#------------------------------------------------------------------------------
#$Date: 2023-09-07 08:44:46 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/47/4124761.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_4124761
loop_
_publ_author_name
'Dhar, Debanjan'
'Yee, Gereon M.'
'Spaeth, Andrew D.'
'Boyce, David W.'
'Zhang, Hongtu'
'Dereli, Büsra'
'Cramer, Christopher J.'
'Tolman, William B.'
_publ_section_title
;
 Perturbing the Copper(III)-Hydroxide Unit through Ligand Structural
 Variation.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              356
_journal_page_last               368
_journal_paper_doi               10.1021/jacs.5b10985
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C32 H46 Cu N3 O3, Na +, 2(C H4 O)'
_chemical_formula_sum            'C34 H54 Cu N3 Na O5'
_chemical_formula_weight         671.34
_chemical_name_common            14105f
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.5450(10)
_cell_angle_beta                 106.0210(10)
_cell_angle_gamma                102.9850(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5650(5)
_cell_length_b                   13.5339(6)
_cell_length_c                   14.0295(6)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.25
_cell_volume                     1857.31(15)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX II, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21416
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.9388
_exptl_absorpt_correction_T_min  0.8827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.918
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         16242
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0819P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                14602
_reflns_number_total             16242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b10985_si_001.cif
_cod_data_source_block           '[Na][pipMeLCuOH]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4124756--4124761.cif.

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C68 H108 Cu2 N6 Na2 O10'
_cod_original_formula_weight         1342.69
_cod_original_formula_moiety         'C67 H104 Cu2 N6 Na2 O9, C H4 O'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1857.31(14)
_cod_database_code               4124761
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.68822(3) 0.93598(2) -0.07365(2) 0.02141(9) Uani 1 1 d . . .
N1 N 0.6954(3) 0.7953(2) -0.05308(19) 0.0247(5) Uani 1 1 d . . .
O1 O 0.7589(4) 0.69710(19) 0.07116(19) 0.0486(8) Uani 1 1 d . . .
C1 C 0.7410(4) 0.7784(3) 0.0407(3) 0.0329(8) Uani 1 1 d . . .
Na1 Na 0.52601(15) 0.77565(10) -0.34583(10) 0.0342(3) Uani 1 1 d D . .
O2 O 0.7393(3) 1.21871(18) 0.07063(18) 0.0387(6) Uani 1 1 d . . .
C2 C 0.7865(5) 0.8745(3) 0.1201(3) 0.0358(10) Uani 1 1 d . . .
H2A H 0.7569 0.8559 0.1796 0.043 Uiso 1 1 calc R . .
N2 N 0.7173(3) 0.9531(2) 0.0767(2) 0.0296(6) Uani 1 1 d . . .
Cu2 Cu 0.23846(3) 0.63169(2) -0.59636(2) 0.02308(10) Uani 1 1 d . . .
Na2 Na 0.71677(15) 1.28622(12) 0.21578(11) 0.0406(3) Uani 1 1 d D . .
N3 N 0.7101(3) 1.0844(2) -0.0526(2) 0.0231(5) Uani 1 1 d . . .
O3 O 0.6244(3) 0.90801(19) -0.21486(18) 0.0372(6) Uani 1 1 d D . .
C3 C 0.9405(5) 0.9103(3) 0.1523(3) 0.0471(10) Uani 1 1 d . . .
H3A H 0.9793 0.8592 0.1891 0.057 Uiso 1 1 calc R . .
H3B H 0.9718 0.9151 0.0921 0.057 Uiso 1 1 calc R . .
C4 C 0.9922(5) 1.0133(3) 0.2184(3) 0.0590(14) Uani 1 1 d . . .
H4A H 1.0930 1.0335 0.2419 0.071 Uiso 1 1 calc R . .
H4B H 0.9585 1.0108 0.2777 0.071 Uiso 1 1 calc R . .
N4 N 0.3188(3) 0.7626(2) -0.6315(2) 0.0328(6) Uani 1 1 d . . .
O4 O 0.3009(4) 0.8581(2) -0.7617(2) 0.0607(10) Uani 1 1 d . . .
C5 C 0.9374(5) 1.0900(3) 0.1538(4) 0.0537(13) Uani 1 1 d . . .
H5A H 0.9730 1.1599 0.1929 0.064 Uiso 1 1 calc R . .
H5B H 0.9700 1.0903 0.0940 0.064 Uiso 1 1 calc R . .
N5 N 0.0901(3) 0.6265(2) -0.7264(2) 0.0272(6) Uani 1 1 d . . .
O5 O -0.0679(3) 0.37420(19) -0.69477(18) 0.0358(6) Uani 1 1 d . . .
C6 C 0.7831(5) 1.0624(3) 0.1205(3) 0.0386(9) Uani 1 1 d . . .
H6A H 0.7518 1.0791 0.1794 0.046 Uiso 1 1 calc R . .
N6 N 0.1264(3) 0.4938(2) -0.60058(19) 0.0226(5) Uani 1 1 d . . .
O6 O 0.3634(3) 0.6526(2) -0.46620(18) 0.0350(6) Uani 1 1 d D . .
C7 C 0.7375(4) 1.1297(2) 0.0411(2) 0.0287(7) Uani 1 1 d . . .
C8 C 0.6628(4) 0.7128(2) -0.1323(2) 0.0272(7) Uani 1 1 d . . .
C9 C 0.5329(5) 0.6424(3) -0.1626(3) 0.0345(8) Uani 1 1 d . . .
C10 C 0.5048(5) 0.5671(3) -0.2437(3) 0.0417(9) Uani 1 1 d . . .
H10A H 0.4179 0.5193 -0.2656 0.050 Uiso 1 1 calc R . .
C11 C 0.5973(5) 0.5587(3) -0.2937(3) 0.0492(11) Uani 1 1 d . . .
H11A H 0.5747 0.5052 -0.3483 0.059 Uiso 1 1 calc R . .
C12 C 0.7244(5) 0.6288(3) -0.2641(3) 0.0438(9) Uani 1 1 d . . .
H12A H 0.7881 0.6231 -0.2992 0.053 Uiso 1 1 calc R . .
C13 C 0.7596(4) 0.7069(3) -0.1839(3) 0.0307(8) Uani 1 1 d . . .
C14 C 0.8991(4) 0.7804(3) -0.1492(3) 0.0409(9) Uani 1 1 d . . .
H14A H 0.8935 0.8400 -0.1051 0.049 Uiso 1 1 calc R . .
C15 C 1.0034(6) 0.7335(6) -0.0863(5) 0.091(2) Uani 1 1 d . . .
H15A H 0.9715 0.7064 -0.0319 0.137 Uiso 1 1 calc R . .
H15B H 1.0899 0.7858 -0.0578 0.137 Uiso 1 1 calc R . .
H15C H 1.0166 0.6775 -0.1282 0.137 Uiso 1 1 calc R . .
C16 C 0.9451(6) 0.8234(4) -0.2366(4) 0.0685(15) Uani 1 1 d . . .
H16A H 0.8768 0.8551 -0.2752 0.103 Uiso 1 1 calc R . .
H16B H 0.9551 0.7674 -0.2804 0.103 Uiso 1 1 calc R . .
H16C H 1.0327 0.8749 -0.2095 0.103 Uiso 1 1 calc R . .
C17 C 0.4310(5) 0.6531(4) -0.1102(3) 0.0506(11) Uani 1 1 d . . .
H17A H 0.4823 0.6822 -0.0385 0.061 Uiso 1 1 calc R . .
C18 C 0.3534(5) 0.7305(5) -0.1548(5) 0.0695(16) Uani 1 1 d . . .
H18A H 0.4188 0.7947 -0.1546 0.104 Uiso 1 1 calc R . .
H18B H 0.2951 0.7440 -0.1144 0.104 Uiso 1 1 calc R . .
H18C H 0.2970 0.7022 -0.2238 0.104 Uiso 1 1 calc R . .
C19 C 0.3256(8) 0.5521(5) -0.1108(5) 0.096(3) Uani 1 1 d . . .
H19A H 0.3737 0.5007 -0.0863 0.144 Uiso 1 1 calc R . .
H19B H 0.2655 0.5264 -0.1794 0.144 Uiso 1 1 calc R . .
H19C H 0.2712 0.5655 -0.0673 0.144 Uiso 1 1 calc R . .
C20 C 0.6839(3) 1.1462(2) -0.1304(2) 0.0228(6) Uani 1 1 d . A .
C21 C 0.7860(3) 1.1809(3) -0.1739(3) 0.0295(7) Uani 1 1 d . . .
C22 C 0.7582(4) 1.2381(3) -0.2537(3) 0.0365(8) Uani 1 1 d . A .
H22A H 0.8266 1.2624 -0.2844 0.044 Uiso 1 1 calc R . .
C23 C 0.6335(4) 1.2588(3) -0.2872(3) 0.0384(8) Uani 1 1 d . . .
H23A H 0.6160 1.2973 -0.3410 0.046 Uiso 1 1 calc R A .
C24 C 0.5342(4) 1.2243(3) -0.2435(3) 0.0339(8) Uani 1 1 d . A .
H24A H 0.4484 1.2395 -0.2674 0.041 Uiso 1 1 calc R . .
C25 C 0.5562(3) 1.1671(3) -0.1646(2) 0.0276(7) Uani 1 1 d . . .
C26 C 0.4448(3) 1.1310(3) -0.1178(3) 0.0344(8) Uani 1 1 d . A .
H26A H 0.4835 1.0987 -0.0585 0.041 Uiso 1 1 calc R . .
C27 C 0.3955(5) 1.2197(4) -0.0803(4) 0.0520(11) Uani 1 1 d . . .
H27A H 0.4730 1.2711 -0.0335 0.078 Uiso 1 1 calc R A .
H27B H 0.3283 1.1941 -0.0460 0.078 Uiso 1 1 calc R . .
H27C H 0.3534 1.2511 -0.1373 0.078 Uiso 1 1 calc R . .
C28 C 0.3278(5) 1.0492(4) -0.1914(4) 0.0599(13) Uani 1 1 d . . .
H28A H 0.3625 0.9928 -0.2132 0.090 Uiso 1 1 calc R A .
H28B H 0.2865 1.0792 -0.2498 0.090 Uiso 1 1 calc R . .
H28C H 0.2590 1.0229 -0.1586 0.090 Uiso 1 1 calc R . .
C32 C 0.5765(5) 0.9276(3) 0.0836(3) 0.0412(9) Uani 1 1 d . . .
H32A H 0.5795 0.9333 0.1543 0.062 Uiso 1 1 calc R . .
H32B H 0.5292 0.8574 0.0502 0.062 Uiso 1 1 calc R . .
H32C H 0.5277 0.9754 0.0509 0.062 Uiso 1 1 calc R . .
C33 C 0.2632(4) 0.7807(3) -0.7241(3) 0.0391(9) Uani 1 1 d . . .
C34 C 0.1505(4) 0.6906(3) -0.7914(3) 0.0336(9) Uani 1 1 d . . .
H34A H 0.0785 0.7179 -0.8355 0.040 Uiso 1 1 calc R . .
C35 C 0.2116(5) 0.6328(3) -0.8567(3) 0.0418(9) Uani 1 1 d . . .
H35A H 0.2388 0.6767 -0.9046 0.050 Uiso 1 1 calc R . .
H35B H 0.2947 0.6179 -0.8138 0.050 Uiso 1 1 calc R . .
C36 C 0.1134(6) 0.5336(3) -0.9142(3) 0.0499(11) Uani 1 1 d . . .
H36A H 0.1538 0.4996 -0.9589 0.060 Uiso 1 1 calc R . .
H36B H 0.0279 0.5466 -0.9555 0.060 Uiso 1 1 calc R . .
C37 C 0.0852(5) 0.4669(3) -0.8366(3) 0.0427(9) Uani 1 1 d . . .
H37A H 0.1718 0.4557 -0.7952 0.051 Uiso 1 1 calc R . .
H37B H 0.0242 0.3992 -0.8711 0.051 Uiso 1 1 calc R . .
C38 C 0.0184(4) 0.5169(3) -0.7684(2) 0.0310(7) Uani 1 1 d . . .
H38A H -0.0784 0.5122 -0.8069 0.037 Uiso 1 1 calc R . .
C39 C 0.0208(3) 0.4561(3) -0.6811(2) 0.0279(7) Uani 1 1 d . . .
C40 C 0.4331(4) 0.8379(3) -0.5665(3) 0.0426(10) Uani 1 1 d . . .
C41 C 0.4107(6) 0.9234(3) -0.5143(3) 0.0557(14) Uani 1 1 d . . .
C42 C 0.5259(7) 0.9930(4) -0.4470(3) 0.0675(17) Uani 1 1 d . . .
H42A H 0.5146 1.0507 -0.4103 0.081 Uiso 1 1 calc R . .
C43 C 0.6546(7) 0.9798(5) -0.4328(4) 0.081(2) Uani 1 1 d . . .
H43A H 0.7311 1.0290 -0.3880 0.097 Uiso 1 1 calc R . .
C44 C 0.6723(5) 0.8975(5) -0.4821(4) 0.0712(18) Uani 1 1 d . . .
H44A H 0.7622 0.8897 -0.4705 0.085 Uiso 1 1 calc R . .
C45 C 0.5627(5) 0.8212(4) -0.5512(3) 0.0504(12) Uani 1 1 d . . .
C46 C 0.5839(5) 0.7320(5) -0.6080(4) 0.0631(14) Uani 1 1 d . . .
H46A H 0.4925 0.6815 -0.6324 0.076 Uiso 1 1 calc R . .
C47 C 0.6224(9) 0.7533(7) -0.7009(5) 0.105(3) Uani 1 1 d . . .
H47A H 0.5585 0.7869 -0.7419 0.157 Uiso 1 1 calc R . .
H47B H 0.6191 0.6886 -0.7394 0.157 Uiso 1 1 calc R . .
H47C H 0.7150 0.7982 -0.6821 0.157 Uiso 1 1 calc R . .
C48 C 0.6804(9) 0.6740(8) -0.5444(6) 0.107(3) Uani 1 1 d . . .
H48A H 0.6494 0.6552 -0.4870 0.160 Uiso 1 1 calc R . .
H48B H 0.7734 0.7186 -0.5202 0.160 Uiso 1 1 calc R . .
H48C H 0.6792 0.6119 -0.5859 0.160 Uiso 1 1 calc R . .
C49 C 0.2690(6) 0.9359(3) -0.5265(4) 0.0602(14) Uani 1 1 d . . .
H49A H 0.2138 0.9077 -0.5976 0.072 Uiso 1 1 calc R . .
C50 C 0.2037(7) 0.8735(5) -0.4614(5) 0.0730(17) Uani 1 1 d . . .
H50A H 0.1125 0.8836 -0.4695 0.110 Uiso 1 1 calc R . .
H50B H 0.2593 0.8951 -0.3912 0.110 Uiso 1 1 calc R . .
H50C H 0.1963 0.8008 -0.4810 0.110 Uiso 1 1 calc R . .
C51 C 0.2634(9) 1.0469(4) -0.5087(5) 0.087(2) Uani 1 1 d . . .
H51A H 0.1689 1.0494 -0.5176 0.130 Uiso 1 1 calc R . .
H51B H 0.2982 1.0847 -0.5568 0.130 Uiso 1 1 calc R . .
H51C H 0.3195 1.0781 -0.4403 0.130 Uiso 1 1 calc R . .
C52 C 0.1477(3) 0.4336(2) -0.5205(2) 0.0228(6) Uani 1 1 d . . .
C53 C 0.2476(3) 0.3779(2) -0.5124(2) 0.0249(6) Uani 1 1 d . . .
C54 C 0.2729(4) 0.3236(3) -0.4318(3) 0.0316(7) Uani 1 1 d . . .
H54A H 0.3394 0.2854 -0.4248 0.038 Uiso 1 1 calc R . .
C55 C 0.2024(4) 0.3242(3) -0.3612(3) 0.0372(8) Uani 1 1 d . . .
H55A H 0.2219 0.2879 -0.3059 0.045 Uiso 1 1 calc R . .
C56 C 0.1045(4) 0.3776(3) -0.3725(3) 0.0333(7) Uani 1 1 d . . .
H56A H 0.0556 0.3768 -0.3249 0.040 Uiso 1 1 calc R . .
C57 C 0.0747(3) 0.4329(2) -0.4514(2) 0.0260(6) Uani 1 1 d . . .
C58 C -0.0328(3) 0.4932(3) -0.4620(3) 0.0320(7) Uani 1 1 d . . .
H58A H -0.0669 0.5004 -0.5344 0.038 Uiso 1 1 calc R . .
C59 C -0.1561(4) 0.4381(4) -0.4305(4) 0.0564(12) Uani 1 1 d . . .
H59A H -0.2222 0.4797 -0.4387 0.085 Uiso 1 1 calc R . .
H59B H -0.1253 0.4286 -0.3601 0.085 Uiso 1 1 calc R . .
H59C H -0.1991 0.3712 -0.4727 0.085 Uiso 1 1 calc R . .
C60 C 0.0294(4) 0.6002(3) -0.4026(4) 0.0503(10) Uani 1 1 d . . .
H60A H -0.0411 0.6378 -0.4101 0.075 Uiso 1 1 calc R . .
H60B H 0.1019 0.6365 -0.4279 0.075 Uiso 1 1 calc R . .
H60C H 0.0677 0.5954 -0.3316 0.075 Uiso 1 1 calc R . .
C61 C 0.3174(3) 0.3719(3) -0.5929(2) 0.0284(7) Uani 1 1 d . . .
H61A H 0.3233 0.4375 -0.6217 0.034 Uiso 1 1 calc R . .
C62 C 0.2308(4) 0.2847(3) -0.6768(3) 0.0432(9) Uani 1 1 d . . .
H62A H 0.2754 0.2815 -0.7292 0.065 Uiso 1 1 calc R . .
H62B H 0.1408 0.2968 -0.7053 0.065 Uiso 1 1 calc R . .
H62C H 0.2205 0.2197 -0.6499 0.065 Uiso 1 1 calc R . .
C63 C 0.4626(4) 0.3588(4) -0.5535(3) 0.0474(10) Uani 1 1 d . . .
H63A H 0.5173 0.4149 -0.4991 0.071 Uiso 1 1 calc R . .
H63B H 0.5039 0.3601 -0.6081 0.071 Uiso 1 1 calc R . .
H63C H 0.4591 0.2931 -0.5282 0.071 Uiso 1 1 calc R . .
C64 C -0.0078(4) 0.6748(3) -0.6938(3) 0.0360(8) Uani 1 1 d . . .
H64A H -0.0835 0.6756 -0.7525 0.054 Uiso 1 1 calc R . .
H64B H 0.0388 0.7452 -0.6606 0.054 Uiso 1 1 calc R . .
H64C H -0.0432 0.6352 -0.6469 0.054 Uiso 1 1 calc R . .
O7 O 0.6088(4) 1.4113(3) 0.1698(3) 0.0704(10) Uani 1 1 d D . .
H7A H 0.6641 1.4609 0.1588 0.106 Uiso 1 1 calc R . .
C65 C 0.4873(7) 1.4380(8) 0.1661(6) 0.115(3) Uani 1 1 d D . .
H65A H 0.4882 1.5028 0.1393 0.172 Uiso 1 1 calc R . .
H65B H 0.4786 1.4461 0.2339 0.172 Uiso 1 1 calc R . .
H65C H 0.4100 1.3839 0.1227 0.172 Uiso 1 1 calc R . .
O9 O 0.8586(6) 1.1959(5) 0.3625(4) 0.118(2) Uani 1 1 d D . .
H9A H 0.9108 1.2550 0.3720 0.177 Uiso 1 1 calc R . .
C67 C 0.8967(10) 1.1484(6) 0.4466(5) 0.107(3) Uani 1 1 d D . .
H67A H 0.9868 1.1364 0.4536 0.160 Uiso 1 1 calc R . .
H67B H 0.8299 1.0827 0.4387 0.160 Uiso 1 1 calc R . .
H67C H 0.9003 1.1926 0.5066 0.160 Uiso 1 1 calc R . .
O10 O -0.2811(5) 0.4979(2) -0.9638(3) 0.0692(11) Uani 1 1 d . . .
H10B H -0.3048 0.5525 -0.9730 0.104 Uiso 1 1 calc R . .
C68 C -0.2818(5) 0.4473(3) -1.0558(4) 0.0547(12) Uani 1 1 d . . .
H68A H -0.3299 0.4780 -1.1110 0.082 Uiso 1 1 calc R . .
H68B H -0.3283 0.3745 -1.0635 0.082 Uiso 1 1 calc R . .
H68C H -0.1878 0.4543 -1.0567 0.082 Uiso 1 1 calc R . .
C29 C 0.9269(4) 1.1637(3) -0.1328(3) 0.0417(9) Uani 0.70(4) 1 d PD A 1
H29A H 0.9143 1.1019 -0.0983 0.050 Uiso 0.70(4) 1 calc PR A 1
C30 C 0.9896(5) 1.1363(5) -0.2161(4) 0.0643(14) Uani 0.70(4) 1 d P A 1
H30A H 1.0799 1.1259 -0.1852 0.096 Uiso 0.70(4) 1 calc PR A 1
H30B H 0.9979 1.1925 -0.2558 0.096 Uiso 0.70(4) 1 calc PR A 1
H30C H 0.9304 1.0733 -0.2598 0.096 Uiso 0.70(4) 1 calc PR A 1
C31 C 1.0194(12) 1.2515(12) -0.0523(17) 0.087(6) Uani 0.70(4) 1 d PD A 1
H31A H 0.9733 1.2645 -0.0026 0.131 Uiso 0.70(4) 1 calc PR A 1
H31B H 1.0406 1.3132 -0.0830 0.131 Uiso 0.70(4) 1 calc PR A 1
H31C H 1.1040 1.2334 -0.0193 0.131 Uiso 0.70(4) 1 calc PR A 1
C29' C 0.9269(4) 1.1637(3) -0.1328(3) 0.0417(9) Uani 0.30(4) 1 d PD A 2
H29B H 0.9325 1.1164 -0.0814 0.050 Uiso 0.30(4) 1 calc PR A 2
C30' C 0.9896(5) 1.1363(5) -0.2161(4) 0.0643(14) Uani 0.30(4) 1 d P A 2
H30D H 0.9379 1.0684 -0.2537 0.096 Uiso 0.30(4) 1 calc PR A 2
H30E H 1.0847 1.1358 -0.1854 0.096 Uiso 0.30(4) 1 calc PR A 2
H30F H 0.9857 1.1875 -0.2617 0.096 Uiso 0.30(4) 1 calc PR A 2
C31' C 1.024(3) 1.2700(12) -0.094(3) 0.087(6) Uani 0.30(4) 1 d PD A 2
H31D H 1.0021 1.3027 -0.0382 0.131 Uiso 0.30(4) 1 calc PR A 2
H31E H 1.0153 1.3119 -0.1483 0.131 Uiso 0.30(4) 1 calc PR A 2
H31F H 1.1182 1.2637 -0.0712 0.131 Uiso 0.30(4) 1 calc PR A 2
O8 O 0.6557(17) 1.1821(11) 0.3206(12) 0.0831(17) Uani 0.297(7) 1 d PD B 1
H8A H 0.7314 1.1681 0.3397 0.125 Uiso 0.297(7) 1 calc PR B 1
C66 C 0.550(3) 1.0927(16) 0.309(3) 0.128(5) Uani 0.297(7) 1 d PD B 1
H66A H 0.5582 1.0685 0.3741 0.191 Uiso 0.297(7) 1 calc PR B 1
H66B H 0.5566 1.0391 0.2609 0.191 Uiso 0.297(7) 1 calc PR B 1
H66C H 0.4614 1.1085 0.2847 0.191 Uiso 0.297(7) 1 calc PR B 1
O8' O 0.5393(7) 1.1564(5) 0.2406(5) 0.0831(17) Uani 0.703(7) 1 d PD B 2
H8'A H 0.6213 1.1777 0.2431 0.125 Uiso 0.703(7) 1 calc PR B 2
C66' C 0.5320(19) 1.1190(9) 0.3310(8) 0.128(5) Uani 0.703(7) 1 d PD B 2
H66D H 0.4475 1.0650 0.3178 0.191 Uiso 0.703(7) 1 calc PR B 2
H66E H 0.5334 1.1753 0.3801 0.191 Uiso 0.703(7) 1 calc PR B 2
H66F H 0.6103 1.0909 0.3577 0.191 Uiso 0.703(7) 1 calc PR B 2
H6C H 0.362(4) 0.5941(5) -0.4501(19) 0.053(14) Uiso 1 1 d D . .
H3C H 0.638(5) 0.9643(5) -0.2365(7) 0.056(15) 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'
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'
Na Na 0.0362 0.0249 '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'
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_3
O3 Cu1 N3 100.47(11) .
O3 Cu1 N1 95.88(11) .
N3 Cu1 N1 163.34(11) .
O3 Cu1 N2 168.43(14) .
N3 Cu1 N2 82.69(11) .
N1 Cu1 N2 81.88(11) .
C1 N1 C8 118.5(3) .
C1 N1 Cu1 117.4(2) .
C8 N1 Cu1 124.0(2) .
O1 C1 N1 128.6(3) .
O1 C1 C2 116.8(3) .
N1 C1 C2 114.5(3) .
O6 Na1 O3 160.72(12) .
O6 Na1 C45 73.05(11) .
O3 Na1 C45 116.18(13) .
O6 Na1 C44 99.46(13) .
O3 Na1 C44 91.32(15) .
C45 Na1 C44 26.46(13) .
C7 O2 Na2 129.9(2) .
N2 C2 C3 113.7(3) .
N2 C2 C1 108.4(3) .
C3 C2 C1 108.5(3) .
N2 C2 H2A 108.7 .
C3 C2 H2A 108.7 .
C1 C2 H2A 108.7 .
C32 N2 C6 108.5(3) .
C32 N2 C2 108.5(3) .
C6 N2 C2 117.5(3) .
C32 N2 Cu1 103.1(2) .
C6 N2 Cu1 109.3(2) .
C2 N2 Cu1 109.0(2) .
O6 Cu2 N4 95.49(11) .
O6 Cu2 N6 100.57(10) .
N4 Cu2 N6 163.84(11) .
O6 Cu2 N5 170.32(12) .
N4 Cu2 N5 82.03(12) .
N6 Cu2 N5 82.40(11) .
O2 Na2 O5 103.77(12) 1_666
C7 N3 C20 117.0(3) .
C7 N3 Cu1 117.2(2) .
C20 N3 Cu1 125.4(2) .
Cu1 O3 Na1 142.20(14) .
Cu1 O3 H3C 107.6(6) .
Na1 O3 H3C 110.2(6) .
C4 C3 C2 111.6(4) .
C4 C3 H3A 109.3 .
C2 C3 H3A 109.3 .
C4 C3 H3B 109.3 .
C2 C3 H3B 109.3 .
H3A C3 H3B 108.0 .
C3 C4 C5 106.3(3) .
C3 C4 H4A 110.5 .
C5 C4 H4A 110.5 .
C3 C4 H4B 110.5 .
C5 C4 H4B 110.5 .
H4A C4 H4B 108.7 .
C33 N4 C40 118.5(3) .
C33 N4 Cu2 117.0(3) .
C40 N4 Cu2 124.5(2) .
C6 C5 C4 111.1(4) .
C6 C5 H5A 109.4 .
C4 C5 H5A 109.4 .
C6 C5 H5B 109.4 .
C4 C5 H5B 109.4 .
H5A C5 H5B 108.0 .
C34 N5 C64 109.3(3) .
C34 N5 C38 117.6(3) .
C64 N5 C38 107.7(3) .
C34 N5 Cu2 108.7(2) .
C64 N5 Cu2 103.9(2) .
C38 N5 Cu2 108.78(19) .
C39 O5 Na2 144.8(2) 1_444
N2 C6 C5 114.6(3) .
N2 C6 C7 108.6(3) .
C5 C6 C7 107.4(3) .
N2 C6 H6A 108.7 .
C5 C6 H6A 108.7 .
C7 C6 H6A 108.7 .
C39 N6 C52 118.2(3) .
C39 N6 Cu2 117.2(2) .
C52 N6 Cu2 124.6(2) .
Cu2 O6 Na1 142.99(13) .
Cu2 O6 H6C 106.0(7) .
Na1 O6 H6C 110.7(6) .
O2 C7 N3 128.4(3) .
O2 C7 C6 117.9(3) .
N3 C7 C6 113.5(3) .
C9 C8 C13 121.1(3) .
C9 C8 N1 120.2(3) .
C13 C8 N1 118.6(3) .
C10 C9 C8 117.4(4) .
C10 C9 C17 122.6(4) .
C8 C9 C17 120.0(3) .
C11 C10 C9 122.6(4) .
C11 C10 H10A 118.7 .
C9 C10 H10A 118.7 .
C10 C11 C12 119.7(3) .
C10 C11 H11A 120.1 .
C12 C11 H11A 120.1 .
C13 C12 C11 120.9(4) .
C13 C12 H12A 119.5 .
C11 C12 H12A 119.5 .
C12 C13 C8 118.2(4) .
C12 C13 C14 121.0(4) .
C8 C13 C14 120.7(3) .
C15 C14 C13 111.6(4) .
C15 C14 C16 111.1(4) .
C13 C14 C16 112.9(4) .
C15 C14 H14A 106.9 .
C13 C14 H14A 106.9 .
C16 C14 H14A 106.9 .
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 .
C14 C16 H16A 109.5 .
C14 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C14 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C9 C17 C18 109.9(4) .
C9 C17 C19 115.7(5) .
C18 C17 C19 108.7(5) .
C9 C17 H17A 107.4 .
C18 C17 H17A 107.4 .
C19 C17 H17A 107.4 .
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 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C17 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C21 C20 C25 121.2(3) .
C21 C20 N3 118.3(3) .
C25 C20 N3 120.5(3) .
C20 C21 C22 118.4(3) .
C20 C21 C29 121.1(3) .
C22 C21 C29 120.4(3) .
C23 C22 C21 120.7(4) .
C23 C22 H22A 119.7 .
C21 C22 H22A 119.7 .
C24 C23 C22 120.2(4) .
C24 C23 H23A 119.9 .
C22 C23 H23A 119.9 .
C23 C24 C25 121.4(3) .
C23 C24 H24A 119.3 .
C25 C24 H24A 119.3 .
C24 C25 C20 118.2(3) .
C24 C25 C26 119.9(3) .
C20 C25 C26 121.9(3) .
C25 C26 C28 110.3(3) .
C25 C26 C27 111.9(3) .
C28 C26 C27 111.5(3) .
C25 C26 H26A 107.7 .
C28 C26 H26A 107.7 .
C27 C26 H26A 107.7 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
N2 C32 H32A 109.5 .
N2 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
N2 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
O4 C33 N4 126.9(4) .
O4 C33 C34 118.4(3) .
N4 C33 C34 114.4(3) .
N5 C34 C35 113.2(3) .
N5 C34 C33 108.2(3) .
C35 C34 C33 108.5(4) .
N5 C34 H34A 109.0 .
C35 C34 H34A 109.0 .
C33 C34 H34A 109.0 .
C36 C35 C34 112.2(4) .
C36 C35 H35A 109.2 .
C34 C35 H35A 109.2 .
C36 C35 H35B 109.2 .
C34 C35 H35B 109.2 .
H35A C35 H35B 107.9 .
C35 C36 C37 106.4(3) .
C35 C36 H36A 110.4 .
C37 C36 H36A 110.4 .
C35 C36 H36B 110.4 .
C37 C36 H36B 110.4 .
H36A C36 H36B 108.6 .
C36 C37 C38 111.2(3) .
C36 C37 H37A 109.4 .
C38 C37 H37A 109.4 .
C36 C37 H37B 109.4 .
C38 C37 H37B 109.4 .
H37A C37 H37B 108.0 .
N5 C38 C39 108.2(3) .
N5 C38 C37 113.8(3) .
C39 C38 C37 107.1(3) .
N5 C38 H38A 109.2 .
C39 C38 H38A 109.2 .
C37 C38 H38A 109.2 .
O5 C39 N6 126.9(3) .
O5 C39 C38 118.3(3) .
N6 C39 C38 114.5(3) .
C45 C40 C41 122.4(4) .
C45 C40 N4 118.6(4) .
C41 C40 N4 118.9(4) .
C42 C41 C40 116.9(6) .
C42 C41 C49 121.5(5) .
C40 C41 C49 121.5(4) .
C43 C42 C41 121.7(6) .
C43 C42 H42A 119.1 .
C41 C42 H42A 119.1 .
C44 C43 C42 120.0(5) .
C44 C43 H43A 120.0 .
C42 C43 H43A 120.0 .
C43 C44 C45 123.1(6) .
C43 C44 Na1 84.4(3) .
C45 C44 Na1 76.0(2) .
C43 C44 H44A 118.4 .
C45 C44 H44A 118.4 .
Na1 C44 H44A 110.9 .
C40 C45 C44 115.8(5) .
C40 C45 C46 121.4(4) .
C44 C45 C46 122.7(5) .
C40 C45 Na1 82.0(2) .
C44 C45 Na1 77.6(3) .
C46 C45 Na1 112.2(3) .
C45 C46 C47 115.0(5) .
C45 C46 C48 115.2(5) .
C47 C46 C48 110.2(6) .
C45 C46 H46A 105.1 .
C47 C46 H46A 105.1 .
C48 C46 H46A 105.1 .
C46 C47 H47A 109.5 .
C46 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C46 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C46 C48 H48A 109.5 .
C46 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C46 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C50 C49 C41 110.7(4) .
C50 C49 C51 110.9(5) .
C41 C49 C51 113.8(5) .
C50 C49 H49A 107.0 .
C41 C49 H49A 107.0 .
C51 C49 H49A 107.0 .
C49 C50 H50A 109.5 .
C49 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C49 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
C49 C51 H51A 109.5 .
C49 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
C49 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
C57 C52 C53 121.4(3) .
C57 C52 N6 120.7(3) .
C53 C52 N6 117.9(3) .
C54 C53 C52 117.8(3) .
C54 C53 C61 121.4(3) .
C52 C53 C61 120.7(3) .
C55 C54 C53 121.3(3) .
C55 C54 H54A 119.4 .
C53 C54 H54A 119.4 .
C56 C55 C54 119.3(3) .
C56 C55 H55A 120.4 .
C54 C55 H55A 120.4 .
C55 C56 C57 122.0(3) .
C55 C56 H56A 119.0 .
C57 C56 H56A 119.0 .
C56 C57 C52 118.3(3) .
C56 C57 C58 121.4(3) .
C52 C57 C58 120.4(3) .
C60 C58 C57 110.6(3) .
C60 C58 C59 110.4(4) .
C57 C58 C59 112.5(3) .
C60 C58 H58A 107.7 .
C57 C58 H58A 107.7 .
C59 C58 H58A 107.7 .
C58 C59 H59A 109.5 .
C58 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C58 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C58 C60 H60A 109.5 .
C58 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C58 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
C53 C61 C62 109.5(3) .
C53 C61 C63 113.6(3) .
C62 C61 C63 110.0(3) .
C53 C61 H61A 107.8 .
C62 C61 H61A 107.8 .
C63 C61 H61A 107.8 .
C61 C62 H62A 109.5 .
C61 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C61 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C61 C63 H63A 109.5 .
C61 C63 H63B 109.5 .
H63A C63 H63B 109.5 .
C61 C63 H63C 109.5 .
H63A C63 H63C 109.5 .
H63B C63 H63C 109.5 .
N5 C64 H64A 109.5 .
N5 C64 H64B 109.5 .
H64A C64 H64B 109.5 .
N5 C64 H64C 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
C65 O7 H7A 109.5 .
O7 C65 H65A 109.5 .
O7 C65 H65B 109.5 .
H65A C65 H65B 109.5 .
O7 C65 H65C 109.5 .
H65A C65 H65C 109.5 .
H65B C65 H65C 109.5 .
C67 O9 H9A 109.5 .
O9 C67 H67A 109.5 .
O9 C67 H67B 109.5 .
H67A C67 H67B 109.5 .
O9 C67 H67C 109.5 .
H67A C67 H67C 109.5 .
H67B C67 H67C 109.5 .
C68 O10 H10B 109.5 .
O10 C68 H68A 109.5 .
O10 C68 H68B 109.5 .
H68A C68 H68B 109.5 .
O10 C68 H68C 109.5 .
H68A C68 H68C 109.5 .
H68B C68 H68C 109.5 .
C31 C29 C21 111.1(5) .
C31 C29 C30 114.0(9) .
C21 C29 C30 113.1(3) .
C31 C29 H29A 106.0 .
C21 C29 H29A 106.0 .
C30 C29 H29A 106.0 .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C29 C31 H31A 109.5 .
C29 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C29 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
H31D C31' H31E 109.5 .
H31D C31' H31F 109.5 .
H31E C31' H31F 109.5 .
C66 O8 H8A 109.5 .
O8 C66 H66A 109.5 .
O8 C66 H66B 109.5 .
H66A C66 H66B 109.5 .
O8 C66 H66C 109.5 .
H66A C66 H66C 109.5 .
H66B C66 H66C 109.5 .
C66' O8' H8'A 109.5 .
O8' C66' H66D 109.5 .
O8' C66' H66E 109.5 .
H66D C66' H66E 109.5 .
O8' C66' H66F 109.5 .
H66D C66' H66F 109.5 .
H66E C66' H66F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.885(2) .
Cu1 N3 1.959(3) .
Cu1 N1 1.963(3) .
Cu1 N2 2.032(3) .
N1 C1 1.327(4) .
N1 C8 1.421(4) .
O1 C1 1.246(4) .
C1 C2 1.536(5) .
Na1 O6 2.290(3) .
Na1 O3 2.292(3) .
Na1 C45 3.102(4) .
Na1 C44 3.123(5) .
O2 C7 1.237(4) .
O2 Na2 2.260(3) .
C2 N2 1.497(5) .
C2 C3 1.514(7) .
C2 H2A 1.0000 .
N2 C32 1.482(5) .
N2 C6 1.485(5) .
Cu2 O6 1.891(2) .
Cu2 N4 1.948(3) .
Cu2 N6 1.960(3) .
Cu2 N5 2.035(3) .
Na2 O5 2.267(3) 1_666
N3 C7 1.330(4) .
N3 C20 1.432(4) .
O3 H3C 0.839(5) .
C3 C4 1.509(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.538(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
N4 C33 1.336(4) .
N4 C40 1.421(5) .
O4 C33 1.245(5) .
C5 C6 1.514(7) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
N5 C34 1.480(5) .
N5 C64 1.491(5) .
N5 C38 1.494(4) .
O5 C39 1.242(4) .
O5 Na2 2.267(3) 1_444
C6 C7 1.538(5) .
C6 H6A 1.0000 .
N6 C39 1.318(4) .
N6 C52 1.437(4) .
O6 H6C 0.837(5) .
C8 C9 1.413(5) .
C8 C13 1.419(5) .
C9 C10 1.384(5) .
C9 C17 1.488(6) .
C10 C11 1.368(7) .
C10 H10A 0.9500 .
C11 C12 1.391(7) .
C11 H11A 0.9500 .
C12 C13 1.388(5) .
C12 H12A 0.9500 .
C13 C14 1.505(6) .
C14 C15 1.504(7) .
C14 C16 1.547(7) .
C14 H14A 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.539(8) .
C17 C19 1.555(7) .
C17 H17A 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.392(5) .
C20 C25 1.401(4) .
C21 C22 1.412(5) .
C21 C29 1.519(5) .
C22 C23 1.372(6) .
C22 H22A 0.9500 .
C23 C24 1.370(6) .
C23 H23A 0.9500 .
C24 C25 1.398(5) .
C24 H24A 0.9500 .
C25 C26 1.508(5) .
C26 C28 1.523(6) .
C26 C27 1.525(6) .
C26 H26A 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.530(5) .
C34 C35 1.519(6) .
C34 H34A 1.0000 .
C35 C36 1.507(6) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.518(6) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.535(6) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.527(5) .
C38 H38A 1.0000 .
C40 C45 1.399(7) .
C40 C41 1.421(7) .
C41 C42 1.403(7) .
C41 C49 1.509(9) .
C42 C43 1.374(10) .
C42 H42A 0.9500 .
C43 C44 1.341(10) .
C43 H43A 0.9500 .
C44 C45 1.425(7) .
C44 H44A 0.9500 .
C45 C46 1.487(8) .
C46 C47 1.498(7) .
C46 C48 1.556(8) .
C46 H46A 1.0000 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.494(8) .
C49 C51 1.519(7) .
C49 H49A 1.0000 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C57 1.395(5) .
C52 C53 1.415(5) .
C53 C54 1.395(5) .
C53 C61 1.514(5) .
C54 C55 1.394(5) .
C54 H54A 0.9500 .
C55 C56 1.372(5) .
C55 H55A 0.9500 .
C56 C57 1.389(5) .
C56 H56A 0.9500 .
C57 C58 1.524(5) .
C58 C60 1.517(6) .
C58 C59 1.543(5) .
C58 H58A 1.0000 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.522(5) .
C61 C63 1.536(5) .
C61 H61A 1.0000 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
O7 C65 1.399(4) .
O7 H7A 0.8400 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
O9 C67 1.393(4) .
O9 H9A 0.8400 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
O10 C68 1.409(6) .
O10 H10B 0.8400 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C29 C31 1.516(5) .
C29 C30 1.552(7) .
C29 H29A 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C31' H31D 0.9800 .
C31' H31E 0.9800 .
C31' H31F 0.9800 .
O8 C66 1.416(5) .
O8 H8A 0.8400 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
O8' C66' 1.416(5) .
O8' H8'A 0.8400 .
C66' H66D 0.9800 .
C66' H66E 0.9800 .
C66' H66F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O10 0.84 2.02 2.678(5) 134.2 1_666
O9 H9A O5 0.84 1.93 2.623(5) 139.1 1_666
O10 H10B O1 0.84 1.91 2.618(4) 141.0 1_454
O8 H8A O9 0.84 1.25 2.021(17) 149.5 .
O8' H8'A O9 0.84 2.55 3.232(9) 139.4 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Cu1 N1 C1 178.1(3) . .
N3 Cu1 N1 C1 9.0(6) . .
N2 Cu1 N1 C1 -13.3(3) . .
O3 Cu1 N1 C8 2.1(3) . .
N3 Cu1 N1 C8 -167.0(3) . .
N2 Cu1 N1 C8 170.6(3) . .
C8 N1 C1 O1 -0.9(6) . .
Cu1 N1 C1 O1 -177.2(4) . .
C8 N1 C1 C2 174.3(3) . .
Cu1 N1 C1 C2 -1.9(4) . .
O1 C1 C2 N2 -161.6(4) . .
N1 C1 C2 N2 22.5(5) . .
O1 C1 C2 C3 74.5(5) . .
N1 C1 C2 C3 -101.4(4) . .
C3 C2 N2 C32 -159.0(3) . .
C1 C2 N2 C32 80.3(4) . .
C3 C2 N2 C6 -35.6(5) . .
C1 C2 N2 C6 -156.3(3) . .
C3 C2 N2 Cu1 89.4(3) . .
C1 C2 N2 Cu1 -31.3(4) . .
O3 Cu1 N2 C32 -10.7(7) . .
N3 Cu1 N2 C32 96.0(2) . .
N1 Cu1 N2 C32 -90.3(2) . .
O3 Cu1 N2 C6 -125.9(6) . .
N3 Cu1 N2 C6 -19.2(2) . .
N1 Cu1 N2 C6 154.5(3) . .
O3 Cu1 N2 C2 104.5(6) . .
N3 Cu1 N2 C2 -148.8(3) . .
N1 Cu1 N2 C2 24.9(3) . .
C7 O2 Na2 O5 104.5(3) . 1_666
O3 Cu1 N3 C7 171.3(3) . .
N1 Cu1 N3 C7 -19.7(6) . .
N2 Cu1 N3 C7 2.5(2) . .
O3 Cu1 N3 C20 -1.2(3) . .
N1 Cu1 N3 C20 167.8(3) . .
N2 Cu1 N3 C20 -169.9(3) . .
N3 Cu1 O3 Na1 -167.1(3) . .
N1 Cu1 O3 Na1 16.0(3) . .
N2 Cu1 O3 Na1 -62.1(7) . .
O6 Na1 O3 Cu1 86.8(4) . .
C45 Na1 O3 Cu1 -158.3(3) . .
C44 Na1 O3 Cu1 -148.9(3) . .
N2 C2 C3 C4 50.7(5) . .
C1 C2 C3 C4 171.3(3) . .
C2 C3 C4 C5 -63.4(6) . .
O6 Cu2 N4 C33 177.5(3) . .
N6 Cu2 N4 C33 3.7(7) . .
N5 Cu2 N4 C33 -11.9(3) . .
O6 Cu2 N4 C40 -1.0(4) . .
N6 Cu2 N4 C40 -174.8(4) . .
N5 Cu2 N4 C40 169.6(4) . .
C3 C4 C5 C6 62.2(6) . .
N4 Cu2 N5 C34 25.4(2) . .
N6 Cu2 N5 C34 -150.2(2) . .
N4 Cu2 N5 C64 -90.8(2) . .
N6 Cu2 N5 C64 93.5(2) . .
N4 Cu2 N5 C38 154.6(2) . .
N6 Cu2 N5 C38 -21.0(2) . .
C32 N2 C6 C5 158.7(3) . .
C2 N2 C6 C5 35.2(5) . .
Cu1 N2 C6 C5 -89.6(3) . .
C32 N2 C6 C7 -81.3(4) . .
C2 N2 C6 C7 155.2(3) . .
Cu1 N2 C6 C7 30.4(4) . .
C4 C5 C6 N2 -48.8(5) . .
C4 C5 C6 C7 -169.5(3) . .
O6 Cu2 N6 C39 176.1(2) . .
N4 Cu2 N6 C39 -10.2(6) . .
N5 Cu2 N6 C39 5.4(2) . .
O6 Cu2 N6 C52 -0.9(3) . .
N4 Cu2 N6 C52 172.9(4) . .
N5 Cu2 N6 C52 -171.5(3) . .
N4 Cu2 O6 Na1 15.0(3) . .
N6 Cu2 O6 Na1 -166.8(3) . .
O3 Na1 O6 Cu2 81.7(4) . .
C45 Na1 O6 Cu2 -40.0(3) . .
C44 Na1 O6 Cu2 -41.5(3) . .
Na2 O2 C7 N3 157.7(3) . .
Na2 O2 C7 C6 -27.7(5) . .
C20 N3 C7 O2 2.6(5) . .
Cu1 N3 C7 O2 -170.5(3) . .
C20 N3 C7 C6 -172.2(3) . .
Cu1 N3 C7 C6 14.7(4) . .
N2 C6 C7 O2 154.7(3) . .
C5 C6 C7 O2 -80.9(4) . .
N2 C6 C7 N3 -29.9(4) . .
C5 C6 C7 N3 94.5(4) . .
C1 N1 C8 C9 85.0(4) . .
Cu1 N1 C8 C9 -99.0(3) . .
C1 N1 C8 C13 -99.1(4) . .
Cu1 N1 C8 C13 76.9(4) . .
C13 C8 C9 C10 0.7(5) . .
N1 C8 C9 C10 176.5(3) . .
C13 C8 C9 C17 -177.2(4) . .
N1 C8 C9 C17 -1.4(5) . .
C8 C9 C10 C11 0.4(6) . .
C17 C9 C10 C11 178.3(4) . .
C9 C10 C11 C12 -1.1(6) . .
C10 C11 C12 C13 0.5(6) . .
C11 C12 C13 C8 0.6(5) . .
C11 C12 C13 C14 177.6(4) . .
C9 C8 C13 C12 -1.2(5) . .
N1 C8 C13 C12 -177.1(3) . .
C9 C8 C13 C14 -178.3(3) . .
N1 C8 C13 C14 5.9(5) . .
C12 C13 C14 C15 -78.8(5) . .
C8 C13 C14 C15 98.1(5) . .
C12 C13 C14 C16 47.2(5) . .
C8 C13 C14 C16 -135.8(4) . .
C10 C9 C17 C18 -93.5(5) . .
C8 C9 C17 C18 84.3(5) . .
C10 C9 C17 C19 30.0(7) . .
C8 C9 C17 C19 -152.2(5) . .
C7 N3 C20 C21 103.7(4) . .
Cu1 N3 C20 C21 -83.8(3) . .
C7 N3 C20 C25 -79.1(4) . .
Cu1 N3 C20 C25 93.3(3) . .
C25 C20 C21 C22 0.2(5) . .
N3 C20 C21 C22 177.3(3) . .
C25 C20 C21 C29 176.3(3) . .
N3 C20 C21 C29 -6.5(5) . .
C20 C21 C22 C23 0.0(5) . .
C29 C21 C22 C23 -176.2(4) . .
C21 C22 C23 C24 0.1(6) . .
C22 C23 C24 C25 -0.3(6) . .
C23 C24 C25 C20 0.4(5) . .
C23 C24 C25 C26 179.5(4) . .
C21 C20 C25 C24 -0.4(5) . .
N3 C20 C25 C24 -177.4(3) . .
C21 C20 C25 C26 -179.5(3) . .
N3 C20 C25 C26 3.5(5) . .
C24 C25 C26 C28 69.0(5) . .
C20 C25 C26 C28 -112.0(4) . .
C24 C25 C26 C27 -55.7(5) . .
C20 C25 C26 C27 123.4(4) . .
C40 N4 C33 O4 0.1(7) . .
Cu2 N4 C33 O4 -178.4(4) . .
C40 N4 C33 C34 174.0(4) . .
Cu2 N4 C33 C34 -4.6(5) . .
C64 N5 C34 C35 -160.0(3) . .
C38 N5 C34 C35 -36.9(5) . .
Cu2 N5 C34 C35 87.2(3) . .
C64 N5 C34 C33 79.7(4) . .
C38 N5 C34 C33 -157.2(3) . .
Cu2 N5 C34 C33 -33.1(4) . .
O4 C33 C34 N5 -160.1(4) . .
N4 C33 C34 N5 25.5(5) . .
O4 C33 C34 C35 76.7(5) . .
N4 C33 C34 C35 -97.7(4) . .
N5 C34 C35 C36 51.2(5) . .
C33 C34 C35 C36 171.3(3) . .
C34 C35 C36 C37 -63.4(5) . .
C35 C36 C37 C38 61.8(5) . .
C34 N5 C38 C39 155.3(3) . .
C64 N5 C38 C39 -80.8(3) . .
Cu2 N5 C38 C39 31.3(3) . .
C34 N5 C38 C37 36.4(4) . .
C64 N5 C38 C37 160.3(3) . .
Cu2 N5 C38 C37 -87.7(3) . .
C36 C37 C38 N5 -49.1(5) . .
C36 C37 C38 C39 -168.7(3) . .
Na2 O5 C39 N6 158.8(3) 1_444 .
Na2 O5 C39 C38 -27.4(6) 1_444 .
C52 N6 C39 O5 3.1(5) . .
Cu2 N6 C39 O5 -174.1(3) . .
C52 N6 C39 C38 -171.0(3) . .
Cu2 N6 C39 C38 11.9(4) . .
N5 C38 C39 O5 156.5(3) . .
C37 C38 C39 O5 -80.4(4) . .
N5 C38 C39 N6 -28.9(4) . .
C37 C38 C39 N6 94.2(4) . .
C33 N4 C40 C45 -102.7(4) . .
Cu2 N4 C40 C45 75.7(4) . .
C33 N4 C40 C41 81.6(5) . .
Cu2 N4 C40 C41 -99.9(4) . .
C45 C40 C41 C42 1.3(6) . .
N4 C40 C41 C42 176.8(4) . .
C45 C40 C41 C49 -175.6(4) . .
N4 C40 C41 C49 -0.1(6) . .
C40 C41 C42 C43 0.6(7) . .
C49 C41 C42 C43 177.5(5) . .
C41 C42 C43 C44 -1.6(7) . .
C42 C43 C44 C45 0.7(7) . .
C42 C43 C44 Na1 -68.5(4) . .
O6 Na1 C44 C43 129.4(4) . .
O3 Na1 C44 C43 -34.6(4) . .
C45 Na1 C44 C43 126.2(6) . .
O6 Na1 C44 C45 3.1(4) . .
O3 Na1 C44 C45 -160.8(4) . .
C41 C40 C45 C44 -2.1(6) . .
N4 C40 C45 C44 -177.6(3) . .
C41 C40 C45 C46 -179.0(4) . .
N4 C40 C45 C46 5.5(5) . .
C41 C40 C45 Na1 69.9(4) . .
N4 C40 C45 Na1 -105.6(3) . .
C43 C44 C45 C40 1.1(6) . .
Na1 C44 C45 C40 74.6(3) . .
C43 C44 C45 C46 178.0(4) . .
Na1 C44 C45 C46 -108.5(4) . .
C43 C44 C45 Na1 -73.5(5) . .
O6 Na1 C45 C40 64.5(3) . .
O3 Na1 C45 C40 -97.3(3) . .
C44 Na1 C45 C40 -118.8(5) . .
O6 Na1 C45 C44 -176.8(4) . .
O3 Na1 C45 C44 21.5(4) . .
O6 Na1 C45 C46 -56.2(3) . .
O3 Na1 C45 C46 142.0(3) . .
C44 Na1 C45 C46 120.5(5) . .
C40 C45 C46 C47 94.4(6) . .
C44 C45 C46 C47 -82.4(6) . .
Na1 C45 C46 C47 -171.5(4) . .
C40 C45 C46 C48 -135.9(5) . .
C44 C45 C46 C48 47.4(7) . .
Na1 C45 C46 C48 -41.8(6) . .
C42 C41 C49 C50 -94.9(5) . .
C40 C41 C49 C50 81.9(5) . .
C42 C41 C49 C51 30.8(6) . .
C40 C41 C49 C51 -152.5(4) . .
C39 N6 C52 C57 -80.9(4) . .
Cu2 N6 C52 C57 96.0(3) . .
C39 N6 C52 C53 100.9(4) . .
Cu2 N6 C52 C53 -82.1(3) . .
C57 C52 C53 C54 -1.2(5) . .
N6 C52 C53 C54 176.9(3) . .
C57 C52 C53 C61 174.7(3) . .
N6 C52 C53 C61 -7.2(4) . .
C52 C53 C54 C55 -0.2(5) . .
C61 C53 C54 C55 -176.0(3) . .
C53 C54 C55 C56 1.3(6) . .
C54 C55 C56 C57 -1.1(6) . .
C55 C56 C57 C52 -0.2(5) . .
C55 C56 C57 C58 -179.0(3) . .
C53 C52 C57 C56 1.4(5) . .
N6 C52 C57 C56 -176.7(3) . .
C53 C52 C57 C58 -179.8(3) . .
N6 C52 C57 C58 2.1(5) . .
C56 C57 C58 C60 87.0(4) . .
C52 C57 C58 C60 -91.8(4) . .
C56 C57 C58 C59 -37.0(5) . .
C52 C57 C58 C59 144.2(4) . .
C54 C53 C61 C62 90.3(4) . .
C52 C53 C61 C62 -85.4(4) . .
C54 C53 C61 C63 -33.2(5) . .
C52 C53 C61 C63 151.1(3) . .
C20 C21 C29 C31 -89.4(13) . .
C22 C21 C29 C31 86.7(13) . .
C20 C21 C29 C30 140.9(4) . .
C22 C21 C29 C30 -43.0(5) . .
