#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/87/4338760.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_4338760
loop_
_publ_author_name
'Sasmal, Ashok'
'Garribba, Eugenio'
'Rizzoli, Corrado'
'Mitra, Samiran'
_publ_contact_author
;
 Prof. Corrado Rizzoli
 Universitá degli Studi di Parma
 Dipartimento di Chimica Generale ed Inorganica
 Chimica Analitica, Chimica Fisica
 Parco Area delle Scienze 17/A
 I-43124 Parma
 Italy
;
_publ_section_title
;
 Reversible Switching of Electronic Ground State in a Pentacoordinated
 Cu(II) 1D Cationic Polymer and Structural Diversity.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6665
_journal_page_last               6674
_journal_paper_doi               10.1021/ic500377w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C52 H44 Cu4 N8 O12, 4(N O3), H2 O '
_chemical_formula_sum            'C104 H92 Cu8 N24 O50'
_chemical_formula_weight         2986.34
_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_date             17/06/2013
_audit_creation_method           'ModiCIF v2.00'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.912(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.452(2)
_cell_length_b                   21.421(2)
_cell_length_c                   27.277(3)
_cell_measurement_reflns_used    412
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      7.85
_cell_volume                     11927(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_method       '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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24915
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6064
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         10811
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0524
_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)+(0.0743P)²+2.1961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                6826
_reflns_number_total             10811
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic500377w_si_002.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4338759--4338760.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4338760
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
Cu1 Cu 0.12185(3) 0.40521(3) 0.19179(2) 0.03879(18) Uani 1 1 d .
Cu2 Cu 0.33007(3) 0.45103(3) 0.30904(2) 0.03809(18) Uani 1 1 d .
Cu3 Cu 0.33204(3) 0.28583(3) 0.19264(2) 0.04022(18) Uani 1 1 d .
Cu4 Cu 0.21022(3) 0.24123(3) 0.30689(2) 0.04029(18) Uani 1 1 d .
O1 O 0.20756(17) 0.43982(17) 0.22948(13) 0.0483(9) Uani 1 1 d .
O2 O 0.29633(17) 0.49642(16) 0.24508(13) 0.0458(9) Uani 1 1 d .
O3 O 0.34980(18) 0.37975(16) 0.27177(12) 0.0480(9) Uani 1 1 d .
O4 O 0.40054(17) 0.29656(16) 0.25718(14) 0.0479(9) Uani 1 1 d .
O5 O 0.27375(18) 0.25261(17) 0.22860(13) 0.0496(10) Uani 1 1 d .
O6 O 0.19530(18) 0.19688(16) 0.24262(13) 0.0484(9) Uani 1 1 d .
O7 O 0.16313(18) 0.31353(16) 0.27057(13) 0.0474(9) Uani 1 1 d .
O8 O 0.10029(17) 0.39656(16) 0.25516(13) 0.0453(9) Uani 1 1 d .
O9 O 0.0609(2) 0.48922(18) 0.17492(16) 0.0684(12) Uani 1 1 d .
H91 H 0.0786 0.5221 0.1870 0.103 Uiso 1 1 d R
H92 H 0.0337 0.4830 0.1899 0.103 Uiso 1 1 d R
O10 O 0.41973(19) 0.50600(19) 0.32557(16) 0.0665(12) Uani 1 1 d .
H101 H 0.4472 0.4911 0.3136 0.100 Uiso 1 1 d R
H102 H 0.4094 0.5392 0.3103 0.100 Uiso 1 1 d R
O11 O 0.3839(2) 0.20343(18) 0.18034(16) 0.0745(13) Uani 1 1 d .
H111 H 0.3792 0.1904 0.1512 0.112 Uiso 1 1 d R
H112 H 0.4115 0.1831 0.2025 0.112 Uiso 1 1 d R
O12 O 0.1319(2) 0.1852(2) 0.31915(16) 0.0762(13) Uani 1 1 d .
H121 H 0.1303 0.1780 0.3481 0.114 Uiso 1 1 d R
H122 H 0.1047 0.1650 0.2964 0.114 Uiso 1 1 d R
N1 N 0.0749(2) 0.33064(19) 0.15227(16) 0.0422(10) Uani 1 1 d .
N2 N 0.1424(2) 0.41941(19) 0.12714(15) 0.0387(10) Uani 1 1 d .
N3 N 0.2706(2) 0.48317(19) 0.34799(17) 0.0439(11) Uani 1 1 d .
N4 N 0.3696(2) 0.40601(18) 0.37440(15) 0.0384(10) Uani 1 1 d .
N5 N 0.3506(2) 0.3586(2) 0.15242(17) 0.0436(11) Uani 1 1 d .
N6 N 0.2638(2) 0.26909(19) 0.12652(15) 0.0396(10) Uani 1 1 d .
N7 N 0.2981(2) 0.20734(19) 0.34737(17) 0.0453(11) Uani 1 1 d .
N8 N 0.2192(2) 0.28397(19) 0.37260(15) 0.0379(10) Uani 1 1 d .
C1 C 0.0439(3) 0.2841(3) 0.1671(2) 0.0593(16) Uani 1 1 d .
H1 H 0.0406 0.2852 0.2003 0.071 Uiso 1 1 calc R
C2 C 0.0164(3) 0.2344(3) 0.1359(3) 0.0675(18) Uani 1 1 d .
H2 H -0.0049 0.2028 0.1479 0.081 Uiso 1 1 calc R
C3 C 0.0210(3) 0.2324(3) 0.0867(3) 0.0708(19) Uani 1 1 d .
H3 H 0.0028 0.1994 0.0648 0.085 Uiso 1 1 calc R
C4 C 0.0530(3) 0.2801(3) 0.0703(2) 0.0612(17) Uani 1 1 d .
H4 H 0.0565 0.2800 0.0372 0.073 Uiso 1 1 calc R
C5 C 0.0799(3) 0.3286(3) 0.1044(2) 0.0451(13) Uani 1 1 d .
C6 C 0.1163(3) 0.3797(3) 0.0917(2) 0.0457(13) Uani 1 1 d .
H6 H 0.1207 0.3835 0.0590 0.055 Uiso 1 1 calc R
C7 C 0.1777(2) 0.4721(2) 0.11832(18) 0.0385(12) Uani 1 1 d .
C8 C 0.1651(3) 0.4974(3) 0.0693(2) 0.0469(14) Uani 1 1 d .
H8 H 0.1325 0.4802 0.0418 0.056 Uiso 1 1 calc R
C9 C 0.2008(3) 0.5478(3) 0.0615(2) 0.0564(16) Uani 1 1 d .
H9 H 0.1919 0.5645 0.0286 0.068 Uiso 1 1 calc R
C10 C 0.2486(3) 0.5736(3) 0.1011(2) 0.0547(15) Uani 1 1 d .
H10 H 0.2724 0.6075 0.0950 0.066 Uiso 1 1 calc R
C11 C 0.2621(3) 0.5495(3) 0.1504(2) 0.0515(14) Uani 1 1 d .
H11 H 0.2951 0.5671 0.1774 0.062 Uiso 1 1 calc R
C12 C 0.2262(2) 0.4986(2) 0.15978(19) 0.0375(12) Uani 1 1 d .
C13 C 0.2437(3) 0.4762(2) 0.21453(19) 0.0379(12) Uani 1 1 d .
C14 C 0.2189(3) 0.5201(3) 0.3325(2) 0.0560(15) Uani 1 1 d .
H14 H 0.2069 0.5358 0.2991 0.067 Uiso 1 1 calc R
C15 C 0.1817(3) 0.5366(3) 0.3645(3) 0.0682(19) Uani 1 1 d .
H15 H 0.1457 0.5629 0.3528 0.082 Uiso 1 1 calc R
C16 C 0.1999(3) 0.5128(3) 0.4138(3) 0.0713(19) Uani 1 1 d .
H16 H 0.1760 0.5228 0.4360 0.086 Uiso 1 1 calc R
C17 C 0.2532(3) 0.4745(3) 0.4300(2) 0.0629(17) Uani 1 1 d .
H17 H 0.2661 0.4585 0.4633 0.075 Uiso 1 1 calc R
C18 C 0.2874(3) 0.4598(2) 0.3966(2) 0.0440(13) Uani 1 1 d .
C19 C 0.3434(3) 0.4182(2) 0.4097(2) 0.0440(13) Uani 1 1 d .
H19 H 0.3598 0.4011 0.4425 0.053 Uiso 1 1 calc R
C20 C 0.4260(2) 0.3670(2) 0.38336(18) 0.0364(12) Uani 1 1 d .
C21 C 0.4706(3) 0.3616(3) 0.4322(2) 0.0502(14) Uani 1 1 d .
H21 H 0.4642 0.3836 0.4596 0.060 Uiso 1 1 calc R
C22 C 0.5243(3) 0.3237(3) 0.4399(2) 0.0574(16) Uani 1 1 d .
H22 H 0.5539 0.3200 0.4729 0.069 Uiso 1 1 calc R
C23 C 0.5352(3) 0.2912(3) 0.4001(2) 0.0591(16) Uani 1 1 d .
H23 H 0.5720 0.2659 0.4059 0.071 Uiso 1 1 calc R
C24 C 0.4911(3) 0.2963(3) 0.3514(2) 0.0519(15) Uani 1 1 d .
H24 H 0.4979 0.2734 0.3246 0.062 Uiso 1 1 calc R
C25 C 0.4365(2) 0.3350(2) 0.34140(19) 0.0389(12) Uani 1 1 d .
C26 C 0.3920(2) 0.3382(2) 0.28717(19) 0.0402(12) Uani 1 1 d .
C27 C 0.3949(3) 0.4032(3) 0.1676(2) 0.0600(17) Uani 1 1 d .
H27 H 0.4233 0.4028 0.2012 0.072 Uiso 1 1 calc R
C28 C 0.4000(3) 0.4510(3) 0.1342(3) 0.074(2) Uani 1 1 d .
H28 H 0.4312 0.4823 0.1456 0.089 Uiso 1 1 calc R
C29 C 0.3595(3) 0.4515(3) 0.0857(3) 0.0717(19) Uani 1 1 d .
H29 H 0.3631 0.4827 0.0630 0.086 Uiso 1 1 calc R
C30 C 0.3127(3) 0.4057(3) 0.0695(2) 0.0608(16) Uani 1 1 d .
H30 H 0.2835 0.4062 0.0363 0.073 Uiso 1 1 calc R
C31 C 0.3102(3) 0.3593(2) 0.1036(2) 0.0438(13) Uani 1 1 d .
C32 C 0.2629(2) 0.3083(2) 0.0909(2) 0.0432(13) Uani 1 1 d .
H32 H 0.2332 0.3045 0.0581 0.052 Uiso 1 1 calc R
C33 C 0.2224(2) 0.2158(2) 0.11808(18) 0.0360(12) Uani 1 1 d .
C34 C 0.2009(3) 0.1876(3) 0.06963(19) 0.0465(13) Uani 1 1 d .
H34 H 0.2136 0.2037 0.0425 0.056 Uiso 1 1 calc R
C35 C 0.1609(3) 0.1359(3) 0.0620(2) 0.0515(15) Uani 1 1 d .
H35 H 0.1472 0.1170 0.0297 0.062 Uiso 1 1 calc R
C36 C 0.1412(3) 0.1119(3) 0.1013(2) 0.0504(14) Uani 1 1 d .
H36 H 0.1133 0.0776 0.0955 0.061 Uiso 1 1 calc R
C37 C 0.1628(3) 0.1386(2) 0.1495(2) 0.0465(13) Uani 1 1 d .
H37 H 0.1493 0.1220 0.1760 0.056 Uiso 1 1 calc R
C38 C 0.2045(2) 0.1900(2) 0.15926(18) 0.0371(12) Uani 1 1 d .
C39 C 0.2263(3) 0.2159(2) 0.21292(19) 0.0390(12) Uani 1 1 d .
C40 C 0.3387(3) 0.1697(3) 0.3329(2) 0.0606(16) Uani 1 1 d .
H40 H 0.3259 0.1550 0.2992 0.073 Uiso 1 1 calc R
C41 C 0.3995(3) 0.1513(3) 0.3659(3) 0.074(2) Uani 1 1 d .
H41 H 0.4264 0.1246 0.3545 0.089 Uiso 1 1 calc R
C42 C 0.4186(3) 0.1731(3) 0.4151(3) 0.0727(19) Uani 1 1 d .
H42 H 0.4584 0.1608 0.4382 0.087 Uiso 1 1 calc R
C43 C 0.3784(3) 0.2135(3) 0.4302(2) 0.0579(16) Uani 1 1 d .
H43 H 0.3916 0.2300 0.4634 0.069 Uiso 1 1 calc R
C44 C 0.3182(3) 0.2297(2) 0.3961(2) 0.0444(13) Uani 1 1 d .
C45 C 0.2723(3) 0.2715(2) 0.4084(2) 0.0424(13) Uani 1 1 d .
H45 H 0.2810 0.2888 0.4411 0.051 Uiso 1 1 calc R
C46 C 0.1693(2) 0.3229(2) 0.38128(19) 0.0388(12) Uani 1 1 d .
C47 C 0.1603(3) 0.3260(3) 0.42956(19) 0.0457(13) Uani 1 1 d .
H47 H 0.1870 0.3029 0.4568 0.055 Uiso 1 1 calc R
C48 C 0.1123(3) 0.3631(3) 0.4370(2) 0.0502(14) Uani 1 1 d .
H48 H 0.1063 0.3648 0.4693 0.060 Uiso 1 1 calc R
C49 C 0.0727(3) 0.3978(3) 0.3976(2) 0.0522(15) Uani 1 1 d .
H49 H 0.0407 0.4234 0.4033 0.063 Uiso 1 1 calc R
C50 C 0.0804(3) 0.3948(2) 0.3492(2) 0.0461(13) Uani 1 1 d .
H50 H 0.0536 0.4189 0.3227 0.055 Uiso 1 1 calc R
C51 C 0.1273(2) 0.3569(2) 0.33953(18) 0.0373(12) Uani 1 1 d .
C52 C 0.1322(2) 0.3545(2) 0.28600(19) 0.0370(12) Uani 1 1 d .
N9 N 0.1454(3) 0.6610(3) 0.4556(2) 0.0610(14) Uani 1 1 d .
O13 O 0.1602(3) 0.6190(2) 0.48890(19) 0.1038(18) Uani 1 1 d .
O14 O 0.1649(3) 0.7137(3) 0.4672(2) 0.1054(19) Uani 1 1 d .
O15 O 0.1140(3) 0.6477(2) 0.41122(18) 0.0970(18) Uani 1 1 d .
N10 N 0.3555(3) 0.6636(3) 0.0445(2) 0.0630(14) Uani 1 1 d .
O16 O 0.3860(2) 0.6494(3) 0.08848(18) 0.1019(18) Uani 1 1 d .
O17 O 0.3839(3) 0.6669(3) 0.01112(18) 0.1009(18) Uani 1 1 d .
O18 O 0.2982(3) 0.6772(3) 0.0326(2) 0.108(2) Uani 1 1 d .
N11A N 0.5131(7) 0.1108(7) 0.2377(6) 0.072(5) Uiso 0.25 1 d PDU
N11B N 0.4687(7) 0.0755(7) 0.2325(6) 0.072(5) Uiso 0.25 1 d PDU
O19A O 0.5000 0.1624(5) 0.2500 0.085(4) Uani 0.50 2 d SPDU
O19B O 0.5000 0.0297(6) 0.2500 0.110(5) Uani 0.50 2 d SPDU
O20 O 0.4798(7) 0.0969(6) 0.1933(5) 0.187(7) Uani 0.50 1 d PDU
O21 O 0.5705(6) 0.0970(5) 0.2475(4) 0.134(5) Uani 0.50 1 d PDU
N12A N 0.4884(7) 0.6122(7) 0.2677(6) 0.074(5) Uiso 0.25 1 d PDU
N12B N 0.4745(8) 0.5653(7) 0.2358(6) 0.074(5) Uiso 0.25 1 d PDU
O22A O 0.5000 0.6619(8) 0.2500 0.188(9) Uani 0.50 2 d SPDU
O22B O 0.5000 0.5165(6) 0.2500 0.088(4) Uani 0.50 2 d SPDU
O23 O 0.5250(7) 0.5866(6) 0.3060(5) 0.210(8) Uani 0.50 1 d PDU
O24 O 0.4343(4) 0.5914(5) 0.2511(4) 0.096(3) Uani 0.50 1 d PDU
N13 N 0.4986(5) 0.4951(6) 0.5250(4) 0.095(5) Uani 0.50 1 d PDU
O25 O 0.4478(3) 0.5021(3) 0.4873(3) 0.135(3) Uani 1 1 d DU
O26 O 0.4962(9) 0.4796(12) 0.5676(5) 0.124(8) Uani 0.50 1 d PDU
N14 N -0.0045(6) 0.5111(5) 0.4748(4) 0.093(5) Uani 0.50 1 d PDU
O27 O 0.0014(3) 0.5474(3) 0.5123(3) 0.138(3) Uani 1 1 d DU
O28 O -0.0036(13) 0.5291(8) 0.4327(5) 0.130(8) Uani 0.50 1 d PDU
O29 O 0.4873(7) 0.4593(9) 0.5846(5) 0.075(5) Uani 0.50 1 d P
H291 H 0.4646 0.4305 0.5893 0.113 Uiso 0.50 1 d PR
H292 H 0.5140 0.4655 0.6130 0.113 Uiso 0.50 1 d PR
O30 O 0.0063(10) 0.5462(6) 0.4145(5) 0.080(4) Uani 0.50 1 d P
H301 H -0.0019 0.5486 0.3832 0.121 Uiso 0.50 1 d PR
H302 H 0.0366 0.5708 0.4261 0.121 Uiso 0.50 1 d PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
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'
C C 0.0033 0.0016 '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
O8 Cu1 O1 90.64(15) . .
O8 Cu1 N2 176.53(16) . .
O1 Cu1 N2 88.79(16) . .
O8 Cu1 N1 100.65(16) . .
O1 Cu1 N1 144.71(16) . .
N2 Cu1 N1 81.73(17) . .
O8 Cu1 O9 88.58(15) . .
O1 Cu1 O9 101.71(16) . .
N2 Cu1 O9 88.19(16) . .
N1 Cu1 O9 111.80(17) . .
O2 Cu2 O3 90.25(15) . .
O2 Cu2 N4 176.72(16) . .
O3 Cu2 N4 89.21(15) . .
O2 Cu2 N3 100.48(17) . .
O3 Cu2 N3 144.63(17) . .
N4 Cu2 N3 81.78(18) . .
O2 Cu2 O10 88.66(15) . .
O3 Cu2 O10 102.20(16) . .
N4 Cu2 O10 88.29(16) . .
N3 Cu2 O10 111.57(16) . .
O4 Cu3 O5 90.62(15) . .
O4 Cu3 N6 176.23(16) . .
O5 Cu3 N6 89.05(16) . .
O4 Cu3 N5 100.49(17) . .
O5 Cu3 N5 145.35(17) . .
N6 Cu3 N5 81.84(18) . .
O4 Cu3 O11 87.44(15) . .
O5 Cu3 O11 102.72(16) . .
N6 Cu3 O11 88.97(16) . .
N5 Cu3 O11 110.41(17) . .
O6 Cu4 O7 90.82(15) . .
O6 Cu4 N8 175.78(16) . .
O7 Cu4 N8 89.06(16) . .
O6 Cu4 N7 100.77(17) . .
O7 Cu4 N7 145.25(17) . .
N8 Cu4 N7 81.64(17) . .
O6 Cu4 O12 87.02(15) . .
O7 Cu4 O12 102.29(17) . .
N8 Cu4 O12 88.89(16) . .
N7 Cu4 O12 110.87(18) . .
C13 O1 Cu1 129.8(3) . .
C13 O2 Cu2 115.9(3) . .
C26 O3 Cu2 129.4(3) . .
C26 O4 Cu3 117.0(3) . .
C39 O5 Cu3 129.6(3) . .
C39 O6 Cu4 116.8(3) . .
C52 O7 Cu4 129.4(3) . .
C52 O8 Cu1 115.5(3) . .
Cu1 O9 H91 116.7 . .
Cu1 O9 H92 103.5 . .
H91 O9 H92 104.6 . .
Cu2 O10 H101 113.8 . .
Cu2 O10 H102 106.2 . .
H101 O10 H102 104.6 . .
Cu3 O11 H111 120.8 . .
Cu3 O11 H112 127.0 . .
H111 O11 H112 112.0 . .
Cu4 O12 H121 121.3 . .
Cu4 O12 H122 125.0 . .
H121 O12 H122 113.1 . .
C1 N1 C5 118.0(5) . .
C1 N1 Cu1 130.3(4) . .
C5 N1 Cu1 111.7(3) . .
C6 N2 C7 122.2(4) . .
C6 N2 Cu1 114.0(4) . .
C7 N2 Cu1 123.5(3) . .
C14 N3 C18 118.5(5) . .
C14 N3 Cu2 129.9(4) . .
C18 N3 Cu2 111.6(3) . .
C19 N4 C20 122.4(4) . .
C19 N4 Cu2 114.3(4) . .
C20 N4 Cu2 123.2(3) . .
C27 N5 C31 119.0(5) . .
C27 N5 Cu3 129.2(4) . .
C31 N5 Cu3 111.8(3) . .
C32 N6 C33 122.8(4) . .
C32 N6 Cu3 114.1(4) . .
C33 N6 Cu3 123.0(3) . .
C40 N7 C44 117.8(5) . .
C40 N7 Cu4 130.2(4) . .
C44 N7 Cu4 112.0(3) . .
C45 N8 C46 122.0(4) . .
C45 N8 Cu4 114.4(4) . .
C46 N8 Cu4 123.5(3) . .
N1 C1 C2 123.5(6) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C3 C2 C1 118.7(6) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 119.0(6) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C3 C4 C5 118.9(6) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 122.1(5) . .
N1 C5 C6 114.7(5) . .
C4 C5 C6 123.2(5) . .
N2 C6 C5 117.7(5) . .
N2 C6 H6 121.1 . .
C5 C6 H6 121.1 . .
C8 C7 C12 119.7(5) . .
C8 C7 N2 121.1(5) . .
C12 C7 N2 119.2(4) . .
C9 C8 C7 120.1(5) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 121.1(5) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C9 C10 C11 120.1(5) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C10 C11 C12 120.2(5) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C7 C12 C11 118.8(5) . .
C7 C12 C13 124.7(4) . .
C11 C12 C13 116.5(5) . .
O1 C13 O2 121.2(5) . .
O1 C13 C12 122.2(5) . .
O2 C13 C12 116.6(5) . .
N3 C14 C15 122.5(6) . .
N3 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C16 C15 C14 118.2(6) . .
C16 C15 H15 120.9 . .
C14 C15 H15 120.9 . .
C17 C16 C15 119.6(6) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C18 119.3(6) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
N3 C18 C17 121.9(5) . .
N3 C18 C19 114.7(5) . .
C17 C18 C19 123.4(5) . .
N4 C19 C18 117.6(5) . .
N4 C19 H19 121.2 . .
C18 C19 H19 121.2 . .
C21 C20 C25 120.3(5) . .
C21 C20 N4 120.7(5) . .
C25 C20 N4 118.9(4) . .
C22 C21 C20 119.7(5) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C23 C22 C21 121.3(5) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C22 C23 C24 119.3(6) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C23 C24 C25 121.6(6) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
C24 C25 C20 117.7(5) . .
C24 C25 C26 117.7(5) . .
C20 C25 C26 124.6(5) . .
O3 C26 O4 121.5(5) . .
O3 C26 C25 122.9(5) . .
O4 C26 C25 115.6(5) . .
N5 C27 C28 121.2(6) . .
N5 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
C29 C28 C27 119.5(6) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 119.9(6) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C31 C30 C29 118.5(6) . .
C31 C30 H30 120.8 . .
C29 C30 H30 120.8 . .
N5 C31 C30 121.9(5) . .
N5 C31 C32 114.6(5) . .
C30 C31 C32 123.4(5) . .
N6 C32 C31 117.6(5) . .
N6 C32 H32 121.2 . .
C31 C32 H32 121.2 . .
C34 C33 C38 119.6(5) . .
C34 C33 N6 120.6(5) . .
C38 C33 N6 119.8(4) . .
C35 C34 C33 120.0(5) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C36 C35 C34 120.8(5) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C35 C36 C37 119.8(5) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C36 C37 C38 121.4(5) . .
C36 C37 H37 119.3 . .
C38 C37 H37 119.3 . .
C37 C38 C33 118.3(5) . .
C37 C38 C39 118.0(5) . .
C33 C38 C39 123.7(5) . .
O5 C39 O6 121.1(5) . .
O5 C39 C38 122.9(5) . .
O6 C39 C38 116.0(5) . .
N7 C40 C41 123.1(6) . .
N7 C40 H40 118.5 . .
C41 C40 H40 118.5 . .
C42 C41 C40 118.5(6) . .
C42 C41 H41 120.7 . .
C40 C41 H41 120.7 . .
C41 C42 C43 119.2(6) . .
C41 C42 H42 120.4 . .
C43 C42 H42 120.4 . .
C42 C43 C44 119.9(6) . .
C42 C43 H43 120.1 . .
C44 C43 H43 120.1 . .
N7 C44 C43 121.5(5) . .
N7 C44 C45 114.4(5) . .
C43 C44 C45 124.0(5) . .
N8 C45 C44 117.5(5) . .
N8 C45 H45 121.2 . .
C44 C45 H45 121.2 . .
C47 C46 C51 119.8(5) . .
C47 C46 N8 120.9(5) . .
C51 C46 N8 119.3(4) . .
C48 C47 C46 120.0(5) . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C49 120.9(5) . .
C47 C48 H48 119.5 . .
C49 C48 H48 119.5 . .
C48 C49 C50 119.9(5) . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C49 C50 C51 121.3(5) . .
C49 C50 H50 119.4 . .
C51 C50 H50 119.4 . .
C50 C51 C46 118.0(5) . .
C50 C51 C52 118.7(5) . .
C46 C51 C52 123.3(5) . .
O7 C52 O8 120.4(4) . .
O7 C52 C51 123.8(5) . .
O8 C52 C51 115.8(5) . .
O14 N9 O15 121.2(6) . .
O14 N9 O13 119.3(6) . .
O15 N9 O13 119.4(6) . .
O18 N10 O16 121.3(6) . .
O18 N10 O17 118.5(6) . .
O16 N10 O17 120.1(6) . .
N11A N11A N11B 69.1(16) 2_655 2_655
N11A N11A N11B 59.1(14) 2_655 .
N11B N11A N11B 74.7(19) 2_655 .
N11A N11A O19A 65.6(9) 2_655 .
N11B N11A O19A 119.0(17) 2_655 .
N11B N11A O19A 111.6(14) . .
N11A N11A O21 126(2) 2_655 .
N11B N11A O21 63.9(8) 2_655 .
N11B N11A O21 126.2(16) . .
O19A N11A O21 117.8(14) . .
N11A N11A O20 113(2) 2_655 .
N11B N11A O20 121.9(18) 2_655 .
N11B N11A O20 62.0(8) . .
O19A N11A O20 112.2(13) . .
O21 N11A O20 113.5(13) . .
N11A N11A O19B 73.9(5) 2_655 .
N11B N11A O19B 40.1(10) 2_655 .
N11B N11A O19B 41.1(8) . .
O19A N11A O19B 139.6(13) . .
O21 N11A O19B 85.9(10) . .
O20 N11A O19B 82.8(10) . .
N11A N11B N11A 51.8(17) 2_655 .
N11A N11B O19B 104.0(17) 2_655 .
N11A N11B O19B 98.3(16) . .
N11A N11B O21 62.9(8) 2_655 2_655
N11A N11B O21 110.0(16) . 2_655
O19B N11B O21 120.4(12) . 2_655
N11A N11B O20 105.3(18) 2_655 .
N11A N11B O20 60.9(8) . .
O19B N11B O20 114.2(11) . .
O21 N11B O20 125.4(12) 2_655 .
N11A N11B N11B 55.8(13) 2_655 2_655
N11A N11B N11B 49.4(11) . 2_655
O19B N11B N11B 54.7(9) . 2_655
O21 N11B N11B 110.1(15) 2_655 2_655
O20 N11B N11B 101.0(14) . 2_655
N11A O19A N11A 48.7(18) . 2_655
N11B O19B N11B 70.5(18) 2_655 .
N11B O19B N11A 35.9(10) 2_655 .
N11B O19B N11A 40.6(10) . .
N11B O19B N11A 40.6(10) 2_655 2_655
N11B O19B N11A 35.9(10) . 2_655
N11A O19B N11A 32.1(10) . 2_655
N11A O20 N11B 57.1(12) . .
N11A O21 N11B 53.2(11) . 2_655
O24 N12A N12A 106.6(16) . 2_655
O24 N12A O22A 117.8(12) . .
N12A N12A O22A 60.3(9) 2_655 .
O24 N12A O23 116.7(13) . .
N12A N12A O23 111.4(16) 2_655 .
O22A N12A O23 124.7(12) . .
O24 N12A N12B 57.4(8) . .
N12A N12A N12B 62.3(12) 2_655 .
O22A N12A N12B 116.1(16) . .
O23 N12A N12B 100.3(16) . .
O24 N12A N12B 103.2(14) . 2_655
N12A N12A N12B 62.1(10) 2_655 2_655
O22A N12A N12B 115.9(15) . 2_655
O23 N12A N12B 58.1(8) . 2_655
N12B N12A N12B 51.4(14) . 2_655
N12B N12B O22B 61.7(9) 2_655 .
N12B N12B O24 114.2(17) 2_655 .
O22B N12B O24 127.1(13) . .
N12B N12B O23 110.6(18) 2_655 2_655
O22B N12B O23 119.5(12) . 2_655
O24 N12B O23 111.1(12) . 2_655
N12B N12B N12A 64.4(12) 2_655 .
O22B N12B N12A 118.3(15) . .
O24 N12B N12A 56.8(7) . .
O23 N12B N12A 105.5(16) 2_655 .
N12B N12B N12A 64.2(11) 2_655 2_655
O22B N12B N12A 118.1(14) . 2_655
O24 N12B N12A 100.8(14) . 2_655
O23 N12B N12A 57.8(8) 2_655 2_655
N12A N12B N12A 55.6(15) . 2_655
N12A O22A N12A 59.5(17) 2_655 .
N12B O22B N12B 56.7(18) 2_655 .
N12A O23 N12B 64.1(13) . 2_655
N12A O24 N12B 65.8(12) . .
O26 N13 O25 121.9(13) . .
O26 N13 O25 124.0(12) . 5_666
O25 N13 O25 113.5(10) . 5_666
O26 N13 N13 173(2) . 5_666
O25 N13 N13 58.0(6) . 5_666
O25 N13 N13 55.5(7) 5_666 5_666
N13 O25 N13 66.5(10) . 5_666
O29 O26 N13 153(4) . .
O29 O26 H291 16.4 . .
N13 O26 H291 137.3 . .
O29 O26 H292 40.4 . .
N13 O26 H292 160.3 . .
H291 O26 H292 56.8 . .
O28 N14 O27 123.0(13) . .
O28 N14 O27 123.1(11) . 5_566
O27 N14 O27 113.1(10) . 5_566
O28 N14 N14 172(2) . 5_566
O27 N14 N14 57.8(6) . 5_566
O27 N14 N14 55.2(7) 5_566 5_566
N14 O27 N14 66.9(10) . 5_566
O30 O28 N14 158(4) . .
O30 O28 H301 22.1 . .
N14 O28 H301 178.6 . .
O30 O28 H302 34.8 . .
N14 O28 H302 123.7 . .
H301 O28 H302 56.8 . .
O26 O29 H291 149.5 . .
O26 O29 H292 105.7 . .
H291 O29 H292 104.6 . .
O28 O30 H301 139.2 . .
O28 O30 H302 116.1 . .
H301 O30 H302 104.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O8 1.931(3) .
Cu1 O1 1.956(4) .
Cu1 N2 1.969(4) .
Cu1 N1 2.015(4) .
Cu1 O9 2.188(4) .
Cu2 O2 1.933(3) .
Cu2 O3 1.952(3) .
Cu2 N4 1.974(4) .
Cu2 N3 2.016(4) .
Cu2 O10 2.181(4) .
Cu3 O4 1.929(3) .
Cu3 O5 1.946(4) .
Cu3 N6 1.975(4) .
Cu3 N5 2.015(4) .
Cu3 O11 2.166(4) .
Cu4 O6 1.932(3) .
Cu4 O7 1.945(3) .
Cu4 N8 1.969(4) .
Cu4 N7 2.006(4) .
Cu4 O12 2.172(4) .
O1 C13 1.253(6) .
O2 C13 1.256(6) .
O3 C26 1.246(6) .
O4 C26 1.262(6) .
O5 C39 1.253(6) .
O6 C39 1.263(6) .
O7 C52 1.249(6) .
O8 C52 1.278(6) .
O9 H91 0.8201 .
O9 H92 0.8203 .
O10 H101 0.8197 .
O10 H102 0.8201 .
O11 H111 0.8196 .
O11 H112 0.8277 .
O12 H121 0.8168 .
O12 H122 0.8308 .
N1 C1 1.328(7) .
N1 C5 1.344(6) .
N2 C6 1.280(6) .
N2 C7 1.420(6) .
N3 C14 1.322(7) .
N3 C18 1.358(7) .
N4 C19 1.282(6) .
N4 C20 1.429(6) .
N5 C27 1.322(7) .
N5 C31 1.347(7) .
N6 C32 1.280(6) .
N6 C33 1.422(6) .
N7 C40 1.332(7) .
N7 C44 1.352(7) .
N8 C45 1.279(6) .
N8 C46 1.433(6) .
C1 C2 1.378(8) .
C1 H1 0.9300 .
C2 C3 1.378(9) .
C2 H2 0.9300 .
C3 C4 1.379(8) .
C3 H3 0.9300 .
C4 C5 1.394(7) .
C4 H4 0.9300 .
C5 C6 1.447(7) .
C6 H6 0.9300 .
C7 C8 1.389(7) .
C7 C12 1.400(7) .
C8 C9 1.378(7) .
C8 H8 0.9300 .
C9 C10 1.356(8) .
C9 H9 0.9300 .
C10 C11 1.387(8) .
C10 H10 0.9300 .
C11 C12 1.403(7) .
C11 H11 0.9300 .
C12 C13 1.502(7) .
C14 C15 1.395(8) .
C14 H14 0.9300 .
C15 C16 1.379(9) .
C15 H15 0.9300 .
C16 C17 1.366(9) .
C16 H16 0.9300 .
C17 C18 1.370(7) .
C17 H17 0.9300 .
C18 C19 1.449(7) .
C19 H19 0.9300 .
C20 C21 1.385(7) .
C20 C25 1.410(7) .
C21 C22 1.371(8) .
C21 H21 0.9300 .
C22 C23 1.370(8) .
C22 H22 0.9300 .
C23 C24 1.378(8) .
C23 H23 0.9300 .
C24 C25 1.390(7) .
C24 H24 0.9300 .
C25 C26 1.496(7) .
C27 C28 1.397(9) .
C27 H27 0.9300 .
C28 C29 1.342(9) .
C28 H28 0.9300 .
C29 C30 1.375(8) .
C29 H29 0.9300 .
C30 C31 1.375(7) .
C30 H30 0.9300 .
C31 C32 1.457(7) .
C32 H32 0.9300 .
C33 C34 1.396(7) .
C33 C38 1.407(7) .
C34 C35 1.376(7) .
C34 H34 0.9300 .
C35 C36 1.368(7) .
C35 H35 0.9300 .
C36 C37 1.376(7) .
C36 H36 0.9300 .
C37 C38 1.391(7) .
C37 H37 0.9300 .
C38 C39 1.499(7) .
C40 C41 1.395(9) .
C40 H40 0.9300 .
C41 C42 1.360(9) .
C41 H41 0.9300 .
C42 C43 1.371(8) .
C42 H42 0.9300 .
C43 C44 1.384(8) .
C43 H43 0.9300 .
C44 C45 1.446(7) .
C45 H45 0.9300 .
C46 C47 1.390(6) .
C46 C51 1.417(7) .
C47 C48 1.365(7) .
C47 H47 0.9300 .
C48 C49 1.366(8) .
C48 H48 0.9300 .
C49 C50 1.379(7) .
C49 H49 0.9300 .
C50 C51 1.380(7) .
C50 H50 0.9300 .
C51 C52 1.497(7) .
N9 O14 1.212(6) .
N9 O15 1.224(6) .
N9 O13 1.249(6) .
N10 O18 1.206(7) .
N10 O16 1.216(7) .
N10 O17 1.243(6) .
N11A N11A 1.00(3) 2_655
N11A N11B 1.09(2) 2_655
N11A N11B 1.19(2) .
N11A O19A 1.213(9) .
N11A O21 1.215(9) .
N11A O20 1.238(10) .
N11A O19B 1.81(2) .
N11B N11A 1.09(2) 2_655
N11B O19B 1.202(9) .
N11B O21 1.225(9) 2_655
N11B O20 1.252(9) .
N11B N11B 1.39(3) 2_655
O19A N11A 1.213(9) 2_655
O19B N11B 1.202(9) 2_655
O19B N11A 1.81(2) 2_655
O21 N11B 1.225(9) 2_655
N12A O24 1.194(9) .
N12A N12A 1.22(3) 2_655
N12A O22A 1.225(9) .
N12A O23 1.227(9) .
N12A N12B 1.30(2) .
N12A N12B 1.30(2) 2_655
N12B N12B 1.13(3) 2_655
N12B O22B 1.189(9) .
N12B O24 1.203(9) .
N12B O23 1.231(9) 2_655
N12B N12A 1.30(2) 2_655
O22A N12A 1.225(9) 2_655
O22B N12B 1.189(9) 2_655
O23 N12B 1.231(9) 2_655
N13 O26 1.226(9) .
N13 O25 1.256(8) .
N13 O25 1.293(9) 5_666
N13 N13 1.40(2) 5_666
O25 N13 1.293(9) 5_666
O26 O29 0.70(2) .
O26 H291 1.4707 .
O26 H292 1.2172 .
N14 O28 1.218(9) .
N14 O27 1.259(8) .
N14 O27 1.297(9) 5_566
N14 N14 1.41(2) 5_566
O27 N14 1.297(9) 5_566
O28 O30 0.70(2) .
O28 H301 1.4250 .
O28 H302 1.2913 .
O29 H291 0.8198 .
O29 H292 0.8200 .
O30 H301 0.8199 .
O30 H302 0.8201 .
