# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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_C60-Saturn-100K
_database_code_depnum_ccdc_archive 'CCDC 1943395'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H50 Cu10 N20, C60'
_chemical_formula_sum            'C100 H50 Cu10 N20'
_chemical_formula_weight         2167.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cu'
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'

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

_cell_length_a                   10.3306(4)
_cell_length_b                   12.1908(6)
_cell_length_c                   16.1323(6)
_cell_angle_alpha                92.418(4)
_cell_angle_beta                 107.283(4)
_cell_angle_gamma                91.169(4)
_cell_volume                     1937.06(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8843
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      73.6830
_cell_measurement_theta_min      3.6000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19096
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.144
_diffrn_reflns_theta_min         3.631
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00  89.00   0.50    0.50    --    0.00  19.00   0.00   82
  2  ω      8.00  33.00   0.50    0.50    --    0.00  38.00 120.00   50
  3  ω    -32.00  21.00   0.50    0.50    --    0.00 -57.00  90.00  106
  4  ω    -16.00  29.00   0.50    0.50    --    0.00  19.00   0.00   90
  5  ω    -88.00 -46.00   0.50    0.50    --    0.00 -57.00  90.00   84
  6  ω     17.00  82.00   0.50    0.50    --    0.00  38.00  60.00  130
  7  ω     73.00 122.00   0.50    1.00    --   95.80  15.00 120.00   98
  8  ω     94.00 121.00   0.50    1.00    --   95.80 -82.00-180.00   54
  9  ω      7.00 110.00   0.50    1.00    --   95.80 -30.00 150.00  206
 10  ω      7.00  33.00   0.50    1.00    --   95.80 -82.00-120.00   52
 11  ω     63.00 116.00   0.50    1.00    --   95.80 -82.00-120.00  106
 12  ω      8.00 113.00   0.50    1.00    --   95.80 -61.00 120.00  210
 13  ω     13.00 112.00   0.50    1.00    --   95.80 -61.00   0.00  198
 14  ω      7.00 120.00   0.50    1.00    --   95.80 -82.00   0.00  226
 15  ω     13.00  40.00   0.50    1.00    --   95.80 -61.00-150.00   54
 16  ω    159.00 185.00   0.50    1.00    --   95.80  15.00 120.00   52
 17  ω     52.00 119.00   0.50    1.00    --   95.80 -61.00-150.00  134
 18  ω     94.00 119.00   0.50    1.00    --   95.80 -82.00  60.00   50
 19  ω     10.00 118.00   0.50    1.00    --   95.80 -15.00-150.00  216
 20  ω     36.00 121.00   0.50    1.00    --   95.80 -82.00 120.00  170
 21  ω     62.00 106.00   0.50    1.00    --   95.80 -82.00 -60.00   88
 22  ω      8.00 153.00   0.50    1.00    --   95.80   0.00-120.00  290
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1114316000
_diffrn_orient_matrix_UB_12      0.0430795000
_diffrn_orient_matrix_UB_13      0.0373231000
_diffrn_orient_matrix_UB_21      0.0153710000
_diffrn_orient_matrix_UB_22      0.1139195000
_diffrn_orient_matrix_UB_23      -0.0345447000
_diffrn_orient_matrix_UB_31      -0.1084767000
_diffrn_orient_matrix_UB_32      -0.0344060000
_diffrn_orient_matrix_UB_33      -0.0862642000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6682
_reflns_number_total             7512
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         7512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0782P)²+17.0642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2085
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14),
 C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C8(H8a,H8b,H8c), C12(H12a,H12b,H12c), C16(H16a,H16b,H16c),
 C20(H20a,H20b,H20c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3008(8) 0.1343(6) -0.0371(5) 0.0395(16) Uani 1 1 d . . . . .
H1 H -0.384793 0.097183 -0.055343 0.047 Uiso 1 1 calc R . . . .
C2 C -0.2381(8) 0.1848(6) -0.0887(5) 0.0399(16) Uani 1 1 d . . . . .
H2 H -0.272504 0.188363 -0.148665 0.048 Uiso 1 1 calc R . . . .
C3 C -0.1083(7) 0.2063(6) 0.0437(5) 0.0375(15) Uani 1 1 d . . . . .
C4 C 0.0045(7) 0.2467(7) 0.1216(5) 0.0422(17) Uani 1 1 d . . . . .
H4A H -0.013854 0.319361 0.139544 0.063 Uiso 1 1 calc GR . . . .
H4B H 0.088257 0.248366 0.107302 0.063 Uiso 1 1 calc GR . . . .
H4C H 0.011376 0.198361 0.168091 0.063 Uiso 1 1 calc GR . . . .
C5 C 0.0872(7) 0.4541(6) -0.1913(5) 0.0383(15) Uani 1 1 d . . . . .
H5 H 0.023409 0.422470 -0.240523 0.046 Uiso 1 1 calc R . . . .
C6 C 0.1781(7) 0.5357(6) -0.1903(4) 0.0371(15) Uani 1 1 d . . . . .
H6 H 0.188368 0.568611 -0.239052 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2052(6) 0.4933(6) -0.0574(4) 0.0334(14) Uani 1 1 d . . . . .
C8 C 0.2582(8) 0.4916(7) 0.0395(5) 0.0427(17) Uani 1 1 d . . . . .
H8A H 0.183637 0.485316 0.063196 0.064 Uiso 1 1 calc GR . . . .
H8B H 0.309750 0.558394 0.062196 0.064 Uiso 1 1 calc GR . . . .
H8C H 0.315396 0.430031 0.055226 0.064 Uiso 1 1 calc GR . . . .
C9 C 0.6097(8) 0.8086(6) -0.0909(5) 0.0384(15) Uani 1 1 d . . . . .
H9 H 0.575423 0.810639 -0.151038 0.046 Uiso 1 1 calc R . . . .
C10 C 0.7243(8) 0.8617(6) -0.0406(5) 0.0376(15) Uani 1 1 d . . . . .
H10 H 0.781715 0.906279 -0.060455 0.045 Uiso 1 1 calc R . . . .
C11 C 0.6360(6) 0.7704(6) 0.0431(4) 0.0325(14) Uani 1 1 d . . . . .
C12 C 0.6139(7) 0.7241(7) 0.1223(5) 0.0409(16) Uani 1 1 d . . . . .
H12A H 0.519321 0.705354 0.111164 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.642155 0.777753 0.169973 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.665858 0.659481 0.136505 0.061 Uiso 1 1 calc GR . . . .
C13 C 1.1443(7) 0.9852(6) 0.2401(5) 0.0368(15) Uani 1 1 d . . . . .
H13 H 1.166249 1.010703 0.192251 0.044 Uiso 1 1 calc R . . . .
C14 C 1.2175(7) 1.0048(5) 0.3241(4) 0.0322(14) Uani 1 1 d . . . . .
H14 H 1.298696 1.045763 0.343627 0.039 Uiso 1 1 calc R . . . .
C15 C 1.0406(6) 0.9028(5) 0.3210(4) 0.0308(13) Uani 1 1 d . . . . .
C16 C 0.9390(7) 0.8366(6) 0.3482(5) 0.0369(15) Uani 1 1 d . . . . .
H16A H 0.849580 0.860444 0.319473 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.956707 0.846109 0.410012 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.945314 0.760375 0.332751 0.055 Uiso 1 1 calc GR . . . .
C17 C 1.4005(7) 1.0097(5) 0.6664(5) 0.0332(14) Uani 1 1 d . . . . .
H17 H 1.462133 1.047808 0.645502 0.040 Uiso 1 1 calc R . . . .
C18 C 1.4149(7) 0.9928(6) 0.7504(5) 0.0348(14) Uani 1 1 d . . . . .
H18 H 1.488215 1.017288 0.797250 0.042 Uiso 1 1 calc R . . . .
C19 C 1.2244(6) 0.9155(5) 0.6729(4) 0.0302(13) Uani 1 1 d . . . . .
C20 C 1.0941(7) 0.8497(6) 0.6478(5) 0.0375(15) Uani 1 1 d . . . . .
H20A H 1.041987 0.865771 0.589857 0.056 Uiso 1 1 calc GR . . . .
H20B H 1.043743 0.868204 0.687422 0.056 Uiso 1 1 calc GR . . . .
H20C H 1.112779 0.772916 0.649812 0.056 Uiso 1 1 calc GR . . . .
Cu1 Cu 0.00174(10) 0.32105(9) -0.07282(7) 0.0389(3) Uani 1 1 d . . . . .
Cu2 Cu 0.39823(10) 0.66102(9) -0.07135(7) 0.0376(3) Uani 1 1 d . . . . .
Cu3 Cu 0.88697(10) 0.87965(8) 0.14036(6) 0.0339(3) Uani 1 1 d . . . . .
Cu4 Cu 1.21289(10) 0.95646(8) 0.49630(6) 0.0330(2) Uani 1 1 d . . . . .
Cu5 Cu 1.25938(10) 0.89552(9) 0.85474(6) 0.0363(3) Uani 1 1 d . . . . .
N1 N -0.2172(6) 0.1479(5) 0.0473(4) 0.0354(12) Uani 1 1 d . . . . .
N2 N -0.1150(6) 0.2303(5) -0.0379(4) 0.0391(13) Uani 1 1 d . . . . .
N3 N 0.1051(6) 0.4256(5) -0.1068(4) 0.0344(12) Uani 1 1 d . . . . .
N4 N 0.2529(6) 0.5621(5) -0.1061(4) 0.0380(13) Uani 1 1 d . . . . .
N5 N 0.5523(6) 0.7507(5) -0.0381(4) 0.0339(12) Uani 1 1 d . . . . .
N6 N 0.7418(6) 0.8389(5) 0.0453(4) 0.0346(12) Uani 1 1 d . . . . .
N7 N 1.0305(6) 0.9205(5) 0.2372(4) 0.0327(12) Uani 1 1 d . . . . .
N8 N 1.1525(5) 0.9543(4) 0.3763(4) 0.0316(12) Uani 1 1 d . . . . .
N9 N 1.2785(5) 0.9608(5) 0.6160(4) 0.0312(11) Uani 1 1 d . . . . .
N10 N 1.3027(6) 0.9331(5) 0.7556(4) 0.0332(12) Uani 1 1 d . . . . .
C21 C 0.1547(7) 0.4531(7) 0.4811(5) 0.0434(18) Uani 1 1 d . . . . .
C22 C 0.1466(6) 0.4878(7) 0.3935(5) 0.0441(18) Uani 1 1 d . . . . .
C23 C 0.1771(7) 0.6024(7) 0.3980(5) 0.0442(17) Uani 1 1 d . . . . .
C24 C 0.2004(7) 0.6421(7) 0.4891(5) 0.0430(17) Uani 1 1 d . . . . .
C25 C 0.2477(8) 0.3110(6) 0.3700(5) 0.0418(17) Uani 1 1 d . . . . .
C26 C 0.3633(7) 0.2912(6) 0.3352(5) 0.0367(15) Uani 1 1 d . . . . .
C27 C 0.3773(7) 0.3843(6) 0.2849(4) 0.0335(14) Uani 1 1 d . . . . .
C28 C 0.2732(7) 0.4594(6) 0.2873(4) 0.0363(15) Uani 1 1 d . . . . .
C29 C 0.1945(6) 0.4155(6) 0.3396(5) 0.0368(15) Uani 1 1 d . . . . .
C30 C 0.3011(7) 0.5732(6) 0.2908(4) 0.0359(15) Uani 1 1 d . . . . .
C31 C 0.4343(8) 0.6135(6) 0.2931(4) 0.0364(15) Uani 1 1 d . . . . .
C32 C 0.4721(8) 0.7101(6) 0.3520(5) 0.0378(15) Uani 1 1 d . . . . .
C33 C 0.3585(8) 0.7316(6) 0.3852(5) 0.0411(16) Uani 1 1 d . . . . .
C34 C 0.2516(7) 0.6460(6) 0.3479(5) 0.0395(16) Uani 1 1 d . . . . .
C35 C 0.6718(7) 0.5616(6) 0.3470(5) 0.0403(16) Uani 1 1 d . . . . .
C36 C 0.5347(7) 0.5399(6) 0.2910(4) 0.0368(15) Uani 1 1 d . . . . .
C37 C 0.5049(7) 0.4224(6) 0.2863(4) 0.0367(15) Uani 1 1 d . . . . .
C38 C 0.6235(7) 0.3700(6) 0.3396(5) 0.0380(15) Uani 1 1 d . . . . .
C39 C 0.6084(7) 0.2820(6) 0.3877(5) 0.0390(16) Uani 1 1 d . . . . .
C40 C 0.4764(7) 0.2428(5) 0.3856(5) 0.0363(15) Uani 1 1 d . . . . .
C41 C 0.4817(8) 0.2092(6) 0.4730(5) 0.0422(17) Uani 1 1 d . . . . .
C42 C 0.3737(7) 0.2291(6) 0.5041(5) 0.0404(16) Uani 1 1 d . . . . .
C43 C 0.2534(7) 0.2824(6) 0.4519(5) 0.0415(17) Uani 1 1 d . . . . .
C44 C 0.2061(7) 0.3531(6) 0.5082(5) 0.0410(17) Uani 1 1 d . . . . .
C45 C 0.2711(7) 0.5428(7) 0.6227(5) 0.0447(18) Uani 1 1 d . . . . .
C46 C 0.1872(7) 0.5519(7) 0.5387(5) 0.0434(17) Uani 1 1 d . . . . .
C47 C 0.3016(7) 0.7255(6) 0.5222(5) 0.0385(16) Uani 1 1 d . . . . .
C48 C 0.3812(8) 0.7696(6) 0.4711(5) 0.0424(17) Uani 1 1 d . . . . .
C49 C 0.6028(8) 0.7301(6) 0.4054(5) 0.0449(18) Uani 1 1 d . . . . .
C50 C 0.7064(8) 0.6533(6) 0.4033(5) 0.0441(18) 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
C1 C2 1.355(10) . ?
C1 N1 1.380(9) . ?
C2 N2 1.382(10) . ?
C3 C4 1.495(10) . ?
C3 N1 1.337(9) . ?
C3 N2 1.342(9) . ?
C5 C6 1.351(10) . ?
C5 N3 1.381(9) . ?
C6 N4 1.370(9) . ?
C7 C8 1.495(10) . ?
C7 N3 1.344(8) . ?
C7 N4 1.354(9) . ?
C9 C10 1.354(10) . ?
C9 N5 1.381(9) . ?
C10 N6 1.384(9) . ?
C11 C12 1.494(9) . ?
C11 N5 1.346(9) . ?
C11 N6 1.353(8) . ?
C13 C14 1.350(10) . ?
C13 N7 1.391(8) . ?
C14 N8 1.378(8) . ?
C15 C16 1.488(8) . ?
C15 N7 1.352(8) . ?
C15 N8 1.355(8) . ?
C17 C18 1.343(10) . ?
C17 N9 1.387(8) . ?
C18 N10 1.382(8) . ?
C19 C20 1.491(9) . ?
C19 N9 1.338(8) . ?
C19 N10 1.344(9) . ?
Cu1 Cu3 3.0215(15) 2_665 ?
Cu1 N2 1.844(6) . ?
Cu1 N3 1.848(6) . ?
Cu2 N4 1.841(6) . ?
Cu2 N5 1.841(6) . ?
Cu3 N6 1.840(6) . ?
Cu3 N7 1.847(6) . ?
Cu4 N8 1.849(6) . ?
Cu4 N9 1.846(6) . ?
Cu5 N1 1.854(6) 2_666 ?
Cu5 N10 1.856(6) . ?
C21 C22 1.472(12) . ?
C21 C44 1.377(11) . ?
C21 C46 1.459(11) . ?
C22 C23 1.419(11) . ?
C22 C29 1.410(11) . ?
C23 C24 1.475(11) . ?
C23 C34 1.385(11) . ?
C24 C46 1.415(11) . ?
C24 C47 1.411(11) . ?
C25 C26 1.484(11) . ?
C25 C29 1.444(11) . ?
C25 C43 1.366(11) . ?
C26 C27 1.452(10) . ?
C26 C40 1.370(10) . ?
C27 C28 1.434(10) . ?
C27 C37 1.382(10) . ?
C28 C29 1.445(10) . ?
C28 C30 1.406(10) . ?
C30 C31 1.442(10) . ?
C30 C34 1.458(10) . ?
C31 C32 1.453(10) . ?
C31 C36 1.392(11) . ?
C32 C33 1.451(11) . ?
C32 C49 1.379(11) . ?
C33 C34 1.474(10) . ?
C33 C48 1.393(11) . ?
C35 C36 1.448(10) . ?
C35 C45 1.455(12) 2_666 ?
C35 C50 1.380(11) . ?
C36 C37 1.453(10) . ?
C37 C38 1.449(10) . ?
C38 C39 1.383(11) . ?
C38 C45 1.480(11) 2_666 ?
C39 C40 1.426(10) . ?
C39 C47 1.483(10) 2_666 ?
C40 C41 1.471(11) . ?
C41 C42 1.374(11) . ?
C41 C48 1.447(11) 2_666 ?
C42 C43 1.461(11) . ?
C42 C49 1.470(11) 2_666 ?
C43 C44 1.421(11) . ?
C44 C50 1.451(11) 2_666 ?
C45 C46 1.385(11) . ?
C47 C48 1.437(11) . ?
C49 C50 1.443(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 107.5(6) . . ?
C1 C2 N2 109.2(6) . . ?
N1 C3 C4 124.2(6) . . ?
N1 C3 N2 112.3(6) . . ?
N2 C3 C4 123.4(7) . . ?
C6 C5 N3 108.3(6) . . ?
C5 C6 N4 109.2(6) . . ?
N3 C7 C8 124.0(6) . . ?
N3 C7 N4 111.7(6) . . ?
N4 C7 C8 124.3(6) . . ?
C10 C9 N5 108.6(6) . . ?
C9 C10 N6 108.8(6) . . ?
N5 C11 C12 124.2(6) . . ?
N5 C11 N6 112.3(6) . . ?
N6 C11 C12 123.5(6) . . ?
C14 C13 N7 108.4(6) . . ?
C13 C14 N8 109.0(6) . . ?
N7 C15 C16 123.6(6) . . ?
N7 C15 N8 111.6(6) . . ?
N8 C15 C16 124.8(6) . . ?
C18 C17 N9 108.8(6) . . ?
C17 C18 N10 108.6(6) . . ?
N9 C19 C20 124.1(6) . . ?
N9 C19 N10 112.5(6) . . ?
N10 C19 C20 123.3(6) . . ?
N2 Cu1 Cu3 89.02(19) . 2_665 ?
N2 Cu1 N3 173.1(3) . . ?
N3 Cu1 Cu3 97.57(18) . 2_665 ?
N5 Cu2 N4 175.3(3) . . ?
N6 Cu3 Cu1 80.10(18) . 2_665 ?
N6 Cu3 N7 178.9(2) . . ?
N7 Cu3 Cu1 100.55(18) . 2_665 ?
N9 Cu4 N8 178.1(2) . . ?
N1 Cu5 N10 177.7(3) 2_666 . ?
C1 N1 Cu5 125.6(5) . 2_666 ?
C3 N1 C1 106.1(6) . . ?
C3 N1 Cu5 128.0(5) . 2_666 ?
C2 N2 Cu1 127.1(5) . . ?
C3 N2 C2 104.9(6) . . ?
C3 N2 Cu1 127.4(5) . . ?
C5 N3 Cu1 125.3(5) . . ?
C7 N3 C5 105.6(6) . . ?
C7 N3 Cu1 129.1(5) . . ?
C6 N4 Cu2 125.7(5) . . ?
C7 N4 C6 105.3(6) . . ?
C7 N4 Cu2 128.8(5) . . ?
C9 N5 Cu2 127.7(5) . . ?
C11 N5 C9 105.3(6) . . ?
C11 N5 Cu2 127.0(5) . . ?
C10 N6 Cu3 127.6(5) . . ?
C11 N6 C10 104.9(6) . . ?
C11 N6 Cu3 127.2(5) . . ?
C13 N7 Cu3 127.2(5) . . ?
C15 N7 C13 105.4(5) . . ?
C15 N7 Cu3 127.1(4) . . ?
C14 N8 Cu4 125.6(4) . . ?
C15 N8 C14 105.5(5) . . ?
C15 N8 Cu4 128.9(5) . . ?
C17 N9 Cu4 126.1(5) . . ?
C19 N9 C17 104.9(6) . . ?
C19 N9 Cu4 128.9(4) . . ?
C18 N10 Cu5 128.0(5) . . ?
C19 N10 C18 105.1(5) . . ?
C19 N10 Cu5 126.6(5) . . ?
C44 C21 C22 120.6(7) . . ?
C44 C21 C46 121.6(7) . . ?
C46 C21 C22 106.6(7) . . ?
C23 C22 C21 108.9(7) . . ?
C29 C22 C21 117.5(7) . . ?
C29 C22 C23 120.8(7) . . ?
C22 C23 C24 107.2(7) . . ?
C34 C23 C22 120.8(7) . . ?
C34 C23 C24 120.9(7) . . ?
C46 C24 C23 108.8(7) . . ?
C47 C24 C23 117.0(7) . . ?
C47 C24 C46 121.5(7) . . ?
C29 C25 C26 106.7(6) . . ?
C43 C25 C26 120.7(7) . . ?
C43 C25 C29 119.9(7) . . ?
C27 C26 C25 107.8(6) . . ?
C40 C26 C25 119.5(7) . . ?
C40 C26 C27 120.1(6) . . ?
C28 C27 C26 108.0(6) . . ?
C37 C27 C26 119.8(7) . . ?
C37 C27 C28 120.8(7) . . ?
C27 C28 C29 108.8(6) . . ?
C30 C28 C27 119.6(6) . . ?
C30 C28 C29 119.7(7) . . ?
C22 C29 C25 120.5(7) . . ?
C22 C29 C28 119.3(7) . . ?
C25 C29 C28 108.8(6) . . ?
C28 C30 C31 119.8(7) . . ?
C28 C30 C34 119.9(7) . . ?
C31 C30 C34 107.8(6) . . ?
C30 C31 C32 109.5(6) . . ?
C36 C31 C30 120.0(6) . . ?
C36 C31 C32 118.1(7) . . ?
C33 C32 C31 107.0(6) . . ?
C49 C32 C31 122.1(7) . . ?
C49 C32 C33 119.7(7) . . ?
C32 C33 C34 108.5(6) . . ?
C48 C33 C32 120.2(7) . . ?
C48 C33 C34 118.8(7) . . ?
C23 C34 C30 119.6(7) . . ?
C23 C34 C33 120.6(7) . . ?
C30 C34 C33 107.1(6) . . ?
C36 C35 C45 108.0(6) . 2_666 ?
C50 C35 C36 122.0(7) . . ?
C50 C35 C45 118.5(7) . 2_666 ?
C31 C36 C35 119.5(7) . . ?
C31 C36 C37 119.9(6) . . ?
C35 C36 C37 108.6(7) . . ?
C27 C37 C36 119.7(7) . . ?
C27 C37 C38 119.4(6) . . ?
C38 C37 C36 108.3(6) . . ?
C37 C38 C45 107.4(7) . 2_666 ?
C39 C38 C37 120.1(7) . . ?
C39 C38 C45 120.6(7) . 2_666 ?
C38 C39 C40 120.3(7) . . ?
C38 C39 C47 119.9(7) . 2_666 ?
C40 C39 C47 107.6(6) . 2_666 ?
C26 C40 C39 120.3(7) . . ?
C26 C40 C41 120.1(7) . . ?
C39 C40 C41 108.4(6) . . ?
C42 C41 C40 119.4(7) . . ?
C42 C41 C48 119.9(7) . 2_666 ?
C48 C41 C40 107.7(6) 2_666 . ?
C41 C42 C43 121.3(7) . . ?
C41 C42 C49 120.2(7) . 2_666 ?
C43 C42 C49 106.8(7) . 2_666 ?
C25 C43 C42 119.0(7) . . ?
C25 C43 C44 121.3(7) . . ?
C44 C43 C42 108.2(7) . . ?
C21 C44 C43 120.2(7) . . ?
C21 C44 C50 118.5(7) . 2_666 ?
C43 C44 C50 109.4(7) . 2_666 ?
C35 C45 C38 107.7(7) 2_666 2_666 ?
C46 C45 C35 121.4(7) . 2_666 ?
C46 C45 C38 118.5(7) . 2_666 ?
C24 C46 C21 108.5(7) . . ?
C45 C46 C21 118.3(8) . . ?
C45 C46 C24 121.5(7) . . ?
C24 C47 C39 117.9(7) . 2_666 ?
C24 C47 C48 122.4(7) . . ?
C48 C47 C39 107.9(6) . 2_666 ?
C33 C48 C41 120.0(7) . 2_666 ?
C33 C48 C47 120.2(7) . . ?
C47 C48 C41 108.4(7) . 2_666 ?
C32 C49 C42 119.9(7) . 2_666 ?
C32 C49 C50 119.6(7) . . ?
C50 C49 C42 108.2(7) . 2_666 ?
C35 C50 C44 121.7(7) . 2_666 ?
C35 C50 C49 118.7(7) . . ?
C49 C50 C44 107.3(7) . 2_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.817
_oxdiff_exptl_absorpt_empirical_full_min 0.615
####################################################################### 
# 
# 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_C70-Saturn-250K
_database_code_depnum_ccdc_archive 'CCDC 1943401'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H50 Cu10 N20, 0.5(C140)'
_chemical_formula_sum            'C110 H50 Cu10 N20'
_chemical_formula_weight         2287.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

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

_cell_length_a                   10.8822(2)
_cell_length_b                   12.4297(2)
_cell_length_c                   16.2388(3)
_cell_angle_alpha                96.008(2)
_cell_angle_beta                 108.765(2)
_cell_angle_gamma                90.917(2)
_cell_volume                     2065.44(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    13593
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      64.2400
_cell_measurement_theta_min      2.8730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.296
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.77730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18849
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        64.577
_diffrn_reflns_theta_max         64.577
_diffrn_reflns_theta_min         2.894
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6284
_reflns_number_total             6769
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         6769
_refine_ls_number_restraints     7523
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+1.2691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C63-C64 \\sim C69-C68 \\sim C29-C49 \\sim C8-C23 \\sim C44-C43 \\sim C58-C39
\\sim C18-C19 \\sim C33-C53
 \\sim C11-C10 \\sim C16-C15 \\sim C55-C54 \\sim C35-C34 \\sim C37-C38 \\sim
C45-C46 \\sim C56-C57 \\sim C26-C9
 \\sim C17-C36 \\sim C28-C27 \\sim C47-C48 \\sim C25-C24
 with sigma of 0.02
 C42-C22 \\sim C40-C20 \\sim C2-C7 \\sim C4-C5 \\sim C32-C14 \\sim C30-C12
\\sim C70-C59 \\sim C62-C61 ~
 C50-C65 \\sim C52-C67
 with sigma of 0.02
 C69-C70 \\sim C32-C33 \\sim C30-C29 \\sim C14-C15 \\sim C12-C11 \\sim C63-C62
\\sim C68-C67 \\sim C8-C7 ~
 C59-C58 \\sim C61-C44 \\sim C18-C5 \\sim C53-C52 \\sim C49-C50 \\sim C42-C43
\\sim C22-C23 \\sim C40-C39 ~
 C20-C19 \\sim C10-C2 \\sim C4-C16 \\sim C64-C65
 with sigma of 0.02
 C55-C56 \\sim C55-C35 \\sim C46-C47 \\sim C27-C47 \\sim C35-C36 \\sim C37-C36
\\sim C37-C56 \\sim C46-C25
 \\sim C26-C27 \\sim C26-C25
 with sigma of 0.02
 C41-C60 \\sim C1-C66 \\sim C31-C51 \\sim C13-C3 \\sim C21-C6
 with sigma of 0.02
 C22-C21 \\sim C32-C31 \\sim C31-C30 \\sim C14-C13 \\sim C12-C13 \\sim C70-C1
\\sim C62-C1 \\sim C59-C60 ~
 C60-C61 \\sim C21-C20 \\sim C6-C7 \\sim C6-C5 \\sim C51-C52 \\sim C51-C50
\\sim C65-C66 \\sim C66-C67 ~
 C42-C41 \\sim C41-C40 \\sim C2-C3 \\sim C3-C4
 with sigma of 0.02
 C29-C28 \\sim C45-C44 \\sim C8-C9 \\sim C58-C57 \\sim C34-C15 \\sim C34-C33
\\sim C18-C17 \\sim C39-C38 ~
 C28-C11 \\sim C43-C24 \\sim C69-C57 \\sim C45-C63 \\sim C68-C54 \\sim C54-C53
\\sim C9-C10 \\sim C17-C16 ~
 C23-C24 \\sim C19-C38 \\sim C49-C48 \\sim C48-C64
 with sigma of 0.02
 C11-C29 \\sim C10-C8 \\sim C18-C16 \\sim C68-C53 \\sim C33-C15 \\sim C49-C64
\\sim C63-C44 \\sim C43-C23
 \\sim C19-C39 \\sim C58-C69 \\sim C11-C30 \\sim C10-C7 \\sim C2-C8 \\sim
C4-C18 \\sim C49-C65 \\sim C29-C12 ~
 C32-C15 \\sim C14-C33 \\sim C63-C61 \\sim C67-C53 \\sim C52-C68 \\sim C43-C22
\\sim C44-C62 \\sim C59-C69
 \\sim C70-C58 \\sim C23-C42 \\sim C20-C39 \\sim C40-C19 \\sim C5-C16 \\sim
C64-C50
 with sigma of 0.04
 C2-C4 \\sim C30-C32 \\sim C12-C14 \\sim C65-C67 \\sim C50-C52 \\sim C61-C59
\\sim C62-C70 \\sim C22-C20 ~
 C42-C40 \\sim C7-C5
 with sigma of 0.04
 C64-C62 \\sim C10-C12 \\sim C49-C30 \\sim C29-C50 \\sim C32-C53 \\sim C14-C16
\\sim C63-C65 \\sim C67-C69
 \\sim C52-C33 \\sim C43-C61 \\sim C59-C39 \\sim C70-C68 \\sim C23-C7 \\sim
C5-C19 \\sim C11-C2 \\sim C4-C15 ~
 C44-C42 \\sim C8-C22 \\sim C20-C18 \\sim C40-C58 \\sim C28-C10 \\sim C9-C23
\\sim C19-C17 \\sim C34-C16 ~
 C28-C49 \\sim C11-C9 \\sim C48-C29 \\sim C48-C63 \\sim C45-C64 \\sim C45-C43
\\sim C24-C8 \\sim C24-C44 ~
 C38-C58 \\sim C38-C18 \\sim C57-C39 \\sim C54-C69 \\sim C54-C33 \\sim C34-C53
\\sim C17-C15 \\sim C57-C68
 \\sim C28-C47 \\sim C28-C26 \\sim C27-C48 \\sim C48-C46 \\sim C47-C45 \\sim
C45-C25 \\sim C46-C24 \\sim C24-
 C26 \\sim C25-C9 \\sim C38-C36 \\sim C38-C56 \\sim C37-C17 \\sim C37-C57 \\sim
C57-C55 \\sim C56-C54 \\sim C54-
 C35 \\sim C55-C34 \\sim C34-C36 \\sim C27-C9 \\sim C35-C17 \\sim C11-C27 \\sim
C27-C29 \\sim C10-C26 \\sim C49-
 C47 \\sim C63-C46 \\sim C46-C44 \\sim C43-C25 \\sim C25-C23 \\sim C8-C26 \\sim
C19-C37 \\sim C18-C36 \\sim C37-
 C39 \\sim C58-C56 \\sim C56-C69 \\sim C55-C53 \\sim C33-C35 \\sim C35-C15
\\sim C16-C36 \\sim C47-C64 ~
 C68-C55
 with sigma of 0.04
 C47-C26 \\sim C47-C25 \\sim C37-C55 \\sim C55-C36 \\sim C27-C46 \\sim C27-C25
\\sim C46-C26 \\sim C37-C35
 \\sim C56-C36 \\sim C56-C35 \\sim C9-C7 \\sim C5-C17 \\sim C28-C12 \\sim
C28-C30 \\sim C2-C9 \\sim C4-C17 ~
 C48-C50 \\sim C48-C65 \\sim C32-C34 \\sim C14-C34 \\sim C45-C62 \\sim C45-C61
\\sim C67-C54 \\sim C52-C54
 \\sim C24-C22 \\sim C24-C42 \\sim C59-C57 \\sim C70-C57 \\sim C20-C38 \\sim
C40-C38
 with sigma of 0.04
 C3-C12 \\sim C3-C14 \\sim C30-C51 \\sim C31-C52 \\sim C31-C50 \\sim C32-C51
\\sim C65-C1 \\sim C66-C70 ~
 C66-C62 \\sim C67-C1 \\sim C61-C41 \\sim C59-C41 \\sim C22-C6 \\sim C20-C6
\\sim C2-C13 \\sim C4-C13 \\sim C60-
 C40 \\sim C60-C42 \\sim C21-C7 \\sim C21-C5 \\sim C2-C6 \\sim C4-C6 \\sim
C31-C14 \\sim C31-C12 \\sim C65-C51
 \\sim C67-C51 \\sim C21-C40 \\sim C21-C42 \\sim C3-C7 \\sim C3-C5 \\sim
C30-C13 \\sim C32-C13 \\sim C66-C50 ~
 C66-C52 \\sim C61-C1 \\sim C60-C70 \\sim C60-C62 \\sim C59-C1 \\sim C22-C41
\\sim C20-C41
 with sigma of 0.04
 C11-C13 \\sim C10-C3 \\sim C3-C16 \\sim C49-C51 \\sim C29-C31 \\sim C31-C33
\\sim C13-C15 \\sim C63-C1 ~
 C64-C66 \\sim C66-C68 \\sim C51-C53 \\sim C43-C41 \\sim C44-C60 \\sim C60-C58
\\sim C1-C69 \\sim C8-C6 ~
 C23-C21 \\sim C21-C19 \\sim C41-C39 \\sim C6-C18
 with sigma of 0.04
3. Restrained planarity
 C2, C3, C12, C13
 with sigma of 0.1
 C2, C8, C9, C10
 with sigma of 0.1
 C7, C8, C9, C10
 with sigma of 0.1
 C11, C12, C28, C29
 with sigma of 0.1
 C11, C28, C29, C30
 with sigma of 0.1
 C12, C13, C14, C30
 with sigma of 0.1
 C14, C15, C32, C34
 with sigma of 0.1
 C14, C15, C33, C34
 with sigma of 0.1
 C15, C16, C17, C34
 with sigma of 0.1
 C5, C16, C17, C18
 with sigma of 0.1
 C16, C17, C35, C36
 with sigma of 0.1
 C4, C5, C17, C18
 with sigma of 0.1
 C17, C18, C19, C38
 with sigma of 0.1
 C19, C36, C37, C38
 with sigma of 0.1
 C20, C21, C40, C41
 with sigma of 0.1
 C22, C23, C42, C43
 with sigma of 0.1
 C23, C24, C25, C26
 with sigma of 0.1
 C25, C27, C46, C47
 with sigma of 0.1
 C25, C26, C46, C47
 with sigma of 0.1
 C8, C9, C25, C26
 with sigma of 0.1
 C29, C30, C31, C49
 with sigma of 0.1
 C29, C30, C31, C51
 with sigma of 0.1
 C30, C31, C50, C51
 with sigma of 0.1
 C33, C34, C53, C54
 with sigma of 0.1
 C33, C34, C35, C55
 with sigma of 0.1
 C37, C38, C56, C57
 with sigma of 0.1
 C41, C42, C43, C60
 with sigma of 0.1
 C41, C42, C43, C44
 with sigma of 0.1
 C42, C43, C44, C61
 with sigma of 0.1
 C44, C45, C61, C62
 with sigma of 0.1
 C44, C61, C62, C63
 with sigma of 0.1
 C45, C48, C63, C64
 with sigma of 0.1
 C46, C47, C48, C64
 with sigma of 0.1
 C47, C48, C63, C64
 with sigma of 0.1
 C48, C50, C64, C65
 with sigma of 0.1
 C49, C50, C64, C65
 with sigma of 0.1
 C50, C51, C52, C65
 with sigma of 0.1
 C52, C53, C54, C67
 with sigma of 0.1
 C52, C53, C54, C68
 with sigma of 0.1
 C57, C59, C69, C70
 with sigma of 0.1
 C58, C59, C69, C70
 with sigma of 0.1
 C1, C62, C63, C64
 with sigma of 0.1
 C1, C64, C65, C66
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33,
  C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48,
 C49, C50, C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64,
  C65, C66, C67, C68, C69, C70
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C1(0.5) C2(0.5) C3(0.5) C4(0.5) C5(0.5) C6(0.5) C7(0.5) C8(0.5)
 C9(0.5) C10(0.5) C11(0.5) C12(0.5) C13(0.5) C14(0.5) C15(0.5) C16(0.5)
 C17(0.5) C18(0.5) C19(0.5) C20(0.5) C21(0.5) C22(0.5) C23(0.5) C24(0.5)
 C25(0.5) C26(0.5) C27(0.5) C28(0.5) C29(0.5) C30(0.5) C31(0.5) C32(0.5)
 C33(0.5) C34(0.5) C35(0.5) C36(0.5) C37(0.5) C38(0.5) C39(0.5) C40(0.5)
 C41(0.5) C42(0.5) C43(0.5) C44(0.5) C45(0.5) C46(0.5) C47(0.5) C48(0.5)
 C49(0.5) C50(0.5) C51(0.5) C52(0.5) C53(0.5) C54(0.5) C55(0.5) C56(0.5)
 C57(0.5) C58(0.5) C59(0.5) C60(0.5) C61(0.5) C62(0.5) C63(0.5) C64(0.5)
 C65(0.5) C66(0.5) C67(0.5) C68(0.5) C69(0.5) C70(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C73(H73), C74(H74), C77(H77), C78(H78), C81(H81), C82(H82), C83(H83),
 C84(H84), C87(H87), C88(H88)
7.b Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C), C75(H75A,H75B,H75C), C79(H79A,H79B,H79C), C85(H85A,H85B,
 H85C), C90(H90A,H90B,H90C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.23444(4) 0.10083(3) 0.14807(3) 0.06056(13) Uani 1 1 d . . . . .
Cu2 Cu 0.00389(4) 0.32027(3) -0.06191(3) 0.06097(13) Uani 1 1 d . . . . .
Cu3 Cu 0.37745(4) 0.65329(3) -0.06847(3) 0.05889(12) Uani 1 1 d . . . . .
Cu4 Cu 0.86939(4) 0.86366(3) 0.13811(2) 0.05651(12) Uani 1 1 d . . . . .
Cu5 Cu 1.20570(4) 0.94574(3) 0.49624(2) 0.05735(12) Uani 1 1 d . . . . .
N1 N -0.2646(2) 0.04322(17) 0.38147(14) 0.0528(5) Uani 1 1 d . . . . .
N2 N -0.2765(2) 0.06320(18) 0.24411(14) 0.0569(5) Uani 1 1 d . . . . .
N3 N -0.1989(2) 0.14737(18) 0.05242(14) 0.0552(5) Uani 1 1 d . . . . .
N4 N -0.1078(2) 0.23273(19) -0.02890(15) 0.0572(5) Uani 1 1 d . . . . .
N5 N 0.0990(2) 0.42010(19) -0.09763(14) 0.0549(5) Uani 1 1 d . . . . .
N6 N 0.2347(2) 0.55503(19) -0.10036(14) 0.0545(5) Uani 1 1 d . . . . .
N7 N 0.5287(2) 0.74257(18) -0.03654(14) 0.0525(5) Uani 1 1 d . . . . .
N8 N 0.7186(2) 0.82545(17) 0.04421(14) 0.0523(5) Uani 1 1 d . . . . .
N9 N 1.0168(2) 0.90136(18) 0.23547(14) 0.0533(5) Uani 1 1 d . . . . .
N10 N 1.1457(2) 0.93456(17) 0.37399(13) 0.0515(5) Uani 1 1 d . . . . .
C71 C -0.0776(3) 0.1444(3) 0.3608(2) 0.0666(7) Uani 1 1 d . . . . .
H71A H -0.090583 0.220755 0.362882 0.100 Uiso 1 1 calc R U . . .
H71B H -0.029727 0.124680 0.321591 0.100 Uiso 1 1 calc R U . . .
H71C H -0.029667 0.127352 0.418336 0.100 Uiso 1 1 calc R U . . .
C72 C -0.2058(3) 0.0833(2) 0.32918(17) 0.0530(6) Uani 1 1 d . . . . .
C73 C -0.3877(3) 0.0072(2) 0.24264(18) 0.0600(7) Uani 1 1 d . . . . .
H73 H -0.456374 -0.018230 0.192707 0.072 Uiso 1 1 calc R U . . .
C74 C -0.3802(3) -0.0047(2) 0.32624(18) 0.0576(7) Uani 1 1 d . . . . .
H74 H -0.442904 -0.039460 0.343202 0.069 Uiso 1 1 calc R U . . .
C75 C 0.0236(3) 0.2338(3) 0.1289(2) 0.0745(9) Uani 1 1 d . . . . .
H75A H 0.098922 0.238973 0.110651 0.112 Uiso 1 1 calc R U . . .
H75B H 0.034649 0.179492 0.168196 0.112 Uiso 1 1 calc R U . . .
H75C H 0.012813 0.302451 0.158173 0.112 Uiso 1 1 calc R U . . .
C76 C -0.0933(3) 0.2038(2) 0.05093(17) 0.0546(6) Uani 1 1 d . . . . .
C77 C -0.2302(3) 0.1935(2) -0.08053(18) 0.0604(7) Uani 1 1 d . . . . .
H77 H -0.268432 0.201142 -0.139567 0.073 Uiso 1 1 calc R U . . .
C78 C -0.2856(3) 0.1419(2) -0.03111(18) 0.0579(6) Uani 1 1 d . . . . .
H78 H -0.368511 0.108397 -0.050353 0.070 Uiso 1 1 calc R U . . .
C79 C 0.2616(3) 0.4914(3) 0.04557(19) 0.0727(8) Uani 1 1 d . . . . .
H79A H 0.197531 0.473517 0.071774 0.109 Uiso 1 1 calc R U . . .
H79B H 0.300017 0.562523 0.069931 0.109 Uiso 1 1 calc R U . . .
H79C H 0.327736 0.439596 0.057096 0.109 Uiso 1 1 calc R U . . .
C80 C 0.1985(3) 0.4892(2) -0.05090(17) 0.0536(6) Uani 1 1 d . . . . .
C81 C 0.1524(3) 0.5250(3) -0.18423(18) 0.0594(7) Uani 1 1 d . . . . .
H81 H 0.153094 0.556052 -0.233781 0.071 Uiso 1 1 calc R U . . .
C82 C 0.0704(3) 0.4429(3) -0.18266(18) 0.0611(7) Uani 1 1 d . . . . .
H82 H 0.005533 0.407859 -0.230920 0.073 Uiso 1 1 calc R U . . .
C83 C 0.6873(3) 0.8541(2) -0.03966(18) 0.0579(6) Uani 1 1 d . . . . .
H83 H 0.737065 0.900413 -0.059256 0.069 Uiso 1 1 calc R U . . .
C84 C 0.5721(3) 0.8037(2) -0.08850(17) 0.0583(7) Uani 1 1 d . . . . .
H84 H 0.529251 0.809413 -0.147378 0.070 Uiso 1 1 calc R U . . .
C85 C 0.6126(3) 0.7081(3) 0.12024(19) 0.0677(8) Uani 1 1 d . . . . .
H85A H 0.600159 0.763039 0.162545 0.102 Uiso 1 1 calc R U . . .
H85B H 0.691994 0.673549 0.145767 0.102 Uiso 1 1 calc R U . . .
H85C H 0.540990 0.655158 0.102528 0.102 Uiso 1 1 calc R U . . .
C86 C 0.6196(2) 0.7585(2) 0.04226(16) 0.0505(6) Uani 1 1 d . . . . .
C87 C 1.2057(3) 0.9770(2) 0.32157(18) 0.0577(6) Uani 1 1 d . . . . .
H87 H 1.287027 1.013362 0.340808 0.069 Uiso 1 1 calc R U . . .
C88 C 1.1278(3) 0.9574(2) 0.23716(18) 0.0581(6) Uani 1 1 d . . . . .
H88 H 1.146094 0.978233 0.188793 0.070 Uiso 1 1 calc R U . . .
C89 C 1.0326(3) 0.8891(2) 0.31929(16) 0.0499(6) Uani 1 1 d . . . . .
C90 C 0.9361(3) 0.8302(3) 0.3477(2) 0.0665(7) Uani 1 1 d . . . . .
H90A H 0.850539 0.836190 0.307396 0.100 Uiso 1 1 calc R U . . .
H90B H 0.939882 0.861175 0.405196 0.100 Uiso 1 1 calc R U . . .
H90C H 0.955663 0.755224 0.348831 0.100 Uiso 1 1 calc R U . . .
C1 C 0.7367(10) 0.5341(7) 0.7192(6) 0.094(2) Uani 0.5 1 d D U P A -1
C2 C 0.3540(9) 0.5064(8) 0.2647(5) 0.115(3) Uani 0.5 1 d D U P A -1
C3 C 0.2516(10) 0.5073(8) 0.2998(6) 0.109(3) Uani 0.5 1 d D U P A -1
C4 C 0.2156(7) 0.4077(7) 0.3187(6) 0.102(2) Uani 0.5 1 d D U P A -1
C5 C 0.2931(9) 0.3159(8) 0.3204(7) 0.100(3) Uani 0.5 1 d D U P A -1
C6 C 0.4085(8) 0.3207(7) 0.2995(5) 0.098(2) Uani 0.5 1 d D U P A -1
C7 C 0.4286(11) 0.4154(9) 0.2639(9) 0.109(3) Uani 0.5 1 d D U P A -1
C8 C 0.5628(10) 0.4514(8) 0.2762(6) 0.118(3) Uani 0.5 1 d D U P A -1
C9 C 0.5673(11) 0.5710(8) 0.2837(6) 0.123(3) Uani 0.5 1 d D U P A -1
C10 C 0.4343(12) 0.6071(9) 0.2770(9) 0.126(4) Uani 0.5 1 d D U P A -1
C11 C 0.4155(12) 0.6915(9) 0.3250(8) 0.138(4) Uani 0.5 1 d D U P A -1
C12 C 0.3169(10) 0.6934(8) 0.3692(7) 0.128(3) Uani 0.5 1 d D U P A -1
C13 C 0.2293(8) 0.6049(7) 0.3554(6) 0.106(3) Uani 0.5 1 d D U P A -1
C14 C 0.1805(9) 0.5934(9) 0.4249(6) 0.115(3) Uani 0.5 1 d D U P A -1
C15 C 0.1361(10) 0.4854(9) 0.4368(7) 0.128(3) Uani 0.5 1 d D U P A -1
C16 C 0.1532(11) 0.4029(9) 0.3859(8) 0.126(4) Uani 0.5 1 d D U P A -1
C17 C 0.1943(8) 0.3035(9) 0.4281(7) 0.134(3) Uani 0.5 1 d D U P A -1
C18 C 0.2832(9) 0.2512(9) 0.3882(7) 0.118(3) Uani 0.5 1 d D U P A -1
C19 C 0.3834(9) 0.2027(11) 0.4359(7) 0.108(3) Uani 0.5 1 d D U P A -1
C20 C 0.5074(7) 0.2119(6) 0.4235(5) 0.0843(18) Uani 0.5 1 d D U P A -1
C21 C 0.5196(9) 0.2656(8) 0.3526(6) 0.090(2) Uani 0.5 1 d D U P A -1
C22 C 0.6469(8) 0.3115(7) 0.3703(5) 0.0906(19) Uani 0.5 1 d D U P A -1
C23 C 0.6632(12) 0.4026(9) 0.3244(8) 0.111(3) Uani 0.5 1 d D U P A -1
C24 C 0.7743(9) 0.4730(8) 0.3845(6) 0.115(3) Uani 0.5 1 d D U P A -1
C25 C 0.7792(12) 0.5781(8) 0.3896(7) 0.123(3) Uani 0.5 1 d D U P A -1
C26 C 0.6670(12) 0.6305(10) 0.3373(8) 0.138(4) Uani 0.5 1 d D U P A -1
C27 C 0.6469(12) 0.7280(10) 0.3907(8) 0.146(4) Uani 0.5 1 d D U P A -1
C28 C 0.5283(11) 0.7573(8) 0.3857(7) 0.147(3) Uani 0.5 1 d D U P A -1
C29 C 0.4962(11) 0.7942(8) 0.4647(7) 0.139(4) Uani 0.5 1 d D U P A -1
C30 C 0.3617(10) 0.7547(7) 0.4518(7) 0.125(3) Uani 0.5 1 d D U P A -1
C31 C 0.3305(9) 0.7281(7) 0.5272(6) 0.114(3) Uani 0.5 1 d D U P A -1
C32 C 0.2272(10) 0.6509(9) 0.5087(7) 0.129(3) Uani 0.5 1 d D U P A -1
C33 C 0.2209(10) 0.5858(10) 0.5779(7) 0.146(4) Uani 0.5 1 d D U P A -1
C34 C 0.1592(8) 0.4814(10) 0.5302(7) 0.132(3) Uani 0.5 1 d D U P A -1
C35 C 0.1975(13) 0.3929(11) 0.5659(8) 0.155(4) Uani 0.5 1 d D U P A -1
C36 C 0.2116(11) 0.2965(11) 0.5122(8) 0.143(4) Uani 0.5 1 d D U P A -1
C37 C 0.3248(11) 0.2422(10) 0.5656(7) 0.135(3) Uani 0.5 1 d D U P A -1
C38 C 0.4059(9) 0.2002(7) 0.5284(6) 0.115(3) Uani 0.5 1 d D U P A -1
C39 C 0.5498(10) 0.2094(9) 0.5749(6) 0.111(3) Uani 0.5 1 d D U P A -1
C40 C 0.6069(9) 0.2187(7) 0.5066(5) 0.089(2) Uani 0.5 1 d D U P A -1
C41 C 0.7195(7) 0.2830(6) 0.5229(5) 0.0807(18) Uani 0.5 1 d D U P A -1
C42 C 0.7414(9) 0.3197(8) 0.4500(5) 0.095(2) Uani 0.5 1 d D U P A -1
C43 C 0.8236(9) 0.4200(8) 0.4652(6) 0.108(3) Uani 0.5 1 d D U P A -1
C44 C 0.8686(11) 0.4756(8) 0.5393(7) 0.106(3) Uani 0.5 1 d D U P A -1
C45 C 0.8680(9) 0.5934(8) 0.5478(7) 0.114(3) Uani 0.5 1 d D U P A -1
C46 C 0.8275(11) 0.6430(9) 0.4784(7) 0.122(3) Uani 0.5 1 d D U P A -1
C47 C 0.7452(12) 0.7345(9) 0.4773(8) 0.141(4) Uani 0.5 1 d D U P A -1
C48 C 0.7147(9) 0.7680(7) 0.5465(8) 0.130(3) Uani 0.5 1 d D U P A -1
C49 C 0.5806(11) 0.8005(10) 0.5416(8) 0.132(4) Uani 0.5 1 d D U P A -1
C50 C 0.5564(8) 0.7671(6) 0.6179(6) 0.111(3) Uani 0.5 1 d D U P A -1
C51 C 0.4336(9) 0.7343(8) 0.6161(6) 0.116(3) Uani 0.5 1 d D U P A -1
C52 C 0.4290(9) 0.6622(8) 0.6780(6) 0.124(3) Uani 0.5 1 d D U P A -1
C53 C 0.3095(10) 0.5920(10) 0.6541(8) 0.127(4) Uani 0.5 1 d D U P A -1
C54 C 0.3503(10) 0.4887(10) 0.6921(7) 0.145(3) Uani 0.5 1 d D U P A -1
C55 C 0.2963(11) 0.3971(10) 0.6536(8) 0.135(4) Uani 0.5 1 d D U P A -1
C56 C 0.3754(10) 0.3029(10) 0.6521(7) 0.127(3) Uani 0.5 1 d D U P A -1
C57 C 0.5006(9) 0.3129(8) 0.6907(6) 0.113(3) Uani 0.5 1 d D U P A -1
C58 C 0.5943(10) 0.2655(8) 0.6497(7) 0.106(3) Uani 0.5 1 d D U P A -1
C59 C 0.7096(8) 0.3408(8) 0.6737(5) 0.092(2) Uani 0.5 1 d D U P A -1
C60 C 0.7716(7) 0.3472(6) 0.6112(5) 0.0764(17) Uani 0.5 1 d D U P A -1
C61 C 0.8403(8) 0.4438(7) 0.6153(6) 0.089(2) Uani 0.5 1 d D U P A -1
C62 C 0.8210(7) 0.5365(6) 0.6690(5) 0.0861(19) Uani 0.5 1 d D U P A -1
C63 C 0.8379(12) 0.6315(7) 0.6275(7) 0.106(3) Uani 0.5 1 d D U P A -1
C64 C 0.7653(9) 0.7146(8) 0.6268(7) 0.116(3) Uani 0.5 1 d D U P A -1
C65 C 0.6674(9) 0.7155(8) 0.6704(7) 0.108(3) Uani 0.5 1 d D U P A -1
C66 C 0.6572(8) 0.6289(7) 0.7183(5) 0.110(2) Uani 0.5 1 d D U P A -1
C67 C 0.5350(10) 0.6091(10) 0.7273(10) 0.123(3) Uani 0.5 1 d D U P A -1
C68 C 0.4919(11) 0.5005(10) 0.7377(7) 0.136(3) Uani 0.5 1 d D U P A -1
C69 C 0.5615(11) 0.4174(10) 0.7371(9) 0.123(3) Uani 0.5 1 d D U P A -1
C70 C 0.6878(8) 0.4287(7) 0.7247(4) 0.096(2) Uani 0.5 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.862(2) . ?
Cu1 N3 1.862(2) . ?
Cu2 Cu4 3.0439(6) 2_665 ?
Cu2 N4 1.857(2) . ?
Cu2 N5 1.855(2) . ?
Cu3 N6 1.861(2) . ?
Cu3 N7 1.866(2) . ?
Cu4 N8 1.859(2) . ?
Cu4 N9 1.866(2) . ?
Cu5 N1 1.869(2) 2_666 ?
Cu5 N10 1.869(2) . ?
N1 C72 1.344(4) . ?
N1 C74 1.371(4) . ?
N2 C72 1.342(3) . ?
N2 C73 1.378(4) . ?
N3 C76 1.344(4) . ?
N3 C78 1.375(3) . ?
N4 C76 1.343(3) . ?
N4 C77 1.375(4) . ?
N5 C80 1.338(3) . ?
N5 C82 1.376(4) . ?
N6 C80 1.342(3) . ?
N6 C81 1.376(4) . ?
N7 C84 1.375(4) . ?
N7 C86 1.335(3) . ?
N8 C83 1.380(3) . ?
N8 C86 1.341(3) . ?
N9 C88 1.376(4) . ?
N9 C89 1.342(3) . ?
N10 C87 1.367(4) . ?
N10 C89 1.339(3) . ?
C71 C72 1.487(4) . ?
C73 C74 1.357(4) . ?
C75 C76 1.487(4) . ?
C77 C78 1.351(4) . ?
C79 C80 1.491(4) . ?
C81 C82 1.353(4) . ?
C83 C84 1.351(4) . ?
C85 C86 1.493(4) . ?
C87 C88 1.354(4) . ?
C89 C90 1.485(4) . ?
C1 C62 1.412(10) . ?
C1 C66 1.472(10) . ?
C1 C70 1.428(10) . ?
C2 C3 1.406(11) . ?
C2 C7 1.405(11) . ?
C2 C10 1.473(11) . ?
C3 C4 1.387(10) . ?
C3 C13 1.505(10) . ?
C4 C5 1.426(10) . ?
C4 C16 1.463(11) . ?
C5 C6 1.404(10) . ?
C5 C18 1.459(11) . ?
C6 C7 1.409(10) . ?
C6 C21 1.468(10) . ?
C7 C8 1.465(11) . ?
C8 C9 1.478(11) . ?
C8 C23 1.320(11) . ?
C9 C10 1.495(11) . ?
C9 C26 1.310(11) . ?
C10 C11 1.299(12) . ?
C11 C12 1.470(11) . ?
C11 C28 1.472(11) . ?
C12 C13 1.394(11) . ?
C12 C30 1.405(11) . ?
C13 C14 1.413(11) . ?
C14 C15 1.472(11) . ?
C14 C32 1.401(11) . ?
C15 C16 1.304(11) . ?
C15 C34 1.463(11) . ?
C16 C17 1.482(11) . ?
C17 C18 1.454(11) . ?
C17 C36 1.329(11) . ?
C18 C19 1.315(11) . ?
C19 C20 1.432(10) . ?
C19 C38 1.445(11) . ?
C20 C21 1.430(10) . ?
C20 C40 1.426(10) . ?
C21 C22 1.418(10) . ?
C22 C23 1.458(10) . ?
C22 C42 1.363(10) . ?
C23 C24 1.486(11) . ?
C24 C25 1.300(11) . ?
C24 C43 1.475(10) . ?
C25 C26 1.453(11) . ?
C25 C46 1.504(11) . ?
C26 C27 1.475(11) . ?
C27 C28 1.327(11) . ?
C27 C47 1.461(11) . ?
C28 C29 1.464(11) . ?
C29 C30 1.479(11) . ?
C29 C49 1.284(11) . ?
C30 C31 1.438(11) . ?
C31 C32 1.401(11) . ?
C31 C51 1.511(10) . ?
C32 C33 1.470(11) . ?
C33 C34 1.470(11) . ?
C33 C53 1.294(12) . ?
C34 C35 1.309(11) . ?
C35 C36 1.447(12) . ?
C35 C55 1.478(12) . ?
C36 C37 1.479(11) . ?
C37 C38 1.307(11) . ?
C37 C56 1.453(11) . ?
C38 C39 1.500(10) . ?
C39 C40 1.447(10) . ?
C39 C58 1.276(11) . ?
C40 C41 1.388(9) . ?
C41 C42 1.398(10) . ?
C41 C60 1.496(9) . ?
C42 C43 1.475(11) . ?
C43 C44 1.266(11) . ?
C44 C45 1.457(10) . ?
C44 C61 1.455(10) . ?
C45 C46 1.295(11) . ?
C45 C63 1.468(11) . ?
C46 C47 1.457(11) . ?
C47 C48 1.302(11) . ?
C48 C49 1.500(11) . ?
C48 C64 1.474(11) . ?
C49 C50 1.446(11) . ?
C50 C51 1.381(10) . ?
C50 C65 1.440(10) . ?
C51 C52 1.426(11) . ?
C52 C53 1.473(11) . ?
C52 C67 1.395(11) . ?
C53 C54 1.494(12) . ?
C54 C55 1.275(11) . ?
C54 C68 1.476(11) . ?
C55 C56 1.467(11) . ?
C56 C57 1.301(11) . ?
C57 C58 1.484(10) . ?
C57 C69 1.463(11) . ?
C58 C59 1.474(10) . ?
C59 C60 1.396(9) . ?
C59 C70 1.371(10) . ?
C60 C61 1.388(9) . ?
C61 C62 1.430(10) . ?
C62 C63 1.457(10) . ?
C63 C64 1.309(11) . ?
C64 C65 1.456(11) . ?
C65 C66 1.416(10) . ?
C66 C67 1.404(11) . ?
C67 C68 1.467(11) . ?
C68 C69 1.291(11) . ?
C69 C70 1.459(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N2 175.91(10) . . ?
N4 Cu2 Cu4 96.16(7) . 2_665 ?
N5 Cu2 Cu4 89.91(7) . 2_665 ?
N5 Cu2 N4 172.75(10) . . ?
N6 Cu3 N7 175.51(10) . . ?
N8 Cu4 Cu2 87.39(7) . 2_665 ?
N8 Cu4 N9 177.66(10) . . ?
N9 Cu4 Cu2 93.94(7) . 2_665 ?
N10 Cu5 N1 179.63(10) . 2_666 ?
C72 N1 Cu5 127.78(19) . 2_666 ?
C72 N1 C74 105.4(2) . . ?
C74 N1 Cu5 126.8(2) . 2_666 ?
C72 N2 Cu1 128.0(2) . . ?
C72 N2 C73 105.0(2) . . ?
C73 N2 Cu1 127.00(19) . . ?
C76 N3 Cu1 128.72(19) . . ?
C76 N3 C78 105.5(2) . . ?
C78 N3 Cu1 125.32(19) . . ?
C76 N4 Cu2 128.10(19) . . ?
C76 N4 C77 105.6(2) . . ?
C77 N4 Cu2 126.02(19) . . ?
C80 N5 Cu2 130.51(19) . . ?
C80 N5 C82 105.2(2) . . ?
C82 N5 Cu2 124.09(19) . . ?
C80 N6 Cu3 128.71(18) . . ?
C80 N6 C81 105.0(2) . . ?
C81 N6 Cu3 125.88(19) . . ?
C84 N7 Cu3 127.97(18) . . ?
C86 N7 Cu3 126.65(19) . . ?
C86 N7 C84 105.4(2) . . ?
C83 N8 Cu4 127.94(19) . . ?
C86 N8 Cu4 127.03(18) . . ?
C86 N8 C83 104.9(2) . . ?
C88 N9 Cu4 126.74(18) . . ?
C89 N9 Cu4 127.58(19) . . ?
C89 N9 C88 105.4(2) . . ?
C87 N10 Cu5 126.86(19) . . ?
C89 N10 Cu5 127.80(19) . . ?
C89 N10 C87 105.2(2) . . ?
N1 C72 C71 124.5(2) . . ?
N2 C72 N1 112.5(2) . . ?
N2 C72 C71 123.0(3) . . ?
C74 C73 N2 108.6(2) . . ?
C73 C74 N1 108.5(3) . . ?
N3 C76 C75 124.1(3) . . ?
N4 C76 N3 111.8(2) . . ?
N4 C76 C75 124.0(3) . . ?
C78 C77 N4 108.5(2) . . ?
C77 C78 N3 108.6(2) . . ?
N5 C80 N6 112.6(2) . . ?
N5 C80 C79 123.1(3) . . ?
N6 C80 C79 124.3(3) . . ?
C82 C81 N6 108.7(2) . . ?
C81 C82 N5 108.5(2) . . ?
C84 C83 N8 108.5(2) . . ?
C83 C84 N7 108.5(2) . . ?
N7 C86 N8 112.6(2) . . ?
N7 C86 C85 124.1(2) . . ?
N8 C86 C85 123.3(2) . . ?
C88 C87 N10 109.1(2) . . ?
C87 C88 N9 108.0(2) . . ?
N9 C89 C90 123.7(2) . . ?
N10 C89 N9 112.3(2) . . ?
N10 C89 C90 124.1(2) . . ?
C62 C1 C66 115.3(8) . . ?
C62 C1 C70 115.2(7) . . ?
C70 C1 C66 121.0(8) . . ?
C3 C2 C10 118.5(9) . . ?
C7 C2 C3 121.5(9) . . ?
C7 C2 C10 110.8(8) . . ?
C2 C3 C13 121.7(9) . . ?
C4 C3 C2 115.3(9) . . ?
C4 C3 C13 116.0(8) . . ?
C3 C4 C5 122.4(8) . . ?
C3 C4 C16 119.8(9) . . ?
C5 C4 C16 108.1(8) . . ?
C4 C5 C18 109.7(8) . . ?
C6 C5 C4 121.5(8) . . ?
C6 C5 C18 120.2(8) . . ?
C5 C6 C7 114.5(8) . . ?
C5 C6 C21 117.6(8) . . ?
C7 C6 C21 120.3(8) . . ?
C2 C7 C6 122.8(9) . . ?
C2 C7 C8 109.1(9) . . ?
C6 C7 C8 117.8(9) . . ?
C7 C8 C9 106.9(8) . . ?
C23 C8 C7 122.0(9) . . ?
C23 C8 C9 119.1(9) . . ?
C8 C9 C10 108.1(8) . . ?
C26 C9 C8 122.2(9) . . ?
C26 C9 C10 117.8(9) . . ?
C2 C10 C9 105.1(8) . . ?
C11 C10 C2 119.8(10) . . ?
C11 C10 C9 122.3(10) . . ?
C10 C11 C12 123.6(10) . . ?
C10 C11 C28 119.4(10) . . ?
C12 C11 C28 105.6(9) . . ?
C13 C12 C11 120.6(9) . . ?
C13 C12 C30 119.5(9) . . ?
C30 C12 C11 111.6(9) . . ?
C12 C13 C3 115.4(9) . . ?
C12 C13 C14 115.0(9) . . ?
C14 C13 C3 121.0(9) . . ?
C13 C14 C15 119.5(9) . . ?
C32 C14 C13 125.7(9) . . ?
C32 C14 C15 106.0(9) . . ?
C16 C15 C14 117.6(9) . . ?
C16 C15 C34 122.3(10) . . ?
C34 C15 C14 108.3(9) . . ?
C4 C16 C17 107.3(8) . . ?
C15 C16 C4 125.7(10) . . ?
C15 C16 C17 115.7(10) . . ?
C18 C17 C16 107.7(8) . . ?
C36 C17 C16 123.2(10) . . ?
C36 C17 C18 119.2(9) . . ?
C17 C18 C5 107.3(8) . . ?
C19 C18 C5 121.8(9) . . ?
C19 C18 C17 120.2(10) . . ?
C18 C19 C20 121.0(9) . . ?
C18 C19 C38 120.4(10) . . ?
C20 C19 C38 107.7(8) . . ?
C21 C20 C19 119.6(8) . . ?
C40 C20 C19 109.0(7) . . ?
C40 C20 C21 122.8(7) . . ?
C20 C21 C6 119.4(8) . . ?
C22 C21 C6 119.0(8) . . ?
C22 C21 C20 112.3(7) . . ?
C21 C22 C23 118.2(8) . . ?
C42 C22 C21 124.3(7) . . ?
C42 C22 C23 109.4(8) . . ?
C8 C23 C22 121.9(10) . . ?
C8 C23 C24 117.1(9) . . ?
C22 C23 C24 107.1(8) . . ?
C25 C24 C23 123.7(9) . . ?
C25 C24 C43 119.5(9) . . ?
C43 C24 C23 106.6(7) . . ?
C24 C25 C26 118.5(10) . . ?
C24 C25 C46 118.9(9) . . ?
C26 C25 C46 107.2(9) . . ?
C9 C26 C25 119.4(10) . . ?
C9 C26 C27 120.4(11) . . ?
C25 C26 C27 108.4(9) . . ?
C28 C27 C26 121.1(11) . . ?
C28 C27 C47 118.0(11) . . ?
C47 C27 C26 108.3(9) . . ?
C27 C28 C11 118.9(10) . . ?
C27 C28 C29 121.1(10) . . ?
C29 C28 C11 107.7(9) . . ?
C28 C29 C30 108.4(9) . . ?
C49 C29 C28 122.2(10) . . ?
C49 C29 C30 119.0(10) . . ?
C12 C30 C29 106.6(9) . . ?
C12 C30 C31 124.2(9) . . ?
C31 C30 C29 118.1(9) . . ?
C30 C31 C51 121.1(9) . . ?
C32 C31 C30 114.8(9) . . ?
C32 C31 C51 117.3(9) . . ?
C14 C32 C31 118.7(9) . . ?
C14 C32 C33 112.9(9) . . ?
C31 C32 C33 118.7(9) . . ?
C34 C33 C32 104.2(9) . . ?
C53 C33 C32 123.4(10) . . ?
C53 C33 C34 121.8(11) . . ?
C15 C34 C33 108.5(9) . . ?
C35 C34 C15 120.5(10) . . ?
C35 C34 C33 118.3(10) . . ?
C34 C35 C36 120.1(11) . . ?
C34 C35 C55 121.3(11) . . ?
C36 C35 C55 109.2(9) . . ?
C17 C36 C35 118.1(11) . . ?
C17 C36 C37 120.2(10) . . ?
C35 C36 C37 106.8(9) . . ?
C38 C37 C36 118.9(10) . . ?
C38 C37 C56 119.3(9) . . ?
C56 C37 C36 109.0(9) . . ?
C19 C38 C39 108.4(7) . . ?
C37 C38 C19 120.9(9) . . ?
C37 C38 C39 121.2(9) . . ?
C40 C39 C38 104.8(7) . . ?
C58 C39 C38 119.3(9) . . ?
C58 C39 C40 121.9(9) . . ?
C20 C40 C39 110.0(7) . . ?
C41 C40 C20 120.2(7) . . ?
C41 C40 C39 120.6(8) . . ?
C40 C41 C42 116.4(7) . . ?
C40 C41 C60 116.7(7) . . ?
C42 C41 C60 120.7(7) . . ?
C22 C42 C41 121.9(8) . . ?
C22 C42 C43 110.9(8) . . ?
C41 C42 C43 117.2(7) . . ?
C42 C43 C24 105.8(7) . . ?
C44 C43 C24 120.8(9) . . ?
C44 C43 C42 123.0(9) . . ?
C43 C44 C45 121.0(9) . . ?
C43 C44 C61 121.2(9) . . ?
C61 C44 C45 105.5(7) . . ?
C44 C45 C63 108.9(7) . . ?
C46 C45 C44 119.9(9) . . ?
C46 C45 C63 121.0(9) . . ?
C45 C46 C25 119.6(9) . . ?
C45 C46 C47 119.9(10) . . ?
C47 C46 C25 107.8(9) . . ?
C46 C47 C27 108.2(9) . . ?
C48 C47 C27 119.8(10) . . ?
C48 C47 C46 120.1(10) . . ?
C47 C48 C49 122.5(10) . . ?
C47 C48 C64 120.0(9) . . ?
C64 C48 C49 106.6(8) . . ?
C29 C49 C48 116.4(10) . . ?
C29 C49 C50 124.9(11) . . ?
C50 C49 C48 106.9(8) . . ?
C51 C50 C49 122.0(9) . . ?
C51 C50 C65 119.2(9) . . ?
C65 C50 C49 110.2(8) . . ?
C50 C51 C31 114.6(9) . . ?
C50 C51 C52 115.7(9) . . ?
C52 C51 C31 121.6(9) . . ?
C51 C52 C53 115.6(9) . . ?
C67 C52 C51 124.9(9) . . ?
C67 C52 C53 110.2(9) . . ?
C33 C53 C52 122.8(10) . . ?
C33 C53 C54 117.9(10) . . ?
C52 C53 C54 105.8(8) . . ?
C55 C54 C53 121.9(10) . . ?
C55 C54 C68 120.6(10) . . ?
C68 C54 C53 107.5(9) . . ?
C54 C55 C35 118.6(11) . . ?
C54 C55 C56 120.0(11) . . ?
C56 C55 C35 107.2(9) . . ?
C37 C56 C55 107.8(9) . . ?
C57 C56 C37 118.8(9) . . ?
C57 C56 C55 119.8(10) . . ?
C56 C57 C58 122.7(9) . . ?
C56 C57 C69 119.8(9) . . ?
C69 C57 C58 105.4(8) . . ?
C39 C58 C57 118.5(9) . . ?
C39 C58 C59 122.6(9) . . ?
C59 C58 C57 108.5(8) . . ?
C60 C59 C58 117.0(7) . . ?
C70 C59 C58 107.2(8) . . ?
C70 C59 C60 124.1(8) . . ?
C59 C60 C41 120.9(7) . . ?
C61 C60 C41 116.1(7) . . ?
C61 C60 C59 116.8(7) . . ?
C60 C61 C44 121.4(8) . . ?
C60 C61 C62 118.7(7) . . ?
C62 C61 C44 111.0(7) . . ?
C1 C62 C61 123.1(7) . . ?
C1 C62 C63 121.9(8) . . ?
C61 C62 C63 107.1(7) . . ?
C62 C63 C45 107.5(7) . . ?
C64 C63 C45 119.0(10) . . ?
C64 C63 C62 121.5(9) . . ?
C63 C64 C48 119.9(9) . . ?
C63 C64 C65 120.3(9) . . ?
C65 C64 C48 108.6(8) . . ?
C50 C65 C64 107.7(8) . . ?
C66 C65 C50 123.2(8) . . ?
C66 C65 C64 119.3(8) . . ?
C65 C66 C1 121.2(8) . . ?
C67 C66 C1 115.7(9) . . ?
C67 C66 C65 116.2(9) . . ?
C52 C67 C66 118.9(10) . . ?
C52 C67 C68 109.6(9) . . ?
C66 C67 C68 121.3(10) . . ?
C67 C68 C54 106.9(9) . . ?
C69 C68 C54 119.5(10) . . ?
C69 C68 C67 122.6(10) . . ?
C68 C69 C57 120.2(10) . . ?
C68 C69 C70 120.3(10) . . ?
C70 C69 C57 107.3(8) . . ?
C1 C70 C69 118.9(8) . . ?
C59 C70 C1 119.9(7) . . ?
C59 C70 C69 111.5(8) . . ?

####################################################################### 
# 
# 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_C60-Saturn-250K
_database_code_depnum_ccdc_archive 'CCDC 1943397'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H50 Cu10 N20, 2(C30)'
_chemical_formula_sum            'C100 H50 Cu10 N20'
_chemical_formula_weight         2167.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cu'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   10.3986(3)
_cell_length_b                   30.8174(8)
_cell_length_c                   12.2534(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.742(2)
_cell_angle_gamma                90
_cell_volume                     3924.88(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6934
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      64.7710
_cell_measurement_theta_min      4.4400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9946
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        65.225
_diffrn_reflns_theta_max         65.225
_diffrn_reflns_theta_min         3.609
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  18.00   0.50    0.50    --    0.00  38.00 -60.00   70
  2  ω     55.00  88.00   0.50    0.50    --    0.00  38.00 -60.00   66
  3  ω     -7.00  18.00   0.50    0.50    --    0.00 -19.00  30.00   50
  4  ω    -87.00 -62.00   0.50    0.50    --    0.00 -19.00  30.00   50
  5  ω     54.00 162.00   0.50    1.37    --   77.20  77.00   0.00  216
  6  ω     58.00 167.00   0.50    1.37    --   77.20  45.00 -30.00  218
  7  ω      9.00 107.00   0.50    1.37    --   77.20 -77.00  90.00  196
  8  ω     54.00 167.00   0.50    1.37    --   77.20  61.00-120.00  226
  9  ω     37.00 101.00   0.50    1.37    --   77.20 -61.00  90.00  128
 10  ω    123.00 149.00   0.50    1.37    --   77.20  30.00 120.00   52
 11  ω     22.00  48.00   0.50    1.37    --   77.20 -82.00-150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0072676000
_diffrn_orient_matrix_UB_12      -0.0442580000
_diffrn_orient_matrix_UB_13      -0.0585186000
_diffrn_orient_matrix_UB_21      0.0880072000
_diffrn_orient_matrix_UB_22      0.0173290000
_diffrn_orient_matrix_UB_23      -0.0889799000
_diffrn_orient_matrix_UB_31      0.1189302000
_diffrn_orient_matrix_UB_32      -0.0155255000
_diffrn_orient_matrix_UB_33      0.0670145000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3031
_reflns_number_total             3338
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     2358
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      0.882
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+4.1312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1323
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C33 \\sim C36-C35 \\sim C38-C37 \\sim C40-C39 \\sim C43-C42 \\sim C45-C46
\\sim C47-C59 \\sim C48-C49
 \\sim C52-C51 \\sim C53-C61 \\sim C55-C54 \\sim C56-C57 \\sim C58-C44 \\sim
C60-C50
 with sigma of 0.02
 C32-C49 \\sim C32-C33 \\sim C35-C34 \\sim C36-C37 \\sim C39-C38 \\sim C40-C41
\\sim C41-C42 \\sim C43-C44
 \\sim C45-C44 \\sim C46-C47 \\sim C47-C48 \\sim C49-C50 \\sim C51-C50 \\sim
C51-C33 \\sim C52-C36 \\sim C53-
 C52 \\sim C54-C53 \\sim C54-C37 \\sim C55-C40 \\sim C56-C55 \\sim C56-C42
\\sim C58-C59 \\sim C58-C57 ~
 C60-C61 \\sim C60-C59 \\sim C61-C57
 with sigma of 0.02
 C33-C49 \\sim C40-C42 \\sim C52-C54 \\sim C57-C60 \\sim C33-C50 \\sim C36-C54
\\sim C37-C52 \\sim C40-C56
 \\sim C42-C55 \\sim C49-C51 \\sim C57-C59 \\sim C58-C60 \\sim C32-C50 \\sim
C32-C51 \\sim C36-C53 \\sim C37-
 C53 \\sim C41-C55 \\sim C41-C56 \\sim C43-C45 \\sim C46-C48 \\sim C58-C61
\\sim C59-C61
 with sigma of 0.04
 C32-C48 \\sim C32-C34 \\sim C33-C35 \\sim C33-C52 \\sim C35-C52 \\sim C38-C54
\\sim C38-C40 \\sim C39-C41
 \\sim C40-C54 \\sim C41-C43 \\sim C42-C57 \\sim C42-C44 \\sim C44-C57 \\sim
C45-C58 \\sim C46-C59 \\sim C47-
 C49 \\sim C47-C60 \\sim C49-C60 \\sim C50-C61 \\sim C51-C53 \\sim C53-C55
\\sim C56-C61 \\sim C35-C37 ~
 C36-C38 \\sim C44-C46 \\sim C44-C59 \\sim C45-C47 \\sim C47-C58 \\sim C50-C52
\\sim C51-C60 \\sim C52-C61
 \\sim C53-C57 \\sim C53-C60 \\sim C54-C56 \\sim C54-C61 \\sim C55-C57 \\sim
C34-C36 \\sim C34-C51 \\sim C36-
 C51 \\sim C37-C39 \\sim C37-C55 \\sim C39-C55 \\sim C43-C56 \\sim C43-C58
\\sim C48-C50 \\sim C48-C59 ~
 C50-C59 \\sim C56-C58
 with sigma of 0.04
3. Restrained planarity
 C32, C49, C50, C51
 with sigma of 0.1
 C33, C34, C51, C52
 with sigma of 0.1
 C33, C49, C50, C51
 with sigma of 0.1
 C35, C36, C51, C52
 with sigma of 0.1
 C37, C52, C53, C54
 with sigma of 0.1
 C40, C41, C55, C56
 with sigma of 0.1
 C40, C41, C42, C55
 with sigma of 0.1
 C42, C43, C56, C57
 with sigma of 0.1
 C42, C43, C44, C58
 with sigma of 0.1
 C47, C48, C49, C59
 with sigma of 0.1
 C47, C48, C49, C50
 with sigma of 0.1
 C50, C53, C60, C61
 with sigma of 0.1
 C51, C52, C53, C61
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim
C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim
C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46,
 C47, C48, C49, C50, C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H00l(0.5) H00m(0.5) H00n(0.5) C32(0.5) C33(0.5) C34(0.5) C35(0.5)
 C36(0.5) C37(0.5) C38(0.5) C39(0.5) C40(0.5) C41(0.5) C42(0.5) C43(0.5)
 C44(0.5) C45(0.5) C46(0.5) C47(0.5) C48(0.5) C49(0.5) C50(0.5) C51(0.5)
 C52(0.5) C53(0.5) C54(0.5) C55(0.5) C56(0.5) C57(0.5) C58(0.5) C59(0.5)
 C60(0.5) C61(0.5)
7.a Riding coordinates:
 C00H(H00a,H00b,H00h)
7.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G)
7.c Idealised Me refined as rotating group:
 C00M(H00i,H00j,H00k), C00N(H00l,H00m,H00n)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.28517(7) 0.500000 0.04563(5) 0.0576(2) Uani 1 2 d S T P . .
Cu02 Cu 0.42794(5) 0.67792(2) 0.11488(4) 0.0649(2) Uani 1 1 d . . . . .
Cu03 Cu 0.80324(5) 0.78604(2) 0.33023(4) 0.0687(2) Uani 1 1 d . . . . .
N004 N 0.2827(2) 0.56000(9) 0.0444(2) 0.0537(6) Uani 1 1 d . . . . .
N005 N 0.3342(3) 0.62901(9) 0.0753(2) 0.0600(7) Uani 1 1 d . . . . .
N006 N 0.5222(3) 0.72635(10) 0.1568(2) 0.0618(7) Uani 1 1 d . . . . .
N007 N 0.9270(3) 0.80333(10) 0.4323(2) 0.0606(7) Uani 1 1 d . . . . .
N008 N 0.6666(3) 0.76832(10) 0.2402(2) 0.0639(7) Uani 1 1 d . . . . .
C009 C 0.3673(3) 0.58765(11) 0.0933(2) 0.0534(7) Uani 1 1 d . . . . .
C00A C 1.000000 0.77930(16) 0.500000 0.0590(11) Uani 1 2 d S T P . .
C00B C 0.6301(3) 0.72769(12) 0.2191(3) 0.0596(8) Uani 1 1 d . . . . .
C00C C 0.1908(3) 0.58581(12) -0.0048(3) 0.0606(8) Uani 1 1 d . . . . .
H00C H 0.118567 0.576002 -0.044018 0.073 Uiso 1 1 calc R . . . .
C00D C 0.2217(4) 0.62739(12) 0.0128(3) 0.0665(9) Uani 1 1 d . . . . .
H00D H 0.175095 0.651256 -0.012792 0.080 Uiso 1 1 calc R . . . .
C00E C 0.9558(3) 0.84569(11) 0.4586(3) 0.0640(8) Uani 1 1 d . . . . .
H00E H 0.920257 0.870157 0.425061 0.077 Uiso 1 1 calc R . . . .
C00F C 0.4889(4) 0.76850(12) 0.1382(3) 0.0659(9) Uani 1 1 d . . . . .
H00F H 0.417221 0.777883 0.097602 0.079 Uiso 1 1 calc R . . . .
C00G C 0.5765(4) 0.79429(13) 0.1881(3) 0.0695(9) Uani 1 1 d . . . . .
H00G H 0.576195 0.824466 0.187624 0.083 Uiso 1 1 calc R . . . .
C00H C 0.4826(3) 0.57409(13) 0.1597(3) 0.0671(9) Uani 1 1 d . . . . .
H00A H 0.468646 0.579872 0.235372 0.101 Uiso 1 1 d R . . . .
H00B H 0.556326 0.590052 0.136732 0.101 Uiso 1 1 d R . . . .
H00H H 0.497196 0.543612 0.149722 0.101 Uiso 1 1 d R . . . .
C00M C 0.6972(4) 0.68867(14) 0.2631(4) 0.0744(10) Uani 1 1 d . . . . .
H00I H 0.670548 0.683265 0.336157 0.112 Uiso 1 1 calc GR . . . .
H00J H 0.788486 0.693424 0.263653 0.112 Uiso 1 1 calc GR . . . .
H00K H 0.676103 0.664086 0.217897 0.112 Uiso 1 1 calc GR . . . .
C00N C 1.000000 0.73086(18) 0.500000 0.0811(16) Uani 1 2 d S T P . .
H00L H 0.939697 0.720474 0.551732 0.122 Uiso 0.5 1 calc GR . . A -1
H00M H 1.084557 0.720474 0.519836 0.122 Uiso 0.5 1 calc GR . . A -1
H00N H 0.975746 0.720474 0.428432 0.122 Uiso 0.5 1 calc GR . . A -1
C32 C 0.8592(10) 0.4498(3) 0.2681(6) 0.083(2) Uani 0.5 1 d D U . B -1
C33 C 0.8763(8) 0.4938(3) 0.2296(5) 0.080(2) Uani 0.5 1 d D U . B -1
C34 C 0.9972(8) 0.5102(2) 0.2137(5) 0.075(2) Uani 0.5 1 d D U . B -1
C35 C 1.0332(9) 0.5539(3) 0.2481(8) 0.067(2) Uani 0.5 1 d D U . B -1
C36 C 0.9433(10) 0.5797(5) 0.2967(12) 0.063(3) Uani 0.5 1 d D U . B -1
C37 C 0.9791(12) 0.6058(6) 0.3927(13) 0.064(4) Uani 0.5 1 d D U . B -1
C38 C 1.1047(14) 0.6044(8) 0.4326(13) 0.075(4) Uani 0.5 1 d D U . B -1
C39 C 1.1300(16) 0.6051(8) 0.5490(13) 0.079(4) Uani 0.5 1 d D U . B -1
C40 C 1.0286(16) 0.6048(6) 0.6186(13) 0.077(4) Uani 0.5 1 d D U . B -1
C41 C 1.0364(13) 0.5760(5) 0.7129(13) 0.080(4) Uani 0.5 1 d D U . B -1
C42 C 0.9089(12) 0.5592(3) 0.7296(7) 0.077(3) Uani 0.5 1 d D U . B -1
C43 C 0.8922(9) 0.5173(2) 0.7657(5) 0.083(2) Uani 0.5 1 d D U . B -1
C44 C 0.7894(7) 0.4910(3) 0.7173(5) 0.079(2) Uani 0.5 1 d D U . B -1
C45 C 0.8356(8) 0.4467(3) 0.7087(8) 0.071(2) Uani 0.5 1 d D U . B -1
C46 C 0.8009(13) 0.4214(4) 0.6190(10) 0.076(3) Uani 0.5 1 d D U . B -1
C47 C 0.7168(10) 0.4400(3) 0.5348(9) 0.085(3) Uani 0.5 1 d D U . B -1
C48 C 0.7602(14) 0.4229(4) 0.4313(9) 0.082(4) Uani 0.5 1 d D U . B -1
C49 C 0.7540(8) 0.4496(3) 0.3406(7) 0.084(2) Uani 0.5 1 d D U . B -1
C50 C 0.7042(6) 0.4936(3) 0.3503(6) 0.083(2) Uani 0.5 1 d D U . B -1
C51 C 0.7831(7) 0.5211(2) 0.2806(6) 0.0758(18) Uani 0.5 1 d D U . B -1
C52 C 0.8156(8) 0.5626(3) 0.3116(7) 0.0666(18) Uani 0.5 1 d D U . B -1
C53 C 0.7718(12) 0.5786(4) 0.4162(8) 0.071(3) Uani 0.5 1 d D U . B -1
C54 C 0.8723(13) 0.6051(6) 0.4665(11) 0.068(3) Uani 0.5 1 d D U . B -1
C55 C 0.8966(15) 0.6054(6) 0.5774(12) 0.073(4) Uani 0.5 1 d D U . B -1
C56 C 0.8225(12) 0.5767(4) 0.6450(9) 0.075(3) Uani 0.5 1 d D U . B -1
C57 C 0.7258(8) 0.5517(3) 0.5992(7) 0.083(2) Uani 0.5 1 d D U . B -1
C58 C 0.7083(6) 0.5077(3) 0.6373(6) 0.087(2) Uani 0.5 1 d D U . B -1
C59 C 0.6715(6) 0.4809(3) 0.5440(7) 0.085(2) Uani 0.5 1 d D U . B -1
C60 C 0.6649(6) 0.5088(3) 0.4483(7) 0.089(2) Uani 0.5 1 d D U . B -1
C61 C 0.6976(9) 0.5521(3) 0.4815(7) 0.082(2) Uani 0.5 1 d D U . 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
Cu01 N004 1.849(3) 6_565 ?
Cu01 N004 1.849(3) . ?
Cu02 N005 1.852(3) . ?
Cu02 N006 1.850(3) . ?
Cu03 N007 1.846(3) . ?
Cu03 N008 1.854(3) . ?
N004 C009 1.351(4) . ?
N004 C00C 1.369(4) . ?
N005 C009 1.337(4) . ?
N005 C00D 1.380(4) . ?
N006 C00B 1.338(4) . ?
N006 C00F 1.362(5) . ?
N007 C00A 1.332(4) . ?
N007 C00E 1.375(5) . ?
N008 C00B 1.332(5) . ?
N008 C00G 1.375(5) . ?
C009 C00H 1.488(5) . ?
C00A C00N 1.493(7) . ?
C00B C00M 1.483(5) . ?
C00C C00D 1.337(5) . ?
C00E C00E 1.348(7) 2_756 ?
C00F C00G 1.342(5) . ?
C32 C33 1.446(11) . ?
C32 C49 1.430(11) . ?
C33 C34 1.375(10) . ?
C33 C51 1.442(9) . ?
C34 C35 1.458(10) . ?
C35 C36 1.377(11) . ?
C36 C37 1.464(10) . ?
C36 C52 1.445(12) . ?
C37 C38 1.382(11) . ?
C37 C54 1.454(11) . ?
C38 C39 1.443(12) . ?
C39 C40 1.377(12) . ?
C40 C41 1.457(11) . ?
C40 C55 1.448(12) . ?
C41 C42 1.443(12) . ?
C42 C43 1.379(10) . ?
C42 C56 1.455(11) . ?
C43 C44 1.454(9) . ?
C44 C45 1.451(10) . ?
C44 C58 1.374(9) . ?
C45 C46 1.388(11) . ?
C46 C47 1.450(11) . ?
C47 C48 1.458(12) . ?
C47 C59 1.352(11) . ?
C48 C49 1.383(11) . ?
C49 C50 1.457(11) . ?
C50 C51 1.471(9) . ?
C50 C60 1.363(10) . ?
C51 C52 1.372(10) . ?
C52 C53 1.459(11) . ?
C53 C54 1.450(13) . ?
C53 C61 1.393(11) . ?
C54 C55 1.374(11) . ?
C55 C56 1.450(12) . ?
C56 C57 1.374(11) . ?
C57 C58 1.446(11) . ?
C57 C61 1.462(10) . ?
C58 C59 1.452(10) . ?
C59 C60 1.455(9) . ?
C60 C61 1.432(11) . ?

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
N004 Cu01 N004 178.19(17) 6_565 . ?
N006 Cu02 N005 178.99(13) . . ?
N007 Cu03 N008 173.75(13) . . ?
C009 N004 Cu01 128.2(2) . . ?
C009 N004 C00C 105.4(3) . . ?
C00C N004 Cu01 126.4(2) . . ?
C009 N005 Cu02 127.0(2) . . ?
C009 N005 C00D 105.5(3) . . ?
C00D N005 Cu02 127.3(2) . . ?
C00B N006 Cu02 127.7(3) . . ?
C00B N006 C00F 105.7(3) . . ?
C00F N006 Cu02 126.4(3) . . ?
C00A N007 Cu03 129.3(3) . . ?
C00A N007 C00E 105.4(3) . . ?
C00E N007 Cu03 125.1(3) . . ?
C00B N008 Cu03 127.0(3) . . ?
C00B N008 C00G 105.7(3) . . ?
C00G N008 Cu03 127.2(3) . . ?
N004 C009 C00H 124.6(3) . . ?
N005 C009 N004 111.6(3) . . ?
N005 C009 C00H 123.8(3) . . ?
N007 C00A N007 112.4(4) 2_756 . ?
N007 C00A C00N 123.8(2) . . ?
N007 C00A C00N 123.8(2) 2_756 . ?
N006 C00B C00M 124.0(3) . . ?
N008 C00B N006 111.7(3) . . ?
N008 C00B C00M 124.3(3) . . ?
C00D C00C N004 108.9(3) . . ?
C00C C00D N005 108.6(3) . . ?
C00E C00E N007 108.3(2) 2_756 . ?
C00G C00F N006 108.9(3) . . ?
C00F C00G N008 108.1(3) . . ?
C49 C32 C33 108.1(7) . . ?
C34 C33 C32 120.8(8) . . ?
C34 C33 C51 118.4(8) . . ?
C51 C33 C32 108.4(7) . . ?
C33 C34 C35 121.8(8) . . ?
C36 C35 C34 119.2(9) . . ?
C35 C36 C37 120.4(9) . . ?
C35 C36 C52 118.8(10) . . ?
C52 C36 C37 108.2(8) . . ?
C38 C37 C36 118.7(10) . . ?
C38 C37 C54 120.7(10) . . ?
C54 C37 C36 108.1(9) . . ?
C37 C38 C39 119.4(10) . . ?
C40 C39 C38 119.5(11) . . ?
C39 C40 C41 118.1(13) . . ?
C39 C40 C55 121.3(10) . . ?
C55 C40 C41 108.3(10) . . ?
C42 C41 C40 107.5(10) . . ?
C41 C42 C56 108.4(8) . . ?
C43 C42 C41 120.4(10) . . ?
C43 C42 C56 119.7(9) . . ?
C42 C43 C44 119.3(8) . . ?
C45 C44 C43 108.2(6) . . ?
C58 C44 C43 120.7(7) . . ?
C58 C44 C45 119.9(7) . . ?
C46 C45 C44 120.5(8) . . ?
C45 C46 C47 118.5(10) . . ?
C46 C47 C48 106.3(9) . . ?
C59 C47 C46 120.9(9) . . ?
C59 C47 C48 121.8(9) . . ?
C49 C48 C47 118.4(10) . . ?
C32 C49 C50 109.1(7) . . ?
C48 C49 C32 119.0(9) . . ?
C48 C49 C50 119.7(9) . . ?
C49 C50 C51 106.4(6) . . ?
C60 C50 C49 120.7(7) . . ?
C60 C50 C51 120.0(8) . . ?
C33 C51 C50 108.0(7) . . ?
C52 C51 C33 120.1(8) . . ?
C52 C51 C50 120.9(8) . . ?
C36 C52 C53 107.5(8) . . ?
C51 C52 C36 121.7(8) . . ?
C51 C52 C53 118.4(8) . . ?
C54 C53 C52 108.9(9) . . ?
C61 C53 C52 120.0(9) . . ?
C61 C53 C54 119.4(9) . . ?
C53 C54 C37 107.4(9) . . ?
C55 C54 C37 119.6(9) . . ?
C55 C54 C53 122.2(12) . . ?
C40 C55 C56 107.9(10) . . ?
C54 C55 C40 119.3(10) . . ?
C54 C55 C56 118.4(13) . . ?
C55 C56 C42 107.8(9) . . ?
C57 C56 C42 120.7(9) . . ?
C57 C56 C55 120.3(10) . . ?
C56 C57 C58 119.5(8) . . ?
C56 C57 C61 121.3(8) . . ?
C58 C57 C61 107.6(7) . . ?
C44 C58 C57 120.1(7) . . ?
C44 C58 C59 119.3(7) . . ?
C57 C58 C59 108.2(6) . . ?
C47 C59 C58 120.8(8) . . ?
C47 C59 C60 119.5(8) . . ?
C58 C59 C60 107.6(7) . . ?
C50 C60 C59 119.8(8) . . ?
C50 C60 C61 119.8(8) . . ?
C61 C60 C59 108.4(6) . . ?
C53 C61 C57 118.3(8) . . ?
C53 C61 C60 120.8(8) . . ?
C60 C61 C57 108.1(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.928
_oxdiff_exptl_absorpt_empirical_full_min 0.577
####################################################################### 
# 
# 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_C70-Saturn-300K
_database_code_depnum_ccdc_archive 'CCDC 1943402'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_audit_creation_date             2019-07-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.07.11 svn.r3635 for OlexSys, GUI svn.r5848)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H50 Cu10 N20, 0.5(C140)'
_chemical_formula_sum            'C110 H50 Cu10 N20'
_chemical_formula_weight         2287.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

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

_cell_length_a                   10.8776(2)
_cell_length_b                   12.45240(10)
_cell_length_c                   16.2822(2)
_cell_angle_alpha                95.7000(10)
_cell_angle_beta                 108.7480(10)
_cell_angle_gamma                91.3920(10)
_cell_volume                     2074.41(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    30810
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      64.9660
_cell_measurement_theta_min      3.5330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40820
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        65.215
_diffrn_reflns_theta_max         65.215
_diffrn_reflns_theta_min         2.885
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6853
_reflns_number_total             6968
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         6968
_refine_ls_number_restraints     7523
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+1.1599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C63-C64 \\sim C69-C68 \\sim C29-C49 \\sim C78-C23 \\sim C44-C43 \\sim C58-C39
\\sim C88-C89 \\sim C33-C53
 \\sim C81-C80 \\sim C86-C85 \\sim C55-C54 \\sim C35-C34 \\sim C37-C38 \\sim
C45-C46 \\sim C56-C57 \\sim C26-
 C79 \\sim C87-C36 \\sim C28-C27 \\sim C47-C48 \\sim C25-C24
 with sigma of 0.02
 C42-C22 \\sim C40-C90 \\sim C72-C77 \\sim C74-C75 \\sim C32-C84 \\sim C30-C82
\\sim C70-C59 \\sim C62-C61
 \\sim C50-C65 \\sim C52-C67
 with sigma of 0.02
 C69-C70 \\sim C32-C33 \\sim C30-C29 \\sim C84-C85 \\sim C82-C81 \\sim C63-C62
\\sim C68-C67 \\sim C78-C77
 \\sim C59-C58 \\sim C61-C44 \\sim C88-C75 \\sim C53-C52 \\sim C49-C50 \\sim
C42-C43 \\sim C22-C23 \\sim C40-
 C39 \\sim C90-C89 \\sim C80-C72 \\sim C74-C86 \\sim C64-C65
 with sigma of 0.02
 C55-C56 \\sim C55-C35 \\sim C46-C47 \\sim C27-C47 \\sim C35-C36 \\sim C37-C36
\\sim C37-C56 \\sim C46-C25
 \\sim C26-C27 \\sim C26-C25
 with sigma of 0.02
 C41-C60 \\sim C71-C66 \\sim C31-C51 \\sim C83-C73 \\sim C21-C76
 with sigma of 0.02
 C22-C21 \\sim C32-C31 \\sim C31-C30 \\sim C84-C83 \\sim C82-C83 \\sim C70-C71
\\sim C62-C71 \\sim C59-C60
 \\sim C60-C61 \\sim C21-C90 \\sim C76-C77 \\sim C76-C75 \\sim C51-C52 \\sim
C51-C50 \\sim C65-C66 \\sim C66-
 C67 \\sim C42-C41 \\sim C41-C40 \\sim C72-C73 \\sim C73-C74
 with sigma of 0.02
 C29-C28 \\sim C45-C44 \\sim C78-C79 \\sim C58-C57 \\sim C34-C85 \\sim C34-C33
\\sim C88-C87 \\sim C39-C38
 \\sim C28-C81 \\sim C43-C24 \\sim C69-C57 \\sim C45-C63 \\sim C68-C54 \\sim
C54-C53 \\sim C79-C80 \\sim C87-
 C86 \\sim C23-C24 \\sim C89-C38 \\sim C49-C48 \\sim C48-C64
 with sigma of 0.02
 C81-C29 \\sim C80-C78 \\sim C88-C86 \\sim C68-C53 \\sim C33-C85 \\sim C49-C64
\\sim C63-C44 \\sim C43-C23
 \\sim C89-C39 \\sim C58-C69 \\sim C81-C30 \\sim C80-C77 \\sim C72-C78 \\sim
C74-C88 \\sim C49-C65 \\sim C29-
 C82 \\sim C32-C85 \\sim C84-C33 \\sim C63-C61 \\sim C67-C53 \\sim C52-C68
\\sim C43-C22 \\sim C44-C62 ~
 C59-C69 \\sim C70-C58 \\sim C23-C42 \\sim C90-C39 \\sim C40-C89 \\sim C75-C86
\\sim C64-C50
 with sigma of 0.04
 C72-C74 \\sim C30-C32 \\sim C82-C84 \\sim C65-C67 \\sim C50-C52 \\sim C61-C59
\\sim C62-C70 \\sim C22-C90
 \\sim C42-C40 \\sim C77-C75
 with sigma of 0.04
 C64-C62 \\sim C80-C82 \\sim C49-C30 \\sim C29-C50 \\sim C32-C53 \\sim C84-C86
\\sim C63-C65 \\sim C67-C69
 \\sim C52-C33 \\sim C43-C61 \\sim C59-C39 \\sim C70-C68 \\sim C23-C77 \\sim
C75-C89 \\sim C81-C72 \\sim C74-
 C85 \\sim C44-C42 \\sim C78-C22 \\sim C90-C88 \\sim C40-C58 \\sim C28-C80
\\sim C79-C23 \\sim C89-C87 ~
 C34-C86 \\sim C28-C49 \\sim C81-C79 \\sim C48-C29 \\sim C48-C63 \\sim C45-C64
\\sim C45-C43 \\sim C24-C78
 \\sim C24-C44 \\sim C38-C58 \\sim C38-C88 \\sim C57-C39 \\sim C54-C69 \\sim
C54-C33 \\sim C34-C53 \\sim C87-
 C85 \\sim C57-C68 \\sim C28-C47 \\sim C28-C26 \\sim C27-C48 \\sim C48-C46
\\sim C47-C45 \\sim C45-C25 ~
 C46-C24 \\sim C24-C26 \\sim C25-C79 \\sim C38-C36 \\sim C38-C56 \\sim C37-C87
\\sim C37-C57 \\sim C57-C55
 \\sim C56-C54 \\sim C54-C35 \\sim C55-C34 \\sim C34-C36 \\sim C27-C79 \\sim
C35-C87 \\sim C81-C27 \\sim C27-
 C29 \\sim C80-C26 \\sim C49-C47 \\sim C63-C46 \\sim C46-C44 \\sim C43-C25
\\sim C25-C23 \\sim C78-C26 ~
 C89-C37 \\sim C88-C36 \\sim C37-C39 \\sim C58-C56 \\sim C56-C69 \\sim C55-C53
\\sim C33-C35 \\sim C35-C85
 \\sim C86-C36 \\sim C47-C64 \\sim C68-C55
 with sigma of 0.04
 C47-C26 \\sim C47-C25 \\sim C37-C55 \\sim C55-C36 \\sim C27-C46 \\sim C27-C25
\\sim C46-C26 \\sim C37-C35
 \\sim C56-C36 \\sim C56-C35 \\sim C79-C77 \\sim C75-C87 \\sim C28-C82 \\sim
C28-C30 \\sim C72-C79 \\sim C74-
 C87 \\sim C48-C50 \\sim C48-C65 \\sim C32-C34 \\sim C84-C34 \\sim C45-C62
\\sim C45-C61 \\sim C67-C54 ~
 C52-C54 \\sim C24-C22 \\sim C24-C42 \\sim C59-C57 \\sim C70-C57 \\sim C90-C38
\\sim C40-C38
 with sigma of 0.04
 C73-C82 \\sim C73-C84 \\sim C30-C51 \\sim C31-C52 \\sim C31-C50 \\sim C32-C51
\\sim C65-C71 \\sim C66-C70
 \\sim C66-C62 \\sim C67-C71 \\sim C61-C41 \\sim C59-C41 \\sim C22-C76 \\sim
C90-C76 \\sim C72-C83 \\sim C74-
 C83 \\sim C60-C40 \\sim C60-C42 \\sim C21-C77 \\sim C21-C75 \\sim C72-C76
\\sim C74-C76 \\sim C31-C84 ~
 C31-C82 \\sim C65-C51 \\sim C67-C51 \\sim C21-C40 \\sim C21-C42 \\sim C73-C77
\\sim C73-C75 \\sim C30-C83
 \\sim C32-C83 \\sim C66-C50 \\sim C66-C52 \\sim C61-C71 \\sim C60-C70 \\sim
C60-C62 \\sim C59-C71 \\sim C22-
 C41 \\sim C90-C41
 with sigma of 0.04
 C81-C83 \\sim C80-C73 \\sim C73-C86 \\sim C49-C51 \\sim C29-C31 \\sim C31-C33
\\sim C83-C85 \\sim C63-C71
 \\sim C64-C66 \\sim C66-C68 \\sim C51-C53 \\sim C43-C41 \\sim C44-C60 \\sim
C60-C58 \\sim C71-C69 \\sim C78-
 C76 \\sim C23-C21 \\sim C21-C89 \\sim C41-C39 \\sim C76-C88
 with sigma of 0.04
3. Restrained planarity
 C72, C73, C82, C83
 with sigma of 0.1
 C72, C78, C79, C80
 with sigma of 0.1
 C77, C78, C79, C80
 with sigma of 0.1
 C28, C29, C81, C82
 with sigma of 0.1
 C28, C29, C30, C81
 with sigma of 0.1
 C30, C82, C83, C84
 with sigma of 0.1
 C32, C34, C84, C85
 with sigma of 0.1
 C33, C34, C84, C85
 with sigma of 0.1
 C34, C85, C86, C87
 with sigma of 0.1
 C75, C86, C87, C88
 with sigma of 0.1
 C35, C36, C86, C87
 with sigma of 0.1
 C74, C75, C87, C88
 with sigma of 0.1
 C38, C87, C88, C89
 with sigma of 0.1
 C36, C37, C38, C89
 with sigma of 0.1
 C21, C40, C41, C90
 with sigma of 0.1
 C22, C23, C42, C43
 with sigma of 0.1
 C23, C24, C25, C26
 with sigma of 0.1
 C25, C27, C46, C47
 with sigma of 0.1
 C25, C26, C46, C47
 with sigma of 0.1
 C25, C26, C78, C79
 with sigma of 0.1
 C29, C30, C31, C49
 with sigma of 0.1
 C29, C30, C31, C51
 with sigma of 0.1
 C30, C31, C50, C51
 with sigma of 0.1
 C33, C34, C53, C54
 with sigma of 0.1
 C33, C34, C35, C55
 with sigma of 0.1
 C37, C38, C56, C57
 with sigma of 0.1
 C41, C42, C43, C60
 with sigma of 0.1
 C41, C42, C43, C44
 with sigma of 0.1
 C42, C43, C44, C61
 with sigma of 0.1
 C44, C45, C61, C62
 with sigma of 0.1
 C44, C61, C62, C63
 with sigma of 0.1
 C45, C48, C63, C64
 with sigma of 0.1
 C46, C47, C48, C64
 with sigma of 0.1
 C47, C48, C63, C64
 with sigma of 0.1
 C48, C50, C64, C65
 with sigma of 0.1
 C49, C50, C64, C65
 with sigma of 0.1
 C50, C51, C52, C65
 with sigma of 0.1
 C52, C53, C54, C67
 with sigma of 0.1
 C52, C53, C54, C68
 with sigma of 0.1
 C57, C59, C69, C70
 with sigma of 0.1
 C58, C59, C69, C70
 with sigma of 0.1
 C62, C63, C64, C71
 with sigma of 0.1
 C64, C65, C66, C71
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim
C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35,
 C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51,
  C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64, C65, C66,
 C67, C68, C69, C70, C71, C72, C73, C74, C75, C76, C77, C78, C79, C80, C81, C82,
  C83, C84, C85, C86, C87, C88, C89, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C21(0.5) C22(0.5) C23(0.5) C24(0.5) C25(0.5) C26(0.5) C27(0.5)
 C28(0.5) C29(0.5) C30(0.5) C31(0.5) C32(0.5) C33(0.5) C34(0.5) C35(0.5)
 C36(0.5) C37(0.5) C38(0.5) C39(0.5) C40(0.5) C41(0.5) C42(0.5) C43(0.5)
 C44(0.5) C45(0.5) C46(0.5) C47(0.5) C48(0.5) C49(0.5) C50(0.5) C51(0.5)
 C52(0.5) C53(0.5) C54(0.5) C55(0.5) C56(0.5) C57(0.5) C58(0.5) C59(0.5)
 C60(0.5) C61(0.5) C62(0.5) C63(0.5) C64(0.5) C65(0.5) C66(0.5) C67(0.5)
 C68(0.5) C69(0.5) C70(0.5) C71(0.5) C72(0.5) C73(0.5) C74(0.5) C75(0.5)
 C76(0.5) C77(0.5) C78(0.5) C79(0.5) C80(0.5) C81(0.5) C82(0.5) C83(0.5)
 C84(0.5) C85(0.5) C86(0.5) C87(0.5) C88(0.5) C89(0.5) C90(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14),
 C17(H17), C18(H18)
7.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C8(H8a,H8b,H8c), C12(H12a,H12b,H12c), C16(H16a,H16b,H16c),
 C20(H20a,H20b,H20c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.23455(4) 0.89813(4) 0.85166(3) 0.07107(13) Uani 1 1 d . . . . .
Cu2 Cu 0.99586(4) 0.67941(4) 1.06227(3) 0.07155(13) Uani 1 1 d . . . . .
Cu3 Cu 0.62077(4) 0.34556(3) 1.06804(3) 0.06934(13) Uani 1 1 d . . . . .
Cu4 Cu 0.12805(4) 0.13584(3) 0.86034(2) 0.06646(12) Uani 1 1 d . . . . .
Cu5 Cu -0.20628(4) 0.05415(3) 0.50288(2) 0.06660(13) Uani 1 1 d . . . . .
N1 N 1.1990(2) 0.85184(18) 0.94719(14) 0.0647(5) Uani 1 1 d . . . . .
N2 N 1.1073(2) 0.76725(19) 1.02877(15) 0.0673(6) Uani 1 1 d . . . . .
N3 N 0.9008(2) 0.57936(19) 1.09812(14) 0.0641(5) Uani 1 1 d . . . . .
N4 N 0.7639(2) 0.44411(19) 1.10041(14) 0.0641(5) Uani 1 1 d . . . . .
N5 N 0.4691(2) 0.25639(18) 1.03562(14) 0.0618(5) Uani 1 1 d . . . . .
N6 N 0.2786(2) 0.17422(17) 0.95448(14) 0.0616(5) Uani 1 1 d . . . . .
N7 N -0.0189(2) 0.09814(18) 0.76310(14) 0.0622(5) Uani 1 1 d . . . . .
N8 N -0.1473(2) 0.06472(17) 0.62463(13) 0.0597(5) Uani 1 1 d . . . . .
N9 N -0.2646(2) 0.04354(17) 0.38107(14) 0.0621(5) Uani 1 1 d . . . . .
N10 N -0.2764(2) 0.06404(18) 0.24434(14) 0.0663(5) Uani 1 1 d . . . . .
C1 C 1.2859(3) 0.8581(2) 1.03057(18) 0.0684(7) Uani 1 1 d . . . . .
H1 H 1.368928 0.891907 1.049650 0.082 Uiso 1 1 calc R U . . .
C2 C 1.2299(3) 0.8069(2) 1.07991(18) 0.0708(7) Uani 1 1 d . . . . .
H2 H 1.267972 0.799617 1.138864 0.085 Uiso 1 1 calc R U . . .
C3 C 1.0936(3) 0.7958(2) 0.94927(17) 0.0634(6) Uani 1 1 d . . . . .
C4 C 0.9761(3) 0.7650(3) 0.8714(2) 0.0882(9) Uani 1 1 d . . . . .
H4A H 0.965004 0.819247 0.832002 0.132 Uiso 1 1 calc R U . . .
H4B H 0.900851 0.759392 0.889633 0.132 Uiso 1 1 calc R U . . .
H4C H 0.986958 0.696695 0.842399 0.132 Uiso 1 1 calc R U . . .
C5 C 0.9285(3) 0.5562(3) 1.18265(18) 0.0712(7) Uani 1 1 d . . . . .
H5 H 0.993041 0.591275 1.230979 0.085 Uiso 1 1 calc R U . . .
C6 C 0.8461(3) 0.4738(3) 1.18379(18) 0.0693(7) Uani 1 1 d . . . . .
H6 H 0.845149 0.442311 1.233075 0.083 Uiso 1 1 calc R U . . .
C7 C 0.8008(3) 0.5102(2) 1.05123(17) 0.0632(6) Uani 1 1 d . . . . .
C8 C 0.7379(4) 0.5082(3) 0.95516(19) 0.0862(9) Uani 1 1 d . . . . .
H8A H 0.668266 0.556380 0.943660 0.129 Uiso 1 1 calc R U . . .
H8B H 0.703888 0.436117 0.930335 0.129 Uiso 1 1 calc R U . . .
H8C H 0.800958 0.530855 0.929571 0.129 Uiso 1 1 calc R U . . .
C9 C 0.4242(3) 0.1951(2) 1.08690(18) 0.0685(7) Uani 1 1 d . . . . .
H9 H 0.466373 0.188997 1.145636 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3084(3) 0.1451(2) 1.03777(18) 0.0676(7) Uani 1 1 d . . . . .
H10 H 0.257592 0.098943 1.056954 0.081 Uiso 1 1 calc R U . . .
C11 C 0.3781(2) 0.2405(2) 0.95667(16) 0.0591(6) Uani 1 1 d . . . . .
C12 C 0.3870(3) 0.2912(3) 0.8792(2) 0.0795(8) Uani 1 1 d . . . . .
H12A H 0.455158 0.347522 0.897869 0.119 Uiso 1 1 calc R U . . .
H12B H 0.305781 0.321331 0.850862 0.119 Uiso 1 1 calc R U . . .
H12C H 0.405646 0.237417 0.839108 0.119 Uiso 1 1 calc R U . . .
C13 C -0.1307(3) 0.0416(2) 0.76092(18) 0.0679(7) Uani 1 1 d . . . . .
H13 H -0.149683 0.020482 0.808912 0.081 Uiso 1 1 calc R U . . .
C14 C -0.2076(3) 0.0224(2) 0.67681(19) 0.0676(7) Uani 1 1 d . . . . .
H14 H -0.289204 -0.014040 0.657420 0.081 Uiso 1 1 calc R U . . .
C15 C -0.0338(2) 0.1104(2) 0.67969(16) 0.0585(6) Uani 1 1 d . . . . .
C16 C 0.0630(3) 0.1697(3) 0.6515(2) 0.0759(7) Uani 1 1 d . . . . .
H16A H 0.046829 0.245209 0.653640 0.114 Uiso 1 1 calc R U . . .
H16B H 0.055760 0.141888 0.592911 0.114 Uiso 1 1 calc R U . . .
H16C H 0.148966 0.160351 0.689791 0.114 Uiso 1 1 calc R U . . .
C17 C -0.3806(3) -0.0041(2) 0.32597(18) 0.0679(7) Uani 1 1 d . . . . .
H17 H -0.443711 -0.039021 0.342796 0.081 Uiso 1 1 calc R U . . .
C18 C -0.3877(3) 0.0081(2) 0.24290(18) 0.0714(7) Uani 1 1 d . . . . .
H18 H -0.456573 -0.017144 0.193085 0.086 Uiso 1 1 calc R U . . .
C19 C -0.2059(3) 0.0837(2) 0.32899(17) 0.0621(6) Uani 1 1 d . . . . .
C20 C -0.0774(3) 0.1452(3) 0.3607(2) 0.0774(8) Uani 1 1 d . . . . .
H20A H -0.090162 0.221313 0.362970 0.116 Uiso 1 1 calc R U . . .
H20B H -0.029565 0.126190 0.321540 0.116 Uiso 1 1 calc R U . . .
H20C H -0.029484 0.127802 0.417953 0.116 Uiso 1 1 calc R U . . .
C21 C 0.7163(8) 0.2827(7) 0.5242(5) 0.107(2) Uani 0.5 1 d D U P A -1
C22 C 0.6049(10) 0.2173(8) 0.5071(6) 0.115(3) Uani 0.5 1 d D U P A -1
C23 C 0.5495(11) 0.2132(10) 0.5784(6) 0.140(3) Uani 0.5 1 d D U P A -1
C24 C 0.4028(10) 0.2052(8) 0.5305(7) 0.136(3) Uani 0.5 1 d D U P A -1
C25 C 0.3242(12) 0.2456(11) 0.5662(8) 0.164(4) Uani 0.5 1 d D U P A -1
C26 C 0.3765(11) 0.3055(10) 0.6540(7) 0.150(4) Uani 0.5 1 d D U P A -1
C27 C 0.2982(11) 0.4010(10) 0.6556(9) 0.159(4) Uani 0.5 1 d D U P A -1
C28 C 0.3539(11) 0.4895(10) 0.6920(7) 0.168(4) Uani 0.5 1 d D U P A -1
C29 C 0.3118(11) 0.5939(10) 0.6538(8) 0.149(4) Uani 0.5 1 d D U P A -1
C30 C 0.4345(10) 0.6669(8) 0.6792(7) 0.146(3) Uani 0.5 1 d D U P A -1
C31 C 0.4361(10) 0.7355(9) 0.6146(7) 0.140(3) Uani 0.5 1 d D U P A -1
C32 C 0.5581(9) 0.7679(7) 0.6163(7) 0.134(3) Uani 0.5 1 d D U P A -1
C33 C 0.5806(12) 0.7994(11) 0.5371(9) 0.162(4) Uani 0.5 1 d D U P A -1
C34 C 0.7158(10) 0.7658(8) 0.5418(8) 0.155(4) Uani 0.5 1 d D U P A -1
C35 C 0.7460(14) 0.7326(10) 0.4752(9) 0.175(5) Uani 0.5 1 d D U P A -1
C36 C 0.8263(12) 0.6393(10) 0.4768(8) 0.150(4) Uani 0.5 1 d D U P A -1
C37 C 0.7777(12) 0.5728(9) 0.3876(7) 0.152(4) Uani 0.5 1 d D U P A -1
C38 C 0.7715(10) 0.4711(9) 0.3840(7) 0.139(3) Uani 0.5 1 d D U P A -1
C39 C 0.6587(13) 0.4012(10) 0.3227(9) 0.140(4) Uani 0.5 1 d D U P A -1
C40 C 0.6436(9) 0.3093(7) 0.3706(6) 0.114(2) Uani 0.5 1 d D U P A -1
C41 C 0.5166(9) 0.2652(8) 0.3527(6) 0.113(3) Uani 0.5 1 d D U P A -1
C42 C 0.5058(8) 0.2132(6) 0.4250(6) 0.105(2) Uani 0.5 1 d D U P A -1
C43 C 0.3795(10) 0.2080(10) 0.4374(7) 0.131(3) Uani 0.5 1 d D U P A -1
C44 C 0.2835(10) 0.2538(9) 0.3916(8) 0.142(3) Uani 0.5 1 d D U P A -1
C45 C 0.1959(9) 0.3092(9) 0.4330(8) 0.161(4) Uani 0.5 1 d D U P A -1
C46 C 0.2098(12) 0.3023(12) 0.5128(8) 0.174(5) Uani 0.5 1 d D U P A -1
C47 C 0.1970(13) 0.3989(11) 0.5671(9) 0.188(5) Uani 0.5 1 d D U P A -1
C48 C 0.1623(8) 0.4848(10) 0.5327(8) 0.156(4) Uani 0.5 1 d D U P A -1
C49 C 0.2274(11) 0.5906(11) 0.5810(8) 0.173(4) Uani 0.5 1 d D U P A -1
C50 C 0.2305(10) 0.6532(9) 0.5082(8) 0.153(4) Uani 0.5 1 d D U P A -1
C51 C 0.3333(9) 0.7309(8) 0.5255(7) 0.140(3) Uani 0.5 1 d D U P A -1
C52 C 0.3650(11) 0.7533(8) 0.4494(8) 0.149(4) Uani 0.5 1 d D U P A -1
C53 C 0.5026(12) 0.7927(9) 0.4631(8) 0.167(4) Uani 0.5 1 d D U P A -1
C54 C 0.5329(13) 0.7528(9) 0.3826(8) 0.182(4) Uani 0.5 1 d D U P A -1
C55 C 0.6471(13) 0.7239(10) 0.3872(9) 0.177(5) Uani 0.5 1 d D U P A -1
C56 C 0.6643(13) 0.6245(11) 0.3340(9) 0.170(5) Uani 0.5 1 d D U P A -1
C57 C 0.5678(12) 0.5675(9) 0.2824(6) 0.149(4) Uani 0.5 1 d D U P A -1
C58 C 0.5623(11) 0.4470(9) 0.2766(7) 0.146(3) Uani 0.5 1 d D U P A -1
C59 C 0.4222(12) 0.4123(10) 0.2617(8) 0.137(3) Uani 0.5 1 d D U P A -1
C60 C 0.4054(9) 0.3193(8) 0.2998(6) 0.125(3) Uani 0.5 1 d D U P A -1
C61 C 0.2901(9) 0.3172(9) 0.3212(7) 0.126(3) Uani 0.5 1 d D U P A -1
C62 C 0.2143(8) 0.4090(8) 0.3190(7) 0.126(3) Uani 0.5 1 d D U P A -1
C63 C 0.1546(10) 0.4096(10) 0.3895(8) 0.148(4) Uani 0.5 1 d D U P A -1
C64 C 0.1382(9) 0.4875(10) 0.4375(8) 0.155(4) Uani 0.5 1 d D U P A -1
C65 C 0.1828(9) 0.5985(9) 0.4254(7) 0.136(3) Uani 0.5 1 d D U P A -1
C66 C 0.2317(10) 0.6057(8) 0.3551(7) 0.134(3) Uani 0.5 1 d D U P A -1
C67 C 0.3184(11) 0.6951(9) 0.3677(8) 0.161(4) Uani 0.5 1 d D U P A -1
C68 C 0.4174(13) 0.6869(10) 0.3213(9) 0.176(4) Uani 0.5 1 d D U P A -1
C69 C 0.4333(13) 0.6061(10) 0.2760(9) 0.159(4) Uani 0.5 1 d D U P A -1
C70 C 0.3518(10) 0.5027(9) 0.2630(6) 0.145(3) Uani 0.5 1 d D U P A -1
C71 C 0.2500(11) 0.5082(9) 0.2987(7) 0.136(3) Uani 0.5 1 d D U P A -1
C72 C 0.6898(9) 0.4304(8) 0.7247(5) 0.123(3) Uani 0.5 1 d D U P A -1
C73 C 0.7378(10) 0.5359(8) 0.7183(7) 0.118(3) Uani 0.5 1 d D U P A -1
C74 C 0.8197(8) 0.5359(7) 0.6669(6) 0.107(2) Uani 0.5 1 d D U P A -1
C75 C 0.8363(9) 0.4444(8) 0.6143(6) 0.113(2) Uani 0.5 1 d D U P A -1
C76 C 0.7703(8) 0.3478(7) 0.6119(6) 0.101(2) Uani 0.5 1 d D U P A -1
C77 C 0.7101(10) 0.3453(9) 0.6751(6) 0.118(3) Uani 0.5 1 d D U P A -1
C78 C 0.5925(10) 0.2675(8) 0.6485(7) 0.130(3) Uani 0.5 1 d D U P A -1
C79 C 0.4978(10) 0.3158(9) 0.6897(6) 0.135(3) Uani 0.5 1 d D U P A -1
C80 C 0.5611(12) 0.4212(10) 0.7375(10) 0.156(4) Uani 0.5 1 d D U P A -1
C81 C 0.4960(12) 0.5018(10) 0.7378(8) 0.163(4) Uani 0.5 1 d D U P A -1
C82 C 0.5380(11) 0.6125(10) 0.7252(9) 0.150(4) Uani 0.5 1 d D U P A -1
C83 C 0.6602(9) 0.6308(8) 0.7176(6) 0.134(3) Uani 0.5 1 d D U P A -1
C84 C 0.6668(10) 0.7161(8) 0.6672(7) 0.128(3) Uani 0.5 1 d D U P A -1
C85 C 0.7664(10) 0.7131(8) 0.6239(8) 0.141(3) Uani 0.5 1 d D U P A -1
C86 C 0.8365(13) 0.6327(8) 0.6249(8) 0.132(3) Uani 0.5 1 d D U P A -1
C87 C 0.8638(9) 0.5925(9) 0.5436(7) 0.139(3) Uani 0.5 1 d D U P A -1
C88 C 0.8632(11) 0.4723(9) 0.5354(7) 0.137(3) Uani 0.5 1 d D U P A -1
C89 C 0.8210(10) 0.4179(10) 0.4665(7) 0.136(3) Uani 0.5 1 d D U P A -1
C90 C 0.7360(11) 0.3162(8) 0.4497(6) 0.121(3) Uani 0.5 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.859(2) . ?
Cu1 N10 1.862(2) 2_666 ?
Cu2 N2 1.856(2) . ?
Cu2 N3 1.853(2) . ?
Cu3 N4 1.860(2) . ?
Cu3 N5 1.863(2) . ?
Cu4 N6 1.861(2) . ?
Cu4 N7 1.863(2) . ?
Cu5 N8 1.867(2) . ?
Cu5 N9 1.868(2) . ?
N1 C1 1.376(4) . ?
N1 C3 1.339(4) . ?
N2 C2 1.374(4) . ?
N2 C3 1.339(3) . ?
N3 C5 1.373(4) . ?
N3 C7 1.341(3) . ?
N4 C6 1.372(4) . ?
N4 C7 1.341(4) . ?
N5 C9 1.374(4) . ?
N5 C11 1.339(3) . ?
N6 C10 1.377(3) . ?
N6 C11 1.334(3) . ?
N7 C13 1.379(4) . ?
N7 C15 1.340(3) . ?
N8 C14 1.364(4) . ?
N8 C15 1.343(3) . ?
N9 C17 1.371(4) . ?
N9 C19 1.340(3) . ?
N10 C18 1.375(4) . ?
N10 C19 1.339(3) . ?
C1 C2 1.350(4) . ?
C3 C4 1.492(4) . ?
C5 C6 1.352(4) . ?
C7 C8 1.490(4) . ?
C9 C10 1.352(4) . ?
C11 C12 1.494(4) . ?
C13 C14 1.350(4) . ?
C15 C16 1.484(4) . ?
C17 C18 1.354(4) . ?
C19 C20 1.487(4) . ?
C21 C22 1.378(10) . ?
C21 C76 1.500(10) . ?
C21 C90 1.397(10) . ?
C22 C23 1.474(11) . ?
C22 C42 1.417(10) . ?
C23 C24 1.530(11) . ?
C23 C78 1.212(11) . ?
C24 C25 1.267(11) . ?
C24 C43 1.459(11) . ?
C25 C26 1.472(11) . ?
C25 C46 1.506(11) . ?
C26 C27 1.482(11) . ?
C26 C79 1.257(11) . ?
C27 C28 1.242(11) . ?
C27 C47 1.503(12) . ?
C28 C29 1.514(12) . ?
C28 C81 1.481(11) . ?
C29 C30 1.514(11) . ?
C29 C49 1.240(12) . ?
C30 C31 1.422(11) . ?
C30 C82 1.373(11) . ?
C31 C32 1.369(11) . ?
C31 C51 1.515(11) . ?
C32 C33 1.474(11) . ?
C32 C84 1.420(11) . ?
C33 C34 1.519(11) . ?
C33 C53 1.225(12) . ?
C34 C35 1.267(12) . ?
C34 C85 1.496(11) . ?
C35 C36 1.467(11) . ?
C35 C55 1.481(12) . ?
C36 C37 1.524(11) . ?
C36 C87 1.242(11) . ?
C37 C38 1.261(11) . ?
C37 C56 1.469(11) . ?
C38 C39 1.499(11) . ?
C38 C89 1.504(11) . ?
C39 C40 1.482(11) . ?
C39 C58 1.264(12) . ?
C40 C41 1.403(10) . ?
C40 C90 1.348(11) . ?
C41 C42 1.435(10) . ?
C41 C60 1.463(11) . ?
C42 C43 1.452(11) . ?
C43 C44 1.259(11) . ?
C44 C45 1.481(11) . ?
C44 C61 1.473(11) . ?
C45 C46 1.272(11) . ?
C45 C63 1.504(11) . ?
C46 C47 1.457(12) . ?
C47 C48 1.267(12) . ?
C48 C49 1.498(12) . ?
C48 C64 1.490(11) . ?
C49 C50 1.491(12) . ?
C50 C51 1.399(11) . ?
C50 C65 1.378(11) . ?
C51 C52 1.440(11) . ?
C52 C53 1.502(11) . ?
C52 C67 1.381(12) . ?
C53 C54 1.494(12) . ?
C54 C55 1.283(12) . ?
C54 C68 1.493(12) . ?
C55 C56 1.489(12) . ?
C56 C57 1.261(11) . ?
C57 C58 1.492(11) . ?
C57 C69 1.526(12) . ?
C58 C59 1.509(11) . ?
C59 C60 1.402(11) . ?
C59 C70 1.379(12) . ?
C60 C61 1.405(10) . ?
C61 C62 1.423(11) . ?
C62 C63 1.489(11) . ?
C62 C71 1.388(11) . ?
C63 C64 1.238(11) . ?
C64 C65 1.506(11) . ?
C65 C66 1.418(11) . ?
C66 C67 1.397(11) . ?
C66 C71 1.505(11) . ?
C67 C68 1.502(12) . ?
C68 C69 1.237(12) . ?
C69 C70 1.502(11) . ?
C70 C71 1.407(11) . ?
C72 C73 1.429(10) . ?
C72 C77 1.335(11) . ?
C72 C80 1.485(11) . ?
C73 C74 1.404(10) . ?
C73 C83 1.467(11) . ?
C74 C75 1.408(10) . ?
C74 C86 1.478(11) . ?
C75 C76 1.377(10) . ?
C75 C88 1.476(11) . ?
C76 C77 1.388(10) . ?
C77 C78 1.504(11) . ?
C78 C79 1.505(11) . ?
C79 C80 1.487(12) . ?
C80 C81 1.242(12) . ?
C81 C82 1.496(12) . ?
C82 C83 1.389(11) . ?
C83 C84 1.419(11) . ?
C84 C85 1.470(11) . ?
C85 C86 1.271(11) . ?
C86 C87 1.490(11) . ?
C87 C88 1.489(11) . ?
C88 C89 1.197(11) . ?
C89 C90 1.498(11) . ?

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 N10 176.06(10) . 2_666 ?
N3 Cu2 N2 172.79(10) . . ?
N4 Cu3 N5 175.36(10) . . ?
N6 Cu4 Cu2 86.59(7) . 2_667 ?
N6 Cu4 N7 177.72(10) . . ?
N7 Cu4 Cu2 94.68(7) . 2_667 ?
N8 Cu5 N9 179.77(10) . . ?
C1 N1 Cu1 125.27(19) . . ?
C3 N1 Cu1 128.90(19) . . ?
C3 N1 C1 105.4(2) . . ?
C2 N2 Cu2 126.0(2) . . ?
C3 N2 Cu2 128.4(2) . . ?
C3 N2 C2 105.2(2) . . ?
C5 N3 Cu2 124.51(19) . . ?
C7 N3 Cu2 130.21(19) . . ?
C7 N3 C5 105.1(2) . . ?
C6 N4 Cu3 126.1(2) . . ?
C7 N4 Cu3 128.57(19) . . ?
C7 N4 C6 104.9(2) . . ?
C9 N5 Cu3 128.14(18) . . ?
C11 N5 Cu3 126.82(19) . . ?
C11 N5 C9 105.0(2) . . ?
C10 N6 Cu4 127.64(19) . . ?
C11 N6 Cu4 127.07(18) . . ?
C11 N6 C10 105.2(2) . . ?
C13 N7 Cu4 126.82(18) . . ?
C15 N7 Cu4 127.59(19) . . ?
C15 N7 C13 105.3(2) . . ?
C14 N8 Cu5 127.18(18) . . ?
C15 N8 Cu5 127.79(19) . . ?
C15 N8 C14 105.0(2) . . ?
C17 N9 Cu5 126.7(2) . . ?
C19 N9 Cu5 128.02(19) . . ?
C19 N9 C17 105.2(2) . . ?
C18 N10 Cu1 126.80(19) . 2_666 ?
C19 N10 Cu1 128.3(2) . 2_666 ?
C19 N10 C18 104.9(2) . . ?
C2 C1 N1 108.3(3) . . ?
C1 C2 N2 108.8(2) . . ?
N1 C3 N2 112.3(2) . . ?
N1 C3 C4 124.0(3) . . ?
N2 C3 C4 123.7(3) . . ?
C6 C5 N3 108.5(2) . . ?
C5 C6 N4 108.9(3) . . ?
N3 C7 N4 112.6(2) . . ?
N3 C7 C8 123.2(3) . . ?
N4 C7 C8 124.2(3) . . ?
C10 C9 N5 108.7(2) . . ?
C9 C10 N6 108.4(2) . . ?
N5 C11 C12 123.7(2) . . ?
N6 C11 N5 112.7(2) . . ?
N6 C11 C12 123.5(2) . . ?
C14 C13 N7 107.9(2) . . ?
C13 C14 N8 109.5(2) . . ?
N7 C15 N8 112.4(2) . . ?
N7 C15 C16 123.8(2) . . ?
N8 C15 C16 123.8(2) . . ?
C18 C17 N9 108.4(3) . . ?
C17 C18 N10 108.7(3) . . ?
N9 C19 C20 124.3(2) . . ?
N10 C19 N9 112.6(2) . . ?
N10 C19 C20 123.0(3) . . ?
C22 C21 C76 118.5(8) . . ?
C22 C21 C90 114.1(8) . . ?
C90 C21 C76 122.0(8) . . ?
C21 C22 C23 117.1(8) . . ?
C21 C22 C42 119.8(8) . . ?
C42 C22 C23 111.3(8) . . ?
C22 C23 C24 103.1(8) . . ?
C78 C23 C22 123.8(10) . . ?
C78 C23 C24 119.4(10) . . ?
C25 C24 C23 121.3(10) . . ?
C25 C24 C43 120.6(10) . . ?
C43 C24 C23 109.1(8) . . ?
C24 C25 C26 118.9(10) . . ?
C24 C25 C46 119.5(10) . . ?
C26 C25 C46 108.8(9) . . ?
C25 C26 C27 107.4(9) . . ?
C79 C26 C25 118.3(10) . . ?
C79 C26 C27 119.4(10) . . ?
C26 C27 C47 107.9(9) . . ?
C28 C27 C26 119.3(11) . . ?
C28 C27 C47 117.9(11) . . ?
C27 C28 C29 121.4(11) . . ?
C27 C28 C81 121.9(11) . . ?
C81 C28 C29 107.9(9) . . ?
C28 C29 C30 105.5(8) . . ?
C49 C29 C28 119.5(11) . . ?
C49 C29 C30 121.9(11) . . ?
C31 C30 C29 113.1(9) . . ?
C82 C30 C29 109.2(9) . . ?
C82 C30 C31 125.3(9) . . ?
C30 C31 C51 124.7(9) . . ?
C32 C31 C30 114.2(9) . . ?
C32 C31 C51 114.1(9) . . ?
C31 C32 C33 120.7(10) . . ?
C31 C32 C84 119.1(9) . . ?
C84 C32 C33 110.4(8) . . ?
C32 C33 C34 106.4(8) . . ?
C53 C33 C32 127.6(11) . . ?
C53 C33 C34 114.5(11) . . ?
C35 C34 C33 123.2(11) . . ?
C35 C34 C85 120.1(10) . . ?
C85 C34 C33 106.1(8) . . ?
C34 C35 C36 120.2(11) . . ?
C34 C35 C55 120.2(12) . . ?
C36 C35 C55 107.0(9) . . ?
C35 C36 C37 108.5(9) . . ?
C87 C36 C35 119.8(11) . . ?
C87 C36 C37 119.4(10) . . ?
C38 C37 C36 118.8(10) . . ?
C38 C37 C56 117.9(11) . . ?
C56 C37 C36 107.3(9) . . ?
C37 C38 C39 123.0(10) . . ?
C37 C38 C89 119.8(10) . . ?
C39 C38 C89 107.6(8) . . ?
C40 C39 C38 105.4(8) . . ?
C58 C39 C38 118.2(11) . . ?
C58 C39 C40 122.3(11) . . ?
C41 C40 C39 116.4(9) . . ?
C90 C40 C39 111.3(8) . . ?
C90 C40 C41 124.0(8) . . ?
C40 C41 C42 110.6(7) . . ?
C40 C41 C60 120.3(9) . . ?
C42 C41 C60 119.5(9) . . ?
C22 C42 C41 124.6(7) . . ?
C22 C42 C43 109.4(8) . . ?
C41 C42 C43 117.6(8) . . ?
C42 C43 C24 107.1(8) . . ?
C44 C43 C24 120.7(10) . . ?
C44 C43 C42 122.7(10) . . ?
C43 C44 C45 119.8(10) . . ?
C43 C44 C61 122.8(10) . . ?
C61 C44 C45 106.5(8) . . ?
C44 C45 C63 108.1(9) . . ?
C46 C45 C44 120.3(10) . . ?
C46 C45 C63 123.2(11) . . ?
C45 C46 C25 118.8(10) . . ?
C45 C46 C47 118.5(12) . . ?
C47 C46 C25 107.2(9) . . ?
C46 C47 C27 108.6(9) . . ?
C48 C47 C27 121.7(11) . . ?
C48 C47 C46 119.8(12) . . ?
C47 C48 C49 118.5(10) . . ?
C47 C48 C64 119.9(11) . . ?
C64 C48 C49 109.2(9) . . ?
C29 C49 C48 120.6(11) . . ?
C29 C49 C50 126.9(11) . . ?
C50 C49 C48 101.8(9) . . ?
C51 C50 C49 117.1(10) . . ?
C65 C50 C49 116.0(10) . . ?
C65 C50 C51 118.1(10) . . ?
C50 C51 C31 115.8(9) . . ?
C50 C51 C52 113.9(9) . . ?
C52 C51 C31 121.9(9) . . ?
C51 C52 C53 117.2(10) . . ?
C67 C52 C51 126.2(10) . . ?
C67 C52 C53 107.4(9) . . ?
C33 C53 C52 118.1(11) . . ?
C33 C53 C54 124.3(11) . . ?
C54 C53 C52 106.9(9) . . ?
C55 C54 C53 120.8(11) . . ?
C55 C54 C68 119.0(11) . . ?
C68 C54 C53 108.6(9) . . ?
C35 C55 C56 109.7(9) . . ?
C54 C55 C35 117.0(12) . . ?
C54 C55 C56 120.5(12) . . ?
C37 C56 C55 107.4(9) . . ?
C57 C56 C37 120.2(12) . . ?
C57 C56 C55 121.3(12) . . ?
C56 C57 C58 121.7(10) . . ?
C56 C57 C69 117.0(11) . . ?
C58 C57 C69 108.8(8) . . ?
C39 C58 C57 118.9(10) . . ?
C39 C58 C59 124.3(10) . . ?
C57 C58 C59 105.9(9) . . ?
C60 C59 C58 114.4(9) . . ?
C70 C59 C58 109.3(9) . . ?
C70 C59 C60 124.0(10) . . ?
C59 C60 C41 121.5(9) . . ?
C59 C60 C61 112.5(9) . . ?
C61 C60 C41 118.5(9) . . ?
C60 C61 C44 118.4(8) . . ?
C60 C61 C62 122.2(9) . . ?
C62 C61 C44 110.3(9) . . ?
C61 C62 C63 108.9(8) . . ?
C71 C62 C61 123.0(9) . . ?
C71 C62 C63 117.6(9) . . ?
C62 C63 C45 106.0(8) . . ?
C64 C63 C45 115.4(10) . . ?
C64 C63 C62 128.7(11) . . ?
C48 C64 C65 107.4(9) . . ?
C63 C64 C48 122.9(11) . . ?
C63 C64 C65 118.0(10) . . ?
C50 C65 C64 105.5(9) . . ?
C50 C65 C66 127.5(9) . . ?
C66 C65 C64 116.7(9) . . ?
C65 C66 C71 123.1(9) . . ?
C67 C66 C65 113.4(9) . . ?
C67 C66 C71 116.5(10) . . ?
C52 C67 C66 118.8(10) . . ?
C52 C67 C68 113.3(10) . . ?
C66 C67 C68 117.4(10) . . ?
C54 C68 C67 103.7(9) . . ?
C69 C68 C54 119.7(12) . . ?
C69 C68 C67 125.8(12) . . ?
C68 C69 C57 122.5(12) . . ?
C68 C69 C70 121.4(11) . . ?
C70 C69 C57 103.4(8) . . ?
C59 C70 C69 112.6(9) . . ?
C59 C70 C71 122.9(9) . . ?
C71 C70 C69 115.3(10) . . ?
C62 C71 C66 115.7(9) . . ?
C62 C71 C70 113.1(9) . . ?
C70 C71 C66 123.2(10) . . ?
C73 C72 C80 117.1(9) . . ?
C77 C72 C73 119.8(8) . . ?
C77 C72 C80 112.5(9) . . ?
C72 C73 C83 122.0(9) . . ?
C74 C73 C72 113.6(8) . . ?
C74 C73 C83 115.7(9) . . ?
C73 C74 C75 123.8(8) . . ?
C73 C74 C86 120.5(8) . . ?
C75 C74 C86 107.9(8) . . ?
C74 C75 C88 112.7(8) . . ?
C76 C75 C74 119.7(8) . . ?
C76 C75 C88 119.7(8) . . ?
C75 C76 C21 116.2(8) . . ?
C75 C76 C77 114.7(8) . . ?
C77 C76 C21 121.9(8) . . ?
C72 C77 C76 126.3(9) . . ?
C72 C77 C78 108.6(9) . . ?
C76 C77 C78 113.6(8) . . ?
C23 C78 C77 124.9(10) . . ?
C23 C78 C79 118.3(10) . . ?
C77 C78 C79 107.0(8) . . ?
C26 C79 C78 123.5(10) . . ?
C26 C79 C80 120.2(10) . . ?
C80 C79 C78 105.6(8) . . ?
C72 C80 C79 106.2(9) . . ?
C81 C80 C72 120.6(11) . . ?
C81 C80 C79 120.5(11) . . ?
C28 C81 C82 105.8(9) . . ?
C80 C81 C28 118.6(11) . . ?
C80 C81 C82 124.2(11) . . ?
C30 C82 C81 111.6(9) . . ?
C30 C82 C83 120.4(10) . . ?
C83 C82 C81 119.6(10) . . ?
C82 C83 C73 116.2(9) . . ?
C82 C83 C84 113.6(9) . . ?
C84 C83 C73 121.8(9) . . ?
C32 C84 C85 108.9(9) . . ?
C83 C84 C32 125.1(9) . . ?
C83 C84 C85 117.5(8) . . ?
C84 C85 C34 108.2(8) . . ?
C86 C85 C34 119.2(10) . . ?
C86 C85 C84 121.5(10) . . ?
C74 C86 C87 106.3(8) . . ?
C85 C86 C74 122.1(10) . . ?
C85 C86 C87 118.9(10) . . ?
C36 C87 C86 121.6(10) . . ?
C36 C87 C88 119.6(10) . . ?
C88 C87 C86 109.5(8) . . ?
C75 C88 C87 103.6(8) . . ?
C89 C88 C75 122.5(10) . . ?
C89 C88 C87 122.2(11) . . ?
C88 C89 C38 119.9(11) . . ?
C88 C89 C90 124.8(10) . . ?
C90 C89 C38 104.8(8) . . ?
C21 C90 C89 114.3(8) . . ?
C40 C90 C21 124.3(9) . . ?
C40 C90 C89 110.9(8) . . ?

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

data_c60-saturn-200k
_database_code_depnum_ccdc_archive 'CCDC 1943396'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_audit_creation_date             2019-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H50 Cu10 N20, C60'
_chemical_formula_sum            'C100 H50 Cu10 N20'
_chemical_formula_weight         2167.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cu'
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'

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

_cell_length_a                   10.3877(2)
_cell_length_b                   12.2263(3)
_cell_length_c                   16.1951(4)
_cell_angle_alpha                90.741(2)
_cell_angle_beta                 107.985(2)
_cell_angle_gamma                91.592(2)
_cell_volume                     1955.07(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9232
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      64.8940
_cell_measurement_theta_min      4.4740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18536
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        65.382
_diffrn_reflns_theta_max         65.382
_diffrn_reflns_theta_min         3.617
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    0.50    --    0.00 -77.00 -60.00   50
  2  ω    -15.00  23.00   0.50    0.50    --    0.00  19.00 -90.00   76
  3  ω    -12.00  15.00   0.50    0.50    --    0.00 -38.00   0.00   54
  4  ω     31.00  57.00   0.50    0.50    --    0.00  57.00 -60.00   52
  5  ω    -87.00 -31.00   0.50    0.50    --    0.00 -77.00 -60.00  112
  6  ω     -7.00  20.00   0.50    0.50    --    0.00  57.00 -60.00   54
  7  ω     63.00  88.00   0.50    0.50    --    0.00  19.00 -90.00   50
  8  ω    -85.00 -60.00   0.50    0.50    --    0.00 -38.00   0.00   50
  9  ω     50.00  94.00   0.50    1.39    --   77.80 -30.00-180.00   88
 10  ω     55.00 133.00   0.50    1.39    --   77.80  15.00-180.00  156
 11  ω     -7.00  24.00   0.50    1.39    --   77.80 -30.00-180.00   62
 12  ω    138.00 164.00   0.50    1.39    --   77.80  15.00-180.00   52
 13  ω     -8.00 101.00   0.50    1.39    --   77.80 -61.00-180.00  218
 14  ω     -9.00  32.00   0.50    1.39    --   77.80 -82.00 120.00   82
 15  ω    -11.00 100.00   0.50    1.39    --   77.80 -61.00  60.00  222
 16  ω     66.00  95.00   0.50    1.39    --   77.80 -82.00   0.00   58
 17  ω     16.00  42.00   0.50    1.39    --   77.80 -82.00   0.00   52
 18  ω     37.00 105.00   0.50    1.39    --   77.80 -82.00 -60.00  136
 19  ω     75.00 101.00   0.50    1.39    --   77.80 -82.00-120.00   52
 20  ω     13.00  39.00   0.50    1.39    --   77.80 -82.00-120.00   52
 21  ω     24.00 105.00   0.50    1.39    --   77.80 -82.00-180.00  162
 22  ω     74.00 100.00   0.50    1.39    --   77.80 -82.00 120.00   52
 23  ω     17.00  98.00   0.50    1.39    --   77.80 -61.00 -60.00  162
 24  ω    -12.00 104.00   0.50    1.39    --   77.80 -82.00  60.00  232
 25  ω     -4.00  88.00   0.50    1.39    --   77.80 -15.00-120.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1044205000
_diffrn_orient_matrix_UB_12      0.0709204000
_diffrn_orient_matrix_UB_13      -0.0271292000
_diffrn_orient_matrix_UB_21      -0.0728779000
_diffrn_orient_matrix_UB_22      0.1038504000
_diffrn_orient_matrix_UB_23      0.0129158000
_diffrn_orient_matrix_UB_31      0.0901391000
_diffrn_orient_matrix_UB_32      0.0090966000
_diffrn_orient_matrix_UB_33      0.0954186000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5544
_reflns_number_total             6524
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0814
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1172P)²+7.8978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2290
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C28, C21, C22, C25, C40, C23, C48, C24, C26, C50, C30, C47, C49, C27, C29,
 C39, C46, C41, C34, C38, C45, C42, C31, C33, C37, C44, C43, C32, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14),
 C17(H17), C18(H18)
4.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7661(8) 0.1381(6) 1.0382(5) 0.0633(19) Uani 1 1 d . . . . .
H1 H 0.705316 0.095747 1.057095 0.076 Uiso 1 1 calc R . . . .
C2 C 0.8803(9) 0.1892(6) 1.0904(5) 0.0660(19) Uani 1 1 d . . . . .
H2 H 0.911667 0.187743 1.150745 0.079 Uiso 1 1 calc R . . . .
C3 C 0.8615(7) 0.2243(6) 0.9570(5) 0.0554(16) Uani 1 1 d . . . . .
C4 C 0.8870(9) 0.2703(8) 0.8769(5) 0.072(2) Uani 1 1 d . . . . .
H4A H 0.845155 0.339802 0.864467 0.108 Uiso 1 1 calc GR . . . .
H4B H 0.849156 0.220691 0.828530 0.108 Uiso 1 1 calc GR . . . .
H4C H 0.982694 0.279699 0.887041 0.108 Uiso 1 1 calc GR . . . .
C5 C 0.3524(8) 0.0146(6) 0.7571(5) 0.0618(18) Uani 1 1 d . . . . .
H5 H 0.330205 -0.010826 0.805031 0.074 Uiso 1 1 calc R . . . .
C6 C 0.2796(7) -0.0037(6) 0.6742(5) 0.0571(17) Uani 1 1 d . . . . .
H6 H 0.198045 -0.043779 0.655095 0.069 Uiso 1 1 calc R . . . .
C7 C 0.4560(7) 0.0940(6) 0.6767(5) 0.0534(16) Uani 1 1 d . . . . .
C8 C 0.5578(7) 0.1629(7) 0.6484(5) 0.0631(19) Uani 1 1 d . . . . .
H8A H 0.536671 0.157426 0.586422 0.095 Uiso 1 1 calc GR . . . .
H8B H 0.647174 0.137045 0.675334 0.095 Uiso 1 1 calc GR . . . .
H8C H 0.554112 0.237926 0.665545 0.095 Uiso 1 1 calc GR . . . .
C9 C 0.1039(7) -0.0076(6) 0.3317(5) 0.0572(17) Uani 1 1 d . . . . .
H9 H 0.042548 -0.046859 0.352194 0.069 Uiso 1 1 calc R . . . .
C10 C 0.0917(8) 0.0101(6) 0.2473(5) 0.0614(18) Uani 1 1 d . . . . .
H10 H 0.020183 -0.014783 0.199814 0.074 Uiso 1 1 calc R . . . .
C11 C 0.2781(7) 0.0891(6) 0.3257(5) 0.0531(16) Uani 1 1 d . . . . .
C12 C 0.4071(7) 0.1554(6) 0.3516(5) 0.0617(18) Uani 1 1 d . . . . .
H12A H 0.469140 0.124236 0.325300 0.093 Uiso 1 1 calc GR . . . .
H12B H 0.445845 0.155579 0.413652 0.093 Uiso 1 1 calc GR . . . .
H12C H 0.389462 0.229071 0.332622 0.093 Uiso 1 1 calc GR . . . .
C13 C 0.2130(9) 0.1366(6) -0.0369(5) 0.0658(19) Uani 1 1 d . . . . .
H13 H 0.130698 0.097477 -0.055749 0.079 Uiso 1 1 calc R . . . .
C14 C 0.2740(9) 0.1863(7) -0.0881(5) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.241419 0.187274 -0.148364 0.080 Uiso 1 1 calc R . . . .
C15 C 0.4000(8) 0.2144(6) 0.0448(5) 0.0615(18) Uani 1 1 d . . . . .
C16 C 0.5072(8) 0.2567(8) 0.1230(6) 0.072(2) Uani 1 1 d . . . . .
H16A H 0.482670 0.326546 0.140096 0.108 Uiso 1 1 calc GR . . . .
H16B H 0.591241 0.264562 0.110135 0.108 Uiso 1 1 calc GR . . . .
H16C H 0.517401 0.206317 0.169375 0.108 Uiso 1 1 calc GR . . . .
C17 C 0.6006(8) 0.4569(7) -0.1916(5) 0.0622(18) Uani 1 1 d . . . . .
H17 H 0.539131 0.424332 -0.240822 0.075 Uiso 1 1 calc R . . . .
C18 C 0.6903(8) 0.5392(7) -0.1911(5) 0.0626(19) Uani 1 1 d . . . . .
H18 H 0.701100 0.572729 -0.239849 0.075 Uiso 1 1 calc R . . . .
C19 C 0.7138(7) 0.4970(6) -0.0584(5) 0.0569(17) Uani 1 1 d . . . . .
C20 C 0.7662(10) 0.4962(8) 0.0396(5) 0.077(2) Uani 1 1 d . . . . .
H20A H 0.700055 0.460733 0.061366 0.116 Uiso 1 1 calc GR . . . .
H20B H 0.782853 0.570079 0.061980 0.116 Uiso 1 1 calc GR . . . .
H20C H 0.848905 0.457281 0.057627 0.116 Uiso 1 1 calc GR . . . .
Cu2 Cu 0.28609(11) 0.04503(9) 0.50190(7) 0.0562(3) Uani 1 1 d . . . . .
Cu1 Cu 0.60962(11) 0.11801(9) 0.85744(7) 0.0612(3) Uani 1 1 d . . . . .
Cu3 Cu 0.24669(11) 0.11039(9) 0.14507(7) 0.0630(3) Uani 1 1 d . . . . .
Cu5 Cu 0.90463(11) 0.66622(10) -0.07201(8) 0.0654(3) Uani 1 1 d . . . . .
Cu4 Cu 0.51088(12) 0.32630(10) -0.07220(8) 0.0664(3) Uani 1 1 d . . . . .
N6 N 0.2026(6) 0.0711(5) 0.2437(4) 0.0593(15) Uani 1 1 d . . . . .
N1 N 0.9413(6) 0.2435(5) 1.0378(4) 0.0614(15) Uani 1 1 d . . . . .
N9 N 0.6158(6) 0.4294(5) -0.1068(4) 0.0590(15) Uani 1 1 d . . . . .
N7 N 0.2902(6) 0.1522(5) 0.0475(4) 0.0591(14) Uani 1 1 d . . . . .
N10 N 0.7625(6) 0.5651(5) -0.1070(4) 0.0587(14) Uani 1 1 d . . . . .
N8 N 0.3933(6) 0.2362(5) -0.0372(4) 0.0631(16) Uani 1 1 d . . . . .
N5 N 0.2239(6) 0.0430(5) 0.3821(4) 0.0530(13) Uani 1 1 d . . . . .
N4 N 0.3436(6) 0.0457(5) 0.6216(4) 0.0537(13) Uani 1 1 d . . . . .
N2 N 0.7542(6) 0.1588(5) 0.9537(4) 0.0579(14) Uani 1 1 d . . . . .
N3 N 0.4663(6) 0.0775(5) 0.7599(4) 0.0555(14) Uani 1 1 d . . . . .
C21 C 0.6594(9) 0.4499(11) 0.4908(9) 0.103(3) Uani 1 1 d . U . . .
C22 C 0.6482(9) 0.4929(12) 0.3920(9) 0.106(3) Uani 1 1 d . U . . .
C23 C 0.6739(11) 0.5959(12) 0.3972(9) 0.110(3) Uani 1 1 d . U . . .
C24 C 0.7012(9) 0.6359(10) 0.4936(8) 0.095(3) Uani 1 1 d . U . . .
C25 C 0.6891(11) 0.5482(12) 0.5353(10) 0.106(3) Uani 1 1 d . U . . .
C26 C 0.7715(11) 0.5399(12) 0.6171(8) 0.106(3) Uani 1 1 d . U . . .
C27 C 0.7971(11) 0.7220(8) 0.5103(8) 0.093(3) Uani 1 1 d . U . . .
C28 C 0.8813(13) 0.7690(9) 0.4687(8) 0.100(3) Uani 1 1 d . U . . .
C29 C 0.8617(14) 0.7335(8) 0.3858(7) 0.100(3) Uani 1 1 d . U . . .
C30 C 0.7446(10) 0.6411(9) 0.3476(6) 0.090(2) Uani 1 1 d . U . . .
C31 C 1.0111(12) 0.7882(7) 0.5145(9) 0.098(3) Uani 1 1 d . U . . .
C32 C 1.1267(11) 0.7702(7) 0.4976(7) 0.086(2) Uani 1 1 d . U . . .
C33 C 1.1047(13) 0.7242(9) 0.3986(8) 0.101(3) Uani 1 1 d . U . . .
C34 C 0.9705(11) 0.7096(7) 0.3477(6) 0.079(2) Uani 1 1 d . U . . .
C35 C 1.1944(15) 0.6594(11) 0.3981(9) 0.111(3) Uani 1 1 d . U . . .
C36 C 1.1651(10) 0.5702(9) 0.3462(6) 0.080(2) Uani 1 1 d . U . . .
C37 C 1.0292(9) 0.5412(7) 0.2905(5) 0.0695(18) Uani 1 1 d . U . . .
C38 C 0.9259(9) 0.6130(7) 0.2906(5) 0.0680(17) Uani 1 1 d . U . . .
C39 C 0.7954(8) 0.5722(7) 0.2905(5) 0.0679(18) Uani 1 1 d . U . . .
C41 C 0.8738(9) 0.3862(7) 0.2872(5) 0.0660(17) Uani 1 1 d . U . . .
C42 C 1.0026(9) 0.4245(7) 0.2884(5) 0.0686(18) Uani 1 1 d . U . . .
C43 C 1.1180(10) 0.3705(8) 0.3430(6) 0.079(2) Uani 1 1 d . U . . .
C44 C 1.1014(13) 0.2852(8) 0.3899(7) 0.091(3) Uani 1 1 d . U . . .
C45 C 0.9809(12) 0.2494(8) 0.3861(7) 0.090(3) Uani 1 1 d . U . . .
C46 C 0.8699(10) 0.2922(7) 0.3405(5) 0.0742(19) Uani 1 1 d . U . . .
C47 C 0.7490(11) 0.3097(8) 0.3779(7) 0.096(3) Uani 1 1 d . U . . .
C48 C 0.6902(8) 0.4201(8) 0.3418(6) 0.080(2) Uani 1 1 d . U . . .
C49 C 0.7693(8) 0.4587(7) 0.2895(5) 0.0706(18) Uani 1 1 d . U . . .
C50 C 0.7549(13) 0.2833(10) 0.4558(9) 0.105(3) Uani 1 1 d . U . . .
C40 C 0.7056(10) 0.3529(10) 0.5034(8) 0.092(3) Uani 1 1 d . 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
C1 C2 1.355(11) . ?
C1 N2 1.364(10) . ?
C2 N1 1.377(10) . ?
C3 C4 1.512(11) . ?
C3 N1 1.329(9) . ?
C3 N2 1.341(9) . ?
C5 C6 1.334(11) . ?
C5 N3 1.382(9) . ?
C6 N4 1.368(9) . ?
C7 C8 1.517(9) . ?
C7 N4 1.346(9) . ?
C7 N3 1.336(9) . ?
C9 C10 1.354(11) . ?
C9 N5 1.385(9) . ?
C10 N6 1.371(9) . ?
C11 C12 1.487(10) . ?
C11 N6 1.329(9) . ?
C11 N5 1.335(9) . ?
C13 C14 1.333(11) . ?
C13 N7 1.361(10) . ?
C14 N8 1.378(10) . ?
C15 C16 1.479(12) . ?
C15 N7 1.366(9) . ?
C15 N8 1.340(10) . ?
C17 C18 1.350(11) . ?
C17 N9 1.381(10) . ?
C18 N10 1.363(10) . ?
C19 C20 1.511(10) . ?
C19 N9 1.333(9) . ?
C19 N10 1.344(9) . ?
Cu2 N5 1.846(6) . ?
Cu2 N4 1.844(6) . ?
Cu1 N2 1.851(6) . ?
Cu1 N3 1.856(6) . ?
Cu3 N6 1.858(6) . ?
Cu3 N7 1.847(6) . ?
Cu5 N1 1.851(6) 2_766 ?
Cu5 N10 1.843(6) . ?
Cu4 N9 1.846(6) . ?
Cu4 N8 1.842(6) . ?
C21 C22 1.662(18) . ?
C21 C25 1.370(17) . ?
C21 C40 1.287(16) . ?
C22 C23 1.276(17) . ?
C22 C48 1.367(15) . ?
C23 C24 1.567(17) . ?
C23 C30 1.358(17) . ?
C24 C25 1.299(17) . ?
C24 C27 1.393(15) . ?
C25 C26 1.345(17) . ?
C26 C36 1.558(16) 2_766 ?
C26 C43 1.545(16) 2_766 ?
C27 C28 1.376(16) . ?
C27 C44 1.639(16) 2_766 ?
C28 C29 1.358(15) . ?
C28 C31 1.336(16) . ?
C29 C30 1.606(17) . ?
C29 C34 1.479(16) . ?
C30 C39 1.466(13) . ?
C31 C32 1.334(15) . ?
C31 C45 1.657(17) 2_766 ?
C32 C33 1.639(16) . ?
C32 C50 1.412(16) 2_766 ?
C33 C34 1.388(15) . ?
C33 C35 1.242(17) . ?
C34 C38 1.463(12) . ?
C35 C36 1.337(15) . ?
C35 C40 1.624(18) 2_766 ?
C36 C37 1.453(13) . ?
C37 C38 1.406(13) . ?
C37 C42 1.443(12) . ?
C38 C39 1.431(12) . ?
C39 C49 1.405(12) . ?
C41 C42 1.400(12) . ?
C41 C46 1.453(11) . ?
C41 C49 1.429(13) . ?
C42 C43 1.435(13) . ?
C43 C44 1.337(14) . ?
C44 C45 1.297(15) . ?
C45 C46 1.291(14) . ?
C46 C47 1.572(15) . ?
C47 C48 1.544(15) . ?
C47 C50 1.289(15) . ?
C48 C49 1.426(13) . ?
C50 C40 1.354(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N2 109.2(7) . . ?
C1 C2 N1 107.4(7) . . ?
N1 C3 C4 124.6(7) . . ?
N1 C3 N2 112.3(7) . . ?
N2 C3 C4 123.1(7) . . ?
C6 C5 N3 108.6(6) . . ?
C5 C6 N4 109.4(6) . . ?
N4 C7 C8 124.2(7) . . ?
N3 C7 C8 123.2(6) . . ?
N3 C7 N4 112.6(6) . . ?
C10 C9 N5 108.0(6) . . ?
C9 C10 N6 108.5(6) . . ?
N6 C11 C12 123.6(7) . . ?
N6 C11 N5 112.5(6) . . ?
N5 C11 C12 123.9(6) . . ?
C14 C13 N7 109.2(7) . . ?
C13 C14 N8 109.0(7) . . ?
N7 C15 C16 123.9(7) . . ?
N8 C15 C16 125.1(7) . . ?
N8 C15 N7 110.9(7) . . ?
C18 C17 N9 108.4(7) . . ?
C17 C18 N10 108.6(7) . . ?
N9 C19 C20 124.1(7) . . ?
N9 C19 N10 112.2(6) . . ?
N10 C19 C20 123.7(7) . . ?
N4 Cu2 N5 178.4(3) . . ?
N2 Cu1 N3 179.1(3) . . ?
N7 Cu3 N6 178.9(3) . . ?
N10 Cu5 N1 174.2(3) . 2_766 ?
N8 Cu4 N9 173.5(3) . . ?
C10 N6 Cu3 127.4(5) . . ?
C11 N6 C10 105.8(6) . . ?
C11 N6 Cu3 126.6(5) . . ?
C2 N1 Cu5 127.4(5) . 2_766 ?
C3 N1 C2 105.9(6) . . ?
C3 N1 Cu5 126.6(5) . 2_766 ?
C17 N9 Cu4 125.4(5) . . ?
C19 N9 C17 105.2(6) . . ?
C19 N9 Cu4 129.2(5) . . ?
C13 N7 C15 105.4(6) . . ?
C13 N7 Cu3 127.1(5) . . ?
C15 N7 Cu3 127.2(5) . . ?
C18 N10 Cu5 125.4(5) . . ?
C19 N10 C18 105.6(6) . . ?
C19 N10 Cu5 128.9(5) . . ?
C14 N8 Cu4 127.9(5) . . ?
C15 N8 C14 105.5(6) . . ?
C15 N8 Cu4 126.4(6) . . ?
C9 N5 Cu2 125.0(5) . . ?
C11 N5 C9 105.3(6) . . ?
C11 N5 Cu2 129.7(5) . . ?
C6 N4 Cu2 126.9(5) . . ?
C7 N4 C6 104.7(6) . . ?
C7 N4 Cu2 128.4(5) . . ?
C1 N2 Cu1 126.5(5) . . ?
C3 N2 C1 105.0(6) . . ?
C3 N2 Cu1 128.1(5) . . ?
C5 N3 Cu1 127.2(5) . . ?
C7 N3 C5 104.7(6) . . ?
C7 N3 Cu1 127.8(5) . . ?
C25 C21 C22 99.0(12) . . ?
C40 C21 C22 111.9(11) . . ?
C40 C21 C25 135.4(13) . . ?
C23 C22 C21 108.1(12) . . ?
C23 C22 C48 125.4(13) . . ?
C48 C22 C21 114.6(11) . . ?
C22 C23 C24 108.9(13) . . ?
C22 C23 C30 119.5(13) . . ?
C30 C23 C24 120.5(12) . . ?
C25 C24 C23 104.9(12) . . ?
C25 C24 C27 133.3(12) . . ?
C27 C24 C23 107.9(11) . . ?
C24 C25 C21 119.1(14) . . ?
C24 C25 C26 117.8(13) . . ?
C26 C25 C21 113.4(14) . . ?
C25 C26 C36 122.3(12) . 2_766 ?
C25 C26 C43 120.2(12) . 2_766 ?
C43 C26 C36 105.7(9) 2_766 2_766 ?
C24 C27 C44 109.5(10) . 2_766 ?
C28 C27 C24 136.6(12) . . ?
C28 C27 C44 101.8(10) . 2_766 ?
C29 C28 C27 116.0(12) . . ?
C31 C28 C27 118.0(12) . . ?
C31 C28 C29 114.1(13) . . ?
C28 C29 C30 116.7(12) . . ?
C28 C29 C34 125.2(12) . . ?
C34 C29 C30 106.2(8) . . ?
C23 C30 C29 121.7(11) . . ?
C23 C30 C39 120.6(11) . . ?
C39 C30 C29 104.9(9) . . ?
C28 C31 C45 103.7(11) . 2_766 ?
C32 C31 C28 132.6(13) . . ?
C32 C31 C45 111.5(10) . 2_766 ?
C31 C32 C33 113.6(10) . . ?
C31 C32 C50 132.3(11) . 2_766 ?
C50 C32 C33 101.3(10) 2_766 . ?
C34 C33 C32 114.9(11) . . ?
C35 C33 C32 110.1(12) . . ?
C35 C33 C34 123.5(13) . . ?
C33 C34 C29 119.3(10) . . ?
C33 C34 C38 120.8(10) . . ?
C38 C34 C29 107.4(8) . . ?
C33 C35 C36 120.4(14) . . ?
C33 C35 C40 109.1(12) . 2_766 ?
C36 C35 C40 118.1(12) . 2_766 ?
C35 C36 C26 118.6(11) . 2_766 ?
C35 C36 C37 123.1(11) . . ?
C37 C36 C26 105.5(8) . 2_766 ?
C38 C37 C36 117.3(8) . . ?
C38 C37 C42 119.6(8) . . ?
C42 C37 C36 111.2(8) . . ?
C37 C38 C34 114.7(8) . . ?
C37 C38 C39 120.9(8) . . ?
C39 C38 C34 111.8(8) . . ?
C38 C39 C30 109.8(8) . . ?
C49 C39 C30 117.9(9) . . ?
C49 C39 C38 119.7(8) . . ?
C42 C41 C46 116.1(8) . . ?
C42 C41 C49 122.1(8) . . ?
C49 C41 C46 109.6(8) . . ?
C41 C42 C37 118.5(8) . . ?
C41 C42 C43 118.0(8) . . ?
C43 C42 C37 110.6(8) . . ?
C42 C43 C26 107.0(9) . 2_766 ?
C44 C43 C26 120.5(10) . 2_766 ?
C44 C43 C42 120.4(10) . . ?
C43 C44 C27 118.0(10) . 2_766 ?
C45 C44 C27 109.8(10) . 2_766 ?
C45 C44 C43 120.5(12) . . ?
C44 C45 C31 106.6(10) . 2_766 ?
C46 C45 C31 116.8(11) . 2_766 ?
C46 C45 C44 124.7(11) . . ?
C41 C46 C47 106.2(8) . . ?
C45 C46 C41 120.4(10) . . ?
C45 C46 C47 121.6(9) . . ?
C48 C47 C46 105.1(8) . . ?
C50 C47 C46 122.3(12) . . ?
C50 C47 C48 120.0(12) . . ?
C22 C48 C47 121.1(10) . . ?
C22 C48 C49 119.4(10) . . ?
C49 C48 C47 106.2(9) . . ?
C39 C49 C41 119.0(8) . . ?
C39 C49 C48 117.0(9) . . ?
C48 C49 C41 112.9(8) . . ?
C47 C50 C32 115.0(12) . 2_766 ?
C47 C50 C40 118.6(14) . . ?
C40 C50 C32 115.3(12) . 2_766 ?
C21 C40 C35 111.4(11) . 2_766 ?
C21 C40 C50 133.4(13) . . ?
C50 C40 C35 104.1(11) . 2_766 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.453
_oxdiff_exptl_absorpt_empirical_full_min 0.655
####################################################################### 
# 
# 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_C70-Saturn-200K
_database_code_depnum_ccdc_archive 'CCDC 1943400'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_audit_creation_date             2019-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H50 Cu10 N20, C70'
_chemical_formula_sum            'C110 H50 Cu10 N20'
_chemical_formula_weight         2287.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

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

_cell_length_a                   16.3006(3)
_cell_length_b                   16.5127(3)
_cell_length_c                   16.5388(2)
_cell_angle_alpha                98.0500(10)
_cell_angle_beta                 98.4730(10)
_cell_angle_gamma                108.223(2)
_cell_volume                     4099.39(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47176
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      65.3090
_cell_measurement_theta_min      2.7280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.322
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            67729
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        65.513
_diffrn_reflns_theta_max         65.513
_diffrn_reflns_theta_min         2.756
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12972
_reflns_number_total             13809
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1271
_refine_ls_number_reflns         13809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+2.5050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14),
 C17(H17), C18(H18), C21(H21), C22(H22), C25(H25), C26(H26), C29(H29), C30(H30),
  C33(H33), C34(H34), C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.86458(2) 0.42490(2) 0.78599(2) 0.03761(8) Uani 1 1 d . . . . .
Cu2 Cu 1.06915(2) 0.39643(2) 0.53709(2) 0.03806(8) Uani 1 1 d . . . . .
Cu3 Cu 1.05884(2) 0.37635(2) 0.18269(2) 0.03979(9) Uani 1 1 d . . . . .
Cu4 Cu 0.85159(2) 0.25416(2) -0.15179(2) 0.04088(9) Uani 1 1 d . . . . .
Cu5 Cu 0.49361(2) 0.10804(2) -0.33860(2) 0.03803(8) Uani 1 1 d . . . . .
Cu6 Cu 0.13632(2) 0.06116(2) -0.30552(2) 0.03957(9) Uani 1 1 d . . . . .
Cu7 Cu -0.06667(2) 0.10394(2) -0.05723(2) 0.04133(9) Uani 1 1 d . . . . .
Cu8 Cu -0.06270(2) 0.13133(2) 0.29614(2) 0.04222(9) Uani 1 1 d . . . . .
Cu9 Cu 0.14603(2) 0.23549(2) 0.63027(2) 0.04088(9) Uani 1 1 d . . . . .
Cu10 Cu 0.50440(2) 0.37293(2) 0.81690(2) 0.03632(8) Uani 1 1 d . . . . .
N1 N 0.62769(11) 0.41092(11) 0.84092(11) 0.0338(4) Uani 1 1 d . . . . .
N2 N 0.76685(11) 0.43204(12) 0.82873(11) 0.0348(4) Uani 1 1 d . . . . .
N3 N 0.95891(11) 0.41601(12) 0.73845(11) 0.0362(4) Uani 1 1 d . . . . .
N4 N 1.03835(11) 0.40661(11) 0.64131(11) 0.0342(4) Uani 1 1 d . . . . .
N5 N 1.10003(11) 0.39449(12) 0.43320(11) 0.0363(4) Uani 1 1 d . . . . .
N6 N 1.09480(11) 0.39345(12) 0.29744(11) 0.0353(4) Uani 1 1 d . . . . .
N7 N 1.02765(12) 0.34657(12) 0.06697(11) 0.0390(4) Uani 1 1 d . . . . .
N8 N 0.94713(12) 0.29993(12) -0.06216(11) 0.0379(4) Uani 1 1 d . . . . .
N9 N 0.75473(12) 0.19928(12) -0.23978(11) 0.0382(4) Uani 1 1 d . . . . .
N10 N 0.61632(12) 0.14405(11) -0.31207(11) 0.0346(4) Uani 1 1 d . . . . .
N11 N 0.37107(12) 0.07386(11) -0.36438(11) 0.0354(4) Uani 1 1 d . . . . .
N12 N 0.23256(12) 0.05485(12) -0.35133(11) 0.0372(4) Uani 1 1 d . . . . .
N13 N 0.04308(12) 0.07059(12) -0.25692(11) 0.0374(4) Uani 1 1 d . . . . .
N14 N -0.03628(12) 0.08495(12) -0.16086(11) 0.0372(4) Uani 1 1 d . . . . .
N15 N -0.09828(12) 0.11430(12) 0.04601(11) 0.0372(4) Uani 1 1 d . . . . .
N16 N -0.09779(12) 0.11762(12) 0.18144(11) 0.0373(4) Uani 1 1 d . . . . .
N17 N -0.02993(12) 0.15766(12) 0.41176(11) 0.0392(4) Uani 1 1 d . . . . .
N18 N 0.05056(12) 0.19606(12) 0.54076(12) 0.0388(4) Uani 1 1 d . . . . .
N19 N 0.24272(11) 0.28318(12) 0.71855(11) 0.0375(4) Uani 1 1 d . . . . .
N20 N 0.38105(11) 0.33454(11) 0.79114(11) 0.0330(4) Uani 1 1 d . . . . .
C1 C 0.68216(14) 0.44963(14) 0.91771(13) 0.0367(5) Uani 1 1 d . . . . .
H1 H 0.663856 0.464565 0.966605 0.044 Uiso 1 1 calc R . . . .
C2 C 0.76656(14) 0.46237(15) 0.91045(14) 0.0375(5) Uani 1 1 d . . . . .
H2 H 0.815992 0.487379 0.953368 0.045 Uiso 1 1 calc R . . . .
C3 C 0.68221(13) 0.40224(13) 0.78907(13) 0.0327(4) Uani 1 1 d . . . . .
C4 C 0.65204(16) 0.36682(16) 0.69803(14) 0.0450(5) Uani 1 1 d . . . . .
H4A H 0.652714 0.413471 0.669122 0.068 Uiso 1 1 calc GR . . . .
H4B H 0.593162 0.325732 0.687181 0.068 Uiso 1 1 calc GR . . . .
H4C H 0.690761 0.338350 0.678938 0.068 Uiso 1 1 calc GR . . . .
C5 C 1.04370(14) 0.42764(15) 0.77767(14) 0.0394(5) Uani 1 1 d . . . . .
H5 H 1.064127 0.437755 0.834979 0.047 Uiso 1 1 calc R . . . .
C6 C 1.09219(14) 0.42186(14) 0.71872(14) 0.0375(5) Uani 1 1 d . . . . .
H6 H 1.151490 0.427213 0.728567 0.045 Uiso 1 1 calc R . . . .
C7 C 0.95952(13) 0.40342(14) 0.65661(13) 0.0338(4) Uani 1 1 d . . . . .
C8 C 0.87985(15) 0.38604(17) 0.59032(15) 0.0449(5) Uani 1 1 d . . . . .
H8A H 0.835537 0.332732 0.593026 0.067 Uiso 1 1 calc GR . . . .
H8B H 0.895585 0.381190 0.536603 0.067 Uiso 1 1 calc GR . . . .
H8C H 0.857218 0.433039 0.598724 0.067 Uiso 1 1 calc GR . . . .
C9 C 1.18451(14) 0.41387(15) 0.41869(14) 0.0398(5) Uani 1 1 d . . . . .
H9 H 1.235244 0.425291 0.458778 0.048 Uiso 1 1 calc R . . . .
C10 C 1.18136(14) 0.41350(15) 0.33640(14) 0.0376(5) Uani 1 1 d . . . . .
H10 H 1.229558 0.424881 0.310521 0.045 Uiso 1 1 calc R . . . .
C11 C 1.04848(13) 0.38309(14) 0.35811(13) 0.0344(5) Uani 1 1 d . . . . .
C12 C 0.95139(14) 0.36234(17) 0.34337(16) 0.0482(6) Uani 1 1 d . . . . .
H12A H 0.937873 0.414427 0.339598 0.072 Uiso 1 1 calc GR . . . .
H12B H 0.929211 0.338582 0.388748 0.072 Uiso 1 1 calc GR . . . .
H12C H 0.924313 0.320607 0.292229 0.072 Uiso 1 1 calc GR . . . .
C13 C 1.03132(15) 0.29933(15) -0.06414(14) 0.0407(5) Uani 1 1 d . . . . .
H13 H 1.051071 0.282310 -0.111477 0.049 Uiso 1 1 calc R . . . .
C14 C 1.08020(15) 0.32760(15) 0.01417(15) 0.0427(5) Uani 1 1 d . . . . .
H14 H 1.139227 0.333308 0.029867 0.051 Uiso 1 1 calc R . . . .
C15 C 0.94815(14) 0.32841(14) 0.01823(13) 0.0363(5) Uani 1 1 d . . . . .
C16 C 0.87010(16) 0.33592(17) 0.05049(16) 0.0489(6) Uani 1 1 d . . . . .
H16A H 0.828165 0.341368 0.006182 0.073 Uiso 1 1 calc GR . . . .
H16B H 0.888143 0.386354 0.094384 0.073 Uiso 1 1 calc GR . . . .
H16C H 0.843466 0.284908 0.071785 0.073 Uiso 1 1 calc GR . . . .
C17 C 0.67224(14) 0.13857(14) -0.36603(14) 0.0375(5) Uani 1 1 d . . . . .
H17 H 0.655007 0.115590 -0.422963 0.045 Uiso 1 1 calc R . . . .
C18 C 0.75638(15) 0.17225(16) -0.32220(14) 0.0404(5) Uani 1 1 d . . . . .
H18 H 0.806707 0.176453 -0.343909 0.048 Uiso 1 1 calc R . . . .
C19 C 0.66966(14) 0.18077(13) -0.23718(14) 0.0351(5) Uani 1 1 d . . . . .
C20 C 0.63787(16) 0.19840(16) -0.15826(15) 0.0450(5) Uani 1 1 d . . . . .
H20A H 0.674306 0.254836 -0.126534 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.641011 0.155003 -0.126052 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.577917 0.196652 -0.171609 0.067 Uiso 1 1 calc GR . . . .
C21 C 0.23305(15) 0.03138(15) -0.43451(14) 0.0406(5) Uani 1 1 d . . . . .
H21 H 0.183898 0.011192 -0.477924 0.049 Uiso 1 1 calc R . . . .
C22 C 0.31699(15) 0.04266(14) -0.44230(14) 0.0397(5) Uani 1 1 d . . . . .
H22 H 0.335284 0.031259 -0.492034 0.048 Uiso 1 1 calc R . . . .
C23 C 0.31665(14) 0.07941(13) -0.31175(14) 0.0346(5) Uani 1 1 d . . . . .
C24 C 0.34662(16) 0.10847(17) -0.21976(14) 0.0460(6) Uani 1 1 d . . . . .
H24A H 0.314997 0.144545 -0.199335 0.069 Uiso 1 1 calc GR . . . .
H24B H 0.408664 0.141018 -0.206674 0.069 Uiso 1 1 calc GR . . . .
H24C H 0.335522 0.058603 -0.193927 0.069 Uiso 1 1 calc GR . . . .
C25 C -0.09043(15) 0.06681(15) -0.23858(14) 0.0405(5) Uani 1 1 d . . . . .
H25 H -0.149713 0.061518 -0.248943 0.049 Uiso 1 1 calc R . . . .
C26 C -0.04179(15) 0.05809(15) -0.29706(14) 0.0415(5) Uani 1 1 d . . . . .
H26 H -0.062171 0.045771 -0.354499 0.050 Uiso 1 1 calc R . . . .
C27 C 0.04252(14) 0.08641(14) -0.17540(14) 0.0361(5) Uani 1 1 d . . . . .
C28 C 0.12171(15) 0.10501(17) -0.10805(15) 0.0475(6) Uani 1 1 d . . . . .
H28A H 0.144448 0.057965 -0.114914 0.071 Uiso 1 1 calc GR . . . .
H28B H 0.105374 0.111015 -0.054660 0.071 Uiso 1 1 calc GR . . . .
H28C H 0.166155 0.157992 -0.111310 0.071 Uiso 1 1 calc GR . . . .
C29 C -0.18221(14) 0.10282(14) 0.05866(14) 0.0395(5) Uani 1 1 d . . . . .
H29 H -0.231081 0.095178 0.017632 0.047 Uiso 1 1 calc R . . . .
C30 C -0.18202(14) 0.10445(15) 0.14083(15) 0.0420(5) Uani 1 1 d . . . . .
H30 H -0.230782 0.097780 0.165568 0.050 Uiso 1 1 calc R . . . .
C31 C -0.04985(14) 0.12304(14) 0.12197(14) 0.0367(5) Uani 1 1 d . . . . .
C32 C 0.04636(15) 0.13778(19) 0.13865(18) 0.0553(7) Uani 1 1 d . . . . .
H32A H 0.073887 0.176974 0.191209 0.083 Uiso 1 1 calc GR . . . .
H32B H 0.071726 0.162514 0.095084 0.083 Uiso 1 1 calc GR . . . .
H32C H 0.055610 0.083370 0.140441 0.083 Uiso 1 1 calc GR . . . .
C33 C -0.08295(15) 0.17001(15) 0.46642(15) 0.0421(5) Uani 1 1 d . . . . .
H33 H -0.142324 0.163472 0.451858 0.051 Uiso 1 1 calc R . . . .
C34 C -0.03400(14) 0.19332(15) 0.54512(15) 0.0413(5) Uani 1 1 d . . . . .
H34 H -0.054076 0.205387 0.593670 0.050 Uiso 1 1 calc R . . . .
C35 C 0.05004(14) 0.17490(14) 0.45929(14) 0.0373(5) Uani 1 1 d . . . . .
C36 C 0.12909(16) 0.17427(18) 0.42544(17) 0.0523(6) Uani 1 1 d . . . . .
H36A H 0.156864 0.230026 0.412495 0.078 Uiso 1 1 calc GR . . . .
H36B H 0.111890 0.130177 0.375720 0.078 Uiso 1 1 calc GR . . . .
H36C H 0.169757 0.162188 0.466164 0.078 Uiso 1 1 calc GR . . . .
C37 C 0.24125(14) 0.30934(15) 0.80119(14) 0.0385(5) Uani 1 1 d . . . . .
H37 H 0.191071 0.305927 0.822921 0.046 Uiso 1 1 calc R . . . .
C38 C 0.32526(14) 0.34079(14) 0.84518(13) 0.0353(5) Uani 1 1 d . . . . .
H38 H 0.342574 0.362914 0.902265 0.042 Uiso 1 1 calc R . . . .
C39 C 0.32758(13) 0.29984(13) 0.71569(13) 0.0334(4) Uani 1 1 d . . . . .
C40 C 0.35944(16) 0.28298(15) 0.63727(15) 0.0436(5) Uani 1 1 d . . . . .
H40A H 0.419374 0.284685 0.650655 0.065 Uiso 1 1 calc GR . . . .
H40B H 0.356427 0.326691 0.605434 0.065 Uiso 1 1 calc GR . . . .
H40C H 0.323060 0.226701 0.605167 0.065 Uiso 1 1 calc GR . . . .
C41 C 0.64961(15) 0.45949(14) 0.22755(17) 0.0450(6) Uani 1 1 d . . . . .
C42 C 0.70318(15) 0.40276(16) 0.22349(18) 0.0493(6) Uani 1 1 d . . . . .
C43 C 0.70139(16) 0.22790(18) 0.22507(19) 0.0532(7) Uani 1 1 d . . . . .
C44 C 0.64453(17) 0.13863(17) 0.22964(18) 0.0526(6) Uani 1 1 d . . . . .
C45 C 0.47020(18) 0.03602(14) 0.24456(18) 0.0510(6) Uani 1 1 d . . . . .
C46 C 0.38241(17) 0.03835(15) 0.2528(2) 0.0544(7) Uani 1 1 d . . . . .
C47 C 0.27734(14) 0.15032(16) 0.26184(19) 0.0515(6) Uani 1 1 d . . . . .
C48 C 0.27893(14) 0.24025(16) 0.26139(17) 0.0460(6) Uani 1 1 d . . . . .
C49 C 0.38833(15) 0.41186(14) 0.25186(16) 0.0410(5) Uani 1 1 d . . . . .
C50 C 0.47765(15) 0.46444(13) 0.24379(16) 0.0402(5) Uani 1 1 d . . . . .
C51 C 0.27635(14) 0.26891(16) 0.18513(17) 0.0483(6) Uani 1 1 d . . . . .
C52 C 0.26669(15) 0.21160(18) 0.10775(17) 0.0540(7) Uani 1 1 d . . . . .
C53 C 0.31438(18) 0.26089(19) 0.05367(16) 0.0565(7) Uani 1 1 d . . . . .
C54 C 0.35444(17) 0.34928(18) 0.09926(16) 0.0525(6) Uani 1 1 d . . . . .
C55 C 0.33085(14) 0.35476(16) 0.18013(16) 0.0433(5) Uani 1 1 d . . . . .
C56 C 0.43667(17) 0.39804(17) 0.09187(16) 0.0496(6) Uani 1 1 d . . . . .
C57 C 0.49917(16) 0.45361(14) 0.16445(16) 0.0437(5) Uani 1 1 d . . . . .
C58 C 0.58521(16) 0.45110(15) 0.15679(16) 0.0452(6) Uani 1 1 d . . . . .
C59 C 0.57522(18) 0.39346(17) 0.07964(16) 0.0504(6) Uani 1 1 d . . . . .
C60 C 0.48415(19) 0.36090(18) 0.03803(15) 0.0540(7) Uani 1 1 d . . . . .
C61 C 0.62622(19) 0.34036(18) 0.07583(17) 0.0554(7) Uani 1 1 d . . . . .
C62 C 0.68816(16) 0.34319(17) 0.14902(18) 0.0514(6) Uani 1 1 d . . . . .
C63 C 0.5877(2) 0.25315(19) 0.03008(16) 0.0585(7) Uani 1 1 d . . . . .
C64 C 0.62452(19) 0.20025(18) 0.07561(17) 0.0561(7) Uani 1 1 d . . . . .
C65 C 0.68716(16) 0.25581(18) 0.14937(18) 0.0527(7) Uani 1 1 d . . . . .
C66 C 0.5720(2) 0.11775(18) 0.08068(18) 0.0600(7) Uani 1 1 d . . . . .
C67 C 0.4805(2) 0.08448(18) 0.03960(17) 0.0632(8) Uani 1 1 d . . . . .
C68 C 0.4324(2) 0.03521(16) 0.09383(19) 0.0601(7) Uani 1 1 d . . . . .
C69 C 0.49359(19) 0.03706(15) 0.16605(19) 0.0560(7) Uani 1 1 d . . . . .
C70 C 0.58109(18) 0.08865(16) 0.15843(18) 0.0515(6) Uani 1 1 d . . . . .
C71 C 0.34980(19) 0.03737(16) 0.10109(19) 0.0604(7) Uani 1 1 d . . . . .
C72 C 0.32518(17) 0.04228(15) 0.18141(19) 0.0547(7) Uani 1 1 d . . . . .
C73 C 0.27340(15) 0.09790(16) 0.1859(2) 0.0549(7) Uani 1 1 d . . . . .
C74 C 0.26514(16) 0.12705(18) 0.10754(19) 0.0573(7) Uani 1 1 d . . . . .
C75 C 0.31180(19) 0.09016(19) 0.05426(19) 0.0646(8) Uani 1 1 d . . . . .
C76 C 0.3590(2) 0.2241(2) 0.00227(15) 0.0630(8) Uani 1 1 d . . . . .
C77 C 0.4459(2) 0.2757(2) -0.00583(15) 0.0625(8) Uani 1 1 d . . . . .
C78 C 0.4986(2) 0.2205(2) -0.01015(15) 0.0650(8) Uani 1 1 d . . . . .
C79 C 0.4449(2) 0.1342(2) -0.00477(16) 0.0655(8) Uani 1 1 d . . . . .
C80 C 0.3572(2) 0.1367(2) 0.00297(16) 0.0664(8) Uani 1 1 d . . . . .
C81 C 0.31993(16) 0.13350(17) 0.33470(19) 0.0530(7) Uani 1 1 d . . . . .
C82 C 0.35995(18) 0.19966(18) 0.41005(18) 0.0558(7) Uani 1 1 d . . . . .
C83 C 0.4354(2) 0.1846(2) 0.45253(17) 0.0587(7) Uani 1 1 d . . . . .
C84 C 0.44371(19) 0.10958(18) 0.40245(18) 0.0574(7) Uani 1 1 d . . . . .
C85 C 0.37209(18) 0.07737(16) 0.32986(19) 0.0540(7) Uani 1 1 d . . . . .
C86 C 0.54008(18) 0.07223(17) 0.31478(19) 0.0547(7) Uani 1 1 d . . . . .
C87 C 0.5264(2) 0.10704(19) 0.39573(19) 0.0613(8) Uani 1 1 d . . . . .
C88 C 0.6041(2) 0.1794(2) 0.43785(18) 0.0644(8) Uani 1 1 d . . . . .
C89 C 0.66642(17) 0.1897(2) 0.38308(18) 0.0574(7) Uani 1 1 d . . . . .
C90 C 0.62675(18) 0.12346(18) 0.30733(19) 0.0566(7) Uani 1 1 d . . . . .
C91 C 0.71841(16) 0.2726(2) 0.37811(18) 0.0593(7) Uani 1 1 d . . . . .
C92 C 0.73319(14) 0.29144(18) 0.29795(18) 0.0539(7) Uani 1 1 d . . . . .
C93 C 0.73436(14) 0.37941(17) 0.29750(19) 0.0527(6) Uani 1 1 d . . . . .
C94 C 0.72062(15) 0.41410(18) 0.37701(18) 0.0559(7) Uani 1 1 d . . . . .
C95 C 0.71057(17) 0.3484(2) 0.42827(18) 0.0631(8) Uani 1 1 d . . . . .
C96 C 0.67031(16) 0.46719(16) 0.38080(17) 0.0537(7) Uani 1 1 d . . . . .
C97 C 0.63206(15) 0.48758(14) 0.30538(16) 0.0456(6) Uani 1 1 d . . . . .
C98 C 0.54643(16) 0.48946(13) 0.31313(16) 0.0431(5) Uani 1 1 d . . . . .
C99 C 0.53126(17) 0.46995(16) 0.39365(16) 0.0497(6) Uani 1 1 d . . . . .
C100 C 0.60774(18) 0.45704(17) 0.43585(16) 0.0549(7) Uani 1 1 d . . . . .
C101 C 0.37766(15) 0.38938(15) 0.32897(16) 0.0434(5) Uani 1 1 d . . . . .
C102 C 0.32301(15) 0.30383(16) 0.33399(16) 0.0464(6) Uani 1 1 d . . . . .
C103 C 0.36092(18) 0.28308(18) 0.40978(17) 0.0520(6) Uani 1 1 d . . . . .
C104 C 0.44873(17) 0.42114(15) 0.40102(15) 0.0464(6) Uani 1 1 d . . . . .
C105 C 0.43823(18) 0.35580(18) 0.45162(15) 0.0529(6) Uani 1 1 d . . . . .
C106 C 0.5122(2) 0.3425(2) 0.49261(15) 0.0589(7) Uani 1 1 d . . . . .
C107 C 0.5103(2) 0.2543(2) 0.49302(16) 0.0641(8) Uani 1 1 d . . . . .
C108 C 0.5962(2) 0.2520(2) 0.48574(16) 0.0663(8) Uani 1 1 d . . . . .
C109 C 0.65172(19) 0.3386(2) 0.48037(16) 0.0634(8) Uani 1 1 d . . . . .
C110 C 0.59832(19) 0.3948(2) 0.48456(15) 0.0600(7) 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 N2 1.8648(17) . ?
Cu1 N3 1.8625(18) . ?
Cu2 N4 1.8648(18) . ?
Cu2 N5 1.8591(18) . ?
Cu3 N6 1.8558(18) . ?
Cu3 N7 1.8591(18) . ?
Cu4 N8 1.8612(18) . ?
Cu4 N9 1.8683(19) . ?
Cu5 N10 1.8633(18) . ?
Cu5 N11 1.8619(18) . ?
Cu6 N12 1.8645(18) . ?
Cu6 N13 1.8581(18) . ?
Cu7 N14 1.8649(18) . ?
Cu7 N15 1.8555(18) . ?
Cu8 N16 1.8591(18) . ?
Cu8 N17 1.8579(18) . ?
Cu9 N18 1.8587(18) . ?
Cu9 N19 1.8600(18) . ?
Cu10 N1 1.8700(17) . ?
Cu10 N20 1.8711(17) . ?
N1 C1 1.377(3) . ?
N1 C3 1.347(3) . ?
N2 C2 1.375(3) . ?
N2 C3 1.339(3) . ?
N3 C5 1.380(3) . ?
N3 C7 1.342(3) . ?
N4 C6 1.383(3) . ?
N4 C7 1.332(3) . ?
N5 C9 1.378(3) . ?
N5 C11 1.346(3) . ?
N6 C10 1.377(3) . ?
N6 C11 1.340(3) . ?
N7 C14 1.381(3) . ?
N7 C15 1.342(3) . ?
N8 C13 1.381(3) . ?
N8 C15 1.342(3) . ?
N9 C18 1.381(3) . ?
N9 C19 1.332(3) . ?
N10 C17 1.380(3) . ?
N10 C19 1.342(3) . ?
N11 C22 1.378(3) . ?
N11 C23 1.345(3) . ?
N12 C21 1.378(3) . ?
N12 C23 1.336(3) . ?
N13 C26 1.382(3) . ?
N13 C27 1.339(3) . ?
N14 C25 1.383(3) . ?
N14 C27 1.335(3) . ?
N15 C29 1.373(3) . ?
N15 C31 1.345(3) . ?
N16 C30 1.373(3) . ?
N16 C31 1.339(3) . ?
N17 C33 1.377(3) . ?
N17 C35 1.342(3) . ?
N18 C34 1.378(3) . ?
N18 C35 1.342(3) . ?
N19 C37 1.381(3) . ?
N19 C39 1.333(3) . ?
N20 C38 1.381(3) . ?
N20 C39 1.346(3) . ?
C1 C2 1.351(3) . ?
C3 C4 1.485(3) . ?
C5 C6 1.354(3) . ?
C7 C8 1.493(3) . ?
C9 C10 1.354(3) . ?
C11 C12 1.485(3) . ?
C13 C14 1.351(3) . ?
C15 C16 1.483(3) . ?
C17 C18 1.354(3) . ?
C19 C20 1.498(3) . ?
C21 C22 1.350(3) . ?
C23 C24 1.488(3) . ?
C25 C26 1.358(3) . ?
C27 C28 1.495(3) . ?
C29 C30 1.355(3) . ?
C31 C32 1.487(3) . ?
C33 C34 1.357(3) . ?
C35 C36 1.481(3) . ?
C37 C38 1.353(3) . ?
C39 C40 1.489(3) . ?
C41 C42 1.468(3) . ?
C41 C58 1.412(4) . ?
C41 C97 1.406(4) . ?
C42 C62 1.402(4) . ?
C42 C93 1.406(4) . ?
C43 C44 1.495(4) . ?
C43 C65 1.406(4) . ?
C43 C92 1.394(4) . ?
C44 C70 1.405(4) . ?
C44 C90 1.397(4) . ?
C45 C46 1.469(4) . ?
C45 C69 1.407(4) . ?
C45 C86 1.412(4) . ?
C46 C72 1.416(4) . ?
C46 C85 1.403(4) . ?
C47 C48 1.478(3) . ?
C47 C73 1.403(4) . ?
C47 C81 1.407(4) . ?
C48 C51 1.407(4) . ?
C48 C102 1.408(4) . ?
C49 C50 1.480(3) . ?
C49 C55 1.407(3) . ?
C49 C101 1.397(3) . ?
C50 C57 1.409(3) . ?
C50 C98 1.393(3) . ?
C51 C52 1.437(4) . ?
C51 C55 1.440(3) . ?
C52 C53 1.442(4) . ?
C52 C74 1.388(4) . ?
C53 C54 1.441(4) . ?
C53 C76 1.390(4) . ?
C54 C55 1.444(4) . ?
C54 C56 1.364(4) . ?
C56 C57 1.438(4) . ?
C56 C60 1.454(4) . ?
C57 C58 1.439(3) . ?
C58 C59 1.436(4) . ?
C59 C60 1.436(4) . ?
C59 C61 1.386(4) . ?
C60 C77 1.388(4) . ?
C61 C62 1.443(4) . ?
C61 C63 1.425(4) . ?
C62 C65 1.439(4) . ?
C63 C64 1.439(4) . ?
C63 C78 1.403(4) . ?
C64 C65 1.451(4) . ?
C64 C66 1.385(4) . ?
C66 C67 1.439(4) . ?
C66 C70 1.438(4) . ?
C67 C68 1.447(4) . ?
C67 C79 1.375(4) . ?
C68 C69 1.429(4) . ?
C68 C71 1.380(4) . ?
C69 C70 1.449(4) . ?
C71 C72 1.442(4) . ?
C71 C75 1.459(4) . ?
C72 C73 1.430(4) . ?
C73 C74 1.446(4) . ?
C74 C75 1.436(4) . ?
C75 C80 1.367(5) . ?
C76 C77 1.444(4) . ?
C76 C80 1.437(4) . ?
C77 C78 1.436(4) . ?
C78 C79 1.444(4) . ?
C79 C80 1.466(4) . ?
C81 C82 1.451(4) . ?
C81 C85 1.443(4) . ?
C82 C83 1.434(4) . ?
C82 C103 1.373(4) . ?
C83 C84 1.445(4) . ?
C83 C107 1.389(4) . ?
C84 C85 1.452(4) . ?
C84 C87 1.382(4) . ?
C86 C87 1.458(4) . ?
C86 C90 1.435(4) . ?
C87 C88 1.441(4) . ?
C88 C89 1.445(4) . ?
C88 C108 1.393(4) . ?
C89 C90 1.456(4) . ?
C89 C91 1.387(4) . ?
C91 C92 1.440(4) . ?
C91 C95 1.453(4) . ?
C92 C93 1.448(4) . ?
C93 C94 1.437(4) . ?
C94 C95 1.452(4) . ?
C94 C96 1.376(4) . ?
C95 C109 1.369(4) . ?
C96 C97 1.441(4) . ?
C96 C100 1.451(4) . ?
C97 C98 1.430(3) . ?
C98 C99 1.451(4) . ?
C99 C100 1.428(4) . ?
C99 C104 1.368(4) . ?
C100 C110 1.378(4) . ?
C101 C102 1.437(3) . ?
C101 C104 1.441(4) . ?
C102 C103 1.447(4) . ?
C103 C105 1.440(4) . ?
C104 C105 1.440(4) . ?
C105 C106 1.389(4) . ?
C106 C107 1.448(4) . ?
C106 C110 1.436(4) . ?
C107 C108 1.434(4) . ?
C108 C109 1.456(5) . ?
C109 C110 1.459(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N2 177.38(8) . . ?
N5 Cu2 N4 175.85(8) . . ?
N6 Cu3 N7 172.45(8) . . ?
N8 Cu4 N9 175.33(8) . . ?
N11 Cu5 N10 179.07(8) . . ?
N13 Cu6 N12 178.00(8) . . ?
N15 Cu7 N14 175.80(8) . . ?
N17 Cu8 N16 173.15(8) . . ?
N18 Cu9 N19 175.80(8) . . ?
N1 Cu10 N20 179.14(8) . . ?
C1 N1 Cu10 126.71(14) . . ?
C3 N1 Cu10 128.15(15) . . ?
C3 N1 C1 105.04(17) . . ?
C2 N2 Cu1 126.28(15) . . ?
C3 N2 Cu1 127.81(15) . . ?
C3 N2 C2 105.68(17) . . ?
C5 N3 Cu1 128.68(15) . . ?
C7 N3 Cu1 125.95(15) . . ?
C7 N3 C5 105.18(17) . . ?
C6 N4 Cu2 127.85(14) . . ?
C7 N4 Cu2 126.66(15) . . ?
C7 N4 C6 105.45(17) . . ?
C9 N5 Cu2 125.87(15) . . ?
C11 N5 Cu2 128.75(15) . . ?
C11 N5 C9 105.08(18) . . ?
C10 N6 Cu3 123.07(14) . . ?
C11 N6 Cu3 131.30(15) . . ?
C11 N6 C10 105.39(18) . . ?
C14 N7 Cu3 125.86(15) . . ?
C15 N7 Cu3 128.14(16) . . ?
C15 N7 C14 105.52(18) . . ?
C13 N8 Cu4 125.03(15) . . ?
C15 N8 Cu4 128.99(15) . . ?
C15 N8 C13 105.39(18) . . ?
C18 N9 Cu4 127.15(15) . . ?
C19 N9 Cu4 127.52(15) . . ?
C19 N9 C18 105.29(18) . . ?
C17 N10 Cu5 127.04(15) . . ?
C19 N10 Cu5 128.04(15) . . ?
C19 N10 C17 104.92(18) . . ?
C22 N11 Cu5 127.35(15) . . ?
C23 N11 Cu5 127.49(15) . . ?
C23 N11 C22 105.04(18) . . ?
C21 N12 Cu6 126.92(15) . . ?
C23 N12 Cu6 127.37(15) . . ?
C23 N12 C21 105.46(18) . . ?
C26 N13 Cu6 127.39(15) . . ?
C27 N13 Cu6 127.29(15) . . ?
C27 N13 C26 105.24(18) . . ?
C25 N14 Cu7 127.27(15) . . ?
C27 N14 Cu7 127.06(15) . . ?
C27 N14 C25 105.67(18) . . ?
C29 N15 Cu7 125.32(15) . . ?
C31 N15 Cu7 129.18(15) . . ?
C31 N15 C29 105.01(18) . . ?
C30 N16 Cu8 124.71(15) . . ?
C31 N16 Cu8 129.93(15) . . ?
C31 N16 C30 105.25(19) . . ?
C33 N17 Cu8 125.96(15) . . ?
C35 N17 Cu8 128.30(16) . . ?
C35 N17 C33 105.58(19) . . ?
C34 N18 Cu9 125.26(16) . . ?
C35 N18 Cu9 128.64(15) . . ?
C35 N18 C34 105.65(18) . . ?
C37 N19 Cu9 126.85(15) . . ?
C39 N19 Cu9 127.63(15) . . ?
C39 N19 C37 105.52(18) . . ?
C38 N20 Cu10 127.12(15) . . ?
C39 N20 Cu10 127.83(15) . . ?
C39 N20 C38 104.94(17) . . ?
C2 C1 N1 108.87(19) . . ?
C1 C2 N2 108.32(19) . . ?
N1 C3 C4 123.79(19) . . ?
N2 C3 N1 112.10(19) . . ?
N2 C3 C4 124.08(19) . . ?
C6 C5 N3 108.52(19) . . ?
C5 C6 N4 108.25(18) . . ?
N3 C7 C8 123.40(19) . . ?
N4 C7 N3 112.60(18) . . ?
N4 C7 C8 124.00(19) . . ?
C10 C9 N5 108.66(19) . . ?
C9 C10 N6 108.52(19) . . ?
N5 C11 C12 124.4(2) . . ?
N6 C11 N5 112.34(18) . . ?
N6 C11 C12 123.3(2) . . ?
C14 C13 N8 108.6(2) . . ?
C13 C14 N7 108.4(2) . . ?
N7 C15 N8 112.09(19) . . ?
N7 C15 C16 123.5(2) . . ?
N8 C15 C16 124.3(2) . . ?
C18 C17 N10 108.6(2) . . ?
C17 C18 N9 108.35(19) . . ?
N9 C19 N10 112.87(19) . . ?
N9 C19 C20 123.0(2) . . ?
N10 C19 C20 124.1(2) . . ?
C22 C21 N12 108.4(2) . . ?
C21 C22 N11 108.72(19) . . ?
N11 C23 C24 123.8(2) . . ?
N12 C23 N11 112.36(19) . . ?
N12 C23 C24 123.9(2) . . ?
C26 C25 N14 107.95(19) . . ?
C25 C26 N13 108.6(2) . . ?
N13 C27 C28 123.8(2) . . ?
N14 C27 N13 112.57(19) . . ?
N14 C27 C28 123.7(2) . . ?
C30 C29 N15 108.68(19) . . ?
C29 C30 N16 108.55(19) . . ?
N15 C31 C32 124.0(2) . . ?
N16 C31 N15 112.50(18) . . ?
N16 C31 C32 123.5(2) . . ?
C34 C33 N17 108.5(2) . . ?
C33 C34 N18 108.3(2) . . ?
N17 C35 C36 123.9(2) . . ?
N18 C35 N17 112.00(19) . . ?
N18 C35 C36 124.1(2) . . ?
C38 C37 N19 108.36(19) . . ?
C37 C38 N20 108.61(19) . . ?
N19 C39 N20 112.58(19) . . ?
N19 C39 C40 123.5(2) . . ?
N20 C39 C40 123.93(19) . . ?
C58 C41 C42 118.6(2) . . ?
C97 C41 C42 118.2(2) . . ?
C97 C41 C58 116.3(2) . . ?
C62 C42 C41 118.2(2) . . ?
C62 C42 C93 116.8(2) . . ?
C93 C42 C41 118.4(2) . . ?
C65 C43 C44 117.3(3) . . ?
C92 C43 C44 118.6(3) . . ?
C92 C43 C65 117.4(3) . . ?
C70 C44 C43 118.0(2) . . ?
C90 C44 C43 117.8(3) . . ?
C90 C44 C70 117.6(3) . . ?
C69 C45 C46 118.8(3) . . ?
C69 C45 C86 116.4(2) . . ?
C86 C45 C46 118.5(3) . . ?
C72 C46 C45 118.4(3) . . ?
C85 C46 C45 118.5(3) . . ?
C85 C46 C72 116.1(2) . . ?
C73 C47 C48 118.1(3) . . ?
C73 C47 C81 117.1(2) . . ?
C81 C47 C48 118.1(3) . . ?
C51 C48 C47 118.5(2) . . ?
C51 C48 C102 116.8(2) . . ?
C102 C48 C47 117.9(2) . . ?
C55 C49 C50 118.0(2) . . ?
C101 C49 C50 117.9(2) . . ?
C101 C49 C55 117.5(2) . . ?
C57 C50 C49 117.4(2) . . ?
C98 C50 C49 118.7(2) . . ?
C98 C50 C57 117.5(2) . . ?
C48 C51 C52 121.7(2) . . ?
C48 C51 C55 121.1(2) . . ?
C52 C51 C55 107.9(2) . . ?
C51 C52 C53 109.0(2) . . ?
C74 C52 C51 120.0(3) . . ?
C74 C52 C53 119.5(3) . . ?
C54 C53 C52 106.7(2) . . ?
C76 C53 C52 120.2(3) . . ?
C76 C53 C54 120.7(3) . . ?
C53 C54 C55 109.0(2) . . ?
C56 C54 C53 120.1(3) . . ?
C56 C54 C55 119.4(2) . . ?
C49 C55 C51 120.4(2) . . ?
C49 C55 C54 122.4(2) . . ?
C51 C55 C54 107.4(2) . . ?
C54 C56 C57 119.9(2) . . ?
C54 C56 C60 120.1(3) . . ?
C57 C56 C60 108.3(2) . . ?
C50 C57 C56 122.6(2) . . ?
C50 C57 C58 120.0(2) . . ?
C56 C57 C58 108.1(2) . . ?
C41 C58 C57 121.4(2) . . ?
C41 C58 C59 121.9(2) . . ?
C59 C58 C57 107.6(2) . . ?
C58 C59 C60 109.2(2) . . ?
C61 C59 C58 119.2(3) . . ?
C61 C59 C60 120.3(3) . . ?
C59 C60 C56 106.8(2) . . ?
C77 C60 C56 120.0(3) . . ?
C77 C60 C59 120.5(3) . . ?
C59 C61 C62 119.9(3) . . ?
C59 C61 C63 119.5(3) . . ?
C63 C61 C62 109.3(2) . . ?
C42 C62 C61 121.9(2) . . ?
C42 C62 C65 121.4(3) . . ?
C65 C62 C61 107.5(3) . . ?
C61 C63 C64 107.2(3) . . ?
C78 C63 C61 120.6(3) . . ?
C78 C63 C64 119.8(3) . . ?
C63 C64 C65 108.7(2) . . ?
C66 C64 C63 120.2(3) . . ?
C66 C64 C65 119.1(3) . . ?
C43 C65 C62 120.5(3) . . ?
C43 C65 C64 123.0(2) . . ?
C62 C65 C64 107.3(2) . . ?
C64 C66 C67 119.9(3) . . ?
C64 C66 C70 119.5(3) . . ?
C70 C66 C67 109.1(3) . . ?
C66 C67 C68 106.8(3) . . ?
C79 C67 C66 120.3(3) . . ?
C79 C67 C68 120.6(3) . . ?
C69 C68 C67 108.7(3) . . ?
C71 C68 C67 120.1(3) . . ?
C71 C68 C69 119.9(3) . . ?
C45 C69 C68 121.6(3) . . ?
C45 C69 C70 120.9(3) . . ?
C68 C69 C70 108.1(3) . . ?
C44 C70 C66 122.9(3) . . ?
C44 C70 C69 120.5(2) . . ?
C66 C70 C69 107.2(3) . . ?
C68 C71 C72 120.3(3) . . ?
C68 C71 C75 119.5(3) . . ?
C72 C71 C75 108.3(3) . . ?
C46 C72 C71 120.7(3) . . ?
C46 C72 C73 121.5(3) . . ?
C73 C72 C71 108.2(3) . . ?
C47 C73 C72 120.8(3) . . ?
C47 C73 C74 122.3(2) . . ?
C72 C73 C74 107.7(3) . . ?
C52 C74 C73 119.1(3) . . ?
C52 C74 C75 119.6(3) . . ?
C75 C74 C73 109.2(3) . . ?
C74 C75 C71 106.6(3) . . ?
C80 C75 C71 120.4(3) . . ?
C80 C75 C74 121.1(3) . . ?
C53 C76 C77 119.4(3) . . ?
C53 C76 C80 119.8(3) . . ?
C80 C76 C77 108.4(3) . . ?
C60 C77 C76 119.8(3) . . ?
C60 C77 C78 119.4(3) . . ?
C78 C77 C76 108.2(3) . . ?
C63 C78 C77 119.7(3) . . ?
C63 C78 C79 119.4(3) . . ?
C77 C78 C79 108.3(3) . . ?
C67 C79 C78 120.4(3) . . ?
C67 C79 C80 119.4(3) . . ?
C78 C79 C80 107.6(3) . . ?
C75 C80 C76 119.8(3) . . ?
C75 C80 C79 120.0(3) . . ?
C76 C80 C79 107.5(3) . . ?
C47 C81 C82 122.3(2) . . ?
C47 C81 C85 120.7(3) . . ?
C85 C81 C82 107.6(3) . . ?
C83 C82 C81 109.1(2) . . ?
C103 C82 C81 119.5(3) . . ?
C103 C82 C83 120.2(3) . . ?
C82 C83 C84 107.1(3) . . ?
C107 C83 C82 120.2(3) . . ?
C107 C83 C84 120.1(3) . . ?
C83 C84 C85 108.8(2) . . ?
C87 C84 C83 119.8(3) . . ?
C87 C84 C85 120.1(3) . . ?
C46 C85 C81 121.3(3) . . ?
C46 C85 C84 121.9(2) . . ?
C81 C85 C84 107.4(3) . . ?
C45 C86 C87 122.0(2) . . ?
C45 C86 C90 121.5(3) . . ?
C90 C86 C87 107.2(3) . . ?
C84 C87 C86 118.8(3) . . ?
C84 C87 C88 120.0(3) . . ?
C88 C87 C86 109.1(3) . . ?
C87 C88 C89 107.1(3) . . ?
C108 C88 C87 120.3(3) . . ?
C108 C88 C89 120.5(3) . . ?
C88 C89 C90 108.4(3) . . ?
C91 C89 C88 119.6(3) . . ?
C91 C89 C90 119.7(3) . . ?
C44 C90 C86 120.6(3) . . ?
C44 C90 C89 121.9(3) . . ?
C86 C90 C89 108.2(3) . . ?
C89 C91 C92 119.3(3) . . ?
C89 C91 C95 120.1(3) . . ?
C92 C91 C95 109.0(3) . . ?
C43 C92 C91 122.4(3) . . ?
C43 C92 C93 120.9(3) . . ?
C91 C92 C93 107.6(3) . . ?
C42 C93 C92 120.7(3) . . ?
C42 C93 C94 122.0(2) . . ?
C94 C93 C92 108.1(3) . . ?
C93 C94 C95 108.9(3) . . ?
C96 C94 C93 119.4(3) . . ?
C96 C94 C95 119.6(3) . . ?
C94 C95 C91 106.5(3) . . ?
C109 C95 C91 120.3(3) . . ?
C109 C95 C94 120.9(3) . . ?
C94 C96 C97 120.0(3) . . ?
C94 C96 C100 119.8(3) . . ?
C97 C96 C100 108.3(2) . . ?
C41 C97 C96 121.7(2) . . ?
C41 C97 C98 121.1(2) . . ?
C98 C97 C96 107.8(2) . . ?
C50 C98 C97 121.2(2) . . ?
C50 C98 C99 121.6(2) . . ?
C97 C98 C99 108.1(2) . . ?
C100 C99 C98 108.3(2) . . ?
C104 C99 C98 119.6(2) . . ?
C104 C99 C100 120.7(3) . . ?
C99 C100 C96 107.5(2) . . ?
C110 C100 C96 120.6(3) . . ?
C110 C100 C99 119.6(3) . . ?
C49 C101 C102 120.9(2) . . ?
C49 C101 C104 122.0(2) . . ?
C102 C101 C104 108.1(2) . . ?
C48 C102 C101 120.9(2) . . ?
C48 C102 C103 122.5(2) . . ?
C101 C102 C103 107.5(2) . . ?
C82 C103 C102 119.4(3) . . ?
C82 C103 C105 120.0(3) . . ?
C105 C103 C102 108.6(2) . . ?
C99 C104 C101 119.9(2) . . ?
C99 C104 C105 120.1(3) . . ?
C105 C104 C101 108.5(2) . . ?
C103 C105 C104 107.3(2) . . ?
C106 C105 C103 120.6(3) . . ?
C106 C105 C104 119.7(3) . . ?
C105 C106 C107 119.0(3) . . ?
C105 C106 C110 119.4(3) . . ?
C110 C106 C107 109.2(3) . . ?
C83 C107 C106 120.0(3) . . ?
C83 C107 C108 120.2(3) . . ?
C108 C107 C106 107.4(3) . . ?
C88 C108 C107 119.6(3) . . ?
C88 C108 C109 119.3(3) . . ?
C107 C108 C109 108.6(3) . . ?
C95 C109 C108 120.2(3) . . ?
C95 C109 C110 119.6(3) . . ?
C108 C109 C110 107.4(3) . . ?
C100 C110 C106 120.5(3) . . ?
C100 C110 C109 119.5(3) . . ?
C106 C110 C109 107.3(3) . . ?

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

data_C60-Saturn-300K
_database_code_depnum_ccdc_archive 'CCDC 1943398'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H50 Cu10 N20, 2(C30)'
_chemical_formula_sum            'C100 H50 Cu10 N20'
_chemical_formula_weight         2167.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   10.4531(2)
_cell_length_b                   30.8052(6)
_cell_length_c                   12.2818(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.966(2)
_cell_angle_gamma                90
_cell_volume                     3952.53(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11083
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      64.7410
_cell_measurement_theta_min      4.4730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.399
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16424
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        65.213
_diffrn_reflns_theta_max         65.213
_diffrn_reflns_theta_min         4.469
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3092
_reflns_number_total             3379
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     2358
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+1.6755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C25 \\sim C29-C24 \\sim C31-C30 \\sim C32-C23 \\sim C33-C12 \\sim C13-C22
\\sim C17-C15 \\sim C21-C26
 \\sim C20-C27 \\sim C34-C36 \\sim C14-C37 \\sim C40-C16 \\sim C18-C41 \\sim
C39-C38
 with sigma of 0.02
 C24-C25 \\sim C23-C24 \\sim C22-C26 \\sim C22-C23 \\sim C25-C26 \\sim C28-C27
\\sim C30-C29 \\sim C31-C35
 \\sim C32-C31 \\sim C33-C34 \\sim C33-C32 \\sim C12-C14 \\sim C13-C15 \\sim
C13-C12 \\sim C17-C18 \\sim C21-
 C17 \\sim C20-C19 \\sim C20-C21 \\sim C34-C35 \\sim C36-C37 \\sim C16-C15
\\sim C16-C14 \\sim C40-C41 ~
 C19-C18 \\sim C38-C37 \\sim C39-C40
 with sigma of 0.02
 C23-C25 \\sim C33-C35 \\sim C13-C16 \\sim C21-C18 \\sim C23-C26 \\sim C22-C25
\\sim C31-C33 \\sim C32-C35
 \\sim C12-C16 \\sim C13-C14 \\sim C21-C19 \\sim C20-C18 \\sim C41-C39 \\sim
C24-C22 \\sim C24-C26 \\sim C31-
 C34 \\sim C32-C34 \\sim C12-C15 \\sim C15-C14 \\sim C17-C19 \\sim C17-C20
\\sim C36-C38
 with sigma of 0.04
 C24-C32 \\sim C24-C28 \\sim C23-C13 \\sim C23-C33 \\sim C22-C15 \\sim C26-C17
\\sim C25-C27 \\sim C25-C21
 \\sim C29-C31 \\sim C30-C35 \\sim C33-C13 \\sim C12-C34 \\sim C15-C40 \\sim
C17-C41 \\sim C21-C27 \\sim C36-
 C14 \\sim C37-C16 \\sim C37-C39 \\sim C16-C39 \\sim C24-C30 \\sim C23-C31
\\sim C23-C29 \\sim C22-C21 ~
 C26-C13 \\sim C25-C29 \\sim C30-C32 \\sim C33-C36 \\sim C33-C14 \\sim C12-C37
\\sim C13-C17 \\sim C15-C18
 \\sim C15-C21 \\sim C17-C16 \\sim C27-C19 \\sim C35-C36 \\sim C34-C37 \\sim
C16-C41 \\sim C40-C18 \\sim C22-
 C32 \\sim C22-C12 \\sim C26-C20 \\sim C26-C28 \\sim C28-C20 \\sim C32-C12
\\sim C14-C40 \\sim C14-C38 ~
 C40-C38 \\sim C41-C19
 with sigma of 0.04
3. Restrained planarity
 C24, C25, C28, C29
 with sigma of 0.1
 C22, C23, C24, C25
 with sigma of 0.1
 C23, C24, C31, C32
 with sigma of 0.1
 C23, C30, C31, C32
 with sigma of 0.1
 C21, C25, C26, C28
 with sigma of 0.1
 C31, C33, C34, C35
 with sigma of 0.1
 C31, C32, C34, C35
 with sigma of 0.1
 C12, C13, C14, C16
 with sigma of 0.1
 C12, C13, C14, C15
 with sigma of 0.1
 C17, C18, C20, C21
 with sigma of 0.1
 C17, C18, C19, C21
 with sigma of 0.1
 C14, C37, C38, C39
 with sigma of 0.1
 C16, C38, C39, C40
 with sigma of 0.1
4. Rigid bond restraints
 C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
6. Rigid body (RIGU) restrains
 C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26,
 C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: H11a(0.5) H11b(0.5) H11c(0.5) C12(0.5) C13(0.5) C14(0.5) C15(0.5)
 C16(0.5) C17(0.5) C18(0.5) C19(0.5) C20(0.5) C21(0.5) C22(0.5) C23(0.5)
 C24(0.5) C25(0.5) C26(0.5) C27(0.5) C28(0.5) C29(0.5) C30(0.5) C31(0.5)
 C32(0.5) C33(0.5) C34(0.5) C35(0.5) C36(0.5) C37(0.5) C38(0.5) C39(0.5)
 C40(0.5) C41(0.5)
8.a Riding coordinates:
 C11(H11a,H11b,H11c)
8.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C9(H9)
8.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C8(H8a,H8b,H8c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.71500(5) 0.500000 0.95345(4) 0.06390(15) Uani 1 2 d S T P . .
Cu2 Cu 0.57103(3) 0.32212(2) 0.88448(3) 0.07210(14) Uani 1 1 d . . . . .
Cu3 Cu 0.19646(3) 0.21388(2) 0.66953(3) 0.07606(14) Uani 1 1 d . . . . .
N1 N 0.71683(17) 0.43982(6) 0.95425(13) 0.0590(4) Uani 1 1 d . . . . .
N2 N 0.66460(18) 0.37103(6) 0.92422(15) 0.0658(4) Uani 1 1 d . . . . .
N3 N 0.47659(19) 0.27375(6) 0.84268(15) 0.0671(5) Uani 1 1 d . . . . .
N4 N 0.33260(19) 0.23161(7) 0.75932(16) 0.0700(5) Uani 1 1 d . . . . .
N5 N 0.07304(17) 0.19652(6) 0.56766(15) 0.0664(4) Uani 1 1 d . . . . .
C1 C 0.8084(2) 0.41425(8) 1.00384(17) 0.0664(5) Uani 1 1 d . . . . .
H1 H 0.880365 0.424058 1.043156 0.080 Uiso 1 1 calc R . . . .
C2 C 0.7768(2) 0.37254(8) 0.98610(19) 0.0725(6) Uani 1 1 d . . . . .
H2 H 0.823115 0.348595 1.011450 0.087 Uiso 1 1 calc R . . . .
C3 C 0.6327(2) 0.41249(7) 0.90658(16) 0.0583(5) Uani 1 1 d . . . . .
C4 C 0.5175(2) 0.42615(9) 0.8399(2) 0.0733(6) Uani 1 1 d . . . . .
H4A H 0.500402 0.456304 0.852798 0.110 Uiso 1 1 calc GR . . . .
H4B H 0.445069 0.409130 0.859991 0.110 Uiso 1 1 calc GR . . . .
H4C H 0.532922 0.421805 0.764081 0.110 Uiso 1 1 calc GR . . . .
C5 C 0.5101(3) 0.23143(8) 0.8615(2) 0.0744(6) Uani 1 1 d . . . . .
H5 H 0.581299 0.221999 0.902298 0.089 Uiso 1 1 calc R . . . .
C6 C 0.4225(3) 0.20572(8) 0.8109(2) 0.0772(6) Uani 1 1 d . . . . .
H6 H 0.422974 0.175527 0.810963 0.093 Uiso 1 1 calc R . . . .
C7 C 0.3693(2) 0.27234(8) 0.77993(18) 0.0654(5) Uani 1 1 d . . . . .
C8 C 0.3023(3) 0.31139(9) 0.7359(2) 0.0835(7) Uani 1 1 d . . . . .
H8A H 0.322406 0.335902 0.781646 0.125 Uiso 1 1 calc GR . . . .
H8B H 0.211559 0.306477 0.734191 0.125 Uiso 1 1 calc GR . . . .
H8C H 0.329616 0.317057 0.663448 0.125 Uiso 1 1 calc GR . . . .
C9 C 0.0438(2) 0.15418(7) 0.5412(2) 0.0709(6) Uani 1 1 d . . . . .
H9 H 0.078931 0.129664 0.574770 0.085 Uiso 1 1 calc R . . . .
C10 C 0.000000 0.22054(10) 0.500000 0.0640(7) Uani 1 2 d S T P . .
C11 C 0.000000 0.26921(12) 0.500000 0.0906(11) Uani 1 2 d S TU P . .
H11A H 0.085650 0.279582 0.517050 0.136 Uiso 0.5 1 d R . . . .
H11B H -0.061530 0.281242 0.537320 0.136 Uiso 0.5 1 d R . . . .
H11C H -0.013170 0.277972 0.418190 0.136 Uiso 0.5 1 d R . . . .
C12 C 0.1829(7) 0.4377(2) 0.6892(6) 0.0801(16) Uani 0.5 1 d D U . A -1
C13 C 0.0565(8) 0.4205(4) 0.7036(13) 0.076(3) Uani 0.5 1 d D U . A -1
C14 C 0.2320(13) 0.4221(4) 0.5860(8) 0.084(3) Uani 0.5 1 d D U . A -1
C15 C 0.0259(10) 0.3936(6) 0.6084(11) 0.078(3) Uani 0.5 1 d D U . A -1
C16 C 0.1344(12) 0.3942(5) 0.5363(9) 0.077(3) Uani 0.5 1 d D U . A -1
C17 C -0.0978(12) 0.3947(4) 0.5687(10) 0.092(3) Uani 0.5 1 d D U . A -1
C18 C -0.1216(14) 0.3960(5) 0.4520(11) 0.099(4) Uani 0.5 1 d D U . A -1
C19 C -0.2346(13) 0.4222(4) 0.4324(10) 0.097(3) Uani 0.5 1 d D U . A -1
C20 C -0.2796(8) 0.4396(3) 0.5351(8) 0.105(2) Uani 0.5 1 d D U . A -1
C21 C -0.1942(11) 0.4207(4) 0.6200(9) 0.091(3) Uani 0.5 1 d D U . A -1
C22 C -0.0322(7) 0.4458(3) 0.7524(7) 0.0798(19) Uani 0.5 1 d D U . A -1
C23 C 0.0041(7) 0.48974(19) 0.7857(3) 0.0903(19) Uani 0.5 1 d D U . A -1
C24 C -0.1054(7) 0.51771(18) 0.7644(4) 0.0998(18) Uani 0.5 1 d D U . A -1
C25 C -0.2096(6) 0.4916(3) 0.7160(4) 0.096(2) Uani 0.5 1 d D U . A -1
C26 C -0.1623(6) 0.4469(2) 0.7073(6) 0.0861(19) Uani 0.5 1 d D U . A -1
C27 C -0.3254(5) 0.4798(2) 0.5432(7) 0.1003(19) Uani 0.5 1 d D U . A -1
C28 C -0.2902(5) 0.5070(4) 0.6353(6) 0.109(3) Uani 0.5 1 d D U . A -1
C29 C -0.0891(10) 0.5595(3) 0.7285(7) 0.092(3) Uani 0.5 1 d D U . A -1
C30 C 0.0371(11) 0.5760(4) 0.7117(14) 0.099(3) Uani 0.5 1 d D U . A -1
C31 C 0.1402(8) 0.5501(2) 0.7314(5) 0.099(2) Uani 0.5 1 d D U . A -1
C32 C 0.1241(6) 0.5062(3) 0.7699(4) 0.0966(18) Uani 0.5 1 d D U . A -1
C33 C 0.2163(6) 0.47901(19) 0.7199(5) 0.0909(15) Uani 0.5 1 d D U . A -1
C34 C 0.2942(5) 0.5065(3) 0.6486(6) 0.100(2) Uani 0.5 1 d D U . A -1
C35 C 0.2446(7) 0.5506(2) 0.6586(6) 0.100(2) Uani 0.5 1 d D U . A -1
C36 C 0.3327(5) 0.4918(3) 0.5529(6) 0.110(2) Uani 0.5 1 d D U . A -1
C37 C 0.3020(7) 0.4487(3) 0.5208(6) 0.100(2) Uani 0.5 1 d D U . A -1
C38 C 0.2747(8) 0.4498(3) 0.4024(7) 0.105(2) Uani 0.5 1 d D U . A -1
C39 C 0.1801(12) 0.4242(4) 0.3569(9) 0.094(3) Uani 0.5 1 d D U . A -1
C40 C 0.1110(12) 0.3958(5) 0.4255(9) 0.083(3) Uani 0.5 1 d D U . A -1
C41 C -0.0216(13) 0.3960(6) 0.3832(11) 0.093(4) Uani 0.5 1 d D U . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.8538(18) . ?
Cu1 N1 1.8539(18) 6_565 ?
Cu2 N2 1.8525(19) . ?
Cu2 N3 1.8503(19) . ?
Cu3 N4 1.852(2) . ?
Cu3 N5 1.8453(19) . ?
N1 C1 1.367(3) . ?
N1 C3 1.338(3) . ?
N2 C2 1.376(3) . ?
N2 C3 1.336(3) . ?
N3 C5 1.368(3) . ?
N3 C7 1.340(3) . ?
N4 C6 1.371(3) . ?
N4 C7 1.334(3) . ?
N5 C9 1.376(3) . ?
N5 C10 1.333(3) . ?
C1 C2 1.343(3) . ?
C3 C4 1.494(3) . ?
C5 C6 1.346(4) . ?
C7 C8 1.484(4) . ?
C9 C9 1.341(5) 2_556 ?
C10 C11 1.499(5) . ?
C12 C13 1.441(10) . ?
C12 C14 1.465(11) . ?
C12 C33 1.368(9) . ?
C13 C15 1.460(12) . ?
C13 C22 1.365(9) . ?
C14 C16 1.453(10) . ?
C14 C37 1.374(10) . ?
C15 C16 1.464(10) . ?
C15 C17 1.367(11) . ?
C16 C40 1.374(10) . ?
C17 C18 1.446(11) . ?
C17 C21 1.448(10) . ?
C18 C19 1.445(11) . ?
C18 C41 1.366(11) . ?
C19 C20 1.462(11) . ?
C20 C21 1.469(10) . ?
C20 C27 1.332(10) . ?
C21 C26 1.373(10) . ?
C22 C23 1.459(9) . ?
C22 C26 1.452(8) . ?
C23 C24 1.449(7) . ?
C23 C32 1.374(8) . ?
C24 C25 1.464(8) . ?
C24 C29 1.374(9) . ?
C25 C26 1.468(9) . ?
C25 C28 1.364(8) . ?
C27 C28 1.447(10) . ?
C29 C30 1.435(11) . ?
C30 C31 1.357(11) . ?
C31 C32 1.443(10) . ?
C31 C35 1.434(9) . ?
C32 C33 1.431(8) . ?
C33 C34 1.481(8) . ?
C34 C35 1.463(11) . ?
C34 C36 1.334(8) . ?
C36 C37 1.418(11) . ?
C37 C38 1.473(9) . ?
C38 C39 1.368(11) . ?
C39 C40 1.429(10) . ?
C40 C41 1.463(11) . ?

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 N1 178.69(12) . 6_565 ?
N3 Cu2 N2 179.04(8) . . ?
N5 Cu3 N4 173.72(9) . . ?
C1 N1 Cu1 125.85(16) . . ?
C3 N1 Cu1 128.36(15) . . ?
C3 N1 C1 105.78(19) . . ?
C2 N2 Cu2 127.24(16) . . ?
C3 N2 Cu2 127.46(16) . . ?
C3 N2 C2 105.10(18) . . ?
C5 N3 Cu2 126.16(17) . . ?
C7 N3 Cu2 127.89(16) . . ?
C7 N3 C5 105.7(2) . . ?
C6 N4 Cu3 127.17(17) . . ?
C7 N4 Cu3 126.88(17) . . ?
C7 N4 C6 105.8(2) . . ?
C9 N5 Cu3 125.41(17) . . ?
C10 N5 Cu3 129.32(17) . . ?
C10 N5 C9 105.1(2) . . ?
C2 C1 N1 108.3(2) . . ?
C1 C2 N2 108.8(2) . . ?
N1 C3 C4 124.6(2) . . ?
N2 C3 N1 111.98(19) . . ?
N2 C3 C4 123.4(2) . . ?
C6 C5 N3 108.5(2) . . ?
C5 C6 N4 108.4(2) . . ?
N3 C7 C8 123.9(2) . . ?
N4 C7 N3 111.7(2) . . ?
N4 C7 C8 124.4(2) . . ?
C9 C9 N5 108.58(13) 2_556 . ?
N5 C10 N5 112.6(3) . 2_556 ?
N5 C10 C11 123.72(14) . . ?
N5 C10 C11 123.72(14) 2_556 . ?
C13 C12 C14 109.6(8) . . ?
C33 C12 C13 122.3(7) . . ?
C33 C12 C14 116.7(7) . . ?
C12 C13 C15 106.7(9) . . ?
C22 C13 C12 118.9(8) . . ?
C22 C13 C15 122.9(9) . . ?
C16 C14 C12 107.2(8) . . ?
C37 C14 C12 121.2(9) . . ?
C37 C14 C16 119.2(9) . . ?
C13 C15 C16 108.9(9) . . ?
C17 C15 C13 116.7(10) . . ?
C17 C15 C16 121.8(9) . . ?
C14 C16 C15 107.5(9) . . ?
C40 C16 C14 119.6(9) . . ?
C40 C16 C15 118.9(9) . . ?
C15 C17 C18 118.9(9) . . ?
C15 C17 C21 121.5(10) . . ?
C18 C17 C21 108.6(8) . . ?
C19 C18 C17 106.9(9) . . ?
C41 C18 C17 120.3(9) . . ?
C41 C18 C19 122.4(11) . . ?
C18 C19 C20 110.2(10) . . ?
C19 C20 C21 105.2(8) . . ?
C27 C20 C19 122.0(9) . . ?
C27 C20 C21 121.7(9) . . ?
C17 C21 C20 108.9(8) . . ?
C26 C21 C17 120.7(9) . . ?
C26 C21 C20 116.6(9) . . ?
C13 C22 C23 118.6(8) . . ?
C13 C22 C26 119.1(8) . . ?
C26 C22 C23 108.5(6) . . ?
C24 C23 C22 107.7(5) . . ?
C32 C23 C22 122.2(6) . . ?
C32 C23 C24 118.4(6) . . ?
C23 C24 C25 108.6(5) . . ?
C29 C24 C23 120.6(7) . . ?
C29 C24 C25 118.9(7) . . ?
C24 C25 C26 107.3(5) . . ?
C28 C25 C24 122.4(7) . . ?
C28 C25 C26 118.4(7) . . ?
C21 C26 C22 118.9(7) . . ?
C21 C26 C25 122.3(7) . . ?
C22 C26 C25 107.9(6) . . ?
C20 C27 C28 121.0(8) . . ?
C25 C28 C27 120.0(9) . . ?
C24 C29 C30 120.2(9) . . ?
C31 C30 C29 119.6(10) . . ?
C30 C31 C32 120.6(8) . . ?
C30 C31 C35 119.9(8) . . ?
C35 C31 C32 108.4(6) . . ?
C23 C32 C31 120.6(6) . . ?
C23 C32 C33 118.4(7) . . ?
C33 C32 C31 108.7(6) . . ?
C12 C33 C32 119.6(7) . . ?
C12 C33 C34 120.5(7) . . ?
C32 C33 C34 108.1(6) . . ?
C35 C34 C33 106.1(6) . . ?
C36 C34 C33 121.1(8) . . ?
C36 C34 C35 120.5(8) . . ?
C31 C35 C34 108.7(6) . . ?
C34 C36 C37 119.3(8) . . ?
C14 C37 C36 121.1(8) . . ?
C14 C37 C38 119.9(8) . . ?
C36 C37 C38 106.8(7) . . ?
C39 C38 C37 120.2(8) . . ?
C38 C39 C40 119.0(9) . . ?
C16 C40 C39 121.9(10) . . ?
C16 C40 C41 119.1(8) . . ?
C39 C40 C41 106.3(10) . . ?
C18 C41 C40 121.0(9) . . ?

####################################################################### 
# 
# 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_C70-Saturn-100K
_database_code_depnum_ccdc_archive 'CCDC 1943399'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2019-07-26 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H50 Cu10 N20, C70'
_chemical_formula_sum            'C110 H50 Cu10 N20'
_chemical_formula_weight         2287.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

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

_cell_length_a                   16.2846(2)
_cell_length_b                   16.37440(10)
_cell_length_c                   16.56410(10)
_cell_angle_alpha                98.0350(10)
_cell_angle_beta                 98.5660(10)
_cell_angle_gamma                108.3060(10)
_cell_volume                     4063.82(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    51443
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.9940
_cell_measurement_theta_min      2.7570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66609
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        65.342
_diffrn_reflns_theta_max         65.342
_diffrn_reflns_theta_min         2.753
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13223
_reflns_number_total             13601
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1271
_refine_ls_number_reflns         13601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+4.3387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C14(H14),
 C17(H17), C18(H18), C21(H21), C22(H22), C25(H25), C26(H26), C29(H29), C30(H30),
  C33(H33), C34(H34), C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.68232(15) 0.44807(15) 0.91546(14) 0.0222(5) Uani 1 1 d . . . . .
H1 H 0.663821 0.463474 0.964025 0.027 Uiso 1 1 calc R . . . .
C2 C 0.76713(15) 0.46093(15) 0.90848(14) 0.0229(5) Uani 1 1 d . . . . .
H2 H 0.816551 0.486387 0.951520 0.027 Uiso 1 1 calc R . . . .
C3 C 0.68270(14) 0.39956(14) 0.78702(14) 0.0206(5) Uani 1 1 d . . . . .
C4 C 0.65314(16) 0.36372(16) 0.69597(14) 0.0263(5) Uani 1 1 d . . . . .
H4A H 0.593400 0.323700 0.684472 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.690888 0.333327 0.677774 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.656056 0.410971 0.666856 0.040 Uiso 1 1 calc GR . . . .
C5 C 1.04521(15) 0.42511(15) 0.77558(14) 0.0238(5) Uani 1 1 d . . . . .
H5 H 1.065885 0.434438 0.832724 0.029 Uiso 1 1 calc R . . . .
C6 C 1.09347(14) 0.41975(14) 0.71625(14) 0.0223(5) Uani 1 1 d . . . . .
H6 H 1.152716 0.424605 0.725799 0.027 Uiso 1 1 calc R . . . .
C7 C 0.96059(14) 0.40285(14) 0.65513(14) 0.0207(5) Uani 1 1 d . . . . .
C8 C 0.88059(15) 0.38656(16) 0.58919(15) 0.0267(5) Uani 1 1 d . . . . .
H8A H 0.841689 0.327145 0.582412 0.040 Uiso 1 1 calc GR . . . .
H8B H 0.898250 0.395947 0.537501 0.040 Uiso 1 1 calc GR . . . .
H8C H 0.850500 0.426133 0.605326 0.040 Uiso 1 1 calc GR . . . .
C9 C 1.18522(15) 0.41519(15) 0.41645(14) 0.0234(5) Uani 1 1 d . . . . .
H9 H 1.236196 0.426708 0.456359 0.028 Uiso 1 1 calc R . . . .
C10 C 1.18160(14) 0.41519(15) 0.33408(14) 0.0222(5) Uani 1 1 d . . . . .
H10 H 1.229720 0.427131 0.308108 0.027 Uiso 1 1 calc R . . . .
C11 C 1.04825(14) 0.38327(14) 0.35606(14) 0.0214(5) Uani 1 1 d . . . . .
C12 C 0.95090(15) 0.36227(16) 0.34175(16) 0.0285(5) Uani 1 1 d . . . . .
H12A H 0.936872 0.412841 0.330536 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.930127 0.345952 0.390458 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.922844 0.314455 0.295006 0.043 Uiso 1 1 calc GR . . . .
C13 C 1.08082(15) 0.32777(15) 0.01292(15) 0.0251(5) Uani 1 1 d . . . . .
H13 H 1.139890 0.333442 0.028880 0.030 Uiso 1 1 calc R . . . .
C14 C 1.03175(15) 0.29882(15) -0.06551(15) 0.0241(5) Uani 1 1 d . . . . .
H14 H 1.051407 0.281036 -0.112593 0.029 Uiso 1 1 calc R . . . .
C15 C 0.94839(15) 0.32941(14) 0.01632(14) 0.0218(5) Uani 1 1 d . . . . .
C16 C 0.87011(16) 0.33746(16) 0.04836(15) 0.0285(5) Uani 1 1 d . . . . .
H16A H 0.825880 0.337325 0.002952 0.043 Uiso 1 1 calc GR . . . .
H16B H 0.887413 0.391371 0.088315 0.043 Uiso 1 1 calc GR . . . .
H16C H 0.846499 0.288877 0.074485 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.75620(15) 0.17103(15) -0.32419(14) 0.0241(5) Uani 1 1 d . . . . .
H17 H 0.806520 0.175173 -0.345895 0.029 Uiso 1 1 calc R . . . .
C18 C 0.67170(15) 0.13708(14) -0.36810(14) 0.0222(5) Uani 1 1 d . . . . .
H18 H 0.654253 0.113924 -0.424977 0.027 Uiso 1 1 calc R . . . .
C19 C 0.66936(15) 0.18004(14) -0.23901(14) 0.0211(5) Uani 1 1 d . . . . .
C20 C 0.63761(16) 0.19742(16) -0.16018(15) 0.0264(5) Uani 1 1 d . . . . .
H20A H 0.576911 0.193564 -0.173478 0.040 Uiso 1 1 calc GR . . . .
H20B H 0.672852 0.255132 -0.129213 0.040 Uiso 1 1 calc GR . . . .
H20C H 0.642715 0.154712 -0.127326 0.040 Uiso 1 1 calc GR . . . .
C21 C 0.31562(15) 0.04195(14) -0.44490(15) 0.0239(5) Uani 1 1 d . . . . .
H21 H 0.333770 0.030864 -0.494681 0.029 Uiso 1 1 calc R . . . .
C22 C 0.23146(15) 0.03083(15) -0.43676(14) 0.0245(5) Uani 1 1 d . . . . .
H22 H 0.182184 0.011164 -0.480123 0.029 Uiso 1 1 calc R . . . .
C23 C 0.31571(14) 0.07772(14) -0.31377(14) 0.0214(5) Uani 1 1 d . . . . .
C24 C 0.34557(16) 0.10588(16) -0.22176(15) 0.0283(5) Uani 1 1 d . . . . .
H24A H 0.321202 0.149325 -0.202014 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.408918 0.130355 -0.207843 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.325854 0.056111 -0.196065 0.043 Uiso 1 1 calc GR . . . .
C25 C -0.04303(15) 0.05785(15) -0.29798(14) 0.0241(5) Uani 1 1 d . . . . .
H25 H -0.063763 0.045879 -0.355302 0.029 Uiso 1 1 calc R . . . .
C26 C -0.09121(15) 0.06646(15) -0.23911(14) 0.0241(5) Uani 1 1 d . . . . .
H26 H -0.150540 0.061259 -0.249208 0.029 Uiso 1 1 calc R . . . .
C27 C 0.04201(15) 0.08569(14) -0.17641(14) 0.0224(5) Uani 1 1 d . . . . .
C28 C 0.12171(16) 0.10389(17) -0.10953(15) 0.0289(5) Uani 1 1 d . . . . .
H28A H 0.145283 0.057215 -0.117996 0.043 Uiso 1 1 calc GR . . . .
H28B H 0.105385 0.107818 -0.056143 0.043 Uiso 1 1 calc GR . . . .
H28C H 0.165614 0.158326 -0.111512 0.043 Uiso 1 1 calc GR . . . .
C29 C -0.18219(15) 0.10442(15) 0.05731(15) 0.0242(5) Uani 1 1 d . . . . .
H29 H -0.230850 0.097192 0.016120 0.029 Uiso 1 1 calc R . . . .
C30 C -0.18244(15) 0.10582(15) 0.13920(15) 0.0260(5) Uani 1 1 d . . . . .
H30 H -0.231383 0.099347 0.163619 0.031 Uiso 1 1 calc R . . . .
C31 C -0.04951(15) 0.12408(14) 0.12135(14) 0.0230(5) Uani 1 1 d . . . . .
C32 C 0.04702(16) 0.13819(18) 0.13822(17) 0.0342(6) Uani 1 1 d . . . . .
H32A H 0.079290 0.197851 0.165942 0.051 Uiso 1 1 calc GR . . . .
H32B H 0.065174 0.126545 0.086550 0.051 Uiso 1 1 calc GR . . . .
H32C H 0.058707 0.099253 0.173041 0.051 Uiso 1 1 calc GR . . . .
C33 C -0.08442(15) 0.17036(15) 0.46495(15) 0.0250(5) Uani 1 1 d . . . . .
H33 H -0.143698 0.164449 0.450341 0.030 Uiso 1 1 calc R . . . .
C34 C -0.03550(15) 0.19284(15) 0.54357(15) 0.0244(5) Uani 1 1 d . . . . .
H34 H -0.055603 0.204828 0.592039 0.029 Uiso 1 1 calc R . . . .
C35 C 0.04861(15) 0.17391(14) 0.45778(14) 0.0229(5) Uani 1 1 d . . . . .
C36 C 0.12834(16) 0.17374(17) 0.42407(16) 0.0304(5) Uani 1 1 d . . . . .
H36A H 0.155471 0.229759 0.410369 0.046 Uiso 1 1 calc GR . . . .
H36B H 0.111410 0.128640 0.374914 0.046 Uiso 1 1 calc GR . . . .
H36C H 0.169565 0.162717 0.465200 0.046 Uiso 1 1 calc GR . . . .
C37 C 0.24072(15) 0.30649(15) 0.80003(14) 0.0237(5) Uani 1 1 d . . . . .
H37 H 0.190713 0.303195 0.822011 0.028 Uiso 1 1 calc R . . . .
C38 C 0.32527(15) 0.33779(14) 0.84371(14) 0.0217(5) Uani 1 1 d . . . . .
H38 H 0.343071 0.359798 0.900777 0.026 Uiso 1 1 calc R . . . .
C39 C 0.32678(14) 0.29681(14) 0.71380(14) 0.0208(5) Uani 1 1 d . . . . .
C40 C 0.35772(16) 0.28017(15) 0.63490(15) 0.0263(5) Uani 1 1 d . . . . .
H40A H 0.351450 0.322625 0.602145 0.039 Uiso 1 1 calc GR . . . .
H40B H 0.322937 0.222258 0.604105 0.039 Uiso 1 1 calc GR . . . .
H40C H 0.418711 0.284907 0.647611 0.039 Uiso 1 1 calc GR . . . .
Cu1 Cu 0.86594(2) 0.42313(2) 0.78462(2) 0.02180(8) Uani 1 1 d . . . . .
Cu2 Cu 1.06977(2) 0.39635(2) 0.53496(2) 0.02176(8) Uani 1 1 d . . . . .
Cu3 Cu 1.05870(2) 0.37750(2) 0.18088(2) 0.02299(8) Uani 1 1 d . . . . .
Cu4 Cu 0.85180(2) 0.25384(2) -0.15377(2) 0.02353(8) Uani 1 1 d . . . . .
Cu5 Cu 0.49278(2) 0.10664(2) -0.34067(2) 0.02258(8) Uani 1 1 d . . . . .
Cu6 Cu 0.13516(2) 0.06003(2) -0.30722(2) 0.02308(8) Uani 1 1 d . . . . .
Cu7 Cu -0.06620(2) 0.10436(2) -0.05794(2) 0.02440(8) Uani 1 1 d . . . . .
Cu8 Cu -0.06348(2) 0.13185(2) 0.29483(2) 0.02503(8) Uani 1 1 d . . . . .
Cu9 Cu 0.14462(2) 0.23321(2) 0.62899(2) 0.02387(8) Uani 1 1 d . . . . .
Cu10 Cu 0.50435(2) 0.36978(2) 0.81426(2) 0.02184(8) Uani 1 1 d . . . . .
N1 N 0.62799(12) 0.40825(12) 0.83837(12) 0.0210(4) Uani 1 1 d . . . . .
N2 N 0.76789(12) 0.42994(12) 0.82686(11) 0.0210(4) Uani 1 1 d . . . . .
N3 N 0.96025(12) 0.41438(12) 0.73694(12) 0.0220(4) Uani 1 1 d . . . . .
N4 N 1.03961(12) 0.40586(12) 0.63918(12) 0.0208(4) Uani 1 1 d . . . . .
N5 N 1.10044(12) 0.39519(12) 0.43110(12) 0.0213(4) Uani 1 1 d . . . . .
N6 N 1.09456(12) 0.39452(12) 0.29534(12) 0.0212(4) Uani 1 1 d . . . . .
N7 N 1.02792(12) 0.34749(12) 0.06534(12) 0.0235(4) Uani 1 1 d . . . . .
N8 N 0.94743(12) 0.30012(12) -0.06395(12) 0.0225(4) Uani 1 1 d . . . . .
N9 N 0.75487(12) 0.19848(12) -0.24155(12) 0.0226(4) Uani 1 1 d . . . . .
N10 N 0.61581(12) 0.14275(12) -0.31386(11) 0.0209(4) Uani 1 1 d . . . . .
N11 N 0.36999(12) 0.07260(12) -0.36664(12) 0.0221(4) Uani 1 1 d . . . . .
N12 N 0.23096(12) 0.05351(12) -0.35339(12) 0.0227(4) Uani 1 1 d . . . . .
N13 N 0.04216(12) 0.06989(12) -0.25820(12) 0.0226(4) Uani 1 1 d . . . . .
N14 N -0.03689(12) 0.08428(12) -0.16163(12) 0.0226(4) Uani 1 1 d . . . . .
N15 N -0.09773(12) 0.11549(12) 0.04522(12) 0.0230(4) Uani 1 1 d . . . . .
N16 N -0.09811(12) 0.11845(12) 0.18026(12) 0.0228(4) Uani 1 1 d . . . . .
N17 N -0.03112(12) 0.15773(12) 0.41016(12) 0.0237(4) Uani 1 1 d . . . . .
N18 N 0.04919(12) 0.19493(12) 0.53953(12) 0.0237(4) Uani 1 1 d . . . . .
N19 N 0.24160(12) 0.28029(12) 0.71714(12) 0.0223(4) Uani 1 1 d . . . . .
N20 N 0.38079(12) 0.33149(12) 0.78904(12) 0.0202(4) Uani 1 1 d . . . . .
C41 C 0.47734(15) 0.46718(13) 0.24446(15) 0.0218(5) Uani 1 1 d . . . . .
C42 C 0.65065(15) 0.46307(14) 0.22931(15) 0.0244(5) Uani 1 1 d . . . . .
C43 C 0.70405(14) 0.40578(15) 0.22465(16) 0.0255(5) Uani 1 1 d . . . . .
C44 C 0.70133(15) 0.22840(16) 0.22425(16) 0.0273(5) Uani 1 1 d . . . . .
C45 C 0.64511(16) 0.13967(16) 0.22827(16) 0.0277(5) Uani 1 1 d . . . . .
C46 C 0.46997(16) 0.03487(14) 0.24213(16) 0.0267(5) Uani 1 1 d . . . . .
C47 C 0.38169(16) 0.03684(14) 0.24952(16) 0.0277(5) Uani 1 1 d . . . . .
C48 C 0.27623(14) 0.14963(15) 0.25932(16) 0.0257(5) Uani 1 1 d . . . . .
C49 C 0.27797(14) 0.24009(15) 0.25987(16) 0.0245(5) Uani 1 1 d . . . . .
C50 C 0.38830(14) 0.41448(14) 0.25137(15) 0.0221(5) Uani 1 1 d . . . . .
C51 C 0.33035(14) 0.35648(15) 0.17951(15) 0.0233(5) Uani 1 1 d . . . . .
C52 C 0.27590(14) 0.27015(15) 0.18354(15) 0.0250(5) Uani 1 1 d . . . . .
C53 C 0.26663(15) 0.21264(16) 0.10565(15) 0.0281(5) Uani 1 1 d . . . . .
C54 C 0.31462(16) 0.26315(16) 0.05244(15) 0.0292(5) Uani 1 1 d . . . . .
C55 C 0.35479(16) 0.35239(16) 0.09894(15) 0.0268(5) Uani 1 1 d . . . . .
C56 C 0.50068(15) 0.45765(14) 0.16538(15) 0.0231(5) Uani 1 1 d . . . . .
C57 C 0.43829(16) 0.40245(15) 0.09218(15) 0.0256(5) Uani 1 1 d . . . . .
C58 C 0.48575(17) 0.36565(16) 0.03867(14) 0.0283(5) Uani 1 1 d . . . . .
C59 C 0.57729(16) 0.39786(15) 0.08073(15) 0.0265(5) Uani 1 1 d . . . . .
C60 C 0.58654(15) 0.45529(14) 0.15836(15) 0.0239(5) Uani 1 1 d . . . . .
C61 C 0.68955(15) 0.34626(16) 0.14922(16) 0.0261(5) Uani 1 1 d . . . . .
C62 C 0.62779(16) 0.34432(16) 0.07602(15) 0.0283(5) Uani 1 1 d . . . . .
C63 C 0.58917(17) 0.25575(17) 0.02944(15) 0.0301(5) Uani 1 1 d . . . . .
C64 C 0.62609(17) 0.20236(16) 0.07539(15) 0.0293(5) Uani 1 1 d . . . . .
C65 C 0.68810(15) 0.25820(16) 0.14873(16) 0.0274(5) Uani 1 1 d . . . . .
C66 C 0.58116(16) 0.08837(15) 0.15691(16) 0.0276(5) Uani 1 1 d . . . . .
C67 C 0.57315(17) 0.11881(16) 0.07926(15) 0.0305(5) Uani 1 1 d . . . . .
C68 C 0.48138(18) 0.08519(16) 0.03759(15) 0.0319(6) Uani 1 1 d . . . . .
C69 C 0.43299(17) 0.03513(15) 0.09095(16) 0.0305(5) Uani 1 1 d . . . . .
C70 C 0.49434(16) 0.03678(15) 0.16395(16) 0.0286(5) Uani 1 1 d . . . . .
C71 C 0.34975(16) 0.03709(15) 0.09781(16) 0.0309(6) Uani 1 1 d . . . . .
C72 C 0.31201(16) 0.09025(16) 0.05188(16) 0.0320(6) Uani 1 1 d . . . . .
C73 C 0.26500(15) 0.12750(16) 0.10535(16) 0.0303(5) Uani 1 1 d . . . . .
C74 C 0.27285(15) 0.09690(15) 0.18287(16) 0.0275(5) Uani 1 1 d . . . . .
C75 C 0.32499(15) 0.04091(14) 0.17808(16) 0.0279(5) Uani 1 1 d . . . . .
C76 C 0.50065(18) 0.22352(17) -0.01089(14) 0.0323(6) Uani 1 1 d . . . . .
C77 C 0.44765(18) 0.27974(17) -0.00622(14) 0.0313(6) Uani 1 1 d . . . . .
C78 C 0.36020(17) 0.22745(17) 0.00113(14) 0.0325(6) Uani 1 1 d . . . . .
C79 C 0.35851(18) 0.13858(17) 0.00080(15) 0.0334(6) Uani 1 1 d . . . . .
C80 C 0.44588(18) 0.13646(17) -0.00643(15) 0.0334(6) Uani 1 1 d . . . . .
C81 C 0.53976(16) 0.07119(15) 0.31287(16) 0.0278(5) Uani 1 1 d . . . . .
C82 C 0.52503(17) 0.10472(16) 0.39284(16) 0.0304(5) Uani 1 1 d . . . . .
C83 C 0.60310(17) 0.17748(17) 0.43613(16) 0.0319(6) Uani 1 1 d . . . . .
C84 C 0.66567(16) 0.18884(17) 0.38153(16) 0.0303(5) Uani 1 1 d . . . . .
C85 C 0.62645(16) 0.12286(16) 0.30594(16) 0.0288(5) Uani 1 1 d . . . . .
C86 C 0.71815(15) 0.27238(17) 0.37763(16) 0.0299(5) Uani 1 1 d . . . . .
C87 C 0.71066(15) 0.34838(17) 0.42810(15) 0.0306(5) Uani 1 1 d . . . . .
C88 C 0.72076(14) 0.41521(16) 0.37835(15) 0.0283(5) Uani 1 1 d . . . . .
C89 C 0.73502(14) 0.38109(16) 0.29852(16) 0.0275(5) Uani 1 1 d . . . . .
C90 C 0.73345(14) 0.29296(16) 0.29804(16) 0.0279(5) Uani 1 1 d . . . . .
C91 C 0.67012(15) 0.46925(15) 0.38276(15) 0.0273(5) Uani 1 1 d . . . . .
C92 C 0.60777(16) 0.45826(15) 0.43697(14) 0.0276(5) Uani 1 1 d . . . . .
C93 C 0.53072(16) 0.47229(14) 0.39415(14) 0.0252(5) Uani 1 1 d . . . . .
C94 C 0.54652(15) 0.49238(13) 0.31446(15) 0.0229(5) Uani 1 1 d . . . . .
C95 C 0.63256(15) 0.49071(14) 0.30725(15) 0.0238(5) Uani 1 1 d . . . . .
C96 C 0.44748(16) 0.42236(15) 0.40105(14) 0.0254(5) Uani 1 1 d . . . . .
C97 C 0.43683(16) 0.35564(16) 0.45108(14) 0.0271(5) Uani 1 1 d . . . . .
C98 C 0.35907(16) 0.28227(16) 0.40800(15) 0.0267(5) Uani 1 1 d . . . . .
C99 C 0.32191(14) 0.30427(15) 0.33273(15) 0.0242(5) Uani 1 1 d . . . . .
C100 C 0.37659(15) 0.39051(15) 0.32858(15) 0.0229(5) Uani 1 1 d . . . . .
C101 C 0.35747(16) 0.19738(16) 0.40762(15) 0.0275(5) Uani 1 1 d . . . . .
C102 C 0.43382(17) 0.18201(17) 0.45033(15) 0.0297(5) Uani 1 1 d . . . . .
C103 C 0.44191(17) 0.10710(16) 0.39988(16) 0.0291(5) Uani 1 1 d . . . . .
C104 C 0.37068(15) 0.07551(15) 0.32732(16) 0.0266(5) Uani 1 1 d . . . . .
C105 C 0.31850(15) 0.13120(15) 0.33213(16) 0.0271(5) Uani 1 1 d . . . . .
C106 C 0.59768(17) 0.39415(17) 0.48487(14) 0.0307(5) Uani 1 1 d . . . . .
C107 C 0.65065(17) 0.33743(17) 0.48012(15) 0.0319(6) Uani 1 1 d . . . . .
C108 C 0.59536(18) 0.24996(18) 0.48416(15) 0.0332(6) Uani 1 1 d . . . . .
C109 C 0.50866(18) 0.25265(18) 0.49164(14) 0.0309(5) Uani 1 1 d . . . . .
C110 C 0.51025(17) 0.34160(17) 0.49212(14) 0.0306(5) 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
C1 C2 1.355(3) . ?
C1 N1 1.381(3) . ?
C2 N2 1.379(3) . ?
C3 C4 1.487(3) . ?
C3 N1 1.345(3) . ?
C3 N2 1.345(3) . ?
C5 C6 1.357(3) . ?
C5 N3 1.381(3) . ?
C6 N4 1.382(3) . ?
C7 C8 1.496(3) . ?
C7 N3 1.343(3) . ?
C7 N4 1.339(3) . ?
C9 C10 1.357(3) . ?
C9 N5 1.382(3) . ?
C10 N6 1.379(3) . ?
C11 C12 1.487(3) . ?
C11 N5 1.348(3) . ?
C11 N6 1.343(3) . ?
C13 C14 1.353(3) . ?
C13 N7 1.385(3) . ?
C14 N8 1.384(3) . ?
C15 C16 1.487(3) . ?
C15 N7 1.343(3) . ?
C15 N8 1.345(3) . ?
C17 C18 1.356(3) . ?
C17 N9 1.385(3) . ?
C18 N10 1.385(3) . ?
C19 C20 1.498(3) . ?
C19 N9 1.338(3) . ?
C19 N10 1.342(3) . ?
C21 C22 1.354(3) . ?
C21 N11 1.383(3) . ?
C22 N12 1.381(3) . ?
C23 C24 1.488(3) . ?
C23 N11 1.346(3) . ?
C23 N12 1.344(3) . ?
C25 C26 1.358(3) . ?
C25 N13 1.385(3) . ?
C26 N14 1.382(3) . ?
C27 C28 1.496(3) . ?
C27 N13 1.344(3) . ?
C27 N14 1.337(3) . ?
C29 C30 1.354(3) . ?
C29 N15 1.378(3) . ?
C30 N16 1.377(3) . ?
C31 C32 1.492(3) . ?
C31 N15 1.346(3) . ?
C31 N16 1.340(3) . ?
C33 C34 1.356(3) . ?
C33 N17 1.384(3) . ?
C34 N18 1.381(3) . ?
C35 C36 1.488(3) . ?
C35 N17 1.341(3) . ?
C35 N18 1.348(3) . ?
C37 C38 1.356(3) . ?
C37 N19 1.384(3) . ?
C38 N20 1.387(3) . ?
C39 C40 1.490(3) . ?
C39 N19 1.339(3) . ?
C39 N20 1.346(3) . ?
Cu1 Cu3 3.0401(5) 2_766 ?
Cu1 Cu4 3.0395(5) 1_556 ?
Cu1 N2 1.8640(18) . ?
Cu1 N3 1.8630(19) . ?
Cu2 N4 1.8631(19) . ?
Cu2 N5 1.8607(19) . ?
Cu3 N6 1.8529(19) . ?
Cu3 N7 1.8580(19) . ?
Cu4 N8 1.8618(19) . ?
Cu4 N9 1.8645(19) . ?
Cu5 N10 1.8651(19) . ?
Cu5 N11 1.8629(19) . ?
Cu6 Cu8 3.0371(5) 2 ?
Cu6 N12 1.8620(19) . ?
Cu6 N13 1.8607(19) . ?
Cu7 N14 1.8629(19) . ?
Cu7 N15 1.8574(19) . ?
Cu8 N16 1.8587(19) . ?
Cu8 N17 1.8549(19) . ?
Cu9 N18 1.8564(19) . ?
Cu9 N19 1.8585(19) . ?
Cu10 N1 1.8718(18) . ?
Cu10 N20 1.8710(18) . ?
C41 C50 1.467(3) . ?
C41 C56 1.419(3) . ?
C41 C94 1.403(3) . ?
C42 C43 1.468(3) . ?
C42 C60 1.413(3) . ?
C42 C95 1.411(3) . ?
C43 C61 1.412(3) . ?
C43 C89 1.413(4) . ?
C44 C45 1.471(3) . ?
C44 C65 1.416(4) . ?
C44 C90 1.409(4) . ?
C45 C66 1.412(4) . ?
C45 C85 1.409(4) . ?
C46 C47 1.471(3) . ?
C46 C70 1.411(4) . ?
C46 C81 1.415(4) . ?
C47 C75 1.412(4) . ?
C47 C104 1.416(4) . ?
C48 C49 1.471(3) . ?
C48 C74 1.413(4) . ?
C48 C105 1.416(3) . ?
C49 C52 1.419(3) . ?
C49 C99 1.410(3) . ?
C50 C51 1.413(3) . ?
C50 C100 1.411(3) . ?
C51 C52 1.430(3) . ?
C51 C55 1.447(3) . ?
C52 C53 1.445(3) . ?
C53 C54 1.440(4) . ?
C53 C73 1.385(4) . ?
C54 C55 1.446(3) . ?
C54 C78 1.392(4) . ?
C55 C57 1.380(3) . ?
C56 C57 1.438(3) . ?
C56 C60 1.432(3) . ?
C57 C58 1.447(3) . ?
C58 C59 1.442(4) . ?
C58 C77 1.392(4) . ?
C59 C60 1.441(3) . ?
C59 C62 1.380(3) . ?
C61 C62 1.445(4) . ?
C61 C65 1.434(3) . ?
C62 C63 1.437(4) . ?
C63 C64 1.444(4) . ?
C63 C76 1.393(4) . ?
C64 C65 1.441(4) . ?
C64 C67 1.385(4) . ?
C66 C67 1.446(4) . ?
C66 C70 1.433(3) . ?
C67 C68 1.443(4) . ?
C68 C69 1.442(4) . ?
C68 C80 1.386(4) . ?
C69 C70 1.440(4) . ?
C69 C71 1.387(4) . ?
C71 C72 1.448(4) . ?
C71 C75 1.444(4) . ?
C72 C73 1.445(4) . ?
C72 C79 1.385(4) . ?
C73 C74 1.445(4) . ?
C74 C75 1.434(3) . ?
C76 C77 1.448(4) . ?
C76 C80 1.443(4) . ?
C77 C78 1.446(4) . ?
C78 C79 1.446(4) . ?
C79 C80 1.456(4) . ?
C81 C82 1.445(4) . ?
C81 C85 1.431(3) . ?
C82 C83 1.445(4) . ?
C82 C103 1.388(4) . ?
C83 C84 1.447(4) . ?
C83 C108 1.385(4) . ?
C84 C85 1.447(4) . ?
C84 C86 1.383(4) . ?
C86 C87 1.448(4) . ?
C86 C90 1.443(4) . ?
C87 C88 1.443(4) . ?
C87 C107 1.383(4) . ?
C88 C89 1.443(4) . ?
C88 C91 1.388(3) . ?
C89 C90 1.434(3) . ?
C91 C92 1.439(3) . ?
C91 C95 1.446(3) . ?
C92 C93 1.446(3) . ?
C92 C106 1.386(4) . ?
C93 C94 1.444(3) . ?
C93 C96 1.377(3) . ?
C94 C95 1.432(3) . ?
C96 C97 1.445(3) . ?
C96 C100 1.442(3) . ?
C97 C98 1.446(3) . ?
C97 C110 1.385(4) . ?
C98 C99 1.445(3) . ?
C98 C101 1.381(3) . ?
C99 C100 1.431(3) . ?
C101 C102 1.447(4) . ?
C101 C105 1.447(4) . ?
C102 C103 1.438(4) . ?
C102 C109 1.392(4) . ?
C103 C104 1.446(4) . ?
C104 C105 1.431(3) . ?
C106 C107 1.455(4) . ?
C106 C110 1.447(4) . ?
C107 C108 1.450(4) . ?
C108 C109 1.449(4) . ?
C109 C110 1.447(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 108.6(2) . . ?
C1 C2 N2 108.6(2) . . ?
N1 C3 C4 124.1(2) . . ?
N1 C3 N2 112.3(2) . . ?
N2 C3 C4 123.6(2) . . ?
C6 C5 N3 108.6(2) . . ?
C5 C6 N4 108.38(19) . . ?
N3 C7 C8 123.4(2) . . ?
N4 C7 C8 123.9(2) . . ?
N4 C7 N3 112.72(19) . . ?
C10 C9 N5 108.5(2) . . ?
C9 C10 N6 108.52(19) . . ?
N5 C11 C12 124.3(2) . . ?
N6 C11 C12 123.4(2) . . ?
N6 C11 N5 112.24(19) . . ?
C14 C13 N7 108.2(2) . . ?
C13 C14 N8 108.6(2) . . ?
N7 C15 C16 123.5(2) . . ?
N7 C15 N8 112.0(2) . . ?
N8 C15 C16 124.4(2) . . ?
C18 C17 N9 108.5(2) . . ?
C17 C18 N10 108.4(2) . . ?
N9 C19 C20 123.0(2) . . ?
N9 C19 N10 112.81(19) . . ?
N10 C19 C20 124.1(2) . . ?
C22 C21 N11 108.5(2) . . ?
C21 C22 N12 108.7(2) . . ?
N11 C23 C24 124.1(2) . . ?
N12 C23 C24 123.6(2) . . ?
N12 C23 N11 112.4(2) . . ?
C26 C25 N13 108.5(2) . . ?
C25 C26 N14 108.2(2) . . ?
N13 C27 C28 123.6(2) . . ?
N14 C27 C28 123.9(2) . . ?
N14 C27 N13 112.5(2) . . ?
C30 C29 N15 108.6(2) . . ?
C29 C30 N16 108.6(2) . . ?
N15 C31 C32 123.9(2) . . ?
N16 C31 C32 123.8(2) . . ?
N16 C31 N15 112.32(19) . . ?
C34 C33 N17 108.4(2) . . ?
C33 C34 N18 108.5(2) . . ?
N17 C35 C36 123.9(2) . . ?
N17 C35 N18 112.1(2) . . ?
N18 C35 C36 123.9(2) . . ?
C38 C37 N19 108.3(2) . . ?
C37 C38 N20 108.6(2) . . ?
N19 C39 C40 123.3(2) . . ?
N19 C39 N20 112.5(2) . . ?
N20 C39 C40 124.2(2) . . ?
Cu4 Cu1 Cu3 148.224(15) 1_556 2_766 ?
N2 Cu1 Cu3 89.21(6) . 2_766 ?
N2 Cu1 Cu4 90.89(6) . 1_556 ?
N3 Cu1 Cu3 91.70(6) . 2_766 ?
N3 Cu1 Cu4 89.82(6) . 1_556 ?
N3 Cu1 N2 177.05(8) . . ?
N5 Cu2 N4 175.89(8) . . ?
N6 Cu3 Cu1 82.66(6) . 2_766 ?
N6 Cu3 N7 172.25(8) . . ?
N7 Cu3 Cu1 103.35(6) . 2_766 ?
N8 Cu4 Cu1 97.64(6) . 1_554 ?
N8 Cu4 N9 175.29(8) . . ?
N9 Cu4 Cu1 87.06(6) . 1_554 ?
N11 Cu5 N10 178.97(8) . . ?
N12 Cu6 Cu8 96.66(6) . 2 ?
N13 Cu6 Cu8 84.61(6) . 2 ?
N13 Cu6 N12 177.96(8) . . ?
N15 Cu7 N14 175.75(8) . . ?
N16 Cu8 Cu6 98.34(6) . 2 ?
N17 Cu8 Cu6 87.31(6) . 2 ?
N17 Cu8 N16 173.28(8) . . ?
N18 Cu9 N19 175.57(8) . . ?
N20 Cu10 N1 179.41(8) . . ?
C1 N1 Cu10 126.30(15) . . ?
C3 N1 C1 105.23(18) . . ?
C3 N1 Cu10 128.38(16) . . ?
C2 N2 Cu1 126.49(15) . . ?
C3 N2 C2 105.30(18) . . ?
C3 N2 Cu1 128.00(16) . . ?
C5 N3 Cu1 129.03(16) . . ?
C7 N3 C5 105.07(18) . . ?
C7 N3 Cu1 125.70(15) . . ?
C6 N4 Cu2 128.00(15) . . ?
C7 N4 C6 105.24(18) . . ?
C7 N4 Cu2 126.73(16) . . ?
C9 N5 Cu2 125.89(16) . . ?
C11 N5 C9 105.20(19) . . ?
C11 N5 Cu2 128.66(15) . . ?
C10 N6 Cu3 122.72(15) . . ?
C11 N6 C10 105.49(18) . . ?
C11 N6 Cu3 131.53(15) . . ?
C13 N7 Cu3 125.79(16) . . ?
C15 N7 C13 105.67(19) . . ?
C15 N7 Cu3 128.04(16) . . ?
C14 N8 Cu4 124.96(16) . . ?
C15 N8 C14 105.45(19) . . ?
C15 N8 Cu4 128.98(16) . . ?
C17 N9 Cu4 127.29(16) . . ?
C19 N9 C17 105.20(19) . . ?
C19 N9 Cu4 127.45(16) . . ?
C18 N10 Cu5 126.80(16) . . ?
C19 N10 C18 105.11(18) . . ?
C19 N10 Cu5 128.09(15) . . ?
C21 N11 Cu5 127.36(15) . . ?
C23 N11 C21 105.23(18) . . ?
C23 N11 Cu5 127.29(16) . . ?
C22 N12 Cu6 127.13(16) . . ?
C23 N12 C22 105.26(19) . . ?
C23 N12 Cu6 127.34(16) . . ?
C25 N13 Cu6 127.47(16) . . ?
C27 N13 C25 105.16(19) . . ?
C27 N13 Cu6 127.28(16) . . ?
C26 N14 Cu7 127.48(16) . . ?
C27 N14 C26 105.61(19) . . ?
C27 N14 Cu7 126.90(16) . . ?
C29 N15 Cu7 125.00(16) . . ?
C31 N15 C29 105.14(19) . . ?
C31 N15 Cu7 129.35(16) . . ?
C30 N16 Cu8 124.74(16) . . ?
C31 N16 C30 105.40(19) . . ?
C31 N16 Cu8 129.73(16) . . ?
C33 N17 Cu8 126.10(16) . . ?
C35 N17 C33 105.58(19) . . ?
C35 N17 Cu8 128.18(16) . . ?
C34 N18 Cu9 125.47(16) . . ?
C35 N18 C34 105.47(19) . . ?
C35 N18 Cu9 128.62(16) . . ?
C37 N19 Cu9 127.02(15) . . ?
C39 N19 C37 105.59(19) . . ?
C39 N19 Cu9 127.39(16) . . ?
C38 N20 Cu10 127.05(16) . . ?
C39 N20 C38 105.03(18) . . ?
C39 N20 Cu10 127.82(15) . . ?
C56 C41 C50 118.1(2) . . ?
C94 C41 C50 119.0(2) . . ?
C94 C41 C56 116.7(2) . . ?
C60 C42 C43 118.4(2) . . ?
C95 C42 C43 118.5(2) . . ?
C95 C42 C60 116.3(2) . . ?
C61 C43 C42 118.4(2) . . ?
C61 C43 C89 116.7(2) . . ?
C89 C43 C42 118.4(2) . . ?
C65 C44 C45 118.1(2) . . ?
C90 C44 C45 118.6(2) . . ?
C90 C44 C65 116.7(2) . . ?
C66 C45 C44 118.6(2) . . ?
C85 C45 C44 118.5(2) . . ?
C85 C45 C66 116.6(2) . . ?
C70 C46 C47 118.7(2) . . ?
C70 C46 C81 116.2(2) . . ?
C81 C46 C47 118.7(2) . . ?
C75 C47 C46 118.5(2) . . ?
C75 C47 C104 116.5(2) . . ?
C104 C47 C46 118.3(2) . . ?
C74 C48 C49 118.4(2) . . ?
C74 C48 C105 116.5(2) . . ?
C105 C48 C49 118.4(2) . . ?
C52 C49 C48 118.4(2) . . ?
C99 C49 C48 118.5(2) . . ?
C99 C49 C52 116.4(2) . . ?
C51 C50 C41 118.7(2) . . ?
C100 C50 C41 118.0(2) . . ?
C100 C50 C51 116.6(2) . . ?
C50 C51 C52 121.0(2) . . ?
C50 C51 C55 121.6(2) . . ?
C52 C51 C55 107.8(2) . . ?
C49 C52 C51 121.1(2) . . ?
C49 C52 C53 121.6(2) . . ?
C51 C52 C53 107.9(2) . . ?
C54 C53 C52 108.9(2) . . ?
C73 C53 C52 119.7(2) . . ?
C73 C53 C54 119.9(2) . . ?
C53 C54 C55 106.7(2) . . ?
C78 C54 C53 120.6(2) . . ?
C78 C54 C55 120.1(2) . . ?
C54 C55 C51 108.7(2) . . ?
C57 C55 C51 119.7(2) . . ?
C57 C55 C54 120.0(2) . . ?
C41 C56 C57 121.9(2) . . ?
C41 C56 C60 120.6(2) . . ?
C60 C56 C57 108.3(2) . . ?
C55 C57 C56 119.8(2) . . ?
C55 C57 C58 120.0(2) . . ?
C56 C57 C58 108.3(2) . . ?
C59 C58 C57 107.0(2) . . ?
C77 C58 C57 120.4(2) . . ?
C77 C58 C59 119.9(2) . . ?
C60 C59 C58 108.6(2) . . ?
C62 C59 C58 120.4(2) . . ?
C62 C59 C60 119.9(2) . . ?
C42 C60 C56 121.5(2) . . ?
C42 C60 C59 121.7(2) . . ?
C56 C60 C59 107.8(2) . . ?
C43 C61 C62 121.7(2) . . ?
C43 C61 C65 121.2(2) . . ?
C65 C61 C62 107.6(2) . . ?
C59 C62 C61 119.6(2) . . ?
C59 C62 C63 120.1(2) . . ?
C63 C62 C61 108.9(2) . . ?
C62 C63 C64 106.9(2) . . ?
C76 C63 C62 120.2(2) . . ?
C76 C63 C64 120.2(2) . . ?
C65 C64 C63 108.6(2) . . ?
C67 C64 C63 119.8(2) . . ?
C67 C64 C65 119.8(2) . . ?
C44 C65 C61 120.8(2) . . ?
C44 C65 C64 122.0(2) . . ?
C61 C65 C64 107.9(2) . . ?
C45 C66 C67 121.8(2) . . ?
C45 C66 C70 120.9(2) . . ?
C70 C66 C67 107.7(2) . . ?
C64 C67 C66 119.5(2) . . ?
C64 C67 C68 120.2(2) . . ?
C68 C67 C66 108.7(2) . . ?
C69 C68 C67 106.8(2) . . ?
C80 C68 C67 120.1(2) . . ?
C80 C68 C69 120.5(2) . . ?
C70 C69 C68 108.8(2) . . ?
C71 C69 C68 120.1(2) . . ?
C71 C69 C70 119.8(2) . . ?
C46 C70 C66 121.4(2) . . ?
C46 C70 C69 121.5(2) . . ?
C66 C70 C69 108.0(2) . . ?
C69 C71 C72 119.8(2) . . ?
C69 C71 C75 119.9(2) . . ?
C75 C71 C72 108.6(2) . . ?
C73 C72 C71 106.8(2) . . ?
C79 C72 C71 120.2(2) . . ?
C79 C72 C73 120.8(2) . . ?
C53 C73 C72 119.6(2) . . ?
C53 C73 C74 119.8(2) . . ?
C72 C73 C74 108.8(2) . . ?
C48 C74 C73 121.7(2) . . ?
C48 C74 C75 121.1(2) . . ?
C75 C74 C73 107.8(2) . . ?
C47 C75 C71 121.3(2) . . ?
C47 C75 C74 121.1(2) . . ?
C74 C75 C71 108.0(2) . . ?
C63 C76 C77 119.8(2) . . ?
C63 C76 C80 119.7(2) . . ?
C80 C76 C77 107.8(2) . . ?
C58 C77 C76 119.6(2) . . ?
C58 C77 C78 119.5(2) . . ?
C78 C77 C76 108.2(2) . . ?
C54 C78 C77 120.0(2) . . ?
C54 C78 C79 119.6(2) . . ?
C77 C78 C79 108.1(2) . . ?
C72 C79 C78 119.6(2) . . ?
C72 C79 C80 120.0(2) . . ?
C78 C79 C80 107.6(2) . . ?
C68 C80 C76 120.1(2) . . ?
C68 C80 C79 119.4(2) . . ?
C76 C80 C79 108.2(2) . . ?
C46 C81 C82 121.6(2) . . ?
C46 C81 C85 121.3(2) . . ?
C85 C81 C82 107.9(2) . . ?
C81 C82 C83 108.7(2) . . ?
C103 C82 C81 119.7(2) . . ?
C103 C82 C83 119.9(2) . . ?
C82 C83 C84 106.9(2) . . ?
C108 C83 C82 120.3(2) . . ?
C108 C83 C84 120.2(2) . . ?
C85 C84 C83 108.5(2) . . ?
C86 C84 C83 119.8(2) . . ?
C86 C84 C85 119.8(2) . . ?
C45 C85 C81 121.0(2) . . ?
C45 C85 C84 121.5(2) . . ?
C81 C85 C84 108.0(2) . . ?
C84 C86 C87 120.2(2) . . ?
C84 C86 C90 119.6(2) . . ?
C90 C86 C87 108.5(2) . . ?
C88 C87 C86 107.0(2) . . ?
C107 C87 C86 119.9(2) . . ?
C107 C87 C88 120.6(2) . . ?
C89 C88 C87 108.6(2) . . ?
C91 C88 C87 119.9(2) . . ?
C91 C88 C89 119.5(2) . . ?
C43 C89 C88 122.0(2) . . ?
C43 C89 C90 120.8(2) . . ?
C90 C89 C88 108.0(2) . . ?
C44 C90 C86 121.7(2) . . ?
C44 C90 C89 121.3(2) . . ?
C89 C90 C86 107.9(2) . . ?
C88 C91 C92 119.8(2) . . ?
C88 C91 C95 119.5(2) . . ?
C92 C91 C95 108.8(2) . . ?
C91 C92 C93 107.1(2) . . ?
C106 C92 C91 120.7(2) . . ?
C106 C92 C93 119.9(2) . . ?
C94 C93 C92 108.3(2) . . ?
C96 C93 C92 120.2(2) . . ?
C96 C93 C94 119.9(2) . . ?
C41 C94 C93 121.4(2) . . ?
C41 C94 C95 121.4(2) . . ?
C95 C94 C93 108.2(2) . . ?
C42 C95 C91 121.9(2) . . ?
C42 C95 C94 121.1(2) . . ?
C94 C95 C91 107.6(2) . . ?
C93 C96 C97 120.0(2) . . ?
C93 C96 C100 119.7(2) . . ?
C100 C96 C97 108.5(2) . . ?
C96 C97 C98 106.9(2) . . ?
C110 C97 C96 120.2(2) . . ?
C110 C97 C98 120.5(2) . . ?
C99 C98 C97 108.6(2) . . ?
C101 C98 C97 120.1(2) . . ?
C101 C98 C99 119.6(2) . . ?
C49 C99 C98 121.9(2) . . ?
C49 C99 C100 121.2(2) . . ?
C100 C99 C98 107.8(2) . . ?
C50 C100 C96 121.7(2) . . ?
C50 C100 C99 121.2(2) . . ?
C99 C100 C96 108.2(2) . . ?
C98 C101 C102 119.9(2) . . ?
C98 C101 C105 119.9(2) . . ?
C105 C101 C102 108.6(2) . . ?
C103 C102 C101 106.9(2) . . ?
C109 C102 C101 120.0(2) . . ?
C109 C102 C103 120.6(2) . . ?
C82 C103 C102 119.8(2) . . ?
C82 C103 C104 119.8(2) . . ?
C102 C103 C104 108.9(2) . . ?
C47 C104 C103 121.7(2) . . ?
C47 C104 C105 121.1(2) . . ?
C105 C104 C103 107.8(2) . . ?
C48 C105 C101 121.5(2) . . ?
C48 C105 C104 121.1(2) . . ?
C104 C105 C101 107.9(2) . . ?
C92 C106 C107 119.6(2) . . ?
C92 C106 C110 120.0(2) . . ?
C110 C106 C107 107.9(2) . . ?
C87 C107 C106 119.6(2) . . ?
C87 C107 C108 120.0(2) . . ?
C108 C107 C106 107.9(2) . . ?
C83 C108 C107 119.8(2) . . ?
C83 C108 C109 119.9(2) . . ?
C109 C108 C107 108.0(2) . . ?
C102 C109 C108 119.5(2) . . ?
C102 C109 C110 120.1(2) . . ?
C110 C109 C108 108.1(2) . . ?
C97 C110 C106 119.7(2) . . ?
C97 C110 C109 119.4(2) . . ?
C106 C110 C109 108.2(2) . . ?

