data_global
_audit_creation_method                  'APEX3 v2016.9-0'

_publ_requested_journal                 ?

_publ_contact_author_name               'Abegail Tadle'
_publ_contact_author_address            
;

University of Southern California
Department of Chemistry
Los Angeles, CA 90089
USA
;
_publ_contact_author_email              tadle@usc.edu
_publ_contact_author_fax                ?
_publ_contact_author_phone              ?

_publ_section_title                     
;
;
_publ_section_abstract                  
;
;
_publ_section_references                
;
;
_publ_section_comment                   
;
;

data_MAACCuCzCN_final
_chemical_name_systematic               ?
_chemical_name_common                   MAACCuCzCN
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C43 H47 Cu N4 O'
_chemical_formula_iupac                 ?
_chemical_formula_weight                699.38

_chemical_melting_point                 ?

_space_group_crystal_system             monoclinic
_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                          16.236(5)
_cell_length_b                          23.108(6)
_cell_length_c                          21.854(6)
_cell_angle_alpha                       90
_cell_angle_beta                        98.613(6)
_cell_angle_gamma                       90
_cell_volume                            8107.(4)
_cell_formula_units_Z                   8
_cell_measurement_reflns_used           9273
_cell_measurement_theta_min             2.2823
_cell_measurement_theta_max             30.4640
_cell_measurement_temperature           100.(2)

_exptl_crystal_description              needle-like
_exptl_crystal_colour                   ?
_exptl_crystal_size_max                 0.300
_exptl_crystal_size_mid                 0.250
_exptl_crystal_size_min                 0.100
_exptl_crystal_density_diffrn           1.146
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    2960

_exptl_absorpt_coefficient_mu           0.574
_exptl_absorpt_correction_type          Multi-Scan
_exptl_absorpt_process_details          'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_absorpt_correction_T_min         0.80
_exptl_absorpt_correction_T_max         0.94

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             100.(2)

_diffrn_source                          'fine-focus tube'
_diffrn_source_type                     ?

_diffrn_radiation_type                  'MoK\a '
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         'TRIUMPH curved-crystal'

_diffrn_measurement_device_type         'Bruker APEX II CCD'
_diffrn_measurement_method              'omega- and phi-scans'

_diffrn_detector_area_resol_mean        8.3333

_diffrn_reflns_number                   187754
_diffrn_reflns_av_R_equivalents         0.1066
_diffrn_reflns_av_unetI/netI            0.0270
_diffrn_reflns_theta_min                1.54
_diffrn_reflns_theta_max                27.66
_diffrn_reflns_theta_full               27.66
_diffrn_measured_fraction_theta_max     0.987
_diffrn_measured_fraction_theta_full    0.987
_diffrn_reflns_limit_h_min              -21
_diffrn_reflns_limit_h_max              21
_diffrn_reflns_limit_k_min              -30
_diffrn_reflns_limit_k_max              30
_diffrn_reflns_limit_l_min              -28
_diffrn_reflns_limit_l_max              28

_refine_special_details                 
;
;

_reflns_number_total                    9363
_reflns_number_gt                       8393
_reflns_threshold_expression            'I > 2σ(I)'

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.0477
_refine_ls_R_factor_gt                  0.0419
_refine_ls_wR_factor_gt                 0.0996
_refine_ls_wR_factor_ref                0.1018
_refine_ls_goodness_of_fit_ref          1.119
_refine_ls_restrained_S_all             1.117
_refine_ls_number_reflns                9363
_refine_ls_number_parameters            524
_refine_ls_number_restraints            48
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           constr
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.0239P)²+18.5754P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.002
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.416
_refine_diff_density_min                -0.442
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?

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'

_computing_data_collection              
    'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement              'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction               'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution           'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement         'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics           ?
_computing_publication_material         'SHELXTL XL 2014/7 (Bruker AXS, 2014)'

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.5633(3) 0.6573(2) 0.44993(19) 0.0204(8) Uani d . P D 0.89(2) A 1
    C C2 0.6037(3) 0.6432(2) 0.39959(19) 0.0244(8) Uani d . P D 0.89(2) A 1
    H H2 0.653426 0.620917 0.405105 0.029 Uiso calc U P R 0.89(2) A 1
    C C3 0.5691(2) 0.6627(2) 0.34182(19) 0.0291(8) Uani d . P D 0.89(2) A 1
    H H3 0.595561 0.653569 0.307097 0.035 Uiso calc U P R 0.89(2) A 1
    C C4 0.4955(2) 0.6959(2) 0.3330(2) 0.0323(9) Uani d . P D 0.89(2) A 1
    H H4 0.473042 0.70845 0.292577 0.039 Uiso calc U P R 0.89(2) A 1
    C C5 0.4558(4) 0.7104(5) 0.3821(2) 0.0312(7) Uani d . P D 0.89(2) A 1
    H H5 0.406975 0.733711 0.376178 0.037 Uiso calc U P R 0.89(2) A 1
    C C6 0.4888(2) 0.6901(2) 0.4411(2) 0.0219(7) Uani d . P D 0.89(2) A 1
    C C7 0.4643(3) 0.6955(3) 0.5014(2) 0.0226(8) Uani d . P D 0.89(2) A 1
    C C8 0.3970(2) 0.7213(2) 0.5233(2) 0.0273(8) Uani d . P D 0.89(2) A 1
    H H8 0.354894 0.740572 0.495881 0.033 Uiso calc U P R 0.89(2) A 1
    C C9 0.3929(3) 0.71835(19) 0.5865(3) 0.0291(8) Uani d . P D 0.89(2) A 1
    C C10 0.4564(4) 0.6908(3) 0.6276(3) 0.0293(7) Uani d . P D 0.89(2) A 1
    H H10 0.453673 0.690795 0.67067 0.035 Uiso calc U P R 0.89(2) A 1
    C C11 0.5225(4) 0.6639(5) 0.6060(2) 0.0254(7) Uani d . P D 0.89(2) A 1
    H H11 0.563788 0.644169 0.633741 0.03 Uiso calc U P R 0.89(2) A 1
    C C12 0.5276(6) 0.6663(5) 0.5426(3) 0.0214(7) Uani d . P D 0.89(2) A 1
    C C13 0.3227(3) 0.7437(2) 0.6101(3) 0.0409(11) Uani d . P D 0.89(2) A 1
    N N1 0.5875(4) 0.6434(3) 0.5118(2) 0.0209(9) Uani d . P D 0.89(2) A 1
    N N2 0.2659(4) 0.7630(2) 0.6282(3) 0.0594(15) Uani d . P D 0.89(2) A 1
    C C1' 0.565(3) 0.665(2) 0.4569(15) 0.0204(8) Uani d . P D 0.11(2) A 2
    C C2' 0.605(2) 0.6535(19) 0.4061(14) 0.0244(8) Uani d . P D 0.11(2) A 2
    H H2' 0.654198 0.630398 0.41062 0.029 Uiso calc U P R 0.11(2) A 2
    C C3' 0.573(2) 0.6763(17) 0.3493(14) 0.0291(8) Uani d . P D 0.11(2) A 2
    H H3' 0.600592 0.670373 0.314486 0.035 Uiso calc U P R 0.11(2) A 2
    C C4' 0.499(2) 0.7086(17) 0.3435(15) 0.0323(9) Uani d . P D 0.11(2) A 2
    H H4' 0.481011 0.729614 0.30649 0.039 Uiso calc U P R 0.11(2) A 2
    C C5' 0.451(3) 0.710(4) 0.3905(16) 0.0312(7) Uani d . P D 0.11(2) A 2
    H H5' 0.393357 0.718073 0.382341 0.037 Uiso calc U P R 0.11(2) A 2
    C C6' 0.491(2) 0.6991(18) 0.4510(13) 0.0219(7) Uani d . P D 0.11(2) A 2
    C C7' 0.468(3) 0.700(3) 0.5113(14) 0.0226(8) Uani d . P D 0.11(2) A 2
    C C8' 0.405(2) 0.7276(19) 0.5374(15) 0.0273(8) Uani d . P D 0.11(2) A 2
    H H8' 0.362098 0.749181 0.51272 0.033 Uiso calc U P R 0.11(2) A 2
    C C9' 0.407(2) 0.7222(18) 0.6007(15) 0.0291(8) Uani d . P D 0.11(2) A 2
    C C10' 0.462(3) 0.685(3) 0.6373(18) 0.0293(7) Uani d . P D 0.11(2) A 2
    H H10' 0.45291 0.675233 0.677914 0.035 Uiso calc U P R 0.11(2) A 2
    C C11' 0.531(4) 0.663(4) 0.6137(16) 0.0254(7) Uani d . P D 0.11(2) A 2
    H H11' 0.578283 0.649264 0.63988 0.03 Uiso calc U P R 0.11(2) A 2
    C C12' 0.526(5) 0.663(4) 0.5490(18) 0.0214(7) Uani d . P D 0.11(2) A 2
    C C13' 0.340(2) 0.7499(18) 0.6270(19) 0.0409(11) Uani d . P D 0.11(2) A 2
    N N1' 0.580(3) 0.638(3) 0.5146(18) 0.0209(9) Uani d . P D 0.11(2) A 2
    N N2' 0.292(3) 0.7741(17) 0.650(2) 0.0594(15) Uani d . P D 0.11(2) A 2
    C C14 0.77682(10) 0.55909(7) 0.57630(8) 0.0159(3) Uani d . . . 1.0 . .
    C C15 0.90388(12) 0.50536(10) 0.56027(10) 0.0304(5) Uani d . . . 1.0 . .
    C C16 0.93640(12) 0.51028(10) 0.62835(9) 0.0290(4) Uani d . . . 1.0 . .
    C C17 0.86412(12) 0.51213(10) 0.66508(9) 0.0289(4) Uani d . . . 1.0 . .
    C C18 0.81108(11) 0.54864(8) 0.47336(8) 0.0192(4) Uani d . . . 1.0 . .
    C C19 0.83619(12) 0.60102(9) 0.44936(9) 0.0242(4) Uani d . . D 1.0 . .
    C C20 0.82000(13) 0.60794(11) 0.38544(10) 0.0329(5) Uani d . . . 1.0 . .
    H H20 0.83487 0.643163 0.367526 0.04 Uiso calc U . R 1.0 . .
    C C21 0.78272(14) 0.56452(12) 0.34754(10) 0.0365(5) Uani d . . . 1.0 . .
    H H21 0.773956 0.569734 0.303933 0.044 Uiso calc U . R 1.0 . .
    C C22 0.75813(13) 0.51373(11) 0.37246(10) 0.0337(5) Uani d . . . 1.0 . .
    H H22 0.731796 0.484553 0.345781 0.04 Uiso calc U . R 1.0 . .
    C C23 0.77131(11) 0.50448(9) 0.43626(9) 0.0243(4) Uani d . . . 1.0 . .
    C C24 0.8786(3) 0.6484(2) 0.4905(3) 0.0288(6) Uani d . P D 0.91(3) B 1
    H H24 0.872503 0.639071 0.534231 0.035 Uiso calc U P R 0.91(3) B 1
    C C25 0.9723(2) 0.6505(3) 0.4859(4) 0.0380(12) Uani d . P D 0.91(3) B 1
    H H25A 0.998823 0.681317 0.512703 0.057 Uiso calc U P R 0.91(3) B 1
    H H25B 0.997898 0.613248 0.499124 0.057 Uiso calc U P R 0.91(3) B 1
    H H25C 0.979832 0.65818 0.442995 0.057 Uiso calc U P R 0.91(3) B 1
    C C26 0.8381(3) 0.7073(3) 0.4746(4) 0.0485(13) Uani d . P D 0.91(3) B 1
    H H26A 0.866939 0.736931 0.50194 0.073 Uiso calc U P R 0.91(3) B 1
    H H26B 0.842048 0.716986 0.431472 0.073 Uiso calc U P R 0.91(3) B 1
    H H26C 0.77939 0.705804 0.480216 0.073 Uiso calc U P R 0.91(3) B 1
    C C24' 0.887(3) 0.649(2) 0.486(3) 0.0288(6) Uani d . P D 0.09(3) B 2
    H H24' 0.899061 0.633134 0.528949 0.035 Uiso calc U P R 0.09(3) B 2
    C C25' 0.973(3) 0.662(3) 0.468(3) 0.0380(12) Uani d . P D 0.09(3) B 2
    H H25D 0.999976 0.693083 0.494154 0.057 Uiso calc U P R 0.09(3) B 2
    H H25E 1.008123 0.62711 0.473609 0.057 Uiso calc U P R 0.09(3) B 2
    H H25F 0.966942 0.673981 0.424407 0.057 Uiso calc U P R 0.09(3) B 2
    C C26' 0.842(4) 0.706(3) 0.493(4) 0.0485(13) Uani d . P D 0.09(3) B 2
    H H26D 0.88107 0.733362 0.5172 0.073 Uiso calc U P R 0.09(3) B 2
    H H26E 0.823444 0.723022 0.452043 0.073 Uiso calc U P R 0.09(3) B 2
    H H26F 0.794269 0.699925 0.514421 0.073 Uiso calc U P R 0.09(3) B 2
    C C27 0.74088(13) 0.44922(10) 0.46277(10) 0.0306(5) Uani d . . . 1.0 . .
    H H27 0.756704 0.450748 0.508753 0.037 Uiso calc U . R 1.0 . .
    C C28 0.78160(16) 0.39525(11) 0.43935(13) 0.0428(6) Uani d . . . 1.0 . .
    H H28A 0.763601 0.360827 0.459966 0.064 Uiso calc U . R 1.0 . .
    H H28B 0.842337 0.398806 0.448604 0.064 Uiso calc U . R 1.0 . .
    H H28C 0.764851 0.391646 0.394535 0.064 Uiso calc U . R 1.0 . .
    C C29 0.64523(15) 0.44546(12) 0.44848(14) 0.0456(6) Uani d . . . 1.0 . .
    H H29A 0.626117 0.410786 0.46803 0.068 Uiso calc U . R 1.0 . .
    H H29B 0.628025 0.443306 0.403606 0.068 Uiso calc U . R 1.0 . .
    H H29C 0.620676 0.47989 0.46473 0.068 Uiso calc U . R 1.0 . .
    C C30 0.98723(15) 0.56646(14) 0.63936(13) 0.0508(7) Uani d . . . 1.0 . .
    H H30A 1.008009 0.570556 0.683613 0.076 Uiso calc U . R 1.0 . .
    H H30B 0.951688 0.599587 0.625304 0.076 Uiso calc U . R 1.0 . .
    H H30C 1.034401 0.56503 0.616178 0.076 Uiso calc U . R 1.0 . .
    C C31 0.99242(16) 0.45873(14) 0.64860(11) 0.0473(7) Uani d . . . 1.0 . .
    H H31A 1.016483 0.463216 0.692211 0.071 Uiso calc U . R 1.0 . .
    H H31B 1.037261 0.456776 0.623229 0.071 Uiso calc U . R 1.0 . .
    H H31C 0.959534 0.423024 0.643374 0.071 Uiso calc U . R 1.0 . .
    C C32 0.73159(11) 0.56038(8) 0.67614(8) 0.0188(3) Uani d . . . 1.0 . .
    C C33 0.74495(13) 0.60955(8) 0.71414(9) 0.0240(4) Uani d . . . 1.0 . .
    C C34 0.68650(13) 0.62085(9) 0.75355(9) 0.0276(4) Uani d . . . 1.0 . .
    H H34 0.693303 0.653874 0.779704 0.033 Uiso calc U . R 1.0 . .
    C C35 0.61869(13) 0.58456(10) 0.75505(9) 0.0285(4) Uani d . . . 1.0 . .
    H H35 0.580209 0.592444 0.782728 0.034 Uiso calc U . R 1.0 . .
    C C36 0.60700(12) 0.53700(10) 0.71640(10) 0.0283(4) Uani d . . . 1.0 . .
    H H36 0.55981 0.512912 0.717434 0.034 Uiso calc U . R 1.0 . .
    C C37 0.66303(11) 0.52353(9) 0.67585(9) 0.0220(4) Uani d . . . 1.0 . .
    C C38 0.8216(3) 0.6482(2) 0.7129(2) 0.0315(9) Uani d . P D 0.793(10) C 1
    H H38 0.866862 0.623644 0.700289 0.038 Uiso calc U P R 0.793(10) C 1
    C C39 0.7996(4) 0.6950(2) 0.66301(18) 0.0587(15) Uani d . P D 0.793(10) C
     1
    H H39A 0.847967 0.720077 0.661703 0.088 Uiso calc U P R 0.793(10) C 1
    H H39B 0.783836 0.676518 0.622599 0.088 Uiso calc U P R 0.793(10) C 1
    H H39C 0.752842 0.718277 0.67295 0.088 Uiso calc U P R 0.793(10) C 1
    C C40 0.8552(4) 0.6759(3) 0.7757(2) 0.0400(10) Uani d . P D 0.793(10) C 1
    H H40A 0.903816 0.699882 0.771361 0.06 Uiso calc U P R 0.793(10) C 1
    H H40B 0.811785 0.700136 0.789275 0.06 Uiso calc U P R 0.793(10) C 1
    H H40C 0.87137 0.645491 0.806308 0.06 Uiso calc U P R 0.793(10) C 1
    C C38' 0.8015(14) 0.6574(8) 0.7026(10) 0.0315(9) Uani d . P D 0.207(10) C
     2
    H H38' 0.837752 0.642288 0.673037 0.038 Uiso calc U P R 0.207(10) C 2
    C C39' 0.7637(14) 0.7134(7) 0.6755(8) 0.0587(15) Uani d . P D 0.207(10) C
     2
    H H39D 0.808289 0.740791 0.670508 0.088 Uiso calc U P R 0.207(10) C 2
    H H39E 0.730503 0.705637 0.635092 0.088 Uiso calc U P R 0.207(10) C 2
    H H39F 0.72794 0.729911 0.703363 0.088 Uiso calc U P R 0.207(10) C 2
    C C40' 0.8576(19) 0.6674(13) 0.7637(11) 0.0400(10) Uani d . P D 0.207(10)
     C 2
    H H40D 0.89674 0.698815 0.758952 0.06 Uiso calc U P R 0.207(10) C 2
    H H40E 0.823636 0.677933 0.795444 0.06 Uiso calc U P R 0.207(10) C 2
    H H40F 0.88877 0.631925 0.776108 0.06 Uiso calc U P R 0.207(10) C 2
    C C41 0.64869(13) 0.47104(9) 0.63406(10) 0.0287(4) Uani d . . . 1.0 . .
    H H41 0.68779 0.473823 0.602908 0.034 Uiso calc U . R 1.0 . .
    C C42 0.6690(2) 0.41516(11) 0.67080(14) 0.0570(8) Uani d . . . 1.0 . .
    H H42A 0.661935 0.38201 0.642535 0.085 Uiso calc U . R 1.0 . .
    H H42B 0.631285 0.411142 0.701626 0.085 Uiso calc U . R 1.0 . .
    H H42C 0.726686 0.416549 0.691767 0.085 Uiso calc U . R 1.0 . .
    C C43 0.55996(14) 0.46980(13) 0.59870(12) 0.0441(6) Uani d . . . 1.0 . .
    H H43A 0.555185 0.438777 0.567788 0.066 Uiso calc U . R 1.0 . .
    H H43B 0.547346 0.507027 0.577922 0.066 Uiso calc U . R 1.0 . .
    H H43C 0.520519 0.46279 0.627721 0.066 Uiso calc U . R 1.0 . .
    Cu Cu1 0.68116(2) 0.60132(2) 0.54408(2) 0.01879(7) Uani d . . . 1.0 . .
    N N3 0.83017(9) 0.53865(7) 0.53954(7) 0.0164(3) Uani d . . . 1.0 . .
    N N4 0.79399(9) 0.54579(6) 0.63690(7) 0.0162(3) Uani d . . . 1.0 . .
    O O1 0.94864(16) 0.49174(13) 0.52397(13) 0.0254(8) Uani d . P . 0.492(4) D
     1
    O O1' 0.87490(18) 0.50363(15) 0.71972(13) 0.0330(9) Uani d . P . 0.508(4)
     D 2


_geom_special_details                   
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 N1 . 1.389(4) ?
    C1 C2 . 1.401(3) ?
    C1 C6 . 1.416(3) ?
    C2 C3 . 1.378(3) ?
    C2 H2 . 0.95 ?
    C3 C4 . 1.409(4) ?
    C3 H3 . 0.95 ?
    C4 C5 . 1.373(5) ?
    C4 H4 . 0.95 ?
    C5 C6 . 1.402(4) ?
    C5 H5 . 0.95 ?
    C6 C7 . 1.437(4) ?
    C7 C8 . 1.391(4) ?
    C7 C12 . 1.430(4) ?
    C8 C9 . 1.395(4) ?
    C8 H8 . 0.95 ?
    C9 C10 . 1.412(4) ?
    C9 C13 . 1.443(3) ?
    C10 C11 . 1.382(4) ?
    C10 H10 . 0.95 ?
    C11 C12 . 1.402(4) ?
    C11 H11 . 0.95 ?
    C12 N1 . 1.369(3) ?
    C13 N2 . 1.147(4) ?
    N1 Cu1 . 1.853(4) ?
    C1' N1' . 1.391(17) ?
    C1' C2' . 1.396(16) ?
    C1' C6' . 1.424(16) ?
    C2' C3' . 1.378(17) ?
    C2' H2' . 0.95 ?
    C3' C4' . 1.407(17) ?
    C3' H3' . 0.95 ?
    C4' C5' . 1.372(18) ?
    C4' H4' . 0.95 ?
    C5' C6' . 1.406(17) ?
    C5' H5' . 0.95 ?
    C6' C7' . 1.426(16) ?
    C7' C8' . 1.397(16) ?
    C7' C12' . 1.432(17) ?
    C8' C9' . 1.386(17) ?
    C8' H8' . 0.95 ?
    C9' C10' . 1.401(17) ?
    C9' C13' . 1.447(16) ?
    C10' C11' . 1.390(18) ?
    C10' H10' . 0.95 ?
    C11' C12' . 1.403(18) ?
    C11' H11' . 0.95 ?
    C12' N1' . 1.370(16) ?
    C13' N2' . 1.133(17) ?
    N1' Cu1 . 1.88(4) ?
    C14 N4 . 1.347(2) ?
    C14 N3 . 1.352(2) ?
    C14 Cu1 . 1.8796(18) ?
    C15 O1 . 1.196(3) ?
    C15 N3 . 1.438(2) ?
    C15 C16 . 1.507(3) ?
    C16 C17 . 1.518(3) ?
    C16 C31 . 1.524(3) ?
    C16 C30 . 1.538(4) ?
    C17 O1' . 1.197(3) ?
    C17 N4 . 1.439(2) ?
    C18 C23 . 1.400(3) ?
    C18 C19 . 1.404(3) ?
    C18 N3 . 1.452(2) ?
    C19 C20 . 1.392(3) ?
    C19 C24 . 1.516(3) ?
    C19 C24' . 1.526(19) ?
    C20 C21 . 1.382(4) ?
    C20 H20 . 0.95 ?
    C21 C22 . 1.378(4) ?
    C21 H21 . 0.95 ?
    C22 C23 . 1.395(3) ?
    C22 H22 . 0.95 ?
    C23 C27 . 1.515(3) ?
    C24 C26 . 1.528(4) ?
    C24 C25 . 1.540(4) ?
    C24 H24 . 1.0 ?
    C25 H25A . 0.98 ?
    C25 H25B . 0.98 ?
    C25 H25C . 0.98 ?
    C26 H26A . 0.98 ?
    C26 H26B . 0.98 ?
    C26 H26C . 0.98 ?
    C24' C26' . 1.535(19) ?
    C24' C25' . 1.55(2) ?
    C24' H24' . 1.0 ?
    C25' H25D . 0.98 ?
    C25' H25E . 0.98 ?
    C25' H25F . 0.98 ?
    C26' H26D . 0.98 ?
    C26' H26E . 0.98 ?
    C26' H26F . 0.98 ?
    C27 C28 . 1.535(3) ?
    C27 C29 . 1.540(3) ?
    C27 H27 . 1.0 ?
    C28 H28A . 0.98 ?
    C28 H28B . 0.98 ?
    C28 H28C . 0.98 ?
    C29 H29A . 0.98 ?
    C29 H29B . 0.98 ?
    C29 H29C . 0.98 ?
    C30 H30A . 0.98 ?
    C30 H30B . 0.98 ?
    C30 H30C . 0.98 ?
    C31 H31A . 0.98 ?
    C31 H31B . 0.98 ?
    C31 H31C . 0.98 ?
    C32 C37 . 1.401(3) ?
    C32 C33 . 1.405(3) ?
    C32 N4 . 1.462(2) ?
    C33 C34 . 1.398(3) ?
    C33 C38' . 1.48(2) ?
    C33 C38 . 1.535(5) ?
    C34 C35 . 1.388(3) ?
    C34 H34 . 0.95 ?
    C35 C36 . 1.382(3) ?
    C35 H35 . 0.95 ?
    C36 C37 . 1.397(3) ?
    C36 H36 . 0.95 ?
    C37 C41 . 1.515(3) ?
    C38 C40 . 1.537(5) ?
    C38 C39 . 1.540(5) ?
    C38 H38 . 1.0 ?
    C39 H39A . 0.98 ?
    C39 H39B . 0.98 ?
    C39 H39C . 0.98 ?
    C40 H40A . 0.98 ?
    C40 H40B . 0.98 ?
    C40 H40C . 0.98 ?
    C38' C39' . 1.514(16) ?
    C38' C40' . 1.516(16) ?
    C38' H38' . 1.0 ?
    C39' H39D . 0.98 ?
    C39' H39E . 0.98 ?
    C39' H39F . 0.98 ?
    C40' H40D . 0.98 ?
    C40' H40E . 0.98 ?
    C40' H40F . 0.98 ?
    C41 C43 . 1.530(3) ?
    C41 C42 . 1.530(4) ?
    C41 H41 . 1.0 ?
    C42 H42A . 0.98 ?
    C42 H42B . 0.98 ?
    C42 H42C . 0.98 ?
    C43 H43A . 0.98 ?
    C43 H43B . 0.98 ?
    C43 H43C . 0.98 ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 C1 C2 . . 127.8(3) ?
    N1 C1 C6 . . 111.6(2) ?
    C2 C1 C6 . . 120.6(3) ?
    C3 C2 C1 . . 117.9(3) ?
    C3 C2 H2 . . 121.0 ?
    C1 C2 H2 . . 121.0 ?
    C2 C3 C4 . . 121.6(3) ?
    C2 C3 H3 . . 119.2 ?
    C4 C3 H3 . . 119.2 ?
    C5 C4 C3 . . 121.0(3) ?
    C5 C4 H4 . . 119.5 ?
    C3 C4 H4 . . 119.5 ?
    C4 C5 C6 . . 118.5(4) ?
    C4 C5 H5 . . 120.8 ?
    C6 C5 H5 . . 120.8 ?
    C5 C6 C1 . . 120.4(3) ?
    C5 C6 C7 . . 134.0(3) ?
    C1 C6 C7 . . 105.7(2) ?
    C8 C7 C12 . . 120.8(3) ?
    C8 C7 C6 . . 133.8(3) ?
    C12 C7 C6 . . 105.4(2) ?
    C7 C8 C9 . . 118.4(3) ?
    C7 C8 H8 . . 120.8 ?
    C9 C8 H8 . . 120.8 ?
    C8 C9 C10 . . 120.8(3) ?
    C8 C9 C13 . . 119.4(3) ?
    C10 C9 C13 . . 119.8(3) ?
    C11 C10 C9 . . 121.1(3) ?
    C11 C10 H10 . . 119.4 ?
    C9 C10 H10 . . 119.4 ?
    C10 C11 C12 . . 118.8(3) ?
    C10 C11 H11 . . 120.6 ?
    C12 C11 H11 . . 120.6 ?
    N1 C12 C11 . . 128.5(3) ?
    N1 C12 C7 . . 111.6(3) ?
    C11 C12 C7 . . 119.9(3) ?
    N2 C13 C9 . . 178.6(4) ?
    C12 N1 C1 . . 105.7(3) ?
    C12 N1 Cu1 . . 128.2(3) ?
    C1 N1 Cu1 . . 126.0(2) ?
    N1' C1' C2' . . 127.(2) ?
    N1' C1' C6' . . 110.9(17) ?
    C2' C1' C6' . . 121.4(18) ?
    C3' C2' C1' . . 119.(2) ?
    C3' C2' H2' . . 120.5 ?
    C1' C2' H2' . . 120.5 ?
    C2' C3' C4' . . 119.(2) ?
    C2' C3' H3' . . 120.3 ?
    C4' C3' H3' . . 120.3 ?
    C5' C4' C3' . . 121.(2) ?
    C5' C4' H4' . . 119.6 ?
    C3' C4' H4' . . 119.6 ?
    C4' C5' C6' . . 118.(3) ?
    C4' C5' H5' . . 121.0 ?
    C6' C5' H5' . . 121.0 ?
    C5' C6' C1' . . 116.(2) ?
    C5' C6' C7' . . 136.(2) ?
    C1' C6' C7' . . 105.3(14) ?
    C8' C7' C6' . . 134.(2) ?
    C8' C7' C12' . . 119.6(18) ?
    C6' C7' C12' . . 106.1(15) ?
    C9' C8' C7' . . 117.2(19) ?
    C9' C8' H8' . . 121.4 ?
    C7' C8' H8' . . 121.4 ?
    C8' C9' C10' . . 122.8(19) ?
    C8' C9' C13' . . 117.(2) ?
    C10' C9' C13' . . 120.(2) ?
    C11' C10' C9' . . 119.(2) ?
    C11' C10' H10' . . 120.3 ?
    C9' C10' H10' . . 120.3 ?
    C10' C11' C12' . . 116.(2) ?
    C10' C11' H11' . . 121.8 ?
    C12' C11' H11' . . 121.8 ?
    N1' C12' C11' . . 127.(2) ?
    N1' C12' C7' . . 110.9(16) ?
    C11' C12' C7' . . 121.(2) ?
    N2' C13' C9' . . 175.(4) ?
    C12' N1' C1' . . 105.7(18) ?
    C12' N1' Cu1 . . 127.(3) ?
    C1' N1' Cu1 . . 122.(2) ?
    N4 C14 N3 . . 116.60(15) ?
    N4 C14 Cu1 . . 121.63(13) ?
    N3 C14 Cu1 . . 121.72(13) ?
    O1 C15 N3 . . 119.4(2) ?
    O1 C15 C16 . . 121.2(2) ?
    N3 C15 C16 . . 115.02(17) ?
    C15 C16 C17 . . 109.87(16) ?
    C15 C16 C31 . . 109.47(18) ?
    C17 C16 C31 . . 110.1(2) ?
    C15 C16 C30 . . 108.6(2) ?
    C17 C16 C30 . . 109.44(19) ?
    C31 C16 C30 . . 109.4(2) ?
    O1' C17 N4 . . 120.3(2) ?
    O1' C17 C16 . . 120.9(2) ?
    N4 C17 C16 . . 114.43(17) ?
    C23 C18 C19 . . 123.15(18) ?
    C23 C18 N3 . . 118.19(17) ?
    C19 C18 N3 . . 118.61(16) ?
    C20 C19 C18 . . 116.90(19) ?
    C20 C19 C24 . . 120.8(3) ?
    C18 C19 C24 . . 122.3(3) ?
    C20 C19 C24' . . 117.(3) ?
    C18 C19 C24' . . 126.(3) ?
    C21 C20 C19 . . 121.2(2) ?
    C21 C20 H20 . . 119.4 ?
    C19 C20 H20 . . 119.4 ?
    C22 C21 C20 . . 120.6(2) ?
    C22 C21 H21 . . 119.7 ?
    C20 C21 H21 . . 119.7 ?
    C21 C22 C23 . . 121.0(2) ?
    C21 C22 H22 . . 119.5 ?
    C23 C22 H22 . . 119.5 ?
    C22 C23 C18 . . 117.1(2) ?
    C22 C23 C27 . . 120.08(19) ?
    C18 C23 C27 . . 122.78(18) ?
    C19 C24 C26 . . 111.6(5) ?
    C19 C24 C25 . . 110.5(3) ?
    C26 C24 C25 . . 110.7(3) ?
    C19 C24 H24 . . 108.0 ?
    C26 C24 H24 . . 108.0 ?
    C25 C24 H24 . . 108.0 ?
    C24 C25 H25A . . 109.5 ?
    C24 C25 H25B . . 109.5 ?
    H25A C25 H25B . . 109.5 ?
    C24 C25 H25C . . 109.5 ?
    H25A C25 H25C . . 109.5 ?
    H25B C25 H25C . . 109.5 ?
    C24 C26 H26A . . 109.5 ?
    C24 C26 H26B . . 109.5 ?
    H26A C26 H26B . . 109.5 ?
    C24 C26 H26C . . 109.5 ?
    H26A C26 H26C . . 109.5 ?
    H26B C26 H26C . . 109.5 ?
    C19 C24' C26' . . 117.(5) ?
    C19 C24' C25' . . 117.(4) ?
    C26' C24' C25' . . 108.(3) ?
    C19 C24' H24' . . 104.4 ?
    C26' C24' H24' . . 104.4 ?
    C25' C24' H24' . . 104.4 ?
    C24' C25' H25D . . 109.5 ?
    C24' C25' H25E . . 109.5 ?
    H25D C25' H25E . . 109.5 ?
    C24' C25' H25F . . 109.5 ?
    H25D C25' H25F . . 109.5 ?
    H25E C25' H25F . . 109.5 ?
    C24' C26' H26D . . 109.5 ?
    C24' C26' H26E . . 109.5 ?
    H26D C26' H26E . . 109.5 ?
    C24' C26' H26F . . 109.5 ?
    H26D C26' H26F . . 109.5 ?
    H26E C26' H26F . . 109.5 ?
    C23 C27 C28 . . 112.09(19) ?
    C23 C27 C29 . . 110.3(2) ?
    C28 C27 C29 . . 110.99(19) ?
    C23 C27 H27 . . 107.8 ?
    C28 C27 H27 . . 107.8 ?
    C29 C27 H27 . . 107.8 ?
    C27 C28 H28A . . 109.5 ?
    C27 C28 H28B . . 109.5 ?
    H28A C28 H28B . . 109.5 ?
    C27 C28 H28C . . 109.5 ?
    H28A C28 H28C . . 109.5 ?
    H28B C28 H28C . . 109.5 ?
    C27 C29 H29A . . 109.5 ?
    C27 C29 H29B . . 109.5 ?
    H29A C29 H29B . . 109.5 ?
    C27 C29 H29C . . 109.5 ?
    H29A C29 H29C . . 109.5 ?
    H29B C29 H29C . . 109.5 ?
    C16 C30 H30A . . 109.5 ?
    C16 C30 H30B . . 109.5 ?
    H30A C30 H30B . . 109.5 ?
    C16 C30 H30C . . 109.5 ?
    H30A C30 H30C . . 109.5 ?
    H30B C30 H30C . . 109.5 ?
    C16 C31 H31A . . 109.5 ?
    C16 C31 H31B . . 109.5 ?
    H31A C31 H31B . . 109.5 ?
    C16 C31 H31C . . 109.5 ?
    H31A C31 H31C . . 109.5 ?
    H31B C31 H31C . . 109.5 ?
    C37 C32 C33 . . 123.14(17) ?
    C37 C32 N4 . . 118.51(16) ?
    C33 C32 N4 . . 118.30(16) ?
    C34 C33 C32 . . 117.13(18) ?
    C34 C33 C38' . . 117.4(9) ?
    C32 C33 C38' . . 123.2(9) ?
    C34 C33 C38 . . 121.9(2) ?
    C32 C33 C38 . . 121.0(2) ?
    C35 C34 C33 . . 121.04(19) ?
    C35 C34 H34 . . 119.5 ?
    C33 C34 H34 . . 119.5 ?
    C36 C35 C34 . . 120.18(19) ?
    C36 C35 H35 . . 119.9 ?
    C34 C35 H35 . . 119.9 ?
    C35 C36 C37 . . 121.48(19) ?
    C35 C36 H36 . . 119.3 ?
    C37 C36 H36 . . 119.3 ?
    C36 C37 C32 . . 117.02(18) ?
    C36 C37 C41 . . 120.32(18) ?
    C32 C37 C41 . . 122.66(17) ?
    C33 C38 C40 . . 114.0(5) ?
    C33 C38 C39 . . 108.6(3) ?
    C40 C38 C39 . . 110.7(4) ?
    C33 C38 H38 . . 107.8 ?
    C40 C38 H38 . . 107.8 ?
    C39 C38 H38 . . 107.8 ?
    C38 C39 H39A . . 109.5 ?
    C38 C39 H39B . . 109.5 ?
    H39A C39 H39B . . 109.5 ?
    C38 C39 H39C . . 109.5 ?
    H39A C39 H39C . . 109.5 ?
    H39B C39 H39C . . 109.5 ?
    C38 C40 H40A . . 109.5 ?
    C38 C40 H40B . . 109.5 ?
    H40A C40 H40B . . 109.5 ?
    C38 C40 H40C . . 109.5 ?
    H40A C40 H40C . . 109.5 ?
    H40B C40 H40C . . 109.5 ?
    C33 C38' C39' . . 118.6(15) ?
    C33 C38' C40' . . 105.7(19) ?
    C39' C38' C40' . . 111.7(17) ?
    C33 C38' H38' . . 106.8 ?
    C39' C38' H38' . . 106.8 ?
    C40' C38' H38' . . 106.8 ?
    C38' C39' H39D . . 109.5 ?
    C38' C39' H39E . . 109.5 ?
    H39D C39' H39E . . 109.5 ?
    C38' C39' H39F . . 109.5 ?
    H39D C39' H39F . . 109.5 ?
    H39E C39' H39F . . 109.5 ?
    C38' C40' H40D . . 109.5 ?
    C38' C40' H40E . . 109.5 ?
    H40D C40' H40E . . 109.5 ?
    C38' C40' H40F . . 109.5 ?
    H40D C40' H40F . . 109.5 ?
    H40E C40' H40F . . 109.5 ?
    C37 C41 C43 . . 111.57(19) ?
    C37 C41 C42 . . 110.96(19) ?
    C43 C41 C42 . . 111.2(2) ?
    C37 C41 H41 . . 107.6 ?
    C43 C41 H41 . . 107.6 ?
    C42 C41 H41 . . 107.6 ?
    C41 C42 H42A . . 109.5 ?
    C41 C42 H42B . . 109.5 ?
    H42A C42 H42B . . 109.5 ?
    C41 C42 H42C . . 109.5 ?
    H42A C42 H42C . . 109.5 ?
    H42B C42 H42C . . 109.5 ?
    C41 C43 H43A . . 109.5 ?
    C41 C43 H43B . . 109.5 ?
    H43A C43 H43B . . 109.5 ?
    C41 C43 H43C . . 109.5 ?
    H43A C43 H43C . . 109.5 ?
    H43B C43 H43C . . 109.5 ?
    N1 Cu1 C14 . . 179.4(2) ?
    C14 Cu1 N1' . . 174.9(19) ?
    C14 N3 C15 . . 125.23(16) ?
    C14 N3 C18 . . 118.45(14) ?
    C15 N3 C18 . . 116.27(15) ?
    C14 N4 C17 . . 125.30(15) ?
    C14 N4 C32 . . 117.68(14) ?
    C17 N4 C32 . . 116.56(15) ?




