# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_vb22
_audit_block_doi                 10.5517/ccdc.csd.cc2c7zwh
_database_code_depnum_ccdc_archive 'CCDC 2182427'
loop_
_audit_author_name
_audit_author_address
'Michel Stephan'
;University of Hamburg
Germany
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
(1E,1'E,1''E,1'''E)-1,1',1'',1'''-(naphthalene-1,8-diylbis(pyridine-4,2,6-triyl))tetrakis(N-neopentylethan-1-imine)
_chemical_formula_moiety         'C48 H66 N6, C6 H14'
_chemical_formula_sum            'C54 H80 N6'
_chemical_formula_weight         813.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H66 N6'
_chemical_oxdiff_usercomment     
'Dammann/Burger, 16.01.2018, Cu, 100K, colourless, block, 0.15x0.2x0.28'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.8210(3)
_cell_length_b                   12.6112(4)
_cell_length_c                   19.3792(5)
_cell_angle_alpha                82.496(2)
_cell_angle_beta                 77.379(2)
_cell_angle_gamma                85.977(2)
_cell_volume                     2556.23(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18173
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2790
_cell_measurement_theta_min      3.9820
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_preparation       hexane
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54049
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.433
_diffrn_reflns_theta_min         3.538
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4127
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00 -10.00   1.00    1.50    --  -42.23 -77.00 -60.00   47
  2  ω    -44.00 -10.00   1.00    1.50    --  -42.23 -77.00   0.00   34
  3  ω    -53.00 -11.00   1.00    1.50    --  -42.23 -77.00  60.00   42
  4  ω    -65.00 -10.00   1.00    1.50    --  -42.23 -77.00 150.00   55
  5  ω    -75.00 -20.00   1.00    1.50    --  -42.23 -38.00 150.00   55
  6  ω      2.00  49.00   1.00    1.50    --   42.23 -99.00 120.00   47
  7  ω     35.00  87.00   1.00    6.00    --  112.00 -94.00   0.00   52
  8  ω     82.00 116.00   1.00    6.00    --  112.00-111.00 -30.00   34
  9  ω     81.00 109.00   1.00    6.00    --  112.00 -94.00-120.00   28
 10  ω     83.00 113.00   1.00    6.00    --  112.00-111.00-180.00   30
 11  ω     41.00 141.00   1.00    6.00    --  112.00 -61.00-120.00  100
 12  ω     87.00 172.00   1.00    6.00    --  112.00  40.00 -28.10   85
 13  ω    150.00 177.00   1.00    6.00    --  112.00  77.00   0.00   27
 14  ω    133.00 160.00   1.00    6.00    --  112.00  63.00  -4.99   27
 15  ω    135.00 162.00   1.00    6.00    --  112.00  77.00  60.00   27
 16  ω    123.00 177.00   1.00    6.00    --  112.00  77.00  90.00   54
 17  ω    128.00 177.00   1.00    6.00    --  112.00  77.00 150.00   49
 18  ω    126.00 157.00   1.00    6.00    --  112.00  61.00 120.00   31
 19  ω    114.00 170.00   1.00    6.00    --  112.00  71.00  52.10   56
 20  ω    120.00 174.00   1.00    6.00    --  112.00  77.00  30.00   54
 21  ω    127.00 169.00   1.00    6.00    --  112.00  77.00 -60.00   42
 22  ω    133.00 160.00   1.00    6.00    --  112.00  61.00 -90.00   27
 23  ω    131.00 158.00   1.00    6.00    --  112.00  61.00 -60.00   27
 24  ω    111.00 138.00   1.00    6.00    --  112.00  70.00-151.87   27
 25  ω    129.00 177.00   1.00    6.00    --  112.00  77.00-180.00   48
 26  ω     83.00 118.00   1.00    6.00    --  112.00  64.00-115.80   35
 27  ω     83.00 109.00   1.00    6.00    --  112.00  61.00 -60.00   26
 28  ω     82.00 133.00   1.00    6.00    --  112.00  64.00 -27.63   51
 29  ω     83.00 144.00   1.00    6.00    --  112.00  61.00  30.00   61
 30  ω     84.00 160.00   1.00    6.00    --  112.00  61.00   0.00   76
 31  ω     83.00 134.00   1.00    6.00    --  112.00  61.00 155.96   51
 32  ω     82.00 178.00   1.00    6.00    --  112.00  64.00 130.53   96
 33  ω     79.00 105.00   1.00    6.00    --  112.00  77.00 -30.00   26
 34  ω     83.00 109.00   1.00    6.00    --  112.00  61.00 -30.00   26
 35  ω     83.00 109.00   1.00    6.00    --  112.00  63.00  -4.99   26
 36  ω     79.00 105.00   1.00    6.00    --  112.00  77.00 -60.00   26
 37  ω     83.00 110.00   1.00    6.00    --  112.00  61.00 -90.00   27
 38  ω     84.00 109.00   1.00    6.00    --  112.00  61.00-120.00   25
 39  ω     81.00 107.00   1.00    6.00    --  112.00  70.00-151.87   26
 40  ω     83.00 178.00   1.00    6.00    --  112.00  61.00-150.00   95
 41  ω     79.00 177.00   1.00    6.00    --  112.00  77.00 -90.00   98
 42  ω     79.00 105.00   1.00    6.00    --  112.00  77.00  90.00   26
 43  ω     83.00 148.00   1.00    6.00    --  112.00  61.00  90.00   65
 44  ω     81.00 111.00   1.00    6.00    --  112.00  71.00  52.10   30
 45  ω     80.00 105.00   1.00    6.00    --  112.00  77.00  60.00   25
 46  ω     79.00 105.00   1.00    6.00    --  112.00  77.00  30.00   26
 47  ω     79.00 105.00   1.00    6.00    --  112.00  77.00   0.00   26
 48  ω     82.00 108.00   1.00    6.00    --  112.00  65.00 -88.86   26
 49  ω     79.00 176.00   1.00    6.00    --  112.00  77.00-120.00   97
 50  ω     79.00 105.00   1.00    6.00    --  112.00  77.00-180.00   26
 51  ω     83.00 143.00   1.00    6.00    --  112.00  61.00-180.00   60
 52  ω     79.00 106.00   1.00    6.00    --  112.00  77.00-150.00   27
 53  ω      6.00  33.00   1.00    1.50    --   42.23  87.00-150.77   27
 54  ω    -66.00 -19.00   1.00    1.50    --  -42.23 -38.00 -60.00   47
 55  ω    -98.00 -12.00   1.00    1.50    --  -42.23 -77.00-120.00   86
 56  ω      1.00  74.00   1.00    1.50    --   42.23 -99.00-150.00   73
 57  ω     38.00  63.00   1.00    6.00    --  112.00-111.00 -30.00   25
 58  ω     57.00  85.00   1.00    6.00    --  112.00 -94.00  60.00   28
 59  ω     83.00 109.00   1.00    6.00    --  112.00 -94.00  90.00   26
 60  ω     56.00 116.00   1.00    6.00    --  112.00-111.00  60.00   60
 61  ω     51.00 140.00   1.00    6.00    --  112.00 -61.00  60.00   89
 62  ω     83.00 109.00   1.00    6.00    --  112.00  61.00 120.00   26
 63  ω     83.00 109.00   1.00    6.00    --  112.00  61.00 150.00   26
 64  ω     84.00 111.00   1.00    6.00    --  112.00  61.00 122.88   27
 65  ω     79.00 105.00   1.00    6.00    --  112.00  77.00 150.00   26
 66  ω     79.00 105.00   1.00    6.00    --  112.00  77.00 120.00   26
 67  ω     42.00  67.00   1.00    6.00    --  112.00 -94.00  90.00   25
 68  ω    -24.00  73.00   1.00    1.50    --   42.23 -77.00 -60.00   97
 69  ω     40.00  65.00   1.00    6.00    --  112.00-111.00-180.00   25
 70  ω     31.00 107.00   1.00    6.00    --  112.00 -94.00-150.00   76
 71  ω     29.00  80.00   1.00    6.00    --  112.00 -94.00-120.00   51
 72  ω    -81.00  -2.00   1.00    1.50    --  -42.23 125.00   0.00   79
 73  ω   -111.00 -77.00   1.00    1.50    --  -42.23 -38.00 150.00   34
 74  ω   -113.00 -15.00   1.00    1.50    --  -42.23 -57.00  60.00   98
 75  ω   -105.00 -78.00   1.00    1.50    --  -42.23 -38.00 -60.00   27
 76  ω   -114.00 -77.00   1.00    1.50    --  -42.23 -77.00 -60.00   37
 77  ω   -117.00 -74.00   1.00    1.50    --  -42.23 -77.00  60.00   43
 78  ω   -117.00 -86.00   1.00    1.50    --  -42.23 -77.00   0.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0911813000
_diffrn_orient_matrix_UB_12      -0.0130424000
_diffrn_orient_matrix_UB_13      0.0734235000
_diffrn_orient_matrix_UB_21      0.0900698000
_diffrn_orient_matrix_UB_22      0.0609008000
_diffrn_orient_matrix_UB_23      0.0307509000
_diffrn_orient_matrix_UB_31      -0.0699828000
_diffrn_orient_matrix_UB_32      0.1064459000
_diffrn_orient_matrix_UB_33      -0.0198521000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8593
_reflns_number_total             10629
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.027
_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)+(0.0941P)²+0.8083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C43(H43A,H43B), C5(H5A,H5B), C51(H51A,H51B), C35(H35A,H35B),
 C50(H50A,H50B), C52(H52A,H52B), C53(H53A,H53B)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C31(H31), C17(H17), C19(H19), C21(H21), C27(H27), C25(H25),
 C23(H23), C26(H26), C22(H22)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C15(H15A,H15B,
 H15C), C42(H42A,H42B,H42C), C13(H13A,H13B,H13C), C7(H7A,H7B,H7C), C45(H45A,
 H45B,H45C), C47(H47A,H47B,H47C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C48(H48A,
 H48B,H48C), C3(H3A,H3B,H3C), C49(H49A,H49B,H49C), C38(H38A,H38B,H38C),
 C54(H54A,H54B,H54C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_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
N1 N 0.12493(11) 0.35044(10) 0.27975(6) 0.0255(2) Uani 1 1 d . . . . .
N2 N 0.40974(11) 0.41134(10) 0.35139(6) 0.0259(2) Uani 1 1 d . . . . .
N3 N 0.05079(12) 0.60614(10) 0.33576(6) 0.0297(3) Uani 1 1 d . . . . .
N4 N 0.36679(14) 0.66374(11) 0.41825(6) 0.0344(3) Uani 1 1 d . . . . .
N5 N 0.20429(13) 0.13657(10) 0.17276(7) 0.0336(3) Uani 1 1 d . . . . .
N6 N 0.51526(15) 0.21074(11) 0.23807(7) 0.0408(3) Uani 1 1 d . . . . .
C9 C 0.13213(13) 0.45642(11) 0.27660(7) 0.0243(3) Uani 1 1 d . . . . .
C39 C 0.40234(13) 0.51815(11) 0.34897(7) 0.0252(3) Uani 1 1 d . . . . .
C33 C 0.44580(13) 0.36931(11) 0.28941(7) 0.0250(3) Uani 1 1 d . . . . .
C28 C 0.48185(13) 0.61268(11) 0.15139(7) 0.0249(3) Uani 1 1 d . . . . .
C30 C 0.45710(13) 0.54289(11) 0.22070(7) 0.0243(3) Uani 1 1 d . . . . .
C32 C 0.47192(13) 0.43203(11) 0.22365(7) 0.0248(3) Uani 1 1 d . . . . .
H32 H 0.499072 0.400028 0.182024 0.030 Uiso 1 1 calc R U . . .
C8 C 0.17491(13) 0.30330(11) 0.22101(7) 0.0256(3) Uani 1 1 d . . . . .
C10 C 0.07305(13) 0.50584(11) 0.34266(7) 0.0252(3) Uani 1 1 d . . . . .
C31 C 0.42401(13) 0.58663(11) 0.28520(7) 0.0254(3) Uani 1 1 d . . . . .
H31 H 0.416504 0.660456 0.285677 0.031 Uiso 1 1 calc R U . . .
C17 C 0.19293(13) 0.51954(11) 0.21602(7) 0.0243(3) Uani 1 1 d . . . . .
H17 H 0.193860 0.593349 0.215345 0.029 Uiso 1 1 calc R U . . .
C18 C 0.25240(13) 0.47031(11) 0.15638(7) 0.0246(3) Uani 1 1 d . . . . .
C29 C 0.42493(13) 0.60252(11) 0.09195(7) 0.0244(3) Uani 1 1 d . . . . .
C24 C 0.47438(13) 0.66698(11) 0.02618(7) 0.0259(3) Uani 1 1 d . . . . .
C20 C 0.32408(13) 0.53407(11) 0.09173(7) 0.0248(3) Uani 1 1 d . . . . .
C19 C 0.23963(13) 0.36069(11) 0.15857(7) 0.0257(3) Uani 1 1 d . . . . .
H19 H 0.273939 0.325992 0.118748 0.031 Uiso 1 1 calc R U . . .
C21 C 0.28377(14) 0.52843(12) 0.02952(7) 0.0286(3) Uani 1 1 d . . . . .
H21 H 0.220697 0.481740 0.029987 0.034 Uiso 1 1 calc R U . . .
C34 C 0.45322(14) 0.25007(12) 0.29293(7) 0.0283(3) Uani 1 1 d . . . . .
C27 C 0.57297(14) 0.68673(12) 0.14431(7) 0.0284(3) Uani 1 1 d . . . . .
H27 H 0.605302 0.695195 0.183860 0.034 Uiso 1 1 calc R U . . .
C25 C 0.57150(14) 0.73842(12) 0.02151(7) 0.0293(3) Uani 1 1 d . . . . .
H25 H 0.603590 0.778167 -0.021852 0.035 Uiso 1 1 calc R U . . .
C23 C 0.42724(14) 0.65973(12) -0.03580(7) 0.0293(3) Uani 1 1 d . . . . .
H23 H 0.459793 0.702499 -0.077825 0.035 Uiso 1 1 calc R U . . .
C40 C 0.36674(14) 0.56251(12) 0.41923(7) 0.0279(3) Uani 1 1 d . . . . .
C26 C 0.61893(14) 0.74997(12) 0.07962(8) 0.0300(3) Uani 1 1 d . . . . .
H26 H 0.680809 0.798993 0.076514 0.036 Uiso 1 1 calc R U . . .
C6 C 0.15756(14) 0.18522(12) 0.22675(8) 0.0300(3) Uani 1 1 d . . . . .
C22 C 0.33509(15) 0.59107(13) -0.03455(7) 0.0315(3) Uani 1 1 d . . . . .
H22 H 0.306248 0.585582 -0.075717 0.038 Uiso 1 1 calc R U . . .
C12 C -0.00584(15) 0.66182(12) 0.39703(7) 0.0320(3) Uani 1 1 d . . . . .
H12A H 0.060789 0.684569 0.417399 0.038 Uiso 1 1 calc R U . . .
H12B H -0.057373 0.613041 0.432973 0.038 Uiso 1 1 calc R U . . .
C41 C 0.33357(17) 0.48422(13) 0.48559(8) 0.0348(3) Uani 1 1 d . . . . .
H41A H 0.392191 0.489111 0.515635 0.052 Uiso 1 1 calc R U . . .
H41B H 0.338305 0.412867 0.472673 0.052 Uiso 1 1 calc R U . . .
H41C H 0.249095 0.500822 0.510697 0.052 Uiso 1 1 calc R U . . .
C14 C -0.08818(15) 0.75962(12) 0.37663(8) 0.0323(3) Uani 1 1 d . . . . .
C11 C 0.04715(17) 0.43013(13) 0.41053(8) 0.0361(3) Uani 1 1 d . . . . .
H11A H 0.026523 0.470411 0.450580 0.054 Uiso 1 1 calc R U . . .
H11B H 0.121090 0.384571 0.413673 0.054 Uiso 1 1 calc R U . . .
H11C H -0.022675 0.387138 0.410604 0.054 Uiso 1 1 calc R U . . .
C44 C 0.34529(16) 0.83103(13) 0.47469(9) 0.0362(3) Uani 1 1 d . . . . .
C43 C 0.33287(17) 0.70999(13) 0.48572(8) 0.0369(4) Uani 1 1 d . . . . .
H43A H 0.387649 0.677779 0.516931 0.044 Uiso 1 1 calc R U . . .
H43B H 0.246244 0.693579 0.508741 0.044 Uiso 1 1 calc R U . . .
C4 C 0.22466(17) -0.02447(13) 0.10776(9) 0.0374(4) Uani 1 1 d . . . . .
C5 C 0.18083(18) 0.02217(13) 0.17836(9) 0.0389(4) Uani 1 1 d . . . . .
H5A H 0.090781 0.012037 0.195452 0.047 Uiso 1 1 calc R U . . .
H5B H 0.224535 -0.016806 0.213182 0.047 Uiso 1 1 calc R U . . .
C16 C -0.19723(17) 0.72437(15) 0.34822(9) 0.0431(4) Uani 1 1 d . . . . .
H16A H -0.164038 0.688968 0.306676 0.065 Uiso 1 1 calc R U . . .
H16B H -0.249018 0.785898 0.335972 0.065 Uiso 1 1 calc R U . . .
H16C H -0.247448 0.675984 0.384103 0.065 Uiso 1 1 calc R U . . .
C15 C -0.14083(18) 0.81430(14) 0.44368(9) 0.0425(4) Uani 1 1 d . . . . .
H15A H -0.190090 0.764945 0.479304 0.064 Uiso 1 1 calc R U . . .
H15B H -0.193511 0.875686 0.432270 0.064 Uiso 1 1 calc R U . . .
H15C H -0.071915 0.836549 0.461509 0.064 Uiso 1 1 calc R U . . .
C42 C 0.38211(19) 0.18999(13) 0.36065(9) 0.0424(4) Uani 1 1 d . . . . .
H42A H 0.292718 0.204624 0.364687 0.064 Uiso 1 1 calc R U . . .
H42B H 0.407609 0.212492 0.400712 0.064 Uiso 1 1 calc R U . . .
H42C H 0.400700 0.114569 0.359699 0.064 Uiso 1 1 calc R U . . .
C016 C 0.6618(2) 0.05597(15) 0.20735(9) 0.0477(5) Uani 1 1 d . . . . .
C13 C -0.00845(18) 0.83708(14) 0.32007(10) 0.0446(4) Uani 1 1 d . . . . .
H13A H 0.061097 0.858089 0.337909 0.067 Uiso 1 1 calc R U . . .
H13B H -0.059939 0.899283 0.308692 0.067 Uiso 1 1 calc R U . . .
H13C H 0.023696 0.802636 0.278004 0.067 Uiso 1 1 calc R U . . .
C7 C 0.0823(2) 0.13354(15) 0.29655(9) 0.0475(5) Uani 1 1 d . . . . .
H7A H 0.000075 0.117659 0.290594 0.071 Uiso 1 1 calc R U . . .
H7B H 0.073146 0.181608 0.332057 0.071 Uiso 1 1 calc R U . . .
H7C H 0.125947 0.068482 0.311360 0.071 Uiso 1 1 calc R U . . .
C51 C 0.85288(18) 0.52649(16) 0.20043(10) 0.0468(4) Uani 1 1 d . . . . .
H51A H 0.919631 0.541516 0.223541 0.056 Uiso 1 1 calc R U . . .
H51B H 0.780592 0.574096 0.215929 0.056 Uiso 1 1 calc R U . . .
C45 C 0.48189(18) 0.85804(16) 0.44093(10) 0.0468(4) Uani 1 1 d . . . . .
H45A H 0.536764 0.824139 0.470844 0.070 Uiso 1 1 calc R U . . .
H45B H 0.489593 0.934193 0.435646 0.070 Uiso 1 1 calc R U . . .
H45C H 0.505421 0.832811 0.395006 0.070 Uiso 1 1 calc R U . . .
C35 C 0.5246(2) 0.09569(14) 0.23432(11) 0.0529(5) Uani 1 1 d . . . . .
H35A H 0.472565 0.078787 0.202660 0.063 Uiso 1 1 calc R U . . .
H35B H 0.492177 0.058643 0.281243 0.063 Uiso 1 1 calc R U . . .
C47 C 0.30700(19) 0.87202(15) 0.54776(10) 0.0469(4) Uani 1 1 d . . . . .
H47A H 0.220807 0.855039 0.568891 0.070 Uiso 1 1 calc R U . . .
H47B H 0.314624 0.948198 0.542199 0.070 Uiso 1 1 calc R U . . .
H47C H 0.361571 0.838490 0.577970 0.070 Uiso 1 1 calc R U . . .
C50 C 0.81509(18) 0.41212(17) 0.22535(10) 0.0482(4) Uani 1 1 d . . . . .
H50A H 0.887825 0.364065 0.211667 0.058 Uiso 1 1 calc R U . . .
H50B H 0.749587 0.395920 0.201696 0.058 Uiso 1 1 calc R U . . .
C52 C 0.89870(18) 0.55197(16) 0.12036(11) 0.0475(4) Uani 1 1 d . . . . .
H52A H 0.963647 0.498643 0.103775 0.057 Uiso 1 1 calc R U . . .
H52B H 0.828474 0.546384 0.097519 0.057 Uiso 1 1 calc R U . . .
C1 C 0.1886(2) -0.14163(15) 0.11906(10) 0.0521(5) Uani 1 1 d . . . . .
H1A H 0.227487 -0.180271 0.155391 0.078 Uiso 1 1 calc R U . . .
H1B H 0.217475 -0.172740 0.075395 0.078 Uiso 1 1 calc R U . . .
H1C H 0.098137 -0.145371 0.133482 0.078 Uiso 1 1 calc R U . . .
C2 C 0.36821(19) -0.02069(15) 0.08357(11) 0.0498(5) Uani 1 1 d . . . . .
H2A H 0.393329 0.051407 0.081297 0.075 Uiso 1 1 calc R U . . .
H2B H 0.393997 -0.044582 0.037313 0.075 Uiso 1 1 calc R U . . .
H2C H 0.407739 -0.066520 0.116852 0.075 Uiso 1 1 calc R U . . .
C48 C 0.2581(2) 0.88327(16) 0.42678(11) 0.0493(4) Uani 1 1 d . . . . .
H48A H 0.281812 0.856957 0.381202 0.074 Uiso 1 1 calc R U . . .
H48B H 0.265525 0.959493 0.420727 0.074 Uiso 1 1 calc R U . . .
H48C H 0.172042 0.866252 0.448222 0.074 Uiso 1 1 calc R U . . .
C3 C 0.1614(2) 0.03853(16) 0.05153(10) 0.0501(4) Uani 1 1 d . . . . .
H3A H 0.071111 0.034087 0.066382 0.075 Uiso 1 1 calc R U . . .
H3B H 0.189789 0.009195 0.007181 0.075 Uiso 1 1 calc R U . . .
H3C H 0.183434 0.112090 0.045522 0.075 Uiso 1 1 calc R U . . .
C53 C 0.9520(2) 0.66221(17) 0.09719(13) 0.0578(5) Uani 1 1 d . . . . .
H53A H 1.028074 0.665182 0.115549 0.069 Uiso 1 1 calc R U . . .
H53B H 0.890685 0.715115 0.118103 0.069 Uiso 1 1 calc R U . . .
C49 C 0.7665(2) 0.3923(2) 0.30553(11) 0.0602(6) Uani 1 1 d . . . . .
H49A H 0.738433 0.320408 0.318314 0.090 Uiso 1 1 calc R U . . .
H49B H 0.696885 0.441860 0.319686 0.090 Uiso 1 1 calc R U . . .
H49C H 0.833340 0.401998 0.329200 0.090 Uiso 1 1 calc R U . . .
C38 C 0.7141(2) 0.11250(19) 0.13354(11) 0.0635(6) Uani 1 1 d . . . . .
H38A H 0.659919 0.101851 0.102080 0.095 Uiso 1 1 calc R U . . .
H38B H 0.797772 0.083642 0.115786 0.095 Uiso 1 1 calc R U . . .
H38C H 0.717509 0.187693 0.136155 0.095 Uiso 1 1 calc R U . . .
C54 C 0.9840(2) 0.6914(2) 0.01691(15) 0.0674(6) Uani 1 1 d . . . . .
H54A H 1.046649 0.640638 -0.004176 0.101 Uiso 1 1 calc R U . . .
H54B H 1.016767 0.761797 0.005838 0.101 Uiso 1 1 calc R U . . .
H54C H 0.908935 0.690070 -0.001669 0.101 Uiso 1 1 calc R U . . .
C36 C 0.6605(3) -0.06445(17) 0.20343(12) 0.0679(7) Uani 1 1 d . . . . .
H36A H 0.624541 -0.099981 0.249637 0.102 Uiso 1 1 calc R U . . .
H36B H 0.745670 -0.092098 0.188005 0.102 Uiso 1 1 calc R U . . .
H36C H 0.610570 -0.076762 0.170176 0.102 Uiso 1 1 calc R U . . .
C37 C 0.7420(3) 0.0751(2) 0.25884(16) 0.0877(11) Uani 1 1 d . . . . .
H37A H 0.742824 0.150560 0.261467 0.132 Uiso 1 1 calc R U . . .
H37B H 0.827055 0.047737 0.242655 0.132 Uiso 1 1 calc R U . . .
H37C H 0.707281 0.039265 0.305147 0.132 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C9 1.3369(19) . ?
N1 C8 1.3433(18) . ?
N2 C39 1.3389(19) . ?
N2 C33 1.3448(17) . ?
N3 C10 1.266(2) . ?
N3 C12 1.4553(17) . ?
N4 C40 1.274(2) . ?
N4 C43 1.4643(18) . ?
N5 C6 1.273(2) . ?
N5 C5 1.468(2) . ?
N6 C34 1.267(2) . ?
N6 C35 1.457(2) . ?
C9 C10 1.4937(18) . ?
C9 C17 1.3916(18) . ?
C39 C31 1.3968(19) . ?
C39 C40 1.5016(18) . ?
C33 C32 1.3929(19) . ?
C33 C34 1.494(2) . ?
C28 C30 1.4892(18) . ?
C28 C29 1.4429(18) . ?
C28 C27 1.378(2) . ?
C30 C32 1.391(2) . ?
C30 C31 1.3970(18) . ?
C32 H32 0.9300 . ?
C8 C19 1.3966(19) . ?
C8 C6 1.501(2) . ?
C10 C11 1.5062(19) . ?
C31 H31 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.3934(18) . ?
C18 C20 1.4891(18) . ?
C18 C19 1.393(2) . ?
C29 C24 1.4367(18) . ?
C29 C20 1.439(2) . ?
C24 C25 1.412(2) . ?
C24 C23 1.4192(19) . ?
C20 C21 1.3803(19) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.406(2) . ?
C34 C42 1.506(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.4062(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.360(2) . ?
C40 C41 1.5079(19) . ?
C26 H26 0.9300 . ?
C6 C7 1.510(2) . ?
C22 H22 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C14 1.531(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C14 C16 1.521(2) . ?
C14 C15 1.531(2) . ?
C14 C13 1.525(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C44 C43 1.525(2) . ?
C44 C45 1.523(2) . ?
C44 C47 1.533(2) . ?
C44 C48 1.524(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C4 C5 1.527(2) . ?
C4 C1 1.531(2) . ?
C4 C2 1.524(3) . ?
C4 C3 1.520(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C016 C35 1.534(3) . ?
C016 C38 1.520(3) . ?
C016 C36 1.532(3) . ?
C016 C37 1.510(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.515(3) . ?
C51 C52 1.521(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.521(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.518(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.519(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
C9 N1 C8 118.47(12) . . ?
C39 N2 C33 117.81(12) . . ?
C10 N3 C12 121.03(12) . . ?
C40 N4 C43 119.01(13) . . ?
C6 N5 C5 117.45(13) . . ?
C34 N6 C35 121.49(15) . . ?
N1 C9 C10 116.70(12) . . ?
N1 C9 C17 122.98(12) . . ?
C17 C9 C10 120.31(12) . . ?
N2 C39 C31 122.92(12) . . ?
N2 C39 C40 116.50(12) . . ?
C31 C39 C40 120.58(12) . . ?
N2 C33 C32 122.78(13) . . ?
N2 C33 C34 117.20(12) . . ?
C32 C33 C34 119.99(12) . . ?
C29 C28 C30 125.01(12) . . ?
C27 C28 C30 115.12(12) . . ?
C27 C28 C29 119.72(12) . . ?
C32 C30 C28 121.18(11) . . ?
C32 C30 C31 117.60(12) . . ?
C31 C30 C28 121.15(12) . . ?
C33 C32 H32 120.2 . . ?
C30 C32 C33 119.52(12) . . ?
C30 C32 H32 120.2 . . ?
N1 C8 C19 121.97(13) . . ?
N1 C8 C6 115.92(12) . . ?
C19 C8 C6 122.12(12) . . ?
N3 C10 C9 116.90(12) . . ?
N3 C10 C11 127.16(13) . . ?
C9 C10 C11 115.93(12) . . ?
C39 C31 C30 119.21(13) . . ?
C39 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C9 C17 H17 120.5 . . ?
C9 C17 C18 118.90(13) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C20 120.68(12) . . ?
C19 C18 C17 117.95(12) . . ?
C19 C18 C20 121.34(12) . . ?
C24 C29 C28 116.67(12) . . ?
C24 C29 C20 116.67(12) . . ?
C20 C29 C28 126.66(12) . . ?
C25 C24 C29 120.87(13) . . ?
C25 C24 C23 118.45(13) . . ?
C23 C24 C29 120.68(13) . . ?
C29 C20 C18 124.21(12) . . ?
C21 C20 C18 115.55(12) . . ?
C21 C20 C29 120.16(12) . . ?
C8 C19 H19 120.3 . . ?
C18 C19 C8 119.50(12) . . ?
C18 C19 H19 120.3 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.07(14) . . ?
C22 C21 H21 119.0 . . ?
N6 C34 C33 116.66(13) . . ?
N6 C34 C42 127.17(14) . . ?
C33 C34 C42 116.14(13) . . ?
C28 C27 H27 118.7 . . ?
C28 C27 C26 122.54(13) . . ?
C26 C27 H27 118.7 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.98(13) . . ?
C26 C25 H25 119.5 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.88(13) . . ?
C22 C23 H23 119.6 . . ?
N4 C40 C39 117.41(12) . . ?
N4 C40 C41 124.88(13) . . ?
C39 C40 C41 117.71(12) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 C27 119.07(13) . . ?
C25 C26 H26 120.5 . . ?
N5 C6 C8 118.36(13) . . ?
N5 C6 C7 124.87(14) . . ?
C8 C6 C7 116.75(13) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.45(13) . . ?
C23 C22 H22 120.3 . . ?
N3 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
N3 C12 C14 111.66(12) . . ?
H12A C12 H12B 108.0 . . ?
C14 C12 H12A 109.3 . . ?
C14 C12 H12B 109.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C12 C14 C15 107.94(13) . . ?
C16 C14 C12 109.82(13) . . ?
C16 C14 C15 109.58(14) . . ?
C16 C14 C13 109.77(14) . . ?
C13 C14 C12 109.91(13) . . ?
C13 C14 C15 109.80(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C43 C44 C47 107.95(14) . . ?
C45 C44 C43 109.94(14) . . ?
C45 C44 C47 109.63(14) . . ?
C45 C44 C48 109.63(15) . . ?
C48 C44 C43 110.02(14) . . ?
C48 C44 C47 109.65(15) . . ?
N4 C43 C44 111.76(13) . . ?
N4 C43 H43A 109.3 . . ?
N4 C43 H43B 109.3 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C5 C4 C1 108.41(13) . . ?
C2 C4 C5 110.17(15) . . ?
C2 C4 C1 108.39(15) . . ?
C3 C4 C5 109.83(14) . . ?
C3 C4 C1 110.19(16) . . ?
C3 C4 C2 109.82(15) . . ?
N5 C5 C4 113.08(13) . . ?
N5 C5 H5A 109.0 . . ?
N5 C5 H5B 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C34 C42 H42A 109.5 . . ?
C34 C42 H42B 109.5 . . ?
C34 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C016 C35 110.09(16) . . ?
C38 C016 C36 109.34(16) . . ?
C36 C016 C35 107.5(2) . . ?
C37 C016 C35 109.79(18) . . ?
C37 C016 C38 110.7(2) . . ?
C37 C016 C36 109.32(17) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H51A C51 H51B 107.5 . . ?
C50 C51 H51A 108.5 . . ?
C50 C51 H51B 108.5 . . ?
C50 C51 C52 114.93(16) . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C35 C016 111.76(17) . . ?
N6 C35 H35A 109.3 . . ?
N6 C35 H35B 109.3 . . ?
C016 C35 H35A 109.3 . . ?
C016 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C51 C50 C49 112.56(17) . . ?
H50A C50 H50B 107.8 . . ?
C49 C50 H50A 109.1 . . ?
C49 C50 H50B 109.1 . . ?
C51 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 C51 114.19(17) . . ?
C53 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C52 C53 H53A 108.8 . . ?
C52 C53 H53B 108.8 . . ?
C52 C53 C54 113.62(19) . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C016 C38 H38A 109.5 . . ?
C016 C38 H38B 109.5 . . ?
C016 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C016 C36 H36A 109.5 . . ?
C016 C36 H36B 109.5 . . ?
C016 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C016 C37 H37A 109.5 . . ?
C016 C37 H37B 109.5 . . ?
C016 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C9 C10 N3 -162.72(13) . . . . ?
N1 C9 C10 C11 17.59(18) . . . . ?
N1 C9 C17 C18 -1.9(2) . . . . ?
N1 C8 C19 C18 -0.5(2) . . . . ?
N1 C8 C6 N5 -179.31(13) . . . . ?
N1 C8 C6 C7 2.1(2) . . . . ?
N2 C39 C31 C30 -1.1(2) . . . . ?
N2 C39 C40 N4 175.80(13) . . . . ?
N2 C39 C40 C41 -4.23(19) . . . . ?
N2 C33 C32 C30 -1.9(2) . . . . ?
N2 C33 C34 N6 -163.42(14) . . . . ?
N2 C33 C34 C42 18.59(19) . . . . ?
N3 C12 C14 C16 61.94(17) . . . . ?
N3 C12 C14 C15 -178.65(13) . . . . ?
N3 C12 C14 C13 -58.92(18) . . . . ?
C9 N1 C8 C19 3.6(2) . . . . ?
C9 N1 C8 C6 -176.78(12) . . . . ?
C9 C17 C18 C20 -176.91(12) . . . . ?
C9 C17 C18 C19 4.83(19) . . . . ?
C39 N2 C33 C32 -1.8(2) . . . . ?
C39 N2 C33 C34 -179.81(12) . . . . ?
C33 N2 C39 C31 3.4(2) . . . . ?
C33 N2 C39 C40 -177.70(12) . . . . ?
C28 C30 C32 C33 -178.91(12) . . . . ?
C28 C30 C31 C39 -179.65(13) . . . . ?
C28 C29 C24 C25 -1.67(19) . . . . ?
C28 C29 C24 C23 177.89(13) . . . . ?
C28 C29 C20 C18 6.9(2) . . . . ?
C28 C29 C20 C21 -176.43(13) . . . . ?
C28 C27 C26 C25 0.3(2) . . . . ?
C30 C28 C29 C24 -171.18(12) . . . . ?
C30 C28 C29 C20 8.5(2) . . . . ?
C30 C28 C27 C26 172.15(13) . . . . ?
C32 C33 C34 N6 18.5(2) . . . . ?
C32 C33 C34 C42 -159.48(14) . . . . ?
C32 C30 C31 C39 -2.6(2) . . . . ?
C8 N1 C9 C10 178.79(11) . . . . ?
C8 N1 C9 C17 -2.3(2) . . . . ?
C10 N3 C12 C14 -148.69(14) . . . . ?
C10 C9 C17 C18 176.92(12) . . . . ?
C31 C39 C40 N4 -5.2(2) . . . . ?
C31 C39 C40 C41 174.74(14) . . . . ?
C31 C30 C32 C33 4.05(19) . . . . ?
C17 C9 C10 N3 18.38(19) . . . . ?
C17 C9 C10 C11 -161.32(13) . . . . ?
C17 C18 C20 C29 54.52(19) . . . . ?
C17 C18 C20 C21 -122.34(14) . . . . ?
C17 C18 C19 C8 -3.7(2) . . . . ?
C18 C20 C21 C22 174.59(13) . . . . ?
C29 C28 C30 C32 53.80(19) . . . . ?
C29 C28 C30 C31 -129.26(15) . . . . ?
C29 C28 C27 C26 -3.6(2) . . . . ?
C29 C24 C25 C26 -1.5(2) . . . . ?
C29 C24 C23 C22 -0.6(2) . . . . ?
C29 C20 C21 C22 -2.4(2) . . . . ?
C24 C29 C20 C18 -173.45(12) . . . . ?
C24 C29 C20 C21 3.27(19) . . . . ?
C24 C25 C26 C27 2.2(2) . . . . ?
C24 C23 C22 C21 1.6(2) . . . . ?
C20 C18 C19 C8 178.06(12) . . . . ?
C20 C29 C24 C25 178.60(13) . . . . ?
C20 C29 C24 C23 -1.84(19) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
C19 C8 C6 N5 0.4(2) . . . . ?
C19 C8 C6 C7 -178.21(15) . . . . ?
C19 C18 C20 C29 -127.29(15) . . . . ?
C19 C18 C20 C21 55.85(18) . . . . ?
C34 N6 C35 C016 -132.04(17) . . . . ?
C34 C33 C32 C30 176.02(12) . . . . ?
C27 C28 C30 C32 -121.71(14) . . . . ?
C27 C28 C30 C31 55.23(18) . . . . ?
C27 C28 C29 C24 4.13(19) . . . . ?
C27 C28 C29 C20 -176.17(13) . . . . ?
C25 C24 C23 C22 179.00(14) . . . . ?
C23 C24 C25 C26 178.91(14) . . . . ?
C40 N4 C43 C44 176.75(15) . . . . ?
C40 C39 C31 C30 179.94(13) . . . . ?
C6 N5 C5 C4 171.90(15) . . . . ?
C6 C8 C19 C18 179.83(13) . . . . ?
C12 N3 C10 C9 -179.60(13) . . . . ?
C12 N3 C10 C11 0.1(2) . . . . ?
C43 N4 C40 C39 -179.86(13) . . . . ?
C43 N4 C40 C41 0.2(2) . . . . ?
C5 N5 C6 C8 -177.05(14) . . . . ?
C5 N5 C6 C7 1.4(3) . . . . ?
C51 C52 C53 C54 -173.68(17) . . . . ?
C45 C44 C43 N4 -60.91(19) . . . . ?
C35 N6 C34 C33 -177.47(16) . . . . ?
C35 N6 C34 C42 0.3(3) . . . . ?
C47 C44 C43 N4 179.55(14) . . . . ?
C50 C51 C52 C53 -172.50(16) . . . . ?
C52 C51 C50 C49 -178.30(16) . . . . ?
C1 C4 C5 N5 -176.74(16) . . . . ?
C2 C4 C5 N5 64.79(19) . . . . ?
C48 C44 C43 N4 59.92(19) . . . . ?
C3 C4 C5 N5 -56.3(2) . . . . ?
C38 C016 C35 N6 -59.4(2) . . . . ?
C36 C016 C35 N6 -178.43(16) . . . . ?
C37 C016 C35 N6 62.7(2) . . . . ?


_olex2_exptl_crystal_mounting_method 'under polybutenes'
_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 1.388
_oxdiff_exptl_absorpt_empirical_full_min 0.389
####################################################################### 
# 
# 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_mv_ms100_first
_audit_block_doi                 10.5517/ccdc.csd.cc2c807x
_database_code_depnum_ccdc_archive 'CCDC 2182438'
loop_
_audit_author_name
_audit_author_address
'Michel Stephan'
;University of Hamburg
Germany
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-11-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H66 Cl Cu2 N6, C32 H12 B F23.97, 8(C3 H3)'
_chemical_formula_sum            'C104 H102 B Cl Cu2 F23.97 N6'
_chemical_formula_weight         2064.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.0607(19)
_cell_length_b                   18.845(3)
_cell_length_c                   19.069(3)
_cell_angle_alpha                93.893(2)
_cell_angle_beta                 99.600(2)
_cell_angle_gamma                94.627(2)
_cell_volume                     4948.9(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6923
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1673 before and 0.0478 after correction. The Ratio of minimum to maximum transmission is 0.7936. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2127
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 0.00 0.0150
-1.00 -1.00 0.00 0.0720
2.00 2.00 -1.00 0.0670
1.00 -1.00 -1.00 0.0100
-1.00 1.00 1.00 0.0930
1.00 -2.00 -2.00 0.0050
-1.00 2.00 2.00 0.0820
0.00 -2.00 -1.00 0.0420
0.00 2.00 1.00 0.0770
0.00 -1.00 -2.00 0.0200
0.00 1.00 2.00 0.0380
0.00 0.00 -1.00 0.0120
0.00 0.00 1.00 0.0160
-1.00 2.00 -2.00 0.0920
-2.00 -1.00 -1.00 0.0640
2.00 2.00 1.00 0.0550
2.00 1.00 1.00 0.0440

_exptl_crystal_preparation       benzene
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_unetI/netI     0.1416
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            74086
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.087
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11602
_reflns_number_total             22478
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1490
_refine_ls_number_reflns         22478
_refine_ls_number_restraints     460
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.023
_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)+(0.0399P)²+2.0196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1273
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C99-C97 \\sim C98-C108
 with sigma of 0.02
 C99-C101 \\sim C98-C100
 with sigma of 0.02
 C107-C97 \\sim C106-C108
 with sigma of 0.02
 C107-C105 \\sim C106-C104
 with sigma of 0.02
 C99-C107 \\sim C98-C106
 with sigma of 0.04
 C97-C105 \\sim C108-C104
 with sigma of 0.04
 C97-C101 \\sim C108-C100
 with sigma of 0.04
 C105-C101 \\sim C104-C100
 with sigma of 0.04
 C103-C105 \\sim C102-C104
 with sigma of 0.02
 C103-C101 \\sim C102-C100
 with sigma of 0.02
 C99-C103 \\sim C98-C102
 with sigma of 0.04
 C107-C103 \\sim C106-C102
 with sigma of 0.04
 C82-F30 \\sim C82-F29
 with sigma of 0.02
 C82-F32 \\sim C82-F31
 with sigma of 0.02
 C77-F24 \\sim C77-F25
 with sigma of 0.02
 C77-F28 \\sim C77-F23
 with sigma of 0.02
 C77-F26 \\sim C77-F27
 with sigma of 0.02
 F6-C80 \\sim F5-C80
 with sigma of 0.02
 C80-F4 \\sim C80-F3
 with sigma of 0.02
 F22-C76 \\sim F17-C76
 with sigma of 0.02
 F20-C76 \\sim F21-C76
 with sigma of 0.02
 F18-C76 \\sim F19-C76
 with sigma of 0.02
 F19-F21 \\sim F19-F17
 with sigma of 0.04
 C76-C67 \\sim C76-F19 \\sim C76-F21 \\sim C76-F17
 with sigma of 0.02
 F2-C80 \\sim F7-C80
 with sigma of 0.02
 F2-F6 \\sim F2-F4 \\sim F6-F4 \\sim F3-F7 \\sim F3-F5 \\sim F7-F5
 with sigma of 0.04
 C80-C64 \\sim C80-F2 \\sim C80-F6 \\sim C80-F4 \\sim C80-F3 \\sim C80-F7 \\sim
C80-F5
 with sigma of 0.02
 C82-F34 \\sim C82-F33
 with sigma of 0.02
 F31-F33 \\sim F32-F34 \\sim F30-F34 \\sim F33-F29
 with sigma of 0.04
 C82-F31 \\sim C82-F32 \\sim C82-F30 \\sim C82-F33 \\sim C82-F29 \\sim C82-F34
\\sim C82-C70
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F35 \\sim F36 \\sim F37 \\sim F38 \\sim F39 \\sim F40: within 0.1A with sigma
of 0.01 and sigma for terminal atoms of 0.01 within 0.1A
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C101) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C105) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F5) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F17)
\\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F32, F34, C82, F30, C70
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C66, C77, F26, F24, F28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C66, C77, F27, F23, F25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F4, F6, F2, C80, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F18, F20, F22, C76, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F20, F22, C76, F18, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F19, F21, C76, F17, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F31, F33, F29, C82, C70
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3, F7, F5, C80, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=
 1-FVAR(1)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=1-FVAR(2)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
 Sof(F38)=1-FVAR(3)
 Sof(F37)=FVAR(3)
 Sof(F35)=1-FVAR(4)
 Sof(F36)=FVAR(4)
 Sof(F40)=1-FVAR(5)
 Sof(F39)=FVAR(5)
 Sof(C100)=Sof(H100)=Sof(C98)=Sof(H98)=Sof(C108)=Sof(H108)=Sof(C106)=Sof(H106)=
 Sof(C104)=Sof(H104)=Sof(C102)=Sof(H102)=1-FVAR(6)
 Sof(C99)=Sof(H99)=Sof(C107)=Sof(H107)=Sof(C97)=Sof(H97)=Sof(C103)=Sof(H103)=
 Sof(C105)=Sof(H105)=Sof(C101)=Sof(H101)=FVAR(6)
 Sof(F19)=Sof(F21)=Sof(F17)=1-FVAR(7)
 Sof(F22)=Sof(F18)=Sof(F20)=FVAR(7)
 Sof(F31)=Sof(F29)=1-FVAR(8)
 Sof(F30)=Sof(F32)=Sof(F34)=FVAR(8)
 Sof(F3)=Sof(F5)=1-FVAR(9)
 Sof(F2)=Sof(F6)=Sof(F4)=FVAR(9)
 Sof(F23)=Sof(F25)=Sof(F27)=1-FVAR(10)
 Sof(F24)=Sof(F28)=Sof(F26)=FVAR(10)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C47(H47A,H47B), C15(H15A,H15B), C35(H35A,H35B)
6.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C61(H61), C62(H62), C9(H9), C57(H57), C11(H11), C43(H43), C63(H63),
 C58(H58), C72(H72), C75(H75), C23(H23), C73(H73), C60(H60), C59(H59), C31(H31),
  C21(H21), C74(H74), C22(H22), C92(H92), C91(H91), C25(H25), C27(H27),
 C90(H90), C26(H26), C94(H94), C95(H95), C032(H032), C038(H038), C039(H039),
 C85(H85), C93(H93), C03D(H03D), C03E(H03E), C86(H86), C87(H87), C84(H84),
 C88(H88), C03K(H03K), C89(H89), C99(H99), C107(H107), C97(H97), C103(H103),
 C105(H105), C101(H101), C100(H100), C98(H98), C108(H108), C106(H106),
 C104(H104), C102(H102)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C34(H34A,H34B,H34C), C49(H49A,H49B,
 H49C), C46(H46A,H46B,H46C), C2(H2A,H2B,H2C), C19(H19A,H19B,H19C), C1(H1A,H1B,
 H1C), C50(H50A,H50B,H50C), C17(H17A,H17B,H17C), C3(H3A,H3B,H3C), C51(H51A,H51B,
 H51C), C18(H18A,H18B,H18C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C40(H40A,
 H40B,H40C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C38(H38A,H38B,H38C)
;
_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 0.66537(3) 0.72562(2) 0.71035(2) 0.02446(12) Uani 1 1 d . . . . .
Cu2 Cu 0.46594(3) 0.72991(3) 0.65540(2) 0.02727(13) Uani 1 1 d . . . . .
Cl1 Cl 0.58887(6) 0.71129(5) 0.59817(4) 0.0255(2) Uani 1 1 d . . . . .
F9 F 0.76728(15) 0.40792(11) 0.92248(10) 0.0325(5) Uani 1 1 d . . . . .
F8 F 0.88040(15) 0.49323(12) 0.95697(11) 0.0432(6) Uani 1 1 d . . . . .
F12 F 0.76842(17) 0.06680(13) 0.91805(11) 0.0479(6) Uani 1 1 d . . . . .
F10 F 0.88964(17) 0.39201(14) 1.00127(10) 0.0523(7) Uani 1 1 d . . . . .
N2 N 0.41449(18) 0.73303(14) 0.74721(13) 0.0166(6) Uani 1 1 d . . . . .
F11 F 0.88430(17) 0.11852(15) 0.99437(11) 0.0562(7) Uani 1 1 d . . . . .
F15 F 1.13286(18) 0.02533(14) 0.73736(14) 0.0622(8) Uani 1 1 d . . . . .
N5 N 0.64978(19) 0.73006(15) 0.81216(13) 0.0174(6) Uani 1 1 d . . . . .
F16 F 1.21397(17) 0.10549(15) 0.81199(14) 0.0615(8) Uani 1 1 d . . . . .
N6 N 0.71272(19) 0.62454(15) 0.74618(14) 0.0210(7) Uani 1 1 d . . . . .
N3 N 0.43086(19) 0.61249(15) 0.67568(14) 0.0219(7) Uani 1 1 d . . . . .
N4 N 0.6819(2) 0.84179(16) 0.74534(15) 0.0269(7) Uani 1 1 d . . . . .
F14 F 1.16451(19) 0.00608(16) 0.84721(15) 0.0784(10) Uani 1 1 d . . . . .
N1 N 0.3972(2) 0.83985(15) 0.66460(14) 0.0262(7) Uani 1 1 d . . . . .
C12 C 0.3943(2) 0.79507(18) 0.77768(16) 0.0180(8) Uani 1 1 d . . . . .
C54 C 0.9258(2) 0.16938(17) 0.77952(16) 0.0174(8) Uani 1 1 d . . . . .
C32 C 0.6327(2) 0.79225(18) 0.84457(16) 0.0186(8) Uani 1 1 d . . . . .
C55 C 0.9212(2) 0.23612(18) 0.65547(16) 0.0179(8) Uani 1 1 d . . . . .
C44 C 0.6565(2) 0.67138(18) 0.84757(16) 0.0178(8) Uani 1 1 d . . . . .
C8 C 0.4159(2) 0.67475(18) 0.78393(16) 0.0162(8) Uani 1 1 d . . . . .
C56 C 0.7194(2) 0.29070(18) 0.69692(16) 0.0187(8) Uani 1 1 d . . . . .
H56 H 0.757601 0.334818 0.698032 0.022 Uiso 1 1 calc R U . . .
C61 C 0.9395(2) 0.29907(18) 0.62336(16) 0.0184(8) Uani 1 1 d . . . . .
H61 H 0.931285 0.343321 0.647556 0.022 Uiso 1 1 calc R U . . .
C62 C 1.0195(2) 0.34344(18) 0.78413(17) 0.0191(8) Uani 1 1 d . . . . .
H62 H 1.057472 0.324813 0.751680 0.023 Uiso 1 1 calc R U . . .
C53 C 0.7658(2) 0.22990(17) 0.71521(15) 0.0165(8) Uani 1 1 d . . . . .
F36 F 0.968(3) 0.4255(4) 0.5559(11) 0.071(11) Uani 0.34(3) 1 d . . P A 2
F39 F 1.053(2) 0.3655(6) 0.4832(11) 0.067(5) Uani 0.70(5) 1 d . . P A 1
C6 C 0.4255(2) 0.60663(18) 0.74126(17) 0.0185(8) Uani 1 1 d . . . . .
C9 C 0.4089(2) 0.67834(18) 0.85551(16) 0.0184(8) Uani 1 1 d . . . . .
H9 H 0.411563 0.636567 0.880732 0.022 Uiso 1 1 calc R U . . .
C57 C 0.7054(2) 0.16705(18) 0.71202(16) 0.0189(8) Uani 1 1 d . . . . .
H57 H 0.733696 0.124112 0.722857 0.023 Uiso 1 1 calc R U . . .
C11 C 0.3856(2) 0.80181(18) 0.84928(16) 0.0192(8) Uani 1 1 d . . . . .
H11 H 0.371042 0.845952 0.870209 0.023 Uiso 1 1 calc R U . . .
C45 C 0.6880(2) 0.61002(18) 0.80597(18) 0.0207(8) Uani 1 1 d . . . . .
C52 C 0.9277(2) 0.30816(17) 0.78492(16) 0.0171(8) Uani 1 1 d . . . . .
C66 C 0.6191(2) 0.28896(18) 0.67713(16) 0.0184(8) Uani 1 1 d . . . . .
C64 C 1.0573(2) 0.40413(18) 0.82843(17) 0.0205(8) Uani 1 1 d D . . . .
C10 C 0.3980(2) 0.74390(18) 0.89030(16) 0.0193(8) Uani 1 1 d . . . . .
C43 C 0.6343(2) 0.67051(19) 0.91567(17) 0.0221(8) Uani 1 1 d . . . . .
H43 H 0.639812 0.628813 0.940836 0.026 Uiso 1 1 calc R U . . .
C63 C 0.8787(2) 0.33714(17) 0.83692(16) 0.0184(8) Uani 1 1 d . . . . .
H63 H 0.816984 0.314904 0.840836 0.022 Uiso 1 1 calc R U . . .
C58 C 0.8811(2) 0.14503(18) 0.83481(17) 0.0209(8) Uani 1 1 d . . . . .
H58 H 0.823423 0.164733 0.842834 0.025 Uiso 1 1 calc R U . . .
C67 C 0.6044(2) 0.16488(17) 0.69339(16) 0.0177(8) Uani 1 1 d D . . . .
C30 C 0.6036(2) 0.73228(19) 0.94674(16) 0.0202(8) Uani 1 1 d . . . . .
C72 C 0.9820(2) 0.23609(19) 0.52060(17) 0.0248(9) Uani 1 1 d . . . . .
H72 H 1.004803 0.236248 0.476430 0.030 Uiso 1 1 calc R U . . .
C75 C 0.5607(2) 0.22577(18) 0.67520(16) 0.0183(8) Uani 1 1 d . . . . .
H75 H 0.492317 0.224308 0.661724 0.022 Uiso 1 1 calc R U . . .
C20 C 0.3926(3) 0.75129(18) 0.96810(17) 0.0215(8) Uani 1 1 d . . . . .
C13 C 0.3826(2) 0.85365(18) 0.72855(16) 0.0201(8) Uani 1 1 d . . . . .
C29 C 0.4719(3) 0.74347(18) 1.02471(17) 0.0227(8) Uani 1 1 d . . . . .
C23 C 0.3571(3) 0.75802(19) 1.10840(18) 0.0293(9) Uani 1 1 d . . . . .
H23 H 0.344259 0.760017 1.155832 0.035 Uiso 1 1 calc R U . . .
C73 C 1.0058(2) 0.43158(18) 0.87807(17) 0.0229(8) Uani 1 1 d . . . . .
H73 H 1.031009 0.473346 0.908306 0.027 Uiso 1 1 calc R U . . .
C60 C 0.9300(2) 0.17281(18) 0.61519(17) 0.0216(8) Uani 1 1 d . . . . .
H60 H 0.914081 0.128468 0.633319 0.026 Uiso 1 1 calc R U . . .
C59 C 1.0112(2) 0.13848(18) 0.77185(18) 0.0228(8) Uani 1 1 d . . . . .
H59 H 1.045663 0.153399 0.735793 0.027 Uiso 1 1 calc R U . . .
C31 C 0.6078(2) 0.79472(18) 0.91187(16) 0.0212(8) Uani 1 1 d . . . . .
H31 H 0.593841 0.838452 0.933992 0.025 Uiso 1 1 calc R U . . .
C65 C 0.9163(2) 0.39667(18) 0.88281(16) 0.0205(8) Uani 1 1 d . . . . .
C28 C 0.5694(3) 0.73208(19) 1.01650(17) 0.0239(8) Uani 1 1 d . . . . .
C68 C 0.9163(3) 0.09384(19) 0.87854(18) 0.0245(8) Uani 1 1 d . . . . .
C71 C 0.9690(2) 0.29951(19) 0.55745(17) 0.0222(8) Uani 1 1 d . . . . .
C36 C 0.8014(2) 0.90703(18) 0.68420(17) 0.0216(8) Uani 1 1 d . . . . .
C33 C 0.6446(2) 0.85419(19) 0.80168(18) 0.0226(8) Uani 1 1 d . . . . .
C21 C 0.3034(3) 0.76324(19) 0.98387(18) 0.0273(9) Uani 1 1 d . . . . .
H21 H 0.252417 0.769625 0.946015 0.033 Uiso 1 1 calc R U . . .
C70 C 0.9610(2) 0.17237(19) 0.54962(18) 0.0238(8) Uani 1 1 d D . . . .
C24 C 0.4508(3) 0.74644(18) 1.09606(17) 0.0252(9) Uani 1 1 d . . . . .
C48 C 0.8539(3) 0.5816(2) 0.69811(18) 0.0296(9) Uani 1 1 d . . . . .
C74 C 1.0003(3) 0.06354(19) 0.86868(19) 0.0287(9) Uani 1 1 d . . . . .
H74 H 1.024749 0.027926 0.897844 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3457(3) 0.53451(19) 0.57048(18) 0.0267(9) Uani 1 1 d . . . . .
C81 C 0.8636(3) 0.4223(2) 0.93996(18) 0.0290(9) Uani 1 1 d . . . . .
C22 C 0.2847(3) 0.76638(19) 1.05374(18) 0.0297(9) Uani 1 1 d . . . . .
H22 H 0.221860 0.774298 1.062844 0.036 Uiso 1 1 calc R U . . .
C69 C 1.0474(3) 0.08684(19) 0.81496(19) 0.0267(9) Uani 1 1 d . . . . .
C5 C 0.4391(3) 0.55229(19) 0.62587(17) 0.0253(9) Uani 1 1 d . . . . .
H5A H 0.452803 0.509984 0.652617 0.030 Uiso 1 1 calc R U . . .
H5B H 0.494082 0.563672 0.600905 0.030 Uiso 1 1 calc R U . . .
C92 C 0.4689(3) 0.5529(2) 1.0415(2) 0.0358(10) Uani 1 1 d . . . . .
H92 H 0.447577 0.589705 1.069945 0.043 Uiso 1 1 calc R U . . .
C83 C 0.9913(3) 0.3686(2) 0.5266(2) 0.0336(10) Uani 1 1 d . . . . .
C14 C 0.3477(3) 0.92202(19) 0.75570(18) 0.0315(9) Uani 1 1 d . . . . .
H14A H 0.383635 0.962758 0.739549 0.047 Uiso 1 1 calc R U . . .
H14B H 0.358458 0.925450 0.807981 0.047 Uiso 1 1 calc R U . . .
H14C H 0.278441 0.922376 0.737252 0.047 Uiso 1 1 calc R U . . .
C47 C 0.7449(2) 0.5704(2) 0.69900(18) 0.0281(9) Uani 1 1 d . . . . .
H47A H 0.708929 0.571816 0.649930 0.034 Uiso 1 1 calc R U . . .
H47B H 0.729469 0.522544 0.714912 0.034 Uiso 1 1 calc R U . . .
C91 C 0.4055(3) 0.5159(2) 0.9863(2) 0.0352(10) Uani 1 1 d . . . . .
H91 H 0.339959 0.526722 0.976980 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3802(3) 0.8731(2) 0.53737(18) 0.0310(9) Uani 1 1 d . . . . .
C7 C 0.4236(3) 0.53880(19) 0.77927(18) 0.0327(10) Uani 1 1 d . . . . .
H7A H 0.359011 0.527863 0.790868 0.049 Uiso 1 1 calc R U . . .
H7B H 0.471654 0.545276 0.823336 0.049 Uiso 1 1 calc R U . . .
H7C H 0.439045 0.499295 0.748223 0.049 Uiso 1 1 calc R U . . .
F37 F 0.9136(3) 0.3973(3) 0.5015(5) 0.059(3) Uani 0.637(15) 1 d . . P A 1
C25 C 0.5244(3) 0.7372(2) 1.15424(18) 0.0371(11) Uani 1 1 d . . . . .
H25 H 0.510330 0.740303 1.201318 0.045 Uiso 1 1 calc R U . . .
C27 C 0.6366(3) 0.7215(2) 1.07497(18) 0.0340(10) Uani 1 1 d . . . . .
H27 H 0.700075 0.712225 1.068441 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3732(3) 0.8942(2) 0.61367(18) 0.0367(10) Uani 1 1 d . . . . .
H15A H 0.417027 0.938113 0.629869 0.044 Uiso 1 1 calc R U . . .
H15B H 0.306280 0.906093 0.615438 0.044 Uiso 1 1 calc R U . . .
C90 C 0.4359(3) 0.4633(2) 0.94435(19) 0.0369(11) Uani 1 1 d . . . . .
H90 H 0.391931 0.438179 0.905751 0.044 Uiso 1 1 calc R U . . .
F13 F 0.8865(2) 0.00909(15) 0.95917(16) 0.0906(11) Uani 1 1 d . . . . .
C26 C 0.6143(3) 0.7239(2) 1.14398(18) 0.0419(11) Uani 1 1 d . . . . .
H26 H 0.662274 0.716238 1.183419 0.050 Uiso 1 1 calc R U . . .
B1 B 0.8845(3) 0.2352(2) 0.73331(19) 0.0174(9) Uani 1 1 d . . . . .
C34 C 0.6146(3) 0.9243(2) 0.8286(2) 0.0388(10) Uani 1 1 d . . . . .
H34A H 0.667002 0.948408 0.864901 0.058 Uiso 1 1 calc R U . . .
H34B H 0.556176 0.915773 0.849683 0.058 Uiso 1 1 calc R U . . .
H34C H 0.601237 0.954425 0.788891 0.058 Uiso 1 1 calc R U . . .
C49 C 0.8812(3) 0.6557(2) 0.6765(2) 0.0397(11) Uani 1 1 d . . . . .
H49A H 0.841879 0.662631 0.630377 0.060 Uiso 1 1 calc R U . . .
H49B H 0.949923 0.660446 0.672437 0.060 Uiso 1 1 calc R U . . .
H49C H 0.869270 0.691801 0.712685 0.060 Uiso 1 1 calc R U . . .
C79 C 1.1385(3) 0.0559(2) 0.8031(2) 0.0405(11) Uani 1 1 d . . . . .
C46 C 0.6911(3) 0.5396(2) 0.8386(2) 0.0415(11) Uani 1 1 d . . . . .
H46A H 0.625778 0.522340 0.845024 0.062 Uiso 1 1 calc R U . . .
H46B H 0.734254 0.545856 0.884993 0.062 Uiso 1 1 calc R U . . .
H46C H 0.715347 0.504833 0.806964 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2635(3) 0.5073(2) 0.6073(2) 0.0368(10) Uani 1 1 d . . . . .
H2A H 0.279331 0.462998 0.628786 0.055 Uiso 1 1 calc R U . . .
H2B H 0.203606 0.498028 0.572192 0.055 Uiso 1 1 calc R U . . .
H2C H 0.254670 0.543341 0.644590 0.055 Uiso 1 1 calc R U . . .
C94 C 0.5485(4) 0.0545(2) 0.9717(2) 0.0485(12) Uani 1 1 d . . . . .
H94 H 0.581893 0.092293 0.952303 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3405(3) 0.9312(2) 0.49213(19) 0.0396(11) Uani 1 1 d . . . . .
H19A H 0.271337 0.932664 0.493594 0.059 Uiso 1 1 calc R U . . .
H19B H 0.349388 0.920855 0.442702 0.059 Uiso 1 1 calc R U . . .
H19C H 0.375218 0.977590 0.510984 0.059 Uiso 1 1 calc R U . . .
C1 C 0.3655(3) 0.4756(2) 0.51661(19) 0.0419(11) Uani 1 1 d . . . . .
H1A H 0.413263 0.494741 0.489115 0.063 Uiso 1 1 calc R U . . .
H1B H 0.305131 0.458580 0.484149 0.063 Uiso 1 1 calc R U . . .
H1C H 0.390725 0.435804 0.542186 0.063 Uiso 1 1 calc R U . . .
C50 C 0.9113(3) 0.5716(2) 0.7719(2) 0.0452(12) Uani 1 1 d . . . . .
H50A H 0.893682 0.605803 0.807468 0.068 Uiso 1 1 calc R U . . .
H50B H 0.980824 0.579660 0.771049 0.068 Uiso 1 1 calc R U . . .
H50C H 0.896108 0.522831 0.784304 0.068 Uiso 1 1 calc R U . . .
C95 C 0.5986(3) 0.0139(2) 1.0195(2) 0.0465(12) Uani 1 1 d . . . . .
H95 H 0.666905 0.023353 1.032751 0.056 Uiso 1 1 calc R U . . .
C032 C 0.8614(3) 0.8226(3) 0.9284(2) 0.0471(12) Uani 1 1 d . . . . .
H032 H 0.842173 0.859033 0.898404 0.056 Uiso 1 1 calc R U . . .
C17 C 0.3278(3) 0.8015(2) 0.51001(19) 0.0441(11) Uani 1 1 d . . . . .
H17A H 0.357785 0.764348 0.537255 0.066 Uiso 1 1 calc R U . . .
H17B H 0.331712 0.791975 0.459451 0.066 Uiso 1 1 calc R U . . .
H17C H 0.259713 0.801266 0.515480 0.066 Uiso 1 1 calc R U . . .
C3 C 0.3193(3) 0.6003(2) 0.53207(19) 0.0410(11) Uani 1 1 d . . . . .
H3A H 0.302453 0.636652 0.566018 0.061 Uiso 1 1 calc R U . . .
H3B H 0.263752 0.587174 0.493689 0.061 Uiso 1 1 calc R U . . .
H3C H 0.374640 0.619566 0.511785 0.061 Uiso 1 1 calc R U . . .
C35 C 0.6985(3) 0.8977(2) 0.6982(2) 0.0528(13) Uani 1 1 d . . . . .
H35A H 0.682285 0.943512 0.719697 0.063 Uiso 1 1 calc R U . . .
H35B H 0.653998 0.886257 0.652097 0.063 Uiso 1 1 calc R U . . .
C51 C 0.8779(3) 0.5242(2) 0.6443(2) 0.0468(12) Uani 1 1 d . . . . .
H51A H 0.858279 0.476732 0.657995 0.070 Uiso 1 1 calc R U . . .
H51B H 0.947751 0.528688 0.644011 0.070 Uiso 1 1 calc R U . . .
H51C H 0.842927 0.530531 0.596520 0.070 Uiso 1 1 calc R U . . .
C038 C 0.8834(3) 0.7777(2) 1.0424(2) 0.0484(12) Uani 1 1 d . . . . .
H038 H 0.879845 0.783332 1.091731 0.058 Uiso 1 1 calc R U . . .
C039 C 0.8536(3) 0.8296(2) 0.9984(2) 0.0482(12) Uani 1 1 d . . . . .
H039 H 0.827516 0.870265 1.017174 0.058 Uiso 1 1 calc R U . . .
C85 C 0.2141(3) 0.2325(3) 0.6729(2) 0.0493(12) Uani 1 1 d . . . . .
H85 H 0.189291 0.234677 0.716332 0.059 Uiso 1 1 calc R U . . .
C93 C 0.4494(4) 0.0405(2) 0.9517(2) 0.0471(12) Uani 1 1 d . . . . .
H93 H 0.414510 0.068227 0.918255 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4885(3) 0.8716(3) 0.5306(2) 0.0583(14) Uani 1 1 d . . . . .
H18A H 0.522053 0.919506 0.543320 0.087 Uiso 1 1 calc R U . . .
H18B H 0.493409 0.856093 0.481288 0.087 Uiso 1 1 calc R U . . .
H18C H 0.518462 0.838163 0.562780 0.087 Uiso 1 1 calc R U . . .
C03D C 0.9178(3) 0.7187(3) 1.0154(2) 0.0551(13) Uani 1 1 d . . . . .
H03D H 0.936660 0.682413 1.045600 0.066 Uiso 1 1 calc R U . . .
C03E C 0.8970(3) 0.7631(3) 0.9005(2) 0.0605(15) Uani 1 1 d . . . . .
H03E H 0.901963 0.757993 0.851419 0.073 Uiso 1 1 calc R U . . .
C86 C 0.2391(4) 0.1690(3) 0.6456(2) 0.0608(14) Uani 1 1 d . . . . .
H86 H 0.231311 0.127067 0.669838 0.073 Uiso 1 1 calc R U . . .
C87 C 0.2755(3) 0.1659(3) 0.5826(2) 0.0642(15) Uani 1 1 d . . . . .
H87 H 0.292378 0.121897 0.562921 0.077 Uiso 1 1 calc R U . . .
C84 C 0.2246(3) 0.2919(3) 0.6387(3) 0.0697(16) Uani 1 1 d . . . . .
H84 H 0.206277 0.335594 0.657745 0.084 Uiso 1 1 calc R U . . .
C88 C 0.2872(4) 0.2282(4) 0.5486(3) 0.073(2) Uani 1 1 d . . . . .
H88 H 0.313379 0.227475 0.505703 0.088 Uiso 1 1 calc R U . . .
C03K C 0.9254(4) 0.7110(3) 0.9447(3) 0.0669(15) Uani 1 1 d . . . . .
H03K H 0.950397 0.669750 0.926133 0.080 Uiso 1 1 calc R U . . .
C89 C 0.2610(4) 0.2899(4) 0.5770(4) 0.087(2) Uani 1 1 d . . . . .
H89 H 0.268170 0.332431 0.553593 0.104 Uiso 1 1 calc R U . . .
C39 C 0.8284(10) 0.9797(8) 0.6598(9) 0.033(4) Uani 0.399(16) 1 d . . P B 1
H39A H 0.776521 0.991627 0.622589 0.049 Uiso 0.399(16) 1 calc R U P B 1
H39B H 0.888765 0.978662 0.640547 0.049 Uiso 0.399(16) 1 calc R U P B 1
H39C H 0.837388 1.015847 0.700343 0.049 Uiso 0.399(16) 1 calc R U P B 1
C42 C 0.8819(8) 0.8959(10) 0.7496(7) 0.042(4) Uani 0.399(16) 1 d . . P B 1
H42A H 0.880852 0.932459 0.788450 0.062 Uiso 0.399(16) 1 calc R U P B 1
H42B H 0.945544 0.899764 0.734982 0.062 Uiso 0.399(16) 1 calc R U P B 1
H42C H 0.869231 0.848411 0.766043 0.062 Uiso 0.399(16) 1 calc R U P B 1
C40 C 0.8006(7) 0.9583(5) 0.6237(6) 0.034(3) Uani 0.601(16) 1 d . . P B 2
H40A H 0.764005 0.934136 0.579046 0.051 Uiso 0.601(16) 1 calc R U P B 2
H40B H 0.867233 0.971957 0.617588 0.051 Uiso 0.601(16) 1 calc R U P B 2
H40C H 0.769912 1.001171 0.636319 0.051 Uiso 0.601(16) 1 calc R U P B 2
C37 C 0.8587(7) 0.9425(7) 0.7523(4) 0.046(3) Uani 0.601(16) 1 d . . P B 2
H37A H 0.829675 0.985886 0.765707 0.069 Uiso 0.601(16) 1 calc R U P B 2
H37B H 0.925514 0.955112 0.745900 0.069 Uiso 0.601(16) 1 calc R U P B 2
H37C H 0.858554 0.909770 0.790135 0.069 Uiso 0.601(16) 1 calc R U P B 2
C41 C 0.801(2) 0.8480(10) 0.6297(15) 0.062(8) Uani 0.44(3) 1 d . . P B 1
H41A H 0.775923 0.803299 0.646589 0.092 Uiso 0.44(3) 1 calc R U P B 1
H41B H 0.866523 0.843957 0.620569 0.092 Uiso 0.44(3) 1 calc R U P B 1
H41C H 0.758575 0.857339 0.585478 0.092 Uiso 0.44(3) 1 calc R U P B 1
C38 C 0.8455(9) 0.8386(5) 0.6623(8) 0.030(3) Uani 0.56(3) 1 d . . P B 2
H38A H 0.856555 0.809614 0.703140 0.045 Uiso 0.56(3) 1 calc R U P B 2
H38B H 0.907250 0.851376 0.646809 0.045 Uiso 0.56(3) 1 calc R U P B 2
H38C H 0.800837 0.811245 0.623000 0.045 Uiso 0.56(3) 1 calc R U P B 2
F38 F 0.9365(7) 0.3696(5) 0.4545(6) 0.051(4) Uani 0.363(15) 1 d . . P A 2
F35 F 1.0377(8) 0.4192(3) 0.5807(3) 0.044(2) Uani 0.66(3) 1 d . . P A 1
F40 F 1.0780(13) 0.3777(17) 0.513(3) 0.052(8) Uani 0.30(5) 1 d . U P A 2
C78 C 0.8650(3) 0.0720(2) 0.9371(2) 0.0376(10) Uani 1 1 d . . . . .
C77 C 0.5725(3) 0.3553(2) 0.6602(2) 0.0331(9) Uani 1 1 d D . . . .
C99 C 1.1667(11) 0.6781(9) 0.7358(11) 0.047(4) Uani 0.507(16) 1 d D U P C 1
H99 H 1.185677 0.631357 0.728458 0.057 Uiso 0.507(16) 1 calc R U P C 1
C107 C 1.1372(15) 0.7907(12) 0.6919(12) 0.072(6) Uani 0.507(16) 1 d D U P C 1
H107 H 1.137923 0.822772 0.655620 0.086 Uiso 0.507(16) 1 calc R U P C 1
C97 C 1.1649(15) 0.7227(15) 0.6806(9) 0.068(6) Uani 0.507(16) 1 d D U P C 1
H97 H 1.182214 0.706948 0.636466 0.082 Uiso 0.507(16) 1 calc R U P C 1
C103 C 1.1116(11) 0.7679(12) 0.8103(9) 0.056(4) Uani 0.507(16) 1 d D U P C 1
H103 H 1.093197 0.783703 0.854087 0.067 Uiso 0.507(16) 1 calc R U P C 1
C105 C 1.1085(12) 0.8127(8) 0.7552(13) 0.058(5) Uani 0.507(16) 1 d D U P C 1
H105 H 1.086561 0.858714 0.761090 0.069 Uiso 0.507(16) 1 calc R U P C 1
C101 C 1.1420(11) 0.6986(9) 0.8012(9) 0.052(4) Uani 0.507(16) 1 d D U P C 1
H101 H 1.145503 0.667296 0.838402 0.062 Uiso 0.507(16) 1 calc R U P C 1
C100 C 1.1583(11) 0.6789(10) 0.7660(12) 0.047(4) Uani 0.493(16) 1 d D U P C 2
H100 H 1.175638 0.633828 0.780837 0.056 Uiso 0.493(16) 1 calc R U P C 2
C98 C 1.1692(11) 0.6994(8) 0.6992(11) 0.042(4) Uani 0.493(16) 1 d D U P C 2
H98 H 1.192055 0.666048 0.667808 0.050 Uiso 0.493(16) 1 calc R U P C 2
C108 C 1.1488(11) 0.7656(12) 0.6748(8) 0.046(4) Uani 0.493(16) 1 d D U P C 2
H108 H 1.156836 0.777172 0.628309 0.055 Uiso 0.493(16) 1 calc R U P C 2
C106 C 1.1165(10) 0.8134(8) 0.7215(11) 0.045(4) Uani 0.493(16) 1 d D U P C 2
H106 H 1.103504 0.859627 0.707797 0.054 Uiso 0.493(16) 1 calc R U P C 2
C104 C 1.1028(11) 0.7944(9) 0.7884(9) 0.043(4) Uani 0.493(16) 1 d D U P C 2
H104 H 1.080497 0.828251 0.819618 0.052 Uiso 0.493(16) 1 calc R U P C 2
C102 C 1.1204(13) 0.7277(13) 0.8113(8) 0.056(5) Uani 0.493(16) 1 d D U P C 2
H102 H 1.107354 0.715076 0.856352 0.068 Uiso 0.493(16) 1 calc R U P C 2
F22 F 0.57994(17) 0.03905(11) 0.67321(14) 0.0422(8) Uani 0.945(4) 1 d D U P D 1
F18 F 0.5362(3) 0.08530(17) 0.76446(15) 0.0752(13) Uani 0.945(4) 1 d D U P D 1
F20 F 0.4546(2) 0.09479(15) 0.6622(2) 0.0803(14) Uani 0.945(4) 1 d D U P D 1
C76 C 0.5447(3) 0.0977(2) 0.6971(2) 0.0313(9) Uani 1 1 d D . . . .
F19 F 0.4683(19) 0.110(2) 0.7287(19) 0.027(8) Uani 0.055(4) 1 d D U P D 2
F21 F 0.496(3) 0.081(3) 0.6293(11) 0.036(9) Uani 0.055(4) 1 d D U P D 2
F17 F 0.587(3) 0.049(2) 0.738(3) 0.057(11) Uani 0.055(4) 1 d D U P D 2
C82 C 0.9726(3) 0.1045(2) 0.5104(2) 0.0374(10) Uani 1 1 d D . . . .
F30 F 1.0609(9) 0.0974(13) 0.5002(13) 0.094(7) Uani 0.354(15) 1 d D . P E 1
F32 F 0.9329(9) 0.0495(4) 0.5303(6) 0.039(3) Uani 0.354(15) 1 d D . P E 1
F34 F 0.9252(15) 0.1037(5) 0.4390(4) 0.079(5) Uani 0.354(15) 1 d D . P E 1
F31 F 1.0029(11) 0.0542(3) 0.5568(4) 0.092(4) Uani 0.646(15) 1 d D . P E 2
F33 F 0.8936(4) 0.0734(6) 0.4709(7) 0.129(6) Uani 0.644(19) 1 d D U . E 2
F29 F 1.0397(6) 0.1072(6) 0.4726(4) 0.053(2) Uani 0.646(15) 1 d D . P E 2
F2 F 1.1834(2) 0.49579(18) 0.86688(18) 0.0570(11) Uani 0.907(6) 1 d D . P F 1
F6 F 1.1491(2) 0.4674(2) 0.75668(15) 0.0642(13) Uani 0.907(6) 1 d D . P F 1
C80 C 1.1516(3) 0.4399(2) 0.8208(2) 0.0343(9) Uani 1 1 d D . . . .
F4 F 1.22090(19) 0.39634(16) 0.8233(2) 0.0660(13) Uani 0.907(6) 1 d D . P F 1
F3 F 1.2128(16) 0.4243(17) 0.8822(11) 0.058(8) Uani 0.093(6) 1 d D U P F 2
F7 F 1.160(3) 0.5105(8) 0.822(2) 0.070(14) Uani 0.065(8) 1 d D . . F 2
F5 F 1.1961(19) 0.4135(16) 0.7692(13) 0.054(8) Uani 0.093(6) 1 d D U P F 2
F24 F 0.6327(12) 0.4076(9) 0.6485(9) 0.048(3) Uani 0.605(19) 1 d D . P G 1
F28 F 0.5126(6) 0.3434(3) 0.5923(3) 0.048(2) Uani 0.605(19) 1 d D . P G 1
F26 F 0.5155(8) 0.3751(5) 0.7016(6) 0.062(3) Uani 0.605(19) 1 d D . P G 1
F23 F 0.6221(19) 0.4034(14) 0.6311(14) 0.050(5) Uani 0.395(19) 1 d D . P G 2
F25 F 0.5785(14) 0.3970(5) 0.7290(5) 0.054(4) Uani 0.395(19) 1 d D . P G 2
F27 F 0.4834(7) 0.3482(5) 0.6375(14) 0.091(8) Uani 0.395(19) 1 d D . P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.8347(7) . ?
Cu1 Cl1 2.2166(9) . ?
Cu1 N5 1.987(3) . ?
Cu1 N6 2.184(3) . ?
Cu1 N4 2.227(3) . ?
Cu2 Cl1 2.2308(10) . ?
Cu2 N2 2.002(3) . ?
Cu2 N3 2.301(3) . ?
Cu2 N1 2.364(3) . ?
F9 C81 1.340(4) . ?
F8 C81 1.346(4) . ?
F12 C78 1.340(4) . ?
F10 C81 1.345(4) . ?
N2 C12 1.342(4) . ?
N2 C8 1.342(4) . ?
F11 C78 1.330(4) . ?
F15 C79 1.331(5) . ?
N5 C32 1.345(4) . ?
N5 C44 1.336(4) . ?
F16 C79 1.337(5) . ?
N6 C45 1.286(4) . ?
N6 C47 1.463(4) . ?
N3 C6 1.277(4) . ?
N3 C5 1.454(4) . ?
N4 C33 1.288(4) . ?
N4 C35 1.459(4) . ?
F14 C79 1.334(4) . ?
N1 C13 1.283(4) . ?
N1 C15 1.479(4) . ?
C12 C11 1.389(4) . ?
C12 C13 1.497(4) . ?
C54 C58 1.398(4) . ?
C54 C59 1.401(4) . ?
C54 B1 1.657(5) . ?
C32 C31 1.384(4) . ?
C32 C33 1.484(4) . ?
C55 C61 1.396(4) . ?
C55 C60 1.400(4) . ?
C55 B1 1.652(5) . ?
C44 C45 1.497(4) . ?
C44 C43 1.386(4) . ?
C8 C6 1.500(4) . ?
C8 C9 1.382(4) . ?
C56 H56 0.9500 . ?
C56 C53 1.400(4) . ?
C56 C66 1.395(4) . ?
C61 H61 0.9500 . ?
C61 C71 1.389(4) . ?
C62 H62 0.9500 . ?
C62 C52 1.406(4) . ?
C62 C64 1.388(4) . ?
C53 C57 1.392(4) . ?
C53 B1 1.640(5) . ?
F36 C83 1.268(11) . ?
F39 C83 1.293(10) . ?
C6 C7 1.512(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(4) . ?
C57 H57 0.9500 . ?
C57 C67 1.402(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(4) . ?
C45 C46 1.503(5) . ?
C52 C63 1.403(4) . ?
C52 B1 1.646(5) . ?
C66 C75 1.386(4) . ?
C66 C77 1.487(5) . ?
C64 C73 1.382(4) . ?
C64 C80 1.473(5) . ?
C10 C20 1.496(4) . ?
C43 H43 0.9500 . ?
C43 C30 1.402(5) . ?
C63 H63 0.9500 . ?
C63 C65 1.386(4) . ?
C58 H58 0.9500 . ?
C58 C68 1.385(4) . ?
C67 C75 1.383(4) . ?
C67 C76 1.474(4) . ?
C30 C31 1.392(4) . ?
C30 C28 1.488(4) . ?
C72 H72 0.9500 . ?
C72 C71 1.385(5) . ?
C72 C70 1.387(5) . ?
C75 H75 0.9500 . ?
C20 C29 1.442(5) . ?
C20 C21 1.369(5) . ?
C13 C14 1.505(5) . ?
C29 C28 1.437(5) . ?
C29 C24 1.439(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.408(5) . ?
C23 C22 1.357(5) . ?
C73 H73 0.9500 . ?
C73 C65 1.392(5) . ?
C60 H60 0.9500 . ?
C60 C70 1.391(4) . ?
C59 H59 0.9500 . ?
C59 C69 1.390(5) . ?
C31 H31 0.9500 . ?
C65 C81 1.492(5) . ?
C28 C27 1.373(5) . ?
C68 C74 1.387(5) . ?
C68 C78 1.490(5) . ?
C71 C83 1.495(5) . ?
C36 C35 1.513(5) . ?
C36 C39 1.517(13) . ?
C36 C42 1.576(11) . ?
C36 C40 1.554(9) . ?
C36 C37 1.494(8) . ?
C36 C41 1.468(13) . ?
C36 C38 1.538(10) . ?
C33 C34 1.502(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(4) . ?
C70 C82 1.472(5) . ?
C24 C25 1.416(5) . ?
C48 C47 1.533(5) . ?
C48 C49 1.520(5) . ?
C48 C50 1.532(5) . ?
C48 C51 1.537(5) . ?
C74 H74 0.9500 . ?
C74 C69 1.386(5) . ?
C4 C5 1.539(5) . ?
C4 C2 1.522(5) . ?
C4 C1 1.535(5) . ?
C4 C3 1.524(5) . ?
C22 H22 0.9500 . ?
C69 C79 1.494(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C92 H92 0.9500 . ?
C92 C91 1.370(5) . ?
C92 C90 1.383(5) 2_667 ?
C83 F37 1.294(6) . ?
C83 F38 1.462(10) . ?
C83 F35 1.393(7) . ?
C83 F40 1.29(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C91 H91 0.9500 . ?
C91 C90 1.371(5) . ?
C16 C15 1.504(5) . ?
C16 C19 1.524(5) . ?
C16 C17 1.502(5) . ?
C16 C18 1.552(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.351(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.401(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C90 H90 0.9500 . ?
F13 C78 1.325(4) . ?
C26 H26 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C94 H94 0.9500 . ?
C94 C95 1.372(6) . ?
C94 C93 1.380(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C95 H95 0.9500 . ?
C95 C93 1.378(6) 2_657 ?
C032 H032 0.9500 . ?
C032 C039 1.358(6) . ?
C032 C03E 1.373(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C038 H038 0.9500 . ?
C038 C039 1.376(5) . ?
C038 C03D 1.351(6) . ?
C039 H039 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.369(6) . ?
C85 C84 1.343(6) . ?
C93 H93 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C03D H03D 0.9500 . ?
C03D C03K 1.369(6) . ?
C03E H03E 0.9500 . ?
C03E C03K 1.377(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.381(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.392(7) . ?
C84 H84 0.9500 . ?
C84 C89 1.357(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.354(8) . ?
C03K H03K 0.9500 . ?
C89 H89 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C77 F24 1.302(11) . ?
C77 F28 1.415(6) . ?
C77 F26 1.274(6) . ?
C77 F23 1.308(15) . ?
C77 F25 1.470(10) . ?
C77 F27 1.248(8) . ?
C99 H99 0.9500 . ?
C99 C97 1.389(17) . ?
C99 C101 1.386(15) . ?
C107 H107 0.9500 . ?
C107 C97 1.381(18) . ?
C107 C105 1.384(16) . ?
C97 H97 0.9500 . ?
C103 H103 0.9500 . ?
C103 C105 1.389(15) . ?
C103 C101 1.415(16) . ?
C105 H105 0.9500 . ?
C101 H101 0.9500 . ?
C100 H100 0.9500 . ?
C100 C98 1.385(16) . ?
C100 C102 1.415(16) . ?
C98 H98 0.9500 . ?
C98 C108 1.395(18) . ?
C108 H108 0.9500 . ?
C108 C106 1.380(17) . ?
C106 H106 0.9500 . ?
C106 C104 1.388(15) . ?
C104 H104 0.9500 . ?
C104 C102 1.385(16) . ?
C102 H102 0.9500 . ?
F22 C76 1.331(4) . ?
F18 C76 1.344(4) . ?
F20 C76 1.323(4) . ?
C76 F19 1.342(15) . ?
C76 F21 1.360(15) . ?
C76 F17 1.349(15) . ?
C82 F30 1.303(11) . ?
C82 F32 1.250(7) . ?
C82 F34 1.412(9) . ?
C82 F31 1.386(7) . ?
C82 F33 1.305(6) . ?
C82 F29 1.278(7) . ?
F2 C80 1.323(4) . ?
F6 C80 1.355(4) . ?
C80 F4 1.321(4) . ?
C80 F3 1.397(13) . ?
C80 F7 1.325(14) . ?
C80 F5 1.340(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 Cu2 50.62(3) . . ?
Cl1 Cu1 N4 108.19(7) . . ?
N5 Cu1 Cu2 95.38(8) . . ?
N5 Cu1 Cl1 145.28(8) . . ?
N5 Cu1 N6 76.14(10) . . ?
N5 Cu1 N4 75.32(11) . . ?
N6 Cu1 Cu2 117.68(7) . . ?
N6 Cu1 Cl1 110.79(7) . . ?
N6 Cu1 N4 140.59(10) . . ?
N4 Cu1 Cu2 91.59(7) . . ?
Cl1 Cu2 Cu1 50.18(3) . . ?
Cl1 Cu2 N3 96.26(7) . . ?
Cl1 Cu2 N1 124.32(7) . . ?
N2 Cu2 Cu1 99.16(8) . . ?
N2 Cu2 Cl1 148.33(8) . . ?
N2 Cu2 N3 74.52(10) . . ?
N2 Cu2 N1 73.93(10) . . ?
N3 Cu2 Cu1 92.08(7) . . ?
N3 Cu2 N1 138.64(10) . . ?
N1 Cu2 Cu1 118.79(7) . . ?
Cu1 Cl1 Cu2 79.19(3) . . ?
C12 N2 Cu2 120.7(2) . . ?
C8 N2 Cu2 118.7(2) . . ?
C8 N2 C12 119.7(3) . . ?
C32 N5 Cu1 119.5(2) . . ?
C44 N5 Cu1 119.7(2) . . ?
C44 N5 C32 120.9(3) . . ?
C45 N6 Cu1 113.1(2) . . ?
C45 N6 C47 122.0(3) . . ?
C47 N6 Cu1 122.9(2) . . ?
C6 N3 Cu2 110.9(2) . . ?
C6 N3 C5 123.5(3) . . ?
C5 N3 Cu2 123.8(2) . . ?
C33 N4 Cu1 111.3(2) . . ?
C33 N4 C35 121.6(3) . . ?
C35 N4 Cu1 123.5(3) . . ?
C13 N1 Cu2 109.9(2) . . ?
C13 N1 C15 116.8(3) . . ?
C15 N1 Cu2 133.2(2) . . ?
N2 C12 C11 120.8(3) . . ?
N2 C12 C13 114.6(3) . . ?
C11 C12 C13 124.6(3) . . ?
C58 C54 C59 114.6(3) . . ?
C58 C54 B1 121.2(3) . . ?
C59 C54 B1 124.0(3) . . ?
N5 C32 C31 120.6(3) . . ?
N5 C32 C33 113.5(3) . . ?
C31 C32 C33 125.9(3) . . ?
C61 C55 C60 115.6(3) . . ?
C61 C55 B1 122.7(3) . . ?
C60 C55 B1 121.6(3) . . ?
N5 C44 C45 113.2(3) . . ?
N5 C44 C43 120.9(3) . . ?
C43 C44 C45 125.8(3) . . ?
N2 C8 C6 114.8(3) . . ?
N2 C8 C9 121.8(3) . . ?
C9 C8 C6 123.5(3) . . ?
C53 C56 H56 118.7 . . ?
C66 C56 H56 118.7 . . ?
C66 C56 C53 122.5(3) . . ?
C55 C61 H61 118.7 . . ?
C71 C61 C55 122.6(3) . . ?
C71 C61 H61 118.7 . . ?
C52 C62 H62 118.4 . . ?
C64 C62 H62 118.4 . . ?
C64 C62 C52 123.2(3) . . ?
C56 C53 B1 119.6(3) . . ?
C57 C53 C56 115.7(3) . . ?
C57 C53 B1 124.6(3) . . ?
N3 C6 C8 115.6(3) . . ?
N3 C6 C7 127.3(3) . . ?
C8 C6 C7 117.0(3) . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(3) . . ?
C10 C9 H9 120.3 . . ?
C53 C57 H57 118.8 . . ?
C53 C57 C67 122.3(3) . . ?
C67 C57 H57 118.8 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
N6 C45 C44 115.2(3) . . ?
N6 C45 C46 127.0(3) . . ?
C44 C45 C46 117.8(3) . . ?
C62 C52 B1 122.8(3) . . ?
C63 C52 C62 114.5(3) . . ?
C63 C52 B1 122.5(3) . . ?
C56 C66 C77 120.7(3) . . ?
C75 C66 C56 120.6(3) . . ?
C75 C66 C77 118.7(3) . . ?
C62 C64 C80 119.3(3) . . ?
C73 C64 C62 120.3(3) . . ?
C73 C64 C80 120.4(3) . . ?
C9 C10 C20 121.6(3) . . ?
C11 C10 C9 117.8(3) . . ?
C11 C10 C20 120.5(3) . . ?
C44 C43 H43 120.6 . . ?
C44 C43 C30 118.8(3) . . ?
C30 C43 H43 120.6 . . ?
C52 C63 H63 118.5 . . ?
C65 C63 C52 123.1(3) . . ?
C65 C63 H63 118.5 . . ?
C54 C58 H58 118.1 . . ?
C68 C58 C54 123.8(3) . . ?
C68 C58 H58 118.1 . . ?
C57 C67 C76 119.2(3) . . ?
C75 C67 C57 120.6(3) . . ?
C75 C67 C76 120.1(3) . . ?
C43 C30 C28 121.0(3) . . ?
C31 C30 C43 118.7(3) . . ?
C31 C30 C28 120.3(3) . . ?
C71 C72 H72 120.7 . . ?
C71 C72 C70 118.5(3) . . ?
C70 C72 H72 120.7 . . ?
C66 C75 H75 120.9 . . ?
C67 C75 C66 118.3(3) . . ?
C67 C75 H75 120.9 . . ?
C29 C20 C10 124.6(3) . . ?
C21 C20 C10 115.4(3) . . ?
C21 C20 C29 120.0(3) . . ?
N1 C13 C12 117.0(3) . . ?
N1 C13 C14 124.8(3) . . ?
C12 C13 C14 118.1(3) . . ?
C28 C29 C20 126.2(3) . . ?
C28 C29 C24 117.1(3) . . ?
C24 C29 C20 116.6(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(3) . . ?
C64 C73 H73 120.7 . . ?
C64 C73 C65 118.5(3) . . ?
C65 C73 H73 120.7 . . ?
C55 C60 H60 118.8 . . ?
C70 C60 C55 122.5(3) . . ?
C70 C60 H60 118.8 . . ?
C54 C59 H59 118.7 . . ?
C69 C59 C54 122.5(3) . . ?
C69 C59 H59 118.7 . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C63 C65 C73 120.3(3) . . ?
C63 C65 C81 120.6(3) . . ?
C73 C65 C81 119.1(3) . . ?
C29 C28 C30 123.2(3) . . ?
C27 C28 C30 116.8(3) . . ?
C27 C28 C29 120.0(3) . . ?
C58 C68 C74 120.1(3) . . ?
C58 C68 C78 120.2(3) . . ?
C74 C68 C78 119.7(3) . . ?
C61 C71 C83 120.5(3) . . ?
C72 C71 C61 120.4(3) . . ?
C72 C71 C83 119.0(3) . . ?
C35 C36 C39 113.4(6) . . ?
C35 C36 C42 115.0(5) . . ?
C35 C36 C40 106.3(4) . . ?
C35 C36 C38 116.4(5) . . ?
C39 C36 C42 106.3(7) . . ?
C37 C36 C35 104.5(5) . . ?
C37 C36 C40 110.2(5) . . ?
C37 C36 C38 110.4(9) . . ?
C41 C36 C35 101.4(10) . . ?
C41 C36 C39 113.3(11) . . ?
C41 C36 C42 107.5(18) . . ?
C38 C36 C40 109.0(7) . . ?
N4 C33 C32 115.4(3) . . ?
N4 C33 C34 126.9(3) . . ?
C32 C33 C34 117.6(3) . . ?
C20 C21 H21 118.8 . . ?
C20 C21 C22 122.3(3) . . ?
C22 C21 H21 118.8 . . ?
C72 C70 C60 120.3(3) . . ?
C72 C70 C82 119.1(3) . . ?
C60 C70 C82 120.6(3) . . ?
C23 C24 C29 120.4(3) . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 C29 119.9(3) . . ?
C47 C48 C51 107.5(3) . . ?
C49 C48 C47 110.7(3) . . ?
C49 C48 C50 109.9(3) . . ?
C49 C48 C51 110.2(3) . . ?
C50 C48 C47 110.0(3) . . ?
C50 C48 C51 108.4(3) . . ?
C68 C74 H74 121.0 . . ?
C69 C74 C68 117.9(3) . . ?
C69 C74 H74 121.0 . . ?
C2 C4 C5 109.7(3) . . ?
C2 C4 C1 109.5(3) . . ?
C2 C4 C3 110.2(3) . . ?
C1 C4 C5 107.3(3) . . ?
C3 C4 C5 110.3(3) . . ?
C3 C4 C1 109.7(3) . . ?
F9 C81 F8 106.7(3) . . ?
F9 C81 F10 105.9(3) . . ?
F9 C81 C65 113.0(3) . . ?
F8 C81 C65 112.9(3) . . ?
F10 C81 F8 105.6(3) . . ?
F10 C81 C65 112.2(3) . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C59 C69 C79 119.4(3) . . ?
C74 C69 C59 121.1(3) . . ?
C74 C69 C79 119.5(3) . . ?
N3 C5 C4 111.6(3) . . ?
N3 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C91 C92 H92 120.0 . . ?
C91 C92 C90 119.9(4) . 2_667 ?
C90 C92 H92 120.0 2_667 . ?
F36 C83 C71 118.6(5) . . ?
F36 C83 F38 100.4(16) . . ?
F36 C83 F40 111(2) . . ?
F39 C83 C71 114.1(5) . . ?
F39 C83 F37 113.7(12) . . ?
F39 C83 F35 103.2(12) . . ?
F37 C83 C71 112.1(4) . . ?
F37 C83 F35 102.9(7) . . ?
F38 C83 C71 111.2(4) . . ?
F35 C83 C71 109.7(4) . . ?
F40 C83 C71 114.3(11) . . ?
F40 C83 F38 99.1(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C47 C48 112.4(3) . . ?
N6 C47 H47A 109.1 . . ?
N6 C47 H47B 109.1 . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
C92 C91 H91 119.8 . . ?
C92 C91 C90 120.4(4) . . ?
C90 C91 H91 119.8 . . ?
C15 C16 C19 107.9(3) . . ?
C15 C16 C18 109.2(3) . . ?
C19 C16 C18 107.0(3) . . ?
C17 C16 C15 113.2(3) . . ?
C17 C16 C19 110.7(3) . . ?
C17 C16 C18 108.7(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C28 C27 H27 119.0 . . ?
C28 C27 C26 122.0(4) . . ?
C26 C27 H27 119.0 . . ?
N1 C15 C16 115.7(3) . . ?
N1 C15 H15A 108.4 . . ?
N1 C15 H15B 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C92 C90 H90 120.2 2_667 . ?
C91 C90 C92 119.6(4) . 2_667 ?
C91 C90 H90 120.2 . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C55 B1 C54 112.3(3) . . ?
C53 B1 C54 112.8(3) . . ?
C53 B1 C55 105.8(3) . . ?
C53 B1 C52 110.7(3) . . ?
C52 B1 C54 104.3(2) . . ?
C52 B1 C55 111.1(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
F15 C79 F16 105.2(3) . . ?
F15 C79 F14 106.1(4) . . ?
F15 C79 C69 113.1(3) . . ?
F16 C79 C69 112.2(4) . . ?
F14 C79 F16 106.1(4) . . ?
F14 C79 C69 113.5(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C95 C94 H94 120.0 . . ?
C95 C94 C93 119.9(4) . . ?
C93 C94 H94 120.0 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C94 C95 H95 119.8 . . ?
C94 C95 C93 120.4(4) . 2_657 ?
C93 C95 H95 119.8 2_657 . ?
C039 C032 H032 119.8 . . ?
C039 C032 C03E 120.3(4) . . ?
C03E C032 H032 119.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 C35 C36 113.9(3) . . ?
N4 C35 H35A 108.8 . . ?
N4 C35 H35B 108.8 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C039 C038 H038 120.0 . . ?
C03D C038 H038 120.0 . . ?
C03D C038 C039 120.0(4) . . ?
C032 C039 C038 120.1(5) . . ?
C032 C039 H039 120.0 . . ?
C038 C039 H039 120.0 . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C84 C85 C86 120.3(5) . . ?
C94 C93 H93 120.2 . . ?
C95 C93 C94 119.7(4) 2_657 . ?
C95 C93 H93 120.2 2_657 . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C038 C03D H03D 119.8 . . ?
C038 C03D C03K 120.3(4) . . ?
C03K C03D H03D 119.8 . . ?
C032 C03E H03E 120.4 . . ?
C032 C03E C03K 119.2(4) . . ?
C03K C03E H03E 120.4 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 119.9(5) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.6 . . ?
C86 C87 C88 118.9(5) . . ?
C88 C87 H87 120.6 . . ?
C85 C84 H84 119.7 . . ?
C85 C84 C89 120.6(6) . . ?
C89 C84 H84 119.7 . . ?
C87 C88 H88 120.3 . . ?
C89 C88 C87 119.4(5) . . ?
C89 C88 H88 120.3 . . ?
C03D C03K C03E 120.0(5) . . ?
C03D C03K H03K 120.0 . . ?
C03E C03K H03K 120.0 . . ?
C84 C89 H89 119.6 . . ?
C88 C89 C84 120.9(6) . . ?
C88 C89 H89 119.6 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F12 C78 C68 112.7(3) . . ?
F11 C78 F12 104.9(3) . . ?
F11 C78 C68 112.8(3) . . ?
F13 C78 F12 106.0(3) . . ?
F13 C78 F11 106.6(3) . . ?
F13 C78 C68 113.2(3) . . ?
F24 C77 C66 113.7(10) . . ?
F24 C77 F28 100.3(8) . . ?
F28 C77 C66 108.8(4) . . ?
F26 C77 C66 115.7(4) . . ?
F26 C77 F24 112.5(11) . . ?
F26 C77 F28 104.1(5) . . ?
F23 C77 C66 116.8(14) . . ?
F23 C77 F25 96.0(13) . . ?
F25 C77 C66 105.7(5) . . ?
F27 C77 C66 116.5(5) . . ?
F27 C77 F23 115.4(14) . . ?
F27 C77 F25 102.1(8) . . ?
C97 C99 H99 118.4 . . ?
C101 C99 H99 118.4 . . ?
C101 C99 C97 123.2(16) . . ?
C97 C107 H107 119.5 . . ?
C97 C107 C105 121.0(17) . . ?
C105 C107 H107 119.5 . . ?
C99 C97 H97 121.0 . . ?
C107 C97 C99 118.0(16) . . ?
C107 C97 H97 121.0 . . ?
C105 C103 H103 120.0 . . ?
C105 C103 C101 119.9(14) . . ?
C101 C103 H103 120.0 . . ?
C107 C105 C103 120.5(15) . . ?
C107 C105 H105 119.8 . . ?
C103 C105 H105 119.8 . . ?
C99 C101 C103 117.4(15) . . ?
C99 C101 H101 121.3 . . ?
C103 C101 H101 121.3 . . ?
C98 C100 H100 121.4 . . ?
C98 C100 C102 117.3(15) . . ?
C102 C100 H100 121.4 . . ?
C100 C98 H98 117.7 . . ?
C100 C98 C108 124.6(16) . . ?
C108 C98 H98 117.7 . . ?
C98 C108 H108 121.6 . . ?
C106 C108 C98 116.7(15) . . ?
C106 C108 H108 121.6 . . ?
C108 C106 H106 119.8 . . ?
C108 C106 C104 120.5(15) . . ?
C104 C106 H106 119.8 . . ?
C106 C104 H104 118.9 . . ?
C102 C104 C106 122.3(14) . . ?
C102 C104 H104 118.9 . . ?
C100 C102 H102 120.7 . . ?
C104 C102 C100 118.5(14) . . ?
C104 C102 H102 120.7 . . ?
F22 C76 C67 114.8(3) . . ?
F22 C76 F18 103.3(3) . . ?
F18 C76 C67 112.3(3) . . ?
F20 C76 C67 114.8(3) . . ?
F20 C76 F22 105.4(3) . . ?
F20 C76 F18 105.1(4) . . ?
F19 C76 C67 111.2(16) . . ?
F19 C76 F21 98(2) . . ?
F19 C76 F17 101(2) . . ?
F21 C76 C67 104.5(18) . . ?
F17 C76 C67 116(2) . . ?
F17 C76 F21 123(3) . . ?
F30 C82 C70 114.2(11) . . ?
F30 C82 F34 100.0(9) . . ?
F32 C82 C70 116.0(5) . . ?
F32 C82 F30 113.0(11) . . ?
F32 C82 F34 101.9(7) . . ?
F34 C82 C70 109.6(6) . . ?
F31 C82 C70 111.1(4) . . ?
F33 C82 C70 115.0(4) . . ?
F33 C82 F31 104.2(6) . . ?
F29 C82 C70 115.3(6) . . ?
F29 C82 F31 101.4(6) . . ?
F29 C82 F33 108.4(7) . . ?
F2 C80 C64 115.0(3) . . ?
F2 C80 F6 103.2(3) . . ?
F6 C80 C64 112.3(3) . . ?
F4 C80 C64 113.3(3) . . ?
F4 C80 F2 108.0(3) . . ?
F4 C80 F6 104.0(3) . . ?
F3 C80 C64 102.9(11) . . ?
F7 C80 C64 118.0(19) . . ?
F7 C80 F3 105.3(18) . . ?
F7 C80 F5 108.5(18) . . ?
F5 C80 C64 118.1(12) . . ?
F5 C80 F3 101.7(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N5 C32 C31 170.7(2) . . . . ?
Cu1 N5 C32 C33 -10.1(4) . . . . ?
Cu1 N5 C44 C45 7.3(4) . . . . ?
Cu1 N5 C44 C43 -172.1(2) . . . . ?
Cu1 N6 C45 C44 -15.2(4) . . . . ?
Cu1 N6 C45 C46 167.0(3) . . . . ?
Cu1 N6 C47 C48 89.0(3) . . . . ?
Cu1 N4 C33 C32 21.1(3) . . . . ?
Cu1 N4 C33 C34 -160.4(3) . . . . ?
Cu1 N4 C35 C36 -76.8(4) . . . . ?
Cu2 N2 C12 C11 -161.5(2) . . . . ?
Cu2 N2 C12 C13 18.6(4) . . . . ?
Cu2 N2 C8 C6 -19.2(4) . . . . ?
Cu2 N2 C8 C9 160.9(2) . . . . ?
Cu2 N3 C6 C8 15.8(3) . . . . ?
Cu2 N3 C6 C7 -167.0(3) . . . . ?
Cu2 N3 C5 C4 -87.0(3) . . . . ?
Cu2 N1 C13 C12 -10.2(4) . . . . ?
Cu2 N1 C13 C14 174.5(3) . . . . ?
Cu2 N1 C15 C16 9.8(5) . . . . ?
N2 C12 C11 C10 0.2(5) . . . . ?
N2 C12 C13 N1 -3.1(4) . . . . ?
N2 C12 C13 C14 172.5(3) . . . . ?
N2 C8 C6 N3 -0.2(4) . . . . ?
N2 C8 C6 C7 -177.7(3) . . . . ?
N2 C8 C9 C10 1.4(5) . . . . ?
N5 C32 C31 C30 2.0(5) . . . . ?
N5 C32 C33 N4 -9.2(4) . . . . ?
N5 C32 C33 C34 172.2(3) . . . . ?
N5 C44 C45 N6 6.3(4) . . . . ?
N5 C44 C45 C46 -175.7(3) . . . . ?
N5 C44 C43 C30 0.7(5) . . . . ?
C12 N2 C8 C6 171.9(3) . . . . ?
C12 N2 C8 C9 -8.1(5) . . . . ?
C12 C11 C10 C9 -6.7(5) . . . . ?
C12 C11 C10 C20 177.6(3) . . . . ?
C54 C58 C68 C74 -0.1(5) . . . . ?
C54 C58 C68 C78 178.9(3) . . . . ?
C54 C59 C69 C74 -0.5(5) . . . . ?
C54 C59 C69 C79 179.5(3) . . . . ?
C32 N5 C44 C45 -172.7(3) . . . . ?
C32 N5 C44 C43 8.0(5) . . . . ?
C55 C61 C71 C72 -0.2(5) . . . . ?
C55 C61 C71 C83 -177.6(3) . . . . ?
C55 C60 C70 C72 -1.9(5) . . . . ?
C55 C60 C70 C82 177.7(3) . . . . ?
C44 N5 C32 C31 -9.3(5) . . . . ?
C44 N5 C32 C33 169.9(3) . . . . ?
C44 C43 C30 C31 -7.8(5) . . . . ?
C44 C43 C30 C28 173.7(3) . . . . ?
C8 N2 C12 C11 7.2(5) . . . . ?
C8 N2 C12 C13 -172.7(3) . . . . ?
C8 C9 C10 C11 5.9(5) . . . . ?
C8 C9 C10 C20 -178.5(3) . . . . ?
C56 C53 C57 C67 -1.5(4) . . . . ?
C56 C53 B1 C54 160.3(3) . . . . ?
C56 C53 B1 C55 -76.6(3) . . . . ?
C56 C53 B1 C52 43.9(4) . . . . ?
C56 C66 C75 C67 0.0(5) . . . . ?
C56 C66 C77 F24 16.0(10) . . . . ?
C56 C66 C77 F28 126.9(5) . . . . ?
C56 C66 C77 F26 -116.4(8) . . . . ?
C56 C66 C77 F23 32.3(15) . . . . ?
C56 C66 C77 F25 -73.0(8) . . . . ?
C56 C66 C77 F27 174.5(15) . . . . ?
C61 C55 C60 C70 4.2(5) . . . . ?
C61 C55 B1 C54 -147.5(3) . . . . ?
C61 C55 B1 C53 89.0(4) . . . . ?
C61 C55 B1 C52 -31.2(4) . . . . ?
C61 C71 C83 F36 -11(2) . . . . ?
C61 C71 C83 F39 153.3(15) . . . . ?
C61 C71 C83 F37 -75.5(7) . . . . ?
C61 C71 C83 F38 -126.6(7) . . . . ?
C61 C71 C83 F35 38.1(7) . . . . ?
C61 C71 C83 F40 122(2) . . . . ?
C62 C52 C63 C65 1.5(5) . . . . ?
C62 C52 B1 C54 87.3(3) . . . . ?
C62 C52 B1 C55 -33.9(4) . . . . ?
C62 C52 B1 C53 -151.1(3) . . . . ?
C62 C64 C73 C65 0.5(5) . . . . ?
C62 C64 C80 F2 -177.7(3) . . . . ?
C62 C64 C80 F6 64.7(5) . . . . ?
C62 C64 C80 F4 -52.8(5) . . . . ?
C62 C64 C80 F3 -108.9(15) . . . . ?
C62 C64 C80 F7 136(2) . . . . ?
C62 C64 C80 F5 2.2(19) . . . . ?
C53 C56 C66 C75 0.3(5) . . . . ?
C53 C56 C66 C77 178.2(3) . . . . ?
C53 C57 C67 C75 1.9(5) . . . . ?
C53 C57 C67 C76 -174.8(3) . . . . ?
C6 N3 C5 C4 109.9(4) . . . . ?
C6 C8 C9 C10 -178.6(3) . . . . ?
C9 C8 C6 N3 179.8(3) . . . . ?
C9 C8 C6 C7 2.3(5) . . . . ?
C9 C10 C20 C29 68.0(5) . . . . ?
C9 C10 C20 C21 -109.1(4) . . . . ?
C57 C53 B1 C54 -24.0(4) . . . . ?
C57 C53 B1 C55 99.0(3) . . . . ?
C57 C53 B1 C52 -140.5(3) . . . . ?
C57 C67 C75 C66 -1.1(5) . . . . ?
C57 C67 C76 F22 -41.3(5) . . . . ?
C57 C67 C76 F18 76.4(4) . . . . ?
C57 C67 C76 F20 -163.6(4) . . . . ?
C57 C67 C76 F19 134.7(18) . . . . ?
C57 C67 C76 F21 -120(2) . . . . ?
C57 C67 C76 F17 20(3) . . . . ?
C11 C12 C13 N1 177.0(3) . . . . ?
C11 C12 C13 C14 -7.4(5) . . . . ?
C11 C10 C20 C29 -116.5(4) . . . . ?
C11 C10 C20 C21 66.4(4) . . . . ?
C45 N6 C47 C48 -108.1(4) . . . . ?
C45 C44 C43 C30 -178.6(3) . . . . ?
C52 C62 C64 C73 2.2(5) . . . . ?
C52 C62 C64 C80 -176.3(3) . . . . ?
C52 C63 C65 C73 1.1(5) . . . . ?
C52 C63 C65 C81 -176.2(3) . . . . ?
C66 C56 C53 C57 0.4(4) . . . . ?
C66 C56 C53 B1 176.4(3) . . . . ?
C64 C62 C52 C63 -3.1(5) . . . . ?
C64 C62 C52 B1 -178.7(3) . . . . ?
C64 C73 C65 C63 -2.1(5) . . . . ?
C64 C73 C65 C81 175.2(3) . . . . ?
C10 C20 C29 C28 4.2(5) . . . . ?
C10 C20 C29 C24 -174.9(3) . . . . ?
C10 C20 C21 C22 175.4(3) . . . . ?
C43 C44 C45 N6 -174.3(3) . . . . ?
C43 C44 C45 C46 3.6(5) . . . . ?
C43 C30 C31 C32 6.5(5) . . . . ?
C43 C30 C28 C29 -115.7(4) . . . . ?
C43 C30 C28 C27 65.3(5) . . . . ?
C63 C52 B1 C54 -88.0(4) . . . . ?
C63 C52 B1 C55 150.9(3) . . . . ?
C63 C52 B1 C53 33.6(4) . . . . ?
C63 C65 C81 F9 -29.7(5) . . . . ?
C63 C65 C81 F8 -151.0(3) . . . . ?
C63 C65 C81 F10 89.9(4) . . . . ?
C58 C54 C59 C69 1.2(5) . . . . ?
C58 C54 B1 C55 -159.9(3) . . . . ?
C58 C54 B1 C53 -40.5(4) . . . . ?
C58 C54 B1 C52 79.7(4) . . . . ?
C58 C68 C74 C69 0.8(5) . . . . ?
C58 C68 C78 F12 39.6(5) . . . . ?
C58 C68 C78 F11 -79.0(5) . . . . ?
C58 C68 C78 F13 159.8(4) . . . . ?
C30 C28 C27 C26 176.6(4) . . . . ?
C72 C71 C83 F36 171(2) . . . . ?
C72 C71 C83 F39 -24.2(15) . . . . ?
C72 C71 C83 F37 107.0(6) . . . . ?
C72 C71 C83 F38 55.9(8) . . . . ?
C72 C71 C83 F35 -139.4(6) . . . . ?
C72 C71 C83 F40 -55(2) . . . . ?
C72 C70 C82 F30 61.3(13) . . . . ?
C72 C70 C82 F32 -164.6(9) . . . . ?
C72 C70 C82 F34 -49.9(10) . . . . ?
C72 C70 C82 F31 146.0(7) . . . . ?
C72 C70 C82 F33 -95.9(9) . . . . ?
C72 C70 C82 F29 31.3(7) . . . . ?
C75 C66 C77 F24 -166.1(9) . . . . ?
C75 C66 C77 F28 -55.2(6) . . . . ?
C75 C66 C77 F26 61.5(9) . . . . ?
C75 C66 C77 F23 -149.8(15) . . . . ?
C75 C66 C77 F25 104.9(8) . . . . ?
C75 C66 C77 F27 -7.6(15) . . . . ?
C75 C67 C76 F22 142.0(3) . . . . ?
C75 C67 C76 F18 -100.4(4) . . . . ?
C75 C67 C76 F20 19.6(5) . . . . ?
C75 C67 C76 F19 -42.1(18) . . . . ?
C75 C67 C76 F21 63(2) . . . . ?
C75 C67 C76 F17 -157(3) . . . . ?
C20 C29 C28 C30 4.8(6) . . . . ?
C20 C29 C28 C27 -176.3(3) . . . . ?
C20 C29 C24 C23 -1.3(5) . . . . ?
C20 C29 C24 C25 178.2(3) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C13 N1 C15 C16 -173.3(3) . . . . ?
C13 C12 C11 C10 -179.9(3) . . . . ?
C29 C20 C21 C22 -1.8(5) . . . . ?
C29 C28 C27 C26 -2.4(6) . . . . ?
C29 C24 C25 C26 -1.5(6) . . . . ?
C23 C24 C25 C26 178.1(4) . . . . ?
C73 C64 C80 F2 3.8(5) . . . . ?
C73 C64 C80 F6 -113.8(4) . . . . ?
C73 C64 C80 F4 128.7(4) . . . . ?
C73 C64 C80 F3 72.6(15) . . . . ?
C73 C64 C80 F7 -43(2) . . . . ?
C73 C64 C80 F5 -176.4(18) . . . . ?
C73 C65 C81 F9 152.9(3) . . . . ?
C73 C65 C81 F8 31.7(4) . . . . ?
C73 C65 C81 F10 -87.5(4) . . . . ?
C60 C55 C61 C71 -3.1(5) . . . . ?
C60 C55 B1 C54 36.7(4) . . . . ?
C60 C55 B1 C53 -86.7(4) . . . . ?
C60 C55 B1 C52 153.1(3) . . . . ?
C60 C70 C82 F30 -118.3(13) . . . . ?
C60 C70 C82 F32 15.8(10) . . . . ?
C60 C70 C82 F34 130.5(9) . . . . ?
C60 C70 C82 F31 -33.6(8) . . . . ?
C60 C70 C82 F33 84.5(9) . . . . ?
C60 C70 C82 F29 -148.2(5) . . . . ?
C59 C54 C58 C68 -0.9(5) . . . . ?
C59 C54 B1 C55 26.3(4) . . . . ?
C59 C54 B1 C53 145.8(3) . . . . ?
C59 C54 B1 C52 -94.1(4) . . . . ?
C59 C69 C79 F15 -58.1(5) . . . . ?
C59 C69 C79 F16 60.7(5) . . . . ?
C59 C69 C79 F14 -178.9(4) . . . . ?
C31 C32 C33 N4 170.0(3) . . . . ?
C31 C32 C33 C34 -8.6(5) . . . . ?
C31 C30 C28 C29 65.8(5) . . . . ?
C31 C30 C28 C27 -113.2(4) . . . . ?
C28 C30 C31 C32 -175.0(3) . . . . ?
C28 C29 C24 C23 179.5(3) . . . . ?
C28 C29 C24 C25 -1.0(5) . . . . ?
C28 C27 C26 C25 -0.1(6) . . . . ?
C68 C74 C69 C59 -0.6(5) . . . . ?
C68 C74 C69 C79 179.5(4) . . . . ?
C71 C72 C70 C60 -1.6(5) . . . . ?
C71 C72 C70 C82 178.8(3) . . . . ?
C33 N4 C35 C36 126.5(4) . . . . ?
C33 C32 C31 C30 -177.2(3) . . . . ?
C21 C20 C29 C28 -178.8(3) . . . . ?
C21 C20 C29 C24 2.1(5) . . . . ?
C70 C72 C71 C61 2.6(5) . . . . ?
C70 C72 C71 C83 -179.9(3) . . . . ?
C24 C29 C28 C30 -176.1(3) . . . . ?
C24 C29 C28 C27 2.8(5) . . . . ?
C24 C23 C22 C21 0.2(6) . . . . ?
C24 C25 C26 C27 2.1(6) . . . . ?
C74 C68 C78 F12 -141.4(4) . . . . ?
C74 C68 C78 F11 100.0(4) . . . . ?
C74 C68 C78 F13 -21.2(6) . . . . ?
C74 C69 C79 F15 121.9(4) . . . . ?
C74 C69 C79 F16 -119.3(4) . . . . ?
C74 C69 C79 F14 1.0(6) . . . . ?
C22 C23 C24 C29 0.2(5) . . . . ?
C22 C23 C24 C25 -179.3(4) . . . . ?
C5 N3 C6 C8 -179.1(3) . . . . ?
C5 N3 C6 C7 -1.9(5) . . . . ?
C92 C91 C90 C92 0.8(6) . . . 2_667 ?
C47 N6 C45 C44 -179.7(3) . . . . ?
C47 N6 C45 C46 2.6(5) . . . . ?
C15 N1 C13 C12 172.2(3) . . . . ?
C15 N1 C13 C14 -3.1(5) . . . . ?
C90 C92 C91 C90 -0.8(6) 2_667 . . . ?
B1 C54 C58 C68 -175.2(3) . . . . ?
B1 C54 C59 C69 175.3(3) . . . . ?
B1 C55 C61 C71 -179.1(3) . . . . ?
B1 C55 C60 C70 -179.8(3) . . . . ?
B1 C53 C57 C67 -177.3(3) . . . . ?
B1 C52 C63 C65 177.1(3) . . . . ?
C49 C48 C47 N6 -56.8(4) . . . . ?
C2 C4 C5 N3 -66.5(4) . . . . ?
C19 C16 C15 N1 172.7(3) . . . . ?
C1 C4 C5 N3 174.6(3) . . . . ?
C50 C48 C47 N6 64.9(4) . . . . ?
C95 C94 C93 C95 0.6(7) . . . 2_657 ?
C032 C03E C03K C03D 0.2(8) . . . . ?
C17 C16 C15 N1 49.9(5) . . . . ?
C3 C4 C5 N3 55.1(4) . . . . ?
C35 N4 C33 C32 -179.6(3) . . . . ?
C35 N4 C33 C34 -1.2(5) . . . . ?
C51 C48 C47 N6 -177.2(3) . . . . ?
C038 C03D C03K C03E -0.8(8) . . . . ?
C039 C032 C03E C03K -0.6(7) . . . . ?
C039 C038 C03D C03K 1.7(7) . . . . ?
C85 C86 C87 C88 0.7(7) . . . . ?
C85 C84 C89 C88 0.3(9) . . . . ?
C93 C94 C95 C93 -0.6(7) . . . 2_657 ?
C18 C16 C15 N1 -71.3(4) . . . . ?
C03D C038 C039 C032 -2.0(7) . . . . ?
C03E C032 C039 C038 1.5(7) . . . . ?
C86 C85 C84 C89 -0.8(8) . . . . ?
C86 C87 C88 C89 -1.2(8) . . . . ?
C87 C88 C89 C84 0.7(9) . . . . ?
C84 C85 C86 C87 0.3(7) . . . . ?
C39 C36 C35 N4 -158.5(8) . . . . ?
C42 C36 C35 N4 -35.9(9) . . . . ?
C40 C36 C35 N4 170.3(6) . . . . ?
C37 C36 C35 N4 -73.1(7) . . . . ?
C41 C36 C35 N4 79.7(15) . . . . ?
C38 C36 C35 N4 48.8(8) . . . . ?
C78 C68 C74 C69 -178.1(3) . . . . ?
C77 C66 C75 C67 -177.8(3) . . . . ?
C97 C99 C101 C103 2(3) . . . . ?
C97 C107 C105 C103 3(3) . . . . ?
C105 C107 C97 C99 -2(3) . . . . ?
C105 C103 C101 C99 -1(2) . . . . ?
C101 C99 C97 C107 0(3) . . . . ?
C101 C103 C105 C107 -1(2) . . . . ?
C100 C98 C108 C106 1(2) . . . . ?
C98 C100 C102 C104 -4(2) . . . . ?
C98 C108 C106 C104 -2(2) . . . . ?
C108 C106 C104 C102 0(2) . . . . ?
C106 C104 C102 C100 3(2) . . . . ?
C102 C100 C98 C108 3(2) . . . . ?
C76 C67 C75 C66 175.6(3) . . . . ?
C80 C64 C73 C65 179.0(3) . . . . ?


_olex2_exptl_crystal_mounting_method 'cactus needle under polybutenes'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ms127-3-face
_audit_block_doi                 10.5517/ccdc.csd.cc2c806w
_database_code_depnum_ccdc_archive 'CCDC 2182437'
loop_
_audit_author_name
_audit_author_address
'Michel Stephan'
;University of Hamburg
Germany
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-11-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H66 Cl Cu2 N6, Cl2 Cu, 0.5(C4 H8 O)'
_chemical_formula_sum            'C50 H70 Cl3 Cu3 N6 O0.50'
_chemical_formula_weight         1060.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C192 H264 Cl12 Cu12 N24 '
_chemical_oxdiff_usercomment     'Stephan/Burger, Cu, 100 K'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9709(3)
_cell_length_b                   18.3585(3)
_cell_length_c                   24.0138(4)
_cell_angle_alpha                111.2060(10)
_cell_angle_beta                 92.281(2)
_cell_angle_gamma                99.549(2)
_cell_volume                     5226.16(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36338
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      75.8410
_cell_measurement_theta_min      3.7930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.127
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.1049
-1 0 0 0.1099
0 1 1 0.0400
0 -1 -1 0.0400
0 0 -1 0.0313
0 0 1 0.0353

_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.067
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9998 0.0019 -0.0013 0.1156 0.0295 0.0208
-0.9998 -0.0019 0.0013 -0.1156 -0.0295 -0.0208
0.0020 1.0001 0.9963 0.0045 -0.0066 0.1336
-0.0020 -1.0001 -0.9963 -0.0045 0.0066 -0.1336
-0.0007 -0.0019 -0.9995 -0.0105 0.0456 -0.0511
0.0007 0.0019 0.9995 0.0105 -0.0456 0.0511

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            84178
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.638
_diffrn_reflns_theta_min         3.476
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2063
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_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    -71.00  30.00   1.00    5.00    --  -42.82  57.00   0.00  101
  2  ω   -124.00 -79.00   1.00    5.00    --  -42.82 -99.00 -30.00   45
  3  ω   -124.00 -79.00   1.00    5.00    --  -42.82 -99.00   0.00   45
  4  ω   -115.00 -15.00   1.00    5.00    --  -42.82 -57.00-150.00  100
  5  ω   -124.00 -79.00   1.00    5.00    --  -42.82 -99.00 -90.00   45
  6  ω     23.00  99.00   1.00    5.00    --   42.82-125.00  60.00   76
  7  ω      1.00  84.00   1.00    5.00    --   42.82 -99.00 120.00   83
  8  ω     85.00 178.00   1.00   20.00    --  111.00  45.00  30.00   93
  9  ω     85.00 178.00   1.00   20.00    --  111.00  45.00-180.00   93
 10  ω     35.00 139.00   1.00   20.00    --  111.00 -30.00   0.00  104
 11  ω     86.00 178.00   1.00   20.00    --  111.00  42.00  -2.61   92
 12  ω     38.00 118.00   1.00   20.00    --  111.00-125.00 -60.00   80
 13  ω     58.00 178.00   1.00   20.00    --  111.00  15.00 -30.00  120
 14  ω     28.00 110.00   1.00   20.00    --  111.00 -94.00 150.00   82
 15  ω     39.00 140.00   1.00   20.00    --  111.00 -61.00 150.00  101
 16  ω     83.00 178.00   1.00   20.00    --  111.00  30.00-120.00   95
 17  ω     28.00 110.00   1.00   20.00    --  111.00 -94.00 -60.00   82
 18  ω     38.00 118.00   1.00   20.00    --  111.00-125.00  60.00   80
 19  ω     28.00 110.00   1.00   20.00    --  111.00 -94.00-180.00   82
 20  ω     38.00 118.00   1.00   20.00    --  111.00-125.00 150.00   80
 21  ω     39.00 140.00   1.00   20.00    --  111.00 -61.00 -90.00  101
 22  ω     38.00 118.00   1.00   20.00    --  111.00-125.00 -90.00   80
 23  ω     94.00 178.00   1.00   20.00    --  111.00 125.00 -60.00   84
 24  ω     38.00 118.00   1.00   20.00    --  111.00-125.00-180.00   80
 25  ω     39.00 140.00   1.00   20.00    --  111.00 -61.00 -60.00  101
 26  ω     85.00 178.00   1.00   20.00    --  111.00  45.00 -90.00   93
 27  ω     38.00 118.00   1.00   20.00    --  111.00-125.00  90.00   80
 28  ω     93.00 139.00   1.00   20.00    --  111.00 -30.00-180.00   46
 29  ω     64.00  96.00   1.00   20.00    --  111.00-125.00  30.00   32
 30  ω     72.00 118.00   1.00   20.00    --  111.00-125.00-150.00   46
 31  ω     90.00 117.00   1.00   20.00    --  111.00-125.00 -30.00   27
 32  ω     43.00 113.00   1.00   20.00    --  111.00-125.00 120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1156963000
_diffrn_orient_matrix_UB_12      -0.0061144000
_diffrn_orient_matrix_UB_13      0.0103987000
_diffrn_orient_matrix_UB_21      0.0294188000
_diffrn_orient_matrix_UB_22      0.0389325000
_diffrn_orient_matrix_UB_23      -0.0457337000
_diffrn_orient_matrix_UB_31      0.0206794000
_diffrn_orient_matrix_UB_32      0.0828496000
_diffrn_orient_matrix_UB_33      0.0509116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18545
_reflns_number_total             21635
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/3 (Sheldrick, 2015)'
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         21635
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.072
_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)+(0.0382P)²+10.4135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O80A-C84A
 1.434 with sigma of 0.001
 C81A-O80A
 1.434 with sigma of 0.001
 C81A-C82A
 1.528 with sigma of 0.001
 C82A-C83A
 1.533 with sigma of 0.001
 C83A-C84A
 1.528 with sigma of 0.001
 O80B-C84B
 1.434 with sigma of 0.001
 O80B-C81B
 1.434 with sigma of 0.001
 C83B-C84B
 1.528 with sigma of 0.001
 C81B-C82B
 1.528 with sigma of 0.001
 C83B-C82B
 1.533 with sigma of 0.001
 O80A-C82A
 2.371 with sigma of 0.001
 O80A-C83A
 2.371 with sigma of 0.001
 C81A-C84A
 2.351 with sigma of 0.001
 C83A-C81A
 2.377 with sigma of 0.001
 C82A-C84A
 2.377 with sigma of 0.001
 C83B-O80B
 2.371 with sigma of 0.001
 O80B-C83B
 2.371 with sigma of 0.001
 C82B-O80B
 2.371 with sigma of 0.001
 C84B-C81B
 2.351 with sigma of 0.001
 C82B-C84B
 2.377 with sigma of 0.001
 C83B-C81B
 2.377 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C82A) \\sim Ueq, Uanis(C83B) \\sim Ueq, Uanis(C84B) \\sim Ueq: with sigma
of 0.007 and sigma for terminal atoms of 0.014
4. Rigid body (RIGU) restrains
 O80A, C81A, C82A, C83A, C84A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O80B, C81B, C82B, C83B, C84B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O80A(0.5) O80B(0.5) C81A(0.5) H81A(0.5) H81B(0.5) C81B(0.5)
 H81C(0.5) H81D(0.5) C82A(0.5) H82A(0.5) H82B(0.5) C82B(0.5) H82C(0.5)
 H82D(0.5) C83A(0.5) H83A(0.5) H83B(0.5) C83B(0.5) H83C(0.5) H83D(0.5)
 C84A(0.5) H84A(0.5) H84B(0.5) C84B(0.5) H84C(0.5) H84D(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C29A(H29A,H29B), C29B(H29C,H29D), C37A(H37A,H37B), C37B(H37C,H37D), C51A(H51A,
 H51B), C51B(H51C,H51D), C59A(H59A,H59B), C59B(H59C,H59D), C81A(H81A,H81B),
 C81B(H81C,H81D), C82A(H82A,H82B), C82B(H82C,H82D), C83A(H83A,H83B), C83B(H83C,
 H83D), C84A(H84A,H84B), C84B(H84C,H84D)
6.b Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C11B(H11B), C12A(H12A), C12B(H12B), C13A(H13A), C13B(H13B),
 C17A(H17A), C17B(H17B), C18A(H18A), C18B(H18B), C19A(H19A), C19B(H19B),
 C21A(H21A), C21B(H21B), C25A(H25A), C25B(H25B), C43A(H43A), C43B(H43B),
 C47A(H47A), C47B(H47B)
6.c Idealised Me refined as rotating group:
 C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F), C31A(H31A,H31B,H31C), C31B(H31D,
 H31E,H31F), C32A(H32A,H32B,H32C), C32B(H32D,H32E,H32F), C33A(H33A,H33B,H33C),
 C33B(H33D,H33E,H33F), C35A(H35A,H35B,H35C), C35B(H35D,H35E,H35F), C39A(H39A,
 H39B,H39C), C39B(H39D,H39E,H39F), C40A(H40A,H40B,H40C), C40B(H40D,H40E,H40F),
 C41A(H41A,H41B,H41C), C41B(H41D,H41E,H41F), C49A(H49A,H49B,H49C), C49B(H49D,
 H49E,H49F), C53A(H53A,H53B,H53C), C53B(H53D,H53E,H53F), C54A(H54A,H54B,H54C),
 C54B(H54D,H54E,H54F), C55A(H55A,H55B,H55C), C55B(H55D,H55E,H55F), C57A(H57A,
 H57B,H57C), C57B(H57D,H57E,H57F), C61A(H61A,H61B,H61C), C61B(H61D,H61E,H61F),
 C62A(H62A,H62B,H62C), C62B(H62D,H62E,H62F), C63A(H63A,H63B,H63C), C63B(H63D,
 H63E,H63F)
;
_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
Cu1A Cu 0.68242(3) 0.79535(2) 0.92311(2) 0.02393(9) Uani 1 1 d . . . . .
Cu1B Cu 0.02885(4) 0.20692(2) 0.57595(2) 0.02527(10) Uani 1 1 d . . . . .
Cl2A Cl 0.61505(5) 0.90335(4) 0.96598(3) 0.02678(14) Uani 1 1 d . . . . .
Cl2B Cl -0.09460(6) 0.09615(4) 0.54415(3) 0.02754(14) Uani 1 1 d . . . . .
Cu3A Cu 0.48576(3) 0.81521(2) 0.90034(2) 0.02388(9) Uani 1 1 d . . . . .
Cu3B Cu -0.16628(3) 0.18663(2) 0.61139(2) 0.02419(9) Uani 1 1 d . . . . .
Cu4A Cu -0.09025(4) 0.35970(3) 0.36994(2) 0.03079(11) Uani 1 1 d . . . . .
Cu4B Cu 0.53013(5) 0.36593(3) 0.87277(3) 0.04690(15) Uani 1 1 d . . . . .
Cl5A Cl -0.24451(7) 0.35541(6) 0.39553(4) 0.04066(18) Uani 1 1 d . . . . .
Cl5B Cl 0.68923(11) 0.37150(7) 0.89878(5) 0.0639(3) Uani 1 1 d . . . . .
Cl6A Cl 0.06715(6) 0.37968(5) 0.35078(4) 0.03614(17) Uani 1 1 d . . . . .
Cl6B Cl 0.37678(9) 0.37751(6) 0.85046(4) 0.0545(3) Uani 1 1 d . . . . .
C10A C 0.5658(2) 0.44459(16) 0.74520(12) 0.0221(5) Uani 1 1 d . . . . .
C10B C 0.0985(2) 0.56000(17) 0.75118(12) 0.0215(5) Uani 1 1 d . . . . .
C11A C 0.6096(2) 0.38346(17) 0.74889(14) 0.0261(6) Uani 1 1 d . . . . .
H11A H 0.661808 0.394172 0.781195 0.031 Uiso 1 1 calc R U . . .
C11B C 0.1724(2) 0.61878(17) 0.74474(12) 0.0231(5) Uani 1 1 d . . . . .
H11B H 0.215887 0.604666 0.713093 0.028 Uiso 1 1 calc R U . . .
C12A C 0.5798(3) 0.30508(18) 0.70628(15) 0.0310(6) Uani 1 1 d . . . . .
H12A H 0.610357 0.263478 0.710393 0.037 Uiso 1 1 calc R U . . .
C12B C 0.1856(2) 0.69889(17) 0.78347(13) 0.0254(6) Uani 1 1 d . . . . .
H12B H 0.236521 0.738234 0.777477 0.031 Uiso 1 1 calc R U . . .
C13A C 0.5067(2) 0.28963(17) 0.65921(14) 0.0292(6) Uani 1 1 d . . . . .
H13A H 0.488512 0.237260 0.629588 0.035 Uiso 1 1 calc R U . . .
C13B C 0.1252(2) 0.71991(16) 0.82966(13) 0.0256(6) Uani 1 1 d . . . . .
H13B H 0.136204 0.773743 0.856863 0.031 Uiso 1 1 calc R U . . .
C14A C 0.4572(2) 0.35023(17) 0.65355(13) 0.0264(6) Uani 1 1 d . . . . .
C14B C 0.0459(2) 0.66225(17) 0.83759(12) 0.0240(6) Uani 1 1 d . . . . .
C15A C 0.4817(2) 0.42894(16) 0.69821(12) 0.0225(5) Uani 1 1 d . . . . .
C15B C 0.0283(2) 0.58107(17) 0.79698(12) 0.0216(5) Uani 1 1 d . . . . .
C16A C 0.4229(2) 0.48589(17) 0.69226(12) 0.0236(5) Uani 1 1 d . . . . .
C16B C -0.0587(2) 0.52745(17) 0.80555(12) 0.0225(5) Uani 1 1 d . . . . .
C17A C 0.3559(2) 0.46697(19) 0.64080(13) 0.0285(6) Uani 1 1 d . . . . .
H17A H 0.321704 0.506473 0.635824 0.034 Uiso 1 1 calc R U . . .
C17B C -0.1127(2) 0.55300(18) 0.85519(12) 0.0258(6) Uani 1 1 d . . . . .
H17B H -0.166236 0.515901 0.861856 0.031 Uiso 1 1 calc R U . . .
C18A C 0.3374(3) 0.3903(2) 0.59557(14) 0.0330(7) Uani 1 1 d . . . . .
H18A H 0.292483 0.378790 0.560013 0.040 Uiso 1 1 calc R U . . .
C18B C -0.0907(2) 0.63235(19) 0.89621(13) 0.0294(6) Uani 1 1 d . . . . .
H18B H -0.128281 0.648362 0.930399 0.035 Uiso 1 1 calc R U . . .
C19A C 0.3836(2) 0.33280(19) 0.60271(14) 0.0319(7) Uani 1 1 d . . . . .
H19A H 0.366684 0.280165 0.573406 0.038 Uiso 1 1 calc R U . . .
C19B C -0.0148(2) 0.68624(18) 0.88641(13) 0.0279(6) Uani 1 1 d . . . . .
H19B H -0.002623 0.740549 0.912732 0.033 Uiso 1 1 calc R U . . .
C20A C 0.6116(2) 0.52625(16) 0.78876(12) 0.0204(5) Uani 1 1 d . . . . .
C20B C 0.0986(2) 0.47711(16) 0.70961(12) 0.0202(5) Uani 1 1 d . . . . .
C21A C 0.6138(2) 0.54483(17) 0.85085(12) 0.0218(5) Uani 1 1 d . . . . .
H21A H 0.593092 0.504224 0.866155 0.026 Uiso 1 1 calc R U . . .
C21B C 0.0854(2) 0.45736(16) 0.64726(12) 0.0220(5) Uani 1 1 d . . . . .
H21B H 0.082379 0.497465 0.631330 0.026 Uiso 1 1 calc R U . . .
C22A C 0.6468(2) 0.62369(17) 0.88967(12) 0.0220(5) Uani 1 1 d . . . . .
C22B C 0.0769(2) 0.37834(17) 0.60908(12) 0.0224(5) Uani 1 1 d . . . . .
N23A N 0.67449(18) 0.68168(13) 0.86853(10) 0.0203(4) Uani 1 1 d . . . . .
N23B N 0.07891(19) 0.32101(14) 0.63055(10) 0.0230(5) Uani 1 1 d . . . . .
C24A C 0.6841(2) 0.66402(16) 0.81019(12) 0.0211(5) Uani 1 1 d . . . . .
C24B C 0.1024(2) 0.33927(17) 0.68945(12) 0.0216(5) Uani 1 1 d . . . . .
C25A C 0.6537(2) 0.58617(17) 0.76865(12) 0.0219(5) Uani 1 1 d . . . . .
H25A H 0.661619 0.574086 0.727281 0.026 Uiso 1 1 calc R U . . .
C25B C 0.1136(2) 0.41773(16) 0.73016(12) 0.0211(5) Uani 1 1 d . . . . .
H25B H 0.131365 0.430336 0.771787 0.025 Uiso 1 1 calc R U . . .
C26A C 0.6536(2) 0.65244(17) 0.95706(12) 0.0232(5) Uani 1 1 d . . . . .
C26B C 0.0600(2) 0.34895(18) 0.54158(12) 0.0258(6) Uani 1 1 d . . . . .
C27A C 0.6234(3) 0.59086(19) 0.98415(13) 0.0328(7) Uani 1 1 d . . . . .
H27A H 0.667399 0.550477 0.970894 0.049 Uiso 1 1 calc R U . . .
H27B H 0.549323 0.565485 0.971158 0.049 Uiso 1 1 calc R U . . .
H27C H 0.633864 0.616466 1.028071 0.049 Uiso 1 1 calc R U . . .
C27B C 0.0639(3) 0.4110(2) 0.51376(14) 0.0393(8) Uani 1 1 d . . . . .
H27D H 0.084981 0.389807 0.473118 0.059 Uiso 1 1 calc R U . . .
H27E H 0.115075 0.458803 0.538323 0.059 Uiso 1 1 calc R U . . .
H27F H -0.005743 0.424516 0.511794 0.059 Uiso 1 1 calc R U . . .
N28A N 0.68775(19) 0.72710(14) 0.98426(10) 0.0234(5) Uani 1 1 d . . . . .
N28B N 0.0473(2) 0.27353(15) 0.51449(10) 0.0254(5) Uani 1 1 d . . . . .
C29A C 0.7032(2) 0.76688(18) 1.04970(12) 0.0260(6) Uani 1 1 d . . . . .
H29A H 0.664374 0.731695 1.068037 0.031 Uiso 1 1 calc R U . . .
H29B H 0.674304 0.816350 1.061556 0.031 Uiso 1 1 calc R U . . .
C29B C 0.0252(3) 0.23537(18) 0.44887(13) 0.0299(6) Uani 1 1 d . . . . .
H29C H 0.019526 0.276697 0.432123 0.036 Uiso 1 1 calc R U . . .
H29D H -0.043424 0.198107 0.438718 0.036 Uiso 1 1 calc R U . . .
C30A C 0.8210(2) 0.78749(17) 1.07351(12) 0.0251(6) Uani 1 1 d . . . . .
C30B C 0.1101(3) 0.18946(18) 0.41921(13) 0.0300(6) Uani 1 1 d . . . . .
C31A C 0.8603(3) 0.71209(19) 1.06979(13) 0.0311(6) Uani 1 1 d . . . . .
H31A H 0.819925 0.687042 1.093987 0.047 Uiso 1 1 calc R U . . .
H31B H 0.934922 0.725921 1.085146 0.047 Uiso 1 1 calc R U . . .
H31C H 0.851175 0.674912 1.027858 0.047 Uiso 1 1 calc R U . . .
C31B C 0.0712(3) 0.1501(2) 0.35202(14) 0.0397(8) Uani 1 1 d . . . . .
H31D H 0.004463 0.112935 0.346200 0.060 Uiso 1 1 calc R U . . .
H31E H 0.123539 0.121134 0.330481 0.060 Uiso 1 1 calc R U . . .
H31F H 0.060754 0.191180 0.336430 0.060 Uiso 1 1 calc R U . . .
C32A C 0.8321(3) 0.84372(19) 1.13980(13) 0.0295(6) Uani 1 1 d . . . . .
H32A H 0.813941 0.894519 1.142466 0.044 Uiso 1 1 calc R U . . .
H32B H 0.904854 0.853042 1.157410 0.044 Uiso 1 1 calc R U . . .
H32C H 0.784700 0.819445 1.161769 0.044 Uiso 1 1 calc R U . . .
C32B C 0.2136(3) 0.2474(2) 0.42712(15) 0.0377(7) Uani 1 1 d . . . . .
H32D H 0.201788 0.288985 0.412413 0.057 Uiso 1 1 calc R U . . .
H32E H 0.264941 0.218574 0.404243 0.057 Uiso 1 1 calc R U . . .
H32F H 0.240673 0.271879 0.469781 0.057 Uiso 1 1 calc R U . . .
C33A C 0.8865(3) 0.8295(2) 1.03832(13) 0.0318(7) Uani 1 1 d . . . . .
H33A H 0.882132 0.793223 0.996342 0.048 Uiso 1 1 calc R U . . .
H33B H 0.960042 0.845289 1.056004 0.048 Uiso 1 1 calc R U . . .
H33C H 0.859411 0.876974 1.040093 0.048 Uiso 1 1 calc R U . . .
C33B C 0.1241(4) 0.1264(2) 0.44458(17) 0.0482(10) Uani 1 1 d . . . . .
H33D H 0.149711 0.152294 0.487407 0.072 Uiso 1 1 calc R U . . .
H33E H 0.175245 0.095867 0.423165 0.072 Uiso 1 1 calc R U . . .
H33F H 0.056522 0.090509 0.439514 0.072 Uiso 1 1 calc R U . . .
C34A C 0.7216(2) 0.73459(17) 0.79363(12) 0.0225(5) Uani 1 1 d . . . . .
C34B C 0.1099(2) 0.26915(18) 0.70588(13) 0.0244(6) Uani 1 1 d . . . . .
C35A C 0.7351(3) 0.71801(18) 0.72861(13) 0.0287(6) Uani 1 1 d . . . . .
H35A H 0.752531 0.768459 0.722571 0.043 Uiso 1 1 calc R U . . .
H35B H 0.669620 0.686412 0.703765 0.043 Uiso 1 1 calc R U . . .
H35C H 0.792116 0.688327 0.717095 0.043 Uiso 1 1 calc R U . . .
C35B C 0.1243(3) 0.2830(2) 0.77157(14) 0.0325(7) Uani 1 1 d . . . . .
H35D H 0.103811 0.232316 0.776919 0.049 Uiso 1 1 calc R U . . .
H35E H 0.080312 0.320157 0.793402 0.049 Uiso 1 1 calc R U . . .
H35F H 0.198308 0.305594 0.787240 0.049 Uiso 1 1 calc R U . . .
N36A N 0.74073(18) 0.80187(14) 0.83785(11) 0.0231(5) Uani 1 1 d . . . . .
N36B N 0.1050(2) 0.20377(15) 0.66132(12) 0.0262(5) Uani 1 1 d . . . . .
C37A C 0.7729(2) 0.87701(17) 0.82937(14) 0.0264(6) Uani 1 1 d . . . . .
H37A H 0.728429 0.914807 0.850981 0.032 Uiso 1 1 calc R U . . .
H37B H 0.761218 0.867402 0.786096 0.032 Uiso 1 1 calc R U . . .
C37B C 0.1106(3) 0.12893(18) 0.66878(16) 0.0322(7) Uani 1 1 d . . . . .
H37C H 0.053615 0.086490 0.641740 0.039 Uiso 1 1 calc R U . . .
H37D H 0.099507 0.134862 0.710628 0.039 Uiso 1 1 calc R U . . .
C38A C 0.8896(3) 0.91491(18) 0.85229(14) 0.0292(6) Uani 1 1 d . . . . .
C38B C 0.2170(3) 0.1041(2) 0.65478(16) 0.0356(7) Uani 1 1 d . . . . .
C39A C 0.9608(3) 0.8596(2) 0.81835(16) 0.0354(7) Uani 1 1 d . . . . .
H39A H 0.945225 0.809527 0.825044 0.053 Uiso 1 1 calc R U . . .
H39B H 1.034508 0.885071 0.832872 0.053 Uiso 1 1 calc R U . . .
H39C H 0.948605 0.848709 0.775307 0.053 Uiso 1 1 calc R U . . .
C39B C 0.3050(3) 0.1631(2) 0.70149(16) 0.0398(8) Uani 1 1 d . . . . .
H39D H 0.309322 0.216125 0.699940 0.060 Uiso 1 1 calc R U . . .
H39E H 0.372131 0.145774 0.692790 0.060 Uiso 1 1 calc R U . . .
H39F H 0.290023 0.165178 0.741655 0.060 Uiso 1 1 calc R U . . .
C40A C 0.9117(3) 0.9922(2) 0.84043(18) 0.0430(8) Uani 1 1 d . . . . .
H40A H 0.899350 0.979941 0.797193 0.065 Uiso 1 1 calc R U . . .
H40B H 0.984964 1.018830 0.854883 0.065 Uiso 1 1 calc R U . . .
H40C H 0.864804 1.027239 0.861625 0.065 Uiso 1 1 calc R U . . .
C40B C 0.2092(4) 0.0217(3) 0.6582(3) 0.0622(12) Uani 1 1 d . . . . .
H40D H 0.190330 0.024118 0.697865 0.093 Uiso 1 1 calc R U . . .
H40E H 0.277095 0.004981 0.651836 0.093 Uiso 1 1 calc R U . . .
H40F H 0.155078 -0.016702 0.627108 0.093 Uiso 1 1 calc R U . . .
C41A C 0.9092(3) 0.9336(2) 0.91966(15) 0.0437(9) Uani 1 1 d . . . . .
H41A H 0.861185 0.967487 0.940965 0.066 Uiso 1 1 calc R U . . .
H41B H 0.982037 0.961396 0.934241 0.066 Uiso 1 1 calc R U . . .
H41C H 0.896890 0.883833 0.926979 0.066 Uiso 1 1 calc R U . . .
C41B C 0.2410(3) 0.0997(2) 0.59203(17) 0.0456(9) Uani 1 1 d . . . . .
H41D H 0.246161 0.152550 0.590005 0.068 Uiso 1 1 calc R U . . .
H41E H 0.184381 0.062058 0.562240 0.068 Uiso 1 1 calc R U . . .
H41F H 0.307708 0.081718 0.583572 0.068 Uiso 1 1 calc R U . . .
C42A C 0.4235(2) 0.56429(17) 0.74057(12) 0.0222(5) Uani 1 1 d . . . . .
C42B C -0.1007(2) 0.44583(17) 0.76112(12) 0.0211(5) Uani 1 1 d . . . . .
C43A C 0.4000(2) 0.56991(16) 0.79816(12) 0.0219(5) Uani 1 1 d . . . . .
H43A H 0.378100 0.523229 0.806464 0.026 Uiso 1 1 calc R U . . .
C43B C -0.1329(2) 0.43425(17) 0.70163(12) 0.0219(5) Uani 1 1 d . . . . .
H43B H -0.134001 0.478326 0.689904 0.026 Uiso 1 1 calc R U . . .
C44A C 0.4092(2) 0.64505(16) 0.84313(12) 0.0212(5) Uani 1 1 d . . . . .
C44B C -0.1634(2) 0.35619(16) 0.65999(12) 0.0218(5) Uani 1 1 d . . . . .
N45A N 0.43991(18) 0.71063(14) 0.83153(10) 0.0214(4) Uani 1 1 d . . . . .
N45B N -0.16156(19) 0.29403(14) 0.67583(10) 0.0230(5) Uani 1 1 d . . . . .
C46A C 0.4505(2) 0.70678(16) 0.77559(12) 0.0208(5) Uani 1 1 d . . . . .
C46B C -0.1427(2) 0.30432(17) 0.73385(12) 0.0221(5) Uani 1 1 d . . . . .
C47A C 0.4426(2) 0.63394(17) 0.72836(12) 0.0221(5) Uani 1 1 d . . . . .
H47A H 0.450144 0.631550 0.688577 0.027 Uiso 1 1 calc R U . . .
C47B C -0.1118(2) 0.38013(17) 0.77807(12) 0.0228(5) Uani 1 1 d . . . . .
H47B H -0.098615 0.386974 0.819030 0.027 Uiso 1 1 calc R U . . .
C48A C 0.3902(2) 0.66096(17) 0.90750(12) 0.0236(5) Uani 1 1 d . . . . .
C48B C -0.1952(2) 0.33477(17) 0.59419(12) 0.0241(6) Uani 1 1 d . . . . .
C49A C 0.3494(3) 0.59056(19) 0.92351(15) 0.0342(7) Uani 1 1 d . . . . .
H49A H 0.349706 0.607796 0.967205 0.051 Uiso 1 1 calc R U . . .
H49B H 0.394407 0.551022 0.909525 0.051 Uiso 1 1 calc R U . . .
H49C H 0.277410 0.566849 0.904250 0.051 Uiso 1 1 calc R U . . .
C49B C -0.1998(3) 0.40209(19) 0.57318(14) 0.0372(8) Uani 1 1 d . . . . .
H49D H -0.212826 0.381045 0.529234 0.056 Uiso 1 1 calc R U . . .
H49E H -0.132812 0.440159 0.586101 0.056 Uiso 1 1 calc R U . . .
H49F H -0.256844 0.428973 0.590489 0.056 Uiso 1 1 calc R U . . .
N50A N 0.40837(19) 0.73510(15) 0.94167(10) 0.0237(5) Uani 1 1 d . . . . .
N50B N -0.21819(19) 0.26007(14) 0.56327(10) 0.0227(5) Uani 1 1 d . . . . .
C51A C 0.3978(2) 0.76294(18) 1.00608(12) 0.0263(6) Uani 1 1 d . . . . .
H51A H 0.462256 0.801451 1.028354 0.032 Uiso 1 1 calc R U . . .
H51B H 0.390793 0.717170 1.019137 0.032 Uiso 1 1 calc R U . . .
C51B C -0.2456(2) 0.22749(17) 0.49817(12) 0.0257(6) Uani 1 1 d . . . . .
H51C H -0.205035 0.185324 0.479560 0.031 Uiso 1 1 calc R U . . .
H51D H -0.225302 0.270183 0.482444 0.031 Uiso 1 1 calc R U . . .
C52A C 0.3021(3) 0.80281(18) 1.02169(13) 0.0286(6) Uani 1 1 d . . . . .
C52B C -0.3637(2) 0.19242(18) 0.47989(13) 0.0284(6) Uani 1 1 d . . . . .
C53A C 0.3075(3) 0.8389(2) 1.09018(14) 0.0371(7) Uani 1 1 d . . . . .
H53A H 0.311963 0.797494 1.106444 0.056 Uiso 1 1 calc R U . . .
H53B H 0.244273 0.860843 1.101785 0.056 Uiso 1 1 calc R U . . .
H53C H 0.369874 0.881441 1.106237 0.056 Uiso 1 1 calc R U . . .
C53B C -0.3781(3) 0.1527(2) 0.41115(14) 0.0403(8) Uani 1 1 d . . . . .
H53D H -0.350960 0.191895 0.393815 0.060 Uiso 1 1 calc R U . . .
H53E H -0.452964 0.131856 0.397180 0.060 Uiso 1 1 calc R U . . .
H53F H -0.339448 0.108798 0.398514 0.060 Uiso 1 1 calc R U . . .
C54A C 0.2016(3) 0.7392(2) 0.99734(16) 0.0404(8) Uani 1 1 d . . . . .
H54A H 0.197693 0.714881 0.953458 0.061 Uiso 1 1 calc R U . . .
H54B H 0.140174 0.763806 1.008675 0.061 Uiso 1 1 calc R U . . .
H54C H 0.202485 0.698078 1.014328 0.061 Uiso 1 1 calc R U . . .
C54B C -0.4264(3) 0.2588(2) 0.49884(17) 0.0417(8) Uani 1 1 d . . . . .
H54D H -0.417222 0.284891 0.542729 0.062 Uiso 1 1 calc R U . . .
H54E H -0.501060 0.236356 0.485043 0.062 Uiso 1 1 calc R U . . .
H54F H -0.401356 0.297819 0.480968 0.062 Uiso 1 1 calc R U . . .
C55A C 0.3024(4) 0.8677(2) 0.99626(18) 0.0487(10) Uani 1 1 d . . . . .
H55A H 0.367589 0.907470 1.011889 0.073 Uiso 1 1 calc R U . . .
H55B H 0.241982 0.893258 1.008186 0.073 Uiso 1 1 calc R U . . .
H55C H 0.297945 0.844051 0.952321 0.073 Uiso 1 1 calc R U . . .
C55B C -0.4003(3) 0.1310(2) 0.50786(16) 0.0445(9) Uani 1 1 d . . . . .
H55D H -0.359314 0.088562 0.495001 0.067 Uiso 1 1 calc R U . . .
H55E H -0.475027 0.108104 0.494714 0.067 Uiso 1 1 calc R U . . .
H55F H -0.389932 0.156919 0.551754 0.067 Uiso 1 1 calc R U . . .
C56A C 0.4709(2) 0.78668(17) 0.76999(12) 0.0223(5) Uani 1 1 d . . . . .
C56B C -0.1538(2) 0.22789(17) 0.74497(12) 0.0233(5) Uani 1 1 d . . . . .
C57A C 0.4881(3) 0.78797(18) 0.70886(13) 0.0295(6) Uani 1 1 d . . . . .
H57A H 0.426414 0.756238 0.680426 0.044 Uiso 1 1 calc R U . . .
H57B H 0.550338 0.765512 0.695411 0.044 Uiso 1 1 calc R U . . .
H57C H 0.498848 0.843011 0.710861 0.044 Uiso 1 1 calc R U . . .
C57B C -0.1398(3) 0.23490(19) 0.80913(14) 0.0320(7) Uani 1 1 d . . . . .
H57D H -0.194816 0.260253 0.830784 0.048 Uiso 1 1 calc R U . . .
H57E H -0.070637 0.267311 0.828022 0.048 Uiso 1 1 calc R U . . .
H57F H -0.144917 0.181728 0.810493 0.048 Uiso 1 1 calc R U . . .
N58A N 0.46790(19) 0.84580(14) 0.81865(11) 0.0230(5) Uani 1 1 d . . . . .
N58B N -0.17971(19) 0.16454(15) 0.69754(11) 0.0248(5) Uani 1 1 d . . . . .
C59A C 0.4828(2) 0.92793(17) 0.82175(13) 0.0261(6) Uani 1 1 d . . . . .
H59A H 0.518740 0.931806 0.787032 0.031 Uiso 1 1 calc R U . . .
H59B H 0.528810 0.963133 0.858845 0.031 Uiso 1 1 calc R U . . .
C59B C -0.1981(3) 0.08514(18) 0.69957(14) 0.0295(6) Uani 1 1 d . . . . .
H59C H -0.171693 0.088508 0.739861 0.035 Uiso 1 1 calc R U . . .
H59D H -0.158540 0.051080 0.669673 0.035 Uiso 1 1 calc R U . . .
C60A C 0.3783(2) 0.95694(17) 0.82154(13) 0.0264(6) Uani 1 1 d . . . . .
C60B C -0.3161(3) 0.04699(18) 0.68618(14) 0.0297(6) Uani 1 1 d . . . . .
C61A C 0.3138(3) 0.94235(19) 0.86986(14) 0.0312(6) Uani 1 1 d . . . . .
H61A H 0.294041 0.884955 0.860413 0.047 Uiso 1 1 calc R U . . .
H61B H 0.250156 0.964892 0.870998 0.047 Uiso 1 1 calc R U . . .
H61C H 0.355937 0.967884 0.909089 0.047 Uiso 1 1 calc R U . . .
C61B C -0.3275(3) -0.0366(2) 0.68710(16) 0.0374(7) Uani 1 1 d . . . . .
H61D H -0.289773 -0.068527 0.655523 0.056 Uiso 1 1 calc R U . . .
H61E H -0.402109 -0.061728 0.680049 0.056 Uiso 1 1 calc R U . . .
H61F H -0.297903 -0.033360 0.726320 0.056 Uiso 1 1 calc R U . . .
C62A C 0.4057(3) 1.0468(2) 0.83576(18) 0.0397(8) Uani 1 1 d . . . . .
H62A H 0.341593 1.066184 0.830298 0.060 Uiso 1 1 calc R U . . .
H62B H 0.455504 1.057201 0.808628 0.060 Uiso 1 1 calc R U . . .
H62C H 0.437695 1.074313 0.877434 0.060 Uiso 1 1 calc R U . . .
C62B C -0.3777(3) 0.0950(2) 0.73446(18) 0.0407(8) Uani 1 1 d . . . . .
H62D H -0.351378 0.096309 0.773705 0.061 Uiso 1 1 calc R U . . .
H62E H -0.452394 0.070053 0.725369 0.061 Uiso 1 1 calc R U . . .
H62F H -0.368802 0.149461 0.735306 0.061 Uiso 1 1 calc R U . . .
C63A C 0.3134(3) 0.9154(2) 0.75999(15) 0.0365(7) Uani 1 1 d . . . . .
H63A H 0.352751 0.927664 0.729475 0.055 Uiso 1 1 calc R U . . .
H63B H 0.246738 0.934174 0.761293 0.055 Uiso 1 1 calc R U . . .
H63C H 0.299065 0.857665 0.749855 0.055 Uiso 1 1 calc R U . . .
C63B C -0.3584(3) 0.0422(3) 0.62458(17) 0.0507(11) Uani 1 1 d . . . . .
H63D H -0.352798 0.096074 0.624583 0.076 Uiso 1 1 calc R U . . .
H63E H -0.432254 0.015059 0.615519 0.076 Uiso 1 1 calc R U . . .
H63F H -0.317264 0.012318 0.594023 0.076 Uiso 1 1 calc R U . . .
O80A O 0.4340(5) 0.4025(3) 0.39196(19) 0.0635(16) Uani 0.5 1 d D . P A -1
O80B O 0.0088(4) 0.4280(3) 0.91754(18) 0.0505(13) Uani 0.5 1 d D . P B -1
C81A C 0.3791(5) 0.4674(4) 0.4126(2) 0.056(2) Uani 0.5 1 d D . P A -1
H81A H 0.304526 0.449818 0.395307 0.068 Uiso 0.5 1 calc R U P A -1
H81B H 0.411574 0.511436 0.400477 0.068 Uiso 0.5 1 calc R U P A -1
C81B C -0.0612(5) 0.4152(3) 0.9593(3) 0.0536(19) Uani 0.5 1 d D . P B -1
H81C H -0.032163 0.385842 0.981626 0.064 Uiso 0.5 1 calc R U P B -1
H81D H -0.130770 0.384312 0.938092 0.064 Uiso 0.5 1 calc R U P B -1
C82A C 0.3874(7) 0.4948(4) 0.4810(2) 0.081(3) Uani 0.5 1 d D U P A -1
H82A H 0.328329 0.465675 0.494144 0.097 Uiso 0.5 1 calc R U P A -1
H82B H 0.389085 0.552765 0.500055 0.097 Uiso 0.5 1 calc R U P A -1
C82B C -0.0711(6) 0.4983(4) 1.0023(3) 0.073(3) Uani 0.5 1 d D . P B -1
H82C H -0.086167 0.498552 1.042429 0.088 Uiso 0.5 1 calc R U P B -1
H82D H -0.126595 0.518675 0.986139 0.088 Uiso 0.5 1 calc R U P B -1
C83A C 0.4924(6) 0.4739(4) 0.4952(2) 0.083(3) Uani 0.5 1 d D . P A -1
H83A H 0.552625 0.515840 0.496850 0.100 Uiso 0.5 1 calc R U P A -1
H83B H 0.495012 0.465661 0.533753 0.100 Uiso 0.5 1 calc R U P A -1
C83B C 0.0384(7) 0.5468(3) 1.0047(3) 0.084(3) Uani 0.5 1 d D U P B -1
H83C H 0.036352 0.603744 1.014834 0.101 Uiso 0.5 1 calc R U P B -1
H83D H 0.089149 0.541760 1.034393 0.101 Uiso 0.5 1 calc R U P B -1
C84A C 0.4913(6) 0.3964(4) 0.4419(3) 0.066(2) Uani 0.5 1 d D . P A -1
H84A H 0.563944 0.389989 0.433192 0.079 Uiso 0.5 1 calc R U P A -1
H84B H 0.456328 0.350116 0.450610 0.079 Uiso 0.5 1 calc R U P A -1
C84B C 0.0662(6) 0.5084(4) 0.9409(3) 0.089(3) Uani 0.5 1 d D U P B -1
H84C H 0.046214 0.537567 0.915895 0.107 Uiso 0.5 1 calc R U P B -1
H84D H 0.142736 0.509340 0.941116 0.107 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A Cl2A 2.2191(8) . ?
Cu1A Cu3A 2.6982(6) . ?
Cu1A N23A 2.005(2) . ?
Cu1A N28A 2.254(2) . ?
Cu1A N36A 2.247(2) . ?
Cu1B Cl2B 2.2318(8) . ?
Cu1B Cu3B 2.7124(6) . ?
Cu1B N23B 2.005(2) . ?
Cu1B N28B 2.229(3) . ?
Cu1B N36B 2.264(3) . ?
Cl2A Cu3A 2.2268(8) . ?
Cl2B Cu3B 2.2187(8) . ?
Cu3A N45A 2.005(2) . ?
Cu3A N50A 2.191(2) . ?
Cu3A N58A 2.241(2) . ?
Cu3B N45B 2.008(2) . ?
Cu3B N50B 2.230(2) . ?
Cu3B N58B 2.255(2) . ?
Cu4A Cl5A 2.1137(10) . ?
Cu4A Cl6A 2.1126(10) . ?
Cu4B Cl5B 2.1072(15) . ?
Cu4B Cl6B 2.1040(14) . ?
C10A C11A 1.367(4) . ?
C10A C15A 1.452(4) . ?
C10A C20A 1.488(4) . ?
C10B C11B 1.377(4) . ?
C10B C15B 1.441(4) . ?
C10B C20B 1.488(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.409(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.404(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.360(5) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.362(4) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.417(4) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.420(4) . ?
C14A C15A 1.428(4) . ?
C14A C19A 1.424(4) . ?
C14B C15B 1.429(4) . ?
C14B C19B 1.415(4) . ?
C15A C16A 1.435(4) . ?
C15B C16B 1.442(4) . ?
C16A C17A 1.380(4) . ?
C16A C42A 1.485(4) . ?
C16B C17B 1.379(4) . ?
C16B C42B 1.486(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.408(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.406(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.354(5) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.366(5) . ?
C19A H19A 0.9500 . ?
C19B H19B 0.9500 . ?
C20A C21A 1.402(4) . ?
C20A C25A 1.396(4) . ?
C20B C21B 1.403(4) . ?
C20B C25B 1.386(4) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.391(4) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.391(4) . ?
C22A N23A 1.341(4) . ?
C22A C26A 1.504(4) . ?
C22B N23B 1.332(4) . ?
C22B C26B 1.506(4) . ?
N23A C24A 1.335(4) . ?
N23B C24B 1.340(4) . ?
C24A C25A 1.394(4) . ?
C24A C34A 1.501(4) . ?
C24B C25B 1.397(4) . ?
C24B C34B 1.493(4) . ?
C25A H25A 0.9500 . ?
C25B H25B 0.9500 . ?
C26A C27A 1.503(4) . ?
C26A N28A 1.277(4) . ?
C26B C27B 1.509(4) . ?
C26B N28B 1.277(4) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
N28A C29A 1.462(3) . ?
N28B C29B 1.468(4) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29A C30A 1.545(4) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C29B C30B 1.538(4) . ?
C30A C31A 1.527(4) . ?
C30A C32A 1.537(4) . ?
C30A C33A 1.531(4) . ?
C30B C31B 1.533(4) . ?
C30B C32B 1.527(5) . ?
C30B C33B 1.522(5) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34A C35A 1.502(4) . ?
C34A N36A 1.282(4) . ?
C34B C35B 1.503(4) . ?
C34B N36B 1.277(4) . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
N36A C37A 1.462(4) . ?
N36B C37B 1.461(4) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.545(4) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.536(5) . ?
C38A C39A 1.523(5) . ?
C38A C40A 1.529(4) . ?
C38A C41A 1.529(4) . ?
C38B C39B 1.531(5) . ?
C38B C40B 1.532(5) . ?
C38B C41B 1.527(5) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42A C43A 1.399(4) . ?
C42A C47A 1.398(4) . ?
C42B C43B 1.401(4) . ?
C42B C47B 1.394(4) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.393(4) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.398(4) . ?
C44A N45A 1.334(4) . ?
C44A C48A 1.504(4) . ?
C44B N45B 1.330(4) . ?
C44B C48B 1.506(4) . ?
N45A C46A 1.333(4) . ?
N45B C46B 1.343(4) . ?
C46A C47A 1.390(4) . ?
C46A C56A 1.502(4) . ?
C46B C47B 1.392(4) . ?
C46B C56B 1.506(4) . ?
C47A H47A 0.9500 . ?
C47B H47B 0.9500 . ?
C48A C49A 1.499(4) . ?
C48A N50A 1.285(4) . ?
C48B C49B 1.503(4) . ?
C48B N50B 1.277(4) . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
N50A C51A 1.463(3) . ?
N50B C51B 1.462(3) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C52A 1.535(4) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.539(4) . ?
C52A C53A 1.528(4) . ?
C52A C54A 1.532(5) . ?
C52A C55A 1.522(5) . ?
C52B C53B 1.533(4) . ?
C52B C54B 1.519(5) . ?
C52B C55B 1.531(5) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56A C57A 1.502(4) . ?
C56A N58A 1.283(4) . ?
C56B C57B 1.500(4) . ?
C56B N58B 1.282(4) . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
N58A C59A 1.462(4) . ?
N58B C59B 1.456(4) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C59A C60A 1.537(4) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C60B 1.542(4) . ?
C60A C61A 1.532(4) . ?
C60A C62A 1.533(4) . ?
C60A C63A 1.532(4) . ?
C60B C61B 1.526(4) . ?
C60B C62B 1.526(5) . ?
C60B C63B 1.524(4) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
O80A C81A 1.4334(9) . ?
O80A C84A 1.4347(9) . ?
O80B C81B 1.4358(9) . ?
O80B C84B 1.4317(9) . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C81A C82A 1.5273(10) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C81B C82B 1.5309(10) . ?
C82A H82A 0.9900 . ?
C82A H82B 0.9900 . ?
C82A C83A 1.5336(10) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C82B C83B 1.5318(10) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C83A C84A 1.5291(10) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C83B C84B 1.5235(10) . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?

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
Cl2A Cu1A Cu3A 52.77(2) . . ?
Cl2A Cu1A N28A 110.79(7) . . ?
Cl2A Cu1A N36A 106.80(7) . . ?
N23A Cu1A Cl2A 153.70(7) . . ?
N23A Cu1A Cu3A 101.02(7) . . ?
N23A Cu1A N28A 74.49(9) . . ?
N23A Cu1A N36A 75.06(9) . . ?
N28A Cu1A Cu3A 111.83(6) . . ?
N36A Cu1A Cu3A 96.24(6) . . ?
N36A Cu1A N28A 141.76(9) . . ?
Cl2B Cu1B Cu3B 52.23(2) . . ?
Cl2B Cu1B N36B 102.10(7) . . ?
N23B Cu1B Cl2B 150.06(7) . . ?
N23B Cu1B Cu3B 97.88(7) . . ?
N23B Cu1B N28B 75.35(9) . . ?
N23B Cu1B N36B 74.14(9) . . ?
N28B Cu1B Cl2B 115.89(7) . . ?
N28B Cu1B Cu3B 114.64(7) . . ?
N28B Cu1B N36B 141.65(9) . . ?
N36B Cu1B Cu3B 92.15(7) . . ?
Cu1A Cl2A Cu3A 74.73(3) . . ?
Cu3B Cl2B Cu1B 75.10(3) . . ?
Cl2A Cu3A Cu1A 52.50(2) . . ?
Cl2A Cu3A N58A 109.83(7) . . ?
N45A Cu3A Cu1A 96.38(7) . . ?
N45A Cu3A Cl2A 148.48(7) . . ?
N45A Cu3A N50A 75.72(9) . . ?
N45A Cu3A N58A 74.58(9) . . ?
N50A Cu3A Cu1A 95.60(7) . . ?
N50A Cu3A Cl2A 108.72(7) . . ?
N50A Cu3A N58A 141.04(9) . . ?
N58A Cu3A Cu1A 112.21(7) . . ?
Cl2B Cu3B Cu1B 52.67(2) . . ?
Cl2B Cu3B N50B 105.24(6) . . ?
Cl2B Cu3B N58B 112.26(7) . . ?
N45B Cu3B Cu1B 100.74(7) . . ?
N45B Cu3B Cl2B 153.20(7) . . ?
N45B Cu3B N50B 75.13(9) . . ?
N45B Cu3B N58B 74.51(9) . . ?
N50B Cu3B Cu1B 90.75(6) . . ?
N50B Cu3B N58B 141.89(9) . . ?
N58B Cu3B Cu1B 117.13(7) . . ?
Cl6A Cu4A Cl5A 172.72(4) . . ?
Cl6B Cu4B Cl5B 172.10(5) . . ?
C11A C10A C15A 120.0(3) . . ?
C11A C10A C20A 117.3(3) . . ?
C15A C10A C20A 122.7(2) . . ?
C11B C10B C15B 119.6(3) . . ?
C11B C10B C20B 116.1(2) . . ?
C15B C10B C20B 124.3(3) . . ?
C10A C11A H11A 119.0 . . ?
C10A C11A C12A 122.1(3) . . ?
C12A C11A H11A 119.0 . . ?
C10B C11B H11B 119.0 . . ?
C10B C11B C12B 122.1(3) . . ?
C12B C11B H11B 119.0 . . ?
C11A C12A H12A 120.4 . . ?
C13A C12A C11A 119.3(3) . . ?
C13A C12A H12A 120.4 . . ?
C11B C12B H12B 120.2 . . ?
C13B C12B C11B 119.7(3) . . ?
C13B C12B H12B 120.2 . . ?
C12A C13A H13A 119.4 . . ?
C12A C13A C14A 121.2(3) . . ?
C14A C13A H13A 119.4 . . ?
C12B C13B H13B 119.6 . . ?
C12B C13B C14B 120.7(3) . . ?
C14B C13B H13B 119.6 . . ?
C13A C14A C15A 120.3(3) . . ?
C13A C14A C19A 119.8(3) . . ?
C19A C14A C15A 119.8(3) . . ?
C13B C14B C15B 120.3(3) . . ?
C19B C14B C13B 119.1(3) . . ?
C19B C14B C15B 120.6(3) . . ?
C14A C15A C10A 116.7(3) . . ?
C14A C15A C16A 117.5(3) . . ?
C16A C15A C10A 125.7(2) . . ?
C10B C15B C16B 125.8(3) . . ?
C14B C15B C10B 117.4(3) . . ?
C14B C15B C16B 116.8(3) . . ?
C15A C16A C42A 123.8(3) . . ?
C17A C16A C15A 120.0(3) . . ?
C17A C16A C42A 116.1(3) . . ?
C15B C16B C42B 123.7(2) . . ?
C17B C16B C15B 120.0(3) . . ?
C17B C16B C42B 116.1(3) . . ?
C16A C17A H17A 119.4 . . ?
C16A C17A C18A 121.2(3) . . ?
C18A C17A H17A 119.4 . . ?
C16B C17B H17B 119.1 . . ?
C16B C17B C18B 121.9(3) . . ?
C18B C17B H17B 119.1 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0(3) . . ?
C19A C18A H18A 120.0 . . ?
C17B C18B H18B 120.3 . . ?
C19B C18B C17B 119.3(3) . . ?
C19B C18B H18B 120.3 . . ?
C14A C19A H19A 119.6 . . ?
C18A C19A C14A 120.9(3) . . ?
C18A C19A H19A 119.6 . . ?
C14B C19B H19B 119.5 . . ?
C18B C19B C14B 120.9(3) . . ?
C18B C19B H19B 119.5 . . ?
C21A C20A C10A 120.9(2) . . ?
C25A C20A C10A 120.6(2) . . ?
C25A C20A C21A 118.4(2) . . ?
C21B C20B C10B 119.9(2) . . ?
C25B C20B C10B 122.3(2) . . ?
C25B C20B C21B 117.8(2) . . ?
C20A C21A H21A 120.5 . . ?
C22A C21A C20A 118.9(3) . . ?
C22A C21A H21A 120.5 . . ?
C20B C21B H21B 120.4 . . ?
C22B C21B C20B 119.2(3) . . ?
C22B C21B H21B 120.4 . . ?
C21A C22A C26A 124.9(3) . . ?
N23A C22A C21A 121.1(3) . . ?
N23A C22A C26A 114.1(2) . . ?
C21B C22B C26B 124.5(3) . . ?
N23B C22B C21B 121.3(2) . . ?
N23B C22B C26B 114.1(2) . . ?
C22A N23A Cu1A 119.20(19) . . ?
C24A N23A Cu1A 119.72(19) . . ?
C24A N23A C22A 120.6(2) . . ?
C22B N23B Cu1B 119.45(19) . . ?
C22B N23B C24B 120.4(2) . . ?
C24B N23B Cu1B 119.67(19) . . ?
N23A C24A C25A 121.1(3) . . ?
N23A C24A C34A 114.7(2) . . ?
C25A C24A C34A 124.1(2) . . ?
N23B C24B C25B 120.6(3) . . ?
N23B C24B C34B 114.1(2) . . ?
C25B C24B C34B 125.2(3) . . ?
C20A C25A H25A 120.5 . . ?
C24A C25A C20A 119.0(3) . . ?
C24A C25A H25A 120.5 . . ?
C20B C25B C24B 119.8(2) . . ?
C20B C25B H25B 120.1 . . ?
C24B C25B H25B 120.1 . . ?
C27A C26A C22A 117.2(2) . . ?
N28A C26A C22A 114.7(2) . . ?
N28A C26A C27A 128.0(3) . . ?
C22B C26B C27B 117.2(3) . . ?
N28B C26B C22B 115.2(3) . . ?
N28B C26B C27B 127.6(3) . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26A N28A Cu1A 112.70(19) . . ?
C26A N28A C29A 123.6(3) . . ?
C29A N28A Cu1A 122.01(19) . . ?
C26B N28B Cu1B 113.58(19) . . ?
C26B N28B C29B 121.7(3) . . ?
C29B N28B Cu1B 123.54(19) . . ?
N28A C29A H29A 109.4 . . ?
N28A C29A H29B 109.4 . . ?
N28A C29A C30A 111.2(2) . . ?
H29A C29A H29B 108.0 . . ?
C30A C29A H29A 109.4 . . ?
C30A C29A H29B 109.4 . . ?
N28B C29B H29C 109.0 . . ?
N28B C29B H29D 109.0 . . ?
N28B C29B C30B 113.1(3) . . ?
H29C C29B H29D 107.8 . . ?
C30B C29B H29C 109.0 . . ?
C30B C29B H29D 109.0 . . ?
C31A C30A C29A 110.2(2) . . ?
C31A C30A C32A 108.7(2) . . ?
C31A C30A C33A 110.2(3) . . ?
C32A C30A C29A 107.6(2) . . ?
C33A C30A C29A 111.0(2) . . ?
C33A C30A C32A 109.0(2) . . ?
C31B C30B C29B 105.8(3) . . ?
C32B C30B C29B 110.0(3) . . ?
C32B C30B C31B 108.5(3) . . ?
C33B C30B C29B 111.2(3) . . ?
C33B C30B C31B 110.2(3) . . ?
C33B C30B C32B 111.0(3) . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30A C32A H32A 109.5 . . ?
C30A C32A H32B 109.5 . . ?
C30A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30B C32B H32D 109.5 . . ?
C30B C32B H32E 109.5 . . ?
C30B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30A C33A H33A 109.5 . . ?
C30A C33A H33B 109.5 . . ?
C30A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30B C33B H33D 109.5 . . ?
C30B C33B H33E 109.5 . . ?
C30B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C24A C34A C35A 116.9(2) . . ?
N36A C34A C24A 114.9(2) . . ?
N36A C34A C35A 128.2(3) . . ?
C24B C34B C35B 117.6(3) . . ?
N36B C34B C24B 114.8(3) . . ?
N36B C34B C35B 127.6(3) . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34A N36A Cu1A 113.34(19) . . ?
C34A N36A C37A 122.0(2) . . ?
C37A N36A Cu1A 122.96(18) . . ?
C34B N36B Cu1B 111.9(2) . . ?
C34B N36B C37B 122.5(3) . . ?
C37B N36B Cu1B 122.0(2) . . ?
N36A C37A H37A 109.1 . . ?
N36A C37A H37B 109.1 . . ?
N36A C37A C38A 112.5(2) . . ?
H37A C37A H37B 107.8 . . ?
C38A C37A H37A 109.1 . . ?
C38A C37A H37B 109.1 . . ?
N36B C37B H37C 109.2 . . ?
N36B C37B H37D 109.2 . . ?
N36B C37B C38B 112.0(3) . . ?
H37C C37B H37D 107.9 . . ?
C38B C37B H37C 109.2 . . ?
C38B C37B H37D 109.2 . . ?
C39A C38A C37A 110.6(2) . . ?
C39A C38A C40A 109.5(3) . . ?
C39A C38A C41A 110.0(3) . . ?
C40A C38A C37A 106.6(3) . . ?
C41A C38A C37A 110.3(3) . . ?
C41A C38A C40A 109.7(3) . . ?
C39B C38B C37B 110.2(3) . . ?
C39B C38B C40B 109.3(3) . . ?
C40B C38B C37B 106.9(3) . . ?
C41B C38B C37B 111.1(3) . . ?
C41B C38B C39B 109.7(3) . . ?
C41B C38B C40B 109.6(3) . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38B C40B H40D 109.5 . . ?
C38B C40B H40E 109.5 . . ?
C38B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38A C41A H41A 109.5 . . ?
C38A C41A H41B 109.5 . . ?
C38A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C38B C41B H41D 109.5 . . ?
C38B C41B H41E 109.5 . . ?
C38B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C43A C42A C16A 121.1(3) . . ?
C47A C42A C16A 120.3(3) . . ?
C47A C42A C43A 118.5(2) . . ?
C43B C42B C16B 120.0(3) . . ?
C47B C42B C16B 120.9(2) . . ?
C47B C42B C43B 119.0(2) . . ?
C42A C43A H43A 120.5 . . ?
C44A C43A C42A 119.0(3) . . ?
C44A C43A H43A 120.5 . . ?
C42B C43B H43B 120.9 . . ?
C44B C43B C42B 118.3(3) . . ?
C44B C43B H43B 120.9 . . ?
C43A C44A C48A 125.3(3) . . ?
N45A C44A C43A 120.6(3) . . ?
N45A C44A C48A 114.1(2) . . ?
C43B C44B C48B 124.1(3) . . ?
N45B C44B C43B 121.4(3) . . ?
N45B C44B C48B 114.5(2) . . ?
C44A N45A Cu3A 119.02(18) . . ?
C46A N45A Cu3A 119.41(19) . . ?
C46A N45A C44A 121.2(2) . . ?
C44B N45B Cu3B 118.90(19) . . ?
C44B N45B C46B 120.6(2) . . ?
C46B N45B Cu3B 119.9(2) . . ?
N45A C46A C47A 121.0(3) . . ?
N45A C46A C56A 113.8(2) . . ?
C47A C46A C56A 125.2(3) . . ?
N45B C46B C47B 121.1(3) . . ?
N45B C46B C56B 114.1(2) . . ?
C47B C46B C56B 124.7(3) . . ?
C42A C47A H47A 120.7 . . ?
C46A C47A C42A 118.7(3) . . ?
C46A C47A H47A 120.7 . . ?
C42B C47B H47B 120.6 . . ?
C46B C47B C42B 118.7(3) . . ?
C46B C47B H47B 120.6 . . ?
C49A C48A C44A 117.4(2) . . ?
N50A C48A C44A 114.4(3) . . ?
N50A C48A C49A 128.2(3) . . ?
C49B C48B C44B 117.3(2) . . ?
N50B C48B C44B 114.6(3) . . ?
N50B C48B C49B 128.0(3) . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
C48A C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C48A N50A Cu3A 114.52(19) . . ?
C48A N50A C51A 122.9(3) . . ?
C51A N50A Cu3A 121.59(19) . . ?
C48B N50B Cu3B 113.20(18) . . ?
C48B N50B C51B 122.8(2) . . ?
C51B N50B Cu3B 121.57(18) . . ?
N50A C51A H51A 109.2 . . ?
N50A C51A H51B 109.2 . . ?
N50A C51A C52A 112.1(2) . . ?
H51A C51A H51B 107.9 . . ?
C52A C51A H51A 109.2 . . ?
C52A C51A H51B 109.2 . . ?
N50B C51B H51C 109.1 . . ?
N50B C51B H51D 109.1 . . ?
N50B C51B C52B 112.6(2) . . ?
H51C C51B H51D 107.8 . . ?
C52B C51B H51C 109.1 . . ?
C52B C51B H51D 109.1 . . ?
C53A C52A C51A 107.3(3) . . ?
C53A C52A C54A 108.6(3) . . ?
C54A C52A C51A 109.0(3) . . ?
C55A C52A C51A 111.4(3) . . ?
C55A C52A C53A 109.9(3) . . ?
C55A C52A C54A 110.6(3) . . ?
C53B C52B C51B 106.5(3) . . ?
C54B C52B C51B 109.9(3) . . ?
C54B C52B C53B 108.8(3) . . ?
C54B C52B C55B 110.6(3) . . ?
C55B C52B C51B 110.6(3) . . ?
C55B C52B C53B 110.2(3) . . ?
C52A C53A H53A 109.5 . . ?
C52A C53A H53B 109.5 . . ?
C52A C53A H53C 109.5 . . ?
H53A C53A H53B 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C52B C53B H53D 109.5 . . ?
C52B C53B H53E 109.5 . . ?
C52B C53B H53F 109.5 . . ?
H53D C53B H53E 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C52A C54A H54A 109.5 . . ?
C52A C54A H54B 109.5 . . ?
C52A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52B C54B H54D 109.5 . . ?
C52B C54B H54E 109.5 . . ?
C52B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C52A C55A H55A 109.5 . . ?
C52A C55A H55B 109.5 . . ?
C52A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C52B C55B H55D 109.5 . . ?
C52B C55B H55E 109.5 . . ?
C52B C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C57A C56A C46A 117.2(2) . . ?
N58A C56A C46A 114.7(2) . . ?
N58A C56A C57A 128.0(3) . . ?
C57B C56B C46B 117.0(2) . . ?
N58B C56B C46B 114.5(2) . . ?
N58B C56B C57B 128.3(3) . . ?
C56A C57A H57A 109.5 . . ?
C56A C57A H57B 109.5 . . ?
C56A C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C56B C57B H57D 109.5 . . ?
C56B C57B H57E 109.5 . . ?
C56B C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C56A N58A Cu3A 112.25(19) . . ?
C56A N58A C59A 122.8(2) . . ?
C59A N58A Cu3A 122.63(18) . . ?
C56B N58B Cu3B 113.62(19) . . ?
C56B N58B C59B 122.5(3) . . ?
C59B N58B Cu3B 123.09(19) . . ?
N58A C59A H59A 109.1 . . ?
N58A C59A H59B 109.1 . . ?
N58A C59A C60A 112.4(2) . . ?
H59A C59A H59B 107.9 . . ?
C60A C59A H59A 109.1 . . ?
C60A C59A H59B 109.1 . . ?
N58B C59B H59C 109.4 . . ?
N58B C59B H59D 109.4 . . ?
N58B C59B C60B 111.3(3) . . ?
H59C C59B H59D 108.0 . . ?
C60B C59B H59C 109.4 . . ?
C60B C59B H59D 109.4 . . ?
C61A C60A C59A 110.8(3) . . ?
C61A C60A C62A 109.0(3) . . ?
C61A C60A C63A 109.5(3) . . ?
C62A C60A C59A 107.0(3) . . ?
C63A C60A C59A 111.1(3) . . ?
C63A C60A C62A 109.4(3) . . ?
C61B C60B C59B 107.7(3) . . ?
C62B C60B C59B 110.4(3) . . ?
C62B C60B C61B 108.7(3) . . ?
C63B C60B C59B 110.1(3) . . ?
C63B C60B C61B 109.8(3) . . ?
C63B C60B C62B 110.1(3) . . ?
C60A C61A H61A 109.5 . . ?
C60A C61A H61B 109.5 . . ?
C60A C61A H61C 109.5 . . ?
H61A C61A H61B 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C60B C61B H61D 109.5 . . ?
C60B C61B H61E 109.5 . . ?
C60B C61B H61F 109.5 . . ?
H61D C61B H61E 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C60A C62A H62A 109.5 . . ?
C60A C62A H62B 109.5 . . ?
C60A C62A H62C 109.5 . . ?
H62A C62A H62B 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C60B C62B H62D 109.5 . . ?
C60B C62B H62E 109.5 . . ?
C60B C62B H62F 109.5 . . ?
H62D C62B H62E 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C60A C63A H63A 109.5 . . ?
C60A C63A H63B 109.5 . . ?
C60A C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C60B C63B H63D 109.5 . . ?
C60B C63B H63E 109.5 . . ?
C60B C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C81A O80A C84A 110.11(6) . . ?
C84B O80B C81B 110.08(6) . . ?
O80A C81A H81A 110.4 . . ?
O80A C81A H81B 110.4 . . ?
O80A C81A C82A 106.46(8) . . ?
H81A C81A H81B 108.6 . . ?
C82A C81A H81A 110.4 . . ?
C82A C81A H81B 110.4 . . ?
O80B C81B H81C 110.6 . . ?
O80B C81B H81D 110.6 . . ?
O80B C81B C82B 105.67(9) . . ?
H81C C81B H81D 108.7 . . ?
C82B C81B H81C 110.6 . . ?
C82B C81B H81D 110.6 . . ?
C81A C82A H82A 111.4 . . ?
C81A C82A H82B 111.4 . . ?
C81A C82A C83A 101.94(9) . . ?
H82A C82A H82B 109.2 . . ?
C83A C82A H82A 111.4 . . ?
C83A C82A H82B 111.4 . . ?
C81B C82B H82C 111.4 . . ?
C81B C82B H82D 111.4 . . ?
C81B C82B C83B 101.63(9) . . ?
H82C C82B H82D 109.3 . . ?
C83B C82B H82C 111.4 . . ?
C83B C82B H82D 111.4 . . ?
C82A C83A H83A 111.4 . . ?
C82A C83A H83B 111.4 . . ?
H83A C83A H83B 109.3 . . ?
C84A C83A C82A 101.72(9) . . ?
C84A C83A H83A 111.4 . . ?
C84A C83A H83B 111.4 . . ?
C82B C83B H83C 111.3 . . ?
C82B C83B H83D 111.3 . . ?
H83C C83B H83D 109.2 . . ?
C84B C83B C82B 102.45(9) . . ?
C84B C83B H83C 111.3 . . ?
C84B C83B H83D 111.3 . . ?
O80A C84A C83A 106.09(8) . . ?
O80A C84A H84A 110.5 . . ?
O80A C84A H84B 110.5 . . ?
C83A C84A H84A 110.5 . . ?
C83A C84A H84B 110.5 . . ?
H84A C84A H84B 108.7 . . ?
O80B C84B C83B 106.87(7) . . ?
O80B C84B H84C 110.3 . . ?
O80B C84B H84D 110.3 . . ?
C83B C84B H84C 110.3 . . ?
C83B C84B H84D 110.3 . . ?
H84C C84B H84D 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1A N23A C24A C25A -164.0(2) . . . . ?
Cu1A N23A C24A C34A 11.6(3) . . . . ?
Cu1A N28A C29A C30A -91.8(3) . . . . ?
Cu1A N36A C37A C38A 87.0(3) . . . . ?
Cu1B N23B C24B C25B -165.0(2) . . . . ?
Cu1B N23B C24B C34B 12.4(3) . . . . ?
Cu1B N28B C29B C30B -74.3(3) . . . . ?
Cu1B N36B C37B C38B 96.9(3) . . . . ?
Cu3A N45A C46A C47A 165.2(2) . . . . ?
Cu3A N45A C46A C56A -14.8(3) . . . . ?
Cu3A N50A C51A C52A 83.4(3) . . . . ?
Cu3A N58A C59A C60A -97.2(3) . . . . ?
Cu3B N45B C46B C47B 163.0(2) . . . . ?
Cu3B N45B C46B C56B -14.7(3) . . . . ?
Cu3B N50B C51B C52B 92.4(3) . . . . ?
Cu3B N58B C59B C60B -83.1(3) . . . . ?
C10A C11A C12A C13A 1.4(5) . . . . ?
C10A C15A C16A C17A 170.2(3) . . . . ?
C10A C15A C16A C42A -14.0(4) . . . . ?
C10A C20A C21A C22A -173.1(3) . . . . ?
C10A C20A C25A C24A 172.2(3) . . . . ?
C10B C11B C12B C13B 1.1(4) . . . . ?
C10B C15B C16B C17B 172.7(3) . . . . ?
C10B C15B C16B C42B -12.1(4) . . . . ?
C10B C20B C21B C22B -174.7(3) . . . . ?
C10B C20B C25B C24B 173.6(3) . . . . ?
C11A C10A C15A C14A -7.0(4) . . . . ?
C11A C10A C15A C16A 174.3(3) . . . . ?
C11A C10A C20A C21A -59.1(4) . . . . ?
C11A C10A C20A C25A 120.7(3) . . . . ?
C11A C12A C13A C14A -2.5(5) . . . . ?
C11B C10B C15B C14B -5.8(4) . . . . ?
C11B C10B C15B C16B 174.1(3) . . . . ?
C11B C10B C20B C21B -57.4(4) . . . . ?
C11B C10B C20B C25B 121.1(3) . . . . ?
C11B C12B C13B C14B -2.7(4) . . . . ?
C12A C13A C14A C15A -1.3(5) . . . . ?
C12A C13A C14A C19A 177.9(3) . . . . ?
C12B C13B C14B C15B -0.1(4) . . . . ?
C12B C13B C14B C19B 179.5(3) . . . . ?
C13A C14A C15A C10A 5.9(4) . . . . ?
C13A C14A C15A C16A -175.2(3) . . . . ?
C13A C14A C19A C18A -178.3(3) . . . . ?
C13B C14B C15B C10B 4.3(4) . . . . ?
C13B C14B C15B C16B -175.6(3) . . . . ?
C13B C14B C19B C18B -178.9(3) . . . . ?
C14A C15A C16A C17A -8.5(4) . . . . ?
C14A C15A C16A C42A 167.3(3) . . . . ?
C14B C15B C16B C17B -7.4(4) . . . . ?
C14B C15B C16B C42B 167.8(3) . . . . ?
C15A C10A C11A C12A 3.5(4) . . . . ?
C15A C10A C20A C21A 124.0(3) . . . . ?
C15A C10A C20A C25A -56.2(4) . . . . ?
C15A C14A C19A C18A 1.0(5) . . . . ?
C15A C16A C17A C18A 5.1(5) . . . . ?
C15A C16A C42A C43A -53.7(4) . . . . ?
C15A C16A C42A C47A 129.5(3) . . . . ?
C15B C10B C11B C12B 3.3(4) . . . . ?
C15B C10B C20B C21B 123.5(3) . . . . ?
C15B C10B C20B C25B -57.9(4) . . . . ?
C15B C14B C19B C18B 0.7(5) . . . . ?
C15B C16B C17B C18B 4.8(5) . . . . ?
C15B C16B C42B C43B -54.9(4) . . . . ?
C15B C16B C42B C47B 127.1(3) . . . . ?
C16A C17A C18A C19A 1.6(5) . . . . ?
C16A C42A C43A C44A 175.3(3) . . . . ?
C16A C42A C47A C46A -175.2(3) . . . . ?
C16B C17B C18B C19B 0.9(5) . . . . ?
C16B C42B C43B C44B 174.5(3) . . . . ?
C16B C42B C47B C46B -174.4(3) . . . . ?
C17A C16A C42A C43A 122.2(3) . . . . ?
C17A C16A C42A C47A -54.6(4) . . . . ?
C17A C18A C19A C14A -4.7(5) . . . . ?
C17B C16B C42B C43B 120.5(3) . . . . ?
C17B C16B C42B C47B -57.5(4) . . . . ?
C17B C18B C19B C14B -3.7(5) . . . . ?
C19A C14A C15A C10A -173.3(3) . . . . ?
C19A C14A C15A C16A 5.5(4) . . . . ?
C19B C14B C15B C10B -175.3(3) . . . . ?
C19B C14B C15B C16B 4.8(4) . . . . ?
C20A C10A C11A C12A -173.5(3) . . . . ?
C20A C10A C15A C14A 169.8(3) . . . . ?
C20A C10A C15A C16A -8.9(4) . . . . ?
C20A C21A C22A N23A 1.1(4) . . . . ?
C20A C21A C22A C26A -179.8(3) . . . . ?
C20B C10B C11B C12B -175.8(3) . . . . ?
C20B C10B C15B C14B 173.2(3) . . . . ?
C20B C10B C15B C16B -6.9(4) . . . . ?
C20B C21B C22B N23B 1.4(4) . . . . ?
C20B C21B C22B C26B 178.4(3) . . . . ?
C21A C20A C25A C24A -8.0(4) . . . . ?
C21A C22A N23A Cu1A 163.1(2) . . . . ?
C21A C22A N23A C24A -8.7(4) . . . . ?
C21A C22A C26A C27A 0.6(4) . . . . ?
C21A C22A C26A N28A 178.7(3) . . . . ?
C21B C20B C25B C24B -7.8(4) . . . . ?
C21B C22B N23B Cu1B 163.8(2) . . . . ?
C21B C22B N23B C24B -8.5(4) . . . . ?
C21B C22B C26B C27B 6.7(5) . . . . ?
C21B C22B C26B N28B -175.6(3) . . . . ?
C22A N23A C24A C25A 7.7(4) . . . . ?
C22A N23A C24A C34A -176.6(2) . . . . ?
C22A C26A N28A Cu1A 16.4(3) . . . . ?
C22A C26A N28A C29A -178.3(2) . . . . ?
C22B N23B C24B C25B 7.3(4) . . . . ?
C22B N23B C24B C34B -175.3(2) . . . . ?
C22B C26B N28B Cu1B 9.2(3) . . . . ?
C22B C26B N28B C29B 177.2(3) . . . . ?
N23A C22A C26A C27A 179.8(3) . . . . ?
N23A C22A C26A N28A -2.1(4) . . . . ?
N23A C24A C25A C20A 0.7(4) . . . . ?
N23A C24A C34A C35A 179.2(3) . . . . ?
N23A C24A C34A N36A 1.0(4) . . . . ?
N23B C22B C26B C27B -176.1(3) . . . . ?
N23B C22B C26B N28B 1.7(4) . . . . ?
N23B C24B C25B C20B 1.0(4) . . . . ?
N23B C24B C34B C35B -173.5(3) . . . . ?
N23B C24B C34B N36B 7.7(4) . . . . ?
C24A C34A N36A Cu1A -11.3(3) . . . . ?
C24A C34A N36A C37A -177.0(2) . . . . ?
C24B C34B N36B Cu1B -20.9(3) . . . . ?
C24B C34B N36B C37B -179.8(3) . . . . ?
C25A C20A C21A C22A 7.1(4) . . . . ?
C25A C24A C34A C35A -5.3(4) . . . . ?
C25A C24A C34A N36A 176.5(3) . . . . ?
C25B C20B C21B C22B 6.7(4) . . . . ?
C25B C24B C34B C35B 3.8(4) . . . . ?
C25B C24B C34B N36B -175.0(3) . . . . ?
C26A C22A N23A Cu1A -16.1(3) . . . . ?
C26A C22A N23A C24A 172.1(2) . . . . ?
C26A N28A C29A C30A 104.2(3) . . . . ?
C26B C22B N23B Cu1B -13.5(3) . . . . ?
C26B C22B N23B C24B 174.2(3) . . . . ?
C26B N28B C29B C30B 118.9(3) . . . . ?
C27A C26A N28A Cu1A -165.8(3) . . . . ?
C27A C26A N28A C29A -0.5(5) . . . . ?
C27B C26B N28B Cu1B -173.4(3) . . . . ?
C27B C26B N28B C29B -5.3(5) . . . . ?
N28A C29A C30A C31A -73.2(3) . . . . ?
N28A C29A C30A C32A 168.4(2) . . . . ?
N28A C29A C30A C33A 49.2(3) . . . . ?
N28B C29B C30B C31B 176.9(3) . . . . ?
N28B C29B C30B C32B -66.2(3) . . . . ?
N28B C29B C30B C33B 57.2(4) . . . . ?
C34A C24A C25A C20A -174.5(3) . . . . ?
C34A N36A C37A C38A -108.7(3) . . . . ?
C34B C24B C25B C20B -176.1(3) . . . . ?
C34B N36B C37B C38B -106.3(3) . . . . ?
C35A C34A N36A Cu1A 170.8(2) . . . . ?
C35A C34A N36A C37A 5.1(5) . . . . ?
C35B C34B N36B Cu1B 160.5(3) . . . . ?
C35B C34B N36B C37B 1.6(5) . . . . ?
N36A C37A C38A C39A 60.9(3) . . . . ?
N36A C37A C38A C40A 179.9(3) . . . . ?
N36A C37A C38A C41A -61.1(3) . . . . ?
N36B C37B C38B C39B 66.7(4) . . . . ?
N36B C37B C38B C40B -174.6(3) . . . . ?
N36B C37B C38B C41B -55.1(4) . . . . ?
C42A C16A C17A C18A -171.0(3) . . . . ?
C42A C43A C44A N45A 0.0(4) . . . . ?
C42A C43A C44A C48A -177.9(3) . . . . ?
C42B C16B C17B C18B -170.8(3) . . . . ?
C42B C43B C44B N45B -0.4(4) . . . . ?
C42B C43B C44B C48B -177.3(3) . . . . ?
C43A C42A C47A C46A 7.9(4) . . . . ?
C43A C44A N45A Cu3A -165.2(2) . . . . ?
C43A C44A N45A C46A 8.1(4) . . . . ?
C43A C44A C48A C49A -5.4(4) . . . . ?
C43A C44A C48A N50A 176.8(3) . . . . ?
C43B C42B C47B C46B 7.6(4) . . . . ?
C43B C44B N45B Cu3B -162.9(2) . . . . ?
C43B C44B N45B C46B 8.2(4) . . . . ?
C43B C44B C48B C49B -3.4(4) . . . . ?
C43B C44B C48B N50B 178.5(3) . . . . ?
C44A N45A C46A C47A -8.1(4) . . . . ?
C44A N45A C46A C56A 171.9(2) . . . . ?
C44A C48A N50A Cu3A -9.5(3) . . . . ?
C44A C48A N50A C51A -178.1(2) . . . . ?
C44B N45B C46B C47B -8.0(4) . . . . ?
C44B N45B C46B C56B 174.3(2) . . . . ?
C44B C48B N50B Cu3B -14.2(3) . . . . ?
C44B C48B N50B C51B -176.7(3) . . . . ?
N45A C44A C48A C49A 176.5(3) . . . . ?
N45A C44A C48A N50A -1.3(4) . . . . ?
N45A C46A C47A C42A -0.1(4) . . . . ?
N45A C46A C56A C57A 177.6(3) . . . . ?
N45A C46A C56A N58A -4.6(4) . . . . ?
N45B C44B C48B C49B 179.5(3) . . . . ?
N45B C44B C48B N50B 1.5(4) . . . . ?
N45B C46B C47B C42B 0.0(4) . . . . ?
N45B C46B C56B C57B -176.6(3) . . . . ?
N45B C46B C56B N58B -0.1(4) . . . . ?
C46A C56A N58A Cu3A 18.8(3) . . . . ?
C46A C56A N58A C59A -178.2(2) . . . . ?
C46B C56B N58B Cu3B 12.5(3) . . . . ?
C46B C56B N58B C59B -177.6(3) . . . . ?
C47A C42A C43A C44A -7.9(4) . . . . ?
C47A C46A C56A C57A -2.4(4) . . . . ?
C47A C46A C56A N58A 175.4(3) . . . . ?
C47B C42B C43B C44B -7.4(4) . . . . ?
C47B C46B C56B C57B 5.8(4) . . . . ?
C47B C46B C56B N58B -177.8(3) . . . . ?
C48A C44A N45A Cu3A 12.9(3) . . . . ?
C48A C44A N45A C46A -173.7(2) . . . . ?
C48A N50A C51A C52A -108.8(3) . . . . ?
C48B C44B N45B Cu3B 14.2(3) . . . . ?
C48B C44B N45B C46B -174.7(3) . . . . ?
C48B N50B C51B C52B -106.5(3) . . . . ?
C49A C48A N50A Cu3A 173.0(3) . . . . ?
C49A C48A N50A C51A 4.4(5) . . . . ?
C49B C48B N50B Cu3B 168.0(3) . . . . ?
C49B C48B N50B C51B 5.5(5) . . . . ?
N50A C51A C52A C53A -172.6(3) . . . . ?
N50A C51A C52A C54A 69.9(3) . . . . ?
N50A C51A C52A C55A -52.4(4) . . . . ?
N50B C51B C52B C53B -173.8(3) . . . . ?
N50B C51B C52B C54B 68.5(3) . . . . ?
N50B C51B C52B C55B -54.0(4) . . . . ?
C56A C46A C47A C42A 179.9(3) . . . . ?
C56A N58A C59A C60A 101.5(3) . . . . ?
C56B C46B C47B C42B 177.5(3) . . . . ?
C56B N58B C59B C60B 107.9(3) . . . . ?
C57A C56A N58A Cu3A -163.7(3) . . . . ?
C57A C56A N58A C59A -0.7(5) . . . . ?
C57B C56B N58B Cu3B -171.5(3) . . . . ?
C57B C56B N58B C59B -1.6(5) . . . . ?
N58A C59A C60A C61A 51.8(3) . . . . ?
N58A C59A C60A C62A 170.5(3) . . . . ?
N58A C59A C60A C63A -70.2(3) . . . . ?
N58B C59B C60B C61B 178.1(3) . . . . ?
N58B C59B C60B C62B -63.4(3) . . . . ?
N58B C59B C60B C63B 58.4(4) . . . . ?
O80A C81A C82A C83A 29.4(4) . . . . ?
O80B C81B C82B C83B -32.8(3) . . . . ?
C81A O80A C84A C83A -13.6(5) . . . . ?
C81A C82A C83A C84A -36.1(3) . . . . ?
C81B O80B C84B C83B 6.0(5) . . . . ?
C81B C82B C83B C84B 35.3(3) . . . . ?
C82A C83A C84A O80A 31.3(3) . . . . ?
C82B C83B C84B O80B -26.4(4) . . . . ?
C84A O80A C81A C82A -10.2(5) . . . . ?
C84B O80B C81B C82B 17.2(5) . . . . ?


_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 1.762
_oxdiff_exptl_absorpt_empirical_full_min 0.653
_exptl_crystal_recrystallization_method 'THF/n-hexane diffusion'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ms_25_1
_audit_block_doi                 10.5517/ccdc.csd.cc2c80nb
_database_code_depnum_ccdc_archive 'CCDC 2182451'
loop_
_audit_author_name
_audit_author_address
'Michel Stephan'
;University of Hamburg
Germany
;
_audit_update_record             
;
2022-06-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-11-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H66 Cl Cu2 N6, Cl2 Cu, C H2 Cl2'
_chemical_formula_sum            'C49 H68 Cl5 Cu3 N6'
_chemical_formula_weight         1108.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   25.448(2)
_cell_length_b                   11.4613(9)
_cell_length_c                   37.179(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.4530(10)
_cell_angle_gamma                90
_cell_volume                     10500.7(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1097 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.8746. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bar
_exptl_crystal_F_000             4608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.1690
2.00 -1.00 0.00 0.1020

_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            160292
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.860
_diffrn_reflns_theta_min         1.112
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18206
_reflns_number_total             25824
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         25824
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.036
_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)+(0.0319P)²+10.7358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cu4-Cl4 \\sim Cu3-Cl3 \\sim Cu4-Cl5 \\sim Cu3-Cl2
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cu4 \\sim Cl4 \\sim Cl3 \\sim Cu3 \\sim Cl5 \\sim Cl2: within 1.7A with sigma
of 0.001 and sigma for terminal atoms of 0.001 within 1.7A
4. Others
 Sof(Cl4)=Sof(Cu4)=Sof(Cl5)=1-FVAR(1)
 Sof(Cu3)=Sof(Cl2)=Sof(Cl3)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C01T(H01E,H01F), C02I(H02F,H02G), C024(H02Z,H), C027(H02,HA), C01O(H01K,H01L),
  C01U(H01M,H01O), C01V(H01P,H01R), C02G(H3,HD), C03H(H18,H28), C03F(H19,H29)
5.b Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C01C(H01C), C01J(H01J), C01N(H01N), C01S(H01S), C01W(H01W),
 C02A(H02A), C02C(H02C), C013(H013), C020(H020), C01B(H01G), C01F(H01H),
 C01I(H01I), C01Q(H01Q), C02D(H1), C02J(H4), C02S(H9), C022(H022), C023(H023),
 C026(H026)
5.c Idealised Me refined as rotating group:
 C01P(H01A,H01B,H01D), C02E(H02B,H02D,H02E), C02M(H02H,H02I,H02J), C02R(H02K,
 H02L,H02M), C02U(H02N,H02O,H02P), C02X(H02Q,H02R,H02S), C02Y(H02T,H02U,H02V),
 C02Z(H02W,H02X,H02Y), C03C(H03A,H03B,H03C), C03D(H03D,H03E,H03F), C03E(H03G,
 H03H,H03I), C031(H03J,H03K,H03L), C032(H03M,H03N,H03O), C035(H03P,H03Q,H03R),
 C037(H03S,H03T,H03U), C038(H03V,H03W,H03X), C02F(H2,HB,HC), C02L(H5,HE,HF),
 C02N(H6,HG,HH), C02O(H7,HI,HJ), C02P(H8,HK,HL), C02T(H10,HM,HN), C02V(H11,HO,
 HP), C03A(H03Y,HQ,HR), C03B(H03Z,HS,HT), C03G(H03,HU,HV), C03I(H12,HW,HX),
 C029(H13,HY,HZ), C033(H14,H20,H21), C034(H15,H22,H23), C036(H16,H24,H25),
 C039(H17,H26,H27)
;
_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 0.92311(2) 0.01929(3) 0.40868(2) 0.01527(7) Uani 1 1 d . . . . .
Cu2 Cu 0.88215(2) 0.23344(3) 0.41038(2) 0.01674(7) Uani 1 1 d . . . . .
Cl1 Cl 0.93659(3) 0.13876(6) 0.45737(2) 0.01959(14) Uani 1 1 d . . . . .
N5 N 0.82900(8) 0.24431(17) 0.36044(6) 0.0123(4) Uani 1 1 d . . . . .
N2 N 0.89377(8) -0.00978(17) 0.35423(6) 0.0130(4) Uani 1 1 d . . . . .
N3 N 0.84755(9) -0.08069(17) 0.40524(6) 0.0138(4) Uani 1 1 d . . . . .
N1 N 0.99431(8) 0.03086(18) 0.38408(6) 0.0149(5) Uani 1 1 d . . . . .
N6 N 0.79438(9) 0.22177(18) 0.42067(6) 0.0165(5) Uani 1 1 d . . . . .
N4 N 0.92961(8) 0.31953(17) 0.37446(6) 0.0139(4) Uani 1 1 d . . . . .
C00T C 0.84388(10) -0.0007(2) 0.27921(7) 0.0132(5) Uani 1 1 d . . . . .
C00U C 0.81453(10) 0.0139(2) 0.23955(7) 0.0126(5) Uani 1 1 d . . . . .
C00V C 0.77808(10) 0.2041(2) 0.35563(7) 0.0129(5) Uani 1 1 d . . . . .
C00W C 0.81666(10) -0.0468(2) 0.30426(7) 0.0137(5) Uani 1 1 d . . . . .
H00W H 0.780822 -0.076327 0.295756 0.016 Uiso 1 1 calc R U . . .
C00X C 0.84296(10) -0.0487(2) 0.34202(7) 0.0127(5) Uani 1 1 d . . . . .
C00Z C 0.92297(10) 0.0214(2) 0.33017(7) 0.0125(5) Uani 1 1 d . . . . .
C01C C 0.81855(10) 0.2429(2) 0.29491(7) 0.0133(5) Uani 1 1 d . . . . .
H01C H 0.832259 0.262612 0.274159 0.016 Uiso 1 1 calc R U . . .
C01D C 0.76848(10) 0.1870(2) 0.28971(7) 0.0123(5) Uani 1 1 d . . . . .
C01E C 0.75979(10) 0.1912(2) 0.39092(7) 0.0154(5) Uani 1 1 d . . . . .
C01H C 0.98123(10) 0.0492(2) 0.34892(7) 0.0145(5) Uani 1 1 d . . . . .
C01J C 0.65455(11) 0.1559(2) 0.20321(8) 0.0190(6) Uani 1 1 d . . . . .
H01J H 0.617597 0.179079 0.195464 0.023 Uiso 1 1 calc R U . . .
C01L C 0.73831(10) 0.1438(2) 0.25236(7) 0.0131(5) Uani 1 1 d . . . . .
C01N C 0.74684(10) 0.1742(2) 0.32058(7) 0.0133(5) Uani 1 1 d . . . . .
H01N H 0.711019 0.145335 0.317588 0.016 Uiso 1 1 calc R U . . .
C01P C 1.01775(10) 0.0920(2) 0.32540(7) 0.0184(6) Uani 1 1 d . . . . .
H01A H 1.009153 0.173559 0.318470 0.028 Uiso 1 1 calc R U . . .
H01B H 1.012115 0.044197 0.302895 0.028 Uiso 1 1 calc R U . . .
H01D H 1.055698 0.085974 0.339538 0.028 Uiso 1 1 calc R U . . .
C01S C 0.67860(11) 0.0987(2) 0.17924(8) 0.0187(6) Uani 1 1 d . . . . .
H01S H 0.658767 0.087271 0.154232 0.022 Uiso 1 1 calc R U . . .
C01T C 1.04878(10) 0.0500(2) 0.40763(7) 0.0164(5) Uani 1 1 d . . . . .
H01E H 1.046491 0.100437 0.428797 0.020 Uiso 1 1 calc R U . . .
H01F H 1.070884 0.091190 0.393158 0.020 Uiso 1 1 calc R U . . .
C01W C 0.68529(10) 0.1801(2) 0.23957(7) 0.0164(6) Uani 1 1 d . . . . .
H01W H 0.668919 0.222889 0.255791 0.020 Uiso 1 1 calc R U . . .
C01X C 0.73234(10) 0.0563(2) 0.19091(7) 0.0152(5) Uani 1 1 d . . . . .
C02A C 0.75603(11) -0.0019(2) 0.16525(7) 0.0183(6) Uani 1 1 d . . . . .
H02A H 0.735842 -0.010243 0.140182 0.022 Uiso 1 1 calc R U . . .
C02B C 0.85275(11) -0.2275(2) 0.45571(7) 0.0182(6) Uani 1 1 d . . . . .
C02C C 0.80704(11) -0.0461(2) 0.17583(7) 0.0181(6) Uani 1 1 d . . . . .
H02C H 0.823186 -0.080793 0.157994 0.022 Uiso 1 1 calc R U . . .
C02E C 0.92652(11) 0.3562(2) 0.30753(7) 0.0194(6) Uani 1 1 d . . . . .
H02B H 0.904347 0.420828 0.294720 0.029 Uiso 1 1 calc R U . . .
H02D H 0.924873 0.290914 0.290242 0.029 Uiso 1 1 calc R U . . .
H02E H 0.964227 0.382028 0.316547 0.029 Uiso 1 1 calc R U . . .
C02I C 0.98690(10) 0.3518(2) 0.38777(7) 0.0164(6) Uani 1 1 d . . . . .
H02F H 1.003500 0.353834 0.366369 0.020 Uiso 1 1 calc R U . . .
H02G H 1.005807 0.290857 0.405098 0.020 Uiso 1 1 calc R U . . .
C02M C 1.12786(11) -0.0337(2) 0.45282(8) 0.0213(6) Uani 1 1 d . . . . .
H02H H 1.149572 0.022784 0.442945 0.032 Uiso 1 1 calc R U . . .
H02I H 1.149380 -0.104232 0.460790 0.032 Uiso 1 1 calc R U . . .
H02J H 1.117194 0.000589 0.474093 0.032 Uiso 1 1 calc R U . . .
C02Q C 0.99594(11) 0.4706(2) 0.40763(8) 0.0195(6) Uani 1 1 d . . . . .
C02R C 0.76025(11) -0.1334(2) 0.36000(8) 0.0221(6) Uani 1 1 d . . . . .
H02K H 0.759585 -0.203830 0.344945 0.033 Uiso 1 1 calc R U . . .
H02L H 0.736895 -0.073698 0.345226 0.033 Uiso 1 1 calc R U . . .
H02M H 0.747010 -0.152207 0.381913 0.033 Uiso 1 1 calc R U . . .
C02U C 0.82721(13) -0.2544(2) 0.48798(8) 0.0257(7) Uani 1 1 d . . . . .
H02N H 0.833725 -0.188987 0.505521 0.038 Uiso 1 1 calc R U . . .
H02O H 0.843514 -0.325401 0.500694 0.038 Uiso 1 1 calc R U . . .
H02P H 0.788053 -0.265900 0.478373 0.038 Uiso 1 1 calc R U . . .
C02X C 1.03950(12) -0.1389(2) 0.43999(8) 0.0249(7) Uani 1 1 d . . . . .
H02Q H 1.027584 -0.092338 0.458603 0.037 Uiso 1 1 calc R U . . .
H02R H 1.059176 -0.207835 0.451891 0.037 Uiso 1 1 calc R U . . .
H02S H 1.007784 -0.163590 0.420607 0.037 Uiso 1 1 calc R U . . .
C02Y C 0.70352(11) 0.1455(3) 0.38798(8) 0.0284(7) Uani 1 1 d . . . . .
H02T H 0.704051 0.060014 0.387602 0.043 Uiso 1 1 calc R U . . .
H02U H 0.679016 0.174394 0.365045 0.043 Uiso 1 1 calc R U . . .
H02V H 0.690816 0.172280 0.409384 0.043 Uiso 1 1 calc R U . . .
C02Z C 1.05751(11) 0.4870(3) 0.42202(9) 0.0286(7) Uani 1 1 d . . . . .
H02W H 1.072327 0.424682 0.439709 0.043 Uiso 1 1 calc R U . . .
H02X H 1.064978 0.562797 0.434421 0.043 Uiso 1 1 calc R U . . .
H02Y H 1.074518 0.483831 0.401119 0.043 Uiso 1 1 calc R U . . .
C03C C 0.84304(12) 0.3865(2) 0.48213(8) 0.0261(7) Uani 1 1 d . . . . .
H03A H 0.868295 0.331372 0.497682 0.039 Uiso 1 1 calc R U . . .
H03B H 0.845126 0.461758 0.494892 0.039 Uiso 1 1 calc R U . . .
H03C H 0.852753 0.396819 0.458426 0.039 Uiso 1 1 calc R U . . .
C03D C 0.97347(13) 0.5684(2) 0.38045(9) 0.0345(8) Uani 1 1 d . . . . .
H03D H 0.992390 0.568935 0.360496 0.052 Uiso 1 1 calc R U . . .
H03E H 0.978954 0.643371 0.393513 0.052 Uiso 1 1 calc R U . . .
H03F H 0.934597 0.555777 0.369833 0.052 Uiso 1 1 calc R U . . .
C03E C 0.96989(14) 0.4716(3) 0.44028(9) 0.0353(8) Uani 1 1 d . . . . .
H03G H 0.930625 0.460567 0.431175 0.053 Uiso 1 1 calc R U . . .
H03H H 0.977129 0.546588 0.453245 0.053 Uiso 1 1 calc R U . . .
H03I H 0.985152 0.408332 0.457441 0.053 Uiso 1 1 calc R U . . .
C013 C 0.89893(10) 0.0276(2) 0.29230(7) 0.0136(5) Uani 1 1 d . . . . .
H013 H 0.919587 0.050879 0.275480 0.016 Uiso 1 1 calc R U . . .
C014 C 0.90520(10) 0.3173(2) 0.33990(7) 0.0132(5) Uani 1 1 d . . . . .
C015 C 0.76285(10) 0.0722(2) 0.22868(7) 0.0125(5) Uani 1 1 d . . . . .
C016 C 0.84828(10) 0.2695(2) 0.33083(7) 0.0127(5) Uani 1 1 d . . . . .
C020 C 0.83588(11) -0.0403(2) 0.21338(7) 0.0168(6) Uani 1 1 d . . . . .
H020 H 0.870903 -0.074609 0.220823 0.020 Uiso 1 1 calc R U . . .
C024 C 0.78230(11) 0.2168(2) 0.45701(7) 0.0179(6) Uani 1 1 d . . . . .
H02Z H 0.808516 0.164161 0.473484 0.022 Uiso 1 1 calc R U . . .
H H 0.745473 0.184206 0.454247 0.022 Uiso 1 1 calc R U . . .
C025 C 0.81728(10) -0.0882(2) 0.37214(7) 0.0147(5) Uani 1 1 d . . . . .
C027 C 0.82820(11) -0.1118(2) 0.43791(7) 0.0160(5) Uani 1 1 d . . . . .
H02 H 0.788164 -0.118766 0.430586 0.019 Uiso 1 1 calc R U . . .
HA H 0.837713 -0.048539 0.456532 0.019 Uiso 1 1 calc R U . . .
C028 C 1.07695(11) -0.0653(2) 0.42257(7) 0.0172(6) Uani 1 1 d . . . . .
C030 C 0.78537(11) 0.3388(2) 0.47494(7) 0.0190(6) Uani 1 1 d . . . . .
C031 C 0.74529(13) 0.4215(3) 0.44991(8) 0.0282(7) Uani 1 1 d . . . . .
H03J H 0.755955 0.433130 0.426588 0.042 Uiso 1 1 calc R U . . .
H03K H 0.745413 0.496719 0.462466 0.042 Uiso 1 1 calc R U . . .
H03L H 0.708780 0.387752 0.444595 0.042 Uiso 1 1 calc R U . . .
C032 C 0.83936(14) -0.3260(2) 0.42693(8) 0.0275(7) Uani 1 1 d . . . . .
H03M H 0.799989 -0.329983 0.416693 0.041 Uiso 1 1 calc R U . . .
H03N H 0.852424 -0.400357 0.438852 0.041 Uiso 1 1 calc R U . . .
H03O H 0.857101 -0.310448 0.406864 0.041 Uiso 1 1 calc R U . . .
C035 C 0.76975(13) 0.3258(3) 0.51197(8) 0.0277(7) Uani 1 1 d . . . . .
H03P H 0.732676 0.295435 0.507402 0.042 Uiso 1 1 calc R U . . .
H03Q H 0.771740 0.402085 0.524149 0.042 Uiso 1 1 calc R U . . .
H03R H 0.794859 0.271603 0.528030 0.042 Uiso 1 1 calc R U . . .
C037 C 0.91439(12) -0.2162(3) 0.47037(9) 0.0281(7) Uani 1 1 d . . . . .
H03S H 0.930752 -0.201145 0.449593 0.042 Uiso 1 1 calc R U . . .
H03T H 0.929131 -0.288856 0.482790 0.042 Uiso 1 1 calc R U . . .
H03U H 0.922707 -0.151470 0.488092 0.042 Uiso 1 1 calc R U . . .
C038 C 1.09258(12) -0.1333(3) 0.39163(8) 0.0268(7) Uani 1 1 d . . . . .
H03V H 1.059877 -0.151108 0.372078 0.040 Uiso 1 1 calc R U . . .
H03W H 1.110486 -0.206236 0.401671 0.040 Uiso 1 1 calc R U . . .
H03X H 1.117428 -0.086453 0.381221 0.040 Uiso 1 1 calc R U . . .
Cu6 Cu 0.41340(2) 0.99028(3) 0.41000(2) 0.01519(7) Uani 1 1 d . . . . .
Cu5 Cu 0.44182(2) 0.77839(3) 0.38854(2) 0.01739(8) Uani 1 1 d . . . . .
Cl6 Cl 0.47880(3) 0.87505(6) 0.44126(2) 0.01845(14) Uani 1 1 d . . . . .
N8 N 0.39157(8) 0.74802(18) 0.33763(6) 0.0140(4) Uani 1 1 d . . . . .
N11 N 0.34857(9) 1.00501(17) 0.36752(6) 0.0140(4) Uani 1 1 d . . . . .
N7 N 0.49522(8) 0.78934(18) 0.34864(6) 0.0154(5) Uani 1 1 d . . . . .
N10 N 0.44342(8) 1.08694(18) 0.36866(6) 0.0147(5) Uani 1 1 d . . . . .
N12 N 0.34399(9) 0.97251(18) 0.43532(6) 0.0154(5) Uani 1 1 d . . . . .
N9 N 0.36477(9) 0.68582(18) 0.39887(6) 0.0153(5) Uani 1 1 d . . . . .
C00Y C 0.29999(10) 0.9444(2) 0.41129(7) 0.0145(5) Uani 1 1 d . . . . .
C01A C 0.33910(10) 0.7238(2) 0.33437(7) 0.0134(5) Uani 1 1 d . . . . .
C01B C 0.31158(10) 1.0381(2) 0.30305(7) 0.0143(5) Uani 1 1 d . . . . .
H01G H 0.315785 1.066395 0.279916 0.017 Uiso 1 1 calc R U . . .
C01F C 0.29961(10) 0.7475(2) 0.30186(7) 0.0140(5) Uani 1 1 d . . . . .
H01H H 0.262796 0.727103 0.299786 0.017 Uiso 1 1 calc R U . . .
C01G C 0.22470(10) 0.9050(2) 0.24060(7) 0.0156(5) Uani 1 1 d . . . . .
C01I C 0.37033(10) 0.8144(2) 0.27481(7) 0.0146(5) Uani 1 1 d . . . . .
H01I H 0.382326 0.841655 0.254071 0.017 Uiso 1 1 calc R U . . .
C01K C 0.21731(10) 0.9680(2) 0.27240(7) 0.0149(5) Uani 1 1 d . . . . .
C01M C 0.46840(10) 0.7997(2) 0.31479(7) 0.0163(5) Uani 1 1 d . . . . .
C01O C 0.35161(11) 0.9516(2) 0.47524(7) 0.0173(6) Uani 1 1 d . . . . .
H01K H 0.386894 0.912345 0.485184 0.021 Uiso 1 1 calc R U . . .
H01L H 0.322628 0.899066 0.479092 0.021 Uiso 1 1 calc R U . . .
C01Q C 0.25571(10) 0.9624(2) 0.34130(7) 0.0157(5) Uani 1 1 d . . . . .
H01Q H 0.221526 0.937043 0.344313 0.019 Uiso 1 1 calc R U . . .
C01R C 0.27246(10) 0.8388(2) 0.23864(7) 0.0142(5) Uani 1 1 d . . . . .
C01U C 0.55467(10) 0.7967(2) 0.35979(7) 0.0150(5) Uani 1 1 d . . . . .
H01M H 0.565670 0.854826 0.379979 0.018 Uiso 1 1 calc R U . . .
H01O H 0.568110 0.823886 0.338434 0.018 Uiso 1 1 calc R U . . .
C01V C 0.50065(10) 1.1186(2) 0.37517(8) 0.0166(6) Uani 1 1 d . . . . .
H01P H 0.510113 1.126378 0.351015 0.020 Uiso 1 1 calc R U . . .
H01R H 0.523278 1.055574 0.389351 0.020 Uiso 1 1 calc R U . . .
C01Y C 0.51347(10) 1.2349(2) 0.39698(7) 0.0156(5) Uani 1 1 d . . . . .
C01Z C 0.18076(11) 0.9083(2) 0.20784(8) 0.0180(6) Uani 1 1 d . . . . .
C02D C 0.18723(11) 0.8586(2) 0.17426(8) 0.0211(6) Uani 1 1 d . . . . .
H1 H 0.157588 0.859164 0.152858 0.025 Uiso 1 1 calc R U . . .
C02F C 0.42312(11) 1.1203(3) 0.30005(8) 0.0226(6) Uani 1 1 d . . . . .
H2 H 0.401430 1.188890 0.289991 0.034 Uiso 1 1 calc R U . . .
HB H 0.414055 1.055709 0.282291 0.034 Uiso 1 1 calc R U . . .
HC H 0.461769 1.138973 0.304364 0.034 Uiso 1 1 calc R U . . .
C02G C 0.35766(11) 0.6543(2) 0.43547(7) 0.0182(6) Uani 1 1 d . . . . .
H3 H 0.318608 0.640739 0.433435 0.022 Uiso 1 1 calc R U . . .
HD H 0.369313 0.720778 0.452619 0.022 Uiso 1 1 calc R U . . .
C02H C 0.58097(10) 0.6778(2) 0.37329(8) 0.0177(6) Uani 1 1 d . . . . .
C02J C 0.13061(11) 0.9615(2) 0.20882(8) 0.0223(6) Uani 1 1 d . . . . .
H4 H 0.101539 0.961726 0.187076 0.027 Uiso 1 1 calc R U . . .
C02K C 0.38963(11) 0.5451(2) 0.45220(7) 0.0175(6) Uani 1 1 d . . . . .
C02L C 0.57432(11) 1.2581(2) 0.40254(8) 0.0233(6) Uani 1 1 d . . . . .
H5 H 0.595129 1.196523 0.418107 0.035 Uiso 1 1 calc R U . . .
HE H 0.583549 1.333836 0.414702 0.035 Uiso 1 1 calc R U . . .
HF H 0.583170 1.258727 0.378352 0.035 Uiso 1 1 calc R U . . .
C02N C 0.27036(11) 0.6281(2) 0.36497(8) 0.0196(6) Uani 1 1 d . . . . .
H6 H 0.267530 0.594677 0.388685 0.029 Uiso 1 1 calc R U . . .
HG H 0.263762 0.566975 0.345927 0.029 Uiso 1 1 calc R U . . .
HH H 0.243346 0.690142 0.357539 0.029 Uiso 1 1 calc R U . . .
C02O C 0.56644(11) 0.5875(2) 0.34194(8) 0.0230(6) Uani 1 1 d . . . . .
H7 H 0.526909 0.579191 0.333829 0.035 Uiso 1 1 calc R U . . .
HI H 0.582689 0.512106 0.350988 0.035 Uiso 1 1 calc R U . . .
HJ H 0.580435 0.613308 0.320984 0.035 Uiso 1 1 calc R U . . .
C02P C 0.49997(12) 1.2257(3) 0.43477(8) 0.0237(6) Uani 1 1 d . . . . .
H8 H 0.460827 1.214075 0.431063 0.036 Uiso 1 1 calc R U . . .
HK H 0.510902 1.297794 0.448843 0.036 Uiso 1 1 calc R U . . .
HL H 0.519524 1.159514 0.448593 0.036 Uiso 1 1 calc R U . . .
C02S C 0.12366(11) 1.0120(2) 0.24048(8) 0.0223(6) Uani 1 1 d . . . . .
H9 H 0.089482 1.044016 0.241137 0.027 Uiso 1 1 calc R U . . .
C02T C 0.48123(11) 1.3338(2) 0.37411(8) 0.0235(6) Uani 1 1 d . . . . .
H10 H 0.490969 1.339798 0.350280 0.035 Uiso 1 1 calc R U . . .
HM H 0.489732 1.407474 0.387710 0.035 Uiso 1 1 calc R U . . .
HN H 0.442323 1.317674 0.369659 0.035 Uiso 1 1 calc R U . . .
C02V C 0.64285(11) 0.6953(2) 0.38406(8) 0.0228(6) Uani 1 1 d . . . . .
H11 H 0.654776 0.721738 0.362310 0.034 Uiso 1 1 calc R U . . .
HO H 0.660683 0.621205 0.392933 0.034 Uiso 1 1 calc R U . . .
HP H 0.652516 0.753908 0.403784 0.034 Uiso 1 1 calc R U . . .
C02W C 0.35024(11) 1.0660(2) 0.49660(8) 0.0192(6) Uani 1 1 d . . . . .
C03A C 0.45057(11) 0.5614(3) 0.45583(9) 0.0272(7) Uani 1 1 d . . . . .
H03Y H 0.463550 0.629587 0.471417 0.041 Uiso 1 1 calc R U . . .
HQ H 0.456898 0.573223 0.431147 0.041 Uiso 1 1 calc R U . . .
HR H 0.470176 0.491755 0.467247 0.041 Uiso 1 1 calc R U . . .
C03B C 0.38009(14) 0.5265(3) 0.49089(8) 0.0322(8) Uani 1 1 d . . . . .
H03Z H 0.402544 0.461527 0.503200 0.048 Uiso 1 1 calc R U . . .
HS H 0.341735 0.508546 0.488547 0.048 Uiso 1 1 calc R U . . .
HT H 0.389894 0.597651 0.505681 0.048 Uiso 1 1 calc R U . . .
C03G C 0.39128(14) 1.1517(3) 0.48816(8) 0.0332(8) Uani 1 1 d . . . . .
H03 H 0.427264 1.115364 0.493815 0.050 Uiso 1 1 calc R U . . .
HU H 0.392439 1.221891 0.503407 0.050 Uiso 1 1 calc R U . . .
HV H 0.380555 1.173157 0.461816 0.050 Uiso 1 1 calc R U . . .
C03I C 0.29326(14) 1.1186(3) 0.48637(10) 0.0443(10) Uani 1 1 d . . . . .
H12 H 0.282223 1.133086 0.459553 0.066 Uiso 1 1 calc R U . . .
HW H 0.293293 1.192330 0.499725 0.066 Uiso 1 1 calc R U . . .
HX H 0.267725 1.064158 0.493256 0.066 Uiso 1 1 calc R U . . .
C010 C 0.29979(10) 0.9725(2) 0.37184(7) 0.0144(5) Uani 1 1 d . . . . .
C011 C 0.26226(10) 0.9900(2) 0.30585(7) 0.0146(5) Uani 1 1 d . . . . .
C012 C 0.40772(10) 0.7867(2) 0.30797(7) 0.0145(5) Uani 1 1 d . . . . .
C017 C 0.35459(10) 1.0438(2) 0.33484(7) 0.0136(5) Uani 1 1 d . . . . .
C018 C 0.31473(10) 0.8015(2) 0.27243(7) 0.0130(5) Uani 1 1 d . . . . .
C019 C 0.32626(10) 0.6777(2) 0.36922(7) 0.0145(5) Uani 1 1 d . . . . .
C021 C 0.41102(11) 1.0853(2) 0.33608(7) 0.0153(5) Uani 1 1 d . . . . .
C022 C 0.27736(11) 0.7991(2) 0.20465(7) 0.0175(6) Uani 1 1 d . . . . .
H022 H 0.310358 0.763195 0.203088 0.021 Uiso 1 1 calc R U . . .
C023 C 0.23516(11) 0.8100(2) 0.17219(8) 0.0212(6) Uani 1 1 d . . . . .
H023 H 0.240090 0.783620 0.149026 0.025 Uiso 1 1 calc R U . . .
C026 C 0.16741(11) 1.0163(2) 0.27216(8) 0.0192(6) Uani 1 1 d . . . . .
H026 H 0.162603 1.053389 0.293969 0.023 Uiso 1 1 calc R U . . .
C029 C 0.25026(11) 0.8894(2) 0.41893(8) 0.0197(6) Uani 1 1 d . . . . .
H13 H 0.217753 0.922780 0.402222 0.030 Uiso 1 1 calc R U . . .
HY H 0.249560 0.904428 0.444755 0.030 Uiso 1 1 calc R U . . .
HZ H 0.251056 0.805011 0.414802 0.030 Uiso 1 1 calc R U . . .
C033 C 0.36964(13) 0.4390(2) 0.42782(8) 0.0267(7) Uani 1 1 d . . . . .
H14 H 0.331021 0.426537 0.426199 0.040 Uiso 1 1 calc R U . . .
H20 H 0.390279 0.369940 0.438714 0.040 Uiso 1 1 calc R U . . .
H21 H 0.374784 0.452429 0.402890 0.040 Uiso 1 1 calc R U . . .
C034 C 0.56222(12) 0.6350(2) 0.40705(8) 0.0232(6) Uani 1 1 d . . . . .
H15 H 0.569837 0.694982 0.426446 0.035 Uiso 1 1 calc R U . . .
H22 H 0.581682 0.563209 0.416595 0.035 Uiso 1 1 calc R U . . .
H23 H 0.523132 0.619362 0.399731 0.035 Uiso 1 1 calc R U . . .
C036 C 0.36620(13) 1.0359(3) 0.53801(8) 0.0283(7) Uani 1 1 d . . . . .
H16 H 0.341586 0.976088 0.543198 0.042 Uiso 1 1 calc R U . . .
H24 H 0.363741 1.106086 0.552565 0.042 Uiso 1 1 calc R U . . .
H25 H 0.403513 1.006351 0.544780 0.042 Uiso 1 1 calc R U . . .
C039 C 0.49066(12) 0.8201(3) 0.28141(8) 0.0304(7) Uani 1 1 d . . . . .
H17 H 0.490512 0.903851 0.276146 0.046 Uiso 1 1 calc R U . . .
H26 H 0.468050 0.779169 0.259908 0.046 Uiso 1 1 calc R U . . .
H27 H 0.527909 0.790411 0.286463 0.046 Uiso 1 1 calc R U . . .
Cu7 Cu 0.11865(2) 1.54977(3) 0.30717(2) 0.02988(9) Uani 1 1 d . . . . .
Cl7 Cl 0.08339(3) 1.38956(7) 0.31573(2) 0.03042(17) Uani 1 1 d . . . . .
Cl10 Cl 0.18368(3) 1.16406(7) 0.38273(2) 0.03586(19) Uani 1 1 d . . . . .
Cl8 Cl 0.15222(3) 1.70918(8) 0.29559(3) 0.0508(3) Uani 1 1 d . . . . .
Cl9 Cl 0.21222(4) 1.37984(8) 0.42507(3) 0.0522(3) Uani 1 1 d . . . . .
C03H C 0.15984(13) 1.2881(3) 0.40168(10) 0.0348(8) Uani 1 1 d . . . . .
H18 H 0.135349 1.332546 0.381434 0.042 Uiso 1 1 calc R U . . .
H28 H 0.138462 1.262690 0.419161 0.042 Uiso 1 1 calc R U . . .
Cu3 Cu 0.61817(2) -0.02082(5) 0.29427(2) 0.02633(12) Uani 0.9695(12) 1 d D U P
A 1
Cl12 Cl 0.51172(3) 0.27690(7) 0.19918(2) 0.03239(18) Uani 1 1 d . . . . .
Cl2 Cl 0.64582(3) -0.19135(9) 0.28847(2) 0.0314(2) Uani 0.9695(12) 1 d D U P A
1
Cl3 Cl 0.59072(3) 0.14743(8) 0.30326(2) 0.03132(19) Uani 0.9695(12) 1 d D U P A
1
Cl11 Cl 0.51105(3) 0.40622(7) 0.26726(2) 0.03125(17) Uani 1 1 d . . . . .
C03F C 0.48700(12) 0.2819(3) 0.23963(8) 0.0292(7) Uani 1 1 d . . . . .
H19 H 0.498523 0.210481 0.254499 0.035 Uiso 1 1 calc R U . . .
H29 H 0.446837 0.283232 0.232337 0.035 Uiso 1 1 calc R U . . .
Cl4 Cl 0.5727(10) 0.2068(18) 0.2967(7) 0.0316(7) Uani 0.0305(12) 1 d D U P A 2
Cu4 Cu 0.6074(6) 0.0427(15) 0.2912(4) 0.0290(5) Uani 0.0305(12) 1 d D U P A 2
Cl5 Cl 0.6438(10) -0.120(2) 0.2860(7) 0.0289(5) Uani 0.0305(12) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.6734(5) . ?
Cu1 Cl1 2.2268(7) . ?
Cu1 N2 2.003(2) . ?
Cu1 N3 2.214(2) . ?
Cu1 N1 2.228(2) . ?
Cu2 Cl1 2.2228(7) . ?
Cu2 N5 2.010(2) . ?
Cu2 N6 2.362(2) . ?
Cu2 N4 2.241(2) . ?
N5 C00V 1.344(3) . ?
N5 C016 1.344(3) . ?
N2 C00X 1.336(3) . ?
N2 C00Z 1.346(3) . ?
N3 C025 1.282(3) . ?
N3 C027 1.464(3) . ?
N1 C01H 1.283(3) . ?
N1 C01T 1.460(3) . ?
N6 C01E 1.279(3) . ?
N6 C024 1.460(3) . ?
N4 C02I 1.465(3) . ?
N4 C014 1.280(3) . ?
C00T C00U 1.487(3) . ?
C00T C00W 1.396(4) . ?
C00T C013 1.402(3) . ?
C00U C015 1.440(3) . ?
C00U C020 1.375(4) . ?
C00V C01E 1.505(4) . ?
C00V C01N 1.390(3) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.397(4) . ?
C00X C025 1.501(4) . ?
C00Z C01H 1.507(3) . ?
C00Z C013 1.390(3) . ?
C01C H01C 0.9500 . ?
C01C C01D 1.396(3) . ?
C01C C016 1.394(3) . ?
C01D C01L 1.494(3) . ?
C01D C01N 1.399(3) . ?
C01E C02Y 1.503(4) . ?
C01H C01P 1.508(4) . ?
C01J H01J 0.9500 . ?
C01J C01S 1.368(4) . ?
C01J C01W 1.410(4) . ?
C01L C01W 1.378(3) . ?
C01L C015 1.454(3) . ?
C01N H01N 0.9500 . ?
C01P H01A 0.9800 . ?
C01P H01B 0.9800 . ?
C01P H01D 0.9800 . ?
C01S H01S 0.9500 . ?
C01S C01X 1.414(4) . ?
C01T H01E 0.9900 . ?
C01T H01F 0.9900 . ?
C01T C028 1.539(3) . ?
C01W H01W 0.9500 . ?
C01X C02A 1.417(4) . ?
C01X C015 1.436(3) . ?
C02A H02A 0.9500 . ?
C02A C02C 1.357(4) . ?
C02B C02U 1.532(4) . ?
C02B C027 1.543(3) . ?
C02B C032 1.533(4) . ?
C02B C037 1.532(4) . ?
C02C H02C 0.9500 . ?
C02C C020 1.407(4) . ?
C02E H02B 0.9800 . ?
C02E H02D 0.9800 . ?
C02E H02E 0.9800 . ?
C02E C014 1.506(4) . ?
C02I H02F 0.9900 . ?
C02I H02G 0.9900 . ?
C02I C02Q 1.538(3) . ?
C02M H02H 0.9800 . ?
C02M H02I 0.9800 . ?
C02M H02J 0.9800 . ?
C02M C028 1.532(4) . ?
C02Q C02Z 1.535(4) . ?
C02Q C03D 1.521(4) . ?
C02Q C03E 1.521(4) . ?
C02R H02K 0.9800 . ?
C02R H02L 0.9800 . ?
C02R H02M 0.9800 . ?
C02R C025 1.500(4) . ?
C02U H02N 0.9800 . ?
C02U H02O 0.9800 . ?
C02U H02P 0.9800 . ?
C02X H02Q 0.9800 . ?
C02X H02R 0.9800 . ?
C02X H02S 0.9800 . ?
C02X C028 1.532(4) . ?
C02Y H02T 0.9800 . ?
C02Y H02U 0.9800 . ?
C02Y H02V 0.9800 . ?
C02Z H02W 0.9800 . ?
C02Z H02X 0.9800 . ?
C02Z H02Y 0.9800 . ?
C03C H03A 0.9800 . ?
C03C H03B 0.9800 . ?
C03C H03C 0.9800 . ?
C03C C030 1.526(4) . ?
C03D H03D 0.9800 . ?
C03D H03E 0.9800 . ?
C03D H03F 0.9800 . ?
C03E H03G 0.9800 . ?
C03E H03H 0.9800 . ?
C03E H03I 0.9800 . ?
C013 H013 0.9500 . ?
C014 C016 1.506(3) . ?
C020 H020 0.9500 . ?
C024 H02Z 0.9900 . ?
C024 H 0.9900 . ?
C024 C030 1.543(4) . ?
C027 H02 0.9900 . ?
C027 HA 0.9900 . ?
C028 C038 1.523(4) . ?
C030 C031 1.527(4) . ?
C030 C035 1.532(4) . ?
C031 H03J 0.9800 . ?
C031 H03K 0.9800 . ?
C031 H03L 0.9800 . ?
C032 H03M 0.9800 . ?
C032 H03N 0.9800 . ?
C032 H03O 0.9800 . ?
C035 H03P 0.9800 . ?
C035 H03Q 0.9800 . ?
C035 H03R 0.9800 . ?
C037 H03S 0.9800 . ?
C037 H03T 0.9800 . ?
C037 H03U 0.9800 . ?
C038 H03V 0.9800 . ?
C038 H03W 0.9800 . ?
C038 H03X 0.9800 . ?
Cu6 Cu5 2.7103(5) . ?
Cu6 Cl6 2.2135(7) . ?
Cu6 N11 1.986(2) . ?
Cu6 N10 2.182(2) . ?
Cu6 N12 2.209(2) . ?
Cu5 Cl6 2.2436(7) . ?
Cu5 N8 2.032(2) . ?
Cu5 N7 2.252(2) . ?
Cu5 N9 2.344(2) . ?
N8 C01A 1.339(3) . ?
N8 C012 1.344(3) . ?
N11 C010 1.343(3) . ?
N11 C017 1.338(3) . ?
N7 C01M 1.278(3) . ?
N7 C01U 1.468(3) . ?
N10 C01V 1.461(3) . ?
N10 C021 1.284(3) . ?
N12 C00Y 1.287(3) . ?
N12 C01O 1.468(3) . ?
N9 C02G 1.462(3) . ?
N9 C019 1.282(3) . ?
C00Y C010 1.500(4) . ?
C00Y C029 1.504(4) . ?
C01A C01F 1.392(4) . ?
C01A C019 1.509(4) . ?
C01B H01G 0.9500 . ?
C01B C011 1.398(4) . ?
C01B C017 1.398(4) . ?
C01F H01H 0.9500 . ?
C01F C018 1.392(4) . ?
C01G C01K 1.437(4) . ?
C01G C01R 1.450(4) . ?
C01G C01Z 1.434(4) . ?
C01I H01I 0.9500 . ?
C01I C012 1.393(4) . ?
C01I C018 1.403(3) . ?
C01K C011 1.486(4) . ?
C01K C026 1.383(4) . ?
C01M C012 1.509(4) . ?
C01M C039 1.506(4) . ?
C01O H01K 0.9900 . ?
C01O H01L 0.9900 . ?
C01O C02W 1.537(4) . ?
C01Q H01Q 0.9500 . ?
C01Q C010 1.388(4) . ?
C01Q C011 1.405(4) . ?
C01R C018 1.498(3) . ?
C01R C022 1.378(4) . ?
C01U H01M 0.9900 . ?
C01U H01O 0.9900 . ?
C01U C02H 1.545(4) . ?
C01V H01P 0.9900 . ?
C01V H01R 0.9900 . ?
C01V C01Y 1.552(3) . ?
C01Y C02L 1.533(4) . ?
C01Y C02P 1.531(4) . ?
C01Y C02T 1.528(4) . ?
C01Z C02D 1.419(4) . ?
C01Z C02J 1.423(4) . ?
C02D H1 0.9500 . ?
C02D C023 1.360(4) . ?
C02F H2 0.9800 . ?
C02F HB 0.9800 . ?
C02F HC 0.9800 . ?
C02F C021 1.502(4) . ?
C02G H3 0.9900 . ?
C02G HD 0.9900 . ?
C02G C02K 1.537(3) . ?
C02H C02O 1.534(4) . ?
C02H C02V 1.538(4) . ?
C02H C034 1.531(4) . ?
C02J H4 0.9500 . ?
C02J C02S 1.362(4) . ?
C02K C03A 1.534(4) . ?
C02K C03B 1.532(4) . ?
C02K C033 1.526(4) . ?
C02L H5 0.9800 . ?
C02L HE 0.9800 . ?
C02L HF 0.9800 . ?
C02N H6 0.9800 . ?
C02N HG 0.9800 . ?
C02N HH 0.9800 . ?
C02N C019 1.504(4) . ?
C02O H7 0.9800 . ?
C02O HI 0.9800 . ?
C02O HJ 0.9800 . ?
C02P H8 0.9800 . ?
C02P HK 0.9800 . ?
C02P HL 0.9800 . ?
C02S H9 0.9500 . ?
C02S C026 1.405(4) . ?
C02T H10 0.9800 . ?
C02T HM 0.9800 . ?
C02T HN 0.9800 . ?
C02V H11 0.9800 . ?
C02V HO 0.9800 . ?
C02V HP 0.9800 . ?
C02W C03G 1.523(4) . ?
C02W C03I 1.528(4) . ?
C02W C036 1.530(4) . ?
C03A H03Y 0.9800 . ?
C03A HQ 0.9800 . ?
C03A HR 0.9800 . ?
C03B H03Z 0.9800 . ?
C03B HS 0.9800 . ?
C03B HT 0.9800 . ?
C03G H03 0.9800 . ?
C03G HU 0.9800 . ?
C03G HV 0.9800 . ?
C03I H12 0.9800 . ?
C03I HW 0.9800 . ?
C03I HX 0.9800 . ?
C017 C021 1.502(4) . ?
C022 H022 0.9500 . ?
C022 C023 1.407(4) . ?
C023 H023 0.9500 . ?
C026 H026 0.9500 . ?
C029 H13 0.9800 . ?
C029 HY 0.9800 . ?
C029 HZ 0.9800 . ?
C033 H14 0.9800 . ?
C033 H20 0.9800 . ?
C033 H21 0.9800 . ?
C034 H15 0.9800 . ?
C034 H22 0.9800 . ?
C034 H23 0.9800 . ?
C036 H16 0.9800 . ?
C036 H24 0.9800 . ?
C036 H25 0.9800 . ?
C039 H17 0.9800 . ?
C039 H26 0.9800 . ?
C039 H27 0.9800 . ?
Cu7 Cl7 2.1025(9) . ?
Cu7 Cl8 2.1064(9) . ?
Cl10 C03H 1.760(3) . ?
Cl9 C03H 1.749(3) . ?
C03H H18 0.9900 . ?
C03H H28 0.9900 . ?
Cu3 Cl2 2.1065(10) . ?
Cu3 Cl3 2.1060(10) . ?
Cl12 C03F 1.770(3) . ?
Cl11 C03F 1.774(3) . ?
C03F H19 0.9900 . ?
C03F H29 0.9900 . ?
Cl4 Cu4 2.109(9) . ?
Cu4 Cl5 2.114(9) . ?

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
Cl1 Cu1 Cu2 53.003(19) . . ?
Cl1 Cu1 N1 108.72(6) . . ?
N2 Cu1 Cu2 97.32(6) . . ?
N2 Cu1 Cl1 150.08(6) . . ?
N2 Cu1 N3 75.90(8) . . ?
N2 Cu1 N1 74.40(8) . . ?
N3 Cu1 Cu2 97.96(5) . . ?
N3 Cu1 Cl1 108.70(6) . . ?
N3 Cu1 N1 142.22(8) . . ?
N1 Cu1 Cu2 108.47(5) . . ?
Cl1 Cu2 Cu1 53.139(19) . . ?
Cl1 Cu2 N6 105.91(6) . . ?
Cl1 Cu2 N4 111.13(6) . . ?
N5 Cu2 Cu1 102.22(6) . . ?
N5 Cu2 Cl1 154.17(6) . . ?
N5 Cu2 N6 73.00(8) . . ?
N5 Cu2 N4 76.15(8) . . ?
N6 Cu2 Cu1 109.98(5) . . ?
N4 Cu2 Cu1 96.83(5) . . ?
N4 Cu2 N6 142.52(8) . . ?
Cu2 Cl1 Cu1 73.86(2) . . ?
C00V N5 Cu2 120.37(17) . . ?
C016 N5 Cu2 118.10(17) . . ?
C016 N5 C00V 120.1(2) . . ?
C00X N2 Cu1 118.95(17) . . ?
C00X N2 C00Z 120.7(2) . . ?
C00Z N2 Cu1 119.96(17) . . ?
C025 N3 Cu1 113.30(17) . . ?
C025 N3 C027 122.3(2) . . ?
C027 N3 Cu1 123.03(16) . . ?
C01H N1 Cu1 113.41(17) . . ?
C01H N1 C01T 123.5(2) . . ?
C01T N1 Cu1 120.70(17) . . ?
C01E N6 Cu2 110.50(17) . . ?
C01E N6 C024 122.1(2) . . ?
C024 N6 Cu2 125.33(17) . . ?
C02I N4 Cu2 123.28(16) . . ?
C014 N4 Cu2 112.99(17) . . ?
C014 N4 C02I 122.5(2) . . ?
C00W C00T C00U 119.6(2) . . ?
C00W C00T C013 118.4(2) . . ?
C013 C00T C00U 122.0(2) . . ?
C015 C00U C00T 121.9(2) . . ?
C020 C00U C00T 117.5(2) . . ?
C020 C00U C015 120.3(2) . . ?
N5 C00V C01E 114.6(2) . . ?
N5 C00V C01N 121.1(2) . . ?
C01N C00V C01E 124.4(2) . . ?
C00T C00W H00W 120.5 . . ?
C00T C00W C00X 118.9(2) . . ?
C00X C00W H00W 120.5 . . ?
N2 C00X C00W 121.1(2) . . ?
N2 C00X C025 114.3(2) . . ?
C00W C00X C025 124.5(2) . . ?
N2 C00Z C01H 113.0(2) . . ?
N2 C00Z C013 120.7(2) . . ?
C013 C00Z C01H 126.3(2) . . ?
C01D C01C H01C 120.3 . . ?
C016 C01C H01C 120.3 . . ?
C016 C01C C01D 119.4(2) . . ?
C01C C01D C01L 121.4(2) . . ?
C01C C01D C01N 117.8(2) . . ?
C01N C01D C01L 120.8(2) . . ?
N6 C01E C00V 115.5(2) . . ?
N6 C01E C02Y 126.6(2) . . ?
C02Y C01E C00V 117.9(2) . . ?
N1 C01H C00Z 114.3(2) . . ?
N1 C01H C01P 127.1(2) . . ?
C00Z C01H C01P 118.5(2) . . ?
C01S C01J H01J 120.4 . . ?
C01S C01J C01W 119.2(2) . . ?
C01W C01J H01J 120.4 . . ?
C01W C01L C01D 116.9(2) . . ?
C01W C01L C015 119.6(2) . . ?
C015 C01L C01D 123.5(2) . . ?
C00V C01N C01D 119.6(2) . . ?
C00V C01N H01N 120.2 . . ?
C01D C01N H01N 120.2 . . ?
C01H C01P H01A 109.5 . . ?
C01H C01P H01B 109.5 . . ?
C01H C01P H01D 109.5 . . ?
H01A C01P H01B 109.5 . . ?
H01A C01P H01D 109.5 . . ?
H01B C01P H01D 109.5 . . ?
C01J C01S H01S 119.3 . . ?
C01J C01S C01X 121.4(2) . . ?
C01X C01S H01S 119.3 . . ?
N1 C01T H01E 109.2 . . ?
N1 C01T H01F 109.2 . . ?
N1 C01T C028 112.0(2) . . ?
H01E C01T H01F 107.9 . . ?
C028 C01T H01E 109.2 . . ?
C028 C01T H01F 109.2 . . ?
C01J C01W H01W 118.9 . . ?
C01L C01W C01J 122.2(2) . . ?
C01L C01W H01W 118.9 . . ?
C01S C01X C02A 119.8(2) . . ?
C01S C01X C015 120.1(2) . . ?
C02A C01X C015 120.0(2) . . ?
C01X C02A H02A 119.4 . . ?
C02C C02A C01X 121.2(2) . . ?
C02C C02A H02A 119.4 . . ?
C02U C02B C027 107.6(2) . . ?
C02U C02B C032 109.6(2) . . ?
C02U C02B C037 109.6(2) . . ?
C032 C02B C027 109.7(2) . . ?
C037 C02B C027 110.4(2) . . ?
C037 C02B C032 109.9(2) . . ?
C02A C02C H02C 120.2 . . ?
C02A C02C C020 119.6(2) . . ?
C020 C02C H02C 120.2 . . ?
H02B C02E H02D 109.5 . . ?
H02B C02E H02E 109.5 . . ?
H02D C02E H02E 109.5 . . ?
C014 C02E H02B 109.5 . . ?
C014 C02E H02D 109.5 . . ?
C014 C02E H02E 109.5 . . ?
N4 C02I H02F 108.8 . . ?
N4 C02I H02G 108.8 . . ?
N4 C02I C02Q 113.8(2) . . ?
H02F C02I H02G 107.7 . . ?
C02Q C02I H02F 108.8 . . ?
C02Q C02I H02G 108.8 . . ?
H02H C02M H02I 109.5 . . ?
H02H C02M H02J 109.5 . . ?
H02I C02M H02J 109.5 . . ?
C028 C02M H02H 109.5 . . ?
C028 C02M H02I 109.5 . . ?
C028 C02M H02J 109.5 . . ?
C02Z C02Q C02I 107.0(2) . . ?
C03D C02Q C02I 110.3(2) . . ?
C03D C02Q C02Z 108.9(2) . . ?
C03D C02Q C03E 111.0(3) . . ?
C03E C02Q C02I 110.3(2) . . ?
C03E C02Q C02Z 109.3(2) . . ?
H02K C02R H02L 109.5 . . ?
H02K C02R H02M 109.5 . . ?
H02L C02R H02M 109.5 . . ?
C025 C02R H02K 109.5 . . ?
C025 C02R H02L 109.5 . . ?
C025 C02R H02M 109.5 . . ?
C02B C02U H02N 109.5 . . ?
C02B C02U H02O 109.5 . . ?
C02B C02U H02P 109.5 . . ?
H02N C02U H02O 109.5 . . ?
H02N C02U H02P 109.5 . . ?
H02O C02U H02P 109.5 . . ?
H02Q C02X H02R 109.5 . . ?
H02Q C02X H02S 109.5 . . ?
H02R C02X H02S 109.5 . . ?
C028 C02X H02Q 109.5 . . ?
C028 C02X H02R 109.5 . . ?
C028 C02X H02S 109.5 . . ?
C01E C02Y H02T 109.5 . . ?
C01E C02Y H02U 109.5 . . ?
C01E C02Y H02V 109.5 . . ?
H02T C02Y H02U 109.5 . . ?
H02T C02Y H02V 109.5 . . ?
H02U C02Y H02V 109.5 . . ?
C02Q C02Z H02W 109.5 . . ?
C02Q C02Z H02X 109.5 . . ?
C02Q C02Z H02Y 109.5 . . ?
H02W C02Z H02X 109.5 . . ?
H02W C02Z H02Y 109.5 . . ?
H02X C02Z H02Y 109.5 . . ?
H03A C03C H03B 109.5 . . ?
H03A C03C H03C 109.5 . . ?
H03B C03C H03C 109.5 . . ?
C030 C03C H03A 109.5 . . ?
C030 C03C H03B 109.5 . . ?
C030 C03C H03C 109.5 . . ?
C02Q C03D H03D 109.5 . . ?
C02Q C03D H03E 109.5 . . ?
C02Q C03D H03F 109.5 . . ?
H03D C03D H03E 109.5 . . ?
H03D C03D H03F 109.5 . . ?
H03E C03D H03F 109.5 . . ?
C02Q C03E H03G 109.5 . . ?
C02Q C03E H03H 109.5 . . ?
C02Q C03E H03I 109.5 . . ?
H03G C03E H03H 109.5 . . ?
H03G C03E H03I 109.5 . . ?
H03H C03E H03I 109.5 . . ?
C00T C013 H013 120.4 . . ?
C00Z C013 C00T 119.3(2) . . ?
C00Z C013 H013 120.4 . . ?
N4 C014 C02E 127.9(2) . . ?
N4 C014 C016 115.5(2) . . ?
C02E C014 C016 116.5(2) . . ?
C00U C015 C01L 126.3(2) . . ?
C01X C015 C00U 116.7(2) . . ?
C01X C015 C01L 117.0(2) . . ?
N5 C016 C01C 121.1(2) . . ?
N5 C016 C014 115.0(2) . . ?
C01C C016 C014 123.8(2) . . ?
C00U C020 C02C 121.5(2) . . ?
C00U C020 H020 119.2 . . ?
C02C C020 H020 119.2 . . ?
N6 C024 H02Z 109.4 . . ?
N6 C024 H 109.4 . . ?
N6 C024 C030 111.4(2) . . ?
H02Z C024 H 108.0 . . ?
C030 C024 H02Z 109.3 . . ?
C030 C024 H 109.4 . . ?
N3 C025 C00X 115.3(2) . . ?
N3 C025 C02R 128.1(2) . . ?
C02R C025 C00X 116.7(2) . . ?
N3 C027 C02B 112.4(2) . . ?
N3 C027 H02 109.1 . . ?
N3 C027 HA 109.1 . . ?
C02B C027 H02 109.1 . . ?
C02B C027 HA 109.1 . . ?
H02 C027 HA 107.9 . . ?
C02M C028 C01T 107.1(2) . . ?
C02M C028 C02X 108.7(2) . . ?
C02X C028 C01T 110.0(2) . . ?
C038 C028 C01T 110.7(2) . . ?
C038 C028 C02M 110.1(2) . . ?
C038 C028 C02X 110.1(2) . . ?
C03C C030 C024 110.0(2) . . ?
C03C C030 C031 110.6(2) . . ?
C03C C030 C035 109.3(2) . . ?
C031 C030 C024 110.2(2) . . ?
C031 C030 C035 108.9(2) . . ?
C035 C030 C024 107.7(2) . . ?
C030 C031 H03J 109.5 . . ?
C030 C031 H03K 109.5 . . ?
C030 C031 H03L 109.5 . . ?
H03J C031 H03K 109.5 . . ?
H03J C031 H03L 109.5 . . ?
H03K C031 H03L 109.5 . . ?
C02B C032 H03M 109.5 . . ?
C02B C032 H03N 109.5 . . ?
C02B C032 H03O 109.5 . . ?
H03M C032 H03N 109.5 . . ?
H03M C032 H03O 109.5 . . ?
H03N C032 H03O 109.5 . . ?
C030 C035 H03P 109.5 . . ?
C030 C035 H03Q 109.5 . . ?
C030 C035 H03R 109.5 . . ?
H03P C035 H03Q 109.5 . . ?
H03P C035 H03R 109.5 . . ?
H03Q C035 H03R 109.5 . . ?
C02B C037 H03S 109.5 . . ?
C02B C037 H03T 109.5 . . ?
C02B C037 H03U 109.5 . . ?
H03S C037 H03T 109.5 . . ?
H03S C037 H03U 109.5 . . ?
H03T C037 H03U 109.5 . . ?
C028 C038 H03V 109.5 . . ?
C028 C038 H03W 109.5 . . ?
C028 C038 H03X 109.5 . . ?
H03V C038 H03W 109.5 . . ?
H03V C038 H03X 109.5 . . ?
H03W C038 H03X 109.5 . . ?
Cl6 Cu6 Cu5 53.057(19) . . ?
N11 Cu6 Cu5 94.12(6) . . ?
N11 Cu6 Cl6 146.60(6) . . ?
N11 Cu6 N10 76.36(8) . . ?
N11 Cu6 N12 75.69(8) . . ?
N10 Cu6 Cu5 94.68(6) . . ?
N10 Cu6 Cl6 108.86(6) . . ?
N10 Cu6 N12 143.62(8) . . ?
N12 Cu6 Cu5 110.09(6) . . ?
N12 Cu6 Cl6 107.32(6) . . ?
Cl6 Cu5 Cu6 52.045(19) . . ?
Cl6 Cu5 N7 110.95(6) . . ?
Cl6 Cu5 N9 105.43(6) . . ?
N8 Cu5 Cu6 105.99(6) . . ?
N8 Cu5 Cl6 158.02(6) . . ?
N8 Cu5 N7 74.87(8) . . ?
N8 Cu5 N9 73.58(8) . . ?
N7 Cu5 Cu6 113.16(5) . . ?
N7 Cu5 N9 143.17(8) . . ?
N9 Cu5 Cu6 93.54(5) . . ?
Cu6 Cl6 Cu5 74.90(2) . . ?
C01A N8 Cu5 120.06(17) . . ?
C01A N8 C012 119.7(2) . . ?
C012 N8 Cu5 117.21(17) . . ?
C010 N11 Cu6 119.37(17) . . ?
C017 N11 Cu6 119.33(17) . . ?
C017 N11 C010 121.3(2) . . ?
C01M N7 Cu5 113.07(17) . . ?
C01M N7 C01U 122.2(2) . . ?
C01U N7 Cu5 124.47(16) . . ?
C01V N10 Cu6 121.28(17) . . ?
C021 N10 Cu6 113.68(17) . . ?
C021 N10 C01V 122.6(2) . . ?
C00Y N12 Cu6 112.14(17) . . ?
C00Y N12 C01O 122.3(2) . . ?
C01O N12 Cu6 121.89(17) . . ?
C02G N9 Cu5 124.55(17) . . ?
C019 N9 Cu5 112.52(17) . . ?
C019 N9 C02G 122.5(2) . . ?
N12 C00Y C010 114.5(2) . . ?
N12 C00Y C029 127.0(2) . . ?
C010 C00Y C029 118.5(2) . . ?
N8 C01A C01F 121.7(2) . . ?
N8 C01A C019 114.8(2) . . ?
C01F C01A C019 123.4(2) . . ?
C011 C01B H01G 120.5 . . ?
C017 C01B H01G 120.5 . . ?
C017 C01B C011 118.9(2) . . ?
C01A C01F H01H 120.4 . . ?
C018 C01F C01A 119.2(2) . . ?
C018 C01F H01H 120.4 . . ?
C01K C01G C01R 126.0(2) . . ?
C01Z C01G C01K 116.8(2) . . ?
C01Z C01G C01R 117.2(2) . . ?
C012 C01I H01I 120.4 . . ?
C012 C01I C018 119.1(2) . . ?
C018 C01I H01I 120.4 . . ?
C01G C01K C011 122.8(2) . . ?
C026 C01K C01G 120.3(2) . . ?
C026 C01K C011 116.8(2) . . ?
N7 C01M C012 115.4(2) . . ?
N7 C01M C039 127.4(2) . . ?
C039 C01M C012 117.2(2) . . ?
N12 C01O H01K 109.3 . . ?
N12 C01O H01L 109.3 . . ?
N12 C01O C02W 111.7(2) . . ?
H01K C01O H01L 107.9 . . ?
C02W C01O H01K 109.3 . . ?
C02W C01O H01L 109.3 . . ?
C010 C01Q H01Q 120.4 . . ?
C010 C01Q C011 119.2(2) . . ?
C011 C01Q H01Q 120.4 . . ?
C01G C01R C018 122.9(2) . . ?
C022 C01R C01G 119.2(2) . . ?
C022 C01R C018 117.7(2) . . ?
N7 C01U H01M 109.2 . . ?
N7 C01U H01O 109.2 . . ?
N7 C01U C02H 111.9(2) . . ?
H01M C01U H01O 107.9 . . ?
C02H C01U H01M 109.2 . . ?
C02H C01U H01O 109.2 . . ?
N10 C01V H01P 109.3 . . ?
N10 C01V H01R 109.3 . . ?
N10 C01V C01Y 111.8(2) . . ?
H01P C01V H01R 107.9 . . ?
C01Y C01V H01P 109.3 . . ?
C01Y C01V H01R 109.3 . . ?
C02L C01Y C01V 107.0(2) . . ?
C02P C01Y C01V 110.8(2) . . ?
C02P C01Y C02L 109.8(2) . . ?
C02T C01Y C01V 109.4(2) . . ?
C02T C01Y C02L 109.3(2) . . ?
C02T C01Y C02P 110.4(2) . . ?
C02D C01Z C01G 120.0(2) . . ?
C02D C01Z C02J 119.8(2) . . ?
C02J C01Z C01G 120.3(3) . . ?
C01Z C02D H1 119.4 . . ?
C023 C02D C01Z 121.1(3) . . ?
C023 C02D H1 119.4 . . ?
H2 C02F HB 109.5 . . ?
H2 C02F HC 109.5 . . ?
HB C02F HC 109.5 . . ?
C021 C02F H2 109.5 . . ?
C021 C02F HB 109.5 . . ?
C021 C02F HC 109.5 . . ?
N9 C02G H3 108.8 . . ?
N9 C02G HD 108.8 . . ?
N9 C02G C02K 113.7(2) . . ?
H3 C02G HD 107.7 . . ?
C02K C02G H3 108.8 . . ?
C02K C02G HD 108.8 . . ?
C02O C02H C01U 110.2(2) . . ?
C02O C02H C02V 108.8(2) . . ?
C02V C02H C01U 107.6(2) . . ?
C034 C02H C01U 110.5(2) . . ?
C034 C02H C02O 109.9(2) . . ?
C034 C02H C02V 109.7(2) . . ?
C01Z C02J H4 119.5 . . ?
C02S C02J C01Z 121.0(3) . . ?
C02S C02J H4 119.5 . . ?
C03A C02K C02G 111.0(2) . . ?
C03B C02K C02G 107.5(2) . . ?
C03B C02K C03A 109.1(2) . . ?
C033 C02K C02G 110.1(2) . . ?
C033 C02K C03A 109.2(2) . . ?
C033 C02K C03B 109.8(2) . . ?
C01Y C02L H5 109.5 . . ?
C01Y C02L HE 109.5 . . ?
C01Y C02L HF 109.5 . . ?
H5 C02L HE 109.5 . . ?
H5 C02L HF 109.5 . . ?
HE C02L HF 109.5 . . ?
H6 C02N HG 109.5 . . ?
H6 C02N HH 109.5 . . ?
HG C02N HH 109.5 . . ?
C019 C02N H6 109.5 . . ?
C019 C02N HG 109.5 . . ?
C019 C02N HH 109.5 . . ?
C02H C02O H7 109.5 . . ?
C02H C02O HI 109.5 . . ?
C02H C02O HJ 109.5 . . ?
H7 C02O HI 109.5 . . ?
H7 C02O HJ 109.5 . . ?
HI C02O HJ 109.5 . . ?
C01Y C02P H8 109.5 . . ?
C01Y C02P HK 109.5 . . ?
C01Y C02P HL 109.5 . . ?
H8 C02P HK 109.5 . . ?
H8 C02P HL 109.5 . . ?
HK C02P HL 109.5 . . ?
C02J C02S H9 120.2 . . ?
C02J C02S C026 119.5(3) . . ?
C026 C02S H9 120.2 . . ?
C01Y C02T H10 109.5 . . ?
C01Y C02T HM 109.5 . . ?
C01Y C02T HN 109.5 . . ?
H10 C02T HM 109.5 . . ?
H10 C02T HN 109.5 . . ?
HM C02T HN 109.5 . . ?
C02H C02V H11 109.5 . . ?
C02H C02V HO 109.5 . . ?
C02H C02V HP 109.5 . . ?
H11 C02V HO 109.5 . . ?
H11 C02V HP 109.5 . . ?
HO C02V HP 109.5 . . ?
C03G C02W C01O 109.8(2) . . ?
C03G C02W C03I 110.5(3) . . ?
C03G C02W C036 109.2(2) . . ?
C03I C02W C01O 110.5(2) . . ?
C03I C02W C036 109.7(2) . . ?
C036 C02W C01O 107.1(2) . . ?
C02K C03A H03Y 109.5 . . ?
C02K C03A HQ 109.5 . . ?
C02K C03A HR 109.5 . . ?
H03Y C03A HQ 109.5 . . ?
H03Y C03A HR 109.5 . . ?
HQ C03A HR 109.5 . . ?
C02K C03B H03Z 109.5 . . ?
C02K C03B HS 109.5 . . ?
C02K C03B HT 109.5 . . ?
H03Z C03B HS 109.5 . . ?
H03Z C03B HT 109.5 . . ?
HS C03B HT 109.5 . . ?
C02W C03G H03 109.5 . . ?
C02W C03G HU 109.5 . . ?
C02W C03G HV 109.5 . . ?
H03 C03G HU 109.5 . . ?
H03 C03G HV 109.5 . . ?
HU C03G HV 109.5 . . ?
C02W C03I H12 109.5 . . ?
C02W C03I HW 109.5 . . ?
C02W C03I HX 109.5 . . ?
H12 C03I HW 109.5 . . ?
H12 C03I HX 109.5 . . ?
HW C03I HX 109.5 . . ?
N11 C010 C00Y 113.5(2) . . ?
N11 C010 C01Q 120.5(2) . . ?
C01Q C010 C00Y 125.9(2) . . ?
C01B C011 C01K 121.5(2) . . ?
C01B C011 C01Q 118.5(2) . . ?
C01Q C011 C01K 120.0(2) . . ?
N8 C012 C01I 121.3(2) . . ?
N8 C012 C01M 113.8(2) . . ?
C01I C012 C01M 124.8(2) . . ?
N11 C017 C01B 120.6(2) . . ?
N11 C017 C021 113.7(2) . . ?
C01B C017 C021 125.6(2) . . ?
C01F C018 C01I 118.0(2) . . ?
C01F C018 C01R 120.3(2) . . ?
C01I C018 C01R 121.6(2) . . ?
N9 C019 C01A 115.5(2) . . ?
N9 C019 C02N 128.1(2) . . ?
C02N C019 C01A 116.4(2) . . ?
N10 C021 C02F 127.7(2) . . ?
N10 C021 C017 114.7(2) . . ?
C02F C021 C017 117.7(2) . . ?
C01R C022 H022 118.9 . . ?
C01R C022 C023 122.2(3) . . ?
C023 C022 H022 118.9 . . ?
C02D C023 C022 119.4(3) . . ?
C02D C023 H023 120.3 . . ?
C022 C023 H023 120.3 . . ?
C01K C026 C02S 121.7(3) . . ?
C01K C026 H026 119.2 . . ?
C02S C026 H026 119.2 . . ?
C00Y C029 H13 109.5 . . ?
C00Y C029 HY 109.5 . . ?
C00Y C029 HZ 109.5 . . ?
H13 C029 HY 109.5 . . ?
H13 C029 HZ 109.5 . . ?
HY C029 HZ 109.5 . . ?
C02K C033 H14 109.5 . . ?
C02K C033 H20 109.5 . . ?
C02K C033 H21 109.5 . . ?
H14 C033 H20 109.5 . . ?
H14 C033 H21 109.5 . . ?
H20 C033 H21 109.5 . . ?
C02H C034 H15 109.5 . . ?
C02H C034 H22 109.5 . . ?
C02H C034 H23 109.5 . . ?
H15 C034 H22 109.5 . . ?
H15 C034 H23 109.5 . . ?
H22 C034 H23 109.5 . . ?
C02W C036 H16 109.5 . . ?
C02W C036 H24 109.5 . . ?
C02W C036 H25 109.5 . . ?
H16 C036 H24 109.5 . . ?
H16 C036 H25 109.5 . . ?
H24 C036 H25 109.5 . . ?
C01M C039 H17 109.5 . . ?
C01M C039 H26 109.5 . . ?
C01M C039 H27 109.5 . . ?
H17 C039 H26 109.5 . . ?
H17 C039 H27 109.5 . . ?
H26 C039 H27 109.5 . . ?
Cl7 Cu7 Cl8 177.01(4) . . ?
Cl10 C03H H18 109.0 . . ?
Cl10 C03H H28 109.0 . . ?
Cl9 C03H Cl10 112.86(18) . . ?
Cl9 C03H H18 109.0 . . ?
Cl9 C03H H28 109.0 . . ?
H18 C03H H28 107.8 . . ?
Cl3 Cu3 Cl2 176.73(4) . . ?
Cl12 C03F Cl11 111.93(16) . . ?
Cl12 C03F H19 109.2 . . ?
Cl12 C03F H29 109.2 . . ?
Cl11 C03F H19 109.2 . . ?
Cl11 C03F H29 109.2 . . ?
H19 C03F H29 107.9 . . ?
Cl4 Cu4 Cl5 178.7(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N2 C00X C00W 166.17(18) . . . . ?
Cu1 N2 C00X C025 -11.4(3) . . . . ?
Cu1 N2 C00Z C01H 14.0(3) . . . . ?
Cu1 N2 C00Z C013 -164.84(18) . . . . ?
Cu1 N3 C025 C00X 10.9(3) . . . . ?
Cu1 N3 C025 C02R -170.3(2) . . . . ?
Cu1 N3 C027 C02B -87.0(2) . . . . ?
Cu1 N1 C01H C00Z -18.4(3) . . . . ?
Cu1 N1 C01H C01P 162.9(2) . . . . ?
Cu1 N1 C01T C028 87.3(2) . . . . ?
Cu2 N5 C00V C01E 19.8(3) . . . . ?
Cu2 N5 C00V C01N -158.17(18) . . . . ?
Cu2 N5 C016 C01C 159.43(18) . . . . ?
Cu2 N5 C016 C014 -15.4(3) . . . . ?
Cu2 N6 C01E C00V -17.0(3) . . . . ?
Cu2 N6 C01E C02Y 163.6(2) . . . . ?
Cu2 N6 C024 C030 79.4(3) . . . . ?
Cu2 N4 C02I C02Q -84.1(2) . . . . ?
Cu2 N4 C014 C02E -173.9(2) . . . . ?
Cu2 N4 C014 C016 5.9(3) . . . . ?
N5 C00V C01E N6 1.2(3) . . . . ?
N5 C00V C01E C02Y -179.4(2) . . . . ?
N5 C00V C01N C01D -0.5(4) . . . . ?
N2 C00X C025 N3 -0.8(3) . . . . ?
N2 C00X C025 C02R -179.7(2) . . . . ?
N2 C00Z C01H N1 4.6(3) . . . . ?
N2 C00Z C01H C01P -176.6(2) . . . . ?
N2 C00Z C013 C00T -1.0(4) . . . . ?
N1 C01T C028 C02M -168.4(2) . . . . ?
N1 C01T C028 C02X -50.4(3) . . . . ?
N1 C01T C028 C038 71.6(3) . . . . ?
N6 C024 C030 C03C -63.3(3) . . . . ?
N6 C024 C030 C031 58.9(3) . . . . ?
N6 C024 C030 C035 177.6(2) . . . . ?
N4 C02I C02Q C02Z 176.2(2) . . . . ?
N4 C02I C02Q C03D -65.6(3) . . . . ?
N4 C02I C02Q C03E 57.4(3) . . . . ?
N4 C014 C016 N5 5.2(3) . . . . ?
N4 C014 C016 C01C -169.4(2) . . . . ?
C00T C00U C015 C01L 13.8(4) . . . . ?
C00T C00U C015 C01X -165.2(2) . . . . ?
C00T C00U C020 C02C 170.5(2) . . . . ?
C00T C00W C00X N2 -1.5(4) . . . . ?
C00T C00W C00X C025 175.8(2) . . . . ?
C00U C00T C00W C00X -173.4(2) . . . . ?
C00U C00T C013 C00Z 174.7(2) . . . . ?
C00V N5 C016 C01C -7.0(4) . . . . ?
C00V N5 C016 C014 178.2(2) . . . . ?
C00W C00T C00U C015 50.6(3) . . . . ?
C00W C00T C00U C020 -123.2(3) . . . . ?
C00W C00T C013 C00Z -7.0(3) . . . . ?
C00W C00X C025 N3 -178.2(2) . . . . ?
C00W C00X C025 C02R 2.8(4) . . . . ?
C00X N2 C00Z C01H -173.1(2) . . . . ?
C00X N2 C00Z C013 8.0(4) . . . . ?
C00Z N2 C00X C00W -6.8(4) . . . . ?
C00Z N2 C00X C025 175.7(2) . . . . ?
C01C C01D C01L C01W -126.7(3) . . . . ?
C01C C01D C01L C015 49.8(3) . . . . ?
C01C C01D C01N C00V -7.6(3) . . . . ?
C01D C01C C016 N5 -1.4(4) . . . . ?
C01D C01C C016 C014 173.0(2) . . . . ?
C01D C01L C01W C01J 172.9(2) . . . . ?
C01D C01L C015 C00U 12.9(4) . . . . ?
C01D C01L C015 C01X -168.1(2) . . . . ?
C01E N6 C024 C030 -118.6(3) . . . . ?
C01E C00V C01N C01D -178.3(2) . . . . ?
C01H N1 C01T C028 -111.2(3) . . . . ?
C01H C00Z C013 C00T -179.7(2) . . . . ?
C01J C01S C01X C02A -179.7(2) . . . . ?
C01J C01S C01X C015 0.4(4) . . . . ?
C01L C01D C01N C00V 173.4(2) . . . . ?
C01N C00V C01E N6 179.1(2) . . . . ?
C01N C00V C01E C02Y -1.4(4) . . . . ?
C01N C01D C01L C01W 52.3(3) . . . . ?
C01N C01D C01L C015 -131.2(3) . . . . ?
C01S C01J C01W C01L -2.7(4) . . . . ?
C01S C01X C02A C02C -178.4(2) . . . . ?
C01S C01X C015 C00U 172.4(2) . . . . ?
C01S C01X C015 C01L -6.7(3) . . . . ?
C01T N1 C01H C00Z 178.9(2) . . . . ?
C01T N1 C01H C01P 0.3(4) . . . . ?
C01W C01J C01S C01X 4.5(4) . . . . ?
C01W C01L C015 C00U -170.6(2) . . . . ?
C01W C01L C015 C01X 8.3(3) . . . . ?
C01X C02A C02C C020 3.8(4) . . . . ?
C02A C01X C015 C00U -7.6(3) . . . . ?
C02A C01X C015 C01L 173.3(2) . . . . ?
C02A C02C C020 C00U -2.9(4) . . . . ?
C02E C014 C016 N5 -174.9(2) . . . . ?
C02E C014 C016 C01C 10.4(4) . . . . ?
C02I N4 C014 C02E -6.3(4) . . . . ?
C02I N4 C014 C016 173.5(2) . . . . ?
C02U C02B C027 N3 -176.8(2) . . . . ?
C013 C00T C00U C015 -131.1(3) . . . . ?
C013 C00T C00U C020 55.0(3) . . . . ?
C013 C00T C00W C00X 8.2(3) . . . . ?
C013 C00Z C01H N1 -176.6(2) . . . . ?
C013 C00Z C01H C01P 2.2(4) . . . . ?
C014 N4 C02I C02Q 109.7(3) . . . . ?
C015 C00U C020 C02C -3.5(4) . . . . ?
C015 C01L C01W C01J -3.8(4) . . . . ?
C015 C01X C02A C02C 1.6(4) . . . . ?
C016 N5 C00V C01E -174.0(2) . . . . ?
C016 N5 C00V C01N 8.0(4) . . . . ?
C016 C01C C01D C01L -172.5(2) . . . . ?
C016 C01C C01D C01N 8.5(3) . . . . ?
C020 C00U C015 C01L -172.5(2) . . . . ?
C020 C00U C015 C01X 8.5(3) . . . . ?
C024 N6 C01E C00V 178.7(2) . . . . ?
C024 N6 C01E C02Y -0.8(4) . . . . ?
C025 N3 C027 C02B 107.3(3) . . . . ?
C027 N3 C025 C00X 177.9(2) . . . . ?
C027 N3 C025 C02R -3.3(4) . . . . ?
C032 C02B C027 N3 -57.6(3) . . . . ?
C037 C02B C027 N3 63.6(3) . . . . ?
Cu6 N11 C010 C00Y 8.5(3) . . . . ?
Cu6 N11 C010 C01Q -168.63(18) . . . . ?
Cu6 N11 C017 C01B 169.96(18) . . . . ?
Cu6 N11 C017 C021 -6.8(3) . . . . ?
Cu6 N10 C01V C01Y -85.7(2) . . . . ?
Cu6 N10 C021 C02F -166.3(2) . . . . ?
Cu6 N10 C021 C017 14.2(3) . . . . ?
Cu6 N12 C00Y C010 -21.3(3) . . . . ?
Cu6 N12 C00Y C029 159.5(2) . . . . ?
Cu6 N12 C01O C02W 95.1(2) . . . . ?
Cu5 N8 C01A C01F 154.03(19) . . . . ?
Cu5 N8 C01A C019 -21.8(3) . . . . ?
Cu5 N8 C012 C01I -153.43(19) . . . . ?
Cu5 N8 C012 C01M 24.8(3) . . . . ?
Cu5 N7 C01M C012 -7.6(3) . . . . ?
Cu5 N7 C01M C039 174.0(2) . . . . ?
Cu5 N7 C01U C02H 75.6(2) . . . . ?
Cu5 N9 C02G C02K -76.7(3) . . . . ?
Cu5 N9 C019 C01A 2.4(3) . . . . ?
Cu5 N9 C019 C02N -177.7(2) . . . . ?
N8 C01A C01F C018 -2.3(4) . . . . ?
N8 C01A C019 N9 11.2(3) . . . . ?
N8 C01A C019 C02N -168.6(2) . . . . ?
N11 C017 C021 N10 -5.9(3) . . . . ?
N11 C017 C021 C02F 174.5(2) . . . . ?
N7 C01M C012 N8 -9.9(3) . . . . ?
N7 C01M C012 C01I 168.3(2) . . . . ?
N7 C01U C02H C02O 61.2(3) . . . . ?
N7 C01U C02H C02V 179.8(2) . . . . ?
N7 C01U C02H C034 -60.5(3) . . . . ?
N10 C01V C01Y C02L 179.3(2) . . . . ?
N10 C01V C01Y C02P 59.6(3) . . . . ?
N10 C01V C01Y C02T -62.4(3) . . . . ?
N12 C00Y C010 N11 10.1(3) . . . . ?
N12 C00Y C010 C01Q -173.0(2) . . . . ?
N12 C01O C02W C03G -54.0(3) . . . . ?
N12 C01O C02W C03I 68.2(3) . . . . ?
N12 C01O C02W C036 -172.4(2) . . . . ?
N9 C02G C02K C03A 58.3(3) . . . . ?
N9 C02G C02K C03B 177.6(2) . . . . ?
N9 C02G C02K C033 -62.7(3) . . . . ?
C00Y N12 C01O C02W -108.3(3) . . . . ?
C01A N8 C012 C01I 7.1(4) . . . . ?
C01A N8 C012 C01M -174.7(2) . . . . ?
C01A C01F C018 C01I 9.1(3) . . . . ?
C01A C01F C018 C01R -173.8(2) . . . . ?
C01B C017 C021 N10 177.6(2) . . . . ?
C01B C017 C021 C02F -2.0(4) . . . . ?
C01F C01A C019 N9 -164.5(2) . . . . ?
C01F C01A C019 C02N 15.6(3) . . . . ?
C01G C01K C011 C01B 51.0(3) . . . . ?
C01G C01K C011 C01Q -129.0(3) . . . . ?
C01G C01K C026 C02S -3.9(4) . . . . ?
C01G C01R C018 C01F 48.5(3) . . . . ?
C01G C01R C018 C01I -134.6(3) . . . . ?
C01G C01R C022 C023 -6.7(4) . . . . ?
C01G C01Z C02D C023 -1.8(4) . . . . ?
C01G C01Z C02J C02S 1.3(4) . . . . ?
C01K C01G C01R C018 16.6(4) . . . . ?
C01K C01G C01R C022 -169.4(2) . . . . ?
C01K C01G C01Z C02D 173.5(2) . . . . ?
C01K C01G C01Z C02J -6.5(4) . . . . ?
C01M N7 C01U C02H -111.2(3) . . . . ?
C01O N12 C00Y C010 -180.0(2) . . . . ?
C01O N12 C00Y C029 0.8(4) . . . . ?
C01R C01G C01K C011 10.9(4) . . . . ?
C01R C01G C01K C026 -172.4(2) . . . . ?
C01R C01G C01Z C02D -6.4(4) . . . . ?
C01R C01G C01Z C02J 173.6(2) . . . . ?
C01R C022 C023 C02D -1.7(4) . . . . ?
C01U N7 C01M C012 178.4(2) . . . . ?
C01U N7 C01M C039 0.1(4) . . . . ?
C01V N10 C021 C02F -3.8(4) . . . . ?
C01V N10 C021 C017 176.6(2) . . . . ?
C01Z C01G C01K C011 -169.0(2) . . . . ?
C01Z C01G C01K C026 7.8(4) . . . . ?
C01Z C01G C01R C018 -163.6(2) . . . . ?
C01Z C01G C01R C022 10.5(3) . . . . ?
C01Z C02D C023 C022 6.0(4) . . . . ?
C01Z C02J C02S C026 2.9(4) . . . . ?
C02D C01Z C02J C02S -178.7(3) . . . . ?
C02G N9 C019 C01A 174.8(2) . . . . ?
C02G N9 C019 C02N -5.4(4) . . . . ?
C02J C01Z C02D C023 178.2(3) . . . . ?
C02J C02S C026 C01K -1.6(4) . . . . ?
C010 N11 C017 C01B -8.0(4) . . . . ?
C010 N11 C017 C021 175.2(2) . . . . ?
C010 C01Q C011 C01B -6.4(4) . . . . ?
C010 C01Q C011 C01K 173.6(2) . . . . ?
C011 C01B C017 N11 -0.6(4) . . . . ?
C011 C01B C017 C021 175.7(2) . . . . ?
C011 C01K C026 C02S 173.0(2) . . . . ?
C011 C01Q C010 N11 -2.0(4) . . . . ?
C011 C01Q C010 C00Y -178.7(2) . . . . ?
C012 N8 C01A C01F -5.9(4) . . . . ?
C012 N8 C01A C019 178.2(2) . . . . ?
C012 C01I C018 C01F -8.0(4) . . . . ?
C012 C01I C018 C01R 175.0(2) . . . . ?
C017 N11 C010 C00Y -173.5(2) . . . . ?
C017 N11 C010 C01Q 9.4(4) . . . . ?
C017 C01B C011 C01K -172.4(2) . . . . ?
C017 C01B C011 C01Q 7.7(4) . . . . ?
C018 C01I C012 N8 0.0(4) . . . . ?
C018 C01I C012 C01M -178.1(2) . . . . ?
C018 C01R C022 C023 167.7(2) . . . . ?
C019 N9 C02G C02K 111.8(3) . . . . ?
C019 C01A C01F C018 173.2(2) . . . . ?
C021 N10 C01V C01Y 113.2(3) . . . . ?
C022 C01R C018 C01F -125.7(3) . . . . ?
C022 C01R C018 C01I 51.3(3) . . . . ?
C026 C01K C011 C01B -125.8(3) . . . . ?
C026 C01K C011 C01Q 54.1(3) . . . . ?
C029 C00Y C010 N11 -170.6(2) . . . . ?
C029 C00Y C010 C01Q 6.3(4) . . . . ?
C039 C01M C012 N8 168.6(2) . . . . ?
C039 C01M C012 C01I -13.2(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'DCM/n-hexane diffusion'
