#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305520.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_4305520
loop_
_publ_author_name
'Jeffery A. Driscoll'
'Paul H. Keyes'
'Mary Jane Heeg'
'Paul A. Heiney'
'Claudio N. Verani'
_publ_contact_author             'Claudio N. Verani'
_publ_contact_author_address
; Department of Chemistry
Wayne State University
5101 Cass Ave.
Detroit, Michigan 48202
U.S.A.
;
_publ_contact_author_email       cnverani@chem.wayne.edu
_publ_contact_author_phone       '313 577 1076'
_publ_section_title
;
Influence of the Apical Ligand in the Thermotropic Mesomorphism of Cationic
Copper-Based Surfactants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7225
_journal_page_last               7232
_journal_paper_doi               10.1021/ic8005162
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C48 H88 Cl2 Cu N4 O8'
_chemical_formula_weight         983.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.810(2)
_cell_angle_beta                 98.506(3)
_cell_angle_gamma                110.466(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9383(4)
_cell_length_b                   11.8276(5)
_cell_length_c                   23.9031(12)
_cell_measurement_reflns_used    8965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.
_cell_measurement_theta_min      2.3
_cell_volume                     2596.8(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX2 kappa'
_diffrn_measurement_method       'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            43568
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.9185
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         12724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0601P)²+2.6289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                8903
_reflns_number_total             12724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8005162-file001_2.cif
_cod_data_source_block           lonc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305520
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.84499(3) 0.89171(3) 0.596500(14) 0.01620(9) Uani 1 1 d . . .
N1 N 0.8962(2) 1.07158(18) 0.60737(9) 0.0164(4) Uani 1 1 d . . .
C1 C 1.0295(3) 1.1602(2) 0.61399(11) 0.0177(5) Uani 1 1 d . . .
H1 H 1.1134 1.1381 0.6197 0.021 Uiso 1 1 calc R . .
C2 C 1.0477(3) 1.2818(2) 0.61268(11) 0.0199(5) Uani 1 1 d . . .
H2 H 1.1422 1.3420 0.6166 0.024 Uiso 1 1 calc R . .
C3 C 0.9253(3) 1.3134(2) 0.60557(12) 0.0221(6) Uani 1 1 d . . .
H3 H 0.9348 1.3961 0.6050 0.026 Uiso 1 1 calc R . .
C4 C 0.7877(3) 1.2233(2) 0.59923(11) 0.0211(5) Uani 1 1 d . . .
H4 H 0.7024 1.2436 0.5941 0.025 Uiso 1 1 calc R . .
C5 C 0.7779(3) 1.1032(2) 0.60054(11) 0.0170(5) Uani 1 1 d . . .
C6 C 0.6337(3) 1.0002(2) 0.59298(11) 0.0185(5) Uani 1 1 d . . .
H6A H 0.5642 1.0228 0.6123 0.022 Uiso 1 1 calc R . .
H6B H 0.5926 0.9818 0.5522 0.022 Uiso 1 1 calc R . .
N2 N 0.6564(2) 0.89258(18) 0.61764(9) 0.0181(4) Uani 1 1 d . . .
C7 C 0.6552(3) 0.8983(2) 0.67981(12) 0.0223(6) Uani 1 1 d . A .
C8 C 0.6758(3) 0.7909(3) 0.70895(14) 0.0315(7) Uani 1 1 d . . .
C9 C 0.6484(6) 0.7709(5) 0.7642(2) 0.0218(11) Uiso 0.50 1 d P A 1
C9' C 0.6717(7) 0.8247(6) 0.7774(3) 0.0302(13) Uiso 0.50 1 d P A 2
C10 C 0.6476(6) 0.6500(5) 0.7842(2) 0.0213(11) Uiso 0.50 1 d P A 1
C10' C 0.7053(7) 0.7384(6) 0.8198(3) 0.0329(13) Uiso 0.50 1 d P A 2
C11 C 0.5931(4) 0.6239(3) 0.83611(16) 0.0416(8) Uani 1 1 d . . .
C12 C 0.6069(6) 0.4991(5) 0.8595(2) 0.0240(11) Uiso 0.50 1 d P A 1
C12' C 0.6250(7) 0.5614(6) 0.8800(3) 0.0303(13) Uiso 0.50 1 d P A 2
C13 C 0.5341(5) 0.4582(3) 0.9074(2) 0.0662(14) Uani 1 1 d . . .
C14 C 0.5635(6) 0.3416(5) 0.9326(2) 0.0251(12) Uiso 0.50 1 d P A 1
C14' C 0.5608(7) 0.3983(6) 0.9488(3) 0.0300(13) Uiso 0.50 1 d P A 2
C15 C 0.4839(6) 0.2971(3) 0.9798(2) 0.0825(18) Uani 1 1 d . . .
C16 C 0.5211(6) 0.1833(5) 1.0062(2) 0.0233(11) Uiso 0.50 1 d P A 1
C17 C 0.4706(6) 0.1478(5) 1.0632(3) 0.0225(11) Uiso 0.50 1 d P A 1
C18 C 0.4782(6) 0.0267(5) 1.0798(2) 0.0252(12) Uiso 0.50 1 d P A 1
C19 C 0.4291(7) -0.0089(5) 1.1373(3) 0.0257(12) Uiso 0.50 1 d P A 1
C20 C 0.4340(7) -0.1301(6) 1.1539(3) 0.0295(13) Uiso 0.50 1 d P A 1
C21 C 0.3869(8) -0.1623(6) 1.2114(3) 0.0344(15) Uiso 0.50 1 d P A 1
C22 C 0.3782(8) -0.2913(7) 1.2255(3) 0.0400(15) Uiso 0.50 1 d P A 1
C16' C 0.5107(6) 0.2381(6) 1.0211(3) 0.0290(13) Uiso 0.50 1 d P A 2
C17' C 0.4051(7) 0.1277(5) 1.0419(3) 0.0280(13) Uiso 0.50 1 d P A 2
C18' C 0.4677(6) 0.0789(6) 1.0928(3) 0.0272(12) Uiso 0.50 1 d P A 2
C19' C 0.3625(7) -0.0316(5) 1.1155(3) 0.0279(13) Uiso 0.50 1 d P A 2
C20' C 0.4306(6) -0.0774(6) 1.1671(3) 0.0281(13) Uiso 0.50 1 d P A 2
C21' C 0.3260(8) -0.1831(6) 1.1926(3) 0.0295(13) Uiso 0.50 1 d P A 2
C22' C 0.3958(7) -0.2292(6) 1.2435(3) 0.0336(14) Uiso 0.50 1 d P A 2
C23 C 0.3081(5) -0.3328(4) 1.2737(2) 0.0620(12) Uani 1 1 d . . .
C24 C 0.3703(8) -0.3849(7) 1.3157(3) 0.0456(17) Uiso 0.50 1 d P A 1
C24' C 0.3074(10) -0.4561(9) 1.2938(4) 0.064(2) Uiso 0.50 1 d P A 2
N3 N 0.7870(2) 0.71558(18) 0.57345(9) 0.0170(4) Uani 1 1 d . . .
C25 C 0.6609(3) 0.6254(2) 0.57677(12) 0.0205(5) Uani 1 1 d . . .
H25 H 0.5923 0.6417 0.5962 0.025 Uiso 1 1 calc R . .
C26 C 0.6277(3) 0.5097(2) 0.55284(11) 0.0206(5) Uani 1 1 d . . .
H26 H 0.5388 0.4473 0.5566 0.025 Uiso 1 1 calc R . .
C27 C 0.7261(3) 0.4863(2) 0.52326(11) 0.0212(6) Uani 1 1 d . . .
H27 H 0.7045 0.4082 0.5056 0.025 Uiso 1 1 calc R . .
C28 C 0.8562(3) 0.5785(2) 0.51986(11) 0.0182(5) Uani 1 1 d . . .
H28 H 0.9256 0.5639 0.5002 0.022 Uiso 1 1 calc R . .
C29 C 0.8844(3) 0.6922(2) 0.54540(11) 0.0163(5) Uani 1 1 d . . .
C30 C 1.0197(3) 0.7987(2) 0.54168(11) 0.0178(5) Uani 1 1 d . . .
H30A H 1.1042 0.7721 0.5439 0.021 Uiso 1 1 calc R . .
H30B H 1.0085 0.8351 0.5050 0.021 Uiso 1 1 calc R . .
N4 N 1.0442(2) 0.88961(17) 0.58941(9) 0.0162(4) Uani 1 1 d . . .
C31 C 1.1175(3) 0.8554(2) 0.64208(11) 0.0193(5) Uani 1 1 d . . .
H31A H 1.2152 0.8584 0.6362 0.023 Uiso 1 1 calc R . .
H31B H 1.0607 0.7710 0.6489 0.023 Uiso 1 1 calc R . .
C32 C 1.1340(3) 0.9372(2) 0.69469(12) 0.0243(6) Uani 1 1 d . . .
H32A H 1.1980 1.0206 0.6896 0.029 Uiso 1 1 calc R . .
H32B H 1.0376 0.9392 0.6994 0.029 Uiso 1 1 calc R . .
C33 C 1.1988(3) 0.8917(3) 0.74764(12) 0.0279(6) Uani 1 1 d . . .
H33A H 1.2244 0.9539 0.7794 0.033 Uiso 1 1 calc R . .
H33B H 1.2899 0.8816 0.7408 0.033 Uiso 1 1 calc R . .
C34 C 1.0978(3) 0.7721(3) 0.76517(12) 0.0309(7) Uani 1 1 d . . .
H34A H 1.0713 0.7101 0.7332 0.037 Uiso 1 1 calc R . .
H34B H 1.0072 0.7825 0.7725 0.037 Uiso 1 1 calc R . .
C35 C 1.1638(3) 0.7258(3) 0.81794(13) 0.0351(7) Uani 1 1 d . . .
H35A H 1.2528 0.7129 0.8103 0.042 Uiso 1 1 calc R . .
H35B H 1.1927 0.7884 0.8498 0.042 Uiso 1 1 calc R . .
C36 C 1.0601(4) 0.6087(3) 0.83541(13) 0.0389(8) Uani 1 1 d . . .
H36A H 1.0315 0.5466 0.8034 0.047 Uiso 1 1 calc R . .
H36B H 0.9710 0.6220 0.8426 0.047 Uiso 1 1 calc R . .
C37 C 1.1216(4) 0.5603(4) 0.88768(14) 0.0457(9) Uani 1 1 d . . .
H37A H 1.2097 0.5455 0.8804 0.055 Uiso 1 1 calc R . .
H37B H 1.1515 0.6227 0.9197 0.055 Uiso 1 1 calc R . .
C38 C 1.0155(4) 0.4446(4) 0.90483(14) 0.0490(10) Uani 1 1 d . . .
H38A H 0.9848 0.3828 0.8726 0.059 Uiso 1 1 calc R . .
H38B H 0.9278 0.4599 0.9123 0.059 Uiso 1 1 calc R . .
C39 C 1.0754(5) 0.3933(4) 0.95713(15) 0.0588(12) Uani 1 1 d . . .
H39A H 1.1637 0.3787 0.9498 0.071 Uiso 1 1 calc R . .
H39B H 1.1050 0.4546 0.9895 0.071 Uiso 1 1 calc R . .
C40 C 0.9692(6) 0.2769(4) 0.97363(15) 0.0660(14) Uani 1 1 d . . .
H40A H 0.9408 0.2150 0.9415 0.079 Uiso 1 1 calc R . .
H40B H 0.8803 0.2910 0.9805 0.079 Uiso 1 1 calc R . .
C41 C 1.0296(6) 0.2279(4) 1.02623(16) 0.0753(16) Uani 1 1 d . . .
H41A H 1.0575 0.2897 1.0584 0.090 Uiso 1 1 calc R . .
H41B H 1.1189 0.2145 1.0194 0.090 Uiso 1 1 calc R . .
C42 C 0.9229(6) 0.1097(4) 1.04293(16) 0.0774(17) Uani 1 1 d . . .
H42A H 0.8337 0.1232 1.0498 0.093 Uiso 1 1 calc R . .
H42B H 0.8949 0.0480 1.0108 0.093 Uiso 1 1 calc R . .
C43 C 0.9832(6) 0.0604(4) 1.09542(16) 0.0779(17) Uani 1 1 d . . .
H43A H 1.0726 0.0473 1.0885 0.093 Uiso 1 1 calc R . .
H43B H 1.0114 0.1224 1.1275 0.093 Uiso 1 1 calc R . .
C44 C 0.8808(6) -0.0553(5) 1.11253(16) 0.0775(17) Uani 1 1 d . . .
H44A H 0.8504 -0.1167 1.0801 0.093 Uiso 1 1 calc R . .
H44B H 0.7926 -0.0416 1.1206 0.093 Uiso 1 1 calc R . .
C45 C 0.9432(6) -0.1059(4) 1.16419(16) 0.0705(15) Uani 1 1 d . . .
H45A H 0.9746 -0.0442 1.1965 0.085 Uiso 1 1 calc R . .
H45B H 1.0307 -0.1207 1.1560 0.085 Uiso 1 1 calc R . .
C46 C 0.8371(5) -0.2233(4) 1.18173(16) 0.0638(13) Uani 1 1 d . . .
H46A H 0.7533 -0.2071 1.1930 0.077 Uiso 1 1 calc R . .
H46B H 0.7996 -0.2831 1.1485 0.077 Uiso 1 1 calc R . .
C47 C 0.9042(5) -0.2781(4) 1.23034(15) 0.0517(10) Uani 1 1 d . . .
H47A H 0.9406 -0.2189 1.2637 0.062 Uiso 1 1 calc R . .
H47B H 0.9887 -0.2936 1.2193 0.062 Uiso 1 1 calc R . .
C48 C 0.7980(5) -0.3954(4) 1.24685(17) 0.0606(11) Uani 1 1 d . . .
H48A H 0.7223 -0.3785 1.2637 0.073 Uiso 1 1 calc R . .
H48B H 0.8503 -0.4322 1.2745 0.073 Uiso 1 1 calc R . .
H48C H 0.7531 -0.4513 1.2130 0.073 Uiso 1 1 calc R . .
Cl1 Cl 0.66182(6) 0.84258(5) 0.45424(3) 0.01744(13) Uani 1 1 d . . .
O1 O 0.78744(18) 0.92237(15) 0.49392(8) 0.0209(4) Uani 1 1 d . . .
O2 O 0.6836(2) 0.73173(16) 0.44236(8) 0.0237(4) Uani 1 1 d . . .
O3 O 0.6519(2) 0.90418(17) 0.40283(8) 0.0238(4) Uani 1 1 d . . .
O4 O 0.53233(19) 0.81905(17) 0.47914(8) 0.0248(4) Uani 1 1 d . . .
Cl2 Cl 0.28848(6) 0.63122(5) 0.62749(3) 0.01945(14) Uani 1 1 d . . .
O5 O 0.3569(2) 0.72515(16) 0.59104(9) 0.0261(4) Uani 1 1 d . . .
O6 O 0.3522(2) 0.53912(16) 0.62669(9) 0.0279(5) Uani 1 1 d . . .
O7 O 0.13500(19) 0.58061(16) 0.60543(9) 0.0276(5) Uani 1 1 d . . .
O8 O 0.3109(2) 0.68371(18) 0.68402(9) 0.0307(5) Uani 1 1 d . . .
H7A H 0.5614 0.9037 0.6863 0.050 Uiso 1 1 d . . .
H7B H 0.7337 0.9733 0.6972 0.050 Uiso 1 1 d . . .
H8A H 0.6127 0.7171 0.6852 0.050 Uiso 1 1 d . . .
H8B H 0.7776 0.7973 0.7089 0.050 Uiso 1 1 d . . .
H9A H 0.5531 0.7787 0.7671 0.050 Uiso 0.50 1 d P . .
H9B H 0.7238 0.8371 0.7903 0.050 Uiso 0.50 1 d P . .
H10A H 0.5870 0.5855 0.7546 0.050 Uiso 0.50 1 d P . .
H10B H 0.7484 0.6492 0.7889 0.050 Uiso 0.50 1 d P . .
H11A H 0.4896 0.6168 0.8308 0.050 Uiso 1 1 d . . .
H11B H 0.6482 0.6921 0.8652 0.050 Uiso 1 1 d . . .
H12A H 0.5680 0.4351 0.8282 0.050 Uiso 0.50 1 d P . .
H12B H 0.7123 0.5120 0.8711 0.050 Uiso 0.50 1 d P . .
H13A H 0.4265 0.4363 0.8951 0.050 Uiso 1 1 d . . .
H13B H 0.5649 0.5249 0.9375 0.050 Uiso 1 1 d . . .
H14A H 0.5365 0.2767 0.9020 0.050 Uiso 0.50 1 d P . .
H14B H 0.6713 0.3652 0.9461 0.050 Uiso 0.50 1 d P . .
H15A H 0.3773 0.2714 0.9670 0.050 Uiso 1 1 d . . .
H15B H 0.5098 0.3636 1.0108 0.050 Uiso 1 1 d . . .
H16A H 0.4785 0.1136 0.9788 0.050 Uiso 0.50 1 d P . .
H16B H 0.6295 0.2056 1.0121 0.050 Uiso 0.50 1 d P . .
H17A H 0.5304 0.2110 1.0935 0.050 Uiso 0.50 1 d P . .
H17B H 0.3683 0.1434 1.0606 0.050 Uiso 0.50 1 d P . .
H18A H 0.5811 0.0309 1.0818 0.050 Uiso 0.50 1 d P . .
H18B H 0.4177 -0.0364 1.0501 0.050 Uiso 0.50 1 d P . .
H19A H 0.4928 0.0545 1.1672 0.050 Uiso 0.50 1 d P . .
H19B H 0.3290 -0.0105 1.1356 0.050 Uiso 0.50 1 d P . .
H20A H 0.5369 -0.1276 1.1562 0.050 Uiso 0.50 1 d P . .
H20B H 0.3733 -0.1928 1.1242 0.050 Uiso 0.50 1 d P . .
H21A H 0.4527 -0.1038 1.2418 0.050 Uiso 0.50 1 d P . .
H21B H 0.2872 -0.1584 1.2104 0.050 Uiso 0.50 1 d P . .
H22A H 0.3278 -0.3475 1.1917 0.050 Uiso 0.50 1 d P . .
H22B H 0.4799 -0.2910 1.2335 0.050 Uiso 0.50 1 d P . .
H23A H 0.2914 -0.2638 1.2916 0.050 Uiso 1 1 d . . .
H23B H 0.2084 -0.3930 1.2585 0.050 Uiso 1 1 d . . .
H24A H 0.3335 -0.4741 1.3076 0.050 Uiso 0.50 1 d P . .
H24B H 0.3472 -0.3672 1.3524 0.050 Uiso 0.50 1 d P . .
H24C H 0.4763 -0.3544 1.3173 0.050 Uiso 0.50 1 d P . .
H9C H 0.7448 0.9088 0.7891 0.050 Uiso 0.50 1 d P . .
H9D H 0.5756 0.8284 0.7811 0.050 Uiso 0.50 1 d P . .
H10C H 0.7806 0.7131 0.8060 0.050 Uiso 0.50 1 d P . .
H10D H 0.7558 0.7885 0.8562 0.050 Uiso 0.50 1 d P . .
H12C H 0.6773 0.6247 0.9118 0.050 Uiso 0.50 1 d P . .
H12D H 0.7023 0.5342 0.8689 0.050 Uiso 0.50 1 d P . .
H14C H 0.6146 0.4640 0.9796 0.050 Uiso 0.50 1 d P . .
H14D H 0.6385 0.3727 0.9372 0.050 Uiso 0.50 1 d P . .
H16C H 0.5530 0.2985 1.0553 0.050 Uiso 0.50 1 d P . .
H16D H 0.5931 0.2146 1.0134 0.050 Uiso 0.50 1 d P . .
H17C H 0.3211 0.1487 1.0518 0.050 Uiso 0.50 1 d P . .
H17D H 0.3644 0.0638 1.0107 0.050 Uiso 0.50 1 d P . .
H18C H 0.5100 0.1442 1.1240 0.050 Uiso 0.50 1 d P . .
H18D H 0.5500 0.0573 1.0830 0.050 Uiso 0.50 1 d P . .
H19C H 0.3219 -0.0970 1.0851 0.050 Uiso 0.50 1 d P . .
H19D H 0.2809 -0.0100 1.1259 0.050 Uiso 0.50 1 d P . .
H20C H 0.4781 -0.0096 1.1970 0.050 Uiso 0.50 1 d P . .
H20D H 0.5099 -0.1028 1.1565 0.050 Uiso 0.50 1 d P . .
H21C H 0.2467 -0.1574 1.2039 0.050 Uiso 0.50 1 d P . .
H21D H 0.2766 -0.2505 1.1626 0.050 Uiso 0.50 1 d P . .
H22C H 0.4745 -0.2519 1.2310 0.050 Uiso 0.50 1 d P . .
H22D H 0.4446 -0.1595 1.2720 0.050 Uiso 0.50 1 d P . .
H24D H 0.2431 -0.5244 1.2683 0.050 Uiso 0.50 1 d P . .
H24E H 0.2794 -0.4685 1.3325 0.050 Uiso 0.50 1 d P . .
H24F H 0.4088 -0.4589 1.2980 0.050 Uiso 0.50 1 d P . .
H1N2 H 0.5805 0.8261 0.6013 0.050 Uiso 1 1 d . . .
H1N4 H 1.1040 0.9606 0.5812 0.050 Uiso 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 0.0000 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'
O O 0.0106 0.0060 '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
N3 Cu1 N1 171.53(9) . . ?
N3 Cu1 N2 99.68(8) . . ?
N1 Cu1 N2 81.34(8) . . ?
N3 Cu1 N4 81.70(8) . . ?
N1 Cu1 N4 98.72(8) . . ?
N2 Cu1 N4 170.36(9) . . ?
N3 Cu1 O1 87.05(7) . . ?
N1 Cu1 O1 84.47(7) . . ?
N2 Cu1 O1 96.43(8) . . ?
N4 Cu1 O1 93.17(7) . . ?
C5 N1 C1 118.6(2) . . ?
C5 N1 Cu1 112.29(16) . . ?
C1 N1 Cu1 128.61(16) . . ?
N1 C1 C2 122.4(2) . . ?
C3 C2 C1 118.5(2) . . ?
C2 C3 C4 119.7(2) . . ?
C5 C4 C3 118.6(2) . . ?
N1 C5 C4 122.2(2) . . ?
N1 C5 C6 115.8(2) . . ?
C4 C5 C6 122.1(2) . . ?
N2 C6 C5 108.7(2) . . ?
C6 N2 C7 109.95(19) . . ?
C6 N2 Cu1 105.88(15) . . ?
C7 N2 Cu1 114.22(16) . . ?
N2 C7 C8 114.0(2) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 C9' 21.9(3) . . ?
C7 C8 C9' 102.6(3) . . ?
C8 C9 C10 114.8(5) . . ?
C10' C9' C8 115.6(5) . . ?
C11 C10 C9 112.9(4) . . ?
C11 C10' C9' 125.0(5) . . ?
C12' C11 C10 132.3(4) . . ?
C12' C11 C10' 122.1(5) . . ?
C10 C11 C10' 50.0(3) . . ?
C12' C11 C12 30.5(3) . . ?
C10 C11 C12 111.7(3) . . ?
C10' C11 C12 131.9(4) . . ?
C13 C12 C11 114.3(4) . . ?
C11 C12' C13 132.3(5) . . ?
C14' C13 C12 131.9(5) . . ?
C14' C13 C12' 133.6(6) . . ?
C12 C13 C12' 33.0(3) . . ?
C14' C13 C14 28.4(3) . . ?
C12 C13 C14 112.4(4) . . ?
C12' C13 C14 131.7(4) . . ?
C15 C14 C13 112.1(4) . . ?
C13 C14' C15 139.3(6) . . ?
C16' C15 C14' 139.1(6) . . ?
C16' C15 C14 130.7(5) . . ?
C14' C15 C14 30.9(3) . . ?
C16' C15 C16 27.8(3) . . ?
C14' C15 C16 134.0(5) . . ?
C14 C15 C16 111.1(4) . . ?
C17 C16 C15 115.2(4) . . ?
C18 C17 C16 113.0(5) . . ?
C17 C18 C19 113.2(5) . . ?
C20 C19 C18 113.8(5) . . ?
C19 C20 C21 112.7(5) . . ?
C20 C21 C22 112.3(5) . . ?
C23 C22 C21 113.6(6) . . ?
C15 C16' C17' 126.9(6) . . ?
C18' C17' C16' 114.8(6) . . ?
C17' C18' C19' 115.9(5) . . ?
C20' C19' C18' 114.0(5) . . ?
C19' C20' C21' 115.1(5) . . ?
C22' C21' C20' 114.5(6) . . ?
C23 C22' C21' 121.4(5) . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 C22' 122.6(5) . . ?
C22 C23 C22' 31.4(3) . . ?
C24 C23 C24' 37.4(4) . . ?
C22 C23 C24' 116.8(5) . . ?
C22' C23 C24' 140.5(5) . . ?
C25 N3 C29 118.7(2) . . ?
C25 N3 Cu1 128.32(17) . . ?
C29 N3 Cu1 112.46(16) . . ?
N3 C25 C26 122.3(2) . . ?
C25 C26 C27 118.9(2) . . ?
C28 C27 C26 119.0(2) . . ?
C27 C28 C29 119.4(2) . . ?
N3 C29 C28 121.5(2) . . ?
N3 C29 C30 115.4(2) . . ?
C28 C29 C30 123.0(2) . . ?
N4 C30 C29 108.9(2) . . ?
C30 N4 C31 109.95(18) . . ?
C30 N4 Cu1 105.52(14) . . ?
C31 N4 Cu1 112.94(15) . . ?
N4 C31 C32 113.5(2) . . ?
C33 C32 C31 110.9(2) . . ?
C32 C33 C34 114.1(2) . . ?
C33 C34 C35 114.0(3) . . ?
C36 C35 C34 113.0(3) . . ?
C35 C36 C37 114.5(3) . . ?
C38 C37 C36 113.6(3) . . ?
C37 C38 C39 114.6(4) . . ?
C40 C39 C38 114.3(4) . . ?
C39 C40 C41 113.7(4) . . ?
C40 C41 C42 113.9(5) . . ?
C43 C42 C41 114.0(5) . . ?
C44 C43 C42 114.9(5) . . ?
C43 C44 C45 114.7(5) . . ?
C44 C45 C46 114.2(4) . . ?
C47 C46 C45 113.7(4) . . ?
C46 C47 C48 113.1(4) . . ?
O2 Cl1 O4 110.31(11) . . ?
O2 Cl1 O3 110.13(11) . . ?
O4 Cl1 O3 110.40(12) . . ?
O2 Cl1 O1 109.24(11) . . ?
O4 Cl1 O1 109.16(11) . . ?
O3 Cl1 O1 107.55(11) . . ?
Cl1 O1 Cu1 125.15(10) . . ?
O8 Cl2 O6 110.41(13) . . ?
O8 Cl2 O7 110.05(12) . . ?
O6 Cl2 O7 110.15(11) . . ?
O8 Cl2 O5 109.30(12) . . ?
O6 Cl2 O5 108.86(12) . . ?
O7 Cl2 O5 108.02(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.002(2) . ?
Cu1 N1 2.010(2) . ?
Cu1 N2 2.015(2) . ?
Cu1 N4 2.020(2) . ?
Cu1 O1 2.4951(19) . ?
N1 C5 1.342(3) . ?
N1 C1 1.357(3) . ?
C1 C2 1.387(3) . ?
C2 C3 1.381(4) . ?
C3 C4 1.394(4) . ?
C4 C5 1.391(3) . ?
C5 C6 1.505(3) . ?
C6 N2 1.484(3) . ?
N2 C7 1.489(4) . ?
C7 C8 1.518(4) . ?
C8 C9 1.394(6) . ?
C8 C9' 1.689(7) . ?
C9 C10 1.512(8) . ?
C9' C10' 1.532(9) . ?
C10 C11 1.422(6) . ?
C10' C11 1.521(7) . ?
C11 C12' 1.355(7) . ?
C11 C12 1.628(6) . ?
C12 C13 1.445(7) . ?
C12' C13 1.471(7) . ?
C13 C14' 1.275(7) . ?
C13 C14 1.613(7) . ?
C14 C15 1.472(7) . ?
C14' C15 1.455(7) . ?
C15 C16' 1.266(8) . ?
C15 C16 1.628(7) . ?
C16 C17 1.535(8) . ?
C17 C18 1.516(8) . ?
C18 C19 1.541(8) . ?
C19 C20 1.507(8) . ?
C20 C21 1.528(9) . ?
C21 C22 1.542(10) . ?
C22 C23 1.437(8) . ?
C16' C17' 1.506(9) . ?
C17' C18' 1.501(9) . ?
C18' C19' 1.524(9) . ?
C19' C20' 1.519(9) . ?
C20' C21' 1.520(9) . ?
C21' C22' 1.515(9) . ?
C22' C23 1.498(8) . ?
C23 C24 1.368(8) . ?
C23 C24' 1.540(10) . ?
N3 C25 1.346(3) . ?
N3 C29 1.355(3) . ?
C25 C26 1.383(3) . ?
C26 C27 1.386(4) . ?
C27 C28 1.384(4) . ?
C28 C29 1.387(3) . ?
C29 C30 1.502(3) . ?
C30 N4 1.489(3) . ?
N4 C31 1.493(3) . ?
C31 C32 1.529(3) . ?
C32 C33 1.525(4) . ?
C33 C34 1.527(4) . ?
C34 C35 1.532(4) . ?
C35 C36 1.516(5) . ?
C36 C37 1.517(4) . ?
C37 C38 1.513(6) . ?
C38 C39 1.530(4) . ?
C39 C40 1.512(7) . ?
C40 C41 1.522(5) . ?
C41 C42 1.531(7) . ?
C42 C43 1.522(5) . ?
C43 C44 1.497(7) . ?
C44 C45 1.524(5) . ?
C45 C46 1.530(7) . ?
C46 C47 1.519(5) . ?
C47 C48 1.520(6) . ?
Cl1 O2 1.4327(18) . ?
Cl1 O4 1.4384(19) . ?
Cl1 O3 1.4458(19) . ?
Cl1 O1 1.4661(18) . ?
Cl2 O8 1.432(2) . ?
Cl2 O6 1.4397(18) . ?
Cl2 O7 1.4414(19) . ?
Cl2 O5 1.460(2) . ?
