#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:33:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179485 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/82/4338272.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_4338272
loop_
_publ_author_name
'Lin, Lang'
'Yu, Rongmin'
'Wu, Xiao-Yuan'
'Yang, Wen-Bin'
'Zhang, Jian'
'Guo, Xiang-Guang'
'Lin, Zu-Jin'
'Lu, Can-Zhong'
_publ_section_title
;
 Enantioselective inclusion of alcohols by solvent-controlled assembled
 flexible metal-organic frameworks.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4794
_journal_page_last               4796
_journal_paper_doi               10.1021/ic500436g
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H40 Cu2 N10 O6'
_chemical_formula_sum            'C30 H40 Cu2 N10 O6'
_chemical_formula_weight         763.80
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_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-2013
_cell_angle_alpha                90.337(4)
_cell_angle_beta                 113.571(6)
_cell_angle_gamma                98.063(4)
_cell_formula_units_Z            1
_cell_length_a                   9.0711(5)
_cell_length_b                   9.6401(4)
_cell_length_c                   11.0829(7)
_cell_measurement_reflns_used    3868
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.8193
_cell_measurement_theta_min      4.3590
_cell_volume                     877.46(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
;
_computing_molecular_graphics    ¡¯DIAMOND¡¯
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7315
_diffrn_reflns_point_group_measured_fraction_full 0.585
_diffrn_reflns_point_group_measured_fraction_max 0.565
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.025
_diffrn_reflns_theta_min         4.363
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0565P)²+0.5031P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.158
_reflns_Friedel_fraction_full    0.172
_reflns_Friedel_fraction_max     0.154
_reflns_number_gt                3914
_reflns_number_total             4205
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic500436g_si_001.cif
_cod_data_source_block           L-1
_cod_depositor_comments
'Adding full bibliography for 4338272--4338281.cif.'
_cod_database_code               4338272
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.695
_shelx_estimated_absorpt_t_max   0.828
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.60226(6) 0.66636(5) 0.14592(5) 0.0196(2) Uani 1 1 d . .
Cu2 Cu 0.74167(7) 0.84499(5) -0.25049(5) 0.0199(2) Uani 1 1 d . .
O1 O 0.7587(7) 0.7117(5) 0.3371(5) 0.0205(11) Uani 1 1 d . .
O5 O 0.5917(7) 0.7975(6) -0.4405(5) 0.0222(12) Uani 1 1 d . .
O4 O 0.8333(7) 0.8841(6) -0.0520(5) 0.0227(12) Uani 1 1 d . .
O3 O 0.5087(7) 0.6294(6) -0.0535(5) 0.0228(12) Uani 1 1 d . .
O2 O 0.9817(7) 0.8579(6) 0.4618(5) 0.0279(13) Uani 1 1 d . .
N2 N 0.5706(8) 0.7267(7) -0.2234(6) 0.0196(13) Uani 1 1 d . .
N5 N 0.4716(9) 0.4984(7) 0.1727(6) 0.0213(14) Uani 1 1 d . .
O6 O 0.3627(8) 0.6588(7) -0.5695(5) 0.0298(13) Uani 1 1 d . .
N1 N 0.7654(9) 0.7902(7) 0.1148(6) 0.0213(13) Uani 1 1 d . .
N7 N 0.8737(8) 1.0143(7) -0.2756(6) 0.0214(13) Uani 1 1 d . .
N9 N 0.8795(9) 0.6762(7) -0.2723(6) 0.0239(14) Uani 1 1 d . .
N3 N 0.4650(8) 0.8383(7) 0.1736(6) 0.0201(13) Uani 1 1 d . .
N6 N 0.3671(8) 0.5062(6) 0.2307(6) 0.0210(13) Uani 1 1 d . .
H6 H 0.3630 0.5813 0.2707 0.025 Uiso 1 1 calc R U
N8 N 0.9801(8) 1.0080(7) -0.3330(6) 0.0226(14) Uani 1 1 d . .
H8 H 0.9854 0.9346 -0.3746 0.027 Uiso 1 1 calc R U
C4 C 0.7471(10) 0.8039(8) -0.0062(7) 0.0204(15) Uani 1 1 d . .
N10 N 0.8426(8) 0.6150(6) -0.3933(6) 0.0212(13) Uani 1 1 d . .
H10 H 0.7815 0.6466 -0.4658 0.025 Uiso 1 1 calc R U
N4 N 0.5006(9) 0.8953(7) 0.2962(6) 0.0249(15) Uani 1 1 d . .
H4 H 0.5630 0.8629 0.3677 0.030 Uiso 1 1 calc R U
C5 C 0.5946(10) 0.7088(8) -0.1015(8) 0.0194(14) Uani 1 1 d . .
C14 C 0.2353(10) 1.1390(8) 0.1042(8) 0.0284(18) Uani 1 1 d . .
H14A H 0.1925 1.1280 0.0087 0.034 Uiso 1 1 calc R U
H14B H 0.1435 1.1208 0.1289 0.034 Uiso 1 1 calc R U
C26 C 0.9970(10) 0.4796(8) -0.2584(8) 0.0230(16) Uani 1 1 d . .
C1 C 0.8774(10) 0.8084(8) 0.3523(7) 0.0220(16) Uani 1 1 d . .
C7 C 0.4631(9) 0.7074(8) -0.4604(7) 0.0221(15) Uani 1 1 d . .
C11 C 0.3423(10) 1.0292(8) 0.1594(7) 0.0218(16) Uani 1 1 d . .
C25 C 1.1098(10) 0.3737(7) -0.1963(8) 0.0248(16) Uani 1 1 d . .
H25A H 1.2065 0.3960 -0.2141 0.030 Uiso 1 1 calc R U
H25B H 1.1436 0.3825 -0.1014 0.030 Uiso 1 1 calc R U
C10 C 0.3708(9) 0.9237(8) 0.0912(6) 0.0218(16) Uani 1 1 d . .
C29 C 0.9738(9) 0.5937(7) -0.1881(8) 0.0218(16) Uani 1 1 d . .
C18 C 0.2699(11) 0.3828(8) 0.2191(8) 0.0232(16) Uani 1 1 d . .
C15 C 0.3139(10) 0.2894(8) 0.1468(7) 0.0225(16) Uani 1 1 d . .
C22 C 1.0759(10) 1.1327(8) -0.3155(7) 0.0226(15) Uani 1 1 d . .
C28 C 0.9126(11) 0.4983(7) -0.3876(8) 0.0252(16) Uani 1 1 d . .
C24 C 1.0343(10) 1.2248(8) -0.2453(8) 0.0225(16) Uani 1 1 d . .
C12 C 0.4278(11) 1.0079(9) 0.2936(7) 0.0262(17) Uani 1 1 d . .
C21 C 0.9026(9) 1.1463(7) -0.2218(7) 0.0209(15) Uani 1 1 d . .
C9 C 0.3126(12) 0.8972(9) -0.0562(8) 0.032(2) Uani 1 1 d . .
H9A H 0.3147 0.8008 -0.0765 0.049 Uiso 1 1 calc R U
H9B H 0.3826 0.9570 -0.0867 0.049 Uiso 1 1 calc R U
H9C H 0.2033 0.9170 -0.0991 0.049 Uiso 1 1 calc R U
C19 C 0.1458(11) 0.3672(9) 0.2763(9) 0.0325(18) Uani 1 1 d . .
H19A H 0.1987 0.3619 0.3700 0.049 Uiso 1 1 calc R U
H19B H 0.0696 0.2829 0.2381 0.049 Uiso 1 1 calc R U
H19C H 0.0892 0.4467 0.2576 0.049 Uiso 1 1 calc R U
C17 C 0.4363(10) 0.3649(8) 0.1206(7) 0.0240(16) Uani 1 1 d . .
C30 C 1.0368(11) 0.6209(9) -0.0433(8) 0.0315(19) Uani 1 1 d . .
H30A H 1.0187 0.7125 -0.0233 0.047 Uiso 1 1 calc R U
H30B H 1.1513 0.6166 -0.0044 0.047 Uiso 1 1 calc R U
H30C H 0.9811 0.5513 -0.0081 0.047 Uiso 1 1 calc R U
C23 C 1.2072(11) 1.1518(9) -0.3676(8) 0.0305(18) Uani 1 1 d . .
H23A H 1.3115 1.1531 -0.2959 0.046 Uiso 1 1 calc R U
H23B H 1.2055 1.2389 -0.4093 0.046 Uiso 1 1 calc R U
H23C H 1.1882 1.0756 -0.4307 0.046 Uiso 1 1 calc R U
C6 C 0.4340(9) 0.6590(8) -0.3390(7) 0.0226(15) Uani 1 1 d . .
H6A H 0.4272 0.5568 -0.3367 0.027 Uiso 1 1 calc R U
C20 C 0.8121(12) 1.1924(9) -0.1498(8) 0.034(2) Uani 1 1 d . .
H20A H 0.7249 1.2375 -0.2080 0.051 Uiso 1 1 calc R U
H20B H 0.8837 1.2575 -0.0774 0.051 Uiso 1 1 calc R U
H20C H 0.7680 1.1126 -0.1166 0.051 Uiso 1 1 calc R U
C16 C 0.5311(10) 0.3138(8) 0.0465(8) 0.0284(18) Uani 1 1 d . .
H16A H 0.4632 0.3022 -0.0463 0.043 Uiso 1 1 calc R U
H16B H 0.5635 0.2254 0.0774 0.043 Uiso 1 1 calc R U
H16C H 0.6261 0.3815 0.0617 0.043 Uiso 1 1 calc R U
C13 C 0.4454(15) 1.0843(10) 0.4179(9) 0.045(2) Uani 1 1 d . .
H13A H 0.3610 1.0432 0.4441 0.068 Uiso 1 1 calc R U
H13B H 0.4366 1.1813 0.4027 0.068 Uiso 1 1 calc R U
H13C H 0.5497 1.0774 0.4865 0.068 Uiso 1 1 calc R U
C27 C 0.8926(12) 0.4173(9) -0.5096(8) 0.039(2) Uani 1 1 d . .
H27A H 0.8349 0.4659 -0.5855 0.058 Uiso 1 1 calc R U
H27B H 0.8322 0.3257 -0.5149 0.058 Uiso 1 1 calc R U
H27C H 0.9978 0.4082 -0.5070 0.058 Uiso 1 1 calc R U
C3 C 0.8623(7) 1.0268(5) 0.2310(4) 0.0324(10) Uani 1 1 d . .
H3A H 0.8747 1.0709 0.1575 0.049 Uiso 1 1 calc R U
H3B H 0.9406 1.0760 0.3118 0.049 Uiso 1 1 calc R U
H3C H 0.7544 1.0295 0.2256 0.049 Uiso 1 1 calc R U
C8 C 0.2730(6) 0.7029(6) -0.3486(5) 0.0369(11) Uani 1 1 d . .
H8A H 0.2464 0.6647 -0.2787 0.055 Uiso 1 1 calc R U
H8B H 0.1876 0.6677 -0.4322 0.055 Uiso 1 1 calc R U
H8C H 0.2847 0.8034 -0.3410 0.055 Uiso 1 1 calc R U
C2 C 0.8901(10) 0.8725(8) 0.2284(7) 0.0272(16) Uani 1 1 d . .
H2 H 0.9980 0.8682 0.2295 0.033 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N1 Cu1 N5 163.4(3) . .
N1 Cu1 O1 82.7(2) . .
N5 Cu1 O1 97.4(2) . .
N1 Cu1 O3 82.6(3) . .
N5 Cu1 O3 94.2(2) . .
O1 Cu1 O3 162.8(2) . .
N1 Cu1 N3 96.0(3) . .
N5 Cu1 N3 100.6(3) . .
O1 Cu1 N3 87.4(2) . .
O3 Cu1 N3 103.0(2) . .
N2 Cu2 N7 160.8(3) . .
N2 Cu2 O5 82.1(2) . .
N7 Cu2 O5 97.6(2) . .
N2 Cu2 O4 83.6(2) . .
N7 Cu2 O4 93.4(2) . .
O5 Cu2 O4 163.8(2) . .
N2 Cu2 N9 98.1(3) . .
N7 Cu2 N9 101.0(3) . .
O5 Cu2 N9 87.2(2) . .
O4 Cu2 N9 102.4(2) . .
C1 O1 Cu1 113.2(5) . .
C7 O5 Cu2 115.0(5) . .
C4 O4 Cu2 108.9(5) . .
C5 O3 Cu1 109.9(5) . .
C5 N2 C6 126.4(7) . .
C5 N2 Cu2 115.8(5) . .
C6 N2 Cu2 117.6(5) . .
C17 N5 N6 104.7(7) . .
C17 N5 Cu1 131.8(6) . .
N6 N5 Cu1 122.2(5) . .
C4 N1 C2 125.2(7) . .
C4 N1 Cu1 117.9(6) . .
C2 N1 Cu1 116.6(5) . .
N8 N7 C21 106.9(7) . .
N8 N7 Cu2 122.4(5) . .
C21 N7 Cu2 129.5(5) . .
C29 N9 N10 104.5(7) . .
C29 N9 Cu2 134.0(6) . .
N10 N9 Cu2 119.8(5) . .
C10 N3 N4 104.4(6) . .
C10 N3 Cu1 133.9(5) . .
N4 N3 Cu1 120.2(5) . .
C18 N6 N5 112.5(6) . .
C18 N6 H6 123.8 . .
N5 N6 H6 123.8 . .
N7 N8 C22 110.4(7) . .
N7 N8 H8 124.8 . .
C22 N8 H8 124.8 . .
O4 C4 N1 129.6(8) . .
O4 C4 C5 119.3(5) . .
N1 C4 C5 111.1(6) . .
C28 N10 N9 112.5(6) . .
C28 N10 H10 123.7 . .
N9 N10 H10 123.7 . .
N3 N4 C12 112.6(6) . .
N3 N4 H4 123.7 . .
C12 N4 H4 123.7 . .
N2 C5 O3 129.9(8) . .
N2 C5 C4 111.6(5) . .
O3 C5 C4 118.4(5) . .
C15 C14 C11 116.4(6) 1_565 .
C15 C14 H14A 108.2 1_565 .
C11 C14 H14A 108.2 . .
C15 C14 H14B 108.2 1_565 .
C11 C14 H14B 108.2 . .
H14A C14 H14B 107.3 . .
C28 C26 C29 105.1(7) . .
C28 C26 C25 129.3(8) . .
C29 C26 C25 125.2(7) . .
O2 C1 O1 123.7(7) . .
O2 C1 C2 117.5(7) . .
O1 C1 C2 118.8(6) . .
O6 C7 O5 124.5(7) . .
O6 C7 C6 117.9(7) . .
O5 C7 C6 117.6(6) . .
C12 C11 C10 105.2(7) . .
C12 C11 C14 126.8(8) . .
C10 C11 C14 127.9(7) . .
C24 C25 C26 113.7(7) 1_545 .
C24 C25 H25A 108.8 1_545 .
C26 C25 H25A 108.8 . .
C24 C25 H25B 108.8 1_545 .
C26 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
N3 C10 C11 111.6(6) . .
N3 C10 C9 119.9(7) . .
C11 C10 C9 128.4(7) . .
N9 C29 C26 110.6(7) . .
N9 C29 C30 122.1(7) . .
C26 C29 C30 127.3(7) . .
N6 C18 C15 105.7(7) . .
N6 C18 C19 121.6(7) . .
C15 C18 C19 132.7(8) . .
C18 C15 C17 105.8(7) . .
C18 C15 C14 125.6(8) . 1_545
C17 C15 C14 128.5(8) . 1_545
N8 C22 C24 109.1(7) . .
N8 C22 C23 120.6(8) . .
C24 C22 C23 130.3(8) . .
N10 C28 C26 107.2(7) . .
N10 C28 C27 121.5(7) . .
C26 C28 C27 131.3(7) . .
C22 C24 C21 104.9(7) . .
C22 C24 C25 129.2(8) . 1_565
C21 C24 C25 125.9(8) . 1_565
N4 C12 C11 106.1(7) . .
N4 C12 C13 121.7(7) . .
C11 C12 C13 132.2(8) . .
N7 C21 C24 108.7(7) . .
N7 C21 C20 122.6(7) . .
C24 C21 C20 128.6(7) . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N5 C17 C15 111.3(7) . .
N5 C17 C16 120.7(7) . .
C15 C17 C16 128.0(7) . .
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 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N2 C6 C8 111.4(6) . .
N2 C6 C7 107.4(6) . .
C8 C6 C7 108.1(6) . .
N2 C6 H6A 110.0 . .
C8 C6 H6A 110.0 . .
C7 C6 H6A 110.0 . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C28 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
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 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C2 C3 111.7(6) . .
N1 C2 C1 107.0(6) . .
C3 C2 C1 107.5(6) . .
N1 C2 H2 110.2 . .
C3 C2 H2 110.2 . .
C1 C2 H2 110.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.911(7) .
Cu1 N5 1.965(7) .
Cu1 O1 2.026(5) .
Cu1 O3 2.034(5) .
Cu1 N3 2.296(6) .
Cu2 N2 1.918(6) .
Cu2 N7 1.975(7) .
Cu2 O5 2.004(5) .
Cu2 O4 2.028(5) .
Cu2 N9 2.253(7) .
O1 C1 1.276(10) .
O5 C7 1.293(9) .
O4 C4 1.272(10) .
O3 C5 1.283(10) .
O2 C1 1.242(9) .
N2 C5 1.296(9) .
N2 C6 1.447(9) .
N5 C17 1.349(10) .
N5 N6 1.351(9) .
O6 C7 1.226(9) .
N1 C4 1.293(10) .
N1 C2 1.446(10) .
N7 N8 1.359(9) .
N7 C21 1.347(10) .
N9 C29 1.340(10) .
N9 N10 1.355(9) .
N3 C10 1.351(9) .
N3 N4 1.358(9) .
N6 C18 1.349(10) .
N6 H6 0.8600 .
N8 C22 1.345(11) .
N8 H8 0.8600 .
C4 C5 1.528(4) .
N10 C28 1.357(9) .
N10 H10 0.8600 .
N4 C12 1.342(11) .
N4 H4 0.8600 .
C14 C15 1.505(11) 1_565
C14 C11 1.503(10) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C26 C28 1.354(11) .
C26 C29 1.431(10) .
C26 C25 1.516(10) .
C1 C2 1.549(10) .
C7 C6 1.535(10) .
C11 C12 1.408(10) .
C11 C10 1.376(11) .
C25 C24 1.498(11) 1_545
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C10 C9 1.510(10) .
C29 C30 1.480(11) .
C18 C15 1.400(11) .
C18 C19 1.489(11) .
C15 C17 1.371(12) .
C15 C14 1.505(11) 1_545
C22 C24 1.362(12) .
C22 C23 1.509(11) .
C28 C27 1.492(11) .
C24 C21 1.437(11) .
C24 C25 1.498(11) 1_565
C12 C13 1.498(11) .
C21 C20 1.460(12) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C17 C16 1.529(11) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C6 C8 1.540(9) .
C6 H6A 0.9800 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C3 C2 1.546(9) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C2 H2 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
N6 H6 O6 0.86 1.92 2.668(9) 144.7 1_556
N8 H8 O2 0.86 1.94 2.695(9) 145.7 1_554
N10 H10 O1 0.86 2.21 2.964(8) 145.9 1_554
N4 H4 O5 0.86 2.14 2.899(8) 146.2 1_556
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
C17 N5 N6 C18 1.0(8) . .
Cu1 N5 N6 C18 169.3(5) . .
C21 N7 N8 C22 0.4(8) . .
Cu2 N7 N8 C22 -168.2(5) . .
Cu2 O4 C4 N1 177.2(7) . .
Cu2 O4 C4 C5 -4.5(6) . .
C2 N1 C4 O4 3.3(14) . .
Cu1 N1 C4 O4 176.1(7) . .
C2 N1 C4 C5 -175.1(6) . .
Cu1 N1 C4 C5 -2.3(6) . .
C29 N9 N10 C28 -0.9(9) . .
Cu2 N9 N10 C28 -168.0(6) . .
C10 N3 N4 C12 2.6(9) . .
Cu1 N3 N4 C12 170.6(6) . .
C6 N2 C5 O3 0.6(15) . .
Cu2 N2 C5 O3 -174.8(7) . .
C6 N2 C5 C4 -176.8(6) . .
Cu2 N2 C5 C4 7.7(6) . .
Cu1 O3 C5 N2 -173.9(7) . .
Cu1 O3 C5 C4 3.4(6) . .
O4 C4 C5 N2 -1.8(6) . .
N1 C4 C5 N2 176.8(10) . .
O4 C4 C5 O3 -179.6(10) . .
N1 C4 C5 O3 -1.0(6) . .
Cu1 O1 C1 O2 175.6(6) . .
Cu1 O1 C1 C2 -2.1(9) . .
Cu2 O5 C7 O6 -175.2(7) . .
Cu2 O5 C7 C6 5.2(9) . .
C15 C14 C11 C12 58.2(12) 1_565 .
C15 C14 C11 C10 -125.8(9) 1_565 .
C28 C26 C25 C24 -53.6(12) . 1_545
C29 C26 C25 C24 134.3(8) . 1_545
N4 N3 C10 C11 -2.2(9) . .
Cu1 N3 C10 C11 -167.7(6) . .
N4 N3 C10 C9 177.2(7) . .
Cu1 N3 C10 C9 11.6(11) . .
C12 C11 C10 N3 1.0(10) . .
C14 C11 C10 N3 -175.7(7) . .
C12 C11 C10 C9 -178.3(8) . .
C14 C11 C10 C9 5.0(15) . .
N10 N9 C29 C26 0.5(9) . .
Cu2 N9 C29 C26 164.9(6) . .
N10 N9 C29 C30 -177.8(7) . .
Cu2 N9 C29 C30 -13.4(12) . .
C28 C26 C29 N9 0.0(10) . .
C25 C26 C29 N9 173.7(7) . .
C28 C26 C29 C30 178.2(8) . .
C25 C26 C29 C30 -8.1(14) . .
N5 N6 C18 C15 -0.8(9) . .
N5 N6 C18 C19 179.8(7) . .
N6 C18 C15 C17 0.2(9) . .
C19 C18 C15 C17 179.6(8) . .
N6 C18 C15 C14 -177.8(7) . 1_545
C19 C18 C15 C14 1.6(14) . 1_545
N7 N8 C22 C24 0.1(8) . .
N7 N8 C22 C23 178.6(7) . .
N9 N10 C28 C26 0.9(9) . .
N9 N10 C28 C27 -177.9(8) . .
C29 C26 C28 N10 -0.5(9) . .
C25 C26 C28 N10 -173.9(8) . .
C29 C26 C28 C27 178.1(9) . .
C25 C26 C28 C27 4.8(16) . .
N8 C22 C24 C21 -0.6(9) . .
C23 C22 C24 C21 -178.9(8) . .
N8 C22 C24 C25 177.1(7) . 1_565
C23 C22 C24 C25 -1.2(14) . 1_565
N3 N4 C12 C11 -2.0(10) . .
N3 N4 C12 C13 177.8(9) . .
C10 C11 C12 N4 0.6(9) . .
C14 C11 C12 N4 177.3(8) . .
C10 C11 C12 C13 -179.2(10) . .
C14 C11 C12 C13 -2.5(16) . .
N8 N7 C21 C24 -0.8(8) . .
Cu2 N7 C21 C24 166.8(5) . .
N8 N7 C21 C20 -179.3(7) . .
Cu2 N7 C21 C20 -11.7(11) . .
C22 C24 C21 N7 0.9(8) . .
C25 C24 C21 N7 -176.9(7) 1_565 .
C22 C24 C21 C20 179.3(7) . .
C25 C24 C21 C20 1.5(13) 1_565 .
N6 N5 C17 C15 -0.9(8) . .
Cu1 N5 C17 C15 -167.5(6) . .
N6 N5 C17 C16 -179.5(6) . .
Cu1 N5 C17 C16 13.9(11) . .
C18 C15 C17 N5 0.4(9) . .
C14 C15 C17 N5 178.3(7) 1_545 .
C18 C15 C17 C16 178.9(7) . .
C14 C15 C17 C16 -3.2(13) 1_545 .
C5 N2 C6 C8 64.6(10) . .
Cu2 N2 C6 C8 -120.0(5) . .
C5 N2 C6 C7 -177.2(7) . .
Cu2 N2 C6 C7 -1.8(8) . .
O6 C7 C6 N2 178.1(7) . .
O5 C7 C6 N2 -2.4(10) . .
O6 C7 C6 C8 -61.6(9) . .
O5 C7 C6 C8 117.9(7) . .
C4 N1 C2 C3 69.0(10) . .
Cu1 N1 C2 C3 -103.9(6) . .
C4 N1 C2 C1 -173.6(7) . .
Cu1 N1 C2 C1 13.5(8) . .
O2 C1 C2 N1 175.2(7) . .
O1 C1 C2 N1 -7.0(10) . .
O2 C1 C2 C3 -64.7(9) . .
O1 C1 C2 C3 113.1(7) . .
