#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:23:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179375 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/72/4327241.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_4327241
loop_
_publ_author_name
'Zhi-Min Liu'
'Yu Liu'
'Sheng-Run Zheng'
'Zhi-Quan Yu'
'Mei Pan'
'Cheng-Yong Su'
_publ_section_title
;
 Assembly of Trigonal and Tetragonal Prismatic Cages from Octahedral Metal
 Ions and a Flexible Molecular Clip
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5814
_journal_page_last               5816
_journal_paper_doi               10.1021/ic062270+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C104 H97 Cl15 Cu2 N20 O31'
_chemical_formula_weight         2781.85
_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                97.043(11)
_cell_angle_beta                 93.595(14)
_cell_angle_gamma                111.148(15)
_cell_formula_units_Z            1
_cell_length_a                   12.361(3)
_cell_length_b                   14.5562(18)
_cell_length_c                   18.766(3)
_cell_measurement_reflns_used    7995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.6579
_cell_measurement_theta_min      2.6591
_cell_volume                     3104.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  Gemini
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21384
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.8529
_exptl_absorpt_correction_T_min  0.7960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       Block
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         11397
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0451P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2173
_reflns_number_gt                6273
_reflns_number_total             11397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0622702Bsi20061129_111444_2.cif
_cod_data_source_block           compd3
_cod_original_cell_volume        3104.3(9)
_cod_database_code               4327241
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 0.53548(7) 0.81521(6) -0.33971(4) 0.0313(2) Uani 1 1 d . . .
N1 N 0.5405(5) 0.6895(4) -0.3046(3) 0.0311(12) Uani 1 1 d . . .
N2 N 0.6281(4) 0.6860(4) -0.0826(3) 0.0266(11) Uani 1 1 d . . .
N3 N 0.5855(5) 0.8543(4) 0.2463(3) 0.0298(12) Uani 1 1 d . . .
N4 N 0.4649(4) 1.0558(4) 0.3716(3) 0.0302(12) Uani 1 1 d . . .
N5 N 0.7128(5) 0.8752(4) -0.3212(3) 0.0319(13) Uani 1 1 d . . .
N6 N 0.8971(4) 1.1023(4) -0.1415(3) 0.0263(11) Uani 1 1 d . . .
N7 N 0.8635(5) 1.2902(4) 0.1841(3) 0.0328(13) Uani 1 1 d . . .
N8 N 0.6411(5) 1.2462(4) 0.3560(3) 0.0329(13) Uani 1 1 d . . .
N9 N 0.5853(9) 0.7428(6) -0.5129(4) 0.069(2) Uani 1 1 d . . .
O1 O 0.4693(4) 0.5545(4) -0.0639(2) 0.0409(12) Uani 1 1 d . . .
O2 O 0.7704(4) 0.8414(4) -0.0803(2) 0.0431(12) Uani 1 1 d . . .
O3 O 0.7599(4) 0.9734(4) 0.2280(2) 0.0406(12) Uani 1 1 d . . .
O4 O 0.4193(4) 0.7154(4) 0.2311(3) 0.0458(13) Uani 1 1 d . . .
O5 O 1.0345(4) 1.0536(4) -0.0864(3) 0.0383(11) Uani 1 1 d . . .
O6 O 1.0237(4) 1.2504(4) 0.2091(3) 0.0473(13) Uani 1 1 d . . .
O7 O 0.6985(4) 1.3046(3) 0.1306(2) 0.0370(11) Uani 1 1 d . . .
O8 O 0.7452(4) 1.1542(4) -0.1661(3) 0.0411(12) Uani 1 1 d . . .
C2 C 0.7781(6) 0.8236(5) -0.3459(4) 0.0366(16) Uani 1 1 d . . .
H2A H 0.7412 0.7612 -0.3764 0.044 Uiso 1 1 calc R . .
C3 C 0.8974(6) 0.8602(6) -0.3278(4) 0.0425(18) Uani 1 1 d . . .
H3A H 0.9418 0.8227 -0.3453 0.051 Uiso 1 1 calc R . .
C4 C 0.9519(6) 0.9504(6) -0.2846(4) 0.0436(18) Uani 1 1 d . . .
H4A H 1.0341 0.9754 -0.2717 0.052 Uiso 1 1 calc R . .
C5 C 0.8872(6) 1.0050(5) -0.2597(3) 0.0316(15) Uani 1 1 d . . .
C6 C 0.7670(6) 0.9639(5) -0.2795(3) 0.0320(15) Uani 1 1 d . . .
H6A H 0.7213 1.0005 -0.2627 0.038 Uiso 1 1 calc R . .
C7 C 0.9407(6) 1.1054(5) -0.2111(4) 0.0374(16) Uani 1 1 d . . .
H7A H 1.0266 1.1255 -0.2042 0.045 Uiso 1 1 calc R . .
H7B H 0.9227 1.1561 -0.2349 0.045 Uiso 1 1 calc R . .
C8 C 0.8030(6) 1.1272(5) -0.1240(4) 0.0343(16) Uani 1 1 d . . .
C9 C 0.7824(5) 1.1117(5) -0.0474(3) 0.0296(14) Uani 1 1 d . . .
H9A H 0.7052 1.0570 -0.0467 0.036 Uiso 1 1 calc R . .
C10 C 0.7877(5) 1.2079(5) 0.0000(3) 0.0297(14) Uani 1 1 d . . .
H10A H 0.7255 1.2311 -0.0178 0.036 Uiso 1 1 calc R . .
C11 C 0.7713(5) 1.1781(5) 0.0773(3) 0.0301(14) Uani 1 1 d . . .
H11A H 0.6979 1.1183 0.0753 0.036 Uiso 1 1 calc R . .
C12 C 0.7683(6) 1.2638(5) 0.1316(3) 0.0332(15) Uani 1 1 d . . .
C13 C 0.9334(6) 1.2347(5) 0.1717(4) 0.0334(15) Uani 1 1 d . . .
C14 C 0.8762(5) 1.1558(4) 0.1060(3) 0.0291(14) Uani 1 1 d . . .
H14A H 0.8485 1.0884 0.1211 0.035 Uiso 1 1 calc R . .
C15 C 0.9595(5) 1.1588(5) 0.0463(3) 0.0310(15) Uani 1 1 d . . .
H15A H 1.0285 1.1436 0.0634 0.037 Uiso 1 1 calc R . .
C16 C 0.8827(5) 1.0807(5) -0.0190(3) 0.0285(14) Uani 1 1 d . . .
H16A H 0.8497 1.0133 -0.0040 0.034 Uiso 1 1 calc R . .
C17 C 0.9500(5) 1.0763(5) -0.0825(3) 0.0297(14) Uani 1 1 d . . .
C18 C 0.9091(5) 1.2865(5) 0.0015(3) 0.0314(15) Uani 1 1 d . . .
H18A H 0.9218 1.3497 -0.0128 0.038 Uiso 1 1 calc R . .
C19 C 0.9952(6) 1.2608(5) 0.0240(3) 0.0303(14) Uani 1 1 d . . .
H19A H 1.0747 1.3035 0.0261 0.036 Uiso 1 1 calc R . .
C20 C 0.8857(6) 1.3665(5) 0.2468(4) 0.0354(15) Uani 1 1 d . . .
H20A H 0.8598 1.4196 0.2332 0.043 Uiso 1 1 calc R . .
H20B H 0.9707 1.3970 0.2624 0.043 Uiso 1 1 calc R . .
C21 C 0.8232(6) 1.3251(5) 0.3089(4) 0.0352(16) Uani 1 1 d . . .
C22 C 0.8827(7) 1.3185(7) 0.3714(4) 0.054(2) Uani 1 1 d . . .
H22A H 0.9657 1.3433 0.3772 0.065 Uiso 1 1 calc R . .
C23 C 0.8225(7) 1.2764(7) 0.4250(5) 0.070(3) Uani 1 1 d . . .
H23A H 0.8629 1.2699 0.4677 0.084 Uiso 1 1 calc R . .
C24 C 0.7028(7) 1.2435(6) 0.4165(4) 0.050(2) Uani 1 1 d . . .
H24A H 0.6618 1.2176 0.4553 0.060 Uiso 1 1 calc R . .
C25 C 0.7018(6) 1.2876(5) 0.3033(3) 0.0314(15) Uani 1 1 d . . .
H25A H 0.6597 1.2913 0.2603 0.038 Uiso 1 1 calc R . .
C26 C 0.4869(6) 0.5991(6) -0.3441(4) 0.0427(18) Uani 1 1 d . . .
H26A H 0.4476 0.5936 -0.3905 0.051 Uiso 1 1 calc R . .
C27 C 0.4869(7) 0.5137(6) -0.3194(4) 0.049(2) Uani 1 1 d . . .
H27A H 0.4464 0.4500 -0.3477 0.059 Uiso 1 1 calc R . .
C28 C 0.5467(7) 0.5224(5) -0.2531(4) 0.0469(19) Uani 1 1 d . . .
H28A H 0.5495 0.4644 -0.2359 0.056 Uiso 1 1 calc R . .
C29 C 0.6026(6) 0.6146(5) -0.2114(3) 0.0319(15) Uani 1 1 d . . .
C30 C 0.5960(5) 0.6964(5) -0.2403(3) 0.0306(14) Uani 1 1 d . . .
H30A H 0.6334 0.7607 -0.2123 0.037 Uiso 1 1 calc R . .
C31 C 0.6703(6) 0.6308(5) -0.1380(3) 0.0341(15) Uani 1 1 d . . .
H31A H 0.6624 0.5655 -0.1242 0.041 Uiso 1 1 calc R . .
H31B H 0.7541 0.6686 -0.1407 0.041 Uiso 1 1 calc R . .
C32 C 0.5281(5) 0.6419(5) -0.0506(3) 0.0274(14) Uani 1 1 d . . .
C33 C 0.5094(5) 0.7218(5) 0.0017(3) 0.0284(14) Uani 1 1 d . . .
H33A H 0.4367 0.7314 -0.0157 0.034 Uiso 1 1 calc R . .
C34 C 0.5032(5) 0.6973(5) 0.0800(3) 0.0276(14) Uani 1 1 d . . .
H34A H 0.4342 0.6357 0.0828 0.033 Uiso 1 1 calc R . .
C35 C 0.4963(5) 0.7898(5) 0.1265(3) 0.0278(14) Uani 1 1 d . . .
H35A H 0.4271 0.8034 0.1075 0.033 Uiso 1 1 calc R . .
C36 C 0.4913(6) 0.7784(5) 0.2056(4) 0.0327(15) Uani 1 1 d . . .
C37 C 0.6663(6) 0.9119(5) 0.2043(3) 0.0287(14) Uani 1 1 d . . .
C38 C 0.6106(5) 0.8816(4) 0.1255(3) 0.0251(13) Uani 1 1 d . . .
H38A H 0.5916 0.9372 0.1087 0.030 Uiso 1 1 calc R . .
C39 C 0.6894(5) 0.8517(5) 0.0757(3) 0.0266(14) Uani 1 1 d . . .
H39A H 0.7644 0.9089 0.0750 0.032 Uiso 1 1 calc R . .
C40 C 0.6169(5) 0.8169(4) -0.0002(3) 0.0261(13) Uani 1 1 d . . .
H40A H 0.5913 0.8707 -0.0140 0.031 Uiso 1 1 calc R . .
C41 C 0.6830(5) 0.7869(5) -0.0582(3) 0.0286(14) Uani 1 1 d . . .
C42 C 0.6155(6) 0.6864(5) 0.1034(3) 0.0314(15) Uani 1 1 d . . .
H42A H 0.6180 0.6278 0.1195 0.038 Uiso 1 1 calc R . .
C43 C 0.7107(5) 0.7647(5) 0.0997(3) 0.0279(14) Uani 1 1 d . . .
H43A H 0.7870 0.7656 0.1115 0.033 Uiso 1 1 calc R . .
C44 C 0.5309(6) 1.0093(5) 0.3445(3) 0.0311(15) Uani 1 1 d . . .
H44A H 0.5852 1.0413 0.3132 0.037 Uiso 1 1 calc R . .
C45 C 0.5257(6) 0.9161(5) 0.3589(3) 0.0316(15) Uani 1 1 d . . .
C46 C 0.3881(6) 1.0108(5) 0.4163(4) 0.0386(17) Uani 1 1 d . . .
H46A H 0.3414 1.0440 0.4371 0.046 Uiso 1 1 calc R . .
C47 C 0.3755(7) 0.9181(6) 0.4327(4) 0.051(2) Uani 1 1 d . . .
H47A H 0.3202 0.8876 0.4639 0.061 Uiso 1 1 calc R . .
C48 C 0.4435(7) 0.8704(6) 0.4035(4) 0.0476(19) Uani 1 1 d . . .
H48A H 0.4344 0.8059 0.4137 0.057 Uiso 1 1 calc R . .
C49 C 0.6024(6) 0.8672(5) 0.3254(3) 0.0351(16) Uani 1 1 d . . .
H49A H 0.6851 0.9085 0.3428 0.042 Uiso 1 1 calc R . .
H49B H 0.5846 0.8013 0.3410 0.042 Uiso 1 1 calc R . .
O9 O 0.5269(6) 0.7433(4) -0.4655(3) 0.0602(16) Uani 1 1 d U . .
O10 O 0.6846(7) 0.8133(6) -0.5095(4) 0.086(2) Uani 1 1 d U . .
O11 O 0.5510(8) 0.6823(5) -0.5708(3) 0.091(2) Uani 1 1 d U . .
N10 N 0.4826(5) 0.9119(4) -0.1712(3) 0.0374(13) Uani 1 1 d U . .
O12 O 0.5112(4) 0.9434(3) -0.1057(2) 0.0363(11) Uani 1 1 d U . .
O13 O 0.3836(4) 0.9046(4) -0.1997(3) 0.0405(11) Uani 1 1 d U . .
O14 O 0.5477(4) 0.8853(4) -0.2104(3) 0.0444(12) Uani 1 1 d U . .
C1 C 0.7204(10) 0.5077(9) 0.5761(5) 0.103(4) Uani 1 1 d DU . .
H1A H 0.6559 0.4505 0.5902 0.123 Uiso 1 1 calc R . .
Cl1 Cl 0.7962(3) 0.5898(2) 0.65660(17) 0.0925(9) Uani 1 1 d DU . .
Cl2 Cl 0.6585(3) 0.5647(3) 0.52038(18) 0.1104(11) Uani 1 1 d DU . .
Cl3 Cl 0.8139(4) 0.4600(4) 0.5327(2) 0.1532(17) Uani 1 1 d DU . .
C50 C 0.8245(15) 0.7143(9) 0.3751(9) 0.081(6) Uani 0.50 1 d PDU A 1
H50A H 0.7682 0.7206 0.4097 0.097 Uiso 0.50 1 calc PR A 1
Cl4 Cl 0.9644(7) 0.8154(8) 0.3935(5) 0.092(3) Uani 0.30 1 d PDU A 1
Cl5 Cl 0.7776(4) 0.7180(3) 0.2844(2) 0.0612(12) Uani 0.50 1 d PDU A 1
Cl6 Cl 0.8457(5) 0.5974(5) 0.3705(4) 0.105(2) Uani 0.50 1 d PDU A 1
Cl4' Cl 1.0650(16) 0.8565(13) 0.4080(10) 0.107(5) Uiso 0.20 1 d PU B 2
C51 C 0.8541(9) 0.3725(9) 0.7846(5) 0.102(3) Uani 1 1 d DU C 1
H51A H 0.7891 0.3145 0.7973 0.123 Uiso 1 1 calc R C 1
Cl7 Cl 0.9905(4) 0.3716(3) 0.8217(3) 0.1056(15) Uani 0.70 1 d PDU C 1
Cl8 Cl 0.8501(4) 0.3616(4) 0.6936(3) 0.1111(15) Uani 0.70 1 d PDU C 1
Cl9 Cl 0.8434(4) 0.4812(3) 0.8245(3) 0.0961(14) Uani 0.70 1 d PDU C 1
Cl7' Cl 0.9554(14) 0.3516(13) 0.7494(10) 0.157(4) Uiso 0.30 1 d PDU D 2
Cl8' Cl 0.785(2) 0.3862(10) 0.6943(9) 0.223(8) Uiso 0.30 1 d PDU E 2
Cl9' Cl 0.8289(16) 0.4431(14) 0.8544(9) 0.149(5) Uiso 0.30 1 d PDU F 2
O1W O 1.2647(5) 0.4636(5) 1.0040(4) 0.0646(16) Uani 1 1 d U . .
H1W H 1.3341 0.4991 1.0000 0.097 Uiso 1 1 calc R . .
C1W C 1.1956(9) 0.5011(9) 0.9764(7) 0.096(3) Uani 1 1 d U . .
H1W1 H 1.1289 0.4904 1.0043 0.144 Uiso 1 1 calc R . .
H1W2 H 1.1677 0.4687 0.9262 0.144 Uiso 1 1 calc R . .
H1W3 H 1.2375 0.5728 0.9775 0.144 Uiso 1 1 calc R . .
O2W O 1.1307(15) 0.9560(13) 0.5528(10) 0.107(5) Uani 0.50 1 d PDU . .
H2W H 1.1554 0.9686 0.5970 0.161 Uiso 0.50 1 calc PR . .
C2W C 1.084(2) 1.0272(18) 0.5351(17) 0.132(8) Uani 0.50 1 d PDU . .
H2W1 H 1.0934 1.0762 0.5782 0.198 Uiso 0.50 1 calc PR . .
H2W2 H 1.0005 0.9934 0.5178 0.198 Uiso 0.50 1 calc PR . .
H2W3 H 1.1249 1.0613 0.4973 0.198 Uiso 0.50 1 calc PR . .
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'
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
N8 Cu1 N5 178.6(2) 2_675 .
N8 Cu1 N1 90.4(2) 2_675 .
N5 Cu1 N1 88.5(2) . .
N8 Cu1 N4 91.2(2) 2_675 2_675
N5 Cu1 N4 89.9(2) . 2_675
N1 Cu1 N4 177.8(2) . 2_675
C30 N1 C26 118.5(6) . .
C30 N1 Cu1 119.6(4) . .
C26 N1 Cu1 121.9(4) . .
C41 N2 C32 113.3(5) . .
C41 N2 C31 123.5(5) . .
C32 N2 C31 123.2(5) . .
C36 N3 C37 113.5(5) . .
C36 N3 C49 122.3(5) . .
C37 N3 C49 124.0(5) . .
C44 N4 C46 118.1(6) . .
C44 N4 Cu1 121.9(4) . 2_675
C46 N4 Cu1 119.7(4) . 2_675
C6 N5 C2 118.4(6) . .
C6 N5 Cu1 120.4(4) . .
C2 N5 Cu1 121.1(5) . .
C8 N6 C17 112.4(5) . .
C8 N6 C7 125.0(5) . .
C17 N6 C7 122.6(5) . .
C13 N7 C12 113.5(6) . .
C13 N7 C20 123.4(6) . .
C12 N7 C20 123.1(5) . .
C24 N8 C25 117.1(6) . .
C24 N8 Cu1 122.7(5) . 2_675
C25 N8 Cu1 120.1(4) . 2_675
O9 N9 O11 123.7(10) . .
O9 N9 O10 119.2(8) . .
O11 N9 O10 116.7(8) . .
N5 C2 C3 121.1(7) . .
N5 C2 H2A 119.4 . .
C3 C2 H2A 119.4 . .
C4 C3 C2 120.1(7) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 119.8(7) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
C4 C5 C6 117.5(7) . .
C4 C5 C7 123.1(6) . .
C6 C5 C7 119.4(6) . .
N5 C6 C5 123.2(6) . .
N5 C6 H6A 118.4 . .
C5 C6 H6A 118.4 . .
N6 C7 C5 111.7(5) . .
N6 C7 H7A 109.3 . .
C5 C7 H7A 109.3 . .
N6 C7 H7B 109.3 . .
C5 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
O8 C8 N6 124.0(6) . .
O8 C8 C9 126.8(6) . .
N6 C8 C9 109.2(5) . .
C8 C9 C10 111.9(5) . .
C8 C9 C16 104.9(5) . .
C10 C9 C16 109.7(5) . .
C8 C9 H9A 110.0 . .
C10 C9 H9A 110.0 . .
C16 C9 H9A 110.0 . .
C18 C10 C9 108.1(5) . .
C18 C10 C11 109.1(5) . .
C9 C10 C11 104.0(5) . .
C18 C10 H10A 111.8 . .
C9 C10 H10A 111.8 . .
C11 C10 H10A 111.8 . .
C12 C11 C14 105.3(5) . .
C12 C11 C10 111.5(5) . .
C14 C11 C10 109.8(5) . .
C12 C11 H11A 110.0 . .
C14 C11 H11A 110.0 . .
C10 C11 H11A 110.0 . .
O7 C12 N7 124.5(6) . .
O7 C12 C11 127.9(6) . .
N7 C12 C11 107.6(5) . .
O6 C13 N7 123.2(6) . .
O6 C13 C14 128.6(6) . .
N7 C13 C14 108.2(6) . .
C13 C14 C11 105.1(5) . .
C13 C14 C15 112.9(5) . .
C11 C14 C15 110.2(5) . .
C13 C14 H14A 109.5 . .
C11 C14 H14A 109.5 . .
C15 C14 H14A 109.5 . .
C19 C15 C16 108.1(5) . .
C19 C15 C14 107.1(5) . .
C16 C15 C14 105.4(5) . .
C19 C15 H15A 111.9 . .
C16 C15 H15A 111.9 . .
C14 C15 H15A 111.9 . .
C17 C16 C9 104.7(5) . .
C17 C16 C15 112.1(5) . .
C9 C16 C15 110.0(5) . .
C17 C16 H16A 110.0 . .
C9 C16 H16A 110.0 . .
C15 C16 H16A 110.0 . .
O5 C17 N6 122.8(6) . .
O5 C17 C16 128.5(6) . .
N6 C17 C16 108.7(5) . .
C19 C18 C10 115.0(6) . .
C19 C18 H18A 122.5 . .
C10 C18 H18A 122.5 . .
C18 C19 C15 115.5(6) . .
C18 C19 H19A 122.2 . .
C15 C19 H19A 122.2 . .
N7 C20 C21 112.1(5) . .
N7 C20 H20A 109.2 . .
C21 C20 H20A 109.2 . .
N7 C20 H20B 109.2 . .
C21 C20 H20B 109.2 . .
H20A C20 H20B 107.9 . .
C22 C21 C25 117.6(6) . .
C22 C21 C20 121.9(6) . .
C25 C21 C20 120.4(6) . .
C23 C22 C21 119.9(7) . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C22 C23 C24 119.2(7) . .
C22 C23 H23A 120.4 . .
C24 C23 H23A 120.4 . .
N8 C24 C23 122.9(7) . .
N8 C24 H24A 118.6 . .
C23 C24 H24A 118.6 . .
N8 C25 C21 123.1(6) . .
N8 C25 H25A 118.4 . .
C21 C25 H25A 118.4 . .
N1 C26 C27 122.0(7) . .
N1 C26 H26A 119.0 . .
C27 C26 H26A 119.0 . .
C28 C27 C26 118.8(7) . .
C28 C27 H27A 120.6 . .
C26 C27 H27A 120.6 . .
C27 C28 C29 120.3(6) . .
C27 C28 H28A 119.8 . .
C29 C28 H28A 119.8 . .
C28 C29 C30 116.8(6) . .
C28 C29 C31 123.7(6) . .
C30 C29 C31 119.5(6) . .
N1 C30 C29 123.7(6) . .
N1 C30 H30A 118.2 . .
C29 C30 H30A 118.2 . .
N2 C31 C29 111.4(5) . .
N2 C31 H31A 109.3 . .
C29 C31 H31A 109.3 . .
N2 C31 H31B 109.3 . .
C29 C31 H31B 109.3 . .
H31A C31 H31B 108.0 . .
O1 C32 N2 123.2(6) . .
O1 C32 C33 128.2(6) . .
N2 C32 C33 108.5(5) . .
C32 C33 C40 104.4(5) . .
C32 C33 C34 112.6(5) . .
C40 C33 C34 109.8(5) . .
C32 C33 H33A 110.0 . .
C40 C33 H33A 110.0 . .
C34 C33 H33A 110.0 . .
C42 C34 C35 109.1(5) . .
C42 C34 C33 107.3(5) . .
C35 C34 C33 105.6(5) . .
C42 C34 H34A 111.5 . .
C35 C34 H34A 111.5 . .
C33 C34 H34A 111.5 . .
C36 C35 C34 112.2(5) . .
C36 C35 C38 104.6(5) . .
C34 C35 C38 109.4(5) . .
C36 C35 H35A 110.2 . .
C34 C35 H35A 110.2 . .
C38 C35 H35A 110.2 . .
O4 C36 N3 123.5(6) . .
O4 C36 C35 127.5(6) . .
N3 C36 C35 108.9(5) . .
O3 C37 N3 124.5(6) . .
O3 C37 C38 128.2(6) . .
N3 C37 C38 107.3(5) . .
C39 C38 C37 111.9(5) . .
C39 C38 C35 109.7(5) . .
C37 C38 C35 104.8(5) . .
C39 C38 H38A 110.1 . .
C37 C38 H38A 110.1 . .
C35 C38 H38A 110.1 . .
C43 C39 C38 108.9(5) . .
C43 C39 C40 108.5(5) . .
C38 C39 C40 105.0(5) . .
C43 C39 H39A 111.4 . .
C38 C39 H39A 111.4 . .
C40 C39 H39A 111.4 . .
C41 C40 C33 104.8(5) . .
C41 C40 C39 112.8(5) . .
C33 C40 C39 109.4(5) . .
C41 C40 H40A 109.9 . .
C33 C40 H40A 109.9 . .
C39 C40 H40A 109.9 . .
O2 C41 N2 124.7(6) . .
O2 C41 C40 126.6(6) . .
N2 C41 C40 108.6(5) . .
C43 C42 C34 114.8(5) . .
C43 C42 H42A 122.6 . .
C34 C42 H42A 122.6 . .
C42 C43 C39 115.0(6) . .
C42 C43 H43A 122.5 . .
C39 C43 H43A 122.5 . .
N4 C44 C45 124.1(6) . .
N4 C44 H44A 118.0 . .
C45 C44 H44A 118.0 . .
C48 C45 C44 116.4(6) . .
C48 C45 C49 122.5(6) . .
C44 C45 C49 121.1(6) . .
N4 C46 C47 121.9(6) . .
N4 C46 H46A 119.1 . .
C47 C46 H46A 119.1 . .
C48 C47 C46 119.3(6) . .
C48 C47 H47A 120.4 . .
C46 C47 H47A 120.4 . .
C47 C48 C45 120.2(7) . .
C47 C48 H48A 119.9 . .
C45 C48 H48A 119.9 . .
N3 C49 C45 111.8(5) . .
N3 C49 H49A 109.3 . .
C45 C49 H49A 109.3 . .
N3 C49 H49B 109.3 . .
C45 C49 H49B 109.3 . .
H49A C49 H49B 107.9 . .
O12 N10 O14 122.2(6) . .
O12 N10 O13 119.5(6) . .
O14 N10 O13 118.3(6) . .
Cl2 C1 Cl3 112.0(6) . .
Cl2 C1 Cl1 111.6(6) . .
Cl3 C1 Cl1 109.9(6) . .
Cl2 C1 H1A 107.7 . .
Cl3 C1 H1A 107.7 . .
Cl1 C1 H1A 107.7 . .
Cl5 C50 Cl4 103.3(9) . .
Cl5 C50 Cl6 104.2(9) . .
Cl4 C50 Cl6 109.2(10) . .
Cl5 C50 H50A 113.2 . .
Cl4 C50 H50A 113.1 . .
Cl6 C50 H50A 113.2 . .
Cl8 C51 Cl9 113.7(7) . .
Cl8 C51 Cl7 108.9(6) . .
Cl9 C51 Cl7 106.9(6) . .
Cl8 C51 H51A 109.1 . .
Cl9 C51 H51A 109.1 . .
Cl7 C51 H51A 109.1 . .
C1W O1W H1W 109.5 . .
O1W C1W H1W1 109.5 . .
O1W C1W H1W2 109.5 . .
H1W1 C1W H1W2 109.5 . .
O1W C1W H1W3 109.5 . .
H1W1 C1W H1W3 109.5 . .
H1W2 C1W H1W3 109.5 . .
C2W O2W H2W 109.5 . .
O2W C2W H2W1 109.5 . .
O2W C2W H2W2 109.5 . .
H2W1 C2W H2W2 109.5 . .
O2W C2W H2W3 109.5 . .
H2W1 C2W H2W3 109.5 . .
H2W2 C2W H2W3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N8 2.024(5) 2_675
Cu1 N5 2.034(5) .
Cu1 N1 2.039(5) .
Cu1 N4 2.041(5) 2_675
N1 C30 1.324(8) .
N1 C26 1.338(9) .
N2 C41 1.380(8) .
N2 C32 1.384(8) .
N2 C31 1.471(8) .
N3 C36 1.383(8) .
N3 C37 1.406(8) .
N3 C49 1.467(8) .
N4 C44 1.323(8) .
N4 C46 1.348(8) .
N4 Cu1 2.041(5) 2_675
N5 C6 1.337(8) .
N5 C2 1.353(8) .
N6 C8 1.383(8) .
N6 C17 1.410(8) .
N6 C7 1.443(8) .
N7 C13 1.391(8) .
N7 C12 1.392(8) .
N7 C20 1.454(8) .
N8 C24 1.342(9) .
N8 C25 1.347(8) .
N8 Cu1 2.024(5) 2_675
N9 O9 1.181(9) .
N9 O11 1.254(9) .
N9 O10 1.276(10) .
O1 C32 1.200(7) .
O2 C41 1.220(7) .
O3 C37 1.196(8) .
O4 C36 1.198(7) .
O5 C17 1.208(7) .
O6 C13 1.213(8) .
O7 C12 1.212(8) .
O8 C8 1.225(8) .
C2 C3 1.378(10) .
C2 H2A 0.9500 .
C3 C4 1.366(10) .
C3 H3A 0.9500 .
C4 C5 1.380(10) .
C4 H4A 0.9500 .
C5 C6 1.393(9) .
C5 C7 1.517(10) .
C6 H6A 0.9500 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.505(9) .
C9 C10 1.541(9) .
C9 C16 1.552(8) .
C9 H9A 1.0000 .
C10 C18 1.520(9) .
C10 C11 1.569(8) .
C10 H10A 1.0000 .
C11 C12 1.524(9) .
C11 C14 1.528(9) .
C11 H11A 1.0000 .
C13 C14 1.515(9) .
C14 C15 1.562(9) .
C14 H14A 1.0000 .
C15 C19 1.509(8) .
C15 C16 1.558(9) .
C15 H15A 1.0000 .
C16 C17 1.504(9) .
C16 H16A 1.0000 .
C18 C19 1.312(9) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.506(9) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.377(10) .
C21 C25 1.392(9) .
C22 C23 1.362(11) .
C22 H22A 0.9500 .
C23 C24 1.373(11) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
C26 C27 1.379(10) .
C26 H26A 0.9500 .
C27 C28 1.375(10) .
C27 H27A 0.9500 .
C28 C29 1.377(10) .
C28 H28A 0.9500 .
C29 C30 1.392(8) .
C29 C31 1.512(9) .
C30 H30A 0.9500 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.520(9) .
C33 C40 1.540(8) .
C33 C34 1.555(8) .
C33 H33A 1.0000 .
C34 C42 1.497(9) .
C34 C35 1.544(9) .
C34 H34A 1.0000 .
C35 C36 1.516(9) .
C35 C38 1.558(8) .
C35 H35A 1.0000 .
C37 C38 1.532(8) .
C38 C39 1.527(8) .
C38 H38A 1.0000 .
C39 C43 1.498(8) .
C39 C40 1.557(8) .
C39 H39A 1.0000 .
C40 C41 1.515(8) .
C40 H40A 1.0000 .
C42 C43 1.323(9) .
C42 H42A 0.9500 .
C43 H43A 0.9500 .
C44 C45 1.395(9) .
C44 H44A 0.9500 .
C45 C48 1.389(9) .
C45 C49 1.499(9) .
C46 C47 1.376(9) .
C46 H46A 0.9500 .
C47 C48 1.369(10) .
C47 H47A 0.9500 .
C48 H48A 0.9500 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
N10 O12 1.238(7) .
N10 O14 1.252(7) .
N10 O13 1.267(7) .
C1 Cl2 1.714(9) .
C1 Cl3 1.743(9) .
C1 Cl1 1.778(10) .
C1 H1A 1.0000 .
C50 Cl5 1.778(14) .
C50 Cl4 1.800(14) .
C50 Cl6 1.806(14) .
C50 H50A 1.0000 .
C51 Cl8 1.692(9) .
C51 Cl9 1.718(10) .
C51 Cl7 1.789(9) .
C51 H51A 1.0000 .
O1W C1W 1.283(10) .
O1W H1W 0.8400 .
C1W H1W1 0.9800 .
C1W H1W2 0.9800 .
C1W H1W3 0.9800 .
O2W C2W 1.421(18) .
O2W H2W 0.8400 .
C2W H2W1 0.9800 .
C2W H2W2 0.9800 .
C2W H2W3 0.9800 .
