#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:58:05 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180204 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/98/7109830.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_7109830
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            'C153 H157 B6 Cl12 Cu3 F24 N15 O44'
_chemical_formula_weight         4046.82
_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                 96.2840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.6764(4)
_cell_length_b                   22.1804(2)
_cell_length_c                   21.8948(4)
_cell_measurement_reflns_used    8084
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      2.20
_cell_volume                     18669.8(4)
_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  0.1253
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            141709
_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    0.611
_exptl_absorpt_correction_T_max  0.8284
_exptl_absorpt_correction_T_min  0.7705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             8276
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         18363
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.1970
_refine_ls_R_factor_gt           0.1195
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3300
_refine_ls_wR_factor_ref         0.3911
_reflns_number_gt                9623
_reflns_number_total             18363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45587d.txt
_cod_data_source_block           rr
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7109830
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 0.25561(2) 0.28578(4) 0.25382(4) 0.0379(3) Uani 1 1 d .
Cu2 Cu 0.0000 -0.01596(6) 0.7500 0.0442(4) Uani 1 2 d S
F1 F 0.08975(16) 0.1313(3) 0.7706(3) 0.094(2) Uani 1 1 d .
F2 F 0.06562(18) 0.1689(4) 0.6822(3) 0.123(3) Uani 1 1 d .
F3 F 0.12118(16) 0.1531(4) 0.6926(3) 0.116(3) Uani 1 1 d .
F4 F 0.1029(4) 0.2227(4) 0.7506(6) 0.243(8) Uani 1 1 d .
F5 F 0.2953(2) 0.9224(3) 0.7960(6) 0.223(7) Uani 1 1 d D
F6 F 0.2813(4) 1.0167(4) 0.7941(4) 0.265(9) Uani 1 1 d D
F7 F 0.2934(3) 0.9728(6) 0.7111(3) 0.328(13) Uani 1 1 d D
F8 F 0.3343(2) 0.9896(5) 0.7846(7) 0.293(9) Uani 1 1 d DU
F9 F 0.0807(3) 0.8236(4) 0.7085(5) 0.215(6) Uani 1 1 d D
F10 F 0.1074(5) 0.7790(6) 0.7876(5) 0.306(11) Uani 1 1 d D
F11 F 0.0821(3) 0.7261(4) 0.7125(8) 0.350(15) Uani 1 1 d D
F12 F 0.1289(3) 0.7757(6) 0.7008(9) 0.330(13) Uani 1 1 d D
B1 B 0.0953(3) 0.1705(7) 0.7261(6) 0.082(4) Uani 1 1 d .
B2 B 0.3010(2) 0.9754(3) 0.7713(3) 0.134(7) Uani 1 1 d DU
B3 B 0.0998(2) 0.7763(4) 0.7272(5) 0.220(19) Uani 1 1 d D
Cl1 Cl -0.05134(16) 0.0946(3) 1.0209(3) 0.170(2) Uani 1 1 d .
Cl2 Cl 0.00319(12) 0.0661(3) 0.9517(2) 0.162(2) Uani 1 1 d .
Cl3 Cl 0.28710(19) 0.20813(18) -0.0343(2) 0.171(2) Uani 1 1 d .
Cl4 Cl 0.3106(3) 0.2980(3) 0.0452(3) 0.274(5) Uani 1 1 d .
Cl5 Cl 0.1897(3) 0.3278(5) 0.5650(5) 0.277(4) Uani 1 1 d D
Cl6 Cl 0.2305(5) 0.3441(8) 0.4886(6) 0.513(14) Uani 1 1 d D
O1 O 0.26338(15) 0.5001(3) 0.0506(3) 0.0606(16) Uani 1 1 d .
O2 O 0.21994(13) 0.4351(2) 0.0646(2) 0.0414(12) Uani 1 1 d .
O3 O 0.18351(17) 0.3625(3) -0.1013(3) 0.0636(17) Uani 1 1 d .
O4 O 0.22266(13) 0.4305(2) -0.0605(2) 0.0441(12) Uani 1 1 d .
O5 O 0.15564(16) 0.2974(3) 0.4105(3) 0.0589(16) Uani 1 1 d .
O6 O 0.13979(13) 0.2027(2) 0.4309(2) 0.0473(13) Uani 1 1 d .
O7 O 0.1428(2) 0.1005(3) 0.5179(3) 0.090(2) Uani 1 1 d .
O8 O 0.14883(15) 0.1944(2) 0.5573(3) 0.0519(14) Uani 1 1 d .
O9 O 0.19827(14) 0.3373(2) 0.2301(3) 0.0495(13) Uani 1 1 d .
O10 O 0.12514(16) 0.0827(3) 0.9530(3) 0.0625(16) Uani 1 1 d .
O11 O 0.07467(14) 0.1242(2) 0.9123(2) 0.0503(14) Uani 1 1 d .
O12 O 0.02981(16) 0.1679(3) 1.0679(3) 0.0609(16) Uani 1 1 d .
O13 O 0.08091(15) 0.1373(2) 1.0375(3) 0.0555(15) Uani 1 1 d .
O14 O 0.0000 -0.1322(4) 0.7500 0.061(2) Uani 1 2 d S
O15 O 0.1614(3) 0.9753(6) 0.6401(9) 0.217(8) Uani 1 1 d .
H15B H 0.1595 0.9708 0.6018 0.260 Uiso 1 1 d R
H15C H 0.1453 0.9975 0.6499 0.260 Uiso 1 1 d R
O16 O 0.1471(5) 0.9223(12) 0.7372(10) 0.409(19) Uani 1 1 d D
H16A H 0.1391 0.9008 0.7074 0.491 Uiso 1 1 d R
H16B H 0.1352 0.9173 0.7666 0.491 Uiso 1 1 d R
O17 O 0.2002(6) 0.9857(10) 0.7440(12) 0.329(8) Uani 1 1 d D
H17A H 0.2204 0.9735 0.7398 0.395 Uiso 1 1 d R
H17B H 0.1885 0.9565 0.7627 0.395 Uiso 1 1 d R
O18 O 0.0239(6) 0.6327(11) 1.2253(12) 0.329(8) Uani 1 1 d U
H18B H 0.0411 0.6438 1.2309 0.395 Uiso 1 1 d R
H18C H 0.0154 0.6180 1.1911 0.395 Uiso 1 1 d R
O19 O 0.0461(5) 0.4035(13) 1.2669(18) 0.45(2) Uani 1 1 d .
H19B H 0.0274 0.3928 1.2799 0.539 Uiso 1 1 d R
H19C H 0.0446 0.3960 1.2207 0.539 Uiso 1 1 d R
O20 O 0.0000 0.5000 1.0000 0.79(8) Uani 1 2 d S
H20B H -0.0137 0.4795 0.9757 0.946 Uiso 0.50 1 d PR
H20C H 0.0073 0.5008 0.9618 0.946 Uiso 0.50 1 d PR
O21 O 0.0829(11) 0.5163(18) 1.230(2) 0.61(4) Uani 1 1 d .
H21A H 0.0666 0.5366 1.2421 0.733 Uiso 1 1 d R
H21B H 0.0799 0.5130 1.1918 0.733 Uiso 1 1 d R
O22 O 0.0586(8) 0.4466(14) 1.1459(16) 0.397(15) Uani 1 1 d U
H22B H 0.0414 0.4638 1.1587 0.476 Uiso 1 1 d R
H22C H 0.0549 0.4435 1.1017 0.476 Uiso 1 1 d R
O23 O 0.0602(11) 0.592(2) 1.170(2) 0.58(3) Uani 1 1 d .
H23B H 0.0460 0.5694 1.1848 0.697 Uiso 1 1 d R
H23C H 0.0581 0.5891 1.1317 0.697 Uiso 1 1 d R
N1 N 0.27869(16) 0.3417(3) 0.1974(3) 0.0415(15) Uani 1 1 d .
N2 N 0.25942(16) 0.2732(3) -0.1839(3) 0.0410(15) Uani 1 1 d .
N3 N 0.23260(16) 0.2309(3) 0.3115(3) 0.0378(14) Uani 1 1 d .
N4 N 0.23093(16) 0.1543(3) 0.6769(3) 0.0405(14) Uani 1 1 d .
N5 N 0.31040(16) 0.2269(3) 0.2759(3) 0.0456(16) Uani 1 1 d D
N6 N 0.04415(17) -0.0218(3) 0.8111(3) 0.0450(16) Uani 1 1 d .
N7 N 0.03117(18) 0.0183(3) 1.1823(3) 0.0468(16) Uani 1 1 d .
N8 N 0.0000 0.0908(4) 0.7500 0.044(2) Uani 1 2 d S
C1 C 0.2595(2) 0.3748(3) 0.1544(3) 0.0397(17) Uani 1 1 d .
H1A H 0.2352 0.3680 0.1476 0.048 Uiso 1 1 calc R
C2 C 0.2742(2) 0.4179(3) 0.1203(4) 0.0446(18) Uani 1 1 d .
C3 C 0.3098(2) 0.4266(5) 0.1277(5) 0.073(3) Uani 1 1 d .
H3A H 0.3205 0.4559 0.1044 0.088 Uiso 1 1 calc R
C4 C 0.3294(2) 0.3904(5) 0.1709(5) 0.082(3) Uani 1 1 d .
H4A H 0.3541 0.3935 0.1762 0.098 Uiso 1 1 calc R
C5 C 0.3130(2) 0.3509(4) 0.2052(4) 0.061(2) Uani 1 1 d .
H5A H 0.3265 0.3287 0.2362 0.073 Uiso 1 1 calc R
C6 C 0.2527(2) 0.4565(3) 0.0750(3) 0.0427(18) Uani 1 1 d .
C7 C 0.1959(2) 0.4681(3) 0.0263(3) 0.0407(17) Uani 1 1 d .
C8 C 0.1717(2) 0.5005(3) 0.0518(4) 0.0445(19) Uani 1 1 d .
H8A H 0.1727 0.5038 0.0952 0.053 Uiso 1 1 calc R
C9 C 0.1447(2) 0.5295(3) 0.0135(4) 0.047(2) Uani 1 1 d .
C10 C 0.1175(2) 0.5612(4) 0.0378(4) 0.060(2) Uani 1 1 d .
H10A H 0.1171 0.5642 0.0810 0.071 Uiso 1 1 calc R
C11 C 0.0924(3) 0.5868(4) 0.0000(5) 0.067(3) Uani 1 1 d .
H11A H 0.0743 0.6076 0.0171 0.081 Uiso 1 1 calc R
C12 C 0.0918(2) 0.5844(4) -0.0632(5) 0.062(2) Uani 1 1 d .
H12A H 0.0735 0.6032 -0.0888 0.075 Uiso 1 1 calc R
C13 C 0.1177(2) 0.5547(4) -0.0885(4) 0.055(2) Uani 1 1 d .
H13A H 0.1174 0.5534 -0.1320 0.066 Uiso 1 1 calc R
C14 C 0.1444(2) 0.5264(3) -0.0520(4) 0.047(2) Uani 1 1 d .
C15 C 0.1714(2) 0.4937(3) -0.0761(4) 0.0443(19) Uani 1 1 d .
H15A H 0.1724 0.4923 -0.1193 0.053 Uiso 1 1 calc R
C16 C 0.1961(2) 0.4641(3) -0.0377(4) 0.0414(18) Uani 1 1 d .
C17 C 0.2125(2) 0.3802(3) -0.0928(3) 0.0420(18) Uani 1 1 d .
C18 C 0.2927(2) 0.2913(3) -0.1724(3) 0.0460(19) Uani 1 1 d .
H18A H 0.3100 0.2721 -0.1931 0.055 Uiso 1 1 calc R
C19 C 0.3025(2) 0.3375(4) -0.1311(4) 0.053(2) Uani 1 1 d .
H19A H 0.3263 0.3478 -0.1217 0.064 Uiso 1 1 calc R
C20 C 0.2770(2) 0.3683(3) -0.1039(4) 0.0463(19) Uani 1 1 d .
H20A H 0.2829 0.4013 -0.0771 0.056 Uiso 1 1 calc R
C21 C 0.2429(2) 0.3501(3) -0.1165(3) 0.0401(17) Uani 1 1 d .
C22 C 0.2351(2) 0.3021(3) -0.1560(3) 0.0398(17) Uani 1 1 d .
H22A H 0.2116 0.2891 -0.1637 0.048 Uiso 1 1 calc R
C23 C 0.20761(19) 0.2518(3) 0.3424(3) 0.0385(17) Uani 1 1 d .
H23A H 0.2027 0.2937 0.3407 0.046 Uiso 1 1 calc R
C24 C 0.18837(19) 0.2151(3) 0.3769(3) 0.0392(16) Uani 1 1 d .
C25 C 0.1967(2) 0.1544(3) 0.3817(4) 0.049(2) Uani 1 1 d .
H25A H 0.1842 0.1281 0.4056 0.058 Uiso 1 1 calc R
C26 C 0.2230(2) 0.1332(4) 0.3519(4) 0.053(2) Uani 1 1 d .
H26A H 0.2293 0.0919 0.3549 0.064 Uiso 1 1 calc R
C27 C 0.2406(2) 0.1718(3) 0.3170(4) 0.0468(19) Uani 1 1 d .
H27A H 0.2589 0.1563 0.2962 0.056 Uiso 1 1 calc R
C28 C 0.1602(2) 0.2446(3) 0.4068(3) 0.0416(17) Uani 1 1 d .
C29 C 0.1130(2) 0.2239(3) 0.4634(3) 0.0418(18) Uani 1 1 d .
C30 C 0.0839(2) 0.2499(3) 0.4355(4) 0.0462(19) Uani 1 1 d .
H30A H 0.0813 0.2549 0.3921 0.055 Uiso 1 1 calc R
C31 C 0.0574(2) 0.2695(4) 0.4700(4) 0.049(2) Uani 1 1 d .
C32 C 0.0269(2) 0.2985(4) 0.4433(5) 0.060(2) Uani 1 1 d .
H32A H 0.0233 0.3045 0.4001 0.072 Uiso 1 1 calc R
C33 C 0.0023(2) 0.3183(5) 0.4802(6) 0.073(3) Uani 1 1 d .
H33A H -0.0178 0.3389 0.4621 0.088 Uiso 1 1 calc R
C34 C 0.0064(3) 0.3090(5) 0.5405(6) 0.081(3) Uani 1 1 d .
H34A H -0.0114 0.3222 0.5641 0.097 Uiso 1 1 calc R
C35 C 0.0346(3) 0.2814(4) 0.5698(5) 0.069(3) Uani 1 1 d .
H35A H 0.0366 0.2756 0.6130 0.083 Uiso 1 1 calc R
C36 C 0.0617(2) 0.2610(4) 0.5346(4) 0.055(2) Uani 1 1 d .
C37 C 0.0922(2) 0.2332(4) 0.5622(4) 0.056(2) Uani 1 1 d .
H37A H 0.0951 0.2267 0.6053 0.067 Uiso 1 1 calc R
C38 C 0.1173(2) 0.2156(3) 0.5275(4) 0.0445(18) Uani 1 1 d .
C39 C 0.1586(2) 0.1366(4) 0.5504(4) 0.055(2) Uani 1 1 d .
C40 C 0.2034(2) 0.1657(3) 0.6365(3) 0.0428(18) Uani 1 1 d .
H40A H 0.1919 0.2035 0.6383 0.051 Uiso 1 1 calc R
C41 C 0.1907(2) 0.1244(4) 0.5917(4) 0.051(2) Uani 1 1 d .
C42 C 0.2079(3) 0.0688(4) 0.5880(5) 0.081(3) Uani 1 1 d .
H42A H 0.1998 0.0399 0.5578 0.098 Uiso 1 1 calc R
C43 C 0.2366(3) 0.0573(4) 0.6293(5) 0.078(3) Uani 1 1 d .
H43A H 0.2489 0.0204 0.6276 0.093 Uiso 1 1 calc R
C44 C 0.2473(2) 0.1004(4) 0.6734(4) 0.057(2) Uani 1 1 d .
H44A H 0.2669 0.0918 0.7022 0.068 Uiso 1 1 calc R
C45 C 0.3334(2) 0.1961(4) 0.2832(5) 0.063(2) Uani 1 1 d D
C46 C 0.3612(3) 0.1588(6) 0.2842(13) 0.239(16) Uani 1 1 d D
H46A H 0.3630 0.1344 0.3218 0.287 Uiso 1 1 calc R
H46B H 0.3825 0.1827 0.2833 0.287 Uiso 1 1 calc R
H46C H 0.3583 0.1321 0.2483 0.287 Uiso 1 1 calc R
C47 C 0.1526(3) 0.3647(5) 0.1564(5) 0.083(3) Uani 1 1 d .
H47A H 0.1682 0.3496 0.1276 0.099 Uiso 1 1 calc R
H47B H 0.1473 0.4072 0.1477 0.099 Uiso 1 1 calc R
H47C H 0.1310 0.3412 0.1518 0.099 Uiso 1 1 calc R
C48 C 0.1692(2) 0.3588(3) 0.2186(4) 0.0477(19) Uani 1 1 d .
C49 C 0.1492(3) 0.3795(5) 0.2701(5) 0.078(3) Uani 1 1 d .
H49A H 0.1632 0.3730 0.3096 0.093 Uiso 1 1 calc R
H49B H 0.1275 0.3565 0.2691 0.093 Uiso 1 1 calc R
H49C H 0.1438 0.4225 0.2650 0.093 Uiso 1 1 calc R
C50 C 0.0651(2) -0.0713(4) 0.8149(4) 0.053(2) Uani 1 1 d .
H50A H 0.0585 -0.1044 0.7886 0.064 Uiso 1 1 calc R
C51 C 0.0945(3) -0.0762(4) 0.8536(5) 0.062(2) Uani 1 1 d .
H51A H 0.1077 -0.1123 0.8548 0.075 Uiso 1 1 calc R
C52 C 0.1055(3) -0.0282(4) 0.8920(5) 0.063(2) Uani 1 1 d .
H52A H 0.1257 -0.0313 0.9207 0.076 Uiso 1 1 calc R
C53 C 0.0856(2) 0.0251(3) 0.8865(4) 0.046(2) Uani 1 1 d .
C54 C 0.0550(2) 0.0246(3) 0.8470(3) 0.0438(19) Uani 1 1 d .
H54A H 0.0408 0.0596 0.8455 0.053 Uiso 1 1 calc R
C55 C 0.0982(2) 0.0785(4) 0.9220(4) 0.047(2) Uani 1 1 d .
C56 C 0.0817(2) 0.1814(3) 0.9383(4) 0.0445(18) Uani 1 1 d .
C57 C 0.0846(2) 0.2279(4) 0.9001(4) 0.055(2) Uani 1 1 d .
H57A H 0.0844 0.2211 0.8572 0.066 Uiso 1 1 calc R
C58 C 0.0879(2) 0.2873(4) 0.9237(4) 0.055(2) Uani 1 1 d .
C59 C 0.0897(3) 0.3387(4) 0.8856(5) 0.070(3) Uani 1 1 d .
H59A H 0.0901 0.3328 0.8427 0.084 Uiso 1 1 calc R
C60 C 0.0908(4) 0.3949(5) 0.9075(6) 0.098(4) Uani 1 1 d .
H60A H 0.0915 0.4284 0.8807 0.118 Uiso 1 1 calc R
C61 C 0.0907(3) 0.4036(5) 0.9710(6) 0.081(3) Uani 1 1 d .
H61A H 0.0909 0.4434 0.9870 0.098 Uiso 1 1 calc R
C62 C 0.0904(2) 0.3561(4) 1.0097(5) 0.064(2) Uani 1 1 d .
H62A H 0.0915 0.3633 1.0527 0.077 Uiso 1 1 calc R
C63 C 0.0883(2) 0.2955(4) 0.9878(4) 0.050(2) Uani 1 1 d .
C64 C 0.0867(2) 0.2460(4) 1.0265(4) 0.051(2) Uani 1 1 d .
H64A H 0.0880 0.2513 1.0697 0.061 Uiso 1 1 calc R
C65 C 0.0830(2) 0.1892(4) 1.0013(4) 0.0470(19) Uani 1 1 d .
C66 C 0.0531(2) 0.1318(4) 1.0684(3) 0.050(2) Uani 1 1 d .
C67 C 0.0303(2) 0.0673(3) 1.1453(3) 0.0438(18) Uani 1 1 d .
H67A H 0.0129 0.0972 1.1480 0.053 Uiso 1 1 calc R
C68 C 0.0545(2) 0.0742(3) 1.1036(4) 0.049(2) Uani 1 1 d .
C69 C 0.0798(2) 0.0306(4) 1.0993(4) 0.056(2) Uani 1 1 d .
H69A H 0.0968 0.0353 1.0716 0.068 Uiso 1 1 calc R
C70 C 0.0795(3) -0.0187(4) 1.1354(4) 0.063(3) Uani 1 1 d .
H70A H 0.0962 -0.0497 1.1325 0.076 Uiso 1 1 calc R
C71 C 0.0548(2) -0.0243(3) 1.1767(4) 0.051(2) Uani 1 1 d .
H71A H 0.0549 -0.0594 1.2016 0.061 Uiso 1 1 calc R
C72 C 0.0000 0.1427(7) 0.7500 0.067(4) Uani 1 2 d S
C73 C 0.0000 0.2031(10) 0.7500 0.36(4) Uani 1 2 d S
H73A H -0.0210 0.2178 0.7255 0.432 Uiso 0.50 1 calc PR
H73B H 0.0206 0.2178 0.7322 0.432 Uiso 0.50 1 calc PR
H73C H 0.0004 0.2178 0.7923 0.432 Uiso 0.50 1 calc PR
C74 C 0.0000 -0.1863(6) 0.7500 0.062(3) Uani 1 2 d S
C75 C -0.0081(4) -0.2239(5) 0.6924(5) 0.094(4) Uani 1 1 d .
H75A H -0.0066 -0.2668 0.7031 0.113 Uiso 1 1 calc R
H75B H 0.0086 -0.2145 0.6632 0.113 Uiso 1 1 calc R
H75C H -0.0317 -0.2147 0.6736 0.113 Uiso 1 1 calc R
C76 C -0.0246(4) 0.1127(10) 0.9655(9) 0.170(8) Uani 1 1 d .
H76A H -0.0395 0.1209 0.9267 0.203 Uiso 1 1 calc R
H76B H -0.0125 0.1508 0.9780 0.203 Uiso 1 1 calc R
C77 C 0.3232(3) 0.2388(13) 0.0012(13) 0.260(18) Uani 1 1 d .
H77A H 0.3383 0.2537 -0.0294 0.312 Uiso 1 1 calc R
H77B H 0.3364 0.2086 0.0276 0.312 Uiso 1 1 calc R
C78 C 0.2208(6) 0.2842(7) 0.5345(10) 0.238(12) Uani 1 1 d DU
H78A H 0.2404 0.2722 0.5651 0.286 Uiso 1 1 calc R
H78B H 0.2111 0.2488 0.5111 0.286 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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
N1 Cu1 N3 179.0(3) . .
N1 Cu1 N4 87.7(2) . 7_556
N3 Cu1 N4 91.3(2) . 7_556
N1 Cu1 N2 92.5(2) . 7
N3 Cu1 N2 88.5(2) . 7
N4 Cu1 N2 178.2(3) 7_556 7
N7 Cu2 N7 177.0(4) 5_557 6
N7 Cu2 N6 92.3(3) 5_557 .
N7 Cu2 N6 87.5(3) 6 .
N7 Cu2 N6 87.5(3) 5_557 2_556
N7 Cu2 N6 92.3(3) 6 2_556
N6 Cu2 N6 172.8(3) . 2_556
N7 Cu2 N8 91.49(18) 5_557 .
N7 Cu2 N8 91.49(18) 6 .
N6 Cu2 N8 93.59(17) . .
N6 Cu2 N8 93.59(17) 2_556 .
F4 B1 F1 109.1(11) . .
F4 B1 F3 109.4(11) . .
F1 B1 F3 113.2(12) . .
F4 B1 F2 115.7(15) . .
F1 B1 F2 107.1(9) . .
F3 B1 F2 102.5(10) . .
F7 B2 F5 110.0(4) . .
F7 B2 F6 109.4(3) . .
F5 B2 F6 109.5(4) . .
F7 B2 F8 109.5(4) . .
F5 B2 F8 108.7(3) . .
F6 B2 F8 109.8(4) . .
F12 B3 F9 110.3(4) . .
F12 B3 F10 109.2(3) . .
F9 B3 F10 109.2(3) . .
F12 B3 F11 109.0(3) . .
F9 B3 F11 109.6(4) . .
F10 B3 F11 109.5(4) . .
C78 Cl5 Cl6 45.0(5) . .
C78 Cl6 Cl5 45.1(5) . .
C6 O2 C7 118.0(5) . .
C17 O4 C16 116.1(6) . .
C28 O6 C29 117.4(6) . .
C39 O8 C38 120.5(6) . .
C55 O11 C56 120.8(7) . .
C66 O13 C65 117.4(6) . .
C5 N1 C1 118.0(6) . .
C5 N1 Cu1 120.9(5) . .
C1 N1 Cu1 120.9(5) . .
C22 N2 C18 118.5(6) . .
C22 N2 Cu1 119.3(5) . 7
C18 N2 Cu1 121.2(5) . 7
C23 N3 C27 117.9(6) . .
C23 N3 Cu1 120.1(5) . .
C27 N3 Cu1 121.8(5) . .
C40 N4 C44 118.3(7) . .
C40 N4 Cu1 119.3(5) . 7_556
C44 N4 Cu1 122.2(5) . 7_556
C54 N6 C50 116.1(7) . .
C54 N6 Cu2 121.4(5) . .
C50 N6 Cu2 122.4(6) . .
C71 N7 C67 119.3(6) . .
C71 N7 Cu2 121.5(5) . 5_557
C67 N7 Cu2 118.9(5) . 5_557
C72 N8 Cu2 180.000(2) . .
N1 C1 C2 122.1(7) . .
C1 C2 C3 119.8(8) . .
C1 C2 C6 122.0(7) . .
C3 C2 C6 118.2(7) . .
C2 C3 C4 117.3(8) . .
C5 C4 C3 119.5(9) . .
N1 C5 C4 123.2(8) . .
O1 C6 O2 124.9(7) . .
O1 C6 C2 124.4(8) . .
O2 C6 C2 110.7(6) . .
C8 C7 O2 118.7(7) . .
C8 C7 C16 121.8(7) . .
O2 C7 C16 119.4(6) . .
C7 C8 C9 119.7(7) . .
C10 C9 C8 122.1(8) . .
C10 C9 C14 118.3(8) . .
C8 C9 C14 119.6(7) . .
C11 C10 C9 120.0(9) . .
C10 C11 C12 122.5(9) . .
C13 C12 C11 119.5(9) . .
C12 C13 C14 121.2(9) . .
C13 C14 C15 123.3(8) . .
C13 C14 C9 118.6(7) . .
C15 C14 C9 118.1(7) . .
C16 C15 C14 120.5(7) . .
C15 C16 C7 120.3(7) . .
C15 C16 O4 121.5(7) . .
C7 C16 O4 118.2(7) . .
O3 C17 O4 124.9(7) . .
O3 C17 C21 124.4(7) . .
O4 C17 C21 110.7(7) . .
N2 C18 C19 122.0(7) . .
C20 C19 C18 119.1(8) . .
C21 C20 C19 118.6(7) . .
C20 C21 C22 119.3(7) . .
C20 C21 C17 124.9(7) . .
C22 C21 C17 115.8(7) . .
N2 C22 C21 122.5(7) . .
N3 C23 C24 122.7(6) . .
C23 C24 C25 118.6(7) . .
C23 C24 C28 116.6(6) . .
C25 C24 C28 124.8(7) . .
C26 C25 C24 118.7(7) . .
C25 C26 C27 119.8(7) . .
N3 C27 C26 122.1(7) . .
O5 C28 O6 123.2(7) . .
O5 C28 C24 126.0(7) . .
O6 C28 C24 110.9(6) . .
C30 C29 O6 122.7(7) . .
C30 C29 C38 120.6(7) . .
O6 C29 C38 116.7(7) . .
C29 C30 C31 120.6(7) . .
C30 C31 C32 122.8(8) . .
C30 C31 C36 118.8(8) . .
C32 C31 C36 118.4(8) . .
C33 C32 C31 119.9(10) . .
C34 C33 C32 121.0(10) . .
C33 C34 C35 123.0(10) . .
C34 C35 C36 119.1(10) . .
C37 C36 C31 119.2(7) . .
C37 C36 C35 122.1(9) . .
C31 C36 C35 118.6(9) . .
C38 C37 C36 120.3(8) . .
C37 C38 O8 118.6(7) . .
C37 C38 C29 120.4(8) . .
O8 C38 C29 120.8(7) . .
O7 C39 O8 125.0(8) . .
O7 C39 C41 125.6(8) . .
O8 C39 C41 109.3(7) . .
N4 C40 C41 122.5(7) . .
C40 C41 C42 119.1(8) . .
C40 C41 C39 121.2(7) . .
C42 C41 C39 119.6(8) . .
C43 C42 C41 118.5(9) . .
C42 C43 C44 119.1(9) . .
N4 C44 C43 122.6(8) . .
N5 C45 C46 172.8(15) . .
O9 C48 C47 122.3(8) . .
O9 C48 C49 120.1(8) . .
C47 C48 C49 117.7(9) . .
C51 C50 N6 123.9(8) . .
C50 C51 C52 120.0(8) . .
C51 C52 C53 117.5(9) . .
C54 C53 C52 117.8(8) . .
C54 C53 C55 123.2(7) . .
C52 C53 C55 119.0(8) . .
N6 C54 C53 124.5(7) . .
O10 C55 O11 124.2(8) . .
O10 C55 C53 125.8(8) . .
O11 C55 C53 109.9(8) . .
C57 C56 C65 121.9(7) . .
C57 C56 O11 117.9(7) . .
C65 C56 O11 120.0(7) . .
C56 C57 C58 119.9(8) . .
C63 C58 C57 118.2(7) . .
C63 C58 C59 119.1(8) . .
C57 C58 C59 122.7(9) . .
C60 C59 C58 122.6(10) . .
C59 C60 C61 118.8(10) . .
C62 C61 C60 120.9(10) . .
C61 C62 C63 121.8(9) . .
C64 C63 C58 120.5(7) . .
C64 C63 C62 122.9(8) . .
C58 C63 C62 116.7(8) . .
C65 C64 C63 119.1(8) . .
C64 C65 C56 120.3(7) . .
C64 C65 O13 122.2(7) . .
C56 C65 O13 117.5(7) . .
O12 C66 O13 125.3(7) . .
O12 C66 C68 124.0(7) . .
O13 C66 C68 110.8(7) . .
N7 C67 C68 120.5(7) . .
C69 C68 C67 120.1(7) . .
C69 C68 C66 123.3(7) . .
C67 C68 C66 116.5(7) . .
C70 C69 C68 118.3(7) . .
C69 C70 C71 120.2(8) . .
N7 C71 C70 121.6(8) . .
N8 C72 C73 180.000(6) . .
O14 C74 C75 123.4(6) . .
O14 C74 C75 123.4(6) . 2_556
C75 C74 C75 113.3(13) . 2_556
Cl2 C76 Cl1 117.7(15) . .
Cl3 C77 Cl4 107.2(10) . .
Cl6 C78 Cl5 90.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.026(6) .
Cu1 N3 2.029(6) .
Cu1 N4 2.041(6) 7_556
Cu1 N2 2.049(6) 7
Cu2 N7 2.012(6) 5_557
Cu2 N7 2.012(6) 6
Cu2 N6 2.055(7) .
Cu2 N6 2.055(7) 2_556
Cu2 N8 2.368(8) .
F1 B1 1.340(13) .
F2 B1 1.416(15) .
F3 B1 1.359(15) .
F4 B1 1.295(17) .
F5 B2 1.322(3) .
F6 B2 1.322(3) .
F7 B2 1.321(3) .
F8 B2 1.328(3) .
F9 B3 1.323(3) .
F10 B3 1.325(3) .
F11 B3 1.326(3) .
F12 B3 1.323(3) .
Cl1 C76 1.73(2) .
Cl2 C76 1.546(17) .
Cl3 C77 1.67(2) .
Cl4 C77 1.73(3) .
Cl5 C78 1.735(5) .
Cl5 Cl6 2.45(2) .
Cl6 C78 1.732(5) .
O1 C6 1.199(9) .
O2 C6 1.349(9) .
O2 C7 1.392(9) .
O3 C17 1.183(9) .
O4 C17 1.356(9) .
O4 C16 1.406(8) .
O5 C28 1.189(8) .
O6 C28 1.363(9) .
O6 C29 1.401(8) .
O7 C39 1.194(10) .
O8 C39 1.351(10) .
O8 C38 1.399(10) .
O9 C48 1.221(9) .
O10 C55 1.183(10) .
O11 C55 1.363(10) .
O11 C56 1.404(9) .
O12 C66 1.205(10) .
O13 C66 1.336(9) .
O13 C65 1.406(9) .
O14 C74 1.199(14) .
N1 C5 1.334(10) .
N1 C1 1.348(9) .
N2 C22 1.339(9) .
N2 C18 1.344(10) .
N2 Cu1 2.048(6) 7
N3 C23 1.322(9) .
N3 C27 1.349(9) .
N4 C40 1.333(10) .
N4 C44 1.359(10) .
N4 Cu1 2.041(6) 7_556
N5 C45 1.121(4) .
N6 C54 1.333(10) .
N6 C50 1.362(10) .
N7 C71 1.331(10) .
N7 C67 1.352(9) .
N7 Cu2 2.012(6) 5_557
N8 C72 1.150(15) .
C1 C2 1.374(10) .
C2 C3 1.384(12) .
C2 C6 1.492(11) .
C3 C4 1.399(13) .
C4 C5 1.356(12) .
C7 C8 1.348(10) .
C7 C16 1.403(10) .
C8 C9 1.419(11) .
C9 C10 1.418(11) .
C9 C14 1.435(12) .
C10 C11 1.331(13) .
C11 C12 1.382(14) .
C12 C13 1.366(12) .
C13 C14 1.385(12) .
C14 C15 1.420(11) .
C15 C16 1.368(11) .
C17 C21 1.495(10) .
C18 C19 1.391(11) .
C19 C20 1.387(11) .
C20 C21 1.378(11) .
C21 C22 1.386(10) .
C23 C24 1.383(10) .
C24 C25 1.387(10) .
C24 C28 1.481(10) .
C25 C26 1.352(11) .
C26 C27 1.373(10) .
C29 C30 1.350(11) .
C29 C38 1.407(11) .
C30 C31 1.408(11) .
C31 C32 1.414(12) .
C31 C36 1.418(12) .
C32 C33 1.385(13) .
C33 C34 1.330(16) .
C34 C35 1.351(15) .
C35 C36 1.440(11) .
C36 C37 1.405(12) .
C37 C38 1.355(11) .
C39 C41 1.479(12) .
C40 C41 1.390(11) .
C41 C42 1.406(12) .
C42 C43 1.377(14) .
C43 C44 1.389(13) .
C45 C46 1.355(4) .
C47 C48 1.448(13) .
C48 C49 1.507(12) .
C50 C51 1.346(13) .
C51 C52 1.393(13) .
C52 C53 1.408(11) .
C53 C54 1.387(12) .
C53 C55 1.472(12) .
C56 C57 1.341(11) .
C56 C65 1.385(11) .
C57 C58 1.416(12) .
C58 C63 1.413(12) .
C58 C59 1.418(12) .
C59 C60 1.335(14) .
C60 C61 1.403(16) .
C61 C62 1.354(14) .
C62 C63 1.428(12) .
C63 C64 1.392(11) .
C64 C65 1.376(11) .
C66 C68 1.491(11) .
C67 C68 1.386(10) .
C68 C69 1.384(11) .
C69 C70 1.351(12) .
C70 C71 1.389(11) .
C72 C73 1.34(2) .
C74 C75 1.517(12) .
C74 C75 1.517(12) 2_556
