#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:50:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180157 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/53/7105317.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7105317
loop_
_publ_author_name
'Moreau, Louis'
'Balland-Longeau, Alexia'
'Mazabraud, Philippe'
'Duchêne, Alain'
'Thibonnet, Jérôme'
_publ_section_title
;
 Supramolecular and core-shell materials from self-assembled fibers.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1464
_journal_page_last               1466
_journal_paper_doi               10.1039/b917279c
_journal_volume                  46
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H56 Cl2 Cu1 N4 O2'
_chemical_formula_sum            'C44 H56 Cl2 Cu N4 O2'
_chemical_formula_weight         807.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-11-12T14:36:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2009-12-08 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.2754(3)
_cell_length_b                   29.7421(5)
_cell_length_c                   11.8474(2)
_cell_measurement_reflns_used    49697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      1.08
_cell_measurement_wavelength     0.71073
_cell_volume                     8553.8(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            49697
_diffrn_reflns_theta_full        25.86
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         1.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8255
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.2114
_refine_ls_R_factor_gt           0.1018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1385P)²+14.1984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.3003
_reflns_number_gt                3873
_reflns_number_total             8272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917279c.txt
_cod_data_source_block           lmocu
_cod_database_code               7105317
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
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
C1 C 0.2906(3) 0.1801(2) 0.3680(6) 0.0668(18) Uani 1 1 d . . .
H1A H 0.2729 0.2059 0.3339 0.080 Uiso 1 1 calc R . .
H1B H 0.2691 0.1718 0.4339 0.080 Uiso 1 1 calc R . .
C2 C 0.2886(3) 0.1415(2) 0.2849(6) 0.072(2) Uani 1 1 d D . .
C3 C 0.3018(3) 0.1464(3) 0.1716(6) 0.082(2) Uani 1 1 d D . .
H3 H 0.3112 0.1746 0.1441 0.098 Uiso 1 1 calc R . .
C4 C 0.3013(3) 0.1099(3) 0.0987(7) 0.098(3) Uani 1 1 d D . .
H4 H 0.3113 0.1139 0.0236 0.118 Uiso 1 1 calc R . .
C5 C 0.2864(4) 0.0684(3) 0.1350(10) 0.112(3) Uani 1 1 d DU A .
C6 C 0.2708(4) 0.0622(3) 0.2432(9) 0.122(4) Uani 1 1 d D . .
H6 H 0.2594 0.0339 0.2672 0.146 Uiso 1 1 calc R . .
C7 C 0.2719(4) 0.0987(3) 0.3206(8) 0.100(3) Uani 1 1 d D . .
H7 H 0.2614 0.0941 0.3952 0.120 Uiso 1 1 calc R . .
C8 C 0.2852(6) 0.0292(4) 0.0581(11) 0.183(6) Uani 1 1 d DU . .
H8A H 0.2923 0.0357 -0.0172 0.220 Uiso 0.50 1 d PR A .
H8B H 0.2683 0.0008 0.0870 0.220 Uiso 0.50 1 d PR . .
C9 C 0.2807(13) -0.0072(5) 0.0646(19) 0.210(10) Uani 0.50 1 d PDU A 1
H9A H 0.2920 -0.0255 0.0054 0.252 Uiso 0.50 1 calc PR A 1
H9B H 0.2656 -0.0199 0.1294 0.252 Uiso 0.50 1 calc PR A 1
C91 C 0.3029(13) 0.0255(7) -0.0251(18) 0.210(10) Uani 0.50 1 d PDU A 2
H91A H 0.3073 -0.0029 -0.0563 0.252 Uiso 0.50 1 calc PR A 2
H91B H 0.3137 0.0508 -0.0655 0.252 Uiso 0.50 1 calc PR A 2
C10 C 0.3773(3) 0.1539(3) 0.4546(7) 0.089(3) Uani 1 1 d . . .
H10A H 0.3509 0.1318 0.4818 0.107 Uiso 1 1 calc R . .
H10B H 0.3990 0.1399 0.3957 0.107 Uiso 1 1 calc R . .
C11 C 0.4138(3) 0.1673(3) 0.5483(7) 0.091(2) Uani 1 1 d . . .
H11A H 0.4298 0.1408 0.5826 0.110 Uiso 1 1 calc R . .
H11B H 0.4435 0.1858 0.5192 0.110 Uiso 1 1 calc R . .
C12 C 0.3447(3) 0.1635(3) 0.7024(6) 0.075(2) Uani 1 1 d . . .
H12A H 0.3141 0.1543 0.6550 0.090 Uiso 1 1 calc R . .
H12B H 0.3297 0.1815 0.7636 0.090 Uiso 1 1 calc R . .
C13 C 0.3710(3) 0.1219(3) 0.7521(7) 0.083(2) Uani 1 1 d . . .
C14 C 0.3609(5) 0.0796(3) 0.7028(9) 0.116(3) Uani 1 1 d . . .
H14 H 0.3379 0.0780 0.6402 0.140 Uiso 1 1 calc R . .
C15 C 0.3835(5) 0.0413(4) 0.7430(10) 0.143(4) Uani 1 1 d D . .
H15 H 0.3751 0.0140 0.7087 0.172 Uiso 1 1 calc R . .
C16 C 0.4179(6) 0.0421(4) 0.8322(15) 0.176(6) Uani 1 1 d DU . .
C17 C 0.4281(5) 0.0839(4) 0.8860(11) 0.154(5) Uani 1 1 d D . .
H17 H 0.4511 0.0850 0.9486 0.184 Uiso 1 1 calc R . .
C18 C 0.4038(4) 0.1236(3) 0.8457(8) 0.112(3) Uani 1 1 d . . .
H18 H 0.4099 0.1508 0.8825 0.134 Uiso 1 1 calc R . .
C19 C 0.4426(8) 0.0007(4) 0.8808(16) 0.261(9) Uani 1 1 d DU . .
H19 H 0.4648 0.0054 0.9437 0.314 Uiso 1 1 calc R . .
C20 C 0.4384(7) -0.0378(4) 0.8519(17) 0.297(12) Uani 1 1 d DU . .
H20A H 0.4169 -0.0452 0.7897 0.357 Uiso 1 1 calc R . .
H20B H 0.4567 -0.0602 0.8917 0.357 Uiso 1 1 calc R . .
C21 C 0.4216(3) 0.2205(3) 0.7114(7) 0.088(2) Uani 1 1 d . . .
H21A H 0.4035 0.2258 0.7831 0.105 Uiso 1 1 calc R . .
H21B H 0.4549 0.2034 0.7259 0.105 Uiso 1 1 calc R . .
C22 C 0.4361(3) 0.2638(3) 0.6592(7) 0.086(2) Uani 1 1 d . . .
H22A H 0.4581 0.2814 0.7111 0.103 Uiso 1 1 calc R . .
H22B H 0.4576 0.2587 0.5914 0.103 Uiso 1 1 calc R . .
C23 C 0.3558(3) 0.3061(3) 0.7317(6) 0.073(2) Uani 1 1 d . . .
H23A H 0.3236 0.3223 0.7054 0.088 Uiso 1 1 calc R . .
H23B H 0.3429 0.2810 0.7767 0.088 Uiso 1 1 calc R . .
C24 C 0.3887(3) 0.3366(3) 0.8059(6) 0.077(2) Uani 1 1 d . . .
C25 C 0.4144(3) 0.3209(3) 0.9024(6) 0.088(2) Uani 1 1 d . . .
H25 H 0.4100 0.2910 0.9239 0.106 Uiso 1 1 calc R . .
C26 C 0.4468(3) 0.3495(3) 0.9674(7) 0.098(3) Uani 1 1 d D . .
H26 H 0.4633 0.3384 1.0326 0.118 Uiso 1 1 calc R . .
C27 C 0.4552(4) 0.3939(4) 0.9382(9) 0.106(3) Uani 1 1 d DU . .
C28 C 0.4278(4) 0.4097(4) 0.8444(9) 0.120(3) Uani 1 1 d D . .
H28 H 0.4316 0.4397 0.8237 0.144 Uiso 1 1 calc R . .
C29 C 0.3952(4) 0.3821(3) 0.7815(7) 0.101(3) Uani 1 1 d . . .
H29 H 0.3766 0.3940 0.7198 0.121 Uiso 1 1 calc R . .
C30 C 0.4910(4) 0.4242(4) 1.0056(11) 0.157(5) Uani 1 1 d DU . .
H30 H 0.4989 0.4518 0.9724 0.188 Uiso 1 1 calc R . .
C31 C 0.5118(5) 0.4181(5) 1.0989(12) 0.187(7) Uani 1 1 d DU . .
H31A H 0.5057 0.3913 1.1371 0.224 Uiso 1 1 calc R . .
H31B H 0.5336 0.4403 1.1313 0.224 Uiso 1 1 calc R . .
C32 C 0.3986(3) 0.3265(3) 0.5492(6) 0.083(2) Uani 1 1 d . . .
H32A H 0.3703 0.3494 0.5558 0.099 Uiso 1 1 calc R . .
H32B H 0.4335 0.3401 0.5698 0.099 Uiso 1 1 calc R . .
C33 C 0.4013(3) 0.3114(3) 0.4348(7) 0.085(2) Uani 1 1 d . . .
H33A H 0.4331 0.2919 0.4254 0.102 Uiso 1 1 calc R . .
H33B H 0.4058 0.3370 0.3851 0.102 Uiso 1 1 calc R . .
C34 C 0.3026(3) 0.3181(2) 0.3906(6) 0.0700(19) Uani 1 1 d . . .
H34A H 0.2727 0.3014 0.3557 0.084 Uiso 1 1 calc R . .
H34B H 0.2903 0.3269 0.4654 0.084 Uiso 1 1 calc R . .
C35 C 0.3123(3) 0.3600(3) 0.3227(7) 0.075(2) Uani 1 1 d D . .
C36 C 0.3169(3) 0.4026(3) 0.3726(8) 0.099(3) Uani 1 1 d D . .
H36 H 0.3110 0.4061 0.4496 0.119 Uiso 1 1 calc R . .
C37 C 0.3302(4) 0.4393(3) 0.3065(10) 0.123(4) Uani 1 1 d D . .
H37 H 0.3341 0.4672 0.3412 0.148 Uiso 1 1 calc R . .
C38 C 0.3377(4) 0.4367(4) 0.1952(11) 0.122(4) Uani 1 1 d DU . .
C39 C 0.3320(4) 0.3955(3) 0.1456(9) 0.111(3) Uani 1 1 d D . .
H39 H 0.3366 0.3928 0.0680 0.134 Uiso 1 1 calc R . .
C40 C 0.3199(4) 0.3586(3) 0.2074(7) 0.091(2) Uani 1 1 d D . .
H40 H 0.3165 0.3312 0.1706 0.109 Uiso 1 1 calc R . .
C41 C 0.3529(5) 0.4741(4) 0.1187(12) 0.199(8) Uani 1 1 d DU . .
H41 H 0.3496 0.4682 0.0419 0.239 Uiso 1 1 calc R . .
C42 C 0.3694(7) 0.5119(5) 0.1434(16) 0.311(15) Uani 1 1 d DU . .
H42A H 0.3736 0.5200 0.2187 0.373 Uiso 1 1 calc R . .
H42B H 0.3776 0.5325 0.0867 0.373 Uiso 1 1 calc R . .
C43 C 0.3603(3) 0.2609(3) 0.2961(6) 0.078(2) Uani 1 1 d . . .
H43A H 0.3259 0.2589 0.2546 0.093 Uiso 1 1 calc R . .
H43B H 0.3869 0.2766 0.2493 0.093 Uiso 1 1 calc R . .
C44 C 0.3807(3) 0.2153(3) 0.3218(6) 0.081(2) Uani 1 1 d . . .
H44A H 0.3807 0.1974 0.2534 0.098 Uiso 1 1 calc R . .
H44B H 0.4183 0.2171 0.3492 0.098 Uiso 1 1 calc R . .
N1 N 0.3466(2) 0.1937(2) 0.4061(5) 0.0668(15) Uani 1 1 d . . .
N2 N 0.3829(2) 0.1927(2) 0.6336(5) 0.0760(17) Uani 1 1 d . . .
N3 N 0.3858(2) 0.2879(2) 0.6312(5) 0.0753(17) Uani 1 1 d . . .
N4 N 0.3513(2) 0.2868(2) 0.4037(5) 0.0672(15) Uani 1 1 d . . .
O1 O 0.6590(3) 0.2202(3) 0.5508(5) 0.123(2) Uani 1 1 d . . .
H1W H 0.6266 0.2211 0.5216 0.148 Uiso 1 1 d R . .
H2W H 0.6846 0.2301 0.5096 0.148 Uiso 1 1 d R . .
O2 O 0.5000 0.2909(5) 0.2500 0.080(4) Uani 0.50 2 d SP . .
H3W H 0.5100 0.2710 0.3020 0.097 Uiso 0.50 1 d PR . .
O3 O 0.5000 0.1445(5) 0.2500 0.121(6) Uani 0.50 2 d SP . .
H4W H 0.5090 0.1644 0.2980 0.145 Uiso 0.50 1 d PR . .
Cl1 Cl 0.25444(7) 0.24256(6) 0.60281(15) 0.0736(6) Uani 1 1 d . . .
Cl2 Cl 0.53870(10) 0.22310(11) 0.4420(2) 0.1224(10) Uani 1 1 d . . .
Cu1 Cu 0.34490(3) 0.24075(3) 0.53362(6) 0.0592(4) Uani 1 1 d . . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 115.6(5) . . ?
N1 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C7 116.9(7) . . ?
C3 C2 C1 123.0(7) . . ?
C7 C2 C1 120.1(7) . . ?
C2 C3 C4 121.3(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.1(8) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 120.1(8) . . ?
C6 C5 C8 118.1(10) . . ?
C4 C5 C8 121.8(11) . . ?
C5 C6 C7 120.3(9) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.3(8) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C91 C8 C9 90.2(18) . . ?
C91 C8 C5 129.3(16) . . ?
C9 C8 C5 137.8(15) . . ?
C91 C8 H8A 21.8 . . ?
C9 C8 H8A 107.0 . . ?
C5 C8 H8A 115.1 . . ?
C91 C8 H8B 112.9 . . ?
C9 C8 H8B 25.4 . . ?
C5 C8 H8B 117.6 . . ?
H8A C8 H8B 125.5 . . ?
C8 C9 H8B 66.3 . . ?
C8 C9 H9A 120.0 . . ?
H8B C9 H9A 156.6 . . ?
C8 C9 H9B 120.0 . . ?
H8B C9 H9B 59.0 . . ?
H9A C9 H9B 120.0 . . ?
C8 C91 H8A 57.7 . . ?
C8 C91 H91A 120.0 . . ?
H8A C91 H91A 147.0 . . ?
C8 C91 H91B 120.0 . . ?
H8A C91 H91B 72.3 . . ?
H91A C91 H91B 120.0 . . ?
C11 C10 N1 111.6(6) . . ?
C11 C10 H10A 109.3 . . ?
N1 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
N1 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 C10 110.5(6) . . ?
N2 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N2 C12 C13 114.8(6) . . ?
N2 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C18 C13 C14 118.0(8) . . ?
C18 C13 C12 122.2(8) . . ?
C14 C13 C12 119.8(8) . . ?
C15 C14 C13 122.5(10) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C14 120.9(11) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 118.4(10) . . ?
C15 C16 C19 122.7(12) . . ?
C17 C16 C19 118.8(12) . . ?
C18 C17 C16 120.8(11) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C13 C18 C17 119.4(10) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C16 130.3(13) . . ?
C20 C19 H19 114.9 . . ?
C16 C19 H19 114.9 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
C22 C21 N2 111.1(6) . . ?
C22 C21 H21A 109.4 . . ?
N2 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
N2 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N3 C22 C21 109.1(6) . . ?
N3 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
N3 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 N3 115.4(6) . . ?
C24 C23 H23A 108.4 . . ?
N3 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
N3 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C29 116.8(7) . . ?
C25 C24 C23 121.3(8) . . ?
C29 C24 C23 121.9(7) . . ?
C24 C25 C26 120.2(8) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 122.1(8) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C26 117.3(8) . . ?
C28 C27 C30 120.5(10) . . ?
C26 C27 C30 122.2(10) . . ?
C29 C28 C27 120.9(10) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C24 122.6(9) . . ?
C28 C29 H29 118.7 . . ?
C24 C29 H29 118.7 . . ?
C31 C30 C27 129.3(13) . . ?
C31 C30 H30 115.3 . . ?
C27 C30 H30 115.3 . . ?
C30 C31 H31A 120.0 . . ?
C30 C31 H31B 120.0 . . ?
H31A C31 H31B 120.0 . . ?
C33 C32 N3 111.9(6) . . ?
C33 C32 H32A 109.2 . . ?
N3 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
N3 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 N4 111.0(6) . . ?
C32 C33 H33A 109.4 . . ?
N4 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
N4 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 N4 116.3(5) . . ?
C35 C34 H34A 108.2 . . ?
N4 C34 H34A 108.2 . . ?
C35 C34 H34B 108.2 . . ?
N4 C34 H34B 108.2 . . ?
H34A C34 H34B 107.4 . . ?
C40 C35 C36 115.7(7) . . ?
C40 C35 C34 121.8(7) . . ?
C36 C35 C34 122.5(7) . . ?
C37 C36 C35 119.6(9) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 C36 123.1(10) . . ?
C38 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C37 C38 C39 117.6(9) . . ?
C37 C38 C41 126.5(12) . . ?
C39 C38 C41 115.9(11) . . ?
C40 C39 C38 121.1(10) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C35 122.9(9) . . ?
C39 C40 H40 118.6 . . ?
C35 C40 H40 118.6 . . ?
C42 C41 C38 128.5(14) . . ?
C42 C41 H41 115.7 . . ?
C38 C41 H41 115.7 . . ?
C41 C42 H42A 120.0 . . ?
C41 C42 H42B 120.0 . . ?
H42A C42 H42B 120.0 . . ?
C44 C43 N4 110.1(6) . . ?
C44 C43 H43A 109.6 . . ?
N4 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
N4 C43 H43B 109.6 . . ?
H43A C43 H43B 108.2 . . ?
N1 C44 C43 111.0(6) . . ?
N1 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
N1 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 N1 C1 115.7(5) . . ?
C44 N1 C10 109.2(6) . . ?
C1 N1 C10 110.6(5) . . ?
C44 N1 Cu1 102.4(4) . . ?
C1 N1 Cu1 112.9(4) . . ?
C10 N1 Cu1 105.3(4) . . ?
C11 N2 C12 113.1(6) . . ?
C11 N2 C21 111.8(6) . . ?
C12 N2 C21 110.9(5) . . ?
C11 N2 Cu1 100.8(4) . . ?
C12 N2 Cu1 115.6(4) . . ?
C21 N2 Cu1 104.0(4) . . ?
C22 N3 C23 113.9(6) . . ?
C22 N3 C32 110.1(6) . . ?
C23 N3 C32 109.4(6) . . ?
C22 N3 Cu1 101.2(4) . . ?
C23 N3 Cu1 117.1(4) . . ?
C32 N3 Cu1 104.5(4) . . ?
C33 N4 C43 110.3(6) . . ?
C33 N4 C34 111.5(6) . . ?
C43 N4 C34 110.0(5) . . ?
C33 N4 Cu1 101.9(4) . . ?
C43 N4 Cu1 107.7(4) . . ?
C34 N4 Cu1 115.2(4) . . ?
H1W O1 H2W 115.7 . . ?
N1 Cu1 N4 84.4(2) . . ?
N1 Cu1 N3 149.3(2) . . ?
N4 Cu1 N3 86.1(2) . . ?
N1 Cu1 N2 86.6(2) . . ?
N4 Cu1 N2 148.2(2) . . ?
N3 Cu1 N2 86.3(3) . . ?
N1 Cu1 Cl1 106.91(15) . . ?
N4 Cu1 Cl1 108.39(15) . . ?
N3 Cu1 Cl1 103.77(16) . . ?
N2 Cu1 Cl1 103.44(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.489(8) . ?
C1 C2 1.512(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.387(9) . ?
C2 C7 1.404(10) . ?
C3 C4 1.388(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.349(13) . ?
C5 C8 1.479(8) . ?
C6 C7 1.421(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C91 1.082(10) . ?
C8 C9 1.091(10) . ?
C8 H8A 0.9300 . ?
C8 H8B 0.9997 . ?
C9 H8B 0.4677 . ?
C9 H9A 0.9300 . ?
C9 H9B 0.9300 . ?
C91 H8A 0.4082 . ?
C91 H91A 0.9300 . ?
C91 H91B 0.9300 . ?
C10 C11 1.476(10) . ?
C10 N1 1.511(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.467(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.509(9) . ?
C12 C13 1.512(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.365(11) . ?
C13 C14 1.410(12) . ?
C14 C15 1.350(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.348(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.419(16) . ?
C16 C19 1.485(8) . ?
C17 C18 1.404(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.199(9) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9300 . ?
C20 H20B 0.9300 . ?
C21 C22 1.471(10) . ?
C21 N2 1.555(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N3 1.456(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.495(9) . ?
C23 N3 1.497(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.384(10) . ?
C24 C29 1.391(11) . ?
C25 C26 1.393(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(12) . ?
C27 C30 1.487(8) . ?
C28 C29 1.364(12) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.228(15) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9300 . ?
C31 H31B 0.9300 . ?
C32 C33 1.430(10) . ?
C32 N3 1.536(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N4 1.465(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.503(9) . ?
C34 N4 1.513(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C40 1.379(10) . ?
C35 C36 1.402(10) . ?
C36 C37 1.382(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.333(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.365(14) . ?
C38 C41 1.482(8) . ?
C39 C40 1.351(11) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.229(5) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9300 . ?
C42 H42B 0.9300 . ?
C43 C44 1.477(10) . ?
C43 N4 1.504(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 N1 1.448(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
N1 Cu1 2.060(6) . ?
N2 Cu1 2.073(6) . ?
N3 Cu1 2.071(6) . ?
N4 Cu1 2.065(6) . ?
O1 H1W 0.8588 . ?
O1 H2W 0.8427 . ?
O2 H3W 0.8875 . ?
O3 H4W 0.8495 . ?
Cl1 Cu1 2.3444(18) . ?
