(0.0408P)²+13.2840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9379
_refine_ls_number_parameters     688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cu01 Cu 0.25727(2) 0.74591(3) 0.53524(2) 0.01880(14) Uani 1 1 d . . . . .
N002 N 0.28899(15) 0.8577(2) 0.49225(14) 0.0160(7) Uani 1 1 d . . . . .
O003 O 0.32370(14) 0.7043(2) 0.59890(13) 0.0316(7) Uani 1 1 d . . . . .
N004 N 0.16334(14) 0.7530(2) 0.49327(14) 0.0170(7) Uani 1 1 d . . . . .
C005 C 0.35399(19) 0.8958(3) 0.49871(17) 0.0171(8) Uani 1 1 d . . . . .
C006 C 0.24459(19) 0.9256(3) 0.45710(18) 0.0166(8) Uani 1 1 d . . . . .
C007 C 0.43762(19) 0.9741(3) 0.61136(18) 0.0174(9) Uani 1 1 d . . . . .
C008 C 0.12913(18) 0.4199(3) 0.60551(19) 0.0184(9) Uani 1 1 d . . . . .
C009 C 0.11277(18) 0.6866(3) 0.49496(18) 0.0179(9) Uani 1 1 d . . . . .
C00A C 0.13510(18) 0.8289(3) 0.45275(17) 0.0171(8) Uani 1 1 d . . . . .
C00B C 0.51137(19) 0.7277(3) 0.51482(18) 0.0190(9) Uani 1 1 d . . . . .
H00B H 0.5275 0.6715 0.4943 0.023 Uiso 1 1 calc R U . . .
C00C C 0.28425(19) 1.0081(3) 0.44311(19) 0.0219(9) Uani 1 1 d . . . . .
H00C H 0.2672 1.0651 0.4195 0.026 Uiso 1 1 calc R U . . .
C00D C 0.46270(18) 0.8889(3) 0.57752(17) 0.0169(8) Uani 1 1 d . . . . .
C00E C 0.14053(17) 0.5107(3) 0.63629(19) 0.0183(9) Uani 1 1 d . . . . .
H00E H 0.1504 0.5126 0.6822 0.022 Uiso 1 1 calc R U . . .
C00F C 0.14889(18) 0.6928(3) 0.63880(18) 0.0176(8) Uani 1 1 d . . . . .
C00G C 0.39808(19) 0.7039(3) 0.44375(19) 0.0214(9) Uani 1 1 d . . . . .
C00H C 0.20661(19) 0.7031(3) 0.68725(18) 0.0202(9) Uani 1 1 d . . . . .
H00H H 0.2387 0.6501 0.6962 0.024 Uiso 1 1 calc R U . . .
C00I C 0.09847(19) 0.4981(3) 0.42975(18) 0.0197(9) Uani 1 1 d . . . . .
C00J C 0.17283(19) 0.9105(3) 0.43712(17) 0.0170(8) Uani 1 1 d . . . . .
C00K C 0.11679(18) 0.4179(3) 0.53806(18) 0.0177(9) Uani 1 1 d . . . . .
H00K H 0.1105 0.3562 0.5165 0.021 Uiso 1 1 calc R U . . .
C00L C 0.11340(18) 0.5037(3) 0.50159(18) 0.0178(8) Uani 1 1 d . . . . .
C00M C 0.44306(18) 0.7605(3) 0.49539(17) 0.0175(8) Uani 1 1 d . . . . .
C00N C 0.53042(19) 0.8534(3) 0.59550(19) 0.0200(9) Uani 1 1 d . . . . .
H00N H 0.5596 0.8837 0.6307 0.024 Uiso 1 1 calc R U . . .
C00O C 0.05056(19) 0.7171(3) 0.45633(19) 0.0221(9) Uani 1 1 d . . . . .
H00O H 0.0074 0.6824 0.4496 0.026 Uiso 1 1 calc R U . . .
C00P C 0.41954(18) 0.8442(3) 0.52560(18) 0.0171(8) Uani 1 1 d . . . . .
C00Q C 0.3522(2) 0.9900(3) 0.47024(19) 0.0222(9) Uani 1 1 d . . . . .
H00Q H 0.3909 1.0330 0.4699 0.027 Uiso 1 1 calc R U . . .
C00R C 0.12277(18) 0.5953(3) 0.53389(18) 0.0180(9) Uani 1 1 d . . . . .
C00S C 0.12586(18) 0.3274(3) 0.64347(18) 0.0184(9) Uani 1 1 d . . . . .
C00T C 0.13784(17) 0.5987(3) 0.60206(18) 0.0180(9) Uani 1 1 d . . . . .
C00U C 0.13560(18) 0.9854(3) 0.39236(18) 0.0186(9) Uani 1 1 d . . . . .
C00V C 0.06410(19) 0.8069(3) 0.43019(18) 0.0208(9) Uani 1 1 d . . . . .
H00V H 0.0320 0.8464 0.4024 0.025 Uiso 1 1 calc R U . . .
C00W C 0.4282(2) 0.6143(3) 0.62400(19) 0.0291(10) Uani 1 1 d . . . . .
H00W H 0.4539 0.6741 0.6296 0.035 Uiso 1 1 calc R U . . .
C00X C 0.1073(2) 1.0699(3) 0.4162(2) 0.0248(10) Uani 1 1 d . . . . .
C00Y C 0.1031(2) 0.7727(3) 0.62718(19) 0.0227(9) Uani 1 1 d . . . . .
H00Y H 0.0636 0.7676 0.5943 0.027 Uiso 1 1 calc R U . . .
C00Z C 0.0415(2) 0.4445(3) 0.39987(19) 0.0244(9) Uani 1 1 d . . . . .
H00Z H 0.0126 0.4107 0.4256 0.029 Uiso 1 1 calc R U . . .
C010 C 0.3565(2) 0.6171(3) 0.60613(19) 0.0248(10) Uani 1 1 d . . . . .
C011 C 0.2176(2) 0.7899(3) 0.72247(19) 0.0250(9) Uani 1 1 d . . . . .
H011 H 0.2574 0.7959 0.7550 0.030 Uiso 1 1 calc R U . . .
C012 C 0.3780(2) 0.9672(3) 0.64143(18) 0.0232(9) Uani 1 1 d . . . . .
H012 H 0.3536 0.9065 0.6412 0.028 Uiso 1 1 calc R U . . .
C013 C 0.55685(19) 0.7750(3) 0.56354(19) 0.0208(9) Uani 1 1 d . . . . .
C014 C 0.1139(2) 0.8587(3) 0.6625(2) 0.0291(10) Uani 1 1 d . . . . .
H014 H 0.0820 0.9120 0.6539 0.035 Uiso 1 1 calc R U . . .
C015 C 0.1716(2) 0.8671(3) 0.7107(2) 0.0294(10) Uani 1 1 d . . . . .
H015 H 0.1791 0.9259 0.7353 0.035 Uiso 1 1 calc R U . . .
C016 C 0.4723(2) 1.0642(3) 0.61285(19) 0.0244(9) Uani 1 1 d . . . . .
H016 H 0.5132 1.0702 0.5930 0.029 Uiso 1 1 calc R U . . .
C017 C 0.63136(19) 0.7449(3) 0.57909(19) 0.0247(9) Uani 1 1 d . . . . .
C018 C 0.6675(2) 0.7490(3) 0.6405(2) 0.0316(10) Uani 1 1 d . . . . .
H018 H 0.6442 0.7700 0.6750 0.038 Uiso 1 1 calc R U . . .
C019 C 0.3924(2) 0.6021(3) 0.4504(2) 0.0273(10) Uani 1 1 d . . . . .
H019 H 0.4177 0.5707 0.4873 0.033 Uiso 1 1 calc R U . . .
C01A C 0.0915(2) 0.3264(3) 0.6971(2) 0.0259(10) Uani 1 1 d . . . . .
H01A H 0.0715 0.3856 0.7101 0.031 Uiso 1 1 calc R U . . .
C01B C 0.0767(2) 1.1396(3) 0.3723(2) 0.0317(11) Uani 1 1 d . . . . .
H01B H 0.0579 1.1979 0.3880 0.038 Uiso 1 1 calc R U . . .
C01C C 0.1405(2) 0.5458(3) 0.3906(2) 0.0277(10) Uani 1 1 d . . . . .
H01C H 0.1803 0.5819 0.4099 0.033 Uiso 1 1 calc R U . . .
C01D C 0.1538(2) 0.2393(3) 0.62511(19) 0.0240(9) Uani 1 1 d . . . . .
H01D H 0.1773 0.2378 0.5883 0.029 Uiso 1 1 calc R U . . .
C01E C 0.3616(2) 0.7488(4) 0.3896(2) 0.0326(10) Uani 1 1 d . . . . .
H01E H 0.3643 0.8181 0.3841 0.039 Uiso 1 1 calc R U . . .
C01F C 0.3545(2) 1.0488(3) 0.67155(19) 0.0297(10) Uani 1 1 d . . . . .
H01F H 0.3137 1.0438 0.6917 0.036 Uiso 1 1 calc R U . . .
C01G C 0.4480(2) 1.1446(3) 0.6428(2) 0.0310(10) Uani 1 1 d . . . . .
H01G H 0.4718 1.2058 0.6429 0.037 Uiso 1 1 calc R U . . .
C01H C 0.0730(2) 1.1264(3) 0.3067(2) 0.0339(11) Uani 1 1 d . . . . .
C01I C 0.1245(2) 0.5409(3) 0.3238(2) 0.0339(11) Uani 1 1 d . . . . .
H01I H 0.1534 0.5742 0.2977 0.041 Uiso 1 1 calc R U . . .
C01J C 0.0261(2) 0.4397(3) 0.3333(2) 0.0325(11) Uani 1 1 d . . . . .
H01J H -0.0131 0.4028 0.3137 0.039 Uiso 1 1 calc R U . . .
C01K C 0.1479(2) 0.1533(3) 0.6601(2) 0.0293(10) Uani 1 1 d . . . . .
H01K H 0.1676 0.0938 0.6472 0.035 Uiso 1 1 calc R U . . .
C01L C 0.7379(2) 0.7228(3) 0.6532(2) 0.0366(12) Uani 1 1 d . . . . .
H01L H 0.7619 0.7257 0.6963 0.044 Uiso 1 1 calc R U . . .
C01M C 0.7382(2) 0.6909(4) 0.5422(2) 0.0390(12) Uani 1 1 d . . . . .
H01M H 0.7623 0.6713 0.5079 0.047 Uiso 1 1 calc R U . . .
C01N C 0.3894(2) 1.1369(3) 0.6727(2) 0.0327(11) Uani 1 1 d . . . . .
H01N H 0.3733 1.1923 0.6940 0.039 Uiso 1 1 calc R U . . .
C01O C 0.1309(2) 0.9701(3) 0.3255(2) 0.0299(10) Uani 1 1 d . . . . .
C01P C 0.1139(2) 0.1540(3) 0.7127(2) 0.0334(11) Uani 1 1 d . . . . .
H01P H 0.1095 0.0951 0.7362 0.040 Uiso 1 1 calc R U . . .
C01Q C 0.0994(2) 1.0420(4) 0.2843(2) 0.0375(12) Uani 1 1 d . . . . .
H01Q H 0.0960 1.0324 0.2389 0.045 Uiso 1 1 calc R U . . .
C01R C 0.3507(2) 0.5452(4) 0.4044(2) 0.0361(11) Uani 1 1 d . . . . .
H01R H 0.3470 0.4761 0.4100 0.043 Uiso 1 1 calc R U . . .
C01S C 0.3196(2) 0.5296(3) 0.5990(2) 0.0359(11) Uani 1 1 d . . . . .
H01S H 0.2703 0.5307 0.5862 0.043 Uiso 1 1 calc R U . . .
C01T C 0.7729(2) 0.6929(3) 0.6046(2) 0.0395(12) Uani 1 1 d . . . . .
H01T H 0.8207 0.6739 0.6138 0.047 Uiso 1 1 calc R U . . .
C01U C 0.0676(2) 0.4884(3) 0.2947(2) 0.0349(11) Uani 1 1 d . . . . .
H01U H 0.0567 0.4856 0.2489 0.042 Uiso 1 1 calc R U . . .
C01V C 0.6686(2) 0.7170(3) 0.5291(2) 0.0333(11) Uani 1 1 d . . . . .
H01V H 0.6454 0.7160 0.4857 0.040 Uiso 1 1 calc R U . . .
C01W C 0.1114(3) 1.0858(4) 0.4876(2) 0.0442(13) Uani 1 1 d . . . . .
H01H H 0.0923 1.0282 0.5071 0.066 Uiso 1 1 calc R U . . .
H01O H 0.0842 1.1444 0.4954 0.066 Uiso 1 1 calc R U . . .
H01W H 0.1604 1.0953 0.5069 0.066 Uiso 1 1 calc R U . . .
C01X C 0.3153(2) 0.5904(4) 0.3512(2) 0.0429(13) Uani 1 1 d . . . . .
H01X H 0.2867 0.5524 0.3195 0.051 Uiso 1 1 calc R U . . .
C01Y C 0.3205(2) 0.6913(4) 0.3428(2) 0.0441(13) Uani 1 1 d . . . . .
H01Y H 0.2960 0.7217 0.3051 0.053 Uiso 1 1 calc R U . . .
C01Z C 0.0858(2) 0.2414(3) 0.7317(2) 0.0365(11) Uani 1 1 d . . . . .
H01Z H 0.0627 0.2426 0.7687 0.044 Uiso 1 1 calc R U . . .
C020 C 0.4627(3) 0.5263(4) 0.6337(2) 0.0477(14) Uani 1 1 d . . . . .
H020 H 0.5122 0.5254 0.6451 0.057 Uiso 1 1 calc R U . . .
C021 C 0.3536(3) 0.4407(4) 0.6102(3) 0.0535(15) Uani 1 1 d . . . . .
H021 H 0.3279 0.3809 0.6064 0.064 Uiso 1 1 calc R U . . .
C022 C 0.1611(3) 0.8788(4) 0.2987(2) 0.0533(15) Uani 1 1 d . . . . .
H02A H 0.2088 0.8681 0.3209 0.080 Uiso 1 1 calc R U . . .
H02B H 0.1619 0.8875 0.2522 0.080 Uiso 1 1 calc R U . . .
H02C H 0.1320 0.8217 0.3055 0.080 Uiso 1 1 calc R U . . .
C023 C 0.0404(3) 1.2046(4) 0.2593(3) 0.0566(15) Uani 1 1 d . . . . .
H02D H -0.0093 1.2119 0.2630 0.085 Uiso 1 1 calc R U . . .
H02E H 0.0452 1.1847 0.2151 0.085 Uiso 1 1 calc R U . . .
H02F H 0.0644 1.2676 0.2693 0.085 Uiso 1 1 calc R U . . .
C024 C 0.4262(4) 0.4394(4) 0.6271(3) 0.0635(18) Uani 1 1 d . . . . .
H024 H 0.4503 0.3784 0.6341 0.076 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
Cu01 O003 1.797(3) . ?
Cu01 N004 1.897(3) . ?
Cu01 N002 1.911(3) . ?
N002 C005 1.347(4) . ?
N002 C006 1.392(5) . ?
O003 C010 1.341(5) . ?
N004 C009 1.335(4) . ?
N004 C00A 1.392(5) . ?
C005 C00Q 1.409(5) . ?
C005 C00P 1.483(5) . ?
C006 C00J 1.403(5) . ?
C006 C00C 1.412(5) . ?
C007 C016 1.394(5) . ?
C007 C012 1.396(5) . ?
C007 C00D 1.475(5) . ?
C008 C00E 1.393(5) . ?
C008 C00K 1.395(5) . ?
C008 C00S 1.493(5) . ?
C009 C00O 1.407(5) . ?
C009 C00R 1.479(5) . ?
C00A C00J 1.393(5) . ?
C00A C00V 1.415(5) . ?
C00B C00M 1.395(5) . ?
C00B C013 1.398(5) . ?
C00B H00B 0.9500 . ?
C00C C00Q 1.373(5) . ?
C00C H00C 0.9500 . ?
C00D C00N 1.393(5) . ?
C00D C00P 1.404(5) . ?
C00E C00T 1.389(5) . ?
C00E H00E 0.9500 . ?
C00F C00H 1.397(5) . ?
C00F C00Y 1.398(5) . ?
C00F C00T 1.490(5) . ?
C00G C01E 1.384(6) . ?
C00G C019 1.396(6) . ?
C00G C00M 1.494(5) . ?
C00H C011 1.389(5) . ?
C00H H00H 0.9500 . ?
C00I C00Z 1.388(5) . ?
C00I C01C 1.396(5) . ?
C00I C00L 1.488(5) . ?
C00J C00U 1.492(5) . ?
C00K C00L 1.388(5) . ?
C00K H00K 0.9500 . ?
C00L C00R 1.415(5) . ?
C00M C00P 1.408(5) . ?
C00N C013 1.394(5) . ?
C00N H00N 0.9500 . ?
C00O C00V 1.377(5) . ?
C00O H00O 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R C00T 1.412(5) . ?
C00S C01A 1.385(6) . ?
C00S C01D 1.390(5) . ?
C00U C00X 1.394(5) . ?
C00U C01O 1.402(6) . ?
C00V H00V 0.9500 . ?
C00W C020 1.369(6) . ?
C00W C010 1.381(6) . ?
C00W H00W 0.9500 . ?
C00X C01B 1.388(6) . ?
C00X C01W 1.499(6) . ?
C00Y C014 1.380(6) . ?
C00Y H00Y 0.9500 . ?
C00Z C01J 1.381(6) . ?
C00Z H00Z 0.9500 . ?
C010 C01S 1.382(6) . ?
C011 C015 1.373(6) . ?
C011 H011 0.9500 . ?
C012 C01F 1.385(6) . ?
C012 H012 0.9500 . ?
C013 C017 1.486(5) . ?
C014 C015 1.392(6) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 C01G 1.376(6) . ?
C016 H016 0.9500 . ?
C017 C018 1.368(6) . ?
C017 C01V 1.407(6) . ?
C018 C01L 1.394(6) . ?
C018 H018 0.9500 . ?
C019 C01R 1.392(6) . ?
C019 H019 0.9500 . ?
C01A C01Z 1.376(6) . ?
C01A H01A 0.9500 . ?
C01B C01H 1.373(6) . ?
C01B H01B 0.9500 . ?
C01C C01I 1.387(6) . ?
C01C H01C 0.9500 . ?
C01D C01K 1.392(6) . ?
C01D H01D 0.9500 . ?
C01E C01Y 1.402(6) . ?
C01E H01E 0.9500 . ?
C01F C01N 1.372(6) . ?
C01F H01F 0.9500 . ?
C01G C01N 1.376(6) . ?
C01G H01G 0.9500 . ?
C01H C01Q 1.366(6) . ?
C01H C023 1.524(6) . ?
C01I C01U 1.374(6) . ?
C01I H01I 0.9500 . ?
C01J C01U 1.387(6) . ?
C01J H01J 0.9500 . ?
C01K C01P 1.363(6) . ?
C01K H01K 0.9500 . ?
C01L C01T 1.363(6) . ?
C01L H01L 0.9500 . ?
C01M C01T 1.376(6) . ?
C01M C01V 1.378(6) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01O C01Q 1.383(6) . ?
C01O C022 1.513(6) . ?
C01P C01Z 1.387(6) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01R C01X 1.362(7) . ?
C01R H01R 0.9500 . ?
C01S C021 1.378(7) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01W H01H 0.9800 . ?
C01W H01O 0.9800 . ?
C01W H01W 0.9800 . ?
C01X C01Y 1.387(7) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 C024 1.371(8) . ?
C020 H020 0.9500 . ?
C021 C024 1.394(8) . ?
C021 H021 0.9500 . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
C023 H02F 0.9800 . ?
C024 H024 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Cu01 N004 152.50(13) . . ?
O003 Cu01 N002 110.75(13) . . ?
N004 Cu01 N002 95.40(12) . . ?
C005 N002 C006 106.9(3) . . ?
C005 N002 Cu01 128.2(2) . . ?
C006 N002 Cu01 124.0(2) . . ?
C010 O003 Cu01 129.4(3) . . ?
C009 N004 C00A 107.1(3) . . ?
C009 N004 Cu01 127.4(2) . . ?
C00A N004 Cu01 125.5(2) . . ?
N002 C005 C00Q 110.1(3) . . ?
N002 C005 C00P 126.0(3) . . ?
C00Q C005 C00P 123.7(3) . . ?
N002 C006 C00J 124.4(3) . . ?
N002 C006 C00C 108.9(3) . . ?
C00J C006 C00C 126.7(3) . . ?
C016 C007 C012 118.4(4) . . ?
C016 C007 C00D 120.5(3) . . ?
C012 C007 C00D 121.1(3) . . ?
C00E C008 C00K 118.4(3) . . ?
C00E C008 C00S 121.1(3) . . ?
C00K C008 C00S 120.4(3) . . ?
N004 C009 C00O 110.6(3) . . ?
N004 C009 C00R 123.0(3) . . ?
C00O C009 C00R 126.4(3) . . ?
N004 C00A C00J 124.1(3) . . ?
N004 C00A C00V 108.6(3) . . ?
C00J C00A C00V 127.3(3) . . ?
C00M C00B C013 122.0(3) . . ?
C00M C00B H00B 119.0 . . ?
C013 C00B H00B 119.0 . . ?
C00Q C00C C006 106.7(3) . . ?
C00Q C00C H00C 126.6 . . ?
C006 C00C H00C 126.6 . . ?
C00N C00D C00P 119.0(3) . . ?
C00N C00D C007 120.3(3) . . ?
C00P C00D C007 120.7(3) . . ?
C00T C00E C008 122.1(4) . . ?
C00T C00E H00E 118.9 . . ?
C008 C00E H00E 118.9 . . ?
C00H C00F C00Y 117.7(3) . . ?
C00H C00F C00T 119.8(3) . . ?
C00Y C00F C00T 122.5(3) . . ?
C01E C00G C019 118.7(4) . . ?
C01E C00G C00M 122.4(4) . . ?
C019 C00G C00M 118.9(4) . . ?
C011 C00H C00F 120.8(4) . . ?
C011 C00H H00H 119.6 . . ?
C00F C00H H00H 119.6 . . ?
C00Z C00I C01C 118.1(4) . . ?
C00Z C00I C00L 120.1(3) . . ?
C01C C00I C00L 121.7(3) . . ?
C00A C00J C006 125.1(3) . . ?
C00A C00J C00U 118.0(3) . . ?
C006 C00J C00U 116.7(3) . . ?
C00L C00K C008 121.7(4) . . ?
C00L C00K H00K 119.1 . . ?
C008 C00K H00K 119.1 . . ?
C00K C00L C00R 118.9(3) . . ?
C00K C00L C00I 119.8(3) . . ?
C00R C00L C00I 121.2(3) . . ?
C00B C00M C00P 118.8(3) . . ?
C00B C00M C00G 118.0(3) . . ?
C00P C00M C00G 123.2(3) . . ?
C00D C00N C013 122.1(4) . . ?
C00D C00N H00N 118.9 . . ?
C013 C00N H00N 118.9 . . ?
C00V C00O C009 107.0(3) . . ?
C00V C00O H00O 126.5 . . ?
C009 C00O H00O 126.5 . . ?
C00D C00P C00M 120.1(3) . . ?
C00D C00P C005 117.6(3) . . ?
C00M C00P C005 121.7(3) . . ?
C00C C00Q C005 107.4(3) . . ?
C00C C00Q H00Q 126.3 . . ?
C005 C00Q H00Q 126.3 . . ?
C00T C00R C00L 120.2(3) . . ?
C00T C00R C009 121.2(3) . . ?
C00L C00R C009 118.5(3) . . ?
C01A C00S C01D 117.9(4) . . ?
C01A C00S C008 120.1(3) . . ?
C01D C00S C008 121.9(3) . . ?
C00E C00T C00R 118.6(4) . . ?
C00E C00T C00F 118.7(3) . . ?
C00R C00T C00F 122.7(3) . . ?
C00X C00U C01O 120.5(4) . . ?
C00X C00U C00J 121.0(3) . . ?
C01O C00U C00J 118.5(3) . . ?
C00O C00V C00A 106.7(3) . . ?
C00O C00V H00V 126.7 . . ?
C00A C00V H00V 126.7 . . ?
C020 C00W C010 120.8(5) . . ?
C020 C00W H00W 119.6 . . ?
C010 C00W H00W 119.6 . . ?
C01B C00X C00U 118.4(4) . . ?
C01B C00X C01W 120.9(4) . . ?
C00U C00X C01W 120.6(4) . . ?
C014 C00Y C00F 121.5(4) . . ?
C014 C00Y H00Y 119.3 . . ?
C00F C00Y H00Y 119.3 . . ?
C01J C00Z C00I 121.0(4) . . ?
C01J C00Z H00Z 119.5 . . ?
C00I C00Z H00Z 119.5 . . ?
O003 C010 C00W 119.6(4) . . ?
O003 C010 C01S 121.3(4) . . ?
C00W C010 C01S 119.1(4) . . ?
C015 C011 C00H 120.6(4) . . ?
C015 C011 H011 119.7 . . ?
C00H C011 H011 119.7 . . ?
C01F C012 C007 120.0(4) . . ?
C01F C012 H012 120.0 . . ?
C007 C012 H012 120.0 . . ?
C00N C013 C00B 117.7(3) . . ?
C00N C013 C017 121.2(3) . . ?
C00B C013 C017 121.1(3) . . ?
C00Y C014 C015 119.8(4) . . ?
C00Y C014 H014 120.1 . . ?
C015 C014 H014 120.1 . . ?
C011 C015 C014 119.7(4) . . ?
C011 C015 H015 120.2 . . ?
C014 C015 H015 120.2 . . ?
C01G C016 C007 120.7(4) . . ?
C01G C016 H016 119.6 . . ?
C007 C016 H016 119.6 . . ?
C018 C017 C01V 117.6(4) . . ?
C018 C017 C013 122.4(4) . . ?
C01V C017 C013 119.9(4) . . ?
C017 C018 C01L 121.0(4) . . ?
C017 C018 H018 119.5 . . ?
C01L C018 H018 119.5 . . ?
C01R C019 C00G 121.7(4) . . ?
C01R C019 H019 119.1 . . ?
C00G C019 H019 119.1 . . ?
C01Z C01A C00S 121.3(4) . . ?
C01Z C01A H01A 119.3 . . ?
C00S C01A H01A 119.3 . . ?
C01H C01B C00X 121.7(4) . . ?
C01H C01B H01B 119.2 . . ?
C00X C01B H01B 119.2 . . ?
C01I C01C C00I 120.5(4) . . ?
C01I C01C H01C 119.7 . . ?
C00I C01C H01C 119.7 . . ?
C00S C01D C01K 120.7(4) . . ?
C00S C01D H01D 119.6 . . ?
C01K C01D H01D 119.6 . . ?
C00G C01E C01Y 119.5(4) . . ?
C00G C01E H01E 120.2 . . ?
C01Y C01E H01E 120.2 . . ?
C01N C01F C012 120.8(4) . . ?
C01N C01F H01F 119.6 . . ?
C012 C01F H01F 119.6 . . ?
C01N C01G C016 120.5(4) . . ?
C01N C01G H01G 119.7 . . ?
C016 C01G H01G 119.7 . . ?
C01Q C01H C01B 119.0(4) . . ?
C01Q C01H C023 120.0(4) . . ?
C01B C01H C023 120.9(4) . . ?
C01U C01I C01C 120.8(4) . . ?
C01U C01I H01I 119.6 . . ?
C01C C01I H01I 119.6 . . ?
C00Z C01J C01U 120.6(4) . . ?
C00Z C01J H01J 119.7 . . ?
C01U C01J H01J 119.7 . . ?
C01P C01K C01D 120.4(4) . . ?
C01P C01K H01K 119.8 . . ?
C01D C01K H01K 119.8 . . ?
C01T C01L C018 120.9(4) . . ?
C01T C01L H01L 119.5 . . ?
C018 C01L H01L 119.5 . . ?
C01T C01M C01V 120.5(4) . . ?
C01T C01M H01M 119.8 . . ?
C01V C01M H01M 119.8 . . ?
C01F C01N C01G 119.6(4) . . ?
C01F C01N H01N 120.2 . . ?
C01G C01N H01N 120.2 . . ?
C01Q C01O C00U 118.2(4) . . ?
C01Q C01O C022 120.4(4) . . ?
C00U C01O C022 121.4(4) . . ?
C01K C01P C01Z 119.6(4) . . ?
C01K C01P H01P 120.2 . . ?
C01Z C01P H01P 120.2 . . ?
C01H C01Q C01O 122.1(4) . . ?
C01H C01Q H01Q 119.0 . . ?
C01O C01Q H01Q 119.0 . . ?
C01X C01R C019 118.9(5) . . ?
C01X C01R H01R 120.6 . . ?
C019 C01R H01R 120.6 . . ?
C021 C01S C010 120.6(5) . . ?
C021 C01S H01S 119.7 . . ?
C010 C01S H01S 119.7 . . ?
C01L C01T C01M 119.1(4) . . ?
C01L C01T H01T 120.5 . . ?
C01M C01T H01T 120.5 . . ?
C01I C01U C01J 119.0(4) . . ?
C01I C01U H01U 120.5 . . ?
C01J C01U H01U 120.5 . . ?
C01M C01V C017 120.9(4) . . ?
C01M C01V H01V 119.5 . . ?
C017 C01V H01V 119.5 . . ?
C00X C01W H01H 109.5 . . ?
C00X C01W H01O 109.5 . . ?
H01H C01W H01O 109.5 . . ?
C00X C01W H01W 109.5 . . ?
H01H C01W H01W 109.5 . . ?
H01O C01W H01W 109.5 . . ?
C01R C01X C01Y 120.8(4) . . ?
C01R C01X H01X 119.6 . . ?
C01Y C01X H01X 119.6 . . ?
C01X C01Y C01E 120.4(5) . . ?
C01X C01Y H01Y 119.8 . . ?
C01E C01Y H01Y 119.8 . . ?
C01A C01Z C01P 120.1(4) . . ?
C01A C01Z H01Z 120.0 . . ?
C01P C01Z H01Z 120.0 . . ?
C00W C020 C024 120.3(5) . . ?
C00W C020 H020 119.9 . . ?
C024 C020 H020 119.9 . . ?
C01S C021 C024 119.5(5) . . ?
C01S C021 H021 120.3 . . ?
C024 C021 H021 120.3 . . ?
C01O C022 H02A 109.5 . . ?
C01O C022 H02B 109.5 . . ?
H02A C022 H02B 109.5 . . ?
C01O C022 H02C 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C01H C023 H02D 109.5 . . ?
C01H C023 H02E 109.5 . . ?
H02D C023 H02E 109.5 . . ?
C01H C023 H02F 109.5 . . ?
H02D C023 H02F 109.5 . . ?
H02E C023 H02F 109.5 . . ?
C020 C024 C021 119.8(5) . . ?
C020 C024 H024 120.1 . . ?
C021 C024 H024 120.1 . . ?

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
N004 Cu01 O003 C010 79.9(4) . . . . ?
N002 Cu01 O003 C010 -119.0(3) . . . . ?
O003 Cu01 N004 C009 -27.3(5) . . . . ?
N002 Cu01 N004 C009 170.5(3) . . . . ?
O003 Cu01 N004 C00A 154.9(3) . . . . ?
N002 Cu01 N004 C00A -7.3(3) . . . . ?
C006 N002 C005 C00Q 2.3(4) . . . . ?
Cu01 N002 C005 C00Q -166.6(3) . . . . ?
C006 N002 C005 C00P -172.0(3) . . . . ?
Cu01 N002 C005 C00P 19.2(5) . . . . ?
C005 N002 C006 C00J 176.3(3) . . . . ?
Cu01 N002 C006 C00J -14.2(5) . . . . ?
C005 N002 C006 C00C -1.1(4) . . . . ?
Cu01 N002 C006 C00C 168.3(2) . . . . ?
C00A N004 C009 C00O -0.4(4) . . . . ?
Cu01 N004 C009 C00O -178.5(3) . . . . ?
C00A N004 C009 C00R -179.2(3) . . . . ?
Cu01 N004 C009 C00R 2.6(5) . . . . ?
C009 N004 C00A C00J -177.8(4) . . . . ?
Cu01 N004 C00A C00J 0.4(5) . . . . ?
C009 N004 C00A C00V 0.9(4) . . . . ?
Cu01 N004 C00A C00V 179.1(2) . . . . ?
N002 C006 C00C C00Q -0.4(4) . . . . ?
C00J C006 C00C C00Q -177.8(4) . . . . ?
C016 C007 C00D C00N 58.5(5) . . . . ?
C012 C007 C00D C00N -122.8(4) . . . . ?
C016 C007 C00D C00P -119.6(4) . . . . ?
C012 C007 C00D C00P 59.1(5) . . . . ?
C00K C008 C00E C00T 2.0(5) . . . . ?
C00S C008 C00E C00T -174.4(3) . . . . ?
C00Y C00F C00H C011 0.1(5) . . . . ?
C00T C00F C00H C011 -179.5(3) . . . . ?
N004 C00A C00J C006 3.3(6) . . . . ?
C00V C00A C00J C006 -175.2(4) . . . . ?
N004 C00A C00J C00U 179.3(3) . . . . ?
C00V C00A C00J C00U 0.9(6) . . . . ?
N002 C006 C00J C00A 4.1(6) . . . . ?
C00C C006 C00J C00A -178.9(4) . . . . ?
N002 C006 C00J C00U -172.0(3) . . . . ?
C00C C006 C00J C00U 5.1(6) . . . . ?
C00E C008 C00K C00L -2.1(5) . . . . ?
C00S C008 C00K C00L 174.3(3) . . . . ?
C008 C00K C00L C00R 0.0(5) . . . . ?
C008 C00K C00L C00I -178.6(3) . . . . ?
C00Z C00I C00L C00K 50.9(5) . . . . ?
C01C C00I C00L C00K -129.2(4) . . . . ?
C00Z C00I C00L C00R -127.6(4) . . . . ?
C01C C00I C00L C00R 52.2(5) . . . . ?
C013 C00B C00M C00P 0.4(5) . . . . ?
C013 C00B C00M C00G -178.9(3) . . . . ?
C01E C00G C00M C00B -129.3(4) . . . . ?
C019 C00G C00M C00B 50.9(5) . . . . ?
C01E C00G C00M C00P 51.4(5) . . . . ?
C019 C00G C00M C00P -128.4(4) . . . . ?
C00P C00D C00N C013 0.1(5) . . . . ?
C007 C00D C00N C013 -178.1(3) . . . . ?
N004 C009 C00O C00V -0.3(4) . . . . ?
C00R C009 C00O C00V 178.5(4) . . . . ?
C00N C00D C00P C00M 4.4(5) . . . . ?
C007 C00D C00P C00M -177.4(3) . . . . ?
C00N C00D C00P C005 -167.4(3) . . . . ?
C007 C00D C00P C005 10.8(5) . . . . ?
C00B C00M C00P C00D -4.6(5) . . . . ?
C00G C00M C00P C00D 174.6(3) . . . . ?
C00B C00M C00P C005 166.8(3) . . . . ?
C00G C00M C00P C005 -14.0(5) . . . . ?
N002 C005 C00P C00D -124.7(4) . . . . ?
C00Q C005 C00P C00D 61.8(5) . . . . ?
N002 C005 C00P C00M 63.6(5) . . . . ?
C00Q C005 C00P C00M -109.8(4) . . . . ?
C006 C00C C00Q C005 1.8(4) . . . . ?
N002 C005 C00Q C00C -2.6(4) . . . . ?
C00P C005 C00Q C00C 171.8(3) . . . . ?
C00K C00L C00R C00T 2.3(5) . . . . ?
C00I C00L C00R C00T -179.1(3) . . . . ?
C00K C00L C00R C009 -174.6(3) . . . . ?
C00I C00L C00R C009 4.0(5) . . . . ?
N004 C009 C00R C00T 63.6(5) . . . . ?
C00O C009 C00R C00T -115.1(4) . . . . ?
N004 C009 C00R C00L -119.6(4) . . . . ?
C00O C009 C00R C00L 61.7(5) . . . . ?
C00E C008 C00S C01A 40.6(5) . . . . ?
C00K C008 C00S C01A -135.7(4) . . . . ?
C00E C008 C00S C01D -142.3(4) . . . . ?
C00K C008 C00S C01D 41.4(5) . . . . ?
C008 C00E C00T C00R 0.3(5) . . . . ?
C008 C00E C00T C00F 178.5(3) . . . . ?
C00L C00R C00T C00E -2.4(5) . . . . ?
C009 C00R C00T C00E 174.4(3) . . . . ?
C00L C00R C00T C00F 179.4(3) . . . . ?
C009 C00R C00T C00F -3.8(5) . . . . ?
C00H C00F C00T C00E 49.9(5) . . . . ?
C00Y C00F C00T C00E -129.6(4) . . . . ?
C00H C00F C00T C00R -132.0(4) . . . . ?
C00Y C00F C00T C00R 48.5(5) . . . . ?
C00A C00J C00U C00X 96.3(4) . . . . ?
C006 C00J C00U C00X -87.4(5) . . . . ?
C00A C00J C00U C01O -85.1(5) . . . . ?
C006 C00J C00U C01O 91.3(4) . . . . ?
C009 C00O C00V C00A 0.9(4) . . . . ?
N004 C00A C00V C00O -1.1(4) . . . . ?
C00J C00A C00V C00O 177.5(4) . . . . ?
C01O C00U C00X C01B -2.2(6) . . . . ?
C00J C00U C00X C01B 176.4(4) . . . . ?
C01O C00U C00X C01W 179.2(4) . . . . ?
C00J C00U C00X C01W -2.2(6) . . . . ?
C00H C00F C00Y C014 -0.4(6) . . . . ?
C00T C00F C00Y C014 179.1(4) . . . . ?
C01C C00I C00Z C01J -0.9(6) . . . . ?
C00L C00I C00Z C01J 179.0(4) . . . . ?
Cu01 O003 C010 C00W 134.7(3) . . . . ?
Cu01 O003 C010 C01S -48.3(5) . . . . ?
C020 C00W C010 O003 177.9(4) . . . . ?
C020 C00W C010 C01S 0.8(6) . . . . ?
C00F C00H C011 C015 0.6(6) . . . . ?
C016 C007 C012 C01F 0.3(6) . . . . ?
C00D C007 C012 C01F -178.4(4) . . . . ?
C00D C00N C013 C00B -4.2(6) . . . . ?
C00D C00N C013 C017 173.7(4) . . . . ?
C00M C00B C013 C00N 3.9(6) . . . . ?
C00M C00B C013 C017 -174.0(3) . . . . ?
C00F C00Y C014 C015 0.2(6) . . . . ?
C00H C011 C015 C014 -0.8(6) . . . . ?
C00Y C014 C015 C011 0.5(6) . . . . ?
C012 C007 C016 C01G -0.5(6) . . . . ?
C00D C007 C016 C01G 178.2(4) . . . . ?
C00N C013 C017 C018 35.7(6) . . . . ?
C00B C013 C017 C018 -146.5(4) . . . . ?
C00N C013 C017 C01V -140.1(4) . . . . ?
C00B C013 C017 C01V 37.8(6) . . . . ?
C01V C017 C018 C01L -2.4(7) . . . . ?
C013 C017 C018 C01L -178.2(4) . . . . ?
C01E C00G C019 C01R -0.6(6) . . . . ?
C00M C00G C019 C01R 179.2(4) . . . . ?
C01D C00S C01A C01Z 0.8(6) . . . . ?
C008 C00S C01A C01Z 178.0(4) . . . . ?
C00U C00X C01B C01H 0.9(6) . . . . ?
C01W C00X C01B C01H 179.5(4) . . . . ?
C00Z C00I C01C C01I 1.1(6) . . . . ?
C00L C00I C01C C01I -178.7(4) . . . . ?
C01A C00S C01D C01K -0.6(6) . . . . ?
C008 C00S C01D C01K -177.7(3) . . . . ?
C019 C00G C01E C01Y -0.4(6) . . . . ?
C00M C00G C01E C01Y 179.8(4) . . . . ?
C007 C012 C01F C01N -0.4(6) . . . . ?
C007 C016 C01G C01N 0.9(6) . . . . ?
C00X C01B C01H C01Q 0.8(7) . . . . ?
C00X C01B C01H C023 -178.9(4) . . . . ?
C00I C01C C01I C01U -0.5(7) . . . . ?
C00I C00Z C01J C01U 0.0(6) . . . . ?
C00S C01D C01K C01P 0.5(6) . . . . ?
C017 C018 C01L C01T 0.5(7) . . . . ?
C012 C01F C01N C01G 0.8(6) . . . . ?
C016 C01G C01N C01F -1.1(6) . . . . ?
C00X C00U C01O C01Q 1.8(6) . . . . ?
C00J C00U C01O C01Q -176.9(4) . . . . ?
C00X C00U C01O C022 -179.8(4) . . . . ?
C00J C00U C01O C022 1.5(6) . . . . ?
C01D C01K C01P C01Z -0.6(6) . . . . ?
C01B C01H C01Q C01O -1.2(7) . . . . ?
C023 C01H C01Q C01O 178.5(4) . . . . ?
C00U C01O C01Q C01H -0.1(7) . . . . ?
C022 C01O C01Q C01H -178.5(5) . . . . ?
C00G C019 C01R C01X 0.8(6) . . . . ?
O003 C010 C01S C021 -176.2(4) . . . . ?
C00W C010 C01S C021 0.8(6) . . . . ?
C018 C01L C01T C01M 1.3(7) . . . . ?
C01V C01M C01T C01L -1.1(7) . . . . ?
C01C C01I C01U C01J -0.3(7) . . . . ?
C00Z C01J C01U C01I 0.6(7) . . . . ?
C01T C01M C01V C017 -0.9(7) . . . . ?
C018 C017 C01V C01M 2.6(6) . . . . ?
C013 C017 C01V C01M 178.5(4) . . . . ?
C019 C01R C01X C01Y 0.0(7) . . . . ?
C01R C01X C01Y C01E -1.0(7) . . . . ?
C00G C01E C01Y C01X 1.2(7) . . . . ?
C00S C01A C01Z C01P -0.9(7) . . . . ?
C01K C01P C01Z C01A 0.8(7) . . . . ?
C010 C00W C020 C024 -1.3(7) . . . . ?
C010 C01S C021 C024 -1.8(7) . . . . ?
C00W C020 C024 C021 0.2(8) . . . . ?
C01S C021 C024 C020 1.4(8) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_LCuO2
_database_code_depnum_ccdc_archive 'CCDC 1557370'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
_audit_creation_date             2017-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H49 Cu N2 O2, 2(C6 H6)'
_chemical_formula_sum            'C78 H61 Cu N2 O2'
_chemical_formula_weight         1121.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4948(7)
_cell_length_b                   14.4326(8)
_cell_length_c                   18.0433(10)
_cell_angle_alpha                96.0060(10)
_cell_angle_beta                 105.6810(10)
_cell_angle_gamma                104.7430(10)
_cell_volume                     2976.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0467 before and 0.0411 after correction.
The Ratio of minimum to maximum transmission is 0.9542.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink-green
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.379
_exptl_crystal_size_min          0.208
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44233
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.147
_diffrn_reflns_theta_max         25.112
_diffrn_reflns_theta_min         2.387
_diffrn_ambient_temperature      99.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9097
_reflns_number_total             10626
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT-2014 (sHELDRICK, 2015)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         10626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+1.8198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0781
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00E(H00E), C00I(H00I), C00M(H00M), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G),
 C01H(H01H), C01I(H01I), C01J(H01J), C01L(H01N), C01M(H01O), C01N(H01P),
 C01O(H01Q), C01P(H01R), C01Q(H01S), C01R(H01T), C01S(H01U), C01V(H01Z),
 C01W(H01), C01X(H0AA), C01Y(H1AA), C01Z(H2AA), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027),
 C028(H028), C029(H029), C02A(H02A), C02B(H02B)
2.b Idealised Me refined as rotating group:
 C01K(H01K,H01L,H01M), C01T(H01V,H01W,H01X), C01U(H01Y,H,HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.50100(2) 0.27981(2) 0.24266(2) 0.01421(6) Uani 1 1 d . . . . .
O002 O 0.62772(10) 0.33267(9) 0.21124(7) 0.0221(3) Uani 1 1 d . . . . .
O003 O 0.64968(10) 0.35883(9) 0.29109(7) 0.0215(3) Uani 1 1 d . . . . .
N004 N 0.42226(11) 0.26246(10) 0.31758(8) 0.0147(3) Uani 1 1 d . . . . .
N005 N 0.37914(11) 0.20019(10) 0.15591(8) 0.0147(3) Uani 1 1 d . . . . .
C006 C 0.26753(14) 0.15512(12) 0.15812(10) 0.0154(3) Uani 1 1 d . . . . .
C007 C 0.37899(14) 0.18111(12) 0.08098(9) 0.0156(4) Uani 1 1 d . . . . .
C008 C 0.31081(14) 0.19792(12) 0.30247(10) 0.0159(4) Uani 1 1 d . . . . .
C009 C 0.66176(15) 0.36996(12) 0.49217(9) 0.0166(4) Uani 1 1 d . . . . .
C00A C 0.68750(14) 0.54573(12) 0.43857(9) 0.0156(3) Uani 1 1 d . . . . .
H00A H 0.6963 0.6054 0.4198 0.019 Uiso 1 1 calc R . . . .
C00B C 0.51134(14) 0.27096(12) 0.01033(9) 0.0162(4) Uani 1 1 d . . . . .
C00C C 0.11526(14) 0.09238(12) 0.21918(9) 0.0155(4) Uani 1 1 d . . . . .
C00D C 0.77893(14) 0.53593(12) 0.49881(9) 0.0156(4) Uani 1 1 d . . . . .
C00E C 0.19726(15) 0.10945(12) 0.08091(10) 0.0185(4) Uani 1 1 d . . . . .
H00E H 0.1171 0.0737 0.0651 0.022 Uiso 1 1 calc R . . . .
C00F C 0.69773(14) 0.23990(12) 0.02157(10) 0.0182(4) Uani 1 1 d . . . . .
C00G C 0.88864(15) 0.61796(12) 0.53347(10) 0.0173(4) Uani 1 1 d . . . . .
C00H C 0.58380(14) 0.47084(12) 0.40514(9) 0.0157(4) Uani 1 1 d . . . . .
C00I C 0.26593(15) 0.12604(13) 0.03279(10) 0.0193(4) Uani 1 1 d . . . . .
H00I H 0.2420 0.1046 -0.0223 0.023 Uiso 1 1 calc R . . . .
C00J C 0.80790(15) 0.25603(13) 0.00089(10) 0.0206(4) Uani 1 1 d . . . . .
C00K C 0.46161(14) 0.30050(12) 0.39492(9) 0.0156(4) Uani 1 1 d . . . . .
C00L C 0.23720(14) 0.15148(12) 0.22721(10) 0.0155(4) Uani 1 1 d . . . . .
C00M C 0.76406(14) 0.44752(12) 0.52530(9) 0.0167(4) Uani 1 1 d . . . . .
H00M H 0.8247 0.4397 0.5668 0.020 Uiso 1 1 calc R . . . .
C00N C 0.65214(14) 0.27582(12) 0.52065(10) 0.0184(4) Uani 1 1 d . . . . .
C00O C 0.02868(15) 0.13881(13) 0.21626(10) 0.0186(4) Uani 1 1 d . . . . .
C00P C 0.48881(14) 0.48752(12) 0.34215(10) 0.0169(4) Uani 1 1 d . . . . .
C00Q C 0.48842(14) 0.20432(12) 0.06003(9) 0.0159(4) Uani 1 1 d . . . . .
C00R C 0.08843(15) -0.00920(12) 0.21216(10) 0.0175(4) Uani 1 1 d . . . . .
C00S C 0.61994(15) 0.10760(13) 0.22290(10) 0.0192(4) Uani 1 1 d . . . . .
H00S H 0.6801 0.1677 0.2426 0.023 Uiso 1 1 calc R . . . .
C00T C -0.08463(15) 0.08155(13) 0.20480(10) 0.0198(4) Uani 1 1 d . . . . .
H00T H -0.1433 0.1127 0.2038 0.024 Uiso 1 1 calc R . . . .
C00U C 0.67416(15) 0.17563(12) 0.07184(10) 0.0183(4) Uani 1 1 d . . . . .
H00U H 0.7300 0.1439 0.0934 0.022 Uiso 1 1 calc R . . . .
C00V C 0.28536(15) 0.19620(13) 0.37433(10) 0.0199(4) Uani 1 1 d . . . . .
H00V H 0.2160 0.1582 0.3815 0.024 Uiso 1 1 calc R . . . .
C00W C 0.43091(14) 0.32861(12) -0.01926(10) 0.0172(4) Uani 1 1 d . . . . .
C00X C 0.57117(14) 0.38123(12) 0.43115(9) 0.0151(3) Uani 1 1 d . . . . .
C00Y C 0.28842(16) 0.48593(13) 0.28861(11) 0.0232(4) Uani 1 1 d . . . . .
H00Y H 0.2122 0.4740 0.2929 0.028 Uiso 1 1 calc R . . . .
C00Z C 0.32562(16) 0.39254(14) -0.12530(11) 0.0259(4) Uani 1 1 d . . . . .
H00Z H 0.3024 0.3959 -0.1794 0.031 Uiso 1 1 calc R . . . .
C010 C 0.55105(14) 0.08597(12) 0.14434(10) 0.0163(4) Uani 1 1 d . . . . .
C011 C -0.11475(15) -0.01954(13) 0.19473(10) 0.0188(4) Uani 1 1 d . . . . .
C012 C 0.60065(16) 0.04156(13) 0.27219(10) 0.0220(4) Uani 1 1 d . . . . .
H012 H 0.6474 0.0569 0.3255 0.026 Uiso 1 1 calc R . . . .
C013 C 0.46421(15) -0.00321(13) 0.11652(10) 0.0202(4) Uani 1 1 d . . . . .
H013 H 0.4173 -0.0191 0.0632 0.024 Uiso 1 1 calc R . . . .
C014 C 0.51070(15) 0.51934(12) 0.27576(10) 0.0202(4) Uani 1 1 d . . . . .
H014 H 0.5866 0.5307 0.2708 0.024 Uiso 1 1 calc R . . . .
C015 C 0.37653(15) 0.47145(12) 0.34806(10) 0.0196(4) Uani 1 1 d . . . . .
H015 H 0.3603 0.4504 0.3931 0.024 Uiso 1 1 calc R . . . .
C016 C 0.42259(16) 0.53445(13) 0.21691(11) 0.0245(4) Uani 1 1 d . . . . .
H016 H 0.4386 0.5564 0.1721 0.029 Uiso 1 1 calc R . . . .
C017 C 0.57154(14) 0.15691(12) 0.09108(9) 0.0167(4) Uani 1 1 d . . . . .
C018 C 0.39223(15) 0.38112(12) 0.03206(10) 0.0196(4) Uani 1 1 d . . . . .
H018 H 0.4145 0.3776 0.0861 0.024 Uiso 1 1 calc R . . . .
C019 C 0.37933(15) 0.25943(13) 0.43157(10) 0.0201(4) Uani 1 1 d . . . . .
H019 H 0.3874 0.2730 0.4858 0.024 Uiso 1 1 calc R . . . .
C01A C -0.02694(15) -0.06360(13) 0.19911(10) 0.0196(4) Uani 1 1 d . . . . .
H01A H -0.0459 -0.1326 0.1931 0.024 Uiso 1 1 calc R . . . .
C01B C 0.88826(15) 0.71443(13) 0.53173(11) 0.0225(4) Uani 1 1 d . . . . .
H01B H 0.8175 0.7280 0.5083 0.027 Uiso 1 1 calc R . . . .
C01C C 0.61505(15) 0.28647(12) -0.00853(10) 0.0182(4) Uani 1 1 d . . . . .
H01C H 0.6297 0.3302 -0.0430 0.022 Uiso 1 1 calc R . . . .
C01D C 0.39660(15) 0.33530(13) -0.09847(10) 0.0208(4) Uani 1 1 d . . . . .
H01D H 0.4222 0.3003 -0.1344 0.025 Uiso 1 1 calc R . . . .
C01E C 0.28856(16) 0.44470(14) -0.07353(11) 0.0247(4) Uani 1 1 d . . . . .
H01E H 0.2408 0.4845 -0.0918 0.030 Uiso 1 1 calc R . . . .
C01F C 0.31126(16) 0.51766(13) 0.22304(11) 0.0253(4) Uani 1 1 d . . . . .
H01F H 0.2511 0.5278 0.1826 0.030 Uiso 1 1 calc R . . . .
C01G C 0.62741(15) 0.18895(13) 0.46856(11) 0.0229(4) Uani 1 1 d . . . . .
H01G H 0.6154 0.1897 0.4144 0.027 Uiso 1 1 calc R . . . .
C01H C 0.51344(15) -0.04657(13) 0.24390(11) 0.0229(4) Uani 1 1 d . . . . .
H01H H 0.5002 -0.0914 0.2778 0.028 Uiso 1 1 calc R . . . .
C01I C 0.66951(16) 0.27264(13) 0.59963(11) 0.0242(4) Uani 1 1 d . . . . .
H01I H 0.6865 0.3310 0.6359 0.029 Uiso 1 1 calc R . . . .
C01J C 0.44565(15) -0.06893(13) 0.16590(11) 0.0225(4) Uani 1 1 d . . . . .
H01J H 0.3863 -0.1295 0.1462 0.027 Uiso 1 1 calc R . . . .
C01K C 0.18194(16) -0.05936(13) 0.21867(12) 0.0256(4) Uani 1 1 d . . . . .
H01K H 0.2153 -0.0491 0.1758 0.038 Uiso 1 1 calc GR . . . .
H01L H 0.1481 -0.1294 0.2154 0.038 Uiso 1 1 calc GR . . . .
H01M H 0.2431 -0.0322 0.2690 0.038 Uiso 1 1 calc GR . . . .
C01L C 0.32167(16) 0.43838(13) 0.00492(11) 0.0239(4) Uani 1 1 d . . . . .
H01N H 0.2958 0.4736 0.0405 0.029 Uiso 1 1 calc R . . . .
C01M C 0.99422(16) 0.60107(14) 0.56769(11) 0.0251(4) Uani 1 1 d . . . . .
H01O H 0.9966 0.5360 0.5694 0.030 Uiso 1 1 calc R . . . .
C01N C 0.66219(17) 0.18470(14) 0.62609(12) 0.0296(5) Uani 1 1 d . . . . .
H01P H 0.6738 0.1834 0.6802 0.036 Uiso 1 1 calc R . . . .
C01O C 0.95847(16) 0.19389(16) -0.02724(11) 0.0307(5) Uani 1 1 d . . . . .
H01Q H 0.9895 0.1410 -0.0334 0.037 Uiso 1 1 calc R . . . .
C01P C 0.63806(17) 0.09934(14) 0.57400(12) 0.0312(5) Uani 1 1 d . . . . .
H01R H 0.6338 0.0394 0.5921 0.037 Uiso 1 1 calc R . . . .
C01Q C 0.99029(17) 0.79061(14) 0.56389(12) 0.0294(5) Uani 1 1 d . . . . .
H01S H 0.9886 0.8559 0.5627 0.035 Uiso 1 1 calc R . . . .
C01R C 0.62022(17) 0.10175(14) 0.49522(12) 0.0296(5) Uani 1 1 d . . . . .
H01T H 0.6029 0.0431 0.4591 0.035 Uiso 1 1 calc R . . . .
C01S C 0.86621(17) 0.34706(15) -0.01008(12) 0.0320(5) Uani 1 1 d . . . . .
H01U H 0.8355 0.4003 -0.0043 0.038 Uiso 1 1 calc R . . . .
C01T C -0.23916(15) -0.07942(14) 0.18016(11) 0.0259(4) Uani 1 1 d . . . . .
H01V H -0.2575 -0.0768 0.2297 0.039 Uiso 1 1 calc GR . . . .
H01W H -0.2493 -0.1472 0.1581 0.039 Uiso 1 1 calc GR . . . .
H01X H -0.2915 -0.0531 0.1432 0.039 Uiso 1 1 calc GR . . . .
C01U C 0.05509(16) 0.24807(13) 0.22461(12) 0.0287(4) Uani 1 1 d . . . . .
H01Y H 0.0981 0.2788 0.2793 0.043 Uiso 1 1 calc GR . . . .
H H -0.0179 0.2650 0.2088 0.043 Uiso 1 1 calc GR . . . .
HA H 0.1022 0.2713 0.1911 0.043 Uiso 1 1 calc GR . . . .
C01V C 0.85615(16) 0.17971(14) -0.00797(11) 0.0251(4) Uani 1 1 d . . . . .
H01Z H 0.8181 0.1170 -0.0006 0.030 Uiso 1 1 calc R . . . .
C01W C 1.09428(17) 0.77258(14) 0.59766(12) 0.0314(5) Uani 1 1 d . . . . .
H01 H 1.1639 0.8251 0.6195 0.038 Uiso 1 1 calc R . . . .
C01X C 1.01559(18) 0.28504(16) -0.03758(13) 0.0369(5) Uani 1 1 d . . . . .
H0AA H 1.0862 0.2952 -0.0502 0.044 Uiso 1 1 calc R . . . .
C01Y C 0.94748(18) 0.63066(16) 0.33315(14) 0.0382(5) Uani 1 1 d . . . . .
H1AA H 0.9352 0.6663 0.3758 0.046 Uiso 1 1 calc R . . . .
C01Z C 0.88007(18) 0.53482(16) 0.30201(13) 0.0353(5) Uani 1 1 d . . . . .
H2AA H 0.8203 0.5053 0.3228 0.042 Uiso 1 1 calc R . . . .
C020 C -0.3522(2) -0.21172(15) 0.36936(12) 0.0372(5) Uani 1 1 d . . . . .
H020 H -0.4277 -0.2570 0.3554 0.045 Uiso 1 1 calc R . . . .
C021 C -0.3217(2) -0.12854(16) 0.42517(13) 0.0407(5) Uani 1 1 d . . . . .
H021 H -0.3759 -0.1170 0.4504 0.049 Uiso 1 1 calc R . . . .
C022 C 1.09623(16) 0.67754(15) 0.59940(12) 0.0316(5) Uani 1 1 d . . . . .
H022 H 1.1675 0.6645 0.6223 0.038 Uiso 1 1 calc R . . . .
C023 C -0.1330(2) -0.07864(17) 0.40861(15) 0.0465(6) Uani 1 1 d . . . . .
H023 H -0.0582 -0.0327 0.4217 0.056 Uiso 1 1 calc R . . . .
C024 C 0.89919(18) 0.48220(17) 0.24128(13) 0.0371(5) Uani 1 1 d . . . . .
H024 H 0.8533 0.4164 0.2206 0.045 Uiso 1 1 calc R . . . .
C025 C -0.1624(2) -0.16180(17) 0.35390(14) 0.0454(6) Uani 1 1 d . . . . .
H025 H -0.1074 -0.1738 0.3296 0.054 Uiso 1 1 calc R . . . .
C026 C 0.98527(19) 0.52519(18) 0.21040(13) 0.0406(5) Uani 1 1 d . . . . .
H026 H 0.9991 0.4889 0.1687 0.049 Uiso 1 1 calc R . . . .
C027 C 0.96866(19) 0.36069(16) -0.02931(14) 0.0411(6) Uani 1 1 d . . . . .
H027 H 1.0070 0.4231 -0.0369 0.049 Uiso 1 1 calc R . . . .
C028 C -0.2720(2) -0.22837(16) 0.33404(13) 0.0435(6) Uani 1 1 d . . . . .
H028 H -0.2921 -0.2857 0.2959 0.052 Uiso 1 1 calc R . . . .
C029 C 1.03240(19) 0.67354(18) 0.30154(15) 0.0452(6) Uani 1 1 d . . . . .
H029 H 1.0780 0.7394 0.3220 0.054 Uiso 1 1 calc R . . . .
C02A C -0.2124(2) -0.06193(16) 0.44453(14) 0.0454(6) Uani 1 1 d . . . . .
H02A H -0.1921 -0.0046 0.4827 0.054 Uiso 1 1 calc R . . . .
C02B C 1.05152(19) 0.62151(18) 0.24047(15) 0.0456(6) Uani 1 1 d . . . . .
H02B H 1.1101 0.6516 0.2189 0.055 Uiso 1 1 calc R . . . .


_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
Cu01 O002 1.8361(12) . ?
Cu01 O003 1.8306(11) . ?
Cu01 N004 1.8768(14) . ?
Cu01 N005 1.8798(13) . ?
O002 O003 1.3832(16) . ?
N004 C008 1.401(2) . ?
N004 C00K 1.350(2) . ?
N005 C006 1.394(2) . ?
N005 C007 1.351(2) . ?
C006 C00E 1.414(2) . ?
C006 C00L 1.400(2) . ?
C007 C00I 1.415(2) . ?
C007 C00Q 1.482(2) . ?
C008 C00L 1.400(2) . ?
C008 C00V 1.417(2) . ?
C009 C00M 1.401(2) . ?
C009 C00N 1.490(2) . ?
C009 C00X 1.406(2) . ?
C00A H00A 0.9500 . ?
C00A C00D 1.396(2) . ?
C00A C00H 1.393(2) . ?
C00B C00Q 1.411(2) . ?
C00B C00W 1.489(2) . ?
C00B C01C 1.397(2) . ?
C00C C00L 1.504(2) . ?
C00C C00O 1.403(2) . ?
C00C C00R 1.402(2) . ?
C00D C00G 1.493(2) . ?
C00D C00M 1.395(2) . ?
C00E H00E 0.9500 . ?
C00E C00I 1.374(2) . ?
C00F C00J 1.490(2) . ?
C00F C00U 1.397(2) . ?
C00F C01C 1.393(2) . ?
C00G C01B 1.397(2) . ?
C00G C01M 1.391(2) . ?
C00H C00P 1.494(2) . ?
C00H C00X 1.408(2) . ?
C00I H00I 0.9500 . ?
C00J C01S 1.393(3) . ?
C00J C01V 1.398(3) . ?
C00K C00X 1.485(2) . ?
C00K C019 1.409(2) . ?
C00M H00M 0.9500 . ?
C00N C01G 1.396(2) . ?
C00N C01I 1.390(2) . ?
C00O C00T 1.393(2) . ?
C00O C01U 1.509(2) . ?
C00P C014 1.396(2) . ?
C00P C015 1.398(2) . ?
C00Q C017 1.410(2) . ?
C00R C01A 1.397(2) . ?
C00R C01K 1.509(2) . ?
C00S H00S 0.9500 . ?
C00S C010 1.399(2) . ?
C00S C012 1.391(2) . ?
C00T H00T 0.9500 . ?
C00T C011 1.390(2) . ?
C00U H00U 0.9500 . ?
C00U C017 1.386(2) . ?
C00V H00V 0.9500 . ?
C00V C019 1.371(2) . ?
C00W C018 1.395(2) . ?
C00W C01D 1.398(2) . ?
C00Y H00Y 0.9500 . ?
C00Y C015 1.390(2) . ?
C00Y C01F 1.386(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C01D 1.389(3) . ?
C00Z C01E 1.385(3) . ?
C010 C013 1.395(2) . ?
C010 C017 1.498(2) . ?
C011 C01A 1.390(3) . ?
C011 C01T 1.510(2) . ?
C012 H012 0.9500 . ?
C012 C01H 1.387(3) . ?
C013 H013 0.9500 . ?
C013 C01J 1.387(2) . ?
C014 H014 0.9500 . ?
C014 C016 1.388(2) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C01F 1.387(3) . ?
C018 H018 0.9500 . ?
C018 C01L 1.386(2) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01Q 1.387(3) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01L 1.383(3) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C01R 1.384(3) . ?
C01H H01H 0.9500 . ?
C01H C01J 1.387(3) . ?
C01I H01I 0.9500 . ?
C01I C01N 1.392(3) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9800 . ?
C01K H01L 0.9800 . ?
C01K H01M 0.9800 . ?
C01L H01N 0.9500 . ?
C01M H01O 0.9500 . ?
C01M C022 1.388(3) . ?
C01N H01P 0.9500 . ?
C01N C01P 1.381(3) . ?
C01O H01Q 0.9500 . ?
C01O C01V 1.385(3) . ?
C01O C01X 1.386(3) . ?
C01P H01R 0.9500 . ?
C01P C01R 1.384(3) . ?
C01Q H01S 0.9500 . ?
C01Q C01W 1.380(3) . ?
C01R H01T 0.9500 . ?
C01S H01U 0.9500 . ?
C01S C027 1.387(3) . ?
C01T H01V 0.9800 . ?
C01T H01W 0.9800 . ?
C01T H01X 0.9800 . ?
C01U H01Y 0.9800 . ?
C01U H 0.9800 . ?
C01U HA 0.9800 . ?
C01V H01Z 0.9500 . ?
C01W H01 0.9500 . ?
C01W C022 1.382(3) . ?
C01X H0AA 0.9500 . ?
C01X C027 1.377(3) . ?
C01Y H1AA 0.9500 . ?
C01Y C01Z 1.388(3) . ?
C01Y C029 1.379(3) . ?
C01Z H2AA 0.9500 . ?
C01Z C024 1.376(3) . ?
C020 H020 0.9500 . ?
C020 C021 1.381(3) . ?
C020 C028 1.380(3) . ?
C021 H021 0.9500 . ?
C021 C02A 1.384(3) . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C023 C025 1.372(3) . ?
C023 C02A 1.378(3) . ?
C024 H024 0.9500 . ?
C024 C026 1.382(3) . ?
C025 H025 0.9500 . ?
C025 C028 1.386(3) . ?
C026 H026 0.9500 . ?
C026 C02B 1.388(3) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C029 C02B 1.377(3) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Cu01 N004 153.18(6) . . ?
O002 Cu01 N005 109.43(6) . . ?
O003 Cu01 O002 44.33(5) . . ?
O003 Cu01 N004 108.90(6) . . ?
O003 Cu01 N005 153.68(6) . . ?
N004 Cu01 N005 97.38(6) . . ?
O003 O002 Cu01 67.62(7) . . ?
O002 O003 Cu01 68.05(7) . . ?
C008 N004 Cu01 124.08(11) . . ?
C00K N004 Cu01 128.72(11) . . ?
C00K N004 C008 106.98(13) . . ?
C006 N005 Cu01 124.21(11) . . ?
C007 N005 Cu01 128.01(11) . . ?
C007 N005 C006 107.64(13) . . ?
N005 C006 C00E 108.06(14) . . ?
N005 C006 C00L 123.96(14) . . ?
C00L C006 C00E 127.82(15) . . ?
N005 C007 C00I 109.67(15) . . ?
N005 C007 C00Q 121.57(14) . . ?
C00I C007 C00Q 128.15(15) . . ?
N004 C008 C00V 108.15(14) . . ?
C00L C008 N004 123.75(15) . . ?
C00L C008 C00V 127.89(15) . . ?
C00M C009 C00N 119.38(15) . . ?
C00M C009 C00X 119.54(15) . . ?
C00X C009 C00N 121.05(15) . . ?
C00D C00A H00A 118.9 . . ?
C00H C00A H00A 118.9 . . ?
C00H C00A C00D 122.13(16) . . ?
C00Q C00B C00W 121.79(15) . . ?
C01C C00B C00Q 118.94(16) . . ?
C01C C00B C00W 119.20(15) . . ?
C00O C00C C00L 119.86(15) . . ?
C00R C00C C00L 119.53(15) . . ?
C00R C00C C00O 120.58(15) . . ?
C00A C00D C00G 120.64(15) . . ?
C00M C00D C00A 117.90(15) . . ?
C00M C00D C00G 121.46(15) . . ?
C006 C00E H00E 126.2 . . ?
C00I C00E C006 107.61(15) . . ?
C00I C00E H00E 126.2 . . ?
C00U C00F C00J 120.06(16) . . ?
C01C C00F C00J 121.99(16) . . ?
C01C C00F C00U 117.94(16) . . ?
C01B C00G C00D 120.65(15) . . ?
C01M C00G C00D 121.38(16) . . ?
C01M C00G C01B 117.97(16) . . ?
C00A C00H C00P 119.07(15) . . ?
C00A C00H C00X 119.32(15) . . ?
C00X C00H C00P 121.61(15) . . ?
C007 C00I H00I 126.5 . . ?
C00E C00I C007 106.98(15) . . ?
C00E C00I H00I 126.5 . . ?
C01S C00J C00F 121.42(17) . . ?
C01S C00J C01V 117.87(17) . . ?
C01V C00J C00F 120.71(16) . . ?
N004 C00K C00X 122.51(15) . . ?
N004 C00K C019 110.25(14) . . ?
C019 C00K C00X 126.95(15) . . ?
C006 C00L C008 125.40(15) . . ?
C006 C00L C00C 116.75(14) . . ?
C008 C00L C00C 117.85(15) . . ?
C009 C00M H00M 119.2 . . ?
C00D C00M C009 121.57(15) . . ?
C00D C00M H00M 119.2 . . ?
C01G C00N C009 120.58(16) . . ?
C01I C00N C009 120.89(15) . . ?
C01I C00N C01G 118.52(16) . . ?
C00C C00O C01U 121.83(15) . . ?
C00T C00O C00C 118.49(16) . . ?
C00T C00O C01U 119.67(16) . . ?
C014 C00P C00H 120.36(15) . . ?
C014 C00P C015 118.60(16) . . ?
C015 C00P C00H 121.04(15) . . ?
C00B C00Q C007 122.50(15) . . ?
C017 C00Q C007 117.99(15) . . ?
C017 C00Q C00B 119.50(15) . . ?
C00C C00R C01K 120.95(15) . . ?
C01A C00R C00C 118.75(16) . . ?
C01A C00R C01K 120.30(16) . . ?
C010 C00S H00S 119.9 . . ?
C012 C00S H00S 119.9 . . ?
C012 C00S C010 120.28(16) . . ?
C00O C00T H00T 118.9 . . ?
C011 C00T C00O 122.26(16) . . ?
C011 C00T H00T 118.9 . . ?
C00F C00U H00U 119.1 . . ?
C017 C00U C00F 121.84(16) . . ?
C017 C00U H00U 119.1 . . ?
C008 C00V H00V 126.3 . . ?
C019 C00V C008 107.39(15) . . ?
C019 C00V H00V 126.3 . . ?
C018 C00W C00B 120.74(15) . . ?
C018 C00W C01D 118.27(16) . . ?
C01D C00W C00B 120.92(16) . . ?
C009 C00X C00H 119.51(15) . . ?
C009 C00X C00K 120.84(15) . . ?
C00H C00X C00K 119.64(14) . . ?
C015 C00Y H00Y 119.9 . . ?
C01F C00Y H00Y 119.9 . . ?
C01F C00Y C015 120.30(17) . . ?
C01D C00Z H00Z 119.9 . . ?
C01E C00Z H00Z 119.9 . . ?
C01E C00Z C01D 120.24(17) . . ?
C00S C010 C017 120.43(15) . . ?
C013 C010 C00S 118.77(16) . . ?
C013 C010 C017 120.79(15) . . ?
C00T C011 C01A 118.06(16) . . ?
C00T C011 C01T 120.78(16) . . ?
C01A C011 C01T 121.16(16) . . ?
C00S C012 H012 119.8 . . ?
C01H C012 C00S 120.35(16) . . ?
C01H C012 H012 119.8 . . ?
C010 C013 H013 119.7 . . ?
C01J C013 C010 120.69(16) . . ?
C01J C013 H013 119.7 . . ?
C00P C014 H014 119.7 . . ?
C016 C014 C00P 120.56(17) . . ?
C016 C014 H014 119.7 . . ?
C00P C015 H015 119.7 . . ?
C00Y C015 C00P 120.56(17) . . ?
C00Y C015 H015 119.7 . . ?
C014 C016 H016 119.8 . . ?
C01F C016 C014 120.42(17) . . ?
C01F C016 H016 119.8 . . ?
C00Q C017 C010 121.30(15) . . ?
C00U C017 C00Q 119.65(16) . . ?
C00U C017 C010 119.05(15) . . ?
C00W C018 H018 119.7 . . ?
C01L C018 C00W 120.65(16) . . ?
C01L C018 H018 119.7 . . ?
C00K C019 H019 126.4 . . ?
C00V C019 C00K 107.19(15) . . ?
C00V C019 H019 126.4 . . ?
C00R C01A H01A 119.1 . . ?
C011 C01A C00R 121.80(16) . . ?
C011 C01A H01A 119.1 . . ?
C00G C01B H01B 119.7 . . ?
C01Q C01B C00G 120.61(17) . . ?
C01Q C01B H01B 119.7 . . ?
C00B C01C H01C 118.9 . . ?
C00F C01C C00B 122.11(16) . . ?
C00F C01C H01C 118.9 . . ?
C00W C01D H01D 119.6 . . ?
C00Z C01D C00W 120.79(17) . . ?
C00Z C01D H01D 119.6 . . ?
C00Z C01E H01E 120.3 . . ?
C01L C01E C00Z 119.47(17) . . ?
C01L C01E H01E 120.3 . . ?
C00Y C01F C016 119.55(17) . . ?
C00Y C01F H01F 120.2 . . ?
C016 C01F H01F 120.2 . . ?
C00N C01G H01G 119.7 . . ?
C01R C01G C00N 120.56(18) . . ?
C01R C01G H01G 119.7 . . ?
C012 C01H H01H 120.2 . . ?
C01J C01H C012 119.67(17) . . ?
C01J C01H H01H 120.2 . . ?
C00N C01I H01I 119.7 . . ?
C00N C01I C01N 120.66(18) . . ?
C01N C01I H01I 119.7 . . ?
C013 C01J H01J 119.9 . . ?
C01H C01J C013 120.23(17) . . ?
C01H C01J H01J 119.9 . . ?
C00R C01K H01K 109.5 . . ?
C00R C01K H01L 109.5 . . ?
C00R C01K H01M 109.5 . . ?
H01K C01K H01L 109.5 . . ?
H01K C01K H01M 109.5 . . ?
H01L C01K H01M 109.5 . . ?
C018 C01L H01N 119.7 . . ?
C01E C01L C018 120.58(18) . . ?
C01E C01L H01N 119.7 . . ?
C00G C01M H01O 119.4 . . ?
C022 C01M C00G 121.20(18) . . ?
C022 C01M H01O 119.4 . . ?
C01I C01N H01P 119.9 . . ?
C01P C01N C01I 120.25(18) . . ?
C01P C01N H01P 119.9 . . ?
C01V C01O H01Q 119.9 . . ?
C01V C01O C01X 120.17(19) . . ?
C01X C01O H01Q 119.9 . . ?
C01N C01P H01R 120.2 . . ?
C01N C01P C01R 119.50(18) . . ?
C01R C01P H01R 120.2 . . ?
C01B C01Q H01S 119.7 . . ?
C01W C01Q C01B 120.68(18) . . ?
C01W C01Q H01S 119.7 . . ?
C01G C01R H01T 119.7 . . ?
C01P C01R C01G 120.51(18) . . ?
C01P C01R H01T 119.7 . . ?
C00J C01S H01U 119.7 . . ?
C027 C01S C00J 120.6(2) . . ?
C027 C01S H01U 119.7 . . ?
C011 C01T H01V 109.5 . . ?
C011 C01T H01W 109.5 . . ?
C011 C01T H01X 109.5 . . ?
H01V C01T H01W 109.5 . . ?
H01V C01T H01X 109.5 . . ?
H01W C01T H01X 109.5 . . ?
C00O C01U H01Y 109.5 . . ?
C00O C01U H 109.5 . . ?
C00O C01U HA 109.5 . . ?
H01Y C01U H 109.5 . . ?
H01Y C01U HA 109.5 . . ?
H C01U HA 109.5 . . ?
C00J C01V H01Z 119.4 . . ?
C01O C01V C00J 121.18(18) . . ?
C01O C01V H01Z 119.4 . . ?
C01Q C01W H01 120.3 . . ?
C01Q C01W C022 119.41(17) . . ?
C022 C01W H01 120.3 . . ?
C01O C01X H0AA 120.4 . . ?
C027 C01X C01O 119.17(19) . . ?
C027 C01X H0AA 120.4 . . ?
C01Z C01Y H1AA 120.3 . . ?
C029 C01Y H1AA 120.3 . . ?
C029 C01Y C01Z 119.3(2) . . ?
C01Y C01Z H2AA 119.7 . . ?
C024 C01Z C01Y 120.5(2) . . ?
C024 C01Z H2AA 119.7 . . ?
C021 C020 H020 120.4 . . ?
C028 C020 H020 120.4 . . ?
C028 C020 C021 119.3(2) . . ?
C020 C021 H021 119.9 . . ?
C020 C021 C02A 120.3(2) . . ?
C02A C021 H021 119.9 . . ?
C01M C022 H022 119.9 . . ?
C01W C022 C01M 120.13(18) . . ?
C01W C022 H022 119.9 . . ?
C025 C023 H023 120.1 . . ?
C025 C023 C02A 119.8(2) . . ?
C02A C023 H023 120.1 . . ?
C01Z C024 H024 120.1 . . ?
C01Z C024 C026 119.9(2) . . ?
C026 C024 H024 120.1 . . ?
C023 C025 H025 119.9 . . ?
C023 C025 C028 120.2(2) . . ?
C028 C025 H025 119.9 . . ?
C024 C026 H026 120.1 . . ?
C024 C026 C02B 119.8(2) . . ?
C02B C026 H026 120.1 . . ?
C01S C027 H027 119.5 . . ?
C01X C027 C01S 121.0(2) . . ?
C01X C027 H027 119.5 . . ?
C020 C028 C025 120.3(2) . . ?
C020 C028 H028 119.9 . . ?
C025 C028 H028 119.9 . . ?
C01Y C029 H029 119.8 . . ?
C02B C029 C01Y 120.4(2) . . ?
C02B C029 H029 119.8 . . ?
C021 C02A H02A 119.9 . . ?
C023 C02A C021 120.1(2) . . ?
C023 C02A H02A 119.9 . . ?
C026 C02B H02B 120.0 . . ?
C029 C02B C026 120.0(2) . . ?
C029 C02B H02B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 N004 C008 C00L -11.5(2) . . . . ?
Cu01 N004 C008 C00V 173.42(11) . . . . ?
Cu01 N004 C00K C00X 13.0(2) . . . . ?
Cu01 N004 C00K C019 -172.73(12) . . . . ?
Cu01 N005 C006 C00E 174.45(11) . . . . ?
Cu01 N005 C006 C00L -10.0(2) . . . . ?
Cu01 N005 C007 C00I -173.80(12) . . . . ?
Cu01 N005 C007 C00Q 14.4(2) . . . . ?
O002 Cu01 N004 C008 -175.96(12) . . . . ?
O002 Cu01 N004 C00K -2.0(2) . . . . ?
O002 Cu01 N005 C006 -174.77(12) . . . . ?
O002 Cu01 N005 C007 0.41(16) . . . . ?
O003 Cu01 N004 C008 -172.91(12) . . . . ?
O003 Cu01 N004 C00K 1.04(16) . . . . ?
O003 Cu01 N005 C006 -178.59(12) . . . . ?
O003 Cu01 N005 C007 -3.4(2) . . . . ?
N004 Cu01 O002 O003 4.14(16) . . . . ?
N004 Cu01 O003 O002 -178.03(8) . . . . ?
N004 Cu01 N005 C006 4.45(14) . . . . ?
N004 Cu01 N005 C007 179.63(14) . . . . ?
N004 C008 C00L C006 6.5(3) . . . . ?
N004 C008 C00L C00C -173.69(15) . . . . ?
N004 C008 C00V C019 0.7(2) . . . . ?
N004 C00K C00X C009 -122.09(18) . . . . ?
N004 C00K C00X C00H 59.1(2) . . . . ?
N004 C00K C019 C00V -1.6(2) . . . . ?
N005 Cu01 O002 O003 -177.58(8) . . . . ?
N005 Cu01 O003 O002 5.16(16) . . . . ?
N005 Cu01 N004 C008 5.67(14) . . . . ?
N005 Cu01 N004 C00K 179.62(14) . . . . ?
N005 C006 C00E C00I 0.52(19) . . . . ?
N005 C006 C00L C008 5.0(3) . . . . ?
N005 C006 C00L C00C -174.87(15) . . . . ?
N005 C007 C00I C00E -1.7(2) . . . . ?
N005 C007 C00Q C00B -118.15(18) . . . . ?
N005 C007 C00Q C017 62.2(2) . . . . ?
C006 N005 C007 C00I 2.02(18) . . . . ?
C006 N005 C007 C00Q -169.73(15) . . . . ?
C006 C00E C00I C007 0.7(2) . . . . ?
C007 N005 C006 C00E -1.57(18) . . . . ?
C007 N005 C006 C00L 173.99(15) . . . . ?
C007 C00Q C017 C00U 179.02(15) . . . . ?
C007 C00Q C017 C010 -0.6(2) . . . . ?
C008 N004 C00K C00X -172.26(15) . . . . ?
C008 N004 C00K C019 2.03(19) . . . . ?
C008 C00V C019 C00K 0.6(2) . . . . ?
C009 C00N C01G C01R 179.02(16) . . . . ?
C009 C00N C01I C01N -179.00(17) . . . . ?
C00A C00D C00G C01B 26.1(2) . . . . ?
C00A C00D C00G C01M -153.23(17) . . . . ?
C00A C00D C00M C009 1.0(2) . . . . ?
C00A C00H C00P C014 54.1(2) . . . . ?
C00A C00H C00P C015 -126.17(18) . . . . ?
C00A C00H C00X C009 2.2(2) . . . . ?
C00A C00H C00X C00K -179.02(15) . . . . ?
C00B C00Q C017 C00U -0.6(2) . . . . ?
C00B C00Q C017 C010 179.73(15) . . . . ?
C00B C00W C018 C01L 176.99(16) . . . . ?
C00B C00W C01D C00Z -177.19(16) . . . . ?
C00C C00O C00T C011 -1.3(3) . . . . ?
C00C C00R C01A C011 -1.5(3) . . . . ?
C00D C00A C00H C00P 178.61(15) . . . . ?
C00D C00A C00H C00X -1.7(2) . . . . ?
C00D C00G C01B C01Q -179.93(17) . . . . ?
C00D C00G C01M C022 179.56(17) . . . . ?
C00E C006 C00L C008 179.64(17) . . . . ?
C00E C006 C00L C00C -0.2(3) . . . . ?
C00F C00J C01S C027 180.00(19) . . . . ?
C00F C00J C01V C01O 179.95(17) . . . . ?
C00F C00U C017 C00Q -0.6(2) . . . . ?
C00F C00U C017 C010 179.04(15) . . . . ?
C00G C00D C00M C009 -179.15(15) . . . . ?
C00G C01B C01Q C01W 0.5(3) . . . . ?
C00G C01M C022 C01W 0.2(3) . . . . ?
C00H C00A C00D C00G -179.72(15) . . . . ?
C00H C00A C00D C00M 0.2(2) . . . . ?
C00H C00P C014 C016 179.67(16) . . . . ?
C00H C00P C015 C00Y -179.12(16) . . . . ?
C00I C007 C00Q C00B 71.7(2) . . . . ?
C00I C007 C00Q C017 -107.9(2) . . . . ?
C00J C00F C00U C017 -178.49(15) . . . . ?
C00J C00F C01C C00B 179.54(15) . . . . ?
C00J C01S C027 C01X -0.4(3) . . . . ?
C00K N004 C008 C00L 173.47(16) . . . . ?
C00K N004 C008 C00V -1.65(18) . . . . ?
C00L C006 C00E C00I -174.82(17) . . . . ?
C00L C008 C00V C019 -174.20(17) . . . . ?
C00L C00C C00O C00T 176.78(15) . . . . ?
C00L C00C C00O C01U -2.8(2) . . . . ?
C00L C00C C00R C01A -175.45(15) . . . . ?
C00L C00C C00R C01K 4.7(2) . . . . ?
C00M C009 C00N C01G -123.64(18) . . . . ?
C00M C009 C00N C01I 55.2(2) . . . . ?
C00M C009 C00X C00H -1.1(2) . . . . ?
C00M C009 C00X C00K -179.89(15) . . . . ?
C00M C00D C00G C01B -153.74(17) . . . . ?
C00M C00D C00G C01M 26.9(2) . . . . ?
C00N C009 C00M C00D 177.72(15) . . . . ?
C00N C009 C00X C00H -179.27(15) . . . . ?
C00N C009 C00X C00K 1.9(2) . . . . ?
C00N C01G C01R C01P -0.4(3) . . . . ?
C00N C01I C01N C01P 0.3(3) . . . . ?
C00O C00C C00L C006 -97.21(19) . . . . ?
C00O C00C C00L C008 82.9(2) . . . . ?
C00O C00C C00R C01A 2.5(2) . . . . ?
C00O C00C C00R C01K -177.37(16) . . . . ?
C00O C00T C011 C01A 2.3(3) . . . . ?
C00O C00T C011 C01T -178.25(16) . . . . ?
C00P C00H C00X C009 -178.19(15) . . . . ?
C00P C00H C00X C00K 0.6(2) . . . . ?
C00P C014 C016 C01F -0.3(3) . . . . ?
C00Q C007 C00I C00E 169.36(16) . . . . ?
C00Q C00B C00W C018 50.4(2) . . . . ?
C00Q C00B C00W C01D -132.70(17) . . . . ?
C00Q C00B C01C C00F -1.5(2) . . . . ?
C00R C00C C00L C006 80.8(2) . . . . ?
C00R C00C C00L C008 -99.10(19) . . . . ?
C00R C00C C00O C00T -1.2(2) . . . . ?
C00R C00C C00O C01U 179.25(16) . . . . ?
C00S C010 C013 C01J 0.6(3) . . . . ?
C00S C010 C017 C00Q -113.40(18) . . . . ?
C00S C010 C017 C00U 66.9(2) . . . . ?
C00S C012 C01H C01J 0.3(3) . . . . ?
C00T C011 C01A C00R -0.8(3) . . . . ?
C00U C00F C00J C01S -144.64(18) . . . . ?
C00U C00F C00J C01V 35.2(2) . . . . ?
C00U C00F C01C C00B 0.3(2) . . . . ?
C00V C008 C00L C006 -179.42(17) . . . . ?
C00V C008 C00L C00C 0.4(3) . . . . ?
C00W C00B C00Q C007 5.1(2) . . . . ?
C00W C00B C00Q C017 -175.32(15) . . . . ?
C00W C00B C01C C00F 175.55(15) . . . . ?
C00W C018 C01L C01E -0.2(3) . . . . ?
C00X C009 C00M C00D -0.5(3) . . . . ?
C00X C009 C00N C01G 54.6(2) . . . . ?
C00X C009 C00N C01I -126.55(18) . . . . ?
C00X C00H C00P C014 -125.60(18) . . . . ?
C00X C00H C00P C015 54.2(2) . . . . ?
C00X C00K C019 C00V 172.33(16) . . . . ?
C00Z C01E C01L C018 0.6(3) . . . . ?
C010 C00S C012 C01H 0.4(3) . . . . ?
C010 C013 C01J C01H 0.1(3) . . . . ?
C012 C00S C010 C013 -0.8(3) . . . . ?
C012 C00S C010 C017 179.99(16) . . . . ?
C012 C01H C01J C013 -0.5(3) . . . . ?
C013 C010 C017 C00Q 67.4(2) . . . . ?
C013 C010 C017 C00U -112.26(19) . . . . ?
C014 C00P C015 C00Y 0.7(2) . . . . ?
C014 C016 C01F C00Y 0.2(3) . . . . ?
C015 C00P C014 C016 -0.1(3) . . . . ?
C015 C00Y C01F C016 0.3(3) . . . . ?
C017 C010 C013 C01J 179.79(16) . . . . ?
C018 C00W C01D C00Z -0.2(2) . . . . ?
C019 C00K C00X C009 64.6(2) . . . . ?
C019 C00K C00X C00H -114.2(2) . . . . ?
C01B C00G C01M C022 0.2(3) . . . . ?
C01B C01Q C01W C022 -0.1(3) . . . . ?
C01C C00B C00Q C007 -177.99(15) . . . . ?
C01C C00B C00Q C017 1.6(2) . . . . ?
C01C C00B C00W C018 -126.58(17) . . . . ?
C01C C00B C00W C01D 50.4(2) . . . . ?
C01C C00F C00J C01S 36.1(3) . . . . ?
C01C C00F C00J C01V -144.03(18) . . . . ?
C01C C00F C00U C017 0.8(2) . . . . ?
C01D C00W C018 C01L 0.0(2) . . . . ?
C01D C00Z C01E C01L -0.8(3) . . . . ?
C01E C00Z C01D C00W 0.6(3) . . . . ?
C01F C00Y C015 C00P -0.8(3) . . . . ?
C01G C00N C01I C01N -0.1(3) . . . . ?
C01I C00N C01G C01R 0.1(3) . . . . ?
C01I C01N C01P C01R -0.6(3) . . . . ?
C01K C00R C01A C011 178.39(16) . . . . ?
C01M C00G C01B C01Q -0.5(3) . . . . ?
C01N C01P C01R C01G 0.6(3) . . . . ?
C01O C01X C027 C01S 0.7(3) . . . . ?
C01Q C01W C022 C01M -0.3(3) . . . . ?
C01S C00J C01V C01O -0.2(3) . . . . ?
C01T C011 C01A C00R 179.67(16) . . . . ?
C01U C00O C00T C011 178.33(17) . . . . ?
C01V C00J C01S C027 0.1(3) . . . . ?
C01V C01O C01X C027 -0.7(3) . . . . ?
C01X C01O C01V C00J 0.5(3) . . . . ?
C01Y C01Z C024 C026 -0.7(3) . . . . ?
C01Y C029 C02B C026 -0.1(4) . . . . ?
C01Z C01Y C029 C02B -1.0(3) . . . . ?
C01Z C024 C026 C02B -0.4(3) . . . . ?
C020 C021 C02A C023 -0.5(3) . . . . ?
C021 C020 C028 C025 -0.6(3) . . . . ?
C023 C025 C028 C020 -0.3(3) . . . . ?
C024 C026 C02B C029 0.8(3) . . . . ?
C025 C023 C02A C021 -0.4(3) . . . . ?
C028 C020 C021 C02A 1.0(3) . . . . ?
C029 C01Y C01Z C024 1.4(3) . . . . ?
C02A C023 C025 C028 0.8(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LCuO_DMPO
_database_code_depnum_ccdc_archive 'CCDC 1557371'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H59 Cu N3 O2'
_chemical_formula_weight         1061.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.4795(12)
_cell_length_b                   17.6321(10)
_cell_length_c                   15.3822(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.214(4)
_cell_angle_gamma                90
_cell_volume                     5510.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7017
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      66.6

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             2228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.952
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\ms microfocus tube'
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33275
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.319
_diffrn_reflns_theta_max         66.769
_diffrn_reflns_theta_full        66.769
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             4751
_reflns_number_gt                3527
_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       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHLEXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHLEXTL (Sheldrick, 2015)'
_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)+(0.0839P)²+5.7631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4751
_refine_ls_number_parameters     445
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_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
O1 O 0.4504(6) 0.1302(5) 0.2482(7) 0.034(3) Uani 0.338(3) 1 d D U P A -1
O2 O 0.5789(7) 0.1460(6) 0.245(5) 0.039(3) Uani 0.338(3) 1 d D U P A -1
N1 N 0.4914(10) 0.0698(8) 0.247(4) 0.040(3) Uani 0.338(3) 1 d D U P A -1
C2 C 0.5547(7) 0.0788(7) 0.2439(16) 0.041(3) Uani 0.338(3) 1 d D U P A -1
C3 C 0.5895(5) 0.0049(6) 0.2471(7) 0.047(3) Uani 0.338(3) 1 d D U P A -1
H3A H 0.6126 -0.0056 0.3063 0.057 Uiso 0.338(3) 1 calc R U P A -1
H3B H 0.6214 0.0026 0.2038 0.057 Uiso 0.338(3) 1 calc R U P A -1
C4 C 0.5318(5) -0.0496(6) 0.2234(7) 0.0518(19) Uani 0.338(3) 1 d D U P A -1
H4A H 0.5275 -0.0621 0.1602 0.062 Uiso 0.338(3) 1 calc R U P A -1
H4B H 0.5392 -0.0972 0.2572 0.062 Uiso 0.338(3) 1 calc R U P A -1
C5 C 0.4694(5) -0.0105(9) 0.2453(7) 0.0456(14) Uani 0.338(3) 1 d D U P A -1
C6 C 0.4553(5) -0.0290(5) 0.3363(7) 0.057(2) Uani 0.338(3) 1 d D U P A -1
H6A H 0.4960 -0.0257 0.3769 0.085 Uiso 0.338(3) 1 calc R U P A -1
H6B H 0.4374 -0.0804 0.3374 0.085 Uiso 0.338(3) 1 calc R U P A -1
H6C H 0.4231 0.0073 0.3540 0.085 Uiso 0.338(3) 1 calc R U P A -1
C7 C 0.4096(5) -0.0238(5) 0.1785(7) 0.053(2) Uani 0.338(3) 1 d D U P A -1
H7A H 0.3718 0.0033 0.1965 0.079 Uiso 0.338(3) 1 calc R U P A -1
H7B H 0.3999 -0.0782 0.1747 0.079 Uiso 0.338(3) 1 calc R U P A -1
H7C H 0.4185 -0.0052 0.1211 0.079 Uiso 0.338(3) 1 calc R U P A -1
O1A O 0.4515(12) 0.1304(9) 0.2257(19) 0.034(3) Uani 0.162(3) 1 d D . P A -2
O2A O 0.5796(15) 0.1460(13) 0.252(10) 0.039(3) Uani 0.162(3) 1 d D . P A -2
N1A N 0.4927(18) 0.0702(16) 0.236(4) 0.040(3) Uani 0.162(3) 1 d D . P A -2
C2A C 0.5561(15) 0.0794(14) 0.259(4) 0.041(3) Uani 0.162(3) 1 d D . P A -2
C3A C 0.5899(11) 0.0061(13) 0.278(2) 0.047(3) Uani 0.162(3) 1 d D . P A -2
H3AA H 0.6212 0.0088 0.3328 0.057 Uiso 0.162(3) 1 calc R U P A -2
H3AB H 0.6137 -0.0106 0.2294 0.057 Uiso 0.162(3) 1 calc R U P A -2
C4A C 0.5316(9) -0.0460(11) 0.2890(17) 0.0518(19) Uani 0.162(3) 1 d D . P A -2
H4AA H 0.5364 -0.0945 0.2579 0.062 Uiso 0.162(3) 1 calc R U P A -2
H4AB H 0.5304 -0.0572 0.3518 0.062 Uiso 0.162(3) 1 calc R U P A -2
C5A C 0.4685(9) -0.0071(18) 0.2515(13) 0.0456(14) Uani 0.162(3) 1 d D . P A -2
C6A C 0.4127(11) -0.0107(11) 0.3055(16) 0.057(2) Uani 0.162(3) 1 d D . P A -2
H6AA H 0.4271 0.0092 0.3643 0.085 Uiso 0.162(3) 1 calc R U P A -2
H6AB H 0.3985 -0.0635 0.3100 0.085 Uiso 0.162(3) 1 calc R U P A -2
H6AC H 0.3758 0.0198 0.2777 0.085 Uiso 0.162(3) 1 calc R U P A -2
C7A C 0.4520(11) -0.0380(10) 0.1603(14) 0.053(2) Uani 0.162(3) 1 d D . P A -2
H7AA H 0.4204 -0.0043 0.1264 0.079 Uiso 0.162(3) 1 calc R U P A -2
H7AB H 0.4328 -0.0887 0.1631 0.079 Uiso 0.162(3) 1 calc R U P A -2
H7AC H 0.4922 -0.0411 0.1319 0.079 Uiso 0.162(3) 1 calc R U P A -2
Cu1 Cu 0.5000 0.21964(3) 0.2500 0.0467(2) Uani 1 2 d DS T P . .
N3 N 0.55842(10) 0.29443(12) 0.31044(14) 0.0394(5) Uani 1 1 d . . . . .
C11 C 0.5000 0.4089(2) 0.2500 0.0373(7) Uani 1 2 d S T P . .
C12 C 0.55125(12) 0.37254(14) 0.30204(17) 0.0388(6) Uani 1 1 d . . . . .
C13 C 0.60402(13) 0.40888(17) 0.35566(19) 0.0465(6) Uani 1 1 d . . . . .
H13 H 0.6109 0.4619 0.3627 0.056 Uiso 1 1 calc R U . . .
C14 C 0.64251(14) 0.35244(18) 0.39472(19) 0.0504(7) Uani 1 1 d . . . . .
H14 H 0.6820 0.3587 0.4336 0.060 Uiso 1 1 calc R U . . .
C15 C 0.61285(13) 0.28267(16) 0.36666(17) 0.0430(6) Uani 1 1 d . . . . .
C20 C 0.5000 0.4939(2) 0.2500 0.0410(8) Uani 1 2 d S T P . .
C21 C 0.46133(15) 0.53331(16) 0.3034(2) 0.0505(7) Uani 1 1 d . . . . .
C22 C 0.46157(17) 0.61231(17) 0.3016(2) 0.0587(8) Uani 1 1 d . . . . .
H22 H 0.4345 0.6393 0.3368 0.070 Uiso 1 1 calc R U . . .
C23 C 0.5000 0.6524(2) 0.2500 0.0596(11) Uani 1 2 d S T P . .
C26 C 0.41955(19) 0.49190(19) 0.3627(2) 0.0663(9) Uani 1 1 d . . . . .
H26A H 0.3829 0.4667 0.3270 0.099 Uiso 1 1 calc R U . . .
H26B H 0.4023 0.5283 0.4022 0.099 Uiso 1 1 calc R U . . .
H26C H 0.4465 0.4539 0.3972 0.099 Uiso 1 1 calc R U . . .
C27 C 0.5000 0.7383(3) 0.2500 0.0813(16) Uani 1 2 d S T P . .
H27A H 0.4620 0.7568 0.2107 0.122 Uiso 0.5 1 calc R U P B -1
H27B H 0.5406 0.7568 0.2298 0.122 Uiso 0.5 1 calc R U P B -1
H27C H 0.4974 0.7568 0.3095 0.122 Uiso 0.5 1 calc R U P B -1
C29 C 0.63787(13) 0.20809(16) 0.40092(17) 0.0456(6) Uani 1 1 d . . . . .
C30 C 0.70069(14) 0.18478(18) 0.38221(18) 0.0490(7) Uani 1 1 d . . . . .
C31 C 0.72846(14) 0.11972(17) 0.42257(18) 0.0479(7) Uani 1 1 d . . . . .
H31 H 0.7704 0.1036 0.4096 0.057 Uiso 1 1 calc R U . . .
C32 C 0.69700(14) 0.07761(16) 0.48099(18) 0.0464(6) Uani 1 1 d . . . . .
C33 C 0.63390(14) 0.10009(16) 0.49599(18) 0.0471(6) Uani 1 1 d . . . . .
H33 H 0.6109 0.0707 0.5340 0.056 Uiso 1 1 calc R U . . .
C34 C 0.60389(13) 0.16451(17) 0.45668(18) 0.0462(6) Uani 1 1 d . . . . .
C35 C 0.73651(16) 0.22862(19) 0.32107(19) 0.0539(7) Uani 0.420(10) 1 d . . P C
1
C36 C 0.6967(8) 0.2330(10) 0.2333(13) 0.0485(18) Uani 0.420(10) 1 d . . P C 1
H36 H 0.6548 0.2100 0.2188 0.058 Uiso 0.420(10) 1 calc R U P C 1
C37 C 0.7285(7) 0.2743(8) 0.1764(10) 0.052(2) Uani 0.420(10) 1 d . . P C 1
H37 H 0.7073 0.2815 0.1184 0.063 Uiso 0.420(10) 1 calc R U P C 1
C38 C 0.7897(8) 0.3061(9) 0.1989(10) 0.0540(18) Uani 0.420(10) 1 d . . P C 1
H38 H 0.8094 0.3366 0.1585 0.065 Uiso 0.420(10) 1 calc R U P C 1
C39 C 0.8221(10) 0.2923(15) 0.2829(18) 0.057(2) Uani 0.420(10) 1 d . . P C 1
H39 H 0.8654 0.3105 0.3002 0.068 Uiso 0.420(10) 1 calc R U P C 1
C40 C 0.7891(8) 0.2513(15) 0.3398(16) 0.0453(18) Uani 0.420(10) 1 d . . P C 1
H40 H 0.8106 0.2413 0.3970 0.054 Uiso 0.420(10) 1 calc R U P C 1
C35A C 0.73651(16) 0.22862(19) 0.32107(19) 0.0539(7) Uani 0.580(10) 1 d . . P C
2
C36A C 0.7149(5) 0.2526(7) 0.2384(8) 0.0485(18) Uani 0.580(10) 1 d . . P C 2
H36A H 0.6712 0.2391 0.2156 0.058 Uiso 0.580(10) 1 calc R U P C 2
C37A C 0.7504(5) 0.2951(6) 0.1832(6) 0.052(2) Uani 0.580(10) 1 d . . P C 2
H37A H 0.7316 0.3072 0.1253 0.063 Uiso 0.580(10) 1 calc R U P C 2
C38A C 0.8133(5) 0.3193(5) 0.2148(7) 0.0540(18) Uani 0.580(10) 1 d . . P C 2
H38A H 0.8380 0.3481 0.1782 0.065 Uiso 0.580(10) 1 calc R U P C 2
C39A C 0.8400(7) 0.3019(10) 0.2983(12) 0.057(2) Uani 0.580(10) 1 d . . P C 2
H39A H 0.8826 0.3205 0.3195 0.068 Uiso 0.580(10) 1 calc R U P C 2
C40A C 0.8065(6) 0.2577(10) 0.3531(10) 0.0453(18) Uani 0.580(10) 1 d . . P C 2
H40A H 0.8267 0.2454 0.4104 0.054 Uiso 0.580(10) 1 calc R U P C 2
C41 C 0.73064(14) 0.01252(16) 0.5290(2) 0.0492(7) Uani 1 1 d . . . . .
C42 C 0.76794(15) -0.03857(18) 0.4867(2) 0.0605(8) Uani 1 1 d . . . . .
H42 H 0.7699 -0.0340 0.4256 0.073 Uiso 1 1 calc R U . . .
C43 C 0.80228(17) -0.0962(2) 0.5342(3) 0.0708(10) Uani 1 1 d . . . . .
H43 H 0.8279 -0.1304 0.5049 0.085 Uiso 1 1 calc R U . . .
C44 C 0.79999(17) -0.10471(19) 0.6222(3) 0.0699(10) Uani 1 1 d . . . . .
H44 H 0.8236 -0.1445 0.6537 0.084 Uiso 1 1 calc R U . . .
C45 C 0.76283(17) -0.05463(19) 0.6645(3) 0.0647(9) Uani 1 1 d . . . . .
H45 H 0.7604 -0.0602 0.7254 0.078 Uiso 1 1 calc R U . . .
C46 C 0.72903(15) 0.00372(18) 0.6181(2) 0.0552(7) Uani 1 1 d . . . . .
H46 H 0.7043 0.0384 0.6481 0.066 Uiso 1 1 calc R U . . .
C47 C 0.53570(14) 0.18448(18) 0.47554(18) 0.0489(7) Uani 1 1 d . . . . .
C48 C 0.48699(15) 0.12948(19) 0.4677(2) 0.0543(7) Uani 1 1 d . . . . .
H48 H 0.4974 0.0794 0.4515 0.065 Uiso 1 1 calc R U . . .
C49 C 0.42293(16) 0.1464(2) 0.4834(2) 0.0622(8) Uani 1 1 d . . . . .
H49 H 0.3901 0.1081 0.4771 0.075 Uiso 1 1 calc R U . . .
C50 C 0.40735(17) 0.2187(2) 0.5078(2) 0.0646(9) Uani 1 1 d . . . . .
H50 H 0.3638 0.2305 0.5183 0.078 Uiso 1 1 calc R U . . .
C51 C 0.45581(17) 0.2741(2) 0.5169(2) 0.0637(9) Uani 1 1 d . . . . .
H51 H 0.4453 0.3239 0.5345 0.076 Uiso 1 1 calc R U . . .
C52 C 0.51971(16) 0.25762(19) 0.5006(2) 0.0563(7) Uani 1 1 d . . . . .
H52 H 0.5524 0.2961 0.5065 0.068 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
O1 N1 1.357(14) . ?
O1 Cu1 1.873(6) . ?
O2 C2 1.283(11) . ?
O2 Cu1 2.081(6) . ?
N1 C2 1.31(2) . ?
N1 C5 1.486(12) . ?
C2 C3 1.483(12) . ?
C3 C4 1.531(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.525(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.500(12) . ?
C5 C7 1.514(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O1A N1A 1.353(19) . ?
O1A Cu1 1.873(9) . ?
O2A C2A 1.278(16) . ?
O2A Cu1 2.081(9) . ?
N1A C2A 1.31(3) . ?
N1A C5A 1.481(17) . ?
C2A C3A 1.480(16) . ?
C3A C4A 1.533(18) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.511(17) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.497(15) . ?
C5A C7A 1.503(16) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
Cu1 N3 1.938(2) . ?
Cu1 N3 1.938(2) 2_655 ?
N3 C15 1.338(3) . ?
N3 C12 1.389(3) . ?
C11 C12 1.394(3) 2_655 ?
C11 C12 1.394(3) . ?
C11 C20 1.499(5) . ?
C12 C13 1.426(3) . ?
C13 C14 1.361(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(4) . ?
C14 H14 0.9500 . ?
C15 C29 1.484(4) . ?
C20 C21 1.396(3) . ?
C20 C21 1.396(3) 2_655 ?
C21 C22 1.393(4) . ?
C21 C26 1.514(4) . ?
C22 C23 1.380(4) . ?
C22 H22 0.9500 . ?
C23 C22 1.380(4) 2_655 ?
C23 C27 1.515(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C34 1.400(4) . ?
C29 C30 1.414(4) . ?
C30 C31 1.391(4) . ?
C30 C35A 1.481(5) . ?
C30 C35 1.481(5) . ?
C31 C32 1.385(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.398(4) . ?
C32 C41 1.487(4) . ?
C33 C34 1.393(4) . ?
C33 H33 0.9500 . ?
C34 C47 1.503(4) . ?
C35 C40 1.151(16) . ?
C35 C36 1.489(18) . ?
C36 C37 1.36(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.40(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.38(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C35A C36A 1.361(13) . ?
C35A C40A 1.543(10) . ?
C36A C37A 1.402(13) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.386(8) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.37(2) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.39(3) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C41 C46 1.383(5) . ?
C41 C42 1.394(4) . ?
C42 C43 1.389(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.369(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.386(4) . ?
C47 C52 1.397(4) . ?
C48 C49 1.395(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 O1 Cu1 109.0(11) . . ?
C2 O2 Cu1 106.1(9) . . ?
C2 N1 O1 121.3(13) . . ?
C2 N1 C5 114.3(13) . . ?
O1 N1 C5 124.3(16) . . ?
O2 C2 N1 119.4(14) . . ?
O2 C2 C3 129.0(10) . . ?
N1 C2 C3 111.4(8) . . ?
C2 C3 C4 101.0(7) . . ?
C2 C3 H3A 111.6 . . ?
C4 C3 H3A 111.6 . . ?
C2 C3 H3B 111.6 . . ?
C4 C3 H3B 111.6 . . ?
H3A C3 H3B 109.4 . . ?
C5 C4 C3 107.9(7) . . ?
C5 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N1 C5 C6 106(2) . . ?
N1 C5 C7 112.3(17) . . ?
C6 C5 C7 111.4(9) . . ?
N1 C5 C4 100.1(12) . . ?
C6 C5 C4 111.9(11) . . ?
C7 C5 C4 114.1(9) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1A O1A Cu1 109(2) . . ?
C2A O2A Cu1 105.8(19) . . ?
C2A N1A O1A 121(3) . . ?
C2A N1A C5A 114(2) . . ?
O1A N1A C5A 122(3) . . ?
O2A C2A N1A 118(3) . . ?
O2A C2A C3A 130(2) . . ?
N1A C2A C3A 111.7(15) . . ?
C2A C3A C4A 101.2(14) . . ?
C2A C3A H3AA 111.5 . . ?
C4A C3A H3AA 111.5 . . ?
C2A C3A H3AB 111.5 . . ?
C4A C3A H3AB 111.5 . . ?
H3AA C3A H3AB 109.4 . . ?
C5A C4A C3A 109.2(13) . . ?
C5A C4A H4AA 109.8 . . ?
C3A C4A H4AA 109.8 . . ?
C5A C4A H4AB 109.8 . . ?
C3A C4A H4AB 109.8 . . ?
H4AA C4A H4AB 108.3 . . ?
N1A C5A C6A 115(3) . . ?
N1A C5A C7A 103(3) . . ?
C6A C5A C7A 113.9(18) . . ?
N1A C5A C4A 101.1(15) . . ?
C6A C5A C4A 116.4(19) . . ?
C7A C5A C4A 106(2) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O1A Cu1 N3 161.3(9) . . ?
O1 Cu1 N3 151.7(3) . . ?
O1A Cu1 N3 101.3(8) . 2_655 ?
O1 Cu1 N3 105.4(4) . 2_655 ?
N3 Cu1 N3 94.23(12) . 2_655 ?
O1 Cu1 O2 84.0(6) . . ?
N3 Cu1 O2 90.3(11) . . ?
N3 Cu1 O2 147.5(18) 2_655 . ?
O1A Cu1 O2A 82.8(16) . . ?
N3 Cu1 O2A 89(2) . . ?
N3 Cu1 O2A 150(4) 2_655 . ?
C15 N3 C12 106.5(2) . . ?
C15 N3 Cu1 128.21(18) . . ?
C12 N3 Cu1 125.33(16) . . ?
C12 C11 C12 125.2(3) 2_655 . ?
C12 C11 C20 117.38(17) 2_655 . ?
C12 C11 C20 117.38(17) . . ?
N3 C12 C11 124.9(2) . . ?
N3 C12 C13 109.1(2) . . ?
C11 C12 C13 125.9(3) . . ?
C14 C13 C12 106.4(2) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
C13 C14 C15 107.3(2) . . ?
C13 C14 H14 126.3 . . ?
C15 C14 H14 126.3 . . ?
N3 C15 C14 110.7(2) . . ?
N3 C15 C29 126.1(2) . . ?
C14 C15 C29 123.1(2) . . ?
C21 C20 C21 120.3(3) . 2_655 ?
C21 C20 C11 119.86(17) . . ?
C21 C20 C11 119.86(17) 2_655 . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 C26 119.9(3) . . ?
C20 C21 C26 121.3(3) . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C22 118.4(4) 2_655 . ?
C22 C23 C27 120.79(19) 2_655 . ?
C22 C23 C27 120.79(19) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C29 C30 120.0(3) . . ?
C34 C29 C15 121.9(3) . . ?
C30 C29 C15 117.9(3) . . ?
C31 C30 C29 118.7(3) . . ?
C31 C30 C35A 120.4(3) . . ?
C29 C30 C35A 120.9(3) . . ?
C31 C30 C35 120.4(3) . . ?
C29 C30 C35 120.9(3) . . ?
C32 C31 C30 122.3(3) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C33 118.0(3) . . ?
C31 C32 C41 120.8(3) . . ?
C33 C32 C41 121.1(3) . . ?
C34 C33 C32 121.7(3) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C29 119.2(3) . . ?
C33 C34 C47 118.5(3) . . ?
C29 C34 C47 122.3(3) . . ?
C40 C35 C30 123.0(14) . . ?
C40 C35 C36 126.7(15) . . ?
C30 C35 C36 110.2(6) . . ?
C37 C36 C35 111.0(9) . . ?
C37 C36 H36 124.5 . . ?
C35 C36 H36 124.5 . . ?
C36 C37 C38 123.2(14) . . ?
C36 C37 H37 118.4 . . ?
C38 C37 H37 118.4 . . ?
C37 C38 C39 118.3(17) . . ?
C37 C38 H38 120.9 . . ?
C39 C38 H38 120.9 . . ?
C40 C39 C38 117.7(13) . . ?
C40 C39 H39 121.1 . . ?
C38 C39 H39 121.1 . . ?
C35 C40 C39 122.8(19) . . ?
C35 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C36A C35A C30 128.8(5) . . ?
C36A C35A C40A 112.0(8) . . ?
C30 C35A C40A 119.0(7) . . ?
C35A C36A C37A 126.8(6) . . ?
C35A C36A H36A 116.6 . . ?
C37A C36A H36A 116.6 . . ?
C38A C37A C36A 118.8(9) . . ?
C38A C37A H37A 120.6 . . ?
C36A C37A H37A 120.6 . . ?
C39A C38A C37A 120.3(10) . . ?
C39A C38A H38A 119.8 . . ?
C37A C38A H38A 119.8 . . ?
C38A C39A C40A 121.7(7) . . ?
C38A C39A H39A 119.1 . . ?
C40A C39A H39A 119.1 . . ?
C39A C40A C35A 120.1(11) . . ?
C39A C40A H40A 119.9 . . ?
C35A C40A H40A 119.9 . . ?
C46 C41 C42 118.2(3) . . ?
C46 C41 C32 120.8(3) . . ?
C42 C41 C32 120.9(3) . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 119.0(3) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 121.3(3) . . ?
C41 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C48 C47 C52 118.6(3) . . ?
C48 C47 C34 119.7(3) . . ?
C52 C47 C34 121.7(3) . . ?
C47 C48 C49 121.2(3) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 119.5(3) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 120.7(3) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C47 120.0(3) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 N1 C2 -3(5) . . . . ?
Cu1 O1 N1 C5 -180(3) . . . . ?
Cu1 O2 C2 N1 -2(5) . . . . ?
Cu1 O2 C2 C3 -175(2) . . . . ?
O1 N1 C2 O2 3(6) . . . . ?
C5 N1 C2 O2 -180(4) . . . . ?
O1 N1 C2 C3 178(3) . . . . ?
C5 N1 C2 C3 -5(5) . . . . ?
O2 C2 C3 C4 -169(4) . . . . ?
N1 C2 C3 C4 18(3) . . . . ?
C2 C3 C4 C5 -23.1(14) . . . . ?
C2 N1 C5 C6 107(4) . . . . ?
O1 N1 C5 C6 -76(4) . . . . ?
C2 N1 C5 C7 -131(3) . . . . ?
O1 N1 C5 C7 46(5) . . . . ?
C2 N1 C5 C4 -10(4) . . . . ?
O1 N1 C5 C4 167(4) . . . . ?
C3 C4 C5 N1 20(2) . . . . ?
C3 C4 C5 C6 -92.1(12) . . . . ?
C3 C4 C5 C7 140.2(10) . . . . ?
Cu1 O1A N1A C2A 0(7) . . . . ?
Cu1 O1A N1A C5A 158(4) . . . . ?
Cu1 O2A C2A N1A 20(9) . . . . ?
Cu1 O2A C2A C3A -168(5) . . . . ?
O1A N1A C2A O2A -15(9) . . . . ?
C5A N1A C2A O2A -175(7) . . . . ?
O1A N1A C2A C3A 172(4) . . . . ?
C5A N1A C2A C3A 11(8) . . . . ?
O2A C2A C3A C4A 172(8) . . . . ?
N1A C2A C3A C4A -16(6) . . . . ?
C2A C3A C4A C5A 15(3) . . . . ?
C2A N1A C5A C6A 126(5) . . . . ?
O1A N1A C5A C6A -34(6) . . . . ?
C2A N1A C5A C7A -110(6) . . . . ?
O1A N1A C5A C7A 90(5) . . . . ?
C2A N1A C5A C4A -1(6) . . . . ?
O1A N1A C5A C4A -161(4) . . . . ?
C3A C4A C5A N1A -10(4) . . . . ?
C3A C4A C5A C6A -135(2) . . . . ?
C3A C4A C5A C7A 97(3) . . . . ?
N1A O1A Cu1 N3 -56(4) . . . . ?
N1A O1A Cu1 N3 159(3) . . . 2_655 ?
N1A O1A Cu1 O2A 9(5) . . . . ?
N1 O1 Cu1 N3 -78(2) . . . . ?
N1 O1 Cu1 N3 150(2) . . . 2_655 ?
N1 O1 Cu1 O2 2(3) . . . . ?
C15 N3 C12 C11 -179.2(2) . . . . ?
Cu1 N3 C12 C11 1.4(4) . . . . ?
C15 N3 C12 C13 0.1(3) . . . . ?
Cu1 N3 C12 C13 -179.28(18) . . . . ?
C12 C11 C12 N3 -0.74(19) 2_655 . . . ?
C20 C11 C12 N3 179.27(19) . . . . ?
C12 C11 C12 C13 -180.0(3) 2_655 . . . ?
C20 C11 C12 C13 0.0(3) . . . . ?
N3 C12 C13 C14 0.7(3) . . . . ?
C11 C12 C13 C14 180.0(2) . . . . ?
C12 C13 C14 C15 -1.2(3) . . . . ?
C12 N3 C15 C14 -0.9(3) . . . . ?
Cu1 N3 C15 C14 178.52(19) . . . . ?
C12 N3 C15 C29 175.4(3) . . . . ?
Cu1 N3 C15 C29 -5.2(4) . . . . ?
C13 C14 C15 N3 1.3(4) . . . . ?
C13 C14 C15 C29 -175.1(3) . . . . ?
C12 C11 C20 C21 82.25(19) 2_655 . . . ?
C12 C11 C20 C21 -97.76(19) . . . . ?
C12 C11 C20 C21 -97.76(19) 2_655 . . 2_655 ?
C12 C11 C20 C21 82.24(19) . . . 2_655 ?
C21 C20 C21 C22 0.7(2) 2_655 . . . ?
C11 C20 C21 C22 -179.3(2) . . . . ?
C21 C20 C21 C26 -179.3(3) 2_655 . . . ?
C11 C20 C21 C26 0.7(3) . . . . ?
C20 C21 C22 C23 -1.5(5) . . . . ?
C26 C21 C22 C23 178.6(3) . . . . ?
C21 C22 C23 C22 0.7(2) . . . 2_655 ?
C21 C22 C23 C27 -179.3(2) . . . . ?
N3 C15 C29 C34 -67.0(4) . . . . ?
C14 C15 C29 C34 108.8(3) . . . . ?
N3 C15 C29 C30 118.7(3) . . . . ?
C14 C15 C29 C30 -65.5(4) . . . . ?
C34 C29 C30 C31 -2.2(4) . . . . ?
C15 C29 C30 C31 172.2(2) . . . . ?
C34 C29 C30 C35A 177.9(3) . . . . ?
C15 C29 C30 C35A -7.7(4) . . . . ?
C34 C29 C30 C35 177.9(3) . . . . ?
C15 C29 C30 C35 -7.7(4) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C35A C30 C31 C32 179.2(3) . . . . ?
C35 C30 C31 C32 179.2(3) . . . . ?
C30 C31 C32 C33 3.0(4) . . . . ?
C30 C31 C32 C41 -174.4(3) . . . . ?
C31 C32 C33 C34 -2.6(4) . . . . ?
C41 C32 C33 C34 174.8(2) . . . . ?
C32 C33 C34 C29 -0.2(4) . . . . ?
C32 C33 C34 C47 179.5(2) . . . . ?
C30 C29 C34 C33 2.6(4) . . . . ?
C15 C29 C34 C33 -171.5(2) . . . . ?
C30 C29 C34 C47 -177.0(2) . . . . ?
C15 C29 C34 C47 8.8(4) . . . . ?
C31 C30 C35 C40 -54.7(16) . . . . ?
C29 C30 C35 C40 125.2(16) . . . . ?
C31 C30 C35 C36 121.2(8) . . . . ?
C29 C30 C35 C36 -59.0(9) . . . . ?
C40 C35 C36 C37 -5(2) . . . . ?
C30 C35 C36 C37 179.0(11) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C36 C37 C38 C39 3(3) . . . . ?
C37 C38 C39 C40 -4(3) . . . . ?
C30 C35 C40 C39 -179.7(19) . . . . ?
C36 C35 C40 C39 5(3) . . . . ?
C38 C39 C40 C35 0(4) . . . . ?
C31 C30 C35A C36A 129.0(7) . . . . ?
C29 C30 C35A C36A -51.1(8) . . . . ?
C31 C30 C35A C40A -55.7(8) . . . . ?
C29 C30 C35A C40A 124.2(8) . . . . ?
C30 C35A C36A C37A 178.9(8) . . . . ?
C40A C35A C36A C37A 3.4(15) . . . . ?
C35A C36A C37A C38A -3.0(17) . . . . ?
C36A C37A C38A C39A -0.1(18) . . . . ?
C37A C38A C39A C40A 2(2) . . . . ?
C38A C39A C40A C35A -2(2) . . . . ?
C36A C35A C40A C39A -1.1(18) . . . . ?
C30 C35A C40A C39A -177.1(12) . . . . ?
C31 C32 C41 C46 133.9(3) . . . . ?
C33 C32 C41 C46 -43.5(4) . . . . ?
C31 C32 C41 C42 -42.2(4) . . . . ?
C33 C32 C41 C42 140.5(3) . . . . ?
C46 C41 C42 C43 -0.2(5) . . . . ?
C32 C41 C42 C43 176.0(3) . . . . ?
C41 C42 C43 C44 0.6(5) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
C43 C44 C45 C46 -0.6(5) . . . . ?
C42 C41 C46 C45 -0.7(5) . . . . ?
C32 C41 C46 C45 -176.8(3) . . . . ?
C44 C45 C46 C41 1.1(5) . . . . ?
C33 C34 C47 C48 -49.5(4) . . . . ?
C29 C34 C47 C48 130.2(3) . . . . ?
C33 C34 C47 C52 130.8(3) . . . . ?
C29 C34 C47 C52 -49.5(4) . . . . ?
C52 C47 C48 C49 0.8(4) . . . . ?
C34 C47 C48 C49 -178.9(3) . . . . ?
C47 C48 C49 C50 -0.6(5) . . . . ?
C48 C49 C50 C51 -0.2(5) . . . . ?
C49 C50 C51 C52 0.8(5) . . . . ?
C50 C51 C52 C47 -0.6(5) . . . . ?
C48 C47 C52 C51 -0.2(4) . . . . ?
C34 C47 C52 C51 179.6(3) . . . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_LCu
_database_code_depnum_ccdc_archive 'CCDC 1557369'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H69 Cu N2'
_chemical_formula_weight         1169.95

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   12.446(4)
_cell_length_b                   14.203(4)
_cell_length_c                   20.614(6)
_cell_angle_alpha                74.427(5)
_cell_angle_beta                 84.895(5)
_cell_angle_gamma                64.576(5)
_cell_volume                     3168.6(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12231
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.820

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9883
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48198
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_sigmaI/netI    0.1072
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.82
_reflns_number_total             12132
_reflns_number_gt                7057
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0658P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12132
_refine_ls_number_parameters     787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9166(3) 0.7551(3) 0.78823(16) 0.0262(8) Uani 1 1 d . . .
C2 C 1.0223(3) 0.6711(3) 0.82283(18) 0.0346(9) Uani 1 1 d . . .
H2 H 1.0484 0.5958 0.8288 0.042 Uiso 1 1 calc R . .
C3 C 1.0789(3) 0.7202(3) 0.84576(18) 0.0321(9) Uani 1 1 d . . .
H3 H 1.1524 0.6850 0.8707 0.039 Uiso 1 1 calc R . .
C4 C 1.0087(3) 0.8330(3) 0.82579(16) 0.0258(8) Uani 1 1 d . . .
C5 C 1.0308(3) 0.9165(2) 0.83729(15) 0.0221(7) Uani 1 1 d . . .
C6 C 0.9598(3) 1.0281(2) 0.81460(15) 0.0226(7) Uani 1 1 d . . .
C7 C 0.9730(3) 1.1109(2) 0.83354(15) 0.0252(8) Uani 1 1 d . . .
H7 H 1.0355 1.1023 0.8612 0.030 Uiso 1 1 calc R . .
C8 C 0.8790(3) 1.2065(3) 0.80470(16) 0.0281(8) Uani 1 1 d . . .
H8 H 0.8635 1.2765 0.8083 0.034 Uiso 1 1 calc R . .
C9 C 0.8096(3) 1.1787(3) 0.76829(15) 0.0238(8) Uani 1 1 d . . .
C10 C 1.1416(3) 0.8825(2) 0.87728(16) 0.0252(8) Uani 1 1 d . . .
C11 C 1.2470(3) 0.8751(3) 0.84444(17) 0.0288(8) Uani 1 1 d . . .
C12 C 1.3503(3) 0.8370(3) 0.88280(18) 0.0332(9) Uani 1 1 d . . .
H12 H 1.4222 0.8308 0.8604 0.040 Uiso 1 1 calc R . .
C13 C 1.3527(3) 0.8076(3) 0.95282(18) 0.0320(9) Uani 1 1 d . . .
C14 C 1.2462(3) 0.8184(3) 0.98436(17) 0.0300(8) Uani 1 1 d . . .
H14 H 1.2456 0.8001 1.0322 0.036 Uiso 1 1 calc R . .
C15 C 1.1407(3) 0.8549(2) 0.94839(16) 0.0265(8) Uani 1 1 d . . .
C16 C 1.2491(3) 0.9080(3) 0.76841(17) 0.0386(9) Uani 1 1 d . . .
H16A H 1.2201 0.8665 0.7496 0.058 Uiso 1 1 calc R . .
H16B H 1.3307 0.8938 0.7544 0.058 Uiso 1 1 calc R . .
H16C H 1.1977 0.9851 0.7520 0.058 Uiso 1 1 calc R . .
C17 C 1.4669(3) 0.7672(3) 0.9929(2) 0.0429(10) Uani 1 1 d . . .
H17A H 1.5351 0.7391 0.9647 0.064 Uiso 1 1 calc R . .
H17B H 1.4702 0.7096 1.0326 0.064 Uiso 1 1 calc R . .
H17C H 1.4696 0.8267 1.0071 0.064 Uiso 1 1 calc R . .
C18 C 1.0261(3) 0.8661(3) 0.98432(16) 0.0314(9) Uani 1 1 d . . .
H18A H 0.9692 0.9422 0.9735 0.047 Uiso 1 1 calc R . .
H18B H 1.0424 0.8395 1.0331 0.047 Uiso 1 1 calc R . .
H18C H 0.9926 0.8238 0.9697 0.047 Uiso 1 1 calc R . .
C19 C 0.8210(3) 0.7512(3) 0.75259(16) 0.0269(8) Uani 1 1 d . . .
C20 C 0.7781(3) 0.6723(3) 0.77944(17) 0.0284(8) Uani 1 1 d . . .
C21 C 0.6826(3) 0.6732(3) 0.74800(16) 0.0306(8) Uani 1 1 d . . .
H21 H 0.6553 0.6189 0.7668 0.037 Uiso 1 1 calc R . .
C22 C 0.6262(3) 0.7522(3) 0.68957(17) 0.0290(8) Uani 1 1 d . . .
C23 C 0.6683(3) 0.8316(3) 0.66320(17) 0.0291(8) Uani 1 1 d . . .
H23 H 0.6301 0.8869 0.6240 0.035 Uiso 1 1 calc R . .
C24 C 0.7648(3) 0.8317(3) 0.69296(16) 0.0272(8) Uani 1 1 d . . .
C25 C 0.8280(3) 0.5869(3) 0.84409(17) 0.0305(8) Uani 1 1 d . . .
C26 C 0.8087(3) 0.6134(3) 0.90552(18) 0.0399(10) Uani 1 1 d . . .
H26 H 0.7645 0.6865 0.9067 0.048 Uiso 1 1 calc R . .
C27 C 0.8528(4) 0.5349(3) 0.96485(19) 0.0448(10) Uani 1 1 d . . .
H27 H 0.8388 0.5540 1.0066 0.054 Uiso 1 1 calc R . .
C28 C 0.9173(4) 0.4286(3) 0.96367(19) 0.0433(10) Uani 1 1 d . . .
H28 H 0.9469 0.3747 1.0047 0.052 Uiso 1 1 calc R . .
C29 C 0.9392(4) 0.4000(3) 0.90315(19) 0.0436(10) Uani 1 1 d . . .
H29 H 0.9852 0.3269 0.9022 0.052 Uiso 1 1 calc R . .
C30 C 0.8922(3) 0.4805(3) 0.84282(18) 0.0361(9) Uani 1 1 d . . .
H30 H 0.9049 0.4614 0.8011 0.043 Uiso 1 1 calc R . .
C31 C 0.5265(3) 0.7498(3) 0.65617(18) 0.0314(9) Uani 1 1 d . . .
C32 C 0.4516(3) 0.7072(3) 0.6932(2) 0.0400(10) Uani 1 1 d . . .
H32 H 0.4626 0.6810 0.7407 0.048 Uiso 1 1 calc R . .
C33 C 0.3613(4) 0.7021(3) 0.6618(2) 0.0474(11) Uani 1 1 d . . .
H33 H 0.3104 0.6734 0.6879 0.057 Uiso 1 1 calc R . .
C34 C 0.3446(4) 0.7386(3) 0.5926(2) 0.0521(12) Uani 1 1 d . . .
H34 H 0.2828 0.7347 0.5711 0.063 Uiso 1 1 calc R . .
C35 C 0.4185(4) 0.7808(3) 0.5550(2) 0.0509(11) Uani 1 1 d . . .
H35 H 0.4077 0.8059 0.5074 0.061 Uiso 1 1 calc R . .
C36 C 0.5089(3) 0.7867(3) 0.58664(19) 0.0406(10) Uani 1 1 d . . .
H36 H 0.5591 0.8162 0.5604 0.049 Uiso 1 1 calc R . .
C37 C 0.8099(3) 0.9152(3) 0.65787(16) 0.0280(8) Uani 1 1 d . . .
C38 C 0.9291(3) 0.8808(3) 0.63545(17) 0.0336(9) Uani 1 1 d . . .
H38 H 0.9827 0.8068 0.6495 0.040 Uiso 1 1 calc R . .
C39 C 0.9680(4) 0.9523(3) 0.59415(18) 0.0424(10) Uani 1 1 d . . .
H39 H 1.0479 0.9269 0.5798 0.051 Uiso 1 1 calc R . .
C40 C 0.8917(4) 1.0624(3) 0.57275(18) 0.0448(11) Uani 1 1 d . . .
H40 H 0.9201 1.1112 0.5444 0.054 Uiso 1 1 calc R . .
C41 C 0.7771(4) 1.0988(3) 0.59276(16) 0.0362(9) Uani 1 1 d . . .
H41 H 0.7255 1.1733 0.5779 0.043 Uiso 1 1 calc R . .
C42 C 0.7335(3) 1.0269(3) 0.63579(16) 0.0314(9) Uani 1 1 d . . .
H42 H 0.6534 1.0536 0.6497 0.038 Uiso 1 1 calc R . .
C43 C 0.6948(3) 1.2493(2) 0.73094(16) 0.0258(8) Uani 1 1 d . . .
C44 C 0.5958(3) 1.2238(3) 0.74673(16) 0.0263(8) Uani 1 1 d . . .
C45 C 0.4881(3) 1.2905(3) 0.71118(16) 0.0282(8) Uani 1 1 d . . .
H45 H 0.4224 1.2721 0.7210 0.034 Uiso 1 1 calc R . .
C46 C 0.4749(3) 1.3840(3) 0.66127(16) 0.0282(8) Uani 1 1 d . . .
C47 C 0.5725(3) 1.4082(3) 0.64594(16) 0.0287(8) Uani 1 1 d . . .
H47 H 0.5644 1.4710 0.6116 0.034 Uiso 1 1 calc R . .
C48 C 0.6828(3) 1.3423(2) 0.67985(16) 0.0258(8) Uani 1 1 d . . .
C49 C 0.6056(3) 1.1254(3) 0.80091(17) 0.0285(8) Uani 1 1 d . . .
C50 C 0.6485(3) 1.1082(3) 0.86557(16) 0.0316(9) Uani 1 1 d . . .
H50 H 0.6670 1.1610 0.8758 0.038 Uiso 1 1 calc R . .
C51 C 0.6641(3) 1.0144(3) 0.91491(19) 0.0409(10) Uani 1 1 d . . .
H51 H 0.6930 1.0037 0.9586 0.049 Uiso 1 1 calc R . .
C52 C 0.6382(4) 0.9371(3) 0.9010(2) 0.0456(11) Uani 1 1 d . . .
H52 H 0.6510 0.8723 0.9345 0.055 Uiso 1 1 calc R . .
C53 C 0.5933(4) 0.9540(3) 0.8379(2) 0.0429(10) Uani 1 1 d . . .
H53 H 0.5738 0.9012 0.8283 0.052 Uiso 1 1 calc R . .
C54 C 0.5763(3) 1.0484(3) 0.78824(18) 0.0331(9) Uani 1 1 d . . .
H54 H 0.5443 1.0598 0.7452 0.040 Uiso 1 1 calc R . .
C55 C 0.3580(3) 1.4578(3) 0.62595(17) 0.0306(8) Uani 1 1 d . . .
C56 C 0.2567(3) 1.4993(3) 0.66246(19) 0.0345(9) Uani 1 1 d . . .
H56 H 0.2616 1.4774 0.7103 0.041 Uiso 1 1 calc R . .
C57 C 0.1479(3) 1.5727(3) 0.6296(2) 0.0402(10) Uani 1 1 d . . .
H57 H 0.0797 1.6015 0.6552 0.048 Uiso 1 1 calc R . .
C58 C 0.1396(4) 1.6034(3) 0.5604(2) 0.0425(10) Uani 1 1 d . . .
H58 H 0.0656 1.6533 0.5380 0.051 Uiso 1 1 calc R . .
C59 C 0.2381(4) 1.5619(3) 0.5239(2) 0.0445(10) Uani 1 1 d . . .
H59 H 0.2317 1.5823 0.4760 0.053 Uiso 1 1 calc R . .
C60 C 0.3475(3) 1.4902(3) 0.55581(18) 0.0384(9) Uani 1 1 d . . .
H60 H 0.4154 1.4632 0.5297 0.046 Uiso 1 1 calc R . .
C61 C 0.7859(3) 1.3694(3) 0.66012(15) 0.0260(8) Uani 1 1 d . . .
C62 C 0.8929(3) 1.2928(3) 0.64472(16) 0.0297(8) Uani 1 1 d . . .
H62 H 0.9004 1.2221 0.6483 0.036 Uiso 1 1 calc R . .
C63 C 0.9890(3) 1.3169(3) 0.62426(17) 0.0340(9) Uani 1 1 d . . .
H63 H 1.0615 1.2634 0.6137 0.041 Uiso 1 1 calc R . .
C64 C 0.9791(4) 1.4200(3) 0.61918(18) 0.0387(10) Uani 1 1 d . . .
H64 H 1.0447 1.4372 0.6051 0.046 Uiso 1 1 calc R . .
C65 C 0.8735(4) 1.4975(3) 0.63464(18) 0.0376(10) Uani 1 1 d . . .
H65 H 0.8668 1.5676 0.6319 0.045 Uiso 1 1 calc R . .
C66 C 0.7765(3) 1.4724(3) 0.65431(16) 0.0322(9) Uani 1 1 d . . .
H66 H 0.7034 1.5263 0.6638 0.039 Uiso 1 1 calc R . .
N1 N 0.9087(2) 0.8505(2) 0.79119(12) 0.0246(6) Uani 1 1 d . . .
N2 N 0.8578(2) 1.0736(2) 0.77273(12) 0.0238(6) Uani 1 1 d . . .
Cu1 Cu 0.81378(4) 0.98850(3) 0.73101(2) 0.02872(14) Uani 1 1 d . . .
C73 C 0.7990(4) 0.7928(4) 0.2049(2) 0.0548(12) Uani 1 1 d . . .
H73 H 0.8310 0.8136 0.2359 0.066 Uiso 1 1 calc R . .
C74 C 0.8253(4) 0.6875(4) 0.2124(2) 0.0511(11) Uani 1 1 d . . .
H74 H 0.8765 0.6340 0.2485 0.061 Uiso 1 1 calc R . .
C75 C 0.7780(4) 0.6582(3) 0.1677(2) 0.0499(11) Uani 1 1 d . . .
H75 H 0.7957 0.5843 0.1738 0.060 Uiso 1 1 calc R . .
C76 C 0.7056(4) 0.7336(3) 0.1145(2) 0.0502(11) Uani 1 1 d . . .
H76 H 0.6743 0.7124 0.0834 0.060 Uiso 1 1 calc R . .
C77 C 0.6793(4) 0.8393(4) 0.1070(2) 0.0596(13) Uani 1 1 d . . .
H77 H 0.6290 0.8925 0.0704 0.072 Uiso 1 1 calc R . .
C78 C 0.7252(4) 0.8697(4) 0.1520(3) 0.0689(15) Uani 1 1 d . . .
H78 H 0.7061 0.9438 0.1466 0.083 Uiso 1 1 calc R . .
C79 C 0.6172(4) 0.4827(4) 0.1447(2) 0.0622(14) Uani 1 1 d . . .
H79 H 0.6964 0.4669 0.1563 0.075 Uiso 1 1 calc R . .
C80 C 0.5969(4) 0.4352(4) 0.1002(3) 0.0800(18) Uani 1 1 d . . .
H80 H 0.6617 0.3856 0.0813 0.096 Uiso 1 1 calc R . .
C81 C 0.4819(4) 0.4599(4) 0.0833(3) 0.0656(14) Uani 1 1 d . . .
H81 H 0.4674 0.4273 0.0524 0.079 Uiso 1 1 calc R . .
C82 C 0.3888(4) 0.5304(3) 0.1101(2) 0.0479(11) Uani 1 1 d . . .
H82 H 0.3093 0.5477 0.0981 0.057 Uiso 1 1 calc R . .
C83 C 0.4111(4) 0.5762(4) 0.1547(2) 0.0555(12) Uani 1 1 d . . .
H83 H 0.3463 0.6256 0.1738 0.067 Uiso 1 1 calc R . .
C84 C 0.5241(4) 0.5523(3) 0.1723(2) 0.0548(12) Uani 1 1 d . . .
H84 H 0.5381 0.5842 0.2038 0.066 Uiso 1 1 calc R . .
C67 C 0.3277(4) 1.1119(4) 0.6207(2) 0.0550(12) Uani 1 1 d . . .
H67 H 0.3679 1.0785 0.6635 0.066 Uiso 1 1 calc R . .
C68 C 0.2877(4) 1.0556(3) 0.5919(2) 0.0504(11) Uani 1 1 d . . .
H68 H 0.3000 0.9838 0.6144 0.060 Uiso 1 1 calc R . .
C69 C 0.2287(4) 1.1055(3) 0.5288(2) 0.0478(11) Uani 1 1 d . . .
H69 H 0.2015 1.0673 0.5079 0.057 Uiso 1 1 calc R . .
C70 C 0.2100(4) 1.2099(3) 0.49730(19) 0.0455(10) Uani 1 1 d . . .
H70 H 0.1684 1.2443 0.4550 0.055 Uiso 1 1 calc R . .
C71 C 0.2514(4) 1.2649(3) 0.5267(2) 0.0509(11) Uani 1 1 d . . .
H71 H 0.2391 1.3367 0.5042 0.061 Uiso 1 1 calc R . .
C72 C 0.3104(4) 1.2163(4) 0.5885(2) 0.0523(11) Uani 1 1 d . . .
H72 H 0.3389 1.2542 0.6088 0.063 Uiso 1 1 calc R . .


_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
C1 N1 1.333(4) . ?
C1 C2 1.424(4) . ?
C1 C19 1.481(4) . ?
C2 C3 1.366(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(4) . ?
C3 H3 0.9500 . ?
C4 N1 1.384(4) . ?
C4 C5 1.407(4) . ?
C5 C6 1.409(4) . ?
C5 C10 1.494(4) . ?
C6 N2 1.402(4) . ?
C6 C7 1.410(4) . ?
C7 C8 1.376(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(4) . ?
C8 H8 0.9500 . ?
C9 N2 1.329(4) . ?
C9 C43 1.480(4) . ?
C10 C11 1.397(5) . ?
C10 C15 1.412(4) . ?
C11 C12 1.388(5) . ?
C11 C16 1.512(5) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 C17 1.512(5) . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.513(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.405(5) . ?
C19 C24 1.421(4) . ?
C20 C21 1.397(5) . ?
C20 C25 1.505(4) . ?
C21 C22 1.396(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(5) . ?
C22 C31 1.489(5) . ?
C23 C24 1.397(5) . ?
C23 H23 0.9500 . ?
C24 C37 1.511(5) . ?
C25 C30 1.380(5) . ?
C25 C26 1.388(5) . ?
C26 C27 1.379(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.410(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.389(5) . ?
C31 C36 1.390(5) . ?
C32 C33 1.382(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.422(5) . ?
C37 C38 1.425(5) . ?
C37 Cu1 2.063(3) . ?
C38 C39 1.369(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.404(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.360(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.425(5) . ?
C41 H41 0.9500 . ?
C42 Cu1 2.111(3) . ?
C42 H42 0.9500 . ?
C43 C48 1.410(4) . ?
C43 C44 1.415(5) . ?
C44 C45 1.394(4) . ?
C44 C49 1.501(4) . ?
C45 C46 1.400(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(5) . ?
C46 C55 1.489(5) . ?
C47 C48 1.402(4) . ?
C47 H47 0.9500 . ?
C48 C61 1.486(5) . ?
C49 C54 1.383(5) . ?
C49 C50 1.400(5) . ?
C50 C51 1.390(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.372(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.391(5) . ?
C55 C60 1.394(5) . ?
C56 C57 1.397(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.376(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.369(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.390(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.388(4) . ?
C61 C62 1.388(5) . ?
C62 C63 1.382(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.398(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
N1 Cu1 1.935(3) . ?
N2 Cu1 1.926(3) . ?
C73 C74 1.353(6) . ?
C73 C78 1.380(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.372(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.371(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.358(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.376(6) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.358(6) . ?
C79 C80 1.372(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.373(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.356(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.366(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.356(6) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C67 C68 1.376(6) . ?
C67 C72 1.381(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.400(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.374(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.377(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.379(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.9(3) . . ?
N1 C1 C19 119.2(3) . . ?
C2 C1 C19 130.9(3) . . ?
C3 C2 C1 106.3(3) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 C4 107.9(3) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C5 123.5(3) . . ?
N1 C4 C3 107.7(3) . . ?
C5 C4 C3 128.8(3) . . ?
C4 C5 C6 126.7(3) . . ?
C4 C5 C10 116.2(3) . . ?
C6 C5 C10 117.1(3) . . ?
N2 C6 C7 109.0(3) . . ?
N2 C6 C5 124.3(3) . . ?
C7 C6 C5 126.6(3) . . ?
C8 C7 C6 107.4(3) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 105.7(3) . . ?
C7 C8 H8 127.2 . . ?
C9 C8 H8 127.2 . . ?
N2 C9 C8 111.7(3) . . ?
N2 C9 C43 119.5(3) . . ?
C8 C9 C43 128.8(3) . . ?
C11 C10 C15 119.9(3) . . ?
C11 C10 C5 120.0(3) . . ?
C15 C10 C5 120.0(3) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 C16 120.3(3) . . ?
C10 C11 C16 120.8(3) . . ?
C11 C12 C13 122.5(3) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C14 C13 C12 117.6(3) . . ?
C14 C13 C17 121.5(3) . . ?
C12 C13 C17 120.9(3) . . ?
C15 C14 C13 122.2(3) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C10 118.9(3) . . ?
C14 C15 C18 120.9(3) . . ?
C10 C15 C18 120.2(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.5(3) . . ?
C20 C19 C1 120.8(3) . . ?
C24 C19 C1 120.6(3) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 C25 117.1(3) . . ?
C19 C20 C25 122.3(3) . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 117.8(3) . . ?
C21 C22 C31 120.5(3) . . ?
C23 C22 C31 121.7(3) . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C19 119.7(3) . . ?
C23 C24 C37 118.0(3) . . ?
C19 C24 C37 122.2(3) . . ?
C30 C25 C26 119.2(3) . . ?
C30 C25 C20 119.9(3) . . ?
C26 C25 C20 120.9(3) . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 120.3(4) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C36 118.3(3) . . ?
C32 C31 C22 121.1(3) . . ?
C36 C31 C22 120.6(3) . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.7(4) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C42 C37 C38 117.1(3) . . ?
C42 C37 C24 122.7(3) . . ?
C38 C37 C24 119.3(3) . . ?
C42 C37 Cu1 71.89(19) . . ?
C38 C37 Cu1 102.0(2) . . ?
C24 C37 Cu1 104.8(2) . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 121.0(4) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.9(4) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 119.9(3) . . ?
C37 C42 Cu1 68.29(18) . . ?
C41 C42 Cu1 104.6(2) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
Cu1 C42 H42 96.7 . . ?
C48 C43 C44 119.5(3) . . ?
C48 C43 C9 120.6(3) . . ?
C44 C43 C9 119.9(3) . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 C49 119.6(3) . . ?
C43 C44 C49 120.8(3) . . ?
C44 C45 C46 121.2(3) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C47 C46 C45 118.9(3) . . ?
C47 C46 C55 120.2(3) . . ?
C45 C46 C55 120.9(3) . . ?
C46 C47 C48 121.6(3) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C43 119.2(3) . . ?
C47 C48 C61 119.7(3) . . ?
C43 C48 C61 121.1(3) . . ?
C54 C49 C50 118.3(3) . . ?
C54 C49 C44 121.5(3) . . ?
C50 C49 C44 120.2(3) . . ?
C51 C50 C49 120.5(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C52 C51 C50 120.5(4) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 119.7(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 120.1(4) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 120.8(3) . . ?
C49 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C56 C55 C60 118.2(3) . . ?
C56 C55 C46 120.5(3) . . ?
C60 C55 C46 121.3(3) . . ?
C55 C56 C57 120.8(3) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C58 C57 C56 120.0(4) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 119.8(4) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 120.8(4) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C59 C60 C55 120.3(4) . . ?
C59 C60 H60 119.8 . . ?
C55 C60 H60 119.8 . . ?
C66 C61 C62 118.5(3) . . ?
C66 C61 C48 121.2(3) . . ?
C62 C61 C48 120.3(3) . . ?
C63 C62 C61 121.5(3) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 119.6(4) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C65 C64 C63 119.9(4) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 119.8(3) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 120.7(4) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C1 N1 C4 108.1(3) . . ?
C1 N1 Cu1 125.8(2) . . ?
C4 N1 Cu1 122.1(2) . . ?
C9 N2 C6 106.2(3) . . ?
C9 N2 Cu1 131.7(2) . . ?
C6 N2 Cu1 122.1(2) . . ?
N2 Cu1 N1 96.17(11) . . ?
N2 Cu1 C37 156.96(13) . . ?
N1 Cu1 C37 91.33(12) . . ?
N2 Cu1 C42 130.67(12) . . ?
N1 Cu1 C42 130.84(12) . . ?
C37 Cu1 C42 39.82(13) . . ?
C74 C73 C78 119.6(4) . . ?
C74 C73 H73 120.2 . . ?
C78 C73 H73 120.2 . . ?
C73 C74 C75 119.8(4) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C76 C75 C74 121.3(4) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C77 C76 C75 118.8(4) . . ?
C77 C76 H76 120.6 . . ?
C75 C76 H76 120.6 . . ?
C76 C77 C78 120.4(4) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C77 C78 C73 120.1(4) . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?
C84 C79 C80 120.1(4) . . ?
C84 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C81 119.3(4) . . ?
C79 C80 H80 120.3 . . ?
C81 C80 H80 120.3 . . ?
C82 C81 C80 120.7(4) . . ?
C82 C81 H81 119.6 . . ?
C80 C81 H81 119.6 . . ?
C81 C82 C83 118.9(4) . . ?
C81 C82 H82 120.5 . . ?
C83 C82 H82 120.5 . . ?
C84 C83 C82 121.2(4) . . ?
C84 C83 H83 119.4 . . ?
C82 C83 H83 119.4 . . ?
C83 C84 C79 119.8(4) . . ?
C83 C84 H84 120.1 . . ?
C79 C84 H84 120.1 . . ?
C68 C67 C72 121.0(4) . . ?
C68 C67 H67 119.5 . . ?
C72 C67 H67 119.5 . . ?
C67 C68 C69 119.0(4) . . ?
C67 C68 H68 120.5 . . ?
C69 C68 H68 120.5 . . ?
C70 C69 C68 119.8(4) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C69 C70 C71 120.4(4) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C70 C71 C72 120.3(4) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C67 119.4(4) . . ?
C71 C72 H72 120.3 . . ?
C67 C72 H72 120.3 . . ?

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
N1 C1 C2 C3 -1.0(4) . . . . ?
C19 C1 C2 C3 179.5(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 N1 0.6(4) . . . . ?
C2 C3 C4 C5 -179.5(3) . . . . ?
N1 C4 C5 C6 -2.1(5) . . . . ?
C3 C4 C5 C6 177.9(3) . . . . ?
N1 C4 C5 C10 178.3(3) . . . . ?
C3 C4 C5 C10 -1.6(5) . . . . ?
C4 C5 C6 N2 -4.1(5) . . . . ?
C10 C5 C6 N2 175.4(3) . . . . ?
C4 C5 C6 C7 170.8(3) . . . . ?
C10 C5 C6 C7 -9.7(5) . . . . ?
N2 C6 C7 C8 1.1(4) . . . . ?
C5 C6 C7 C8 -174.5(3) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 N2 -1.2(4) . . . . ?
C7 C8 C9 C43 176.2(3) . . . . ?
C4 C5 C10 C11 93.2(4) . . . . ?
C6 C5 C10 C11 -86.4(4) . . . . ?
C4 C5 C10 C15 -85.0(4) . . . . ?
C6 C5 C10 C15 95.4(4) . . . . ?
C15 C10 C11 C12 2.2(5) . . . . ?
C5 C10 C11 C12 -176.1(3) . . . . ?
C15 C10 C11 C16 -177.8(3) . . . . ?
C5 C10 C11 C16 4.0(5) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C16 C11 C12 C13 178.8(3) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C11 C12 C13 C17 -179.5(3) . . . . ?
C12 C13 C14 C15 1.3(5) . . . . ?
C17 C13 C14 C15 -179.8(3) . . . . ?
C13 C14 C15 C10 -0.3(5) . . . . ?
C13 C14 C15 C18 -179.8(3) . . . . ?
C11 C10 C15 C14 -1.5(4) . . . . ?
C5 C10 C15 C14 176.7(3) . . . . ?
C11 C10 C15 C18 178.0(3) . . . . ?
C5 C10 C15 C18 -3.7(4) . . . . ?
N1 C1 C19 C20 -138.5(3) . . . . ?
C2 C1 C19 C20 40.9(5) . . . . ?
N1 C1 C19 C24 37.0(5) . . . . ?
C2 C1 C19 C24 -143.6(4) . . . . ?
C24 C19 C20 C21 0.1(5) . . . . ?
C1 C19 C20 C21 175.7(3) . . . . ?
C24 C19 C20 C25 -177.0(3) . . . . ?
C1 C19 C20 C25 -1.4(5) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C25 C20 C21 C22 176.9(3) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C20 C21 C22 C31 178.5(3) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C31 C22 C23 C24 -177.5(3) . . . . ?
C22 C23 C24 C19 -1.6(5) . . . . ?
C22 C23 C24 C37 175.2(3) . . . . ?
C20 C19 C24 C23 0.9(5) . . . . ?
C1 C19 C24 C23 -174.7(3) . . . . ?
C20 C19 C24 C37 -175.8(3) . . . . ?
C1 C19 C24 C37 8.6(5) . . . . ?
C21 C20 C25 C30 71.2(5) . . . . ?
C19 C20 C25 C30 -111.5(4) . . . . ?
C21 C20 C25 C26 -107.7(4) . . . . ?
C19 C20 C25 C26 69.5(5) . . . . ?
C30 C25 C26 C27 0.0(6) . . . . ?
C20 C25 C26 C27 179.0(3) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
C27 C28 C29 C30 -1.5(6) . . . . ?
C26 C25 C30 C29 -0.9(6) . . . . ?
C20 C25 C30 C29 -179.9(3) . . . . ?
C28 C29 C30 C25 1.7(6) . . . . ?
C21 C22 C31 C32 30.0(5) . . . . ?
C23 C22 C31 C32 -151.3(3) . . . . ?
C21 C22 C31 C36 -147.6(4) . . . . ?
C23 C22 C31 C36 31.2(5) . . . . ?
C36 C31 C32 C33 -0.5(5) . . . . ?
C22 C31 C32 C33 -178.0(3) . . . . ?
C31 C32 C33 C34 0.7(6) . . . . ?
C32 C33 C34 C35 -0.4(6) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C32 C31 C36 C35 0.0(6) . . . . ?
C22 C31 C36 C35 177.5(3) . . . . ?
C34 C35 C36 C31 0.3(6) . . . . ?
C23 C24 C37 C42 50.2(4) . . . . ?
C19 C24 C37 C42 -133.1(3) . . . . ?
C23 C24 C37 C38 -118.9(3) . . . . ?
C19 C24 C37 C38 57.8(4) . . . . ?
C23 C24 C37 Cu1 127.9(3) . . . . ?
C19 C24 C37 Cu1 -55.4(4) . . . . ?
C42 C37 C38 C39 -0.3(5) . . . . ?
C24 C37 C38 C39 169.3(3) . . . . ?
Cu1 C37 C38 C39 -76.0(3) . . . . ?
C37 C38 C39 C40 0.4(5) . . . . ?
C38 C39 C40 C41 -0.6(5) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C38 C37 C42 C41 0.4(5) . . . . ?
C24 C37 C42 C41 -168.9(3) . . . . ?
Cu1 C37 C42 C41 94.9(3) . . . . ?
C38 C37 C42 Cu1 -94.5(3) . . . . ?
C24 C37 C42 Cu1 96.3(3) . . . . ?
C40 C41 C42 C37 -0.5(5) . . . . ?
C40 C41 C42 Cu1 72.6(4) . . . . ?
N2 C9 C43 C48 -127.6(3) . . . . ?
C8 C9 C43 C48 55.2(5) . . . . ?
N2 C9 C43 C44 52.8(4) . . . . ?
C8 C9 C43 C44 -124.4(4) . . . . ?
C48 C43 C44 C45 0.5(5) . . . . ?
C9 C43 C44 C45 -179.8(3) . . . . ?
C48 C43 C44 C49 -179.9(3) . . . . ?
C9 C43 C44 C49 -0.3(5) . . . . ?
C43 C44 C45 C46 -1.8(5) . . . . ?
C49 C44 C45 C46 178.7(3) . . . . ?
C44 C45 C46 C47 2.0(5) . . . . ?
C44 C45 C46 C55 -176.8(3) . . . . ?
C45 C46 C47 C48 -1.0(5) . . . . ?
C55 C46 C47 C48 177.8(3) . . . . ?
C46 C47 C48 C43 -0.2(5) . . . . ?
C46 C47 C48 C61 178.0(3) . . . . ?
C44 C43 C48 C47 0.4(5) . . . . ?
C9 C43 C48 C47 -179.2(3) . . . . ?
C44 C43 C48 C61 -177.7(3) . . . . ?
C9 C43 C48 C61 2.6(5) . . . . ?
C45 C44 C49 C54 54.7(5) . . . . ?
C43 C44 C49 C54 -124.8(4) . . . . ?
C45 C44 C49 C50 -127.3(4) . . . . ?
C43 C44 C49 C50 53.2(5) . . . . ?
C54 C49 C50 C51 1.7(5) . . . . ?
C44 C49 C50 C51 -176.3(3) . . . . ?
C49 C50 C51 C52 0.2(6) . . . . ?
C50 C51 C52 C53 -1.7(6) . . . . ?
C51 C52 C53 C54 1.1(6) . . . . ?
C50 C49 C54 C53 -2.3(5) . . . . ?
C44 C49 C54 C53 175.8(3) . . . . ?
C52 C53 C54 C49 0.9(6) . . . . ?
C47 C46 C55 C56 -124.6(4) . . . . ?
C45 C46 C55 C56 54.2(5) . . . . ?
C47 C46 C55 C60 53.1(5) . . . . ?
C45 C46 C55 C60 -128.1(4) . . . . ?
C60 C55 C56 C57 -1.0(5) . . . . ?
C46 C55 C56 C57 176.8(3) . . . . ?
C55 C56 C57 C58 1.1(5) . . . . ?
C56 C57 C58 C59 0.0(6) . . . . ?
C57 C58 C59 C60 -1.1(6) . . . . ?
C58 C59 C60 C55 1.2(6) . . . . ?
C56 C55 C60 C59 -0.2(5) . . . . ?
C46 C55 C60 C59 -178.0(3) . . . . ?
C47 C48 C61 C66 50.5(4) . . . . ?
C43 C48 C61 C66 -131.4(3) . . . . ?
C47 C48 C61 C62 -127.2(3) . . . . ?
C43 C48 C61 C62 50.9(4) . . . . ?
C66 C61 C62 C63 0.3(5) . . . . ?
C48 C61 C62 C63 178.0(3) . . . . ?
C61 C62 C63 C64 0.3(5) . . . . ?
C62 C63 C64 C65 0.1(5) . . . . ?
C63 C64 C65 C66 -1.0(5) . . . . ?
C62 C61 C66 C65 -1.2(5) . . . . ?
C48 C61 C66 C65 -178.9(3) . . . . ?
C64 C65 C66 C61 1.6(5) . . . . ?
C2 C1 N1 C4 1.4(4) . . . . ?
C19 C1 N1 C4 -179.0(3) . . . . ?
C2 C1 N1 Cu1 159.4(2) . . . . ?
C19 C1 N1 Cu1 -21.1(4) . . . . ?
C5 C4 N1 C1 178.8(3) . . . . ?
C3 C4 N1 C1 -1.3(4) . . . . ?
C5 C4 N1 Cu1 19.9(4) . . . . ?
C3 C4 N1 Cu1 -160.2(2) . . . . ?
C8 C9 N2 C6 1.9(4) . . . . ?
C43 C9 N2 C6 -175.8(3) . . . . ?
C8 C9 N2 Cu1 -175.5(2) . . . . ?
C43 C9 N2 Cu1 6.9(5) . . . . ?
C7 C6 N2 C9 -1.8(4) . . . . ?
C5 C6 N2 C9 173.9(3) . . . . ?
C7 C6 N2 Cu1 175.8(2) . . . . ?
C5 C6 N2 Cu1 -8.5(4) . . . . ?
C9 N2 Cu1 N1 -163.8(3) . . . . ?
C6 N2 Cu1 N1 19.2(2) . . . . ?
C9 N2 Cu1 C37 87.9(4) . . . . ?
C6 N2 Cu1 C37 -89.1(4) . . . . ?
C9 N2 Cu1 C42 32.5(4) . . . . ?
C6 N2 Cu1 C42 -144.5(2) . . . . ?
C1 N1 Cu1 N2 -179.9(3) . . . . ?
C4 N1 Cu1 N2 -24.8(3) . . . . ?
C1 N1 Cu1 C37 -21.7(3) . . . . ?
C4 N1 Cu1 C37 133.4(3) . . . . ?
C1 N1 Cu1 C42 -16.2(4) . . . . ?
C4 N1 Cu1 C42 138.9(3) . . . . ?
C42 C37 Cu1 N2 -77.3(4) . . . . ?
C38 C37 Cu1 N2 37.6(4) . . . . ?
C24 C37 Cu1 N2 162.6(2) . . . . ?
C42 C37 Cu1 N1 173.5(2) . . . . ?
C38 C37 Cu1 N1 -71.6(2) . . . . ?
C24 C37 Cu1 N1 53.4(2) . . . . ?
C38 C37 Cu1 C42 114.9(3) . . . . ?
C24 C37 Cu1 C42 -120.1(3) . . . . ?
C37 C42 Cu1 N2 149.8(2) . . . . ?
C41 C42 Cu1 N2 33.0(3) . . . . ?
C37 C42 Cu1 N1 -8.6(3) . . . . ?
C41 C42 Cu1 N1 -125.4(3) . . . . ?
C41 C42 Cu1 C37 -116.8(4) . . . . ?
C78 C73 C74 C75 -0.5(7) . . . . ?
C73 C74 C75 C76 1.1(7) . . . . ?
C74 C75 C76 C77 -1.0(7) . . . . ?
C75 C76 C77 C78 0.3(7) . . . . ?
C76 C77 C78 C73 0.4(7) . . . . ?
C74 C73 C78 C77 -0.3(7) . . . . ?
C84 C79 C80 C81 0.9(8) . . . . ?
C79 C80 C81 C82 -0.1(8) . . . . ?
C80 C81 C82 C83 -0.4(7) . . . . ?
C81 C82 C83 C84 0.1(7) . . . . ?
C82 C83 C84 C79 0.7(7) . . . . ?
C80 C79 C84 C83 -1.2(8) . . . . ?
C72 C67 C68 C69 0.1(7) . . . . ?
C67 C68 C69 C70 -1.0(6) . . . . ?
C68 C69 C70 C71 1.4(6) . . . . ?
C69 C70 C71 C72 -1.0(6) . . . . ?
C70 C71 C72 C67 0.0(6) . . . . ?
C68 C67 C72 C71 0.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.82
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.066
