#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:32:44 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/65/7226540.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_7226540
loop_
_publ_author_name
'Grzywa, Maciej'
'Denysenko, Dmytro'
'Schaller, Andreas'
'Kalytta-Mewes, Andreas'
'Volkmer, Dirk'
_publ_section_title
;
 Flexible chiral pyrazolate-based metal--organic framework containing
 saddle-type CuI4(pyrazolate)4units
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7883
_journal_paper_doi               10.1039/C6CE01594H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C30 H20 Cu2 N4'
_chemical_formula_sum            'C30 H20 Cu2 N4'
_chemical_formula_weight         563.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-07 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   18.0922(15)
_cell_length_b                   28.182(2)
_cell_length_c                   16.7188(12)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.44
_cell_volume                     8524.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 4.0'
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.2754
_diffrn_reflns_av_sigmaI/netI    0.1872
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            126433
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             3432
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method solvothermal
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.426
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         15080
_refine_ls_number_restraints     865
_refine_ls_restrained_S_all      1.428
_refine_ls_R_factor_all          0.2443
_refine_ls_R_factor_gt           0.1496
_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)+(0.1000P)²+0.0989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2879
_refine_ls_wR_factor_ref         0.3181
_reflns_number_gt                7477
_reflns_number_total             15080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01594h2.cif
_cod_data_source_block           np-CFA-9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226540--7226541.cif.
;
_cod_original_cell_volume        8524.4(11)
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               7226540
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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 0.09792(14) 0.54848(8) 0.09719(12) 0.0683(7) Uani 1 1 d .
Cu2 Cu 0.0000 0.5000 0.24272(18) 0.0744(11) Uani 1 2 d S
Cu3 Cu 0.40025(14) 0.31010(8) 0.20826(14) 0.0725(8) Uani 1 1 d .
Cu4 Cu 0.43946(15) 0.35859(9) 0.37121(15) 0.0800(8) Uani 1 1 d .
Cu5 Cu 0.36827(11) 0.28553(9) 0.48763(13) 0.0656(7) Uani 1 1 d .
Cu6 Cu 0.5000 0.0000 0.03133(17) 0.0733(11) Uani 1 2 d S
Cu7 Cu 0.84348(12) 0.26515(9) 0.67122(12) 0.0678(7) Uani 1 1 d .
N1 N 0.1432(9) 0.5107(5) 0.1742(7) 0.070(4) Uani 1 1 d DU
N2 N 0.0972(9) 0.4921(5) 0.2375(7) 0.072(4) Uani 1 1 d DU
N3 N 0.3578(9) 0.3656(5) 0.2283(8) 0.079(4) Uani 1 1 d DU
N4 N 0.3704(9) 0.3883(6) 0.3044(8) 0.079(4) Uani 1 1 d DU
N5 N 0.4362(8) 0.2511(5) 0.1952(7) 0.060(2) Uani 1 1 d .
N6 N 0.4094(8) 0.2163(5) 0.2492(7) 0.060(2) Uani 1 1 d .
N7 N 0.4672(7) 0.2979(5) 0.4955(8) 0.059(3) Uani 1 1 d U
N8 N 0.5009(7) 0.3260(5) 0.4355(8) 0.058(3) Uani 1 1 d U
N9 N 0.7625(7) 0.2602(6) 0.5998(8) 0.069(3) Uani 1 1 d U
N10 N 0.7740(7) 0.2354(6) 0.5257(8) 0.071(4) Uani 1 1 d U
N11 N 0.4394(8) 0.0848(5) -0.0092(7) 0.060(2) Uani 1 1 d .
N12 N 0.4911(8) 0.0645(5) 0.0336(7) 0.060(2) Uani 1 1 d .
C1 C 0.2131(16) 0.4924(9) 0.1704(12) 0.109(4) Uani 1 1 d U
C2 C 0.2128(16) 0.4577(8) 0.2373(11) 0.107(4) Uani 1 1 d U
C3 C 0.1464(15) 0.4623(8) 0.2747(10) 0.105(4) Uani 1 1 d DU
C4 C 0.2732(17) 0.4272(9) 0.2528(13) 0.122(4) Uani 1 1 d U
C5 C 0.3274(17) 0.4259(9) 0.3203(13) 0.128(4) Uani 1 1 d U
C6 C 0.3059(19) 0.3923(11) 0.2037(16) 0.147(5) Uani 1 1 d U
C7 C 0.4555(13) 0.2219(8) 0.1303(12) 0.097(4) Uani 1 1 d U
C8 C 0.4172(13) 0.1738(7) 0.2196(12) 0.083(4) Uani 1 1 d U
C9 C 0.4573(13) 0.1349(7) 0.0908(12) 0.084(3) Uani 1 1 d U
C10 C 0.4170(13) 0.1252(7) 0.0208(11) 0.083(4) Uani 1 1 d U
C11 C 0.5010(14) 0.0943(8) 0.0992(13) 0.103(4) Uani 1 1 d U
C12 C 0.5760(10) 0.3212(7) 0.4450(12) 0.071(3) Uani 1 1 d U
C13 C 0.5903(9) 0.2920(7) 0.5103(10) 0.069(3) Uani 1 1 d U
C14 C 0.5197(10) 0.2752(8) 0.5349(11) 0.076(3) Uani 1 1 d U
C15 C 0.6628(9) 0.2707(7) 0.5298(10) 0.066(3) Uani 1 1 d U
C16 C 0.7144(9) 0.2461(7) 0.4872(10) 0.062(3) Uani 1 1 d U
C17 C 0.6998(9) 0.2784(8) 0.6049(11) 0.078(3) Uani 1 1 d U
C18 C 0.1211(14) 0.4384(6) 0.3534(10) 0.111(4) Uani 1 1 d DU
C19 C 0.1413(14) 0.3908(7) 0.3653(11) 0.115(4) Uani 1 1 d DU
H19 H 0.1617 0.3735 0.3234 0.138 Uiso 1 1 calc R
C20 C 0.1309(14) 0.3693(8) 0.4401(10) 0.119(5) Uani 1 1 d DU
H20 H 0.1525 0.3402 0.4523 0.143 Uiso 1 1 calc R
C21 C 0.0867(15) 0.3934(7) 0.4957(12) 0.123(5) Uani 1 1 d DU
H21 H 0.0687 0.3778 0.5407 0.148 Uiso 1 1 calc R
C22 C 0.0703(15) 0.4410(7) 0.4826(11) 0.120(5) Uani 1 1 d DU
H22 H 0.0459 0.4572 0.5232 0.144 Uiso 1 1 calc R
C23 C 0.0878(9) 0.4666(5) 0.4129(7) 0.114(4) Uani 1 1 d DU
H23 H 0.0782 0.4988 0.4067 0.137 Uiso 1 1 calc R
C24 C 0.4492(9) 0.1751(5) 0.1422(7) 0.081(3) Uani 1 1 d RU
C1A C 0.2565(10) 0.5050(6) 0.1136(9) 0.125(4) Uani 1 1 d GU
C2A C 0.3294(11) 0.5129(6) 0.1364(8) 0.141(5) Uani 1 1 d GU
H2A H 0.3429 0.5103 0.1899 0.169 Uiso 1 1 calc R
C3A C 0.3821(9) 0.5245(6) 0.0792(11) 0.154(5) Uani 1 1 d GU
H3A H 0.4309 0.5298 0.0944 0.184 Uiso 1 1 calc R
C4A C 0.3620(10) 0.5284(6) -0.0008(10) 0.153(6) Uani 1 1 d GU
H4A H 0.3972 0.5362 -0.0390 0.184 Uiso 1 1 calc R
C5A C 0.2891(11) 0.5205(6) -0.0236(7) 0.148(5) Uani 1 1 d GU
H5A H 0.2756 0.5231 -0.0771 0.177 Uiso 1 1 calc R
C6A C 0.2364(9) 0.5088(6) 0.0336(10) 0.135(5) Uani 1 1 d GU
H6A H 0.1876 0.5036 0.0184 0.162 Uiso 1 1 calc R
C1B C 0.3128(12) 0.4432(6) 0.3976(7) 0.139(4) Uani 1 1 d GU
C2B C 0.3100(12) 0.4144(5) 0.4650(10) 0.145(5) Uani 1 1 d GU
H2B H 0.3094 0.3815 0.4593 0.174 Uiso 1 1 calc R
C3B C 0.3079(12) 0.4346(6) 0.5407(8) 0.155(5) Uani 1 1 d GU
H3B H 0.3060 0.4153 0.5858 0.186 Uiso 1 1 calc R
C4B C 0.3088(13) 0.4837(7) 0.5492(8) 0.161(6) Uani 1 1 d GU
H4B H 0.3074 0.4972 0.5999 0.193 Uiso 1 1 calc R
C5B C 0.3116(12) 0.5125(5) 0.4818(11) 0.159(5) Uani 1 1 d GU
H5B H 0.3122 0.5453 0.4874 0.191 Uiso 1 1 calc R
C6B C 0.3137(12) 0.4923(6) 0.4060(9) 0.150(5) Uani 1 1 d GU
H6B H 0.3156 0.5116 0.3609 0.180 Uiso 1 1 calc R
C1C C 0.2678(15) 0.3743(8) 0.1264(10) 0.180(6) Uani 1 1 d GU
C2C C 0.3181(11) 0.3635(8) 0.0662(14) 0.196(6) Uani 1 1 d GU
H2C H 0.3685 0.3667 0.0755 0.236 Uiso 1 1 calc R
C3C C 0.2930(14) 0.3480(8) -0.0079(12) 0.209(7) Uani 1 1 d GU
H3C H 0.3266 0.3408 -0.0481 0.250 Uiso 1 1 calc R
C4C C 0.2176(15) 0.3432(8) -0.0218(11) 0.216(7) Uani 1 1 d GU
H4C H 0.2008 0.3328 -0.0713 0.259 Uiso 1 1 calc R
C5C C 0.1673(11) 0.3540(8) 0.0384(15) 0.213(7) Uani 1 1 d GU
H5C H 0.1169 0.3508 0.0291 0.255 Uiso 1 1 calc R
C6C C 0.1924(14) 0.3695(8) 0.1125(12) 0.200(6) Uani 1 1 d GU
H6C H 0.1588 0.3767 0.1528 0.240 Uiso 1 1 calc R
C1D C 0.4804(11) 0.2442(7) 0.0531(8) 0.134(5) Uani 1 1 d GU
C2D C 0.4353(10) 0.2775(7) 0.0158(11) 0.158(5) Uani 1 1 d GU
H2D H 0.3939 0.2892 0.0421 0.189 Uiso 1 1 calc R
C3D C 0.4523(11) 0.2933(6) -0.0608(11) 0.170(6) Uani 1 1 d GU
H3D H 0.4222 0.3156 -0.0857 0.205 Uiso 1 1 calc R
C4D C 0.5143(12) 0.2758(7) -0.1000(8) 0.172(6) Uani 1 1 d GU
H4D H 0.5257 0.2864 -0.1513 0.206 Uiso 1 1 calc R
C5D C 0.5593(10) 0.2425(7) -0.0628(11) 0.166(6) Uani 1 1 d GU
H5D H 0.6008 0.2308 -0.0890 0.199 Uiso 1 1 calc R
C6D C 0.5423(10) 0.2267(6) 0.0138(11) 0.151(5) Uani 1 1 d GU
H6D H 0.5725 0.2044 0.0388 0.181 Uiso 1 1 calc R
C1E C 0.3928(9) 0.1334(5) 0.2702(8) 0.098(4) Uani 1 1 d GU
C2E C 0.4170(9) 0.1308(5) 0.3490(9) 0.114(4) Uani 1 1 d GU
H2E H 0.4492 0.1536 0.3689 0.137 Uiso 1 1 calc R
C3E C 0.3930(10) 0.0940(6) 0.3980(7) 0.132(5) Uani 1 1 d GU
H3E H 0.4092 0.0923 0.4507 0.158 Uiso 1 1 calc R
C4E C 0.3447(10) 0.0599(5) 0.3682(10) 0.136(5) Uani 1 1 d GU
H4E H 0.3287 0.0354 0.4010 0.163 Uiso 1 1 calc R
C5E C 0.3205(9) 0.0626(5) 0.2894(10) 0.127(5) Uani 1 1 d GU
H5E H 0.2883 0.0398 0.2695 0.153 Uiso 1 1 calc R
C6E C 0.3445(9) 0.0993(6) 0.2404(7) 0.110(4) Uani 1 1 d GU
H6E H 0.3283 0.1011 0.1877 0.132 Uiso 1 1 calc R
C1F C 0.3627(8) 0.1556(5) -0.0218(9) 0.100(4) Uani 1 1 d GU
C2F C 0.3628(9) 0.1584(6) -0.1048(8) 0.116(4) Uani 1 1 d GU
H2F H 0.3990 0.1426 -0.1341 0.139 Uiso 1 1 calc R
C3F C 0.3088(10) 0.1846(6) -0.1441(7) 0.126(5) Uani 1 1 d GU
H3F H 0.3089 0.1865 -0.1996 0.151 Uiso 1 1 calc R
C4F C 0.2547(9) 0.2082(6) -0.1004(10) 0.129(5) Uani 1 1 d GU
H4F H 0.2186 0.2257 -0.1266 0.155 Uiso 1 1 calc R
C5F C 0.2546(8) 0.2054(5) -0.0174(10) 0.124(5) Uani 1 1 d GU
H5F H 0.2184 0.2212 0.0119 0.149 Uiso 1 1 calc R
C6F C 0.3086(10) 0.1792(6) 0.0219(7) 0.113(4) Uani 1 1 d GU
H6F H 0.3085 0.1773 0.0775 0.136 Uiso 1 1 calc R
C1G C 0.5709(10) 0.0888(6) 0.1485(10) 0.133(4) Uani 1 1 d GU
C2G C 0.6363(12) 0.0747(7) 0.1120(8) 0.146(5) Uani 1 1 d GU
H2G H 0.6395 0.0736 0.0565 0.176 Uiso 1 1 calc R
C3G C 0.6969(9) 0.0620(6) 0.1585(12) 0.155(5) Uani 1 1 d GU
H3G H 0.7407 0.0525 0.1340 0.186 Uiso 1 1 calc R
C4G C 0.6921(9) 0.0635(7) 0.2414(12) 0.155(6) Uani 1 1 d GU
H4G H 0.7327 0.0551 0.2725 0.186 Uiso 1 1 calc R
C5G C 0.6267(12) 0.0777(7) 0.2779(8) 0.146(5) Uani 1 1 d GU
H5G H 0.6235 0.0787 0.3334 0.175 Uiso 1 1 calc R
C6G C 0.5661(9) 0.0903(6) 0.2315(11) 0.141(5) Uani 1 1 d GU
H6G H 0.5223 0.0998 0.2559 0.169 Uiso 1 1 calc R
C1H C 0.7037(6) 0.2295(5) 0.4003(5) 0.071(3) Uani 1 1 d GU
C2H C 0.7630(5) 0.2296(5) 0.3475(7) 0.084(4) Uani 1 1 d GU
H2H H 0.8100 0.2375 0.3656 0.100 Uiso 1 1 calc R
C3H C 0.7521(6) 0.2179(5) 0.2676(6) 0.095(4) Uani 1 1 d GU
H3H H 0.7918 0.2180 0.2322 0.114 Uiso 1 1 calc R
C4H C 0.6818(7) 0.2061(5) 0.2405(5) 0.093(4) Uani 1 1 d GU
H4H H 0.6745 0.1983 0.1870 0.112 Uiso 1 1 calc R
C5H C 0.6225(5) 0.2060(5) 0.2933(7) 0.082(4) Uani 1 1 d GU
H5H H 0.5755 0.1981 0.2752 0.099 Uiso 1 1 calc R
C6H C 0.6334(5) 0.2177(5) 0.3732(6) 0.072(3) Uani 1 1 d GU
H6H H 0.5937 0.2176 0.4085 0.086 Uiso 1 1 calc R
C1I C 0.6778(8) 0.3062(6) 0.6725(7) 0.104(4) Uani 1 1 d GU
C2I C 0.6464(8) 0.3506(6) 0.6595(7) 0.121(5) Uani 1 1 d GU
H2I H 0.6348 0.3602 0.6078 0.145 Uiso 1 1 calc R
C3I C 0.6325(9) 0.3806(5) 0.7238(10) 0.137(5) Uani 1 1 d GU
H3I H 0.6115 0.4103 0.7151 0.165 Uiso 1 1 calc R
C4I C 0.6500(9) 0.3662(6) 0.8010(8) 0.139(5) Uani 1 1 d GU
H4I H 0.6406 0.3863 0.8440 0.167 Uiso 1 1 calc R
C5I C 0.6813(9) 0.3219(7) 0.8140(7) 0.135(5) Uani 1 1 d GU
H5I H 0.6930 0.3123 0.8657 0.162 Uiso 1 1 calc R
C6I C 0.6952(8) 0.2919(5) 0.7498(9) 0.120(5) Uani 1 1 d GU
H6I H 0.7162 0.2622 0.7585 0.144 Uiso 1 1 calc R
C1J C 0.6275(7) 0.3476(5) 0.3961(8) 0.089(4) Uani 1 1 d GU
C2J C 0.6934(8) 0.3655(5) 0.4263(7) 0.098(4) Uani 1 1 d GU
H2J H 0.7041 0.3626 0.4804 0.118 Uiso 1 1 calc R
C3J C 0.7433(7) 0.3878(5) 0.3754(9) 0.110(4) Uani 1 1 d GU
H3J H 0.7874 0.3998 0.3956 0.132 Uiso 1 1 calc R
C4J C 0.7273(8) 0.3922(5) 0.2945(9) 0.114(5) Uani 1 1 d GU
H4J H 0.7607 0.4071 0.2605 0.137 Uiso 1 1 calc R
C5J C 0.6614(9) 0.3743(6) 0.2643(7) 0.114(4) Uani 1 1 d GU
H5J H 0.6507 0.3772 0.2101 0.136 Uiso 1 1 calc R
C6J C 0.6114(7) 0.3520(5) 0.3151(9) 0.102(4) Uani 1 1 d GU
H6J H 0.5673 0.3400 0.2949 0.123 Uiso 1 1 calc R
C1K C 0.4968(8) 0.2352(5) 0.5919(8) 0.099(4) Uani 1 1 d GU
C2K C 0.5209(8) 0.2371(5) 0.6707(9) 0.114(4) Uani 1 1 d GU
H2K H 0.5488 0.2628 0.6883 0.137 Uiso 1 1 calc R
C3K C 0.5034(10) 0.2007(7) 0.7234(7) 0.132(5) Uani 1 1 d GU
H3K H 0.5195 0.2020 0.7762 0.159 Uiso 1 1 calc R
C4K C 0.4617(10) 0.1623(5) 0.6972(9) 0.132(5) Uani 1 1 d GU
H4K H 0.4499 0.1379 0.7324 0.159 Uiso 1 1 calc R
C5K C 0.4376(9) 0.1603(5) 0.6183(10) 0.126(5) Uani 1 1 d GU
H5K H 0.4097 0.1346 0.6008 0.151 Uiso 1 1 calc R
C6K C 0.4552(9) 0.1968(6) 0.5656(7) 0.111(4) Uani 1 1 d GU
H6K H 0.4390 0.1955 0.5129 0.134 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 0.0033 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'
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
N1 Cu1 N11 173.0(6) . 3
N2 Cu2 N2 174.4(8) 2_565 .
N3 Cu3 N5 173.9(7) . .
N8 Cu4 N4 175.4(7) . .
N10 Cu5 N7 171.4(7) 4_456 .
N10 Cu5 Cu7 66.6(5) 4_456 4_456
N7 Cu5 Cu7 107.2(4) . 4_456
N12 Cu6 N12 177.6(7) 2_655 .
N6 Cu7 N9 165.1(7) 4_556 .
N6 Cu7 Cu5 131.3(4) 4_556 4_556
N9 Cu7 Cu5 62.0(5) . 4_556
C1 N1 N2 115.3(15) . .
C1 N1 Cu1 126.3(14) . .
N2 N1 Cu1 117.5(11) . .
C3 N2 N1 100.4(15) . .
C3 N2 Cu2 134.2(14) . .
N1 N2 Cu2 124.1(10) . .
C6 N3 N4 98.1(17) . .
C6 N3 Cu3 141.2(17) . .
N4 N3 Cu3 119.3(11) . .
C5 N4 N3 115.7(15) . .
C5 N4 Cu4 128.5(14) . .
N3 N4 Cu4 115.7(11) . .
C7 N5 N6 99.8(13) . .
C7 N5 Cu3 136.5(12) . .
N6 N5 Cu3 116.0(10) . .
C8 N6 N5 110.8(13) . .
C8 N6 Cu7 126.8(13) . 4_456
N5 N6 Cu7 118.6(11) . 4_456
C14 N7 N8 108.3(13) . .
C14 N7 Cu5 130.3(13) . .
N8 N7 Cu5 118.6(10) . .
C12 N8 N7 106.9(14) . .
C12 N8 Cu4 136.9(13) . .
N7 N8 Cu4 116.2(10) . .
C17 N9 N10 113.0(13) . .
C17 N9 Cu7 129.0(13) . .
N10 N9 Cu7 117.8(10) . .
C16 N10 N9 101.3(13) . .
C16 N10 Cu5 142.9(13) . 4_556
N9 N10 Cu5 113.6(9) . 4_556
C10 N11 N12 113.1(14) . .
C10 N11 Cu1 130.6(14) . 3_545
N12 N11 Cu1 115.9(11) . 3_545
N11 N12 C11 104.9(15) . .
N11 N12 Cu6 119.2(11) . .
C11 N12 Cu6 127.3(13) . .
C1A C1 N1 119.7(19) . .
C1A C1 C2 138(2) . .
N1 C1 C2 102(2) . .
C3 C2 C4 131(2) . .
C3 C2 C1 107(2) . .
C4 C2 C1 122(2) . .
C2 C3 N2 115.0(17) . .
C2 C3 C18 128(2) . .
N2 C3 C18 117.4(19) . .
C6 C4 C2 130(2) . .
C6 C4 C5 98(2) . .
C2 C4 C5 131(2) . .
N4 C5 C1B 124.4(18) . .
N4 C5 C4 105(2) . .
C1B C5 C4 124(2) . .
N3 C6 C4 122(2) . .
N3 C6 C1C 114(2) . .
C4 C6 C1C 122(3) . .
C24 C7 N5 116.3(16) . .
C24 C7 C1D 124.3(18) . .
N5 C7 C1D 119.4(18) . .
N6 C8 C24 111.6(16) . .
N6 C8 C1E 117.0(17) . .
C24 C8 C1E 131.4(18) . .
C11 C9 C10 102.6(18) . .
C11 C9 C24 130.2(19) . .
C10 C9 C24 127.0(19) . .
N11 C10 C9 109.2(18) . .
N11 C10 C1F 121.5(17) . .
C9 C10 C1F 129.0(18) . .
N12 C11 C9 110.0(19) . .
N12 C11 C1G 118.2(18) . .
C9 C11 C1G 128(2) . .
N8 C12 C13 109.4(16) . .
N8 C12 C1J 121.4(17) . .
C13 C12 C1J 129.0(16) . .
C12 C13 C14 104.9(16) . .
C12 C13 C15 125.3(16) . .
C14 C13 C15 126.7(18) . .
N7 C14 C13 109.9(17) . .
N7 C14 C1K 118.1(15) . .
C13 C14 C1K 131.8(17) . .
C16 C15 C17 102.3(15) . .
C16 C15 C13 134.4(16) . .
C17 C15 C13 122.9(16) . .
N10 C16 C15 115.5(15) . .
N10 C16 C1H 120.3(15) . .
C15 C16 C1H 124.1(14) . .
N9 C17 C1I 122.1(16) . .
N9 C17 C15 107.5(16) . .
C1I C17 C15 130.0(16) . .
C19 C18 C23 123.3(15) . .
C19 C18 C3 117.4(14) . .
C23 C18 C3 118.7(14) . .
C20 C19 C18 120.3(18) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C21 C20 C19 117.4(19) . .
C21 C20 H20 121.3 . .
C19 C20 H20 121.3 . .
C22 C21 C20 119(2) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C21 C22 C23 125.3(19) . .
C21 C22 H22 117.4 . .
C23 C22 H22 117.4 . .
C22 C23 C18 113.1(15) . .
C22 C23 H23 123.5 . .
C18 C23 H23 123.5 . .
C7 C24 C8 101.2(15) . .
C7 C24 C9 133.1(15) . .
C8 C24 C9 124.7(16) . .
C1 C1A C2A 115.0(18) . .
C1 C1A C6A 124.9(18) . .
C2A C1A C6A 120.0 . .
C3A C2A C1A 120.0 . .
C3A C2A H2A 120.0 . .
C1A C2A H2A 120.0 . .
C2A C3A C4A 120.0 . .
C2A C3A H3A 120.0 . .
C4A C3A H3A 120.0 . .
C5A C4A C3A 120.0 . .
C5A C4A H4A 120.0 . .
C3A C4A H4A 120.0 . .
C4A C5A C6A 120.0 . .
C4A C5A H5A 120.0 . .
C6A C5A H5A 120.0 . .
C5A C6A C1A 120.0 . .
C5A C6A H6A 120.0 . .
C1A C6A H6A 120.0 . .
C2B C1B C6B 120.0 . .
C2B C1B C5 123.3(16) . .
C6B C1B C5 115.9(17) . .
C1B C2B C3B 120.0 . .
C1B C2B H2B 120.0 . .
C3B C2B H2B 120.0 . .
C4B C3B C2B 120.0 . .
C4B C3B H3B 120.0 . .
C2B C3B H3B 120.0 . .
C3B C4B C5B 120.0 . .
C3B C4B H4B 120.0 . .
C5B C4B H4B 120.0 . .
C4B C5B C6B 120.0 . .
C4B C5B H5B 120.0 . .
C6B C5B H5B 120.0 . .
C5B C6B C1B 120.0 . .
C5B C6B H6B 120.0 . .
C1B C6B H6B 120.0 . .
C2C C1C C6C 120.0 . .
C2C C1C C6 113(2) . .
C6C C1C C6 127(2) . .
C1C C2C C3C 120.0 . .
C1C C2C H2C 120.0 . .
C3C C2C H2C 120.0 . .
C4C C3C C2C 120.0 . .
C4C C3C H3C 120.0 . .
C2C C3C H3C 120.0 . .
C5C C4C C3C 120.0 . .
C5C C4C H4C 120.0 . .
C3C C4C H4C 120.0 . .
C4C C5C C6C 120.0 . .
C4C C5C H5C 120.0 . .
C6C C5C H5C 120.0 . .
C5C C6C C1C 120.0 . .
C5C C6C H6C 120.0 . .
C1C C6C H6C 120.0 . .
C2D C1D C6D 120.0 . .
C2D C1D C7 119.5(15) . .
C6D C1D C7 119.9(15) . .
C3D C2D C1D 120.0 . .
C3D C2D H2D 120.0 . .
C1D C2D H2D 120.0 . .
C2D C3D C4D 120.0 . .
C2D C3D H3D 120.0 . .
C4D C3D H3D 120.0 . .
C3D C4D C5D 120.0 . .
C3D C4D H4D 120.0 . .
C5D C4D H4D 120.0 . .
C6D C5D C4D 120.0 . .
C6D C5D H5D 120.0 . .
C4D C5D H5D 120.0 . .
C5D C6D C1D 120.0 . .
C5D C6D H6D 120.0 . .
C1D C6D H6D 120.0 . .
C2E C1E C6E 120.0 . .
C2E C1E C8 119.2(13) . .
C6E C1E C8 120.8(13) . .
C1E C2E C3E 120.0 . .
C1E C2E H2E 120.0 . .
C3E C2E H2E 120.0 . .
C4E C3E C2E 120.0 . .
C4E C3E H3E 120.0 . .
C2E C3E H3E 120.0 . .
C3E C4E C5E 120.0 . .
C3E C4E H4E 120.0 . .
C5E C4E H4E 120.0 . .
C4E C5E C6E 120.0 . .
C4E C5E H5E 120.0 . .
C6E C5E H5E 120.0 . .
C5E C6E C1E 120.0 . .
C5E C6E H6E 120.0 . .
C1E C6E H6E 120.0 . .
C2F C1F C6F 120.0 . .
C2F C1F C10 120.6(13) . .
C6F C1F C10 119.3(13) . .
C3F C2F C1F 120.0 . .
C3F C2F H2F 120.0 . .
C1F C2F H2F 120.0 . .
C2F C3F C4F 120.0 . .
C2F C3F H3F 120.0 . .
C4F C3F H3F 120.0 . .
C5F C4F C3F 120.0 . .
C5F C4F H4F 120.0 . .
C3F C4F H4F 120.0 . .
C4F C5F C6F 120.0 . .
C4F C5F H5F 120.0 . .
C6F C5F H5F 120.0 . .
C5F C6F C1F 120.0 . .
C5F C6F H6F 120.0 . .
C1F C6F H6F 120.0 . .
C2G C1G C6G 120.0 . .
C2G C1G C11 120.0(15) . .
C6G C1G C11 119.1(16) . .
C1G C2G C3G 120.0 . .
C1G C2G H2G 120.0 . .
C3G C2G H2G 120.0 . .
C4G C3G C2G 120.0 . .
C4G C3G H3G 120.0 . .
C2G C3G H3G 120.0 . .
C3G C4G C5G 120.0 . .
C3G C4G H4G 120.0 . .
C5G C4G H4G 120.0 . .
C4G C5G C6G 120.0 . .
C4G C5G H5G 120.0 . .
C6G C5G H5G 120.0 . .
C5G C6G C1G 120.0 . .
C5G C6G H6G 120.0 . .
C1G C6G H6G 120.0 . .
C2H C1H C6H 120.0 . .
C2H C1H C16 120.1(9) . .
C6H C1H C16 119.7(9) . .
C3H C2H C1H 120.0 . .
C3H C2H H2H 120.0 . .
C1H C2H H2H 120.0 . .
C4H C3H C2H 120.0 . .
C4H C3H H3H 120.0 . .
C2H C3H H3H 120.0 . .
C3H C4H C5H 120.0 . .
C3H C4H H4H 120.0 . .
C5H C4H H4H 120.0 . .
C6H C5H C4H 120.0 . .
C6H C5H H5H 120.0 . .
C4H C5H H5H 120.0 . .
C5H C6H C1H 120.0 . .
C5H C6H H6H 120.0 . .
C1H C6H H6H 120.0 . .
C2I C1I C6I 120.0 . .
C2I C1I C17 118.8(14) . .
C6I C1I C17 120.7(14) . .
C3I C2I C1I 120.0 . .
C3I C2I H2I 120.0 . .
C1I C2I H2I 120.0 . .
C4I C3I C2I 120.0 . .
C4I C3I H3I 120.0 . .
C2I C3I H3I 120.0 . .
C5I C4I C3I 120.0 . .
C5I C4I H4I 120.0 . .
C3I C4I H4I 120.0 . .
C4I C5I C6I 120.0 . .
C4I C5I H5I 120.0 . .
C6I C5I H5I 120.0 . .
C5I C6I C1I 120.0 . .
C5I C6I H6I 120.0 . .
C1I C6I H6I 120.0 . .
C2J C1J C6J 120.0 . .
C2J C1J C12 122.3(12) . .
C6J C1J C12 117.6(12) . .
C1J C2J C3J 120.0 . .
C1J C2J H2J 120.0 . .
C3J C2J H2J 120.0 . .
C4J C3J C2J 120.0 . .
C4J C3J H3J 120.0 . .
C2J C3J H3J 120.0 . .
C3J C4J C5J 120.0 . .
C3J C4J H4J 120.0 . .
C5J C4J H4J 120.0 . .
C6J C5J C4J 120.0 . .
C6J C5J H5J 120.0 . .
C4J C5J H5J 120.0 . .
C5J C6J C1J 120.0 . .
C5J C6J H6J 120.0 . .
C1J C6J H6J 120.0 . .
C2K C1K C6K 120.0 . .
C2K C1K C14 118.4(12) . .
C6K C1K C14 121.5(12) . .
C1K C2K C3K 120.0 . .
C1K C2K H2K 120.0 . .
C3K C2K H2K 120.0 . .
C2K C3K C4K 120.0 . .
C2K C3K H3K 120.0 . .
C4K C3K H3K 120.0 . .
C5K C4K C3K 120.0 . .
C5K C4K H4K 120.0 . .
C3K C4K H4K 120.0 . .
C6K C5K C4K 120.0 . .
C6K C5K H5K 120.0 . .
C4K C5K H5K 120.0 . .
C5K C6K C1K 120.0 . .
C5K C6K H6K 120.0 . .
C1K C6K H6K 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.859(12) .
Cu1 N11 1.916(13) 3
Cu2 N2 1.775(16) 2_565
Cu2 N2 1.775(16) .
Cu3 N3 1.774(15) .
Cu3 N5 1.799(14) .
Cu4 N8 1.800(14) .
Cu4 N4 1.872(14) .
Cu5 N10 1.819(13) 4_456
Cu5 N7 1.828(12) .
Cu5 Cu7 3.049(3) 4_456
Cu6 N12 1.825(14) 2_655
Cu6 N12 1.825(14) .
Cu7 N6 1.861(13) 4_556
Cu7 N9 1.896(12) .
Cu7 Cu5 3.049(3) 4_556
N1 C1 1.37(3) .
N1 N2 1.446(15) .
N2 C3 1.37(2) .
N3 C6 1.27(3) .
N3 N4 1.442(15) .
N4 C5 1.34(3) .
N5 C7 1.41(2) .
N5 N6 1.421(18) .
N6 C8 1.30(2) .
N6 Cu7 1.861(13) 4_456
N7 C14 1.32(2) .
N7 N8 1.415(19) .
N8 C12 1.37(2) .
N9 C17 1.247(19) .
N9 N10 1.44(2) .
N10 C16 1.291(19) .
N10 Cu5 1.819(13) 4_556
N11 C10 1.31(2) .
N11 N12 1.310(18) .
N11 Cu1 1.916(13) 3_545
N12 C11 1.39(2) .
C1 C1A 1.28(3) .
C1 C2 1.48(3) .
C2 C3 1.36(3) .
C2 C4 1.41(3) .
C3 C18 1.547(17) .
C4 C6 1.41(3) .
C4 C5 1.50(3) .
C5 C1B 1.41(3) .
C6 C1C 1.55(3) .
C7 C24 1.34(2) .
C7 C1D 1.50(2) .
C8 C24 1.42(2) .
C8 C1E 1.48(2) .
C9 C11 1.40(3) .
C9 C10 1.41(3) .
C9 C24 1.43(2) .
C10 C1F 1.49(2) .
C11 C1G 1.52(3) .
C12 C13 1.39(2) .
C12 C1J 1.45(2) .
C13 C14 1.42(2) .
C13 C15 1.48(2) .
C14 C1K 1.53(2) .
C15 C16 1.36(2) .
C15 C17 1.44(2) .
C16 C1H 1.540(18) .
C17 C1I 1.43(2) .
C18 C19 1.404(10) .
C18 C23 1.409(10) .
C19 C20 1.402(10) .
C19 H19 0.9300 .
C20 C21 1.401(10) .
C20 H20 0.9300 .
C21 C22 1.393(10) .
C21 H21 0.9300 .
C22 C23 1.406(10) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C2A H2A 0.9300 .
C3A C4A 1.3900 .
C3A H3A 0.9300 .
C4A C5A 1.3900 .
C4A H4A 0.9300 .
C5A C6A 1.3900 .
C5A H5A 0.9300 .
C6A H6A 0.9300 .
C1B C2B 1.3900 .
C1B C6B 1.3900 .
C2B C3B 1.3900 .
C2B H2B 0.9300 .
C3B C4B 1.3900 .
C3B H3B 0.9300 .
C4B C5B 1.3900 .
C4B H4B 0.9300 .
C5B C6B 1.3900 .
C5B H5B 0.9300 .
C6B H6B 0.9300 .
C1C C2C 1.3900 .
C1C C6C 1.3900 .
C2C C3C 1.3900 .
C2C H2C 0.9300 .
C3C C4C 1.3900 .
C3C H3C 0.9300 .
C4C C5C 1.3900 .
C4C H4C 0.9300 .
C5C C6C 1.3900 .
C5C H5C 0.9300 .
C6C H6C 0.9300 .
C1D C2D 1.3900 .
C1D C6D 1.3900 .
C2D C3D 1.3900 .
C2D H2D 0.9300 .
C3D C4D 1.3900 .
C3D H3D 0.9300 .
C4D C5D 1.3900 .
C4D H4D 0.9300 .
C5D C6D 1.3900 .
C5D H5D 0.9300 .
C6D H6D 0.9300 .
C1E C2E 1.3900 .
C1E C6E 1.3900 .
C2E C3E 1.3900 .
C2E H2E 0.9300 .
C3E C4E 1.3900 .
C3E H3E 0.9300 .
C4E C5E 1.3900 .
C4E H4E 0.9300 .
C5E C6E 1.3900 .
C5E H5E 0.9300 .
C6E H6E 0.9300 .
C1F C2F 1.3900 .
C1F C6F 1.3900 .
C2F C3F 1.3900 .
C2F H2F 0.9300 .
C3F C4F 1.3900 .
C3F H3F 0.9300 .
C4F C5F 1.3900 .
C4F H4F 0.9300 .
C5F C6F 1.3900 .
C5F H5F 0.9300 .
C6F H6F 0.9300 .
C1G C2G 1.3900 .
C1G C6G 1.3900 .
C2G C3G 1.3900 .
C2G H2G 0.9300 .
C3G C4G 1.3900 .
C3G H3G 0.9300 .
C4G C5G 1.3900 .
C4G H4G 0.9300 .
C5G C6G 1.3900 .
C5G H5G 0.9300 .
C6G H6G 0.9300 .
C1H C2H 1.3900 .
C1H C6H 1.3900 .
C2H C3H 1.3900 .
C2H H2H 0.9300 .
C3H C4H 1.3900 .
C3H H3H 0.9300 .
C4H C5H 1.3900 .
C4H H4H 0.9300 .
C5H C6H 1.3900 .
C5H H5H 0.9300 .
C6H H6H 0.9300 .
C1I C2I 1.3900 .
C1I C6I 1.3900 .
C2I C3I 1.3900 .
C2I H2I 0.9300 .
C3I C4I 1.3900 .
C3I H3I 0.9300 .
C4I C5I 1.3900 .
C4I H4I 0.9300 .
C5I C6I 1.3900 .
C5I H5I 0.9300 .
C6I H6I 0.9300 .
C1J C2J 1.3900 .
C1J C6J 1.3900 .
C2J C3J 1.3900 .
C2J H2J 0.9300 .
C3J C4J 1.3900 .
C3J H3J 0.9300 .
C4J C5J 1.3900 .
C4J H4J 0.9300 .
C5J C6J 1.3900 .
C5J H5J 0.9300 .
C6J H6J 0.9300 .
C1K C2K 1.3900 .
C1K C6K 1.3900 .
C2K C3K 1.3900 .
C2K H2K 0.9300 .
C3K C4K 1.3900 .
C3K H3K 0.9300 .
C4K C5K 1.3900 .
C4K H4K 0.9300 .
C5K C6K 1.3900 .
C5K H5K 0.9300 .
C6K H6K 0.9300 .
