#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220127.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_7220127
loop_
_publ_author_name
'zhang, xiutang'
'Fan, Liming'
'Fan, Weiliu'
'Li, Bin'
'Liu, Xinzheng'
'Zhao, Xian'
_publ_section_title
;
 Hydrothermal Syntheses, Structural Characterizations, and Magnetic
 Properties of Five MOFs Assembled From C2-Symmetric Ligand of
 1,3-Di((2',4'-dicarboxylphenyl)benzene with Various Coodination modes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA04559B
_journal_year                    2015
_chemical_formula_sum            'C72 H54 Cu3 N8 O18'
_chemical_formula_weight         1509.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-13 deposited with the CCDC.
2015-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.5103(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.8722(10)
_cell_length_b                   10.9304(6)
_cell_length_c                   19.1523(11)
_cell_measurement_reflns_used    8131
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      3.14
_cell_volume                     3376.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.1415
_diffrn_reflns_av_sigmaI/netI    0.0931
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60861
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.8227
_exptl_absorpt_correction_T_min  0.8075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1546
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0502
_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)+(0.0432P)²+0.7774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                3703
_reflns_number_total             6273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra04559b2.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7220127
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3526(2) 0.5003(4) 0.9866(2) 0.0332(10) Uani 1 1 d . . .
C2 C 0.2635(2) 0.5001(4) 0.9750(2) 0.0318(10) Uani 1 1 d . . .
C3 C 0.2417(2) 0.4217(4) 1.0200(2) 0.0385(11) Uani 1 1 d . . .
H3 H 0.2812 0.3688 1.0542 0.046 Uiso 1 1 calc R . .
C4 C 0.1619(2) 0.4207(4) 1.0148(2) 0.0405(11) Uani 1 1 d . . .
C5 C 0.1030(3) 0.4960(4) 0.9614(3) 0.0487(12) Uani 1 1 d . . .
H5 H 0.0488 0.4943 0.9560 0.058 Uiso 1 1 calc R . .
C6 C 0.1237(2) 0.5726(4) 0.9166(2) 0.0493(12) Uani 1 1 d . . .
H6 H 0.0828 0.6216 0.8805 0.059 Uiso 1 1 calc R . .
C7 C 0.2050(2) 0.5803(4) 0.9229(2) 0.0372(11) Uani 1 1 d . . .
C8 C 0.1396(3) 0.3438(5) 1.0665(3) 0.0533(13) Uani 1 1 d . . .
C9 C 0.2268(2) 0.6715(4) 0.8777(2) 0.0356(10) Uani 1 1 d . . .
C10 C 0.2067(3) 0.7935(4) 0.8790(2) 0.0483(12) Uani 1 1 d . . .
H10 H 0.1772 0.8172 0.9066 0.058 Uiso 1 1 calc R . .
C11 C 0.2296(3) 0.8798(4) 0.8401(3) 0.0558(13) Uani 1 1 d . . .
H11 H 0.2166 0.9616 0.8426 0.067 Uiso 1 1 calc R . .
C12 C 0.2720(3) 0.8467(4) 0.7969(2) 0.0462(12) Uani 1 1 d . . .
H12 H 0.2867 0.9060 0.7703 0.055 Uiso 1 1 calc R . .
C13 C 0.2924(2) 0.7256(4) 0.7934(2) 0.0323(10) Uani 1 1 d . . .
C14 C 0.2692(2) 0.6396(4) 0.8343(2) 0.0332(10) Uani 1 1 d . . .
H14 H 0.2827 0.5578 0.8324 0.040 Uiso 1 1 calc R . .
C15 C 0.3386(2) 0.6883(3) 0.7483(2) 0.0330(10) Uani 1 1 d . . .
C16 C 0.3131(2) 0.7277(4) 0.6715(2) 0.0406(11) Uani 1 1 d . . .
H16 H 0.2683 0.7808 0.6496 0.049 Uiso 1 1 calc R . .
C17 C 0.3530(3) 0.6893(4) 0.6284(2) 0.0400(11) Uani 1 1 d . . .
H17 H 0.3359 0.7183 0.5782 0.048 Uiso 1 1 calc R . .
C18 C 0.4188(2) 0.6074(4) 0.6586(2) 0.0320(9) Uani 1 1 d . . .
C19 C 0.4433(2) 0.5669(4) 0.7332(2) 0.0325(10) Uani 1 1 d . . .
H19 H 0.4862 0.5104 0.7537 0.039 Uiso 1 1 calc R . .
C20 C 0.4057(2) 0.6081(3) 0.7786(2) 0.0288(9) Uani 1 1 d . . .
C21 C 0.4427(2) 0.5680(4) 0.8619(2) 0.0306(10) Uani 1 1 d . . .
C22 C 0.4615(3) 0.5599(4) 0.6118(2) 0.0420(11) Uani 1 1 d . . .
C23 C 0.3891(3) 0.2802(5) 0.4451(3) 0.0613(14) Uani 1 1 d . . .
H23 H 0.4324 0.2257 0.4548 0.074 Uiso 1 1 calc R . .
C24 C 0.3088(3) 0.2494(5) 0.4165(3) 0.0627(14) Uani 1 1 d . A .
H24 H 0.2867 0.1710 0.4044 0.075 Uiso 1 1 calc R . .
C25 C 0.3228(3) 0.4429(5) 0.4358(3) 0.0558(13) Uani 1 1 d . A .
H25 H 0.3097 0.5246 0.4386 0.067 Uiso 1 1 calc R . .
C26 C 0.1763(3) 0.3648(5) 0.3800(3) 0.0711(16) Uani 1 1 d . A .
H26A H 0.1619 0.3630 0.4234 0.085 Uiso 1 1 calc R . .
H26B H 0.1495 0.2958 0.3468 0.085 Uiso 1 1 calc R . .
C27 C 0.1451(3) 0.4809(4) 0.3358(3) 0.0535(13) Uani 1 1 d D . .
C28 C 0.1127(3) 0.5750(4) 0.3612(3) 0.0590(14) Uani 1 1 d D A .
C29 C 0.0964(10) 0.6915(10) 0.3308(11) 0.057(6) Uani 0.39(3) 1 d PDU A 1
H29A H 0.0785 0.7526 0.3539 0.068 Uiso 0.39(3) 1 calc PR A 1
C29A C 0.0798(10) 0.6692(12) 0.3057(9) 0.099(6) Uani 0.61(3) 1 d PDU A 2
H29B H 0.0536 0.7345 0.3171 0.119 Uiso 0.61(3) 1 calc PR A 2
C30 C 0.1075(12) 0.7149(19) 0.2648(13) 0.072(6) Uani 0.39(3) 1 d PDU A 1
H30A H 0.0981 0.7922 0.2424 0.087 Uiso 0.39(3) 1 calc PR A 1
C30A C 0.0843(10) 0.6703(15) 0.2361(9) 0.084(5) Uani 0.61(3) 1 d PDU A 2
H30B H 0.0653 0.7378 0.2036 0.101 Uiso 0.61(3) 1 calc PR A 2
C31 C 0.1329(14) 0.619(2) 0.2340(12) 0.082(7) Uani 0.39(3) 1 d PDU A 1
H31A H 0.1331 0.6291 0.1859 0.098 Uiso 0.39(3) 1 calc PR A 1
C31A C 0.1169(9) 0.5718(15) 0.2144(7) 0.080(4) Uani 0.61(3) 1 d PDU A 2
H31B H 0.1209 0.5713 0.1675 0.096 Uiso 0.61(3) 1 calc PR A 2
C32 C 0.1581(15) 0.509(2) 0.2711(10) 0.063(7) Uani 0.39(3) 1 d PDU A 1
H32A H 0.1841 0.4520 0.2527 0.076 Uiso 0.39(3) 1 calc PR A 1
C32A C 0.1434(11) 0.4744(14) 0.2638(6) 0.076(5) Uani 0.61(3) 1 d PDU A 2
H32B H 0.1605 0.4031 0.2484 0.091 Uiso 0.61(3) 1 calc PR A 2
C33 C -0.0700(3) 0.3577(5) 0.3751(3) 0.0773(18) Uani 1 1 d . . .
H33A H -0.1217 0.3276 0.3415 0.093 Uiso 1 1 calc R . .
C34 C -0.0360(4) 0.4613(5) 0.3646(4) 0.090(2) Uani 1 1 d . . .
H34 H -0.0595 0.5147 0.3229 0.108 Uiso 1 1 calc R . .
C35 C 0.0465(3) 0.3778(4) 0.4702(3) 0.0455(11) Uani 1 1 d . . .
H35A H 0.0927 0.3644 0.5168 0.055 Uiso 1 1 calc R . .
C36 C 0.1009(4) 0.5664(4) 0.4345(3) 0.0784(17) Uani 1 1 d . . .
H36A H 0.1530 0.5447 0.4774 0.094 Uiso 1 1 calc R A .
H36B H 0.0835 0.6451 0.4456 0.094 Uiso 1 1 calc R . .
O1 O 0.37810(15) 0.3998(2) 0.97252(14) 0.0389(7) Uani 1 1 d U . .
O1W O 0.1621(5) 0.1397(7) 1.2120(3) 0.102(3) Uani 0.704(13) 1 d PDU B 1
H1WD H 0.1450 0.2164 1.1854 0.153 Uiso 0.704(13) 1 d PRD B 1
H1WC H 0.1157 0.1018 1.2161 0.153 Uiso 0.704(13) 1 d PR B 1
O1WA O 0.1138(11) 0.2011(15) 1.2018(7) 0.092(6) Uani 0.296(13) 1 d PU B 2
H1WF H 0.1238 0.2807 1.2252 0.139 Uiso 0.296(13) 1 d PR B 2
H1WG H 0.0660 0.1654 1.2043 0.139 Uiso 0.296(13) 1 d PR B 2
O2 O 0.39348(15) 0.5965(3) 1.00955(15) 0.0376(7) Uani 1 1 d . . .
O3 O 0.1965(2) 0.2684(3) 1.1094(2) 0.0777(11) Uani 1 1 d . . .
H3A H 0.1798 0.2291 1.1363 0.117 Uiso 1 1 calc R . .
O4 O 0.0723(2) 0.3528(3) 1.0693(2) 0.0717(10) Uani 1 1 d . . .
O5 O 0.44875(16) 0.4552(3) 0.87429(13) 0.0392(7) Uani 1 1 d . . .
O6 O 0.46568(15) 0.6515(2) 0.91178(14) 0.0367(7) Uani 1 1 d . . .
O7 O 0.5097(2) 0.4725(3) 0.63668(17) 0.0697(10) Uani 1 1 d . . .
O8 O 0.44454(17) 0.6096(3) 0.54683(15) 0.0462(8) Uani 1 1 d . . .
Cu1 Cu 0.50960(3) 0.61791(4) 1.02253(2) 0.02728(15) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.0423(2) Uani 1 2 d S . .
N1 N -0.0177(2) 0.3033(3) 0.4419(2) 0.0403(9) Uani 1 1 d . . .
N2 N 0.0380(3) 0.4735(3) 0.4254(3) 0.0574(11) Uani 1 1 d . A .
N3 N 0.3980(2) 0.4020(3) 0.45779(18) 0.0414(9) Uani 1 1 d . . .
N4 N 0.2668(2) 0.3534(3) 0.4088(2) 0.0487(10) Uani 1 1 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
O2 C1 O1 126.8(4) . .
O2 C1 C2 118.2(4) . .
O1 C1 C2 115.0(4) . .
C3 C2 C7 120.5(3) . .
C3 C2 C1 118.1(4) . .
C7 C2 C1 121.4(4) . .
C2 C3 C4 121.1(4) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 118.7(4) . .
C5 C4 C8 119.8(4) . .
C3 C4 C8 121.5(4) . .
C6 C5 C4 120.5(4) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 122.3(4) . .
C5 C6 H6 118.8 . .
C7 C6 H6 118.8 . .
C2 C7 C6 116.7(4) . .
C2 C7 C9 122.3(3) . .
C6 C7 C9 120.9(4) . .
O4 C8 O3 122.6(5) . .
O4 C8 C4 122.3(5) . .
O3 C8 C4 115.0(4) . .
C10 C9 C14 117.8(4) . .
C10 C9 C7 120.1(4) . .
C14 C9 C7 122.1(4) . .
C11 C10 C9 120.8(4) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C12 120.8(4) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C13 C12 C11 120.1(4) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 118.1(4) . .
C12 C13 C15 121.0(4) . .
C14 C13 C15 121.0(4) . .
C9 C14 C13 122.4(4) . .
C9 C14 H14 118.8 . .
C13 C14 H14 118.8 . .
C20 C15 C16 117.6(3) . .
C20 C15 C13 121.5(3) . .
C16 C15 C13 120.8(3) . .
C17 C16 C15 121.2(4) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 120.9(4) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 118.3(3) . .
C19 C18 C22 119.6(4) . .
C17 C18 C22 122.1(4) . .
C18 C19 C20 121.7(4) . .
C18 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
C19 C20 C15 120.4(3) . .
C19 C20 C21 117.4(3) . .
C15 C20 C21 122.2(3) . .
O5 C21 O6 126.8(3) . .
O5 C21 C20 116.8(4) . .
O6 C21 C20 116.4(4) . .
O7 C22 O8 122.8(4) . .
O7 C22 C18 119.1(4) . .
O8 C22 C18 118.0(4) . .
C24 C23 N3 110.2(4) . .
C24 C23 H23 124.9 . .
N3 C23 H23 124.9 . .
N4 C24 C23 106.4(4) . .
N4 C24 H24 126.8 . .
C23 C24 H24 126.8 . .
N3 C25 N4 111.8(4) . .
N3 C25 H25 124.1 . .
N4 C25 H25 124.1 . .
N4 C26 C27 111.4(4) . .
N4 C26 H26A 109.3 . .
C27 C26 H26A 109.3 . .
N4 C26 H26B 109.3 . .
C27 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
C28 C27 C32A 124.6(6) . .
C28 C27 C32 114.3(8) . .
C32A C27 C32 18.5(14) . .
C28 C27 C26 123.3(4) . .
C32A C27 C26 111.6(6) . .
C32 C27 C26 121.7(8) . .
C27 C28 C29 126.1(8) . .
C27 C28 C29A 112.5(6) . .
C29 C28 C29A 20.8(9) . .
C27 C28 C36 122.2(4) . .
C29 C28 C36 111.2(8) . .
C29A C28 C36 124.5(7) . .
C28 C29 C30 118.0(10) . .
C28 C29 H29A 121.0 . .
C30 C29 H29A 121.0 . .
C30A C29A C28 124.0(9) . .
C30A C29A H29B 118.0 . .
C28 C29A H29B 118.0 . .
C31 C30 C29 117.1(10) . .
C31 C30 H30A 121.5 . .
C29 C30 H30A 121.5 . .
C29A C30A C31A 119.9(8) . .
C29A C30A H30B 120.0 . .
C31A C30A H30B 120.0 . .
C32 C31 C30 122.9(11) . .
C32 C31 H31A 118.5 . .
C30 C31 H31A 118.5 . .
C32A C31A C30A 117.8(9) . .
C32A C31A H31B 121.1 . .
C30A C31A H31B 121.1 . .
C31 C32 C27 120.7(10) . .
C31 C32 H32A 119.7 . .
C27 C32 H32A 119.7 . .
C31A C32A C27 120.6(9) . .
C31A C32A H32B 119.7 . .
C27 C32A H32B 119.7 . .
C34 C33 N1 109.9(5) . .
C34 C33 H33A 125.1 . .
N1 C33 H33A 125.1 . .
C33 C34 N2 107.2(5) . .
C33 C34 H34 126.4 . .
N2 C34 H34 126.4 . .
N1 C35 N2 112.7(4) . .
N1 C35 H35A 123.6 . .
N2 C35 H35A 123.6 . .
N2 C36 C28 109.8(4) . .
N2 C36 H36A 109.7 . .
C28 C36 H36A 109.7 . .
N2 C36 H36B 109.7 . .
C28 C36 H36B 109.7 . .
H36A C36 H36B 108.2 . .
C1 O1 Cu1 121.8(3) . 3_667
H1WD O1W H1WC 109.5 . .
H1WD O1WA H1WC 111.3 . .
H1WD O1WA H1WF 88.5 . .
H1WC O1WA H1WF 141.7 . .
H1WD O1WA H1WG 158.5 . .
H1WC O1WA H1WG 61.7 . .
H1WF O1WA H1WG 109.5 . .
C1 O2 Cu1 124.2(2) . .
C8 O3 H3A 109.5 . .
C21 O5 Cu1 123.9(2) . 3_667
C21 O6 Cu1 122.4(3) . .
C22 O8 Cu2 103.2(3) . .
O6 Cu1 O5 166.73(11) . 3_667
O6 Cu1 O1 89.73(10) . 3_667
O5 Cu1 O1 88.55(11) 3_667 3_667
O6 Cu1 O2 88.67(10) . .
O5 Cu1 O2 90.05(11) 3_667 .
O1 Cu1 O2 167.00(11) 3_667 .
O6 Cu1 N1 96.27(12) . 2_556
O5 Cu1 N1 97.00(13) 3_667 2_556
O1 Cu1 N1 98.67(12) 3_667 2_556
O2 Cu1 N1 94.33(12) . 2_556
O6 Cu1 Cu1 84.00(8) . 3_667
O5 Cu1 Cu1 82.74(9) 3_667 3_667
O1 Cu1 Cu1 84.72(8) 3_667 3_667
O2 Cu1 Cu1 82.28(8) . 3_667
N1 Cu1 Cu1 176.60(9) 2_556 3_667
N3 Cu2 N3 180.00(15) . 3_666
N3 Cu2 O8 87.71(13) . .
N3 Cu2 O8 92.29(13) 3_666 .
N3 Cu2 O8 92.29(13) . 3_666
N3 Cu2 O8 87.71(13) 3_666 3_666
O8 Cu2 O8 180.00(12) . 3_666
C35 N1 C33 104.0(4) . .
C35 N1 Cu1 122.0(3) . 2_546
C33 N1 Cu1 130.2(3) . 2_546
C35 N2 C34 106.2(4) . .
C35 N2 C36 127.1(5) . .
C34 N2 C36 126.2(5) . .
C25 N3 C23 104.7(4) . .
C25 N3 Cu2 126.3(3) . .
C23 N3 Cu2 129.0(3) . .
C25 N4 C24 106.8(4) . .
C25 N4 C26 127.0(4) . .
C24 N4 C26 126.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.247(4) .
C1 O1 1.261(4) .
C1 C2 1.511(5) .
C2 C3 1.384(5) .
C2 C7 1.400(5) .
C3 C4 1.387(5) .
C3 H3 0.9300 .
C4 C5 1.379(6) .
C4 C8 1.478(6) .
C5 C6 1.360(6) .
C5 H5 0.9300 .
C6 C7 1.406(5) .
C6 H6 0.9300 .
C7 C9 1.479(5) .
C8 O4 1.232(5) .
C8 O3 1.292(5) .
C9 C10 1.385(5) .
C9 C14 1.389(5) .
C10 C11 1.370(6) .
C10 H10 0.9300 .
C11 C12 1.389(6) .
C11 H11 0.9300 .
C12 C13 1.382(5) .
C12 H12 0.9300 .
C13 C14 1.395(5) .
C13 C15 1.488(5) .
C14 H14 0.9300 .
C15 C20 1.393(5) .
C15 C16 1.406(5) .
C16 C17 1.370(5) .
C16 H16 0.9300 .
C17 C18 1.390(5) .
C17 H17 0.9300 .
C18 C19 1.375(5) .
C18 C22 1.498(5) .
C19 C20 1.384(5) .
C19 H19 0.9300 .
C20 C21 1.506(5) .
C21 O5 1.251(5) .
C21 O6 1.255(5) .
C22 O7 1.235(5) .
C22 O8 1.269(5) .
C23 C24 1.340(6) .
C23 N3 1.350(5) .
C23 H23 0.9300 .
C24 N4 1.335(5) .
C24 H24 0.9300 .
C25 N3 1.303(5) .
C25 N4 1.335(5) .
C25 H25 0.9300 .
C26 N4 1.473(5) .
C26 C27 1.494(6) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.368(5) .
C27 C32A 1.368(8) .
C27 C32 1.390(9) .
C28 C29 1.378(8) .
C28 C29A 1.414(8) .
C28 C36 1.509(6) .
C29 C30 1.384(9) .
C29 H29A 0.9300 .
C29A C30A 1.368(8) .
C29A H29B 0.9300 .
C30 C31 1.374(9) .
C30 H30A 0.9300 .
C30A C31A 1.372(9) .
C30A H30B 0.9300 .
C31 C32 1.372(9) .
C31 H31A 0.9300 .
C31A C32A 1.367(8) .
C31A H31B 0.9300 .
C32 H32A 0.9300 .
C32A H32B 0.9300 .
C33 C34 1.341(6) .
C33 N1 1.354(5) .
C33 H33A 0.9300 .
C34 N2 1.341(6) .
C34 H34 0.9300 .
C35 N1 1.317(5) .
C35 N2 1.321(5) .
C35 H35A 0.9300 .
C36 N2 1.468(5) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
O1 Cu1 1.978(3) 3_667
O1W H1WD 0.9600 .
O1W H1WC 0.9601 .
O1WA H1WD 0.7668 .
O1WA H1WC 1.1172 .
O1WA H1WF 0.9600 .
O1WA H1WG 0.9601 .
O2 Cu1 1.995(2) .
O3 H3A 0.8200 .
O5 Cu1 1.957(3) 3_667
O6 Cu1 1.953(2) .
O8 Cu2 1.997(3) .
Cu1 O5 1.957(3) 3_667
Cu1 O1 1.978(3) 3_667
Cu1 N1 2.123(3) 2_556
Cu1 Cu1 2.6929(9) 3_667
Cu2 N3 1.963(3) .
Cu2 N3 1.963(3) 3_666
Cu2 O8 1.997(3) 3_666
N1 Cu1 2.123(3) 2_546
