# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_S
_database_code_depnum_ccdc_archive 'CCDC 1977255'
loop_
_audit_author_name
_audit_author_address
'Jinfang Zhang'
;Jiangnan University
China
;
_audit_update_record             
;
2020-01-13 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2015/6
_shelx_SHELXL_version_number     2015/6
_chemical_name_systematic        ?
_chemical_name_common            
Catena-[4,4'-((9H-fluoren-9-ylidene)methylene)dipyridine-Copper(I)]
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H48 Cu2 N8'
_chemical_formula_sum            'C74 H48 Cu2 N8'
_chemical_formula_weight         1176.28

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'

_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                   44.107(4)
_cell_length_b                   9.4987(8)
_cell_length_c                   30.597(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.471(4)
_cell_angle_gamma                90
_cell_volume                     12293(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9475
_cell_measurement_theta_min      3.0122
_cell_measurement_theta_max      68.2784

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             4848
_exptl_transmission_factor_min   0.6382
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    1.237
_shelx_estimated_absorpt_T_min   0.6382
_shelx_estimated_absorpt_T_max   0.7454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42681
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             11082
_reflns_number_gt                7024
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1214P)²+5.9425P] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.000067(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11082
_refine_ls_number_parameters     758
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.2362
_refine_ls_wR_factor_gt          0.1864
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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
Cu1 Cu 0.06143(2) 0.93669(6) 0.16640(3) 0.0599(2) Uani 1 1 d . . . . .
C1 C -0.07915(13) 1.1169(5) -0.07403(17) 0.0690(13) Uani 1 1 d . . . . .
H1 H -0.081863 1.206856 -0.086534 0.083 Uiso 1 1 calc R U . . .
N1 N -0.07229(9) 1.0129(4) -0.09849(14) 0.0609(9) Uani 1 1 d . . . . .
N3 N 0.10448(10) 0.4471(4) 0.27874(13) 0.0587(9) Uani 1 1 d . . . . .
C3 C -0.07863(9) 0.9668(4) -0.01148(15) 0.0522(9) Uani 1 1 d . . . . .
N5 N 0.13385(8) 0.3981(4) 0.19545(13) 0.0556(8) Uani 1 1 d . . . . .
C5 C -0.07000(14) 0.8842(5) -0.08057(19) 0.0745(14) Uani 1 1 d . . . . .
H5 H -0.066784 0.808854 -0.098144 0.089 Uiso 1 1 calc R U . . .
C8 C -0.03404(12) 0.8187(5) 0.0858(2) 0.0786(16) Uani 1 1 d . . . . .
H8 H -0.043917 0.733438 0.075687 0.094 Uiso 1 1 calc R U . . .
N8 N 0.06771(10) 0.1270(4) 0.18919(14) 0.0652(10) Uani 1 1 d . . . . .
N7 N 0.07665(9) 0.6274(4) 0.18603(13) 0.0603(9) Uani 1 1 d . . . . .
C7 C -0.00420(12) 0.8200(5) 0.1161(2) 0.0829(18) Uani 1 1 d . . . . .
H7 H 0.005434 0.734441 0.126388 0.099 Uiso 1 1 calc R U . . .
N6 N 0.26535(10) 0.2852(5) 0.09995(15) 0.0740(11) Uani 1 1 d . . . . .
C6 C -0.08096(9) 0.9465(4) 0.03603(15) 0.0502(9) Uani 1 1 d . . . . .
C9 C -0.04928(9) 0.9438(4) 0.07047(15) 0.0497(9) Uani 1 1 d . . . . .
Cu2 Cu 0.08577(2) 0.43388(6) 0.20358(2) 0.0565(2) Uani 1 1 d . . . . .
C2 C -0.08247(13) 1.0981(5) -0.03082(17) 0.0684(12) Uani 1 1 d . . . . .
H2 H -0.087287 1.174346 -0.014930 0.082 Uiso 1 1 calc R U . . .
N2 N 0.01133(8) 0.9373(3) 0.13123(15) 0.0581(9) Uani 1 1 d . . . . .
N4 N 0.22353(11) 0.4305(5) 0.49515(16) 0.0742(11) Uani 1 1 d . . . . .
C4 C -0.07214(14) 0.8571(5) -0.03733(19) 0.0745(14) Uani 1 1 d . . . . .
H4 H -0.069260 0.766148 -0.025596 0.089 Uiso 1 1 calc R U . . .
C10 C -0.03320(11) 1.0649(4) 0.08700(18) 0.0640(12) Uani 1 1 d . . . . .
H10 H -0.042249 1.152147 0.077549 0.077 Uiso 1 1 calc R U . . .
C11 C -0.00348(11) 1.0568(4) 0.11779(19) 0.0662(13) Uani 1 1 d . . . . .
H11 H 0.006575 1.140187 0.129629 0.079 Uiso 1 1 calc R U . . .
C12 C -0.10863(9) 0.9386(4) 0.04608(15) 0.0498(9) Uani 1 1 d . . . . .
C13 C -0.14082(10) 0.9328(4) 0.01348(16) 0.0543(9) Uani 1 1 d . . . . .
C15 C -0.18333(13) 0.9084(6) -0.0550(2) 0.0797(15) Uani 1 1 d . . . . .
H15 H -0.190330 0.895341 -0.086432 0.096 Uiso 1 1 calc R U . . .
C14 C -0.15122(11) 0.9159(6) -0.03342(17) 0.0682(12) Uani 1 1 d . . . . .
H14 H -0.136715 0.909567 -0.050261 0.082 Uiso 1 1 calc R U . . .
C16 C -0.20507(12) 0.9203(6) -0.0304(2) 0.0749(14) Uani 1 1 d . . . . .
H16 H -0.226566 0.918610 -0.045583 0.090 Uiso 1 1 calc R U . . .
C17 C -0.19533(11) 0.9346(5) 0.0164(2) 0.0676(12) Uani 1 1 d . . . . .
H17 H -0.210061 0.941123 0.032814 0.081 Uiso 1 1 calc R U . . .
C18 C -0.16319(10) 0.9391(4) 0.03848(17) 0.0563(10) Uani 1 1 d . . . . .
C19 C -0.14630(10) 0.9469(4) 0.08687(16) 0.0543(9) Uani 1 1 d . . . . .
C01H C 0.07309(15) 0.4755(5) 0.54733(19) 0.0717(13) Uani 1 1 d . . . . .
H01H H 0.053357 0.467490 0.552446 0.086 Uiso 1 1 calc R U . . .
C20 C -0.15800(13) 0.9574(6) 0.1244(2) 0.0756(14) Uani 1 1 d . . . . .
H20 H -0.179670 0.961440 0.120543 0.091 Uiso 1 1 calc R U . . .
C23 C -0.09289(12) 0.9468(5) 0.13580(17) 0.0608(11) Uani 1 1 d . . . . .
H23 H -0.071174 0.942911 0.140035 0.073 Uiso 1 1 calc R U . . .
C22 C -0.10494(14) 0.9570(5) 0.17272(19) 0.0746(14) Uani 1 1 d . . . . .
H22 H -0.091081 0.960732 0.201956 0.090 Uiso 1 1 calc R U . . .
C21 C -0.13712(14) 0.9617(6) 0.1672(2) 0.0772(14) Uani 1 1 d . . . . .
H21 H -0.144655 0.967786 0.192600 0.093 Uiso 1 1 calc R U . . .
C24 C -0.11376(10) 0.9425(4) 0.09226(15) 0.0523(9) Uani 1 1 d . . . . .
C27 C 0.11735(10) 0.4547(4) 0.37330(15) 0.0532(9) Uani 1 1 d . . . . .
C26 C 0.11365(16) 0.5753(5) 0.34765(17) 0.0792(16) Uani 1 1 d . . . . .
H26 H 0.115558 0.662818 0.361801 0.095 Uiso 1 1 calc R U . . .
C25 C 0.10716(15) 0.5670(5) 0.30132(17) 0.0760(15) Uani 1 1 d . . . . .
H25 H 0.104471 0.650452 0.284782 0.091 Uiso 1 1 calc R U . . .
C28 C 0.11600(13) 0.3285(4) 0.34993(16) 0.0657(12) Uani 1 1 d . . . . .
H28 H 0.119807 0.243494 0.365630 0.079 Uiso 1 1 calc R U . . .
C29 C 0.10892(13) 0.3313(5) 0.30310(16) 0.0691(13) Uani 1 1 d . . . . .
H29 H 0.107172 0.245753 0.287796 0.083 Uiso 1 1 calc R U . . .
C30 C 0.12445(10) 0.4592(4) 0.42429(14) 0.0513(9) Uani 1 1 d . . . . .
C31 C 0.21024(13) 0.5488(6) 0.4762(2) 0.0766(14) Uani 1 1 d . . . . .
H31 H 0.223116 0.627715 0.478934 0.092 Uiso 1 1 calc R U . . .
C32 C 0.17873(12) 0.5640(5) 0.4526(2) 0.0689(12) Uani 1 1 d . . . . .
H32 H 0.171179 0.649976 0.439385 0.083 Uiso 1 1 calc R U . . .
C33 C 0.15843(11) 0.4505(4) 0.44857(14) 0.0531(9) Uani 1 1 d . . . . .
C34 C 0.17238(12) 0.3256(5) 0.46800(16) 0.0648(11) Uani 1 1 d . . . . .
H34 H 0.160042 0.245219 0.466113 0.078 Uiso 1 1 calc R U . . .
C35 C 0.20427(13) 0.3196(6) 0.49003(17) 0.0706(13) Uani 1 1 d . . . . .
H35 H 0.212832 0.233597 0.501963 0.085 Uiso 1 1 calc R U . . .
C36 C 0.10129(11) 0.4662(4) 0.44501(15) 0.0542(9) Uani 1 1 d . . . . .
C37 C 0.06679(11) 0.4552(4) 0.42467(16) 0.0561(10) Uani 1 1 d . . . . .
C38 C 0.04781(12) 0.4470(5) 0.38001(18) 0.0661(12) Uani 1 1 d . . . . .
H38 H 0.056958 0.449439 0.356121 0.079 Uiso 1 1 calc R U . . .
C39 C 0.01522(14) 0.4351(5) 0.3708(2) 0.0776(14) Uani 1 1 d . . . . .
H39 H 0.002718 0.431425 0.340731 0.093 Uiso 1 1 calc R U . . .
C40 C 0.00122(15) 0.4288(6) 0.4055(2) 0.0844(16) Uani 1 1 d . . . . .
H40 H -0.020623 0.420231 0.398789 0.101 Uiso 1 1 calc R U . . .
C41 C 0.01970(14) 0.4351(5) 0.4507(2) 0.0774(15) Uani 1 1 d . . . . .
H41 H 0.010310 0.428815 0.474267 0.093 Uiso 1 1 calc R U . . .
C42 C 0.05193(12) 0.4507(4) 0.46017(18) 0.0607(11) Uani 1 1 d . . . . .
C43 C 0.07629(13) 0.4671(4) 0.50324(17) 0.0627(12) Uani 1 1 d . . . . .
C44 C 0.10004(16) 0.4959(6) 0.58315(19) 0.0801(15) Uani 1 1 d . . . . .
H44 H 0.098429 0.499291 0.612786 0.096 Uiso 1 1 calc R U . . .
C45 C 0.12912(16) 0.5113(7) 0.57569(19) 0.0852(16) Uani 1 1 d . . . . .
H45 H 0.146818 0.527980 0.600192 0.102 Uiso 1 1 calc R U . . .
C46 C 0.13245(15) 0.5020(6) 0.53148(18) 0.0771(14) Uani 1 1 d . . . . .
H46 H 0.152205 0.511881 0.526572 0.093 Uiso 1 1 calc R U . . .
C47 C 0.10596(12) 0.4780(4) 0.49543(15) 0.0572(10) Uani 1 1 d . . . . .
C48 C 0.15438(11) 0.5013(4) 0.20853(18) 0.0632(11) Uani 1 1 d . . . . .
H48 H 0.146725 0.589964 0.212782 0.076 Uiso 1 1 calc R U . . .
C49 C 0.18672(11) 0.4856(4) 0.21631(17) 0.0602(11) Uani 1 1 d . . . . .
H49 H 0.200229 0.561369 0.226459 0.072 Uiso 1 1 calc R U . . .
C50 C 0.19872(10) 0.3563(4) 0.20887(14) 0.0516(9) Uani 1 1 d . . . . .
C51 C 0.17734(10) 0.2485(4) 0.19246(16) 0.0563(10) Uani 1 1 d . . . . .
H51 H 0.184275 0.160962 0.185598 0.068 Uiso 1 1 calc R U . . .
C52 C 0.14534(10) 0.2735(5) 0.18645(17) 0.0609(11) Uani 1 1 d . . . . .
H52 H 0.131163 0.200381 0.175664 0.073 Uiso 1 1 calc R U . . .
C53 C 0.23343(9) 0.3366(4) 0.21944(14) 0.0497(9) Uani 1 1 d . . . . .
C54 C 0.24943(14) 0.3981(6) 0.10631(18) 0.0753(13) Uani 1 1 d . . . . .
H54 H 0.245233 0.466951 0.083790 0.090 Uiso 1 1 calc R U . . .
C55 C 0.23860(12) 0.4210(5) 0.14384(17) 0.0666(12) Uani 1 1 d . . . . .
H55 H 0.227199 0.501704 0.146069 0.080 Uiso 1 1 calc R U . . .
C56 C 0.24522(10) 0.3199(4) 0.17837(14) 0.0519(9) Uani 1 1 d . . . . .
C57 C 0.26133(12) 0.2018(5) 0.17179(17) 0.0671(12) Uani 1 1 d . . . . .
H57 H 0.265859 0.130691 0.193579 0.081 Uiso 1 1 calc R U . . .
C58 C 0.27075(13) 0.1892(6) 0.13274(19) 0.0754(14) Uani 1 1 d . . . . .
H58 H 0.281605 0.108127 0.129117 0.091 Uiso 1 1 calc R U . . .
C59 C 0.25242(10) 0.3361(4) 0.26265(14) 0.0513(9) Uani 1 1 d . . . . .
C60 C 0.24215(10) 0.3203(4) 0.30455(15) 0.0549(9) Uani 1 1 d . . . . .
C61 C 0.21286(12) 0.2974(6) 0.31246(18) 0.0689(12) Uani 1 1 d . . . . .
H61 H 0.194556 0.295205 0.288151 0.083 Uiso 1 1 calc R U . . .
C62 C 0.21111(14) 0.2780(6) 0.3566(2) 0.0791(15) Uani 1 1 d . . . . .
H62 H 0.191506 0.265296 0.361800 0.095 Uiso 1 1 calc R U . . .
C63 C 0.23790(15) 0.2774(6) 0.39269(19) 0.0805(15) Uani 1 1 d . . . . .
H63 H 0.236151 0.263732 0.421977 0.097 Uiso 1 1 calc R U . . .
C64 C 0.26733(13) 0.2965(6) 0.38660(17) 0.0708(12) Uani 1 1 d . . . . .
H64 H 0.285386 0.294733 0.411324 0.085 Uiso 1 1 calc R U . . .
C65 C 0.26954(11) 0.3187(5) 0.34238(15) 0.0582(10) Uani 1 1 d . . . . .
C66 C 0.29737(11) 0.3395(4) 0.32636(15) 0.0556(10) Uani 1 1 d . . . . .
C67 C 0.32881(11) 0.3509(5) 0.35046(17) 0.0662(12) Uani 1 1 d . . . . .
H67 H 0.335073 0.342400 0.382042 0.079 Uiso 1 1 calc R U . . .
C68 C 0.35096(12) 0.3751(6) 0.32706(18) 0.0712(13) Uani 1 1 d . . . . .
H68 H 0.372306 0.381337 0.342796 0.085 Uiso 1 1 calc R U . . .
C69 C 0.34124(11) 0.3901(6) 0.28034(17) 0.0661(12) Uani 1 1 d . . . . .
H69 H 0.356240 0.408919 0.265025 0.079 Uiso 1 1 calc R U . . .
C70 C 0.30968(11) 0.3778(5) 0.25549(17) 0.0613(11) Uani 1 1 d . . . . .
H70 H 0.303679 0.388157 0.223970 0.074 Uiso 1 1 calc R U . . .
C71 C 0.28719(10) 0.3500(4) 0.27820(15) 0.0524(9) Uani 1 1 d . . . . .
C72 C 0.07213(9) 0.7433(4) 0.17950(15) 0.0487(9) Uani 1 1 d . . . . .
C73 C 0.07131(10) 0.2443(4) 0.19409(15) 0.0529(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C72 1.910(4) . ?
Cu1 N8 1.929(4) 1_565 ?
Cu1 N2 2.166(3) . ?
Cu1 N1 2.311(4) 5_575 ?
C1 N1 1.325(6) . ?
C1 C2 1.382(7) . ?
C1 H1 0.9300 . ?
N1 C5 1.332(6) . ?
N3 C29 1.312(6) . ?
N3 C25 1.320(6) . ?
N3 Cu2 2.216(4) . ?
C3 C2 1.370(6) . ?
C3 C4 1.387(6) . ?
C3 C6 1.499(6) . ?
N5 C48 1.317(6) . ?
N5 C52 1.347(5) . ?
N5 Cu2 2.230(3) . ?
C5 C4 1.377(7) . ?
C5 H5 0.9300 . ?
C8 C7 1.378(7) . ?
C8 C9 1.380(6) . ?
C8 H8 0.9300 . ?
N8 C73 1.130(6) . ?
N7 C72 1.127(5) . ?
N7 Cu2 1.925(4) . ?
C7 N2 1.321(6) . ?
C7 H7 0.9300 . ?
N6 C54 1.326(7) . ?
N6 C58 1.326(7) . ?
C6 C12 1.343(6) . ?
C6 C9 1.493(6) . ?
C9 C10 1.370(6) . ?
Cu2 C73 1.905(4) . ?
C2 H2 0.9300 . ?
N2 C11 1.315(5) . ?
N4 C31 1.322(7) . ?
N4 C35 1.335(7) . ?
C4 H4 0.9300 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.487(6) . ?
C12 C24 1.493(6) . ?
C13 C14 1.386(7) . ?
C13 C18 1.411(6) . ?
C15 C16 1.382(8) . ?
C15 C14 1.385(7) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C16 C17 1.379(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.458(7) . ?
C19 C20 1.389(7) . ?
C19 C24 1.399(6) . ?
C01H C44 1.383(9) . ?
C01H C43 1.398(7) . ?
C01H H01H 0.9300 . ?
C20 C21 1.371(8) . ?
C20 H20 0.9300 . ?
C23 C22 1.382(7) . ?
C23 C24 1.389(7) . ?
C23 H23 0.9300 . ?
C22 C21 1.382(8) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C27 C26 1.372(6) . ?
C27 C28 1.389(6) . ?
C27 C30 1.502(6) . ?
C26 C25 1.366(7) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C28 C29 1.378(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C36 1.348(6) . ?
C30 C33 1.474(6) . ?
C31 C32 1.380(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.384(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.390(6) . ?
C34 C35 1.378(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.475(7) . ?
C36 C47 1.502(6) . ?
C37 C38 1.388(7) . ?
C37 C42 1.419(6) . ?
C38 C39 1.389(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.371(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.394(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.454(7) . ?
C43 C47 1.399(7) . ?
C44 C45 1.373(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.404(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.379(7) . ?
C46 H46 0.9300 . ?
C48 C49 1.386(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.381(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.386(6) . ?
C50 C53 1.484(6) . ?
C51 C52 1.391(6) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C59 1.350(6) . ?
C53 C56 1.498(6) . ?
C54 C55 1.380(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.396(6) . ?
C55 H55 0.9300 . ?
C56 C57 1.373(6) . ?
C57 C58 1.377(7) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C71 1.477(6) . ?
C59 C60 1.484(6) . ?
C60 C61 1.397(6) . ?
C60 C65 1.416(6) . ?
C61 C62 1.388(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.369(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.375(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.400(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.459(7) . ?
C66 C67 1.378(6) . ?
C66 C71 1.417(6) . ?
C67 C68 1.385(7) . ?
C67 H67 0.9300 . ?
C68 C69 1.378(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.389(6) . ?
C69 H69 0.9300 . ?
C70 C71 1.388(6) . ?
C70 H70 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C72 Cu1 N8 145.44(19) . 1_565 ?
C72 Cu1 N2 105.27(15) . . ?
N8 Cu1 N2 101.46(15) 1_565 . ?
C72 Cu1 N1 106.61(16) . 5_575 ?
N8 Cu1 N1 94.92(16) 1_565 5_575 ?
N2 Cu1 N1 89.72(15) . 5_575 ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 N1 C5 117.0(4) . . ?
C1 N1 Cu1 119.5(3) . 5_575 ?
C5 N1 Cu1 123.3(3) . 5_575 ?
C29 N3 C25 116.7(4) . . ?
C29 N3 Cu2 119.6(3) . . ?
C25 N3 Cu2 123.0(3) . . ?
C2 C3 C4 117.3(4) . . ?
C2 C3 C6 120.2(4) . . ?
C4 C3 C6 122.6(4) . . ?
C48 N5 C52 116.8(4) . . ?
C48 N5 Cu2 116.5(3) . . ?
C52 N5 Cu2 125.6(3) . . ?
N1 C5 C4 123.3(5) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C73 N8 Cu1 166.6(4) . 1_545 ?
C72 N7 Cu2 174.3(4) . . ?
N2 C7 C8 123.0(4) . . ?
N2 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C54 N6 C58 115.7(4) . . ?
C12 C6 C9 124.5(4) . . ?
C12 C6 C3 123.1(4) . . ?
C9 C6 C3 112.3(3) . . ?
C10 C9 C8 116.5(4) . . ?
C10 C9 C6 121.9(4) . . ?
C8 C9 C6 121.5(4) . . ?
C73 Cu2 N7 145.65(18) . . ?
C73 Cu2 N3 102.82(16) . . ?
N7 Cu2 N3 102.84(15) . . ?
C73 Cu2 N5 97.28(16) . . ?
N7 Cu2 N5 104.15(15) . . ?
N3 Cu2 N5 92.19(15) . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C11 N2 C7 117.1(4) . . ?
C11 N2 Cu1 120.3(3) . . ?
C7 N2 Cu1 121.8(3) . . ?
C31 N4 C35 115.5(5) . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N2 C11 C10 123.5(4) . . ?
N2 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C6 C12 C13 127.3(4) . . ?
C6 C12 C24 127.3(4) . . ?
C13 C12 C24 105.3(3) . . ?
C14 C13 C18 119.3(4) . . ?
C14 C13 C12 132.2(4) . . ?
C18 C13 C12 108.4(4) . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 118.9(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C13 120.6(5) . . ?
C17 C18 C19 130.8(4) . . ?
C13 C18 C19 108.6(4) . . ?
C20 C19 C24 120.9(5) . . ?
C20 C19 C18 129.8(4) . . ?
C24 C19 C18 109.3(4) . . ?
C44 C01H C43 118.3(5) . . ?
C44 C01H H01H 120.9 . . ?
C43 C01H H01H 120.9 . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C22 C23 C24 118.8(5) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C23 C22 C21 121.5(5) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C24 C19 119.4(4) . . ?
C23 C24 C12 132.2(4) . . ?
C19 C24 C12 108.4(4) . . ?
C26 C27 C28 116.5(4) . . ?
C26 C27 C30 121.8(4) . . ?
C28 C27 C30 121.7(4) . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
N3 C25 C26 123.7(4) . . ?
N3 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
N3 C29 C28 124.1(4) . . ?
N3 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?
C36 C30 C33 124.3(4) . . ?
C36 C30 C27 121.8(4) . . ?
C33 C30 C27 113.8(4) . . ?
N4 C31 C32 125.0(5) . . ?
N4 C31 H31 117.5 . . ?
C32 C31 H31 117.5 . . ?
C31 C32 C33 119.7(5) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 115.5(4) . . ?
C32 C33 C30 122.7(4) . . ?
C34 C33 C30 121.8(4) . . ?
C35 C34 C33 120.8(5) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
N4 C35 C34 123.5(5) . . ?
N4 C35 H35 118.2 . . ?
C34 C35 H35 118.2 . . ?
C30 C36 C37 128.8(4) . . ?
C30 C36 C47 125.8(4) . . ?
C37 C36 C47 105.3(4) . . ?
C38 C37 C42 118.1(4) . . ?
C38 C37 C36 132.9(4) . . ?
C42 C37 C36 108.9(4) . . ?
C37 C38 C39 120.3(5) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 120.9(6) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 120.1(6) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.5(5) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C37 121.0(5) . . ?
C41 C42 C43 131.1(5) . . ?
C37 C42 C43 107.9(4) . . ?
C01H C43 C47 121.1(5) . . ?
C01H C43 C42 129.1(5) . . ?
C47 C43 C42 109.9(4) . . ?
C45 C44 C01H 121.1(5) . . ?
C45 C44 H44 119.4 . . ?
C01H C44 H44 119.4 . . ?
C44 C45 C46 120.8(6) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C47 C46 C45 119.0(5) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C43 119.8(4) . . ?
C46 C47 C36 132.2(5) . . ?
C43 C47 C36 107.9(4) . . ?
N5 C48 C49 123.9(4) . . ?
N5 C48 H48 118.1 . . ?
C49 C48 H48 118.1 . . ?
C50 C49 C48 119.4(4) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 117.6(4) . . ?
C49 C50 C53 119.7(4) . . ?
C51 C50 C53 122.6(4) . . ?
C50 C51 C52 118.8(4) . . ?
C50 C51 H51 120.6 . . ?
C52 C51 H51 120.6 . . ?
N5 C52 C51 123.3(4) . . ?
N5 C52 H52 118.3 . . ?
C51 C52 H52 118.3 . . ?
C59 C53 C50 122.0(4) . . ?
C59 C53 C56 123.7(4) . . ?
C50 C53 C56 114.4(4) . . ?
N6 C54 C55 124.9(5) . . ?
N6 C54 H54 117.5 . . ?
C55 C54 H54 117.5 . . ?
C54 C55 C56 118.3(5) . . ?
C54 C55 H55 120.9 . . ?
C56 C55 H55 120.9 . . ?
C57 C56 C55 117.2(4) . . ?
C57 C56 C53 121.8(4) . . ?
C55 C56 C53 121.0(4) . . ?
C56 C57 C58 119.6(5) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
N6 C58 C57 124.3(5) . . ?
N6 C58 H58 117.9 . . ?
C57 C58 H58 117.9 . . ?
C53 C59 C71 127.9(4) . . ?
C53 C59 C60 126.2(4) . . ?
C71 C59 C60 105.9(4) . . ?
C61 C60 C65 118.2(4) . . ?
C61 C60 C59 133.6(4) . . ?
C65 C60 C59 108.0(4) . . ?
C62 C61 C60 119.9(5) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 120.8(5) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C64 121.5(5) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C63 C64 C65 118.6(5) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 H64 120.7 . . ?
C64 C65 C60 121.0(5) . . ?
C64 C65 C66 129.9(4) . . ?
C60 C65 C66 109.2(4) . . ?
C67 C66 C71 121.7(4) . . ?
C67 C66 C65 130.2(4) . . ?
C71 C66 C65 108.1(4) . . ?
C66 C67 C68 119.1(5) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C69 C68 C67 119.7(5) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 C70 121.9(5) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 H69 119.1 . . ?
C71 C70 C69 119.3(5) . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C70 C71 C66 118.2(4) . . ?
C70 C71 C59 132.8(4) . . ?
C66 C71 C59 108.8(4) . . ?
N7 C72 Cu1 176.0(4) . . ?
N8 C73 Cu2 168.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 N1 C5 3.0(8) . . . . ?
C2 C1 N1 Cu1 -172.6(4) . . . 5_575 ?
C1 N1 C5 C4 -4.8(9) . . . . ?
Cu1 N1 C5 C4 170.6(5) 5_575 . . . ?
C9 C8 C7 N2 -1.1(11) . . . . ?
C2 C3 C6 C12 79.4(6) . . . . ?
C4 C3 C6 C12 -101.7(6) . . . . ?
C2 C3 C6 C9 -97.6(5) . . . . ?
C4 C3 C6 C9 81.3(5) . . . . ?
C7 C8 C9 C10 -0.1(9) . . . . ?
C7 C8 C9 C6 177.1(5) . . . . ?
C12 C6 C9 C10 -95.8(6) . . . . ?
C3 C6 C9 C10 81.1(5) . . . . ?
C12 C6 C9 C8 87.1(6) . . . . ?
C3 C6 C9 C8 -96.0(5) . . . . ?
C4 C3 C2 C1 -1.3(8) . . . . ?
C6 C3 C2 C1 177.7(5) . . . . ?
N1 C1 C2 C3 0.0(9) . . . . ?
C8 C7 N2 C11 3.1(10) . . . . ?
C8 C7 N2 Cu1 -166.2(5) . . . . ?
N1 C5 C4 C3 3.5(9) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C6 C3 C4 C5 -179.2(5) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C6 C9 C10 C11 -177.9(5) . . . . ?
C7 N2 C11 C10 -4.0(9) . . . . ?
Cu1 N2 C11 C10 165.4(4) . . . . ?
C9 C10 C11 N2 2.9(9) . . . . ?
C9 C6 C12 C13 -176.3(4) . . . . ?
C3 C6 C12 C13 7.1(6) . . . . ?
C9 C6 C12 C24 7.6(6) . . . . ?
C3 C6 C12 C24 -169.0(4) . . . . ?
C6 C12 C13 C14 9.4(8) . . . . ?
C24 C12 C13 C14 -173.8(5) . . . . ?
C6 C12 C13 C18 -174.4(4) . . . . ?
C24 C12 C13 C18 2.4(4) . . . . ?
C16 C15 C14 C13 1.2(9) . . . . ?
C18 C13 C14 C15 1.3(7) . . . . ?
C12 C13 C14 C15 177.3(5) . . . . ?
C14 C15 C16 C17 -2.4(9) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
C16 C17 C18 C13 1.6(7) . . . . ?
C16 C17 C18 C19 -176.9(5) . . . . ?
C14 C13 C18 C17 -2.8(6) . . . . ?
C12 C13 C18 C17 -179.6(4) . . . . ?
C14 C13 C18 C19 176.0(4) . . . . ?
C12 C13 C18 C19 -0.8(5) . . . . ?
C17 C18 C19 C20 -2.7(8) . . . . ?
C13 C18 C19 C20 178.7(5) . . . . ?
C17 C18 C19 C24 177.4(4) . . . . ?
C13 C18 C19 C24 -1.3(5) . . . . ?
C24 C19 C20 C21 -0.8(7) . . . . ?
C18 C19 C20 C21 179.3(5) . . . . ?
C24 C23 C22 C21 0.6(7) . . . . ?
C19 C20 C21 C22 0.6(8) . . . . ?
C23 C22 C21 C20 -0.5(8) . . . . ?
C22 C23 C24 C19 -0.7(6) . . . . ?
C22 C23 C24 C12 176.7(4) . . . . ?
C20 C19 C24 C23 0.8(6) . . . . ?
C18 C19 C24 C23 -179.2(4) . . . . ?
C20 C19 C24 C12 -177.1(4) . . . . ?
C18 C19 C24 C12 2.8(4) . . . . ?
C6 C12 C24 C23 -4.1(7) . . . . ?
C13 C12 C24 C23 179.2(4) . . . . ?
C6 C12 C24 C19 173.6(4) . . . . ?
C13 C12 C24 C19 -3.2(4) . . . . ?
C28 C27 C26 C25 3.7(9) . . . . ?
C30 C27 C26 C25 -179.9(5) . . . . ?
C29 N3 C25 C26 -1.1(9) . . . . ?
Cu2 N3 C25 C26 168.9(5) . . . . ?
C27 C26 C25 N3 -0.9(10) . . . . ?
C26 C27 C28 C29 -4.5(8) . . . . ?
C30 C27 C28 C29 179.0(5) . . . . ?
C25 N3 C29 C28 0.1(9) . . . . ?
Cu2 N3 C29 C28 -170.2(4) . . . . ?
C27 C28 C29 N3 2.8(9) . . . . ?
C26 C27 C30 C36 87.4(6) . . . . ?
C28 C27 C30 C36 -96.3(5) . . . . ?
C26 C27 C30 C33 -94.5(6) . . . . ?
C28 C27 C30 C33 81.7(5) . . . . ?
C35 N4 C31 C32 0.6(9) . . . . ?
N4 C31 C32 C33 1.8(9) . . . . ?
C31 C32 C33 C34 -2.3(7) . . . . ?
C31 C32 C33 C30 179.4(5) . . . . ?
C36 C30 C33 C32 -104.4(5) . . . . ?
C27 C30 C33 C32 77.5(5) . . . . ?
C36 C30 C33 C34 77.4(6) . . . . ?
C27 C30 C33 C34 -100.7(5) . . . . ?
C32 C33 C34 C35 0.9(7) . . . . ?
C30 C33 C34 C35 179.2(4) . . . . ?
C31 N4 C35 C34 -2.2(8) . . . . ?
C33 C34 C35 N4 1.5(8) . . . . ?
C33 C30 C36 C37 -170.5(4) . . . . ?
C27 C30 C36 C37 7.3(7) . . . . ?
C33 C30 C36 C47 5.3(6) . . . . ?
C27 C30 C36 C47 -176.9(4) . . . . ?
C30 C36 C37 C38 -6.3(8) . . . . ?
C47 C36 C37 C38 177.2(5) . . . . ?
C30 C36 C37 C42 172.7(4) . . . . ?
C47 C36 C37 C42 -3.8(4) . . . . ?
C42 C37 C38 C39 0.1(6) . . . . ?
C36 C37 C38 C39 179.0(4) . . . . ?
C37 C38 C39 C40 -1.2(8) . . . . ?
C38 C39 C40 C41 0.4(8) . . . . ?
C39 C40 C41 C42 1.4(8) . . . . ?
C40 C41 C42 C37 -2.4(7) . . . . ?
C40 C41 C42 C43 176.6(5) . . . . ?
C38 C37 C42 C41 1.7(6) . . . . ?
C36 C37 C42 C41 -177.5(4) . . . . ?
C38 C37 C42 C43 -177.5(4) . . . . ?
C36 C37 C42 C43 3.3(4) . . . . ?
C44 C01H C43 C47 0.5(7) . . . . ?
C44 C01H C43 C42 -177.9(5) . . . . ?
C41 C42 C43 C01H -2.1(8) . . . . ?
C37 C42 C43 C01H 177.0(4) . . . . ?
C41 C42 C43 C47 179.4(5) . . . . ?
C37 C42 C43 C47 -1.5(5) . . . . ?
C43 C01H C44 C45 1.6(8) . . . . ?
C01H C44 C45 C46 -2.1(9) . . . . ?
C44 C45 C46 C47 0.4(9) . . . . ?
C45 C46 C47 C43 1.7(8) . . . . ?
C45 C46 C47 C36 178.3(5) . . . . ?
C01H C43 C47 C46 -2.1(7) . . . . ?
C42 C43 C47 C46 176.5(4) . . . . ?
C01H C43 C47 C36 -179.5(4) . . . . ?
C42 C43 C47 C36 -0.9(5) . . . . ?
C30 C36 C47 C46 9.3(8) . . . . ?
C37 C36 C47 C46 -174.1(5) . . . . ?
C30 C36 C47 C43 -173.8(4) . . . . ?
C37 C36 C47 C43 2.9(4) . . . . ?
C52 N5 C48 C49 -4.5(7) . . . . ?
Cu2 N5 C48 C49 163.8(4) . . . . ?
N5 C48 C49 C50 2.1(8) . . . . ?
C48 C49 C50 C51 1.9(7) . . . . ?
C48 C49 C50 C53 -176.8(4) . . . . ?
C49 C50 C51 C52 -3.0(7) . . . . ?
C53 C50 C51 C52 175.6(4) . . . . ?
C48 N5 C52 C51 3.2(7) . . . . ?
Cu2 N5 C52 C51 -163.9(4) . . . . ?
C50 C51 C52 N5 0.5(7) . . . . ?
C49 C50 C53 C59 69.3(6) . . . . ?
C51 C50 C53 C59 -109.3(5) . . . . ?
C49 C50 C53 C56 -109.8(5) . . . . ?
C51 C50 C53 C56 71.6(5) . . . . ?
C58 N6 C54 C55 0.2(8) . . . . ?
N6 C54 C55 C56 1.2(9) . . . . ?
C54 C55 C56 C57 -2.0(7) . . . . ?
C54 C55 C56 C53 -178.4(4) . . . . ?
C59 C53 C56 C57 59.9(6) . . . . ?
C50 C53 C56 C57 -121.0(5) . . . . ?
C59 C53 C56 C55 -123.8(5) . . . . ?
C50 C53 C56 C55 55.3(5) . . . . ?
C55 C56 C57 C58 1.4(7) . . . . ?
C53 C56 C57 C58 177.8(4) . . . . ?
C54 N6 C58 C57 -0.9(8) . . . . ?
C56 C57 C58 N6 0.1(8) . . . . ?
C50 C53 C59 C71 -164.9(4) . . . . ?
C56 C53 C59 C71 14.1(7) . . . . ?
C50 C53 C59 C60 15.5(6) . . . . ?
C56 C53 C59 C60 -165.5(4) . . . . ?
C53 C59 C60 C61 2.8(8) . . . . ?
C71 C59 C60 C61 -176.9(5) . . . . ?
C53 C59 C60 C65 177.2(4) . . . . ?
C71 C59 C60 C65 -2.5(5) . . . . ?
C65 C60 C61 C62 1.9(7) . . . . ?
C59 C60 C61 C62 175.8(5) . . . . ?
C60 C61 C62 C63 -1.7(9) . . . . ?
C61 C62 C63 C64 0.3(9) . . . . ?
C62 C63 C64 C65 0.8(9) . . . . ?
C63 C64 C65 C60 -0.6(8) . . . . ?
C63 C64 C65 C66 -178.9(5) . . . . ?
C61 C60 C65 C64 -0.8(7) . . . . ?
C59 C60 C65 C64 -176.2(4) . . . . ?
C61 C60 C65 C66 177.9(4) . . . . ?
C59 C60 C65 C66 2.5(5) . . . . ?
C64 C65 C66 C67 -4.2(8) . . . . ?
C60 C65 C66 C67 177.3(5) . . . . ?
C64 C65 C66 C71 176.9(5) . . . . ?
C60 C65 C66 C71 -1.6(5) . . . . ?
C71 C66 C67 C68 0.9(7) . . . . ?
C65 C66 C67 C68 -177.9(5) . . . . ?
C66 C67 C68 C69 1.2(8) . . . . ?
C67 C68 C69 C70 -1.7(8) . . . . ?
C68 C69 C70 C71 0.1(8) . . . . ?
C69 C70 C71 C66 1.9(7) . . . . ?
C69 C70 C71 C59 177.5(5) . . . . ?
C67 C66 C71 C70 -2.4(6) . . . . ?
C65 C66 C71 C70 176.6(4) . . . . ?
C67 C66 C71 C59 -179.0(4) . . . . ?
C65 C66 C71 C59 0.0(5) . . . . ?
C53 C59 C71 C70 5.9(8) . . . . ?
C60 C59 C71 C70 -174.4(5) . . . . ?
C53 C59 C71 C66 -178.2(4) . . . . ?
C60 C59 C71 C66 1.5(4) . . . . ?
Cu1 N8 C73 Cu2 -82(3) 1_545 . . . ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 1977256'
loop_
_audit_author_name
_audit_author_address
'Jinfang Zhang'
;Jiangnan University
China
;
_audit_update_record             
;
2020-01-13 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2015/6
_shelx_SHELXL_version_number     2015/6
_chemical_name_systematic        ?
_chemical_name_common            
Catena-[4,4'-((9H-fluoren-9-ylidene)methylene)dipyridine-Copper(I)]
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H38 Cu2 N6 O S'
_chemical_formula_sum            'C52 H38 Cu2 N6 O S'
_chemical_formula_weight         922.02

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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           66
_space_group_name_H-M_alt        'C c c m'
_space_group_name_Hall           '-C 2 2c'

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

_cell_length_a                   21.762(2)
_cell_length_b                   21.7317(16)
_cell_length_c                   9.6199(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4549.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5620
_cell_measurement_theta_min      2.9605
_cell_measurement_theta_max      26.4039

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   0.6382
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.026
_shelx_estimated_absorpt_T_min   0.6382
_shelx_estimated_absorpt_T_max   0.7454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16965
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.324
_diffrn_reflns_theta_max         25.161
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2179
_reflns_number_gt                2129
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1225P)²+15.9291P] 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         2179
_refine_ls_number_parameters     180
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1942
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47108(5) 0.27450(5) 0.500000 0.0471(3) Uani 1 2 d S T P . .
N1' N 0.4977(6) 0.2803(5) 0.6817(12) 0.0325(13) Uiso 0.5 1 d . . P A -1
C1' C 0.5056(7) 0.2731(7) 0.8005(14) 0.0325(13) Uiso 0.5 1 d . . P A -1
N2 N 0.4168(3) 0.1871(3) 0.500000 0.0394(14) Uani 1 2 d S T P A .
N3 N 0.1086(3) 0.1652(3) 0.500000 0.0379(14) Uani 1 2 d S T P . .
C1 C 0.1346(3) 0.1452(3) 0.3823(6) 0.0484(13) Uani 1 1 d . U . . .
H1 H 0.115970 0.156570 0.296830 0.058 Uiso 1 1 calc R U . . .
C2 C 0.1862(3) 0.1095(3) 0.3772(6) 0.0477(13) Uani 1 1 d . U . . .
H2 H 0.203447 0.098349 0.290082 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2133(3) 0.0895(4) 0.500000 0.0351(16) Uani 1 2 d S T P . .
C4 C 0.2715(3) 0.0550(4) 0.500000 0.0345(18) Uani 1 2 d S T P . .
C5 C 0.3257(3) 0.0970(4) 0.500000 0.0377(16) Uani 1 2 d S T P . .
C6 C 0.3504(3) 0.1189(3) 0.3776(6) 0.0534(14) Uani 1 1 d . U . . .
H6 H 0.336352 0.103698 0.290643 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3960(3) 0.1634(3) 0.3832(7) 0.0532(14) Uani 1 1 d . U . . .
H7 H 0.413107 0.177566 0.298209 0.064 Uiso 1 1 calc R U . A .
C8 C 0.2763(3) -0.0053(4) 0.500000 0.0364(18) Uani 1 2 d S T P . .
C9 C 0.3337(3) -0.0443(4) 0.500000 0.0425(18) Uani 1 2 d S T P . .
C10 C 0.3927(6) -0.0302(5) 0.500000 0.067(3) Uani 1 2 d S TU P . .
H10 H 0.404709 0.011852 0.500000 0.080 Uiso 1 2 calc R U P . .
C11 C 0.4376(5) -0.0756(6) 0.500000 0.070(3) Uani 1 2 d S TU P . .
H11 H 0.479850 -0.064686 0.500000 0.084 Uiso 1 2 calc R U P . .
C12 C 0.4205(5) -0.1354(5) 0.500000 0.063(2) Uani 1 2 d S TU P . .
H12 H 0.451246 -0.166428 0.500000 0.075 Uiso 1 2 calc R U P . .
C13 C 0.3614(4) -0.1516(5) 0.500000 0.054(2) Uani 1 2 d S TU P . .
H13 H 0.349778 -0.193710 0.500000 0.065 Uiso 1 2 calc R U P . .
C14 C 0.3167(4) -0.1051(4) 0.500000 0.0383(16) Uani 1 2 d S T P . .
C15 C 0.2490(4) -0.1098(4) 0.500000 0.0384(16) Uani 1 2 d S T P . .
C16 C 0.2125(5) -0.1624(5) 0.500000 0.057(2) Uani 1 2 d S TU P . .
H16 H 0.230246 -0.202376 0.500000 0.069 Uiso 1 2 calc R U P . .
C17 C 0.1495(5) -0.1544(5) 0.500000 0.057(2) Uani 1 2 d S TU P . .
H17 H 0.122969 -0.189143 0.500000 0.068 Uiso 1 2 calc R U P . .
C18 C 0.1254(5) -0.0959(5) 0.500000 0.061(2) Uani 1 2 d S TU P . .
H18 H 0.082017 -0.091123 0.500000 0.073 Uiso 1 2 calc R U P . .
C19 C 0.1618(4) -0.0441(4) 0.500000 0.0427(17) Uani 1 2 d S T P . .
H19 H 0.144018 -0.004129 0.500000 0.051 Uiso 1 2 calc R U P . .
C20 C 0.2253(3) -0.0517(4) 0.500000 0.0335(18) Uani 1 2 d S T P . .
S1A S 0.0331(3) 0.0100(4) 0.2858(6) 0.0535(17) Uani 0.25 1 d D . P B -1
C1A C 0.007(2) -0.0616(10) 0.234(6) 0.065(10) Uiso 0.25 1 d D . P B -1
H1AA H 0.016637 -0.067717 0.135469 0.098 Uiso 0.25 1 calc R U P B -1
H1AB H 0.027659 -0.093485 0.289302 0.098 Uiso 0.25 1 calc R U P B -1
H1AC H -0.037300 -0.064135 0.248259 0.098 Uiso 0.25 1 calc R U P B -1
C2A C -0.0247(14) 0.0489(19) 0.199(3) 0.059(8) Uiso 0.25 1 d D . P B -1
H2AA H -0.018066 0.045559 0.098421 0.088 Uiso 0.25 1 calc R U P B -1
H2AB H -0.064551 0.030896 0.222997 0.088 Uiso 0.25 1 calc R U P B -1
H2AC H -0.024116 0.092390 0.226072 0.088 Uiso 0.25 1 calc R U P B -1
O1A O 0.0182(9) 0.0183(10) 0.437(2) 0.065(5) Uiso 0.25 1 d . . P B -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
Cu1 N1' 1.846(12) . ?
Cu1 N3 2.174(6) 13_556 ?
Cu1 N2 2.237(7) . ?
N1' C1' 1.167(11) . ?
N2 C7 1.316(7) 10_556 ?
N2 C7 1.316(7) . ?
N3 C1 1.338(7) . ?
N3 C1 1.338(7) 10_556 ?
C1 C2 1.365(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.473(10) . ?
C4 C8 1.314(14) . ?
C4 C5 1.492(10) . ?
C5 C6 1.379(7) 10_556 ?
C5 C6 1.379(7) . ?
C6 C7 1.387(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C20 1.499(10) . ?
C8 C9 1.511(10) . ?
C9 C10 1.320(15) . ?
C9 C14 1.371(13) . ?
C10 C11 1.387(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.351(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.335(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.477(11) . ?
C15 C20 1.364(12) . ?
C15 C16 1.393(14) . ?
C16 C17 1.382(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(11) . ?
C19 H19 0.9500 . ?
S1A O1A 1.50(2) . ?
S1A C1A 1.73(2) . ?
S1A C2A 1.73(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 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
N1' Cu1 N3 102.1(4) . 13_556 ?
N1' Cu1 N2 102.9(4) . . ?
N3 Cu1 N2 95.2(2) 13_556 . ?
C1' N1' Cu1 164.8(12) . . ?
C7 N2 C7 117.2(7) 10_556 . ?
C7 N2 Cu1 120.9(4) 10_556 . ?
C7 N2 Cu1 120.9(4) . . ?
C1 N3 C1 115.6(7) . 10_556 ?
C1 N3 Cu1 122.2(3) . 13_556 ?
C1 N3 Cu1 122.2(3) 10_556 13_556 ?
N3 C1 C2 124.2(6) . . ?
N3 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 119.7(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C2 116.4(7) 10_556 . ?
C2 C3 C4 121.6(3) 10_556 . ?
C2 C3 C4 121.6(3) . . ?
C8 C4 C3 125.1(7) . . ?
C8 C4 C5 123.3(6) . . ?
C3 C4 C5 111.6(7) . . ?
C6 C5 C6 117.3(7) 10_556 . ?
C6 C5 C4 121.3(4) 10_556 . ?
C6 C5 C4 121.3(4) . . ?
C5 C6 C7 119.1(6) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
N2 C7 C6 123.5(6) . . ?
N2 C7 H7 118.2 . . ?
C6 C7 H7 118.2 . . ?
C4 C8 C20 127.8(6) . . ?
C4 C8 C9 128.6(6) . . ?
C20 C8 C9 103.6(7) . . ?
C10 C9 C14 119.1(8) . . ?
C10 C9 C8 132.5(9) . . ?
C14 C9 C8 108.4(7) . . ?
C9 C10 C11 121.3(11) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 119.4(12) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 121.2(11) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 118.6(9) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C9 C14 C13 120.5(8) . . ?
C9 C14 C15 109.7(6) . . ?
C13 C14 C15 129.9(8) . . ?
C20 C15 C16 123.0(8) . . ?
C20 C15 C14 108.2(6) . . ?
C16 C15 C14 128.8(8) . . ?
C17 C16 C15 117.5(10) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C18 C17 C16 119.7(10) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 122.5(10) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 118.2(9) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
C15 C20 C19 119.1(7) . . ?
C15 C20 C8 110.0(6) . . ?
C19 C20 C8 130.9(8) . . ?
O1A S1A C1A 109(2) . . ?
O1A S1A C2A 104.6(15) . . ?
C1A S1A C2A 94(2) . . ?
S1A C1A H1AA 109.5 . . ?
S1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
S1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
S1A C2A H2AA 109.5 . . ?
S1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
S1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 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
N3 Cu1 N1' C1' 89(4) 13_556 . . . ?
N2 Cu1 N1' C1' -9(4) . . . . ?
C1 N3 C1 C2 -3.5(11) 10_556 . . . ?
Cu1 N3 C1 C2 177.1(5) 13_556 . . . ?
N3 C1 C2 C3 2.9(10) . . . . ?
C1 C2 C3 C2 -1.9(12) . . . 10_556 ?
C1 C2 C3 C4 -175.2(7) . . . . ?
C2 C3 C4 C8 93.5(7) 10_556 . . . ?
C2 C3 C4 C8 -93.5(7) . . . . ?
C2 C3 C4 C5 -86.5(7) 10_556 . . . ?
C2 C3 C4 C5 86.5(7) . . . . ?
C8 C4 C5 C6 -92.2(6) . . . 10_556 ?
C3 C4 C5 C6 87.8(6) . . . 10_556 ?
C8 C4 C5 C6 92.2(6) . . . . ?
C3 C4 C5 C6 -87.8(6) . . . . ?
C6 C5 C6 C7 -3.2(12) 10_556 . . . ?
C4 C5 C6 C7 172.5(6) . . . . ?
C7 N2 C7 C6 5.2(13) 10_556 . . . ?
Cu1 N2 C7 C6 -163.7(5) . . . . ?
C5 C6 C7 N2 -1.1(11) . . . . ?
C3 C4 C8 C20 0.0 . . . . ?
C5 C4 C8 C20 180.0 . . . . ?
C3 C4 C8 C9 180.0 . . . . ?
C5 C4 C8 C9 0.0 . . . . ?
C4 C8 C9 C10 0.0 . . . . ?
C20 C8 C9 C10 180.0 . . . . ?
C4 C8 C9 C14 180.0 . . . . ?
C20 C8 C9 C14 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C11 180.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C8 C9 C14 C13 180.0 . . . . ?
C10 C9 C14 C15 180.0 . . . . ?
C8 C9 C14 C15 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C12 C13 C14 C15 180.0 . . . . ?
C9 C14 C15 C20 0.0 . . . . ?
C13 C14 C15 C20 180.0 . . . . ?
C9 C14 C15 C16 180.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C17 180.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C14 C15 C20 C19 180.0 . . . . ?
C16 C15 C20 C8 180.0 . . . . ?
C14 C15 C20 C8 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C18 C19 C20 C8 180.0 . . . . ?
C4 C8 C20 C15 180.0 . . . . ?
C9 C8 C20 C15 0.0 . . . . ?
C4 C8 C20 C19 0.0 . . . . ?
C9 C8 C20 C19 180.0 . . . . ?

_refine_diff_density_max         0.997
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_S_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1977257'
loop_
_audit_author_name
_audit_author_address
'Jinfang Zhang'
;Jiangnan University
China
;
_audit_update_record             
;
2020-01-13 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            
Catena-[4,4'-((9H-fluoren-9-ylidene)methylene)dipyridine-Copper(I)]
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H29 N4 O2 Cu'
_chemical_formula_sum            'C30 H29 Cu N4 O2'
_chemical_formula_weight         541.11

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.0848(19)
_cell_length_b                   15.239(3)
_cell_length_c                   19.032(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2634.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5271
_cell_measurement_theta_min      3.1002
_cell_measurement_theta_max      26.2183
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   0.6609
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.863
_shelx_estimated_absorpt_T_min   0.6609
_shelx_estimated_absorpt_T_max   0.7454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14579
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.100
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5378
_reflns_number_gt                4336
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+2.0726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5378
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.57651(7) 0.22488(4) -0.05062(3) 0.02679(16) Uani 1 1 d . . . . .
N1 N -0.5379(4) 0.2666(3) -0.15620(19) 0.0241(9) Uani 1 1 d . . . . .
N2 N -0.4297(5) 0.5879(2) -0.4198(2) 0.0257(8) Uani 1 1 d . . . . .
N3 N -0.3804(5) 0.2437(3) -0.0107(2) 0.0310(11) Uani 1 1 d . . . . .
C1 C -0.5527(6) 0.5527(3) -0.3951(3) 0.0363(13) Uani 1 1 d . . . . .
H1 H -0.635025 0.590074 -0.387904 0.044 Uiso 1 1 calc R U . . .
C2 C -0.5679(7) 0.4646(3) -0.3792(3) 0.0344(12) Uani 1 1 d . . . . .
H2 H -0.657072 0.442967 -0.359725 0.041 Uiso 1 1 calc R U . . .
C3 C -0.3155(6) 0.5339(3) -0.4297(3) 0.0265(12) Uani 1 1 d . . . . .
H3 H -0.225315 0.558108 -0.445893 0.032 Uiso 1 1 calc R U . . .
C4 C -0.3225(6) 0.4450(3) -0.4177(3) 0.0271(11) Uani 1 1 d . . . . .
H4 H -0.239395 0.408897 -0.426769 0.032 Uiso 1 1 calc R U . . .
C5 C -0.4512(5) 0.4085(3) -0.3922(2) 0.0232(11) Uani 1 1 d . . . . .
C6 C -0.4591(5) 0.3129(3) -0.3753(2) 0.0233(11) Uani 1 1 d . . . . .
C7 C -0.4492(5) 0.2496(3) -0.4240(2) 0.0232(11) Uani 1 1 d . . . . .
C8 C -0.4810(5) 0.2953(3) -0.2990(2) 0.0210(10) Uani 1 1 d . . . . .
C9 C -0.6188(5) 0.2673(4) -0.2759(2) 0.0307(12) Uani 1 1 d . . . . .
H9 H -0.696088 0.256766 -0.308410 0.037 Uiso 1 1 calc R U . . .
C10 C -0.6408(6) 0.2553(3) -0.2048(3) 0.0327(13) Uani 1 1 d . . . . .
H10 H -0.736010 0.237682 -0.189688 0.039 Uiso 1 1 calc R U . . .
C11 C -0.4052(6) 0.2935(3) -0.1790(2) 0.0283(11) Uani 1 1 d . . . . .
H11 H -0.329019 0.301829 -0.145479 0.034 Uiso 1 1 calc R U . . .
C12 C -0.3748(5) 0.3095(3) -0.2492(3) 0.0295(12) Uani 1 1 d . . . . .
H12 H -0.280393 0.330314 -0.262820 0.035 Uiso 1 1 calc R U . . .
C13 C -0.4625(5) 0.2591(3) -0.5018(3) 0.0254(11) Uani 1 1 d . . . . .
C14 C -0.5039(6) 0.3300(3) -0.5429(3) 0.0330(12) Uani 1 1 d . . . . .
H14 H -0.521028 0.385803 -0.522284 0.040 Uiso 1 1 calc R U . . .
C15 C -0.5199(6) 0.3179(4) -0.6150(3) 0.0366(14) Uani 1 1 d . . . . .
H15 H -0.548325 0.366055 -0.643603 0.044 Uiso 1 1 calc R U . . .
C16 C -0.4952(6) 0.2374(4) -0.6455(3) 0.0374(14) Uani 1 1 d . . . . .
H16 H -0.503743 0.231181 -0.694984 0.045 Uiso 1 1 calc R U . . .
C17 C -0.4582(6) 0.1654(4) -0.6049(3) 0.0349(13) Uani 1 1 d . . . . .
H17 H -0.443533 0.109586 -0.626001 0.042 Uiso 1 1 calc R U . . .
C18 C -0.4430(6) 0.1761(3) -0.5331(2) 0.0285(11) Uani 1 1 d . . . . .
C19 C -0.4142(6) 0.1117(3) -0.4775(3) 0.0286(11) Uani 1 1 d . . . . .
C20 C -0.4206(6) 0.1539(3) -0.4122(2) 0.0258(10) Uani 1 1 d . . . . .
C21 C -0.3905(6) 0.1072(3) -0.3514(3) 0.0327(13) Uani 1 1 d . . . . .
H21 H -0.392662 0.135376 -0.306903 0.039 Uiso 1 1 calc R U . . .
C22 C -0.3570(7) 0.0184(3) -0.3565(3) 0.0405(14) Uani 1 1 d . . . . .
H22 H -0.336131 -0.014132 -0.315102 0.049 Uiso 1 1 calc R U . . .
C23 C -0.3536(7) -0.0234(4) -0.4213(3) 0.0427(16) Uani 1 1 d . . . . .
H23 H -0.331046 -0.084160 -0.423739 0.051 Uiso 1 1 calc R U . . .
C24 C -0.3830(6) 0.0228(4) -0.4824(3) 0.0369(14) Uani 1 1 d . . . . .
H24 H -0.381743 -0.005759 -0.526796 0.044 Uiso 1 1 calc R U . . .
C31 C -0.7651(6) 0.2469(3) -0.0133(2) 0.0224(11) Uani 1 1 d . . . . .
C1A C 0.2521(8) -0.0107(6) -0.3957(4) 0.061(2) Uani 1 1 d . . . . .
H1AA H 0.219984 -0.057877 -0.427116 0.092 Uiso 1 1 calc R U . . .
H1AB H 0.358061 -0.015973 -0.387108 0.092 Uiso 1 1 calc R U . . .
H1AC H 0.231237 0.046236 -0.417514 0.092 Uiso 1 1 calc R U . . .
C2A C 0.2416(9) 0.0389(5) -0.2662(4) 0.060(2) Uani 1 1 d . . . . .
H2AA H 0.196108 0.021591 -0.221642 0.090 Uiso 1 1 calc R U . . .
H2AB H 0.223463 0.101404 -0.274708 0.090 Uiso 1 1 calc R U . . .
H2AC H 0.347888 0.028283 -0.263982 0.090 Uiso 1 1 calc R U . . .
C3A C 0.0614(13) -0.0561(6) -0.3155(5) 0.090(3) Uani 1 1 d . . . . .
C4A C 0.0015(9) -0.1096(5) -0.3776(4) 0.067(2) Uani 1 1 d . . . . .
H4AA H -0.033949 -0.069635 -0.414200 0.101 Uiso 1 1 calc R U . . .
H4AB H -0.079937 -0.146704 -0.361469 0.101 Uiso 1 1 calc R U . . .
H4AC H 0.080027 -0.146660 -0.396683 0.101 Uiso 1 1 calc R U . . .
N1A N 0.1723(8) -0.0173(5) -0.3285(4) 0.087(3) Uani 1 1 d . . . . .
O1A O -0.0036(7) -0.0535(4) -0.2564(3) 0.0765(17) Uani 1 1 d . . . . .
C1B C 0.0621(9) -0.3577(5) -0.3462(4) 0.071(2) Uani 1 1 d . . . . .
H1BA H 0.097289 -0.324867 -0.305293 0.107 Uiso 1 1 calc R U . . .
H1BB H -0.045733 -0.356042 -0.347560 0.107 Uiso 1 1 calc R U . . .
H1BC H 0.101536 -0.331227 -0.389200 0.107 Uiso 1 1 calc R U . . .
O1B O 0.1078(8) -0.4420(4) -0.3416(4) 0.120(3) Uani 1 1 d . . . . .
H1B H 0.103180 -0.458072 -0.300475 0.180 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C31 1.885(5) . ?
Cu1 N3 1.959(5) . ?
Cu1 N1 2.136(4) . ?
Cu1 N2 2.162(4) 4_444 ?
N1 C10 1.327(6) . ?
N1 C11 1.345(6) . ?
N2 C1 1.325(7) . ?
N2 C3 1.338(6) . ?
N3 C31 1.151(5) 3 ?
C1 C2 1.382(7) . ?
C1 H1 0.9500 . ?
C2 C5 1.385(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.495(6) . ?
C6 C7 1.341(7) . ?
C6 C8 1.490(6) . ?
C7 C13 1.492(6) . ?
C7 C20 1.498(6) . ?
C8 C12 1.369(7) . ?
C8 C9 1.394(7) . ?
C9 C10 1.379(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.387(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.386(7) . ?
C13 C18 1.409(7) . ?
C14 C15 1.391(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.467(7) . ?
C19 C24 1.386(7) . ?
C19 C20 1.401(7) . ?
C20 C21 1.385(7) . ?
C21 C22 1.390(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C1A N1A 1.473(10) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A N1A 1.592(11) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A N1A 1.195(12) . ?
C3A O1A 1.272(10) . ?
C3A C4A 1.534(12) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C1B O1B 1.352(8) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
O1B H1B 0.8214 . ?

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
C31 Cu1 N3 130.91(17) . . ?
C31 Cu1 N1 116.78(17) . . ?
N3 Cu1 N1 99.91(16) . . ?
C31 Cu1 N2 107.10(18) . 4_444 ?
N3 Cu1 N2 102.63(17) . 4_444 ?
N1 Cu1 N2 92.14(15) . 4_444 ?
C10 N1 C11 116.5(4) . . ?
C10 N1 Cu1 120.1(3) . . ?
C11 N1 Cu1 122.8(3) . . ?
C1 N2 C3 117.0(4) . . ?
C1 N2 Cu1 120.4(3) . 4_454 ?
C3 N2 Cu1 122.4(3) . 4_454 ?
C31 N3 Cu1 178.6(4) 3 . ?
N2 C1 C2 123.7(5) . . ?
N2 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C5 118.9(5) . . ?
C1 C2 H2 120.5 . . ?
C5 C2 H2 120.5 . . ?
N2 C3 C4 123.1(5) . . ?
N2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C2 117.6(4) . . ?
C4 C5 C6 120.6(4) . . ?
C2 C5 C6 121.8(4) . . ?
C7 C6 C8 123.6(4) . . ?
C7 C6 C5 123.3(4) . . ?
C8 C6 C5 113.0(4) . . ?
C6 C7 C13 127.6(4) . . ?
C6 C7 C20 127.4(4) . . ?
C13 C7 C20 104.9(4) . . ?
C12 C8 C9 117.6(4) . . ?
C12 C8 C6 123.5(4) . . ?
C9 C8 C6 118.8(4) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N1 C10 C9 124.4(4) . . ?
N1 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
N1 C11 C12 122.9(4) . . ?
N1 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C8 C12 C11 119.9(5) . . ?
C8 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C18 119.6(4) . . ?
C14 C13 C7 131.2(5) . . ?
C18 C13 C7 108.8(4) . . ?
C13 C14 C15 118.8(5) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 118.8(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C18 C13 120.7(5) . . ?
C17 C18 C19 130.6(5) . . ?
C13 C18 C19 108.6(4) . . ?
C24 C19 C20 121.1(5) . . ?
C24 C19 C18 129.9(5) . . ?
C20 C19 C18 109.0(4) . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 C7 131.3(4) . . ?
C19 C20 C7 108.7(4) . . ?
C20 C21 C22 119.0(5) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C19 C24 C23 118.6(5) . . ?
C19 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N3 C31 Cu1 176.7(4) 3_455 . ?
N1A C1A H1AA 109.5 . . ?
N1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
N1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
N1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N1A C3A O1A 124.0(11) . . ?
N1A C3A C4A 113.8(9) . . ?
O1A C3A C4A 122.2(10) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A N1A C1A 128.9(10) . . ?
C3A N1A C2A 116.5(9) . . ?
C1A N1A C2A 114.5(7) . . ?
O1B C1B H1BA 109.5 . . ?
O1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
O1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1B O1B H1B 109.2 . . ?

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
C3 N2 C1 C2 0.3(8) . . . . ?
Cu1 N2 C1 C2 175.8(4) 4_454 . . . ?
N2 C1 C2 C5 -2.8(9) . . . . ?
C1 N2 C3 C4 2.1(8) . . . . ?
Cu1 N2 C3 C4 -173.4(4) 4_454 . . . ?
N2 C3 C4 C5 -1.8(8) . . . . ?
C3 C4 C5 C2 -0.7(7) . . . . ?
C3 C4 C5 C6 -176.9(5) . . . . ?
C1 C2 C5 C4 2.8(8) . . . . ?
C1 C2 C5 C6 179.0(5) . . . . ?
C4 C5 C6 C7 -66.3(7) . . . . ?
C2 C5 C6 C7 117.6(6) . . . . ?
C4 C5 C6 C8 114.4(5) . . . . ?
C2 C5 C6 C8 -61.6(6) . . . . ?
C8 C6 C7 C13 164.5(4) . . . . ?
C5 C6 C7 C13 -14.7(8) . . . . ?
C8 C6 C7 C20 -16.3(8) . . . . ?
C5 C6 C7 C20 164.5(5) . . . . ?
C7 C6 C8 C12 110.1(6) . . . . ?
C5 C6 C8 C12 -70.6(6) . . . . ?
C7 C6 C8 C9 -73.3(7) . . . . ?
C5 C6 C8 C9 105.9(5) . . . . ?
C12 C8 C9 C10 -0.2(7) . . . . ?
C6 C8 C9 C10 -176.9(5) . . . . ?
C11 N1 C10 C9 1.5(8) . . . . ?
Cu1 N1 C10 C9 -169.6(4) . . . . ?
C8 C9 C10 N1 -1.7(8) . . . . ?
C10 N1 C11 C12 0.3(7) . . . . ?
Cu1 N1 C11 C12 171.3(4) . . . . ?
C9 C8 C12 C11 1.9(7) . . . . ?
C6 C8 C12 C11 178.5(4) . . . . ?
N1 C11 C12 C8 -2.1(8) . . . . ?
C6 C7 C13 C14 -8.4(9) . . . . ?
C20 C7 C13 C14 172.2(5) . . . . ?
C6 C7 C13 C18 179.2(5) . . . . ?
C20 C7 C13 C18 -0.1(6) . . . . ?
C18 C13 C14 C15 -2.4(7) . . . . ?
C7 C13 C14 C15 -174.0(5) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
C14 C15 C16 C17 2.0(8) . . . . ?
C15 C16 C17 C18 -1.5(8) . . . . ?
C16 C17 C18 C13 -1.0(8) . . . . ?
C16 C17 C18 C19 175.7(5) . . . . ?
C14 C13 C18 C17 3.0(8) . . . . ?
C7 C13 C18 C17 176.3(5) . . . . ?
C14 C13 C18 C19 -174.4(5) . . . . ?
C7 C13 C18 C19 -1.1(6) . . . . ?
C17 C18 C19 C24 5.6(10) . . . . ?
C13 C18 C19 C24 -177.4(6) . . . . ?
C17 C18 C19 C20 -175.1(6) . . . . ?
C13 C18 C19 C20 1.9(6) . . . . ?
C24 C19 C20 C21 2.3(9) . . . . ?
C18 C19 C20 C21 -177.1(5) . . . . ?
C24 C19 C20 C7 177.4(5) . . . . ?
C18 C19 C20 C7 -2.0(6) . . . . ?
C6 C7 C20 C21 -3.7(10) . . . . ?
C13 C7 C20 C21 175.7(6) . . . . ?
C6 C7 C20 C19 -178.0(5) . . . . ?
C13 C7 C20 C19 1.3(6) . . . . ?
C19 C20 C21 C22 -1.2(8) . . . . ?
C7 C20 C21 C22 -175.1(6) . . . . ?
C20 C21 C22 C23 0.0(9) . . . . ?
C21 C22 C23 C24 0.3(9) . . . . ?
C20 C19 C24 C23 -1.9(8) . . . . ?
C18 C19 C24 C23 177.3(6) . . . . ?
C22 C23 C24 C19 0.6(9) . . . . ?
O1A C3A N1A C1A -175.8(8) . . . . ?
C4A C3A N1A C1A 3.6(13) . . . . ?
O1A C3A N1A C2A 1.3(12) . . . . ?
C4A C3A N1A C2A -179.4(6) . . . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.067

