#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:23:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180503 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/72/7217210.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_7217210
loop_
_publ_author_name
'Fang, Zhen-Lan'
'Wu, Xiao-Yuan'
'Yu, Rong-Min'
'Lu, Can-Zhong'
_publ_section_title
;
 A microporous cationic metal--organic framework constructed from
 metallamacrocycle-based nanocages: structures and luminescence properties
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8769
_journal_paper_doi               10.1039/C4CE01185F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C140 H129 Cu13 N50 O6'
_chemical_formula_sum            'C140 H129 Cu13 N50 O6'
_chemical_formula_weight         3436.88
_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
_cell_angle_alpha                114.561(6)
_cell_angle_beta                 92.220(13)
_cell_angle_gamma                95.181(9)
_cell_formula_units_Z            1
_cell_length_a                   13.008(4)
_cell_length_b                   16.887(5)
_cell_length_c                   18.288(7)
_cell_measurement_reflns_used    5923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0047
_cell_volume                     3626(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23141
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7945
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1735
_exptl_crystal_size_max          0.2200
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.455
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         12598
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0778P)²+11.6250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                8553
_reflns_number_total             12598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01185f2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217210.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217210
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 -0.07553(8) -0.25347(7) 0.66057(5) 0.0370(3) Uani 1 1 d .
Cu2 Cu 0.10534(8) -0.10399(7) 0.67014(5) 0.0381(3) Uani 1 1 d .
Cu3 Cu 0.0000 0.0000 1.0000 0.0427(4) Uani 1 2 d S
Cu4 Cu 0.17162(8) -0.04254(7) 0.50835(6) 0.0419(3) Uani 1 1 d .
Cu5 Cu -0.17175(8) -0.44160(7) 0.48310(6) 0.0429(3) Uani 1 1 d .
Cu6 Cu 0.50240(8) -0.22498(7) 0.54846(7) 0.0449(3) Uani 1 1 d .
Cu7 Cu 0.01049(8) -0.24795(7) 0.51490(6) 0.0426(3) Uani 1 1 d .
N1 N -0.5212(17) -0.4982(10) 0.1804(10) 0.222(11) Uani 1 1 d .
H1A H -0.4875 -0.5061 0.1376 0.267 Uiso 1 1 calc R
H1B H -0.5881 -0.5152 0.1749 0.267 Uiso 1 1 calc R
N2 N -0.2337(5) -0.3378(4) 0.5228(4) 0.0378(16) Uani 1 1 d .
N3 N -0.2094(5) -0.2691(4) 0.5991(4) 0.0334(15) Uani 1 1 d .
N4 N -0.3657(5) -0.2586(4) 0.5525(4) 0.0402(16) Uani 1 1 d .
N5 N -0.3236(8) 0.0780(6) 0.9014(5) 0.082(3) Uani 1 1 d .
H5B H -0.3813 0.0851 0.9259 0.099 Uiso 1 1 calc R
H5C H -0.2696 0.1181 0.9217 0.099 Uiso 1 1 calc R
N6 N -0.2832(14) -0.3064(10) 0.1681(8) 0.179(8) Uani 1 1 d .
H6B H -0.2530 -0.3475 0.1310 0.215 Uiso 1 1 calc R
H6C H -0.3435 -0.2932 0.1559 0.215 Uiso 1 1 calc R
N7 N -0.0288(5) -0.1421(5) 0.5241(4) 0.0398(17) Uani 1 1 d .
N8 N -0.0009(5) -0.0733(5) 0.5999(4) 0.0381(16) Uani 1 1 d .
N9 N -0.1117(5) -0.0295(5) 0.5329(4) 0.0379(16) Uani 1 1 d .
N10 N -0.0575(11) 0.2949(8) 0.8950(6) 0.122(5) Uani 1 1 d .
H10B H -0.0066 0.3096 0.9330 0.147 Uiso 1 1 calc R
H10C H -0.1089 0.3272 0.9025 0.147 Uiso 1 1 calc R
N11 N 0.0793(15) -0.4366(12) 0.9076(7) 0.191(9) Uani 1 1 d .
H11B H 0.0982 -0.4836 0.9112 0.229 Uiso 1 1 calc R
H11C H 0.0599 -0.3938 0.9502 0.229 Uiso 1 1 calc R
N12 N 0.0516(5) -0.3422(4) 0.5310(4) 0.0391(16) Uani 1 1 d .
N13 N 0.1231(5) -0.4494(4) 0.5466(4) 0.0381(16) Uani 1 1 d .
N14 N 0.0299(5) -0.3379(5) 0.6062(4) 0.0431(18) Uani 1 1 d .
N15 N 0.2288(12) -0.4982(9) 0.1824(7) 0.145(6) Uani 1 1 d .
H15A H 0.2294 -0.4593 0.1620 0.174 Uiso 1 1 calc R
H15B H 0.2462 -0.5508 0.1535 0.174 Uiso 1 1 calc R
N16 N 0.3931(9) -0.3223(8) 0.8364(7) 0.105(4) Uani 1 1 d .
H16B H 0.3896 -0.2909 0.8883 0.126 Uiso 1 1 calc R
H16C H 0.4129 -0.3751 0.8192 0.126 Uiso 1 1 calc R
N17 N 0.3713(5) -0.1879(5) 0.5542(4) 0.0411(17) Uani 1 1 d .
N18 N 0.2284(5) -0.1321(5) 0.6097(4) 0.0372(16) Uani 1 1 d .
N19 N 0.2480(5) -0.1094(5) 0.5458(4) 0.0372(16) Uani 1 1 d .
N20 N 0.4667(10) -0.1343(12) 0.2287(8) 0.161(7) Uani 1 1 d .
H20B H 0.4798 -0.1827 0.1885 0.193 Uiso 1 1 calc R
H20C H 0.4727 -0.0844 0.2238 0.193 Uiso 1 1 calc R
N21 N -0.3476(8) -0.3304(7) 0.9433(6) 0.089(3) Uani 1 1 d .
H21A H -0.3331 -0.3387 0.9868 0.107 Uiso 1 1 calc R
H21B H -0.4078 -0.3524 0.9151 0.107 Uiso 1 1 calc R
N22 N -0.0233(5) -0.1604(4) 0.7676(4) 0.0351(15) Uani 1 1 d .
N23 N 0.0626(5) -0.1046(4) 0.7704(4) 0.0346(15) Uani 1 1 d .
N24 N 0.0249(5) -0.0764(4) 0.8962(4) 0.0372(16) Uani 1 1 d .
N25 N 0.4737(6) 0.1559(6) 0.9818(5) 0.071(3) Uani 1 1 d .
H25B H 0.5053 0.1574 1.0259 0.085 Uiso 1 1 calc R
H25C H 0.5025 0.1861 0.9572 0.085 Uiso 1 1 calc R
C1 C -0.470(2) -0.4596(11) 0.2555(12) 0.156(11) Uani 1 1 d .
C2 C -0.3745(19) -0.4324(10) 0.2719(9) 0.138(8) Uani 1 1 d .
H2A H -0.3340 -0.4383 0.2282 0.165 Uiso 1 1 calc R
C3 C -0.3225(12) -0.3928(9) 0.3519(7) 0.097(5) Uani 1 1 d .
H3A H -0.2499 -0.3758 0.3594 0.116 Uiso 1 1 calc R
C4 C -0.3760(8) -0.3804(7) 0.4147(7) 0.062(3) Uani 1 1 d .
C5 C -0.4820(11) -0.4109(10) 0.4002(10) 0.125(7) Uani 1 1 d .
H5A H -0.5227 -0.4041 0.4440 0.150 Uiso 1 1 calc R
C6 C -0.5261(15) -0.4502(12) 0.3233(14) 0.165(11) Uani 1 1 d .
H6A H -0.5975 -0.4722 0.3143 0.198 Uiso 1 1 calc R
C7 C -0.3263(7) -0.3288(6) 0.4962(5) 0.046(2) Uani 1 1 d .
C8 C -0.2895(7) -0.2238(5) 0.6144(5) 0.041(2) Uani 1 1 d .
C9 C -0.2983(6) -0.1451(5) 0.6872(5) 0.0367(18) Uani 1 1 d .
C10 C -0.2179(7) -0.0799(6) 0.7214(5) 0.048(2) Uani 1 1 d .
H10A H -0.1550 -0.0857 0.6958 0.058 Uiso 1 1 calc R
C11 C -0.2241(8) -0.0053(6) 0.7921(6) 0.057(2) Uani 1 1 d .
H11A H -0.1666 0.0388 0.8141 0.068 Uiso 1 1 calc R
C12 C -0.3180(9) 0.0040(7) 0.8310(6) 0.058(3) Uani 1 1 d .
C13 C -0.3992(8) -0.0616(7) 0.7956(6) 0.059(3) Uani 1 1 d .
H13A H -0.4628 -0.0557 0.8201 0.071 Uiso 1 1 calc R
C14 C -0.3916(7) -0.1356(6) 0.7258(5) 0.047(2) Uani 1 1 d .
H14A H -0.4488 -0.1799 0.7037 0.056 Uiso 1 1 calc R
C15 C -0.2356(16) -0.2624(11) 0.2459(9) 0.110(6) Uani 1 1 d .
C16 C -0.1430(14) -0.2795(8) 0.2685(7) 0.095(5) Uani 1 1 d .
H16A H -0.1081 -0.3234 0.2301 0.114 Uiso 1 1 calc R
C17 C -0.0987(9) -0.2343(6) 0.3463(6) 0.059(3) Uani 1 1 d .
H17A H -0.0342 -0.2485 0.3608 0.071 Uiso 1 1 calc R
C18 C -0.1458(7) -0.1685(6) 0.4041(6) 0.048(2) Uani 1 1 d .
C19 C -0.2430(9) -0.1518(7) 0.3799(8) 0.075(3) Uani 1 1 d .
H19A H -0.2786 -0.1080 0.4178 0.090 Uiso 1 1 calc R
C20 C -0.2863(11) -0.1980(11) 0.3024(10) 0.106(5) Uani 1 1 d .
H20A H -0.3517 -0.1860 0.2871 0.127 Uiso 1 1 calc R
C21 C -0.0955(6) -0.1147(5) 0.4846(5) 0.041(2) Uani 1 1 d .
C22 C -0.0532(6) -0.0088(6) 0.6019(5) 0.0378(19) Uani 1 1 d .
C23 C -0.0536(7) 0.0715(5) 0.6758(5) 0.043(2) Uani 1 1 d .
C24 C 0.0241(8) 0.0973(7) 0.7390(6) 0.065(3) Uani 1 1 d .
H24A H 0.0802 0.0631 0.7319 0.078 Uiso 1 1 calc R
C25 C 0.0231(10) 0.1683(7) 0.8095(6) 0.075(3) Uani 1 1 d .
H25A H 0.0778 0.1829 0.8505 0.090 Uiso 1 1 calc R
C26 C -0.0567(11) 0.2200(8) 0.8225(6) 0.079(4) Uani 1 1 d .
C27 C -0.1379(9) 0.1958(7) 0.7613(6) 0.072(3) Uani 1 1 d .
H27A H -0.1946 0.2294 0.7698 0.086 Uiso 1 1 calc R
C28 C -0.1355(8) 0.1227(7) 0.6883(5) 0.055(2) Uani 1 1 d .
H28A H -0.1897 0.1077 0.6469 0.066 Uiso 1 1 calc R
C29 C -0.2755(8) -0.2827(6) 0.9191(6) 0.057(3) Uani 1 1 d .
C30 C -0.1813(9) -0.2479(7) 0.9623(6) 0.060(3) Uani 1 1 d .
H30A H -0.1665 -0.2564 1.0096 0.072 Uiso 1 1 calc R
C31 C -0.1067(8) -0.2007(6) 0.9391(5) 0.055(2) Uani 1 1 d .
H31A H -0.0428 -0.1762 0.9710 0.065 Uiso 1 1 calc R
C32 C -0.1264(7) -0.1893(6) 0.8680(5) 0.041(2) Uani 1 1 d .
C33 C -0.2204(7) -0.2237(6) 0.8254(5) 0.051(2) Uani 1 1 d .
H33A H -0.2350 -0.2165 0.7774 0.061 Uiso 1 1 calc R
C34 C -0.2957(8) -0.2692(7) 0.8503(7) 0.066(3) Uani 1 1 d .
H34A H -0.3611 -0.2910 0.8200 0.079 Uiso 1 1 calc R
C35 C -0.0445(6) -0.1413(5) 0.8443(4) 0.0345(18) Uani 1 1 d .
C36 C 0.0927(6) -0.0566(5) 0.8491(4) 0.0374(19) Uani 1 1 d .
C37 C 0.1896(7) 0.0037(5) 0.8840(4) 0.0380(19) Uani 1 1 d .
C38 C 0.2375(7) 0.0077(6) 0.9543(5) 0.050(2) Uani 1 1 d .
H38A H 0.2052 -0.0249 0.9804 0.060 Uiso 1 1 calc R
C39 C 0.3304(7) 0.0576(7) 0.9872(5) 0.054(2) Uani 1 1 d .
H39A H 0.3619 0.0589 1.0355 0.065 Uiso 1 1 calc R
C40 C 0.3780(7) 0.1055(6) 0.9510(6) 0.053(2) Uani 1 1 d .
C41 C 0.3315(8) 0.1010(7) 0.8788(6) 0.060(3) Uani 1 1 d .
H41A H 0.3648 0.1327 0.8522 0.072 Uiso 1 1 calc R
C42 C 0.2388(7) 0.0513(6) 0.8465(5) 0.046(2) Uani 1 1 d .
H42A H 0.2075 0.0493 0.7979 0.056 Uiso 1 1 calc R
C43 C 0.0802(15) -0.4300(11) 0.8360(8) 0.120(7) Uani 1 1 d D
C44 C 0.0821(18) -0.3487(13) 0.8342(11) 0.170(8) Uani 1 1 d DU
H44A H 0.0857 -0.2975 0.8834 0.204 Uiso 1 1 calc R
C45 C 0.0788(16) -0.3408(12) 0.7587(9) 0.144(7) Uani 1 1 d U
H45A H 0.0773 -0.2850 0.7580 0.173 Uiso 1 1 calc R
C46 C 0.0778(8) -0.4134(6) 0.6890(5) 0.052(2) Uani 1 1 d .
C47 C 0.1008(16) -0.4814(9) 0.6989(8) 0.131(7) Uani 1 1 d .
H47A H 0.1151 -0.5311 0.6527 0.158 Uiso 1 1 calc R
C48 C 0.1059(16) -0.4860(11) 0.7728(9) 0.141(8) Uani 1 1 d .
H48A H 0.1312 -0.5361 0.7750 0.169 Uiso 1 1 calc R
C49 C 0.0752(6) -0.4013(6) 0.6144(5) 0.043(2) Uani 1 1 d .
C50 C 0.1073(6) -0.4082(5) 0.4976(5) 0.0351(18) Uani 1 1 d .
C51 C 0.1464(7) -0.4293(6) 0.4196(5) 0.047(2) Uani 1 1 d .
C52 C 0.1732(17) -0.5109(11) 0.3718(9) 0.163(10) Uani 1 1 d .
H52A H 0.1769 -0.5525 0.3940 0.195 Uiso 1 1 calc R
C53 C 0.195(2) -0.5343(12) 0.2928(10) 0.188(12) Uani 1 1 d .
H53A H 0.2057 -0.5933 0.2608 0.226 Uiso 1 1 calc R
C54 C 0.2009(12) -0.4769(9) 0.2592(7) 0.090(4) Uani 1 1 d .
C55 C 0.1747(11) -0.3985(9) 0.3032(7) 0.089(4) Uani 1 1 d .
H55A H 0.1731 -0.3570 0.2807 0.107 Uiso 1 1 calc R
C56 C 0.1493(12) -0.3754(8) 0.3825(7) 0.095(5) Uani 1 1 d .
H56A H 0.1330 -0.3174 0.4122 0.114 Uiso 1 1 calc R
C57 C 0.3667(9) -0.2878(8) 0.7801(7) 0.068(3) Uani 1 1 d .
C58 C 0.3355(9) -0.2043(8) 0.8076(6) 0.070(3) Uani 1 1 d .
H58A H 0.3284 -0.1710 0.8633 0.084 Uiso 1 1 calc R
C59 C 0.3146(8) -0.1706(8) 0.7514(6) 0.066(3) Uani 1 1 d .
H59A H 0.2947 -0.1132 0.7702 0.079 Uiso 1 1 calc R
C60 C 0.3217(7) -0.2169(6) 0.6699(5) 0.046(2) Uani 1 1 d .
C61 C 0.3520(8) -0.3021(7) 0.6429(6) 0.061(3) Uani 1 1 d .
H61A H 0.3563 -0.3361 0.5869 0.073 Uiso 1 1 calc R
C62 C 0.3755(8) -0.3367(7) 0.6979(6) 0.064(3) Uani 1 1 d .
H62A H 0.3974 -0.3934 0.6795 0.076 Uiso 1 1 calc R
C63 C 0.3050(6) -0.1795(6) 0.6127(5) 0.0390(19) Uani 1 1 d .
C64 C 0.3321(7) -0.1432(6) 0.5148(5) 0.042(2) Uani 1 1 d .
C65 C 0.3721(6) -0.1388(6) 0.4433(5) 0.045(2) Uani 1 1 d .
C66 C 0.3947(9) -0.2145(8) 0.3804(6) 0.073(3) Uani 1 1 d .
H66A H 0.3885 -0.2686 0.3852 0.087 Uiso 1 1 calc R
C67 C 0.4266(10) -0.2107(10) 0.3099(7) 0.089(4) Uani 1 1 d .
H67A H 0.4419 -0.2631 0.2672 0.107 Uiso 1 1 calc R
C68 C 0.4367(10) -0.1364(12) 0.2997(8) 0.098(5) Uani 1 1 d .
C69 C 0.4195(8) -0.0607(12) 0.3631(9) 0.097(5) Uani 1 1 d .
H69A H 0.4297 -0.0068 0.3582 0.117 Uiso 1 1 calc R
C70 C 0.3878(7) -0.0612(8) 0.4340(7) 0.061(3) Uani 1 1 d .
H70A H 0.3765 -0.0076 0.4771 0.073 Uiso 1 1 calc R
O1 O -0.5153(6) -0.3205(5) 0.0867(4) 0.073(2) Uani 1 1 d .
O4A O -0.1481(17) -0.4455(14) 0.0106(11) 0.070(6) Uani 0.50 1 d P
O2 O 0.2503(15) -0.3892(11) 0.0919(10) 0.094(5) Uani 0.50 1 d P
O3 O 0.288(2) -0.2788(15) 0.9931(12) 0.160(11) Uani 0.50 1 d P
O4B O -0.1970(18) -0.4257(11) 0.0341(10) 0.071(6) Uani 0.50 1 d P
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
N3 Cu1 N22 128.5(2) . .
N3 Cu1 N14 117.6(3) . .
N22 Cu1 N14 113.8(3) . .
N3 Cu1 Cu7 83.28(19) . .
N22 Cu1 Cu7 118.8(2) . .
N14 Cu1 Cu7 62.2(2) . .
N23 Cu2 N18 135.5(3) . .
N23 Cu2 N8 117.9(3) . .
N18 Cu2 N8 106.5(3) . .
N23 Cu2 Cu7 118.3(2) . .
N18 Cu2 Cu7 79.6(2) . .
N8 Cu2 Cu7 61.89(19) . .
N24 Cu3 N24 180.000(2) . 2_557
N19 Cu4 N9 172.5(3) . 2_556
N13 Cu5 N2 171.1(3) 2_546 .
N17 Cu6 N4 175.0(3) . 1_655
N7 Cu7 N12 166.9(3) . .
N7 Cu7 Cu1 99.3(2) . .
N12 Cu7 Cu1 69.6(2) . .
N7 Cu7 Cu2 70.1(2) . .
N12 Cu7 Cu2 98.3(2) . .
Cu1 Cu7 Cu2 65.84(4) . .
C1 N1 H1A 120.0 . .
C1 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C7 N2 N3 107.0(6) . .
C7 N2 Cu5 124.8(6) . .
N3 N2 Cu5 125.0(5) . .
C8 N3 N2 106.1(6) . .
C8 N3 Cu1 132.5(6) . .
N2 N3 Cu1 121.4(4) . .
C7 N4 C8 103.9(6) . .
C7 N4 Cu6 127.5(6) . 1_455
C8 N4 Cu6 128.4(5) . 1_455
C12 N5 H5B 120.0 . .
C12 N5 H5C 120.0 . .
H5B N5 H5C 120.0 . .
C15 N6 H6B 120.0 . .
C15 N6 H6C 120.0 . .
H6B N6 H6C 120.0 . .
C21 N7 N8 107.6(6) . .
C21 N7 Cu7 137.0(6) . .
N8 N7 Cu7 113.7(5) . .
C22 N8 N7 105.6(6) . .
C22 N8 Cu2 141.5(6) . .
N7 N8 Cu2 112.9(4) . .
C22 N9 C21 104.5(6) . .
C22 N9 Cu4 130.7(6) . 2_556
C21 N9 Cu4 122.5(5) . 2_556
C26 N10 H10B 120.0 . .
C26 N10 H10C 120.0 . .
H10B N10 H10C 120.0 . .
C43 N11 H11B 120.0 . .
C43 N11 H11C 120.0 . .
H11B N11 H11C 120.0 . .
C50 N12 N14 107.4(6) . .
C50 N12 Cu7 139.8(6) . .
N14 N12 Cu7 112.2(5) . .
C50 N13 C49 103.2(6) . .
C50 N13 Cu5 126.3(5) . 2_546
C49 N13 Cu5 129.1(6) . 2_546
C49 N14 N12 106.1(6) . .
C49 N14 Cu1 139.2(6) . .
N12 N14 Cu1 113.8(4) . .
C54 N15 H15A 120.0 . .
C54 N15 H15B 120.0 . .
H15A N15 H15B 120.0 . .
C57 N16 H16B 120.0 . .
C57 N16 H16C 120.0 . .
H16B N16 H16C 120.0 . .
C64 N17 C63 104.2(6) . .
C64 N17 Cu6 126.9(6) . .
C63 N17 Cu6 127.0(5) . .
C63 N18 N19 105.0(6) . .
C63 N18 Cu2 131.7(5) . .
N19 N18 Cu2 123.2(4) . .
C64 N19 N18 107.9(6) . .
C64 N19 Cu4 124.3(5) . .
N18 N19 Cu4 127.8(5) . .
C68 N20 H20B 120.0 . .
C68 N20 H20C 120.0 . .
H20B N20 H20C 120.0 . .
C29 N21 H21A 120.0 . .
C29 N21 H21B 120.0 . .
H21A N21 H21B 120.0 . .
C35 N22 N23 107.5(6) . .
C35 N22 Cu1 135.2(6) . .
N23 N22 Cu1 117.0(4) . .
C36 N23 N22 106.2(6) . .
C36 N23 Cu2 134.9(6) . .
N22 N23 Cu2 118.7(5) . .
C35 N24 C36 105.3(6) . .
C35 N24 Cu3 124.7(5) . .
C36 N24 Cu3 124.9(6) . .
C40 N25 H25B 120.0 . .
C40 N25 H25C 120.0 . .
H25B N25 H25C 120.0 . .
C2 C1 N1 127(3) . .
C2 C1 C6 115.0(15) . .
N1 C1 C6 118(3) . .
C1 C2 C3 125(2) . .
C1 C2 H2A 117.5 . .
C3 C2 H2A 117.5 . .
C4 C3 C2 119.8(15) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C3 C4 C5 117.8(12) . .
C3 C4 C7 119.6(10) . .
C5 C4 C7 122.3(12) . .
C6 C5 C4 119.7(19) . .
C6 C5 H5A 120.1 . .
C4 C5 H5A 120.1 . .
C5 C6 C1 123(2) . .
C5 C6 H6A 118.7 . .
C1 C6 H6A 118.7 . .
N2 C7 N4 110.9(7) . .
N2 C7 C4 125.2(8) . .
N4 C7 C4 123.6(7) . .
N3 C8 N4 112.0(7) . .
N3 C8 C9 125.7(8) . .
N4 C8 C9 122.4(7) . .
C10 C9 C14 118.1(7) . .
C10 C9 C8 122.1(7) . .
C14 C9 C8 119.8(8) . .
C9 C10 C11 122.8(9) . .
C9 C10 H10A 118.6 . .
C11 C10 H10A 118.6 . .
C10 C11 C12 119.1(10) . .
C10 C11 H11A 120.5 . .
C12 C11 H11A 120.5 . .
C13 C12 N5 123.4(10) . .
C13 C12 C11 117.8(9) . .
N5 C12 C11 118.9(11) . .
C12 C13 C14 122.5(9) . .
C12 C13 H13A 118.7 . .
C14 C13 H13A 118.7 . .
C13 C14 C9 119.8(9) . .
C13 C14 H14A 120.1 . .
C9 C14 H14A 120.1 . .
C16 C15 N6 122.9(19) . .
C16 C15 C20 119.2(12) . .
N6 C15 C20 117.9(18) . .
C15 C16 C17 121.0(14) . .
C15 C16 H16A 119.5 . .
C17 C16 H16A 119.5 . .
C16 C17 C18 121.6(11) . .
C16 C17 H17A 119.2 . .
C18 C17 H17A 119.2 . .
C17 C18 C19 116.8(9) . .
C17 C18 C21 122.1(8) . .
C19 C18 C21 120.9(9) . .
C20 C19 C18 120.7(12) . .
C20 C19 H19A 119.6 . .
C18 C19 H19A 119.6 . .
C19 C20 C15 120.6(12) . .
C19 C20 H20A 119.7 . .
C15 C20 H20A 119.7 . .
N7 C21 N9 109.5(7) . .
N7 C21 C18 124.7(8) . .
N9 C21 C18 125.7(7) . .
N8 C22 N9 112.8(7) . .
N8 C22 C23 121.7(7) . .
N9 C22 C23 125.2(7) . .
C28 C23 C24 117.1(8) . .
C28 C23 C22 121.2(8) . .
C24 C23 C22 121.6(8) . .
C25 C24 C23 123.1(9) . .
C25 C24 H24A 118.4 . .
C23 C24 H24A 118.4 . .
C24 C25 C26 120.5(10) . .
C24 C25 H25A 119.7 . .
C26 C25 H25A 119.7 . .
C25 C26 N10 121.0(11) . .
C25 C26 C27 118.5(9) . .
N10 C26 C27 120.5(11) . .
C28 C27 C26 120.4(9) . .
C28 C27 H27A 119.8 . .
C26 C27 H27A 119.8 . .
C27 C28 C23 120.3(9) . .
C27 C28 H28A 119.8 . .
C23 C28 H28A 119.8 . .
C30 C29 N21 120.8(10) . .
C30 C29 C34 117.9(10) . .
N21 C29 C34 121.3(11) . .
C29 C30 C31 122.2(9) . .
C29 C30 H30A 118.9 . .
C31 C30 H30A 118.9 . .
C30 C31 C32 119.6(9) . .
C30 C31 H31A 120.2 . .
C32 C31 H31A 120.2 . .
C33 C32 C31 117.9(9) . .
C33 C32 C35 124.2(8) . .
C31 C32 C35 117.9(8) . .
C32 C33 C34 122.0(9) . .
C32 C33 H33A 119.0 . .
C34 C33 H33A 119.0 . .
C29 C34 C33 120.2(10) . .
C29 C34 H34A 119.9 . .
C33 C34 H34A 119.9 . .
N24 C35 N22 110.5(7) . .
N24 C35 C32 124.6(7) . .
N22 C35 C32 124.7(7) . .
N23 C36 N24 110.5(7) . .
N23 C36 C37 127.2(7) . .
N24 C36 C37 122.1(7) . .
C38 C37 C42 118.1(8) . .
C38 C37 C36 118.3(8) . .
C42 C37 C36 123.4(7) . .
C39 C38 C37 121.6(9) . .
C39 C38 H38A 119.2 . .
C37 C38 H38A 119.2 . .
C40 C39 C38 120.3(9) . .
C40 C39 H39A 119.9 . .
C38 C39 H39A 119.9 . .
C39 C40 N25 122.0(9) . .
C39 C40 C41 119.0(9) . .
N25 C40 C41 118.9(10) . .
C42 C41 C40 120.4(9) . .
C42 C41 H41A 119.8 . .
C40 C41 H41A 119.8 . .
C41 C42 C37 120.7(8) . .
C41 C42 H42A 119.7 . .
C37 C42 H42A 119.7 . .
C48 C43 N11 125.2(14) . .
C48 C43 C44 112.1(14) . .
N11 C43 C44 120.1(16) . .
C43 C44 C45 120.9(16) . .
C43 C44 H44A 119.6 . .
C45 C44 H44A 119.6 . .
C46 C45 C44 119.5(15) . .
C46 C45 H45A 120.2 . .
C44 C45 H45A 120.2 . .
C47 C46 C45 113.7(11) . .
C47 C46 C49 127.5(9) . .
C45 C46 C49 117.1(10) . .
C46 C47 C48 123.8(12) . .
C46 C47 H47A 118.1 . .
C48 C47 H47A 118.1 . .
C43 C48 C47 125.0(13) . .
C43 C48 H48A 117.5 . .
C47 C48 H48A 117.5 . .
N14 C49 N13 111.7(7) . .
N14 C49 C46 122.7(7) . .
N13 C49 C46 125.4(7) . .
N12 C50 N13 111.5(7) . .
N12 C50 C51 122.0(7) . .
N13 C50 C51 126.5(7) . .
C56 C51 C52 112.9(10) . .
C56 C51 C50 123.7(8) . .
C52 C51 C50 122.9(10) . .
C51 C52 C53 122.2(13) . .
C51 C52 H52A 118.9 . .
C53 C52 H52A 118.9 . .
C54 C53 C52 122.6(14) . .
C54 C53 H53A 118.7 . .
C52 C53 H53A 118.7 . .
C55 C54 C53 116.3(11) . .
C55 C54 N15 120.7(12) . .
C53 C54 N15 122.9(12) . .
C54 C55 C56 121.1(11) . .
C54 C55 H55A 119.5 . .
C56 C55 H55A 119.5 . .
C51 C56 C55 124.6(10) . .
C51 C56 H56A 117.7 . .
C55 C56 H56A 117.7 . .
C58 C57 C62 120.3(9) . .
C58 C57 N16 119.8(11) . .
C62 C57 N16 119.9(11) . .
C57 C58 C59 118.5(10) . .
C57 C58 H58A 120.8 . .
C59 C58 H58A 120.8 . .
C60 C59 C58 123.0(10) . .
C60 C59 H59A 118.5 . .
C58 C59 H59A 118.5 . .
C59 C60 C61 117.8(8) . .
C59 C60 C63 122.5(8) . .
C61 C60 C63 119.7(8) . .
C62 C61 C60 120.4(10) . .
C62 C61 H61A 119.8 . .
C60 C61 H61A 119.8 . .
C61 C62 C57 120.0(9) . .
C61 C62 H62A 120.0 . .
C57 C62 H62A 120.0 . .
N18 C63 N17 111.6(7) . .
N18 C63 C60 126.9(7) . .
N17 C63 C60 121.5(7) . .
N19 C64 N17 111.4(7) . .
N19 C64 C65 123.7(7) . .
N17 C64 C65 124.8(7) . .
C66 C65 C70 117.4(9) . .
C66 C65 C64 119.8(9) . .
C70 C65 C64 122.9(9) . .
C65 C66 C67 119.4(11) . .
C65 C66 H66A 120.3 . .
C67 C66 H66A 120.3 . .
C68 C67 C66 122.9(13) . .
C68 C67 H67A 118.5 . .
C66 C67 H67A 118.5 . .
C67 C68 C69 117.9(11) . .
C67 C68 N20 122.1(15) . .
C69 C68 N20 120.0(15) . .
C68 C69 C70 121.3(13) . .
C68 C69 H69A 119.4 . .
C70 C69 H69A 119.4 . .
C69 C70 C65 121.0(12) . .
C69 C70 H70A 119.5 . .
C65 C70 H70A 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.971(6) .
Cu1 N22 1.978(6) .
Cu1 N14 2.045(6) .
Cu1 Cu7 2.9624(17) .
Cu2 N23 1.941(6) .
Cu2 N18 1.962(6) .
Cu2 N8 2.092(6) .
Cu2 Cu7 2.9902(17) .
Cu3 N24 1.860(6) .
Cu3 N24 1.860(6) 2_557
Cu4 N19 1.877(6) .
Cu4 N9 1.882(6) 2_556
Cu5 N13 1.868(6) 2_546
Cu5 N2 1.868(6) .
Cu6 N17 1.862(6) .
Cu6 N4 1.864(6) 1_655
Cu7 N7 1.846(6) .
Cu7 N12 1.854(6) .
N1 C1 1.365(18) .
N1 H1A 0.8800 .
N1 H1B 0.8800 .
N2 C7 1.327(10) .
N2 N3 1.395(9) .
N3 C8 1.318(9) .
N4 C7 1.364(10) .
N4 C8 1.365(10) .
N4 Cu6 1.864(6) 1_455
N5 C12 1.383(12) .
N5 H5B 0.8800 .
N5 H5C 0.8800 .
N6 C15 1.389(16) .
N6 H6B 0.8800 .
N6 H6C 0.8800 .
N7 C21 1.339(10) .
N7 N8 1.395(9) .
N8 C22 1.323(9) .
N9 C22 1.345(10) .
N9 C21 1.381(10) .
N9 Cu4 1.882(6) 2_556
N10 C26 1.403(14) .
N10 H10B 0.8800 .
N10 H10C 0.8800 .
N11 C43 1.359(15) .
N11 H11B 0.8800 .
N11 H11C 0.8800 .
N12 C50 1.325(9) .
N12 N14 1.387(9) .
N13 C50 1.364(10) .
N13 C49 1.378(10) .
N13 Cu5 1.868(6) 2_546
N14 C49 1.326(10) .
N15 C54 1.369(14) .
N15 H15A 0.8800 .
N15 H15B 0.8800 .
N16 C57 1.421(12) .
N16 H16B 0.8800 .
N16 H16C 0.8800 .
N17 C64 1.357(9) .
N17 C63 1.368(10) .
N18 C63 1.346(9) .
N18 N19 1.397(8) .
N19 C64 1.319(10) .
N20 C68 1.384(13) .
N20 H20B 0.8800 .
N20 H20C 0.8800 .
N21 C29 1.384(12) .
N21 H21A 0.8800 .
N21 H21B 0.8800 .
N22 C35 1.347(9) .
N22 N23 1.380(9) .
N23 C36 1.345(9) .
N24 C35 1.344(10) .
N24 C36 1.371(10) .
N25 C40 1.395(12) .
N25 H25B 0.8800 .
N25 H25C 0.8800 .
C1 C2 1.26(3) .
C1 C6 1.43(3) .
C2 C3 1.441(19) .
C2 H2A 0.9500 .
C3 C4 1.317(16) .
C3 H3A 0.9500 .
C4 C5 1.403(17) .
C4 C7 1.464(13) .
C5 C6 1.36(2) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C8 C9 1.457(11) .
C9 C10 1.366(12) .
C9 C14 1.415(11) .
C10 C11 1.392(12) .
C10 H10A 0.9500 .
C11 C12 1.426(14) .
C11 H11A 0.9500 .
C12 C13 1.380(15) .
C13 C14 1.380(12) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C16 1.35(2) .
C15 C20 1.39(2) .
C16 C17 1.376(14) .
C16 H16A 0.9500 .
C17 C18 1.388(13) .
C17 H17A 0.9500 .
C18 C19 1.413(13) .
C18 C21 1.459(12) .
C19 C20 1.369(18) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C22 C23 1.464(11) .
C23 C28 1.399(12) .
C23 C24 1.400(13) .
C24 C25 1.349(14) .
C24 H24A 0.9500 .
C25 C26 1.381(15) .
C25 H25A 0.9500 .
C26 C27 1.409(15) .
C27 C28 1.395(13) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C30 1.371(14) .
C29 C34 1.389(14) .
C30 C31 1.389(13) .
C30 H30A 0.9500 .
C31 C32 1.409(12) .
C31 H31A 0.9500 .
C32 C33 1.364(12) .
C32 C35 1.467(12) .
C33 C34 1.395(14) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C36 C37 1.482(12) .
C37 C38 1.380(11) .
C37 C42 1.387(12) .
C38 C39 1.367(13) .
C38 H38A 0.9500 .
C39 C40 1.366(14) .
C39 H39A 0.9500 .
C40 C41 1.400(14) .
C41 C42 1.363(13) .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
C43 C48 1.232(17) .
C43 C44 1.385(16) .
C44 C45 1.44(2) .
C44 H44A 0.9500 .
C45 C46 1.350(17) .
C45 H45A 0.9500 .
C46 C47 1.294(14) .
C46 C49 1.459(12) .
C47 C48 1.386(17) .
C47 H47A 0.9500 .
C48 H48A 0.9500 .
C50 C51 1.445(11) .
C51 C56 1.342(13) .
C51 C52 1.376(15) .
C52 C53 1.377(18) .
C52 H52A 0.9500 .
C53 C54 1.346(19) .
C53 H53A 0.9500 .
C54 C55 1.317(16) .
C55 C56 1.398(14) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
C57 C58 1.392(15) .
C57 C62 1.398(14) .
C58 C59 1.394(12) .
C58 H58A 0.9500 .
C59 C60 1.377(13) .
C59 H59A 0.9500 .
C60 C61 1.414(13) .
C60 C63 1.448(11) .
C61 C62 1.394(13) .
C61 H61A 0.9500 .
C62 H62A 0.9500 .
C64 C65 1.453(11) .
C65 C66 1.383(13) .
C65 C70 1.390(13) .
C66 C67 1.395(14) .
C66 H66A 0.9500 .
C67 C68 1.338(19) .
C67 H67A 0.9500 .
C68 C69 1.37(2) .
C69 C70 1.378(14) .
C69 H69A 0.9500 .
C70 H70A 0.9500 .
O4A O4B 0.80(2) .
