#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:30:11 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179922 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/17/7021766.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_7021766
loop_
_publ_author_name
'Hong, Woosik'
'Lee, Haeri'
'Noh, Tae Hwan'
'Jung, Ok-Sang'
_publ_section_title
;
 Direct anion effects on coordination polymerizations: construction and
 physicochemical properties of 1D, 2D, and 3D copper(ii) coordination
 polymers containing 1,3,5-tris(isonicotinoyloxyethyl)cyanurate.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11092
_journal_page_last               11099
_journal_paper_doi               10.1039/c3dt51124c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C59 H64 Cl4 Cu2 N16 O33'
_chemical_formula_weight         1794.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.1590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.32990(10)
_cell_length_b                   22.7467(3)
_cell_length_c                   26.7771(3)
_cell_measurement_reflns_used    8098
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.12
_cell_measurement_theta_min      2.46
_cell_volume                     7368.04(14)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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       'phi and omega 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  0.0729
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            116416
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.7183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.793
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         14477
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0921
_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)+(0.1096P)²+31.7767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2625
_reflns_number_gt                9476
_reflns_number_total             14477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51124c.txt
_cod_data_source_block           NO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7021766
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.03171(6) -0.14536(3) 1.29368(3) 0.0353(2) Uani 1 1 d . . .
Cu2 Cu -0.15005(7) 0.16611(4) 1.42162(4) 0.0568(3) Uani 1 1 d . . .
Cl1 Cl -0.7141(6) -0.0693(3) 0.9034(2) 0.221(3) Uani 1 1 d . . .
Cl2 Cl -0.6254(6) -0.0379(3) 1.0080(2) 0.233(3) Uani 1 1 d . . .
Cl3A Cl -0.3985(6) 0.1287(3) 0.8525(3) 0.125(2) Uani 0.50 1 d P A 1
Cl4A Cl -0.4676(12) 0.0130(4) 0.8555(4) 0.195(5) Uani 0.50 1 d P A 1
Cl3B Cl -0.2311(8) 0.0587(3) 0.8725(3) 0.094(3) Uani 0.35 1 d P A 2
Cl3C Cl -0.1785(14) 0.0418(11) 0.8434(14) 0.137(11) Uani 0.15 1 d P A 3
Cl4B Cl -0.4403(8) 0.1050(4) 0.8194(3) 0.152(4) Uani 0.50 1 d P A 3
O1 O -0.2947(4) 0.1235(2) 1.2215(2) 0.0662(15) Uani 1 1 d . . .
O2 O -0.1292(4) 0.13545(18) 1.20011(18) 0.0479(11) Uani 1 1 d . . .
O3 O 0.3555(6) 0.0831(3) 1.0949(3) 0.105(3) Uani 1 1 d . . .
O4 O 0.2282(4) 0.1453(3) 1.0531(2) 0.0755(18) Uani 1 1 d . . .
O5 O -0.0482(5) 0.2199(3) 0.9493(2) 0.089(2) Uani 1 1 d . . .
O6 O -0.2204(5) 0.2227(3) 0.9065(2) 0.0800(18) Uani 1 1 d . . .
O7 O 0.0824(5) 0.1347(2) 1.1400(2) 0.0649(15) Uani 1 1 d . . .
O8 O -0.2349(5) 0.2310(3) 1.0731(2) 0.0746(17) Uani 1 1 d . . .
O9 O -0.0963(5) 0.0929(4) 0.9801(3) 0.117(3) Uani 1 1 d . . .
O10 O -0.1182(5) -0.0360(3) 1.5251(2) 0.097(3) Uani 1 1 d . . .
O11 O -0.2688(4) -0.0897(2) 1.50478(16) 0.0462(11) Uani 1 1 d . . .
O12 O -0.5297(4) 0.1752(2) 1.5836(2) 0.0571(13) Uani 1 1 d . . .
O13 O -0.3919(4) 0.1223(2) 1.63018(18) 0.0480(11) Uani 1 1 d . . .
O14 O -0.1980(4) -0.2074(2) 1.75442(19) 0.0563(13) Uani 1 1 d . . .
O15 O -0.2112(4) -0.1095(2) 1.73821(17) 0.0475(11) Uani 1 1 d . . .
O16 O -0.3728(4) -0.1518(2) 1.63909(17) 0.0489(11) Uani 1 1 d . . .
O17 O -0.4960(4) 0.0222(2) 1.56625(18) 0.0545(12) Uani 1 1 d . . .
O18 O -0.4955(4) -0.0099(2) 1.73363(17) 0.0494(12) Uani 1 1 d . . .
O19 O -0.2000(4) -0.1953(2) 1.26372(18) 0.0490(11) Uani 1 1 d . . .
O20 O -0.3141(6) -0.1748(4) 1.1947(3) 0.110(3) Uani 1 1 d . . .
O21 O -0.3664(5) -0.1701(3) 1.2661(3) 0.0788(18) Uani 1 1 d . . .
O22 O 0.1507(4) -0.09406(19) 1.31833(18) 0.0467(11) Uani 1 1 d . . .
O23 O 0.2129(5) -0.0134(2) 1.3543(2) 0.0737(17) Uani 1 1 d . . .
O24 O 0.2439(5) -0.0344(3) 1.2799(2) 0.0771(18) Uani 1 1 d . . .
O25 O -0.1570(5) 0.0778(4) 1.4149(3) 0.110(3) Uani 1 1 d D . .
O26 O -0.2611(6) 0.0071(3) 1.3786(4) 0.137(4) Uani 1 1 d D . .
O27A O -0.3338(7) 0.0919(4) 1.3820(5) 0.112(4) Uani 0.70 1 d PD . .
O27B O -0.266(3) 0.1095(10) 1.3687(16) 0.20(2) Uani 0.30 1 d PD . .
O28 O -0.1005(6) 0.2459(3) 1.4471(3) 0.088(2) Uani 1 1 d D . .
O29 O -0.0234(7) 0.2967(4) 1.5137(4) 0.135(4) Uani 1 1 d D . .
O30 O -0.0058(7) 0.1983(5) 1.5073(5) 0.174(5) Uani 1 1 d D . .
O31 O -0.2730(5) 0.2221(3) 1.3643(3) 0.0753(17) Uani 1 1 d . . .
H31 H -0.2632 0.1973 1.3880 0.090 Uiso 1 1 calc R . .
O32 O -0.2301(12) 0.3414(6) 1.4209(6) 0.200(6) Uani 1 1 d D . .
H32 H -0.1938 0.3205 1.4441 0.240 Uiso 1 1 calc R . .
O33 O 0.009(2) 0.0303(11) 0.8949(13) 0.343(11) Uani 1 1 d U . .
H33 H -0.0159 -0.0023 0.9020 0.411 Uiso 1 1 calc R . .
N1 N -0.0918(4) -0.0673(2) 1.26427(19) 0.0373(11) Uani 1 1 d . . .
N2 N 0.4627(4) 0.2804(2) 1.17183(18) 0.0335(11) Uani 1 1 d . . .
N3 N -0.0186(4) 0.1662(2) 0.77162(19) 0.0363(11) Uani 1 1 d . . .
N4 N -0.0769(5) 0.1833(3) 1.1073(2) 0.0481(14) Uani 1 1 d . . .
N5 N -0.1682(5) 0.1643(4) 1.0255(3) 0.081(2) Uani 1 1 d . . .
N6 N -0.0018(5) 0.1145(3) 1.0592(2) 0.0610(17) Uani 1 1 d . . .
N7 N -0.0773(4) -0.1243(2) 1.36023(19) 0.0363(11) Uani 1 1 d . . .
N8 N -0.2440(5) 0.1605(3) 1.4749(2) 0.0530(15) Uani 1 1 d . . .
N9 N 0.0412(5) -0.1659(3) 1.6257(2) 0.0566(16) Uani 1 1 d . . .
N10 N -0.4392(4) -0.0659(2) 1.60131(18) 0.0383(12) Uani 1 1 d . . .
N11 N -0.4948(4) 0.0087(2) 1.6509(2) 0.0407(12) Uani 1 1 d . . .
N12 N -0.4334(4) -0.0815(2) 1.68789(19) 0.0378(12) Uani 1 1 d . . .
N13 N -0.2946(5) -0.1794(3) 1.2418(2) 0.0529(15) Uani 1 1 d . . .
N14 N 0.2034(4) -0.0465(2) 1.3172(2) 0.0427(13) Uani 1 1 d . . .
N15 N -0.2487(5) 0.0603(3) 1.3904(3) 0.078(2) Uani 1 1 d D . .
N16 N -0.0412(7) 0.2480(4) 1.4914(3) 0.105(3) Uani 1 1 d D . .
C1 C -0.0269(5) -0.0797(3) 1.3880(3) 0.0458(16) Uani 1 1 d . . .
H1A H 0.0312 -0.0595 1.3766 0.055 Uiso 1 1 calc R . .
C2 C -0.0564(5) -0.0621(3) 1.4324(3) 0.0465(16) Uani 1 1 d . . .
H2A H -0.0177 -0.0310 1.4518 0.056 Uiso 1 1 calc R . .
C3 C -0.1431(5) -0.0900(3) 1.4490(2) 0.0383(14) Uani 1 1 d . . .
C4 C -0.1961(5) -0.1363(3) 1.4206(2) 0.0383(14) Uani 1 1 d . . .
H4A H -0.2558 -0.1564 1.4308 0.046 Uiso 1 1 calc R . .
C5 C -0.1591(5) -0.1525(3) 1.3765(2) 0.0387(14) Uani 1 1 d . . .
H5A H -0.1935 -0.1848 1.3573 0.046 Uiso 1 1 calc R . .
C6 C -0.1748(6) -0.0689(3) 1.4965(2) 0.0465(16) Uani 1 1 d . . .
C7 C -0.2981(6) -0.0666(4) 1.5511(3) 0.060(2) Uani 1 1 d . . .
H7A H -0.2936 -0.0231 1.5514 0.072 Uiso 1 1 calc R . .
H7B H -0.2464 -0.0818 1.5814 0.072 Uiso 1 1 calc R . .
C8 C -0.4141(5) -0.0859(3) 1.5524(2) 0.0407(14) Uani 1 1 d . . .
H8A H -0.4667 -0.0683 1.5236 0.049 Uiso 1 1 calc R . .
H8B H -0.4201 -0.1293 1.5497 0.049 Uiso 1 1 calc R . .
C9 C -0.4119(5) -0.1039(3) 1.6420(2) 0.0392(14) Uani 1 1 d . . .
C10 C -0.3273(6) 0.1979(3) 1.4753(3) 0.0512(17) Uani 1 1 d . . .
H10A H -0.3425 0.2271 1.4496 0.061 Uiso 1 1 calc R . .
C11 C -0.3921(6) 0.1952(3) 1.5119(3) 0.0484(16) Uani 1 1 d . . .
H11A H -0.4516 0.2220 1.5110 0.058 Uiso 1 1 calc R . .
C12 C -0.3697(5) 0.1530(3) 1.5500(2) 0.0420(15) Uani 1 1 d . . .
C13 C -0.2823(5) 0.1145(3) 1.5492(3) 0.0486(16) Uani 1 1 d . . .
H13A H -0.2641 0.0850 1.5745 0.058 Uiso 1 1 calc R . .
C14 C -0.2232(6) 0.1198(3) 1.5115(3) 0.0519(17) Uani 1 1 d . . .
H14A H -0.1640 0.0932 1.5111 0.062 Uiso 1 1 calc R . .
C15 C -0.4391(6) 0.1510(3) 1.5896(3) 0.0467(16) Uani 1 1 d . . .
C16 C -0.4580(6) 0.1143(3) 1.6697(3) 0.0512(17) Uani 1 1 d . . .
H16A H -0.4951 0.1517 1.6751 0.061 Uiso 1 1 calc R . .
H16B H -0.4090 0.1033 1.7022 0.061 Uiso 1 1 calc R . .
C17 C -0.5431(6) 0.0673(3) 1.6545(3) 0.0499(17) Uani 1 1 d . . .
H17A H -0.5921 0.0659 1.6797 0.060 Uiso 1 1 calc R . .
H17B H -0.5890 0.0776 1.6211 0.060 Uiso 1 1 calc R . .
C18 C -0.4780(5) -0.0097(3) 1.6036(2) 0.0413(15) Uani 1 1 d . . .
C19 C -0.0122(6) -0.1169(3) 1.6344(3) 0.0564(19) Uani 1 1 d . . .
H19A H -0.0013 -0.0822 1.6162 0.068 Uiso 1 1 calc R . .
C20 C -0.0816(6) -0.1144(3) 1.6684(3) 0.0519(17) Uani 1 1 d . . .
H20A H -0.1188 -0.0789 1.6733 0.062 Uiso 1 1 calc R . .
C21 C -0.0967(5) -0.1644(3) 1.6954(3) 0.0476(16) Uani 1 1 d . . .
C22 C -0.0435(6) -0.2151(3) 1.6872(3) 0.0540(18) Uani 1 1 d . . .
H22A H -0.0525 -0.2500 1.7054 0.065 Uiso 1 1 calc R . .
C23 C 0.0234(6) -0.2141(4) 1.6517(3) 0.063(2) Uani 1 1 d . . .
H23A H 0.0590 -0.2496 1.6452 0.075 Uiso 1 1 calc R . .
C24 C -0.1737(6) -0.1640(3) 1.7332(3) 0.0483(16) Uani 1 1 d . . .
C25 C -0.2992(6) -0.1037(4) 1.7669(3) 0.0535(18) Uani 1 1 d . . .
H25A H -0.3009 -0.0630 1.7796 0.064 Uiso 1 1 calc R . .
H25B H -0.2849 -0.1305 1.7966 0.064 Uiso 1 1 calc R . .
C26 C -0.4100(5) -0.1187(3) 1.7334(2) 0.0441(15) Uani 1 1 d . . .
H26A H -0.4099 -0.1605 1.7230 0.053 Uiso 1 1 calc R . .
H26B H -0.4693 -0.1135 1.7532 0.053 Uiso 1 1 calc R . .
C27 C -0.4765(5) -0.0261(3) 1.6934(2) 0.0391(14) Uani 1 1 d . . .
C28 C -0.1920(5) -0.0469(3) 1.2704(3) 0.0486(17) Uani 1 1 d . . .
H28A H -0.2370 -0.0718 1.2864 0.058 Uiso 1 1 calc R . .
C29 C -0.2310(6) 0.0073(3) 1.2549(3) 0.0544(19) Uani 1 1 d . . .
H29A H -0.3026 0.0194 1.2588 0.065 Uiso 1 1 calc R . .
C30 C -0.1642(5) 0.0445(3) 1.2332(2) 0.0407(14) Uani 1 1 d . . .
C31 C -0.0625(5) 0.0245(2) 1.2260(2) 0.0362(13) Uani 1 1 d . . .
H31A H -0.0160 0.0490 1.2105 0.043 Uiso 1 1 calc R . .
C32 C -0.0297(5) -0.0315(3) 1.2416(2) 0.0370(14) Uani 1 1 d . . .
H32A H 0.0397 -0.0454 1.2360 0.044 Uiso 1 1 calc R . .
C33 C -0.2051(6) 0.1052(3) 1.2175(3) 0.0441(15) Uani 1 1 d . . .
C34 C -0.1598(7) 0.1953(3) 1.1836(3) 0.0563(19) Uani 1 1 d . . .
H34A H -0.1615 0.2208 1.2134 0.068 Uiso 1 1 calc R . .
H34B H -0.2339 0.1957 1.1613 0.068 Uiso 1 1 calc R . .
C35 C -0.0743(7) 0.2164(3) 1.1552(3) 0.0523(18) Uani 1 1 d . . .
H35A H -0.0868 0.2586 1.1471 0.063 Uiso 1 1 calc R . .
H35B H -0.0003 0.2123 1.1771 0.063 Uiso 1 1 calc R . .
C36 C 0.0070(6) 0.1430(3) 1.1049(3) 0.0515(17) Uani 1 1 d . . .
C37 C 0.3634(6) 0.2837(3) 1.1409(3) 0.0504(17) Uani 1 1 d . . .
H37A H 0.3252 0.3202 1.1379 0.060 Uiso 1 1 calc R . .
C38 C 0.3151(6) 0.2369(3) 1.1135(3) 0.0541(18) Uani 1 1 d . . .
H38A H 0.2442 0.2411 1.0923 0.065 Uiso 1 1 calc R . .
C39 C 0.3685(5) 0.1839(3) 1.1165(2) 0.0441(15) Uani 1 1 d . . .
C40 C 0.4701(5) 0.1798(3) 1.1486(3) 0.0426(15) Uani 1 1 d . . .
H40A H 0.5093 0.1436 1.1520 0.051 Uiso 1 1 calc R . .
C41 C 0.5140(5) 0.2282(3) 1.1757(2) 0.0370(13) Uani 1 1 d . . .
H41A H 0.5836 0.2247 1.1980 0.044 Uiso 1 1 calc R . .
C42 C 0.3190(7) 0.1311(4) 1.0870(3) 0.064(2) Uani 1 1 d . . .
C43 C 0.1683(8) 0.0977(5) 1.0253(4) 0.096(4) Uani 1 1 d . . .
H43A H 0.2208 0.0666 1.0197 0.115 Uiso 1 1 calc R . .
H43B H 0.1296 0.1120 0.9916 0.115 Uiso 1 1 calc R . .
C44 C 0.0843(7) 0.0721(4) 1.0542(4) 0.085(3) Uani 1 1 d . . .
H44A H 0.0498 0.0369 1.0360 0.102 Uiso 1 1 calc R . .
H44B H 0.1227 0.0597 1.0885 0.102 Uiso 1 1 calc R . .
C45 C -0.0906(7) 0.1217(5) 1.0188(3) 0.088(3) Uani 1 1 d . . .
C46 C 0.0507(6) 0.1623(3) 0.8160(3) 0.0563(19) Uani 1 1 d . . .
H46A H 0.1233 0.1479 0.8164 0.068 Uiso 1 1 calc R . .
C47 C 0.0224(7) 0.1782(4) 0.8618(3) 0.064(2) Uani 1 1 d . . .
H47A H 0.0751 0.1758 0.8928 0.076 Uiso 1 1 calc R . .
C48 C -0.0838(6) 0.1975(3) 0.8617(3) 0.0492(17) Uani 1 1 d . . .
C49 C -0.1581(6) 0.1997(3) 0.8153(3) 0.0508(17) Uani 1 1 d . . .
H49A H -0.2326 0.2115 0.8139 0.061 Uiso 1 1 calc R . .
C50 C -0.1222(5) 0.1849(3) 0.7723(3) 0.0442(15) Uani 1 1 d . . .
H50A H -0.1729 0.1877 0.7408 0.053 Uiso 1 1 calc R . .
C51 C -0.1123(6) 0.2153(4) 0.9115(3) 0.0581(19) Uani 1 1 d . . .
C52 C -0.2584(9) 0.2380(7) 0.9531(3) 0.113(5) Uani 1 1 d . . .
H52A H -0.3318 0.2571 0.9450 0.136 Uiso 1 1 calc R . .
H52B H -0.2057 0.2653 0.9740 0.136 Uiso 1 1 calc R . .
C53 C -0.2660(8) 0.1743(7) 0.9844(4) 0.107(4) Uani 1 1 d . . .
H53A H -0.3334 0.1747 0.9994 0.128 Uiso 1 1 calc R . .
H53B H -0.2727 0.1414 0.9599 0.128 Uiso 1 1 calc R . .
C54 C -0.1640(7) 0.1954(4) 1.0690(3) 0.064(2) Uani 1 1 d . . .
C55 C -0.3458(13) 0.1999(5) 1.3233(4) 0.130(5) Uani 1 1 d . . .
H55A H -0.3889 0.2321 1.3050 0.156 Uiso 1 1 calc R . .
H55B H -0.3958 0.1720 1.3352 0.156 Uiso 1 1 calc R . .
H55C H -0.3047 0.1798 1.3005 0.156 Uiso 1 1 calc R . .
C56 C -0.6004(14) -0.0699(9) 0.9533(6) 0.163(5) Uani 1 1 d . . .
H56A H -0.5770 -0.1111 0.9607 0.195 Uiso 1 1 calc R . .
H56B H -0.5386 -0.0490 0.9424 0.195 Uiso 1 1 calc R . .
C57 C -0.3389(14) 0.0546(8) 0.8299(6) 0.163(5) Uani 1 1 d . . .
H57A H -0.2644 0.0440 0.8490 0.195 Uiso 0.50 1 calc PR A 1
H57B H -0.3429 0.0519 0.7927 0.195 Uiso 0.50 1 calc PR A 1
H57C H -0.3619 0.0288 0.8000 0.195 Uiso 0.50 1 calc PR A 3
H57D H -0.3595 0.0324 0.8585 0.195 Uiso 0.50 1 calc PR A 3
C58 C -0.1711(19) 0.3985(7) 1.4181(9) 0.234(10) Uani 1 1 d DU . .
H58A H -0.1813 0.4237 1.4466 0.280 Uiso 1 1 calc R . .
H58B H -0.2014 0.4181 1.3859 0.280 Uiso 1 1 calc R . .
H58C H -0.0921 0.3910 1.4202 0.280 Uiso 1 1 calc R . .
C59 C 0.142(2) 0.0258(11) 0.9016(9) 0.248(11) Uani 1 1 d U . .
H59A H 0.1683 0.0557 0.8804 0.298 Uiso 1 1 calc R . .
H59B H 0.1622 -0.0133 0.8912 0.298 Uiso 1 1 calc R . .
H59C H 0.1761 0.0324 0.9374 0.298 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Cu1 N1 91.1(2) 3_557 .
N3 Cu1 N7 178.3(2) 3_557 .
N1 Cu1 N7 89.6(2) . .
N3 Cu1 N2 91.55(19) 3_557 2_547
N1 Cu1 N2 174.9(2) . 2_547
N7 Cu1 N2 87.68(19) . 2_547
N3 Cu1 O19 89.44(19) 3_557 .
N1 Cu1 O19 93.31(19) . .
N7 Cu1 O19 92.12(19) . .
N2 Cu1 O19 91.05(18) 2_547 .
O28 Cu2 N8 89.7(2) . .
O28 Cu2 N9 91.2(3) . 3_558
N8 Cu2 N9 172.7(3) . 3_558
O28 Cu2 O25 160.5(3) . .
N8 Cu2 O25 88.9(3) . .
N9 Cu2 O25 87.9(3) 3_558 .
O28 Cu2 O27B 149.8(5) . .
N8 Cu2 O27B 91.7(11) . .
N9 Cu2 O27B 91.2(11) 3_558 .
O25 Cu2 O27B 49.7(5) . .
C33 O2 C34 115.7(5) . .
C42 O4 C43 116.7(8) . .
C51 O6 C52 115.5(7) . .
C6 O11 C7 112.7(5) . .
C15 O13 C16 116.2(5) . .
C24 O15 C25 116.4(6) . .
N13 O19 Cu1 134.2(4) . .
N15 O25 O27B 44.7(10) . .
N15 O25 Cu2 112.3(6) . .
O27B O25 Cu2 70.9(13) . .
O27B O27A N15 65.4(9) . .
O27A O27B N15 65.1(9) . .
O27A O27B O25 98.8(16) . .
N15 O27B O25 44.6(10) . .
O27A O27B Cu2 117(3) . .
N15 O27B Cu2 101(2) . .
O25 O27B Cu2 59.3(13) . .
N16 O28 Cu2 115.9(6) . .
C55 O31 H31 109.5 . .
C58 O32 H32 109.5 . .
C59 O33 H33 109.5 . .
C32 N1 C28 117.3(5) . .
C32 N1 Cu1 120.7(4) . .
C28 N1 Cu1 121.7(4) . .
C41 N2 C37 117.2(5) . .
C41 N2 Cu1 123.5(4) . 2_557
C37 N2 Cu1 119.1(4) . 2_557
C46 N3 C50 117.2(6) . .
C46 N3 Cu1 120.5(4) . 3_557
C50 N3 Cu1 122.3(4) . 3_557
C54 N4 C36 125.6(7) . .
C54 N4 C35 115.6(6) . .
C36 N4 C35 118.8(6) . .
C54 N5 C45 124.0(7) . .
C54 N5 C53 116.5(8) . .
C45 N5 C53 119.3(8) . .
C36 N6 C45 123.6(7) . .
C36 N6 C44 117.5(7) . .
C45 N6 C44 118.9(7) . .
C5 N7 C1 118.7(5) . .
C5 N7 Cu1 122.0(4) . .
C1 N7 Cu1 119.3(4) . .
C10 N8 C14 118.3(6) . .
C10 N8 Cu2 121.1(5) . .
C14 N8 Cu2 120.6(5) . .
C23 N9 C19 117.1(6) . .
C23 N9 Cu2 121.4(5) . 3_558
C19 N9 Cu2 121.4(5) . 3_558
C18 N10 C9 125.6(5) . .
C18 N10 C8 117.6(5) . .
C9 N10 C8 116.5(5) . .
C27 N11 C18 123.8(5) . .
C27 N11 C17 118.2(5) . .
C18 N11 C17 117.8(5) . .
C27 N12 C9 124.4(5) . .
C27 N12 C26 116.9(5) . .
C9 N12 C26 118.6(5) . .
O21 N13 O20 120.7(7) . .
O21 N13 O19 120.6(6) . .
O20 N13 O19 118.7(7) . .
O24 N14 O23 121.7(6) . .
O24 N14 O22 120.1(6) . .
O23 N14 O22 118.2(6) . .
O26 N15 O25 119.4(7) . .
O26 N15 O27A 116.7(8) . .
O25 N15 O27A 123.4(8) . .
O26 N15 O27B 138(2) . .
O25 N15 O27B 91(2) . .
O27A N15 O27B 49.6(17) . .
O30 N16 O29 127.9(11) . .
O30 N16 O28 112.6(9) . .
O29 N16 O28 119.4(9) . .
N7 C1 C2 122.1(6) . .
N7 C1 H1A 118.9 . .
C2 C1 H1A 118.9 . .
C1 C2 C3 119.7(6) . .
C1 C2 H2A 120.1 . .
C3 C2 H2A 120.1 . .
C2 C3 C4 118.8(6) . .
C2 C3 C6 118.4(5) . .
C4 C3 C6 122.8(5) . .
C3 C4 C5 117.9(5) . .
C3 C4 H4A 121.1 . .
C5 C4 H4A 121.1 . .
N7 C5 C4 122.8(6) . .
N7 C5 H5A 118.6 . .
C4 C5 H5A 118.6 . .
O10 C6 O11 122.9(6) . .
O10 C6 C3 122.4(6) . .
O11 C6 C3 114.7(5) . .
O11 C7 C8 107.8(5) . .
O11 C7 H7A 110.1 . .
C8 C7 H7A 110.1 . .
O11 C7 H7B 110.1 . .
C8 C7 H7B 110.1 . .
H7A C7 H7B 108.5 . .
N10 C8 C7 107.0(5) . .
N10 C8 H8A 110.3 . .
C7 C8 H8A 110.3 . .
N10 C8 H8B 110.3 . .
C7 C8 H8B 110.3 . .
H8A C8 H8B 108.6 . .
O16 C9 N10 123.8(6) . .
O16 C9 N12 122.3(6) . .
N10 C9 N12 113.9(6) . .
N8 C10 C11 122.0(7) . .
N8 C10 H10A 119.0 . .
C11 C10 H10A 119.0 . .
C10 C11 C12 119.4(6) . .
C10 C11 H11A 120.3 . .
C12 C11 H11A 120.3 . .
C11 C12 C13 117.8(6) . .
C11 C12 C15 119.0(6) . .
C13 C12 C15 123.2(6) . .
C14 C13 C12 119.0(7) . .
C14 C13 H13A 120.5 . .
C12 C13 H13A 120.5 . .
N8 C14 C13 123.4(7) . .
N8 C14 H14A 118.3 . .
C13 C14 H14A 118.3 . .
O12 C15 O13 125.6(6) . .
O12 C15 C12 121.8(7) . .
O13 C15 C12 112.5(6) . .
O13 C16 C17 110.5(6) . .
O13 C16 H16A 109.6 . .
C17 C16 H16A 109.6 . .
O13 C16 H16B 109.6 . .
C17 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
N11 C17 C16 113.2(5) . .
N11 C17 H17A 108.9 . .
C16 C17 H17A 108.9 . .
N11 C17 H17B 108.9 . .
C16 C17 H17B 108.9 . .
H17A C17 H17B 107.8 . .
O17 C18 N10 121.9(6) . .
O17 C18 N11 122.2(6) . .
N10 C18 N11 115.9(5) . .
N9 C19 C20 123.0(7) . .
N9 C19 H19A 118.5 . .
C20 C19 H19A 118.5 . .
C19 C20 C21 118.7(7) . .
C19 C20 H20A 120.7 . .
C21 C20 H20A 120.7 . .
C22 C21 C20 119.5(7) . .
C22 C21 C24 119.8(7) . .
C20 C21 C24 120.7(6) . .
C21 C22 C23 118.0(7) . .
C21 C22 H22A 121.0 . .
C23 C22 H22A 121.0 . .
N9 C23 C22 123.6(7) . .
N9 C23 H23A 118.2 . .
C22 C23 H23A 118.2 . .
O14 C24 O15 126.1(6) . .
O14 C24 C21 123.7(7) . .
O15 C24 C21 110.2(6) . .
O15 C25 C26 110.3(5) . .
O15 C25 H25A 109.6 . .
C26 C25 H25A 109.6 . .
O15 C25 H25B 109.6 . .
C26 C25 H25B 109.6 . .
H25A C25 H25B 108.1 . .
N12 C26 C25 111.7(5) . .
N12 C26 H26A 109.3 . .
C25 C26 H26A 109.3 . .
N12 C26 H26B 109.3 . .
C25 C26 H26B 109.3 . .
H26A C26 H26B 107.9 . .
O18 C27 N11 122.6(6) . .
O18 C27 N12 121.3(6) . .
N11 C27 N12 116.1(5) . .
N1 C28 C29 123.3(6) . .
N1 C28 H28A 118.3 . .
C29 C28 H28A 118.3 . .
C28 C29 C30 118.6(6) . .
C28 C29 H29A 120.7 . .
C30 C29 H29A 120.7 . .
C31 C30 C29 119.1(6) . .
C31 C30 C33 121.9(6) . .
C29 C30 C33 119.0(6) . .
C32 C31 C30 119.0(6) . .
C32 C31 H31A 120.5 . .
C30 C31 H31A 120.5 . .
N1 C32 C31 122.6(5) . .
N1 C32 H32A 118.7 . .
C31 C32 H32A 118.7 . .
O1 C33 O2 125.3(6) . .
O1 C33 C30 123.8(6) . .
O2 C33 C30 110.8(5) . .
O2 C34 C35 106.7(6) . .
O2 C34 H34A 110.4 . .
C35 C34 H34A 110.4 . .
O2 C34 H34B 110.4 . .
C35 C34 H34B 110.4 . .
H34A C34 H34B 108.6 . .
N4 C35 C34 112.2(6) . .
N4 C35 H35A 109.2 . .
C34 C35 H35A 109.2 . .
N4 C35 H35B 109.2 . .
C34 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
O7 C36 N6 122.6(7) . .
O7 C36 N4 122.4(7) . .
N6 C36 N4 114.9(7) . .
N2 C37 C38 122.7(6) . .
N2 C37 H37A 118.6 . .
C38 C37 H37A 118.6 . .
C37 C38 C39 120.1(7) . .
C37 C38 H38A 120.0 . .
C39 C38 H38A 120.0 . .
C38 C39 C40 117.8(6) . .
C38 C39 C42 122.2(7) . .
C40 C39 C42 120.0(6) . .
C41 C40 C39 119.5(6) . .
C41 C40 H40A 120.3 . .
C39 C40 H40A 120.3 . .
N2 C41 C40 122.6(6) . .
N2 C41 H41A 118.7 . .
C40 C41 H41A 118.7 . .
O3 C42 O4 125.6(8) . .
O3 C42 C39 122.9(8) . .
O4 C42 C39 111.4(7) . .
O4 C43 C44 110.9(7) . .
O4 C43 H43A 109.5 . .
C44 C43 H43A 109.5 . .
O4 C43 H43B 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 108.1 . .
N6 C44 C43 111.9(9) . .
N6 C44 H44A 109.2 . .
C43 C44 H44A 109.2 . .
N6 C44 H44B 109.2 . .
C43 C44 H44B 109.2 . .
H44A C44 H44B 107.9 . .
O9 C45 N6 120.4(10) . .
O9 C45 N5 123.7(9) . .
N6 C45 N5 115.9(8) . .
N3 C46 C47 123.1(7) . .
N3 C46 H46A 118.5 . .
C47 C46 H46A 118.5 . .
C48 C47 C46 118.8(7) . .
C48 C47 H47A 120.6 . .
C46 C47 H47A 120.6 . .
C47 C48 C49 118.2(6) . .
C47 C48 C51 118.0(7) . .
C49 C48 C51 123.8(7) . .
C50 C49 C48 118.9(7) . .
C50 C49 H49A 120.6 . .
C48 C49 H49A 120.6 . .
N3 C50 C49 123.8(6) . .
N3 C50 H50A 118.1 . .
C49 C50 H50A 118.1 . .
O5 C51 O6 125.1(7) . .
O5 C51 C48 124.3(7) . .
O6 C51 C48 110.6(7) . .
O6 C52 C53 106.2(10) . .
O6 C52 H52A 110.5 . .
C53 C52 H52A 110.5 . .
O6 C52 H52B 110.5 . .
C53 C52 H52B 110.5 . .
H52A C52 H52B 108.7 . .
N5 C53 C52 112.7(9) . .
N5 C53 H53A 109.0 . .
C52 C53 H53A 109.0 . .
N5 C53 H53B 109.0 . .
C52 C53 H53B 109.0 . .
H53A C53 H53B 107.8 . .
O8 C54 N5 121.2(8) . .
O8 C54 N4 122.9(8) . .
N5 C54 N4 115.8(7) . .
O31 C55 H55A 109.5 . .
O31 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O31 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
Cl2 C56 Cl1 113.6(10) . .
Cl2 C56 H56A 108.8 . .
Cl1 C56 H56A 108.8 . .
Cl2 C56 H56B 108.8 . .
Cl1 C56 H56B 108.8 . .
H56A C56 H56B 107.7 . .
Cl3B C57 Cl4B 125.1(12) . .
Cl3B C57 Cl3C 36.6(11) . .
Cl4B C57 Cl3C 145.4(14) . .
Cl3B C57 Cl3A 92.2(9) . .
Cl4B C57 Cl3A 33.0(5) . .
Cl3C C57 Cl3A 119.4(14) . .
Cl3B C57 Cl4A 112.3(11) . .
Cl4B C57 Cl4A 76.9(8) . .
Cl3C C57 Cl4A 132.8(12) . .
Cl3A C57 Cl4A 86.2(7) . .
Cl3B C57 H57A 22.2 . .
Cl4B C57 H57A 146.9 . .
Cl3C C57 H57A 21.2 . .
Cl3A C57 H57A 114.3 . .
Cl4A C57 H57A 114.3 . .
Cl3B C57 H57B 127.1 . .
Cl4B C57 H57B 89.0 . .
Cl3C C57 H57B 91.7 . .
Cl3A C57 H57B 114.3 . .
Cl4A C57 H57B 114.3 . .
H57A C57 H57B 111.4 . .
Cl3B C57 H57C 133.6 . .
Cl4B C57 H57C 100.5 . .
Cl3C C57 H57C 100.5 . .
Cl3A C57 H57C 133.4 . .
Cl4A C57 H57C 83.1 . .
H57A C57 H57C 111.4 . .
H57B C57 H57C 36.6 . .
Cl3B C57 H57D 77.2 . .
Cl4B C57 H57D 100.5 . .
Cl3C C57 H57D 100.5 . .
Cl3A C57 H57D 91.8 . .
Cl4A C57 H57D 35.4 . .
H57A C57 H57D 80.2 . .
H57B C57 H57D 140.9 . .
H57C C57 H57D 104.3 . .
O32 C58 H58A 109.5 . .
O32 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O32 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O33 C59 H59A 109.5 . .
O33 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
O33 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.021(5) 3_557
Cu1 N1 2.023(5) .
Cu1 N7 2.027(5) .
Cu1 N2 2.031(5) 2_547
Cu1 O19 2.365(5) .
Cu2 O28 1.994(7) .
Cu2 N8 2.008(6) .
Cu2 N9 2.016(6) 3_558
Cu2 O25 2.018(8) .
Cu2 O27B 2.22(5) .
Cl1 C56 1.739(17) .
Cl2 C56 1.716(16) .
Cl3A C57 1.980(19) .
Cl4A C57 2.07(2) .
Cl3B C57 1.577(18) .
Cl3C C57 1.96(2) .
Cl4B C57 1.680(19) .
O1 C33 1.205(8) .
O2 C33 1.318(8) .
O2 C34 1.457(8) .
O3 C42 1.185(10) .
O4 C42 1.337(10) .
O4 C43 1.437(10) .
O5 C51 1.163(9) .
O6 C51 1.324(9) .
O6 C52 1.455(10) .
O7 C36 1.203(9) .
O8 C54 1.213(9) .
O9 C45 1.215(10) .
O10 C6 1.196(8) .
O11 C6 1.310(7) .
O11 C7 1.457(7) .
O12 C15 1.228(8) .
O13 C15 1.304(8) .
O13 C16 1.467(8) .
O14 C24 1.204(8) .
O15 C24 1.338(9) .
O15 C25 1.450(8) .
O16 C9 1.200(8) .
O17 C18 1.221(7) .
O18 C27 1.203(7) .
O19 N13 1.253(7) .
O20 N13 1.244(9) .
O21 N13 1.214(8) .
O22 N14 1.264(7) .
O23 N14 1.235(7) .
O24 N14 1.232(7) .
O25 N15 1.255(3) .
O25 O27B 1.79(3) .
O26 N15 1.253(3) .
O27A O27B 1.05(3) .
O27A N15 1.256(4) .
O27B N15 1.259(4) .
O28 N16 1.268(5) .
O29 N16 1.258(4) .
O30 N16 1.254(4) .
O31 C55 1.372(12) .
O31 H31 0.8400 .
O32 C58 1.496(4) .
O32 H32 0.8400 .
O33 C59 1.61(3) .
O33 H33 0.8400 .
N1 C32 1.342(7) .
N1 C28 1.359(8) .
N2 C41 1.340(7) .
N2 C37 1.341(8) .
N2 Cu1 2.031(5) 2_557
N3 C46 1.325(9) .
N3 C50 1.350(8) .
N3 Cu1 2.021(5) 3_557
N4 C54 1.361(10) .
N4 C36 1.393(9) .
N4 C35 1.481(9) .
N5 C54 1.357(11) .
N5 C45 1.397(13) .
N5 C53 1.484(11) .
N6 C36 1.371(9) .
N6 C45 1.392(11) .
N6 C44 1.459(10) .
N7 C5 1.337(8) .
N7 C1 1.339(8) .
N8 C10 1.334(9) .
N8 C14 1.336(9) .
N9 C23 1.338(10) .
N9 C19 1.339(9) .
N9 Cu2 2.016(6) 3_558
N10 C18 1.370(8) .
N10 C9 1.381(8) .
N10 C8 1.476(7) .
N11 C27 1.369(8) .
N11 C18 1.387(8) .
N11 C17 1.470(8) .
N12 C27 1.388(8) .
N12 C9 1.401(8) .
N12 C26 1.466(8) .
C1 C2 1.368(9) .
C1 H1A 0.9500 .
C2 C3 1.387(8) .
C2 H2A 0.9500 .
C3 C4 1.387(8) .
C3 C6 1.481(9) .
C4 C5 1.393(8) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C7 C8 1.504(9) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C10 C11 1.381(10) .
C10 H10A 0.9500 .
C11 C12 1.390(10) .
C11 H11A 0.9500 .
C12 C13 1.392(9) .
C12 C15 1.486(9) .
C13 C14 1.360(10) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C16 C17 1.499(10) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C19 C20 1.364(10) .
C19 H19A 0.9500 .
C20 C21 1.382(10) .
C20 H20A 0.9500 .
C21 C22 1.365(10) .
C21 C24 1.516(10) .
C22 C23 1.374(10) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
C25 C26 1.521(10) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C28 C29 1.360(9) .
C28 H28A 0.9500 .
C29 C30 1.385(9) .
C29 H29A 0.9500 .
C30 C31 1.382(8) .
C30 C33 1.501(9) .
C31 C32 1.377(8) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C34 C35 1.494(10) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C37 C38 1.362(10) .
C37 H37A 0.9500 .
C38 C39 1.368(10) .
C38 H38A 0.9500 .
C39 C40 1.378(9) .
C39 C42 1.501(10) .
C40 C41 1.372(9) .
C40 H40A 0.9500 .
C41 H41A 0.9500 .
C43 C44 1.523(14) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C46 C47 1.389(10) .
C46 H46A 0.9500 .
C47 C48 1.380(10) .
C47 H47A 0.9500 .
C48 C49 1.395(10) .
C48 C51 1.497(10) .
C49 C50 1.354(9) .
C49 H49A 0.9500 .
C50 H50A 0.9500 .
C52 C53 1.685(18) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 H57C 0.9900 .
C57 H57D 0.9900 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
