#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/27/8102747.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_8102747
loop_
_publ_author_name
'Huan-Huan Chen'
'Jin Yang'
_publ_section_title
;
 Crystal structure of
 aqua[m-11,23-dimethyl-3,7,15,19-tetraazatricyclo-[19.3.1.19,13]tetracosa-1(24),-9(25),10,12,21,23-hexaene-25,26-diol]dicopper(II)
 carbonate --- terephthalic acid --- methanol --- water (1:0.5:1:1),
 [Cu2(C24H34N4O2)(H2O)][CO3] · 0.5C8H6O4 · CH3OH ·
 H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              475
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C25 H38 Cu2 N4 O7, 0.5(C8 H6 O4), C H4 O '
_chemical_formula_sum            'C30 H45 Cu2 N4 O10'
_chemical_formula_weight         748.78
_chemical_melting_point          ?
_chemical_name_common
;
[μ -11,23-dimethyl-3,7,15,19-tetraazatricyclo-[19.3.1.19,13]
tetracosa-1(24),-9(25),10,12,21,23-hexaene-25,26-diol] 
dicopper carbonate  terephthalic  methanol 
;
_chemical_name_systematic
;
[μ-11,23-dimethyl-3,7,15,19-tetraazatricyclo-[19.3.1.19,13]
tetracosa-1(24),-9(25),10,12,21,23-hexaene-25,26-diol] 
dicopper carbonate terephthalic methanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-04-27 # Formatted by publCIF
;
_cell_angle_alpha                103.577(5)
_cell_angle_beta                 108.341(5)
_cell_angle_gamma                107.646(5)
_cell_formula_units_Z            2
_cell_length_a                   11.657(5)
_cell_length_b                   12.172(5)
_cell_length_c                   13.318(5)
_cell_measurement_reflns_used    7105
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.9
_cell_volume                     1591.4(11)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9817
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7105
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0603P)²+0.8553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                5274
_reflns_number_total             7105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3036.cff
_cod_data_source_block           mm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_original_sg_symbol_H-M      'P -1  '
_cod_database_code               8102747
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.55598(4) 0.25464(4) 0.44164(3) 0.03585(12) Uani 1 1 d . . .
Cu2 Cu 0.72052(4) 0.29199(4) 0.30714(4) 0.03846(13) Uani 1 1 d . . .
C1 C 1.1171(4) 0.1608(5) 0.7377(4) 0.0712(13) Uani 1 1 d . . .
H1A H 1.1096 0.1747 0.8089 0.107 Uiso 1 1 calc R . .
H1B H 1.2006 0.2198 0.7487 0.107 Uiso 1 1 calc R . .
H1C H 1.1118 0.0785 0.7087 0.107 Uiso 1 1 calc R . .
C2 C 1.0049(4) 0.1756(4) 0.6531(4) 0.0487(9) Uani 1 1 d . . .
C3 C 0.9143(3) 0.2080(3) 0.6854(3) 0.0464(8) Uani 1 1 d . . .
H3 H 0.9213 0.2183 0.7588 0.056 Uiso 1 1 calc R . .
C4 C 0.8124(3) 0.2258(3) 0.6107(3) 0.0376(7) Uani 1 1 d . . .
C5 C 0.7994(3) 0.2064(3) 0.4994(3) 0.0335(7) Uani 1 1 d . . .
C6 C 0.8917(3) 0.1749(3) 0.4663(3) 0.0398(7) Uani 1 1 d . . .
C7 C 0.9927(4) 0.1606(3) 0.5443(3) 0.0465(9) Uani 1 1 d . . .
H7 H 1.0539 0.1402 0.5220 0.056 Uiso 1 1 calc R . .
C8 C 0.8833(4) 0.1603(3) 0.3492(3) 0.0475(9) Uani 1 1 d . . .
H8A H 0.8007 0.0920 0.2940 0.057 Uiso 1 1 calc R . .
H8B H 0.9554 0.1407 0.3411 0.057 Uiso 1 1 calc R . .
C9 C 0.9132(4) 0.2718(4) 0.2220(3) 0.0522(9) Uani 1 1 d . . .
H9A H 0.8354 0.2081 0.1568 0.063 Uiso 1 1 calc R . .
H9B H 0.9870 0.2487 0.2271 0.063 Uiso 1 1 calc R . .
C10 C 0.9421(4) 0.3914(4) 0.2033(4) 0.0550(10) Uani 1 1 d . . .
H10A H 0.9170 0.3735 0.1226 0.066 Uiso 1 1 calc R . .
H10B H 1.0371 0.4398 0.2416 0.066 Uiso 1 1 calc R . .
C11 C 0.8754(3) 0.4706(3) 0.2427(3) 0.0482(9) Uani 1 1 d . . .
H11A H 0.9219 0.5130 0.3245 0.058 Uiso 1 1 calc R . .
H11B H 0.8818 0.5330 0.2084 0.058 Uiso 1 1 calc R . .
C12 C 0.6683(4) 0.4840(3) 0.2293(3) 0.0475(9) Uani 1 1 d . . .
H12A H 0.6788 0.5328 0.1821 0.057 Uiso 1 1 calc R . .
H12B H 0.7136 0.5406 0.3078 0.057 Uiso 1 1 calc R . .
C13 C 0.5227(4) 0.4223(3) 0.2012(3) 0.0422(8) Uani 1 1 d . . .
C14 C 0.4325(4) 0.4574(3) 0.1338(3) 0.0481(9) Uani 1 1 d . . .
H14 H 0.4615 0.5106 0.0985 0.058 Uiso 1 1 calc R . .
C15 C 0.3008(4) 0.4154(4) 0.1178(3) 0.0502(9) Uani 1 1 d . . .
C16 C 0.2601(3) 0.3365(3) 0.1710(3) 0.0455(8) Uani 1 1 d . . .
H16 H 0.1730 0.3099 0.1633 0.055 Uiso 1 1 calc R . .
C17 C 0.3450(3) 0.2953(3) 0.2358(3) 0.0375(7) Uani 1 1 d . . .
C18 C 0.4763(3) 0.3380(3) 0.2496(3) 0.0362(7) Uani 1 1 d . . .
C19 C 0.2046(5) 0.4560(5) 0.0445(4) 0.0715(13) Uani 1 1 d . . .
H19A H 0.2499 0.5099 0.0141 0.107 Uiso 1 1 calc R . .
H19B H 0.1710 0.4992 0.0900 0.107 Uiso 1 1 calc R . .
H19C H 0.1325 0.3845 -0.0167 0.107 Uiso 1 1 calc R . .
C20 C 0.2949(3) 0.2031(3) 0.2864(3) 0.0426(8) Uani 1 1 d . . .
H20A H 0.2036 0.1882 0.2722 0.051 Uiso 1 1 calc R . .
H20B H 0.2963 0.1253 0.2486 0.051 Uiso 1 1 calc R . .
C21 C 0.3093(3) 0.1540(3) 0.4555(3) 0.0459(8) Uani 1 1 d . . .
H21A H 0.3187 0.0774 0.4277 0.055 Uiso 1 1 calc R . .
H21B H 0.2155 0.1356 0.4270 0.055 Uiso 1 1 calc R . .
C22 C 0.3690(4) 0.2025(4) 0.5844(3) 0.0508(9) Uani 1 1 d . . .
H22A H 0.3275 0.2547 0.6099 0.061 Uiso 1 1 calc R . .
H22B H 0.3461 0.1325 0.6083 0.061 Uiso 1 1 calc R . .
C23 C 0.5167(4) 0.2751(4) 0.6440(3) 0.0454(8) Uani 1 1 d . . .
H23A H 0.5377 0.3600 0.6482 0.054 Uiso 1 1 calc R . .
H23B H 0.5474 0.2762 0.7211 0.054 Uiso 1 1 calc R . .
C24 C 0.7309(3) 0.2787(3) 0.6586(3) 0.0425(8) Uani 1 1 d . . .
H24A H 0.7434 0.2687 0.7309 0.051 Uiso 1 1 calc R . .
H24B H 0.7644 0.3668 0.6732 0.051 Uiso 1 1 calc R . .
C25 C 0.2371(4) -0.0513(4) 0.0514(3) 0.0530(10) Uani 1 1 d . . .
C26 C 0.1125(3) -0.0261(3) 0.0234(3) 0.0434(8) Uani 1 1 d . . .
C27 C 0.0165(4) -0.0772(4) 0.0589(4) 0.0575(10) Uani 1 1 d . . .
H27 H 0.0266 -0.1295 0.0988 0.069 Uiso 1 1 calc R . .
C28 C 0.0947(4) 0.0512(4) -0.0354(4) 0.0569(10) Uani 1 1 d . . .
H28 H 0.1585 0.0864 -0.0597 0.068 Uiso 1 1 calc R . .
C29 C 0.5230(6) 0.7878(5) 0.0872(5) 0.0945(17) Uani 1 1 d . . .
H29A H 0.5517 0.7223 0.0707 0.142 Uiso 1 1 calc R . .
H29B H 0.5563 0.8275 0.1680 0.142 Uiso 1 1 calc R . .
H29C H 0.5560 0.8472 0.0557 0.142 Uiso 1 1 calc R . .
C100 C 0.7717(3) 0.5402(3) 0.5311(3) 0.0293(6) Uani 1 1 d . . .
O6 O 0.8452(3) 0.4885(3) 0.5153(3) 0.0709(9) Uani 1 1 d . . .
O5 O 0.6725(3) 0.4838(3) 0.5432(3) 0.0683(8) Uani 1 1 d . . .
O7 O 0.7994(3) 0.6445(3) 0.5343(3) 0.0835(11) Uani 1 1 d . . .
N1 N 0.8905(3) 0.2764(3) 0.3256(3) 0.0425(7) Uani 1 1 d . . .
H1X H 0.976(4) 0.341(4) 0.374(4) 0.064 Uiso 1 1 d . . .
N2 N 0.7338(3) 0.3975(3) 0.2131(3) 0.0400(6) Uani 1 1 d . . .
H2A H 0.692(4) 0.352(4) 0.132(4) 0.060 Uiso 1 1 d . . .
N3 N 0.5878(3) 0.2221(3) 0.5850(2) 0.0378(6) Uani 1 1 d . . .
H3A H 0.563(4) 0.147(4) 0.573(3) 0.057 Uiso 1 1 d . . .
N4 N 0.3739(3) 0.2444(3) 0.4109(2) 0.0360(6) Uani 1 1 d . . .
H4A H 0.370(4) 0.315(4) 0.445(3) 0.054 Uiso 1 1 d . . .
O2W O 0.5896(3) 0.0971(3) 0.1478(2) 0.0597(7) Uani 1 1 d D . .
H2WB H 0.6693(15) 0.117(3) 0.159(3) 0.090 Uiso 1 1 d D . .
H2WA H 0.5542(19) 0.141(2) 0.160(3) 0.090 Uiso 1 1 d D . .
O4 O 0.3174(3) -0.0017(3) 0.0150(3) 0.0699(8) Uani 1 1 d D . .
H4 H 0.3809 -0.0202 0.0338 0.105 Uiso 1 1 calc RD . .
O8 O 0.3789(3) 0.7366(3) 0.0373(3) 0.0752(9) Uani 1 1 d . . .
H8 H 0.340(5) 0.794(5) 0.072(5) 0.113 Uiso 1 1 d . . .
O1 O 0.7011(2) 0.2185(2) 0.42195(19) 0.0365(5) Uani 1 1 d . . .
O2 O 0.5588(2) 0.2976(2) 0.3116(2) 0.0396(5) Uani 1 1 d . . .
O3 O 0.2502(3) -0.1183(3) 0.1088(3) 0.0664(8) Uani 1 1 d . . .
O1W O 0.4605(3) -0.0109(3) 0.3244(2) 0.0600(7) Uani 1 1 d D . .
H1WA H 0.403(3) -0.056(4) 0.258(2) 0.090 Uiso 1 1 d D . .
H1WB H 0.528(3) 0.044(3) 0.332(4) 0.090 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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 77.83(9) . . ?
O2 Cu1 N3 169.81(10) . . ?
O1 Cu1 N3 93.85(10) . . ?
O2 Cu1 N4 93.61(10) . . ?
O1 Cu1 N4 160.48(11) . . ?
N3 Cu1 N4 96.08(11) . . ?
O2 Cu1 Cu2 38.43(6) . . ?
O1 Cu1 Cu2 40.24(7) . . ?
N3 Cu1 Cu2 132.21(8) . . ?
N4 Cu1 Cu2 131.62(8) . . ?
O2 Cu2 O1 77.16(9) . . ?
O2 Cu2 N1 169.91(11) . . ?
O1 Cu2 N1 92.83(10) . . ?
O2 Cu2 N2 94.33(10) . . ?
O1 Cu2 N2 166.75(11) . . ?
N1 Cu2 N2 95.30(12) . . ?
O2 Cu2 O2W 88.77(10) . . ?
O1 Cu2 O2W 94.35(11) . . ?
N1 Cu2 O2W 93.26(11) . . ?
N2 Cu2 O2W 95.63(12) . . ?
O2 Cu2 Cu1 38.54(7) . . ?
O1 Cu2 Cu1 39.46(6) . . ?
N1 Cu2 Cu1 131.39(9) . . ?
N2 Cu2 Cu1 129.93(8) . . ?
O2W Cu2 Cu1 98.14(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 118.2(3) . . ?
C7 C2 C1 121.3(3) . . ?
C3 C2 C1 120.5(4) . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 C24 122.9(3) . . ?
C3 C4 C24 117.8(3) . . ?
O1 C5 C4 122.1(3) . . ?
O1 C5 C6 118.4(3) . . ?
C4 C5 C6 119.5(3) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 C8 120.5(3) . . ?
C5 C6 C8 120.1(3) . . ?
C2 C7 C6 122.1(3) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C6 C8 N1 111.2(3) . . ?
C6 C8 H8A 109.4 . . ?
N1 C8 H8A 109.4 . . ?
C6 C8 H8B 109.4 . . ?
N1 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 C10 113.4(3) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 116.8(3) . . ?
C9 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
C11 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
N2 C11 C10 112.7(3) . . ?
N2 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N2 C12 C13 114.9(3) . . ?
N2 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
N2 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C18 118.3(3) . . ?
C14 C13 C12 120.0(3) . . ?
C18 C13 C12 121.4(3) . . ?
C15 C14 C13 122.1(3) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C16 C15 C14 117.8(3) . . ?
C16 C15 C19 121.1(4) . . ?
C14 C15 C19 121.1(4) . . ?
C15 C16 C17 122.2(3) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 118.7(3) . . ?
C16 C17 C20 120.7(3) . . ?
C18 C17 C20 120.5(3) . . ?
O2 C18 C17 119.0(3) . . ?
O2 C18 C13 120.3(3) . . ?
C17 C18 C13 120.7(3) . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C17 113.3(3) . . ?
N4 C20 H20A 108.9 . . ?
C17 C20 H20A 108.9 . . ?
N4 C20 H20B 108.9 . . ?
C17 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
N4 C21 C22 112.1(3) . . ?
N4 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N4 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 116.5(3) . . ?
C23 C22 H22A 108.2 . . ?
C21 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C21 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
N3 C23 C22 112.3(3) . . ?
N3 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
N3 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
N3 C24 C4 114.9(3) . . ?
N3 C24 H24A 108.6 . . ?
C4 C24 H24A 108.6 . . ?
N3 C24 H24B 108.6 . . ?
C4 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
O4 C25 O3 126.1(4) . . ?
O4 C25 C26 116.1(4) . . ?
O3 C25 C26 117.7(4) . . ?
C28 C26 C27 118.4(3) . . ?
C28 C26 C25 120.6(3) . . ?
C27 C26 C25 121.0(4) . . ?
C26 C27 C28 120.4(4) . 2 ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 2 . ?
C26 C28 C27 121.2(3) . 2 ?
C26 C28 H28 119.4 . . ?
C27 C28 H28 119.4 2 . ?
O8 C29 H29A 109.5 . . ?
O8 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O8 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O7 C100 O5 121.2(3) . . ?
O7 C100 O6 118.9(3) . . ?
O5 C100 O6 119.9(3) . . ?
C9 N1 C8 110.6(3) . . ?
C9 N1 Cu2 110.5(2) . . ?
C8 N1 Cu2 108.1(2) . . ?
C9 N1 H1X 93(2) . . ?
C8 N1 H1X 109(2) . . ?
Cu2 N1 H1X 124(2) . . ?
C11 N2 C12 108.9(3) . . ?
C11 N2 Cu2 109.5(2) . . ?
C12 N2 Cu2 112.6(2) . . ?
C11 N2 H2A 107(2) . . ?
C12 N2 H2A 104(2) . . ?
Cu2 N2 H2A 115(2) . . ?
C24 N3 C23 110.1(3) . . ?
C24 N3 Cu1 110.1(2) . . ?
C23 N3 Cu1 108.9(2) . . ?
C24 N3 H3A 106(3) . . ?
C23 N3 H3A 110(3) . . ?
Cu1 N3 H3A 112(3) . . ?
C21 N4 C20 109.5(3) . . ?
C21 N4 Cu1 109.0(2) . . ?
C20 N4 Cu1 110.03(19) . . ?
C21 N4 H4A 105(2) . . ?
C20 N4 H4A 108(2) . . ?
Cu1 N4 H4A 115(2) . . ?
Cu2 O2W H2WB 72(2) . . ?
Cu2 O2W H2WA 62.5(16) . . ?
H2WB O2W H2WA 128(3) . . ?
C25 O4 H4 109.5 . . ?
C29 O8 H8 114(3) . . ?
C5 O1 Cu1 127.48(19) . . ?
C5 O1 Cu2 125.14(19) . . ?
Cu1 O1 Cu2 100.29(10) . . ?
C18 O2 Cu2 128.9(2) . . ?
C18 O2 Cu1 127.49(19) . . ?
Cu2 O2 Cu1 103.03(10) . . ?
H1WA O1W H1WB 119(3) . . ?
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 O2 1.930(2) . ?
Cu1 O1 1.950(2) . ?
Cu1 N3 1.984(3) . ?
Cu1 N4 1.990(3) . ?
Cu1 Cu2 3.0182(10) . ?
Cu2 O2 1.926(2) . ?
Cu2 O1 1.982(2) . ?
Cu2 N1 1.991(3) . ?
Cu2 N2 2.000(3) . ?
Cu2 O2W 2.421(3) . ?
C1 C2 1.525(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.373(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.400(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(5) . ?
C4 C24 1.511(4) . ?
C5 O1 1.352(4) . ?
C5 C6 1.403(4) . ?
C6 C7 1.391(5) . ?
C6 C8 1.496(5) . ?
C7 H7 0.9300 . ?
C8 N1 1.502(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.477(4) . ?
C9 C10 1.489(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.511(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.486(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.491(4) . ?
C12 C13 1.510(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.397(5) . ?
C13 C18 1.399(5) . ?
C14 C15 1.389(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(5) . ?
C15 C19 1.526(5) . ?
C16 C17 1.393(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(4) . ?
C17 C20 1.504(5) . ?
C18 O2 1.351(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N4 1.489(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N4 1.489(4) . ?
C21 C22 1.518(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.505(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N3 1.489(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N3 1.476(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O4 1.248(5) . ?
C25 O3 1.251(5) . ?
C25 C26 1.525(5) . ?
C26 C28 1.380(5) . ?
C26 C27 1.383(5) . ?
C27 C28 1.385(5) 2 ?
C27 H27 0.9300 . ?
C28 C27 1.385(5) 2 ?
C28 H28 0.9300 . ?
C29 O8 1.457(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C100 O7 1.198(4) . ?
C100 O5 1.233(4) . ?
C100 O6 1.245(4) . ?
N1 H1X 0.95(4) . ?
N2 H2A 0.96(4) . ?
N3 H3A 0.83(4) . ?
N4 H4A 0.90(4) . ?
O2W H2WB 0.839(14) . ?
O2W H2WA 0.792(17) . ?
O4 H4 0.8200 . ?
O8 H8 1.05(6) . ?
O1W H1WA 0.842(18) . ?
O1W H1WB 0.822(18) . ?
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
N2 H2A O8 0.96(4) 2.02(4) 2.983(5) 175(3) 2_665
N4 H4A O7 0.90(4) 2.26(4) 2.926(4) 131(3) 2_666
N2 H2A O8 0.96(4) 2.02(4) 2.983(5) 175(3) 2_665
O8 H8 O3 1.05(6) 1.79(6) 2.826(4) 170(5) 1_565
N3 H3A O1W 0.83(4) 3.04(4) 3.447(4) 113(3) .
O2W H2WA O2 0.792(17) 2.40(3) 3.061(4) 142(3) .
O4 H4 O2W 0.82 2.19 2.793(4) 130.0 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 Cu2 O2 164.57(15) . . . . ?
N3 Cu1 Cu2 O2 -174.08(16) . . . . ?
N4 Cu1 Cu2 O2 10.17(16) . . . . ?
O2 Cu1 Cu2 O1 -164.57(15) . . . . ?
N3 Cu1 Cu2 O1 21.35(15) . . . . ?
N4 Cu1 Cu2 O1 -154.40(15) . . . . ?
O2 Cu1 Cu2 N1 -179.31(17) . . . . ?
O1 Cu1 Cu2 N1 -14.74(16) . . . . ?
N3 Cu1 Cu2 N1 6.62(17) . . . . ?
N4 Cu1 Cu2 N1 -169.13(16) . . . . ?
O2 Cu1 Cu2 N2 26.79(16) . . . . ?
O1 Cu1 Cu2 N2 -168.64(15) . . . . ?
N3 Cu1 Cu2 N2 -147.29(16) . . . . ?
N4 Cu1 Cu2 N2 36.96(16) . . . . ?
O2 Cu1 Cu2 O2W -77.62(14) . . . . ?
O1 Cu1 Cu2 O2W 86.95(13) . . . . ?
N3 Cu1 Cu2 O2W 108.30(14) . . . . ?
N4 Cu1 Cu2 O2W -67.45(14) . . . . ?
C7 C2 C3 C4 -0.2(6) . . . . ?
C1 C2 C3 C4 178.1(4) . . . . ?
C2 C3 C4 C5 2.1(5) . . . . ?
C2 C3 C4 C24 -171.4(3) . . . . ?
C3 C4 C5 O1 178.1(3) . . . . ?
C24 C4 C5 O1 -8.7(5) . . . . ?
C3 C4 C5 C6 -2.8(5) . . . . ?
C24 C4 C5 C6 170.4(3) . . . . ?
O1 C5 C6 C7 -179.3(3) . . . . ?
C4 C5 C6 C7 1.6(5) . . . . ?
O1 C5 C6 C8 2.3(5) . . . . ?
C4 C5 C6 C8 -176.8(3) . . . . ?
C3 C2 C7 C6 -1.1(6) . . . . ?
C1 C2 C7 C6 -179.4(4) . . . . ?
C5 C6 C7 C2 0.4(5) . . . . ?
C8 C6 C7 C2 178.7(4) . . . . ?
C7 C6 C8 N1 -120.7(3) . . . . ?
C5 C6 C8 N1 57.6(4) . . . . ?
N1 C9 C10 C11 -32.7(5) . . . . ?
C9 C10 C11 N2 -43.4(5) . . . . ?
N2 C12 C13 C14 -132.8(3) . . . . ?
N2 C12 C13 C18 53.2(5) . . . . ?
C18 C13 C14 C15 2.8(5) . . . . ?
C12 C13 C14 C15 -171.4(3) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C13 C14 C15 C19 179.5(4) . . . . ?
C14 C15 C16 C17 -2.2(5) . . . . ?
C19 C15 C16 C17 178.2(4) . . . . ?
C15 C16 C17 C18 1.7(5) . . . . ?
C15 C16 C17 C20 -176.1(3) . . . . ?
C16 C17 C18 O2 -179.5(3) . . . . ?
C20 C17 C18 O2 -1.7(5) . . . . ?
C16 C17 C18 C13 1.2(5) . . . . ?
C20 C17 C18 C13 179.0(3) . . . . ?
C14 C13 C18 O2 177.3(3) . . . . ?
C12 C13 C18 O2 -8.5(5) . . . . ?
C14 C13 C18 C17 -3.3(5) . . . . ?
C12 C13 C18 C17 170.8(3) . . . . ?
C16 C17 C20 N4 -127.1(3) . . . . ?
C18 C17 C20 N4 55.2(4) . . . . ?
N4 C21 C22 C23 -38.8(4) . . . . ?
C21 C22 C23 N3 -38.9(4) . . . . ?
C5 C4 C24 N3 47.1(4) . . . . ?
C3 C4 C24 N3 -139.7(3) . . . . ?
O4 C25 C26 C28 -2.2(5) . . . . ?
O3 C25 C26 C28 177.3(4) . . . . ?
O4 C25 C26 C27 179.5(4) . . . . ?
O3 C25 C26 C27 -1.0(5) . . . . ?
C28 C26 C27 C28 0.1(7) . . . 2 ?
C25 C26 C27 C28 178.4(4) . . . 2 ?
C27 C26 C28 C27 -0.1(7) . . . 2 ?
C25 C26 C28 C27 -178.4(4) . . . 2 ?
C10 C9 N1 C8 -171.1(3) . . . . ?
C10 C9 N1 Cu2 69.3(3) . . . . ?
C6 C8 N1 C9 166.9(3) . . . . ?
C6 C8 N1 Cu2 -72.1(3) . . . . ?
O2 Cu2 N1 C9 162.6(6) . . . . ?
O1 Cu2 N1 C9 155.8(2) . . . . ?
N2 Cu2 N1 C9 -34.7(3) . . . . ?
O2W Cu2 N1 C9 61.2(2) . . . . ?
Cu1 Cu2 N1 C9 165.07(19) . . . . ?
O2 Cu2 N1 C8 41.5(8) . . . . ?
O1 Cu2 N1 C8 34.6(2) . . . . ?
N2 Cu2 N1 C8 -155.9(2) . . . . ?
O2W Cu2 N1 C8 -59.9(2) . . . . ?
Cu1 Cu2 N1 C8 43.9(3) . . . . ?
C10 C11 N2 C12 -166.5(3) . . . . ?
C10 C11 N2 Cu2 70.0(3) . . . . ?
C13 C12 N2 C11 179.5(3) . . . . ?
C13 C12 N2 Cu2 -58.8(4) . . . . ?
O2 Cu2 N2 C11 148.7(2) . . . . ?
O1 Cu2 N2 C11 99.2(5) . . . . ?
N1 Cu2 N2 C11 -28.3(2) . . . . ?
O2W Cu2 N2 C11 -122.2(2) . . . . ?
Cu1 Cu2 N2 C11 132.30(19) . . . . ?
O2 Cu2 N2 C12 27.3(2) . . . . ?
O1 Cu2 N2 C12 -22.2(6) . . . . ?
N1 Cu2 N2 C12 -149.7(2) . . . . ?
O2W Cu2 N2 C12 116.5(2) . . . . ?
Cu1 Cu2 N2 C12 10.9(3) . . . . ?
C4 C24 N3 C23 176.1(3) . . . . ?
C4 C24 N3 Cu1 -63.9(3) . . . . ?
C22 C23 N3 C24 -167.7(3) . . . . ?
C22 C23 N3 Cu1 71.5(3) . . . . ?
O2 Cu1 N3 C24 8.5(7) . . . . ?
O1 Cu1 N3 C24 43.4(2) . . . . ?
N4 Cu1 N3 C24 -153.4(2) . . . . ?
Cu2 Cu1 N3 C24 29.8(3) . . . . ?
O2 Cu1 N3 C23 129.2(6) . . . . ?
O1 Cu1 N3 C23 164.2(2) . . . . ?
N4 Cu1 N3 C23 -32.7(2) . . . . ?
Cu2 Cu1 N3 C23 150.51(18) . . . . ?
C22 C21 N4 C20 -168.9(3) . . . . ?
C22 C21 N4 Cu1 70.7(3) . . . . ?
C17 C20 N4 C21 174.2(3) . . . . ?
C17 C20 N4 Cu1 -66.0(3) . . . . ?
O2 Cu1 N4 C21 151.2(2) . . . . ?
O1 Cu1 N4 C21 88.3(4) . . . . ?
N3 Cu1 N4 C21 -31.9(2) . . . . ?
Cu2 Cu1 N4 C21 144.92(19) . . . . ?
O2 Cu1 N4 C20 31.2(2) . . . . ?
O1 Cu1 N4 C20 -31.8(4) . . . . ?
N3 Cu1 N4 C20 -152.0(2) . . . . ?
Cu2 Cu1 N4 C20 24.9(3) . . . . ?
C4 C5 O1 Cu1 -3.6(4) . . . . ?
C6 C5 O1 Cu1 177.4(2) . . . . ?
C4 C5 O1 Cu2 141.1(3) . . . . ?
C6 C5 O1 Cu2 -38.0(4) . . . . ?
O2 Cu1 O1 C5 161.0(3) . . . . ?
N3 Cu1 O1 C5 -13.1(3) . . . . ?
N4 Cu1 O1 C5 -133.6(3) . . . . ?
Cu2 Cu1 O1 C5 151.2(3) . . . . ?
O2 Cu1 O1 Cu2 9.74(9) . . . . ?
N3 Cu1 O1 Cu2 -164.32(11) . . . . ?
N4 Cu1 O1 Cu2 75.2(3) . . . . ?
O2 Cu2 O1 C5 -161.9(2) . . . . ?
N1 Cu2 O1 C5 16.8(2) . . . . ?
N2 Cu2 O1 C5 -111.0(5) . . . . ?
O2W Cu2 O1 C5 110.3(2) . . . . ?
Cu1 Cu2 O1 C5 -152.2(3) . . . . ?
O2 Cu2 O1 Cu1 -9.79(10) . . . . ?
N1 Cu2 O1 Cu1 168.98(12) . . . . ?
N2 Cu2 O1 Cu1 41.2(5) . . . . ?
O2W Cu2 O1 Cu1 -97.53(10) . . . . ?
C17 C18 O2 Cu2 157.4(2) . . . . ?
C13 C18 O2 Cu2 -23.3(4) . . . . ?
C17 C18 O2 Cu1 -32.7(4) . . . . ?
C13 C18 O2 Cu1 146.7(3) . . . . ?
O1 Cu2 O2 C18 -178.2(3) . . . . ?
N1 Cu2 O2 C18 174.8(6) . . . . ?
N2 Cu2 O2 C18 12.1(3) . . . . ?
O2W Cu2 O2 C18 -83.4(3) . . . . ?
Cu1 Cu2 O2 C18 171.8(3) . . . . ?
O1 Cu2 O2 Cu1 9.99(10) . . . . ?
N1 Cu2 O2 Cu1 3.0(7) . . . . ?
N2 Cu2 O2 Cu1 -159.72(12) . . . . ?
O2W Cu2 O2 Cu1 104.73(12) . . . . ?
O1 Cu1 O2 C18 177.9(3) . . . . ?
N3 Cu1 O2 C18 -146.4(6) . . . . ?
N4 Cu1 O2 C18 15.6(3) . . . . ?
Cu2 Cu1 O2 C18 -172.0(3) . . . . ?
O1 Cu1 O2 Cu2 -10.13(10) . . . . ?
N3 Cu1 O2 Cu2 25.6(7) . . . . ?
N4 Cu1 O2 Cu2 -172.40(12) . . . . ?
