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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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 
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data_LCu3I_2-II
_database_code_depnum_ccdc_archive 'CCDC 1500850'
_audit_update_record             
;
2016-08-24 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H102 Cu6 I2 N10, 1.5(C4 H10 O)'
_chemical_formula_sum            'C84 H117 Cu6 I2 N10 O1.50'
_chemical_formula_weight         1925.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   26.7510(3)
_cell_length_b                   15.13554(18)
_cell_length_c                   22.5819(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9143.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7809
_cell_measurement_theta_min      3.8710
_cell_measurement_theta_max      73.4480

_exptl_crystal_description       plates
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             3932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3808
_exptl_crystal_size_mid          0.2974
_exptl_crystal_size_min          0.0107
_exptl_absorpt_coefficient_mu    7.176
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            20868
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.515
_diffrn_reflns_theta_max         73.881
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             13490
_reflns_number_gt                11889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_max     0.964
_reflns_Friedel_fraction_full    0.992

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+2.1778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.346(5)
_chemical_absolute_configuration .
_refine_ls_number_reflns         13490
_refine_ls_number_parameters     982
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34601(4) 0.35415(8) 0.53560(6) 0.0328(2) Uani 1 1 d . . . . .
Cu2 Cu 0.38317(4) 0.52419(8) 0.55070(6) 0.0327(3) Uani 1 1 d . . . . .
Cu3 Cu 0.47207(4) 0.46980(8) 0.61151(6) 0.0328(2) Uani 1 1 d . . . . .
Cu4 Cu 0.50136(4) 0.73349(7) 0.66382(6) 0.0327(2) Uani 1 1 d . . . . .
Cu5 Cu 0.45171(4) 0.63201(7) 0.57849(6) 0.0311(2) Uani 1 1 d . . . . .
Cu6 Cu 0.38793(4) 0.53764(8) 0.66574(6) 0.0328(3) Uani 1 1 d . . . . .
I1 I 0.39295(2) 0.36603(3) 0.63198(2) 0.03118(11) Uani 1 1 d . . . . .
I2 I 0.47751(2) 0.58586(3) 0.70595(2) 0.03043(10) Uani 1 1 d . . . . .
N1 N 0.2844(3) 0.2885(5) 0.5168(4) 0.0357(15) Uani 1 1 d . . . . .
C1 C 0.2575(3) 0.3118(5) 0.4709(4) 0.0351(17) Uani 1 1 d . . . . .
C2 C 0.2718(3) 0.3789(6) 0.4297(4) 0.0385(18) Uani 1 1 d . . . . .
H2A H 0.2460 0.3979 0.4039 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3179(3) 0.4212(5) 0.4214(4) 0.0342(17) Uani 1 1 d . . . . .
N3 N 0.3560(3) 0.4131(5) 0.4586(3) 0.0339(14) Uani 1 1 d . . . . .
C4 C 0.2078(3) 0.2688(7) 0.4572(5) 0.048(2) Uani 1 1 d . . . . .
H4A H 0.2106 0.2345 0.4206 0.072 Uiso 1 1 calc R U . . .
H4B H 0.1822 0.3145 0.4524 0.072 Uiso 1 1 calc R U . . .
H4C H 0.1984 0.2295 0.4899 0.072 Uiso 1 1 calc R U . . .
C5 C 0.3212(4) 0.4841(6) 0.3691(5) 0.044(2) Uani 1 1 d . . . . .
H5A H 0.3346 0.5410 0.3824 0.067 Uiso 1 1 calc R U . . .
H5B H 0.2878 0.4929 0.3523 0.067 Uiso 1 1 calc R U . . .
H5C H 0.3433 0.4590 0.3388 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4044(3) 0.4415(5) 0.4441(4) 0.0340(17) Uani 1 1 d . . . . .
N7 N 0.4268(2) 0.4889(4) 0.4871(3) 0.0281(13) Uani 1 1 d . . . . .
C8 C 0.4754(3) 0.5114(5) 0.4843(4) 0.0302(16) Uani 1 1 d . . . . .
C9 C 0.5033(3) 0.4906(6) 0.4335(4) 0.0378(18) Uani 1 1 d . . . . .
H9A H 0.5371 0.5089 0.4300 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4808(4) 0.4433(7) 0.3890(5) 0.045(2) Uani 1 1 d . . . . .
H10A H 0.4996 0.4280 0.3547 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4313(3) 0.4173(6) 0.3931(4) 0.0388(19) Uani 1 1 d . . . . .
H11A H 0.4159 0.3842 0.3624 0.047 Uiso 1 1 calc R U . . .
N12 N 0.4941(2) 0.5534(4) 0.5341(3) 0.0288(13) Uani 1 1 d . . . . .
C12 C 0.5463(3) 0.5724(5) 0.5347(4) 0.0298(15) Uani 1 1 d . . . . .
C13 C 0.5807(3) 0.5151(5) 0.5533(4) 0.0295(15) Uani 1 1 d . . . . .
H13A H 0.6141 0.5366 0.5523 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5754(3) 0.4244(5) 0.5749(4) 0.0298(15) Uani 1 1 d . . . . .
N14 N 0.5345(2) 0.3953(4) 0.5974(3) 0.0292(13) Uani 1 1 d . . . . .
C15 C 0.5605(4) 0.6635(6) 0.5125(6) 0.048(2) Uani 1 1 d . . . . .
H15A H 0.5488 0.6709 0.4716 0.071 Uiso 1 1 calc R U . . .
H15B H 0.5970 0.6701 0.5136 0.071 Uiso 1 1 calc R U . . .
H15C H 0.5451 0.7085 0.5377 0.071 Uiso 1 1 calc R U . . .
C16 C 0.6229(3) 0.3696(6) 0.5713(5) 0.040(2) Uani 1 1 d . . . . .
H16A H 0.6443 0.3832 0.6053 0.061 Uiso 1 1 calc R U . . .
H16B H 0.6407 0.3836 0.5345 0.061 Uiso 1 1 calc R U . . .
H16C H 0.6142 0.3067 0.5718 0.061 Uiso 1 1 calc R U . . .
C17 C 0.2700(3) 0.2133(6) 0.5517(4) 0.0343(17) Uani 1 1 d . . . . .
C18 C 0.2494(3) 0.2260(6) 0.6082(5) 0.0372(18) Uani 1 1 d . . . . .
C19 C 0.2388(4) 0.1531(7) 0.6431(5) 0.046(2) Uani 1 1 d . . . . .
H19A H 0.2258 0.1615 0.6818 0.055 Uiso 1 1 calc R U . . .
C20 C 0.2468(3) 0.0680(7) 0.6222(5) 0.046(2) Uani 1 1 d . . . . .
H20A H 0.2388 0.0184 0.6461 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2665(3) 0.0564(6) 0.5670(5) 0.042(2) Uani 1 1 d . . . . .
H21A H 0.2714 -0.0019 0.5527 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2796(3) 0.1275(6) 0.5308(4) 0.0350(17) Uani 1 1 d . . . . .
C23 C 0.2384(3) 0.3182(6) 0.6317(6) 0.045(2) Uani 1 1 d . . . . .
H23A H 0.2632 0.3590 0.6130 0.054 Uiso 1 1 calc R U . . .
C24 C 0.2453(6) 0.3257(8) 0.6989(6) 0.069(3) Uani 1 1 d . . . . .
H24A H 0.2208 0.2878 0.7189 0.104 Uiso 1 1 calc R U . . .
H24B H 0.2402 0.3871 0.7111 0.104 Uiso 1 1 calc R U . . .
H24C H 0.2792 0.3068 0.7095 0.104 Uiso 1 1 calc R U . . .
C25 C 0.1866(4) 0.3495(8) 0.6124(8) 0.072(4) Uani 1 1 d . . . . .
H25A H 0.1854 0.3534 0.5691 0.109 Uiso 1 1 calc R U . . .
H25B H 0.1799 0.4078 0.6295 0.109 Uiso 1 1 calc R U . . .
H25C H 0.1613 0.3073 0.6261 0.109 Uiso 1 1 calc R U . . .
C26 C 0.3061(4) 0.1087(6) 0.4726(5) 0.045(2) Uani 1 1 d . . . . .
H26A H 0.3149 0.1662 0.4535 0.054 Uiso 1 1 calc R U . . .
C27 C 0.2738(6) 0.0548(10) 0.4295(6) 0.074(4) Uani 1 1 d . . . . .
H27A H 0.2939 0.0382 0.3950 0.111 Uiso 1 1 calc R U . . .
H27B H 0.2452 0.0905 0.4167 0.111 Uiso 1 1 calc R U . . .
H27C H 0.2617 0.0014 0.4494 0.111 Uiso 1 1 calc R U . . .
C28 C 0.3544(4) 0.0571(9) 0.4846(6) 0.056(3) Uani 1 1 d . . . . .
H28A H 0.3734 0.0866 0.5161 0.085 Uiso 1 1 calc R U . . .
H28B H 0.3745 0.0550 0.4485 0.085 Uiso 1 1 calc R U . . .
H28C H 0.3460 -0.0031 0.4971 0.085 Uiso 1 1 calc R U . . .
C29 C 0.5334(3) 0.3049(5) 0.6185(4) 0.0355(18) Uani 1 1 d . . . . .
C30 C 0.5185(4) 0.2391(6) 0.5785(5) 0.048(2) Uani 1 1 d . . . . .
C31 C 0.5166(5) 0.1512(7) 0.6004(6) 0.061(3) Uani 1 1 d . . . . .
H31A H 0.5069 0.1050 0.5743 0.073 Uiso 1 1 calc R U . . .
C32 C 0.5284(6) 0.1312(6) 0.6569(6) 0.066(3) Uani 1 1 d . . . . .
H32A H 0.5271 0.0715 0.6699 0.079 Uiso 1 1 calc R U . . .
C33 C 0.5424(5) 0.1975(7) 0.6965(5) 0.055(3) Uani 1 1 d . . . . .
H33A H 0.5499 0.1832 0.7365 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5454(4) 0.2851(6) 0.6772(5) 0.044(2) Uani 1 1 d . . . . .
C35 C 0.5062(7) 0.2576(8) 0.5145(6) 0.074(4) Uani 1 1 d . . . . .
H35A H 0.5061 0.3231 0.5086 0.088 Uiso 1 1 calc R U . . .
C36 C 0.4538(6) 0.2219(11) 0.4967(7) 0.078(4) Uani 1 1 d . . . . .
H36A H 0.4284 0.2470 0.5230 0.117 Uiso 1 1 calc R U . . .
H36B H 0.4535 0.1573 0.5001 0.117 Uiso 1 1 calc R U . . .
H36C H 0.4465 0.2388 0.4557 0.117 Uiso 1 1 calc R U . . .
C37 C 0.5437(7) 0.2189(19) 0.4734(8) 0.122(10) Uani 1 1 d . . . . .
H37A H 0.5774 0.2359 0.4862 0.182 Uiso 1 1 calc R U . . .
H37B H 0.5378 0.2410 0.4332 0.182 Uiso 1 1 calc R U . . .
H37C H 0.5408 0.1544 0.4737 0.182 Uiso 1 1 calc R U . . .
C38 C 0.5607(4) 0.3570(7) 0.7202(5) 0.047(2) Uani 1 1 d . . . . .
H38A H 0.5616 0.4143 0.6983 0.057 Uiso 1 1 calc R U . . .
C39 C 0.6128(6) 0.3405(10) 0.7462(7) 0.075(4) Uani 1 1 d . . . . .
H39A H 0.6121 0.2869 0.7705 0.112 Uiso 1 1 calc R U . . .
H39B H 0.6226 0.3910 0.7707 0.112 Uiso 1 1 calc R U . . .
H39C H 0.6369 0.3331 0.7139 0.112 Uiso 1 1 calc R U . . .
C40 C 0.5219(6) 0.3651(9) 0.7705(7) 0.076(4) Uani 1 1 d . . . . .
H40A H 0.4892 0.3796 0.7537 0.114 Uiso 1 1 calc R U . . .
H40B H 0.5322 0.4119 0.7979 0.114 Uiso 1 1 calc R U . . .
H40C H 0.5197 0.3088 0.7919 0.114 Uiso 1 1 calc R U . . .
N41 N 0.5612(3) 0.8050(5) 0.6762(4) 0.0348(15) Uani 1 1 d . . . . .
C41 C 0.5711(3) 0.8693(5) 0.6382(5) 0.0372(18) Uani 1 1 d . . . . .
C42 C 0.5393(3) 0.8977(6) 0.5933(4) 0.0371(18) Uani 1 1 d . . . . .
H42A H 0.5540 0.9385 0.5665 0.044 Uiso 1 1 calc R U . . .
C43 C 0.4894(3) 0.8769(5) 0.5806(4) 0.0338(16) Uani 1 1 d . . . . .
N43 N 0.4653(2) 0.8095(4) 0.6077(4) 0.0334(14) Uani 1 1 d . . . . .
C44 C 0.6201(3) 0.9202(7) 0.6435(5) 0.046(2) Uani 1 1 d . . . . .
H44A H 0.6159 0.9690 0.6716 0.069 Uiso 1 1 calc R U . . .
H44B H 0.6295 0.9438 0.6047 0.069 Uiso 1 1 calc R U . . .
H44C H 0.6464 0.8804 0.6578 0.069 Uiso 1 1 calc R U . . .
C45 C 0.4634(4) 0.9318(6) 0.5341(5) 0.045(2) Uani 1 1 d . . . . .
H45A H 0.4380 0.8958 0.5141 0.068 Uiso 1 1 calc R U . . .
H45B H 0.4879 0.9524 0.5049 0.068 Uiso 1 1 calc R U . . .
H45C H 0.4473 0.9828 0.5529 0.068 Uiso 1 1 calc R U . . .
C46 C 0.4131(3) 0.7986(6) 0.6026(4) 0.0335(17) Uani 1 1 d . . . . .
N47 N 0.3992(2) 0.7140(4) 0.5956(3) 0.0292(13) Uani 1 1 d . . . . .
C48 C 0.3494(3) 0.6891(6) 0.5984(4) 0.0313(16) Uani 1 1 d . . . . .
C49 C 0.3129(3) 0.7554(6) 0.6059(5) 0.0401(19) Uani 1 1 d . . . . .
H49A H 0.2784 0.7407 0.6068 0.048 Uiso 1 1 calc R U . . .
C50 C 0.3284(3) 0.8420(6) 0.6119(5) 0.046(2) Uani 1 1 d . . . . .
H50A H 0.3038 0.8866 0.6174 0.056 Uiso 1 1 calc R U . . .
C51 C 0.3779(4) 0.8663(6) 0.6103(5) 0.047(2) Uani 1 1 d . . . . .
H51A H 0.3879 0.9263 0.6143 0.056 Uiso 1 1 calc R U . . .
N52 N 0.3405(2) 0.6015(5) 0.5965(3) 0.0312(14) Uani 1 1 d . . . . .
C52 C 0.2895(3) 0.5743(5) 0.6007(4) 0.0310(16) Uani 1 1 d . . . . .
C53 C 0.2672(3) 0.5558(5) 0.6519(4) 0.0353(18) Uani 1 1 d . . . . .
H53A H 0.2344 0.5324 0.6484 0.042 Uiso 1 1 calc R U . . .
C54 C 0.2853(3) 0.5659(6) 0.7127(4) 0.0367(18) Uani 1 1 d . . . . .
N54 N 0.3321(3) 0.5630(5) 0.7254(3) 0.0348(15) Uani 1 1 d . . . . .
C55 C 0.2632(3) 0.5645(7) 0.5428(5) 0.045(2) Uani 1 1 d . . . . .
H55A H 0.2662 0.6196 0.5202 0.068 Uiso 1 1 calc R U . . .
H55B H 0.2278 0.5515 0.5498 0.068 Uiso 1 1 calc R U . . .
H55C H 0.2784 0.5161 0.5203 0.068 Uiso 1 1 calc R U . . .
C56 C 0.2447(3) 0.5784(7) 0.7576(5) 0.046(2) Uani 1 1 d . . . . .
H56A H 0.2228 0.6269 0.7451 0.069 Uiso 1 1 calc R U . . .
H56B H 0.2596 0.5925 0.7961 0.069 Uiso 1 1 calc R U . . .
H56C H 0.2251 0.5239 0.7609 0.069 Uiso 1 1 calc R U . . .
C57 C 0.5942(3) 0.7906(5) 0.7263(4) 0.0348(17) Uani 1 1 d . . . . .
C58 C 0.6294(3) 0.7216(6) 0.7248(4) 0.0368(18) Uani 1 1 d . . . . .
C59 C 0.6620(4) 0.7108(6) 0.7730(5) 0.044(2) Uani 1 1 d . . . . .
H59A H 0.6874 0.6670 0.7713 0.052 Uiso 1 1 calc R U . . .
C60 C 0.6576(4) 0.7633(6) 0.8231(5) 0.048(2) Uani 1 1 d . . . . .
H60A H 0.6795 0.7551 0.8557 0.058 Uiso 1 1 calc R U . . .
C61 C 0.6213(4) 0.8271(7) 0.8249(5) 0.048(2) Uani 1 1 d . . . . .
H61A H 0.6179 0.8616 0.8598 0.057 Uiso 1 1 calc R U . . .
C62 C 0.5890(4) 0.8434(6) 0.7770(5) 0.042(2) Uani 1 1 d . . . . .
C63 C 0.6347(3) 0.6601(6) 0.6711(5) 0.043(2) Uani 1 1 d . . . . .
H63A H 0.6046 0.6684 0.6454 0.052 Uiso 1 1 calc R U . . .
C64 C 0.6354(4) 0.5636(7) 0.6921(6) 0.056(3) Uani 1 1 d . . . . .
H64A H 0.6651 0.5534 0.7166 0.084 Uiso 1 1 calc R U . . .
H64B H 0.6361 0.5242 0.6577 0.084 Uiso 1 1 calc R U . . .
H64C H 0.6053 0.5516 0.7156 0.084 Uiso 1 1 calc R U . . .
C65 C 0.6805(5) 0.6802(8) 0.6343(7) 0.063(3) Uani 1 1 d . . . . .
H65A H 0.6773 0.7393 0.6170 0.094 Uiso 1 1 calc R U . . .
H65B H 0.6836 0.6364 0.6026 0.094 Uiso 1 1 calc R U . . .
H65C H 0.7103 0.6781 0.6595 0.094 Uiso 1 1 calc R U . . .
C66 C 0.5489(5) 0.9129(8) 0.7830(6) 0.061(3) Uani 1 1 d . . . . .
H66A H 0.5287 0.9146 0.7458 0.073 Uiso 1 1 calc R U . . .
C67 C 0.5734(7) 1.0055(7) 0.7932(7) 0.080(5) Uani 1 1 d . . . . .
H67A H 0.5871 1.0085 0.8334 0.120 Uiso 1 1 calc R U . . .
H67B H 0.5481 1.0517 0.7881 0.120 Uiso 1 1 calc R U . . .
H67C H 0.6004 1.0144 0.7644 0.120 Uiso 1 1 calc R U . . .
C68 C 0.5144(5) 0.8913(11) 0.8353(8) 0.077(4) Uani 1 1 d . . . . .
H68A H 0.4983 0.8341 0.8285 0.116 Uiso 1 1 calc R U . . .
H68B H 0.4888 0.9373 0.8389 0.116 Uiso 1 1 calc R U . . .
H68C H 0.5341 0.8888 0.8718 0.116 Uiso 1 1 calc R U . . .
C69 C 0.3478(3) 0.5774(7) 0.7861(4) 0.042(2) Uani 1 1 d . . . . .
C70 C 0.3613(3) 0.6611(7) 0.8038(4) 0.041(2) Uani 1 1 d . . . . .
C71 C 0.3783(4) 0.6732(8) 0.8612(5) 0.050(2) Uani 1 1 d . . . . .
H71A H 0.3883 0.7306 0.8734 0.061 Uiso 1 1 calc R U . . .
C72 C 0.3811(4) 0.6061(9) 0.9002(5) 0.057(3) Uani 1 1 d . . . . .
H72A H 0.3922 0.6161 0.9395 0.069 Uiso 1 1 calc R U . . .
C73 C 0.3671(4) 0.5209(9) 0.8816(6) 0.055(3) Uani 1 1 d . . . . .
H73A H 0.3689 0.4733 0.9090 0.066 Uiso 1 1 calc R U . . .
C74 C 0.3509(3) 0.5047(7) 0.8246(4) 0.043(2) Uani 1 1 d . . . . .
C75 C 0.3587(4) 0.7402(7) 0.7612(5) 0.051(2) Uani 1 1 d . . . . .
H75A H 0.3597 0.7172 0.7197 0.061 Uiso 1 1 calc R U . . .
C76 C 0.4011(5) 0.8038(9) 0.7690(6) 0.063(3) Uani 1 1 d . . . . .
H76A H 0.3983 0.8328 0.8077 0.094 Uiso 1 1 calc R U . . .
H76B H 0.3998 0.8485 0.7376 0.094 Uiso 1 1 calc R U . . .
H76C H 0.4329 0.7719 0.7668 0.094 Uiso 1 1 calc R U . . .
C77 C 0.3092(5) 0.7902(9) 0.7700(7) 0.068(3) Uani 1 1 d . . . . .
H77A H 0.2811 0.7494 0.7645 0.102 Uiso 1 1 calc R U . . .
H77B H 0.3068 0.8382 0.7410 0.102 Uiso 1 1 calc R U . . .
H77C H 0.3080 0.8149 0.8101 0.102 Uiso 1 1 calc R U . . .
C78 C 0.3386(5) 0.4104(8) 0.8066(5) 0.053(2) Uani 1 1 d . . . . .
H78A H 0.3284 0.4116 0.7640 0.064 Uiso 1 1 calc R U . . .
C79 C 0.2944(6) 0.3745(10) 0.8420(7) 0.072(4) Uani 1 1 d . . . . .
H79A H 0.3042 0.3674 0.8836 0.108 Uiso 1 1 calc R U . . .
H79B H 0.2843 0.3172 0.8258 0.108 Uiso 1 1 calc R U . . .
H79C H 0.2664 0.4160 0.8394 0.108 Uiso 1 1 calc R U . . .
C80 C 0.3841(6) 0.3513(10) 0.8114(9) 0.089(5) Uani 1 1 d . . . . .
H80A H 0.3936 0.3452 0.8531 0.133 Uiso 1 1 calc R U . . .
H80B H 0.4118 0.3774 0.7892 0.133 Uiso 1 1 calc R U . . .
H80C H 0.3762 0.2929 0.7951 0.133 Uiso 1 1 calc R U . . .
O90 O 0.4148(7) 0.7912(10) 0.4033(7) 0.117(5) Uani 1 1 d . . . . .
C91 C 0.3712(12) 0.7366(18) 0.4278(11) 0.133(9) Uani 1 1 d . . . . .
H91A H 0.3719 0.6768 0.4102 0.160 Uiso 1 1 calc R U . . .
H91B H 0.3748 0.7304 0.4712 0.160 Uiso 1 1 calc R U . . .
C92 C 0.3234(13) 0.779(3) 0.4142(18) 0.195(17) Uani 1 1 d . . . . .
H92A H 0.3169 0.7751 0.3716 0.293 Uiso 1 1 calc R U . . .
H92B H 0.3249 0.8416 0.4259 0.293 Uiso 1 1 calc R U . . .
H92C H 0.2966 0.7497 0.4361 0.293 Uiso 1 1 calc R U . . .
C93 C 0.4595(11) 0.7553(14) 0.4200(10) 0.128(10) Uani 1 1 d . . . . .
H93A H 0.4629 0.6945 0.4042 0.154 Uiso 1 1 calc R U . . .
H93B H 0.4620 0.7529 0.4637 0.154 Uiso 1 1 calc R U . . .
C94 C 0.5019(9) 0.8169(14) 0.3936(10) 0.107(6) Uani 1 1 d . . . . .
H94A H 0.4965 0.8245 0.3510 0.160 Uiso 1 1 calc R U . . .
H94B H 0.5346 0.7897 0.4004 0.160 Uiso 1 1 calc R U . . .
H94C H 0.5007 0.8747 0.4132 0.160 Uiso 1 1 calc R U . . .
O95 O 0.3726(13) 0.0665(18) 0.805(2) 0.137(14) Uani 0.5 1 d . . P . .
C96 C 0.3542(16) 0.081(3) 0.747(3) 0.16(3) Uani 0.5 1 d . . P . .
H96A H 0.3350 0.0285 0.7355 0.189 Uiso 0.5 1 calc R U P . .
H96B H 0.3303 0.1312 0.7496 0.189 Uiso 0.5 1 calc R U P . .
C97 C 0.384(2) 0.098(2) 0.708(3) 0.15(3) Uani 0.5 1 d . . P . .
H97A H 0.3658 0.1067 0.6705 0.231 Uiso 0.5 1 calc R U P . .
H97B H 0.4025 0.1518 0.7175 0.231 Uiso 0.5 1 calc R U P . .
H97C H 0.4073 0.0485 0.7034 0.231 Uiso 0.5 1 calc R U P . .
C98 C 0.341(2) 0.049(4) 0.858(3) 0.13(2) Uani 0.5 1 d . . P . .
H98A H 0.3203 0.1032 0.8645 0.160 Uiso 0.5 1 calc R U P . .
H98B H 0.3170 0.0019 0.8469 0.160 Uiso 0.5 1 calc R U P . .
C99 C 0.359(2) 0.026(4) 0.912(3) 0.16(3) Uani 0.5 1 d . . P . .
H99A H 0.3319 0.0184 0.9402 0.247 Uiso 0.5 1 calc R U P . .
H99B H 0.3783 -0.0288 0.9085 0.247 Uiso 0.5 1 calc R U P . .
H99C H 0.3817 0.0733 0.9263 0.247 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.970(7) . ?
Cu1 N3 1.972(7) . ?
Cu1 I1 2.5191(13) . ?
Cu1 Cu2 2.7799(17) . ?
Cu2 N7 1.926(6) . ?
Cu2 N52 1.935(7) . ?
Cu2 Cu5 2.5334(16) . ?
Cu2 Cu6 2.6089(18) . ?
Cu2 Cu3 2.8669(17) . ?
Cu2 I1 3.0280(14) . ?
Cu3 N14 2.039(7) . ?
Cu3 N12 2.237(7) . ?
Cu3 Cu5 2.6230(16) . ?
Cu3 I1 2.6760(12) . ?
Cu3 Cu6 2.7605(16) . ?
Cu3 I2 2.7668(14) . ?
Cu4 N41 1.953(7) . ?
Cu4 N43 1.966(7) . ?
Cu4 I2 2.5109(12) . ?
Cu4 Cu5 2.7992(17) . ?
Cu5 N47 1.914(7) . ?
Cu5 N12 1.926(7) . ?
Cu5 Cu6 2.9718(17) . ?
Cu5 I2 3.0410(14) . ?
Cu6 N54 2.048(7) . ?
Cu6 N52 2.234(7) . ?
Cu6 I2 2.6643(13) . ?
Cu6 I1 2.7104(13) . ?
N1 C1 1.311(12) . ?
N1 C17 1.437(12) . ?
C1 C2 1.429(14) . ?
C1 C4 1.512(11) . ?
C2 C3 1.401(13) . ?
C3 N3 1.328(12) . ?
C3 C5 1.520(13) . ?
N3 C6 1.403(11) . ?
C6 N7 1.348(11) . ?
C6 C11 1.406(13) . ?
N7 C8 1.344(10) . ?
C8 N12 1.386(12) . ?
C8 C9 1.405(13) . ?
C9 C10 1.373(14) . ?
C10 C11 1.385(14) . ?
N12 C12 1.424(10) . ?
C12 C13 1.332(12) . ?
C12 C15 1.517(12) . ?
C13 C14 1.464(12) . ?
C14 N14 1.286(11) . ?
C14 C16 1.518(11) . ?
N14 C29 1.449(11) . ?
C17 C18 1.404(14) . ?
C17 C22 1.404(13) . ?
C18 C19 1.385(15) . ?
C18 C23 1.521(13) . ?
C19 C20 1.388(16) . ?
C20 C21 1.364(15) . ?
C21 C22 1.396(13) . ?
C22 C26 1.520(14) . ?
C23 C25 1.528(14) . ?
C23 C24 1.532(18) . ?
C26 C28 1.534(15) . ?
C26 C27 1.536(16) . ?
C29 C34 1.396(14) . ?
C29 C30 1.403(14) . ?
C30 C31 1.420(15) . ?
C30 C35 1.509(17) . ?
C31 C32 1.350(19) . ?
C32 C33 1.396(18) . ?
C33 C34 1.398(14) . ?
C34 C38 1.516(16) . ?
C35 C37 1.49(3) . ?
C35 C36 1.55(2) . ?
C38 C39 1.531(16) . ?
C38 C40 1.544(17) . ?
N41 C41 1.326(12) . ?
N41 C57 1.450(12) . ?
C41 C42 1.392(14) . ?
C41 C44 1.525(11) . ?
C42 C43 1.400(12) . ?
C43 N43 1.353(11) . ?
C43 C45 1.510(13) . ?
N43 C46 1.409(10) . ?
C46 N47 1.343(11) . ?
C46 C51 1.402(12) . ?
N47 C48 1.386(10) . ?
C48 N52 1.348(11) . ?
C48 C49 1.410(11) . ?
C49 C50 1.382(14) . ?
C50 C51 1.377(14) . ?
N52 C52 1.427(10) . ?
C52 C53 1.329(13) . ?
C52 C55 1.492(13) . ?
C53 C54 1.464(13) . ?
C54 N54 1.285(11) . ?
C54 C56 1.497(13) . ?
N54 C69 1.451(12) . ?
C57 C62 1.403(14) . ?
C57 C58 1.407(13) . ?
C58 C59 1.405(14) . ?
C58 C63 1.534(14) . ?
C59 C60 1.387(16) . ?
C60 C61 1.370(15) . ?
C61 C62 1.407(14) . ?
C62 C66 1.507(15) . ?
C63 C65 1.511(15) . ?
C63 C64 1.535(15) . ?
C66 C68 1.53(2) . ?
C66 C67 1.56(2) . ?
C69 C70 1.376(16) . ?
C69 C74 1.404(16) . ?
C70 C71 1.386(15) . ?
C70 C75 1.537(17) . ?
C71 C72 1.346(19) . ?
C72 C73 1.406(19) . ?
C73 C74 1.382(16) . ?
C74 C78 1.519(17) . ?
C75 C76 1.499(16) . ?
C75 C77 1.539(16) . ?
C78 C80 1.514(18) . ?
C78 C79 1.526(18) . ?
O90 C93 1.37(3) . ?
O90 C91 1.53(3) . ?
C91 C92 1.46(4) . ?
C93 C94 1.58(4) . ?
O95 C96 1.41(7) . ?
O95 C98 1.50(6) . ?
C96 C97 1.22(9) . ?
C98 C99 1.36(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 98.7(3) . . ?
N1 Cu1 I1 129.7(2) . . ?
N3 Cu1 I1 131.4(2) . . ?
N1 Cu1 Cu2 142.4(2) . . ?
N3 Cu1 Cu2 68.9(2) . . ?
I1 Cu1 Cu2 69.50(4) . . ?
N7 Cu2 N52 157.5(3) . . ?
N7 Cu2 Cu5 85.7(2) . . ?
N52 Cu2 Cu5 84.55(19) . . ?
N7 Cu2 Cu6 137.2(2) . . ?
N52 Cu2 Cu6 56.6(2) . . ?
Cu5 Cu2 Cu6 70.59(5) . . ?
N7 Cu2 Cu1 82.4(2) . . ?
N52 Cu2 Cu1 114.5(2) . . ?
Cu5 Cu2 Cu1 152.31(6) . . ?
Cu6 Cu2 Cu1 102.23(6) . . ?
N7 Cu2 Cu3 77.0(2) . . ?
N52 Cu2 Cu3 114.0(2) . . ?
Cu5 Cu2 Cu3 57.72(4) . . ?
Cu6 Cu2 Cu3 60.33(4) . . ?
Cu1 Cu2 Cu3 95.14(5) . . ?
N7 Cu2 I1 100.4(2) . . ?
N52 Cu2 I1 101.8(2) . . ?
Cu5 Cu2 I1 107.25(5) . . ?
Cu6 Cu2 I1 56.90(4) . . ?
Cu1 Cu2 I1 51.19(3) . . ?
Cu3 Cu2 I1 53.91(3) . . ?
N14 Cu3 N12 88.6(2) . . ?
N14 Cu3 Cu5 130.04(19) . . ?
N12 Cu3 Cu5 45.85(17) . . ?
N14 Cu3 I1 110.47(19) . . ?
N12 Cu3 I1 132.49(18) . . ?
Cu5 Cu3 I1 115.73(5) . . ?
N14 Cu3 Cu6 160.4(2) . . ?
N12 Cu3 Cu6 110.57(17) . . ?
Cu5 Cu3 Cu6 66.95(4) . . ?
I1 Cu3 Cu6 59.78(4) . . ?
N14 Cu3 I2 115.4(2) . . ?
N12 Cu3 I2 103.28(18) . . ?
Cu5 Cu3 I2 68.64(4) . . ?
I1 Cu3 I2 106.32(4) . . ?
Cu6 Cu3 I2 57.64(4) . . ?
N14 Cu3 Cu2 139.7(2) . . ?
N12 Cu3 Cu2 71.46(17) . . ?
Cu5 Cu3 Cu2 54.75(4) . . ?
I1 Cu3 Cu2 66.12(4) . . ?
Cu6 Cu3 Cu2 55.20(4) . . ?
I2 Cu3 Cu2 103.32(4) . . ?
N41 Cu4 N43 99.8(3) . . ?
N41 Cu4 I2 130.3(2) . . ?
N43 Cu4 I2 129.8(2) . . ?
N41 Cu4 Cu5 142.4(2) . . ?
N43 Cu4 Cu5 69.2(2) . . ?
I2 Cu4 Cu5 69.63(4) . . ?
N47 Cu5 N12 159.7(3) . . ?
N47 Cu5 Cu2 86.4(2) . . ?
N12 Cu5 Cu2 84.2(2) . . ?
N47 Cu5 Cu3 134.6(2) . . ?
N12 Cu5 Cu3 56.4(2) . . ?
Cu2 Cu5 Cu3 67.53(5) . . ?
N47 Cu5 Cu4 81.6(2) . . ?
N12 Cu5 Cu4 114.7(2) . . ?
Cu2 Cu5 Cu4 150.16(6) . . ?
Cu3 Cu5 Cu4 102.68(5) . . ?
N47 Cu5 Cu6 75.9(2) . . ?
N12 Cu5 Cu6 112.7(2) . . ?
Cu2 Cu5 Cu6 55.89(4) . . ?
Cu3 Cu5 Cu6 58.73(4) . . ?
Cu4 Cu5 Cu6 94.58(5) . . ?
N47 Cu5 I2 97.2(2) . . ?
N12 Cu5 I2 102.5(2) . . ?
Cu2 Cu5 I2 104.53(5) . . ?
Cu3 Cu5 I2 57.92(4) . . ?
Cu4 Cu5 I2 50.72(3) . . ?
Cu6 Cu5 I2 52.59(3) . . ?
N54 Cu6 N52 88.0(3) . . ?
N54 Cu6 Cu2 129.3(2) . . ?
N52 Cu6 Cu2 46.31(17) . . ?
N54 Cu6 I2 112.4(2) . . ?
N52 Cu6 I2 129.12(18) . . ?
Cu2 Cu6 I2 113.87(5) . . ?
N54 Cu6 I1 113.6(2) . . ?
N52 Cu6 I1 104.25(18) . . ?
Cu2 Cu6 I1 69.36(4) . . ?
I2 Cu6 I1 108.29(4) . . ?
N54 Cu6 Cu3 163.0(2) . . ?
N52 Cu6 Cu3 108.29(18) . . ?
Cu2 Cu6 Cu3 64.47(5) . . ?
I2 Cu6 Cu3 61.30(4) . . ?
I1 Cu6 Cu3 58.56(4) . . ?
N54 Cu6 Cu5 139.9(2) . . ?
N52 Cu6 Cu5 69.77(17) . . ?
Cu2 Cu6 Cu5 53.52(4) . . ?
I2 Cu6 Cu5 65.04(4) . . ?
I1 Cu6 Cu5 104.23(4) . . ?
Cu3 Cu6 Cu5 54.31(4) . . ?
Cu1 I1 Cu3 106.67(4) . . ?
Cu1 I1 Cu6 106.66(4) . . ?
Cu3 I1 Cu6 61.66(4) . . ?
Cu1 I1 Cu2 59.31(4) . . ?
Cu3 I1 Cu2 59.97(3) . . ?
Cu6 I1 Cu2 53.74(4) . . ?
Cu4 I2 Cu6 110.07(4) . . ?
Cu4 I2 Cu3 106.64(4) . . ?
Cu6 I2 Cu3 61.06(4) . . ?
Cu4 I2 Cu5 59.65(4) . . ?
Cu6 I2 Cu5 62.37(4) . . ?
Cu3 I2 Cu5 53.44(3) . . ?
C1 N1 C17 120.0(7) . . ?
C1 N1 Cu1 119.6(6) . . ?
C17 N1 Cu1 120.4(6) . . ?
N1 C1 C2 123.9(8) . . ?
N1 C1 C4 121.9(8) . . ?
C2 C1 C4 114.1(8) . . ?
C3 C2 C1 130.4(8) . . ?
N3 C3 C2 123.3(8) . . ?
N3 C3 C5 120.4(8) . . ?
C2 C3 C5 116.2(8) . . ?
C3 N3 C6 122.2(8) . . ?
C3 N3 Cu1 119.7(6) . . ?
C6 N3 Cu1 118.0(6) . . ?
N7 C6 N3 113.9(7) . . ?
N7 C6 C11 120.1(8) . . ?
N3 C6 C11 125.7(8) . . ?
C8 N7 C6 122.0(7) . . ?
C8 N7 Cu2 123.5(6) . . ?
C6 N7 Cu2 114.5(5) . . ?
N7 C8 N12 115.3(7) . . ?
N7 C8 C9 119.8(8) . . ?
N12 C8 C9 124.9(8) . . ?
C10 C9 C8 118.8(8) . . ?
C9 C10 C11 121.2(9) . . ?
C10 C11 C6 118.1(8) . . ?
C8 N12 C12 117.1(7) . . ?
C8 N12 Cu5 119.5(5) . . ?
C12 N12 Cu5 116.6(5) . . ?
C8 N12 Cu3 106.2(5) . . ?
C12 N12 Cu3 111.4(5) . . ?
Cu5 N12 Cu3 77.7(2) . . ?
C13 C12 N12 123.3(7) . . ?
C13 C12 C15 121.4(7) . . ?
N12 C12 C15 115.2(7) . . ?
C12 C13 C14 130.4(7) . . ?
N14 C14 C13 122.4(7) . . ?
N14 C14 C16 123.1(7) . . ?
C13 C14 C16 114.4(7) . . ?
C14 N14 C29 118.0(7) . . ?
C14 N14 Cu3 124.7(5) . . ?
C29 N14 Cu3 117.1(5) . . ?
C18 C17 C22 120.2(8) . . ?
C18 C17 N1 119.7(8) . . ?
C22 C17 N1 119.9(8) . . ?
C19 C18 C17 119.2(9) . . ?
C19 C18 C23 119.5(9) . . ?
C17 C18 C23 121.3(9) . . ?
C18 C19 C20 121.0(9) . . ?
C21 C20 C19 119.3(9) . . ?
C20 C21 C22 122.2(9) . . ?
C21 C22 C17 118.1(9) . . ?
C21 C22 C26 118.6(8) . . ?
C17 C22 C26 123.2(8) . . ?
C18 C23 C25 111.1(8) . . ?
C18 C23 C24 112.9(10) . . ?
C25 C23 C24 111.6(11) . . ?
C22 C26 C28 109.6(8) . . ?
C22 C26 C27 112.7(10) . . ?
C28 C26 C27 108.4(10) . . ?
C34 C29 C30 121.7(8) . . ?
C34 C29 N14 120.7(8) . . ?
C30 C29 N14 117.6(8) . . ?
C29 C30 C31 116.8(11) . . ?
C29 C30 C35 123.2(9) . . ?
C31 C30 C35 119.9(10) . . ?
C32 C31 C30 122.1(12) . . ?
C31 C32 C33 120.5(9) . . ?
C32 C33 C34 119.9(10) . . ?
C29 C34 C33 119.1(10) . . ?
C29 C34 C38 121.1(8) . . ?
C33 C34 C38 119.8(10) . . ?
C37 C35 C30 112.2(15) . . ?
C37 C35 C36 108.1(11) . . ?
C30 C35 C36 112.3(12) . . ?
C34 C38 C39 112.0(10) . . ?
C34 C38 C40 110.2(10) . . ?
C39 C38 C40 110.1(11) . . ?
C41 N41 C57 119.6(7) . . ?
C41 N41 Cu4 118.6(6) . . ?
C57 N41 Cu4 121.9(6) . . ?
N41 C41 C42 125.2(8) . . ?
N41 C41 C44 119.4(8) . . ?
C42 C41 C44 115.4(8) . . ?
C41 C42 C43 131.5(8) . . ?
N43 C43 C42 122.2(8) . . ?
N43 C43 C45 120.6(8) . . ?
C42 C43 C45 117.2(8) . . ?
C43 N43 C46 121.6(7) . . ?
C43 N43 Cu4 119.9(6) . . ?
C46 N43 Cu4 118.0(6) . . ?
N47 C46 C51 121.7(8) . . ?
N47 C46 N43 113.3(7) . . ?
C51 C46 N43 124.7(8) . . ?
C46 N47 C48 121.3(7) . . ?
C46 N47 Cu5 116.1(5) . . ?
C48 N47 Cu5 122.5(5) . . ?
N52 C48 N47 115.9(7) . . ?
N52 C48 C49 125.5(8) . . ?
N47 C48 C49 118.5(8) . . ?
C50 C49 C48 118.6(8) . . ?
C51 C50 C49 122.6(8) . . ?
C50 C51 C46 117.0(8) . . ?
C48 N52 C52 116.9(6) . . ?
C48 N52 Cu2 120.5(5) . . ?
C52 N52 Cu2 115.1(5) . . ?
C48 N52 Cu6 107.6(5) . . ?
C52 N52 Cu6 111.8(5) . . ?
Cu2 N52 Cu6 77.1(2) . . ?
C53 C52 N52 123.1(8) . . ?
C53 C52 C55 122.0(8) . . ?
N52 C52 C55 114.9(7) . . ?
C52 C53 C54 130.2(7) . . ?
N54 C54 C53 121.8(8) . . ?
N54 C54 C56 124.0(9) . . ?
C53 C54 C56 114.2(8) . . ?
C54 N54 C69 119.2(7) . . ?
C54 N54 Cu6 124.8(6) . . ?
C69 N54 Cu6 116.0(5) . . ?
C62 C57 C58 120.6(8) . . ?
C62 C57 N41 119.4(8) . . ?
C58 C57 N41 119.9(8) . . ?
C59 C58 C57 118.9(9) . . ?
C59 C58 C63 119.0(8) . . ?
C57 C58 C63 122.1(8) . . ?
C60 C59 C58 120.9(9) . . ?
C61 C60 C59 119.2(9) . . ?
C60 C61 C62 122.5(10) . . ?
C57 C62 C61 117.8(9) . . ?
C57 C62 C66 122.8(9) . . ?
C61 C62 C66 119.3(10) . . ?
C65 C63 C58 112.8(9) . . ?
C65 C63 C64 110.6(9) . . ?
C58 C63 C64 109.5(9) . . ?
C62 C66 C68 110.4(11) . . ?
C62 C66 C67 109.9(11) . . ?
C68 C66 C67 109.2(12) . . ?
C70 C69 C74 121.8(9) . . ?
C70 C69 N54 119.2(9) . . ?
C74 C69 N54 118.9(9) . . ?
C69 C70 C71 118.6(11) . . ?
C69 C70 C75 121.6(9) . . ?
C71 C70 C75 119.8(10) . . ?
C72 C71 C70 122.0(11) . . ?
C71 C72 C73 118.9(10) . . ?
C74 C73 C72 121.6(12) . . ?
C73 C74 C69 117.1(10) . . ?
C73 C74 C78 118.9(10) . . ?
C69 C74 C78 124.0(9) . . ?
C76 C75 C70 113.2(10) . . ?
C76 C75 C77 108.7(10) . . ?
C70 C75 C77 110.0(10) . . ?
C80 C78 C74 111.2(11) . . ?
C80 C78 C79 112.0(12) . . ?
C74 C78 C79 111.3(10) . . ?
C93 O90 C91 110.6(19) . . ?
C92 C91 O90 111(2) . . ?
O90 C93 C94 106.8(17) . . ?
C96 O95 C98 125(4) . . ?
C97 C96 O95 119(4) . . ?
C99 C98 O95 123(6) . . ?

_refine_diff_density_max         0.942
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_LCu3I_2-I
_database_code_depnum_ccdc_archive 'CCDC 1500849'
_audit_update_record             
;
2016-08-24 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H102 Cu6 I2 N10, 1.5(C4 H10 O)'
_chemical_formula_sum            'C84 H117 Cu6 I2 N10 O1.50'
_chemical_formula_weight         1925.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   26.7700(5)
_cell_length_b                   15.1245(3)
_cell_length_c                   22.5140(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9115.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8257
_cell_measurement_theta_min      2.6420
_cell_measurement_theta_max      27.2980

_exptl_crystal_description       blocks
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             3932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    2.099
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            20020
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.721
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             13046
_reflns_number_gt                11563
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.806
_reflns_Friedel_fraction_full    0.990

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+4.7541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.072(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13046
_refine_ls_number_parameters     978
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65280(3) 0.64678(6) 0.46451(4) 0.0275(2) Uani 1 1 d . . . . .
Cu2 Cu 0.61565(3) 0.47627(6) 0.44977(4) 0.0274(2) Uani 1 1 d . . . . .
Cu3 Cu 0.52736(3) 0.53127(5) 0.38766(4) 0.0259(2) Uani 1 1 d . . . . .
Cu4 Cu 0.49810(3) 0.26666(5) 0.33666(4) 0.0266(2) Uani 1 1 d . . . . .
Cu5 Cu 0.54717(3) 0.36855(5) 0.42184(4) 0.0255(2) Uani 1 1 d . . . . .
Cu6 Cu 0.61137(3) 0.46220(6) 0.33411(4) 0.0261(2) Uani 1 1 d . . . . .
I1 I 0.60675(2) 0.63436(3) 0.36777(2) 0.02760(11) Uani 1 1 d . . . . .
I2 I 0.52206(2) 0.41350(3) 0.29391(2) 0.02647(11) Uani 1 1 d . . . . .
N1 N 0.7142(2) 0.7119(4) 0.4842(3) 0.0287(14) Uani 1 1 d . . . . .
C1 C 0.7408(3) 0.6883(5) 0.5299(4) 0.0299(17) Uani 1 1 d . . . . .
C2 C 0.7259(3) 0.6222(5) 0.5717(3) 0.0311(18) Uani 1 1 d . . . . .
H2A H 0.7512 0.6047 0.5988 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6802(3) 0.5792(4) 0.5792(3) 0.0295(17) Uani 1 1 d . . . . .
N3 N 0.6422(2) 0.5883(4) 0.5408(3) 0.0274(14) Uani 1 1 d . . . . .
C4 C 0.7905(3) 0.7307(5) 0.5444(4) 0.042(2) Uani 1 1 d . . . . .
H4A H 0.7873 0.7655 0.5810 0.063 Uiso 1 1 calc R U . . .
H4B H 0.8005 0.7696 0.5117 0.063 Uiso 1 1 calc R U . . .
H4C H 0.8157 0.6846 0.5500 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6760(3) 0.5166(6) 0.6311(4) 0.046(2) Uani 1 1 d . . . . .
H5A H 0.6648 0.4586 0.6170 0.069 Uiso 1 1 calc R U . . .
H5B H 0.6519 0.5400 0.6598 0.069 Uiso 1 1 calc R U . . .
H5C H 0.7087 0.5106 0.6503 0.069 Uiso 1 1 calc R U . . .
C6 C 0.5939(3) 0.5597(5) 0.5561(3) 0.0281(16) Uani 1 1 d . . . . .
N7 N 0.5719(2) 0.5124(4) 0.5123(3) 0.0237(13) Uani 1 1 d . . . . .
C8 C 0.5229(3) 0.4893(4) 0.5148(3) 0.0236(16) Uani 1 1 d . . . . .
C9 C 0.4954(3) 0.5104(5) 0.5658(3) 0.0309(18) Uani 1 1 d . . . . .
H9A H 0.4615 0.4922 0.5695 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5181(3) 0.5577(5) 0.6103(4) 0.0343(19) Uani 1 1 d . . . . .
H10A H 0.4993 0.5727 0.6447 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5669(3) 0.5840(5) 0.6066(3) 0.0351(19) Uani 1 1 d . . . . .
H11A H 0.5819 0.6176 0.6374 0.042 Uiso 1 1 calc R U . . .
N12 N 0.5046(2) 0.4464(4) 0.4660(3) 0.0238(13) Uani 1 1 d . . . . .
C12 C 0.4525(3) 0.4280(5) 0.4655(3) 0.0255(15) Uani 1 1 d . . . . .
C13 C 0.4186(2) 0.4858(4) 0.4465(3) 0.0218(15) Uani 1 1 d . . . . .
H13A H 0.3852 0.4644 0.4469 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4240(2) 0.5767(4) 0.4252(3) 0.0243(15) Uani 1 1 d . . . . .
N14 N 0.4645(2) 0.6059(4) 0.4023(3) 0.0240(13) Uani 1 1 d . . . . .
C15 C 0.4381(3) 0.3382(5) 0.4863(4) 0.042(2) Uani 1 1 d . . . . .
H15A H 0.4488 0.3303 0.5276 0.063 Uiso 1 1 calc R U . . .
H15B H 0.4542 0.2936 0.4612 0.063 Uiso 1 1 calc R U . . .
H15C H 0.4018 0.3316 0.4838 0.063 Uiso 1 1 calc R U . . .
C16 C 0.3772(3) 0.6320(5) 0.4284(4) 0.0343(19) Uani 1 1 d . . . . .
H16A H 0.3553 0.6174 0.3949 0.051 Uiso 1 1 calc R U . . .
H16B H 0.3861 0.6948 0.4266 0.051 Uiso 1 1 calc R U . . .
H16C H 0.3597 0.6199 0.4658 0.051 Uiso 1 1 calc R U . . .
C17 C 0.7291(3) 0.7861(5) 0.4485(3) 0.0287(17) Uani 1 1 d . . . . .
C18 C 0.7500(3) 0.7733(5) 0.3921(4) 0.0321(18) Uani 1 1 d . . . . .
C19 C 0.7611(3) 0.8462(5) 0.3580(4) 0.039(2) Uani 1 1 d . . . . .
H19A H 0.7745 0.8376 0.3193 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7534(3) 0.9304(5) 0.3777(4) 0.044(2) Uani 1 1 d . . . . .
H20A H 0.7619 0.9796 0.3534 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7333(3) 0.9429(5) 0.4332(4) 0.0362(19) Uani 1 1 d . . . . .
H21A H 0.7285 1.0015 0.4472 0.043 Uiso 1 1 calc R U . . .
C22 C 0.7198(3) 0.8728(5) 0.4695(4) 0.0291(17) Uani 1 1 d . . . . .
C23 C 0.7608(3) 0.6808(5) 0.3701(4) 0.0401(19) Uani 1 1 d . . . . .
H23A H 0.7358 0.6404 0.3890 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7541(4) 0.6734(7) 0.3019(4) 0.068(3) Uani 1 1 d . . . . .
H24A H 0.7795 0.7093 0.2820 0.103 Uiso 1 1 calc R U . . .
H24B H 0.7208 0.6948 0.2908 0.103 Uiso 1 1 calc R U . . .
H24C H 0.7576 0.6115 0.2898 0.103 Uiso 1 1 calc R U . . .
C25 C 0.8117(3) 0.6505(6) 0.3891(6) 0.064(3) Uani 1 1 d . . . . .
H25A H 0.8152 0.6577 0.4321 0.097 Uiso 1 1 calc R U . . .
H25B H 0.8372 0.6860 0.3688 0.097 Uiso 1 1 calc R U . . .
H25C H 0.8161 0.5881 0.3786 0.097 Uiso 1 1 calc R U . . .
C26 C 0.6926(3) 0.8920(5) 0.5271(4) 0.0368(19) Uani 1 1 d . . . . .
H26A H 0.6838 0.8343 0.5460 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7247(4) 0.9444(7) 0.5709(5) 0.062(3) Uani 1 1 d . . . . .
H27A H 0.7045 0.9612 0.6054 0.093 Uiso 1 1 calc R U . . .
H27B H 0.7375 0.9978 0.5514 0.093 Uiso 1 1 calc R U . . .
H27C H 0.7528 0.9078 0.5840 0.093 Uiso 1 1 calc R U . . .
C28 C 0.6443(3) 0.9422(6) 0.5154(4) 0.051(2) Uani 1 1 d . . . . .
H28A H 0.6244 0.9103 0.4858 0.076 Uiso 1 1 calc R U . . .
H28B H 0.6521 1.0015 0.5006 0.076 Uiso 1 1 calc R U . . .
H28C H 0.6252 0.9470 0.5525 0.076 Uiso 1 1 calc R U . . .
C29 C 0.4655(3) 0.6973(4) 0.3819(3) 0.0276(17) Uani 1 1 d . . . . .
C30 C 0.4806(3) 0.7629(5) 0.4213(4) 0.042(2) Uani 1 1 d . . . . .
C31 C 0.4816(4) 0.8491(6) 0.4012(5) 0.055(3) Uani 1 1 d . . . . .
H31A H 0.4911 0.8954 0.4274 0.067 Uiso 1 1 calc R U . . .
C32 C 0.4691(4) 0.8681(6) 0.3432(5) 0.061(3) Uani 1 1 d . . . . .
H32A H 0.4695 0.9277 0.3299 0.074 Uiso 1 1 calc R U . . .
C33 C 0.4561(3) 0.8029(5) 0.3052(4) 0.047(2) Uani 1 1 d . . . . .
H33A H 0.4483 0.8173 0.2651 0.056 Uiso 1 1 calc R U . . .
C34 C 0.4539(3) 0.7158(5) 0.3234(4) 0.0366(19) Uani 1 1 d . . . . .
C35 C 0.4937(5) 0.7436(6) 0.4860(4) 0.063(3) Uani 1 1 d . . . . .
H35A H 0.4947 0.6779 0.4910 0.076 Uiso 1 1 calc R U . . .
C36 C 0.5451(4) 0.7798(7) 0.5031(5) 0.065(3) Uani 1 1 d . . . . .
H36A H 0.5703 0.7571 0.4754 0.098 Uiso 1 1 calc R U . . .
H36B H 0.5533 0.7610 0.5435 0.098 Uiso 1 1 calc R U . . .
H36C H 0.5445 0.8445 0.5012 0.098 Uiso 1 1 calc R U . . .
C37 C 0.4574(5) 0.7784(11) 0.5277(6) 0.116(6) Uani 1 1 d . . . . .
H37A H 0.4240 0.7575 0.5168 0.174 Uiso 1 1 calc R U . . .
H37B H 0.4581 0.8432 0.5265 0.174 Uiso 1 1 calc R U . . .
H37C H 0.4656 0.7581 0.5678 0.174 Uiso 1 1 calc R U . . .
C38 C 0.4394(3) 0.6448(5) 0.2798(4) 0.042(2) Uani 1 1 d . . . . .
H38A H 0.4378 0.5874 0.3016 0.050 Uiso 1 1 calc R U . . .
C39 C 0.3875(4) 0.6630(7) 0.2527(5) 0.068(3) Uani 1 1 d . . . . .
H39A H 0.3881 0.7196 0.2315 0.102 Uiso 1 1 calc R U . . .
H39B H 0.3625 0.6653 0.2844 0.102 Uiso 1 1 calc R U . . .
H39C H 0.3789 0.6155 0.2249 0.102 Uiso 1 1 calc R U . . .
C40 C 0.4788(4) 0.6366(7) 0.2316(5) 0.066(3) Uani 1 1 d . . . . .
H40A H 0.5108 0.6199 0.2496 0.100 Uiso 1 1 calc R U . . .
H40B H 0.4825 0.6934 0.2111 0.100 Uiso 1 1 calc R U . . .
H40C H 0.4687 0.5912 0.2030 0.100 Uiso 1 1 calc R U . . .
N41 N 0.4381(2) 0.1953(4) 0.3238(3) 0.0252(13) Uani 1 1 d . . . . .
C41 C 0.4282(3) 0.1325(5) 0.3617(4) 0.0296(17) Uani 1 1 d . . . . .
C42 C 0.4601(3) 0.1035(5) 0.4084(3) 0.0291(17) Uani 1 1 d . . . . .
H42A H 0.4451 0.0635 0.4356 0.035 Uiso 1 1 calc R U . . .
C43 C 0.5094(3) 0.1244(5) 0.4205(4) 0.0270(16) Uani 1 1 d . . . . .
N43 N 0.5342(2) 0.1915(3) 0.3935(3) 0.0252(13) Uani 1 1 d . . . . .
C44 C 0.3795(3) 0.0799(5) 0.3576(4) 0.041(2) Uani 1 1 d . . . . .
H44A H 0.3867 0.0166 0.3612 0.062 Uiso 1 1 calc R U . . .
H44B H 0.3634 0.0915 0.3193 0.062 Uiso 1 1 calc R U . . .
H44C H 0.3571 0.0979 0.3899 0.062 Uiso 1 1 calc R U . . .
C45 C 0.5344(3) 0.0697(5) 0.4689(4) 0.0365(19) Uani 1 1 d . . . . .
H45A H 0.5613 0.1044 0.4872 0.055 Uiso 1 1 calc R U . . .
H45B H 0.5485 0.0158 0.4514 0.055 Uiso 1 1 calc R U . . .
H45C H 0.5097 0.0538 0.4991 0.055 Uiso 1 1 calc R U . . .
C46 C 0.5858(2) 0.2020(4) 0.3980(3) 0.0244(15) Uani 1 1 d . . . . .
N47 N 0.6002(2) 0.2867(4) 0.4055(3) 0.0235(13) Uani 1 1 d . . . . .
C48 C 0.6491(2) 0.3105(4) 0.4023(3) 0.0233(15) Uani 1 1 d . . . . .
C49 C 0.6856(3) 0.2451(5) 0.3950(4) 0.0332(18) Uani 1 1 d . . . . .
H49A H 0.7200 0.2603 0.3933 0.040 Uiso 1 1 calc R U . . .
C50 C 0.6705(3) 0.1582(5) 0.3904(4) 0.041(2) Uani 1 1 d . . . . .
H50A H 0.6950 0.1132 0.3867 0.049 Uiso 1 1 calc R U . . .
C51 C 0.6209(3) 0.1349(5) 0.3908(4) 0.038(2) Uani 1 1 d . . . . .
H51A H 0.6109 0.0750 0.3863 0.045 Uiso 1 1 calc R U . . .
N52 N 0.6582(2) 0.3995(4) 0.4041(3) 0.0251(13) Uani 1 1 d . . . . .
C52 C 0.7089(2) 0.4262(4) 0.4010(3) 0.0232(15) Uani 1 1 d . . . . .
C53 C 0.7318(3) 0.4430(5) 0.3494(3) 0.0280(16) Uani 1 1 d . . . . .
H53A H 0.7649 0.4651 0.3530 0.034 Uiso 1 1 calc R U . . .
C54 C 0.7141(2) 0.4330(5) 0.2887(4) 0.0288(16) Uani 1 1 d . . . . .
N54 N 0.6680(2) 0.4369(4) 0.2749(3) 0.0294(14) Uani 1 1 d . . . . .
C55 C 0.7349(3) 0.4360(6) 0.4593(4) 0.042(2) Uani 1 1 d . . . . .
H55A H 0.7301 0.3822 0.4829 0.063 Uiso 1 1 calc R U . . .
H55B H 0.7210 0.4867 0.4808 0.063 Uiso 1 1 calc R U . . .
H55C H 0.7707 0.4454 0.4526 0.063 Uiso 1 1 calc R U . . .
C56 C 0.7556(3) 0.4194(6) 0.2440(4) 0.039(2) Uani 1 1 d . . . . .
H56A H 0.7784 0.3735 0.2585 0.059 Uiso 1 1 calc R U . . .
H56B H 0.7740 0.4748 0.2388 0.059 Uiso 1 1 calc R U . . .
H56C H 0.7413 0.4010 0.2059 0.059 Uiso 1 1 calc R U . . .
C57 C 0.4058(3) 0.2089(4) 0.2741(3) 0.0270(17) Uani 1 1 d . . . . .
C58 C 0.3700(3) 0.2774(5) 0.2748(3) 0.0300(17) Uani 1 1 d . . . . .
C59 C 0.3386(3) 0.2886(5) 0.2261(4) 0.0325(18) Uani 1 1 d . . . . .
H59A H 0.3138 0.3335 0.2271 0.039 Uiso 1 1 calc R U . . .
C60 C 0.3427(3) 0.2365(5) 0.1772(4) 0.040(2) Uani 1 1 d . . . . .
H60A H 0.3208 0.2445 0.1445 0.048 Uiso 1 1 calc R U . . .
C61 C 0.3789(3) 0.1719(6) 0.1754(4) 0.043(2) Uani 1 1 d . . . . .
H61A H 0.3822 0.1368 0.1407 0.052 Uiso 1 1 calc R U . . .
C62 C 0.4111(3) 0.1564(5) 0.2236(4) 0.0340(18) Uani 1 1 d . . . . .
C63 C 0.3648(3) 0.3401(5) 0.3281(4) 0.0361(19) Uani 1 1 d . . . . .
H63A H 0.3947 0.3316 0.3541 0.043 Uiso 1 1 calc R U . . .
C64 C 0.3645(3) 0.4370(5) 0.3072(4) 0.047(2) Uani 1 1 d . . . . .
H64A H 0.3349 0.4477 0.2825 0.071 Uiso 1 1 calc R U . . .
H64B H 0.3947 0.4489 0.2839 0.071 Uiso 1 1 calc R U . . .
H64C H 0.3637 0.4762 0.3418 0.071 Uiso 1 1 calc R U . . .
C65 C 0.3183(3) 0.3196(7) 0.3651(5) 0.061(3) Uani 1 1 d . . . . .
H65A H 0.3202 0.2587 0.3799 0.092 Uiso 1 1 calc R U . . .
H65B H 0.2884 0.3262 0.3403 0.092 Uiso 1 1 calc R U . . .
H65C H 0.3165 0.3606 0.3987 0.092 Uiso 1 1 calc R U . . .
C66 C 0.4495(4) 0.0847(6) 0.2183(4) 0.051(3) Uani 1 1 d . . . . .
H66A H 0.4689 0.0822 0.2562 0.062 Uiso 1 1 calc R U . . .
C67 C 0.4265(5) -0.0037(6) 0.2079(5) 0.075(4) Uani 1 1 d . . . . .
H67A H 0.4094 -0.0038 0.1694 0.113 Uiso 1 1 calc R U . . .
H67B H 0.4023 -0.0162 0.2395 0.113 Uiso 1 1 calc R U . . .
H67C H 0.4526 -0.0491 0.2081 0.113 Uiso 1 1 calc R U . . .
C68 C 0.4853(4) 0.1059(8) 0.1684(6) 0.077(4) Uani 1 1 d . . . . .
H68A H 0.4982 0.1660 0.1736 0.116 Uiso 1 1 calc R U . . .
H68B H 0.4677 0.1018 0.1303 0.116 Uiso 1 1 calc R U . . .
H68C H 0.5131 0.0638 0.1690 0.116 Uiso 1 1 calc R U . . .
C69 C 0.6524(3) 0.4219(6) 0.2145(4) 0.036(2) Uani 1 1 d . . . . .
C70 C 0.6391(3) 0.3358(6) 0.1968(4) 0.037(2) Uani 1 1 d . . . . .
C71 C 0.6228(3) 0.3248(7) 0.1397(4) 0.043(2) Uani 1 1 d . . . . .
H71A H 0.6129 0.2676 0.1270 0.052 Uiso 1 1 calc R U . . .
C72 C 0.6203(3) 0.3926(7) 0.1005(4) 0.053(3) Uani 1 1 d . . . . .
H72A H 0.6093 0.3825 0.0610 0.063 Uiso 1 1 calc R U . . .
C73 C 0.6339(3) 0.4762(7) 0.1185(4) 0.047(2) Uani 1 1 d . . . . .
H73A H 0.6321 0.5236 0.0909 0.057 Uiso 1 1 calc R U . . .
C74 C 0.6500(3) 0.4929(6) 0.1758(4) 0.040(2) Uani 1 1 d . . . . .
C75 C 0.6421(3) 0.2596(6) 0.2391(4) 0.046(2) Uani 1 1 d . . . . .
H75A H 0.6417 0.2836 0.2805 0.055 Uiso 1 1 calc R U . . .
C76 C 0.5986(3) 0.1943(6) 0.2328(5) 0.059(3) Uani 1 1 d . . . . .
H76A H 0.6003 0.1657 0.1938 0.089 Uiso 1 1 calc R U . . .
H76B H 0.5669 0.2261 0.2366 0.089 Uiso 1 1 calc R U . . .
H76C H 0.6009 0.1493 0.2640 0.089 Uiso 1 1 calc R U . . .
C77 C 0.6909(3) 0.2062(7) 0.2307(5) 0.064(3) Uani 1 1 d . . . . .
H77A H 0.7196 0.2436 0.2405 0.096 Uiso 1 1 calc R U . . .
H77B H 0.6935 0.1867 0.1893 0.096 Uiso 1 1 calc R U . . .
H77C H 0.6904 0.1545 0.2569 0.096 Uiso 1 1 calc R U . . .
C78 C 0.6627(3) 0.5870(6) 0.1938(4) 0.045(2) Uani 1 1 d . . . . .
H78A H 0.6718 0.5863 0.2369 0.054 Uiso 1 1 calc R U . . .
C79 C 0.7067(4) 0.6215(7) 0.1603(5) 0.067(3) Uani 1 1 d . . . . .
H79A H 0.6984 0.6254 0.1180 0.101 Uiso 1 1 calc R U . . .
H79B H 0.7351 0.5814 0.1656 0.101 Uiso 1 1 calc R U . . .
H79C H 0.7155 0.6803 0.1753 0.101 Uiso 1 1 calc R U . . .
C80 C 0.6173(4) 0.6486(7) 0.1864(5) 0.069(3) Uani 1 1 d . . . . .
H80A H 0.6083 0.6525 0.1443 0.103 Uiso 1 1 calc R U . . .
H80B H 0.6256 0.7076 0.2013 0.103 Uiso 1 1 calc R U . . .
H80C H 0.5889 0.6248 0.2089 0.103 Uiso 1 1 calc R U . . .
O90 O 0.5809(5) 0.2100(6) 0.5985(5) 0.114(4) Uani 1 1 d . . . . .
C91 C 0.6215(8) 0.2612(11) 0.5746(8) 0.132(7) Uani 1 1 d . . . . .
H91A H 0.6190 0.3230 0.5888 0.159 Uiso 1 1 calc R U . . .
H91B H 0.6194 0.2619 0.5307 0.159 Uiso 1 1 calc R U . . .
C92 C 0.6694(8) 0.2240(16) 0.5927(11) 0.186(10) Uani 1 1 d . . . . .
H92A H 0.6815 0.2548 0.6282 0.279 Uiso 1 1 calc R U . . .
H92B H 0.6937 0.2310 0.5604 0.279 Uiso 1 1 calc R U . . .
H92C H 0.6652 0.1610 0.6016 0.279 Uiso 1 1 calc R U . . .
C93 C 0.5349(8) 0.2447(12) 0.5850(7) 0.135(8) Uani 1 1 d . . . . .
H93A H 0.5307 0.2473 0.5413 0.162 Uiso 1 1 calc R U . . .
H93B H 0.5324 0.3055 0.6008 0.162 Uiso 1 1 calc R U . . .
C94 C 0.4925(7) 0.1846(13) 0.6131(8) 0.132(7) Uani 1 1 d . . . . .
H94A H 0.4976 0.1802 0.6561 0.199 Uiso 1 1 calc R U . . .
H94B H 0.4939 0.1255 0.5955 0.199 Uiso 1 1 calc R U . . .
H94C H 0.4598 0.2111 0.6052 0.199 Uiso 1 1 calc R U . . .
O95 O 0.6275(9) 0.9325(18) 0.1916(9) 0.091(7) Uiso 0.348(12) 1 d D U P A 1
C96 C 0.6455(9) 0.910(3) 0.2473(12) 0.078(8) Uiso 0.348(12) 1 d D U P A 1
H96A H 0.6684 0.9563 0.2624 0.094 Uiso 0.348(12) 1 calc R U P A 1
H96B H 0.6637 0.8531 0.2458 0.094 Uiso 0.348(12) 1 calc R U P A 1
C97 C 0.6004(11) 0.903(2) 0.2862(13) 0.077(9) Uiso 0.348(12) 1 d D U P A 1
H97A H 0.6107 0.8867 0.3265 0.116 Uiso 0.348(12) 1 calc R U P A 1
H97B H 0.5828 0.9594 0.2870 0.116 Uiso 0.348(12) 1 calc R U P A 1
H97C H 0.5782 0.8568 0.2704 0.116 Uiso 0.348(12) 1 calc R U P A 1
C98 C 0.6607(11) 0.954(3) 0.1463(12) 0.106(10) Uiso 0.348(12) 1 d D U P A 1
H98A H 0.6836 0.9041 0.1389 0.128 Uiso 0.348(12) 1 calc R U P A 1
H98B H 0.6810 1.0060 0.1584 0.128 Uiso 0.348(12) 1 calc R U P A 1
C99 C 0.6324(16) 0.976(3) 0.0908(13) 0.129(14) Uiso 0.348(12) 1 d D U P A 1
H99A H 0.6560 0.9909 0.0591 0.194 Uiso 0.348(12) 1 calc R U P A 1
H99B H 0.6127 0.9241 0.0787 0.194 Uiso 0.348(12) 1 calc R U P A 1
H99C H 0.6101 1.0258 0.0982 0.194 Uiso 0.348(12) 1 calc R U P A 1
O95' O 0.6441(19) 0.902(3) 0.2119(19) 0.070(10) Uiso 0.152(12) 1 d D U P A 2
C96' C 0.641(3) 0.947(3) 0.265(2) 0.071(11) Uiso 0.152(12) 1 d D U P A 2
H96C H 0.6208 1.0021 0.2602 0.086 Uiso 0.152(12) 1 calc R U P A 2
H96D H 0.6744 0.9638 0.2796 0.086 Uiso 0.152(12) 1 calc R U P A 2
C97' C 0.616(3) 0.888(4) 0.309(2) 0.059(12) Uiso 0.152(12) 1 d D U P A 2
H97D H 0.6131 0.9185 0.3474 0.088 Uiso 0.152(12) 1 calc R U P A 2
H97E H 0.5826 0.8723 0.2947 0.088 Uiso 0.152(12) 1 calc R U P A 2
H97F H 0.6359 0.8342 0.3141 0.088 Uiso 0.152(12) 1 calc R U P A 2
C98' C 0.681(2) 0.930(6) 0.173(2) 0.096(12) Uiso 0.152(12) 1 d D U P A 2
H98C H 0.7117 0.8930 0.1773 0.115 Uiso 0.152(12) 1 calc R U P A 2
H98D H 0.6903 0.9923 0.1801 0.115 Uiso 0.152(12) 1 calc R U P A 2
C99' C 0.660(3) 0.919(7) 0.112(2) 0.114(15) Uiso 0.152(12) 1 d D U P A 2
H99D H 0.6846 0.9376 0.0819 0.170 Uiso 0.152(12) 1 calc R U P A 2
H99E H 0.6511 0.8569 0.1050 0.170 Uiso 0.152(12) 1 calc R U P A 2
H99F H 0.6298 0.9557 0.1078 0.170 Uiso 0.152(12) 1 calc R 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 N3 1.953(6) . ?
Cu1 N1 1.966(6) . ?
Cu1 I1 2.5098(10) . ?
Cu1 Cu2 2.7838(12) . ?
Cu2 N7 1.912(6) . ?
Cu2 N52 1.925(5) . ?
Cu2 Cu5 2.5318(11) . ?
Cu2 Cu6 2.6151(13) . ?
Cu2 Cu3 2.8694(12) . ?
Cu2 I1 3.0302(11) . ?
Cu3 N14 2.053(6) . ?
Cu3 N12 2.265(6) . ?
Cu3 Cu5 2.6326(11) . ?
Cu3 I1 2.6735(9) . ?
Cu3 Cu6 2.7571(12) . ?
Cu3 I2 2.7654(10) . ?
Cu4 N41 1.958(6) . ?
Cu4 N43 1.965(6) . ?
Cu4 I2 2.5040(9) . ?
Cu4 Cu5 2.7890(12) . ?
Cu5 N12 1.917(6) . ?
Cu5 N47 1.919(5) . ?
Cu5 Cu6 2.9767(12) . ?
Cu5 I2 3.0348(11) . ?
Cu6 N54 2.055(6) . ?
Cu6 N52 2.226(6) . ?
Cu6 I2 2.6602(10) . ?
Cu6 I1 2.7146(10) . ?
N1 C1 1.301(9) . ?
N1 C17 1.438(9) . ?
C1 C2 1.430(11) . ?
C1 C4 1.512(9) . ?
C2 C3 1.395(10) . ?
C3 N3 1.342(9) . ?
C3 C5 1.509(11) . ?
N3 C6 1.406(9) . ?
C6 N7 1.352(9) . ?
C6 C11 1.396(10) . ?
N7 C8 1.358(8) . ?
C8 N12 1.367(9) . ?
C8 C9 1.401(10) . ?
C9 C10 1.373(11) . ?
C10 C11 1.368(10) . ?
N12 C12 1.420(8) . ?
C12 C13 1.331(10) . ?
C12 C15 1.487(10) . ?
C13 C14 1.463(9) . ?
C14 N14 1.279(8) . ?
C14 C16 1.509(9) . ?
N14 C29 1.457(9) . ?
C17 C18 1.401(11) . ?
C17 C22 1.415(10) . ?
C18 C19 1.376(11) . ?
C18 C23 1.511(11) . ?
C19 C20 1.365(11) . ?
C20 C21 1.375(12) . ?
C21 C22 1.386(10) . ?
C22 C26 1.517(11) . ?
C23 C25 1.501(11) . ?
C23 C24 1.550(13) . ?
C26 C28 1.522(11) . ?
C26 C27 1.531(12) . ?
C29 C34 1.382(11) . ?
C29 C30 1.392(11) . ?
C30 C31 1.380(11) . ?
C30 C35 1.526(13) . ?
C31 C32 1.378(14) . ?
C32 C33 1.353(13) . ?
C33 C34 1.381(11) . ?
C34 C38 1.505(12) . ?
C35 C37 1.451(16) . ?
C35 C36 1.528(14) . ?
C38 C40 1.520(13) . ?
C38 C39 1.542(11) . ?
N41 C41 1.303(9) . ?
N41 C57 1.429(9) . ?
C41 C42 1.423(11) . ?
C41 C44 1.531(9) . ?
C42 C43 1.385(9) . ?
C43 N43 1.356(9) . ?
C43 C45 1.523(10) . ?
N43 C46 1.395(8) . ?
C46 N47 1.348(8) . ?
C46 C51 1.393(9) . ?
N47 C48 1.359(8) . ?
C48 N52 1.368(9) . ?
C48 C49 1.400(9) . ?
C49 C50 1.379(10) . ?
C50 C51 1.373(10) . ?
N52 C52 1.418(8) . ?
C52 C53 1.337(10) . ?
C52 C55 1.495(10) . ?
C53 C54 1.454(11) . ?
C54 N54 1.274(8) . ?
C54 C56 1.513(10) . ?
N54 C69 1.443(10) . ?
C57 C62 1.396(11) . ?
C57 C58 1.411(10) . ?
C58 C59 1.391(10) . ?
C58 C63 1.535(11) . ?
C59 C60 1.358(11) . ?
C60 C61 1.377(11) . ?
C61 C62 1.405(11) . ?
C62 C66 1.498(11) . ?
C63 C65 1.529(11) . ?
C63 C64 1.540(11) . ?
C66 C67 1.491(14) . ?
C66 C68 1.509(15) . ?
C69 C74 1.384(12) . ?
C69 C70 1.406(12) . ?
C70 C71 1.369(11) . ?
C70 C75 1.497(13) . ?
C71 C72 1.353(14) . ?
C72 C73 1.376(13) . ?
C73 C74 1.385(12) . ?
C74 C78 1.518(13) . ?
C75 C76 1.532(12) . ?
C75 C77 1.547(12) . ?
C78 C79 1.492(12) . ?
C78 C80 1.541(12) . ?
O90 C93 1.371(18) . ?
O90 C91 1.440(19) . ?
C91 C92 1.46(2) . ?
C93 C94 1.59(2) . ?
O95 C96 1.385(12) . ?
O95 C98 1.392(12) . ?
C96 C97 1.495(12) . ?
C98 C99 1.497(12) . ?
O95' C96' 1.388(12) . ?
O95' C98' 1.397(12) . ?
C96' C97' 1.487(12) . ?
C98' C99' 1.501(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N1 98.6(2) . . ?
N3 Cu1 I1 131.15(17) . . ?
N1 Cu1 I1 130.06(19) . . ?
N3 Cu1 Cu2 68.50(17) . . ?
N1 Cu1 Cu2 142.13(17) . . ?
I1 Cu1 Cu2 69.62(3) . . ?
N7 Cu2 N52 158.3(3) . . ?
N7 Cu2 Cu5 85.58(17) . . ?
N52 Cu2 Cu5 84.71(17) . . ?
N7 Cu2 Cu6 136.87(18) . . ?
N52 Cu2 Cu6 56.29(18) . . ?
Cu5 Cu2 Cu6 70.65(4) . . ?
N7 Cu2 Cu1 82.32(17) . . ?
N52 Cu2 Cu1 114.27(17) . . ?
Cu5 Cu2 Cu1 152.18(4) . . ?
Cu6 Cu2 Cu1 102.11(4) . . ?
N7 Cu2 Cu3 76.77(18) . . ?
N52 Cu2 Cu3 113.72(18) . . ?
Cu5 Cu2 Cu3 57.94(3) . . ?
Cu6 Cu2 Cu3 60.15(3) . . ?
Cu1 Cu2 Cu3 94.81(4) . . ?
N7 Cu2 I1 100.08(18) . . ?
N52 Cu2 I1 101.37(18) . . ?
Cu5 Cu2 I1 107.43(4) . . ?
Cu6 Cu2 I1 56.91(3) . . ?
Cu1 Cu2 I1 50.93(3) . . ?
Cu3 Cu2 I1 53.81(2) . . ?
N14 Cu3 N12 88.0(2) . . ?
N14 Cu3 Cu5 129.20(16) . . ?
N12 Cu3 Cu5 45.33(14) . . ?
N14 Cu3 I1 110.96(16) . . ?
N12 Cu3 I1 132.47(15) . . ?
Cu5 Cu3 I1 115.72(3) . . ?
N14 Cu3 Cu6 161.31(17) . . ?
N12 Cu3 Cu6 110.22(14) . . ?
Cu5 Cu3 Cu6 67.00(3) . . ?
I1 Cu3 Cu6 59.96(3) . . ?
N14 Cu3 I2 115.79(17) . . ?
N12 Cu3 I2 102.44(14) . . ?
Cu5 Cu3 I2 68.37(3) . . ?
I1 Cu3 I2 106.77(3) . . ?
Cu6 Cu3 I2 57.59(3) . . ?
N14 Cu3 Cu2 139.11(17) . . ?
N12 Cu3 Cu2 71.24(15) . . ?
Cu5 Cu3 Cu2 54.59(3) . . ?
I1 Cu3 Cu2 66.17(3) . . ?
Cu6 Cu3 Cu2 55.35(3) . . ?
I2 Cu3 Cu2 103.15(3) . . ?
N41 Cu4 N43 100.4(2) . . ?
N41 Cu4 I2 130.00(17) . . ?
N43 Cu4 I2 129.61(16) . . ?
N41 Cu4 Cu5 142.47(18) . . ?
N43 Cu4 Cu5 68.92(16) . . ?
I2 Cu4 Cu5 69.73(3) . . ?
N12 Cu5 N47 159.4(3) . . ?
N12 Cu5 Cu2 84.65(17) . . ?
N47 Cu5 Cu2 85.83(17) . . ?
N12 Cu5 Cu3 57.13(17) . . ?
N47 Cu5 Cu3 134.11(18) . . ?
Cu2 Cu5 Cu3 67.47(3) . . ?
N12 Cu5 Cu4 114.55(18) . . ?
N47 Cu5 Cu4 81.96(17) . . ?
Cu2 Cu5 Cu4 150.15(5) . . ?
Cu3 Cu5 Cu4 102.74(4) . . ?
N12 Cu5 Cu6 113.27(17) . . ?
N47 Cu5 Cu6 75.69(18) . . ?
Cu2 Cu5 Cu6 55.98(3) . . ?
Cu3 Cu5 Cu6 58.50(3) . . ?
Cu4 Cu5 Cu6 94.51(4) . . ?
N12 Cu5 I2 102.85(18) . . ?
N47 Cu5 I2 97.26(19) . . ?
Cu2 Cu5 I2 104.59(4) . . ?
Cu3 Cu5 I2 57.89(3) . . ?
Cu4 Cu5 I2 50.72(2) . . ?
Cu6 Cu5 I2 52.52(2) . . ?
N54 Cu6 N52 87.9(2) . . ?
N54 Cu6 Cu2 128.94(17) . . ?
N52 Cu6 Cu2 46.00(14) . . ?
N54 Cu6 I2 113.02(17) . . ?
N52 Cu6 I2 128.99(15) . . ?
Cu2 Cu6 I2 113.62(4) . . ?
N54 Cu6 I1 113.14(18) . . ?
N52 Cu6 I1 103.70(15) . . ?
Cu2 Cu6 I1 69.27(3) . . ?
I2 Cu6 I1 108.64(3) . . ?
N54 Cu6 Cu3 162.95(18) . . ?
N52 Cu6 Cu3 108.16(15) . . ?
Cu2 Cu6 Cu3 64.51(3) . . ?
I2 Cu6 Cu3 61.36(3) . . ?
I1 Cu6 Cu3 58.49(3) . . ?
N54 Cu6 Cu5 140.17(18) . . ?
N52 Cu6 Cu5 69.70(15) . . ?
Cu2 Cu6 Cu5 53.37(3) . . ?
I2 Cu6 Cu5 64.86(3) . . ?
I1 Cu6 Cu5 104.18(3) . . ?
Cu3 Cu6 Cu5 54.50(3) . . ?
Cu1 I1 Cu3 106.78(3) . . ?
Cu1 I1 Cu6 106.96(3) . . ?
Cu3 I1 Cu6 61.55(3) . . ?
Cu1 I1 Cu2 59.45(3) . . ?
Cu3 I1 Cu2 60.02(3) . . ?
Cu6 I1 Cu2 53.82(3) . . ?
Cu4 I2 Cu6 110.18(3) . . ?
Cu4 I2 Cu3 106.92(3) . . ?
Cu6 I2 Cu3 61.05(3) . . ?
Cu4 I2 Cu5 59.55(3) . . ?
Cu6 I2 Cu5 62.62(3) . . ?
Cu3 I2 Cu5 53.74(2) . . ?
C1 N1 C17 120.3(6) . . ?
C1 N1 Cu1 119.9(5) . . ?
C17 N1 Cu1 119.8(5) . . ?
N1 C1 C2 124.0(7) . . ?
N1 C1 C4 122.4(7) . . ?
C2 C1 C4 113.5(7) . . ?
C3 C2 C1 130.5(7) . . ?
N3 C3 C2 122.7(7) . . ?
N3 C3 C5 120.4(7) . . ?
C2 C3 C5 116.8(7) . . ?
C3 N3 C6 120.6(6) . . ?
C3 N3 Cu1 120.1(5) . . ?
C6 N3 Cu1 119.2(5) . . ?
N7 C6 C11 120.4(7) . . ?
N7 C6 N3 112.7(6) . . ?
C11 C6 N3 126.4(7) . . ?
C6 N7 C8 121.8(6) . . ?
C6 N7 Cu2 114.9(5) . . ?
C8 N7 Cu2 123.3(5) . . ?
N7 C8 N12 115.8(6) . . ?
N7 C8 C9 118.8(6) . . ?
N12 C8 C9 125.3(7) . . ?
C10 C9 C8 118.9(7) . . ?
C11 C10 C9 121.9(7) . . ?
C10 C11 C6 117.9(7) . . ?
C8 N12 C12 116.8(6) . . ?
C8 N12 Cu5 119.6(5) . . ?
C12 N12 Cu5 117.3(4) . . ?
C8 N12 Cu3 105.1(4) . . ?
C12 N12 Cu3 111.7(4) . . ?
Cu5 N12 Cu3 77.5(2) . . ?
C13 C12 N12 122.9(6) . . ?
C13 C12 C15 121.5(6) . . ?
N12 C12 C15 115.5(6) . . ?
C12 C13 C14 130.9(6) . . ?
N14 C14 C13 122.7(6) . . ?
N14 C14 C16 122.1(6) . . ?
C13 C14 C16 115.0(6) . . ?
C14 N14 C29 118.0(6) . . ?
C14 N14 Cu3 124.7(5) . . ?
C29 N14 Cu3 117.1(4) . . ?
C18 C17 C22 120.1(7) . . ?
C18 C17 N1 120.6(7) . . ?
C22 C17 N1 119.2(7) . . ?
C19 C18 C17 118.7(7) . . ?
C19 C18 C23 121.2(8) . . ?
C17 C18 C23 120.1(7) . . ?
C20 C19 C18 122.3(8) . . ?
C19 C20 C21 118.8(8) . . ?
C20 C21 C22 122.2(7) . . ?
C21 C22 C17 117.8(7) . . ?
C21 C22 C26 118.8(7) . . ?
C17 C22 C26 123.2(7) . . ?
C25 C23 C18 111.2(7) . . ?
C25 C23 C24 111.4(8) . . ?
C18 C23 C24 111.7(8) . . ?
C22 C26 C28 110.9(7) . . ?
C22 C26 C27 112.4(7) . . ?
C28 C26 C27 109.3(7) . . ?
C34 C29 C30 121.9(7) . . ?
C34 C29 N14 119.4(7) . . ?
C30 C29 N14 118.7(7) . . ?
C31 C30 C29 118.1(9) . . ?
C31 C30 C35 119.3(8) . . ?
C29 C30 C35 122.6(7) . . ?
C32 C31 C30 120.2(9) . . ?
C33 C32 C31 120.7(8) . . ?
C32 C33 C34 121.2(9) . . ?
C33 C34 C29 117.9(8) . . ?
C33 C34 C38 119.8(8) . . ?
C29 C34 C38 122.3(7) . . ?
C37 C35 C30 113.2(10) . . ?
C37 C35 C36 108.0(9) . . ?
C30 C35 C36 112.3(8) . . ?
C34 C38 C40 110.2(7) . . ?
C34 C38 C39 111.3(7) . . ?
C40 C38 C39 111.0(9) . . ?
C41 N41 C57 119.7(6) . . ?
C41 N41 Cu4 118.1(5) . . ?
C57 N41 Cu4 122.2(4) . . ?
N41 C41 C42 125.9(6) . . ?
N41 C41 C44 120.8(7) . . ?
C42 C41 C44 113.2(6) . . ?
C43 C42 C41 130.3(7) . . ?
N43 C43 C42 123.3(7) . . ?
N43 C43 C45 120.8(6) . . ?
C42 C43 C45 115.9(6) . . ?
C43 N43 C46 122.5(6) . . ?
C43 N43 Cu4 119.0(5) . . ?
C46 N43 Cu4 117.9(5) . . ?
N47 C46 C51 120.9(6) . . ?
N47 C46 N43 113.6(6) . . ?
C51 C46 N43 125.3(6) . . ?
C46 N47 C48 121.4(6) . . ?
C46 N47 Cu5 115.2(4) . . ?
C48 N47 Cu5 123.4(4) . . ?
N47 C48 N52 115.6(6) . . ?
N47 C48 C49 119.4(6) . . ?
N52 C48 C49 125.0(6) . . ?
C50 C49 C48 118.5(7) . . ?
C51 C50 C49 121.8(7) . . ?
C50 C51 C46 117.8(7) . . ?
C48 N52 C52 116.8(5) . . ?
C48 N52 Cu2 120.2(4) . . ?
C52 N52 Cu2 114.9(4) . . ?
C48 N52 Cu6 107.3(4) . . ?
C52 N52 Cu6 112.5(4) . . ?
Cu2 N52 Cu6 77.72(19) . . ?
C53 C52 N52 122.4(6) . . ?
C53 C52 C55 122.1(6) . . ?
N52 C52 C55 115.5(6) . . ?
C52 C53 C54 130.2(6) . . ?
N54 C54 C53 122.7(6) . . ?
N54 C54 C56 123.8(7) . . ?
C53 C54 C56 113.5(6) . . ?
C54 N54 C69 120.3(6) . . ?
C54 N54 Cu6 124.4(5) . . ?
C69 N54 Cu6 115.3(4) . . ?
C62 C57 C58 119.8(7) . . ?
C62 C57 N41 119.5(6) . . ?
C58 C57 N41 120.6(7) . . ?
C59 C58 C57 119.4(7) . . ?
C59 C58 C63 119.1(7) . . ?
C57 C58 C63 121.5(7) . . ?
C60 C59 C58 121.2(7) . . ?
C59 C60 C61 119.5(8) . . ?
C60 C61 C62 121.9(8) . . ?
C57 C62 C61 118.1(7) . . ?
C57 C62 C66 123.2(7) . . ?
C61 C62 C66 118.7(8) . . ?
C65 C63 C58 112.0(7) . . ?
C65 C63 C64 110.8(7) . . ?
C58 C63 C64 110.5(7) . . ?
C67 C66 C62 112.2(9) . . ?
C67 C66 C68 109.7(9) . . ?
C62 C66 C68 109.9(8) . . ?
C74 C69 C70 122.0(8) . . ?
C74 C69 N54 119.0(8) . . ?
C70 C69 N54 119.1(8) . . ?
C71 C70 C69 117.3(9) . . ?
C71 C70 C75 121.4(8) . . ?
C69 C70 C75 121.3(8) . . ?
C72 C71 C70 122.4(9) . . ?
C71 C72 C73 119.4(9) . . ?
C72 C73 C74 121.6(9) . . ?
C69 C74 C73 117.3(9) . . ?
C69 C74 C78 123.3(8) . . ?
C73 C74 C78 119.3(9) . . ?
C70 C75 C76 113.4(8) . . ?
C70 C75 C77 111.7(7) . . ?
C76 C75 C77 107.0(8) . . ?
C79 C78 C74 111.7(7) . . ?
C79 C78 C80 110.9(9) . . ?
C74 C78 C80 111.2(8) . . ?
C93 O90 C91 112.9(14) . . ?
O90 C91 C92 110.6(15) . . ?
O90 C93 C94 109.6(15) . . ?
C96 O95 C98 120.0(17) . . ?
O95 C96 C97 105.5(16) . . ?
O95 C98 C99 109.9(17) . . ?
C96' O95' C98' 117(2) . . ?
O95' C96' C97' 107.9(18) . . ?
O95' C98' C99' 105.9(18) . . ?

_refine_diff_density_max         0.864
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_AP001_Et2O_03_0
_database_code_depnum_ccdc_archive 'CCDC 1527701'
_audit_update_record             
;
2017-01-14 deposited with the CCDC.
2017-01-20 downloaded from the CCDC.
;
_audit_creation_date             2017-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled Dec 12 2016 15:38:10 for OlexSys, GUI svn.r5292)
;
_chemical_name_systematic        'Cu4 cluster'
_chemical_formula_moiety         'C78 H102 Cu4 N10, 2(C4 H10 O)'
_chemical_formula_sum            'C86 H122 Cu4 N10 O2'
_chemical_formula_weight         1582.18
_chemical_oxdiff_formula         'C39 H51 N5 Cu2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H -0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00300 0.00200 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Cu 0.33100 1.20600 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.01100 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.00600 0.00300 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   26.8050(6)
_cell_length_b                   11.3607(4)
_cell_length_c                   27.7024(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.596(2)
_cell_angle_gamma                90
_cell_volume                     8341.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14413
_cell_measurement_temperature    300
_cell_measurement_theta_max      25.5430
_cell_measurement_theta_min      1.8910
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.2598
_exptl_crystal_description       needle
_exptl_crystal_F_000             3365.9718
_exptl_crystal_recrystallization_method 'from diethylether'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.004
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            76322
_diffrn_reflns_theta_full        25.5032
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.72
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9574
_diffrn_measured_fraction_theta_max 0.9574
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -90.00   38.00   0.4000    0.3970
omega____ theta____ kappa____ phi______ frames
    -       30.0000   65.0000  -80.0000 320

#__ type_ start__ end____ width___ exp.time_
  2 phi    -80.00   40.00   0.4000    0.3970
omega____ theta____ kappa____ phi______ frames
  38.0000   30.0000   65.0000     -     300

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00   38.00   0.4000    0.3970
omega____ theta____ kappa____ phi______ frames
    -       30.0000   65.0000   40.0000 320

#__ type_ start__ end____ width___ exp.time_
  4 phi     40.00  160.00   0.4000    0.3970
omega____ theta____ kappa____ phi______ frames
  38.0000   30.0000   65.0000     -     300

#__ type_ start__ end____ width___ exp.time_
  5 omega  -90.00   38.00   0.4000    0.3970
omega____ theta____ kappa____ phi______ frames
    -       30.0000   65.0000  160.0000 320

#__ type_ start__ end____ width___ exp.time_
  6 phi    -90.00  150.00   0.4000    0.3970
omega____ theta____ kappa____ phi______ frames
  38.0000   30.0000    0.0000     -     600
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      -0.0252921000
_diffrn_orient_matrix_UB_12      -0.0065370000
_diffrn_orient_matrix_UB_13      0.0014461000
_diffrn_orient_matrix_UB_21      -0.0049732000
_diffrn_orient_matrix_UB_22      -0.0078705000
_diffrn_orient_matrix_UB_23      -0.0249152000
_diffrn_orient_matrix_UB_31      0.0034329000
_diffrn_orient_matrix_UB_32      -0.0597459000
_diffrn_orient_matrix_UB_33      0.0031120000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   synchrotron
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              33
_reflns_limit_h_min              -33
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                11244
_reflns_number_total             16339
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.7885
_refine_diff_density_min         -0.9547
_refine_diff_density_rms         0.1484
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             11.4871
_refine_ls_goodness_of_fit_ref   1.0086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    190
_refine_ls_number_parameters     959
_refine_ls_number_reflns         16339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.0086
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+1.9450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1333
_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. Others
 Fixed Sof: O2(0.6) C83(0.6) H83a(0.6) H83b(0.6) C84(0.6) H84a(0.6) H84b(0.6)
 C85(0.6) H85a(0.6) H85b(0.6) H85c(0.6) C86(0.6) H86a(0.6) H86b(0.6) H86c(0.6)
 C1A(0.4) H1Aa(0.4) H1Ab(0.4) C1B(0.4) H1Ba(0.4) H1Bb(0.4) O2B(0.4) C1C(0.4)
 H1Ca(0.4) H1Cb(0.4) H1Cc(0.4) C1D(0.4) H1Da(0.4) H1Db(0.4) H1Dc(0.4)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C34(H34), C37(H37), C46(H46), C49(H49), C73(H73), C76(H76)
3.b Secondary CH2 refined with riding coordinates:
 C79(H79a,H79b), C81(H81a,H81b), C83(H83a,H83b), C84(H84a,H84b), C1A(H1Aa,
 H1Ab), C1B(H1Ba,H1Bb)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C14(H14), C19(H19), C24(H24), C30(H30), C31(H31),
 C32(H32), C42(H42), C43(H43), C44(H44), C53(H53), C60(H60), C63(H63), C69(H69),
  C70(H70), C71(H71)
3.d Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
 C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C26(H26a,H26b,H26c), C27(H27a,H27b,
 H27c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c), C38(H38a,H38b,H38c), C39(H39a,
 H39b,H39c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c), C50(H50a,H50b,H50c),
 C51(H51a,H51b,H51c), C55(H55a,H55b,H55c), C56(H56a,H56b,H56c), C65(H65a,H65b,
 H65c), C66(H66a,H66b,H66c), C74(H74a,H74b,H74c), C75(H75a,H75b,H75c), C77(H77a,
 H77b,H77c), C78(H78a,H78b,H78c), C80(H80a,H80b,H80c), C82(H82a,H82b,H82c),
 C85(H85a,H85b,H85c), C86(H86a,H86b,H86c), C1C(H1Ca,H1Cb,H1Cc), C1D(H1Da,H1Db,
 H1Dc)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_disorder_group
Cu0 Cu 0.772371(14) 0.16522(4) 0.495431(14) 0.02152(11) Uani 1.000000 . .
Cu1 Cu 0.746790(16) -0.06151(4) 0.340459(14) 0.02485(11) Uani 1.000000 . .
O1 O 0.83955(10) -0.2872(3) 0.58124(10) 0.0397(7) Uani 1.000000 . .
N1 N 0.75341(10) -0.1538(3) 0.28183(10) 0.0242(7) Uani 1.000000 . .
C1 C 0.76696(13) -0.2752(3) 0.28943(11) 0.0237(8) Uani 1.000000 . .
Cu2 Cu 0.650578(15) 0.21521(4) 0.428342(16) 0.02793(12) Uani 1.000000 . .
N2 N 0.74062(10) 0.0939(3) 0.31272(9) 0.0208(6) Uani 1.000000 . .
C2 C 0.81801(13) -0.3083(3) 0.29769(11) 0.0240(8) Uani 1.000000 . .
N3 N 0.75754(9) 0.2228(2) 0.37988(9) 0.0173(6) Uani 1.000000 . .
C3 C 0.82990(13) -0.4233(3) 0.31134(12) 0.0266(8) Uani 1.000000 . .
H3 H 0.86359(13) -0.4460(3) 0.31722(12) 0.0319(10) Uiso 1.000000 R .
N4 N 0.77267(9) 0.3164(3) 0.45519(9) 0.0196(6) Uani 1.000000 . .
C4 C 0.79312(13) -0.5047(3) 0.31643(12) 0.0287(8) Uani 1.000000 . .
H4 H 0.80207(13) -0.5811(3) 0.32619(12) 0.0344(10) Uiso 1.000000 R .
Cu5 Cu 0.827531(14) 0.16937(4) 0.399082(14) 0.02009(11) Uani 1.000000 . .
N5 N 0.79381(10) 0.2374(3) 0.55870(10) 0.0255(7) Uani 1.000000 . .
C5 C 0.74272(13) -0.4729(3) 0.30702(12) 0.0286(8) Uani 1.000000 . .
H5 H 0.71804(13) -0.5291(3) 0.30960(12) 0.0343(10) Uiso 1.000000 R .
N6 N 0.89916(10) 0.1801(3) 0.39757(10) 0.0226(6) Uani 1.000000 . .
C6 C 0.72846(13) -0.3588(3) 0.29382(12) 0.0256(8) Uani 1.000000 . .
N7 N 0.83061(9) 0.0215(3) 0.44202(9) 0.0191(6) Uani 1.000000 . .
C7 C 0.67327(13) -0.3216(4) 0.28253(13) 0.0288(8) Uani 1.000000 . .
H7 H 0.67128(13) -0.2384(4) 0.29138(13) 0.0345(10) Uiso 1.000000 R .
N8 N 0.74721(9) 0.0285(3) 0.45556(9) 0.0199(6) Uani 1.000000 . .
C8 C 0.65352(16) -0.3327(5) 0.22832(15) 0.0539(13) Uani 1.000000 . .
H8a H 0.6720(8) -0.281(2) 0.21023(18) 0.081(2) Uiso 1.000000 GR .
H8b H 0.6577(11) -0.4124(8) 0.2180(3) 0.081(2) Uiso 1.000000 GR .
H8c H 0.6184(3) -0.312(3) 0.2225(2) 0.081(2) Uiso 1.000000 GR .
N9 N 0.66138(10) 0.0642(3) 0.45907(10) 0.0247(7) Uani 1.000000 . .
C9 C 0.63860(14) -0.3909(4) 0.31161(16) 0.0425(11) Uani 1.000000 . .
H9a H 0.6364(9) -0.4711(7) 0.3006(7) 0.0638(16) Uiso 1.000000 GR .
H9b H 0.6521(6) -0.389(2) 0.34571(19) 0.0638(16) Uiso 1.000000 GR .
H9c H 0.6056(3) -0.3563(16) 0.3067(8) 0.0638(16) Uiso 1.000000 GR .
N10 N 0.58652(10) 0.2630(3) 0.44948(11) 0.0276(7) Uani 1.000000 . .
C10 C 0.86058(13) -0.2207(3) 0.29208(13) 0.0286(8) Uani 1.000000 . .
H10 H 0.84514(13) -0.1471(3) 0.27881(13) 0.0343(10) Uiso 1.000000 R .
C11 C 0.89433(16) -0.2680(4) 0.25615(14) 0.0421(11) Uani 1.000000 . .
H11a H 0.9114(8) -0.3378(14) 0.2694(5) 0.0632(16) Uiso 1.000000 GR .
H11b H 0.8739(2) -0.287(2) 0.2256(4) 0.0632(16) Uiso 1.000000 GR .
H11c H 0.9188(7) -0.2093(10) 0.2510(8) 0.0632(16) Uiso 1.000000 GR .
C12 C 0.89274(15) -0.1936(4) 0.34077(14) 0.0405(11) Uani 1.000000 . .
H12a H 0.8724(3) -0.155(2) 0.3618(4) 0.0607(16) Uiso 1.000000 GR .
H12b H 0.9061(8) -0.2656(4) 0.3556(5) 0.0607(16) Uiso 1.000000 GR .
H12c H 0.9200(6) -0.1428(19) 0.33559(18) 0.0607(16) Uiso 1.000000 GR .
C13 C 0.75315(12) -0.1017(3) 0.23906(12) 0.0261(8) Uani 1.000000 . .
C14 C 0.74485(12) 0.0194(3) 0.23141(12) 0.0248(8) Uani 1.000000 . .
H14 H 0.74277(12) 0.0433(3) 0.19906(12) 0.0298(10) Uiso 1.000000 R .
C15 C 0.73921(11) 0.1100(3) 0.26430(12) 0.0227(8) Uani 1.000000 . .
C16 C 0.73429(13) 0.2333(3) 0.24346(12) 0.0295(9) Uani 1.000000 . .
H16a H 0.69961(19) 0.2575(9) 0.2398(8) 0.0442(13) Uiso 1.000000 GR .
H16b H 0.7545(7) 0.2864(5) 0.2652(4) 0.0442(13) Uiso 1.000000 GR .
H16c H 0.7457(8) 0.2343(5) 0.2122(4) 0.0442(13) Uiso 1.000000 GR .
C17 C 0.76345(15) -0.1715(4) 0.19480(13) 0.0364(10) Uani 1.000000 . .
H17a H 0.7971(4) -0.1557(18) 0.1887(6) 0.0546(15) Uiso 1.000000 GR .
H17b H 0.7599(10) -0.2541(4) 0.2009(4) 0.0546(15) Uiso 1.000000 GR .
H17c H 0.7398(6) -0.1489(17) 0.1668(2) 0.0546(15) Uiso 1.000000 GR .
C18 C 0.72431(12) 0.1848(3) 0.34107(11) 0.0206(7) Uani 1.000000 . .
C19 C 0.67479(12) 0.2263(3) 0.33183(12) 0.0238(8) Uani 1.000000 . .
H19 H 0.65226(12) 0.1955(3) 0.30614(12) 0.0285(9) Uiso 1.000000 R .
C20 C 0.65942(12) 0.3140(3) 0.36133(12) 0.0240(8) Uani 1.000000 . .
H20 H 0.6294(13) 0.355(3) 0.3539(12) 0.022(9) Uiso 1.000000 . .
C21 C 0.69268(12) 0.3530(3) 0.40195(12) 0.0226(8) Uani 1.000000 . .
H21 H 0.6872(13) 0.412(3) 0.4212(14) 0.031(10) Uiso 1.000000 . .
C22 C 0.74117(11) 0.3004(3) 0.41166(11) 0.0204(7) Uani 1.000000 . .
C23 C 0.77929(11) 0.4232(3) 0.47685(12) 0.0208(7) Uani 1.000000 . .
C24 C 0.79498(12) 0.4367(3) 0.52651(12) 0.0223(8) Uani 1.000000 . .
H24 H 0.80347(12) 0.5133(3) 0.53637(12) 0.0268(9) Uiso 1.000000 R .
C25 C 0.80020(12) 0.3522(3) 0.56483(12) 0.0243(8) Uani 1.000000 . .
C26 C 0.77178(13) 0.5353(3) 0.44675(12) 0.0267(8) Uani 1.000000 . .
H26a H 0.7802(8) 0.5209(6) 0.4148(3) 0.0400(12) Uiso 1.000000 GR .
H26b H 0.7372(2) 0.5598(12) 0.4440(7) 0.0400(12) Uiso 1.000000 GR .
H26c H 0.7932(6) 0.5961(6) 0.4624(4) 0.0400(12) Uiso 1.000000 GR .
C27 C 0.81217(14) 0.4048(3) 0.61587(12) 0.0312(9) Uani 1.000000 . .
H27a H 0.7905(6) 0.3702(16) 0.6366(3) 0.0468(13) Uiso 1.000000 GR .
H27b H 0.8467(3) 0.3890(19) 0.6289(4) 0.0468(13) Uiso 1.000000 GR .
H27c H 0.8068(9) 0.4883(4) 0.61418(17) 0.0468(13) Uiso 1.000000 GR .
C28 C 0.80365(14) 0.1651(3) 0.60203(12) 0.0278(8) Uani 1.000000 . .
C29 C 0.76270(14) 0.1148(4) 0.62141(12) 0.0309(9) Uani 1.000000 . .
C30 C 0.77407(17) 0.0494(4) 0.66467(13) 0.0391(10) Uani 1.000000 . .
H30 H 0.74789(17) 0.0157(4) 0.67846(13) 0.0469(12) Uiso 1.000000 R .
C31 C 0.82331(18) 0.0338(4) 0.68733(14) 0.0445(11) Uani 1.000000 . .
H31 H 0.82984(18) -0.0081(4) 0.71641(14) 0.0534(14) Uiso 1.000000 R .
C32 C 0.86246(16) 0.0805(4) 0.66672(13) 0.0396(11) Uani 1.000000 . .
H32 H 0.89543(16) 0.0673(4) 0.68163(13) 0.0475(13) Uiso 1.000000 R .
C33 C 0.85400(14) 0.1474(4) 0.62395(13) 0.0319(9) Uani 1.000000 . .
C34 C 0.89800(14) 0.1930(4) 0.60018(14) 0.0359(10) Uani 1.000000 . .
H34 H 0.88676(14) 0.2653(4) 0.58252(14) 0.0431(12) Uiso 1.000000 R .
C35 C 0.94519(19) 0.2234(6) 0.63646(18) 0.0719(17) Uani 1.000000 . .
H35a H 0.9362(3) 0.275(3) 0.6611(8) 0.108(3) Uiso 1.000000 GR .
H35b H 0.9595(8) 0.1525(6) 0.6515(10) 0.108(3) Uiso 1.000000 GR .
H35c H 0.9695(6) 0.261(3) 0.6195(3) 0.108(3) Uiso 1.000000 GR .
C36 C 0.90982(17) 0.1032(4) 0.56269(16) 0.0508(12) Uani 1.000000 . .
H36a H 0.9187(11) 0.0295(9) 0.5786(2) 0.0762(18) Uiso 1.000000 GR .
H36b H 0.8807(4) 0.092(2) 0.5384(6) 0.0762(18) Uiso 1.000000 GR .
H36c H 0.9375(8) 0.1309(13) 0.5474(8) 0.0762(18) Uiso 1.000000 GR .
C37 C 0.70880(14) 0.1312(4) 0.59645(13) 0.0344(9) Uani 1.000000 . .
H37 H 0.70835(14) 0.1134(4) 0.56177(13) 0.0413(11) Uiso 1.000000 R .
C38 C 0.67123(17) 0.0460(4) 0.61551(17) 0.0502(12) Uani 1.000000 . .
H38a H 0.6834(6) -0.0332(5) 0.6144(11) 0.0753(18) Uiso 1.000000 GR .
H38b H 0.6680(9) 0.0661(18) 0.6486(4) 0.0753(18) Uiso 1.000000 GR .
H38c H 0.6389(4) 0.052(2) 0.5954(7) 0.0753(18) Uiso 1.000000 GR .
C39 C 0.68891(15) 0.2555(4) 0.59947(15) 0.0422(11) Uani 1.000000 . .
H39a H 0.6899(10) 0.2772(10) 0.63310(15) 0.0633(16) Uiso 1.000000 GR .
H39b H 0.7094(6) 0.3088(5) 0.5841(9) 0.0633(16) Uiso 1.000000 GR .
H39c H 0.6547(4) 0.2592(7) 0.5831(9) 0.0633(16) Uiso 1.000000 GR .
C40 C 0.91928(11) 0.2741(3) 0.37090(12) 0.0238(8) Uani 1.000000 . .
C41 C 0.92715(12) 0.3848(4) 0.39337(13) 0.0287(8) Uani 1.000000 . .
C42 C 0.94994(13) 0.4722(4) 0.36850(14) 0.0322(9) Uani 1.000000 . .
H42 H 0.95646(13) 0.5456(4) 0.38296(14) 0.0386(11) Uiso 1.000000 R .
C43 C 0.96297(14) 0.4512(4) 0.32262(15) 0.0395(11) Uani 1.000000 . .
H43 H 0.97850(14) 0.5100(4) 0.30682(15) 0.0475(13) Uiso 1.000000 R .
C44 C 0.95300(14) 0.3443(4) 0.30065(14) 0.0370(10) Uani 1.000000 . .
H44 H 0.96073(14) 0.3323(4) 0.26940(14) 0.0444(12) Uiso 1.000000 R .
C45 C 0.93141(12) 0.2527(3) 0.32420(12) 0.0268(8) Uani 1.000000 . .
C46 C 0.92020(14) 0.1356(4) 0.29881(13) 0.0350(10) Uani 1.000000 . .
H46 H 0.91458(14) 0.0781(4) 0.32381(13) 0.0420(12) Uiso 1.000000 R .
C47 C 0.96370(16) 0.0893(4) 0.27371(16) 0.0503(12) Uani 1.000000 . .
H47a H 0.9687(8) 0.1411(15) 0.2475(7) 0.0754(19) Uiso 1.000000 GR .
H47b H 0.9940(3) 0.086(3) 0.2970(3) 0.0754(19) Uiso 1.000000 GR .
H47c H 0.9556(5) 0.0119(12) 0.2610(10) 0.0754(19) Uiso 1.000000 GR .
C48 C 0.87180(16) 0.1433(4) 0.26264(17) 0.0539(13) Uani 1.000000 . .
H48a H 0.8445(3) 0.166(3) 0.2795(3) 0.0808(19) Uiso 1.000000 GR .
H48b H 0.8757(4) 0.201(2) 0.2381(7) 0.0808(19) Uiso 1.000000 GR .
H48c H 0.8646(7) 0.0680(8) 0.2475(9) 0.0808(19) Uiso 1.000000 GR .
C49 C 0.91184(13) 0.4091(4) 0.44311(13) 0.0304(9) Uani 1.000000 . .
H49 H 0.88033(13) 0.3662(4) 0.44442(13) 0.0364(11) Uiso 1.000000 R .
C50 C 0.90122(15) 0.5388(4) 0.45107(15) 0.0379(10) Uani 1.000000 . .
H50a H 0.93241(17) 0.5818(5) 0.4556(10) 0.0569(15) Uiso 1.000000 GR .
H50b H 0.8796(8) 0.5691(7) 0.4231(4) 0.0569(15) Uiso 1.000000 GR .
H50c H 0.8850(9) 0.5473(4) 0.4795(6) 0.0569(15) Uiso 1.000000 GR .
C51 C 0.95033(16) 0.3646(4) 0.48541(15) 0.0442(11) Uani 1.000000 . .
H51a H 0.9530(8) 0.2805(5) 0.4835(6) 0.0663(16) Uiso 1.000000 GR .
H51b H 0.9826(3) 0.3995(19) 0.4836(6) 0.0663(16) Uiso 1.000000 GR .
H51c H 0.9396(6) 0.386(2) 0.51580(15) 0.0663(16) Uiso 1.000000 GR .
C52 C 0.93261(12) 0.1048(3) 0.42022(12) 0.0230(8) Uani 1.000000 . .
C53 C 0.92042(12) 0.0045(3) 0.44621(12) 0.0226(8) Uani 1.000000 . .
H53 H 0.94806(12) -0.0398(3) 0.46004(12) 0.0271(9) Uiso 1.000000 R .
C54 C 0.87397(12) -0.0391(3) 0.45460(12) 0.0234(8) Uani 1.000000 . .
C55 C 0.87414(13) -0.1552(3) 0.48138(13) 0.0292(9) Uani 1.000000 . .
H55a H 0.8437(4) -0.1624(10) 0.4955(7) 0.0438(13) Uiso 1.000000 GR .
H55b H 0.8761(9) -0.2187(3) 0.4589(2) 0.0438(13) Uiso 1.000000 GR .
H55c H 0.9027(5) -0.1581(9) 0.5068(6) 0.0438(13) Uiso 1.000000 GR .
C56 C 0.98839(12) 0.1200(4) 0.41810(13) 0.0320(9) Uani 1.000000 . .
H56a H 0.9960(2) 0.089(2) 0.3878(4) 0.0479(14) Uiso 1.000000 GR .
H56b H 0.9969(2) 0.2021(4) 0.4205(9) 0.0479(14) Uiso 1.000000 GR .
H56c H 1.00762(12) 0.0783(18) 0.4447(5) 0.0479(14) Uiso 1.000000 GR .
C57 C 0.78439(11) -0.0325(3) 0.43667(11) 0.0190(7) Uani 1.000000 . .
C58 C 0.77354(13) -0.1371(3) 0.41021(12) 0.0230(8) Uani 1.000000 . .
H58 H 0.7995(14) -0.178(3) 0.4011(14) 0.034(11) Uiso 1.000000 . .
C59 C 0.72396(13) -0.1748(4) 0.39848(13) 0.0264(8) Uani 1.000000 . .
H59 H 0.7175(10) -0.244(3) 0.3856(11) 0.005(8) Uiso 1.000000 . .
C60 C 0.68584(13) -0.1067(3) 0.41418(13) 0.0288(8) Uani 1.000000 . .
H60 H 0.65214(13) -0.1271(3) 0.40509(13) 0.0345(10) Uiso 1.000000 R .
C61 C 0.69853(12) -0.0093(3) 0.44320(12) 0.0226(8) Uani 1.000000 . .
C62 C 0.62573(12) 0.0173(3) 0.48318(13) 0.0288(8) Uani 1.000000 . .
C63 C 0.58380(13) 0.0812(4) 0.49351(15) 0.0356(10) Uani 1.000000 . .
H63 H 0.56415(13) 0.0412(4) 0.51315(15) 0.0427(12) Uiso 1.000000 R .
C64 C 0.56594(13) 0.1949(4) 0.47957(14) 0.0332(9) Uani 1.000000 . .
C65 C 0.52015(14) 0.2362(4) 0.50127(16) 0.0415(11) Uani 1.000000 . .
H65a H 0.53077(18) 0.266(2) 0.5336(4) 0.0623(16) Uiso 1.000000 GR .
H65b H 0.5033(6) 0.2976(18) 0.4813(6) 0.0623(16) Uiso 1.000000 GR .
H65c H 0.4974(5) 0.1714(7) 0.5026(10) 0.0623(16) Uiso 1.000000 GR .
C66 C 0.63048(14) -0.1065(4) 0.50245(16) 0.0395(10) Uani 1.000000 . .
H66a H 0.6147(9) -0.1598(4) 0.4779(4) 0.0593(15) Uiso 1.000000 GR .
H66b H 0.66552(15) -0.1263(9) 0.5108(9) 0.0593(15) Uiso 1.000000 GR .
H66c H 0.6142(9) -0.1124(7) 0.5310(6) 0.0593(15) Uiso 1.000000 GR .
C67 C 0.56719(12) 0.3772(4) 0.43456(13) 0.0299(9) Uani 1.000000 . .
C68 C 0.57980(12) 0.4758(4) 0.46407(13) 0.0293(9) Uani 1.000000 . .
C69 C 0.56514(13) 0.5865(4) 0.44495(15) 0.0351(10) Uani 1.000000 . .
H69 H 0.57312(13) 0.6530(4) 0.46414(15) 0.0421(11) Uiso 1.000000 R .
C70 C 0.53921(14) 0.5997(4) 0.39849(15) 0.0392(10) Uani 1.000000 . .
H70 H 0.52998(14) 0.6743(4) 0.38653(15) 0.0470(12) Uiso 1.000000 R .
C71 C 0.52700(14) 0.5017(4) 0.36979(15) 0.0396(11) Uani 1.000000 . .
H71 H 0.50952(14) 0.5113(4) 0.33842(15) 0.0475(13) Uiso 1.000000 R .
C72 C 0.54018(13) 0.3885(4) 0.38661(14) 0.0346(10) Uani 1.000000 . .
C73 C 0.60807(13) 0.4673(4) 0.51563(14) 0.0323(9) Uani 1.000000 . .
H73 H 0.61321(13) 0.3836(4) 0.52338(14) 0.0388(11) Uiso 1.000000 R .
C74 C 0.66002(14) 0.5253(4) 0.52079(15) 0.0457(12) Uani 1.000000 . .
H74a H 0.6809(4) 0.4832(16) 0.5014(9) 0.0685(17) Uiso 1.000000 GR .
H74b H 0.65646(18) 0.6054(9) 0.5098(10) 0.0685(17) Uiso 1.000000 GR .
H74c H 0.6753(5) 0.524(2) 0.5544(2) 0.0685(17) Uiso 1.000000 GR .
C75 C 0.57841(15) 0.5204(5) 0.55360(15) 0.0511(13) Uani 1.000000 . .
H75a H 0.5762(10) 0.6042(6) 0.5493(7) 0.0767(19) Uiso 1.000000 GR .
H75b H 0.5451(4) 0.487(2) 0.5495(7) 0.0767(19) Uiso 1.000000 GR .
H75c H 0.5954(6) 0.503(2) 0.58581(15) 0.0767(19) Uiso 1.000000 GR .
C76 C 0.52583(15) 0.2809(4) 0.35508(15) 0.0437(11) Uani 1.000000 . .
H76 H 0.55283(15) 0.2229(4) 0.36320(15) 0.0525(13) Uiso 1.000000 R .
C77 C 0.47708(17) 0.2249(5) 0.3673(2) 0.0653(15) Uani 1.000000 . .
H77a H 0.4817(5) 0.203(3) 0.4011(4) 0.098(2) Uiso 1.000000 GR .
H77b H 0.4500(3) 0.2807(12) 0.3610(13) 0.098(2) Uiso 1.000000 GR .
H77c H 0.4691(8) 0.1564(19) 0.3474(10) 0.098(2) Uiso 1.000000 GR .
C78 C 0.52117(17) 0.3045(5) 0.30034(16) 0.0601(14) Uani 1.000000 . .
H78a H 0.4925(8) 0.354(3) 0.2903(3) 0.090(2) Uiso 1.000000 GR .
H78b H 0.5512(6) 0.343(3) 0.2934(2) 0.090(2) Uiso 1.000000 GR .
H78c H 0.5168(13) 0.2313(5) 0.28289(18) 0.090(2) Uiso 1.000000 GR .
C79 C 0.88880(16) -0.2849(5) 0.60931(16) 0.0538(13) Uani 1.000000 . .
H79a H 0.90497(16) -0.2102(5) 0.60485(16) 0.0646(16) Uiso 1.000000 R .
H79b H 0.88635(16) -0.2939(5) 0.64370(16) 0.0646(16) Uiso 1.000000 R .
C80 C 0.91963(18) -0.3841(5) 0.5928(2) 0.0714(16) Uani 1.000000 . .
H80a H 0.9015(7) -0.4568(7) 0.5936(14) 0.107(2) Uiso 1.000000 GR .
H80b H 0.9258(12) -0.3692(17) 0.5601(5) 0.107(2) Uiso 1.000000 GR .
H80c H 0.9512(6) -0.389(2) 0.6142(9) 0.107(2) Uiso 1.000000 GR .
C81 C 0.81034(17) -0.1864(4) 0.58929(16) 0.0467(12) Uani 1.000000 . .
H81a H 0.80710(17) -0.1805(4) 0.62362(16) 0.0561(14) Uiso 1.000000 R .
H81b H 0.82678(17) -0.1157(4) 0.57995(16) 0.0561(14) Uiso 1.000000 R .
C82 C 0.75958(16) -0.1983(5) 0.55951(18) 0.0553(13) Uani 1.000000 . .
H82a H 0.76320(17) -0.209(3) 0.5258(2) 0.083(2) Uiso 1.000000 GR .
H82b H 0.7426(5) -0.2654(17) 0.5705(8) 0.083(2) Uiso 1.000000 GR .
H82c H 0.7402(5) -0.1287(13) 0.5630(10) 0.083(2) Uiso 1.000000 GR .
O2 O 0.5846(2) 0.0863(5) 0.2435(2) 0.0433(14) Uiso 0.600000 . 1
C83 C 0.5987(3) 0.1145(9) 0.1971(3) 0.0397(17) Uiso 0.600000 . 1
H83a H 0.6351(3) 0.1114(9) 0.1989(3) 0.048(2) Uiso 0.600000 R 1
H83b H 0.5839(3) 0.0586(9) 0.1727(3) 0.048(2) Uiso 0.600000 R 1
C84 C 0.6034(3) -0.0250(8) 0.2617(3) 0.0465(19) Uiso 0.600000 . 1
H84a H 0.5943(3) -0.0857(8) 0.2374(3) 0.056(2) Uiso 0.600000 R 1
H84b H 0.6399(3) -0.0225(8) 0.2695(3) 0.056(2) Uiso 0.600000 R 1
C85 C 0.5799(3) -0.0519(8) 0.3082(3) 0.0468(19) Uiso 0.600000 . 1
H85a H 0.5901(16) 0.007(3) 0.3324(8) 0.070(3) Uiso 0.600000 GR 1
H85b H 0.5438(3) -0.052(5) 0.3003(5) 0.070(3) Uiso 0.600000 GR 1
H85c H 0.5911(16) -0.128(2) 0.3207(11) 0.070(3) Uiso 0.600000 GR 1
C86 C 0.5793(3) 0.2400(10) 0.1834(3) 0.060(3) Uiso 0.600000 . 1
H86a H 0.5431(4) 0.2410(17) 0.180(2) 0.090(4) Uiso 0.600000 GR 1
H86b H 0.593(2) 0.2940(13) 0.2086(12) 0.090(4) Uiso 0.600000 GR 1
H86c H 0.590(2) 0.263(3) 0.1531(13) 0.090(4) Uiso 0.600000 GR 1
C1A C 0.6010(5) 0.0684(13) 0.2132(6) 0.057(4) Uiso 0.400000 . 2
H1Aa H 0.6374(5) 0.0656(13) 0.2221(6) 0.069(4) Uiso 0.400000 R 2
H1Ab H 0.5909(5) 0.0039(13) 0.1909(6) 0.069(4) Uiso 0.400000 R 2
C1B C 0.5933(5) -0.0403(12) 0.2843(5) 0.055(3) Uiso 0.400000 . 2
H1Ba H 0.5885(5) -0.1108(12) 0.2644(5) 0.066(4) Uiso 0.400000 R 2
H1Bb H 0.6290(5) -0.0326(12) 0.2965(5) 0.066(4) Uiso 0.400000 R 2
O2B O 0.5772(4) 0.0552(10) 0.2568(4) 0.063(3) Uiso 0.400000 . 2
C1C C 0.5632(7) -0.0511(17) 0.3278(7) 0.097(6) Uiso 0.400000 . 2
H1Ca H 0.567(4) 0.020(5) 0.347(3) 0.145(9) Uiso 0.400000 GR 2
H1Cb H 0.5282(10) -0.064(12) 0.3157(7) 0.145(9) Uiso 0.400000 GR 2
H1Cc H 0.576(3) -0.116(7) 0.348(3) 0.145(9) Uiso 0.400000 GR 2
C1D C 0.5855(5) 0.1863(16) 0.1878(5) 0.052(4) Uiso 0.400000 . 2
H1Da H 0.5494(5) 0.193(4) 0.182(3) 0.079(5) Uiso 0.400000 GR 2
H1Db H 0.600(3) 0.2501(16) 0.2080(16) 0.079(5) Uiso 0.400000 GR 2
H1Dc H 0.598(3) 0.189(4) 0.1570(16) 0.079(5) Uiso 0.400000 GR 2


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
Cu0 N4 2.048(3) . ?
Cu0 N5 1.942(3) . ?
Cu0 N8 1.965(3) . ?
Cu1 N1 1.963(3) . ?
Cu1 N2 1.922(3) . ?
Cu1 C58 2.138(3) . ?
Cu1 C59 2.215(4) . ?
O1 C79 1.429(5) . ?
O1 C81 1.423(5) . ?
N1 C1 1.433(5) . ?
N1 C13 1.323(4) . ?
C1 C2 1.405(5) . ?
C1 C6 1.421(5) . ?
Cu2 N9 1.917(3) . ?
Cu2 N10 1.971(3) . ?
Cu2 C20 2.212(3) . ?
Cu2 C21 2.123(4) . ?
N2 C15 1.349(4) . ?
N2 C18 1.407(4) . ?
C2 C3 1.384(5) . ?
C2 C10 1.539(5) . ?
N3 Cu5 1.968(2) . ?
N3 C18 1.360(4) . ?
N3 C22 1.364(4) . ?
C3 C4 1.374(5) . ?
N4 C22 1.377(4) . ?
N4 C23 1.354(4) . ?
C4 C5 1.385(5) . ?
Cu5 N6 1.931(3) . ?
Cu5 N7 2.053(3) . ?
N5 C25 1.323(4) . ?
N5 C28 1.446(4) . ?
C5 C6 1.385(5) . ?
N6 C40 1.448(4) . ?
N6 C52 1.328(4) . ?
C6 C7 1.525(5) . ?
N7 C54 1.351(4) . ?
N7 C57 1.370(4) . ?
C7 C8 1.521(5) . ?
C7 C9 1.535(5) . ?
N8 C57 1.380(4) . ?
N8 C61 1.368(4) . ?
N9 C61 1.419(4) . ?
N9 C62 1.354(4) . ?
N10 C64 1.318(5) . ?
N10 C67 1.435(5) . ?
C10 C11 1.538(5) . ?
C10 C12 1.520(5) . ?
C13 C14 1.404(5) . ?
C13 C17 1.520(5) . ?
C14 C15 1.398(5) . ?
C15 C16 1.514(5) . ?
C18 C19 1.396(4) . ?
C19 C20 1.390(5) . ?
C20 C21 1.399(5) . ?
C21 C22 1.419(4) . ?
C23 C24 1.386(4) . ?
C23 C26 1.519(5) . ?
C24 C25 1.423(5) . ?
C25 C27 1.524(5) . ?
C28 C29 1.413(5) . ?
C28 C33 1.409(5) . ?
C29 C30 1.404(5) . ?
C29 C37 1.517(5) . ?
C30 C31 1.385(6) . ?
C31 C32 1.374(6) . ?
C32 C33 1.397(5) . ?
C33 C34 1.525(5) . ?
C34 C35 1.533(6) . ?
C34 C36 1.523(5) . ?
C37 C38 1.545(5) . ?
C37 C39 1.516(6) . ?
C40 C41 1.405(5) . ?
C40 C45 1.402(5) . ?
C41 C42 1.400(5) . ?
C41 C49 1.521(5) . ?
C42 C43 1.388(6) . ?
C43 C44 1.367(6) . ?
C44 C45 1.399(5) . ?
C45 C46 1.513(5) . ?
C46 C47 1.537(5) . ?
C46 C48 1.519(6) . ?
C49 C50 1.524(5) . ?
C49 C51 1.527(5) . ?
C52 C53 1.411(5) . ?
C52 C56 1.515(4) . ?
C53 C54 1.391(4) . ?
C54 C55 1.513(5) . ?
C57 C58 1.403(5) . ?
C58 C59 1.388(5) . ?
C59 C60 1.402(5) . ?
C60 C61 1.380(5) . ?
C62 C63 1.402(5) . ?
C62 C66 1.503(5) . ?
C63 C64 1.412(5) . ?
C64 C65 1.519(5) . ?
C67 C68 1.398(5) . ?
C67 C72 1.420(5) . ?
C68 C69 1.398(5) . ?
C68 C73 1.517(5) . ?
C69 C70 1.377(5) . ?
C70 C71 1.378(6) . ?
C71 C72 1.396(6) . ?
C72 C76 1.518(6) . ?
C73 C74 1.528(5) . ?
C73 C75 1.534(5) . ?
C76 C77 1.536(6) . ?
C76 C78 1.527(6) . ?
C79 C80 1.508(7) . ?
C81 C82 1.488(6) . ?
O2 C83 1.429(9) . ?
O2 C84 1.425(10) . ?
C83 C86 1.545(13) . ?
C84 C85 1.546(10) . ?
C1A O2B 1.453(17) . ?
C1A C1D 1.54(2) . ?
C1B O2B 1.359(16) . ?
C1B C1C 1.55(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu0 N4 96.46(12) . . ?
N8 Cu0 N4 112.67(11) . . ?
N8 Cu0 N5 150.56(12) . . ?
N2 Cu1 N1 99.94(12) . . ?
C58 Cu1 N1 118.28(13) . . ?
C58 Cu1 N2 136.64(13) . . ?
C59 Cu1 N1 111.04(14) . . ?
C59 Cu1 N2 143.77(13) . . ?
C59 Cu1 C58 37.13(13) . . ?
C81 O1 C79 112.7(3) . . ?
C1 N1 Cu1 116.4(2) . . ?
C13 N1 Cu1 120.8(3) . . ?
C13 N1 C1 122.0(3) . . ?
C2 C1 N1 120.1(3) . . ?
C6 C1 N1 119.0(3) . . ?
C6 C1 C2 120.6(3) . . ?
N10 Cu2 N9 101.25(12) . . ?
C20 Cu2 N9 142.98(13) . . ?
C20 Cu2 N10 108.46(13) . . ?
C21 Cu2 N9 139.45(12) . . ?
C21 Cu2 N10 115.50(13) . . ?
C21 Cu2 C20 37.58(13) . . ?
C15 N2 Cu1 120.7(2) . . ?
C18 N2 Cu1 117.8(2) . . ?
C18 N2 C15 119.4(3) . . ?
C3 C2 C1 118.5(3) . . ?
C10 C2 C1 122.0(3) . . ?
C10 C2 C3 119.6(3) . . ?
C18 N3 Cu5 126.9(2) . . ?
C22 N3 Cu5 114.3(2) . . ?
C22 N3 C18 118.7(3) . . ?
C4 C3 C2 121.6(3) . . ?
C22 N4 Cu0 108.3(2) . . ?
C23 N4 Cu0 121.4(2) . . ?
C23 N4 C22 121.9(3) . . ?
C5 C4 C3 120.0(4) . . ?
N6 Cu5 N3 152.32(11) . . ?
N7 Cu5 N3 111.30(10) . . ?
N7 Cu5 N6 96.34(11) . . ?
C25 N5 Cu0 123.2(2) . . ?
C28 N5 Cu0 120.1(2) . . ?
C28 N5 C25 116.7(3) . . ?
C6 C5 C4 121.1(3) . . ?
C40 N6 Cu5 120.3(2) . . ?
C52 N6 Cu5 123.5(2) . . ?
C52 N6 C40 116.1(3) . . ?
C5 C6 C1 118.2(3) . . ?
C7 C6 C1 119.4(3) . . ?
C7 C6 C5 122.3(3) . . ?
C54 N7 Cu5 121.7(2) . . ?
C57 N7 Cu5 110.3(2) . . ?
C57 N7 C54 121.9(3) . . ?
C8 C7 C6 111.3(3) . . ?
C9 C7 C6 113.3(3) . . ?
C9 C7 C8 109.1(3) . . ?
C57 N8 Cu0 113.8(2) . . ?
C61 N8 Cu0 128.6(2) . . ?
C61 N8 C57 117.6(3) . . ?
C61 N9 Cu2 117.1(2) . . ?
C62 N9 Cu2 120.0(2) . . ?
C62 N9 C61 120.1(3) . . ?
C64 N10 Cu2 119.5(3) . . ?
C67 N10 Cu2 117.2(2) . . ?
C67 N10 C64 123.1(3) . . ?
C11 C10 C2 110.9(3) . . ?
C12 C10 C2 111.8(3) . . ?
C12 C10 C11 109.5(3) . . ?
C14 C13 N1 123.6(3) . . ?
C17 C13 N1 120.7(3) . . ?
C17 C13 C14 115.7(3) . . ?
C15 C14 C13 130.8(3) . . ?
C14 C15 N2 124.0(3) . . ?
C16 C15 N2 119.5(3) . . ?
C16 C15 C14 116.4(3) . . ?
N3 C18 N2 117.0(3) . . ?
C19 C18 N2 120.8(3) . . ?
C19 C18 N3 122.0(3) . . ?
C20 C19 C18 119.4(3) . . ?
C19 C20 Cu2 102.0(2) . . ?
C21 C20 Cu2 67.7(2) . . ?
C21 C20 C19 119.4(3) . . ?
C20 C21 Cu2 74.7(2) . . ?
C22 C21 Cu2 98.2(2) . . ?
C22 C21 C20 118.3(3) . . ?
N4 C22 N3 115.9(3) . . ?
C21 C22 N3 121.6(3) . . ?
C21 C22 N4 122.3(3) . . ?
C24 C23 N4 122.7(3) . . ?
C26 C23 N4 120.7(3) . . ?
C26 C23 C24 116.6(3) . . ?
C25 C24 C23 130.3(3) . . ?
C24 C25 N5 125.0(3) . . ?
C27 C25 N5 120.7(3) . . ?
C27 C25 C24 114.2(3) . . ?
C29 C28 N5 119.3(3) . . ?
C33 C28 N5 118.9(3) . . ?
C33 C28 C29 121.8(3) . . ?
C30 C29 C28 117.1(4) . . ?
C37 C29 C28 121.2(3) . . ?
C37 C29 C30 121.6(3) . . ?
C31 C30 C29 121.7(4) . . ?
C32 C31 C30 119.8(4) . . ?
C33 C32 C31 121.7(4) . . ?
C32 C33 C28 117.8(4) . . ?
C34 C33 C28 121.2(3) . . ?
C34 C33 C32 120.9(3) . . ?
C35 C34 C33 114.2(3) . . ?
C36 C34 C33 108.6(3) . . ?
C36 C34 C35 111.2(4) . . ?
C38 C37 C29 113.1(3) . . ?
C39 C37 C29 114.1(3) . . ?
C39 C37 C38 108.2(3) . . ?
C41 C40 N6 118.5(3) . . ?
C45 C40 N6 119.9(3) . . ?
C45 C40 C41 121.6(3) . . ?
C42 C41 C40 117.7(3) . . ?
C49 C41 C40 121.4(3) . . ?
C49 C41 C42 120.9(4) . . ?
C43 C42 C41 121.1(4) . . ?
C44 C43 C42 120.1(4) . . ?
C45 C44 C43 121.4(4) . . ?
C44 C45 C40 118.0(4) . . ?
C46 C45 C40 121.6(3) . . ?
C46 C45 C44 120.3(3) . . ?
C47 C46 C45 113.5(3) . . ?
C48 C46 C45 110.3(3) . . ?
C48 C46 C47 110.6(3) . . ?
C50 C49 C41 112.8(3) . . ?
C51 C49 C41 113.1(3) . . ?
C51 C49 C50 109.2(3) . . ?
C53 C52 N6 124.7(3) . . ?
C56 C52 N6 120.6(3) . . ?
C56 C52 C53 114.7(3) . . ?
C54 C53 C52 130.8(3) . . ?
C53 C54 N7 122.2(3) . . ?
C55 C54 N7 120.7(3) . . ?
C55 C54 C53 117.1(3) . . ?
N8 C57 N7 115.3(3) . . ?
C58 C57 N7 123.3(3) . . ?
C58 C57 N8 121.2(3) . . ?
C57 C58 Cu1 98.5(2) . . ?
C59 C58 Cu1 74.5(2) . . ?
C59 C58 C57 120.0(3) . . ?
C58 C59 Cu1 68.4(2) . . ?
C60 C59 Cu1 101.4(3) . . ?
C60 C59 C58 118.3(4) . . ?
C61 C60 C59 119.7(3) . . ?
N9 C61 N8 115.1(3) . . ?
C60 C61 N8 122.7(3) . . ?
C60 C61 N9 121.9(3) . . ?
C63 C62 N9 122.9(4) . . ?
C66 C62 N9 121.0(3) . . ?
C66 C62 C63 116.1(3) . . ?
C64 C63 C62 131.8(3) . . ?
C63 C64 N10 123.6(3) . . ?
C65 C64 N10 120.6(4) . . ?
C65 C64 C63 115.8(3) . . ?
C68 C67 N10 120.7(3) . . ?
C72 C67 N10 117.5(3) . . ?
C72 C67 C68 121.3(4) . . ?
C69 C68 C67 118.0(4) . . ?
C73 C68 C67 122.9(4) . . ?
C73 C68 C69 119.1(4) . . ?
C70 C69 C68 121.8(4) . . ?
C71 C70 C69 119.6(4) . . ?
C72 C71 C70 121.7(4) . . ?
C71 C72 C67 117.6(4) . . ?
C76 C72 C67 121.0(4) . . ?
C76 C72 C71 121.4(4) . . ?
C74 C73 C68 112.4(3) . . ?
C75 C73 C68 112.6(3) . . ?
C75 C73 C74 109.0(3) . . ?
C77 C76 C72 110.9(3) . . ?
C78 C76 C72 114.0(4) . . ?
C78 C76 C77 110.2(4) . . ?
C80 C79 O1 109.0(4) . . ?
C82 C81 O1 108.6(4) . . ?
C84 O2 C83 113.0(7) . . ?
C86 C83 O2 107.7(7) . . ?
C85 C84 O2 107.7(6) . . ?
C1D C1A O2B 110.3(12) . . ?
C1C C1B O2B 110.0(12) . . ?
C1B O2B C1A 114.0(11) . . ?

_olex2_submission_original_sample_id AP001
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
