# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1437709'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_Alert_2_A           
;
PROBLEM: The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
the range 0.90 <> 1.10

RESPONSE: Some of the solvent was disordered and removed
using SQUEEZE. The total amount of solvent believed to be
in the crystal is included in the formula. Mu(calc) and Mu(CIF)
differ for the same reason.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H53 Cu N6, 1.95(C H Cl3)'
_chemical_formula_sum            'C56.95 H54.95 Cl5.85 Cu N6'
_chemical_formula_weight         1094.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c  '

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

_cell_length_a                   14.7796(8)
_cell_length_b                   31.6279(17)
_cell_length_c                   11.1541(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.878(3)
_cell_angle_gamma                90
_cell_volume                     5211.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      65.94

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2268
_exptl_absorpt_coefficient_mu    3.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5940
_exptl_absorpt_correction_T_max  0.8662
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43548
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         66.55
_reflns_number_total             8298
_reflns_number_gt                6186
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1151P)²+33.6771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8298
_refine_ls_number_parameters     611
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.2624
_refine_ls_wR_factor_gt          0.2453
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47731(6) 0.53706(2) 0.33740(7) 0.0232(3) Uani 1 1 d . . .
N1 N 0.5577(3) 0.55470(15) 0.2164(4) 0.0246(11) Uani 1 1 d . . .
N2 N 0.4849(3) 0.48004(14) 0.2855(4) 0.0220(10) Uani 1 1 d . . .
N3 N 0.3801(3) 0.53013(14) 0.4431(4) 0.0219(10) Uani 1 1 d . . .
N4 N 0.4942(3) 0.59372(15) 0.3909(4) 0.0281(11) Uani 1 1 d . . .
N5 N 0.7053(5) 0.63640(18) 0.1261(5) 0.0488(16) Uani 1 1 d . . .
N6 N 0.7429(4) 0.55696(18) 0.0200(5) 0.0383(13) Uani 1 1 d . . .
C1 C 0.5889(4) 0.59487(18) 0.2302(5) 0.0285(14) Uani 1 1 d . . .
C2 C 0.6608(4) 0.60062(19) 0.1535(5) 0.0307(14) Uani 1 1 d . . .
C3 C 0.6770(4) 0.56149(18) 0.0976(5) 0.0244(13) Uani 1 1 d . . .
C4 C 0.6117(4) 0.53197(18) 0.1421(5) 0.0227(12) Uani 1 1 d . . .
C5 C 0.5953(4) 0.48883(17) 0.1225(5) 0.0225(13) Uani 1 1 d . . .
C6 C 0.5269(4) 0.46618(17) 0.1854(5) 0.0214(12) Uani 1 1 d . . .
C7 C 0.4890(4) 0.42711(18) 0.1470(5) 0.0234(13) Uani 1 1 d . . .
H7 H 0.5078 0.4107 0.0810 0.028 Uiso 1 1 calc R . .
C8 C 0.4206(4) 0.41731(18) 0.2215(5) 0.0263(13) Uani 1 1 d . . .
H8 H 0.3827 0.3931 0.2169 0.032 Uiso 1 1 calc R . .
C9 C 0.4171(4) 0.45041(17) 0.3075(5) 0.0234(13) Uani 1 1 d . . .
C10 C 0.3540(4) 0.45456(17) 0.3993(5) 0.0237(13) Uani 1 1 d . . .
C11 C 0.3432(4) 0.49174(18) 0.4701(5) 0.0255(13) Uani 1 1 d . . .
C12 C 0.2960(4) 0.49488(18) 0.5770(5) 0.0262(13) Uani 1 1 d . . .
H12 H 0.2658 0.4726 0.6164 0.031 Uiso 1 1 calc R . .
C13 C 0.3017(4) 0.53599(19) 0.6141(5) 0.0275(13) Uani 1 1 d . . .
H13 H 0.2749 0.5477 0.6829 0.033 Uiso 1 1 calc R . .
C14 C 0.3545(4) 0.55789(18) 0.5316(5) 0.0239(13) Uani 1 1 d . . .
C15 C 0.3795(4) 0.60153(18) 0.5368(5) 0.0270(13) Uani 1 1 d . . .
C16 C 0.4441(4) 0.61875(18) 0.4644(5) 0.0267(13) Uani 1 1 d . . .
C17 C 0.4671(5) 0.6622(2) 0.4378(6) 0.0367(16) Uani 1 1 d . . .
H17 H 0.4436 0.6867 0.4753 0.044 Uiso 1 1 calc R . .
C18 C 0.5290(5) 0.66181(19) 0.3487(6) 0.0382(17) Uani 1 1 d . . .
H18 H 0.5572 0.6857 0.3141 0.046 Uiso 1 1 calc R . .
C19 C 0.5429(5) 0.61826(19) 0.3180(6) 0.0316(14) Uani 1 1 d . . .
C20 C 0.6490(4) 0.46572(17) 0.0348(5) 0.0229(12) Uani 1 1 d . . .
C21 C 0.6648(4) 0.48254(19) -0.0769(5) 0.0274(13) Uani 1 1 d . . .
H21 H 0.6371 0.5086 -0.0987 0.033 Uiso 1 1 calc R . .
C22 C 0.7189(4) 0.46303(19) -0.1574(5) 0.0279(14) Uani 1 1 d . . .
H22 H 0.7270 0.4757 -0.2335 0.034 Uiso 1 1 calc R . .
C23 C 0.7626(4) 0.42477(18) -0.1302(5) 0.0267(13) Uani 1 1 d . . .
C24 C 0.7432(4) 0.40657(19) -0.0201(5) 0.0265(13) Uani 1 1 d . . .
H24 H 0.7685 0.3798 -0.0001 0.032 Uiso 1 1 calc R . .
C25 C 0.6885(4) 0.42633(18) 0.0609(5) 0.0276(13) Uani 1 1 d . . .
H25 H 0.6774 0.4130 0.1354 0.033 Uiso 1 1 calc R . .
C26 C 0.8236(4) 0.4026(2) -0.2174(5) 0.0323(15) Uani 1 1 d . . .
C27 C 0.8483(5) 0.4315(2) -0.3223(5) 0.0373(16) Uani 1 1 d . . .
H27A H 0.7928 0.4409 -0.3648 0.056 Uiso 1 1 calc R . .
H27B H 0.8860 0.4158 -0.3776 0.056 Uiso 1 1 calc R . .
H27C H 0.8818 0.4561 -0.2912 0.056 Uiso 1 1 calc R . .
C28 C 0.7738(5) 0.3641(2) -0.2688(6) 0.0430(17) Uani 1 1 d . . .
H28A H 0.7628 0.3439 -0.2043 0.064 Uiso 1 1 calc R . .
H28B H 0.8106 0.3507 -0.3295 0.064 Uiso 1 1 calc R . .
H28C H 0.7158 0.3731 -0.3058 0.064 Uiso 1 1 calc R . .
C29 C 0.9118(5) 0.3890(3) -0.1530(6) 0.0451(18) Uani 1 1 d . . .
H29A H 0.9442 0.4140 -0.1227 0.068 Uiso 1 1 calc R . .
H29B H 0.9497 0.3738 -0.2092 0.068 Uiso 1 1 calc R . .
H29C H 0.8980 0.3704 -0.0857 0.068 Uiso 1 1 calc R . .
C30 C 0.2925(4) 0.41904(18) 0.4240(5) 0.0240(13) Uani 1 1 d . . .
C31 C 0.3241(4) 0.37754(19) 0.4383(6) 0.0301(14) Uani 1 1 d . . .
H31 H 0.3865 0.3716 0.4292 0.036 Uiso 1 1 calc R . .
C32 C 0.2659(5) 0.34531(19) 0.4655(6) 0.0336(15) Uani 1 1 d . . .
H32 H 0.2893 0.3175 0.4746 0.040 Uiso 1 1 calc R . .
C33 C 0.1727(4) 0.3520(2) 0.4803(5) 0.0317(14) Uani 1 1 d . . .
C34 C 0.1415(4) 0.3932(2) 0.4621(5) 0.0302(14) Uani 1 1 d . . .
H34 H 0.0788 0.3990 0.4687 0.036 Uiso 1 1 calc R . .
C35 C 0.1994(4) 0.4257(2) 0.4349(5) 0.0290(14) Uani 1 1 d . . .
H35 H 0.1756 0.4533 0.4231 0.035 Uiso 1 1 calc R . .
C36 C 0.1116(5) 0.3154(2) 0.5139(6) 0.0427(17) Uani 1 1 d . . .
C37 C 0.1119(6) 0.2818(2) 0.4160(8) 0.058(2) Uani 1 1 d . . .
H37A H 0.0757 0.2916 0.3462 0.086 Uiso 1 1 calc R . .
H37B H 0.0858 0.2556 0.4464 0.086 Uiso 1 1 calc R . .
H37C H 0.1742 0.2766 0.3925 0.086 Uiso 1 1 calc R . .
C38 C 0.0117(6) 0.3303(3) 0.5249(9) 0.067(3) Uani 1 1 d . . .
H38A H 0.0094 0.3538 0.5818 0.100 Uiso 1 1 calc R . .
H38B H -0.0250 0.3068 0.5537 0.100 Uiso 1 1 calc R . .
H38C H -0.0122 0.3395 0.4463 0.100 Uiso 1 1 calc R . .
C39 C 0.1455(8) 0.2956(3) 0.6314(8) 0.083(3) Uani 1 1 d . . .
H39A H 0.2074 0.2853 0.6227 0.124 Uiso 1 1 calc R . .
H39B H 0.1060 0.2720 0.6519 0.124 Uiso 1 1 calc R . .
H39C H 0.1448 0.3169 0.6954 0.124 Uiso 1 1 calc R . .
C40 C 0.3327(4) 0.63024(18) 0.6201(5) 0.0277(14) Uani 1 1 d . . .
C41 C 0.2381(4) 0.63141(19) 0.6251(6) 0.0319(15) Uani 1 1 d . . .
H41 H 0.2026 0.6118 0.5793 0.038 Uiso 1 1 calc R . .
C42 C 0.1959(5) 0.6611(2) 0.6966(6) 0.0350(15) Uani 1 1 d . . .
H42 H 0.1317 0.6610 0.6991 0.042 Uiso 1 1 calc R . .
C43 C 0.2442(4) 0.69068(18) 0.7645(5) 0.0288(14) Uani 1 1 d . . .
C44 C 0.3382(4) 0.68844(19) 0.7599(6) 0.0324(15) Uani 1 1 d . . .
H44 H 0.3735 0.7079 0.8063 0.039 Uiso 1 1 calc R . .
C45 C 0.3821(5) 0.65931(19) 0.6914(5) 0.0324(15) Uani 1 1 d . . .
H45 H 0.4463 0.6588 0.6921 0.039 Uiso 1 1 calc R . .
C46 C 0.1939(5) 0.72510(19) 0.8329(5) 0.0335(15) Uani 1 1 d . . .
C47 C 0.1299(6) 0.7048(2) 0.9194(7) 0.053(2) Uani 1 1 d . . .
H47A H 0.1649 0.6886 0.9798 0.080 Uiso 1 1 calc R . .
H47B H 0.0883 0.6858 0.8752 0.080 Uiso 1 1 calc R . .
H47C H 0.0952 0.7268 0.9592 0.080 Uiso 1 1 calc R . .
C48 C 0.1393(5) 0.7516(2) 0.7411(7) 0.0436(18) Uani 1 1 d . . .
H48A H 0.1098 0.7750 0.7823 0.065 Uiso 1 1 calc R . .
H48B H 0.0932 0.7339 0.7010 0.065 Uiso 1 1 calc R . .
H48C H 0.1800 0.7630 0.6815 0.065 Uiso 1 1 calc R . .
C49 C 0.2583(5) 0.7541(2) 0.9038(7) 0.0462(18) Uani 1 1 d . . .
H49A H 0.2233 0.7754 0.9461 0.069 Uiso 1 1 calc R . .
H49B H 0.2990 0.7681 0.8488 0.069 Uiso 1 1 calc R . .
H49C H 0.2940 0.7373 0.9622 0.069 Uiso 1 1 calc R . .
C50 C 0.7691(5) 0.6321(2) 0.0459(7) 0.0463(18) Uani 1 1 d . A .
C51 C 0.7880(5) 0.5922(2) -0.0068(6) 0.0422(17) Uani 1 1 d . A .
C52 C 0.8582(5) 0.5882(3) -0.1007(8) 0.057(2) Uani 1 1 d D . .
H51A H 0.8346 0.5706 -0.1681 0.068 Uiso 0.404(15) 1 calc PR A 1
H51B H 0.9133 0.5745 -0.0660 0.068 Uiso 0.404(15) 1 calc PR A 1
H51C H 0.8977 0.5640 -0.0783 0.068 Uiso 0.596(15) 1 calc PR A 2
H51D H 0.8265 0.5808 -0.1774 0.068 Uiso 0.596(15) 1 calc PR A 2
C53A C 0.8810(17) 0.6318(5) -0.146(2) 0.043(4) Uani 0.404(15) 1 d PD A 1
H53A H 0.8293 0.6417 -0.1968 0.051 Uiso 0.404(15) 1 calc PR A 1
H53B H 0.9336 0.6290 -0.1978 0.051 Uiso 0.404(15) 1 calc PR A 1
C54A C 0.9030(13) 0.6663(8) -0.054(2) 0.061(4) Uani 0.404(15) 1 d PD A 1
H54A H 0.9528 0.6575 0.0022 0.074 Uiso 0.404(15) 1 calc PR A 1
H54B H 0.9202 0.6929 -0.0938 0.074 Uiso 0.404(15) 1 calc PR A 1
C53B C 0.9184(9) 0.6254(4) -0.1242(16) 0.043(4) Uani 0.596(15) 1 d PD A 2
H53C H 0.9407 0.6239 -0.2068 0.051 Uiso 0.596(15) 1 calc PR A 2
H53D H 0.9712 0.6252 -0.0673 0.051 Uiso 0.596(15) 1 calc PR A 2
C54B C 0.8636(11) 0.6656(5) -0.1083(14) 0.061(4) Uani 0.596(15) 1 d PD A 2
H54C H 0.9043 0.6900 -0.1195 0.074 Uiso 0.596(15) 1 calc PR A 2
H54D H 0.8164 0.6667 -0.1734 0.074 Uiso 0.596(15) 1 calc PR A 2
C55 C 0.8179(7) 0.6713(3) 0.0090(8) 0.071(3) Uani 1 1 d D . .
H55A H 0.7760 0.6880 -0.0432 0.085 Uiso 0.404(15) 1 calc PR A 1
H55B H 0.8309 0.6883 0.0821 0.085 Uiso 0.404(15) 1 calc PR A 1
H55C H 0.8639 0.6788 0.0720 0.085 Uiso 0.596(15) 1 calc PR A 2
H55D H 0.7742 0.6950 0.0017 0.085 Uiso 0.596(15) 1 calc PR A 2
C58 C 0.5511(10) 0.7006(4) 0.0430(11) 0.108(4) Uani 1 1 d . B 2
H58 H 0.6012 0.6855 0.0878 0.130 Uiso 1 1 calc R B 2
Cl1 Cl 0.4501(3) 0.66860(13) 0.0477(3) 0.1235(13) Uani 1 1 d . B 2
Cl2 Cl 0.5818(4) 0.7073(2) -0.1031(4) 0.180(2) Uani 1 1 d . B 2
Cl3 Cl 0.5327(6) 0.74854(13) 0.1123(5) 0.218(3) Uani 1 1 d . B 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 N2 1.898(5) . ?
Cu1 N3 1.900(5) . ?
Cu1 N4 1.903(5) . ?
Cu1 N1 1.911(5) . ?
N1 C1 1.358(7) . ?
N1 C4 1.372(7) . ?
N2 C6 1.368(7) . ?
N2 C9 1.399(7) . ?
N3 C11 1.369(7) . ?
N3 C14 1.383(7) . ?
N4 C19 1.349(8) . ?
N4 C16 1.373(7) . ?
N5 C50 1.327(10) . ?
N5 C2 1.349(8) . ?
N6 C3 1.332(8) . ?
N6 C51 1.337(9) . ?
C1 C2 1.399(9) . ?
C1 C19 1.419(9) . ?
C2 C3 1.410(8) . ?
C3 C4 1.442(8) . ?
C4 C5 1.402(8) . ?
C5 C6 1.440(8) . ?
C5 C20 1.474(8) . ?
C6 C7 1.418(8) . ?
C7 C8 1.366(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.414(8) . ?
C10 C11 1.428(8) . ?
C10 C30 1.476(8) . ?
C11 C12 1.405(8) . ?
C12 C13 1.366(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.429(8) . ?
C15 C16 1.383(9) . ?
C15 C40 1.486(8) . ?
C16 C17 1.450(9) . ?
C17 C18 1.372(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.436(9) . ?
C18 H18 0.9500 . ?
C20 C21 1.382(8) . ?
C20 C25 1.402(8) . ?
C21 C22 1.368(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(8) . ?
C23 C26 1.520(8) . ?
C24 C25 1.382(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C28 1.524(9) . ?
C26 C29 1.530(9) . ?
C26 C27 1.538(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.400(8) . ?
C30 C35 1.402(9) . ?
C31 C32 1.374(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.408(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(9) . ?
C33 C36 1.523(9) . ?
C34 C35 1.377(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C39 1.523(11) . ?
C36 C37 1.524(10) . ?
C36 C38 1.558(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.401(9) . ?
C40 C45 1.404(9) . ?
C41 C42 1.392(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(9) . ?
C43 C46 1.535(8) . ?
C44 C45 1.374(9) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.517(9) . ?
C46 C49 1.524(10) . ?
C46 C48 1.532(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.426(10) . ?
C50 C55 1.498(10) . ?
C51 C52 1.503(10) . ?
C52 C53B 1.501(12) . ?
C52 C53A 1.507(15) . ?
C52 H51A 0.9900 . ?
C52 H51B 0.9900 . ?
C52 H51C 0.9900 . ?
C52 H51D 0.9900 . ?
C53A C54A 1.524(19) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55 1.468(15) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C53B C54B 1.521(16) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55 1.503(13) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C58 Cl2 1.719(13) . ?
C58 Cl3 1.729(14) . ?
C58 Cl1 1.806(14) . ?
C58 H58 1.0000 . ?

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
N2 Cu1 N3 97.62(19) . . ?
N2 Cu1 N4 169.1(2) . . ?
N3 Cu1 N4 90.5(2) . . ?
N2 Cu1 N1 91.0(2) . . ?
N3 Cu1 N1 166.5(2) . . ?
N4 Cu1 N1 82.4(2) . . ?
C1 N1 C4 110.9(5) . . ?
C1 N1 Cu1 114.1(4) . . ?
C4 N1 Cu1 131.4(4) . . ?
C6 N2 C9 106.0(5) . . ?
C6 N2 Cu1 125.9(4) . . ?
C9 N2 Cu1 122.2(4) . . ?
C11 N3 C14 106.6(5) . . ?
C11 N3 Cu1 123.6(4) . . ?
C14 N3 Cu1 126.8(4) . . ?
C19 N4 C16 109.7(5) . . ?
C19 N4 Cu1 114.8(4) . . ?
C16 N4 Cu1 131.5(4) . . ?
C50 N5 C2 115.4(6) . . ?
C3 N6 C51 115.9(6) . . ?
N1 C1 C2 108.3(5) . . ?
N1 C1 C19 113.4(5) . . ?
C2 C1 C19 138.2(6) . . ?
N5 C2 C1 129.3(6) . . ?
N5 C2 C3 123.1(6) . . ?
C1 C2 C3 107.4(5) . . ?
N6 C3 C2 121.3(5) . . ?
N6 C3 C4 131.7(5) . . ?
C2 C3 C4 106.9(5) . . ?
N1 C4 C5 120.2(5) . . ?
N1 C4 C3 106.1(5) . . ?
C5 C4 C3 133.7(5) . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 C20 119.5(5) . . ?
C6 C5 C20 118.6(5) . . ?
N2 C6 C7 109.9(5) . . ?
N2 C6 C5 125.7(5) . . ?
C7 C6 C5 124.3(5) . . ?
C8 C7 C6 107.9(5) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 106.7(5) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C10 123.9(5) . . ?
N2 C9 C8 109.5(5) . . ?
C10 C9 C8 126.6(5) . . ?
C9 C10 C11 124.4(5) . . ?
C9 C10 C30 119.3(5) . . ?
C11 C10 C30 116.3(5) . . ?
N3 C11 C12 109.7(5) . . ?
N3 C11 C10 123.8(5) . . ?
C12 C11 C10 126.5(5) . . ?
C13 C12 C11 107.3(5) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 107.5(5) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 H13 126.3 . . ?
N3 C14 C13 108.9(5) . . ?
N3 C14 C15 124.5(5) . . ?
C13 C14 C15 126.6(5) . . ?
C16 C15 C14 122.6(5) . . ?
C16 C15 C40 118.0(5) . . ?
C14 C15 C40 119.4(5) . . ?
N4 C16 C15 121.2(5) . . ?
N4 C16 C17 106.9(5) . . ?
C15 C16 C17 131.6(5) . . ?
C18 C17 C16 107.8(5) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
C17 C18 C19 106.6(6) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
N4 C19 C1 113.2(5) . . ?
N4 C19 C18 109.0(5) . . ?
C1 C19 C18 137.8(6) . . ?
C21 C20 C25 116.6(5) . . ?
C21 C20 C5 121.2(5) . . ?
C25 C20 C5 122.2(5) . . ?
C22 C21 C20 122.5(6) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C21 C22 C23 121.5(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 116.2(5) . . ?
C24 C23 C26 121.1(5) . . ?
C22 C23 C26 122.6(5) . . ?
C25 C24 C23 122.0(5) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C20 120.9(5) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C23 C26 C28 108.7(5) . . ?
C23 C26 C29 110.1(5) . . ?
C28 C26 C29 110.2(6) . . ?
C23 C26 C27 111.9(5) . . ?
C28 C26 C27 108.2(5) . . ?
C29 C26 C27 107.7(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 117.1(5) . . ?
C31 C30 C10 122.0(5) . . ?
C35 C30 C10 120.9(5) . . ?
C32 C31 C30 120.8(6) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 122.4(6) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C34 C33 C32 116.4(6) . . ?
C34 C33 C36 123.3(6) . . ?
C32 C33 C36 120.3(6) . . ?
C35 C34 C33 121.6(6) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C30 121.8(6) . . ?
C34 C35 H35 119.1 . . ?
C30 C35 H35 119.1 . . ?
C33 C36 C39 110.1(6) . . ?
C33 C36 C37 109.8(6) . . ?
C39 C36 C37 108.7(7) . . ?
C33 C36 C38 111.3(6) . . ?
C39 C36 C38 109.9(7) . . ?
C37 C36 C38 106.9(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 117.4(6) . . ?
C41 C40 C15 121.7(5) . . ?
C45 C40 C15 120.7(6) . . ?
C42 C41 C40 120.4(6) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 122.4(6) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C44 116.2(5) . . ?
C42 C43 C46 120.1(6) . . ?
C44 C43 C46 123.7(6) . . ?
C45 C44 C43 123.0(6) . . ?
C45 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
C44 C45 C40 120.6(6) . . ?
C44 C45 H45 119.7 . . ?
C40 C45 H45 119.7 . . ?
C47 C46 C49 108.4(6) . . ?
C47 C46 C48 109.4(6) . . ?
C49 C46 C48 108.9(5) . . ?
C47 C46 C43 109.7(5) . . ?
C49 C46 C43 112.3(6) . . ?
C48 C46 C43 108.1(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C50 C51 121.4(6) . . ?
N5 C50 C55 117.4(7) . . ?
C51 C50 C55 121.2(7) . . ?
N6 C51 C50 122.7(7) . . ?
N6 C51 C52 116.6(6) . . ?
C50 C51 C52 120.7(6) . . ?
C53B C52 C51 118.9(9) . . ?
C51 C52 C53A 108.8(13) . . ?
C53B C52 H51A 120.3 . . ?
C51 C52 H51A 109.9 . . ?
C53A C52 H51A 109.9 . . ?
C51 C52 H51B 109.9 . . ?
C53A C52 H51B 109.9 . . ?
H51A C52 H51B 108.3 . . ?
C53B C52 H51C 107.6 . . ?
C51 C52 H51C 107.6 . . ?
C53B C52 H51D 107.6 . . ?
C51 C52 H51D 107.6 . . ?
H51C C52 H51D 107.0 . . ?
C52 C53A C54A 118.5(18) . . ?
C52 C53A H53A 107.7 . . ?
C54A C53A H53A 107.7 . . ?
C52 C53A H53B 107.7 . . ?
C54A C53A H53B 107.7 . . ?
H53A C53A H53B 107.1 . . ?
C55 C54A C53A 103.4(18) . . ?
C55 C54A H54A 111.1 . . ?
C53A C54A H54A 111.1 . . ?
C55 C54A H54B 111.1 . . ?
C53A C54A H54B 111.1 . . ?
H54A C54A H54B 109.1 . . ?
C52 C53B C54B 108.3(11) . . ?
C52 C53B H53C 110.0 . . ?
C54B C53B H53C 110.0 . . ?
C52 C53B H53D 110.0 . . ?
C54B C53B H53D 110.0 . . ?
H53C C53B H53D 108.4 . . ?
C55 C54B C53B 117.2(13) . . ?
C55 C54B H54C 108.0 . . ?
C53B C54B H54C 108.0 . . ?
C55 C54B H54D 108.0 . . ?
C53B C54B H54D 108.0 . . ?
H54C C54B H54D 107.2 . . ?
C54A C55 C50 118.0(12) . . ?
C50 C55 C54B 111.9(9) . . ?
C54A C55 H55A 107.8 . . ?
C50 C55 H55A 107.8 . . ?
C54A C55 H55B 107.8 . . ?
C50 C55 H55B 107.8 . . ?
H55A C55 H55B 107.1 . . ?
C50 C55 H55C 109.2 . . ?
C54B C55 H55C 109.2 . . ?
C50 C55 H55D 109.2 . . ?
C54B C55 H55D 109.2 . . ?
H55C C55 H55D 107.9 . . ?
Cl2 C58 Cl3 111.5(7) . . ?
Cl2 C58 Cl1 109.9(7) . . ?
Cl3 C58 Cl1 109.6(8) . . ?
Cl2 C58 H58 108.6 . . ?
Cl3 C58 H58 108.6 . . ?
Cl1 C58 H58 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 C1 -168.1(4) . . . . ?
N3 Cu1 N1 C1 62.1(10) . . . . ?
N4 Cu1 N1 C1 3.1(4) . . . . ?
N2 Cu1 N1 C4 -11.7(5) . . . . ?
N3 Cu1 N1 C4 -141.5(8) . . . . ?
N4 Cu1 N1 C4 159.5(5) . . . . ?
N3 Cu1 N2 C6 162.2(5) . . . . ?
N4 Cu1 N2 C6 -60.3(12) . . . . ?
N1 Cu1 N2 C6 -7.3(5) . . . . ?
N3 Cu1 N2 C9 13.1(4) . . . . ?
N4 Cu1 N2 C9 150.6(10) . . . . ?
N1 Cu1 N2 C9 -156.4(4) . . . . ?
N2 Cu1 N3 C11 5.7(5) . . . . ?
N4 Cu1 N3 C11 -167.0(4) . . . . ?
N1 Cu1 N3 C11 134.9(8) . . . . ?
N2 Cu1 N3 C14 163.7(4) . . . . ?
N4 Cu1 N3 C14 -9.0(5) . . . . ?
N1 Cu1 N3 C14 -67.2(10) . . . . ?
N2 Cu1 N4 C19 59.5(12) . . . . ?
N3 Cu1 N4 C19 -162.5(5) . . . . ?
N1 Cu1 N4 C19 5.9(4) . . . . ?
N2 Cu1 N4 C16 -145.8(9) . . . . ?
N3 Cu1 N4 C16 -7.8(5) . . . . ?
N1 Cu1 N4 C16 160.6(6) . . . . ?
C4 N1 C1 C2 5.9(7) . . . . ?
Cu1 N1 C1 C2 167.2(4) . . . . ?
C4 N1 C1 C19 -172.3(5) . . . . ?
Cu1 N1 C1 C19 -11.0(7) . . . . ?
C50 N5 C2 C1 -177.5(7) . . . . ?
C50 N5 C2 C3 -2.9(10) . . . . ?
N1 C1 C2 N5 171.3(7) . . . . ?
C19 C1 C2 N5 -11.1(13) . . . . ?
N1 C1 C2 C3 -3.9(7) . . . . ?
C19 C1 C2 C3 173.7(7) . . . . ?
C51 N6 C3 C2 -4.3(9) . . . . ?
C51 N6 C3 C4 176.1(6) . . . . ?
N5 C2 C3 N6 5.3(10) . . . . ?
C1 C2 C3 N6 -179.1(6) . . . . ?
N5 C2 C3 C4 -175.0(6) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C1 N1 C4 C5 175.5(5) . . . . ?
Cu1 N1 C4 C5 18.5(8) . . . . ?
C1 N1 C4 C3 -5.5(6) . . . . ?
Cu1 N1 C4 C3 -162.5(4) . . . . ?
N6 C3 C4 N1 -177.5(6) . . . . ?
C2 C3 C4 N1 2.9(6) . . . . ?
N6 C3 C4 C5 1.3(11) . . . . ?
C2 C3 C4 C5 -178.3(6) . . . . ?
N1 C4 C5 C6 -4.9(8) . . . . ?
C3 C4 C5 C6 176.5(6) . . . . ?
N1 C4 C5 C20 175.0(5) . . . . ?
C3 C4 C5 C20 -3.7(10) . . . . ?
C9 N2 C6 C7 -2.5(6) . . . . ?
Cu1 N2 C6 C7 -155.6(4) . . . . ?
C9 N2 C6 C5 173.5(5) . . . . ?
Cu1 N2 C6 C5 20.4(8) . . . . ?
C4 C5 C6 N2 -14.6(9) . . . . ?
C20 C5 C6 N2 165.5(5) . . . . ?
C4 C5 C6 C7 160.9(6) . . . . ?
C20 C5 C6 C7 -19.0(8) . . . . ?
N2 C6 C7 C8 2.0(7) . . . . ?
C5 C6 C7 C8 -174.1(5) . . . . ?
C6 C7 C8 C9 -0.7(6) . . . . ?
C6 N2 C9 C10 -175.8(5) . . . . ?
Cu1 N2 C9 C10 -21.4(7) . . . . ?
C6 N2 C9 C8 2.1(6) . . . . ?
Cu1 N2 C9 C8 156.4(4) . . . . ?
C7 C8 C9 N2 -0.9(6) . . . . ?
C7 C8 C9 C10 176.9(6) . . . . ?
N2 C9 C10 C11 8.9(9) . . . . ?
C8 C9 C10 C11 -168.6(6) . . . . ?
N2 C9 C10 C30 -172.6(5) . . . . ?
C8 C9 C10 C30 9.8(9) . . . . ?
C14 N3 C11 C12 -1.4(6) . . . . ?
Cu1 N3 C11 C12 160.3(4) . . . . ?
C14 N3 C11 C10 179.8(5) . . . . ?
Cu1 N3 C11 C10 -18.5(8) . . . . ?
C9 C10 C11 N3 12.8(9) . . . . ?
C30 C10 C11 N3 -165.7(5) . . . . ?
C9 C10 C11 C12 -165.8(6) . . . . ?
C30 C10 C11 C12 15.7(9) . . . . ?
N3 C11 C12 C13 1.9(7) . . . . ?
C10 C11 C12 C13 -179.3(6) . . . . ?
C11 C12 C13 C14 -1.6(7) . . . . ?
C11 N3 C14 C13 0.4(6) . . . . ?
Cu1 N3 C14 C13 -160.6(4) . . . . ?
C11 N3 C14 C15 179.8(5) . . . . ?
Cu1 N3 C14 C15 18.8(8) . . . . ?
C12 C13 C14 N3 0.8(7) . . . . ?
C12 C13 C14 C15 -178.6(6) . . . . ?
N3 C14 C15 C16 -10.9(9) . . . . ?
C13 C14 C15 C16 168.4(6) . . . . ?
N3 C14 C15 C40 167.2(5) . . . . ?
C13 C14 C15 C40 -13.6(9) . . . . ?
C19 N4 C16 C15 171.5(6) . . . . ?
Cu1 N4 C16 C15 15.8(9) . . . . ?
C19 N4 C16 C17 -2.7(7) . . . . ?
Cu1 N4 C16 C17 -158.3(5) . . . . ?
C14 C15 C16 N4 -6.2(9) . . . . ?
C40 C15 C16 N4 175.7(5) . . . . ?
C14 C15 C16 C17 166.3(6) . . . . ?
C40 C15 C16 C17 -11.8(10) . . . . ?
N4 C16 C17 C18 0.7(7) . . . . ?
C15 C16 C17 C18 -172.5(6) . . . . ?
C16 C17 C18 C19 1.3(8) . . . . ?
C16 N4 C19 C1 -173.5(5) . . . . ?
Cu1 N4 C19 C1 -13.3(7) . . . . ?
C16 N4 C19 C18 3.5(7) . . . . ?
Cu1 N4 C19 C18 163.7(4) . . . . ?
N1 C1 C19 N4 15.8(8) . . . . ?
C2 C1 C19 N4 -161.7(7) . . . . ?
N1 C1 C19 C18 -160.0(8) . . . . ?
C2 C1 C19 C18 22.5(15) . . . . ?
C17 C18 C19 N4 -3.0(8) . . . . ?
C17 C18 C19 C1 172.9(8) . . . . ?
C4 C5 C20 C21 -45.5(8) . . . . ?
C6 C5 C20 C21 134.4(6) . . . . ?
C4 C5 C20 C25 132.9(6) . . . . ?
C6 C5 C20 C25 -47.2(8) . . . . ?
C25 C20 C21 C22 -2.5(9) . . . . ?
C5 C20 C21 C22 176.0(6) . . . . ?
C20 C21 C22 C23 -0.8(10) . . . . ?
C21 C22 C23 C24 3.9(9) . . . . ?
C21 C22 C23 C26 -179.5(6) . . . . ?
C22 C23 C24 C25 -3.8(9) . . . . ?
C26 C23 C24 C25 179.5(6) . . . . ?
C23 C24 C25 C20 0.6(9) . . . . ?
C21 C20 C25 C24 2.6(9) . . . . ?
C5 C20 C25 C24 -175.9(6) . . . . ?
C24 C23 C26 C28 70.3(7) . . . . ?
C22 C23 C26 C28 -106.1(7) . . . . ?
C24 C23 C26 C29 -50.5(8) . . . . ?
C22 C23 C26 C29 133.1(6) . . . . ?
C24 C23 C26 C27 -170.3(6) . . . . ?
C22 C23 C26 C27 13.2(8) . . . . ?
C9 C10 C30 C31 48.7(8) . . . . ?
C11 C10 C30 C31 -132.8(6) . . . . ?
C9 C10 C30 C35 -131.8(6) . . . . ?
C11 C10 C30 C35 46.7(8) . . . . ?
C35 C30 C31 C32 -1.9(9) . . . . ?
C10 C30 C31 C32 177.7(6) . . . . ?
C30 C31 C32 C33 -0.1(10) . . . . ?
C31 C32 C33 C34 2.0(9) . . . . ?
C31 C32 C33 C36 -178.2(6) . . . . ?
C32 C33 C34 C35 -1.9(9) . . . . ?
C36 C33 C34 C35 178.3(6) . . . . ?
C33 C34 C35 C30 0.0(9) . . . . ?
C31 C30 C35 C34 1.9(8) . . . . ?
C10 C30 C35 C34 -177.6(5) . . . . ?
C34 C33 C36 C39 -122.2(8) . . . . ?
C32 C33 C36 C39 58.0(9) . . . . ?
C34 C33 C36 C37 118.1(7) . . . . ?
C32 C33 C36 C37 -61.7(9) . . . . ?
C34 C33 C36 C38 -0.1(9) . . . . ?
C32 C33 C36 C38 -179.9(6) . . . . ?
C16 C15 C40 C41 129.3(6) . . . . ?
C14 C15 C40 C41 -48.9(8) . . . . ?
C16 C15 C40 C45 -46.4(8) . . . . ?
C14 C15 C40 C45 135.4(6) . . . . ?
C45 C40 C41 C42 1.2(9) . . . . ?
C15 C40 C41 C42 -174.6(6) . . . . ?
C40 C41 C42 C43 0.7(10) . . . . ?
C41 C42 C43 C44 -1.7(9) . . . . ?
C41 C42 C43 C46 174.5(6) . . . . ?
C42 C43 C44 C45 1.0(9) . . . . ?
C46 C43 C44 C45 -175.1(6) . . . . ?
C43 C44 C45 C40 0.8(10) . . . . ?
C41 C40 C45 C44 -1.9(9) . . . . ?
C15 C40 C45 C44 173.9(6) . . . . ?
C42 C43 C46 C47 58.3(8) . . . . ?
C44 C43 C46 C47 -125.8(7) . . . . ?
C42 C43 C46 C49 179.0(6) . . . . ?
C44 C43 C46 C49 -5.0(9) . . . . ?
C42 C43 C46 C48 -60.9(8) . . . . ?
C44 C43 C46 C48 115.0(7) . . . . ?
C2 N5 C50 C51 0.1(11) . . . . ?
C2 N5 C50 C55 177.7(7) . . . . ?
C3 N6 C51 C50 1.6(10) . . . . ?
C3 N6 C51 C52 -175.8(6) . . . . ?
N5 C50 C51 N6 0.5(12) . . . . ?
C55 C50 C51 N6 -176.9(8) . . . . ?
N5 C50 C51 C52 177.8(7) . . . . ?
C55 C50 C51 C52 0.4(12) . . . . ?
N6 C51 C52 C53B -172.9(10) . . . . ?
C50 C51 C52 C53B 9.6(13) . . . . ?
N6 C51 C52 C53A 163.1(10) . . . . ?
C50 C51 C52 C53A -14.4(13) . . . . ?
C53B C52 C53A C54A -70(3) . . . . ?
C51 C52 C53A C54A 49(2) . . . . ?
C52 C53A C54A C55 -64(3) . . . . ?
C51 C52 C53B C54B -34.7(18) . . . . ?
C53A C52 C53B C54B 36(3) . . . . ?
C52 C53B C54B C55 55(2) . . . . ?
C53A C54A C55 C50 45(2) . . . . ?
C53A C54A C55 C54B -42.5(15) . . . . ?
N5 C50 C55 C54A 164.4(15) . . . . ?
C51 C50 C55 C54A -18.1(18) . . . . ?
N5 C50 C55 C54B -160.5(10) . . . . ?
C51 C50 C55 C54B 17.1(14) . . . . ?
C53B C54B C55 C54A 62(2) . . . . ?
C53B C54B C55 C50 -46.5(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.903
_diffrn_reflns_theta_full        66.55
_diffrn_measured_fraction_theta_full 0.903
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.111

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.008 295 110 ' '
2 1.000 0.500 0.008 295 110 ' '
_platon_squeeze_details          
;
The 220 electrons removed by SQUEEZE correspond to 3.8 molecules
of disordered chloroform per unit cell or 0.95 per corrole complex.
The disordered solvent, along with the ordered solvent is included in
the formula, FW, etc., but is not included in the model.
;
# END OF CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/methanol'
####################################################################### 
# 
# 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_Compound6
_database_code_depnum_ccdc_archive 'CCDC 1437710'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H59 N8 Cu, 0.5(C H Cl3)'
_chemical_formula_sum            'C61.50 H59.50 Cl1.50 Cu N8'
_chemical_formula_weight         1027.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1 '
_symmetry_space_group_name_H-M   'P -1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.9885(17)
_cell_length_b                   23.740(2)
_cell_length_c                   23.7797(18)
_cell_angle_alpha                105.241(5)
_cell_angle_beta                 95.294(5)
_cell_angle_gamma                106.089(5)
_cell_volume                     11323.7(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      3.83
_cell_measurement_theta_max      66.37

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4312
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
;
The crystal was a nonmerohedral twin by 180 deg. rotation about
the 0 1 0 reciprocal lattice direction. Refinement was vs. an
HKL5 file prepared by ROTAX, and the BASF parameter refined to
0.3786(12).
;

_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126224
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         67.35
_reflns_number_total             38482
_reflns_number_gt                28189
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          Twin

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1781P)²+40.1923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00211(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         126224
_refine_ls_number_parameters     2650
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.1213
_refine_ls_wR_factor_ref         0.3412
_refine_ls_wR_factor_gt          0.3105
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.022
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.51616(3) 0.57415(3) 0.83918(3) 0.03276(17) Uani 1 1 d . . .
N1A N 0.54677(17) 0.66149(18) 0.85076(15) 0.0324(9) Uani 1 1 d . . .
C1A C 0.59504(19) 0.6955(2) 0.82868(18) 0.0291(10) Uani 1 1 d . . .
N2A N 0.48797(19) 0.6003(2) 0.91230(17) 0.0379(9) Uani 1 1 d . . .
C2A C 0.6146(2) 0.7586(2) 0.86791(19) 0.0326(10) Uani 1 1 d . . .
N3A N 0.47193(17) 0.49034(19) 0.83149(15) 0.0325(9) Uani 1 1 d . . .
C3A C 0.5819(2) 0.7572(2) 0.91690(19) 0.0375(11) Uani 1 1 d . . .
N4A N 0.56855(16) 0.55888(17) 0.78192(15) 0.0303(8) Uani 1 1 d . . .
C4A C 0.5422(2) 0.6967(3) 0.90426(19) 0.0405(12) Uani 1 1 d . . .
N5A N 0.65782(18) 0.81019(18) 0.86557(16) 0.0363(9) Uani 1 1 d . . .
C5A C 0.5028(2) 0.6619(3) 0.9353(2) 0.0429(13) Uani 1 1 d . . .
N6A N 0.5923(2) 0.8062(2) 0.96308(18) 0.0525(12) Uani 1 1 d . . .
C6A C 0.4763(3) 0.6735(3) 0.9905(2) 0.0505(14) Uani 1 1 d . . .
N7A N 0.4131(2) 0.6089(3) 1.04107(19) 0.0533(13) Uani 1 1 d . . .
C7A C 0.4418(2) 0.6147(3) 0.9944(2) 0.0429(13) Uani 1 1 d . . .
N8A N 0.4823(2) 0.7251(2) 1.03183(19) 0.0527(12) Uani 1 1 d . . .
C8A C 0.4485(2) 0.5688(3) 0.9429(2) 0.0404(12) Uani 1 1 d . . .
C9A C 0.4250(2) 0.5062(3) 0.9245(2) 0.0381(11) Uani 1 1 d . . .
C10A C 0.4389(2) 0.4694(2) 0.87216(19) 0.0354(11) Uani 1 1 d . . .
C11A C 0.4270(2) 0.4040(2) 0.8582(2) 0.0393(11) Uani 1 1 d . . .
H11A H 0.4046 0.3778 0.8788 0.047 Uiso 1 1 calc R . .
C12A C 0.4546(2) 0.3864(3) 0.8086(2) 0.0399(12) Uani 1 1 d . . .
H12A H 0.4541 0.3459 0.7887 0.048 Uiso 1 1 calc R . .
C13A C 0.4842(2) 0.4415(3) 0.79324(19) 0.0393(12) Uani 1 1 d . . .
C14A C 0.5250(2) 0.4461(2) 0.7509(2) 0.0375(11) Uani 1 1 d . . .
C15A C 0.5634(2) 0.5011(2) 0.74511(18) 0.0320(10) Uani 1 1 d . . .
C16A C 0.6014(2) 0.5089(2) 0.70029(18) 0.0320(10) Uani 1 1 d . . .
H16A H 0.6076 0.4768 0.6701 0.038 Uiso 1 1 calc R . .
C17A C 0.6267(2) 0.5696(2) 0.70844(18) 0.0319(10) Uani 1 1 d . . .
H17A H 0.6535 0.5880 0.6848 0.038 Uiso 1 1 calc R . .
C18A C 0.6058(2) 0.6015(2) 0.75940(18) 0.0295(10) Uani 1 1 d . . .
C19A C 0.62227(19) 0.6672(2) 0.78258(18) 0.0266(9) Uani 1 1 d . . .
C20A C 0.6659(2) 0.8596(2) 0.9114(2) 0.0450(13) Uani 1 1 d . . .
C21A C 0.7095(3) 0.9188(2) 0.9078(3) 0.0558(15) Uani 1 1 d . . .
H21G H 0.6871 0.9327 0.8785 0.067 Uiso 1 1 calc R . .
H21H H 0.7481 0.9114 0.8930 0.067 Uiso 1 1 calc R . .
C22A C 0.7309(4) 0.9697(4) 0.9658(4) 0.101(3) Uani 1 1 d . . .
H22F H 0.7491 1.0095 0.9582 0.121 Uiso 1 1 calc R . .
H22G H 0.7652 0.9629 0.9907 0.121 Uiso 1 1 calc R . .
C23A C 0.6753(5) 0.9725(4) 0.9990(5) 0.126(4) Uani 1 1 d . . .
H23F H 0.6911 1.0069 1.0364 0.152 Uiso 1 1 calc R . .
H23G H 0.6419 0.9811 0.9748 0.152 Uiso 1 1 calc R . .
C24A C 0.6462(3) 0.9143(3) 1.0128(3) 0.085(3) Uani 1 1 d . . .
H24G H 0.6052 0.9150 1.0266 0.103 Uiso 1 1 calc R . .
H24H H 0.6755 0.9115 1.0454 0.103 Uiso 1 1 calc R . .
C25A C 0.6334(3) 0.8577(3) 0.9592(2) 0.0545(15) Uani 1 1 d . . .
C26A C 0.4550(3) 0.7192(3) 1.0787(2) 0.0530(15) Uani 1 1 d . . .
C27A C 0.4598(4) 0.7764(4) 1.1270(2) 0.0707(19) Uani 1 1 d . . .
H27I H 0.4271 0.7945 1.1148 0.085 Uiso 1 1 calc R . .
H27J H 0.5027 0.8069 1.1322 0.085 Uiso 1 1 calc R . .
C28A C 0.4498(4) 0.7644(4) 1.1863(3) 0.080(2) Uani 1 1 d . . .
H28I H 0.4865 0.7531 1.2022 0.096 Uiso 1 1 calc R . .
H28J H 0.4482 0.8023 1.2153 0.096 Uiso 1 1 calc R . .
C29A C 0.3891(3) 0.7140(4) 1.1782(3) 0.081(3) Uani 1 1 d . . .
H29I H 0.3527 0.7246 1.1608 0.097 Uiso 1 1 calc R . .
H29J H 0.3813 0.7087 1.2171 0.097 Uiso 1 1 calc R . .
C30A C 0.3932(3) 0.6545(4) 1.1377(3) 0.071(2) Uani 1 1 d . . .
H30I H 0.4203 0.6379 1.1602 0.085 Uiso 1 1 calc R . .
H30J H 0.3495 0.6241 1.1252 0.085 Uiso 1 1 calc R . .
C31A C 0.4205(3) 0.6619(3) 1.0832(2) 0.0524(16) Uani 1 1 d . . .
C32A C 0.3854(2) 0.4745(3) 0.9621(2) 0.0425(13) Uani 1 1 d . . .
C33A C 0.4126(3) 0.4786(4) 1.0186(3) 0.068(2) Uani 1 1 d . . .
H33A H 0.4573 0.4989 1.0325 0.081 Uiso 1 1 calc R . .
C34A C 0.3749(3) 0.4533(3) 1.0549(2) 0.0589(17) Uani 1 1 d . . .
H34A H 0.3946 0.4560 1.0932 0.071 Uiso 1 1 calc R . .
C35A C 0.3096(3) 0.4245(3) 1.0372(2) 0.0549(15) Uani 1 1 d . . .
C36A C 0.2832(2) 0.4231(2) 0.98149(18) 0.0338(10) Uani 1 1 d . . .
H36A H 0.2383 0.4038 0.9677 0.041 Uiso 1 1 calc R . .
C37A C 0.3201(2) 0.4488(2) 0.94551(19) 0.0340(10) Uani 1 1 d . . .
H37A H 0.2999 0.4487 0.9084 0.041 Uiso 1 1 calc R . .
C38A C 0.2697(3) 0.3994(3) 1.0804(2) 0.0605(17) Uani 1 1 d . . .
C39A C 0.2795(3) 0.4473(4) 1.1376(2) 0.0691(19) Uani 1 1 d . . .
H39J H 0.2510 0.4308 1.1628 0.104 Uiso 1 1 calc R . .
H39K H 0.2697 0.4829 1.1306 0.104 Uiso 1 1 calc R . .
H39L H 0.3244 0.4598 1.1574 0.104 Uiso 1 1 calc R . .
C40A C 0.1976(3) 0.3748(4) 1.0535(3) 0.0646(17) Uani 1 1 d . . .
H40J H 0.1730 0.3590 1.0815 0.097 Uiso 1 1 calc R . .
H40K H 0.1901 0.3416 1.0165 0.097 Uiso 1 1 calc R . .
H40L H 0.1836 0.4082 1.0455 0.097 Uiso 1 1 calc R . .
C41A C 0.2912(3) 0.3432(3) 1.0885(3) 0.0602(17) Uani 1 1 d . . .
H41J H 0.2704 0.3284 1.1189 0.090 Uiso 1 1 calc R . .
H41K H 0.3380 0.3564 1.1007 0.090 Uiso 1 1 calc R . .
H41L H 0.2784 0.3099 1.0509 0.090 Uiso 1 1 calc R . .
C42A C 0.5258(2) 0.3872(2) 0.71050(19) 0.0332(10) Uani 1 1 d . . .
C43A C 0.4687(2) 0.3440(2) 0.6769(2) 0.0399(11) Uani 1 1 d . . .
H43A H 0.4299 0.3541 0.6778 0.048 Uiso 1 1 calc R . .
C44A C 0.4672(3) 0.2870(2) 0.6424(2) 0.0451(13) Uani 1 1 d . . .
H44A H 0.4272 0.2589 0.6203 0.054 Uiso 1 1 calc R . .
C45A C 0.5225(3) 0.2689(2) 0.6388(2) 0.0460(14) Uani 1 1 d . . .
C46A C 0.5803(2) 0.3139(2) 0.6721(2) 0.0419(12) Uani 1 1 d . . .
H46A H 0.6196 0.3046 0.6705 0.050 Uiso 1 1 calc R . .
C47A C 0.5812(2) 0.3705(2) 0.7067(2) 0.0384(11) Uani 1 1 d . . .
H47A H 0.6211 0.3991 0.7287 0.046 Uiso 1 1 calc R . .
C48A C 0.5224(3) 0.2046(3) 0.6036(2) 0.0519(15) Uani 1 1 d . . .
C49A C 0.5475(5) 0.1729(3) 0.6427(3) 0.090(2) Uani 1 1 d . . .
H49J H 0.5418 0.1303 0.6198 0.135 Uiso 1 1 calc R . .
H49K H 0.5239 0.1730 0.6757 0.135 Uiso 1 1 calc R . .
H49L H 0.5933 0.1945 0.6583 0.135 Uiso 1 1 calc R . .
C50A C 0.4532(4) 0.1623(4) 0.5738(3) 0.091(3) Uani 1 1 d . . .
H50J H 0.4545 0.1214 0.5523 0.137 Uiso 1 1 calc R . .
H50K H 0.4350 0.1800 0.5461 0.137 Uiso 1 1 calc R . .
H50L H 0.4264 0.1588 0.6042 0.137 Uiso 1 1 calc R . .
C51A C 0.5583(5) 0.2099(3) 0.5526(3) 0.098(3) Uani 1 1 d . . .
H51J H 0.5669 0.1713 0.5353 0.147 Uiso 1 1 calc R . .
H51K H 0.5991 0.2435 0.5673 0.147 Uiso 1 1 calc R . .
H51L H 0.5320 0.2186 0.5223 0.147 Uiso 1 1 calc R . .
C52A C 0.6747(2) 0.7056(2) 0.76100(16) 0.0264(9) Uani 1 1 d . . .
C53A C 0.6648(2) 0.7516(2) 0.73804(19) 0.0321(10) Uani 1 1 d . . .
H53A H 0.6235 0.7570 0.7345 0.039 Uiso 1 1 calc R . .
C54A C 0.7151(2) 0.7893(2) 0.72035(19) 0.0369(11) Uani 1 1 d . . .
H54A H 0.7070 0.8192 0.7035 0.044 Uiso 1 1 calc R . .
C55A C 0.7761(2) 0.7848(2) 0.72648(19) 0.0352(11) Uani 1 1 d . . .
C56A C 0.7856(2) 0.7390(2) 0.7491(2) 0.0366(11) Uani 1 1 d . . .
H56A H 0.8272 0.7342 0.7532 0.044 Uiso 1 1 calc R . .
C57A C 0.7353(2) 0.6995(2) 0.76593(19) 0.0336(10) Uani 1 1 d . . .
H57A H 0.7431 0.6682 0.7809 0.040 Uiso 1 1 calc R . .
C58A C 0.8316(2) 0.8273(2) 0.7077(2) 0.0488(13) Uani 1 1 d . . .
C59A C 0.8969(3) 0.8325(5) 0.7392(5) 0.117(4) Uani 1 1 d . . .
H59J H 0.9052 0.7931 0.7255 0.176 Uiso 1 1 calc R . .
H59K H 0.8976 0.8433 0.7820 0.176 Uiso 1 1 calc R . .
H59L H 0.9301 0.8646 0.7304 0.176 Uiso 1 1 calc R . .
C60A C 0.8295(4) 0.8016(5) 0.6432(3) 0.118(4) Uani 1 1 d . . .
H60J H 0.7850 0.7880 0.6222 0.177 Uiso 1 1 calc R . .
H60K H 0.8461 0.7666 0.6362 0.177 Uiso 1 1 calc R . .
H60L H 0.8560 0.8333 0.6285 0.177 Uiso 1 1 calc R . .
C61A C 0.8237(6) 0.8894(4) 0.7206(8) 0.203(9) Uani 1 1 d . . .
H61J H 0.8161 0.9025 0.7612 0.304 Uiso 1 1 calc R . .
H61K H 0.7870 0.8879 0.6929 0.304 Uiso 1 1 calc R . .
H61L H 0.8628 0.9187 0.7160 0.304 Uiso 1 1 calc R . .
Cu1B Cu 0.40321(3) 0.66076(3) 0.79459(2) 0.02132(15) Uani 1 1 d . . .
N1B N 0.35256(16) 0.65823(15) 0.85584(13) 0.0241(8) Uani 1 1 d . . .
C1B C 0.3537(2) 0.70357(19) 0.90792(15) 0.0242(9) Uani 1 1 d . . .
N2B N 0.37324(16) 0.57377(15) 0.77820(13) 0.0205(7) Uani 1 1 d . . .
C2B C 0.31625(18) 0.6707(2) 0.94315(16) 0.0251(9) Uani 1 1 d . . .
N3B N 0.43580(15) 0.65254(15) 0.72230(13) 0.0201(7) Uani 1 1 d . . .
C3B C 0.29923(19) 0.60769(19) 0.91433(16) 0.0227(9) Uani 1 1 d . . .
N4B N 0.44217(16) 0.74736(15) 0.82670(13) 0.0226(7) Uani 1 1 d . . .
C4B C 0.32488(18) 0.60081(18) 0.86028(16) 0.0193(8) Uani 1 1 d . . .
N5B N 0.29695(17) 0.69238(16) 0.99491(13) 0.0262(8) Uani 1 1 d . . .
C5B C 0.33152(18) 0.55355(19) 0.81355(16) 0.0208(9) Uani 1 1 d . . .
N6B N 0.26528(16) 0.56451(16) 0.93587(13) 0.0255(8) Uani 1 1 d . . .
C6B C 0.30831(19) 0.48717(18) 0.79045(16) 0.0204(8) Uani 1 1 d . . .
N7B N 0.26958(15) 0.44561(16) 0.81108(14) 0.0239(8) Uani 1 1 d . . .
C7B C 0.33750(18) 0.46962(19) 0.73983(17) 0.0226(9) Uani 1 1 d . . .
N8B N 0.33115(15) 0.41119(16) 0.71343(14) 0.0237(8) Uani 1 1 d . . .
C8B C 0.37373(18) 0.52688(18) 0.73102(16) 0.0210(9) Uani 1 1 d . . .
C9B C 0.40392(18) 0.53833(18) 0.68393(16) 0.0197(8) Uani 1 1 d . . .
C10B C 0.43667(19) 0.59926(18) 0.68364(16) 0.0203(8) Uani 1 1 d . . .
C11B C 0.47806(19) 0.61323(19) 0.64222(17) 0.0245(9) Uani 1 1 d . . .
H11B H 0.4866 0.5844 0.6103 0.029 Uiso 1 1 calc R . .
C12B C 0.5028(2) 0.67613(19) 0.65773(17) 0.0265(9) Uani 1 1 d . . .
H12B H 0.5319 0.6991 0.6386 0.032 Uiso 1 1 calc R . .
C13B C 0.47634(19) 0.70098(19) 0.70842(17) 0.0247(9) Uani 1 1 d . . .
C14B C 0.49222(19) 0.76303(19) 0.74050(17) 0.0251(9) Uani 1 1 d . . .
C15B C 0.4730(2) 0.78506(18) 0.79549(17) 0.0258(9) Uani 1 1 d . . .
C16B C 0.4790(2) 0.8464(2) 0.82611(18) 0.0315(10) Uani 1 1 d . . .
H16B H 0.4989 0.8817 0.8147 0.038 Uiso 1 1 calc R . .
C17B C 0.4511(2) 0.84626(19) 0.87499(18) 0.0300(10) Uani 1 1 d . . .
H17B H 0.4477 0.8812 0.9036 0.036 Uiso 1 1 calc R . .
C18B C 0.4278(2) 0.78364(19) 0.87517(17) 0.0263(9) Uani 1 1 d . . .
C19B C 0.39198(19) 0.76411(18) 0.91750(15) 0.0195(8) Uani 1 1 d . . .
C20B C 0.2608(2) 0.6494(2) 1.01525(16) 0.0279(10) Uani 1 1 d . . .
C21B C 0.2322(2) 0.6730(2) 1.06974(18) 0.0330(10) Uani 1 1 d . . .
H21E H 0.2654 0.7090 1.0982 0.040 Uiso 1 1 calc R . .
H21F H 0.1961 0.6870 1.0573 0.040 Uiso 1 1 calc R . .
C22B C 0.2079(2) 0.6251(2) 1.10075(19) 0.0340(10) Uani 1 1 d . . .
H22D H 0.1809 0.6393 1.1289 0.041 Uiso 1 1 calc R . .
H22E H 0.2449 0.6200 1.1236 0.041 Uiso 1 1 calc R . .
C23B C 0.1685(2) 0.5634(2) 1.05630(18) 0.0331(10) Uani 1 1 d . . .
H23D H 0.1314 0.5685 1.0336 0.040 Uiso 1 1 calc R . .
H23E H 0.1517 0.5336 1.0778 0.040 Uiso 1 1 calc R . .
C24B C 0.2094(2) 0.5384(2) 1.01357(19) 0.0324(10) Uani 1 1 d . . .
H24E H 0.2401 0.5243 1.0349 0.039 Uiso 1 1 calc R . .
H24F H 0.1810 0.5025 0.9812 0.039 Uiso 1 1 calc R . .
C25B C 0.2464(2) 0.5862(2) 0.98708(17) 0.0292(10) Uani 1 1 d . . .
C26B C 0.26232(19) 0.38739(19) 0.78284(18) 0.0236(9) Uani 1 1 d . . .
C27B C 0.2213(2) 0.3390(2) 0.8054(2) 0.0345(10) Uani 1 1 d U . .
H27G H 0.2294 0.3543 0.8492 0.041 Uiso 1 1 calc R . .
H27H H 0.1756 0.3334 0.7914 0.041 Uiso 1 1 calc R . .
C28B C 0.2319(5) 0.2791(3) 0.7873(4) 0.119(4) Uani 1 1 d . . .
H28G H 0.2644 0.2787 0.8189 0.142 Uiso 1 1 calc R . .
H28H H 0.1912 0.2477 0.7869 0.142 Uiso 1 1 calc R . .
C29B C 0.2512(5) 0.2596(3) 0.7344(4) 0.102(3) Uani 1 1 d . . .
H29G H 0.2119 0.2371 0.7041 0.122 Uiso 1 1 calc R . .
H29H H 0.2732 0.2292 0.7380 0.122 Uiso 1 1 calc R . .
C30B C 0.2937(2) 0.3042(2) 0.7103(2) 0.0335(10) Uani 1 1 d . . .
H30G H 0.2798 0.2914 0.6668 0.040 Uiso 1 1 calc R . .
H30H H 0.3381 0.3024 0.7180 0.040 Uiso 1 1 calc R . .
C31B C 0.29507(19) 0.36977(19) 0.73529(18) 0.0256(9) Uani 1 1 d . . .
C32B C 0.39908(18) 0.48522(18) 0.63262(16) 0.0205(8) Uani 1 1 d . . .
C33B C 0.4526(2) 0.4688(2) 0.61563(18) 0.0271(9) Uani 1 1 d . . .
H33B H 0.4943 0.4937 0.6369 0.033 Uiso 1 1 calc R . .
C34B C 0.4466(2) 0.4172(2) 0.56858(18) 0.0305(10) Uani 1 1 d . . .
H34B H 0.4840 0.4074 0.5585 0.037 Uiso 1 1 calc R . .
C35B C 0.38706(19) 0.38001(19) 0.53636(17) 0.0255(9) Uani 1 1 d . . .
C36B C 0.33368(19) 0.39773(18) 0.55147(17) 0.0241(9) Uani 1 1 d . . .
H36B H 0.2924 0.3737 0.5287 0.029 Uiso 1 1 calc R . .
C37B C 0.3385(2) 0.44887(19) 0.59820(17) 0.0256(9) Uani 1 1 d . . .
H37B H 0.3010 0.4594 0.6070 0.031 Uiso 1 1 calc R . .
C38B C 0.3780(2) 0.3221(2) 0.4851(2) 0.0359(11) Uani 1 1 d . . .
C39B C 0.3265(3) 0.2668(2) 0.4949(3) 0.0604(17) Uani 1 1 d . . .
H39G H 0.3245 0.2286 0.4651 0.091 Uiso 1 1 calc R . .
H39H H 0.2843 0.2732 0.4911 0.091 Uiso 1 1 calc R . .
H39I H 0.3382 0.2639 0.5345 0.091 Uiso 1 1 calc R . .
C40B C 0.4396(2) 0.3040(2) 0.48207(19) 0.0337(10) Uani 1 1 d . . .
H40G H 0.4308 0.2651 0.4507 0.051 Uiso 1 1 calc R . .
H40H H 0.4546 0.2992 0.5201 0.051 Uiso 1 1 calc R . .
H40I H 0.4729 0.3362 0.4735 0.051 Uiso 1 1 calc R . .
C41B C 0.3570(3) 0.3313(3) 0.42666(19) 0.0500(14) Uani 1 1 d . . .
H41G H 0.3511 0.2937 0.3944 0.075 Uiso 1 1 calc R . .
H41H H 0.3900 0.3655 0.4206 0.075 Uiso 1 1 calc R . .
H41I H 0.3163 0.3407 0.4272 0.075 Uiso 1 1 calc R . .
C42B C 0.5300(2) 0.80962(19) 0.71517(17) 0.0264(9) Uani 1 1 d . . .
C43B C 0.5113(2) 0.8092(2) 0.65755(17) 0.0276(9) Uani 1 1 d . . .
H43B H 0.4726 0.7793 0.6345 0.033 Uiso 1 1 calc R . .
C44B C 0.5472(2) 0.85092(19) 0.63277(18) 0.0298(10) Uani 1 1 d . . .
H44B H 0.5327 0.8486 0.5931 0.036 Uiso 1 1 calc R . .
C45B C 0.6042(2) 0.89646(19) 0.66453(18) 0.0283(9) Uani 1 1 d . . .
C46B C 0.6229(2) 0.8968(2) 0.72229(18) 0.0303(10) Uani 1 1 d . . .
H46B H 0.6618 0.9265 0.7452 0.036 Uiso 1 1 calc R . .
C47B C 0.5867(2) 0.85536(19) 0.74737(18) 0.0290(10) Uani 1 1 d . . .
H47B H 0.6006 0.8581 0.7873 0.035 Uiso 1 1 calc R . .
C48B C 0.6449(2) 0.9412(2) 0.6358(2) 0.0395(12) Uani 1 1 d . . .
C49B C 0.6677(3) 0.9035(3) 0.5835(2) 0.0565(16) Uani 1 1 d . . .
H49G H 0.6913 0.9309 0.5629 0.085 Uiso 1 1 calc R . .
H49H H 0.6304 0.8723 0.5559 0.085 Uiso 1 1 calc R . .
H49I H 0.6960 0.8832 0.5985 0.085 Uiso 1 1 calc R . .
C50B C 0.7023(3) 0.9887(2) 0.6777(2) 0.0498(14) Uani 1 1 d . . .
H50G H 0.7241 1.0178 0.6577 0.075 Uiso 1 1 calc R . .
H50H H 0.7321 0.9685 0.6902 0.075 Uiso 1 1 calc R . .
H50I H 0.6884 1.0108 0.7124 0.075 Uiso 1 1 calc R . .
C51B C 0.6018(3) 0.9749(3) 0.6116(3) 0.0662(17) Uani 1 1 d . . .
H51G H 0.6263 1.0013 0.5906 0.099 Uiso 1 1 calc R . .
H51H H 0.5883 1.0001 0.6447 0.099 Uiso 1 1 calc R . .
H51I H 0.5638 0.9445 0.5844 0.099 Uiso 1 1 calc R . .
C52B C 0.3986(2) 0.81159(19) 0.97434(17) 0.0268(9) Uani 1 1 d . . .
C53B C 0.4588(2) 0.8447(2) 1.00691(19) 0.0381(11) Uani 1 1 d . . .
H53B H 0.4952 0.8366 0.9922 0.046 Uiso 1 1 calc R . .
C54B C 0.4681(2) 0.8897(2) 1.0608(2) 0.0460(13) Uani 1 1 d . . .
H54B H 0.5105 0.9122 1.0819 0.055 Uiso 1 1 calc R . .
C55B C 0.4157(2) 0.9018(2) 1.0842(2) 0.0406(12) Uani 1 1 d . . .
C56B C 0.3554(2) 0.8686(2) 1.0510(2) 0.0360(11) Uani 1 1 d . . .
H56B H 0.3190 0.8768 1.0657 0.043 Uiso 1 1 calc R . .
C57B C 0.3456(2) 0.8246(2) 0.99795(17) 0.0282(10) Uani 1 1 d . . .
H57B H 0.3031 0.8026 0.9769 0.034 Uiso 1 1 calc R . .
C58B C 0.4232(3) 0.9486(3) 1.1444(2) 0.0575(16) Uani 1 1 d . . .
C59B C 0.4928(3) 0.9856(3) 1.1708(2) 0.0674(18) Uani 1 1 d . . .
H59G H 0.4947 1.0198 1.2054 0.101 Uiso 1 1 calc R . .
H59H H 0.5138 1.0017 1.1412 0.101 Uiso 1 1 calc R . .
H59I H 0.5150 0.9590 1.1831 0.101 Uiso 1 1 calc R . .
C60B C 0.3935(6) 0.9178(4) 1.1858(3) 0.164(6) Uani 1 1 d . . .
H60G H 0.4047 0.9471 1.2258 0.246 Uiso 1 1 calc R . .
H60H H 0.4094 0.8831 1.1859 0.246 Uiso 1 1 calc R . .
H60I H 0.3467 0.9028 1.1734 0.246 Uiso 1 1 calc R . .
C61B C 0.3913(4) 0.9986(3) 1.1350(3) 0.077(2) Uani 1 1 d . . .
H61G H 0.3939 1.0281 1.1734 0.115 Uiso 1 1 calc R . .
H61H H 0.3461 0.9782 1.1161 0.115 Uiso 1 1 calc R . .
H61I H 0.4142 1.0203 1.1096 0.115 Uiso 1 1 calc R . .
Cu1C Cu 0.20509(3) 0.66618(3) 0.80130(2) 0.02309(15) Uani 1 1 d . . .
N1C N 0.17914(17) 0.57922(15) 0.76549(14) 0.0242(8) Uani 1 1 d . . .
C1C C 0.14668(18) 0.53175(18) 0.78539(16) 0.0203(8) Uani 1 1 d . . .
N2C N 0.25547(16) 0.66562(16) 0.73891(14) 0.0247(7) Uani 1 1 d . . .
C2C C 0.14680(18) 0.47553(19) 0.74074(16) 0.0206(8) Uani 1 1 d . . .
N3C N 0.22238(16) 0.75217(16) 0.82006(14) 0.0260(8) Uani 1 1 d . . .
C3C C 0.18650(18) 0.49380(19) 0.70222(16) 0.0224(9) Uani 1 1 d . . .
N4C N 0.16633(16) 0.65587(15) 0.86728(13) 0.0232(7) Uani 1 1 d . . .
C4C C 0.2077(2) 0.5598(2) 0.71911(16) 0.0250(9) Uani 1 1 d . . .
N5C N 0.11468(16) 0.41608(15) 0.73388(14) 0.0228(7) Uani 1 1 d U . .
C5C C 0.24588(19) 0.60828(19) 0.70211(16) 0.0215(9) Uani 1 1 d . . .
N6C N 0.19993(16) 0.45315(16) 0.65760(14) 0.0257(8) Uani 1 1 d . . .
C6C C 0.27528(19) 0.61557(19) 0.65065(17) 0.0239(9) Uani 1 1 d . . .
N7C N 0.28129(18) 0.57221(16) 0.60398(14) 0.0284(8) Uani 1 1 d . . .
C7C C 0.2998(2) 0.6797(2) 0.65887(17) 0.0270(9) Uani 1 1 d . . .
N8C N 0.33345(16) 0.70205(16) 0.62059(14) 0.0260(8) Uani 1 1 d . . .
C8C C 0.2830(2) 0.7120(2) 0.71473(18) 0.0286(10) Uani 1 1 d . . .
C9C C 0.2859(2) 0.77130(19) 0.73988(18) 0.0271(9) Uani 1 1 d . . .
C10C C 0.2619(2) 0.7904(2) 0.79490(18) 0.0282(9) Uani 1 1 d . . .
C11C C 0.2785(2) 0.8524(2) 0.83181(18) 0.0349(11) Uani 1 1 d . . .
H11C H 0.3043 0.8878 0.8240 0.042 Uiso 1 1 calc R . .
C12C C 0.2505(2) 0.8514(2) 0.88030(18) 0.0323(10) Uani 1 1 d . . .
H12C H 0.2538 0.8861 0.9127 0.039 Uiso 1 1 calc R . .
C13C C 0.2155(2) 0.78937(19) 0.87409(17) 0.0257(9) Uani 1 1 d . . .
C14C C 0.18207(19) 0.76656(18) 0.91495(16) 0.0233(9) Uani 1 1 d . . .
C15C C 0.15592(19) 0.70328(19) 0.90991(15) 0.0217(9) Uani 1 1 d . . .
C16C C 0.1139(2) 0.67692(19) 0.94583(16) 0.0245(9) Uani 1 1 d . . .
H16C H 0.0999 0.6991 0.9788 0.029 Uiso 1 1 calc R . .
C17C C 0.09818(19) 0.61567(19) 0.92441(16) 0.0241(9) Uani 1 1 d . . .
H17C H 0.0711 0.5867 0.9396 0.029 Uiso 1 1 calc R . .
C18C C 0.1296(2) 0.60138(18) 0.87438(16) 0.0220(9) Uani 1 1 d . . .
C19C C 0.1231(2) 0.54055(18) 0.83748(17) 0.0224(9) Uani 1 1 d . . .
C20C C 0.1221(2) 0.37619(19) 0.68596(17) 0.0244(9) Uani 1 1 d . . .
C21C C 0.0805(2) 0.3095(2) 0.67216(19) 0.0329(10) Uani 1 1 d . . .
H21A H 0.0900 0.2945 0.7061 0.040 Uiso 1 1 calc R . .
H21B H 0.0347 0.3075 0.6677 0.040 Uiso 1 1 calc R . .
C22C C 0.0907(4) 0.2682(3) 0.6178(3) 0.098(3) Uani 1 1 d . . .
H22A H 0.1097 0.2394 0.6307 0.118 Uiso 1 1 calc R . .
H22B H 0.0473 0.2433 0.5946 0.118 Uiso 1 1 calc R . .
C23C C 0.1253(3) 0.2877(3) 0.5798(3) 0.0716(18) Uani 1 1 d U . .
H23A H 0.0948 0.2892 0.5473 0.086 Uiso 1 1 calc R . .
H23B H 0.1444 0.2554 0.5623 0.086 Uiso 1 1 calc R . .
C24C C 0.1773(2) 0.3463(2) 0.5981(2) 0.0352(11) Uani 1 1 d . . .
H24A H 0.1812 0.3628 0.5640 0.042 Uiso 1 1 calc R . .
H24B H 0.2183 0.3388 0.6090 0.042 Uiso 1 1 calc R . .
C25C C 0.1678(2) 0.3939(2) 0.64957(19) 0.0296(10) Uani 1 1 d . . .
C26C C 0.3136(2) 0.5951(2) 0.56568(18) 0.0299(10) Uani 1 1 d . . .
C27C C 0.3192(2) 0.5481(2) 0.51115(18) 0.0338(11) Uani 1 1 d . . .
H27A H 0.2788 0.5337 0.4821 0.041 Uiso 1 1 calc R . .
H27B H 0.3246 0.5121 0.5223 0.041 Uiso 1 1 calc R . .
C28C C 0.3751(2) 0.5730(2) 0.4823(2) 0.0367(11) Uani 1 1 d . . .
H28A H 0.3717 0.5433 0.4432 0.044 Uiso 1 1 calc R . .
H28B H 0.4160 0.5781 0.5072 0.044 Uiso 1 1 calc R . .
C29C C 0.3754(2) 0.6351(2) 0.47418(19) 0.0385(11) Uani 1 1 d . . .
H29A H 0.4110 0.6497 0.4537 0.046 Uiso 1 1 calc R . .
H29B H 0.3345 0.6302 0.4494 0.046 Uiso 1 1 calc R . .
C30C C 0.3838(2) 0.6822(2) 0.53417(18) 0.0343(11) Uani 1 1 d . . .
H30A H 0.4292 0.6952 0.5541 0.041 Uiso 1 1 calc R . .
H30B H 0.3749 0.7189 0.5278 0.041 Uiso 1 1 calc R . .
C31C C 0.3406(2) 0.6587(2) 0.57459(17) 0.0276(9) Uani 1 1 d . . .
C32C C 0.3116(2) 0.8216(2) 0.71352(17) 0.0300(10) Uani 1 1 d . . .
C33C C 0.3723(2) 0.8359(2) 0.69884(19) 0.0333(10) Uani 1 1 d . . .
H33C H 0.3998 0.8128 0.7055 0.040 Uiso 1 1 calc R . .
C34C C 0.3933(2) 0.8828(2) 0.6748(2) 0.0412(12) Uani 1 1 d . . .
H34C H 0.4351 0.8911 0.6648 0.049 Uiso 1 1 calc R . .
C35C C 0.3560(2) 0.9186(2) 0.6644(2) 0.0450(12) Uani 1 1 d . . .
C36C C 0.2959(2) 0.9058(2) 0.6804(2) 0.0391(11) Uani 1 1 d . . .
H36C H 0.2693 0.9300 0.6748 0.047 Uiso 1 1 calc R . .
C37C C 0.2739(2) 0.8581(2) 0.70467(19) 0.0327(10) Uani 1 1 d . . .
H37C H 0.2325 0.8502 0.7153 0.039 Uiso 1 1 calc R . .
C38C C 0.3809(3) 0.9710(3) 0.6365(3) 0.0638(17) Uani 1 1 d . . .
C39C C 0.3964(6) 0.9366(5) 0.5715(5) 0.134(4) Uani 1 1 d . . .
H39A H 0.4132 0.9673 0.5514 0.200 Uiso 1 1 calc R . .
H39B H 0.3568 0.9060 0.5469 0.200 Uiso 1 1 calc R . .
H39C H 0.4285 0.9162 0.5777 0.200 Uiso 1 1 calc R . .
C40C C 0.4436(4) 1.0095(5) 0.6638(6) 0.164(6) Uani 1 1 d . . .
H40A H 0.4691 0.9850 0.6749 0.246 Uiso 1 1 calc R . .
H40B H 0.4417 1.0408 0.6993 0.246 Uiso 1 1 calc R . .
H40C H 0.4637 1.0297 0.6360 0.246 Uiso 1 1 calc R . .
C41C C 0.3328(4) 0.9924(6) 0.6152(6) 0.156(6) Uani 1 1 d . . .
H41A H 0.2929 0.9580 0.5988 0.234 Uiso 1 1 calc R . .
H41B H 0.3465 1.0106 0.5840 0.234 Uiso 1 1 calc R . .
H41C H 0.3254 1.0236 0.6476 0.234 Uiso 1 1 calc R . .
C42C C 0.17250(19) 0.81160(19) 0.96738(17) 0.0255(9) Uani 1 1 d . . .
C43C C 0.1458(2) 0.85699(19) 0.96211(18) 0.0295(10) Uani 1 1 d . . .
H43C H 0.1351 0.8608 0.9240 0.035 Uiso 1 1 calc R . .
C44C C 0.1345(2) 0.8969(2) 1.01128(18) 0.0316(10) Uani 1 1 d . . .
H44C H 0.1166 0.9277 1.0061 0.038 Uiso 1 1 calc R . .
C45C C 0.1489(2) 0.89275(19) 1.06811(19) 0.0310(10) Uani 1 1 d . . .
C46C C 0.1775(2) 0.8478(2) 1.07341(18) 0.0284(10) Uani 1 1 d . . .
H46C H 0.1895 0.8450 1.1117 0.034 Uiso 1 1 calc R . .
C47C C 0.1886(2) 0.80790(19) 1.02489(17) 0.0268(9) Uani 1 1 d . . .
H47C H 0.2073 0.7776 1.0302 0.032 Uiso 1 1 calc R . .
C48C C 0.1358(2) 0.9351(2) 1.12327(19) 0.0380(11) Uani 1 1 d . . .
C49C C 0.1967(3) 0.9665(2) 1.1694(2) 0.0526(14) Uani 1 1 d . . .
H49A H 0.1870 0.9910 1.2054 0.079 Uiso 1 1 calc R . .
H49B H 0.2288 0.9933 1.1540 0.079 Uiso 1 1 calc R . .
H49C H 0.2137 0.9353 1.1787 0.079 Uiso 1 1 calc R . .
C50C C 0.0846(3) 0.8962(3) 1.1485(2) 0.0566(15) Uani 1 1 d . . .
H50A H 0.0758 0.9225 1.1841 0.085 Uiso 1 1 calc R . .
H50B H 0.1000 0.8646 1.1588 0.085 Uiso 1 1 calc R . .
H50C H 0.0450 0.8765 1.1189 0.085 Uiso 1 1 calc R . .
C51C C 0.1109(3) 0.9851(3) 1.1092(2) 0.0540(14) Uani 1 1 d . . .
H51A H 0.1064 1.0129 1.1461 0.081 Uiso 1 1 calc R . .
H51B H 0.0689 0.9658 1.0829 0.081 Uiso 1 1 calc R . .
H51C H 0.1413 1.0085 1.0897 0.081 Uiso 1 1 calc R . .
C52C C 0.09206(19) 0.48696(18) 0.85772(16) 0.0227(9) Uani 1 1 d . . .
C53C C 0.02932(19) 0.47383(18) 0.86717(17) 0.0230(9) Uani 1 1 d . . .
H53C H 0.0047 0.4998 0.8618 0.028 Uiso 1 1 calc R . .
C54C C 0.0021(2) 0.4215(2) 0.88475(18) 0.0263(9) Uani 1 1 d . . .
H54C H -0.0413 0.4126 0.8907 0.032 Uiso 1 1 calc R . .
C55C C 0.03596(19) 0.38272(19) 0.89369(17) 0.0245(9) Uani 1 1 d . . .
C56C C 0.1001(2) 0.39795(19) 0.88507(16) 0.0253(9) Uani 1 1 d . . .
H56C H 0.1254 0.3730 0.8919 0.030 Uiso 1 1 calc R . .
C57C C 0.12712(19) 0.44856(17) 0.86681(16) 0.0222(8) Uani 1 1 d . . .
H57C H 0.1703 0.4572 0.8604 0.027 Uiso 1 1 calc R . .
C58C C 0.0078(2) 0.3270(2) 0.9147(2) 0.0431(12) Uani 1 1 d . . .
C59C C 0.0320(3) 0.3470(4) 0.9817(3) 0.094(3) Uani 1 1 d . . .
H59A H 0.0166 0.3119 0.9968 0.141 Uiso 1 1 calc R . .
H59B H 0.0157 0.3802 1.0014 0.141 Uiso 1 1 calc R . .
H59C H 0.0791 0.3617 0.9897 0.141 Uiso 1 1 calc R . .
C60C C -0.0651(2) 0.3067(2) 0.9044(2) 0.0419(12) Uani 1 1 d . . .
H60A H -0.0812 0.2688 0.9151 0.063 Uiso 1 1 calc R . .
H60B H -0.0818 0.2993 0.8626 0.063 Uiso 1 1 calc R . .
H60C H -0.0795 0.3390 0.9290 0.063 Uiso 1 1 calc R . .
C61C C 0.0255(5) 0.2727(3) 0.8801(6) 0.140(5) Uani 1 1 d . . .
H61A H 0.0005 0.2354 0.8881 0.210 Uiso 1 1 calc R . .
H61B H 0.0715 0.2795 0.8919 0.210 Uiso 1 1 calc R . .
H61C H 0.0160 0.2677 0.8376 0.210 Uiso 1 1 calc R . .
Cu1D Cu 0.03481(3) 0.58246(3) 0.70897(2) 0.02710(16) Uani 1 1 d . . .
N1D N 0.08082(17) 0.61074(18) 0.65213(15) 0.0313(9) Uani 1 1 d . . .
C1D C 0.0997(2) 0.5799(2) 0.60282(18) 0.0316(10) Uani 1 1 d . . .
N2D N 0.06081(17) 0.66922(17) 0.74978(15) 0.0304(8) Uani 1 1 d . . .
C2D C 0.1363(2) 0.6276(2) 0.57994(18) 0.0330(11) Uani 1 1 d . . .
N3D N -0.02806(16) 0.56534(16) 0.75715(14) 0.0253(8) Uani 1 1 d . . .
C3D C 0.1406(2) 0.6848(2) 0.61886(19) 0.0339(11) Uani 1 1 d . . .
N4D N 0.02541(16) 0.49909(16) 0.66716(14) 0.0274(8) Uani 1 1 d . . .
C4D C 0.1073(2) 0.6721(2) 0.66647(17) 0.0305(10) Uani 1 1 d . . .
N5D N 0.16188(17) 0.6216(2) 0.53033(16) 0.0360(9) Uani 1 1 d . . .
C5D C 0.0903(2) 0.7053(2) 0.71753(19) 0.0319(10) Uani 1 1 d . . .
N6D N 0.17020(19) 0.7384(2) 0.60959(17) 0.0413(10) Uani 1 1 d . . .
C6D C 0.0894(2) 0.7663(2) 0.7432(2) 0.0363(11) Uani 1 1 d . . .
N7D N 0.1146(2) 0.81898(19) 0.73001(17) 0.0454(10) Uani 1 1 d . . .
C7D C 0.0536(2) 0.7653(2) 0.79071(18) 0.0301(10) Uani 1 1 d . . .
N8D N 0.04309(18) 0.81515(17) 0.82363(15) 0.0329(9) Uani 1 1 d . . .
C8D C 0.0329(2) 0.7012(2) 0.79161(17) 0.0271(9) Uani 1 1 d . . .
C9D C -0.01346(19) 0.6724(2) 0.81938(17) 0.0251(9) Uani 1 1 d . . .
C10D C -0.03895(19) 0.60690(19) 0.80445(17) 0.0234(9) Uani 1 1 d . . .
C11D C -0.0818(2) 0.5736(2) 0.83519(17) 0.0274(9) Uani 1 1 d . . .
H11D H -0.0983 0.5910 0.8688 0.033 Uiso 1 1 calc R . .
C12D C -0.0945(2) 0.5124(2) 0.80728(18) 0.0279(9) Uani 1 1 d . . .
H12D H -0.1212 0.4794 0.8181 0.033 Uiso 1 1 calc R . .
C13D C -0.0601(2) 0.5068(2) 0.75853(18) 0.0285(10) Uani 1 1 d . . .
C14D C -0.0575(2) 0.4522(2) 0.71901(19) 0.0277(10) Uani 1 1 d . . .
C15D C -0.0192(2) 0.4492(2) 0.67405(18) 0.0295(10) Uani 1 1 d . . .
C16D C -0.0247(2) 0.3955(2) 0.62609(19) 0.0336(10) Uani 1 1 d . . .
H16D H -0.0506 0.3545 0.6211 0.040 Uiso 1 1 calc R . .
C17D C 0.0145(2) 0.4149(2) 0.58939(18) 0.0333(11) Uani 1 1 d . . .
H17D H 0.0207 0.3896 0.5536 0.040 Uiso 1 1 calc R . .
C18D C 0.0444(2) 0.4791(2) 0.61338(18) 0.0329(11) Uani 1 1 d . . .
C19D C 0.0822(2) 0.5170(2) 0.58421(17) 0.0298(10) Uani 1 1 d . . .
C20D C 0.1890(2) 0.6742(3) 0.5206(2) 0.0419(13) Uani 1 1 d . . .
C21D C 0.2110(3) 0.6685(3) 0.4606(2) 0.0496(14) Uani 1 1 d . . .
H21C H 0.2339 0.6375 0.4537 0.060 Uiso 1 1 calc R . .
H21D H 0.1725 0.6532 0.4290 0.060 Uiso 1 1 calc R . .
C22D C 0.2544(3) 0.7278(3) 0.4556(3) 0.0633(17) Uani 1 1 d . . .
H22C H 0.2571 0.7235 0.4135 0.076 Uiso 1 1 calc R . .
H22H H 0.2982 0.7362 0.4772 0.076 Uiso 1 1 calc R . .
C23D C 0.2302(3) 0.7812(3) 0.4806(2) 0.0600(16) Uani 1 1 d . . .
H23C H 0.1865 0.7730 0.4591 0.072 Uiso 1 1 calc R . .
H23H H 0.2588 0.8190 0.4752 0.072 Uiso 1 1 calc R . .
C24D C 0.2287(3) 0.7906(3) 0.5471(2) 0.0541(15) Uani 1 1 d . . .
H24C H 0.2734 0.8071 0.5694 0.065 Uiso 1 1 calc R . .
H24D H 0.2067 0.8214 0.5614 0.065 Uiso 1 1 calc R . .
C25D C 0.1950(2) 0.7323(3) 0.5591(2) 0.0431(12) Uani 1 1 d . . .
C26D C 0.1045(3) 0.8692(2) 0.7642(2) 0.0491(13) Uani 1 1 d . A .
C27D C 0.1345(4) 0.9286(3) 0.7517(4) 0.085(2) Uani 1 1 d . . .
H27C H 0.1127 0.9270 0.7127 0.102 Uiso 0.57(4) 1 calc PR A 1
H27D H 0.1803 0.9333 0.7494 0.102 Uiso 0.57(4) 1 calc PR A 1
H27E H 0.1814 0.9424 0.7667 0.102 Uiso 0.43(4) 1 calc PR A 2
H27F H 0.1284 0.9208 0.7082 0.102 Uiso 0.43(4) 1 calc PR A 2
C30D C 0.0571(3) 0.9246(2) 0.8489(2) 0.0516(14) Uani 1 1 d . . .
H30C H 0.0848 0.9378 0.8882 0.062 Uiso 0.57(4) 1 calc PR A 1
H30D H 0.0118 0.9134 0.8547 0.062 Uiso 0.57(4) 1 calc PR A 1
H30E H 0.0581 0.9233 0.8902 0.062 Uiso 0.43(4) 1 calc PR A 2
H30F H 0.0146 0.9267 0.8338 0.062 Uiso 0.43(4) 1 calc PR A 2
C31D C 0.0687(2) 0.8674(2) 0.8104(2) 0.0414(12) Uani 1 1 d . A .
C32D C -0.0406(2) 0.7112(2) 0.86328(18) 0.0278(9) Uani 1 1 d . . .
C33D C -0.0036(2) 0.7532(2) 0.91620(18) 0.0319(10) Uani 1 1 d . . .
H33D H 0.0395 0.7543 0.9270 0.038 Uiso 1 1 calc R . .
C34D C -0.0278(2) 0.7927(2) 0.95273(19) 0.0324(10) Uani 1 1 d . . .
H34D H -0.0011 0.8203 0.9886 0.039 Uiso 1 1 calc R . .
C35D C -0.0905(2) 0.7944(2) 0.93943(18) 0.0338(11) Uani 1 1 d . . .
C36D C -0.1281(2) 0.7520(3) 0.8869(2) 0.0436(13) Uani 1 1 d . . .
H36D H -0.1706 0.7520 0.8754 0.052 Uiso 1 1 calc R . .
C37D C -0.1042(2) 0.7099(2) 0.85108(19) 0.0367(11) Uani 1 1 d . . .
H37D H -0.1321 0.6793 0.8173 0.044 Uiso 1 1 calc R . .
C38D C -0.1150(3) 0.8417(3) 0.9795(2) 0.0514(14) Uani 1 1 d . . .
C39D C -0.1831(3) 0.8378(4) 0.9555(3) 0.075(2) Uani 1 1 d . . .
H39D H -0.1941 0.8726 0.9798 0.113 Uiso 1 1 calc R . .
H39E H -0.2133 0.7992 0.9566 0.113 Uiso 1 1 calc R . .
H39F H -0.1858 0.8391 0.9145 0.113 Uiso 1 1 calc R . .
C40D C -0.1125(4) 0.8350(4) 1.0419(2) 0.072(2) Uani 1 1 d . . .
H40D H -0.1381 0.8580 1.0637 0.109 Uiso 1 1 calc R . .
H40E H -0.0678 0.8512 1.0628 0.109 Uiso 1 1 calc R . .
H40F H -0.1299 0.7914 1.0392 0.109 Uiso 1 1 calc R . .
C41D C -0.0721(4) 0.9076(3) 0.9834(4) 0.085(2) Uani 1 1 d . . .
H41D H -0.0904 0.9380 1.0054 0.127 Uiso 1 1 calc R . .
H41E H -0.0703 0.9110 0.9434 0.127 Uiso 1 1 calc R . .
H41F H -0.0285 0.9150 1.0039 0.127 Uiso 1 1 calc R . .
C42D C -0.0966(2) 0.3925(2) 0.72398(18) 0.0296(10) Uani 1 1 d . . .
C43D C -0.1641(2) 0.3758(2) 0.71667(19) 0.0332(10) Uani 1 1 d . . .
H43D H -0.1854 0.4040 0.7104 0.040 Uiso 1 1 calc R . .
C44D C -0.1996(2) 0.3183(2) 0.7186(2) 0.0410(12) Uani 1 1 d . . .
H44D H -0.2450 0.3082 0.7140 0.049 Uiso 1 1 calc R . .
C45D C -0.1716(3) 0.2750(2) 0.72686(19) 0.0393(12) Uani 1 1 d . . .
C46D C -0.1041(3) 0.2928(2) 0.73559(19) 0.0399(12) Uani 1 1 d . . .
H46D H -0.0830 0.2648 0.7428 0.048 Uiso 1 1 calc R . .
C47D C -0.0673(2) 0.3502(2) 0.73402(18) 0.0347(11) Uani 1 1 d . . .
H47D H -0.0218 0.3606 0.7398 0.042 Uiso 1 1 calc R . .
C48D C -0.2127(3) 0.2109(2) 0.7257(2) 0.0473(13) Uani 1 1 d . . .
C49D C -0.2541(4) 0.1771(3) 0.6661(3) 0.085(2) Uani 1 1 d . . .
H49D H -0.2801 0.1362 0.6661 0.128 Uiso 1 1 calc R . .
H49E H -0.2268 0.1728 0.6359 0.128 Uiso 1 1 calc R . .
H49F H -0.2825 0.2001 0.6572 0.128 Uiso 1 1 calc R . .
C50D C -0.2500(5) 0.2154(4) 0.7751(4) 0.111(4) Uani 1 1 d . . .
H50D H -0.2600 0.1769 0.7854 0.167 Uiso 1 1 calc R . .
H50E H -0.2901 0.2228 0.7626 0.167 Uiso 1 1 calc R . .
H50F H -0.2244 0.2494 0.8097 0.167 Uiso 1 1 calc R . .
C51D C -0.1705(4) 0.1713(3) 0.7385(4) 0.087(2) Uani 1 1 d . . .
H51D H -0.1984 0.1307 0.7372 0.130 Uiso 1 1 calc R . .
H51E H -0.1436 0.1916 0.7778 0.130 Uiso 1 1 calc R . .
H51F H -0.1430 0.1667 0.7085 0.130 Uiso 1 1 calc R . .
C52D C 0.1007(2) 0.4865(2) 0.52693(17) 0.0318(10) Uani 1 1 d . . .
C53D C 0.1479(2) 0.4594(2) 0.52809(18) 0.0295(10) Uani 1 1 d . . .
H53D H 0.1668 0.4571 0.5647 0.035 Uiso 1 1 calc R . .
C54D C 0.1687(2) 0.4349(2) 0.47564(18) 0.0323(10) Uani 1 1 d . . .
H54D H 0.2005 0.4148 0.4769 0.039 Uiso 1 1 calc R . .
C55D C 0.1441(2) 0.4395(2) 0.42324(18) 0.0351(11) Uani 1 1 d . . .
C56D C 0.0981(3) 0.4685(3) 0.4223(2) 0.0443(12) Uani 1 1 d . . .
H56D H 0.0808 0.4725 0.3860 0.053 Uiso 1 1 calc R . .
C57D C 0.0765(2) 0.4920(3) 0.4736(2) 0.0457(13) Uani 1 1 d . . .
H57D H 0.0448 0.5120 0.4721 0.055 Uiso 1 1 calc R . .
C58D C 0.1669(3) 0.4143(3) 0.36499(19) 0.0437(13) Uani 1 1 d . . .
C59D C 0.2243(2) 0.3916(3) 0.3766(2) 0.0515(15) Uani 1 1 d . . .
H59D H 0.2368 0.3745 0.3389 0.077 Uiso 1 1 calc R . .
H59E H 0.2122 0.3598 0.3964 0.077 Uiso 1 1 calc R . .
H59F H 0.2605 0.4261 0.4020 0.077 Uiso 1 1 calc R . .
C60D C 0.1114(3) 0.3596(3) 0.3234(2) 0.0537(16) Uani 1 1 d . . .
H60D H 0.1197 0.3520 0.2827 0.081 Uiso 1 1 calc R . .
H60E H 0.0709 0.3692 0.3252 0.081 Uiso 1 1 calc R . .
H60F H 0.1083 0.3229 0.3358 0.081 Uiso 1 1 calc R . .
C61D C 0.1889(3) 0.4650(3) 0.3364(2) 0.0598(16) Uani 1 1 d . . .
H61D H 0.2044 0.4490 0.3000 0.090 Uiso 1 1 calc R . .
H61E H 0.2238 0.4993 0.3640 0.090 Uiso 1 1 calc R . .
H61F H 0.1528 0.4794 0.3268 0.090 Uiso 1 1 calc R . .
C28D C 0.1301(14) 0.9860(8) 0.8002(16) 0.078(8) Uani 0.57(4) 1 d P A 1
H28C H 0.1656 0.9972 0.8339 0.094 Uiso 0.57(4) 1 calc PR A 1
H28D H 0.1376 1.0208 0.7835 0.094 Uiso 0.57(4) 1 calc PR A 1
C29D C 0.0704(17) 0.9797(7) 0.8234(9) 0.078(7) Uani 0.57(4) 1 d P A 1
H29C H 0.0345 0.9727 0.7914 0.094 Uiso 0.57(4) 1 calc PR A 1
H29D H 0.0740 1.0178 0.8549 0.094 Uiso 0.57(4) 1 calc PR A 1
C28E C 0.112(2) 0.9821(9) 0.8461(17) 0.084(10) Uani 0.43(4) 1 d P A 2
H28E H 0.1545 0.9829 0.8655 0.101 Uiso 0.43(4) 1 calc PR A 2
H28F H 0.1040 1.0207 0.8659 0.101 Uiso 0.43(4) 1 calc PR A 2
C29E C 0.111(3) 0.974(2) 0.7753(16) 0.119(18) Uani 0.43(4) 1 d P A 2
H29E H 0.0668 0.9643 0.7549 0.143 Uiso 0.43(4) 1 calc PR A 2
H29F H 0.1378 1.0126 0.7699 0.143 Uiso 0.43(4) 1 calc PR A 2
C1 C 0.0391(4) 0.7717(4) 0.5817(3) 0.0766(19) Uani 1 1 d . . .
H1 H 0.0794 0.7799 0.6100 0.092 Uiso 1 1 calc R . .
Cl1A Cl -0.01020(9) 0.69573(11) 0.57160(8) 0.0918(6) Uani 1 1 d . . .
Cl2A Cl 0.05970(10) 0.77549(16) 0.51367(11) 0.1227(10) Uani 1 1 d . . .
Cl3A Cl 0.00059(14) 0.82247(16) 0.61199(17) 0.1539(13) Uani 1 1 d . . .
C2 C 0.3626(4) 0.2289(4) 0.9167(3) 0.085(2) Uani 1 1 d . . .
H2 H 0.3960 0.2184 0.9398 0.102 Uiso 1 1 calc R . .
Cl4A Cl 0.36136(12) 0.30270(12) 0.95334(9) 0.1006(7) Uani 1 1 d . . .
Cl5A Cl 0.37931(13) 0.22578(16) 0.84796(10) 0.1240(10) Uani 1 1 d . . .
Cl6A Cl 0.28420(13) 0.17805(18) 0.9143(2) 0.1647(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A N4A 1.890(3) . ?
Cu1A N2A 1.907(4) . ?
Cu1A N3A 1.908(4) . ?
Cu1A N1A 1.929(4) . ?
N1A C4A 1.356(6) . ?
N1A C1A 1.381(6) . ?
C1A C19A 1.404(6) . ?
C1A C2A 1.460(7) . ?
N2A C5A 1.350(7) . ?
N2A C8A 1.372(6) . ?
C2A N5A 1.344(6) . ?
C2A C3A 1.428(6) . ?
N3A C10A 1.375(6) . ?
N3A C13A 1.381(7) . ?
C3A N6A 1.321(6) . ?
C3A C4A 1.394(8) . ?
N4A C18A 1.375(6) . ?
N4A C15A 1.387(6) . ?
C4A C5A 1.421(7) . ?
N5A C20A 1.331(6) . ?
C5A C6A 1.475(7) . ?
N6A C25A 1.336(8) . ?
C6A N8A 1.319(8) . ?
C6A C7A 1.424(9) . ?
N7A C31A 1.343(8) . ?
N7A C7A 1.346(6) . ?
C7A C8A 1.458(7) . ?
N8A C26A 1.335(7) . ?
C8A C9A 1.365(8) . ?
C9A C10A 1.432(7) . ?
C9A C32A 1.501(7) . ?
C10A C11A 1.443(8) . ?
C11A C12A 1.395(7) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.446(7) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.414(7) . ?
C14A C15A 1.394(7) . ?
C14A C42A 1.480(7) . ?
C15A C16A 1.432(6) . ?
C16A C17A 1.346(7) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.438(6) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.436(7) . ?
C19A C52A 1.481(6) . ?
C20A C25A 1.400(8) . ?
C20A C21A 1.496(8) . ?
C21A C22A 1.507(8) . ?
C21A H21G 0.9900 . ?
C21A H21H 0.9900 . ?
C22A C23A 1.522(11) . ?
C22A H22F 0.9900 . ?
C22A H22G 0.9900 . ?
C23A C24A 1.488(13) . ?
C23A H23F 0.9900 . ?
C23A H23G 0.9900 . ?
C24A C25A 1.528(7) . ?
C24A H24G 0.9900 . ?
C24A H24H 0.9900 . ?
C26A C31A 1.399(9) . ?
C26A C27A 1.501(9) . ?
C27A C28A 1.535(9) . ?
C27A H27I 0.9900 . ?
C27A H27J 0.9900 . ?
C28A C29A 1.483(12) . ?
C28A H28I 0.9900 . ?
C28A H28J 0.9900 . ?
C29A C30A 1.517(11) . ?
C29A H29I 0.9900 . ?
C29A H29J 0.9900 . ?
C30A C31A 1.509(7) . ?
C30A H30I 0.9900 . ?
C30A H30J 0.9900 . ?
C32A C37A 1.368(7) . ?
C32A C33A 1.388(7) . ?
C33A C34A 1.387(8) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.377(8) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.385(7) . ?
C35A C38A 1.541(7) . ?
C36A C37A 1.375(6) . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.479(10) . ?
C38A C40A 1.539(8) . ?
C38A C41A 1.584(9) . ?
C39A H39J 0.9800 . ?
C39A H39K 0.9800 . ?
C39A H39L 0.9800 . ?
C40A H40J 0.9800 . ?
C40A H40K 0.9800 . ?
C40A H40L 0.9800 . ?
C41A H41J 0.9800 . ?
C41A H41K 0.9800 . ?
C41A H41L 0.9800 . ?
C42A C47A 1.387(7) . ?
C42A C43A 1.391(7) . ?
C43A C44A 1.375(8) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.401(8) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.414(8) . ?
C45A C48A 1.535(8) . ?
C46A C47A 1.373(7) . ?
C46A H46A 0.9500 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.495(9) . ?
C48A C51A 1.522(8) . ?
C48A C50A 1.552(9) . ?
C49A H49J 0.9800 . ?
C49A H49K 0.9800 . ?
C49A H49L 0.9800 . ?
C50A H50J 0.9800 . ?
C50A H50K 0.9800 . ?
C50A H50L 0.9800 . ?
C51A H51J 0.9800 . ?
C51A H51K 0.9800 . ?
C51A H51L 0.9800 . ?
C52A C57A 1.379(6) . ?
C52A C53A 1.400(6) . ?
C53A C54A 1.394(7) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.373(7) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.389(7) . ?
C55A C58A 1.536(7) . ?
C56A C57A 1.403(7) . ?
C56A H56A 0.9500 . ?
C57A H57A 0.9500 . ?
C58A C61A 1.487(11) . ?
C58A C60A 1.487(9) . ?
C58A C59A 1.514(10) . ?
C59A H59J 0.9800 . ?
C59A H59K 0.9800 . ?
C59A H59L 0.9800 . ?
C60A H60J 0.9800 . ?
C60A H60K 0.9800 . ?
C60A H60L 0.9800 . ?
C61A H61J 0.9800 . ?
C61A H61K 0.9800 . ?
C61A H61L 0.9800 . ?
Cu1B N4B 1.903(3) . ?
Cu1B N2B 1.904(3) . ?
Cu1B N3B 1.906(3) . ?
Cu1B N1B 1.917(3) . ?
N1B C4B 1.366(5) . ?
N1B C1B 1.404(5) . ?
C1B C19B 1.396(6) . ?
C1B C2B 1.450(6) . ?
N2B C8B 1.360(5) . ?
N2B C5B 1.375(5) . ?
C2B N5B 1.358(5) . ?
C2B C3B 1.397(6) . ?
N3B C10B 1.360(5) . ?
N3B C13B 1.383(5) . ?
C3B N6B 1.339(5) . ?
C3B C4B 1.439(5) . ?
N4B C18B 1.366(5) . ?
N4B C15B 1.385(5) . ?
C4B C5B 1.407(6) . ?
N5B C20B 1.338(6) . ?
C5B C6B 1.447(6) . ?
N6B C25B 1.343(5) . ?
C6B N7B 1.344(5) . ?
C6B C7B 1.436(6) . ?
N7B C26B 1.326(6) . ?
C7B N8B 1.325(5) . ?
C7B C8B 1.451(6) . ?
N8B C31B 1.334(5) . ?
C8B C9B 1.402(6) . ?
C9B C10B 1.428(6) . ?
C9B C32B 1.477(5) . ?
C10B C11B 1.442(6) . ?
C11B C12B 1.373(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.443(6) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.396(6) . ?
C14B C15B 1.424(6) . ?
C14B C42B 1.487(6) . ?
C15B C16B 1.410(6) . ?
C16B C17B 1.364(6) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.433(6) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.428(6) . ?
C19B C52B 1.480(5) . ?
C20B C25B 1.403(7) . ?
C20B C21B 1.534(6) . ?
C21B C22B 1.516(6) . ?
C21B H21E 0.9900 . ?
C21B H21F 0.9900 . ?
C22B C23B 1.524(7) . ?
C22B H22D 0.9900 . ?
C22B H22E 0.9900 . ?
C23B C24B 1.529(6) . ?
C23B H23D 0.9900 . ?
C23B H23E 0.9900 . ?
C24B C25B 1.518(6) . ?
C24B H24E 0.9900 . ?
C24B H24F 0.9900 . ?
C26B C31B 1.429(6) . ?
C26B C27B 1.502(6) . ?
C27B C28B 1.465(8) . ?
C27B H27G 0.9900 . ?
C27B H27H 0.9900 . ?
C28B C29B 1.371(9) . ?
C28B H28G 0.9900 . ?
C28B H28H 0.9900 . ?
C29B C30B 1.481(8) . ?
C29B H29G 0.9900 . ?
C29B H29H 0.9900 . ?
C30B C31B 1.503(6) . ?
C30B H30G 0.9900 . ?
C30B H30H 0.9900 . ?
C32B C33B 1.399(6) . ?
C32B C37B 1.407(6) . ?
C33B C34B 1.391(6) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.378(6) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.399(6) . ?
C35B C38B 1.530(6) . ?
C36B C37B 1.385(6) . ?
C36B H36B 0.9500 . ?
C37B H37B 0.9500 . ?
C38B C41B 1.513(7) . ?
C38B C40B 1.533(7) . ?
C38B C39B 1.563(7) . ?
C39B H39G 0.9800 . ?
C39B H39H 0.9800 . ?
C39B H39I 0.9800 . ?
C40B H40G 0.9800 . ?
C40B H40H 0.9800 . ?
C40B H40I 0.9800 . ?
C41B H41G 0.9800 . ?
C41B H41H 0.9800 . ?
C41B H41I 0.9800 . ?
C42B C43B 1.391(6) . ?
C42B C47B 1.398(6) . ?
C43B C44B 1.382(6) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.398(6) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.394(6) . ?
C45B C48B 1.537(6) . ?
C46B C47B 1.386(6) . ?
C46B H46B 0.9500 . ?
C47B H47B 0.9500 . ?
C48B C50B 1.499(7) . ?
C48B C49B 1.543(7) . ?
C48B C51B 1.558(8) . ?
C49B H49G 0.9800 . ?
C49B H49H 0.9800 . ?
C49B H49I 0.9800 . ?
C50B H50G 0.9800 . ?
C50B H50H 0.9800 . ?
C50B H50I 0.9800 . ?
C51B H51G 0.9800 . ?
C51B H51H 0.9800 . ?
C51B H51I 0.9800 . ?
C52B C53B 1.373(6) . ?
C52B C57B 1.414(6) . ?
C53B C54B 1.392(7) . ?
C53B H53B 0.9500 . ?
C54B C55B 1.392(7) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.380(7) . ?
C55B C58B 1.526(7) . ?
C56B C57B 1.364(6) . ?
C56B H56B 0.9500 . ?
C57B H57B 0.9500 . ?
C58B C60B 1.472(10) . ?
C58B C59B 1.515(9) . ?
C58B C61B 1.588(10) . ?
C59B H59G 0.9800 . ?
C59B H59H 0.9800 . ?
C59B H59I 0.9800 . ?
C60B H60G 0.9800 . ?
C60B H60H 0.9800 . ?
C60B H60I 0.9800 . ?
C61B H61G 0.9800 . ?
C61B H61H 0.9800 . ?
C61B H61I 0.9800 . ?
Cu1C N3C 1.890(3) . ?
Cu1C N4C 1.893(3) . ?
Cu1C N1C 1.909(3) . ?
Cu1C N2C 1.931(3) . ?
N1C C4C 1.357(5) . ?
N1C C1C 1.378(5) . ?
C1C C19C 1.374(6) . ?
C1C C2C 1.472(6) . ?
N2C C5C 1.358(5) . ?
N2C C8C 1.391(6) . ?
C2C N5C 1.350(5) . ?
C2C C3C 1.391(6) . ?
N3C C10C 1.372(5) . ?
N3C C13C 1.403(5) . ?
C3C N6C 1.350(5) . ?
C3C C4C 1.436(6) . ?
N4C C18C 1.384(5) . ?
N4C C15C 1.390(5) . ?
C4C C5C 1.403(6) . ?
N5C C20C 1.332(5) . ?
C5C C6C 1.463(6) . ?
N6C C25C 1.340(6) . ?
C6C N7C 1.346(5) . ?
C6C C7C 1.420(6) . ?
N7C C26C 1.340(5) . ?
C7C N8C 1.348(5) . ?
C7C C8C 1.483(6) . ?
N8C C31C 1.345(5) . ?
C8C C9C 1.359(6) . ?
C9C C10C 1.464(6) . ?
C9C C32C 1.491(6) . ?
C10C C11C 1.425(6) . ?
C11C C12C 1.359(6) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.420(6) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.402(6) . ?
C14C C15C 1.420(6) . ?
C14C C42C 1.488(6) . ?
C15C C16C 1.443(5) . ?
C16C C17C 1.339(6) . ?
C16C H16C 0.9500 . ?
C17C C18C 1.441(5) . ?
C17C H17C 0.9500 . ?
C18C C19C 1.440(6) . ?
C19C C52C 1.489(6) . ?
C20C C25C 1.434(6) . ?
C20C C21C 1.524(6) . ?
C21C C22C 1.479(7) . ?
C21C H21A 0.9900 . ?
C21C H21B 0.9900 . ?
C22C C23C 1.328(9) . ?
C22C H22A 0.9900 . ?
C22C H22B 0.9900 . ?
C23C C24C 1.463(8) . ?
C23C H23A 0.9900 . ?
C23C H23B 0.9900 . ?
C24C C25C 1.507(6) . ?
C24C H24A 0.9900 . ?
C24C H24B 0.9900 . ?
C26C C31C 1.412(7) . ?
C26C C27C 1.512(6) . ?
C27C C28C 1.516(7) . ?
C27C H27A 0.9900 . ?
C27C H27B 0.9900 . ?
C28C C29C 1.533(7) . ?
C28C H28A 0.9900 . ?
C28C H28B 0.9900 . ?
C29C C30C 1.522(6) . ?
C29C H29A 0.9900 . ?
C29C H29B 0.9900 . ?
C30C C31C 1.514(6) . ?
C30C H30A 0.9900 . ?
C30C H30B 0.9900 . ?
C32C C33C 1.385(6) . ?
C32C C37C 1.393(7) . ?
C33C C34C 1.372(6) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.383(7) . ?
C34C H34C 0.9500 . ?
C35C C36C 1.382(7) . ?
C35C C38C 1.553(7) . ?
C36C C37C 1.393(6) . ?
C36C H36C 0.9500 . ?
C37C H37C 0.9500 . ?
C38C C41C 1.403(11) . ?
C38C C40C 1.409(11) . ?
C38C C39C 1.663(13) . ?
C39C H39A 0.9800 . ?
C39C H39B 0.9800 . ?
C39C H39C 0.9800 . ?
C40C H40A 0.9800 . ?
C40C H40B 0.9800 . ?
C40C H40C 0.9800 . ?
C41C H41A 0.9800 . ?
C41C H41B 0.9800 . ?
C41C H41C 0.9800 . ?
C42C C43C 1.389(6) . ?
C42C C47C 1.412(6) . ?
C43C C44C 1.388(6) . ?
C43C H43C 0.9500 . ?
C44C C45C 1.394(6) . ?
C44C H44C 0.9500 . ?
C45C C46C 1.406(6) . ?
C45C C48C 1.533(6) . ?
C46C C47C 1.377(6) . ?
C46C H46C 0.9500 . ?
C47C H47C 0.9500 . ?
C48C C49C 1.516(7) . ?
C48C C50C 1.524(8) . ?
C48C C51C 1.535(8) . ?
C49C H49A 0.9800 . ?
C49C H49B 0.9800 . ?
C49C H49C 0.9800 . ?
C50C H50A 0.9800 . ?
C50C H50B 0.9800 . ?
C50C H50C 0.9800 . ?
C51C H51A 0.9800 . ?
C51C H51B 0.9800 . ?
C51C H51C 0.9800 . ?
C52C C53C 1.381(6) . ?
C52C C57C 1.391(6) . ?
C53C C54C 1.408(6) . ?
C53C H53C 0.9500 . ?
C54C C55C 1.379(6) . ?
C54C H54C 0.9500 . ?
C55C C56C 1.405(6) . ?
C55C C58C 1.527(6) . ?
C56C C57C 1.382(6) . ?
C56C H56C 0.9500 . ?
C57C H57C 0.9500 . ?
C58C C61C 1.508(9) . ?
C58C C60C 1.517(7) . ?
C58C C59C 1.533(9) . ?
C59C H59A 0.9800 . ?
C59C H59B 0.9800 . ?
C59C H59C 0.9800 . ?
C60C H60A 0.9800 . ?
C60C H60B 0.9800 . ?
C60C H60C 0.9800 . ?
C61C H61A 0.9800 . ?
C61C H61B 0.9800 . ?
C61C H61C 0.9800 . ?
Cu1D N3D 1.901(3) . ?
Cu1D N4D 1.910(4) . ?
Cu1D N1D 1.912(4) . ?
Cu1D N2D 1.925(4) . ?
N1D C4D 1.344(6) . ?
N1D C1D 1.375(6) . ?
C1D C19D 1.370(7) . ?
C1D C2D 1.457(7) . ?
N2D C5D 1.368(6) . ?
N2D C8D 1.384(6) . ?
C2D N5D 1.344(6) . ?
C2D C3D 1.400(7) . ?
N3D C10D 1.376(5) . ?
N3D C13D 1.383(6) . ?
C3D N6D 1.346(6) . ?
C3D C4D 1.456(6) . ?
N4D C15D 1.371(6) . ?
N4D C18D 1.387(6) . ?
C4D C5D 1.407(6) . ?
N5D C20D 1.317(7) . ?
C5D C6D 1.423(7) . ?
N6D C25D 1.354(6) . ?
C6D N7D 1.350(7) . ?
C6D C7D 1.436(6) . ?
N7D C26D 1.341(7) . ?
C7D N8D 1.329(6) . ?
C7D C8D 1.469(7) . ?
N8D C31D 1.344(6) . ?
C8D C9D 1.384(6) . ?
C9D C10D 1.432(6) . ?
C9D C32D 1.486(6) . ?
C10D C11D 1.437(6) . ?
C11D C12D 1.366(6) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.438(6) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.407(6) . ?
C14D C15D 1.421(6) . ?
C14D C42D 1.480(6) . ?
C15D C16D 1.437(6) . ?
C16D C17D 1.358(7) . ?
C16D H16D 0.9500 . ?
C17D C18D 1.414(7) . ?
C17D H17D 0.9500 . ?
C18D C19D 1.415(7) . ?
C19D C52D 1.514(6) . ?
C20D C25D 1.403(8) . ?
C20D C21D 1.534(7) . ?
C21D C22D 1.507(9) . ?
C21D H21C 0.9900 . ?
C21D H21D 0.9900 . ?
C22D C23D 1.509(10) . ?
C22D H22C 0.9900 . ?
C22D H22H 0.9900 . ?
C23D C24D 1.542(8) . ?
C23D H23C 0.9900 . ?
C23D H23H 0.9900 . ?
C24D C25D 1.493(8) . ?
C24D H24C 0.9900 . ?
C24D H24D 0.9900 . ?
C26D C31D 1.411(7) . ?
C26D C27D 1.502(8) . ?
C27D C29E 1.33(5) . ?
C27D C28D 1.57(2) . ?
C27D H27C 0.9900 . ?
C27D H27D 0.9900 . ?
C27D H27E 0.9900 . ?
C27D H27F 0.9900 . ?
C30D C31D 1.526(7) . ?
C30D C29D 1.551(18) . ?
C30D C28E 1.58(3) . ?
C30D H30C 0.9900 . ?
C30D H30D 0.9900 . ?
C30D H30E 0.9900 . ?
C30D H30F 0.9900 . ?
C32D C37D 1.392(7) . ?
C32D C33D 1.394(6) . ?
C33D C34D 1.360(7) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.399(7) . ?
C34D H34D 0.9500 . ?
C35D C36D 1.395(7) . ?
C35D C38D 1.526(7) . ?
C36D C37D 1.388(7) . ?
C36D H36D 0.9500 . ?
C37D H37D 0.9500 . ?
C38D C39D 1.522(9) . ?
C38D C40D 1.533(9) . ?
C38D C41D 1.559(10) . ?
C39D H39D 0.9800 . ?
C39D H39E 0.9800 . ?
C39D H39F 0.9800 . ?
C40D H40D 0.9800 . ?
C40D H40E 0.9800 . ?
C40D H40F 0.9800 . ?
C41D H41D 0.9800 . ?
C41D H41E 0.9800 . ?
C41D H41F 0.9800 . ?
C42D C47D 1.394(7) . ?
C42D C43D 1.407(7) . ?
C43D C44D 1.388(7) . ?
C43D H43D 0.9500 . ?
C44D C45D 1.381(7) . ?
C44D H44D 0.9500 . ?
C45D C46D 1.404(8) . ?
C45D C48D 1.532(7) . ?
C46D C47D 1.390(7) . ?
C46D H46D 0.9500 . ?
C47D H47D 0.9500 . ?
C48D C50D 1.491(9) . ?
C48D C49D 1.497(9) . ?
C48D C51D 1.555(10) . ?
C49D H49D 0.9800 . ?
C49D H49E 0.9800 . ?
C49D H49F 0.9800 . ?
C50D H50D 0.9800 . ?
C50D H50E 0.9800 . ?
C50D H50F 0.9800 . ?
C51D H51D 0.9800 . ?
C51D H51E 0.9800 . ?
C51D H51F 0.9800 . ?
C52D C53D 1.367(7) . ?
C52D C57D 1.380(7) . ?
C53D C54D 1.405(6) . ?
C53D H53D 0.9500 . ?
C54D C55D 1.356(6) . ?
C54D H54D 0.9500 . ?
C55D C56D 1.374(7) . ?
C55D C58D 1.545(6) . ?
C56D C57D 1.386(7) . ?
C56D H56D 0.9500 . ?
C57D H57D 0.9500 . ?
C58D C61D 1.523(9) . ?
C58D C59D 1.532(8) . ?
C58D C60D 1.541(8) . ?
C59D H59D 0.9800 . ?
C59D H59E 0.9800 . ?
C59D H59F 0.9800 . ?
C60D H60D 0.9800 . ?
C60D H60E 0.9800 . ?
C60D H60F 0.9800 . ?
C61D H61D 0.9800 . ?
C61D H61E 0.9800 . ?
C61D H61F 0.9800 . ?
C28D C29D 1.45(4) . ?
C28D H28C 0.9900 . ?
C28D H28D 0.9900 . ?
C29D H29C 0.9900 . ?
C29D H29D 0.9900 . ?
C28E C29E 1.64(5) . ?
C28E H28E 0.9900 . ?
C28E H28F 0.9900 . ?
C29E H29E 0.9900 . ?
C29E H29F 0.9900 . ?
C1 Cl3A 1.706(8) . ?
C1 Cl2A 1.738(7) . ?
C1 Cl1A 1.767(8) . ?
C1 H1 1.0000 . ?
C2 Cl5A 1.696(8) . ?
C2 Cl4A 1.748(8) . ?
C2 Cl6A 1.796(9) . ?
C2 H2 1.0000 . ?

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
N4A Cu1A N2A 162.67(16) . . ?
N4A Cu1A N3A 97.09(16) . . ?
N2A Cu1A N3A 90.65(17) . . ?
N4A Cu1A N1A 91.91(16) . . ?
N2A Cu1A N1A 82.11(17) . . ?
N3A Cu1A N1A 169.65(15) . . ?
C4A N1A C1A 108.9(4) . . ?
C4A N1A Cu1A 114.5(3) . . ?
C1A N1A Cu1A 130.2(3) . . ?
N1A C1A C19A 121.3(4) . . ?
N1A C1A C2A 106.7(3) . . ?
C19A C1A C2A 131.3(4) . . ?
C5A N2A C8A 112.5(4) . . ?
C5A N2A Cu1A 114.6(3) . . ?
C8A N2A Cu1A 132.3(4) . . ?
N5A C2A C3A 122.1(4) . . ?
N5A C2A C1A 131.2(4) . . ?
C3A C2A C1A 106.6(4) . . ?
C10A N3A C13A 108.6(4) . . ?
C10A N3A Cu1A 125.9(3) . . ?
C13A N3A Cu1A 123.1(3) . . ?
N6A C3A C4A 131.8(4) . . ?
N6A C3A C2A 122.4(5) . . ?
C4A C3A C2A 105.8(4) . . ?
C18A N4A C15A 107.3(3) . . ?
C18A N4A Cu1A 126.3(3) . . ?
C15A N4A Cu1A 124.6(3) . . ?
N1A C4A C3A 111.3(4) . . ?
N1A C4A C5A 112.5(5) . . ?
C3A C4A C5A 136.0(4) . . ?
C20A N5A C2A 114.7(4) . . ?
N2A C5A C4A 114.8(4) . . ?
N2A C5A C6A 107.2(5) . . ?
C4A C5A C6A 137.8(6) . . ?
C3A N6A C25A 115.0(4) . . ?
N8A C6A C7A 122.6(5) . . ?
N8A C6A C5A 131.2(6) . . ?
C7A C6A C5A 106.1(5) . . ?
C31A N7A C7A 115.3(5) . . ?
N7A C7A C6A 121.3(5) . . ?
N7A C7A C8A 131.5(6) . . ?
C6A C7A C8A 107.1(4) . . ?
C6A N8A C26A 116.0(5) . . ?
C9A C8A N2A 121.4(5) . . ?
C9A C8A C7A 131.8(5) . . ?
N2A C8A C7A 106.7(5) . . ?
C8A C9A C10A 122.5(4) . . ?
C8A C9A C32A 118.7(5) . . ?
C10A C9A C32A 118.8(5) . . ?
N3A C10A C9A 126.8(5) . . ?
N3A C10A C11A 108.9(4) . . ?
C9A C10A C11A 123.9(4) . . ?
C12A C11A C10A 106.8(4) . . ?
C12A C11A H11A 126.6 . . ?
C10A C11A H11A 126.6 . . ?
C11A C12A C13A 107.1(5) . . ?
C11A C12A H12A 126.4 . . ?
C13A C12A H12A 126.4 . . ?
N3A C13A C14A 125.4(5) . . ?
N3A C13A C12A 108.4(4) . . ?
C14A C13A C12A 125.8(5) . . ?
C15A C14A C13A 124.9(5) . . ?
C15A C14A C42A 119.1(4) . . ?
C13A C14A C42A 116.0(5) . . ?
N4A C15A C14A 124.2(4) . . ?
N4A C15A C16A 108.3(4) . . ?
C14A C15A C16A 127.5(4) . . ?
C17A C16A C15A 108.0(4) . . ?
C17A C16A H16A 126.0 . . ?
C15A C16A H16A 126.0 . . ?
C16A C17A C18A 107.7(4) . . ?
C16A C17A H17A 126.2 . . ?
C18A C17A H17A 126.2 . . ?
N4A C18A C19A 126.4(4) . . ?
N4A C18A C17A 108.6(4) . . ?
C19A C18A C17A 125.0(4) . . ?
C1A C19A C18A 122.2(4) . . ?
C1A C19A C52A 119.3(4) . . ?
C18A C19A C52A 118.1(4) . . ?
N5A C20A C25A 122.8(5) . . ?
N5A C20A C21A 116.0(5) . . ?
C25A C20A C21A 121.1(4) . . ?
C20A C21A C22A 114.2(5) . . ?
C20A C21A H21G 108.7 . . ?
C22A C21A H21G 108.7 . . ?
C20A C21A H21H 108.7 . . ?
C22A C21A H21H 108.7 . . ?
H21G C21A H21H 107.6 . . ?
C21A C22A C23A 111.6(6) . . ?
C21A C22A H22F 109.3 . . ?
C23A C22A H22F 109.3 . . ?
C21A C22A H22G 109.3 . . ?
C23A C22A H22G 109.3 . . ?
H22F C22A H22G 108.0 . . ?
C24A C23A C22A 112.2(8) . . ?
C24A C23A H23F 109.2 . . ?
C22A C23A H23F 109.2 . . ?
C24A C23A H23G 109.2 . . ?
C22A C23A H23G 109.2 . . ?
H23F C23A H23G 107.9 . . ?
C23A C24A C25A 112.2(6) . . ?
C23A C24A H24G 109.2 . . ?
C25A C24A H24G 109.2 . . ?
C23A C24A H24H 109.2 . . ?
C25A C24A H24H 109.2 . . ?
H24G C24A H24H 107.9 . . ?
N6A C25A C20A 123.0(4) . . ?
N6A C25A C24A 115.1(5) . . ?
C20A C25A C24A 121.7(6) . . ?
N8A C26A C31A 122.2(5) . . ?
N8A C26A C27A 118.3(6) . . ?
C31A C26A C27A 119.4(5) . . ?
C26A C27A C28A 112.8(6) . . ?
C26A C27A H27I 109.0 . . ?
C28A C27A H27I 109.0 . . ?
C26A C27A H27J 109.0 . . ?
C28A C27A H27J 109.0 . . ?
H27I C27A H27J 107.8 . . ?
C29A C28A C27A 110.1(6) . . ?
C29A C28A H28I 109.6 . . ?
C27A C28A H28I 109.6 . . ?
C29A C28A H28J 109.6 . . ?
C27A C28A H28J 109.6 . . ?
H28I C28A H28J 108.2 . . ?
C28A C29A C30A 110.1(5) . . ?
C28A C29A H29I 109.6 . . ?
C30A C29A H29I 109.6 . . ?
C28A C29A H29J 109.6 . . ?
C30A C29A H29J 109.6 . . ?
H29I C29A H29J 108.2 . . ?
C31A C30A C29A 113.5(6) . . ?
C31A C30A H30I 108.9 . . ?
C29A C30A H30I 108.9 . . ?
C31A C30A H30J 108.9 . . ?
C29A C30A H30J 108.9 . . ?
H30I C30A H30J 107.7 . . ?
N7A C31A C26A 122.6(4) . . ?
N7A C31A C30A 114.8(6) . . ?
C26A C31A C30A 122.4(6) . . ?
C37A C32A C33A 117.7(4) . . ?
C37A C32A C9A 121.2(4) . . ?
C33A C32A C9A 120.4(5) . . ?
C32A C33A C34A 120.4(5) . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A H33A 119.8 . . ?
C35A C34A C33A 122.0(5) . . ?
C35A C34A H34A 119.0 . . ?
C33A C34A H34A 119.0 . . ?
C34A C35A C36A 116.5(5) . . ?
C34A C35A C38A 119.7(5) . . ?
C36A C35A C38A 123.7(5) . . ?
C37A C36A C35A 121.9(4) . . ?
C37A C36A H36A 119.0 . . ?
C35A C36A H36A 119.0 . . ?
C32A C37A C36A 121.3(4) . . ?
C32A C37A H37A 119.3 . . ?
C36A C37A H37A 119.3 . . ?
C39A C38A C40A 108.6(5) . . ?
C39A C38A C35A 111.6(6) . . ?
C40A C38A C35A 110.7(4) . . ?
C39A C38A C41A 111.6(5) . . ?
C40A C38A C41A 107.7(6) . . ?
C35A C38A C41A 106.5(5) . . ?
C38A C39A H39J 109.5 . . ?
C38A C39A H39K 109.5 . . ?
H39J C39A H39K 109.5 . . ?
C38A C39A H39L 109.5 . . ?
H39J C39A H39L 109.5 . . ?
H39K C39A H39L 109.5 . . ?
C38A C40A H40J 109.5 . . ?
C38A C40A H40K 109.5 . . ?
H40J C40A H40K 109.5 . . ?
C38A C40A H40L 109.5 . . ?
H40J C40A H40L 109.5 . . ?
H40K C40A H40L 109.5 . . ?
C38A C41A H41J 109.5 . . ?
C38A C41A H41K 109.5 . . ?
H41J C41A H41K 109.5 . . ?
C38A C41A H41L 109.5 . . ?
H41J C41A H41L 109.5 . . ?
H41K C41A H41L 109.5 . . ?
C47A C42A C43A 116.8(4) . . ?
C47A C42A C14A 122.8(4) . . ?
C43A C42A C14A 120.3(4) . . ?
C44A C43A C42A 121.7(5) . . ?
C44A C43A H43A 119.2 . . ?
C42A C43A H43A 119.2 . . ?
C43A C44A C45A 122.4(5) . . ?
C43A C44A H44A 118.8 . . ?
C45A C44A H44A 118.8 . . ?
C44A C45A C46A 115.2(5) . . ?
C44A C45A C48A 124.1(5) . . ?
C46A C45A C48A 120.7(5) . . ?
C47A C46A C45A 121.9(5) . . ?
C47A C46A H46A 119.0 . . ?
C45A C46A H46A 119.0 . . ?
C46A C47A C42A 122.0(5) . . ?
C46A C47A H47A 119.0 . . ?
C42A C47A H47A 119.0 . . ?
C49A C48A C51A 113.9(7) . . ?
C49A C48A C45A 111.8(4) . . ?
C51A C48A C45A 108.9(5) . . ?
C49A C48A C50A 105.9(6) . . ?
C51A C48A C50A 105.0(5) . . ?
C45A C48A C50A 111.2(6) . . ?
C48A C49A H49J 109.5 . . ?
C48A C49A H49K 109.5 . . ?
H49J C49A H49K 109.5 . . ?
C48A C49A H49L 109.5 . . ?
H49J C49A H49L 109.5 . . ?
H49K C49A H49L 109.5 . . ?
C48A C50A H50J 109.5 . . ?
C48A C50A H50K 109.5 . . ?
H50J C50A H50K 109.5 . . ?
C48A C50A H50L 109.5 . . ?
H50J C50A H50L 109.5 . . ?
H50K C50A H50L 109.5 . . ?
C48A C51A H51J 109.5 . . ?
C48A C51A H51K 109.5 . . ?
H51J C51A H51K 109.5 . . ?
C48A C51A H51L 109.5 . . ?
H51J C51A H51L 109.5 . . ?
H51K C51A H51L 109.5 . . ?
C57A C52A C53A 118.1(4) . . ?
C57A C52A C19A 121.2(4) . . ?
C53A C52A C19A 120.6(4) . . ?
C54A C53A C52A 120.3(4) . . ?
C54A C53A H53A 119.9 . . ?
C52A C53A H53A 119.9 . . ?
C55A C54A C53A 122.2(5) . . ?
C55A C54A H54A 118.9 . . ?
C53A C54A H54A 118.9 . . ?
C54A C55A C56A 117.3(4) . . ?
C54A C55A C58A 121.8(5) . . ?
C56A C55A C58A 120.9(4) . . ?
C55A C56A C57A 121.5(4) . . ?
C55A C56A H56A 119.2 . . ?
C57A C56A H56A 119.2 . . ?
C52A C57A C56A 120.6(4) . . ?
C52A C57A H57A 119.7 . . ?
C56A C57A H57A 119.7 . . ?
C61A C58A C60A 109.8(10) . . ?
C61A C58A C59A 109.4(8) . . ?
C60A C58A C59A 107.3(7) . . ?
C61A C58A C55A 109.0(5) . . ?
C60A C58A C55A 108.9(4) . . ?
C59A C58A C55A 112.5(5) . . ?
C58A C59A H59J 109.5 . . ?
C58A C59A H59K 109.5 . . ?
H59J C59A H59K 109.5 . . ?
C58A C59A H59L 109.5 . . ?
H59J C59A H59L 109.5 . . ?
H59K C59A H59L 109.5 . . ?
C58A C60A H60J 109.5 . . ?
C58A C60A H60K 109.5 . . ?
H60J C60A H60K 109.5 . . ?
C58A C60A H60L 109.5 . . ?
H60J C60A H60L 109.5 . . ?
H60K C60A H60L 109.5 . . ?
C58A C61A H61J 109.5 . . ?
C58A C61A H61K 109.5 . . ?
H61J C61A H61K 109.5 . . ?
C58A C61A H61L 109.5 . . ?
H61J C61A H61L 109.5 . . ?
H61K C61A H61L 109.5 . . ?
N4B Cu1B N2B 167.62(14) . . ?
N4B Cu1B N3B 96.47(13) . . ?
N2B Cu1B N3B 90.89(13) . . ?
N4B Cu1B N1B 92.02(14) . . ?
N2B Cu1B N1B 82.52(14) . . ?
N3B Cu1B N1B 167.23(14) . . ?
C4B N1B C1B 110.7(3) . . ?
C4B N1B Cu1B 114.8(3) . . ?
C1B N1B Cu1B 131.3(3) . . ?
C19B C1B N1B 119.3(3) . . ?
C19B C1B C2B 135.0(3) . . ?
N1B C1B C2B 105.3(3) . . ?
C8B N2B C5B 111.7(3) . . ?
C8B N2B Cu1B 132.2(3) . . ?
C5B N2B Cu1B 114.4(3) . . ?
N5B C2B C3B 121.3(4) . . ?
N5B C2B C1B 130.1(4) . . ?
C3B C2B C1B 108.6(3) . . ?
C10B N3B C13B 108.1(3) . . ?
C10B N3B Cu1B 126.4(3) . . ?
C13B N3B Cu1B 123.8(2) . . ?
N6B C3B C2B 123.5(3) . . ?
N6B C3B C4B 129.5(4) . . ?
C2B C3B C4B 107.0(3) . . ?
C18B N4B C15B 107.8(3) . . ?
C18B N4B Cu1B 125.0(3) . . ?
C15B N4B Cu1B 124.4(2) . . ?
N1B C4B C5B 113.2(3) . . ?
N1B C4B C3B 107.9(3) . . ?
C5B C4B C3B 138.8(4) . . ?
C20B N5B C2B 115.2(4) . . ?
N2B C5B C4B 114.2(3) . . ?
N2B C5B C6B 106.5(3) . . ?
C4B C5B C6B 139.2(4) . . ?
C3B N6B C25B 114.9(4) . . ?
N7B C6B C7B 122.3(4) . . ?
N7B C6B C5B 130.0(3) . . ?
C7B C6B C5B 107.6(3) . . ?
C26B N7B C6B 115.2(3) . . ?
N8B C7B C6B 121.3(4) . . ?
N8B C7B C8B 133.1(4) . . ?
C6B C7B C8B 105.5(3) . . ?
C7B N8B C31B 116.7(3) . . ?
N2B C8B C9B 121.2(4) . . ?
N2B C8B C7B 107.9(3) . . ?
C9B C8B C7B 130.9(3) . . ?
C8B C9B C10B 122.0(3) . . ?
C8B C9B C32B 118.0(3) . . ?
C10B C9B C32B 120.0(3) . . ?
N3B C10B C9B 126.5(3) . . ?
N3B C10B C11B 109.4(3) . . ?
C9B C10B C11B 124.0(3) . . ?
C12B C11B C10B 106.8(3) . . ?
C12B C11B H11B 126.6 . . ?
C10B C11B H11B 126.6 . . ?
C11B C12B C13B 107.3(4) . . ?
C11B C12B H12B 126.3 . . ?
C13B C12B H12B 126.3 . . ?
N3B C13B C14B 125.6(3) . . ?
N3B C13B C12B 108.3(3) . . ?
C14B C13B C12B 125.9(4) . . ?
C13B C14B C15B 124.3(4) . . ?
C13B C14B C42B 118.4(3) . . ?
C15B C14B C42B 117.3(4) . . ?
N4B C15B C16B 108.6(3) . . ?
N4B C15B C14B 123.9(4) . . ?
C16B C15B C14B 127.5(4) . . ?
C17B C16B C15B 107.9(4) . . ?
C17B C16B H16B 126.1 . . ?
C15B C16B H16B 126.1 . . ?
C16B C17B C18B 107.3(4) . . ?
C16B C17B H17B 126.4 . . ?
C18B C17B H17B 126.4 . . ?
N4B C18B C19B 127.3(4) . . ?
N4B C18B C17B 108.4(4) . . ?
C19B C18B C17B 124.1(4) . . ?
C1B C19B C18B 123.2(3) . . ?
C1B C19B C52B 120.3(3) . . ?
C18B C19B C52B 116.4(3) . . ?
N5B C20B C25B 122.8(4) . . ?
N5B C20B C21B 116.0(4) . . ?
C25B C20B C21B 121.1(4) . . ?
C22B C21B C20B 113.4(4) . . ?
C22B C21B H21E 108.9 . . ?
C20B C21B H21E 108.9 . . ?
C22B C21B H21F 108.9 . . ?
C20B C21B H21F 108.9 . . ?
H21E C21B H21F 107.7 . . ?
C21B C22B C23B 111.1(3) . . ?
C21B C22B H22D 109.4 . . ?
C23B C22B H22D 109.4 . . ?
C21B C22B H22E 109.4 . . ?
C23B C22B H22E 109.4 . . ?
H22D C22B H22E 108.0 . . ?
C22B C23B C24B 111.1(4) . . ?
C22B C23B H23D 109.4 . . ?
C24B C23B H23D 109.4 . . ?
C22B C23B H23E 109.4 . . ?
C24B C23B H23E 109.4 . . ?
H23D C23B H23E 108.0 . . ?
C25B C24B C23B 112.3(4) . . ?
C25B C24B H24E 109.1 . . ?
C23B C24B H24E 109.1 . . ?
C25B C24B H24F 109.1 . . ?
C23B C24B H24F 109.1 . . ?
H24E C24B H24F 107.9 . . ?
N6B C25B C20B 122.1(4) . . ?
N6B C25B C24B 116.2(4) . . ?
C20B C25B C24B 121.6(4) . . ?
N7B C26B C31B 122.7(4) . . ?
N7B C26B C27B 117.5(4) . . ?
C31B C26B C27B 119.7(4) . . ?
C28B C27B C26B 115.2(4) . . ?
C28B C27B H27G 108.5 . . ?
C26B C27B H27G 108.5 . . ?
C28B C27B H27H 108.5 . . ?
C26B C27B H27H 108.5 . . ?
H27G C27B H27H 107.5 . . ?
C29B C28B C27B 120.3(6) . . ?
C29B C28B H28G 107.2 . . ?
C27B C28B H28G 107.2 . . ?
C29B C28B H28H 107.2 . . ?
C27B C28B H28H 107.2 . . ?
H28G C28B H28H 106.9 . . ?
C28B C29B C30B 120.6(6) . . ?
C28B C29B H29G 107.2 . . ?
C30B C29B H29G 107.2 . . ?
C28B C29B H29H 107.2 . . ?
C30B C29B H29H 107.2 . . ?
H29G C29B H29H 106.8 . . ?
C29B C30B C31B 115.1(4) . . ?
C29B C30B H30G 108.5 . . ?
C31B C30B H30G 108.5 . . ?
C29B C30B H30H 108.5 . . ?
C31B C30B H30H 108.5 . . ?
H30G C30B H30H 107.5 . . ?
N8B C31B C26B 121.5(4) . . ?
N8B C31B C30B 117.0(4) . . ?
C26B C31B C30B 121.3(4) . . ?
C33B C32B C37B 117.2(3) . . ?
C33B C32B C9B 123.1(3) . . ?
C37B C32B C9B 119.8(4) . . ?
C34B C33B C32B 122.0(4) . . ?
C34B C33B H33B 119.0 . . ?
C32B C33B H33B 119.0 . . ?
C35B C34B C33B 120.9(4) . . ?
C35B C34B H34B 119.6 . . ?
C33B C34B H34B 119.6 . . ?
C34B C35B C36B 117.3(4) . . ?
C34B C35B C38B 122.7(4) . . ?
C36B C35B C38B 120.0(4) . . ?
C37B C36B C35B 122.7(4) . . ?
C37B C36B H36B 118.6 . . ?
C35B C36B H36B 118.6 . . ?
C36B C37B C32B 119.8(4) . . ?
C36B C37B H37B 120.1 . . ?
C32B C37B H37B 120.1 . . ?
C41B C38B C35B 110.5(4) . . ?
C41B C38B C40B 108.6(4) . . ?
C35B C38B C40B 112.3(4) . . ?
C41B C38B C39B 110.1(4) . . ?
C35B C38B C39B 109.1(4) . . ?
C40B C38B C39B 106.2(4) . . ?
C38B C39B H39G 109.5 . . ?
C38B C39B H39H 109.5 . . ?
H39G C39B H39H 109.5 . . ?
C38B C39B H39I 109.5 . . ?
H39G C39B H39I 109.5 . . ?
H39H C39B H39I 109.5 . . ?
C38B C40B H40G 109.5 . . ?
C38B C40B H40H 109.5 . . ?
H40G C40B H40H 109.5 . . ?
C38B C40B H40I 109.5 . . ?
H40G C40B H40I 109.5 . . ?
H40H C40B H40I 109.5 . . ?
C38B C41B H41G 109.5 . . ?
C38B C41B H41H 109.5 . . ?
H41G C41B H41H 109.5 . . ?
C38B C41B H41I 109.5 . . ?
H41G C41B H41I 109.5 . . ?
H41H C41B H41I 109.5 . . ?
C43B C42B C47B 116.4(4) . . ?
C43B C42B C14B 121.5(4) . . ?
C47B C42B C14B 122.1(4) . . ?
C44B C43B C42B 122.1(4) . . ?
C44B C43B H43B 118.9 . . ?
C42B C43B H43B 118.9 . . ?
C43B C44B C45B 121.8(4) . . ?
C43B C44B H44B 119.1 . . ?
C45B C44B H44B 119.1 . . ?
C46B C45B C44B 116.1(4) . . ?
C46B C45B C48B 122.6(4) . . ?
C44B C45B C48B 121.3(4) . . ?
C47B C46B C45B 122.2(4) . . ?
C47B C46B H46B 118.9 . . ?
C45B C46B H46B 118.9 . . ?
C46B C47B C42B 121.4(4) . . ?
C46B C47B H47B 119.3 . . ?
C42B C47B H47B 119.3 . . ?
C50B C48B C45B 113.5(4) . . ?
C50B C48B C49B 109.0(4) . . ?
C45B C48B C49B 108.3(4) . . ?
C50B C48B C51B 108.4(4) . . ?
C45B C48B C51B 108.7(4) . . ?
C49B C48B C51B 108.9(5) . . ?
C48B C49B H49G 109.5 . . ?
C48B C49B H49H 109.5 . . ?
H49G C49B H49H 109.5 . . ?
C48B C49B H49I 109.5 . . ?
H49G C49B H49I 109.5 . . ?
H49H C49B H49I 109.5 . . ?
C48B C50B H50G 109.5 . . ?
C48B C50B H50H 109.5 . . ?
H50G C50B H50H 109.5 . . ?
C48B C50B H50I 109.5 . . ?
H50G C50B H50I 109.5 . . ?
H50H C50B H50I 109.5 . . ?
C48B C51B H51G 109.5 . . ?
C48B C51B H51H 109.5 . . ?
H51G C51B H51H 109.5 . . ?
C48B C51B H51I 109.5 . . ?
H51G C51B H51I 109.5 . . ?
H51H C51B H51I 109.5 . . ?
C53B C52B C57B 117.3(4) . . ?
C53B C52B C19B 119.3(4) . . ?
C57B C52B C19B 123.4(4) . . ?
C52B C53B C54B 122.0(4) . . ?
C52B C53B H53B 119.0 . . ?
C54B C53B H53B 119.0 . . ?
C53B C54B C55B 120.4(4) . . ?
C53B C54B H54B 119.8 . . ?
C55B C54B H54B 119.8 . . ?
C56B C55B C54B 117.2(4) . . ?
C56B C55B C58B 120.4(4) . . ?
C54B C55B C58B 122.4(4) . . ?
C57B C56B C55B 123.0(4) . . ?
C57B C56B H56B 118.5 . . ?
C55B C56B H56B 118.5 . . ?
C56B C57B C52B 120.1(4) . . ?
C56B C57B H57B 120.0 . . ?
C52B C57B H57B 120.0 . . ?
C60B C58B C59B 109.9(6) . . ?
C60B C58B C55B 110.4(5) . . ?
C59B C58B C55B 112.7(5) . . ?
C60B C58B C61B 111.5(7) . . ?
C59B C58B C61B 104.0(5) . . ?
C55B C58B C61B 108.2(5) . . ?
C58B C59B H59G 109.5 . . ?
C58B C59B H59H 109.5 . . ?
H59G C59B H59H 109.5 . . ?
C58B C59B H59I 109.5 . . ?
H59G C59B H59I 109.5 . . ?
H59H C59B H59I 109.5 . . ?
C58B C60B H60G 109.5 . . ?
C58B C60B H60H 109.5 . . ?
H60G C60B H60H 109.5 . . ?
C58B C60B H60I 109.5 . . ?
H60G C60B H60I 109.5 . . ?
H60H C60B H60I 109.5 . . ?
C58B C61B H61G 109.5 . . ?
C58B C61B H61H 109.5 . . ?
H61G C61B H61H 109.5 . . ?
C58B C61B H61I 109.5 . . ?
H61G C61B H61I 109.5 . . ?
H61H C61B H61I 109.5 . . ?
N3C Cu1C N4C 97.21(14) . . ?
N3C Cu1C N1C 167.21(14) . . ?
N4C Cu1C N1C 90.93(14) . . ?
N3C Cu1C N2C 91.40(14) . . ?
N4C Cu1C N2C 167.20(15) . . ?
N1C Cu1C N2C 82.35(14) . . ?
C4C N1C C1C 112.4(3) . . ?
C4C N1C Cu1C 115.3(3) . . ?
C1C N1C Cu1C 130.7(3) . . ?
C19C C1C N1C 123.5(3) . . ?
C19C C1C C2C 131.7(4) . . ?
N1C C1C C2C 104.8(3) . . ?
C5C N2C C8C 113.2(3) . . ?
C5C N2C Cu1C 113.0(3) . . ?
C8C N2C Cu1C 130.4(3) . . ?
N5C C2C C3C 122.9(4) . . ?
N5C C2C C1C 129.9(3) . . ?
C3C C2C C1C 107.2(3) . . ?
C10C N3C C13C 106.7(3) . . ?
C10C N3C Cu1C 126.2(3) . . ?
C13C N3C Cu1C 123.9(3) . . ?
N6C C3C C2C 122.5(4) . . ?
N6C C3C C4C 129.4(4) . . ?
C2C C3C C4C 108.1(4) . . ?
C18C N4C C15C 106.8(3) . . ?
C18C N4C Cu1C 127.2(3) . . ?
C15C N4C Cu1C 124.1(3) . . ?
N1C C4C C5C 113.0(4) . . ?
N1C C4C C3C 106.7(4) . . ?
C5C C4C C3C 140.3(4) . . ?
C20C N5C C2C 114.7(3) . . ?
N2C C5C C4C 115.7(3) . . ?
N2C C5C C6C 107.1(3) . . ?
C4C C5C C6C 136.9(4) . . ?
C25C N6C C3C 115.3(4) . . ?
N7C C6C C7C 123.9(4) . . ?
N7C C6C C5C 129.2(4) . . ?
C7C C6C C5C 106.9(3) . . ?
C26C N7C C6C 113.7(4) . . ?
N8C C7C C6C 121.7(4) . . ?
N8C C7C C8C 130.6(4) . . ?
C6C C7C C8C 107.6(4) . . ?
C31C N8C C7C 114.4(4) . . ?
C9C C8C N2C 121.9(4) . . ?
C9C C8C C7C 133.3(4) . . ?
N2C C8C C7C 104.7(4) . . ?
C8C C9C C10C 122.0(4) . . ?
C8C C9C C32C 123.5(4) . . ?
C10C C9C C32C 114.5(4) . . ?
N3C C10C C11C 109.5(4) . . ?
N3C C10C C9C 126.0(4) . . ?
C11C C10C C9C 124.5(4) . . ?
C12C C11C C10C 107.3(4) . . ?
C12C C11C H11C 126.3 . . ?
C10C C11C H11C 126.3 . . ?
C11C C12C C13C 108.2(4) . . ?
C11C C12C H12C 125.9 . . ?
C13C C12C H12C 125.9 . . ?
C14C C13C N3C 123.9(4) . . ?
C14C C13C C12C 127.7(4) . . ?
N3C C13C C12C 108.3(4) . . ?
C13C C14C C15C 124.9(4) . . ?
C13C C14C C42C 118.0(4) . . ?
C15C C14C C42C 117.1(3) . . ?
N4C C15C C14C 124.2(3) . . ?
N4C C15C C16C 108.6(3) . . ?
C14C C15C C16C 127.2(4) . . ?
C17C C16C C15C 107.7(3) . . ?
C17C C16C H16C 126.1 . . ?
C15C C16C H16C 126.1 . . ?
C16C C17C C18C 108.1(4) . . ?
C16C C17C H17C 125.9 . . ?
C18C C17C H17C 125.9 . . ?
N4C C18C C19C 125.7(3) . . ?
N4C C18C C17C 108.6(3) . . ?
C19C C18C C17C 125.7(4) . . ?
C1C C19C C18C 121.1(4) . . ?
C1C C19C C52C 120.2(3) . . ?
C18C C19C C52C 118.7(3) . . ?
N5C C20C C25C 122.5(4) . . ?
N5C C20C C21C 116.6(4) . . ?
C25C C20C C21C 120.9(4) . . ?
C22C C21C C20C 113.4(4) . . ?
C22C C21C H21A 108.9 . . ?
C20C C21C H21A 108.9 . . ?
C22C C21C H21B 108.9 . . ?
C20C C21C H21B 108.9 . . ?
H21A C21C H21B 107.7 . . ?
C23C C22C C21C 124.0(6) . . ?
C23C C22C H22A 106.3 . . ?
C21C C22C H22A 106.3 . . ?
C23C C22C H22B 106.3 . . ?
C21C C22C H22B 106.3 . . ?
H22A C22C H22B 106.4 . . ?
C22C C23C C24C 121.8(6) . . ?
C22C C23C H23A 106.9 . . ?
C24C C23C H23A 106.9 . . ?
C22C C23C H23B 106.9 . . ?
C24C C23C H23B 106.9 . . ?
H23A C23C H23B 106.7 . . ?
C23C C24C C25C 113.9(4) . . ?
C23C C24C H24A 108.8 . . ?
C25C C24C H24A 108.8 . . ?
C23C C24C H24B 108.8 . . ?
C25C C24C H24B 108.8 . . ?
H24A C24C H24B 107.7 . . ?
N6C C25C C20C 121.4(4) . . ?
N6C C25C C24C 118.1(4) . . ?
C20C C25C C24C 120.4(4) . . ?
N7C C26C C31C 123.0(4) . . ?
N7C C26C C27C 115.7(4) . . ?
C31C C26C C27C 121.4(4) . . ?
C26C C27C C28C 113.0(4) . . ?
C26C C27C H27A 109.0 . . ?
C28C C27C H27A 109.0 . . ?
C26C C27C H27B 109.0 . . ?
C28C C27C H27B 109.0 . . ?
H27A C27C H27B 107.8 . . ?
C27C C28C C29C 110.9(4) . . ?
C27C C28C H28A 109.5 . . ?
C29C C28C H28A 109.5 . . ?
C27C C28C H28B 109.5 . . ?
C29C C28C H28B 109.5 . . ?
H28A C28C H28B 108.0 . . ?
C30C C29C C28C 110.1(4) . . ?
C30C C29C H29A 109.6 . . ?
C28C C29C H29A 109.6 . . ?
C30C C29C H29B 109.6 . . ?
C28C C29C H29B 109.6 . . ?
H29A C29C H29B 108.1 . . ?
C31C C30C C29C 113.8(4) . . ?
C31C C30C H30A 108.8 . . ?
C29C C30C H30A 108.8 . . ?
C31C C30C H30B 108.8 . . ?
C29C C30C H30B 108.8 . . ?
H30A C30C H30B 107.7 . . ?
N8C C31C C26C 123.2(4) . . ?
N8C C31C C30C 115.8(4) . . ?
C26C C31C C30C 120.9(4) . . ?
C33C C32C C37C 117.3(4) . . ?
C33C C32C C9C 123.6(4) . . ?
C37C C32C C9C 119.0(4) . . ?
C34C C33C C32C 120.9(5) . . ?
C34C C33C H33C 119.5 . . ?
C32C C33C H33C 119.5 . . ?
C33C C34C C35C 122.5(4) . . ?
C33C C34C H34C 118.7 . . ?
C35C C34C H34C 118.7 . . ?
C36C C35C C34C 117.0(4) . . ?
C36C C35C C38C 121.8(5) . . ?
C34C C35C C38C 121.2(5) . . ?
C35C C36C C37C 121.1(5) . . ?
C35C C36C H36C 119.5 . . ?
C37C C36C H36C 119.5 . . ?
C32C C37C C36C 121.2(4) . . ?
C32C C37C H37C 119.4 . . ?
C36C C37C H37C 119.4 . . ?
C41C C38C C40C 123.3(8) . . ?
C41C C38C C35C 114.2(5) . . ?
C40C C38C C35C 112.9(6) . . ?
C41C C38C C39C 97.8(8) . . ?
C40C C38C C39C 98.9(8) . . ?
C35C C38C C39C 105.0(6) . . ?
C38C C39C H39A 109.5 . . ?
C38C C39C H39B 109.5 . . ?
H39A C39C H39B 109.5 . . ?
C38C C39C H39C 109.5 . . ?
H39A C39C H39C 109.5 . . ?
H39B C39C H39C 109.5 . . ?
C38C C40C H40A 109.5 . . ?
C38C C40C H40B 109.5 . . ?
H40A C40C H40B 109.5 . . ?
C38C C40C H40C 109.5 . . ?
H40A C40C H40C 109.5 . . ?
H40B C40C H40C 109.5 . . ?
C38C C41C H41A 109.5 . . ?
C38C C41C H41B 109.5 . . ?
H41A C41C H41B 109.5 . . ?
C38C C41C H41C 109.5 . . ?
H41A C41C H41C 109.5 . . ?
H41B C41C H41C 109.5 . . ?
C43C C42C C47C 117.5(4) . . ?
C43C C42C C14C 122.3(4) . . ?
C47C C42C C14C 120.2(4) . . ?
C44C C43C C42C 121.5(4) . . ?
C44C C43C H43C 119.2 . . ?
C42C C43C H43C 119.2 . . ?
C43C C44C C45C 121.5(4) . . ?
C43C C44C H44C 119.3 . . ?
C45C C44C H44C 119.3 . . ?
C44C C45C C46C 116.8(4) . . ?
C44C C45C C48C 123.0(4) . . ?
C46C C45C C48C 120.3(4) . . ?
C47C C46C C45C 122.1(4) . . ?
C47C C46C H46C 118.9 . . ?
C45C C46C H46C 118.9 . . ?
C46C C47C C42C 120.5(4) . . ?
C46C C47C H47C 119.7 . . ?
C42C C47C H47C 119.7 . . ?
C49C C48C C50C 109.5(4) . . ?
C49C C48C C45C 110.4(4) . . ?
C50C C48C C45C 108.3(4) . . ?
C49C C48C C51C 108.2(4) . . ?
C50C C48C C51C 108.0(5) . . ?
C45C C48C C51C 112.4(4) . . ?
C48C C49C H49A 109.5 . . ?
C48C C49C H49B 109.5 . . ?
H49A C49C H49B 109.5 . . ?
C48C C49C H49C 109.5 . . ?
H49A C49C H49C 109.5 . . ?
H49B C49C H49C 109.5 . . ?
C48C C50C H50A 109.5 . . ?
C48C C50C H50B 109.5 . . ?
H50A C50C H50B 109.5 . . ?
C48C C50C H50C 109.5 . . ?
H50A C50C H50C 109.5 . . ?
H50B C50C H50C 109.5 . . ?
C48C C51C H51A 109.5 . . ?
C48C C51C H51B 109.5 . . ?
H51A C51C H51B 109.5 . . ?
C48C C51C H51C 109.5 . . ?
H51A C51C H51C 109.5 . . ?
H51B C51C H51C 109.5 . . ?
C53C C52C C57C 118.9(4) . . ?
C53C C52C C19C 122.1(4) . . ?
C57C C52C C19C 119.0(4) . . ?
C52C C53C C54C 119.4(4) . . ?
C52C C53C H53C 120.3 . . ?
C54C C53C H53C 120.3 . . ?
C55C C54C C53C 122.5(4) . . ?
C55C C54C H54C 118.7 . . ?
C53C C54C H54C 118.7 . . ?
C54C C55C C56C 116.9(4) . . ?
C54C C55C C58C 123.2(4) . . ?
C56C C55C C58C 119.9(4) . . ?
C57C C56C C55C 121.2(4) . . ?
C57C C56C H56C 119.4 . . ?
C55C C56C H56C 119.4 . . ?
C56C C57C C52C 121.1(4) . . ?
C56C C57C H57C 119.5 . . ?
C52C C57C H57C 119.5 . . ?
C61C C58C C60C 105.8(6) . . ?
C61C C58C C55C 110.1(4) . . ?
C60C C58C C55C 112.2(4) . . ?
C61C C58C C59C 114.3(7) . . ?
C60C C58C C59C 107.8(4) . . ?
C55C C58C C59C 106.8(5) . . ?
C58C C59C H59A 109.5 . . ?
C58C C59C H59B 109.5 . . ?
H59A C59C H59B 109.5 . . ?
C58C C59C H59C 109.5 . . ?
H59A C59C H59C 109.5 . . ?
H59B C59C H59C 109.5 . . ?
C58C C60C H60A 109.5 . . ?
C58C C60C H60B 109.5 . . ?
H60A C60C H60B 109.5 . . ?
C58C C60C H60C 109.5 . . ?
H60A C60C H60C 109.5 . . ?
H60B C60C H60C 109.5 . . ?
C58C C61C H61A 109.5 . . ?
C58C C61C H61B 109.5 . . ?
H61A C61C H61B 109.5 . . ?
C58C C61C H61C 109.5 . . ?
H61A C61C H61C 109.5 . . ?
H61B C61C H61C 109.5 . . ?
N3D Cu1D N4D 97.05(15) . . ?
N3D Cu1D N1D 162.96(16) . . ?
N4D Cu1D N1D 90.97(15) . . ?
N3D Cu1D N2D 91.81(15) . . ?
N4D Cu1D N2D 169.36(15) . . ?
N1D Cu1D N2D 82.08(15) . . ?
C4D N1D C1D 112.6(4) . . ?
C4D N1D Cu1D 115.0(3) . . ?
C1D N1D Cu1D 131.7(3) . . ?
C19D C1D N1D 121.2(4) . . ?
C19D C1D C2D 133.5(4) . . ?
N1D C1D C2D 105.3(4) . . ?
C5D N2D C8D 110.9(4) . . ?
C5D N2D Cu1D 113.8(3) . . ?
C8D N2D Cu1D 129.0(3) . . ?
N5D C2D C3D 122.9(4) . . ?
N5D C2D C1D 129.0(4) . . ?
C3D C2D C1D 108.0(4) . . ?
C10D N3D C13D 108.0(3) . . ?
C10D N3D Cu1D 126.6(3) . . ?
C13D N3D Cu1D 123.9(3) . . ?
N6D C3D C2D 122.9(4) . . ?
N6D C3D C4D 130.7(4) . . ?
C2D C3D C4D 106.4(4) . . ?
C15D N4D C18D 106.8(4) . . ?
C15D N4D Cu1D 124.1(3) . . ?
C18D N4D Cu1D 125.8(3) . . ?
N1D C4D C5D 114.4(4) . . ?
N1D C4D C3D 107.2(4) . . ?
C5D C4D C3D 138.0(5) . . ?
C20D N5D C2D 113.8(4) . . ?
N2D C5D C4D 113.4(4) . . ?
N2D C5D C6D 108.6(4) . . ?
C4D C5D C6D 137.7(4) . . ?
C3D N6D C25D 114.1(4) . . ?
N7D C6D C5D 131.8(4) . . ?
N7D C6D C7D 120.9(4) . . ?
C5D C6D C7D 107.2(4) . . ?
C26D N7D C6D 115.9(4) . . ?
N8D C7D C6D 122.6(4) . . ?
N8D C7D C8D 131.2(4) . . ?
C6D C7D C8D 106.1(4) . . ?
C7D N8D C31D 115.9(4) . . ?
N2D C8D C9D 122.9(4) . . ?
N2D C8D C7D 106.5(3) . . ?
C9D C8D C7D 129.7(4) . . ?
C8D C9D C10D 122.3(4) . . ?
C8D C9D C32D 118.4(4) . . ?
C10D C9D C32D 119.1(4) . . ?
N3D C10D C9D 125.6(4) . . ?
N3D C10D C11D 108.6(4) . . ?
C9D C10D C11D 125.7(4) . . ?
C12D C11D C10D 107.5(4) . . ?
C12D C11D H11D 126.3 . . ?
C10D C11D H11D 126.3 . . ?
C11D C12D C13D 107.6(4) . . ?
C11D C12D H12D 126.2 . . ?
C13D C12D H12D 126.2 . . ?
N3D C13D C14D 124.6(4) . . ?
N3D C13D C12D 108.3(4) . . ?
C14D C13D C12D 127.1(4) . . ?
C13D C14D C15D 125.0(4) . . ?
C13D C14D C42D 118.8(4) . . ?
C15D C14D C42D 116.1(4) . . ?
N4D C15D C14D 124.4(4) . . ?
N4D C15D C16D 109.4(4) . . ?
C14D C15D C16D 126.0(4) . . ?
C17D C16D C15D 106.3(4) . . ?
C17D C16D H16D 126.8 . . ?
C15D C16D H16D 126.8 . . ?
C16D C17D C18D 108.6(4) . . ?
C16D C17D H17D 125.7 . . ?
C18D C17D H17D 125.7 . . ?
N4D C18D C17D 108.7(4) . . ?
N4D C18D C19D 126.0(4) . . ?
C17D C18D C19D 125.0(4) . . ?
C1D C19D C18D 123.7(4) . . ?
C1D C19D C52D 117.8(4) . . ?
C18D C19D C52D 118.4(4) . . ?
N5D C20D C25D 124.7(4) . . ?
N5D C20D C21D 115.0(5) . . ?
C25D C20D C21D 120.2(5) . . ?
C22D C21D C20D 114.0(5) . . ?
C22D C21D H21C 108.7 . . ?
C20D C21D H21C 108.7 . . ?
C22D C21D H21D 108.7 . . ?
C20D C21D H21D 108.7 . . ?
H21C C21D H21D 107.6 . . ?
C21D C22D C23D 111.7(5) . . ?
C21D C22D H22C 109.3 . . ?
C23D C22D H22C 109.3 . . ?
C21D C22D H22H 109.3 . . ?
C23D C22D H22H 109.3 . . ?
H22C C22D H22H 107.9 . . ?
C22D C23D C24D 110.2(5) . . ?
C22D C23D H23C 109.6 . . ?
C24D C23D H23C 109.6 . . ?
C22D C23D H23H 109.6 . . ?
C24D C23D H23H 109.6 . . ?
H23C C23D H23H 108.1 . . ?
C25D C24D C23D 112.1(5) . . ?
C25D C24D H24C 109.2 . . ?
C23D C24D H24C 109.2 . . ?
C25D C24D H24D 109.2 . . ?
C23D C24D H24D 109.2 . . ?
H24C C24D H24D 107.9 . . ?
N6D C25D C20D 121.5(5) . . ?
N6D C25D C24D 116.0(5) . . ?
C20D C25D C24D 122.5(4) . . ?
N7D C26D C31D 122.6(5) . . ?
N7D C26D C27D 116.4(5) . . ?
C31D C26D C27D 121.0(5) . . ?
C29E C27D C26D 115(2) . . ?
C26D C27D C28D 112.6(10) . . ?
C26D C27D H27C 109.1 . . ?
C28D C27D H27C 109.1 . . ?
C29E C27D H27D 125.4 . . ?
C26D C27D H27D 109.1 . . ?
C28D C27D H27D 109.1 . . ?
H27C C27D H27D 107.8 . . ?
C29E C27D H27E 108.5 . . ?
C26D C27D H27E 108.5 . . ?
H27C C27D H27E 127.4 . . ?
C29E C27D H27F 108.5 . . ?
C26D C27D H27F 108.5 . . ?
C28D C27D H27F 127.9 . . ?
H27E C27D H27F 107.5 . . ?
C31D C30D C29D 114.8(8) . . ?
C31D C30D C28E 107.2(8) . . ?
C31D C30D H30C 108.6 . . ?
C29D C30D H30C 108.6 . . ?
C31D C30D H30D 108.6 . . ?
C29D C30D H30D 108.6 . . ?
C28E C30D H30D 139.7 . . ?
H30C C30D H30D 107.5 . . ?
C31D C30D H30E 110.3 . . ?
C29D C30D H30E 130.7 . . ?
C28E C30D H30E 110.3 . . ?
C31D C30D H30F 110.3 . . ?
C28E C30D H30F 110.3 . . ?
H30E C30D H30F 108.5 . . ?
N8D C31D C26D 122.1(5) . . ?
N8D C31D C30D 115.6(4) . . ?
C26D C31D C30D 122.3(5) . . ?
C37D C32D C33D 116.7(4) . . ?
C37D C32D C9D 120.6(4) . . ?
C33D C32D C9D 122.6(4) . . ?
C34D C33D C32D 121.5(4) . . ?
C34D C33D H33D 119.3 . . ?
C32D C33D H33D 119.3 . . ?
C33D C34D C35D 122.5(4) . . ?
C33D C34D H34D 118.7 . . ?
C35D C34D H34D 118.7 . . ?
C36D C35D C34D 116.4(4) . . ?
C36D C35D C38D 122.3(4) . . ?
C34D C35D C38D 121.4(4) . . ?
C37D C36D C35D 120.9(5) . . ?
C37D C36D H36D 119.5 . . ?
C35D C36D H36D 119.5 . . ?
C36D C37D C32D 121.8(4) . . ?
C36D C37D H37D 119.1 . . ?
C32D C37D H37D 119.1 . . ?
C39D C38D C35D 113.0(4) . . ?
C39D C38D C40D 109.1(5) . . ?
C35D C38D C40D 110.9(5) . . ?
C39D C38D C41D 105.6(6) . . ?
C35D C38D C41D 109.1(5) . . ?
C40D C38D C41D 109.0(5) . . ?
C38D C39D H39D 109.5 . . ?
C38D C39D H39E 109.5 . . ?
H39D C39D H39E 109.5 . . ?
C38D C39D H39F 109.5 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C38D C40D H40D 109.5 . . ?
C38D C40D H40E 109.5 . . ?
H40D C40D H40E 109.5 . . ?
C38D C40D H40F 109.5 . . ?
H40D C40D H40F 109.5 . . ?
H40E C40D H40F 109.5 . . ?
C38D C41D H41D 109.5 . . ?
C38D C41D H41E 109.5 . . ?
H41D C41D H41E 109.5 . . ?
C38D C41D H41F 109.5 . . ?
H41D C41D H41F 109.5 . . ?
H41E C41D H41F 109.5 . . ?
C47D C42D C43D 118.0(4) . . ?
C47D C42D C14D 120.4(4) . . ?
C43D C42D C14D 121.6(4) . . ?
C44D C43D C42D 120.1(4) . . ?
C44D C43D H43D 120.0 . . ?
C42D C43D H43D 120.0 . . ?
C45D C44D C43D 122.8(5) . . ?
C45D C44D H44D 118.6 . . ?
C43D C44D H44D 118.6 . . ?
C44D C45D C46D 116.5(4) . . ?
C44D C45D C48D 121.1(5) . . ?
C46D C45D C48D 122.4(5) . . ?
C47D C46D C45D 122.0(5) . . ?
C47D C46D H46D 119.0 . . ?
C45D C46D H46D 119.0 . . ?
C46D C47D C42D 120.6(5) . . ?
C46D C47D H47D 119.7 . . ?
C42D C47D H47D 119.7 . . ?
C50D C48D C49D 113.3(6) . . ?
C50D C48D C45D 110.3(5) . . ?
C49D C48D C45D 110.6(5) . . ?
C50D C48D C51D 103.5(6) . . ?
C49D C48D C51D 107.3(5) . . ?
C45D C48D C51D 111.7(5) . . ?
C48D C49D H49D 109.5 . . ?
C48D C49D H49E 109.5 . . ?
H49D C49D H49E 109.5 . . ?
C48D C49D H49F 109.5 . . ?
H49D C49D H49F 109.5 . . ?
H49E C49D H49F 109.5 . . ?
C48D C50D H50D 109.5 . . ?
C48D C50D H50E 109.5 . . ?
H50D C50D H50E 109.5 . . ?
C48D C50D H50F 109.5 . . ?
H50D C50D H50F 109.5 . . ?
H50E C50D H50F 109.5 . . ?
C48D C51D H51D 109.5 . . ?
C48D C51D H51E 109.5 . . ?
H51D C51D H51E 109.5 . . ?
C48D C51D H51F 109.5 . . ?
H51D C51D H51F 109.5 . . ?
H51E C51D H51F 109.5 . . ?
C53D C52D C57D 118.3(4) . . ?
C53D C52D C19D 120.0(4) . . ?
C57D C52D C19D 121.1(4) . . ?
C52D C53D C54D 120.5(4) . . ?
C52D C53D H53D 119.7 . . ?
C54D C53D H53D 119.7 . . ?
C55D C54D C53D 120.8(4) . . ?
C55D C54D H54D 119.6 . . ?
C53D C54D H54D 119.6 . . ?
C54D C55D C56D 118.7(4) . . ?
C54D C55D C58D 122.2(4) . . ?
C56D C55D C58D 119.1(4) . . ?
C55D C56D C57D 120.9(5) . . ?
C55D C56D H56D 119.5 . . ?
C57D C56D H56D 119.5 . . ?
C52D C57D C56D 120.6(5) . . ?
C52D C57D H57D 119.7 . . ?
C56D C57D H57D 119.7 . . ?
C61D C58D C59D 107.3(5) . . ?
C61D C58D C60D 111.3(4) . . ?
C59D C58D C60D 108.4(5) . . ?
C61D C58D C55D 109.9(4) . . ?
C59D C58D C55D 111.1(4) . . ?
C60D C58D C55D 109.0(4) . . ?
C58D C59D H59D 109.5 . . ?
C58D C59D H59E 109.5 . . ?
H59D C59D H59E 109.5 . . ?
C58D C59D H59F 109.5 . . ?
H59D C59D H59F 109.5 . . ?
H59E C59D H59F 109.5 . . ?
C58D C60D H60D 109.5 . . ?
C58D C60D H60E 109.5 . . ?
H60D C60D H60E 109.5 . . ?
C58D C60D H60F 109.5 . . ?
H60D C60D H60F 109.5 . . ?
H60E C60D H60F 109.5 . . ?
C58D C61D H61D 109.5 . . ?
C58D C61D H61E 109.5 . . ?
H61D C61D H61E 109.5 . . ?
C58D C61D H61F 109.5 . . ?
H61D C61D H61F 109.5 . . ?
H61E C61D H61F 109.5 . . ?
C29D C28D C27D 117.3(18) . . ?
C29D C28D H28C 108.0 . . ?
C27D C28D H28C 108.0 . . ?
C29D C28D H28D 108.0 . . ?
C27D C28D H28D 108.0 . . ?
H28C C28D H28D 107.2 . . ?
C28D C29D C30D 109(3) . . ?
C28D C29D H29C 109.9 . . ?
C30D C29D H29C 109.9 . . ?
C28D C29D H29D 109.9 . . ?
C30D C29D H29D 109.9 . . ?
H29C C29D H29D 108.3 . . ?
C30D C28E C29E 105(4) . . ?
C30D C28E H28E 110.7 . . ?
C29E C28E H28E 110.7 . . ?
C30D C28E H28F 110.7 . . ?
C29E C28E H28F 110.7 . . ?
H28E C28E H28F 108.8 . . ?
C27D C29E C28E 110(3) . . ?
C27D C29E H29E 109.7 . . ?
C28E C29E H29E 109.7 . . ?
C27D C29E H29F 109.7 . . ?
C28E C29E H29F 109.7 . . ?
H29E C29E H29F 108.2 . . ?
Cl3A C1 Cl2A 114.5(5) . . ?
Cl3A C1 Cl1A 109.8(4) . . ?
Cl2A C1 Cl1A 107.5(4) . . ?
Cl3A C1 H1 108.3 . . ?
Cl2A C1 H1 108.3 . . ?
Cl1A C1 H1 108.3 . . ?
Cl5A C2 Cl4A 109.8(5) . . ?
Cl5A C2 Cl6A 112.0(5) . . ?
Cl4A C2 Cl6A 105.7(4) . . ?
Cl5A C2 H2 109.7 . . ?
Cl4A C2 H2 109.7 . . ?
Cl6A C2 H2 109.7 . . ?

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        67.35
_diffrn_measured_fraction_theta_full 0.935
_refine_diff_density_max         2.405
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.295
# END OF CIF

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
####################################################################### 
# 
# 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_Compound8
_database_code_depnum_ccdc_archive 'CCDC 1437711'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H53 Cu N6, C H Cl3, 1.39(C H4 O)'
_chemical_formula_sum            'C65.39 H59.56 Cl3 Cu N6 O1.39'
_chemical_formula_weight         1121.56

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1 '
_symmetry_space_group_name_H-M   'P -1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7135(5)
_cell_length_b                   15.8594(6)
_cell_length_c                   15.8605(6)
_cell_angle_alpha                115.779(2)
_cell_angle_beta                 95.558(2)
_cell_angle_gamma                104.159(2)
_cell_volume                     2715.48(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    7266
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.31

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1170
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7976
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31555
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.90
_reflns_number_total             12906
_reflns_number_gt                9356
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0956P)²+0.5685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12906
_refine_ls_number_parameters     689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1682
_refine_ls_wR_factor_gt          0.1570
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.32582(3) 0.43071(2) 0.41030(2) 0.01757(10) Uani 1 1 d . . .
N1 N 0.24605(18) 0.48054(17) 0.50725(16) 0.0203(5) Uani 1 1 d . . .
N2 N 0.40860(18) 0.56098(16) 0.43970(16) 0.0182(4) Uani 1 1 d . . .
N3 N 0.40629(18) 0.36431(16) 0.32281(16) 0.0186(4) Uani 1 1 d . . .
N4 N 0.21742(18) 0.30878(17) 0.37741(16) 0.0213(5) Uani 1 1 d . . .
N5 N -0.00411(19) 0.42287(19) 0.58385(17) 0.0250(5) Uani 1 1 d . . .
N6 N 0.10600(19) 0.63106(19) 0.66284(17) 0.0235(5) Uani 1 1 d . . .
C1 C 0.1545(2) 0.4109(2) 0.5011(2) 0.0229(6) Uani 1 1 d . . .
C2 C 0.0890(2) 0.4603(2) 0.5615(2) 0.0224(6) Uani 1 1 d . . .
C3 C 0.1444(2) 0.5639(2) 0.60163(19) 0.0212(5) Uani 1 1 d . . .
C4 C 0.2442(2) 0.5748(2) 0.56307(19) 0.0202(5) Uani 1 1 d . . .
C5 C 0.3250(2) 0.6566(2) 0.57136(18) 0.0184(5) Uani 1 1 d . . .
C6 C 0.4082(2) 0.6465(2) 0.51654(19) 0.0192(5) Uani 1 1 d . . .
C7 C 0.5072(2) 0.7244(2) 0.5351(2) 0.0216(5) Uani 1 1 d . . .
H7 H 0.5273 0.7912 0.5839 0.026 Uiso 1 1 calc R . .
C8 C 0.5673(2) 0.6857(2) 0.4703(2) 0.0209(5) Uani 1 1 d . . .
H8 H 0.6374 0.7201 0.4660 0.025 Uiso 1 1 calc R . .
C9 C 0.5055(2) 0.5835(2) 0.40985(19) 0.0193(5) Uani 1 1 d . . .
C10 C 0.5341(2) 0.5140(2) 0.33057(18) 0.0185(5) Uani 1 1 d . . .
C11 C 0.4789(2) 0.4110(2) 0.28441(19) 0.0195(5) Uani 1 1 d . . .
C12 C 0.4880(2) 0.3383(2) 0.1953(2) 0.0248(6) Uani 1 1 d . . .
H12 H 0.5319 0.3501 0.1540 0.030 Uiso 1 1 calc R . .
C13 C 0.4225(2) 0.2487(2) 0.1799(2) 0.0253(6) Uani 1 1 d . . .
H13 H 0.4134 0.1867 0.1262 0.030 Uiso 1 1 calc R . .
C14 C 0.3703(2) 0.2641(2) 0.2583(2) 0.0210(5) Uani 1 1 d . . .
C15 C 0.2889(2) 0.1894(2) 0.2649(2) 0.0228(6) Uani 1 1 d . . .
C16 C 0.2162(2) 0.2127(2) 0.3270(2) 0.0223(6) Uani 1 1 d . . .
C17 C 0.1378(2) 0.1533(2) 0.3546(2) 0.0277(6) Uani 1 1 d . . .
H17 H 0.1189 0.0839 0.3302 0.033 Uiso 1 1 calc R . .
C18 C 0.0950(2) 0.2156(2) 0.4232(2) 0.0281(6) Uani 1 1 d . . .
H18 H 0.0407 0.1975 0.4546 0.034 Uiso 1 1 calc R . .
C19 C 0.1481(2) 0.3120(2) 0.43761(19) 0.0220(6) Uani 1 1 d . . .
C20 C -0.0413(2) 0.4912(2) 0.6480(2) 0.0247(6) Uani 1 1 d . . .
C21 C 0.0122(2) 0.5936(2) 0.6861(2) 0.0247(6) Uani 1 1 d . . .
C22 C -0.0290(2) 0.6644(2) 0.7577(2) 0.0268(6) Uani 1 1 d . . .
C23 C 0.0243(3) 0.7661(2) 0.7965(2) 0.0301(7) Uani 1 1 d . . .
H23 H 0.0856 0.7890 0.7735 0.036 Uiso 1 1 calc R . .
C24 C -0.0105(3) 0.8328(3) 0.8669(3) 0.0373(8) Uani 1 1 d . . .
H24 H 0.0273 0.9016 0.8935 0.045 Uiso 1 1 calc R . .
C25 C -0.1024(3) 0.7997(3) 0.8999(3) 0.0407(8) Uani 1 1 d . . .
H25 H -0.1270 0.8461 0.9488 0.049 Uiso 1 1 calc R . .
C26 C -0.1559(3) 0.7017(3) 0.8620(2) 0.0365(8) Uani 1 1 d . . .
H26 H -0.2187 0.6806 0.8844 0.044 Uiso 1 1 calc R . .
C27 C -0.1219(2) 0.6298(3) 0.7904(2) 0.0286(7) Uani 1 1 d . . .
C28 C -0.1777(2) 0.5242(3) 0.7506(2) 0.0290(7) Uani 1 1 d . . .
C29 C -0.2696(3) 0.4848(3) 0.7803(2) 0.0358(8) Uani 1 1 d . . .
H29 H -0.2975 0.5288 0.8283 0.043 Uiso 1 1 calc R . .
C30 C -0.3199(3) 0.3855(3) 0.7425(2) 0.0387(8) Uani 1 1 d . . .
H30 H -0.3819 0.3618 0.7641 0.046 Uiso 1 1 calc R . .
C31 C -0.2814(3) 0.3185(3) 0.6726(2) 0.0377(8) Uani 1 1 d . . .
H31 H -0.3159 0.2493 0.6470 0.045 Uiso 1 1 calc R . .
C32 C -0.1922(2) 0.3542(3) 0.6410(2) 0.0329(7) Uani 1 1 d . . .
H32 H -0.1666 0.3089 0.5921 0.040 Uiso 1 1 calc R . .
C33 C -0.1390(2) 0.4551(3) 0.6791(2) 0.0285(7) Uani 1 1 d . . .
C34 C 0.3258(2) 0.7582(2) 0.6383(2) 0.0213(5) Uani 1 1 d . . .
C35 C 0.3215(2) 0.8259(2) 0.6060(2) 0.0270(6) Uani 1 1 d . . .
H35 H 0.3260 0.8100 0.5417 0.032 Uiso 1 1 calc R . .
C36 C 0.3109(3) 0.9164(2) 0.6661(2) 0.0279(6) Uani 1 1 d . . .
H36 H 0.3071 0.9610 0.6418 0.033 Uiso 1 1 calc R . .
C37 C 0.3055(2) 0.9438(2) 0.7619(2) 0.0254(6) Uani 1 1 d . . .
C38 C 0.3167(2) 0.8774(2) 0.7953(2) 0.0243(6) Uani 1 1 d . . .
H38 H 0.3184 0.8952 0.8610 0.029 Uiso 1 1 calc R . .
C39 C 0.3254(2) 0.7858(2) 0.7343(2) 0.0228(6) Uani 1 1 d . . .
H39 H 0.3313 0.7415 0.7586 0.027 Uiso 1 1 calc R . .
C40 C 0.2817(2) 1.0394(2) 0.8228(2) 0.0289(6) Uani 1 1 d . . .
C41 C 0.3538(3) 1.1264(2) 0.8142(3) 0.0384(8) Uani 1 1 d . . .
H41A H 0.4326 1.1322 0.8298 0.058 Uiso 1 1 calc R . .
H41B H 0.3418 1.1874 0.8590 0.058 Uiso 1 1 calc R . .
H41C H 0.3332 1.1154 0.7482 0.058 Uiso 1 1 calc R . .
C42 C 0.1582(3) 1.0234(3) 0.7859(3) 0.0366(7) Uani 1 1 d . . .
H42A H 0.1469 1.0177 0.7214 0.055 Uiso 1 1 calc R . .
H42B H 0.1373 1.0796 0.8297 0.055 Uiso 1 1 calc R . .
H42C H 0.1116 0.9626 0.7831 0.055 Uiso 1 1 calc R . .
C43 C 0.3019(3) 1.0662(3) 0.9294(2) 0.0435(9) Uani 1 1 d . . .
H43A H 0.2530 1.0130 0.9370 0.065 Uiso 1 1 calc R . .
H43B H 0.2857 1.1277 0.9661 0.065 Uiso 1 1 calc R . .
H43C H 0.3800 1.0752 0.9534 0.065 Uiso 1 1 calc R . .
C44 C 0.6255(2) 0.5524(2) 0.29251(19) 0.0197(5) Uani 1 1 d . . .
C45 C 0.6360(2) 0.6367(2) 0.2810(2) 0.0259(6) Uani 1 1 d . . .
H45 H 0.5828 0.6705 0.2978 0.031 Uiso 1 1 calc R . .
C46 C 0.7217(3) 0.6717(2) 0.2459(3) 0.0342(7) Uani 1 1 d . . .
H46 H 0.7262 0.7291 0.2392 0.041 Uiso 1 1 calc R . .
C47 C 0.8029(3) 0.6246(2) 0.2197(2) 0.0311(7) Uani 1 1 d . . .
C48 C 0.7923(2) 0.5411(2) 0.2308(2) 0.0241(6) Uani 1 1 d . . .
H48 H 0.8451 0.5070 0.2133 0.029 Uiso 1 1 calc R . .
C49 C 0.7061(2) 0.5060(2) 0.26702(19) 0.0203(5) Uani 1 1 d . . .
H49 H 0.7022 0.4492 0.2746 0.024 Uiso 1 1 calc R . .
C50 C 0.8981(3) 0.6672(3) 0.1825(3) 0.0510(11) Uani 1 1 d . . .
C51 C 0.9722(3) 0.6036(3) 0.1511(4) 0.0530(11) Uani 1 1 d . . .
H51A H 1.0053 0.5973 0.2056 0.080 Uiso 1 1 calc R . .
H51B H 1.0316 0.6343 0.1284 0.080 Uiso 1 1 calc R . .
H51C H 0.9279 0.5380 0.0988 0.080 Uiso 1 1 calc R . .
C52 C 0.9732(5) 0.7681(4) 0.2656(6) 0.114(3) Uani 1 1 d . . .
H52A H 1.0074 0.7586 0.3174 0.172 Uiso 1 1 calc R . .
H52B H 0.9280 0.8116 0.2901 0.172 Uiso 1 1 calc R . .
H52C H 1.0317 0.7982 0.2418 0.172 Uiso 1 1 calc R . .
C53 C 0.8541(5) 0.6860(6) 0.1036(6) 0.120(3) Uani 1 1 d . . .
H53A H 0.8091 0.7299 0.1267 0.181 Uiso 1 1 calc R . .
H53B H 0.8078 0.6233 0.0483 0.181 Uiso 1 1 calc R . .
H53C H 0.9166 0.7172 0.0841 0.181 Uiso 1 1 calc R . .
C54 C 0.2788(2) 0.0846(2) 0.2053(2) 0.0246(6) Uani 1 1 d . . .
C55 C 0.3735(2) 0.0541(2) 0.1971(2) 0.0280(6) Uani 1 1 d . . .
H55 H 0.4454 0.1020 0.2282 0.034 Uiso 1 1 calc R . .
C56 C 0.3643(2) -0.0447(2) 0.1444(2) 0.0281(6) Uani 1 1 d . . .
H56 H 0.4300 -0.0632 0.1407 0.034 Uiso 1 1 calc R . .
C57 C 0.2592(2) -0.1185(2) 0.0958(2) 0.0249(6) Uani 1 1 d . . .
C58 C 0.1659(2) -0.0870(2) 0.1024(2) 0.0266(6) Uani 1 1 d . . .
H58 H 0.0940 -0.1344 0.0697 0.032 Uiso 1 1 calc R . .
C59 C 0.1755(2) 0.0120(2) 0.1557(2) 0.0261(6) Uani 1 1 d . . .
H59 H 0.1099 0.0308 0.1584 0.031 Uiso 1 1 calc R . .
C60 C 0.2517(2) -0.2277(2) 0.0432(2) 0.0250(6) Uani 1 1 d . . .
C61 C 0.3287(3) -0.2436(2) -0.0259(3) 0.0411(8) Uani 1 1 d . . .
H61A H 0.4046 -0.1987 0.0090 0.062 Uiso 1 1 calc R . .
H61B H 0.3024 -0.2302 -0.0775 0.062 Uiso 1 1 calc R . .
H61C H 0.3290 -0.3121 -0.0537 0.062 Uiso 1 1 calc R . .
C62 C 0.2866(3) -0.2575(2) 0.1189(2) 0.0341(7) Uani 1 1 d . . .
H62A H 0.3640 -0.2179 0.1541 0.051 Uiso 1 1 calc R . .
H62B H 0.2803 -0.3277 0.0869 0.051 Uiso 1 1 calc R . .
H62C H 0.2378 -0.2460 0.1641 0.051 Uiso 1 1 calc R . .
C63 C 0.1327(3) -0.2944(2) -0.0137(2) 0.0350(7) Uani 1 1 d . . .
H63A H 0.1318 -0.3631 -0.0488 0.052 Uiso 1 1 calc R . .
H63B H 0.1068 -0.2736 -0.0595 0.052 Uiso 1 1 calc R . .
H63C H 0.0834 -0.2893 0.0309 0.052 Uiso 1 1 calc R . .
Cl1 Cl 0.41662(14) 0.09139(11) 0.55793(11) 0.0661(6) Uani 0.763(4) 1 d P A 1
Cl2 Cl 0.28902(19) -0.04152(13) 0.36291(11) 0.0787(6) Uani 0.763(4) 1 d P A 1
Cl3 Cl 0.17366(19) 0.0267(2) 0.51337(16) 0.0881(7) Uani 0.763(4) 1 d P A 1
Cl1A Cl 0.429(3) 0.021(2) 0.457(3) 0.378(15) Uiso 0.237(4) 1 d P A 2
Cl2A Cl 0.2049(16) -0.0698(13) 0.3672(13) 0.211(7) Uiso 0.237(4) 1 d P A 2
Cl3A Cl 0.2240(13) 0.0981(13) 0.5533(12) 0.183(6) Uiso 0.237(4) 1 d P A 2
C64 C 0.2958(4) 0.0575(3) 0.4727(4) 0.0678(13) Uani 1 1 d . . .
H64 H 0.2969 0.1153 0.4619 0.081 Uiso 1 1 calc R A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 1.895(2) . ?
Cu1 N2 1.897(2) . ?
Cu1 N3 1.901(2) . ?
Cu1 N1 1.912(2) . ?
N1 C1 1.357(3) . ?
N1 C4 1.374(3) . ?
N2 C6 1.376(3) . ?
N2 C9 1.384(3) . ?
N3 C14 1.386(3) . ?
N3 C11 1.392(3) . ?
N4 C19 1.354(3) . ?
N4 C16 1.374(4) . ?
N5 C2 1.341(3) . ?
N5 C20 1.349(4) . ?
N6 C3 1.328(4) . ?
N6 C21 1.357(4) . ?
C1 C19 1.423(4) . ?
C1 C2 1.431(4) . ?
C2 C3 1.428(4) . ?
C3 C4 1.466(4) . ?
C4 C5 1.389(4) . ?
C5 C6 1.428(4) . ?
C5 C34 1.491(4) . ?
C6 C7 1.432(4) . ?
C7 C8 1.360(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.429(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(4) . ?
C10 C11 1.413(4) . ?
C10 C44 1.481(4) . ?
C11 C12 1.421(4) . ?
C12 C13 1.361(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.422(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.418(4) . ?
C15 C16 1.410(4) . ?
C15 C54 1.476(4) . ?
C16 C17 1.435(4) . ?
C17 C18 1.377(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.416(4) . ?
C18 H18 0.9500 . ?
C20 C21 1.411(4) . ?
C20 C33 1.460(4) . ?
C21 C22 1.454(4) . ?
C22 C23 1.401(5) . ?
C22 C27 1.419(4) . ?
C23 C24 1.364(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.353(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.410(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.456(5) . ?
C28 C29 1.408(4) . ?
C28 C33 1.421(4) . ?
C29 C30 1.365(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(5) . ?
C32 H32 0.9500 . ?
C34 C35 1.385(4) . ?
C34 C39 1.390(4) . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.400(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(4) . ?
C37 C40 1.528(4) . ?
C38 C39 1.392(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.527(5) . ?
C40 C43 1.530(5) . ?
C40 C42 1.540(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C49 1.395(4) . ?
C44 C45 1.404(4) . ?
C45 C46 1.376(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.409(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(4) . ?
C47 C50 1.534(4) . ?
C48 C49 1.394(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C53 1.496(7) . ?
C50 C51 1.507(5) . ?
C50 C52 1.544(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C59 1.394(4) . ?
C54 C55 1.401(4) . ?
C55 C56 1.385(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.414(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.391(4) . ?
C57 C60 1.533(4) . ?
C58 C59 1.388(4) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.520(4) . ?
C60 C63 1.531(4) . ?
C60 C62 1.536(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
Cl1 C64 1.743(6) . ?
Cl2 C64 1.742(5) . ?
Cl3 C64 1.778(5) . ?
Cl1A C64 1.92(3) . ?
Cl2A C64 1.939(19) . ?
Cl3A C64 1.637(15) . ?
C64 H64 1.0000 . ?

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
N4 Cu1 N2 168.24(9) . . ?
N4 Cu1 N3 90.96(9) . . ?
N2 Cu1 N3 96.96(9) . . ?
N4 Cu1 N1 82.38(10) . . ?
N2 Cu1 N1 90.97(9) . . ?
N3 Cu1 N1 169.29(9) . . ?
C1 N1 C4 112.2(2) . . ?
C1 N1 Cu1 113.75(19) . . ?
C4 N1 Cu1 131.13(18) . . ?
C6 N2 C9 107.2(2) . . ?
C6 N2 Cu1 125.76(17) . . ?
C9 N2 Cu1 123.43(18) . . ?
C14 N3 C11 106.9(2) . . ?
C14 N3 Cu1 125.15(17) . . ?
C11 N3 Cu1 122.33(18) . . ?
C19 N4 C16 107.9(2) . . ?
C19 N4 Cu1 115.77(19) . . ?
C16 N4 Cu1 131.89(18) . . ?
C2 N5 C20 114.5(3) . . ?
C3 N6 C21 114.9(3) . . ?
N1 C1 C19 114.2(2) . . ?
N1 C1 C2 108.1(2) . . ?
C19 C1 C2 137.7(3) . . ?
N5 C2 C3 123.1(3) . . ?
N5 C2 C1 129.9(3) . . ?
C3 C2 C1 106.9(2) . . ?
N6 C3 C2 122.3(2) . . ?
N6 C3 C4 131.0(3) . . ?
C2 C3 C4 106.7(2) . . ?
N1 C4 C5 121.3(2) . . ?
N1 C4 C3 106.0(2) . . ?
C5 C4 C3 132.7(3) . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 C34 120.0(2) . . ?
C6 C5 C34 118.4(2) . . ?
N2 C6 C5 126.2(2) . . ?
N2 C6 C7 108.8(2) . . ?
C5 C6 C7 125.0(2) . . ?
C8 C7 C6 107.7(2) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 107.3(2) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C10 123.6(2) . . ?
N2 C9 C8 109.0(2) . . ?
C10 C9 C8 127.4(2) . . ?
C11 C10 C9 124.0(2) . . ?
C11 C10 C44 118.3(2) . . ?
C9 C10 C44 117.7(2) . . ?
N3 C11 C10 123.6(2) . . ?
N3 C11 C12 108.8(2) . . ?
C10 C11 C12 127.6(2) . . ?
C13 C12 C11 107.6(2) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 108.1(3) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
N3 C14 C15 126.2(2) . . ?
N3 C14 C13 108.6(2) . . ?
C15 C14 C13 125.0(3) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 C54 118.7(2) . . ?
C14 C15 C54 119.8(2) . . ?
N4 C16 C15 120.0(2) . . ?
N4 C16 C17 108.1(2) . . ?
C15 C16 C17 131.8(3) . . ?
C18 C17 C16 107.3(3) . . ?
C18 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
C17 C18 C19 106.5(2) . . ?
C17 C18 H18 126.8 . . ?
C19 C18 H18 126.8 . . ?
N4 C19 C18 110.1(2) . . ?
N4 C19 C1 111.7(2) . . ?
C18 C19 C1 138.1(2) . . ?
N5 C20 C21 122.4(2) . . ?
N5 C20 C33 117.1(3) . . ?
C21 C20 C33 120.5(3) . . ?
N6 C21 C20 122.8(3) . . ?
N6 C21 C22 116.8(3) . . ?
C20 C21 C22 120.3(3) . . ?
C23 C22 C27 119.9(3) . . ?
C23 C22 C21 120.5(3) . . ?
C27 C22 C21 119.6(3) . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 122.4(3) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C22 117.1(3) . . ?
C26 C27 C28 122.6(3) . . ?
C22 C27 C28 120.2(3) . . ?
C29 C28 C33 116.6(3) . . ?
C29 C28 C27 123.2(3) . . ?
C33 C28 C27 120.1(3) . . ?
C30 C29 C28 122.1(3) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 118.8(3) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C33 121.4(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 120.2(3) . . ?
C32 C33 C20 120.5(3) . . ?
C28 C33 C20 119.2(3) . . ?
C35 C34 C39 118.1(3) . . ?
C35 C34 C5 121.3(2) . . ?
C39 C34 C5 120.5(2) . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 121.7(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 116.8(3) . . ?
C38 C37 C40 123.0(3) . . ?
C36 C37 C40 120.1(3) . . ?
C39 C38 C37 121.4(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C34 C39 C38 120.9(3) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C37 111.8(2) . . ?
C41 C40 C43 108.2(3) . . ?
C37 C40 C43 111.8(3) . . ?
C41 C40 C42 108.7(3) . . ?
C37 C40 C42 107.6(3) . . ?
C43 C40 C42 108.7(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 C45 116.8(2) . . ?
C49 C44 C10 121.0(2) . . ?
C45 C44 C10 122.2(2) . . ?
C46 C45 C44 121.5(3) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C47 121.7(3) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C48 C47 C46 116.8(3) . . ?
C48 C47 C50 123.2(3) . . ?
C46 C47 C50 120.0(3) . . ?
C47 C48 C49 121.6(3) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C48 C49 C44 121.6(2) . . ?
C48 C49 H49 119.2 . . ?
C44 C49 H49 119.2 . . ?
C53 C50 C51 111.0(4) . . ?
C53 C50 C47 111.0(3) . . ?
C51 C50 C47 112.9(3) . . ?
C53 C50 C52 106.8(5) . . ?
C51 C50 C52 106.3(4) . . ?
C47 C50 C52 108.5(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C59 C54 C55 117.2(3) . . ?
C59 C54 C15 121.8(3) . . ?
C55 C54 C15 121.0(3) . . ?
C56 C55 C54 121.2(3) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 121.4(3) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C58 C57 C56 116.9(3) . . ?
C58 C57 C60 123.1(3) . . ?
C56 C57 C60 120.0(3) . . ?
C59 C58 C57 121.5(3) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C58 C59 C54 121.7(3) . . ?
C58 C59 H59 119.1 . . ?
C54 C59 H59 119.1 . . ?
C61 C60 C63 108.7(3) . . ?
C61 C60 C57 110.6(2) . . ?
C63 C60 C57 111.7(2) . . ?
C61 C60 C62 109.6(3) . . ?
C63 C60 C62 108.1(2) . . ?
C57 C60 C62 108.1(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Cl2 C64 Cl1 111.8(3) . . ?
Cl2 C64 Cl3 109.1(3) . . ?
Cl1 C64 Cl3 111.7(3) . . ?
Cl3A C64 Cl2A 109.6(8) . . ?
Cl1A C64 Cl2A 91.5(12) . . ?
Cl2 C64 H64 108.0 . . ?
Cl1 C64 H64 108.0 . . ?
Cl3 C64 H64 108.0 . . ?
Cl1A C64 H64 113.2 . . ?
Cl2A C64 H64 114.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu1 N1 C1 -3.82(19) . . . . ?
N2 Cu1 N1 C1 166.45(19) . . . . ?
N3 Cu1 N1 C1 -55.7(6) . . . . ?
N4 Cu1 N1 C4 -162.5(3) . . . . ?
N2 Cu1 N1 C4 7.8(2) . . . . ?
N3 Cu1 N1 C4 145.6(5) . . . . ?
N4 Cu1 N2 C6 63.9(5) . . . . ?
N3 Cu1 N2 C6 -164.1(2) . . . . ?
N1 Cu1 N2 C6 8.6(2) . . . . ?
N4 Cu1 N2 C9 -140.4(4) . . . . ?
N3 Cu1 N2 C9 -8.4(2) . . . . ?
N1 Cu1 N2 C9 164.4(2) . . . . ?
N4 Cu1 N3 C14 7.1(2) . . . . ?
N2 Cu1 N3 C14 -164.1(2) . . . . ?
N1 Cu1 N3 C14 58.4(6) . . . . ?
N4 Cu1 N3 C11 157.2(2) . . . . ?
N2 Cu1 N3 C11 -14.0(2) . . . . ?
N1 Cu1 N3 C11 -151.5(5) . . . . ?
N2 Cu1 N4 C19 -61.7(5) . . . . ?
N3 Cu1 N4 C19 165.8(2) . . . . ?
N1 Cu1 N4 C19 -5.77(19) . . . . ?
N2 Cu1 N4 C16 145.1(4) . . . . ?
N3 Cu1 N4 C16 12.7(3) . . . . ?
N1 Cu1 N4 C16 -158.9(3) . . . . ?
C4 N1 C1 C19 175.1(2) . . . . ?
Cu1 N1 C1 C19 12.3(3) . . . . ?
C4 N1 C1 C2 -3.9(3) . . . . ?
Cu1 N1 C1 C2 -166.70(18) . . . . ?
C20 N5 C2 C3 -0.3(4) . . . . ?
C20 N5 C2 C1 176.4(3) . . . . ?
N1 C1 C2 N5 -175.0(3) . . . . ?
C19 C1 C2 N5 6.4(6) . . . . ?
N1 C1 C2 C3 2.1(3) . . . . ?
C19 C1 C2 C3 -176.5(3) . . . . ?
C21 N6 C3 C2 1.7(4) . . . . ?
C21 N6 C3 C4 -177.1(3) . . . . ?
N5 C2 C3 N6 -1.4(4) . . . . ?
C1 C2 C3 N6 -178.8(2) . . . . ?
N5 C2 C3 C4 177.6(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 N1 C4 C5 -174.0(2) . . . . ?
Cu1 N1 C4 C5 -15.1(4) . . . . ?
C1 N1 C4 C3 4.0(3) . . . . ?
Cu1 N1 C4 C3 162.94(19) . . . . ?
N6 C3 C4 N1 176.4(3) . . . . ?
C2 C3 C4 N1 -2.5(3) . . . . ?
N6 C3 C4 C5 -5.9(5) . . . . ?
C2 C3 C4 C5 175.2(3) . . . . ?
N1 C4 C5 C6 5.1(4) . . . . ?
C3 C4 C5 C6 -172.3(3) . . . . ?
N1 C4 C5 C34 -175.4(2) . . . . ?
C3 C4 C5 C34 7.2(4) . . . . ?
C9 N2 C6 C5 -178.3(2) . . . . ?
Cu1 N2 C6 C5 -19.3(4) . . . . ?
C9 N2 C6 C7 0.0(3) . . . . ?
Cu1 N2 C6 C7 159.03(18) . . . . ?
C4 C5 C6 N2 12.2(4) . . . . ?
C34 C5 C6 N2 -167.3(2) . . . . ?
C4 C5 C6 C7 -165.8(3) . . . . ?
C34 C5 C6 C7 14.6(4) . . . . ?
N2 C6 C7 C8 -0.6(3) . . . . ?
C5 C6 C7 C8 177.8(3) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C6 N2 C9 C10 -178.7(2) . . . . ?
Cu1 N2 C9 C10 21.7(3) . . . . ?
C6 N2 C9 C8 0.5(3) . . . . ?
Cu1 N2 C9 C8 -159.12(18) . . . . ?
C7 C8 C9 N2 -0.8(3) . . . . ?
C7 C8 C9 C10 178.3(3) . . . . ?
N2 C9 C10 C11 -12.2(4) . . . . ?
C8 C9 C10 C11 168.8(3) . . . . ?
N2 C9 C10 C44 166.1(2) . . . . ?
C8 C9 C10 C44 -12.9(4) . . . . ?
C14 N3 C11 C10 -179.1(2) . . . . ?
Cu1 N3 C11 C10 26.1(3) . . . . ?
C14 N3 C11 C12 -0.3(3) . . . . ?
Cu1 N3 C11 C12 -155.10(19) . . . . ?
C9 C10 C11 N3 -13.6(4) . . . . ?
C44 C10 C11 N3 168.1(2) . . . . ?
C9 C10 C11 C12 167.8(3) . . . . ?
C44 C10 C11 C12 -10.5(4) . . . . ?
N3 C11 C12 C13 -0.3(3) . . . . ?
C10 C11 C12 C13 178.4(3) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C11 N3 C14 C15 -174.9(3) . . . . ?
Cu1 N3 C14 C15 -21.1(4) . . . . ?
C11 N3 C14 C13 0.8(3) . . . . ?
Cu1 N3 C14 C13 154.70(19) . . . . ?
C12 C13 C14 N3 -1.1(3) . . . . ?
C12 C13 C14 C15 174.8(3) . . . . ?
N3 C14 C15 C16 15.4(4) . . . . ?
C13 C14 C15 C16 -159.7(3) . . . . ?
N3 C14 C15 C54 -165.0(3) . . . . ?
C13 C14 C15 C54 19.9(4) . . . . ?
C19 N4 C16 C15 -174.4(2) . . . . ?
Cu1 N4 C16 C15 -19.7(4) . . . . ?
C19 N4 C16 C17 2.8(3) . . . . ?
Cu1 N4 C16 C17 157.5(2) . . . . ?
C14 C15 C16 N4 4.9(4) . . . . ?
C54 C15 C16 N4 -174.7(2) . . . . ?
C14 C15 C16 C17 -171.5(3) . . . . ?
C54 C15 C16 C17 8.8(5) . . . . ?
N4 C16 C17 C18 -1.3(3) . . . . ?
C15 C16 C17 C18 175.4(3) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C16 N4 C19 C18 -3.3(3) . . . . ?
Cu1 N4 C19 C18 -162.61(19) . . . . ?
C16 N4 C19 C1 172.9(2) . . . . ?
Cu1 N4 C19 C1 13.6(3) . . . . ?
C17 C18 C19 N4 2.4(3) . . . . ?
C17 C18 C19 C1 -172.3(3) . . . . ?
N1 C1 C19 N4 -16.7(3) . . . . ?
C2 C1 C19 N4 161.9(3) . . . . ?
N1 C1 C19 C18 158.0(3) . . . . ?
C2 C1 C19 C18 -23.5(6) . . . . ?
C2 N5 C20 C21 1.6(4) . . . . ?
C2 N5 C20 C33 -176.8(2) . . . . ?
C3 N6 C21 C20 -0.4(4) . . . . ?
C3 N6 C21 C22 176.2(2) . . . . ?
N5 C20 C21 N6 -1.3(4) . . . . ?
C33 C20 C21 N6 177.0(2) . . . . ?
N5 C20 C21 C22 -177.8(2) . . . . ?
C33 C20 C21 C22 0.5(4) . . . . ?
N6 C21 C22 C23 2.7(4) . . . . ?
C20 C21 C22 C23 179.4(3) . . . . ?
N6 C21 C22 C27 -175.4(2) . . . . ?
C20 C21 C22 C27 1.4(4) . . . . ?
C27 C22 C23 C24 1.2(4) . . . . ?
C21 C22 C23 C24 -176.9(3) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C25 C26 C27 C22 -1.1(5) . . . . ?
C25 C26 C27 C28 178.8(3) . . . . ?
C23 C22 C27 C26 -0.1(4) . . . . ?
C21 C22 C27 C26 178.0(3) . . . . ?
C23 C22 C27 C28 -179.9(3) . . . . ?
C21 C22 C27 C28 -1.8(4) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C22 C27 C28 C29 179.4(3) . . . . ?
C26 C27 C28 C33 -179.4(3) . . . . ?
C22 C27 C28 C33 0.4(4) . . . . ?
C33 C28 C29 C30 -0.4(4) . . . . ?
C27 C28 C29 C30 -179.4(3) . . . . ?
C28 C29 C30 C31 0.4(5) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
C30 C31 C32 C33 1.6(5) . . . . ?
C31 C32 C33 C28 -1.6(5) . . . . ?
C31 C32 C33 C20 177.0(3) . . . . ?
C29 C28 C33 C32 1.0(4) . . . . ?
C27 C28 C33 C32 -180.0(3) . . . . ?
C29 C28 C33 C20 -177.7(2) . . . . ?
C27 C28 C33 C20 1.4(4) . . . . ?
N5 C20 C33 C32 -2.1(4) . . . . ?
C21 C20 C33 C32 179.5(3) . . . . ?
N5 C20 C33 C28 176.5(2) . . . . ?
C21 C20 C33 C28 -1.9(4) . . . . ?
C4 C5 C34 C35 -124.1(3) . . . . ?
C6 C5 C34 C35 55.5(4) . . . . ?
C4 C5 C34 C39 52.9(4) . . . . ?
C6 C5 C34 C39 -127.6(3) . . . . ?
C39 C34 C35 C36 -3.6(4) . . . . ?
C5 C34 C35 C36 173.4(3) . . . . ?
C34 C35 C36 C37 0.9(5) . . . . ?
C35 C36 C37 C38 2.9(4) . . . . ?
C35 C36 C37 C40 -173.7(3) . . . . ?
C36 C37 C38 C39 -4.0(4) . . . . ?
C40 C37 C38 C39 172.4(3) . . . . ?
C35 C34 C39 C38 2.5(4) . . . . ?
C5 C34 C39 C38 -174.6(2) . . . . ?
C37 C38 C39 C34 1.4(4) . . . . ?
C38 C37 C40 C41 136.3(3) . . . . ?
C36 C37 C40 C41 -47.3(4) . . . . ?
C38 C37 C40 C43 14.9(4) . . . . ?
C36 C37 C40 C43 -168.8(3) . . . . ?
C38 C37 C40 C42 -104.4(3) . . . . ?
C36 C37 C40 C42 71.9(4) . . . . ?
C11 C10 C44 C49 -44.2(4) . . . . ?
C9 C10 C44 C49 137.4(3) . . . . ?
C11 C10 C44 C45 136.3(3) . . . . ?
C9 C10 C44 C45 -42.1(4) . . . . ?
C49 C44 C45 C46 0.2(4) . . . . ?
C10 C44 C45 C46 179.7(3) . . . . ?
C44 C45 C46 C47 0.1(5) . . . . ?
C45 C46 C47 C48 0.0(5) . . . . ?
C45 C46 C47 C50 -178.9(4) . . . . ?
C46 C47 C48 C49 -0.6(5) . . . . ?
C50 C47 C48 C49 178.4(3) . . . . ?
C47 C48 C49 C44 1.0(5) . . . . ?
C45 C44 C49 C48 -0.8(4) . . . . ?
C10 C44 C49 C48 179.7(3) . . . . ?
C48 C47 C50 C53 130.6(5) . . . . ?
C46 C47 C50 C53 -50.5(6) . . . . ?
C48 C47 C50 C51 5.3(6) . . . . ?
C46 C47 C50 C51 -175.8(4) . . . . ?
C48 C47 C50 C52 -112.3(5) . . . . ?
C46 C47 C50 C52 66.6(5) . . . . ?
C16 C15 C54 C59 44.6(4) . . . . ?
C14 C15 C54 C59 -135.1(3) . . . . ?
C16 C15 C54 C55 -134.9(3) . . . . ?
C14 C15 C54 C55 45.4(4) . . . . ?
C59 C54 C55 C56 -2.1(4) . . . . ?
C15 C54 C55 C56 177.4(3) . . . . ?
C54 C55 C56 C57 0.7(5) . . . . ?
C55 C56 C57 C58 0.9(4) . . . . ?
C55 C56 C57 C60 -176.4(3) . . . . ?
C56 C57 C58 C59 -1.2(4) . . . . ?
C60 C57 C58 C59 176.0(3) . . . . ?
C57 C58 C59 C54 -0.2(5) . . . . ?
C55 C54 C59 C58 1.8(4) . . . . ?
C15 C54 C59 C58 -177.7(3) . . . . ?
C58 C57 C60 C61 130.4(3) . . . . ?
C56 C57 C60 C61 -52.5(4) . . . . ?
C58 C57 C60 C63 9.2(4) . . . . ?
C56 C57 C60 C63 -173.7(3) . . . . ?
C58 C57 C60 C62 -109.6(3) . . . . ?
C56 C57 C60 C62 67.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.084

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 130 50 ' '
_platon_squeeze_details          
;
The 50 electrons removed by SQUEEZE correspond to 2.78
molecules of disordered methanol per unit cell, or 1.39
per corrole molecule. This solvent is included in the
formula, FW, density, etc., but is not in the model.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/chloroform'
