#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:58:05 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180204 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/98/7109829.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_7109829
loop_
_publ_author_name
'Haeri Lee'
'Tae Hwan Noh'
'Ok-Sang Jung'
_publ_section_title
;
 Reversible supra-channel effects: 3D kagome structure and catalysis via a
 molecular array of 1D coordination polymers
;
_journal_name_full               Chem.Commun.
_journal_page_first              9182
_journal_paper_doi               10.1039/c3cc45587d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C152 H138 Cl22 Cu3 N18 O58'
_chemical_formula_weight         4115.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.683(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.9150(7)
_cell_length_b                   22.2085(3)
_cell_length_c                   21.7493(3)
_cell_measurement_reflns_used    8197
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.32
_cell_measurement_theta_min      2.24
_cell_volume                     18581.3(5)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            146146
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.8476
_exptl_absorpt_correction_T_min  0.7809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8404
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         18265
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.1148
_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)+(0.1886P)²+143.1234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3114
_refine_ls_wR_factor_ref         0.3728
_reflns_number_gt                9794
_reflns_number_total             18265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45587d.txt
_cod_data_source_block           dd
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7109829
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cu1 Cu 0.24820(3) 0.28717(4) 0.74918(4) 0.0467(3) Uani 1 1 d .
Cu2 Cu 0.0000 0.48034(6) 0.2500 0.0465(4) Uani 1 2 d S
Cl1 Cl 0.09392(9) 0.3246(2) 0.72273(15) 0.1071(12) Uani 1 1 d .
Cl2 Cl 0.21087(8) 0.02834(10) 0.72879(11) 0.0723(7) Uani 1 1 d .
Cl3 Cl 0.10384(14) 0.7162(3) 0.72713(17) 0.160(2) Uani 1 1 d D
Cl4 Cl 0.31738(16) 0.3030(2) -0.0412(2) 0.1588(19) Uani 1 1 d .
Cl5 Cl 0.29183(14) 0.2146(2) 0.0378(2) 0.1517(18) Uani 1 1 d .
Cl6 Cl 0.3087(4) 0.3277(6) 0.4392(7) 0.376(9) Uani 1 1 d .
Cl7 Cl 0.2635(5) 0.3076(15) 0.5040(16) 0.93(4) Uani 1 1 d .
Cl8 Cl 0.05431(13) 0.4128(3) 0.4826(2) 0.1535(17) Uani 1 1 d .
Cl9 Cl -0.00152(10) 0.4311(3) 0.5506(2) 0.162(2) Uani 1 1 d .
Cl10 Cl 0.1673(2) 0.5120(5) 0.6499(8) 0.372(9) Uani 1 1 d .
Cl11 Cl 0.1515(4) 0.5591(15) 0.7486(9) 0.64(3) Uani 1 1 d .
O1 O 0.18363(19) 0.1385(3) 0.8924(3) 0.0715(18) Uani 1 1 d .
O2 O 0.22202(15) 0.0675(2) 0.9344(2) 0.0517(13) Uani 1 1 d .
O3 O 0.26153(16) 0.0013(3) 1.0455(3) 0.0625(16) Uani 1 1 d .
O4 O 0.21800(15) 0.0637(2) 1.0588(2) 0.0499(13) Uani 1 1 d .
O5 O 0.34582(17) 0.2961(3) 0.5949(3) 0.0664(17) Uani 1 1 d .
O6 O 0.36039(15) 0.2009(2) 0.5746(3) 0.0542(14) Uani 1 1 d .
O7 O 0.3548(2) 0.1044(3) 0.4890(3) 0.083(2) Uani 1 1 d .
O8 O 0.35044(16) 0.1968(3) 0.4469(3) 0.0618(15) Uani 1 1 d .
O9 O 0.02915(17) 0.3300(3) 0.0680(3) 0.0697(17) Uani 1 1 d .
O10 O 0.07996(16) 0.3592(3) 0.0389(3) 0.0638(16) Uani 1 1 d .
O11 O 0.12555(15) 0.4076(3) -0.0471(3) 0.0692(17) Uani 1 1 d .
O12 O 0.07273(15) 0.3727(3) -0.0870(3) 0.0547(14) Uani 1 1 d .
O13 O 0.0883(2) 0.3631(4) 0.7711(3) 0.108(3) Uani 1 1 d .
O14 O 0.1004(5) 0.2711(6) 0.7466(7) 0.221(9) Uani 1 1 d .
O15 O 0.1211(2) 0.3422(6) 0.6920(4) 0.134(4) Uani 1 1 d .
O16 O 0.0630(2) 0.3315(5) 0.6753(4) 0.123(3) Uani 1 1 d .
O17 O 0.1983(4) 0.0683(5) 0.6796(5) 0.153(4) Uani 1 1 d .
O18 O 0.2346(4) -0.0069(5) 0.7051(5) 0.153(5) Uani 1 1 d .
O19 O 0.1875(3) -0.0068(5) 0.7546(8) 0.168(6) Uani 1 1 d .
O20 O 0.2265(4) 0.0669(5) 0.7753(5) 0.149(4) Uani 1 1 d .
O21 O 0.0904(5) 0.6675(6) 0.7002(8) 0.327(16) Uani 1 1 d D
O22 O 0.1001(6) 0.7619(6) 0.6874(7) 0.52(3) Uani 1 1 d D
O23 O 0.1373(2) 0.7087(11) 0.7486(11) 0.60(5) Uani 1 1 d D
O24 O 0.0874(5) 0.7302(11) 0.7752(7) 0.54(3) Uani 1 1 d D
O25 O -0.0230(5) 0.8606(7) 0.2891(8) 0.233(8) Uani 1 1 d .
H25B H -0.0034 0.8730 0.2832 0.280 Uiso 1 1 d R
H25C H -0.0377 0.8884 0.2812 0.280 Uiso 1 1 d R
O26 O 0.0898(9) 0.0281(18) 0.7370(18) 0.51(3) Uani 1 1 d .
H26A H 0.0744 0.0495 0.7495 0.614 Uiso 1 1 d R
H26B H 0.0819 0.0133 0.7022 0.614 Uiso 1 1 d R
O27 O 0.0053(13) 0.000(3) 0.557(3) 0.65(6) Uani 1 1 d .
H27B H 0.0045 -0.0296 0.5802 0.782 Uiso 1 1 d R
H27C H -0.0146 0.0160 0.5491 0.782 Uiso 1 1 d R
O28 O 0.0488(10) 0.044(3) 0.133(3) 0.79(7) Uani 1 1 d .
H28A H 0.0480 0.0326 0.0959 0.954 Uiso 1 1 d R
H28B H 0.0365 0.0204 0.1512 0.954 Uiso 1 1 d R
O29 O -0.0253(11) 0.086(2) 0.227(2) 0.57(3) Uani 1 1 d U
H29A H -0.0432 0.0647 0.2220 0.690 Uiso 1 1 d R
H29B H -0.0127 0.0765 0.2002 0.690 Uiso 1 1 d R
N1 N 0.26233(19) 0.2264(3) 0.8185(3) 0.0478(16) Uani 1 1 d .
N2 N 0.27603(18) 0.1587(3) 1.1945(3) 0.0483(16) Uani 1 1 d .
N3 N 0.26939(16) 0.2313(3) 0.6908(3) 0.0409(14) Uani 1 1 d .
N4 N 0.26687(17) 0.1550(3) 0.3227(3) 0.0456(15) Uani 1 1 d .
N5 N 0.3034(2) 0.3363(3) 0.7777(3) 0.0537(17) Uani 1 1 d .
N6 N 0.1894(2) 0.2253(3) 0.7202(3) 0.0571(19) Uani 1 1 d .
N7 N 0.03062(17) 0.4782(3) 0.1832(3) 0.0476(15) Uani 1 1 d .
N8 N 0.04463(17) 0.5223(3) -0.1858(3) 0.0465(15) Uani 1 1 d .
N9 N 0.0000 0.5896(5) 0.2500 0.054(2) Uani 1 2 d S
N10 N 0.0000 0.3646(5) 0.2500 0.071(3) Uani 1 2 d SD
C1 C 0.2373(2) 0.1988(3) 0.8442(3) 0.0485(19) Uani 1 1 d .
H1A H 0.2141 0.2136 0.8352 0.058 Uiso 1 1 calc R
C2 C 0.2440(2) 0.1493(3) 0.8836(3) 0.0487(19) Uani 1 1 d .
C3 C 0.2773(2) 0.1299(4) 0.8991(4) 0.054(2) Uani 1 1 d .
H3A H 0.2826 0.0968 0.9267 0.065 Uiso 1 1 calc R
C4 C 0.3033(3) 0.1591(4) 0.8738(4) 0.062(2) Uani 1 1 d .
H4A H 0.3268 0.1466 0.8840 0.074 Uiso 1 1 calc R
C5 C 0.2947(2) 0.2065(4) 0.8339(4) 0.057(2) Uani 1 1 d .
H5A H 0.3128 0.2259 0.8164 0.069 Uiso 1 1 calc R
C6 C 0.2131(3) 0.1198(4) 0.9032(4) 0.052(2) Uani 1 1 d .
C7 C 0.1951(2) 0.0347(3) 0.9539(4) 0.054(2) Uani 1 1 d .
C8 C 0.1719(3) 0.0043(4) 0.9125(5) 0.073(3) Uani 1 1 d .
H8A H 0.1736 0.0045 0.8693 0.088 Uiso 1 1 calc R
C9 C 0.1443(3) -0.0288(4) 0.9361(6) 0.077(3) Uani 1 1 d .
C10 C 0.1175(3) -0.0588(5) 0.8953(8) 0.108(5) Uani 1 1 d .
H10A H 0.1168 -0.0568 0.8515 0.129 Uiso 1 1 calc R
C11 C 0.0931(4) -0.0898(6) 0.9197(11) 0.124(6) Uani 1 1 d .
H11A H 0.0760 -0.1112 0.8924 0.148 Uiso 1 1 calc R
C12 C 0.0919(5) -0.0918(7) 0.9801(12) 0.136(7) Uani 1 1 d .
H12A H 0.0735 -0.1127 0.9950 0.163 Uiso 1 1 calc R
C13 C 0.1166(3) -0.0645(6) 1.0209(9) 0.113(5) Uani 1 1 d .
H13A H 0.1157 -0.0676 1.0642 0.135 Uiso 1 1 calc R
C14 C 0.1438(3) -0.0315(4) 1.0005(6) 0.079(3) Uani 1 1 d .
C15 C 0.1693(2) -0.0020(4) 1.0399(5) 0.065(2) Uani 1 1 d .
H15A H 0.1696 -0.0046 1.0835 0.078 Uiso 1 1 calc R
C16 C 0.1939(2) 0.0305(3) 1.0178(4) 0.054(2) Uani 1 1 d .
C17 C 0.2508(2) 0.0444(3) 1.0695(4) 0.0479(19) Uani 1 1 d .
C18 C 0.2574(2) 0.1258(3) 1.1500(4) 0.0449(18) Uani 1 1 d .
H18A H 0.2330 0.1312 1.1420 0.054 Uiso 1 1 calc R
C19 C 0.2725(2) 0.0845(3) 1.1157(4) 0.0477(19) Uani 1 1 d .
C20 C 0.3081(3) 0.0780(5) 1.1264(5) 0.082(3) Uani 1 1 d .
H20A H 0.3192 0.0496 1.1033 0.099 Uiso 1 1 calc R
C21 C 0.3271(3) 0.1130(6) 1.1706(6) 0.095(4) Uani 1 1 d .
H21A H 0.3518 0.1102 1.1779 0.115 Uiso 1 1 calc R
C22 C 0.3102(2) 0.1521(5) 1.2042(5) 0.072(3) Uani 1 1 d .
H22A H 0.3235 0.1755 1.2358 0.087 Uiso 1 1 calc R
C23 C 0.2605(2) 0.1730(3) 0.6844(4) 0.0508(19) Uani 1 1 d .
H23A H 0.2425 0.1579 0.7052 0.061 Uiso 1 1 calc R
C24 C 0.2768(2) 0.1341(4) 0.6483(4) 0.053(2) Uani 1 1 d .
H24A H 0.2697 0.0933 0.6437 0.063 Uiso 1 1 calc R
C25 C 0.3031(2) 0.1546(4) 0.6194(4) 0.055(2) Uani 1 1 d .
H25A H 0.3149 0.1283 0.5953 0.065 Uiso 1 1 calc R
C26 C 0.3123(2) 0.2150(3) 0.6260(3) 0.0457(18) Uani 1 1 d .
C27 C 0.2946(2) 0.2517(3) 0.6615(3) 0.0483(19) Uani 1 1 d .
H27A H 0.3005 0.2932 0.6650 0.058 Uiso 1 1 calc R
C28 C 0.3410(2) 0.2434(4) 0.5983(4) 0.0493(19) Uani 1 1 d .
C29 C 0.3871(2) 0.2213(4) 0.5434(4) 0.053(2) Uani 1 1 d .
C30 C 0.4171(2) 0.2452(4) 0.5752(5) 0.065(2) Uani 1 1 d .
H30A H 0.4201 0.2488 0.6192 0.078 Uiso 1 1 calc R
C31 C 0.4434(3) 0.2642(4) 0.5422(6) 0.077(3) Uani 1 1 d .
C32 C 0.4744(3) 0.2915(6) 0.5700(7) 0.097(4) Uani 1 1 d .
H32A H 0.4788 0.2946 0.6141 0.116 Uiso 1 1 calc R
C33 C 0.4982(3) 0.3135(7) 0.5370(10) 0.129(6) Uani 1 1 d .
H33A H 0.5186 0.3327 0.5575 0.154 Uiso 1 1 calc R
C34 C 0.4925(4) 0.3077(8) 0.4721(9) 0.124(5) Uani 1 1 d .
H34A H 0.5092 0.3227 0.4484 0.149 Uiso 1 1 calc R
C35 C 0.4640(3) 0.2813(6) 0.4440(7) 0.101(4) Uani 1 1 d .
H35A H 0.4610 0.2766 0.4001 0.122 Uiso 1 1 calc R
C36 C 0.4385(3) 0.2606(5) 0.4757(5) 0.071(3) Uani 1 1 d .
C37 C 0.4072(3) 0.2353(5) 0.4461(5) 0.073(3) Uani 1 1 d .
H37A H 0.4035 0.2311 0.4021 0.088 Uiso 1 1 calc R
C38 C 0.3824(2) 0.2169(4) 0.4787(4) 0.058(2) Uani 1 1 d .
C39 C 0.3400(3) 0.1397(4) 0.4550(4) 0.060(2) Uani 1 1 d .
C40 C 0.2947(2) 0.1667(3) 0.3644(4) 0.0463(18) Uani 1 1 d .
H40A H 0.3071 0.2030 0.3609 0.056 Uiso 1 1 calc R
C41 C 0.3061(2) 0.1280(3) 0.4122(4) 0.055(2) Uani 1 1 d .
C42 C 0.2882(3) 0.0755(4) 0.4181(5) 0.079(3) Uani 1 1 d .
H42A H 0.2958 0.0483 0.4510 0.094 Uiso 1 1 calc R
C43 C 0.2593(3) 0.0628(4) 0.3765(6) 0.085(3) Uani 1 1 d .
H43A H 0.2463 0.0272 0.3802 0.102 Uiso 1 1 calc R
C44 C 0.2494(3) 0.1036(4) 0.3282(5) 0.067(3) Uani 1 1 d .
H44A H 0.2297 0.0948 0.2983 0.081 Uiso 1 1 calc R
C45 C 0.3289(3) 0.3579(4) 0.7908(5) 0.068(3) Uani 1 1 d .
C46 C 0.3625(4) 0.3862(7) 0.8110(12) 0.199(12) Uani 1 1 d .
H46A H 0.3613 0.4289 0.7994 0.239 Uiso 1 1 calc R
H46B H 0.3803 0.3662 0.7908 0.239 Uiso 1 1 calc R
H46C H 0.3685 0.3825 0.8562 0.239 Uiso 1 1 calc R
C47 C 0.1680(4) 0.1952(6) 0.7149(7) 0.105(4) Uani 1 1 d .
C48 C 0.1368(4) 0.1513(9) 0.7096(19) 0.34(3) Uani 1 1 d .
H48A H 0.1450 0.1114 0.7242 0.404 Uiso 1 1 calc R
H48B H 0.1258 0.1487 0.6661 0.404 Uiso 1 1 calc R
H48C H 0.1199 0.1661 0.7351 0.404 Uiso 1 1 calc R
C49 C 0.0550(2) 0.5196(4) 0.1807(4) 0.054(2) Uani 1 1 d .
H49A H 0.0556 0.5536 0.2074 0.064 Uiso 1 1 calc R
C50 C 0.0793(2) 0.5155(5) 0.1413(4) 0.063(2) Uani 1 1 d .
H50A H 0.0959 0.5466 0.1398 0.075 Uiso 1 1 calc R
C51 C 0.0792(2) 0.4656(4) 0.1039(4) 0.060(2) Uani 1 1 d .
H51A H 0.0961 0.4613 0.0770 0.072 Uiso 1 1 calc R
C52 C 0.0545(2) 0.4222(4) 0.1060(4) 0.052(2) Uani 1 1 d .
C53 C 0.0305(2) 0.4305(4) 0.1462(4) 0.0509(19) Uani 1 1 d .
H53A H 0.0131 0.4007 0.1474 0.061 Uiso 1 1 calc R
C54 C 0.0519(2) 0.3659(5) 0.0696(4) 0.057(2) Uani 1 1 d .
C55 C 0.0817(2) 0.3085(4) 0.0034(4) 0.062(2) Uani 1 1 d .
C56 C 0.0843(3) 0.2513(5) 0.0279(5) 0.069(3) Uani 1 1 d .
H56A H 0.0851 0.2453 0.0713 0.083 Uiso 1 1 calc R
C57 C 0.0856(3) 0.2017(5) -0.0117(6) 0.082(3) Uani 1 1 d .
C58 C 0.0880(3) 0.1403(6) 0.0131(8) 0.106(4) Uani 1 1 d .
H58A H 0.0890 0.1325 0.0562 0.127 Uiso 1 1 calc R
C59 C 0.0887(4) 0.0941(6) -0.0296(11) 0.131(6) Uani 1 1 d .
H59A H 0.0909 0.0540 -0.0145 0.157 Uiso 1 1 calc R
C60 C 0.0862(5) 0.1038(7) -0.0938(10) 0.136(6) Uani 1 1 d .
H60A H 0.0859 0.0703 -0.1212 0.163 Uiso 1 1 calc R
C61 C 0.0845(4) 0.1587(6) -0.1165(8) 0.116(5) Uani 1 1 d .
H61A H 0.0831 0.1647 -0.1601 0.139 Uiso 1 1 calc R
C62 C 0.0847(3) 0.2098(5) -0.0760(6) 0.077(3) Uani 1 1 d .
C63 C 0.0816(3) 0.2686(5) -0.0990(5) 0.070(3) Uani 1 1 d .
H63A H 0.0810 0.2751 -0.1423 0.084 Uiso 1 1 calc R
C64 C 0.0796(2) 0.3157(4) -0.0619(4) 0.055(2) Uani 1 1 d .
C65 C 0.0978(2) 0.4157(4) -0.0778(4) 0.053(2) Uani 1 1 d .
C66 C 0.0545(2) 0.4749(4) -0.1513(4) 0.0490(19) Uani 1 1 d .
H66A H 0.0393 0.4411 -0.1539 0.059 Uiso 1 1 calc R
C67 C 0.0862(2) 0.4713(4) -0.1110(4) 0.0480(19) Uani 1 1 d .
C68 C 0.1074(2) 0.5217(4) -0.1050(5) 0.067(3) Uani 1 1 d .
H68A H 0.1286 0.5221 -0.0769 0.080 Uiso 1 1 calc R
C69 C 0.0967(3) 0.5718(4) -0.1411(5) 0.075(3) Uani 1 1 d .
H69A H 0.1109 0.6068 -0.1386 0.090 Uiso 1 1 calc R
C70 C 0.0661(2) 0.5707(4) -0.1801(4) 0.061(2) Uani 1 1 d .
H70A H 0.0593 0.6054 -0.2045 0.073 Uiso 1 1 calc R
C71 C 0.0000 0.6402(6) 0.2500 0.075(4) Uani 1 2 d S
C72 C 0.0000 0.7058(7) 0.2500 0.162(13) Uani 1 2 d S
H72A H -0.0220 0.7206 0.2271 0.195 Uiso 0.50 1 calc PR
H72B H 0.0193 0.7206 0.2300 0.195 Uiso 0.50 1 calc PR
H72C H 0.0027 0.7206 0.2929 0.195 Uiso 0.50 1 calc PR
C73 C 0.0000 0.3149(5) 0.2500 0.096(5) Uani 1 2 d SD
C74 C 0.0000 0.2459(5) 0.2500 0.30(3) Uani 1 2 d SD
H74A H -0.0220 0.2312 0.2271 0.364 Uiso 0.50 1 calc PR
H74B H 0.0027 0.2312 0.2929 0.364 Uiso 0.50 1 calc PR
H74C H 0.0193 0.2312 0.2300 0.364 Uiso 0.50 1 calc PR
C75 C 0.3278(3) 0.2486(6) 0.0190(6) 0.099(4) Uani 1 1 d .
H75A H 0.3434 0.2177 0.0052 0.119 Uiso 1 1 calc R
H75B H 0.3405 0.2685 0.0564 0.119 Uiso 1 1 calc R
C76 C 0.2873(6) 0.3662(6) 0.4978(10) 0.161(8) Uani 1 1 d .
H76A H 0.3033 0.3760 0.5364 0.193 Uiso 1 1 calc R
H76B H 0.2738 0.4021 0.4816 0.193 Uiso 1 1 calc R
C77 C 0.0310(3) 0.3837(6) 0.5326(6) 0.093(4) Uani 1 1 d .
H77A H 0.0466 0.3734 0.5714 0.111 Uiso 1 1 calc R
H77B H 0.0202 0.3458 0.5150 0.111 Uiso 1 1 calc R
C78 C 0.1964(14) 0.517(3) 0.7372(14) 0.47(5) Uani 1 1 d .
H78A H 0.2009 0.4780 0.7593 0.562 Uiso 1 1 calc R
H78B H 0.2173 0.5427 0.7407 0.562 Uiso 1 1 calc R
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
N3 Cu1 N1 88.2(2) . .
N3 Cu1 N4 90.2(2) . 7_556
N1 Cu1 N4 177.5(3) . 7_556
N3 Cu1 N2 176.5(3) . 7_557
N1 Cu1 N2 92.4(2) . 7_557
N4 Cu1 N2 89.1(2) 7_556 7_557
N3 Cu1 N5 90.4(2) . .
N1 Cu1 N5 88.8(3) . .
N4 Cu1 N5 93.1(3) 7_556 .
N2 Cu1 N5 93.1(3) 7_557 .
N7 Cu2 N7 177.3(4) 2 .
N7 Cu2 N8 87.6(3) 2 5_565
N7 Cu2 N8 92.3(3) . 5_565
N7 Cu2 N8 92.3(3) 2 6_566
N7 Cu2 N8 87.6(3) . 6_566
N8 Cu2 N8 176.8(4) 5_565 6_566
N7 Cu2 N9 91.37(19) 2 .
N7 Cu2 N9 91.36(19) . .
N8 Cu2 N9 91.62(18) 5_565 .
N8 Cu2 N9 91.62(18) 6_566 .
O14 Cl1 O15 109.3(8) . .
O14 Cl1 O13 107.4(7) . .
O15 Cl1 O13 114.0(7) . .
O14 Cl1 O16 117.4(11) . .
O15 Cl1 O16 103.7(6) . .
O13 Cl1 O16 105.2(5) . .
O18 Cl2 O19 110.7(7) . .
O18 Cl2 O20 112.4(8) . .
O19 Cl2 O20 107.1(8) . .
O18 Cl2 O17 104.4(7) . .
O19 Cl2 O17 119.1(9) . .
O20 Cl2 O17 103.1(7) . .
O21 Cl3 O23 111.2(8) . .
O21 Cl3 O22 110.3(7) . .
O23 Cl3 O22 109.2(5) . .
O21 Cl3 O24 109.7(4) . .
O23 Cl3 O24 108.2(7) . .
O22 Cl3 O24 108.2(7) . .
C76 Cl6 Cl7 41.1(11) . .
C76 Cl7 Cl6 48.3(12) . .
C6 O2 C7 116.8(7) . .
C17 O4 C16 118.0(6) . .
C28 O6 C29 117.1(6) . .
C39 O8 C38 119.8(7) . .
C54 O10 C55 118.2(8) . .
C65 O12 C64 119.6(7) . .
C5 N1 C1 117.7(7) . .
C5 N1 Cu1 123.1(6) . .
C1 N1 Cu1 118.6(6) . .
C22 N2 C18 118.5(7) . .
C22 N2 Cu1 120.8(6) . 7_557
C18 N2 Cu1 120.5(5) . 7_557
C27 N3 C23 118.6(6) . .
C27 N3 Cu1 119.2(5) . .
C23 N3 Cu1 122.0(5) . .
C40 N4 C44 118.4(7) . .
C40 N4 Cu1 120.7(5) . 7_556
C44 N4 Cu1 120.9(6) . 7_556
C45 N5 Cu1 179.0(7) . .
C49 N7 C53 117.7(7) . .
C49 N7 Cu2 121.1(6) . .
C53 N7 Cu2 120.5(5) . .
C66 N8 C70 117.4(7) . .
C66 N8 Cu2 120.5(5) . 5_565
C70 N8 Cu2 121.9(6) . 5_565
C71 N9 Cu2 180.000(2) . .
N1 C1 C2 122.3(8) . .
C3 C2 C1 119.1(8) . .
C3 C2 C6 124.8(7) . .
C1 C2 C6 116.0(8) . .
C2 C3 C4 118.6(8) . .
C5 C4 C3 119.3(9) . .
N1 C5 C4 122.9(9) . .
O1 C6 O2 123.5(8) . .
O1 C6 C2 125.3(8) . .
O2 C6 C2 111.2(8) . .
C8 C7 O2 120.9(9) . .
C8 C7 C16 120.5(9) . .
O2 C7 C16 118.4(7) . .
C7 C8 C9 118.0(10) . .
C14 C9 C10 118.7(12) . .
C14 C9 C8 119.7(10) . .
C10 C9 C8 121.6(13) . .
C11 C10 C9 119.0(16) . .
C12 C11 C10 123.0(16) . .
C11 C12 C13 120.5(16) . .
C12 C13 C14 121.3(17) . .
C15 C14 C9 118.8(9) . .
C15 C14 C13 123.8(13) . .
C9 C14 C13 117.4(13) . .
C16 C15 C14 121.3(10) . .
C15 C16 C7 121.5(9) . .
C15 C16 O4 119.9(8) . .
C7 C16 O4 118.5(7) . .
O3 C17 O4 124.9(8) . .
O3 C17 C19 124.6(8) . .
O4 C17 C19 110.6(6) . .
N2 C18 C19 122.1(8) . .
C18 C19 C20 118.8(8) . .
C18 C19 C17 121.2(7) . .
C20 C19 C17 120.0(7) . .
C21 C20 C19 118.9(8) . .
C20 C21 C22 119.0(10) . .
N2 C22 C21 122.6(10) . .
N3 C23 C24 121.7(8) . .
C25 C24 C23 119.8(8) . .
C24 C25 C26 118.5(7) . .
C27 C26 C25 119.0(8) . .
C27 C26 C28 116.6(7) . .
C25 C26 C28 124.4(7) . .
N3 C27 C26 122.4(7) . .
O5 C28 O6 124.0(8) . .
O5 C28 C26 125.2(7) . .
O6 C28 C26 110.7(7) . .
C30 C29 C38 120.5(9) . .
C30 C29 O6 121.3(8) . .
C38 C29 O6 118.2(7) . .
C29 C30 C31 119.4(9) . .
C30 C31 C32 123.8(12) . .
C30 C31 C36 120.2(9) . .
C32 C31 C36 115.8(11) . .
C33 C32 C31 122.9(14) . .
C32 C33 C34 119.1(14) . .
C35 C34 C33 120.1(14) . .
C34 C35 C36 122.5(15) . .
C35 C36 C37 123.1(11) . .
C35 C36 C31 119.5(10) . .
C37 C36 C31 117.4(9) . .
C38 C37 C36 121.4(10) . .
C37 C38 C29 120.9(9) . .
C37 C38 O8 119.4(9) . .
C29 C38 O8 119.5(8) . .
O7 C39 O8 125.7(9) . .
O7 C39 C41 125.1(8) . .
O8 C39 C41 109.2(7) . .
N4 C40 C41 122.2(7) . .
C40 C41 C42 119.4(8) . .
C40 C41 C39 120.8(8) . .
C42 C41 C39 119.6(8) . .
C43 C42 C41 119.6(9) . .
C42 C43 C44 118.1(9) . .
N4 C44 C43 122.2(9) . .
N5 C45 C46 177.5(16) . .
N6 C47 C48 178(2) . .
N7 C49 C50 122.8(9) . .
C49 C50 C51 118.8(9) . .
C52 C51 C50 119.3(8) . .
C51 C52 C53 118.1(8) . .
C51 C52 C54 124.9(8) . .
C53 C52 C54 116.9(8) . .
N7 C53 C52 123.2(8) . .
O9 C54 O10 124.0(9) . .
O9 C54 C52 125.1(8) . .
O10 C54 C52 110.9(8) . .
O10 C55 C56 123.2(9) . .
O10 C55 C64 118.0(8) . .
C56 C55 C64 118.8(9) . .
C55 C56 C57 119.6(9) . .
C56 C57 C62 120.9(10) . .
C56 C57 C58 120.8(12) . .
C62 C57 C58 118.4(12) . .
C59 C58 C57 116.8(15) . .
C58 C59 C60 123.3(14) . .
C61 C60 C59 120.5(16) . .
C60 C61 C62 120.5(16) . .
C63 C62 C57 117.6(10) . .
C63 C62 C61 121.8(12) . .
C57 C62 C61 120.5(11) . .
C64 C63 C62 121.8(10) . .
C63 C64 O12 120.2(8) . .
C63 C64 C55 121.2(9) . .
O12 C64 C55 118.4(8) . .
O11 C65 O12 123.0(9) . .
O11 C65 C67 125.9(8) . .
O12 C65 C67 111.1(7) . .
N8 C66 C67 123.7(8) . .
C68 C67 C66 117.9(8) . .
C68 C67 C65 120.0(8) . .
C66 C67 C65 122.1(7) . .
C67 C68 C69 118.1(9) . .
C70 C69 C68 120.0(9) . .
C69 C70 N8 122.8(9) . .
N9 C71 C72 180.000(5) . .
N10 C73 C74 180.000(3) . .
Cl5 C75 Cl4 112.0(7) . .
Cl7 C76 Cl6 90.5(19) . .
Cl8 C77 Cl9 113.8(8) . .
Cl11 C78 Cl10 77(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.037(6) .
Cu1 N1 2.037(6) .
Cu1 N4 2.040(6) 7_556
Cu1 N2 2.046(6) 7_557
Cu1 N5 2.406(9) .
Cu2 N7 2.014(6) 2
Cu2 N7 2.014(6) .
Cu2 N8 2.059(7) 5_565
Cu2 N8 2.059(7) 6_566
Cu2 N9 2.427(11) .
Cl1 O14 1.308(13) .
Cl1 O15 1.390(11) .
Cl1 O13 1.397(8) .
Cl1 O16 1.470(9) .
Cl2 O18 1.369(10) .
Cl2 O19 1.382(12) .
Cl2 O20 1.392(9) .
Cl2 O17 1.420(10) .
Cl3 O21 1.301(10) .
Cl3 O23 1.326(4) .
Cl3 O22 1.328(4) .
Cl3 O24 1.340(11) .
Cl4 C75 1.783(15) .
Cl5 C75 1.694(13) .
Cl6 C76 1.83(3) .
Cl6 Cl7 2.46(3) .
Cl7 C76 1.62(2) .
Cl8 C77 1.650(13) .
Cl9 C77 1.736(14) .
Cl10 C78 2.06(4) .
Cl11 C78 2.03(7) .
O1 C6 1.209(10) .
O2 C6 1.365(10) .
O2 C7 1.393(10) .
O3 C17 1.195(9) .
O4 C17 1.332(10) .
O4 C16 1.403(10) .
O5 C28 1.189(10) .
O6 C28 1.356(9) .
O6 C29 1.400(10) .
O7 C39 1.167(10) .
O8 C39 1.351(11) .
O8 C38 1.400(11) .
O9 C54 1.188(11) .
O10 C54 1.372(10) .
O10 C55 1.373(11) .
O11 C65 1.195(10) .
O12 C65 1.358(10) .
O12 C64 1.389(10) .
N1 C5 1.331(11) .
N1 C1 1.343(10) .
N2 C22 1.323(11) .
N2 C18 1.334(10) .
N2 Cu1 2.045(6) 7_557
N3 C27 1.328(10) .
N3 C23 1.342(10) .
N4 C40 1.330(10) .
N4 C44 1.342(10) .
N4 Cu1 2.040(6) 7_556
N5 C45 1.100(11) .
N6 C47 1.061(15) .
N7 C49 1.327(10) .
N7 C53 1.329(10) .
N8 C66 1.316(10) .
N8 C70 1.356(11) .
N8 Cu2 2.059(7) 5_565
N9 C71 1.124(15) .
N10 C73 1.102(4) .
C1 C2 1.395(10) .
C2 C3 1.359(12) .
C2 C6 1.487(12) .
C3 C4 1.384(12) .
C4 C5 1.373(12) .
C7 C8 1.357(13) .
C7 C16 1.399(12) .
C8 C9 1.458(16) .
C9 C14 1.405(17) .
C9 C10 1.428(16) .
C10 C11 1.34(2) .
C11 C12 1.32(2) .
C12 C13 1.35(2) .
C13 C14 1.412(15) .
C14 C15 1.378(15) .
C15 C16 1.344(12) .
C17 C19 1.505(12) .
C18 C19 1.369(10) .
C19 C20 1.377(13) .
C20 C21 1.365(14) .
C21 C22 1.366(13) .
C23 C24 1.385(11) .
C24 C25 1.356(12) .
C25 C26 1.390(11) .
C26 C27 1.378(10) .
C26 C28 1.486(11) .
C29 C30 1.372(12) .
C29 C38 1.395(12) .
C30 C31 1.400(14) .
C31 C32 1.404(15) .
C31 C36 1.431(16) .
C32 C33 1.35(2) .
C33 C34 1.40(2) .
C34 C35 1.32(2) .
C35 C36 1.372(15) .
C36 C37 1.405(14) .
C37 C38 1.346(13) .
C39 C41 1.517(13) .
C40 C41 1.369(11) .
C41 C42 1.376(12) .
C42 C43 1.360(14) .
C43 C44 1.396(13) .
C45 C46 1.458(18) .
C47 C48 1.55(2) .
C49 C50 1.373(12) .
C50 C51 1.374(13) .
C51 C52 1.365(12) .
C52 C53 1.385(11) .
C52 C54 1.476(13) .
C55 C56 1.375(13) .
C55 C64 1.418(13) .
C56 C57 1.402(15) .
C57 C62 1.406(16) .
C57 C58 1.464(16) .
C58 C59 1.39(2) .
C59 C60 1.40(2) .
C60 C61 1.31(2) .
C61 C62 1.436(16) .
C62 C63 1.396(14) .
C63 C64 1.332(13) .
C65 C67 1.465(12) .
C66 C67 1.404(11) .
C67 C68 1.386(12) .
C68 C69 1.389(14) .
C69 C70 1.356(14) .
C71 C72 1.46(2) .
C73 C74 1.534(4) .
