#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:24:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210273.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_7210273
loop_
_publ_author_name
'Wang, Yu-Xian'
'Li, Zhong-Yi'
'Zhu, Jiang'
'Wang, Xiao-Qun'
'Xu, Ling-Ling'
'Lachgar, Abdessadek'
'Zhang, Jian-Jun'
_publ_section_title
;
 Four (5,5)-connected three-dimensional metal organic materials based on
 pentacarboxylate ligand: Synthesis, structures and characterization
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6395
_journal_paper_doi               10.1039/c3ce40599k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C31 H22 Cu4 N8 O17'
_chemical_formula_weight         1032.73
_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                 99.861(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.000(4)
_cell_length_b                   21.411(5)
_cell_length_c                   19.198(5)
_cell_measurement_reflns_used    4675
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.656
_cell_measurement_theta_min      2.154
_cell_volume                     6480(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(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 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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32284
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11391
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0311P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                7706
_reflns_number_total             11391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40599k.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7210273
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 0.36123(2) 0.649047(16) 1.02191(2) 0.02694(10) Uani 1 1 d .
Cu2 Cu 0.48953(2) 0.772055(16) 1.09584(2) 0.02749(10) Uani 1 1 d .
Cu3 Cu 0.31256(2) 0.738431(17) 1.12940(2) 0.02810(10) Uani 1 1 d .
Cu4 Cu 0.18732(2) 0.625899(17) 1.08536(2) 0.02753(10) Uani 1 1 d .
N2 N 0.77032(15) 0.78105(11) 0.95393(15) 0.0334(7) Uani 1 1 d .
N1 N 0.83685(15) 0.85885(11) 0.89240(14) 0.0325(7) Uani 1 1 d .
N3 N 0.89667(15) 0.75648(11) 0.90915(14) 0.0337(7) Uani 1 1 d .
N5 N 0.82995(15) 0.68169(11) 0.96181(14) 0.0345(7) Uani 1 1 d .
H5B H 0.8774 0.6624 0.9632 0.041 Uiso 1 1 calc R
N6 N 0.95831(15) 0.83524(12) 0.85202(14) 0.0347(7) Uani 1 1 d .
H6B H 0.9516 0.8713 0.8322 0.042 Uiso 1 1 calc R
C19 C 1.03381(18) 0.80257(14) 0.84530(17) 0.0279(7) Uani 1 1 d .
C16 C 0.77312(18) 0.58080(13) 0.97697(16) 0.0294(8) Uani 1 1 d .
H16A H 0.8227 0.5641 0.9656 0.035 Uiso 1 1 calc R
C2 C 0.83092(19) 0.74217(14) 0.94130(17) 0.0280(7) Uani 1 1 d .
C3 C 0.89551(18) 0.81553(14) 0.88639(17) 0.0284(8) Uani 1 1 d .
C12 C 0.69400(18) 0.66933(14) 1.00414(16) 0.0283(8) Uani 1 1 d .
H12A H 0.6900 0.7121 1.0117 0.034 Uiso 1 1 calc R
C15 C 0.70881(17) 0.54093(13) 0.98935(16) 0.0260(7) Uani 1 1 d .
C11 C 0.76479(18) 0.64494(13) 0.98123(17) 0.0282(8) Uani 1 1 d .
C1 C 0.77808(19) 0.83878(14) 0.92859(18) 0.0326(8) Uani 1 1 d .
C14 C 0.63466(18) 0.56561(13) 1.00683(16) 0.0285(8) Uani 1 1 d .
H14A H 0.5898 0.5395 1.0123 0.034 Uiso 1 1 calc R
C24 C 1.06906(18) 0.81441(14) 0.78453(17) 0.0293(8) Uani 1 1 d .
H24A H 1.0423 0.8414 0.7498 0.035 Uiso 1 1 calc R
N4 N 0.71614(16) 0.87886(11) 0.94116(15) 0.0414(8) Uani 1 1 d .
H4A H 0.6805 0.8629 0.9650 0.050 Uiso 1 1 calc R
C4 C 0.7002(2) 0.94154(14) 0.92218(19) 0.0372(9) Uani 1 1 d .
C20 C 1.07552(18) 0.76451(14) 0.89768(17) 0.0305(8) Uani 1 1 d .
H20A H 1.0522 0.7571 0.9381 0.037 Uiso 1 1 calc R
C5 C 0.7509(2) 0.97893(16) 0.8881(2) 0.0550(12) Uani 1 1 d .
H5A H 0.7988 0.9623 0.8736 0.066 Uiso 1 1 calc R
C18 C 0.71711(19) 0.47140(14) 0.98025(17) 0.0291(8) Uani 1 1 d .
O5 O 0.65604(12) 0.43862(9) 0.99323(12) 0.0366(6) Uani 1 1 d .
O6 O 0.78355(12) 0.45185(9) 0.96108(12) 0.0374(6) Uani 1 1 d .
C6 C 0.7306(2) 1.04080(15) 0.8758(2) 0.0523(11) Uani 1 1 d .
H6A H 0.7666 1.0659 0.8547 0.063 Uiso 1 1 calc R
C7 C 0.65781(19) 1.06680(14) 0.89396(17) 0.0328(8) Uani 1 1 d .
C8 C 0.6062(2) 1.02842(16) 0.9256(2) 0.0552(11) Uani 1 1 d .
H8A H 0.5561 1.0443 0.9369 0.066 Uiso 1 1 calc R
C10 C 0.6369(2) 1.13446(14) 0.88372(17) 0.0330(8) Uani 1 1 d .
C9 C 0.6274(2) 0.96700(16) 0.9407(2) 0.0635(13) Uani 1 1 d .
H9A H 0.5926 0.9424 0.9636 0.076 Uiso 1 1 calc R
O1 O 0.69340(14) 1.17115(9) 0.87033(12) 0.0396(6) Uani 1 1 d .
O2 O 0.56255(13) 1.14938(9) 0.88946(13) 0.0426(6) Uani 1 1 d .
C23 C 1.14527(19) 0.78493(14) 0.77698(16) 0.0287(8) Uani 1 1 d .
C21 C 1.15264(18) 0.73686(14) 0.89060(16) 0.0273(7) Uani 1 1 d .
C25 C 1.2017(2) 0.70107(14) 0.95174(17) 0.0317(8) Uani 1 1 d .
C22 C 1.18591(19) 0.74632(14) 0.82978(17) 0.0321(8) Uani 1 1 d .
H22A H 1.2361 0.7265 0.8243 0.039 Uiso 1 1 calc R
C26 C 1.1829(2) 0.79637(15) 0.71106(17) 0.0307(8) Uani 1 1 d .
O8 O 1.26918(13) 0.67466(10) 0.94135(11) 0.0325(5) Uani 1 1 d .
O7 O 1.17571(14) 0.70250(11) 1.00979(12) 0.0482(7) Uani 1 1 d .
O9 O 1.24247(13) 0.76069(10) 0.70211(11) 0.0383(6) Uani 1 1 d .
O10 O 1.15213(13) 0.83915(11) 0.67137(12) 0.0410(6) Uani 1 1 d .
O11 O 0.30446(11) 0.64851(9) 1.11492(10) 0.0252(5) Uani 1 1 d .
O12 O 0.38065(11) 0.73687(8) 1.05049(10) 0.0251(5) Uani 1 1 d .
O13 O 0.45097(13) 0.72782(11) 1.19686(12) 0.0418(6) Uani 1 1 d U
O4 O 0.48227(13) 0.62905(10) 1.02038(14) 0.0458(7) Uani 1 1 d .
O3 O 0.56043(13) 0.70766(10) 1.06996(13) 0.0439(6) Uani 1 1 d .
C13 C 0.62833(17) 0.62937(13) 1.01592(16) 0.0246(7) Uani 1 1 d .
C17 C 0.54969(19) 0.65742(14) 1.03664(17) 0.0287(8) Uani 1 1 d .
N7 N 0.5465(2) 0.72759(18) 1.29845(19) 0.0701(11) Uani 1 1 d .
C30 C 0.4732(2) 0.73836(18) 1.2608(2) 0.0459(9) Uani 1 1 d U
C31 C 0.6174(3) 0.7018(3) 1.2681(3) 0.113(2) Uani 1 1 d .
H31A H 0.5981 0.6915 1.2193 0.170 Uiso 1 1 calc R
H31B H 0.6383 0.6649 1.2936 0.170 Uiso 1 1 calc R
H31C H 0.6619 0.7323 1.2715 0.170 Uiso 1 1 calc R
C29 C 0.4170(3) 0.7652(3) 1.3087(3) 0.108(2) Uani 1 1 d .
H29A H 0.3930 0.8048 1.2905 0.130 Uiso 1 1 calc R
H29B H 0.3711 0.7367 1.3132 0.130 Uiso 1 1 calc R
C28 C 0.4738(4) 0.7739(3) 1.3779(3) 0.124(2) Uani 1 1 d .
H28A H 0.4498 0.7540 1.4154 0.149 Uiso 1 1 calc R
H28B H 0.4812 0.8180 1.3888 0.149 Uiso 1 1 calc R
C27 C 0.5581(3) 0.7442(3) 1.3712(3) 0.119(2) Uani 1 1 d .
H27A H 0.6044 0.7735 1.3832 0.142 Uiso 1 1 calc R
H27B H 0.5691 0.7076 1.4012 0.142 Uiso 1 1 calc R
O14 O 0.59710(14) 0.81198(10) 1.14481(13) 0.0439(6) Uani 1 1 d U
O17 O 0.06810(13) 0.60252(11) 1.05774(13) 0.0482(7) Uani 1 1 d .
O15 O 0.59104(17) 0.84021(12) 1.03544(15) 0.0606(8) Uani 1 1 d U
N8 N 0.6285(2) 0.84280(14) 1.0976(2) 0.0498(8) Uani 1 1 d U
O16 O 0.69380(19) 0.87313(15) 1.11567(19) 0.0955(11) 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
O5 Cu1 O12 172.66(9) 3_667 .
O5 Cu1 O4 84.38(8) 3_667 .
O12 Cu1 O4 95.86(8) . .
O5 Cu1 O8 94.74(9) 3_667 1_455
O12 Cu1 O8 90.79(8) . 1_455
O4 Cu1 O8 129.15(10) . 1_455
O5 Cu1 O11 92.90(8) 3_667 .
O12 Cu1 O11 80.89(7) . .
O4 Cu1 O11 124.43(9) . .
O8 Cu1 O11 106.42(8) 1_455 .
O5 Cu1 Cu3 132.85(6) 3_667 .
O12 Cu1 Cu3 41.35(5) . .
O4 Cu1 Cu3 120.89(7) . .
O8 Cu1 Cu3 96.42(6) 1_455 .
O11 Cu1 Cu3 40.06(5) . .
O3 Cu2 O2 164.96(10) . 3_677
O3 Cu2 O12 97.45(9) . .
O2 Cu2 O12 91.54(9) 3_677 .
O3 Cu2 O14 85.94(9) . .
O2 Cu2 O14 85.23(9) 3_677 .
O12 Cu2 O14 176.58(8) . .
O3 Cu2 O13 100.20(9) . .
O2 Cu2 O13 92.87(9) 3_677 .
O12 Cu2 O13 82.63(8) . .
O14 Cu2 O13 96.38(9) . .
O9 Cu3 O1 87.33(9) 4_476 3_677
O9 Cu3 O11 94.59(8) 4_476 .
O1 Cu3 O11 170.47(9) 3_677 .
O9 Cu3 O12 177.38(9) 4_476 .
O1 Cu3 O12 92.97(8) 3_677 .
O11 Cu3 O12 84.69(7) . .
O9 Cu3 O13 102.06(9) 4_476 .
O1 Cu3 O13 97.80(9) 3_677 .
O11 Cu3 O13 90.93(8) . .
O12 Cu3 O13 80.48(8) . .
O9 Cu3 Cu1 138.60(7) 4_476 .
O1 Cu3 Cu1 130.91(6) 3_677 .
O11 Cu3 Cu1 44.97(5) . .
O12 Cu3 Cu1 40.27(5) . .
O13 Cu3 Cu1 89.23(6) . .
O11 Cu4 O17 178.60(9) . .
O11 Cu4 O10 93.48(8) . 4_476
O17 Cu4 O10 85.38(9) . 4_476
O11 Cu4 O6 92.96(8) . 3_667
O17 Cu4 O6 87.52(9) . 3_667
O10 Cu4 O6 144.59(10) 4_476 3_667
O11 Cu4 O7 88.55(9) . 1_455
O17 Cu4 O7 92.53(10) . 1_455
O10 Cu4 O7 105.49(9) 4_476 1_455
O6 Cu4 O7 109.45(9) 3_667 1_455
C2 N2 C1 113.2(2) . .
C1 N1 C3 112.9(3) . .
C3 N3 C2 113.4(2) . .
C2 N5 C11 131.1(2) . .
C2 N5 H5B 114.4 . .
C11 N5 H5B 114.4 . .
C3 N6 C19 127.0(3) . .
C3 N6 H6B 116.5 . .
C19 N6 H6B 116.5 . .
C20 C19 C24 120.1(3) . .
C20 C19 N6 122.6(3) . .
C24 C19 N6 117.1(3) . .
C11 C16 C15 121.2(3) . .
C11 C16 H16A 119.4 . .
C15 C16 H16A 119.4 . .
N2 C2 N3 126.4(3) . .
N2 C2 N5 120.0(3) . .
N3 C2 N5 113.6(3) . .
N3 C3 N1 126.7(3) . .
N3 C3 N6 118.8(3) . .
N1 C3 N6 114.5(3) . .
C11 C12 C13 119.8(3) . .
C11 C12 H12A 120.1 . .
C13 C12 H12A 120.1 . .
C16 C15 C14 119.7(3) . .
C16 C15 C18 120.3(3) . .
C14 C15 C18 119.9(3) . .
C16 C11 C12 119.0(3) . .
C16 C11 N5 117.2(2) . .
C12 C11 N5 123.8(3) . .
N1 C1 N2 127.1(3) . .
N1 C1 N4 119.3(3) . .
N2 C1 N4 113.6(3) . .
C13 C14 C15 119.3(3) . .
C13 C14 H14A 120.3 . .
C15 C14 H14A 120.3 . .
C23 C24 C19 119.0(3) . .
C23 C24 H24A 120.5 . .
C19 C24 H24A 120.5 . .
C1 N4 C4 131.4(3) . .
C1 N4 H4A 114.3 . .
C4 N4 H4A 114.3 . .
C5 C4 C9 118.7(3) . .
C5 C4 N4 125.6(3) . .
C9 C4 N4 115.7(3) . .
C19 C20 C21 120.4(3) . .
C19 C20 H20A 119.8 . .
C21 C20 H20A 119.8 . .
C6 C5 C4 120.0(3) . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 120.0 . .
O6 C18 O5 126.6(3) . .
O6 C18 C15 117.3(3) . .
O5 C18 C15 116.1(2) . .
C18 O5 Cu1 127.76(19) . 3_667
C18 O6 Cu4 133.5(2) . 3_667
C5 C6 C7 121.8(3) . .
C5 C6 H6A 119.1 . .
C7 C6 H6A 119.1 . .
C8 C7 C6 117.6(3) . .
C8 C7 C10 119.9(3) . .
C6 C7 C10 122.4(3) . .
C9 C8 C7 121.2(3) . .
C9 C8 H8A 119.4 . .
C7 C8 H8A 119.4 . .
O2 C10 O1 125.8(3) . .
O2 C10 C7 115.5(3) . .
O1 C10 C7 118.7(3) . .
C8 C9 C4 120.6(3) . .
C8 C9 H9A 119.7 . .
C4 C9 H9A 119.7 . .
C10 O1 Cu3 125.9(2) . 3_677
C10 O2 Cu2 132.7(2) . 3_677
C22 C23 C24 120.1(3) . .
C22 C23 C26 120.4(3) . .
C24 C23 C26 119.4(3) . .
C22 C21 C20 119.7(3) . .
C22 C21 C25 120.6(3) . .
C20 C21 C25 119.5(3) . .
O7 C25 O8 125.0(3) . .
O7 C25 C21 118.1(3) . .
O8 C25 C21 116.8(3) . .
C21 C22 C23 120.5(3) . .
C21 C22 H22A 119.7 . .
C23 C22 H22A 119.7 . .
O10 C26 O9 126.6(3) . .
O10 C26 C23 117.5(3) . .
O9 C26 C23 115.9(3) . .
C25 O8 Cu1 122.1(2) . 1_655
C25 O7 Cu4 124.8(2) . 1_655
C26 O9 Cu3 129.8(2) . 4_675
C26 O10 Cu4 130.8(2) . 4_675
Cu4 O11 Cu3 109.18(9) . .
Cu4 O11 Cu1 106.66(9) . .
Cu3 O11 Cu1 94.97(8) . .
Cu2 O12 Cu1 125.23(9) . .
Cu2 O12 Cu3 102.35(9) . .
Cu1 O12 Cu3 98.38(8) . .
C30 O13 Cu2 132.6(2) . .
C30 O13 Cu3 127.2(2) . .
Cu2 O13 Cu3 82.11(7) . .
C17 O4 Cu1 134.7(2) . .
C17 O3 Cu2 136.2(2) . .
C14 C13 C12 120.6(3) . .
C14 C13 C17 120.6(2) . .
C12 C13 C17 118.8(3) . .
O4 C17 O3 126.4(3) . .
O4 C17 C13 118.1(3) . .
O3 C17 C13 115.5(3) . .
C30 N7 C27 117.3(4) . .
C30 N7 C31 122.4(4) . .
C27 N7 C31 120.3(4) . .
O13 C30 N7 127.1(4) . .
O13 C30 C29 125.0(4) . .
N7 C30 C29 107.9(4) . .
N7 C31 H31A 109.5 . .
N7 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N7 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C28 C29 C30 104.9(4) . .
C28 C29 H29A 110.8 . .
C30 C29 H29A 110.8 . .
C28 C29 H29B 110.8 . .
C30 C29 H29B 110.8 . .
H29A C29 H29B 108.9 . .
C29 C28 C27 106.6(4) . .
C29 C28 H28A 110.4 . .
C27 C28 H28A 110.4 . .
C29 C28 H28B 110.4 . .
C27 C28 H28B 110.4 . .
H28A C28 H28B 108.6 . .
N7 C27 C28 102.7(4) . .
N7 C27 H27A 111.2 . .
C28 C27 H27A 111.2 . .
N7 C27 H27B 111.2 . .
C28 C27 H27B 111.2 . .
H27A C27 H27B 109.1 . .
N8 O14 Cu2 107.2(2) . .
O16 N8 O15 122.8(4) . .
O16 N8 O14 119.2(4) . .
O15 N8 O14 118.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.912(2) 3_667
Cu1 O12 1.9685(19) .
Cu1 O4 1.989(2) .
Cu1 O8 2.020(2) 1_455
Cu1 O11 2.1376(19) .
Cu1 Cu3 3.0130(7) .
Cu2 O3 1.904(2) .
Cu2 O2 1.919(2) 3_677
Cu2 O12 1.960(2) .
Cu2 O14 2.006(2) .
Cu2 O13 2.334(2) .
Cu3 O9 1.9346(19) 4_476
Cu3 O1 1.938(2) 3_677
Cu3 O11 1.9464(19) .
Cu3 O12 2.0120(18) .
Cu3 O13 2.377(2) .
Cu4 O11 1.9249(19) .
Cu4 O17 1.955(2) .
Cu4 O10 1.980(2) 4_476
Cu4 O6 1.981(2) 3_667
Cu4 O7 2.176(2) 1_455
N2 C2 1.331(4) .
N2 C1 1.342(4) .
N1 C1 1.332(4) .
N1 C3 1.339(4) .
N3 C3 1.337(4) .
N3 C2 1.343(3) .
N5 C2 1.354(4) .
N5 C11 1.406(3) .
N5 H5B 0.8600 .
N6 C3 1.360(3) .
N6 C19 1.421(3) .
N6 H6B 0.8600 .
C19 C20 1.375(4) .
C19 C24 1.403(4) .
C16 C11 1.383(4) .
C16 C15 1.388(4) .
C16 H16A 0.9300 .
C12 C11 1.386(4) .
C12 C13 1.403(4) .
C12 H12A 0.9300 .
C15 C14 1.391(4) .
C15 C18 1.508(4) .
C1 N4 1.363(4) .
C14 C13 1.382(4) .
C14 H14A 0.9300 .
C24 C23 1.403(4) .
C24 H24A 0.9300 .
N4 C4 1.402(4) .
N4 H4A 0.8600 .
C4 C5 1.382(4) .
C4 C9 1.386(4) .
C20 C21 1.396(4) .
C20 H20A 0.9300 .
C5 C6 1.375(4) .
C5 H5A 0.9300 .
C18 O6 1.255(3) .
C18 O5 1.262(3) .
O5 Cu1 1.912(2) 3_667
O6 Cu4 1.981(2) 3_667
C6 C7 1.389(4) .
C6 H6A 0.9300 .
C7 C8 1.378(4) .
C7 C10 1.492(4) .
C8 C9 1.377(4) .
C8 H8A 0.9300 .
C10 O2 1.254(3) .
C10 O1 1.258(4) .
C9 H9A 0.9300 .
O1 Cu3 1.938(2) 3_677
O2 Cu2 1.919(2) 3_677
C23 C22 1.381(4) .
C23 C26 1.511(4) .
C21 C22 1.379(4) .
C21 C25 1.506(4) .
C25 O7 1.255(3) .
C25 O8 1.264(3) .
C22 H22A 0.9300 .
C26 O10 1.238(3) .
C26 O9 1.257(3) .
O8 Cu1 2.020(2) 1_655
O7 Cu4 2.176(2) 1_655
O9 Cu3 1.9346(19) 4_675
O10 Cu4 1.980(2) 4_675
O13 C30 1.239(4) .
O4 C17 1.231(3) .
O3 C17 1.248(3) .
C13 C17 1.508(4) .
N7 C30 1.288(4) .
N7 C27 1.422(5) .
N7 C31 1.468(5) .
C30 C29 1.505(5) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C29 C28 1.488(6) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C28 C27 1.518(7) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
O14 N8 1.290(4) .
O15 N8 1.243(4) .
N8 O16 1.228(4) .
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 -0.008 -0.012 -0.001 3475 1045 ' '
