#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:49:53 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179817 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011304.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_7011304
loop_
_publ_author_name
'Cheng He'
'Le-Yong Wang'
'Zhe-Ming Wang'
'Yuan Liu'
'Chun-Sheng Liao'
'Chun-Hua Yan'
_publ_section_title
;
 Self-assembly of tetrahedral M4L6 clusters from a new rigid ligand
;
_journal_issue                   2
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              134
_journal_page_last               135
_journal_paper_doi               10.1039/b110200a
_journal_year                    2002
_chemical_formula_sum            'C169.33 H163.33 Cl8 Cu4 N26 O37.33'
_chemical_formula_weight         3697.69
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   29.2162(5)
_cell_length_b                   29.2162(5)
_cell_length_c                   19.9678(4)
_cell_measurement_reflns_used    140987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.46
_cell_volume                     14760.7(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1115
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            132522
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.608
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5736
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2198
_refine_ls_number_reflns         34393
_refine_ls_number_restraints     421
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0844
_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)+(0.1488P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2365
_reflns_number_gt                22110
_reflns_number_total             34393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110200a.txt
_cod_data_source_block           Cu
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_original_sg_symbol_H-M      P3
_cod_database_code               7011304
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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 0.68742(4) 0.59381(4) 0.11719(5) 0.0460(2) Uani 1 1 d . . .
Cu2 Cu 0.6667 0.3333 0.64610(7) 0.0321(3) Uani 1 3 d S . .
N1 N 0.6224(3) 0.6005(3) 0.0824(3) 0.0585(19) Uani 1 1 d . . .
N2 N 0.6248(3) 0.5506(3) 0.1905(3) 0.0484(17) Uani 1 1 d . . .
N3 N 0.7079(2) 0.4060(2) 0.5939(3) 0.0369(14) Uani 1 1 d . . .
N4 N 0.7369(3) 0.3746(3) 0.7013(3) 0.0510(18) Uani 1 1 d . . .
N5 N 0.7395(3) 0.6324(3) 0.0314(5) 0.075(2) Uani 1 1 d . . .
N6 N 0.6686(3) 0.5318(3) 0.0491(3) 0.0517(17) Uani 1 1 d . . .
N7 N 0.7174(4) 0.6597(4) 0.1767(5) 0.074(2) Uani 1 1 d . . .
N8 N 0.7472(3) 0.5888(3) 0.1679(3) 0.061(2) Uani 1 1 d . . .
C1 C 0.6212(5) 0.6233(5) 0.0250(5) 0.076(3) Uani 1 1 d . . .
H1A H 0.6521 0.6403 -0.0002 0.091 Uiso 1 1 calc R . .
C2 C 0.5779(5) 0.6231(6) 0.0013(6) 0.106(5) Uani 1 1 d . . .
H2A H 0.5787 0.6394 -0.0391 0.127 Uiso 1 1 calc R . .
C3 C 0.5325(6) 0.5980(6) 0.0390(7) 0.103(4) Uani 1 1 d . . .
H3A H 0.5021 0.5977 0.0245 0.124 Uiso 1 1 calc R . .
C4 C 0.5316(4) 0.5731(5) 0.0987(5) 0.073(3) Uani 1 1 d . . .
H4A H 0.5010 0.5559 0.1244 0.088 Uiso 1 1 calc R . .
C5 C 0.5778(4) 0.5750(3) 0.1183(4) 0.053(2) Uani 1 1 d . . .
C6 C 0.5799(3) 0.5481(3) 0.1798(4) 0.050(2) Uani 1 1 d . . .
C7 C 0.5325(4) 0.5198(5) 0.2208(5) 0.075(3) Uani 1 1 d . . .
H7A H 0.5402 0.5047 0.2589 0.113 Uiso 1 1 calc R . .
H7B H 0.5049 0.4921 0.1948 0.113 Uiso 1 1 calc R . .
H7C H 0.5213 0.5438 0.2358 0.113 Uiso 1 1 calc R . .
C8 C 0.6303(4) 0.5255(3) 0.2516(4) 0.049(2) Uani 1 1 d . . .
C9 C 0.6212(4) 0.4736(3) 0.2502(4) 0.053(2) Uani 1 1 d . . .
H9A H 0.6090 0.4536 0.2113 0.063 Uiso 1 1 calc R . .
C10 C 0.6302(3) 0.4528(3) 0.3064(4) 0.0436(18) Uani 1 1 d . . .
H10A H 0.6254 0.4188 0.3048 0.052 Uiso 1 1 calc R . .
C11 C 0.6466(3) 0.4812(3) 0.3662(4) 0.0412(18) Uani 1 1 d . . .
C12 C 0.6539(3) 0.5317(3) 0.3665(4) 0.048(2) Uani 1 1 d . . .
H12A H 0.6640 0.5510 0.4061 0.058 Uiso 1 1 calc R . .
C13 C 0.6468(4) 0.5544(3) 0.3104(4) 0.054(2) Uani 1 1 d . . .
H13A H 0.6529 0.5889 0.3118 0.064 Uiso 1 1 calc R . .
C14 C 0.6582(3) 0.4581(3) 0.4249(4) 0.0403(18) Uani 1 1 d . . .
C15 C 0.6420(3) 0.4621(3) 0.4898(4) 0.048(2) Uani 1 1 d . . .
H15A H 0.6214 0.4778 0.4964 0.058 Uiso 1 1 calc R . .
C16 C 0.6563(3) 0.4427(3) 0.5437(4) 0.047(2) Uani 1 1 d . . .
H16A H 0.6430 0.4430 0.5859 0.057 Uiso 1 1 calc R . .
C17 C 0.6905(3) 0.4226(3) 0.5365(4) 0.0384(17) Uani 1 1 d . . .
C18 C 0.7049(3) 0.4156(3) 0.4732(4) 0.0412(18) Uani 1 1 d . . .
H18A H 0.7251 0.3994 0.4674 0.049 Uiso 1 1 calc R . .
C19 C 0.6886(3) 0.4332(3) 0.4175(4) 0.0452(19) Uani 1 1 d . . .
H19A H 0.6982 0.4283 0.3747 0.054 Uiso 1 1 calc R . .
C20 C 0.7549(3) 0.4402(3) 0.6173(4) 0.0396(18) Uani 1 1 d . . .
C21 C 0.7902(3) 0.4924(3) 0.5860(4) 0.0481(19) Uani 1 1 d . . .
H21A H 0.7733 0.4967 0.5473 0.072 Uiso 1 1 calc R . .
H21B H 0.8228 0.4943 0.5729 0.072 Uiso 1 1 calc R . .
H21C H 0.7975 0.5200 0.6177 0.072 Uiso 1 1 calc R . .
C22 C 0.7723(3) 0.4233(3) 0.6783(4) 0.0446(19) Uani 1 1 d . . .
C23 C 0.8201(3) 0.4549(3) 0.7082(4) 0.052(2) Uani 1 1 d . . .
H23A H 0.8434 0.4881 0.6906 0.062 Uiso 1 1 calc R . .
C24 C 0.8332(4) 0.4374(4) 0.7641(4) 0.063(3) Uani 1 1 d . . .
H24A H 0.8659 0.4582 0.7845 0.076 Uiso 1 1 calc R . .
C25 C 0.7989(4) 0.3900(4) 0.7898(5) 0.070(3) Uani 1 1 d . . .
H25A H 0.8066 0.3784 0.8294 0.084 Uiso 1 1 calc R . .
C26 C 0.7504(4) 0.3579(4) 0.7554(5) 0.064(3) Uani 1 1 d . . .
H26A H 0.7275 0.3241 0.7714 0.077 Uiso 1 1 calc R . .
C27 C 0.7794(5) 0.6818(5) 0.0287(9) 0.111(5) Uani 1 1 d . . .
H27A H 0.7845 0.7063 0.0619 0.133 Uiso 1 1 calc R . .
C28 C 0.8154(6) 0.6961(9) -0.0294(14) 0.162(10) Uani 1 1 d . . .
H28A H 0.8418 0.7310 -0.0358 0.194 Uiso 1 1 calc R . .
C29 C 0.8097(8) 0.6579(8) -0.0741(7) 0.126(6) Uani 1 1 d . . .
H29A H 0.8351 0.6651 -0.1068 0.151 Uiso 1 1 calc R . .
C30 C 0.7711(5) 0.6149(6) -0.0696(5) 0.088(4) Uani 1 1 d . . .
H30A H 0.7648 0.5908 -0.1037 0.106 Uiso 1 1 calc R . .
C31 C 0.7344(4) 0.5982(4) -0.0157(5) 0.070(3) Uani 1 1 d . . .
C32 C 0.6921(4) 0.5440(4) -0.0069(4) 0.057(2) Uani 1 1 d . . .
C33 C 0.6792(5) 0.5053(5) -0.0637(5) 0.091(4) Uani 1 1 d . . .
H33A H 0.6507 0.4713 -0.0505 0.137 Uiso 1 1 calc R . .
H33B H 0.7098 0.5025 -0.0742 0.137 Uiso 1 1 calc R . .
H33C H 0.6689 0.5175 -0.1024 0.137 Uiso 1 1 calc R . .
C34 C 0.6292(3) 0.4770(3) 0.0644(4) 0.0460(19) Uani 1 1 d . . .
C35 C 0.6470(4) 0.4433(4) 0.0823(4) 0.055(2) Uani 1 1 d . . .
H35A H 0.6829 0.4546 0.0821 0.066 Uiso 1 1 calc R . .
C36 C 0.6103(4) 0.3920(4) 0.1008(4) 0.052(2) Uani 1 1 d . . .
H36A H 0.6224 0.3696 0.1144 0.062 Uiso 1 1 calc R . .
C37 C 0.5580(4) 0.3735(3) 0.0997(4) 0.051(2) Uani 1 1 d . . .
C38 C 0.5405(4) 0.4079(4) 0.0790(4) 0.056(2) Uani 1 1 d . . .
H38A H 0.5045 0.3958 0.0764 0.067 Uiso 1 1 calc R . .
C39 C 0.5765(3) 0.4602(4) 0.0623(4) 0.050(2) Uani 1 1 d . . .
H39A H 0.5647 0.4833 0.0498 0.060 Uiso 1 1 calc R . .
C40 C 0.7062(5) 0.6988(5) 0.1757(7) 0.089(3) Uani 1 1 d . . .
H40A H 0.6834 0.6992 0.1434 0.107 Uiso 1 1 calc R . .
C41 C 0.7284(6) 0.7385(5) 0.2225(9) 0.103(5) Uani 1 1 d . . .
H41A H 0.7201 0.7653 0.2203 0.123 Uiso 1 1 calc R . .
C42 C 0.7602(6) 0.7409(5) 0.2699(8) 0.105(5) Uani 1 1 d . . .
H42A H 0.7740 0.7684 0.3009 0.126 Uiso 1 1 calc R . .
C43 C 0.7724(5) 0.7017(5) 0.2720(6) 0.087(4) Uani 1 1 d . . .
H43A H 0.7941 0.7012 0.3057 0.104 Uiso 1 1 calc R . .
C44 C 0.7523(4) 0.6624(4) 0.2239(5) 0.074(3) Uani 1 1 d . . .
C45 C 0.7673(4) 0.6205(4) 0.2186(4) 0.065(3) Uani 1 1 d . . .
C46 C 0.8048(5) 0.6201(6) 0.2676(6) 0.103(4) Uani 1 1 d . . .
H46A H 0.8109 0.5915 0.2576 0.154 Uiso 1 1 calc R . .
H46B H 0.7903 0.6156 0.3118 0.154 Uiso 1 1 calc R . .
H46C H 0.8375 0.6530 0.2652 0.154 Uiso 1 1 calc R . .
C47 C 0.7667(3) 0.5524(4) 0.1541(4) 0.053(2) Uani 1 1 d . . .
C48 C 0.8005(4) 0.5635(4) 0.1015(5) 0.065(3) Uani 1 1 d . . .
H48A H 0.8127 0.5950 0.0782 0.078 Uiso 1 1 calc R . .
C49 C 0.8164(4) 0.5288(4) 0.0830(5) 0.060(2) Uani 1 1 d . . .
H49A H 0.8394 0.5370 0.0470 0.072 Uiso 1 1 calc R . .
C50 C 0.7986(4) 0.4810(4) 0.1174(4) 0.057(2) Uani 1 1 d . . .
C51 C 0.7633(3) 0.4709(4) 0.1716(4) 0.057(2) Uani 1 1 d . . .
H51A H 0.7506 0.4395 0.1955 0.068 Uiso 1 1 calc R . .
C52 C 0.7476(3) 0.5050(4) 0.1893(4) 0.050(2) Uani 1 1 d . . .
H52A H 0.7243 0.4973 0.2248 0.060 Uiso 1 1 calc R . .
Cu3 Cu 0.40567(3) 0.94308(3) 0.53446(4) 0.0346(2) Uani 1 1 d . . .
Cu4 Cu 0.3333 0.6667 1.05937(7) 0.0471(4) Uani 1 3 d S . .
C53 C 0.3556(4) 0.9882(3) 0.4464(4) 0.051(2) Uani 1 1 d . . .
H53A H 0.3826 0.9933 0.4171 0.061 Uiso 1 1 calc R . .
C54 C 0.3244(4) 1.0084(4) 0.4299(5) 0.066(3) Uani 1 1 d . . .
H54A H 0.3311 1.0290 0.3916 0.079 Uiso 1 1 calc R . .
C55 C 0.2822(5) 0.9979(5) 0.4709(6) 0.083(3) Uani 1 1 d . . .
H55A H 0.2598 1.0109 0.4606 0.099 Uiso 1 1 calc R . .
C56 C 0.2737(4) 0.9670(4) 0.5288(5) 0.070(3) Uani 1 1 d . . .
H56A H 0.2450 0.9582 0.5567 0.084 Uiso 1 1 calc R . .
C57 C 0.3085(3) 0.9505(3) 0.5427(4) 0.051(2) Uani 1 1 d . . .
C58 C 0.3034(3) 0.9185(3) 0.6058(4) 0.0456(19) Uani 1 1 d . . .
C59 C 0.2553(4) 0.9007(5) 0.6482(6) 0.080(3) Uani 1 1 d . . .
H59A H 0.2565 0.8804 0.6853 0.120 Uiso 1 1 calc R . .
H59B H 0.2243 0.8793 0.6218 0.120 Uiso 1 1 calc R . .
H59C H 0.2542 0.9310 0.6647 0.120 Uiso 1 1 calc R . .
C60 C 0.3423(3) 0.8828(3) 0.6761(3) 0.0423(19) Uani 1 1 d . . .
C61 C 0.3699(3) 0.9132(3) 0.7312(4) 0.0460(19) Uani 1 1 d . . .
H61A H 0.3840 0.9496 0.7304 0.055 Uiso 1 1 calc R . .
C62 C 0.3764(4) 0.8888(3) 0.7873(4) 0.053(2) Uani 1 1 d . . .
H62A H 0.3950 0.9090 0.8242 0.064 Uiso 1 1 calc R . .
C63 C 0.3549(3) 0.8342(3) 0.7883(3) 0.0404(18) Uani 1 1 d . . .
C64 C 0.3270(3) 0.8045(3) 0.7327(4) 0.0424(18) Uani 1 1 d . . .
H64A H 0.3126 0.7680 0.7333 0.051 Uiso 1 1 calc R . .
C65 C 0.3203(3) 0.8285(3) 0.6768(4) 0.0409(18) Uani 1 1 d . . .
H65A H 0.3013 0.8083 0.6401 0.049 Uiso 1 1 calc R . .
C66 C 0.3647(3) 0.8079(3) 0.8471(4) 0.0459(19) Uani 1 1 d . . .
C67 C 0.3621(4) 0.8222(4) 0.9114(4) 0.060(2) Uani 1 1 d . . .
H67A H 0.3542 0.8488 0.9197 0.072 Uiso 1 1 calc R . .
C68 C 0.3714(4) 0.7967(4) 0.9653(4) 0.056(2) Uani 1 1 d . . .
H68A H 0.3680 0.8053 1.0092 0.068 Uiso 1 1 calc R . .
C69 C 0.3856(4) 0.7595(3) 0.9531(4) 0.052(2) Uani 1 1 d . . .
C70 C 0.3896(3) 0.7455(3) 0.8869(4) 0.0461(19) Uani 1 1 d . . .
H70A H 0.3996 0.7204 0.8782 0.055 Uiso 1 1 calc R . .
C71 C 0.3787(3) 0.7695(3) 0.8356(4) 0.0416(18) Uani 1 1 d . . .
H71A H 0.3806 0.7598 0.7918 0.050 Uiso 1 1 calc R . .
C72 C 0.4413(4) 0.7489(4) 1.0288(4) 0.059(2) Uani 1 1 d . . .
C73 C 0.4897(4) 0.7961(4) 1.0004(5) 0.070(3) Uani 1 1 d . . .
H73A H 0.4794 0.8108 0.9643 0.105 Uiso 1 1 calc R . .
H73B H 0.5137 0.7853 0.9840 0.105 Uiso 1 1 calc R . .
H73C H 0.5066 0.8223 1.0347 0.105 Uiso 1 1 calc R . .
C74 C 0.4479(4) 0.7213(4) 1.0848(4) 0.059(2) Uani 1 1 d . . .
C75 C 0.4973(5) 0.7311(5) 1.1070(6) 0.086(3) Uani 1 1 d . . .
H75A H 0.5283 0.7578 1.0881 0.103 Uiso 1 1 calc R . .
C76 C 0.4985(6) 0.6995(6) 1.1583(7) 0.110(5) Uani 1 1 d . . .
H76A H 0.5308 0.7057 1.1749 0.132 Uiso 1 1 calc R . .
C77 C 0.4529(6) 0.6597(5) 1.1844(6) 0.091(4) Uani 1 1 d . . .
H77A H 0.4539 0.6382 1.2181 0.109 Uiso 1 1 calc R . .
C78 C 0.4046(6) 0.6517(5) 1.1598(5) 0.093(4) Uani 1 1 d . . .
H78A H 0.3735 0.6250 1.1784 0.112 Uiso 1 1 calc R . .
C79 C 0.5036(3) 1.0192(4) 0.4380(5) 0.060(2) Uani 1 1 d . . .
H79A H 0.5077 1.0466 0.4657 0.072 Uiso 1 1 calc R . .
C80 C 0.5430(4) 1.0290(5) 0.3931(6) 0.078(3) Uani 1 1 d . . .
H80A H 0.5730 1.0623 0.3902 0.093 Uiso 1 1 calc R . .
C81 C 0.5371(5) 0.9877(6) 0.3519(6) 0.097(4) Uani 1 1 d . . .
H81A H 0.5630 0.9921 0.3213 0.117 Uiso 1 1 calc R . .
C82 C 0.4894(4) 0.9386(4) 0.3590(4) 0.062(2) Uani 1 1 d . . .
H82A H 0.4835 0.9103 0.3320 0.075 Uiso 1 1 calc R . .
C83 C 0.4520(3) 0.9324(3) 0.4048(4) 0.0415(18) Uani 1 1 d . . .
C84 C 0.4052(3) 0.8823(3) 0.4194(4) 0.048(2) Uani 1 1 d . . .
C85 C 0.3907(4) 0.8366(4) 0.3701(5) 0.066(3) Uani 1 1 d . . .
H85A H 0.3588 0.8060 0.3847 0.099 Uiso 1 1 calc R . .
H85B H 0.4188 0.8287 0.3685 0.099 Uiso 1 1 calc R . .
H85C H 0.3854 0.8467 0.3263 0.099 Uiso 1 1 calc R . .
C86 C 0.3324(3) 0.8283(3) 0.4896(4) 0.0374(17) Uani 1 1 d . . .
C87 C 0.3394(3) 0.7859(3) 0.5116(4) 0.0417(18) Uani 1 1 d . . .
H87A H 0.3731 0.7902 0.5142 0.050 Uiso 1 1 calc R . .
C88 C 0.2965(3) 0.7391(3) 0.5287(4) 0.0414(18) Uani 1 1 d . . .
H88A H 0.3012 0.7113 0.5423 0.050 Uiso 1 1 calc R . .
C89 C 0.2453(3) 0.7318(3) 0.5264(4) 0.0402(18) Uani 1 1 d . . .
C90 C 0.2387(3) 0.7742(3) 0.5036(4) 0.0452(19) Uani 1 1 d . . .
H90A H 0.2051 0.7703 0.5012 0.054 Uiso 1 1 calc R . .
C91 C 0.2827(3) 0.8215(3) 0.4848(4) 0.0370(17) Uani 1 1 d . . .
H91A H 0.2783 0.8490 0.4687 0.044 Uiso 1 1 calc R . .
C92 C 0.4343(3) 1.0516(3) 0.5915(4) 0.050(2) Uani 1 1 d . . .
H92A H 0.4139 1.0536 0.5572 0.060 Uiso 1 1 calc R . .
C93 C 0.4546(4) 1.0911(4) 0.6381(5) 0.062(2) Uani 1 1 d . . .
H93A H 0.4492 1.1198 0.6344 0.074 Uiso 1 1 calc R . .
C94 C 0.4834(4) 1.0875(4) 0.6910(5) 0.067(3) Uani 1 1 d . . .
H94A H 0.4954 1.1124 0.7253 0.080 Uiso 1 1 calc R . .
C95 C 0.4945(4) 1.0451(4) 0.6920(5) 0.063(2) Uani 1 1 d . . .
H95A H 0.5151 1.0424 0.7256 0.075 Uiso 1 1 calc R . .
C96 C 0.4731(3) 1.0080(3) 0.6405(4) 0.0469(19) Uani 1 1 d . . .
C97 C 0.4819(3) 0.9627(3) 0.6365(4) 0.0414(18) Uani 1 1 d . . .
C98 C 0.5197(4) 0.9590(3) 0.6867(4) 0.054(2) Uani 1 1 d . . .
H98A H 0.5213 0.9275 0.6783 0.080 Uiso 1 1 calc R . .
H98B H 0.5072 0.9580 0.7314 0.080 Uiso 1 1 calc R . .
H98C H 0.5543 0.9893 0.6818 0.080 Uiso 1 1 calc R . .
C99 C 0.4678(3) 0.8864(3) 0.5768(4) 0.0321(16) Uani 1 1 d . . .
C100 C 0.4976(3) 0.8892(3) 0.5219(4) 0.0370(17) Uani 1 1 d . . .
H10B H 0.5130 0.9194 0.4954 0.044 Uiso 1 1 calc R . .
C101 C 0.5044(3) 0.8476(3) 0.5066(4) 0.0364(16) Uani 1 1 d . . .
H10C H 0.5247 0.8501 0.4695 0.044 Uiso 1 1 calc R . .
C102 C 0.4816(3) 0.8010(3) 0.5450(4) 0.0368(17) Uani 1 1 d . . .
C103 C 0.4510(3) 0.7994(3) 0.5999(4) 0.0393(17) Uani 1 1 d . . .
H10D H 0.4350 0.7691 0.6263 0.047 Uiso 1 1 calc R . .
C104 C 0.4440(3) 0.8403(3) 0.6157(4) 0.0375(17) Uani 1 1 d . . .
H10E H 0.4234 0.8380 0.6525 0.045 Uiso 1 1 calc R . .
N9 N 0.3496(3) 0.9610(2) 0.5033(3) 0.0415(15) Uani 1 1 d . . .
N10 N 0.3404(2) 0.9100(2) 0.6168(3) 0.0383(14) Uani 1 1 d . . .
N11 N 0.3951(3) 0.7333(3) 1.0067(3) 0.0554(18) Uani 1 1 d . . .
N12 N 0.4016(3) 0.6806(3) 1.1110(3) 0.064(2) Uani 1 1 d . . .
N13 N 0.4596(3) 0.9722(3) 0.4440(4) 0.0502(17) Uani 1 1 d . . .
N14 N 0.3783(2) 0.8782(2) 0.4739(3) 0.0374(14) Uani 1 1 d . . .
N15 N 0.4421(3) 1.0103(3) 0.5925(3) 0.0453(16) Uani 1 1 d . . .
N16 N 0.4585(2) 0.9302(2) 0.5900(3) 0.0373(14) Uani 1 1 d . . .
Cu5 Cu -0.22278(4) 0.04637(4) 0.64993(5) 0.0454(2) Uani 1 1 d . . .
Cu6 Cu 0.0000 0.0000 1.16629(10) 0.0737(6) Uani 1 3 d S . .
N17 N -0.2028(3) 0.1244(3) 0.6136(4) 0.069(2) Uani 1 1 d . . .
N18 N -0.1660(3) 0.0996(3) 0.7247(4) 0.059(2) Uani 1 1 d . . .
N19 N -0.0734(4) -0.0479(4) 1.1165(5) 0.093(3) Uani 1 1 d . . .
N21 N -0.2704(3) 0.0058(3) 0.5679(4) 0.059(2) Uani 1 1 d . . .
N22 N -0.1678(3) 0.0469(3) 0.5828(4) 0.0476(17) Uani 1 1 d . . .
N23 N -0.2810(3) 0.0349(3) 0.7155(3) 0.0462(16) Uani 1 1 d . . .
N24 N -0.2432(3) -0.0295(3) 0.6984(3) 0.0501(17) Uani 1 1 d . . .
C105 C -0.2183(4) 0.1366(5) 0.5565(6) 0.080(3) Uani 1 1 d . . .
H10F H -0.2471 0.1098 0.5338 0.096 Uiso 1 1 calc R . .
C106 C -0.1949(5) 0.1846(4) 0.5307(7) 0.083(3) Uani 1 1 d . . .
H10G H -0.2076 0.1909 0.4911 0.100 Uiso 1 1 calc R . .
C107 C -0.1528(5) 0.2245(5) 0.5616(7) 0.099(4) Uani 1 1 d . . .
H10H H -0.1356 0.2582 0.5428 0.118 Uiso 1 1 calc R . .
C108 C -0.1350(5) 0.2146(4) 0.6228(6) 0.076(3) Uani 1 1 d . . .
H10I H -0.1066 0.2412 0.6461 0.091 Uiso 1 1 calc R . .
C109 C -0.1612(3) 0.1648(4) 0.6455(5) 0.062(3) Uani 1 1 d . . .
C110 C -0.1444(4) 0.1505(4) 0.7090(5) 0.067(3) Uani 1 1 d . . .
C111 C -0.1031(4) 0.1925(4) 0.7506(6) 0.080(3) Uani 1 1 d . . .
H11A H -0.0966 0.1770 0.7892 0.120 Uiso 1 1 calc R . .
H11B H -0.1147 0.2165 0.7648 0.120 Uiso 1 1 calc R . .
H11C H -0.0712 0.2114 0.7250 0.120 Uiso 1 1 calc R . .
C112 C -0.1537(3) 0.0817(4) 0.7827(5) 0.056(2) Uani 1 1 d . . .
C113 C -0.1077(4) 0.0789(4) 0.7868(5) 0.068(3) Uani 1 1 d . . .
H11D H -0.0842 0.0911 0.7511 0.082 Uiso 1 1 calc R . .
C114 C -0.0961(4) 0.0590(4) 0.8410(5) 0.070(3) Uani 1 1 d . . .
H11E H -0.0649 0.0578 0.8418 0.084 Uiso 1 1 calc R . .
C115 C -0.1303(3) 0.0402(4) 0.8958(5) 0.066(3) Uani 1 1 d . . .
C116 C -0.1766(4) 0.0439(4) 0.8917(5) 0.069(3) Uani 1 1 d . . .
H11F H -0.2001 0.0328 0.9275 0.083 Uiso 1 1 calc R . .
C117 C -0.1870(4) 0.0637(4) 0.8357(4) 0.061(2) Uani 1 1 d . . .
H11G H -0.2182 0.0648 0.8338 0.073 Uiso 1 1 calc R . .
C118 C -0.1179(4) 0.0158(4) 0.9534(5) 0.065(3) Uani 1 1 d . . .
C119 C -0.1265(5) 0.0245(5) 1.0190(6) 0.082(3) Uani 1 1 d . . .
H11H H -0.1417 0.0452 1.0280 0.099 Uiso 1 1 calc R . .
C120 C -0.1130(4) 0.0030(5) 1.0717(5) 0.074(3) Uani 1 1 d . . .
H12B H -0.1190 0.0098 1.1153 0.088 Uiso 1 1 calc R . .
C121 C -0.0915(4) -0.0272(5) 1.0616(6) 0.078(3) Uani 1 1 d . . .
C122 C -0.0816(5) -0.0371(5) 0.9948(7) 0.087(3) Uani 1 1 d . . .
H12C H -0.0657 -0.0573 0.9867 0.104 Uiso 1 1 calc R . .
C123 C -0.0960(4) -0.0161(4) 0.9424(6) 0.072(3) Uani 1 1 d . . .
H12D H -0.0908 -0.0235 0.8986 0.086 Uiso 1 1 calc R A .
C124 C -0.1005(6) -0.0936(5) 1.1446(11) 0.143(8) Uani 1 1 d . . .
C125 C -0.1523(7) -0.1300(8) 1.1141(16) 0.217(14) Uani 1 1 d . . .
H12E H -0.1586 -0.1127 1.0773 0.325 Uiso 1 1 calc R . .
H12F H -0.1797 -0.1398 1.1470 0.325 Uiso 1 1 calc R . .
H12G H -0.1524 -0.1610 1.0982 0.325 Uiso 1 1 calc R . .
C126 C -0.0786(8) -0.1058(6) 1.2011(8) 0.136(5) Uani 1 1 d DU A .
C127 C -0.0961(15) -0.1476(11) 1.2466(14) 0.145(7) Uani 0.50 1 d PDU A 1
H12I H -0.1318 -0.1754 1.2394 0.174 Uiso 0.50 1 d PR A 1
C128 C -0.0692(15) -0.1542(16) 1.3003(16) 0.143(8) Uani 0.50 1 d PDU A 1
H12J H -0.0832 -0.1854 1.3276 0.172 Uiso 0.50 1 d PR A 1
C129 C -0.0226(17) -0.1094(12) 1.3195(17) 0.150(8) Uani 0.50 1 d PDU A 1
H12H H 0.0040 -0.1151 1.3395 0.180 Uiso 0.50 1 d PR A 1
C130 C -0.0123(14) -0.0617(12) 1.2909(14) 0.133(7) Uani 0.50 1 d PDU A 1
H13B H 0.0077 -0.0302 1.3169 0.160 Uiso 0.50 1 d PR A 1
N20 N -0.0376(10) -0.0645(11) 1.2327(14) 0.136(8) Uani 0.50 1 d PDU A 1
C27' C -0.1117(14) -0.1609(8) 1.2043(17) 0.169(9) Uani 0.50 1 d PDU A 2
H27B H -0.1431 -0.1810 1.1810 0.203 Uiso 0.50 1 calc PR A 2
C28' C -0.0884(15) -0.1799(16) 1.2490(18) 0.171(9) Uani 0.50 1 d PDU A 2
H28B H -0.0947 -0.2155 1.2490 0.205 Uiso 0.50 1 d PR A 2
C29' C -0.0472(18) -0.1418(12) 1.2881(19) 0.148(8) Uani 0.50 1 d PDU A 2
H29B H -0.0404 -0.1518 1.3294 0.177 Uiso 0.50 1 calc PR A 2
C30' C -0.0158(14) -0.0893(12) 1.2678(14) 0.123(7) Uani 0.50 1 d PDU A 2
H30B H 0.0155 -0.0671 1.2932 0.148 Uiso 0.50 1 d PR A 2
N20' N -0.0278(9) -0.0687(11) 1.2142(12) 0.131(7) Uani 0.50 1 d PDU A 2
C131 C -0.3219(4) -0.0132(4) 0.5599(7) 0.081(3) Uani 1 1 d . . .
H13D H -0.3403 -0.0065 0.5928 0.097 Uiso 1 1 calc R . .
C132 C -0.3498(6) -0.0430(5) 0.5035(9) 0.102(4) Uani 1 1 d . . .
H13E H -0.3860 -0.0565 0.5003 0.122 Uiso 1 1 calc R . .
C133 C -0.3247(5) -0.0517(5) 0.4562(8) 0.097(4) Uani 1 1 d . . .
H13F H -0.3434 -0.0711 0.4189 0.116 Uiso 1 1 calc R . .
C134 C -0.2703(6) -0.0327(4) 0.4597(6) 0.092(4) Uani 1 1 d . . .
H13G H -0.2525 -0.0391 0.4256 0.110 Uiso 1 1 calc R . .
C135 C -0.2434(4) -0.0031(3) 0.5175(5) 0.058(2) Uani 1 1 d . . .
C136 C -0.1866(4) 0.0203(3) 0.5278(4) 0.050(2) Uani 1 1 d . . .
C137 C -0.1526(5) 0.0177(5) 0.4738(6) 0.082(3) Uani 1 1 d . . .
H13H H -0.1165 0.0351 0.4886 0.122 Uiso 1 1 calc R . .
H13I H -0.1554 0.0348 0.4343 0.122 Uiso 1 1 calc R . .
H13J H -0.1641 -0.0186 0.4638 0.122 Uiso 1 1 calc R . .
C138 C -0.1127(3) 0.0743(3) 0.5952(4) 0.051(2) Uani 1 1 d . . .
C139 C -0.0868(4) 0.0501(4) 0.6225(5) 0.057(2) Uani 1 1 d . . .
H13K H -0.1052 0.0138 0.6298 0.068 Uiso 1 1 calc R . .
C140 C -0.0341(3) 0.0792(3) 0.6390(5) 0.055(2) Uani 1 1 d . . .
H14A H -0.0178 0.0622 0.6585 0.066 Uiso 1 1 calc R . .
C141 C -0.0045(3) 0.1337(4) 0.6271(5) 0.053(2) Uani 1 1 d . . .
C142 C -0.0299(4) 0.1568(4) 0.5958(5) 0.059(2) Uani 1 1 d . . .
H14B H -0.0108 0.1923 0.5839 0.071 Uiso 1 1 calc R . .
C143 C -0.0836(3) 0.1279(3) 0.5817(5) 0.054(2) Uani 1 1 d . . .
H14C H -0.1003 0.1449 0.5630 0.065 Uiso 1 1 calc R . .
C144 C -0.2978(3) 0.0694(4) 0.7249(5) 0.062(2) Uani 1 1 d . . .
H14D H -0.2843 0.0994 0.6980 0.075 Uiso 1 1 calc R . .
C145 C -0.3341(4) 0.0620(5) 0.7728(6) 0.076(3) Uani 1 1 d . . .
H14E H -0.3450 0.0867 0.7779 0.091 Uiso 1 1 calc R . .
C146 C -0.3547(4) 0.0185(5) 0.8133(6) 0.081(3) Uani 1 1 d . . .
H14F H -0.3797 0.0133 0.8458 0.098 Uiso 1 1 calc R . .
C147 C -0.3381(4) -0.0171(4) 0.8054(6) 0.073(3) Uani 1 1 d . . .
H14G H -0.3515 -0.0469 0.8326 0.088 Uiso 1 1 calc R . .
C148 C -0.3010(3) -0.0089(3) 0.7564(5) 0.055(2) Uani 1 1 d . . .
C149 C -0.2787(4) -0.0430(3) 0.7434(4) 0.054(2) Uani 1 1 d . . .
C150 C -0.2973(5) -0.0911(4) 0.7929(6) 0.083(3) Uani 1 1 d . . .
H15B H -0.2810 -0.1114 0.7805 0.125 Uiso 1 1 calc R . .
H15C H -0.3350 -0.1130 0.7905 0.125 Uiso 1 1 calc R . .
H15D H -0.2872 -0.0781 0.8377 0.125 Uiso 1 1 calc R . .
C151 C -0.2182(3) -0.0599(3) 0.6836(4) 0.048(2) Uani 1 1 d . . .
C152 C -0.1798(4) -0.0571(3) 0.7238(5) 0.054(2) Uani 1 1 d . . .
H15E H -0.1714 -0.0377 0.7633 0.065 Uiso 1 1 calc R . .
C153 C -0.1523(4) -0.0832(3) 0.7064(5) 0.058(2) Uani 1 1 d . . .
H15F H -0.1261 -0.0815 0.7345 0.070 Uiso 1 1 calc R . .
C154 C -0.1642(3) -0.1117(3) 0.6472(4) 0.051(2) Uani 1 1 d . . .
C155 C -0.2055(4) -0.1156(3) 0.6075(5) 0.060(2) Uani 1 1 d . . .
H15G H -0.2151 -0.1356 0.5684 0.072 Uiso 1 1 calc R . .
C156 C -0.2324(3) -0.0893(3) 0.6273(5) 0.058(2) Uani 1 1 d . . .
H15H H -0.2601 -0.0921 0.6013 0.069 Uiso 1 1 calc R . .
Cl1 Cl 0.0000 0.0000 0.78298(16) 0.0425(7) Uani 1 3 d S . .
O11 O 0.0000 0.0000 0.7115(4) 0.048(2) Uani 1 3 d S . .
O12 O 0.0413(2) -0.0080(2) 0.8068(3) 0.0513(14) Uani 1 1 d . . .
Cl2 Cl 0.3333 0.6667 0.68471(15) 0.0427(7) Uani 1 3 d S . .
O21 O 0.3333 0.6667 0.6122(4) 0.049(2) Uani 1 3 d S . .
O22 O 0.3184(2) 0.61480(19) 0.7082(3) 0.0466(13) Uani 1 1 d . . .
Cl3 Cl 0.6667 0.3333 0.26392(15) 0.0382(7) Uani 1 3 d S . .
O31 O 0.7133(2) 0.3793(2) 0.2889(3) 0.0503(14) Uani 1 1 d . . .
O32 O 0.6667 0.3333 0.1925(4) 0.046(2) Uani 1 3 d S . .
Cl4 Cl 0.78884(9) 0.24855(9) 0.75345(10) 0.0548(5) Uani 1 1 d . . .
O41 O 0.7702(4) 0.1952(3) 0.7388(5) 0.111(3) Uani 1 1 d . . .
O42 O 0.7559(3) 0.2528(3) 0.8037(3) 0.0727(19) Uani 1 1 d . . .
O43 O 0.8422(3) 0.2731(3) 0.7756(3) 0.080(2) Uani 1 1 d . . .
O44 O 0.7873(3) 0.2767(3) 0.6956(3) 0.088(2) Uani 1 1 d . . .
Cl5 Cl -0.06759(9) 0.54355(9) 0.55840(11) 0.0579(6) Uani 1 1 d . . .
O51 O -0.0955(3) 0.4884(3) 0.5535(5) 0.097(3) Uani 1 1 d . . .
O52 O -0.0879(3) 0.5647(4) 0.5111(5) 0.103(3) Uani 1 1 d . . .
O53 O -0.0756(3) 0.5588(4) 0.6229(4) 0.110(3) Uani 1 1 d . . .
O54 O -0.0126(2) 0.5646(3) 0.5471(4) 0.076(2) Uani 1 1 d . . .
Cl6 Cl 0.58627(10) 0.67143(10) 0.28013(12) 0.0653(6) Uani 1 1 d . . .
O61 O 0.5773(4) 0.6860(4) 0.3444(5) 0.114(3) Uani 1 1 d . . .
O62 O 0.5339(4) 0.6330(4) 0.2538(4) 0.107(3) Uani 1 1 d . . .
O63 O 0.6101(3) 0.7162(4) 0.2391(5) 0.105(3) Uani 1 1 d . . .
O64 O 0.6175(3) 0.6467(3) 0.2851(4) 0.088(2) Uani 1 1 d . . .
Cl7 Cl -0.03609(12) 0.47214(14) 0.88132(13) 0.0871(8) Uani 1 1 d DU . .
O71 O -0.0452(4) 0.5074(4) 0.8414(5) 0.134(3) Uiso 1 1 d DU B .
O72 O -0.0217(7) 0.4944(7) 0.9464(5) 0.155(6) Uiso 0.67 1 d PDU B 1
O73 O -0.0857(5) 0.4231(5) 0.8826(10) 0.160(7) Uiso 0.67 1 d PDU B 1
O74 O 0.0029(6) 0.4651(7) 0.8485(8) 0.138(6) Uiso 0.67 1 d PDU B 1
O72' O -0.0486(13) 0.4689(13) 0.9492(6) 0.181(13) Uiso 0.33 1 d PDU B 2
O73' O -0.0723(9) 0.4219(5) 0.8491(12) 0.109(8) Uiso 0.33 1 d PDU B 2
O74' O 0.0177(5) 0.4873(12) 0.8702(15) 0.165(12) Uiso 0.33 1 d PDU B 2
Cl8 Cl 0.49324(14) 0.87098(15) 1.16868(16) 0.0940(9) Uani 1 1 d . . .
O81 O 0.5317(6) 0.8591(7) 1.1522(6) 0.180(6) Uani 1 1 d . . .
O82 O 0.5129(7) 0.9207(6) 1.1908(7) 0.186(6) Uani 1 1 d . . .
O83 O 0.4558(4) 0.8592(5) 1.1120(4) 0.126(3) Uani 1 1 d . . .
O84 O 0.4643(4) 0.8378(6) 1.2253(5) 0.164(5) Uani 1 1 d . . .
Cl9 Cl -0.0978(2) -0.2635(2) 1.1581(3) 0.1147(18) Uani 0.67 1 d PDU C 1
O92 O -0.1261(7) -0.3180(4) 1.1397(9) 0.164(6) Uiso 0.67 1 d PDU C 1
O93 O -0.0967(7) -0.2619(7) 1.2296(5) 0.165(7) Uiso 0.67 1 d PDU C 1
O94 O -0.1247(5) -0.2391(6) 1.1297(7) 0.124(5) Uiso 0.67 1 d PDU C 1
O91 O -0.0439(3) -0.2400(4) 1.1390(5) 0.150(4) Uiso 1 1 d DU . .
Cl9' Cl -0.0890(5) -0.2877(4) 1.1167(6) 0.133(4) Uani 0.33 1 d PDU C 2
O93' O -0.0874(11) -0.2891(11) 1.0452(7) 0.153(11) Uiso 0.33 1 d PDU C 2
O94' O -0.0892(11) -0.3324(7) 1.1444(13) 0.137(10) Uiso 0.33 1 d PDU C 2
O92' O -0.1369(7) -0.2874(11) 1.1336(13) 0.125(8) Uiso 0.33 1 d PDU C 2
Cl10 Cl 0.0279(3) 0.1553(2) 0.4010(3) 0.0900(17) Uani 0.50 1 d PDU D 1
O101 O -0.0101(6) 0.1677(7) 0.4236(8) 0.117(6) Uiso 0.50 1 d PDU D 1
O102 O 0.0099(10) 0.1009(5) 0.4083(12) 0.189(10) Uiso 0.50 1 d PDU D 1
O103 O 0.0759(6) 0.1846(9) 0.4382(11) 0.192(10) Uiso 0.50 1 d PDU D 1
O104 O 0.0397(8) 0.1707(8) 0.3317(6) 0.137(6) Uiso 0.50 1 d PDU D 1
Cl11 Cl 0.1068(5) 0.1950(5) 0.2950(7) 0.110(4) Uani 0.25 1 d PDU E 2
O105 O 0.1578(7) 0.2280(10) 0.3232(13) 0.102(9) Uiso 0.25 1 d PDU E 2
O106 O 0.1144(11) 0.1777(11) 0.2311(9) 0.098(9) Uiso 0.25 1 d PDU E 2
O107 O 0.0762(11) 0.2199(12) 0.2894(16) 0.129(11) Uiso 0.25 1 d PDU E 2
O108 O 0.0795(11) 0.1497(9) 0.3375(13) 0.117(10) Uiso 0.25 1 d PDU E 2
O1 O -0.0922(5) 0.5693(5) 0.2926(7) 0.147(4) Uiso 1 1 d U . .
C157 C -0.0296(13) 0.6340(13) 0.2359(15) 0.234(12) Uiso 1 1 d U . .
H15I H -0.0105 0.6478 0.1949 0.351 Uiso 1 1 calc R . .
H15J H -0.0058 0.6362 0.2704 0.351 Uiso 1 1 calc R . .
H15K H -0.0459 0.6542 0.2488 0.351 Uiso 1 1 calc R . .
C158 C -0.0687(10) 0.5812(11) 0.2266(13) 0.192(8) Uiso 1 1 d U . .
H15L H -0.0536 0.5592 0.2153 0.230 Uiso 1 1 calc R . .
H15O H -0.0939 0.5775 0.1924 0.230 Uiso 1 1 calc R . .
C159 C -0.1333(8) 0.5158(8) 0.2912(10) 0.154(6) Uiso 1 1 d U . .
H15M H -0.1177 0.4934 0.2860 0.185 Uiso 1 1 calc R . .
H15N H -0.1554 0.5104 0.2524 0.185 Uiso 1 1 calc R . .
C160 C -0.1676(9) 0.4986(9) 0.3529(11) 0.174(8) Uiso 1 1 d U . .
H16B H -0.1939 0.4620 0.3490 0.261 Uiso 1 1 calc R . .
H16C H -0.1845 0.5194 0.3573 0.261 Uiso 1 1 calc R . .
H16D H -0.1461 0.5036 0.3916 0.261 Uiso 1 1 calc R . .
C161 C -0.0243(7) 0.3270(7) 0.7697(10) 0.130(5) Uiso 1 1 d . . .
C162 C -0.0322(8) 0.3329(8) 0.8286(10) 0.153(6) Uiso 1 1 d . . .
H16G H -0.0061 0.3277 0.8510 0.184 Uiso 1 1 d R . .
H16E H -0.0654 0.3070 0.8474 0.184 Uiso 1 1 d R . .
H16F H -0.0239 0.3681 0.8401 0.184 Uiso 1 1 d R . .
N25 N -0.0156(7) 0.3206(7) 0.7110(10) 0.167(6) Uiso 1 1 d . . .
C163 C 0.1272(8) 0.3127(8) 0.3816(9) 0.149(6) Uiso 1 1 d . . .
H16U H 0.1097 0.2768 0.3660 0.179 Uiso 1 1 d R . .
H16S H 0.1598 0.3355 0.3589 0.179 Uiso 1 1 d R . .
H16T H 0.1064 0.3296 0.3776 0.179 Uiso 1 1 d R . .
C164 C 0.1444(5) 0.3205(5) 0.4460(7) 0.091(3) Uiso 1 1 d . . .
N26 N 0.1555(5) 0.3250(5) 0.4991(6) 0.105(3) Uiso 1 1 d . . .
O2 O 0.2993(6) 0.4396(6) 0.7445(8) 0.083(4) Uiso 0.50 1 d P F 1
C165 C 0.3602(10) 0.4855(10) 0.8393(13) 0.095(7) Uiso 0.50 1 d P F 1
H16H H 0.3680 0.5137 0.8701 0.142 Uiso 0.50 1 calc PR F 1
H16I H 0.3910 0.4942 0.8130 0.142 Uiso 0.50 1 calc PR F 1
H16J H 0.3497 0.4534 0.8636 0.142 Uiso 0.50 1 calc PR F 1
C166 C 0.3151(9) 0.4779(10) 0.7929(12) 0.084(6) Uiso 0.50 1 d P F 1
H16K H 0.2847 0.4698 0.8205 0.101 Uiso 0.50 1 calc PR F 1
H16P H 0.3258 0.5113 0.7709 0.101 Uiso 0.50 1 calc PR F 1
O2' O 0.2321(11) 0.4173(11) 0.7640(14) 0.158(8) Uiso 0.50 1 d P F 2
C65' C 0.2332(12) 0.4400(12) 0.8351(15) 0.112(9) Uiso 0.50 1 d P F 2
H65B H 0.2428 0.4768 0.8309 0.134 Uiso 0.50 1 calc PR F 2
H65C H 0.2602 0.4385 0.8618 0.134 Uiso 0.50 1 calc PR F 2
C66' C 0.1786(12) 0.4091(13) 0.8728(16) 0.125(10) Uiso 0.50 1 d P F 2
H66A H 0.1816 0.4246 0.9161 0.187 Uiso 0.50 1 calc PR F 2
H66B H 0.1692 0.3728 0.8779 0.187 Uiso 0.50 1 calc PR F 2
H66C H 0.1519 0.4112 0.8473 0.187 Uiso 0.50 1 calc PR F 2
C167 C 0.2681(7) 0.4384(7) 0.7098(9) 0.128(5) Uiso 1 1 d . . .
H16R H 0.3007 0.4446 0.7296 0.154 Uiso 0.50 1 d PR F 2
H16Q H 0.2360 0.4226 0.7355 0.154 Uiso 0.50 1 d PR F 1
H16L H 0.2752 0.4729 0.6963 0.154 Uiso 1 1 d R . .
C168 C 0.2585(7) 0.4016(7) 0.6540(9) 0.137(6) Uiso 1 1 d . F .
H16M H 0.2851 0.4192 0.6203 0.205 Uiso 1 1 calc R . .
H16N H 0.2242 0.3904 0.6352 0.205 Uiso 1 1 calc R . .
H16O H 0.2599 0.3714 0.6703 0.205 Uiso 1 1 calc R . .
Cl12 Cl -0.1314(5) 0.1461(4) 0.4130(4) 0.068(3) Uani 0.25 1 d PDU G 1
O121 O -0.0797(6) 0.1531(10) 0.4209(13) 0.083(8) Uiso 0.25 1 d PDU G 1
O122 O -0.1552(10) 0.1151(9) 0.3549(9) 0.088(8) Uiso 0.25 1 d PDU G 1
O123 O -0.1627(9) 0.1171(9) 0.4693(9) 0.091(8) Uiso 0.25 1 d PDU G 1
O124 O -0.1281(11) 0.1962(7) 0.4106(14) 0.105(9) Uiso 0.25 1 d PDU G 1
O1W O -0.0813(6) 0.6306(6) 0.4009(8) 0.124(5) Uiso 0.67 1 d P . .
H1WA H -0.0840 0.6120 0.3636 0.149 Uiso 0.67 1 d PR . .
H1WB H -0.1163 0.6160 0.4081 0.149 Uiso 0.67 1 d PR . .
O2W O 0.1446(13) 0.7196(13) 0.3513(17) 0.131(10) Uiso 0.33 1 d P . .
H2WA H 0.1477 0.7318 0.3092 0.157 Uiso 0.33 1 d PR . .
H2WB H 0.1738 0.7191 0.3381 0.157 Uiso 0.33 1 d PR . .
C169 C 0.3016(13) 0.6795(14) 0.3495(14) 0.138(9) Uiso 0.67 1 d P . .
H16V H 0.3348 0.7039 0.3294 0.165 Uiso 0.67 1 d PR . .
H16W H 0.3068 0.6821 0.3971 0.165 Uiso 0.67 1 d PR . .
O3 O 0.2883(12) 0.6372(14) 0.3391(14) 0.104(8) Uiso 0.33 1 d P . .
C170 C 0.2623(11) 0.6974(11) 0.3357(14) 0.138(9) Uiso 0.67 1 d P . .
H17A H 0.2762 0.7328 0.3519 0.207 Uiso 0.67 1 d PR . .
H17B H 0.2574 0.6967 0.2881 0.207 Uiso 0.67 1 d PR . .
H17C H 0.2290 0.6746 0.3569 0.207 Uiso 0.67 1 d PR . .
O3W O -0.1952(6) 0.0837(5) 0.3725(7) 0.071(4) Uiso 0.50 1 d P H 2
O4W O -0.0986(7) 0.1672(6) 0.4194(8) 0.077(5) Uiso 0.50 1 d P I 2
O7W O 0.7082(11) 0.3464(11) -0.0655(13) 0.165(9) Uiso 0.50 1 d P J 2
O6W O 0.2279(12) 0.3257(12) 0.2895(15) 0.176(10) Uiso 0.50 1 d P K 2
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'
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'
O O 0.0106 0.0060 '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
N7 Cu1 N8 78.8(3) . . ?
N7 Cu1 N6 170.9(3) . . ?
N8 Cu1 N6 96.9(3) . . ?
N7 Cu1 N1 94.9(3) . . ?
N8 Cu1 N1 170.1(3) . . ?
N6 Cu1 N1 90.4(3) . . ?
N7 Cu1 N2 89.8(3) . . ?
N8 Cu1 N2 97.0(3) . . ?
N6 Cu1 N2 98.7(3) . . ?
N1 Cu1 N2 75.2(3) . . ?
N7 Cu1 N5 96.2(3) . . ?
N8 Cu1 N5 91.5(3) . . ?
N6 Cu1 N5 75.8(3) . . ?
N1 Cu1 N5 96.9(3) . . ?
N2 Cu1 N5 170.4(3) . . ?
N4 Cu2 N4 95.0(2) . 3_665 ?
N4 Cu2 N4 95.0(2) . 2_655 ?
N4 Cu2 N4 95.0(2) 3_665 2_655 ?
N4 Cu2 N3 90.4(2) . 3_665 ?
N4 Cu2 N3 77.3(2) 3_665 3_665 ?
N4 Cu2 N3 170.9(2) 2_655 3_665 ?
N4 Cu2 N3 170.9(2) . 2_655 ?
N4 Cu2 N3 90.4(2) 3_665 2_655 ?
N4 Cu2 N3 77.3(2) 2_655 2_655 ?
N3 Cu2 N3 97.9(2) 3_665 2_655 ?
N4 Cu2 N3 77.3(2) . . ?
N4 Cu2 N3 170.9(2) 3_665 . ?
N4 Cu2 N3 90.4(2) 2_655 . ?
N3 Cu2 N3 97.9(2) 3_665 . ?
N3 Cu2 N3 97.9(2) 2_655 . ?
C1 N1 C5 118.4(8) . . ?
C1 N1 Cu1 125.1(7) . . ?
C5 N1 Cu1 116.1(6) . . ?
C6 N2 C8 117.9(7) . . ?
C6 N2 Cu1 117.0(5) . . ?
C8 N2 Cu1 125.1(5) . . ?
C20 N3 C17 116.1(6) . . ?
C20 N3 Cu2 116.2(5) . . ?
C17 N3 Cu2 127.7(5) . . ?
C26 N4 C22 116.9(8) . . ?
C26 N4 Cu2 127.1(7) . . ?
C22 N4 Cu2 116.1(5) . . ?
C27 N5 C31 119.9(11) . . ?
C27 N5 Cu1 126.6(9) . . ?
C31 N5 Cu1 112.2(7) . . ?
C32 N6 C34 120.8(7) . . ?
C32 N6 Cu1 117.1(6) . . ?
C34 N6 Cu1 122.1(5) . . ?
C40 N7 C44 117.2(10) . . ?
C40 N7 Cu1 128.5(9) . . ?
C44 N7 Cu1 114.3(7) . . ?
C45 N8 C47 117.8(8) . . ?
C45 N8 Cu1 115.0(7) . . ?
C47 N8 Cu1 127.1(5) . . ?
N1 C1 C2 123.9(10) . . ?
C1 C2 C3 117.6(10) . . ?
C2 C3 C4 120.6(10) . . ?
C5 C4 C3 117.4(10) . . ?
N1 C5 C4 122.0(8) . . ?
N1 C5 C6 117.0(8) . . ?
C4 C5 C6 121.0(8) . . ?
N2 C6 C7 125.9(8) . . ?
N2 C6 C5 114.7(8) . . ?
C7 C6 C5 119.3(8) . . ?
C13 C8 C9 119.7(7) . . ?
C13 C8 N2 119.4(7) . . ?
C9 C8 N2 120.9(7) . . ?
C10 C9 C8 119.5(7) . . ?
C9 C10 C11 121.5(7) . . ?
C12 C11 C10 117.7(7) . . ?
C12 C11 C14 122.6(7) . . ?
C10 C11 C14 119.6(7) . . ?
C13 C12 C11 122.3(7) . . ?
C12 C13 C8 119.3(7) . . ?
C15 C14 C19 117.8(7) . . ?
C15 C14 C11 122.0(7) . . ?
C19 C14 C11 120.2(7) . . ?
C16 C15 C14 120.2(7) . . ?
C15 C16 C17 121.4(7) . . ?
C18 C17 C16 119.5(7) . . ?
C18 C17 N3 119.8(7) . . ?
C16 C17 N3 120.5(6) . . ?
C17 C18 C19 119.2(7) . . ?
C18 C19 C14 121.5(7) . . ?
N3 C20 C21 123.8(7) . . ?
N3 C20 C22 115.9(7) . . ?
C21 C20 C22 120.2(7) . . ?
N4 C22 C23 123.1(7) . . ?
N4 C22 C20 114.5(7) . . ?
C23 C22 C20 122.3(7) . . ?
C24 C23 C22 119.3(8) . . ?
C25 C24 C23 119.8(9) . . ?
C24 C25 C26 118.6(8) . . ?
N4 C26 C25 122.2(9) . . ?
N5 C27 C28 116.8(15) . . ?
C29 C28 C27 120.1(15) . . ?
C30 C29 C28 118.1(17) . . ?
C29 C30 C31 124.6(14) . . ?
N5 C31 C30 119.7(11) . . ?
N5 C31 C32 116.8(9) . . ?
C30 C31 C32 123.4(11) . . ?
N6 C32 C31 117.4(8) . . ?
N6 C32 C33 123.7(9) . . ?
C31 C32 C33 118.9(9) . . ?
C39 C34 C35 121.0(8) . . ?
C39 C34 N6 121.2(7) . . ?
C35 C34 N6 117.8(8) . . ?
C34 C35 C36 118.7(8) . . ?
C37 C36 C35 122.7(8) . . ?
C36 C37 C38 117.8(8) . . ?
C36 C37 C50 122.0(8) . 2_655 ?
C38 C37 C50 120.2(8) . 2_655 ?
C39 C38 C37 120.9(8) . . ?
C34 C39 C38 118.9(8) . . ?
N7 C40 C41 119.8(14) . . ?
C42 C41 C40 124.3(14) . . ?
C41 C42 C43 117.1(12) . . ?
C42 C43 C44 119.7(13) . . ?
N7 C44 C43 121.6(12) . . ?
N7 C44 C45 115.0(9) . . ?
C43 C44 C45 123.4(12) . . ?
N8 C45 C46 125.7(10) . . ?
N8 C45 C44 115.2(9) . . ?
C46 C45 C44 118.9(9) . . ?
C48 C47 C52 120.4(8) . . ?
C48 C47 N8 118.1(8) . . ?
C52 C47 N8 121.3(8) . . ?
C49 C48 C47 120.6(9) . . ?
C48 C49 C50 120.9(9) . . ?
C49 C50 C51 116.7(9) . . ?
C49 C50 C37 123.0(8) . 3_665 ?
C51 C50 C37 120.3(8) . 3_665 ?
C52 C51 C50 122.0(8) . . ?
C51 C52 C47 119.5(8) . . ?
N14 Cu3 N9 93.8(2) . . ?
N14 Cu3 N15 173.2(3) . . ?
N9 Cu3 N15 91.5(2) . . ?
N14 Cu3 N16 97.4(2) . . ?
N9 Cu3 N16 165.3(2) . . ?
N15 Cu3 N16 78.3(2) . . ?
N14 Cu3 N13 75.6(2) . . ?
N9 Cu3 N13 99.0(2) . . ?
N15 Cu3 N13 99.2(3) . . ?
N16 Cu3 N13 93.0(2) . . ?
N14 Cu3 N10 100.0(2) . . ?
N9 Cu3 N10 74.2(2) . . ?
N15 Cu3 N10 85.7(2) . . ?
N16 Cu3 N10 94.4(2) . . ?
N13 Cu3 N10 171.8(2) . . ?
N12 Cu4 N12 97.9(3) 2_665 3_565 ?
N12 Cu4 N12 97.9(3) 2_665 . ?
N12 Cu4 N12 97.9(3) 3_565 . ?
N12 Cu4 N11 77.2(3) 2_665 2_665 ?
N12 Cu4 N11 87.1(3) 3_565 2_665 ?
N12 Cu4 N11 173.5(3) . 2_665 ?
N12 Cu4 N11 87.1(3) 2_665 . ?
N12 Cu4 N11 173.5(3) 3_565 . ?
N12 Cu4 N11 77.2(3) . . ?
N11 Cu4 N11 98.2(2) 2_665 . ?
N12 Cu4 N11 173.5(3) 2_665 3_565 ?
N12 Cu4 N11 77.2(3) 3_565 3_565 ?
N12 Cu4 N11 87.1(3) . 3_565 ?
N11 Cu4 N11 98.2(2) 2_665 3_565 ?
N11 Cu4 N11 98.2(2) . 3_565 ?
N9 C53 C54 123.1(9) . . ?
C53 C54 C55 118.7(9) . . ?
C54 C55 C56 118.7(9) . . ?
C57 C56 C55 118.2(9) . . ?
N9 C57 C56 123.2(8) . . ?
N9 C57 C58 115.2(7) . . ?
C56 C57 C58 121.6(8) . . ?
N10 C58 C59 126.3(8) . . ?
N10 C58 C57 115.9(7) . . ?
C59 C58 C57 117.8(7) . . ?
C65 C60 C61 120.9(7) . . ?
C65 C60 N10 121.0(7) . . ?
C61 C60 N10 118.0(7) . . ?
C60 C61 C62 119.7(7) . . ?
C61 C62 C63 119.9(7) . . ?
C62 C63 C64 119.4(7) . . ?
C62 C63 C66 120.2(7) . . ?
C64 C63 C66 120.2(7) . . ?
C65 C64 C63 120.9(7) . . ?
C64 C65 C60 119.1(7) . . ?
C67 C66 C71 119.0(7) . . ?
C67 C66 C63 121.5(7) . . ?
C71 C66 C63 119.4(6) . . ?
C66 C67 C68 120.1(8) . . ?
C69 C68 C67 119.9(7) . . ?
C68 C69 C70 120.2(7) . . ?
C68 C69 N11 120.9(7) . . ?
C70 C69 N11 118.9(7) . . ?
C71 C70 C69 118.7(8) . . ?
C70 C71 C66 122.0(7) . . ?
N11 C72 C74 118.8(9) . . ?
N11 C72 C73 122.7(8) . . ?
C74 C72 C73 118.5(9) . . ?
N12 C74 C75 121.7(9) . . ?
N12 C74 C72 115.2(9) . . ?
C75 C74 C72 122.8(10) . . ?
C76 C75 C74 117.5(11) . . ?
C77 C76 C75 120.9(11) . . ?
C76 C77 C78 118.8(10) . . ?
N12 C78 C77 122.4(13) . . ?
N13 C79 C80 123.3(10) . . ?
C79 C80 C81 118.4(10) . . ?
C80 C81 C82 116.6(10) . . ?
C83 C82 C81 121.1(10) . . ?
N13 C83 C82 120.5(8) . . ?
N13 C83 C84 115.4(7) . . ?
C82 C83 C84 123.9(8) . . ?
N14 C84 C83 118.7(7) . . ?
N14 C84 C85 123.9(8) . . ?
C83 C84 C85 117.4(8) . . ?
C91 C86 C87 120.0(7) . . ?
C91 C86 N14 121.1(6) . . ?
C87 C86 N14 118.8(6) . . ?
C88 C87 C86 119.5(7) . . ?
C87 C88 C89 121.5(7) . . ?
C88 C89 C90 118.6(7) . . ?
C88 C89 C102 120.8(7) . 2_665 ?
C90 C89 C102 120.5(7) . 2_665 ?
C91 C90 C89 119.5(7) . . ?
C86 C91 C90 120.8(7) . . ?
N15 C92 C93 123.9(8) . . ?
C92 C93 C94 118.5(8) . . ?
C93 C94 C95 119.1(9) . . ?
C96 C95 C94 117.0(9) . . ?
N15 C96 C95 122.7(8) . . ?
N15 C96 C97 115.5(7) . . ?
C95 C96 C97 121.8(8) . . ?
N16 C97 C96 116.4(7) . . ?
N16 C97 C98 124.7(7) . . ?
C96 C97 C98 118.8(7) . . ?
C100 C99 C104 119.5(6) . . ?
C100 C99 N16 118.8(6) . . ?
C104 C99 N16 121.5(6) . . ?
C101 C100 C99 119.8(7) . . ?
C100 C101 C102 122.2(7) . . ?
C103 C102 C101 116.3(6) . . ?
C103 C102 C89 121.3(6) . 3_565 ?
C101 C102 C89 122.2(7) . 3_565 ?
C104 C103 C102 122.1(7) . . ?
C103 C104 C99 120.1(7) . . ?
C57 N9 C53 117.9(7) . . ?
C57 N9 Cu3 120.3(5) . . ?
C53 N9 Cu3 121.5(6) . . ?
C58 N10 C60 122.0(7) . . ?
C58 N10 Cu3 113.9(5) . . ?
C60 N10 Cu3 124.1(5) . . ?
C72 N11 C69 121.9(8) . . ?
C72 N11 Cu4 114.5(6) . . ?
C69 N11 Cu4 123.5(6) . . ?
C78 N12 C74 118.6(10) . . ?
C78 N12 Cu4 126.8(9) . . ?
C74 N12 Cu4 114.1(6) . . ?
C83 N13 C79 120.1(8) . . ?
C83 N13 Cu3 111.2(5) . . ?
C79 N13 Cu3 126.0(7) . . ?
C84 N14 C86 119.2(6) . . ?
C84 N14 Cu3 117.8(5) . . ?
C86 N14 Cu3 122.9(5) . . ?
C92 N15 C96 118.6(7) . . ?
C92 N15 Cu3 127.9(5) . . ?
C96 N15 Cu3 113.2(5) . . ?
C97 N16 C99 121.8(6) . . ?
C97 N16 Cu3 115.4(5) . . ?
C99 N16 Cu3 122.8(5) . . ?
N23 Cu5 N22 172.1(3) . . ?
N23 Cu5 N21 98.4(3) . . ?
N22 Cu5 N21 78.1(3) . . ?
N23 Cu5 N17 98.7(3) . . ?
N22 Cu5 N17 88.6(3) . . ?
N21 Cu5 N17 94.9(3) . . ?
N23 Cu5 N18 87.3(2) . . ?
N22 Cu5 N18 97.1(3) . . ?
N21 Cu5 N18 170.7(3) . . ?
N17 Cu5 N18 76.9(3) . . ?
N23 Cu5 N24 76.6(3) . . ?
N22 Cu5 N24 96.3(3) . . ?
N21 Cu5 N24 90.3(3) . . ?
N17 Cu5 N24 173.5(3) . . ?
N18 Cu5 N24 98.1(3) . . ?
N20' Cu6 N20' 98.9(10) . 3 ?
N20' Cu6 N20' 98.9(10) . 2 ?
N20' Cu6 N20' 98.9(10) 3 2 ?
N20' Cu6 N20 14.1(14) . . ?
N20' Cu6 N20 84.9(13) 3 . ?
N20' Cu6 N20 98.7(11) 2 . ?
N20' Cu6 N20 98.7(12) . 3 ?
N20' Cu6 N20 14.1(14) 3 3 ?
N20' Cu6 N20 84.9(13) 2 3 ?
N20 Cu6 N20 84.7(10) . 3 ?
N20' Cu6 N20 84.9(13) . 2 ?
N20' Cu6 N20 98.7(12) 3 2 ?
N20' Cu6 N20 14.1(15) 2 2 ?
N20 Cu6 N20 84.7(10) . 2 ?
N20 Cu6 N20 84.7(10) 3 2 ?
N20' Cu6 N19 78.1(7) . . ?
N20' Cu6 N19 83.1(9) 3 . ?
N20' Cu6 N19 176.6(9) 2 . ?
N20 Cu6 N19 78.6(7) . . ?
N20 Cu6 N19 96.9(10) 3 . ?
N20 Cu6 N19 163.0(10) 2 . ?
N20' Cu6 N19 176.6(9) . 3 ?
N20' Cu6 N19 78.1(7) 3 3 ?
N20' Cu6 N19 83.1(9) 2 3 ?
N20 Cu6 N19 163.0(10) . 3 ?
N20 Cu6 N19 78.6(7) 3 3 ?
N20 Cu6 N19 96.9(10) 2 3 ?
N19 Cu6 N19 100.0(3) . 3 ?
N20' Cu6 N19 83.1(9) . 2 ?
N20' Cu6 N19 176.6(9) 3 2 ?
N20' Cu6 N19 78.1(7) 2 2 ?
N20 Cu6 N19 96.9(10) . 2 ?
N20 Cu6 N19 163.0(10) 3 2 ?
N20 Cu6 N19 78.6(7) 2 2 ?
N19 Cu6 N19 100.0(3) . 2 ?
N19 Cu6 N19 100.0(3) 3 2 ?
C105 N17 C109 116.3(10) . . ?
C105 N17 Cu5 127.8(7) . . ?
C109 N17 Cu5 114.2(7) . . ?
C110 N18 C112 123.5(8) . . ?
C110 N18 Cu5 113.5(7) . . ?
C112 N18 Cu5 123.1(6) . . ?
C124 N19 C121 126.0(14) . . ?
C124 N19 Cu6 111.8(13) . . ?
C121 N19 Cu6 121.8(7) . . ?
C131 N21 C135 118.0(10) . . ?
C131 N21 Cu5 128.7(8) . . ?
C135 N21 Cu5 113.3(6) . . ?
C136 N22 C138 120.6(7) . . ?
C136 N22 Cu5 116.3(5) . . ?
C138 N22 Cu5 123.1(6) . . ?
C144 N23 C148 118.1(8) . . ?
C144 N23 Cu5 123.9(6) . . ?
C148 N23 Cu5 117.8(6) . . ?
C149 N24 C151 122.5(7) . . ?
C149 N24 Cu5 112.9(6) . . ?
C151 N24 Cu5 124.5(6) . . ?
C106 C105 N17 123.4(11) . . ?
C105 C106 C107 120.3(13) . . ?
C106 C107 C108 119.1(13) . . ?
C109 C108 C107 116.6(11) . . ?
C108 C109 N17 124.3(11) . . ?
C108 C109 C110 120.1(9) . . ?
N17 C109 C110 115.6(9) . . ?
N18 C110 C111 122.0(11) . . ?
N18 C110 C109 118.4(8) . . ?
C111 C110 C109 119.5(10) . . ?
C117 C112 C113 117.3(10) . . ?
C117 C112 N18 121.8(8) . . ?
C113 C112 N18 120.7(9) . . ?
C114 C113 C112 122.1(10) . . ?
C113 C114 C115 121.0(9) . . ?
C114 C115 C116 116.5(10) . . ?
C114 C115 C118 119.8(9) . . ?
C116 C115 C118 123.6(9) . . ?
C117 C116 C115 120.5(9) . . ?
C112 C117 C116 122.5(10) . . ?
C119 C118 C123 117.3(11) . . ?
C119 C118 C115 122.4(9) . . ?
C123 C118 C115 120.2(9) . . ?
C120 C119 C118 121.4(10) . . ?
C121 C120 C119 121.6(10) . . ?
C120 C121 C122 119.2(12) . . ?
C120 C121 N19 123.1(10) . . ?
C122 C121 N19 117.5(11) . . ?
C123 C122 C121 118.7(10) . . ?
C122 C123 C118 121.6(10) . . ?
N19 C124 C126 118.8(16) . . ?
N19 C124 C125 116(2) . . ?
C126 C124 C125 124.9(15) . . ?
N20' C126 N20 22(2) . . ?
N20' C126 C127 110(2) . . ?
N20 C126 C127 104(3) . . ?
N20' C126 C27' 139(2) . . ?
N20 C126 C27' 142(2) . . ?
C127 C126 C27' 39.4(18) . . ?
N20' C126 C124 113.6(15) . . ?
N20 C126 C124 116.9(19) . . ?
C127 C126 C124 136(2) . . ?
C27' C126 C124 100.6(19) . . ?
C128 C127 C126 129(3) . . ?
C129 C128 C127 116(3) . . ?
C128 C129 C130 117(3) . . ?
N20 C130 C129 117(3) . . ?
C126 N20 C130 132(3) . . ?
C126 N20 Cu6 109.6(18) . . ?
C130 N20 Cu6 117.4(18) . . ?
C28' C27' C126 107(3) . . ?
C27' C28' C29' 116(4) . . ?
C30' C29' C28' 123(3) . . ?
N20' C30' C29' 123(3) . . ?
C126 N20' C30' 103(3) . . ?
C126 N20' Cu6 116.4(17) . . ?
C30' N20' Cu6 139(2) . . ?
N21 C131 C132 122.5(12) . . ?
C133 C132 C131 119.8(12) . . ?
C132 C133 C134 121.8(13) . . ?
C133 C134 C135 117.0(13) . . ?
N21 C135 C134 120.8(10) . . ?
N21 C135 C136 115.7(8) . . ?
C134 C135 C136 123.5(10) . . ?
N22 C136 C135 116.2(7) . . ?
N22 C136 C137 123.1(8) . . ?
C135 C136 C137 120.3(8) . . ?
C139 C138 C143 118.3(8) . . ?
C139 C138 N22 122.7(8) . . ?
C143 C138 N22 119.1(7) . . ?
C140 C139 C138 120.6(8) . . ?
C139 C140 C141 121.8(8) . . ?
C142 C141 C140 117.0(8) . . ?
C142 C141 C154 122.7(8) . 3 ?
C140 C141 C154 120.3(8) . 3 ?
C141 C142 C143 121.0(8) . . ?
C138 C143 C142 121.0(8) . . ?
N23 C144 C145 121.9(10) . . ?
C144 C145 C146 120.7(10) . . ?
C147 C146 C145 118.8(10) . . ?
C146 C147 C148 119.7(10) . . ?
N23 C148 C147 120.7(9) . . ?
N23 C148 C149 113.7(8) . . ?
C147 C148 C149 125.6(8) . . ?
N24 C149 C148 118.9(7) . . ?
N24 C149 C150 125.6(8) . . ?
C148 C149 C150 115.1(8) . . ?
C156 C151 C152 121.1(8) . . ?
C156 C151 N24 118.4(7) . . ?
C152 C151 N24 120.4(7) . . ?
C151 C152 C153 120.4(8) . . ?
C154 C153 C152 119.9(8) . . ?
C153 C154 C155 118.8(8) . . ?
C153 C154 C141 120.1(7) . 2 ?
C155 C154 C141 121.2(8) . 2 ?
C154 C155 C156 119.5(8) . . ?
C151 C156 C155 120.3(8) . . ?
O12 Cl1 O12 109.4(3) 2 . ?
O12 Cl1 O12 109.4(3) 2 3 ?
O12 Cl1 O12 109.4(3) . 3 ?
O12 Cl1 O11 109.5(3) 2 . ?
O12 Cl1 O11 109.5(3) . . ?
O12 Cl1 O11 109.5(3) 3 . ?
O22 Cl2 O22 109.8(2) 3_565 2_665 ?
O22 Cl2 O22 109.8(2) 3_565 . ?
O22 Cl2 O22 109.8(2) 2_665 . ?
O22 Cl2 O21 109.2(2) 3_565 . ?
O22 Cl2 O21 109.2(2) 2_665 . ?
O22 Cl2 O21 109.2(2) . . ?
O32 Cl3 O31 110.2(2) . 3_665 ?
O32 Cl3 O31 110.2(2) . . ?
O31 Cl3 O31 108.7(3) 3_665 . ?
O32 Cl3 O31 110.2(2) . 2_655 ?
O31 Cl3 O31 108.7(3) 3_665 2_655 ?
O31 Cl3 O31 108.7(3) . 2_655 ?
O41 Cl4 O43 110.1(6) . . ?
O41 Cl4 O44 111.3(6) . . ?
O43 Cl4 O44 107.7(4) . . ?
O41 Cl4 O42 109.7(5) . . ?
O43 Cl4 O42 110.6(4) . . ?
O44 Cl4 O42 107.3(5) . . ?
O51 Cl5 O52 109.1(6) . . ?
O51 Cl5 O53 109.4(6) . . ?
O52 Cl5 O53 107.3(6) . . ?
O51 Cl5 O54 111.6(5) . . ?
O52 Cl5 O54 109.7(5) . . ?
O53 Cl5 O54 109.7(5) . . ?
O63 Cl6 O61 109.3(6) . . ?
O63 Cl6 O64 111.7(5) . . ?
O61 Cl6 O64 110.6(5) . . ?
O63 Cl6 O62 110.3(5) . . ?
O61 Cl6 O62 105.9(6) . . ?
O64 Cl6 O62 108.9(5) . . ?
O72' Cl7 O74 130.1(15) . . ?
O72' Cl7 O72 31.7(14) . . ?
O74 Cl7 O72 114.4(9) . . ?
O72' Cl7 O74' 112.6(13) . . ?
O74 Cl7 O74' 29.3(14) . . ?
O72 Cl7 O74' 88.3(15) . . ?
O72' Cl7 O71 117.0(12) . . ?
O74 Cl7 O71 107.4(8) . . ?
O72 Cl7 O71 107.5(8) . . ?
O74' Cl7 O71 105.2(11) . . ?
O72' Cl7 O73 79.5(14) . . ?
O74 Cl7 O73 110.3(9) . . ?
O72 Cl7 O73 111.1(10) . . ?
O74' Cl7 O73 136.0(14) . . ?
O71 Cl7 O73 105.6(8) . . ?
O72' Cl7 O73' 109.1(12) . . ?
O74 Cl7 O73' 83.2(12) . . ?
O72 Cl7 O73' 139.7(12) . . ?
O74' Cl7 O73' 112.2(13) . . ?
O71 Cl7 O73' 100.1(9) . . ?
O73 Cl7 O73' 31.3(11) . . ?
O82 Cl8 O81 113.0(10) . . ?
O82 Cl8 O84 104.9(10) . . ?
O81 Cl8 O84 107.1(9) . . ?
O82 Cl8 O83 111.6(8) . . ?
O81 Cl8 O83 111.1(6) . . ?
O84 Cl8 O83 108.7(7) . . ?
O91 Cl9 O94 114.0(8) . . ?
O91 Cl9 O92 110.9(9) . . ?
O94 Cl9 O92 107.5(9) . . ?
O91 Cl9 O93 104.6(8) . . ?
O94 Cl9 O93 113.0(9) . . ?
O92 Cl9 O93 106.6(10) . . ?
Cl9 O91 Cl9' 49.6(6) . . ?
O94' Cl9' O93' 110.3(13) . . ?
O94' Cl9' O91 110.7(11) . . ?
O93' Cl9' O91 108.2(11) . . ?
O94' Cl9' O92' 111.0(12) . . ?
O93' Cl9' O92' 106.2(12) . . ?
O91 Cl9' O92' 110.3(12) . . ?
O101 Cl10 O102 111.1(11) . . ?
O101 Cl10 O103 110.1(11) . . ?
O102 Cl10 O103 108.8(11) . . ?
O101 Cl10 O104 108.8(10) . . ?
O102 Cl10 O104 110.4(11) . . ?
O103 Cl10 O104 107.6(11) . . ?
O107 Cl11 O105 113.6(13) . . ?
O107 Cl11 O106 111.2(13) . . ?
O105 Cl11 O106 107.3(12) . . ?
O107 Cl11 O108 108.7(13) . . ?
O105 Cl11 O108 107.5(12) . . ?
O106 Cl11 O108 108.3(12) . . ?
C159 O1 C158 106.7(16) . . ?
C157 C158 O1 100(2) . . ?
O1 C159 C160 114.0(18) . . ?
C162 C161 N25 179(2) . . ?
N26 C164 C163 176.2(18) . . ?
C167 O2 C166 113.3(19) . . ?
O2 C166 C165 117(2) . . ?
C167 O2' C65' 131(2) . . ?
O2' C65' C66' 113(2) . . ?
O2 C167 O2' 87.5(18) . . ?
O2 C167 C168 110.1(18) . . ?
O2' C167 C168 115.5(19) . . ?
O124 Cl12 O122 112.9(12) . . ?
O124 Cl12 O121 109.6(12) . . ?
O122 Cl12 O121 109.2(12) . . ?
O124 Cl12 O123 109.3(12) . . ?
O122 Cl12 O123 107.4(12) . . ?
O121 Cl12 O123 108.4(11) . . ?
O3 C169 O3 117(4) . 3_565 ?
O3 C169 C170 117(4) . . ?
O3 C169 C170 117(4) 3_565 . ?
O3 C169 C169 92(2) . 3_565 ?
O3 C169 C169 29(2) 3_565 3_565 ?
C170 C169 C169 147(3) . 3_565 ?
O3 C169 C169 33(2) . 2_665 ?
O3 C169 C169 88(2) 3_565 2_665 ?
C170 C169 C169 150(3) . 2_665 ?
C169 C169 C169 60.000(2) 3_565 2_665 ?
C169 O3 C169 117(4) . 2_665 ?
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 N7 2.050(10) . ?
Cu1 N8 2.088(8) . ?
Cu1 N6 2.106(7) . ?
Cu1 N1 2.121(8) . ?
Cu1 N2 2.185(7) . ?
Cu1 N5 2.194(9) . ?
Cu2 N4 2.099(8) . ?
Cu2 N4 2.099(8) 3_665 ?
Cu2 N4 2.099(8) 2_655 ?
Cu2 N3 2.119(6) 3_665 ?
Cu2 N3 2.119(6) 2_655 ?
Cu2 N3 2.119(6) . ?
N1 C1 1.334(11) . ?
N1 C5 1.341(11) . ?
N2 C6 1.296(10) . ?
N2 C8 1.472(10) . ?
N3 C20 1.313(9) . ?
N3 C17 1.434(9) . ?
N4 C26 1.324(11) . ?
N4 C22 1.354(11) . ?
N5 C27 1.327(15) . ?
N5 C31 1.326(13) . ?
N6 C32 1.268(11) . ?
N6 C34 1.462(11) . ?
N7 C40 1.337(14) . ?
N7 C44 1.360(14) . ?
N8 C45 1.298(11) . ?
N8 C47 1.461(12) . ?
C1 C2 1.348(15) . ?
C2 C3 1.376(18) . ?
C3 C4 1.388(15) . ?
C4 C5 1.380(12) . ?
C5 C6 1.476(12) . ?
C6 C7 1.459(13) . ?
C8 C13 1.385(11) . ?
C8 C9 1.401(12) . ?
C9 C10 1.364(11) . ?
C10 C11 1.395(10) . ?
C11 C12 1.381(11) . ?
C11 C14 1.475(10) . ?
C12 C13 1.369(11) . ?
C14 C15 1.406(11) . ?
C14 C19 1.409(11) . ?
C15 C16 1.376(11) . ?
C16 C17 1.397(11) . ?
C17 C18 1.379(11) . ?
C18 C19 1.404(11) . ?
C20 C21 1.487(11) . ?
C20 C22 1.496(11) . ?
C22 C23 1.369(12) . ?
C23 C24 1.361(12) . ?
C24 C25 1.340(14) . ?
C25 C26 1.426(14) . ?
C27 C28 1.48(3) . ?
C28 C29 1.37(3) . ?
C29 C30 1.201(18) . ?
C30 C31 1.422(15) . ?
C31 C32 1.451(14) . ?
C32 C33 1.509(14) . ?
C34 C39 1.363(12) . ?
C34 C35 1.371(12) . ?
C35 C36 1.387(13) . ?
C36 C37 1.342(12) . ?
C37 C38 1.399(12) . ?
C37 C50 1.494(13) 2_655 ?
C38 C39 1.395(13) . ?
C40 C41 1.373(18) . ?
C41 C42 1.30(2) . ?
C42 C43 1.36(2) . ?
C43 C44 1.382(15) . ?
C44 C45 1.497(16) . ?
C45 C46 1.471(16) . ?
C47 C48 1.365(13) . ?
C47 C52 1.394(12) . ?
C48 C49 1.359(13) . ?
C49 C50 1.403(12) . ?
C50 C51 1.421(12) . ?
C50 C37 1.494(13) 3_665 ?
C51 C52 1.336(13) . ?
Cu3 N14 2.046(6) . ?
Cu3 N9 2.048(7) . ?
Cu3 N15 2.060(7) . ?
Cu3 N16 2.082(6) . ?
Cu3 N13 2.264(7) . ?
Cu3 N10 2.329(6) . ?
Cu4 N12 2.096(8) 2_665 ?
Cu4 N12 2.096(8) 3_565 ?
Cu4 N12 2.096(8) . ?
Cu4 N11 2.154(8) 2_665 ?
Cu4 N11 2.154(8) . ?
Cu4 N11 2.154(8) 3_565 ?
C53 N9 1.347(10) . ?
C53 C54 1.355(12) . ?
C54 C55 1.381(15) . ?
C55 C56 1.410(15) . ?
C56 C57 1.355(12) . ?
C57 N9 1.336(10) . ?
C57 C58 1.531(11) . ?
C58 N10 1.244(10) . ?
C58 C59 1.494(12) . ?
C60 C65 1.384(11) . ?
C60 C61 1.388(11) . ?
C60 N10 1.442(10) . ?
C61 C62 1.391(11) . ?
C62 C63 1.393(11) . ?
C63 C64 1.393(11) . ?
C63 C66 1.508(11) . ?
C64 C65 1.384(10) . ?
C66 C67 1.365(11) . ?
C66 C71 1.390(11) . ?
C67 C68 1.412(12) . ?
C68 C69 1.364(12) . ?
C69 C70 1.406(11) . ?
C69 N11 1.421(10) . ?
C70 C71 1.366(11) . ?
C72 N11 1.269(12) . ?
C72 C74 1.448(12) . ?
C72 C73 1.506(14) . ?
C74 N12 1.381(12) . ?
C74 C75 1.395(14) . ?
C75 C76 1.390(16) . ?
C76 C77 1.360(18) . ?
C77 C78 1.400(18) . ?
C78 N12 1.321(12) . ?
C79 N13 1.339(11) . ?
C79 C80 1.371(14) . ?
C80 C81 1.398(18) . ?
C81 C82 1.422(16) . ?
C82 C83 1.367(12) . ?
C83 N13 1.323(10) . ?
C83 C84 1.447(11) . ?
C84 N14 1.310(10) . ?
C84 C85 1.538(12) . ?
C86 C91 1.368(10) . ?
C86 C87 1.421(11) . ?
C86 N14 1.437(10) . ?
C87 C88 1.359(11) . ?
C88 C89 1.401(10) . ?
C89 C90 1.421(11) . ?
C89 C102 1.476(10) 2_665 ?
C90 C91 1.389(11) . ?
C92 N15 1.334(10) . ?
C92 C93 1.366(12) . ?
C93 C94 1.386(13) . ?
C94 C95 1.428(13) . ?
C95 C96 1.395(12) . ?
C96 N15 1.343(10) . ?
C96 C97 1.474(11) . ?
C97 N16 1.258(9) . ?
C97 C98 1.534(11) . ?
C99 C100 1.376(10) . ?
C99 C104 1.401(10) . ?
C99 N16 1.458(9) . ?
C100 C101 1.361(10) . ?
C101 C102 1.408(10) . ?
C102 C103 1.400(11) . ?
C102 C89 1.476(10) 3_565 ?
C103 C104 1.348(10) . ?
Cu5 N23 2.036(7) . ?
Cu5 N22 2.087(7) . ?
Cu5 N21 2.092(8) . ?
Cu5 N17 2.176(10) . ?
Cu5 N18 2.196(7) . ?
Cu5 N24 2.209(7) . ?
Cu6 N20' 1.99(3) . ?
Cu6 N20' 1.99(3) 3 ?
Cu6 N20' 1.99(3) 2 ?
Cu6 N20 2.11(3) . ?
Cu6 N20 2.11(3) 3 ?
Cu6 N20 2.11(3) 2 ?
Cu6 N19 2.132(12) . ?
Cu6 N19 2.132(12) 3 ?
Cu6 N19 2.132(12) 2 ?
N17 C105 1.340(14) . ?
N17 C109 1.357(12) . ?
N18 C110 1.332(13) . ?
N18 C112 1.389(12) . ?
N19 C124 1.291(16) . ?
N19 C121 1.472(16) . ?
N21 C131 1.328(12) . ?
N21 C135 1.381(12) . ?
N22 C136 1.300(11) . ?
N22 C138 1.415(11) . ?
N23 C144 1.339(11) . ?
N23 C148 1.377(11) . ?
N24 C149 1.276(11) . ?
N24 C151 1.435(11) . ?
C105 C106 1.319(16) . ?
C106 C107 1.350(17) . ?
C107 C108 1.414(18) . ?
C108 C109 1.338(14) . ?
C109 C110 1.492(15) . ?
C110 C111 1.473(13) . ?
C112 C117 1.353(13) . ?
C112 C113 1.387(13) . ?
C113 C114 1.349(14) . ?
C114 C115 1.396(14) . ?
C115 C116 1.412(14) . ?
C115 C118 1.488(15) . ?
C116 C117 1.360(14) . ?
C118 C119 1.382(14) . ?
C118 C123 1.387(14) . ?
C119 C120 1.379(16) . ?
C120 C121 1.327(15) . ?
C121 C122 1.425(16) . ?
C122 C123 1.382(16) . ?
C124 C126 1.43(3) . ?
C124 C125 1.48(3) . ?
C126 N20' 1.355(10) . ?
C126 N20 1.357(10) . ?
C126 C127 1.398(10) . ?
C126 C27' 1.406(10) . ?
C127 C128 1.398(10) . ?
C128 C129 1.389(10) . ?
C129 C130 1.391(10) . ?
C130 N20 1.358(10) . ?
C27' C28' 1.395(10) . ?
C28' C29' 1.399(10) . ?
C29' C30' 1.397(10) . ?
C30' N20' 1.356(10) . ?
C131 C132 1.407(18) . ?
C132 C133 1.295(19) . ?
C133 C134 1.400(18) . ?
C134 C135 1.420(15) . ?
C135 C136 1.458(13) . ?
C136 C137 1.493(13) . ?
C138 C139 1.377(12) . ?
C138 C143 1.386(12) . ?
C139 C140 1.376(13) . ?
C140 C141 1.400(12) . ?
C141 C142 1.380(12) . ?
C141 C154 1.499(12) 3 ?
C142 C143 1.389(12) . ?
C144 C145 1.363(14) . ?
C145 C146 1.366(15) . ?
C146 C147 1.361(15) . ?
C147 C148 1.388(14) . ?
C148 C149 1.461(13) . ?
C149 C150 1.574(13) . ?
C151 C156 1.349(12) . ?
C151 C152 1.349(12) . ?
C152 C153 1.400(13) . ?
C153 C154 1.385(12) . ?
C154 C155 1.398(12) . ?
C154 C141 1.499(12) 2 ?
C155 C156 1.404(13) . ?
Cl1 O12 1.422(5) 2 ?
Cl1 O12 1.422(5) . ?
Cl1 O12 1.422(5) 3 ?
Cl1 O11 1.427(9) . ?
Cl2 O22 1.430(5) 3_565 ?
Cl2 O22 1.430(5) 2_665 ?
Cl2 O22 1.430(5) . ?
Cl2 O21 1.448(9) . ?
Cl3 O32 1.427(9) . ?
Cl3 O31 1.442(5) 3_665 ?
Cl3 O31 1.442(5) . ?
Cl3 O31 1.442(5) 2_655 ?
Cl4 O41 1.402(7) . ?
Cl4 O43 1.423(7) . ?
Cl4 O44 1.432(7) . ?
Cl4 O42 1.437(6) . ?
Cl5 O51 1.400(7) . ?
Cl5 O52 1.411(8) . ?
Cl5 O53 1.421(7) . ?
Cl5 O54 1.422(6) . ?
Cl6 O63 1.397(8) . ?
Cl6 O61 1.417(9) . ?
Cl6 O64 1.422(7) . ?
Cl6 O62 1.469(9) . ?
Cl7 O72' 1.395(9) . ?
Cl7 O74 1.416(8) . ?
Cl7 O72 1.419(8) . ?
Cl7 O74' 1.419(9) . ?
Cl7 O71 1.428(7) . ?
Cl7 O73 1.440(8) . ?
Cl7 O73' 1.462(9) . ?
Cl8 O82 1.342(12) . ?
Cl8 O81 1.372(9) . ?
Cl8 O84 1.453(11) . ?
Cl8 O83 1.490(10) . ?
Cl9 O91 1.420(8) . ?
Cl9 O94 1.419(8) . ?
Cl9 O92 1.427(8) . ?
Cl9 O93 1.429(8) . ?
O91 Cl9' 1.430(9) . ?
Cl9' O94' 1.418(9) . ?
Cl9' O93' 1.430(9) . ?
Cl9' O92' 1.441(9) . ?
Cl10 O101 1.406(8) . ?
Cl10 O102 1.410(9) . ?
Cl10 O103 1.430(9) . ?
Cl10 O104 1.443(9) . ?
Cl11 O107 1.411(9) . ?
Cl11 O105 1.424(9) . ?
Cl11 O106 1.430(9) . ?
Cl11 O108 1.434(9) . ?
O1 C159 1.42(2) . ?
O1 C158 1.44(3) . ?
C157 C158 1.40(3) . ?
C159 C160 1.51(3) . ?
C161 C162 1.23(2) . ?
C161 N25 1.23(2) . ?
C163 C164 1.36(2) . ?
C164 N26 1.096(14) . ?
O2 C167 1.13(2) . ?
O2 C166 1.37(3) . ?
C165 C166 1.53(3) . ?
O2' C167 1.42(3) . ?
O2' C65' 1.56(4) . ?
C65' C66' 1.58(4) . ?
C167 C168 1.47(2) . ?
Cl12 O124 1.420(9) . ?
Cl12 O122 1.421(9) . ?
Cl12 O121 1.426(9) . ?
Cl12 O123 1.429(9) . ?
C169 O3 1.11(3) . ?
C169 O3 1.24(3) 3_565 ?
C169 C170 1.50(3) . ?
C169 C169 2.01(5) 3_565 ?
C169 C169 2.01(5) 2_665 ?
O3 C169 1.24(3) 2_665 ?
