#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:09:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179233 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315342.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_4315342
loop_
_publ_author_name
'Ashutosh Kumar Mishra'
'Sandeep Verma'
_publ_section_title
;
 Decanuclear Copper Framework Supported by a Tripodal Adenine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3691
_journal_page_last               3693
_journal_paper_doi               10.1021/ic100254t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C146 H182 Cl16 Cu10 N60 O4'
_chemical_formula_sum            'C146 H182 Cl16 Cu10 N60 O4'
_chemical_formula_weight         4044.12
_chemical_name_common            'Trisadenine copper complex 1'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.503(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.409(4)
_cell_length_b                   24.269(4)
_cell_length_c                   34.769(8)
_cell_measurement_reflns_used    19235
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.0
_cell_volume                     19643(6)
_computing_cell_refinement       'SMART 5.628 (Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT+ 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'diamond 3.1d'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi-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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            54773
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.7756
_exptl_absorpt_correction_T_min  0.7307
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             8288
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         19235
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1028P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                11083
_reflns_number_total             19235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100254t_si_003_1.cif
_cod_data_source_block           Trisadenine_copper_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315342
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.66641(3) 0.72619(3) 0.630408(19) 0.032 Uani 1 1 d . . .
Cu2 Cu 0.71386(3) 0.63312(3) 0.58617(2) 0.038 Uani 1 1 d . . .
Cu3 Cu 0.58629(3) 0.62562(3) 0.584775(19) 0.033 Uani 1 1 d . . .
Cu4 Cu 0.62670(3) 0.71955(3) 0.53729(2) 0.037 Uani 1 1 d . . .
Cu5 Cu 0.20881(3) 0.68323(3) 0.588267(18) 0.028 Uani 1 1 d . . .
Cl6 Cl 0.58875(6) 0.67284(6) 0.64601(4) 0.033 Uani 1 1 d . . .
Cl1 Cl 0.66186(6) 0.55745(6) 0.59612(4) 0.044 Uani 1 1 d . . .
Cl2 Cl 0.62382(6) 0.79519(6) 0.58161(4) 0.041 Uani 1 1 d . . .
Cl3 Cl 0.54436(7) 0.66308(7) 0.51929(4) 0.045 Uani 1 1 d . . .
N7A N 0.7807(2) 0.5883(2) 0.58325(14) 0.042 Uani 1 1 d . . .
Cl5 Cl 0.75736(6) 0.68351(6) 0.64914(4) 0.039 Uani 1 1 d . . .
N7E N 0.60483(19) 0.7604(2) 0.48551(13) 0.037 Uani 1 1 d . . .
N7D N 0.69139(19) 0.78047(19) 0.67556(13) 0.034 Uani 1 1 d . . .
N7B N 0.52471(19) 0.56879(18) 0.57963(13) 0.033 Uani 1 1 d . . .
C5E C 0.5555(2) 0.7890(2) 0.46494(16) 0.034 Uani 1 1 d . . .
C5D C 0.6629(2) 0.8199(2) 0.69218(16) 0.033 Uani 1 1 d . . .
Cl7 Cl 0.23605(6) 0.66389(6) 0.53248(4) 0.036 Uani 1 1 d . . .
Cl8 Cl 0.15563(6) 0.72440(6) 0.62441(4) 0.040 Uani 1 1 d . . .
O2 O 0.14106(15) 0.63176(15) 0.56821(11) 0.033 Uani 1 1 d D . .
N7F N 0.26765(18) 0.74370(17) 0.60297(12) 0.028 Uani 1 1 d . . .
N6C N 0.35649(19) 0.63390(18) 0.60754(13) 0.033 Uani 1 1 d . . .
H6C H 0.3296 0.6580 0.5994 0.039 Uiso 1 1 calc R . .
C6C C 0.3499(2) 0.5927(2) 0.63207(16) 0.031 Uani 1 1 d . . .
C30 C 0.4087(2) 0.6386(2) 0.59444(18) 0.035 Uani 1 1 d . . .
H30A H 0.4021 0.6211 0.5684 0.042 Uiso 1 1 calc R . .
H30B H 0.4405 0.6201 0.6136 0.042 Uiso 1 1 calc R . .
N1C N 0.3938(2) 0.55797(19) 0.64931(14) 0.039 Uani 1 1 d . . .
N7C N 0.24671(18) 0.61429(18) 0.63014(13) 0.029 Uani 1 1 d . . .
N9F N 0.31430(18) 0.81684(17) 0.59067(12) 0.028 Uani 1 1 d . . .
N9E N 0.6115(2) 0.7867(2) 0.42545(14) 0.047 Uani 1 1 d . . .
C4E C 0.5601(3) 0.8051(3) 0.42785(17) 0.039 Uani 1 1 d . . .
N3E N 0.5227(2) 0.8347(2) 0.39941(14) 0.043 Uani 1 1 d . . .
N3F N 0.36967(18) 0.84142(17) 0.65882(12) 0.028 Uani 1 1 d . . .
C16 C 0.3256(2) 0.8660(2) 0.56894(16) 0.029 Uani 1 1 d . . .
H16A H 0.3326 0.8546 0.5441 0.034 Uiso 1 1 calc R . .
H16B H 0.3597 0.8848 0.5854 0.034 Uiso 1 1 calc R . .
C4F C 0.3311(2) 0.8108(2) 0.63153(16) 0.029 Uani 1 1 d . . .
C21 C 0.4358(2) 0.7774(2) 0.55208(17) 0.033 Uani 1 1 d . . .
C20 C 0.4150(2) 0.7235(2) 0.55403(16) 0.031 Uani 1 1 d . . .
C19 C 0.4234(2) 0.6995(2) 0.59156(16) 0.029 Uani 1 1 d . . .
N9C N 0.2395(2) 0.5400(2) 0.66640(13) 0.038 Uani 1 1 d . . .
C8C C 0.2115(3) 0.5850(2) 0.64585(16) 0.037 Uani 1 1 d . . .
H8C H 0.1735 0.5942 0.6431 0.044 Uiso 1 1 calc R . .
N1F N 0.34954(18) 0.78189(19) 0.70832(13) 0.032 Uani 1 1 d . . .
C8B C 0.4874(2) 0.5588(3) 0.54407(17) 0.040 Uani 1 1 d . . .
H8B H 0.4838 0.5801 0.5212 0.048 Uiso 1 1 calc R . .
C5B C 0.5145(2) 0.5281(2) 0.60561(17) 0.036 Uani 1 1 d . . .
C2F C 0.3762(2) 0.8240(2) 0.69592(16) 0.032 Uani 1 1 d . . .
H2F H 0.4028 0.8433 0.7162 0.038 Uiso 1 1 calc R . .
N9B N 0.4547(2) 0.5134(2) 0.54471(14) 0.039 Uani 1 1 d . . .
C5F C 0.3019(2) 0.7653(2) 0.63953(15) 0.029 Uani 1 1 d . . .
C8F C 0.2766(2) 0.7760(2) 0.57481(17) 0.031 Uani 1 1 d . . .
H8F H 0.2591 0.7711 0.5473 0.037 Uiso 1 1 calc R . .
N6F N 0.28283(19) 0.71133(19) 0.69258(13) 0.034 Uani 1 1 d . . .
H6F H 0.2630 0.6884 0.6750 0.041 Uiso 1 1 calc R . .
C23 C 0.4679(2) 0.7824(2) 0.62528(16) 0.030 Uani 1 1 d . . .
C25 C 0.4566(2) 0.7014(2) 0.66795(16) 0.035 Uani 1 1 d . . .
H25A H 0.4435 0.6639 0.6642 0.053 Uiso 1 1 calc R . .
H25B H 0.4350 0.7212 0.6825 0.053 Uiso 1 1 calc R . .
H25C H 0.4966 0.7021 0.6830 0.053 Uiso 1 1 calc R . .
C6F C 0.3110(2) 0.7521(2) 0.68028(15) 0.029 Uani 1 1 d . . .
C22 C 0.4630(2) 0.8063(2) 0.58802(18) 0.035 Uani 1 1 d . . .
C31 C 0.6634(3) 0.5617(2) 0.72762(16) 0.040 Uani 1 1 d . . .
C27 C 0.4878(3) 0.8646(2) 0.58622(19) 0.043 Uani 1 1 d . . .
H27A H 0.4644 0.8914 0.5942 0.064 Uiso 1 1 calc R . .
H27B H 0.4880 0.8722 0.5592 0.064 Uiso 1 1 calc R . .
H27C H 0.5263 0.8663 0.6041 0.064 Uiso 1 1 calc R . .
C42 C 0.6122(2) 0.6375(3) 0.75279(16) 0.040 Uani 1 1 d . . .
H42A H 0.5796 0.6339 0.7292 0.060 Uiso 1 1 calc R . .
H42B H 0.6186 0.6758 0.7598 0.060 Uiso 1 1 calc R . .
H42C H 0.6052 0.6179 0.7748 0.060 Uiso 1 1 calc R . .
C35 C 0.7161(2) 0.6450(2) 0.75311(15) 0.034 Uani 1 1 d . . .
C49 C 0.1403(3) 0.5815(2) 0.54721(19) 0.041 Uani 1 1 d . . .
H49A H 0.1434 0.5892 0.5208 0.061 Uiso 1 1 calc R . .
H49B H 0.1050 0.5624 0.5447 0.061 Uiso 1 1 calc R . .
H49C H 0.1721 0.5590 0.5619 0.061 Uiso 1 1 calc R . .
C36 C 0.6649(3) 0.6139(2) 0.74428(15) 0.036 Uani 1 1 d . . .
N1D N 0.5938(2) 0.87467(18) 0.70950(14) 0.035 Uani 1 1 d . . .
N9D N 0.7562(2) 0.8349(2) 0.71739(15) 0.043 Uani 1 1 d . . .
C4D C 0.7029(2) 0.8539(2) 0.71864(16) 0.035 Uani 1 1 d . . .
C2D C 0.6368(3) 0.9047(2) 0.73147(17) 0.038 Uani 1 1 d . . .
H2D H 0.6264 0.9358 0.7433 0.046 Uiso 1 1 calc R . .
C6D C 0.6054(2) 0.8310(2) 0.68938(16) 0.030 Uani 1 1 d . . .
N6E N 0.49192(19) 0.79090(19) 0.50680(13) 0.034 Uani 1 1 d . . .
H6E H 0.5175 0.7744 0.5258 0.041 Uiso 1 1 calc R . .
C24 C 0.4480(2) 0.7284(2) 0.62707(16) 0.033 Uani 1 1 d . . .
C17 C 0.2744(2) 0.9054(2) 0.55935(17) 0.036 Uani 1 1 d . . .
H17A H 0.2420 0.8884 0.5397 0.043 Uiso 1 1 calc R . .
H17B H 0.2841 0.9388 0.5474 0.043 Uiso 1 1 calc R . .
C34 C 0.7669(3) 0.6227(2) 0.74801(16) 0.038 Uani 1 1 d . . .
C33 C 0.7631(3) 0.5700(3) 0.72996(16) 0.043 Uani 1 1 d . . .
C26 C 0.5010(2) 0.8121(3) 0.66304(17) 0.039 Uani 1 1 d . . .
H26A H 0.4941 0.8514 0.6604 0.046 Uiso 1 1 calc R . .
H26B H 0.4903 0.7988 0.6861 0.046 Uiso 1 1 calc R . .
C32 C 0.7124(3) 0.5410(2) 0.71830(16) 0.048 Uani 1 1 d . . .
C40 C 0.8221(3) 0.6540(3) 0.76042(18) 0.047 Uani 1 1 d . . .
H40A H 0.8225 0.6802 0.7398 0.071 Uiso 1 1 calc R . .
H40B H 0.8537 0.6289 0.7641 0.071 Uiso 1 1 calc R . .
H40C H 0.8257 0.6730 0.7853 0.071 Uiso 1 1 calc R . .
N3B N 0.4512(2) 0.4482(2) 0.59688(15) 0.044 Uani 1 1 d . . .
N1B N 0.5198(2) 0.46941(19) 0.66118(14) 0.038 Uani 1 1 d . . .
N6B N 0.5803(2) 0.5450(2) 0.67157(13) 0.040 Uani 1 1 d . . .
H6B H 0.5918 0.5743 0.6623 0.049 Uiso 1 1 calc R . .
N1A N 0.8747(2) 0.5034(2) 0.66753(15) 0.050 Uani 1 1 d . . .
C2B C 0.4780(3) 0.4400(3) 0.63568(18) 0.043 Uani 1 1 d . . .
H2B H 0.4660 0.4092 0.6469 0.052 Uiso 1 1 calc R . .
C5A C 0.8209(3) 0.5539(3) 0.61055(18) 0.041 Uani 1 1 d . . .
C4B C 0.4720(3) 0.4942(3) 0.58385(18) 0.043 Uani 1 1 d . . .
C6A C 0.8333(3) 0.5410(3) 0.65184(17) 0.043 Uani 1 1 d . . .
C2E C 0.4768(2) 0.8479(3) 0.41034(16) 0.039 Uani 1 1 d . . .
H2E H 0.4490 0.8689 0.3921 0.046 Uiso 1 1 calc R . .
N6D N 0.56248(18) 0.7993(2) 0.66760(14) 0.035 Uani 1 1 d . . .
H6D H 0.5705 0.7706 0.6558 0.042 Uiso 1 1 calc R . .
N9A N 0.83463(19) 0.5465(2) 0.55094(14) 0.038 Uani 1 1 d . . .
C8D C 0.7468(2) 0.7923(3) 0.69138(17) 0.041 Uani 1 1 d . . .
H8D H 0.7760 0.7732 0.6851 0.049 Uiso 1 1 calc R . .
C5 C 0.3517(3) 0.5197(3) 0.50372(18) 0.050 Uani 1 1 d . . .
H5A H 0.3577 0.5589 0.5012 0.060 Uiso 1 1 calc R . .
H5B H 0.3249 0.5072 0.4785 0.060 Uiso 1 1 calc R . .
C4 C 0.4094(3) 0.4894(3) 0.51020(18) 0.051 Uani 1 1 d . . .
H4A H 0.4047 0.4507 0.5153 0.062 Uiso 1 1 calc R . .
H4B H 0.4211 0.4923 0.4860 0.062 Uiso 1 1 calc R . .
N1E N 0.46598(19) 0.8343(2) 0.44470(14) 0.037 Uani 1 1 d . . .
C6E C 0.5043(2) 0.8046(2) 0.47351(16) 0.033 Uani 1 1 d . . .
C6B C 0.5396(3) 0.5147(2) 0.64693(17) 0.037 Uani 1 1 d . . .
C37 C 0.6068(3) 0.5303(3) 0.71465(17) 0.049 Uani 1 1 d . . .
H37A H 0.6135 0.4909 0.7176 0.059 Uiso 1 1 calc R . .
H37B H 0.5822 0.5413 0.7306 0.059 Uiso 1 1 calc R . .
C28 C 0.4350(2) 0.8033(3) 0.51222(18) 0.044 Uani 1 1 d . . .
H28A H 0.4043 0.7877 0.4903 0.053 Uiso 1 1 calc R . .
H28B H 0.4292 0.8428 0.5129 0.053 Uiso 1 1 calc R . .
C39 C 0.8139(3) 0.5461(3) 0.71800(16) 0.052 Uani 1 1 d . . .
H39A H 0.8499 0.5605 0.7354 0.062 Uiso 1 1 calc R . .
H39B H 0.8145 0.5063 0.7201 0.062 Uiso 1 1 calc R . .
C38 C 0.7079(3) 0.4863(3) 0.69548(18) 0.058 Uani 1 1 d . . .
H38A H 0.7240 0.4905 0.6737 0.087 Uiso 1 1 calc R . .
H38B H 0.6682 0.4759 0.6850 0.087 Uiso 1 1 calc R . .
H38C H 0.7285 0.4583 0.7136 0.087 Uiso 1 1 calc R . .
N6A N 0.8049(2) 0.5634(2) 0.67532(14) 0.055 Uani 1 1 d . . .
H6A H 0.7803 0.5890 0.6654 0.066 Uiso 1 1 calc R . .
N3A N 0.8955(2) 0.4910(2) 0.60484(15) 0.043 Uani 1 1 d . . .
C4A C 0.8534(2) 0.5286(2) 0.59007(17) 0.038 Uani 1 1 d . . .
C8A C 0.7913(2) 0.5825(3) 0.54880(17) 0.041 Uani 1 1 d . . .
H8A H 0.7713 0.6011 0.5254 0.049 Uiso 1 1 calc R . .
C18 C 0.2570(3) 0.9208(3) 0.59753(18) 0.047 Uani 1 1 d . . .
H18A H 0.2363 0.8907 0.6045 0.070 Uiso 1 1 calc R . .
H18B H 0.2330 0.9530 0.5921 0.070 Uiso 1 1 calc R . .
H18C H 0.2909 0.9282 0.6196 0.070 Uiso 1 1 calc R . .
C1 C 0.8588(3) 0.5316(3) 0.51787(19) 0.049 Uani 1 1 d . . .
H1A H 0.8283 0.5305 0.4924 0.059 Uiso 1 1 calc R . .
H1B H 0.8764 0.4954 0.5228 0.059 Uiso 1 1 calc R . .
C13 C 0.6348(3) 0.7931(4) 0.39127(18) 0.063 Uani 1 1 d U . .
H13A H 0.6317 0.8315 0.3830 0.076 Uiso 1 1 calc R . .
H13B H 0.6753 0.7836 0.4001 0.076 Uiso 1 1 calc R . .
C8E C 0.6368(3) 0.7596(3) 0.46135(16) 0.043 Uani 1 1 d . . .
H8E H 0.6726 0.7426 0.4676 0.051 Uiso 1 1 calc R . .
C41 C 0.7152(3) 0.7047(2) 0.76483(16) 0.038 Uani 1 1 d . . .
H41A H 0.7478 0.7235 0.7604 0.046 Uiso 1 1 calc R . .
H41B H 0.6805 0.7219 0.7477 0.046 Uiso 1 1 calc R . .
N3D N 0.6934(2) 0.8969(2) 0.73931(14) 0.039 Uani 1 1 d . . .
C10 C 0.8120(3) 0.8573(4) 0.7417(2) 0.065 Uani 1 1 d U . .
H10A H 0.8083 0.8967 0.7448 0.078 Uiso 1 1 calc R . .
H10B H 0.8401 0.8515 0.7274 0.078 Uiso 1 1 calc R . .
C5C C 0.2983(2) 0.5862(2) 0.64130(15) 0.029 Uani 1 1 d . . .
N3C N 0.3373(2) 0.50405(19) 0.68087(14) 0.040 Uani 1 1 d . . .
C4C C 0.2947(2) 0.5403(2) 0.66444(15) 0.034 Uani 1 1 d . . .
C2C C 0.3843(3) 0.5172(2) 0.67251(18) 0.043 Uani 1 1 d . . .
H2C H 0.4159 0.4950 0.6844 0.051 Uiso 1 1 calc R . .
C7 C 0.2107(3) 0.4953(3) 0.68197(19) 0.050 Uani 1 1 d U . .
H7A H 0.1838 0.5109 0.6947 0.061 Uiso 1 1 calc R . .
H7B H 0.2390 0.4740 0.7020 0.061 Uiso 1 1 calc R . .
C8 C 0.1781(3) 0.4575(3) 0.6462(2) 0.069 Uani 1 1 d U . .
H8G H 0.1552 0.4312 0.6557 0.083 Uiso 1 1 calc R . .
H8H H 0.1520 0.4799 0.6256 0.083 Uiso 1 1 calc R . .
C9 C 0.2186(4) 0.4256(3) 0.6270(2) 0.092 Uani 1 1 d U . .
H9A H 0.2308 0.4496 0.6093 0.138 Uiso 1 1 calc R . .
H9B H 0.1984 0.3947 0.6120 0.138 Uiso 1 1 calc R . .
H9C H 0.2515 0.4127 0.6480 0.138 Uiso 1 1 calc R . .
C29 C 0.3841(3) 0.6936(3) 0.51518(17) 0.045 Uani 1 1 d . . .
H29A H 0.4118 0.6777 0.5039 0.068 Uiso 1 1 calc R . .
H29B H 0.3605 0.7192 0.4963 0.068 Uiso 1 1 calc R . .
H29C H 0.3604 0.6650 0.5208 0.068 Uiso 1 1 calc R . .
C2A C 0.9027(3) 0.4805(3) 0.64332(19) 0.048 Uani 1 1 d . . .
H2A H 0.9303 0.4542 0.6552 0.057 Uiso 1 1 calc R . .
Cl4 Cl 0.72049(7) 0.69470(9) 0.53441(5) 0.062 Uani 1 1 d . . .
O1 O 0.64745(15) 0.67586(16) 0.58548(10) 0.035 Uani 1 1 d . . .
C11 C 0.8337(4) 0.8307(4) 0.7833(2) 0.079 Uani 1 1 d DU . .
H11A H 0.8366 0.7914 0.7794 0.095 Uiso 1 1 calc R . .
H11B H 0.8724 0.8442 0.7960 0.095 Uiso 1 1 calc R . .
C14 C 0.6061(4) 0.7595(4) 0.3570(2) 0.086 Uani 1 1 d U . .
H14A H 0.6160 0.7724 0.3336 0.103 Uiso 1 1 calc R . .
H14B H 0.5648 0.7632 0.3515 0.103 Uiso 1 1 calc R . .
C15 C 0.6221(5) 0.7015(5) 0.3642(3) 0.117 Uani 1 1 d U . .
H15A H 0.6628 0.6987 0.3771 0.175 Uiso 1 1 calc R . .
H15B H 0.6122 0.6822 0.3390 0.175 Uiso 1 1 calc R . .
H15C H 0.6020 0.6856 0.3814 0.175 Uiso 1 1 calc R . .
C12 C 0.8037(5) 0.8382(4) 0.8090(3) 0.111 Uani 1 1 d DU . .
H12A H 0.7940 0.8764 0.8095 0.167 Uiso 1 1 calc R . .
H12B H 0.8262 0.8269 0.8355 0.167 Uiso 1 1 calc R . .
H12C H 0.7692 0.8166 0.8006 0.167 Uiso 1 1 calc R . .
C6 C 0.3249(3) 0.5110(3) 0.5373(2) 0.057 Uani 1 1 d . . .
C2 C 0.9029(3) 0.5735(3) 0.5156(2) 0.064 Uani 1 1 d . . .
H2G H 0.9331 0.5748 0.5412 0.077 Uiso 1 1 calc R . .
H2H H 0.8852 0.6096 0.5106 0.077 Uiso 1 1 calc R . .
C3 C 0.9288(4) 0.5592(3) 0.4822(2) 0.076 Uani 1 1 d . . .
H3A H 0.9468 0.5236 0.4874 0.114 Uiso 1 1 calc R . .
H3B H 0.9569 0.5864 0.4813 0.114 Uiso 1 1 calc R . .
H3C H 0.8990 0.5584 0.4568 0.114 Uiso 1 1 calc R . .
H2M H 0.1071(15) 0.652(2) 0.5647(17) 0.050 Uiso 1 1 d D . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O1 Cu1 N7D 175.40(17) . . ?
O1 Cu1 Cl5 85.53(11) . . ?
N7D Cu1 Cl5 91.90(14) . . ?
O1 Cu1 Cl2 85.49(11) . . ?
N7D Cu1 Cl2 93.48(14) . . ?
Cl5 Cu1 Cl2 132.61(6) . . ?
O1 Cu1 Cl6 80.43(11) . . ?
N7D Cu1 Cl6 104.14(13) . . ?
Cl5 Cu1 Cl6 115.31(6) . . ?
Cl2 Cu1 Cl6 108.82(6) . . ?
O1 Cu2 N7A 176.50(17) . . ?
O1 Cu2 Cl1 86.08(13) . . ?
N7A Cu2 Cl1 93.93(16) . . ?
O1 Cu2 Cl4 84.29(11) . . ?
N7A Cu2 Cl4 93.53(15) . . ?
Cl1 Cu2 Cl4 140.80(7) . . ?
O1 Cu2 Cl5 83.04(12) . . ?
N7A Cu2 Cl5 100.18(15) . . ?
Cl1 Cu2 Cl5 111.81(6) . . ?
Cl4 Cu2 Cl5 104.59(7) . . ?
O1 Cu3 N7B 174.09(16) . . ?
O1 Cu3 Cl3 83.03(11) . . ?
N7B Cu3 Cl3 94.72(13) . . ?
O1 Cu3 Cl6 82.74(11) . . ?
N7B Cu3 Cl6 103.01(13) . . ?
Cl3 Cu3 Cl6 123.70(6) . . ?
O1 Cu3 Cl1 83.14(12) . . ?
N7B Cu3 Cl1 93.35(13) . . ?
Cl3 Cu3 Cl1 120.31(6) . . ?
Cl6 Cu3 Cl1 111.53(5) . . ?
O1 Cu4 N7E 176.45(19) . . ?
O1 Cu4 Cl3 83.72(12) . . ?
N7E Cu4 Cl3 94.29(15) . . ?
O1 Cu4 Cl4 83.85(11) . . ?
N7E Cu4 Cl4 95.02(14) . . ?
Cl3 Cu4 Cl4 126.25(7) . . ?
O1 Cu4 Cl2 85.03(12) . . ?
N7E Cu4 Cl2 98.48(15) . . ?
Cl3 Cu4 Cl2 115.22(6) . . ?
Cl4 Cu4 Cl2 115.45(7) . . ?
N7F Cu5 O2 170.77(16) . . ?
N7F Cu5 N7C 104.93(17) . . ?
O2 Cu5 N7C 84.10(15) . . ?
N7F Cu5 Cl7 89.88(13) . . ?
O2 Cu5 Cl7 89.82(12) . . ?
N7C Cu5 Cl7 103.37(12) . . ?
N7F Cu5 Cl8 91.23(13) . . ?
O2 Cu5 Cl8 85.35(12) . . ?
N7C Cu5 Cl8 99.30(12) . . ?
Cl7 Cu5 Cl8 156.20(6) . . ?
Cu3 Cl6 Cu1 82.68(5) . . ?
Cu2 Cl1 Cu3 81.88(6) . . ?
Cu1 Cl2 Cu4 80.22(5) . . ?
Cu4 Cl3 Cu3 83.16(5) . . ?
C8A N7A C5A 105.3(5) . . ?
C8A N7A Cu2 119.8(4) . . ?
C5A N7A Cu2 134.6(4) . . ?
Cu1 Cl5 Cu2 81.58(5) . . ?
C8E N7E C5E 105.7(4) . . ?
C8E N7E Cu4 121.7(4) . . ?
C5E N7E Cu4 132.3(4) . . ?
C8D N7D C5D 104.6(5) . . ?
C8D N7D Cu1 119.9(4) . . ?
C5D N7D Cu1 134.4(4) . . ?
C8B N7B C5B 105.4(5) . . ?
C8B N7B Cu3 119.8(4) . . ?
C5B N7B Cu3 134.1(4) . . ?
C4E C5E N7E 108.7(5) . . ?
C4E C5E C6E 116.3(5) . . ?
N7E C5E C6E 135.0(5) . . ?
C4D C5D C6D 114.8(5) . . ?
C4D C5D N7D 109.8(5) . . ?
C6D C5D N7D 135.3(5) . . ?
C49 O2 Cu5 126.2(3) . . ?
C49 O2 H2M 121(4) . . ?
Cu5 O2 H2M 109(4) . . ?
C8F N7F C5F 105.3(4) . . ?
C8F N7F Cu5 120.6(4) . . ?
C5F N7F Cu5 133.8(3) . . ?
C6C N6C C30 121.8(5) . . ?
C6C N6C H6C 119.1 . . ?
C30 N6C H6C 119.1 . . ?
N1C C6C N6C 120.7(5) . . ?
N1C C6C C5C 118.4(5) . . ?
N6C C6C C5C 120.9(5) . . ?
N6C C30 C19 109.6(4) . . ?
N6C C30 H30A 109.8 . . ?
C19 C30 H30A 109.8 . . ?
N6C C30 H30B 109.8 . . ?
C19 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C2C N1C C6C 118.0(5) . . ?
C8C N7C C5C 105.3(5) . . ?
C8C N7C Cu5 118.0(4) . . ?
C5C N7C Cu5 136.0(3) . . ?
C8F N9F C4F 107.5(4) . . ?
C8F N9F C16 126.2(4) . . ?
C4F N9F C16 125.0(4) . . ?
C4E N9E C8E 105.8(5) . . ?
C4E N9E C13 127.2(5) . . ?
C8E N9E C13 127.0(5) . . ?
N3E C4E N9E 124.8(5) . . ?
N3E C4E C5E 127.8(5) . . ?
N9E C4E C5E 107.4(5) . . ?
C2E N3E C4E 111.4(5) . . ?
C2F N3F C4F 111.5(5) . . ?
N9F C16 C17 110.5(4) . . ?
N9F C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N9F C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N3F C4F N9F 127.2(5) . . ?
N3F C4F C5F 126.3(5) . . ?
N9F C4F C5F 106.4(5) . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 C28 121.5(5) . . ?
C22 C21 C28 118.4(5) . . ?
C19 C20 C21 118.8(5) . . ?
C19 C20 C29 121.9(5) . . ?
C21 C20 C29 119.3(5) . . ?
C20 C19 C24 121.7(5) . . ?
C20 C19 C30 119.7(5) . . ?
C24 C19 C30 118.4(5) . . ?
C8C N9C C4C 108.3(4) . . ?
C8C N9C C7 123.9(5) . . ?
C4C N9C C7 127.1(5) . . ?
N7C C8C N9C 110.6(5) . . ?
N7C C8C H8C 124.7 . . ?
N9C C8C H8C 124.7 . . ?
C6F N1F C2F 118.4(4) . . ?
N7B C8B N9B 112.1(5) . . ?
N7B C8B H8B 124.0 . . ?
N9B C8B H8B 124.0 . . ?
C4B C5B N7B 108.6(5) . . ?
C4B C5B C6B 116.7(6) . . ?
N7B C5B C6B 134.7(5) . . ?
N3F C2F N1F 128.8(5) . . ?
N3F C2F H2F 115.6 . . ?
N1F C2F H2F 115.6 . . ?
C8B N9B C4B 106.4(5) . . ?
C8B N9B C4 126.9(5) . . ?
C4B N9B C4 126.7(6) . . ?
C4F C5F N7F 108.6(4) . . ?
C4F C5F C6F 116.8(5) . . ?
N7F C5F C6F 134.6(5) . . ?
N7F C8F N9F 112.1(5) . . ?
N7F C8F H8F 124.0 . . ?
N9F C8F H8F 124.0 . . ?
C6F N6F C41 122.2(5) . 2_656 ?
C6F N6F H6F 118.9 . . ?
C41 N6F H6F 118.9 2_656 . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 C26 119.1(5) . . ?
C24 C23 C26 120.7(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1F C6F N6F 118.6(5) . . ?
N1F C6F C5F 118.1(5) . . ?
N6F C6F C5F 123.3(5) . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 C27 119.6(5) . . ?
C21 C22 C27 120.3(5) . . ?
C36 C31 C32 119.9(6) . . ?
C36 C31 C37 119.2(6) . . ?
C32 C31 C37 120.4(5) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C35 C36 121.3(5) . . ?
C34 C35 C41 119.2(5) . . ?
C36 C35 C41 119.3(5) . . ?
O2 C49 H49A 109.5 . . ?
O2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C31 C36 C35 119.2(6) . . ?
C31 C36 C42 120.6(6) . . ?
C35 C36 C42 120.1(5) . . ?
C2D N1D C6D 118.7(5) . . ?
C8D N9D C4D 107.6(5) . . ?
C8D N9D C10 127.5(5) . . ?
C4D N9D C10 124.8(5) . . ?
N3D C4D N9D 126.5(5) . . ?
N3D C4D C5D 128.4(5) . . ?
N9D C4D C5D 105.0(5) . . ?
N1D C2D N3D 129.4(6) . . ?
N1D C2D H2D 115.3 . . ?
N3D C2D H2D 115.3 . . ?
N6D C6D N1D 119.8(5) . . ?
N6D C6D C5D 121.6(5) . . ?
N1D C6D C5D 118.6(5) . . ?
C6E N6E C28 121.9(5) . . ?
C6E N6E H6E 119.1 . . ?
C28 N6E H6E 119.1 . . ?
C19 C24 C23 119.6(5) . . ?
C19 C24 C25 120.9(5) . . ?
C23 C24 C25 119.4(5) . . ?
C16 C17 C18 112.3(5) . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C35 C34 C33 117.3(6) . . ?
C35 C34 C40 121.2(5) . . ?
C33 C34 C40 121.4(5) . . ?
C32 C33 C34 121.8(6) . . ?
C32 C33 C39 117.2(6) . . ?
C34 C33 C39 120.7(6) . . ?
N6D C26 C23 104.6(4) . . ?
N6D C26 H26A 110.8 . . ?
C23 C26 H26A 110.8 . . ?
N6D C26 H26B 110.8 . . ?
C23 C26 H26B 110.8 . . ?
H26A C26 H26B 108.9 . . ?
C33 C32 C31 119.8(5) . . ?
C33 C32 C38 120.9(6) . . ?
C31 C32 C38 119.2(6) . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C2B N3B C4B 110.1(5) . . ?
C2B N1B C6B 118.4(5) . . ?
C6B N6B C37 122.3(5) . . ?
C6B N6B H6B 118.9 . . ?
C37 N6B H6B 118.9 . . ?
C6A N1A C2A 118.9(5) . . ?
N3B C2B N1B 129.7(6) . . ?
N3B C2B H2B 115.1 . . ?
N1B C2B H2B 115.1 . . ?
C4A C5A C6A 116.9(5) . . ?
C4A C5A N7A 108.1(5) . . ?
C6A C5A N7A 135.0(5) . . ?
N3B C4B C5B 127.6(6) . . ?
N3B C4B N9B 125.0(6) . . ?
C5B C4B N9B 107.4(5) . . ?
N6A C6A N1A 119.5(5) . . ?
N6A C6A C5A 122.7(5) . . ?
N1A C6A C5A 117.8(5) . . ?
N3E C2E N1E 127.4(5) . . ?
N3E C2E H2E 116.3 . . ?
N1E C2E H2E 116.3 . . ?
C6D N6D C26 122.0(5) . . ?
C6D N6D H6D 119.0 . . ?
C26 N6D H6D 119.0 . . ?
C8A N9A C4A 106.3(5) . . ?
C8A N9A C1 126.7(5) . . ?
C4A N9A C1 126.9(5) . . ?
N7D C8D N9D 113.0(5) . . ?
N7D C8D H8D 123.5 . . ?
N9D C8D H8D 123.5 . . ?
C6 C5 C4 114.1(6) . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
N9B C4 C5 110.9(5) . . ?
N9B C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
N9B C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C2E N1E C6E 120.8(5) . . ?
N6E C6E N1E 119.4(5) . . ?
N6E C6E C5E 124.4(5) . . ?
N1E C6E C5E 116.2(5) . . ?
N6B C6B N1B 119.7(5) . . ?
N6B C6B C5B 122.7(5) . . ?
N1B C6B C5B 117.6(5) . . ?
N6B C37 C31 105.0(5) . . ?
N6B C37 H37A 110.7 . . ?
C31 C37 H37A 110.7 . . ?
N6B C37 H37B 110.7 . . ?
C31 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
N6E C28 C21 106.0(4) . . ?
N6E C28 H28A 110.5 . . ?
C21 C28 H28A 110.5 . . ?
N6E C28 H28B 110.5 . . ?
C21 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
N6A C39 C33 105.9(5) . . ?
N6A C39 H39A 110.6 . . ?
C33 C39 H39A 110.6 . . ?
N6A C39 H39B 110.6 . . ?
C33 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C6A N6A C39 123.0(5) . . ?
C6A N6A H6A 118.5 . . ?
C39 N6A H6A 118.5 . . ?
C2A N3A C4A 111.6(5) . . ?
N3A C4A C5A 126.9(6) . . ?
N3A C4A N9A 125.4(5) . . ?
C5A C4A N9A 107.6(5) . . ?
N7A C8A N9A 112.6(5) . . ?
N7A C8A H8A 123.7 . . ?
N9A C8A H8A 123.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N9A C1 C2 109.5(5) . . ?
N9A C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N9A C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C14 C13 N9E 113.3(6) . . ?
C14 C13 H13A 108.9 . . ?
N9E C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
N9E C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N7E C8E N9E 112.4(5) . . ?
N7E C8E H8E 123.8 . . ?
N9E C8E H8E 123.8 . . ?
N6F C41 C35 112.1(4) 2_656 . ?
N6F C41 H41A 109.2 2_656 . ?
C35 C41 H41A 109.2 . . ?
N6F C41 H41B 109.2 2_656 . ?
C35 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C4D N3D C2D 109.8(5) . . ?
N9D C10 C11 112.6(6) . . ?
N9D C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N9D C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N7C C5C C4C 110.4(5) . . ?
N7C C5C C6C 133.4(5) . . ?
C4C C5C C6C 116.1(5) . . ?
C2C N3C C4C 111.2(5) . . ?
N3C C4C N9C 128.3(5) . . ?
N3C C4C C5C 126.3(5) . . ?
N9C C4C C5C 105.4(5) . . ?
N3C C2C N1C 129.6(6) . . ?
N3C C2C H2C 115.2 . . ?
N1C C2C H2C 115.2 . . ?
N9C C7 C8 108.9(5) . . ?
N9C C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
N9C C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 C7 113.5(6) . . ?
C9 C8 H8G 108.9 . . ?
C7 C8 H8G 108.9 . . ?
C9 C8 H8H 108.9 . . ?
C7 C8 H8H 108.9 . . ?
H8G C8 H8H 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3A C2A N1A 127.8(6) . . ?
N3A C2A H2A 116.1 . . ?
N1A C2A H2A 116.1 . . ?
Cu2 Cl4 Cu4 81.00(5) . . ?
Cu4 O1 Cu2 108.05(16) . . ?
Cu4 O1 Cu3 109.85(18) . . ?
Cu2 O1 Cu3 107.89(19) . . ?
Cu4 O1 Cu1 107.09(19) . . ?
Cu2 O1 Cu1 109.67(18) . . ?
Cu3 O1 Cu1 114.14(16) . . ?
C12 C11 C10 118.4(8) . . ?
C12 C11 H11A 107.7 . . ?
C10 C11 H11A 107.7 . . ?
C12 C11 H11B 107.7 . . ?
C10 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
C13 C14 C15 111.4(8) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C2 C3 110.7(5) . . ?
C1 C2 H2G 109.5 . . ?
C3 C2 H2G 109.5 . . ?
C1 C2 H2H 109.5 . . ?
C3 C2 H2H 109.5 . . ?
H2G C2 H2H 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
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 O1 1.926(4) . ?
Cu1 N7D 1.999(5) . ?
Cu1 Cl5 2.3571(15) . ?
Cu1 Cl2 2.3881(16) . ?
Cu1 Cl6 2.4863(16) . ?
Cu2 O1 1.919(4) . ?
Cu2 N7A 1.989(5) . ?
Cu2 Cl1 2.3165(19) . ?
Cu2 Cl4 2.3819(18) . ?
Cu2 Cl5 2.4531(17) . ?
Cu3 O1 1.922(4) . ?
Cu3 N7B 2.008(5) . ?
Cu3 Cl3 2.3783(16) . ?
Cu3 Cl6 2.4025(15) . ?
Cu3 Cl1 2.4202(15) . ?
Cu4 O1 1.918(3) . ?
Cu4 N7E 1.983(4) . ?
Cu4 Cl3 2.3564(18) . ?
Cu4 Cl4 2.3985(17) . ?
Cu4 Cl2 2.4111(17) . ?
Cu5 N7F 2.009(4) . ?
Cu5 O2 2.022(4) . ?
Cu5 N7C 2.228(4) . ?
Cu5 Cl7 2.2805(15) . ?
Cu5 Cl8 2.2898(16) . ?
N7A C8A 1.306(7) . ?
N7A C5A 1.414(7) . ?
N7E C8E 1.307(7) . ?
N7E C5E 1.387(7) . ?
N7D C8D 1.330(7) . ?
N7D C5D 1.405(7) . ?
N7B C8B 1.319(7) . ?
N7B C5B 1.410(7) . ?
C5E C4E 1.384(7) . ?
C5E C6E 1.419(7) . ?
C5D C4D 1.394(7) . ?
C5D C6D 1.404(7) . ?
O2 C49 1.418(6) . ?
O2 H2M 0.94(2) . ?
N7F C8F 1.323(7) . ?
N7F C5F 1.397(6) . ?
N6C C6C 1.354(7) . ?
N6C C30 1.481(6) . ?
N6C H6C 0.8600 . ?
C6C N1C 1.354(7) . ?
C6C C5C 1.400(7) . ?
C30 C19 1.531(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
N1C C2C 1.340(7) . ?
N7C C8C 1.351(7) . ?
N7C C5C 1.381(7) . ?
N9F C8F 1.352(7) . ?
N9F C4F 1.363(6) . ?
N9F C16 1.482(6) . ?
N9E C4E 1.357(7) . ?
N9E C8E 1.382(7) . ?
N9E C13 1.473(7) . ?
C4E N3E 1.336(7) . ?
N3E C2E 1.325(7) . ?
N3F C2F 1.321(6) . ?
N3F C4F 1.342(7) . ?
C16 C17 1.528(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C4F C5F 1.387(7) . ?
C21 C20 1.412(8) . ?
C21 C22 1.413(8) . ?
C21 C28 1.517(8) . ?
C20 C19 1.387(7) . ?
C20 C29 1.519(8) . ?
C19 C24 1.390(8) . ?
N9C C8C 1.370(7) . ?
N9C C4C 1.371(7) . ?
N9C C7 1.481(7) . ?
C8C H8C 0.9300 . ?
N1F C6F 1.345(7) . ?
N1F C2F 1.349(7) . ?
C8B N9B 1.363(8) . ?
C8B H8B 0.9300 . ?
C5B C4B 1.362(8) . ?
C5B C6B 1.419(8) . ?
C2F H2F 0.9300 . ?
N9B C4B 1.379(7) . ?
N9B C4 1.484(7) . ?
C5F C6F 1.404(7) . ?
C8F H8F 0.9300 . ?
N6F C6F 1.345(7) . ?
N6F C41 1.476(7) 2_656 ?
N6F H6F 0.8600 . ?
C23 C22 1.392(8) . ?
C23 C24 1.405(8) . ?
C23 C26 1.502(7) . ?
C25 C24 1.521(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C22 C27 1.547(8) . ?
C31 C36 1.387(8) . ?
C31 C32 1.423(9) . ?
C31 C37 1.523(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C42 C36 1.516(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C35 C34 1.413(8) . ?
C35 C36 1.414(8) . ?
C35 C41 1.507(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
N1D C2D 1.317(7) . ?
N1D C6D 1.345(7) . ?
N9D C8D 1.347(8) . ?
N9D C4D 1.394(7) . ?
N9D C10 1.473(8) . ?
C4D N3D 1.327(7) . ?
C2D N3D 1.337(7) . ?
C2D H2D 0.9300 . ?
C6D N6D 1.337(7) . ?
N6E C6E 1.324(6) . ?
N6E C28 1.488(7) . ?
N6E H6E 0.8600 . ?
C17 C18 1.557(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C34 C33 1.415(8) . ?
C34 C40 1.494(9) . ?
C33 C32 1.372(9) . ?
C33 C39 1.535(8) . ?
C26 N6D 1.494(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C32 C38 1.534(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N3B C2B 1.325(7) . ?
N3B C4B 1.358(8) . ?
N1B C2B 1.338(7) . ?
N1B C6B 1.354(7) . ?
N6B C6B 1.322(7) . ?
N6B C37 1.486(7) . ?
N6B H6B 0.8600 . ?
N1A C6A 1.350(7) . ?
N1A C2A 1.352(8) . ?
C2B H2B 0.9300 . ?
C5A C4A 1.362(8) . ?
C5A C6A 1.410(8) . ?
C6A N6A 1.335(7) . ?
C2E N1E 1.340(7) . ?
C2E H2E 0.9300 . ?
N6D H6D 0.8600 . ?
N9A C8A 1.358(7) . ?
N9A C4A 1.369(7) . ?
N9A C1 1.486(7) . ?
C8D H8D 0.9300 . ?
C5 C6 1.514(9) . ?
C5 C4 1.545(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N1E C6E 1.355(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C39 N6A 1.494(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N6A H6A 0.8600 . ?
N3A C2A 1.321(8) . ?
N3A C4A 1.355(7) . ?
C8A H8A 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C1 C2 1.499(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C13 C14 1.439(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C8E H8E 0.9300 . ?
C41 N6F 1.476(7) 2_656 ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C10 C11 1.526(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5C C4C 1.391(7) . ?
N3C C2C 1.305(7) . ?
N3C C4C 1.350(7) . ?
C2C H2C 0.9300 . ?
C7 C8 1.557(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.555(11) . ?
C8 H8G 0.9700 . ?
C8 H8H 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C2A H2A 0.9300 . ?
C11 C12 1.328(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 C15 1.463(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C2 C3 1.521(8) . ?
C2 H2G 0.9700 . ?
C2 H2H 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
