#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:09:21 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/68/7226869.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_7226869
loop_
_publ_author_name
'Jiao, Chengli'
'Jiang, Xia'
'Chu, Hailiang'
'Jiang, Heqing'
'Sun, Lixian'
_publ_section_title
;
 A mixed-valent CuI/CuII metal--organic framework with selective chemical
 sensing properties
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              8683
_journal_paper_doi               10.1039/C6CE01827K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C90 H86 Cu9 N14 O32'
_chemical_formula_weight         2447.59
_chemical_name_systematic
; 
 ? 
;
_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
;
2016-04-29 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.559(4)
_cell_angle_beta                 106.580(4)
_cell_angle_gamma                104.976(4)
_cell_formula_units_Z            1
_cell_length_a                   10.6087(4)
_cell_length_b                   14.7780(7)
_cell_length_c                   15.9432(8)
_cell_measurement_reflns_used    8120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.0541
_cell_measurement_theta_min      2.9769
_cell_volume                     2246.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23688
_diffrn_reflns_theta_full        67.04
_diffrn_reflns_theta_max         67.04
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    3.095
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_correction_T_min  0.7077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellowgreen
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1241
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         7878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0566
_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)+(0.0982P)²+3.0180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                6542
_reflns_number_total             7878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01827k2.cif
_cod_data_source_block           cudb4_5
_cod_depositor_comments          'Adding full bibliography for 7226869.cif.'
_cod_original_cell_volume        2246.37(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7226869
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
Cu1 Cu -0.5000 1.0000 0.5000 0.0249(2) Uani 1 2 d S
Cu2 Cu 0.85918(6) 0.17571(5) 1.22469(4) 0.02887(18) Uani 1 1 d .
Cu3 Cu -0.30945(7) 0.82518(5) 0.26748(4) 0.02985(18) Uani 1 1 d .
Cu4 Cu 0.29935(7) 0.52038(5) 0.75598(4) 0.03140(18) Uani 1 1 d .
Cu5 Cu 0.5000 0.5000 0.5000 0.0316(2) Uani 1 2 d S
Cu6 Cu 1.0000 0.0000 1.0000 0.0331(2) Uani 1 2 d S
O1 O -0.6967(3) 0.9371(2) 0.36620(19) 0.0270(6) Uani 1 1 d .
O2 O -0.4462(3) 0.9016(2) 0.43261(19) 0.0269(6) Uani 1 1 d .
O3 O -0.5028(3) 0.7892(2) 0.3069(2) 0.0295(6) Uani 1 1 d .
O4 O 1.0608(3) 0.2202(2) 1.2041(2) 0.0329(7) Uani 1 1 d .
O5 O -0.4469(3) 1.0847(2) 0.4246(2) 0.0294(6) Uani 1 1 d .
O6 O 0.5885(3) 0.6653(2) 0.5610(2) 0.0294(6) Uani 1 1 d .
O7 O -0.4990(3) 1.1294(2) 0.2945(2) 0.0337(7) Uani 1 1 d .
O8 O 0.5089(3) 0.6009(2) 0.7528(2) 0.0368(7) Uani 1 1 d .
O9 O 0.9880(3) 0.0769(2) 1.1082(2) 0.0371(7) Uani 1 1 d .
O10 O 1.1617(3) 0.1546(2) 1.0179(2) 0.0346(7) Uani 1 1 d .
O11 O 0.3420(3) 0.5362(2) 0.4423(2) 0.0395(8) Uani 1 1 d .
O12 O 0.2529(3) 0.6538(2) 0.4146(2) 0.0353(7) Uani 1 1 d .
O13 O 0.8806(3) 0.0597(3) 0.9281(2) 0.0394(8) Uani 1 1 d .
N14 N 0.9086(4) 0.1139(3) 1.3209(2) 0.0269(7) Uani 1 1 d .
O15 O 0.4549(3) 0.5113(2) 0.6143(2) 0.0381(7) Uani 1 1 d .
N16 N -0.1988(4) 0.7691(3) 0.3480(2) 0.0283(8) Uani 1 1 d .
N17 N -0.3737(4) 0.8880(3) 0.1746(2) 0.0271(7) Uani 1 1 d .
N2 N 0.1875(4) 0.5772(3) 0.6773(2) 0.0287(8) Uani 1 1 d .
N19 N 0.7456(4) 0.2289(3) 1.1428(2) 0.0285(8) Uani 1 1 d .
O20 O 0.8497(4) 0.1924(3) 0.8877(2) 0.0460(9) Uani 1 1 d .
N1 N 0.3660(4) 0.4434(3) 0.8334(2) 0.0294(8) Uani 1 1 d .
C1 C -0.5318(4) 0.8465(3) 0.3582(3) 0.0244(8) Uani 1 1 d .
C2 C -0.5287(5) 1.0779(3) 0.3460(3) 0.0294(9) Uani 1 1 d .
C3 C 0.8460(4) 0.0255(3) 1.4248(3) 0.0309(9) Uani 1 1 d .
H3 H 0.7753 -0.0044 1.4467 0.037 Uiso 1 1 calc R
C4 C -0.3361(4) 0.9765(3) 0.0650(3) 0.0270(9) Uani 1 1 d .
H4 H -0.2737 1.0070 0.0376 0.032 Uiso 1 1 calc R
C5 C -0.4742(4) 0.9771(3) 0.0368(3) 0.0249(8) Uani 1 1 d .
C6 C 0.6129(5) 0.2193(3) 1.1340(3) 0.0297(9) Uani 1 1 d .
H6 H 0.5724 0.1836 1.1699 0.036 Uiso 1 1 calc R
C7 C 0.1768(4) 0.6960(3) 0.5893(3) 0.0253(8) Uani 1 1 d .
H7 H 0.2247 0.7511 0.5737 0.030 Uiso 1 1 calc R
C8 C 0.8151(4) 0.0707(3) 1.3553(3) 0.0300(9) Uani 1 1 d .
H8 H 0.7225 0.0712 1.3308 0.036 Uiso 1 1 calc R
C9 C -0.0638(5) 0.7810(3) 0.3626(3) 0.0338(10) Uani 1 1 d .
H9 H -0.0202 0.8162 0.3277 0.041 Uiso 1 1 calc R
C10 C -0.5059(4) 0.8893(3) 0.1480(3) 0.0296(9) Uani 1 1 d .
H10 H -0.5662 0.8583 0.1765 0.036 Uiso 1 1 calc R
C11 C 0.0357(4) 0.6546(3) 0.5485(3) 0.0266(9) Uani 1 1 d .
C12 C 0.9813(4) 0.0236(3) 1.4628(3) 0.0267(9) Uani 1 1 d .
C13 C 0.4793(4) 0.7008(3) 0.5174(3) 0.0290(9) Uani 1 1 d .
H13A H 0.5147 0.7462 0.4834 0.035 Uiso 1 1 calc R
H13B H 0.4554 0.7377 0.5644 0.035 Uiso 1 1 calc R
C14 C 0.0487(5) 0.5374(3) 0.6366(3) 0.0354(10) Uani 1 1 d .
H14 H 0.0026 0.4816 0.6522 0.042 Uiso 1 1 calc R
C15 C 0.5875(5) 0.3093(3) 1.0198(3) 0.0287(9) Uani 1 1 d .
C16 C 0.5375(5) 0.3645(3) 0.8768(3) 0.0302(9) Uani 1 1 d .
H16 H 0.6072 0.3416 0.8637 0.036 Uiso 1 1 calc R
C17 C 0.4684(5) 0.4106(3) 0.8197(3) 0.0298(9) Uani 1 1 d .
H17 H 0.4935 0.4199 0.7683 0.036 Uiso 1 1 calc R
C18 C 0.5324(5) 0.2586(3) 1.0753(3) 0.0285(9) Uani 1 1 d .
H18 H 0.4396 0.2512 1.0727 0.034 Uiso 1 1 calc R
C19 C 0.5053(5) 0.3513(3) 0.9543(3) 0.0288(9) Uani 1 1 d .
C20 C 1.0707(4) 0.1611(3) 1.1438(3) 0.0306(9) Uani 1 1 d .
C21 C -0.6809(4) 0.8471(3) 0.3318(3) 0.0271(9) Uani 1 1 d .
H21A H -0.7215 0.8305 0.2652 0.033 Uiso 1 1 calc R
H21B H -0.7345 0.7962 0.3536 0.033 Uiso 1 1 calc R
C22 C -0.2917(4) 0.9319(3) 0.1321(3) 0.0291(9) Uani 1 1 d .
H22 H -0.1982 0.9320 0.1494 0.035 Uiso 1 1 calc R
C23 C 0.2489(5) 0.6567(3) 0.6532(3) 0.0303(9) Uani 1 1 d .
H23 H 0.3461 0.6871 0.6815 0.036 Uiso 1 1 calc R
C24 C 1.0794(5) 0.0699(4) 1.4271(3) 0.0364(11) Uani 1 1 d .
H24 H 1.1730 0.0712 1.4506 0.044 Uiso 1 1 calc R
C25 C -0.0292(5) 0.5739(3) 0.5736(3) 0.0320(10) Uani 1 1 d .
H25 H -0.1268 0.5440 0.5475 0.038 Uiso 1 1 calc R
C26 C -0.0452(5) 0.6932(3) 0.4782(3) 0.0285(9) Uani 1 1 d .
C27 C 0.0150(5) 0.7449(4) 0.4256(3) 0.0340(10) Uani 1 1 d .
H27 H 0.1102 0.7553 0.4331 0.041 Uiso 1 1 calc R
C28 C 0.3966(5) 0.3816(3) 0.9671(3) 0.0315(9) Uani 1 1 d .
H28 H 0.3687 0.3719 1.0175 0.038 Uiso 1 1 calc R
C29 C 0.3479(5) 0.6240(3) 0.4533(3) 0.0314(9) Uani 1 1 d .
C30 C 0.3289(4) 0.4261(3) 0.9056(3) 0.0298(9) Uani 1 1 d .
H30 H 0.2537 0.4450 0.9146 0.036 Uiso 1 1 calc R
C31 C 1.0400(5) 0.1134(4) 1.3583(3) 0.0374(11) Uani 1 1 d .
H31 H 1.1086 0.1449 1.3356 0.045 Uiso 1 1 calc R
C32 C -0.5577(4) 0.9331(3) 0.0820(3) 0.0294(9) Uani 1 1 d .
H32 H -0.6509 0.9333 0.0672 0.035 Uiso 1 1 calc R
C33 C -0.2565(5) 0.7172(3) 0.3974(3) 0.0340(10) Uani 1 1 d .
H33 H -0.3521 0.7071 0.3882 0.041 Uiso 1 1 calc R
C34 C -0.6737(5) 1.0053(3) 0.3117(3) 0.0309(9) Uani 1 1 d .
H34A H -0.7415 1.0409 0.3084 0.037 Uiso 1 1 calc R
H34B H -0.6920 0.9691 0.2497 0.037 Uiso 1 1 calc R
C35 C 0.5178(5) 0.5874(3) 0.6749(3) 0.0323(10) Uani 1 1 d .
C36 C 0.7998(5) 0.2798(4) 1.0903(3) 0.0386(11) Uani 1 1 d .
H36 H 0.8939 0.2883 1.0958 0.046 Uiso 1 1 calc R
C37 C 0.7252(5) 0.3199(4) 1.0295(3) 0.0393(11) Uani 1 1 d .
H37 H 0.7679 0.3549 0.9942 0.047 Uiso 1 1 calc R
C38 C -0.1858(5) 0.6773(3) 0.4607(3) 0.0328(10) Uani 1 1 d .
H38 H -0.2332 0.6393 0.4922 0.039 Uiso 1 1 calc R
O14 O 0.8359(6) 0.5500(6) 0.9543(4) 0.102(2) Uani 1 1 d .
C39 C 1.1946(5) 0.1929(4) 1.1121(3) 0.0371(11) Uani 1 1 d .
H39A H 1.2281 0.2643 1.1251 0.044 Uiso 1 1 calc R
H39B H 1.2707 0.1718 1.1465 0.044 Uiso 1 1 calc R
C40 C 0.9235(5) 0.1469(4) 0.9235(3) 0.0355(10) Uani 1 1 d .
N9 N 0.8772(6) 0.4772(4) 0.8353(4) 0.0673(15) Uani 1 1 d .
C41 C 1.0793(5) 0.2009(4) 0.9624(3) 0.0378(11) Uani 1 1 d .
H41A H 1.1136 0.2103 0.9117 0.045 Uiso 1 1 calc R
H41B H 1.0937 0.2656 0.9986 0.045 Uiso 1 1 calc R
C42 C 0.8300(9) 0.5350(6) 0.7814(5) 0.079(2) Uani 1 1 d .
H42A H 0.9089 0.5807 0.7740 0.118 Uiso 1 1 calc R
H42B H 0.7807 0.5705 0.8098 0.118 Uiso 1 1 calc R
H42C H 0.7668 0.4946 0.7222 0.118 Uiso 1 1 calc R
C43 C 0.9383(8) 0.4083(5) 0.8059(6) 0.073(2) Uani 1 1 d .
H43A H 0.8804 0.3707 0.7446 0.110 Uiso 1 1 calc R
H43B H 0.9452 0.3648 0.8466 0.110 Uiso 1 1 calc R
H43C H 1.0312 0.4421 0.8064 0.110 Uiso 1 1 calc R
C44 C 0.8783(9) 0.4896(9) 0.9205(7) 0.103(4) Uani 1 1 d .
H44 H 0.9135 0.4497 0.9562 0.124 Uiso 1 1 calc R
C45 C 0.6135(5) 0.6725(3) 0.6556(3) 0.0319(9) Uani 1 1 d .
H45A H 0.6008 0.7330 0.6823 0.038 Uiso 1 1 calc R
H45B H 0.7110 0.6763 0.6853 0.038 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 0.0181 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'
Cu Cu -1.9646 0.5888 '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'
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
O5 Cu1 O5 179.999(1) 2_476 .
O5 Cu1 O2 88.09(12) 2_476 2_476
O5 Cu1 O2 91.91(12) . 2_476
O5 Cu1 O2 91.91(12) 2_476 .
O5 Cu1 O2 88.09(12) . .
O2 Cu1 O2 180.00(14) 2_476 .
O5 Cu1 O1 101.14(11) 2_476 .
O5 Cu1 O1 78.86(11) . .
O2 Cu1 O1 101.09(11) 2_476 .
O2 Cu1 O1 78.91(11) . .
O5 Cu1 O1 78.86(11) 2_476 2_476
O5 Cu1 O1 101.14(11) . 2_476
O2 Cu1 O1 78.91(11) 2_476 2_476
O2 Cu1 O1 101.09(11) . 2_476
O1 Cu1 O1 180.00(14) . 2_476
N14 Cu2 N19 156.99(15) . .
N14 Cu2 O4 98.82(13) . .
N19 Cu2 O4 103.88(14) . .
N16 Cu3 N17 162.81(15) . .
N16 Cu3 O3 99.51(13) . .
N17 Cu3 O3 97.63(13) . .
N1 Cu4 N2 165.33(16) . .
N1 Cu4 O8 95.44(14) . .
N2 Cu4 O8 99.17(14) . .
O11 Cu5 O11 180.00(12) 2_666 .
O11 Cu5 O15 90.32(15) 2_666 2_666
O11 Cu5 O15 89.68(15) . 2_666
O11 Cu5 O15 89.68(15) 2_666 .
O11 Cu5 O15 90.32(15) . .
O15 Cu5 O15 179.999(2) 2_666 .
O11 Cu5 O6 99.53(12) 2_666 .
O11 Cu5 O6 80.47(12) . .
O15 Cu5 O6 101.81(12) 2_666 .
O15 Cu5 O6 78.19(12) . .
O11 Cu5 O6 80.47(12) 2_666 2_666
O11 Cu5 O6 99.53(12) . 2_666
O15 Cu5 O6 78.19(12) 2_666 2_666
O15 Cu5 O6 101.81(12) . 2_666
O6 Cu5 O6 180.0 . 2_666
O13 Cu6 O13 179.999(1) 2_757 .
O13 Cu6 O9 87.97(14) 2_757 2_757
O13 Cu6 O9 92.03(14) . 2_757
O13 Cu6 O9 92.03(14) 2_757 .
O13 Cu6 O9 87.97(14) . .
O9 Cu6 O9 180.00(18) 2_757 .
O13 Cu6 O10 101.05(13) 2_757 .
O13 Cu6 O10 78.95(13) . .
O9 Cu6 O10 101.84(12) 2_757 .
O9 Cu6 O10 78.16(12) . .
O13 Cu6 O10 78.95(13) 2_757 2_757
O13 Cu6 O10 101.05(13) . 2_757
O9 Cu6 O10 78.16(12) 2_757 2_757
O9 Cu6 O10 101.84(12) . 2_757
O10 Cu6 O10 180.0 . 2_757
C21 O1 C34 112.6(3) . .
C21 O1 Cu1 101.2(2) . .
C34 O1 Cu1 104.2(2) . .
C1 O2 Cu1 119.8(2) . .
C1 O3 Cu3 124.9(3) . .
C20 O4 Cu2 113.1(3) . .
C2 O5 Cu1 121.7(3) . .
C45 O6 C13 114.7(3) . .
C45 O6 Cu5 102.8(2) . .
C13 O6 Cu5 104.0(2) . .
C35 O8 Cu4 113.4(3) . .
C20 O9 Cu6 119.9(3) . .
C39 O10 C41 112.8(4) . .
C39 O10 Cu6 99.5(3) . .
C41 O10 Cu6 103.4(2) . .
C29 O11 Cu5 120.9(3) . .
C40 O13 Cu6 122.2(3) . .
C8 N14 C31 116.9(4) . .
C8 N14 Cu2 121.3(3) . .
C31 N14 Cu2 121.8(3) . .
C35 O15 Cu5 118.5(3) . .
C33 N16 C9 116.0(4) . .
C33 N16 Cu3 118.7(3) . .
C9 N16 Cu3 125.2(3) . .
C22 N17 C10 116.5(4) . .
C22 N17 Cu3 122.6(3) . .
C10 N17 Cu3 120.9(3) . .
C14 N2 C23 116.4(4) . .
C14 N2 Cu4 123.6(3) . .
C23 N2 Cu4 119.7(3) . .
C6 N19 C36 116.8(4) . .
C6 N19 Cu2 123.7(3) . .
C36 N19 Cu2 119.5(3) . .
C17 N1 C30 117.2(4) . .
C17 N1 Cu4 116.8(3) . .
C30 N1 Cu4 125.7(3) . .
O3 C1 O2 124.2(4) . .
O3 C1 C21 117.8(4) . .
O2 C1 C21 117.9(4) . .
O7 C2 O5 124.2(4) . .
O7 C2 C34 116.4(4) . .
O5 C2 C34 119.4(4) . .
C8 C3 C12 120.0(4) . .
C8 C3 H3 120.0 . .
C12 C3 H3 120.0 . .
C22 C4 C5 120.0(4) . .
C22 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C32 C5 C4 116.3(4) . .
C32 C5 C5 122.5(5) . 2_475
C4 C5 C5 121.1(5) . 2_475
N19 C6 C18 123.2(4) . .
N19 C6 H6 118.4 . .
C18 C6 H6 118.4 . .
C11 C7 C23 119.7(4) . .
C11 C7 H7 120.2 . .
C23 C7 H7 120.2 . .
N14 C8 C3 123.4(4) . .
N14 C8 H8 118.3 . .
C3 C8 H8 118.3 . .
N16 C9 C27 123.5(4) . .
N16 C9 H9 118.2 . .
C27 C9 H9 118.2 . .
N17 C10 C32 123.5(4) . .
N17 C10 H10 118.2 . .
C32 C10 H10 118.2 . .
C7 C11 C25 117.8(4) . .
C7 C11 C26 121.4(4) . .
C25 C11 C26 120.8(4) . .
C3 C12 C24 116.4(4) . .
C3 C12 C12 121.7(5) . 2_758
C24 C12 C12 121.9(5) . 2_758
O6 C13 C29 115.2(3) . .
O6 C13 H13A 108.5 . .
C29 C13 H13A 108.5 . .
O6 C13 H13B 108.5 . .
C29 C13 H13B 108.5 . .
H13A C13 H13B 107.5 . .
N2 C14 C25 123.2(4) . .
N2 C14 H14 118.4 . .
C25 C14 H14 118.4 . .
C37 C15 C18 116.8(4) . .
C37 C15 C19 120.8(4) . .
C18 C15 C19 122.3(4) . .
C17 C16 C19 120.1(4) . .
C17 C16 H16 120.0 . .
C19 C16 H16 120.0 . .
N1 C17 C16 123.1(4) . .
N1 C17 H17 118.5 . .
C16 C17 H17 118.5 . .
C6 C18 C15 119.9(4) . .
C6 C18 H18 120.0 . .
C15 C18 H18 120.0 . .
C28 C19 C16 117.1(4) . .
C28 C19 C15 122.7(4) . .
C16 C19 C15 120.2(4) . .
O4 C20 O9 125.1(4) . .
O4 C20 C39 117.3(4) . .
O9 C20 C39 117.5(4) . .
O1 C21 C1 114.5(3) . .
O1 C21 H21A 108.6 . .
C1 C21 H21A 108.6 . .
O1 C21 H21B 108.6 . .
C1 C21 H21B 108.6 . .
H21A C21 H21B 107.6 . .
N17 C22 C4 123.4(4) . .
N17 C22 H22 118.3 . .
C4 C22 H22 118.3 . .
N2 C23 C7 123.1(4) . .
N2 C23 H23 118.4 . .
C7 C23 H23 118.4 . .
C31 C24 C12 119.9(4) . .
C31 C24 H24 120.1 . .
C12 C24 H24 120.1 . .
C14 C25 C11 119.7(4) . .
C14 C25 H25 120.2 . .
C11 C25 H25 120.2 . .
C38 C26 C27 116.7(4) . .
C38 C26 C11 121.2(4) . .
C27 C26 C11 122.1(4) . .
C9 C27 C26 119.9(4) . .
C9 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C30 C28 C19 119.8(4) . .
C30 C28 H28 120.1 . .
C19 C28 H28 120.1 . .
O12 C29 O11 124.9(4) . .
O12 C29 C13 115.9(4) . .
O11 C29 C13 119.2(4) . .
N1 C30 C28 122.6(4) . .
N1 C30 H30 118.7 . .
C28 C30 H30 118.7 . .
N14 C31 C24 123.5(4) . .
N14 C31 H31 118.3 . .
C24 C31 H31 118.3 . .
C10 C32 C5 120.2(4) . .
C10 C32 H32 119.9 . .
C5 C32 H32 119.9 . .
N16 C33 C38 124.1(4) . .
N16 C33 H33 117.9 . .
C38 C33 H33 117.9 . .
O1 C34 C2 114.6(3) . .
O1 C34 H34A 108.6 . .
C2 C34 H34A 108.6 . .
O1 C34 H34B 108.6 . .
C2 C34 H34B 108.6 . .
H34A C34 H34B 107.6 . .
O15 C35 O8 125.1(4) . .
O15 C35 C45 119.1(4) . .
O8 C35 C45 115.8(4) . .
N19 C36 C37 123.2(4) . .
N19 C36 H36 118.4 . .
C37 C36 H36 118.4 . .
C36 C37 C15 120.1(4) . .
C36 C37 H37 120.0 . .
C15 C37 H37 120.0 . .
C33 C38 C26 119.6(4) . .
C33 C38 H38 120.2 . .
C26 C38 H38 120.2 . .
O10 C39 C20 112.7(4) . .
O10 C39 H39A 109.0 . .
C20 C39 H39A 109.0 . .
O10 C39 H39B 109.0 . .
C20 C39 H39B 109.0 . .
H39A C39 H39B 107.8 . .
O20 C40 O13 125.4(4) . .
O20 C40 C41 115.8(5) . .
O13 C40 C41 118.8(4) . .
C44 N9 C42 120.8(7) . .
C44 N9 C43 117.1(7) . .
C42 N9 C43 121.9(6) . .
O10 C41 C40 115.5(4) . .
O10 C41 H41A 108.4 . .
C40 C41 H41A 108.4 . .
O10 C41 H41B 108.4 . .
C40 C41 H41B 108.4 . .
H41A C41 H41B 107.5 . .
N9 C42 H42A 109.5 . .
N9 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N9 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N9 C43 H43A 109.5 . .
N9 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N9 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O14 C44 N9 122.7(9) . .
O14 C44 H44 118.6 . .
N9 C44 H44 118.6 . .
O6 C45 C35 113.2(4) . .
O6 C45 H45A 108.9 . .
C35 C45 H45A 108.9 . .
O6 C45 H45B 108.9 . .
C35 C45 H45B 108.9 . .
H45A C45 H45B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.949(3) 2_476
Cu1 O5 1.949(3) .
Cu1 O2 1.977(3) 2_476
Cu1 O2 1.977(3) .
Cu1 O1 2.374(3) .
Cu1 O1 2.374(3) 2_476
Cu2 N14 1.915(3) .
Cu2 N19 1.916(4) .
Cu2 O4 2.203(3) .
Cu3 N16 1.916(4) .
Cu3 N17 1.918(4) .
Cu3 O3 2.271(3) .
Cu4 N1 1.912(4) .
Cu4 N2 1.914(4) .
Cu4 O8 2.253(3) .
Cu5 O11 1.916(3) 2_666
Cu5 O11 1.916(3) .
Cu5 O15 2.007(3) 2_666
Cu5 O15 2.007(3) .
Cu5 O6 2.320(3) .
Cu5 O6 2.320(3) 2_666
Cu6 O13 1.936(3) 2_757
Cu6 O13 1.936(3) .
Cu6 O9 1.974(3) 2_757
Cu6 O9 1.974(3) .
Cu6 O10 2.396(3) .
Cu6 O10 2.396(3) 2_757
O1 C21 1.432(5) .
O1 C34 1.444(5) .
O2 C1 1.269(5) .
O3 C1 1.246(5) .
O4 C20 1.247(6) .
O5 C2 1.277(5) .
O6 C45 1.437(5) .
O6 C13 1.437(5) .
O7 C2 1.250(5) .
O8 C35 1.263(6) .
O9 C20 1.258(6) .
O10 C39 1.430(5) .
O10 C41 1.436(6) .
O11 C29 1.266(6) .
O12 C29 1.243(6) .
O13 C40 1.271(6) .
N14 C8 1.334(6) .
N14 C31 1.352(6) .
O15 C35 1.251(6) .
N16 C33 1.341(6) .
N16 C9 1.343(6) .
N17 C22 1.346(6) .
N17 C10 1.351(6) .
N2 C14 1.352(6) .
N2 C23 1.356(6) .
N19 C6 1.341(6) .
N19 C36 1.355(6) .
O20 C40 1.235(6) .
N1 C17 1.356(6) .
N1 C30 1.356(6) .
C1 C21 1.519(6) .
C2 C34 1.520(7) .
C3 C8 1.381(6) .
C3 C12 1.400(6) .
C3 H3 0.9500 .
C4 C22 1.373(6) .
C4 C5 1.407(6) .
C4 H4 0.9500 .
C5 C32 1.390(6) .
C5 C5 1.482(8) 2_475
C6 C18 1.380(6) .
C6 H6 0.9500 .
C7 C11 1.376(6) .
C7 C23 1.385(6) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C27 1.380(6) .
C9 H9 0.9500 .
C10 C32 1.373(6) .
C10 H10 0.9500 .
C11 C25 1.391(6) .
C11 C26 1.486(6) .
C12 C24 1.400(6) .
C12 C12 1.473(8) 2_758
C13 C29 1.516(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C25 1.378(6) .
C14 H14 0.9500 .
C15 C37 1.388(7) .
C15 C18 1.396(6) .
C15 C19 1.480(6) .
C16 C17 1.376(6) .
C16 C19 1.400(6) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C28 1.395(6) .
C20 C39 1.529(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C31 1.371(6) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C38 1.386(6) .
C26 C27 1.393(6) .
C27 H27 0.9500 .
C28 C30 1.394(6) .
C28 H28 0.9500 .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.379(6) .
C33 H33 0.9500 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C45 1.530(6) .
C36 C37 1.375(7) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 H38 0.9500 .
O14 C44 1.222(13) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.529(7) .
N9 C44 1.341(11) .
N9 C42 1.382(9) .
N9 C43 1.431(10) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44 0.9500 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
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
O5 Cu1 O1 C21 -71.2(2) 2_476 .
O5 Cu1 O1 C21 108.8(2) . .
O2 Cu1 O1 C21 -161.4(2) 2_476 .
O2 Cu1 O1 C21 18.6(2) . .
O1 Cu1 O1 C21 -73(40) 2_476 .
O5 Cu1 O1 C34 171.9(2) 2_476 .
O5 Cu1 O1 C34 -8.1(2) . .
O2 Cu1 O1 C34 81.6(2) 2_476 .
O2 Cu1 O1 C34 -98.4(2) . .
O1 Cu1 O1 C34 170(40) 2_476 .
O5 Cu1 O2 C1 95.9(3) 2_476 .
O5 Cu1 O2 C1 -84.1(3) . .
O2 Cu1 O2 C1 0(56) 2_476 .
O1 Cu1 O2 C1 -5.0(3) . .
O1 Cu1 O2 C1 175.0(3) 2_476 .
N16 Cu3 O3 C1 100.0(3) . .
N17 Cu3 O3 C1 -81.3(3) . .
N14 Cu2 O4 C20 94.4(3) . .
N19 Cu2 O4 C20 -89.3(3) . .
O5 Cu1 O5 C2 -154(100) 2_476 .
O2 Cu1 O5 C2 -97.9(3) 2_476 .
O2 Cu1 O5 C2 82.1(3) . .
O1 Cu1 O5 C2 3.1(3) . .
O1 Cu1 O5 C2 -176.9(3) 2_476 .
O11 Cu5 O6 C45 -63.5(3) 2_666 .
O11 Cu5 O6 C45 116.5(3) . .
O15 Cu5 O6 C45 -155.8(2) 2_666 .
O15 Cu5 O6 C45 24.2(2) . .
O6 Cu5 O6 C45 -131(18) 2_666 .
O11 Cu5 O6 C13 176.7(2) 2_666 .
O11 Cu5 O6 C13 -3.3(2) . .
O15 Cu5 O6 C13 84.3(2) 2_666 .
O15 Cu5 O6 C13 -95.7(2) . .
O6 Cu5 O6 C13 109(18) 2_666 .
N1 Cu4 O8 C35 118.2(3) . .
N2 Cu4 O8 C35 -60.4(3) . .
O13 Cu6 O9 C20 93.5(3) 2_757 .
O13 Cu6 O9 C20 -86.5(3) . .
O9 Cu6 O9 C20 166(22) 2_757 .
O10 Cu6 O9 C20 -7.3(3) . .
O10 Cu6 O9 C20 172.7(3) 2_757 .
O13 Cu6 O10 C39 -66.0(3) 2_757 .
O13 Cu6 O10 C39 114.0(3) . .
O9 Cu6 O10 C39 -156.2(3) 2_757 .
O9 Cu6 O10 C39 23.8(3) . .
O10 Cu6 O10 C39 95(21) 2_757 .
O13 Cu6 O10 C41 177.7(3) 2_757 .
O13 Cu6 O10 C41 -2.3(3) . .
O9 Cu6 O10 C41 87.4(3) 2_757 .
O9 Cu6 O10 C41 -92.6(3) . .
O10 Cu6 O10 C41 -22(21) 2_757 .
O11 Cu5 O11 C29 69(40) 2_666 .
O15 Cu5 O11 C29 -98.1(4) 2_666 .
O15 Cu5 O11 C29 81.9(4) . .
O6 Cu5 O11 C29 3.9(3) . .
O6 Cu5 O11 C29 -176.1(3) 2_666 .
O13 Cu6 O13 C40 -96(16) 2_757 .
O9 Cu6 O13 C40 -106.3(3) 2_757 .
O9 Cu6 O13 C40 73.7(3) . .
O10 Cu6 O13 C40 -4.6(3) . .
O10 Cu6 O13 C40 175.4(3) 2_757 .
N19 Cu2 N14 C8 11.9(6) . .
O4 Cu2 N14 C8 -177.5(3) . .
N19 Cu2 N14 C31 -166.7(4) . .
O4 Cu2 N14 C31 3.9(4) . .
O11 Cu5 O15 C35 82.1(3) 2_666 .
O11 Cu5 O15 C35 -97.9(3) . .
O15 Cu5 O15 C35 -11(11) 2_666 .
O6 Cu5 O15 C35 -17.7(3) . .
O6 Cu5 O15 C35 162.3(3) 2_666 .
N17 Cu3 N16 C33 -169.0(5) . .
O3 Cu3 N16 C33 6.7(4) . .
N17 Cu3 N16 C9 14.2(8) . .
O3 Cu3 N16 C9 -170.1(4) . .
N16 Cu3 N17 C22 -9.9(7) . .
O3 Cu3 N17 C22 174.4(3) . .
N16 Cu3 N17 C10 169.5(5) . .
O3 Cu3 N17 C10 -6.3(3) . .
N1 Cu4 N2 C14 -12.7(8) . .
O8 Cu4 N2 C14 161.8(4) . .
N1 Cu4 N2 C23 173.6(5) . .
O8 Cu4 N2 C23 -11.8(3) . .
N14 Cu2 N19 C6 -9.1(6) . .
O4 Cu2 N19 C6 -179.5(3) . .
N14 Cu2 N19 C36 170.6(4) . .
O4 Cu2 N19 C36 0.2(4) . .
N2 Cu4 N1 C17 135.7(6) . .
O8 Cu4 N1 C17 -38.8(3) . .
N2 Cu4 N1 C30 -50.5(8) . .
O8 Cu4 N1 C30 134.9(4) . .
Cu3 O3 C1 O2 -45.4(5) . .
Cu3 O3 C1 C21 137.5(3) . .
Cu1 O2 C1 O3 172.6(3) . .
Cu1 O2 C1 C21 -10.3(5) . .
Cu1 O5 C2 O7 -179.0(3) . .
Cu1 O5 C2 C34 3.0(5) . .
C22 C4 C5 C32 1.6(6) . .
C22 C4 C5 C5 -178.6(5) . 2_475
C36 N19 C6 C18 -0.3(7) . .
Cu2 N19 C6 C18 179.4(3) . .
C31 N14 C8 C3 -1.1(7) . .
Cu2 N14 C8 C3 -179.8(4) . .
C12 C3 C8 N14 0.2(7) . .
C33 N16 C9 C27 -1.5(7) . .
Cu3 N16 C9 C27 175.4(4) . .
C22 N17 C10 C32 -0.6(6) . .
Cu3 N17 C10 C32 180.0(3) . .
C23 C7 C11 C25 -0.1(6) . .
C23 C7 C11 C26 -178.7(4) . .
C8 C3 C12 C24 0.5(7) . .
C8 C3 C12 C12 179.8(5) . 2_758
C45 O6 C13 C29 -108.9(4) . .
Cu5 O6 C13 C29 2.6(4) . .
C23 N2 C14 C25 0.1(7) . .
Cu4 N2 C14 C25 -173.7(4) . .
C30 N1 C17 C16 -2.3(7) . .
Cu4 N1 C17 C16 171.9(4) . .
C19 C16 C17 N1 -1.3(7) . .
N19 C6 C18 C15 1.7(7) . .
C37 C15 C18 C6 -2.1(7) . .
C19 C15 C18 C6 178.7(4) . .
C17 C16 C19 C28 3.6(7) . .
C17 C16 C19 C15 -174.8(4) . .
C37 C15 C19 C28 -150.5(5) . .
C18 C15 C19 C28 28.6(7) . .
C37 C15 C19 C16 27.8(7) . .
C18 C15 C19 C16 -153.1(4) . .
Cu2 O4 C20 O9 -12.2(6) . .
Cu2 O4 C20 C39 169.0(3) . .
Cu6 O9 C20 O4 169.8(3) . .
Cu6 O9 C20 C39 -11.4(5) . .
C34 O1 C21 C1 82.3(4) . .
Cu1 O1 C21 C1 -28.3(3) . .
O3 C1 C21 O1 -153.1(3) . .
O2 C1 C21 O1 29.5(5) . .
C10 N17 C22 C4 0.1(6) . .
Cu3 N17 C22 C4 179.5(3) . .
C5 C4 C22 N17 -0.6(7) . .
C14 N2 C23 C7 -1.2(6) . .
Cu4 N2 C23 C7 172.9(3) . .
C11 C7 C23 N2 1.2(6) . .
C3 C12 C24 C31 -0.3(7) . .
C12 C12 C24 C31 -179.6(5) 2_758 .
N2 C14 C25 C11 1.0(7) . .
C7 C11 C25 C14 -0.9(7) . .
C26 C11 C25 C14 177.7(4) . .
C7 C11 C26 C38 -156.2(4) . .
C25 C11 C26 C38 25.2(7) . .
C7 C11 C26 C27 25.1(7) . .
C25 C11 C26 C27 -153.4(5) . .
N16 C9 C27 C26 -0.2(8) . .
C38 C26 C27 C9 2.7(7) . .
C11 C26 C27 C9 -178.6(4) . .
C16 C19 C28 C30 -2.3(7) . .
C15 C19 C28 C30 176.0(4) . .
Cu5 O11 C29 O12 175.9(3) . .
Cu5 O11 C29 C13 -3.6(6) . .
O6 C13 C29 O12 -179.5(4) . .
O6 C13 C29 O11 0.0(6) . .
C17 N1 C30 C28 3.7(7) . .
Cu4 N1 C30 C28 -170.0(3) . .
C19 C28 C30 N1 -1.3(7) . .
C8 N14 C31 C24 1.3(7) . .
Cu2 N14 C31 C24 -180.0(4) . .
C12 C24 C31 N14 -0.6(8) . .
N17 C10 C32 C5 1.7(7) . .
C4 C5 C32 C10 -2.1(6) . .
C5 C5 C32 C10 178.1(5) 2_475 .
C9 N16 C33 C38 0.4(7) . .
Cu3 N16 C33 C38 -176.6(4) . .
C21 O1 C34 C2 -97.2(4) . .
Cu1 O1 C34 C2 11.6(4) . .
O7 C2 C34 O1 170.6(3) . .
O5 C2 C34 O1 -11.2(6) . .
Cu5 O15 C35 O8 -173.3(3) . .
Cu5 O15 C35 C45 6.9(5) . .
Cu4 O8 C35 O15 -31.8(5) . .
Cu4 O8 C35 C45 147.9(3) . .
C6 N19 C36 C37 -0.6(7) . .
Cu2 N19 C36 C37 179.6(4) . .
N19 C36 C37 C15 0.1(8) . .
C18 C15 C37 C36 1.2(7) . .
C19 C15 C37 C36 -179.6(5) . .
N16 C33 C38 C26 2.2(8) . .
C27 C26 C38 C33 -3.6(7) . .
C11 C26 C38 C33 177.7(4) . .
C41 O10 C39 C20 74.0(5) . .
Cu6 O10 C39 C20 -35.0(4) . .
O4 C20 C39 O10 -145.0(4) . .
O9 C20 C39 O10 36.2(6) . .
Cu6 O13 C40 O20 -171.2(4) . .
Cu6 O13 C40 C41 10.8(6) . .
C39 O10 C41 C40 -98.9(5) . .
Cu6 O10 C41 C40 7.6(4) . .
O20 C40 C41 O10 169.2(4) . .
O13 C40 C41 O10 -12.6(6) . .
C42 N9 C44 O14 1.5(14) . .
C43 N9 C44 O14 176.0(8) . .
C13 O6 C45 C35 84.6(4) . .
Cu5 O6 C45 C35 -27.5(4) . .
O15 C35 C45 O6 17.6(6) . .
O8 C35 C45 O6 -162.1(4) . .
