#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:16:14 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180497 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/66/7216693.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_7216693
loop_
_publ_author_name
'Chen, Jin-Xiang'
'Zhao, Hai-Qing'
'Li, Huan-Huan'
'Huang, Sheng-Li'
'Ding, Ni-Ni'
'Chen, Wen-Hua'
'Young, David J.'
'Zhang, Wen-Hua'
'Andy Hor, T. S.'
_publ_section_title
;
 Bent tritopic carboxylates for coordination networks: clues to the origin
 of self-penetration
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7722
_journal_paper_doi               10.1039/C4CE00830H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'2(C27 H19 Cu N3 O7), C12 H10 Cu N2 O, 2(N O3)'
_chemical_formula_sum            'C66 H48 Cu3 N10 O21'
_chemical_formula_weight         1507.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.047(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.925(3)
_cell_length_b                   13.2450(11)
_cell_length_c                   19.2577(15)
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      2.56
_cell_volume                     7580.6(11)
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega 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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40631
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.7128
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3076
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8050
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0787
_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)+(0.1666P)²+5.7719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2443
_refine_ls_wR_factor_ref         0.2613
_reflns_number_gt                5627
_reflns_number_total             8050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00830h2.cif
_cod_data_source_block           Cpx4
_cod_depositor_comments
'Adding full bibliography for 7216690--7216693.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7216693
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu1 Cu -0.187245(19) -0.52744(5) 0.73293(3) 0.0606(2) Uani 1 1 d . . .
O1 O -0.32885(12) -0.0796(3) 0.3233(2) 0.0729(10) Uani 1 1 d . . .
O2 O -0.36414(16) 0.0138(3) 0.3857(3) 0.0895(13) Uani 1 1 d . . .
O1W O -0.17445(17) -0.6652(4) 0.6715(3) 0.0982(13) Uani 1 1 d . B .
N1 N -0.20676(14) -0.5987(4) 0.8111(2) 0.0713(12) Uani 1 1 d . B .
N2 N -0.12429(15) -0.5273(3) 0.7983(2) 0.0638(10) Uani 1 1 d . B .
C1 C -0.2294(2) -0.6870(5) 0.7976(4) 0.0847(17) Uani 1 1 d . . .
H1 H -0.2358 -0.7159 0.7508 0.102 Uiso 1 1 calc R B .
C2 C -0.2435(2) -0.7364(6) 0.8516(5) 0.102(2) Uani 1 1 d . B .
H2 H -0.2585 -0.7995 0.8413 0.122 Uiso 1 1 calc R . .
C3 C -0.2363(2) -0.6962(8) 0.9181(5) 0.112(3) Uani 1 1 d D . .
C4 C -0.2148(2) -0.6031(8) 0.9305(4) 0.111(3) Uani 1 1 d . B .
H4 H -0.2099 -0.5708 0.9761 0.134 Uiso 1 1 calc R . .
C5 C -0.2003(2) -0.5571(6) 0.8751(3) 0.0895(18) Uani 1 1 d . . .
H5 H -0.1854 -0.4938 0.8843 0.107 Uiso 1 1 calc R B .
C6 C -0.2508(3) -0.7575(9) 0.9703(4) 0.159(5) Uani 1 1 d D . .
H6 H -0.2639 -0.8204 0.9522 0.191 Uiso 1 1 calc R . .
C7 C -0.10155(17) -0.6122(4) 0.8189(3) 0.0707(13) Uani 1 1 d . . .
H7 H -0.1123 -0.6727 0.7936 0.085 Uiso 1 1 calc R B .
C8 C -0.06298(19) -0.6161(4) 0.8755(3) 0.0770(15) Uani 1 1 d . B .
H8 H -0.0477 -0.6784 0.8884 0.092 Uiso 1 1 calc R . .
C9 C -0.0466(2) -0.5295(5) 0.9134(3) 0.0762(15) Uani 1 1 d . . .
C10 C -0.0693(2) -0.4394(5) 0.8903(4) 0.0815(16) Uani 1 1 d . B .
H10 H -0.0586 -0.3775 0.9137 0.098 Uiso 1 1 calc R . .
C11 C -0.1080(2) -0.4420(4) 0.8325(3) 0.0733(14) Uani 1 1 d . . .
H11 H -0.1234 -0.3806 0.8167 0.088 Uiso 1 1 calc R B .
C12 C -0.0072(2) -0.5348(5) 0.9765(4) 0.0856(17) Uani 1 1 d . . .
H12 H 0.0095 -0.5960 0.9832 0.103 Uiso 1 1 calc R . .
C13 C -0.36947(16) -0.1634(4) 0.3907(3) 0.0633(12) Uani 1 1 d . . .
C14 C -0.3912(2) -0.1596(5) 0.4455(3) 0.0800(16) Uani 1 1 d . . .
H14 H -0.3965 -0.0966 0.4653 0.096 Uiso 1 1 calc R . .
C15 C -0.4046(2) -0.2468(5) 0.4703(4) 0.0937(19) Uani 1 1 d . . .
H15 H -0.4197 -0.2434 0.5070 0.112 Uiso 1 1 calc R . .
C16 C -0.3971(2) -0.3400(5) 0.4442(4) 0.094(2) Uani 1 1 d . B .
C17 C -0.3766(2) -0.3442(5) 0.3889(5) 0.102(2) Uani 1 1 d . . .
H17 H -0.3717 -0.4075 0.3692 0.122 Uiso 1 1 calc R . .
C18 C -0.3632(2) -0.2548(5) 0.3623(4) 0.0842(17) Uani 1 1 d . . .
H18 H -0.3495 -0.2577 0.3238 0.101 Uiso 1 1 calc R . .
C19 C -0.35301(16) -0.0683(5) 0.3660(3) 0.0665(13) Uani 1 1 d . . .
C20 C -0.4114(2) -0.4345(5) 0.4728(4) 0.0903(17) Uani 1 1 d . . .
H20A H -0.4435 -0.4295 0.4720 0.108 Uiso 1 1 calc R A 1
H20B H -0.4081 -0.4922 0.4420 0.108 Uiso 1 1 calc R A 1
O3 O -0.2561(3) -0.5325(10) 0.5729(5) 0.117(4) Uani 0.519(5) 1 d PDU B 1
O4 O -0.2479(7) -0.512(2) 0.6883(11) 0.070(4) Uani 0.519(5) 1 d PDU B 1
O5 O -0.4377(3) -0.3680(6) 0.7026(5) 0.053(2) Uani 0.519(5) 1 d PDU B 1
O6 O -0.3751(3) -0.4200(9) 0.7829(4) 0.105(3) Uani 0.519(5) 1 d PDU B 1
N3 N -0.3895(2) -0.4479(6) 0.5317(3) 0.0903(17) Uani 0.519(5) 1 d PGDU B 1
C21 C -0.40663(15) -0.4231(6) 0.5890(3) 0.051(2) Uani 0.519(5) 1 d PGDU B 1
H21 H -0.4371 -0.4024 0.5801 0.062 Uiso 0.519(5) 1 calc PR B 1
C22 C -0.37917(18) -0.4286(5) 0.6595(3) 0.0536(18) Uani 0.519(5) 1 d PGDU B 1
C23 C -0.33461(18) -0.4589(6) 0.6727(3) 0.053(2) Uani 0.519(5) 1 d PGDU B 1
H23 H -0.3158 -0.4627 0.7208 0.064 Uiso 0.519(5) 1 calc PR B 1
C24 C -0.31749(16) -0.4837(6) 0.6153(3) 0.062(2) Uani 0.519(5) 1 d PGDU B 1
C25 C -0.3449(2) -0.4782(5) 0.5448(3) 0.061(2) Uani 0.519(5) 1 d PGDU B 1
H25 H -0.3332 -0.4952 0.5056 0.073 Uiso 0.519(5) 1 calc PR B 1
C26 C -0.2699(4) -0.5165(10) 0.6257(8) 0.076(3) Uani 0.519(5) 1 d PDU B 1
C27 C -0.3986(4) -0.4029(9) 0.7201(6) 0.061(2) Uani 0.519(5) 1 d PDU B 1
O3A O -0.2543(8) -0.508(3) 0.6756(12) 0.078(5) Uani 0.481(5) 1 d PDU B 2
O4A O -0.2584(2) -0.4082(6) 0.7651(4) 0.075(2) Uani 0.481(5) 1 d PDU B 2
O5A O -0.4710(2) -0.3709(4) 0.6917(3) 0.0486(15) Uani 0.481(5) 1 d PDU B 2
O6A O -0.4183(3) -0.3973(7) 0.7960(4) 0.078(2) Uani 0.481(5) 1 d PDU B 2
N3A N -0.38705(18) -0.4359(5) 0.5687(2) 0.0524(19) Uani 0.481(5) 1 d PGDU B 2
C21A C -0.41591(14) -0.4162(6) 0.6111(3) 0.055(2) Uani 0.481(5) 1 d PGDU B 2
H21A H -0.4472 -0.4084 0.5891 0.066 Uiso 0.481(5) 1 calc PR B 2
C22A C -0.39891(18) -0.4079(6) 0.6856(3) 0.051(2) Uani 0.481(5) 1 d PGDU B 2
C23A C -0.35306(19) -0.4193(6) 0.7178(2) 0.054(2) Uani 0.481(5) 1 d PGDU B 2
H23A H -0.3414 -0.4136 0.7688 0.064 Uiso 0.481(5) 1 calc PR B 2
C24A C -0.32420(14) -0.4390(6) 0.6755(3) 0.053(2) Uani 0.481(5) 1 d PGDU B 2
C25A C -0.34119(17) -0.4473(5) 0.6009(3) 0.053(2) Uani 0.481(5) 1 d PGDU B 2
H25A H -0.3215 -0.4608 0.5720 0.064 Uiso 0.481(5) 1 calc PR B 2
C26A C -0.2748(3) -0.4542(8) 0.7082(6) 0.058(2) Uani 0.481(5) 1 d PDU B 2
C27A C -0.4319(4) -0.3916(10) 0.7291(7) 0.049(3) Uani 0.481(5) 1 d PDU B 2
Cu2 Cu -0.48137(3) -0.36911(6) 0.75959(5) 0.0403(3) Uani 0.50 1 d P B -1
N4 N -0.48950(15) -0.2206(2) 0.7467(3) 0.0538(9) Uani 0.50 1 d PG B -1
C28 C -0.46201(15) -0.1528(3) 0.7940(3) 0.0538(9) Uani 0.50 1 d PG B -1
H28 H -0.4381 -0.1770 0.8328 0.065 Uiso 0.50 1 calc PR B -1
C29 C -0.46953(18) -0.0496(3) 0.7846(3) 0.0538(9) Uani 0.50 1 d PG B -1
H29 H -0.4507 -0.0033 0.8170 0.065 Uiso 0.50 1 calc PR B -1
C30 C -0.5045(2) -0.0142(2) 0.7279(3) 0.0538(9) Uani 0.50 1 d PG B -1
C31 C -0.53205(18) -0.0820(3) 0.6806(3) 0.0538(9) Uani 0.50 1 d PG B -1
H31 H -0.5560 -0.0578 0.6418 0.065 Uiso 0.50 1 calc PR B -1
C32 C -0.52452(16) -0.1852(3) 0.6900(3) 0.0538(9) Uani 0.50 1 d PG B -1
H32 H -0.5433 -0.2316 0.6576 0.065 Uiso 0.50 1 calc PR B -1
C33 C -0.5116(3) 0.0959(6) 0.7164(6) 0.059(2) Uani 0.50 1 d P B -1
H33 H -0.5256 0.1196 0.6690 0.071 Uiso 0.50 1 calc PR B -1
C34 C -0.4995(2) 0.1624(4) 0.7692(3) 0.056(3) Uani 0.50 1 d PD B -1
H34 H -0.4852 0.1376 0.8162 0.068 Uiso 0.50 1 calc PR B -1
O2W O -0.4291(2) -0.3723(4) 0.8697(3) 0.0762(19) Uani 0.50 1 d PR B -1
C35 C -0.5065(2) 0.2730(2) 0.7608(2) 0.0526(9) Uani 0.50 1 d PGD B -1
C36 C -0.5075(2) 0.3192(3) 0.6956(2) 0.0526(9) Uani 0.50 1 d PG B -1
H36 H -0.5049 0.2797 0.6557 0.063 Uiso 0.50 1 calc PR B -1
C37 C -0.51223(15) 0.4234(3) 0.6886(2) 0.0526(9) Uani 0.50 1 d PG B -1
H37 H -0.5129 0.4550 0.6441 0.063 Uiso 0.50 1 calc PR B -1
N5 N -0.51598(18) 0.4813(2) 0.7469(2) 0.0526(9) Uani 0.50 1 d PG B -1
C38 C -0.51500(14) 0.4350(2) 0.8121(2) 0.0526(9) Uani 0.50 1 d PG B -1
H38 H -0.5176 0.4746 0.8519 0.063 Uiso 0.50 1 calc PR B -1
C39 C -0.51025(13) 0.3308(2) 0.8190(2) 0.0526(9) Uani 0.50 1 d PG B -1
H39 H -0.5096 0.2992 0.8636 0.063 Uiso 0.50 1 calc PR B -1
N6 N -0.5330(2) 0.3312(4) 0.9918(2) 0.216(6) Uani 0.592(14) 1 d PRD C 1
O7 O -0.5018(2) 0.2898(5) 0.9999(2) 0.216(6) Uani 0.592(14) 1 d PRD C 1
O8 O -0.5663(2) 0.3405(5) 0.9534(3) 0.216(6) Uani 0.592(14) 1 d PRD C 1
O9 O -0.5189(3) 0.3641(6) 1.0689(2) 0.216(6) Uani 0.592(14) 1 d PRD C 1
N6A N -0.5330(2) 0.3312(4) 0.9918(2) 0.168(6) Uani 0.408(14) 1 d PRD C 2
O7A O -0.5177(3) 0.4226(4) 0.9842(2) 0.168(6) Uani 0.408(14) 1 d PRD C 2
O8A O -0.5610(3) 0.2635(5) 1.0182(3) 0.168(6) Uani 0.408(14) 1 d PRD C 2
O9A O -0.56697(18) 0.3258(4) 0.9082(3) 0.168(6) Uani 0.408(14) 1 d PRD C 2
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
O4 Cu1 O1 92.5(9) . 7_446
O4 Cu1 N2 167.8(7) . .
O1 Cu1 N2 89.73(16) 7_446 .
O4 Cu1 N1 85.6(8) . .
O1 Cu1 N1 160.7(2) 7_446 .
N2 Cu1 N1 88.30(18) . .
O4 Cu1 O3A 4.3(14) . .
O1 Cu1 O3A 89.2(11) 7_446 .
N2 Cu1 O3A 170.6(7) . .
N1 Cu1 O3A 89.6(9) . .
O4 Cu1 O1W 98.5(8) . .
O1 Cu1 O1W 100.90(17) 7_446 .
N2 Cu1 O1W 92.84(18) . .
N1 Cu1 O1W 98.34(19) . .
O3A Cu1 O1W 96.5(7) . .
C19 O1 Cu1 124.6(4) . 7_446
C5 N1 C1 118.6(5) . .
C5 N1 Cu1 120.5(4) . .
C1 N1 Cu1 120.7(4) . .
C7 N2 C11 118.3(5) . .
C7 N2 Cu1 121.9(4) . .
C11 N2 Cu1 118.6(4) . .
N1 C1 C2 121.0(7) . .
N1 C1 H1 119.5 . .
C2 C1 H1 119.5 . .
C3 C2 C1 121.3(8) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C2 C3 C4 117.3(6) . .
C2 C3 C6 115.8(9) . .
C4 C3 C6 126.9(9) . .
C3 C4 C5 119.4(7) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 122.3(7) . .
N1 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C6 C6 C3 130.9(16) 7_437 .
C6 C6 H6 114.6 7_437 .
C3 C6 H6 114.6 . .
N2 C7 C8 122.7(5) . .
N2 C7 H7 118.6 . .
C8 C7 H7 118.6 . .
C7 C8 C9 119.9(5) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 C10 117.7(6) . .
C8 C9 C12 119.9(5) . .
C10 C9 C12 122.4(6) . .
C11 C10 C9 118.7(6) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
N2 C11 C10 122.6(5) . .
N2 C11 H11 118.7 . .
C10 C11 H11 118.7 . .
C12 C12 C9 126.6(8) 5_547 .
C12 C12 H12 116.7 5_547 .
C9 C12 H12 116.7 . .
C18 C13 C14 119.0(5) . .
C18 C13 C19 121.6(5) . .
C14 C13 C19 119.4(5) . .
C15 C14 C13 119.4(6) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C14 C15 C16 122.5(6) . .
C14 C15 H15 118.8 . .
C16 C15 H15 118.8 . .
C15 C16 C17 118.4(6) . .
C15 C16 C20 121.6(6) . .
C17 C16 C20 119.9(6) . .
C16 C17 C18 119.6(6) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C13 C18 C17 121.0(5) . .
C13 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
O2 C19 O1 124.9(5) . .
O2 C19 C13 119.9(5) . .
O1 C19 C13 115.1(5) . .
N3 C20 C16 109.8(7) . .
N3 C20 N3A 13.4(4) . .
C16 C20 N3A 108.0(5) . .
N3 C20 H20A 109.7 . .
C16 C20 H20A 109.7 . .
N3A C20 H20A 98.7 . .
N3 C20 H20B 109.7 . .
C16 C20 H20B 109.7 . .
N3A C20 H20B 121.7 . .
H20A C20 H20B 108.2 . .
C26 O4 Cu1 132.7(16) . .
C27 O5 Cu2 127.6(7) . .
C20 N3 C21 119.5(6) . .
C20 N3 C25 120.2(6) . .
C21 N3 C25 120.0 . .
N3 C21 C22 120.0 . .
N3 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 C27 118.9(5) . .
C23 C22 C27 121.1(5) . .
C24 C23 C22 120.0 . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 C26 122.7(7) . .
C25 C24 C26 117.3(7) . .
C24 C25 N3 120.0 . .
C24 C25 H25 120.0 . .
N3 C25 H25 120.0 . .
O4 C26 O3 127.2(14) . .
O4 C26 C24 112.4(12) . .
O3 C26 C24 119.8(11) . .
O6 C27 O5 126.1(11) . .
O6 C27 C22 117.7(9) . .
O5 C27 C22 116.2(9) . .
C26A O3A Cu1 112.2(14) . .
C21A N3A C25A 120.0 . .
C21A N3A C20 116.6(4) . .
C25A N3A C20 123.2(4) . .
N3A C21A C22A 120.0 . .
N3A C21A H21A 120.0 . .
C22A C21A H21A 120.0 . .
C21A C22A C23A 120.0 . .
C21A C22A C27A 117.7(6) . .
C23A C22A C27A 122.2(6) . .
C24A C23A C22A 120.0 . .
C24A C23A H23A 120.0 . .
C22A C23A H23A 120.0 . .
C23A C24A C25A 120.0 . .
C23A C24A C26A 121.6(5) . .
C25A C24A C26A 118.4(5) . .
C24A C25A N3A 120.0 . .
C24A C25A H25A 120.0 . .
N3A C25A H25A 120.0 . .
O4A C26A O3A 126.4(13) . .
O4A C26A C24A 115.5(8) . .
O3A C26A C24A 118.1(12) . .
O6A C27A O5A 127.1(11) . .
O6A C27A C22A 118.8(10) . .
O5A C27A C22A 114.1(9) . .
O5 Cu2 N4 90.3(3) . .
O5 Cu2 O2W 95.7(3) . .
N4 Cu2 O2W 99.6(2) . .
C28 N4 C32 120.0 . .
C28 N4 Cu2 121.6(3) . .
C32 N4 Cu2 118.4(3) . .
C29 C28 N4 120.0 . .
C29 C28 H28 120.0 . .
N4 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 C33 120.0(5) . .
C31 C30 C33 120.0(5) . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 N4 120.0 . .
C31 C32 H32 120.0 . .
N4 C32 H32 120.0 . .
C34 C33 C30 122.9(8) . .
C34 C33 H33 118.5 . .
C30 C33 H33 118.5 . .
C33 C34 C35 125.0(6) . .
C33 C34 H34 117.5 . .
C35 C34 H34 117.5 . .
C36 C35 C39 120.0 . .
C36 C35 C34 120.1(3) . .
C39 C35 C34 119.9(3) . .
C35 C36 C37 120.0 . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C36 C37 N5 120.0 . .
C36 C37 H37 120.0 . .
N5 C37 H37 120.0 . .
C38 N5 C37 120.0 . .
N5 C38 C39 120.0 . .
N5 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C38 C39 C35 120.0 . .
C38 C39 H39 120.0 . .
C35 C39 H39 120.0 . .
O7 N6 O8 141.8 . .
O7 N6 O9 90.1 . .
O8 N6 O9 127.0 . .
O7A N6A O8A 151.9 . .
O7A N6A O9A 94.7 . .
O8A N6A O9A 92.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.845(19) .
Cu1 O1 1.931(3) 7_446
Cu1 N2 2.005(5) .
Cu1 N1 2.006(4) .
Cu1 O3A 2.08(2) .
Cu1 O1W 2.268(4) .
O1 C19 1.264(6) .
O1 Cu1 1.931(3) 7_446
O2 C19 1.232(7) .
N1 C5 1.315(8) .
N1 C1 1.350(8) .
N2 C7 1.327(7) .
N2 C11 1.334(7) .
C1 C2 1.397(8) .
C1 H1 0.9500 .
C2 C3 1.347(12) .
C2 H2 0.9500 .
C3 C4 1.390(13) .
C3 C6 1.456(8) .
C4 C5 1.404(9) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C6 1.147(15) 7_437
C6 H6 0.9500 .
C7 C8 1.376(8) .
C7 H7 0.9500 .
C8 C9 1.379(8) .
C8 H8 0.9500 .
C9 C10 1.393(9) .
C9 C12 1.466(9) .
C10 C11 1.391(8) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C12 1.283(13) 5_547
C12 H12 0.9500 .
C13 C18 1.365(8) .
C13 C14 1.400(7) .
C13 C19 1.486(8) .
C14 C15 1.358(9) .
C14 H14 0.9500 .
C15 C16 1.376(9) .
C15 H15 0.9500 .
C16 C17 1.383(9) .
C16 C20 1.483(9) .
C17 C18 1.399(9) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C20 N3 1.162(9) .
C20 N3A 1.792(9) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
O3 C26 1.226(14) .
O4 C26 1.212(19) .
O5 C27 1.252(14) .
O5 Cu2 1.961(9) .
O6 C27 1.248(12) .
N3 C21 1.3900 .
N3 C25 1.3900 .
C21 C22 1.3900 .
C21 H21 0.9500 .
C22 C23 1.3900 .
C22 C27 1.491(11) .
C23 C24 1.3900 .
C23 H23 0.9500 .
C24 C25 1.3900 .
C24 C26 1.493(10) .
C25 H25 0.9500 .
O3A C26A 1.24(2) .
O4A C26A 1.233(12) .
O5A C27A 1.255(15) .
O6A C27A 1.243(13) .
N3A C21A 1.3900 .
N3A C25A 1.3900 .
C21A C22A 1.3900 .
C21A H21A 0.9500 .
C22A C23A 1.3900 .
C22A C27A 1.504(12) .
C23A C24A 1.3900 .
C23A H23A 0.9500 .
C24A C25A 1.3900 .
C24A C26A 1.496(9) .
C25A H25A 0.9500 .
Cu2 N4 1.989(3) .
Cu2 O2W 2.284(6) .
N4 C28 1.3900 .
N4 C32 1.3900 .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 C33 1.483(9) .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.318(11) .
C33 H33 0.9500 .
C34 C35 1.482(6) .
C34 H34 0.9500 .
C35 C36 1.3900 .
C35 C39 1.3900 .
C36 C37 1.3900 .
C36 H36 0.9500 .
C37 N5 1.3900 .
C37 H37 0.9500 .
N5 C38 1.3900 .
C38 C39 1.3900 .
C38 H38 0.9500 .
C39 H39 0.9500 .
N6 O7 1.0818 .
N6 O8 1.0950 .
N6 O9 1.4910 .
N6A O7A 1.3221 .
N6A O8A 1.4328 .
N6A O9A 1.6628 .
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
O4 Cu1 N1 C5 -110.4(9) . .
O1 Cu1 N1 C5 -25.3(8) 7_446 .
N2 Cu1 N1 C5 59.0(5) . .
O3A Cu1 N1 C5 -111.8(9) . .
O1W Cu1 N1 C5 151.6(5) . .
O4 Cu1 N1 C1 65.1(9) . .
O1 Cu1 N1 C1 150.2(5) 7_446 .
N2 Cu1 N1 C1 -125.4(4) . .
O3A Cu1 N1 C1 63.7(9) . .
O1W Cu1 N1 C1 -32.8(5) . .
O4 Cu1 N2 C7 125(4) . .
O1 Cu1 N2 C7 -134.5(4) 7_446 .
N1 Cu1 N2 C7 64.7(4) . .
O3A Cu1 N2 C7 142(6) . .
O1W Cu1 N2 C7 -33.6(4) . .
O4 Cu1 N2 C11 -43(4) . .
O1 Cu1 N2 C11 58.1(4) 7_446 .
N1 Cu1 N2 C11 -102.7(4) . .
O3A Cu1 N2 C11 -25(6) . .
O1W Cu1 N2 C11 159.0(4) . .
C5 N1 C1 C2 -3.6(9) . .
Cu1 N1 C1 C2 -179.3(5) . .
N1 C1 C2 C3 2.1(10) . .
C1 C2 C3 C4 0.9(11) . .
C1 C2 C3 C6 -177.3(6) . .
C2 C3 C4 C5 -2.2(11) . .
C6 C3 C4 C5 175.7(7) . .
C1 N1 C5 C4 2.3(10) . .
Cu1 N1 C5 C4 177.9(5) . .
C3 C4 C5 N1 0.7(11) . .
C2 C3 C6 C6 -179.5(12) . 7_437
C4 C3 C6 C6 2.5(18) . 7_437
C11 N2 C7 C8 2.4(8) . .
Cu1 N2 C7 C8 -165.1(4) . .
N2 C7 C8 C9 0.2(9) . .
C7 C8 C9 C10 -2.5(9) . .
C7 C8 C9 C12 176.1(6) . .
C8 C9 C10 C11 2.3(10) . .
C12 C9 C10 C11 -176.3(6) . .
C7 N2 C11 C10 -2.6(9) . .
Cu1 N2 C11 C10 165.3(5) . .
C9 C10 C11 N2 0.2(10) . .
C8 C9 C12 C12 -167.4(10) . 5_547
C10 C9 C12 C12 11.1(14) . 5_547
C18 C13 C14 C15 1.5(9) . .
C19 C13 C14 C15 -177.3(6) . .
C13 C14 C15 C16 1.0(11) . .
C14 C15 C16 C17 -2.4(12) . .
C14 C15 C16 C20 179.0(7) . .
C15 C16 C17 C18 1.4(12) . .
C20 C16 C17 C18 -179.9(7) . .
C14 C13 C18 C17 -2.4(9) . .
C19 C13 C18 C17 176.4(6) . .
C16 C17 C18 C13 1.0(11) . .
Cu1 O1 C19 O2 -11.2(8) 7_446 .
Cu1 O1 C19 C13 166.9(3) 7_446 .
C18 C13 C19 O2 170.7(6) . .
C14 C13 C19 O2 -10.6(8) . .
C18 C13 C19 O1 -7.5(7) . .
C14 C13 C19 O1 171.3(5) . .
C15 C16 C20 N3 -69.2(10) . .
C17 C16 C20 N3 112.2(9) . .
C15 C16 C20 N3A -55.1(9) . .
C17 C16 C20 N3A 126.3(7) . .
O1 Cu1 O4 C26 58(3) 7_446 .
N2 Cu1 O4 C26 158(2) . .
N1 Cu1 O4 C26 -141(3) . .
O3A Cu1 O4 C26 19(22) . .
O1W Cu1 O4 C26 -43(3) . .
C16 C20 N3 C21 100.4(6) . .
N3A C20 N3 C21 15.8(18) . .
C16 C20 N3 C25 -72.8(8) . .
N3A C20 N3 C25 -157(3) . .
C20 N3 C21 C22 -173.2(9) . .
C25 N3 C21 C22 0.0 . .
N3 C21 C22 C23 0.0 . .
N3 C21 C22 C27 -179.2(8) . .
C21 C22 C23 C24 0.0 . .
C27 C22 C23 C24 179.2(8) . .
C22 C23 C24 C25 0.0 . .
C22 C23 C24 C26 179.8(9) . .
C23 C24 C25 N3 0.0 . .
C26 C24 C25 N3 -179.8(8) . .
C20 N3 C25 C24 173.1(9) . .
C21 N3 C25 C24 0.0 . .
Cu1 O4 C26 O3 -1(4) . .
Cu1 O4 C26 C24 -172(2) . .
C23 C24 C26 O4 -5(2) . .
C25 C24 C26 O4 175.0(18) . .
C23 C24 C26 O3 -176.3(11) . .
C25 C24 C26 O3 3.4(16) . .
Cu2 O5 C27 O6 -21(2) . .
Cu2 O5 C27 C22 157.1(7) . .
C21 C22 C27 O6 171.5(9) . .
C23 C22 C27 O6 -7.7(14) . .
C21 C22 C27 O5 -6.9(14) . .
C23 C22 C27 O5 174.0(8) . .
O4 Cu1 O3A C26A 44(22) . .
O1 Cu1 O3A C26A -97(2) 7_446 .
N2 Cu1 O3A C26A -14(9) . .
N1 Cu1 O3A C26A 64(2) . .
O1W Cu1 O3A C26A 162(2) . .
N3 C20 N3A C21A -155(2) . .
C16 C20 N3A C21A 105.5(5) . .
N3 C20 N3A C25A 31(2) . .
C16 C20 N3A C25A -69.2(6) . .
C25A N3A C21A C22A 0.0 . .
C20 N3A C21A C22A -174.8(5) . .
N3A C21A C22A C23A 0.0 . .
N3A C21A C22A C27A -177.0(9) . .
C21A C22A C23A C24A 0.0 . .
C27A C22A C23A C24A 176.9(9) . .
C22A C23A C24A C25A 0.0 . .
C22A C23A C24A C26A -178.5(8) . .
C23A C24A C25A N3A 0.0 . .
C26A C24A C25A N3A 178.6(8) . .
C21A N3A C25A C24A 0.0 . .
C20 N3A C25A C24A 174.5(5) . .
Cu1 O3A C26A O4A 6(3) . .
Cu1 O3A C26A C24A -176.2(11) . .
C23A C24A C26A O4A -30.1(11) . .
C25A C24A C26A O4A 151.4(7) . .
C23A C24A C26A O3A 152(2) . .
C25A C24A C26A O3A -27(2) . .
C21A C22A C27A O6A 170.6(9) . .
C23A C22A C27A O6A -6.4(15) . .
C21A C22A C27A O5A -11.1(13) . .
C23A C22A C27A O5A 172.0(7) . .
C27 O5 Cu2 N4 126.8(11) . .
C27 O5 Cu2 O2W 27.1(11) . .
O5 Cu2 N4 C28 -87.9(4) . .
O2W Cu2 N4 C28 7.9(4) . .
O5 Cu2 N4 C32 94.1(4) . .
O2W Cu2 N4 C32 -170.1(3) . .
C32 N4 C28 C29 0.0 . .
Cu2 N4 C28 C29 -178.0(4) . .
N4 C28 C29 C30 0.0 . .
C28 C29 C30 C31 0.0 . .
C28 C29 C30 C33 -178.0(7) . .
C29 C30 C31 C32 0.0 . .
C33 C30 C31 C32 178.0(7) . .
C30 C31 C32 N4 0.0 . .
C28 N4 C32 C31 0.0 . .
Cu2 N4 C32 C31 178.1(4) . .
C29 C30 C33 C34 -27.2(11) . .
C31 C30 C33 C34 154.8(7) . .
C30 C33 C34 C35 -179.0(7) . .
C33 C34 C35 C36 -29.2(9) . .
C33 C34 C35 C39 153.4(7) . .
C39 C35 C36 C37 0.0 . .
C34 C35 C36 C37 -177.4(6) . .
C35 C36 C37 N5 0.0 . .
C36 C37 N5 C38 0.0 . .
C37 N5 C38 C39 0.0 . .
N5 C38 C39 C35 0.0 . .
C36 C35 C39 C38 0.0 . .
C34 C35 C39 C38 177.4(6) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.250 0.500 260 53 ' '
2 0.250 0.250 1.000 260 53 ' '
3 0.750 -0.250 0.000 260 53 ' '
4 0.750 0.250 0.500 260 53 ' '
