#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:19:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179890 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/86/7018694.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_7018694
loop_
_publ_author_name
'Abdul-Kadir, Maisara'
'Hanton, Lyall R.'
'Sumby, Christopher J.'
_publ_section_title
;
 Building blocks for coordination polymers: self-assembled cleft-like and
 planar discrete metallo-macrocyclic complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4497
_journal_page_last               4505
_journal_paper_doi               10.1039/c2dt12320g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C37 H34 Cu3 N12 O22'
_chemical_formula_weight         1189.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.799(3)
_cell_length_b                   19.571(4)
_cell_length_c                   13.054(3)
_cell_measurement_reflns_used    52118
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.23
_cell_volume                     4238.3(15)
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scan'
_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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52118
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.9388
_exptl_absorpt_correction_T_min  0.7728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements
via the program SADABS.
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         8308
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0833P)²+4.8812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                6806
_reflns_number_total             8308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12320g.txt
_cod_data_source_block           compound_10
_cod_original_cell_volume        4238.2(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7018694
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.39895(2) 0.49184(2) 0.20203(3) 0.00902(12) Uani 1 1 d .
N1A N 0.28223(17) 0.49151(14) 0.1419(2) 0.0074(6) Uani 1 1 d .
N1B N 0.28803(17) 0.33628(15) 0.5208(2) 0.0092(6) Uani 1 1 d .
N1C N -0.24400(17) 0.33724(15) 0.4290(2) 0.0106(6) Uani 1 1 d .
H27B H 0.397(2) 0.600(2) 0.2815(16) 0.016 Uiso 1 1 d D
Cu2 Cu 0.20231(2) 0.33871(2) 0.40505(3) 0.00880(12) Uani 1 1 d .
C2A C 0.2303(2) 0.48155(17) 0.2095(3) 0.0103(7) Uani 1 1 d .
C2B C 0.3618(2) 0.32563(17) 0.5000(3) 0.0101(7) Uani 1 1 d .
C2C C -0.3179(2) 0.33791(18) 0.4515(3) 0.0109(7) Uani 1 1 d .
Cu3 Cu -0.15857(2) 0.36018(2) 0.53821(3) 0.01052(13) Uani 1 1 d .
C3A C 0.1475(2) 0.48111(18) 0.1753(3) 0.0124(7) Uani 1 1 d .
H3A H 0.1107 0.4743 0.2227 0.015 Uiso 1 1 calc R
C3B C 0.4265(2) 0.3176(2) 0.5798(3) 0.0164(8) Uani 1 1 d .
H3B H 0.4796 0.3106 0.5655 0.020 Uiso 1 1 calc R
C3C C -0.3842(2) 0.3208(2) 0.3776(3) 0.0172(8) Uani 1 1 d .
H3C H -0.4373 0.3207 0.3940 0.021 Uiso 1 1 calc R
C4A C 0.1200(2) 0.4907(2) 0.0713(3) 0.0168(8) Uani 1 1 d .
H4A H 0.0637 0.4902 0.0466 0.020 Uiso 1 1 calc R
C4B C 0.4111(2) 0.3202(2) 0.6800(3) 0.0184(8) Uani 1 1 d .
H4B H 0.4543 0.3146 0.7359 0.022 Uiso 1 1 calc R
C4C C -0.3693(2) 0.3040(2) 0.2796(3) 0.0211(9) Uani 1 1 d .
H4C H -0.4131 0.2935 0.2266 0.025 Uiso 1 1 calc R
C5A C 0.1739(2) 0.5013(2) 0.0020(3) 0.0147(8) Uani 1 1 d .
H5A H 0.1553 0.5087 -0.0697 0.018 Uiso 1 1 calc R
C5B C 0.3329(2) 0.33092(19) 0.7012(3) 0.0134(8) Uani 1 1 d .
H5B H 0.3222 0.3321 0.7705 0.016 Uiso 1 1 calc R
C5C C -0.2903(2) 0.3022(2) 0.2572(3) 0.0181(8) Uani 1 1 d .
H5C H -0.2799 0.2898 0.1902 0.022 Uiso 1 1 calc R
C6A C 0.2553(2) 0.50078(17) 0.0411(3) 0.0103(7) Uani 1 1 d .
C6B C 0.2718(2) 0.33975(17) 0.6180(3) 0.0092(7) Uani 1 1 d .
C6C C -0.2282(2) 0.31911(18) 0.3353(3) 0.0117(7) Uani 1 1 d .
C12A C 0.2667(2) 0.46959(17) 0.3214(3) 0.0108(7) Uani 1 1 d .
C12B C 0.3628(2) 0.32049(18) 0.3837(3) 0.0117(7) Uani 1 1 d .
C12C C -0.3195(2) 0.35700(19) 0.5650(3) 0.0133(8) Uani 1 1 d .
O13A O 0.34134(14) 0.47575(13) 0.3451(2) 0.0145(5) Uani 1 1 d .
O13B O 0.29348(14) 0.31828(13) 0.32742(19) 0.0134(5) Uani 1 1 d .
O13C O -0.25020(14) 0.36847(14) 0.6176(2) 0.0173(6) Uani 1 1 d .
O14A O 0.21767(15) 0.45207(13) 0.38113(19) 0.0127(5) Uani 1 1 d .
O14B O 0.42800(14) 0.31874(15) 0.3522(2) 0.0177(6) Uani 1 1 d .
O14C O -0.38481(15) 0.36069(16) 0.5945(2) 0.0234(7) Uani 1 1 d .
C16A C 0.3223(2) 0.50874(17) -0.0236(3) 0.0099(7) Uani 1 1 d .
C16B C 0.1828(2) 0.35099(17) 0.6154(3) 0.0088(7) Uani 1 1 d .
C16C C -0.1383(2) 0.31965(18) 0.3374(3) 0.0102(7) Uani 1 1 d .
O17A O 0.39284(14) 0.50601(13) 0.02049(19) 0.0133(5) Uani 1 1 d .
O17B O 0.13906(14) 0.35353(13) 0.52855(19) 0.0103(5) Uani 1 1 d .
O17C O -0.09418(14) 0.32804(13) 0.42181(19) 0.0132(5) Uani 1 1 d .
N18A N 0.30095(16) 0.51697(15) -0.1270(2) 0.0099(6) Uani 1 1 d .
H18A H 0.2497 0.5253 -0.1497 0.012 Uiso 1 1 calc R
N18B N 0.15425(17) 0.35766(15) 0.7042(2) 0.0092(6) Uani 1 1 d .
H18B H 0.1902 0.3585 0.7610 0.011 Uiso 1 1 calc R
N18C N -0.11019(17) 0.31060(16) 0.2479(2) 0.0100(6) Uani 1 1 d .
H18C H -0.1465 0.3032 0.1927 0.012 Uiso 1 1 calc R
N21A N 0.48355(17) 0.50812(15) -0.2514(2) 0.0108(6) Uani 1 1 d .
N21B N -0.06899(17) 0.36303(15) 0.6542(2) 0.0102(6) Uani 1 1 d .
N21C N 0.11223(17) 0.32439(15) 0.2911(2) 0.0086(6) Uani 1 1 d .
C22A C 0.4363(2) 0.51469(19) -0.1772(3) 0.0113(7) Uani 1 1 d .
H22A H 0.4605 0.5202 -0.1069 0.014 Uiso 1 1 calc R
C22B C 0.0079(2) 0.36237(18) 0.6361(3) 0.0105(7) Uani 1 1 d .
H22B H 0.0183 0.3611 0.5667 0.013 Uiso 1 1 calc R
C22C C 0.0360(2) 0.32254(18) 0.3105(3) 0.0101(7) Uani 1 1 d .
H22C H 0.0261 0.3288 0.3796 0.012 Uiso 1 1 calc R
C23A C 0.3527(2) 0.51350(17) -0.2025(3) 0.0098(7) Uani 1 1 d .
C23B C 0.0724(2) 0.36357(17) 0.7175(3) 0.0078(7) Uani 1 1 d .
C23C C -0.0288(2) 0.31161(17) 0.2319(3) 0.0086(7) Uani 1 1 d .
C24A C 0.3185(2) 0.50788(18) -0.3063(3) 0.0114(7) Uani 1 1 d .
H24A H 0.2616 0.5084 -0.3256 0.014 Uiso 1 1 calc R
C24B C 0.0554(2) 0.36874(18) 0.8180(3) 0.0124(7) Uani 1 1 d .
H24B H 0.0982 0.3717 0.8749 0.015 Uiso 1 1 calc R
C24C C -0.0136(2) 0.30206(18) 0.1313(3) 0.0117(7) Uani 1 1 d .
H24C H -0.0569 0.2950 0.0760 0.014 Uiso 1 1 calc R
C25A C 0.3679(2) 0.50145(19) -0.3815(3) 0.0137(8) Uani 1 1 d .
H25A H 0.3454 0.4973 -0.4526 0.016 Uiso 1 1 calc R
C25B C -0.0233(2) 0.3696(2) 0.8350(3) 0.0162(8) Uani 1 1 d .
H25B H -0.0354 0.3729 0.9035 0.019 Uiso 1 1 calc R
C25C C 0.0653(2) 0.30297(19) 0.1125(3) 0.0140(7) Uani 1 1 d .
H25C H 0.0769 0.2959 0.0444 0.017 Uiso 1 1 calc R
C26A C 0.4503(2) 0.50122(19) -0.3508(3) 0.0139(8) Uani 1 1 d .
H26A H 0.4844 0.4960 -0.4018 0.017 Uiso 1 1 calc R
C26B C -0.0845(2) 0.36560(18) 0.7512(3) 0.0125(7) Uani 1 1 d .
H26B H -0.1389 0.3647 0.7630 0.015 Uiso 1 1 calc R
C26C C 0.1272(2) 0.31433(18) 0.1942(3) 0.0119(7) Uani 1 1 d .
H26C H 0.1814 0.3150 0.1814 0.014 Uiso 1 1 calc R
O27 O 0.39611(16) 0.59541(14) 0.2171(2) 0.0165(6) Uani 1 1 d D
H27A H 0.364(2) 0.619(2) 0.175(3) 0.034(15) Uiso 1 1 d D
O28 O 0.40859(15) 0.39062(14) 0.1737(2) 0.0139(5) Uani 1 1 d D
H28A H 0.370(2) 0.373(2) 0.135(3) 0.029(14) Uiso 1 1 d D
H28B H 0.422(3) 0.366(2) 0.232(3) 0.049(17) Uiso 1 1 d D
O29 O -0.14878(17) 0.46489(15) 0.4889(2) 0.0204(6) Uani 1 1 d D
H29A H -0.157(3) 0.494(2) 0.533(3) 0.032(14) Uiso 1 1 d D
H29B H -0.112(2) 0.472(2) 0.456(3) 0.023(12) Uiso 1 1 d D
N30 N 0.23035(19) 0.67762(17) 0.0230(3) 0.0176(7) Uani 1 1 d .
O31 O 0.20941(18) 0.71333(16) -0.0558(2) 0.0287(7) Uani 1 1 d .
O32 O 0.30034(19) 0.65622(19) 0.0432(3) 0.0451(10) Uani 1 1 d .
O33 O 0.1803(2) 0.6653(2) 0.0794(3) 0.0518(11) Uani 1 1 d .
N34 N 0.24478(18) 0.17546(15) 0.4688(2) 0.0131(6) Uani 1 1 d .
O35 O 0.18776(15) 0.21555(14) 0.4372(2) 0.0216(6) Uani 1 1 d .
O36 O 0.26448(18) 0.13132(14) 0.4077(2) 0.0229(6) Uani 1 1 d .
O37 O 0.27947(17) 0.17908(15) 0.5604(2) 0.0249(7) Uani 1 1 d .
N38 N 0.06864(17) 0.52684(16) 0.7355(3) 0.0141(7) Uani 1 1 d .
O39 O 0.02890(17) 0.52439(15) 0.6460(2) 0.0256(7) Uani 1 1 d .
O40 O 0.14440(16) 0.52089(17) 0.7458(2) 0.0277(7) Uani 1 1 d .
O41 O 0.03547(16) 0.53474(16) 0.8122(2) 0.0245(7) Uani 1 1 d .
O42 O 0.4403(3) 0.6893(3) -0.0433(4) 0.0733(15) Uani 1 1 d .
H42 H 0.3957 0.6803 -0.0251 0.088 Uiso 1 1 calc R
C43 C 0.5023(3) 0.6613(3) 0.0282(4) 0.0345(11) Uani 1 1 d .
H43A H 0.4965 0.6763 0.0983 0.052 Uiso 1 1 calc R
H43B H 0.5545 0.6767 0.0121 0.052 Uiso 1 1 calc R
H43C H 0.4995 0.6114 0.0244 0.052 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N21A Cu1 N1A 175.87(12) 3_665 .
N21A Cu1 O28 87.45(12) 3_665 .
N1A Cu1 O28 91.53(11) . .
N21A Cu1 O27 90.32(12) 3_665 .
N1A Cu1 O27 90.27(11) . .
O28 Cu1 O27 173.60(11) . .
N21A Cu1 O13A 105.47(11) 3_665 .
N1A Cu1 O13A 78.59(11) . .
O28 Cu1 O13A 94.11(10) . .
O27 Cu1 O13A 92.27(10) . .
N21A Cu1 O17A 102.09(11) 3_665 .
N1A Cu1 O17A 73.84(10) . .
O28 Cu1 O17A 85.64(10) . .
O27 Cu1 O17A 88.96(10) . .
O13A Cu1 O17A 152.41(9) . .
C6A N1A C2A 120.8(3) . .
C6A N1A Cu1 123.2(2) . .
C2A N1A Cu1 116.1(2) . .
C2B N1B C6B 122.6(3) . .
C2B N1B Cu2 116.9(2) . .
C6B N1B Cu2 120.3(2) . .
C2C N1C C6C 122.3(3) . .
C2C N1C Cu3 117.0(3) . .
C6C N1C Cu3 120.7(2) . .
N1B Cu2 N21C 170.14(12) . .
N1B Cu2 O13B 81.64(11) . .
N21C Cu2 O13B 98.47(11) . .
N1B Cu2 O17B 78.76(11) . .
N21C Cu2 O17B 100.33(11) . .
O13B Cu2 O17B 160.18(10) . .
N1B Cu2 O14A 92.60(11) . .
N21C Cu2 O14A 97.25(11) . .
O13B Cu2 O14A 90.74(10) . .
O17B Cu2 O14A 93.06(9) . .
N1A C2A C3A 120.4(3) . .
N1A C2A C12A 116.8(3) . .
C3A C2A C12A 122.8(3) . .
N1B C2B C3B 120.6(3) . .
N1B C2B C12B 111.8(3) . .
C3B C2B C12B 127.5(3) . .
N1C C2C C3C 121.4(3) . .
N1C C2C C12C 112.2(3) . .
C3C C2C C12C 126.4(3) . .
N1C Cu3 N21B 168.04(12) . .
N1C Cu3 O13C 81.75(12) . .
N21B Cu3 O13C 99.10(12) . .
N1C Cu3 O17C 78.53(11) . .
N21B Cu3 O17C 98.46(11) . .
O13C Cu3 O17C 158.52(11) . .
N1C Cu3 O29 94.82(12) . .
N21B Cu3 O29 96.75(12) . .
O13C Cu3 O29 100.29(11) . .
O17C Cu3 O29 89.80(11) . .
C4A C3A C2A 118.6(3) . .
C4A C3A H3A 120.7 . .
C2A C3A H3A 120.7 . .
C4B C3B C2B 117.9(3) . .
C4B C3B H3B 121.1 . .
C2B C3B H3B 121.1 . .
C4C C3C C2C 117.1(3) . .
C4C C3C H3C 121.4 . .
C2C C3C H3C 121.4 . .
C3A C4A C5A 120.7(3) . .
C3A C4A H4A 119.6 . .
C5A C4A H4A 119.6 . .
C3B C4B C5B 121.1(3) . .
C3B C4B H4B 119.5 . .
C5B C4B H4B 119.5 . .
C3C C4C C5C 120.9(3) . .
C3C C4C H4C 119.5 . .
C5C C4C H4C 119.5 . .
C6A C5A C4A 117.7(4) . .
C6A C5A H5A 121.1 . .
C4A C5A H5A 121.1 . .
C6B C5B C4B 117.9(3) . .
C6B C5B H5B 121.0 . .
C4B C5B H5B 121.0 . .
C6C C5C C4C 118.0(3) . .
C6C C5C H5C 121.0 . .
C4C C5C H5C 121.0 . .
N1A C6A C5A 121.7(3) . .
N1A C6A C16A 113.4(3) . .
C5A C6A C16A 124.9(3) . .
N1B C6B C5B 120.0(3) . .
N1B C6B C16B 109.6(3) . .
C5B C6B C16B 130.4(3) . .
N1C C6C C5C 120.2(3) . .
N1C C6C C16C 108.9(3) . .
C5C C6C C16C 130.9(3) . .
O13A C12A O14A 126.8(3) . .
O13A C12A C2A 117.5(3) . .
O14A C12A C2A 115.7(3) . .
O14B C12B O13B 125.9(3) . .
O14B C12B C2B 119.0(3) . .
O13B C12B C2B 115.1(3) . .
O14C C12C O13C 127.5(4) . .
O14C C12C C2C 118.2(3) . .
O13C C12C C2C 114.2(3) . .
C12A O13A Cu1 110.7(2) . .
C12B O13B Cu2 113.8(2) . .
C12C O13C Cu3 114.8(2) . .
C12A O14A Cu2 116.7(2) . .
O17A C16A N18A 123.7(3) . .
O17A C16A C6A 118.6(3) . .
N18A C16A C6A 117.7(3) . .
O17B C16B N18B 123.0(3) . .
O17B C16B C6B 117.7(3) . .
N18B C16B C6B 119.2(3) . .
O17C C16C N18C 123.4(3) . .
O17C C16C C6C 118.4(3) . .
N18C C16C C6C 118.3(3) . .
C16A O17A Cu1 111.0(2) . .
C16B O17B Cu2 113.4(2) . .
C16C O17C Cu3 112.3(2) . .
C16A N18A C23A 126.5(3) . .
C16A N18A H18A 116.7 . .
C23A N18A H18A 116.7 . .
C16B N18B C23B 127.3(3) . .
C16B N18B H18B 116.4 . .
C23B N18B H18B 116.4 . .
C16C N18C C23C 127.5(3) . .
C16C N18C H18C 116.2 . .
C23C N18C H18C 116.2 . .
C26A N21A C22A 120.2(3) . .
C26A N21A Cu1 124.0(2) . 3_665
C22A N21A Cu1 115.8(2) . 3_665
C26B N21B C22B 120.1(3) . .
C26B N21B Cu3 119.6(2) . .
C22B N21B Cu3 120.3(2) . .
C26C N21C C22C 119.9(3) . .
C26C N21C Cu2 119.8(2) . .
C22C N21C Cu2 120.2(2) . .
N21A C22A C23A 120.9(3) . .
N21A C22A H22A 119.6 . .
C23A C22A H22A 119.6 . .
N21B C22B C23B 121.2(3) . .
N21B C22B H22B 119.4 . .
C23B C22B H22B 119.4 . .
N21C C22C C23C 121.6(3) . .
N21C C22C H22C 119.2 . .
C23C C22C H22C 119.2 . .
C24A C23A C22A 118.6(3) . .
C24A C23A N18A 118.5(3) . .
C22A C23A N18A 122.8(3) . .
C24B C23B C22B 118.1(3) . .
C24B C23B N18B 118.0(3) . .
C22B C23B N18B 123.9(3) . .
C24C C23C C22C 118.7(3) . .
C24C C23C N18C 117.6(3) . .
C22C C23C N18C 123.7(3) . .
C25A C24A C23A 119.7(3) . .
C25A C24A H24A 120.1 . .
C23A C24A H24A 120.1 . .
C25B C24B C23B 119.9(3) . .
C25B C24B H24B 120.0 . .
C23B C24B H24B 120.0 . .
C25C C24C C23C 119.2(3) . .
C25C C24C H24C 120.4 . .
C23C C24C H24C 120.4 . .
C26A C25A C24A 118.7(4) . .
C26A C25A H25A 120.7 . .
C24A C25A H25A 120.7 . .
C24B C25B C26B 119.1(3) . .
C24B C25B H25B 120.5 . .
C26B C25B H25B 120.5 . .
C26C C25C C24C 119.3(3) . .
C26C C25C H25C 120.3 . .
C24C C25C H25C 120.3 . .
N21A C26A C25A 121.9(3) . .
N21A C26A H26A 119.0 . .
C25A C26A H26A 119.0 . .
N21B C26B C25B 121.5(3) . .
N21B C26B H26B 119.2 . .
C25B C26B H26B 119.2 . .
N21C C26C C25C 121.3(3) . .
N21C C26C H26C 119.4 . .
C25C C26C H26C 119.4 . .
Cu1 O27 H27B 102(3) . .
Cu1 O27 H27A 120(3) . .
H27B O27 H27A 120(5) . .
Cu1 O28 H28A 116(3) . .
Cu1 O28 H28B 113(4) . .
H28A O28 H28B 111(5) . .
Cu3 O29 H29A 115(3) . .
Cu3 O29 H29B 115(3) . .
H29A O29 H29B 117(5) . .
O33 N30 O32 121.6(4) . .
O33 N30 O31 118.4(4) . .
O32 N30 O31 120.0(4) . .
O37 N34 O36 121.2(3) . .
O37 N34 O35 119.8(3) . .
O36 N34 O35 119.0(3) . .
O41 N38 O39 121.4(3) . .
O41 N38 O40 120.2(3) . .
O39 N38 O40 118.4(3) . .
C43 O42 H42 109.5 . .
O42 C43 H43A 109.5 . .
O42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N21A 1.978(3) 3_665
Cu1 N1A 1.994(3) .
Cu1 O28 2.026(3) .
Cu1 O27 2.038(3) .
Cu1 O13A 2.256(3) .
Cu1 O17A 2.372(3) .
N1A C6A 1.335(5) .
N1A C2A 1.350(4) .
N1B C2B 1.327(4) .
N1B C6B 1.342(5) .
N1B Cu2 1.917(3) .
N1C C2C 1.320(4) .
N1C C6C 1.339(5) .
N1C Cu3 1.910(3) .
Cu2 N21C 1.968(3) .
Cu2 O13B 2.005(2) .
Cu2 O17B 2.086(2) .
Cu2 O14A 2.261(3) .
C2A C3A 1.392(5) .
C2A C12A 1.511(5) .
C2B C3B 1.391(5) .
C2B C12B 1.524(5) .
C2C C3C 1.395(5) .
C2C C12C 1.532(5) .
Cu3 N21B 1.960(3) .
Cu3 O13C 1.993(3) .
Cu3 O17C 2.096(2) .
Cu3 O29 2.162(3) .
C3A C4A 1.376(5) .
C3A H3A 0.9500 .
C3B C4B 1.373(5) .
C3B H3B 0.9500 .
C3C C4C 1.382(6) .
C3C H3C 0.9500 .
C4A C5A 1.392(5) .
C4A H4A 0.9500 .
C4B C5B 1.401(5) .
C4B H4B 0.9500 .
C4C C5C 1.403(5) .
C4C H4C 0.9500 .
C5A C6A 1.383(5) .
C5A H5A 0.9500 .
C5B C6B 1.383(5) .
C5B H5B 0.9500 .
C5C C6C 1.379(5) .
C5C H5C 0.9500 .
C6A C16A 1.517(5) .
C6B C16B 1.506(5) .
C6C C16C 1.506(4) .
C12A O13A 1.249(4) .
C12A O14A 1.267(4) .
C12B O14B 1.230(4) .
C12B O13B 1.276(4) .
C12C O14C 1.221(4) .
C12C O13C 1.275(4) .
C16A O17A 1.234(4) .
C16A N18A 1.351(5) .
C16B O17B 1.252(4) .
C16B N18B 1.328(5) .
C16C O17C 1.238(4) .
C16C N18C 1.339(5) .
N18A C23A 1.415(4) .
N18A H18A 0.8800 .
N18B C23B 1.418(4) .
N18B H18B 0.8800 .
N18C C23C 1.415(4) .
N18C H18C 0.8800 .
N21A C26A 1.336(5) .
N21A C22A 1.351(5) .
N21A Cu1 1.978(3) 3_665
N21B C26B 1.334(5) .
N21B C22B 1.349(4) .
N21C C26C 1.343(5) .
N21C C22C 1.345(4) .
C22A C23A 1.391(5) .
C22A H22A 0.9500 .
C22B C23B 1.392(5) .
C22B H22B 0.9500 .
C22C C23C 1.390(5) .
C22C H22C 0.9500 .
C23A C24A 1.390(5) .
C23B C24B 1.389(5) .
C23C C24C 1.389(5) .
C24A C25A 1.387(5) .
C24A H24A 0.9500 .
C24B C25B 1.375(5) .
C24B H24B 0.9500 .
C24C C25C 1.387(5) .
C24C H24C 0.9500 .
C25A C26A 1.379(5) .
C25A H25A 0.9500 .
C25B C26B 1.380(5) .
C25B H25B 0.9500 .
C25C C26C 1.385(5) .
C25C H25C 0.9500 .
C26A H26A 0.9500 .
C26B H26B 0.9500 .
C26C H26C 0.9500 .
O27 H27B 0.843(19) .
O27 H27A 0.842(19) .
O28 H28A 0.832(19) .
O28 H28B 0.89(2) .
O29 H29A 0.837(19) .
O29 H29B 0.829(19) .
N30 O33 1.225(5) .
N30 O32 1.237(5) .
N30 O31 1.248(4) .
N34 O37 1.247(4) .
N34 O36 1.255(4) .
N34 O35 1.256(4) .
N38 O41 1.231(4) .
N38 O39 1.252(4) .
N38 O40 1.264(4) .
O42 C43 1.396(6) .
O42 H42 0.8400 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
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
N21A Cu1 N1A C6A -11.7(18) 3_665
O28 Cu1 N1A C6A -87.4(3) .
O27 Cu1 N1A C6A 86.4(3) .
O13A Cu1 N1A C6A 178.7(3) .
O17A Cu1 N1A C6A -2.4(3) .
N21A Cu1 N1A C2A 168.6(16) 3_665
O28 Cu1 N1A C2A 92.9(2) .
O27 Cu1 N1A C2A -93.3(2) .
O13A Cu1 N1A C2A -1.0(2) .
O17A Cu1 N1A C2A 177.9(3) .
C2B N1B Cu2 N21C 93.4(7) .
C6B N1B Cu2 N21C -81.4(7) .
C2B N1B Cu2 O13B 2.0(2) .
C6B N1B Cu2 O13B -172.8(3) .
C2B N1B Cu2 O17B 179.0(3) .
C6B N1B Cu2 O17B 4.2(2) .
C2B N1B Cu2 O14A -88.4(3) .
C6B N1B Cu2 O14A 96.8(3) .
C6A N1A C2A C3A -0.3(5) .
Cu1 N1A C2A C3A 179.4(3) .
C6A N1A C2A C12A 178.3(3) .
Cu1 N1A C2A C12A -2.0(4) .
C6B N1B C2B C3B -0.1(5) .
Cu2 N1B C2B C3B -174.8(3) .
C6B N1B C2B C12B 177.2(3) .
Cu2 N1B C2B C12B 2.5(4) .
C6C N1C C2C C3C -1.2(5) .
Cu3 N1C C2C C3C -178.9(3) .
C6C N1C C2C C12C 177.1(3) .
Cu3 N1C C2C C12C -0.6(4) .
C2C N1C Cu3 N21B 95.8(6) .
C6C N1C Cu3 N21B -81.9(7) .
C2C N1C Cu3 O13C 0.8(3) .
C6C N1C Cu3 O13C -176.9(3) .
C2C N1C Cu3 O17C 172.3(3) .
C6C N1C Cu3 O17C -5.4(3) .
C2C N1C Cu3 O29 -98.9(3) .
C6C N1C Cu3 O29 83.4(3) .
N1A C2A C3A C4A 0.2(5) .
C12A C2A C3A C4A -178.3(3) .
N1B C2B C3B C4B 0.8(5) .
C12B C2B C3B C4B -176.0(4) .
N1C C2C C3C C4C -0.8(6) .
C12C C2C C3C C4C -178.9(4) .
C2A C3A C4A C5A -0.6(6) .
C2B C3B C4B C5B -0.3(6) .
C2C C3C C4C C5C 2.0(6) .
C3A C4A C5A C6A 0.9(6) .
C3B C4B C5B C6B -0.8(6) .
C3C C4C C5C C6C -1.3(6) .
C2A N1A C6A C5A 0.7(5) .
Cu1 N1A C6A C5A -179.0(3) .
C2A N1A C6A C16A -178.0(3) .
Cu1 N1A C6A C16A 2.3(4) .
C4A C5A C6A N1A -1.0(5) .
C4A C5A C6A C16A 177.6(3) .
C2B N1B C6B C5B -1.1(5) .
Cu2 N1B C6B C5B 173.4(3) .
C2B N1B C6B C16B -179.0(3) .
Cu2 N1B C6B C16B -4.5(4) .
C4B C5B C6B N1B 1.6(5) .
C4B C5B C6B C16B 179.0(4) .
C2C N1C C6C C5C 2.0(5) .
Cu3 N1C C6C C5C 179.6(3) .
C2C N1C C6C C16C -176.5(3) .
Cu3 N1C C6C C16C 1.1(4) .
C4C C5C C6C N1C -0.7(6) .
C4C C5C C6C C16C 177.4(4) .
N1A C2A C12A O13A 6.2(5) .
C3A C2A C12A O13A -175.2(3) .
N1A C2A C12A O14A -171.6(3) .
C3A C2A C12A O14A 7.0(5) .
N1B C2B C12B O14B 171.5(3) .
C3B C2B C12B O14B -11.4(6) .
N1B C2B C12B O13B -8.6(4) .
C3B C2B C12B O13B 168.5(4) .
N1C C2C C12C O14C 178.5(3) .
C3C C2C C12C O14C -3.2(6) .
N1C C2C C12C O13C -0.3(5) .
C3C C2C C12C O13C 177.9(4) .
O14A C12A O13A Cu1 171.0(3) .
C2A C12A O13A Cu1 -6.6(4) .
N21A Cu1 O13A C12A -174.9(2) 3_665
N1A Cu1 O13A C12A 4.4(2) .
O28 Cu1 O13A C12A -86.4(2) .
O27 Cu1 O13A C12A 94.2(2) .
O17A Cu1 O13A C12A 2.1(4) .
O14B C12B O13B Cu2 -169.9(3) .
C2B C12B O13B Cu2 10.2(4) .
N1B Cu2 O13B C12B -7.1(2) .
N21C Cu2 O13B C12B -177.1(2) .
O17B Cu2 O13B C12B -15.7(5) .
O14A Cu2 O13B C12B 85.5(2) .
O14C C12C O13C Cu3 -177.7(3) .
C2C C12C O13C Cu3 1.0(4) .
N1C Cu3 O13C C12C -1.0(3) .
N21B Cu3 O13C C12C -169.0(3) .
O17C Cu3 O13C C12C -24.5(5) .
O29 Cu3 O13C C12C 92.4(3) .
O13A C12A O14A Cu2 -83.8(4) .
C2A C12A O14A Cu2 93.8(3) .
N1B Cu2 O14A C12A 89.4(3) .
N21C Cu2 O14A C12A -90.9(3) .
O13B Cu2 O14A C12A 7.7(3) .
O17B Cu2 O14A C12A 168.3(3) .
N1A C6A C16A O17A 0.1(5) .
C5A C6A C16A O17A -178.6(3) .
N1A C6A C16A N18A 178.7(3) .
C5A C6A C16A N18A 0.0(5) .
N1B C6B C16B O17B 1.8(4) .
C5B C6B C16B O17B -175.9(3) .
N1B C6B C16B N18B -178.3(3) .
C5B C6B C16B N18B 4.1(6) .
N1C C6C C16C O17C 8.0(4) .
C5C C6C C16C O17C -170.3(4) .
N1C C6C C16C N18C -172.4(3) .
C5C C6C C16C N18C 9.2(6) .
N18A C16A O17A Cu1 179.7(3) .
C6A C16A O17A Cu1 -1.8(4) .
N21A Cu1 O17A C16A -178.4(2) 3_665
N1A Cu1 O17A C16A 2.2(2) .
O28 Cu1 O17A C16A 95.1(2) .
O27 Cu1 O17A C16A -88.3(2) .
O13A Cu1 O17A C16A 4.6(4) .
N18B C16B O17B Cu2 -178.5(3) .
C6B C16B O17B Cu2 1.4(4) .
N1B Cu2 O17B C16B -2.9(2) .
N21C Cu2 O17B C16B 167.1(2) .
O13B Cu2 O17B C16B 5.8(4) .
O14A Cu2 O17B C16B -95.0(2) .
N18C C16C O17C Cu3 168.3(3) .
C6C C16C O17C Cu3 -12.1(4) .
N1C Cu3 O17C C16C 9.6(2) .
N21B Cu3 O17C C16C 177.8(2) .
O13C Cu3 O17C C16C 33.3(4) .
O29 Cu3 O17C C16C -85.4(2) .
O17A C16A N18A C23A 10.2(6) .
C6A C16A N18A C23A -168.3(3) .
O17B C16B N18B C23B 4.8(5) .
C6B C16B N18B C23B -175.1(3) .
O17C C16C N18C C23C -2.7(6) .
C6C C16C N18C C23C 177.7(3) .
N1C Cu3 N21B C26B -89.7(6) .
O13C Cu3 N21B C26B 3.4(3) .
O17C Cu3 N21B C26B -164.1(3) .
O29 Cu3 N21B C26B 105.1(3) .
N1C Cu3 N21B C22B 90.3(6) .
O13C Cu3 N21B C22B -176.6(3) .
O17C Cu3 N21B C22B 15.8(3) .
O29 Cu3 N21B C22B -75.0(3) .
N1B Cu2 N21C C26C -97.8(7) .
O13B Cu2 N21C C26C -7.9(3) .
O17B Cu2 N21C C26C 178.4(3) .
O14A Cu2 N21C C26C 83.9(3) .
N1B Cu2 N21C C22C 80.1(7) .
O13B Cu2 N21C C22C 170.0(3) .
O17B Cu2 N21C C22C -3.7(3) .
O14A Cu2 N21C C22C -98.2(3) .
C26A N21A C22A C23A 0.9(5) .
Cu1 N21A C22A C23A -178.3(3) 3_665
C26B N21B C22B C23B 0.7(5) .
Cu3 N21B C22B C23B -179.2(3) .
C26C N21C C22C C23C -1.2(5) .
Cu2 N21C C22C C23C -179.1(3) .
N21A C22A C23A C24A -2.3(5) .
N21A C22A C23A N18A 176.9(3) .
C16A N18A C23A C24A 165.7(3) .
C16A N18A C23A C22A -13.5(5) .
N21B C22B C23B C24B -3.0(5) .
N21B C22B C23B N18B 174.9(3) .
C16B N18B C23B C24B 178.7(3) .
C16B N18B C23B C22B 0.8(5) .
N21C C22C C23C C24C 0.4(5) .
N21C C22C C23C N18C -178.7(3) .
C16C N18C C23C C24C -178.9(3) .
C16C N18C C23C C22C 0.1(6) .
C22A C23A C24A C25A 2.0(5) .
N18A C23A C24A C25A -177.3(3) .
C22B C23B C24B C25B 2.7(5) .
N18B C23B C24B C25B -175.3(3) .
C22C C23C C24C C25C 0.7(5) .
N18C C23C C24C C25C 179.8(3) .
C23A C24A C25A C26A -0.4(5) .
C23B C24B C25B C26B -0.3(6) .
C23C C24C C25C C26C -0.9(5) .
C22A N21A C26A C25A 0.9(5) .
Cu1 N21A C26A C25A 179.9(3) 3_665
C24A C25A C26A N21A -1.1(6) .
C22B N21B C26B C25B 1.9(5) .
Cu3 N21B C26B C25B -178.2(3) .
C24B C25B C26B N21B -2.1(6) .
C22C N21C C26C C25C 1.0(5) .
Cu2 N21C C26C C25C 178.9(3) .
C24C C25C C26C N21C 0.1(5) .
