#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:10:25 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258824 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705374.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_7705374
loop_
_publ_author_name
'Roy, Manasi'
'Pal, Arun K.'
'Adhikary, Amit'
'Datta, Ayan'
'Mondal, Raju'
_publ_section_title
;
 Paradoxical design of a serendipitous pyrazolate bridging mode: a
 pragmatic strategy for inducing ineluctable ferromagnetic coupling.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13704
_journal_page_last               13716
_journal_paper_doi               10.1039/d0dt02468f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C106 H104 Cu5 N18 O30'
_chemical_formula_weight         2427.77
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2019-07-01 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                96.56(3)
_cell_angle_beta                 90.82(3)
_cell_angle_gamma                103.37(3)
_cell_formula_units_Z            1
_cell_length_a                   9.968(8)
_cell_length_b                   11.307(9)
_cell_length_c                   24.796(19)
_cell_measurement_reflns_used    1128
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.22
_cell_volume                     2699(4)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w 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  0.2322
_diffrn_reflns_av_sigmaI/netI    0.2681
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34099
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), wR2(int)= 0.1116 before correction'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1251
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.034
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         10471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.2587
_refine_ls_R_factor_gt           0.1264
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2640
_refine_ls_wR_factor_ref         0.3007
_reflns_number_gt                4251
_reflns_number_total             10471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt02468f2.cif
_cod_data_source_block           mr011215_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705371--7705375.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7705374
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.66348(15) 0.52075(13) 0.17065(5) 0.0266(4) Uani 1 1 d . . .
Cu2 Cu 0.66106(16) 0.57135(12) 0.32797(5) 0.0263(4) Uani 1 1 d . . .
Cu3 Cu 0.0000 0.0000 0.0000 0.0387(6) Uani 1 2 d S . .
O1SS O -0.0284(10) -0.1362(8) 0.0481(3) 0.047(2) Uani 1 1 d . . .
H1SA H -0.0854 -0.1263 0.0706 0.070 Uiso 1 1 calc R . .
O1 O 0.7947(9) 0.8604(7) 0.1264(3) 0.034(2) Uani 1 1 d . . .
O2 O 0.7572(9) 0.6545(7) 0.1274(3) 0.033(2) Uani 1 1 d . . .
O3 O 0.1860(10) 0.6924(9) 0.3932(4) 0.053(3) Uani 1 1 d . . .
O4 O 0.2179(11) 0.8373(10) 0.4650(4) 0.063(3) Uani 1 1 d . . .
N1 N 0.6688(10) 0.6639(8) 0.2248(4) 0.026(2) Uani 1 1 d . . .
N2 N 0.6202(10) 0.6809(8) 0.2739(4) 0.027(2) Uani 1 1 d . . .
C1 C 0.2553(15) 0.7947(13) 0.4210(5) 0.039(3) Uani 1 1 d . . .
C2 C 0.3823(14) 0.8548(12) 0.3989(5) 0.036(3) Uani 1 1 d . . .
C3 C 0.4602(15) 0.9663(12) 0.4252(5) 0.041(4) Uani 1 1 d . . .
H3A H 0.4289 1.0011 0.4569 0.049 Uiso 1 1 calc R . .
C4 C 0.5817(16) 1.0251(12) 0.4051(5) 0.046(4) Uani 1 1 d . . .
H4A H 0.6277 1.1013 0.4225 0.055 Uiso 1 1 calc R . .
C5 C 0.6369(10) 0.9769(8) 0.3610(4) 0.012(2) Uiso 1 1 d . . .
H5A H 0.7216 1.0163 0.3489 0.014 Uiso 1 1 calc R . .
C6 C 0.5572(14) 0.8581(11) 0.3325(5) 0.033(3) Uani 1 1 d . . .
C7 C 0.4323(14) 0.7996(11) 0.3527(5) 0.036(3) Uani 1 1 d . . .
H7A H 0.3829 0.7244 0.3355 0.044 Uiso 1 1 calc R . .
C8 C 0.6141(12) 0.8013(10) 0.2829(5) 0.027(3) Uani 1 1 d . . .
C9 C 0.6622(13) 0.8632(11) 0.2383(4) 0.033(3) Uani 1 1 d . . .
H9A H 0.6695 0.9449 0.2336 0.040 Uiso 1 1 calc R . .
C10 C 0.6955(13) 0.7718(10) 0.2032(5) 0.032(3) Uani 1 1 d . . .
C11 C 0.7533(11) 0.7614(11) 0.1483(5) 0.026(3) Uani 1 1 d . . .
O1' O 0.7580(8) 0.4719(7) 0.3734(3) 0.0288(19) Uani 1 1 d . . .
O2' O 0.8070(10) 0.2852(8) 0.3697(3) 0.045(2) Uani 1 1 d . . .
O3' O 0.1945(9) 0.0417(8) 0.0206(3) 0.041(2) Uani 1 1 d . . .
O4' O 0.1326(9) 0.1474(8) 0.0942(3) 0.042(2) Uani 1 1 d . . .
N1' N 0.6112(10) 0.3916(8) 0.2219(4) 0.029(2) Uani 1 1 d . . .
N2' N 0.6645(10) 0.4329(9) 0.2731(4) 0.028(2) Uani 1 1 d . . .
C1' C 0.2225(13) 0.1056(11) 0.0680(5) 0.034(3) Uani 1 1 d . . .
C2' C 0.3622(14) 0.1146(10) 0.0904(5) 0.033(3) Uani 1 1 d . . .
C3' C 0.4118(13) 0.1910(10) 0.1388(4) 0.027(3) Uani 1 1 d . . .
H3'A H 0.3585 0.2404 0.1559 0.033 Uiso 1 1 calc R . .
C4' C 0.5433(14) 0.1920(11) 0.1613(5) 0.034(3) Uani 1 1 d . . .
C5' C 0.6255(12) 0.1108(9) 0.1352(4) 0.023(3) Uani 1 1 d . . .
H5'A H 0.7108 0.1074 0.1498 0.028 Uiso 1 1 calc R . .
C6' C 0.5691(13) 0.0412(11) 0.0887(5) 0.032(3) Uani 1 1 d . . .
H6'A H 0.6194 -0.0102 0.0710 0.038 Uiso 1 1 calc R . .
C7' C 0.4463(13) 0.0411(10) 0.0665(4) 0.027(3) Uani 1 1 d . . .
H7'A H 0.4157 -0.0091 0.0342 0.033 Uiso 1 1 calc R . .
C8' C 0.6003(12) 0.2699(10) 0.2130(4) 0.027(3) Uani 1 1 d . . .
C9' C 0.6486(13) 0.2303(10) 0.2583(5) 0.033(3) Uani 1 1 d . . .
H9'A H 0.6525 0.1508 0.2633 0.040 Uiso 1 1 calc R . .
C10' C 0.6907(13) 0.3371(10) 0.2954(5) 0.032(3) Uani 1 1 d . . .
C11' C 0.7552(14) 0.3639(12) 0.3500(5) 0.041(3) Uani 1 1 d . . .
N1A N 0.7215(10) 0.4082(8) 0.1118(4) 0.030(2) Uani 1 1 d . . .
N2A N 0.4763(10) 0.4790(8) 0.1148(4) 0.032(2) Uani 1 1 d . . .
C1A C 0.8402(13) 0.3711(11) 0.1126(5) 0.032(3) Uani 1 1 d . . .
C2A C 0.8774(15) 0.3009(11) 0.0665(6) 0.044(4) Uani 1 1 d . . .
H2AA H 0.9598 0.2758 0.0668 0.053 Uiso 1 1 calc R . .
C3A C 0.7893(17) 0.2708(13) 0.0212(6) 0.057(5) Uani 1 1 d . . .
H3AA H 0.8137 0.2263 -0.0095 0.069 Uiso 1 1 calc R . .
C4A C 0.6633(15) 0.3061(11) 0.0204(5) 0.039(3) Uani 1 1 d . . .
C5A C 0.565(2) 0.2729(13) -0.0245(5) 0.064(5) Uani 1 1 d . . .
H5AA H 0.5861 0.2301 -0.0564 0.076 Uiso 1 1 calc R . .
C6A C 0.438(2) 0.3040(12) -0.0210(6) 0.060(5) Uani 1 1 d . . .
H6AA H 0.3730 0.2779 -0.0498 0.072 Uiso 1 1 calc R . .
C7A C 0.4066(15) 0.3739(12) 0.0249(5) 0.042(4) Uani 1 1 d . . .
C8A C 0.2791(17) 0.4108(16) 0.0299(8) 0.068(4) Uani 1 1 d . . .
H8AA H 0.2121 0.3873 0.0018 0.081 Uiso 1 1 calc R . .
C9A C 0.2561(14) 0.4788(14) 0.0747(7) 0.054(4) Uani 1 1 d . . .
H9AA H 0.1734 0.5035 0.0773 0.065 Uiso 1 1 calc R . .
C10A C 0.3558(15) 0.5142(12) 0.1186(6) 0.045(4) Uani 1 1 d . . .
C11A C 0.3336(15) 0.5914(14) 0.1711(6) 0.055(4) Uani 1 1 d . . .
H11A H 0.4130 0.6045 0.1954 0.083 Uiso 1 1 calc R . .
H11B H 0.2535 0.5491 0.1881 0.083 Uiso 1 1 calc R . .
H11C H 0.3203 0.6689 0.1629 0.083 Uiso 1 1 calc R . .
C12A C 0.9297(16) 0.4089(13) 0.1627(5) 0.053(4) Uani 1 1 d . . .
H12A H 0.8864 0.4555 0.1889 0.080 Uiso 1 1 calc R . .
H12B H 1.0172 0.4582 0.1543 0.080 Uiso 1 1 calc R . .
H12C H 0.9436 0.3375 0.1774 0.080 Uiso 1 1 calc R . .
C13A C 0.6324(13) 0.3765(10) 0.0680(4) 0.028(3) Uani 1 1 d . . .
C14A C 0.5014(13) 0.4126(11) 0.0700(5) 0.033(3) Uani 1 1 d . . .
N1B N 0.7130(11) 0.7032(8) 0.3917(4) 0.032(3) Uani 1 1 d . . .
N2B N 0.4765(11) 0.5244(9) 0.3767(4) 0.032(2) Uani 1 1 d . . .
C1B C 0.8286(14) 0.7873(11) 0.3972(5) 0.036(3) Uani 1 1 d . . .
C2B C 0.8659(16) 0.8663(13) 0.4467(5) 0.047(4) Uani 1 1 d . . .
H2BA H 0.9478 0.9264 0.4503 0.056 Uiso 1 1 calc R . .
C3B C 0.7781(16) 0.8518(13) 0.4891(6) 0.052(4) Uani 1 1 d . . .
H3BA H 0.8003 0.9036 0.5215 0.062 Uiso 1 1 calc R . .
C4B C 0.6586(16) 0.7619(12) 0.4840(5) 0.041(4) Uani 1 1 d . . .
C5B C 0.5602(16) 0.7396(13) 0.5255(5) 0.043(4) Uani 1 1 d . . .
H5BA H 0.5809 0.7866 0.5592 0.051 Uiso 1 1 calc R . .
C6B C 0.4416(15) 0.6559(15) 0.5189(5) 0.047(4) Uani 1 1 d . . .
H6BA H 0.3819 0.6446 0.5473 0.057 Uiso 1 1 calc R . .
C7B C 0.4069(16) 0.5831(13) 0.4668(6) 0.044(4) Uani 1 1 d . . .
C8B C 0.2845(18) 0.4912(16) 0.4564(6) 0.063(5) Uani 1 1 d . . .
H8BA H 0.2218 0.4774 0.4837 0.076 Uiso 1 1 calc R . .
C9B C 0.2560(16) 0.4219(13) 0.4069(7) 0.053(4) Uani 1 1 d . . .
H9BA H 0.1730 0.3637 0.4000 0.064 Uiso 1 1 calc R . .
C10B C 0.3559(14) 0.4405(11) 0.3660(5) 0.034(3) Uani 1 1 d . . .
C11B C 0.3342(14) 0.3641(12) 0.3117(6) 0.055(4) Uani 1 1 d . . .
H11D H 0.4123 0.3896 0.2900 0.083 Uiso 1 1 calc R . .
H11E H 0.2524 0.3742 0.2936 0.083 Uiso 1 1 calc R . .
H11F H 0.3238 0.2795 0.3166 0.083 Uiso 1 1 calc R . .
C12B C 0.9187(14) 0.7976(12) 0.3507(5) 0.041(3) Uani 1 1 d . . .
H12D H 0.8775 0.7368 0.3212 0.062 Uiso 1 1 calc R . .
H12E H 1.0070 0.7850 0.3611 0.062 Uiso 1 1 calc R . .
H12F H 0.9303 0.8776 0.3394 0.062 Uiso 1 1 calc R . .
C13B C 0.5010(14) 0.5948(12) 0.4253(5) 0.035(3) Uani 1 1 d . . .
C14B C 0.6245(14) 0.6868(12) 0.4344(5) 0.035(3) Uani 1 1 d . . .
O1S O 0.1793(12) 0.8296(10) 0.1165(4) 0.065(3) Uani 1 1 d . . .
N1S N 0.2031(13) 0.8901(11) 0.2087(5) 0.055(3) Uani 1 1 d . . .
C1S C 0.061(2) 0.813(2) 0.2173(11) 0.141(11) Uani 1 1 d . . .
H1SB H 0.0271 0.7601 0.1846 0.211 Uiso 1 1 calc R . .
H1SC H -0.0001 0.8660 0.2265 0.211 Uiso 1 1 calc R . .
H1SD H 0.0668 0.7652 0.2464 0.211 Uiso 1 1 calc R . .
C2S C 0.267(3) 0.973(2) 0.2545(8) 0.119(8) Uani 1 1 d . . .
H2SA H 0.3570 1.0169 0.2452 0.179 Uiso 1 1 calc R . .
H2SB H 0.2770 0.9282 0.2843 0.179 Uiso 1 1 calc R . .
H2SC H 0.2117 1.0302 0.2647 0.179 Uiso 1 1 calc R . .
C3S C 0.234(3) 0.888(2) 0.1593(9) 0.116(9) Uani 1 1 d . . .
O1W O 0.0949(14) 0.1045(9) 0.3874(5) 0.083(4) Uani 1 1 d . . .
O2W O 0.9573(13) 0.1381(13) 0.2941(4) 0.091(4) Uani 1 1 d . . .
O3W O 0.9594(11) 0.2664(9) 0.4604(4) 0.063(3) Uani 1 1 d . . .
O4W O 0.9808(9) 0.5672(9) 0.4426(4) 0.052(3) Uani 1 1 d . . .
O5W O -0.0440(11) 0.0875(8) 0.1804(4) 0.054(3) 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
_geom_angle_publ_flag
N1 Cu1 N1A 160.8(4) . . ?
N1 Cu1 O2 80.7(3) . . ?
N1A Cu1 O2 84.6(3) . . ?
N1 Cu1 N1' 96.8(3) . . ?
N1A Cu1 N1' 94.8(4) . . ?
O2 Cu1 N1' 167.4(4) . . ?
N1 Cu1 N2A 112.1(4) . . ?
N1A Cu1 N2A 80.4(4) . . ?
O2 Cu1 N2A 90.6(3) . . ?
N1' Cu1 N2A 101.8(4) . . ?
N2' Cu2 N1B 162.3(4) . . ?
N2' Cu2 N2 94.9(4) . . ?
N1B Cu2 N2 96.6(4) . . ?
N2' Cu2 O1' 80.5(3) . . ?
N1B Cu2 O1' 84.6(3) . . ?
N2 Cu2 O1' 163.3(4) . . ?
N2' Cu2 N2B 109.4(4) . . ?
N1B Cu2 N2B 79.8(4) . . ?
N2 Cu2 N2B 107.3(4) . . ?
O1' Cu2 N2B 89.3(3) . . ?
O3' Cu3 O3' 180.0 2 . ?
O3' Cu3 O1SS 90.7(4) 2 . ?
O3' Cu3 O1SS 89.3(4) . . ?
O3' Cu3 O1SS 89.3(4) 2 2 ?
O3' Cu3 O1SS 90.7(4) . 2 ?
O1SS Cu3 O1SS 179.999(1) . 2 ?
C11 O2 Cu1 113.9(7) . . ?
N2 N1 C10 109.0(9) . . ?
N2 N1 Cu1 135.1(7) . . ?
C10 N1 Cu1 113.4(7) . . ?
N1 N2 C8 106.9(9) . . ?
N1 N2 Cu2 116.2(7) . . ?
C8 N2 Cu2 128.7(8) . . ?
O4 C1 O3 123.0(13) . . ?
O4 C1 C2 120.4(13) . . ?
O3 C1 C2 116.6(11) . . ?
C7 C2 C3 119.4(13) . . ?
C7 C2 C1 120.3(12) . . ?
C3 C2 C1 120.2(11) . . ?
C4 C3 C2 121.3(12) . . ?
C5 C4 C3 122.5(12) . . ?
C4 C5 C6 117.3(11) . . ?
C7 C6 C5 119.9(10) . . ?
C7 C6 C8 120.9(11) . . ?
C5 C6 C8 119.2(11) . . ?
C2 C7 C6 119.5(12) . . ?
N2 C8 C9 110.9(9) . . ?
N2 C8 C6 124.6(10) . . ?
C9 C8 C6 124.5(10) . . ?
C10 C9 C8 102.2(10) . . ?
N1 C10 C9 111.1(11) . . ?
N1 C10 C11 112.5(10) . . ?
C9 C10 C11 136.4(11) . . ?
O2 C11 O1 125.8(10) . . ?
O2 C11 C10 116.6(10) . . ?
O1 C11 C10 117.6(10) . . ?
C11' O1' Cu2 113.3(8) . . ?
C1' O3' Cu3 113.2(8) . . ?
C8' N1' N2' 108.7(9) . . ?
C8' N1' Cu1 129.7(8) . . ?
N2' N1' Cu1 112.1(7) . . ?
C10' N2' N1' 107.8(9) . . ?
C10' N2' Cu2 112.1(8) . . ?
N1' N2' Cu2 136.9(7) . . ?
O4' C1' O3' 122.1(12) . . ?
O4' C1' C2' 123.2(12) . . ?
O3' C1' C2' 114.5(10) . . ?
C7' C2' C3' 117.9(12) . . ?
C7' C2' C1' 121.2(11) . . ?
C3' C2' C1' 120.8(11) . . ?
C2' C3' C4' 119.6(11) . . ?
C3' C4' C5' 120.2(10) . . ?
C3' C4' C8' 121.9(10) . . ?
C5' C4' C8' 117.9(11) . . ?
C6' C5' C4' 115.8(11) . . ?
C7' C6' C5' 124.6(12) . . ?
C6' C7' C2' 121.9(11) . . ?
N1' C8' C9' 109.7(9) . . ?
N1' C8' C4' 124.0(11) . . ?
C9' C8' C4' 126.2(10) . . ?
C8' C9' C10' 104.4(10) . . ?
N2' C10' C9' 109.4(11) . . ?
N2' C10' C11' 116.2(11) . . ?
C9' C10' C11' 134.4(11) . . ?
O2' C11' O1' 125.4(12) . . ?
O2' C11' C10' 120.1(12) . . ?
O1' C11' C10' 114.5(11) . . ?
C1A N1A C13A 121.2(10) . . ?
C1A N1A Cu1 125.1(8) . . ?
C13A N1A Cu1 113.6(8) . . ?
C14A N2A C10A 120.0(11) . . ?
C14A N2A Cu1 108.2(8) . . ?
C10A N2A Cu1 131.7(9) . . ?
N1A C1A C2A 120.5(12) . . ?
N1A C1A C12A 117.1(11) . . ?
C2A C1A C12A 122.4(12) . . ?
C3A C2A C1A 118.8(13) . . ?
C2A C3A C4A 121.2(13) . . ?
C3A C4A C13A 117.1(12) . . ?
C3A C4A C5A 123.7(14) . . ?
C13A C4A C5A 119.2(14) . . ?
C6A C5A C4A 120.5(14) . . ?
C5A C6A C7A 120.9(14) . . ?
C6A C7A C14A 121.0(14) . . ?
C6A C7A C8A 123.0(15) . . ?
C14A C7A C8A 115.9(14) . . ?
C9A C8A C7A 120.1(17) . . ?
C8A C9A C10A 121.0(15) . . ?
N2A C10A C9A 119.6(14) . . ?
N2A C10A C11A 117.4(12) . . ?
C9A C10A C11A 123.0(14) . . ?
N1A C13A C4A 121.2(12) . . ?
N1A C13A C14A 119.4(10) . . ?
C4A C13A C14A 119.4(11) . . ?
N2A C14A C7A 123.3(12) . . ?
N2A C14A C13A 117.8(11) . . ?
C7A C14A C13A 118.8(11) . . ?
C1B N1B C14B 120.9(11) . . ?
C1B N1B Cu2 124.6(8) . . ?
C14B N1B Cu2 113.8(9) . . ?
C10B N2B C13B 120.1(11) . . ?
C10B N2B Cu2 131.4(8) . . ?
C13B N2B Cu2 108.4(8) . . ?
N1B C1B C2B 121.0(12) . . ?
N1B C1B C12B 117.9(11) . . ?
C2B C1B C12B 121.1(13) . . ?
C3B C2B C1B 118.6(14) . . ?
C4B C3B C2B 120.6(13) . . ?
C3B C4B C14B 119.2(13) . . ?
C3B C4B C5B 124.9(13) . . ?
C14B C4B C5B 115.9(13) . . ?
C6B C5B C4B 124.0(12) . . ?
C5B C6B C7B 118.9(12) . . ?
C13B C7B C8B 116.8(13) . . ?
C13B C7B C6B 120.3(14) . . ?
C8B C7B C6B 122.7(13) . . ?
C9B C8B C7B 121.3(13) . . ?
C8B C9B C10B 118.8(14) . . ?
N2B C10B C9B 120.1(12) . . ?
N2B C10B C11B 118.1(11) . . ?
C9B C10B C11B 121.7(13) . . ?
N2B C13B C7B 122.7(13) . . ?
N2B C13B C14B 119.1(11) . . ?
C7B C13B C14B 118.1(12) . . ?
N1B C14B C4B 119.7(13) . . ?
N1B C14B C13B 117.7(11) . . ?
C4B C14B C13B 122.6(12) . . ?
C3S N1S C2S 128.8(19) . . ?
C3S N1S C1S 114.0(19) . . ?
C2S N1S C1S 115.6(17) . . ?
O1S C3S N1S 134(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.972(10) . ?
Cu1 N1A 2.006(9) . ?
Cu1 O2 2.015(8) . ?
Cu1 N1' 2.028(10) . ?
Cu1 N2A 2.235(10) . ?
Cu2 N2' 1.960(9) . ?
Cu2 N1B 2.018(9) . ?
Cu2 N2 2.024(10) . ?
Cu2 O1' 2.057(8) . ?
Cu2 N2B 2.210(10) . ?
Cu3 O3' 1.933(9) 2 ?
Cu3 O3' 1.933(9) . ?
Cu3 O1SS 2.025(9) . ?
Cu3 O1SS 2.025(9) 2 ?
O1 C11 1.286(13) . ?
O2 C11 1.269(13) . ?
O3 C1 1.313(16) . ?
O4 C1 1.240(14) . ?
N1 N2 1.327(12) . ?
N1 C10 1.360(13) . ?
N2 C8 1.369(13) . ?
C1 C2 1.440(18) . ?
C2 C7 1.396(15) . ?
C2 C3 1.401(18) . ?
C3 C4 1.370(19) . ?
C4 C5 1.347(15) . ?
C5 C6 1.486(15) . ?
C6 C7 1.396(18) . ?
C6 C8 1.502(15) . ?
C8 C9 1.409(16) . ?
C9 C10 1.377(15) . ?
C10 C11 1.488(16) . ?
O1' C11' 1.285(15) . ?
O2' C11' 1.266(15) . ?
O3' C1' 1.298(14) . ?
O4' C1' 1.261(13) . ?
N1' C8' 1.347(13) . ?
N1' N2' 1.356(12) . ?
N2' C10' 1.345(14) . ?
C1' C2' 1.469(18) . ?
C2' C7' 1.403(15) . ?
C2' C3' 1.408(16) . ?
C3' C4' 1.413(17) . ?
C4' C5' 1.469(16) . ?
C4' C8' 1.494(15) . ?
C5' C6' 1.355(15) . ?
C6' C7' 1.335(16) . ?
C8' C9' 1.376(16) . ?
C9' C10' 1.407(16) . ?
C10' C11' 1.460(17) . ?
N1A C1A 1.344(15) . ?
N1A C13A 1.354(14) . ?
N2A C14A 1.328(14) . ?
N2A C10A 1.351(17) . ?
C1A C2A 1.420(16) . ?
C1A C12A 1.481(18) . ?
C2A C3A 1.38(2) . ?
C3A C4A 1.40(2) . ?
C4A C13A 1.424(16) . ?
C4A C5A 1.43(2) . ?
C5A C6A 1.39(2) . ?
C6A C7A 1.39(2) . ?
C7A C14A 1.413(16) . ?
C7A C8A 1.43(2) . ?
C8A C9A 1.33(2) . ?
C9A C10A 1.421(19) . ?
C10A C11A 1.532(19) . ?
C13A C14A 1.456(17) . ?
N1B C1B 1.308(15) . ?
N1B C14B 1.389(15) . ?
N2B C10B 1.349(16) . ?
N2B C13B 1.353(15) . ?
C1B C2B 1.421(17) . ?
C1B C12B 1.471(17) . ?
C2B C3B 1.378(19) . ?
C3B C4B 1.370(19) . ?
C4B C14B 1.400(17) . ?
C4B C5B 1.435(18) . ?
C5B C6B 1.327(19) . ?
C6B C7B 1.441(19) . ?
C7B C13B 1.399(18) . ?
C7B C8B 1.41(2) . ?
C8B C9B 1.37(2) . ?
C9B C10B 1.431(18) . ?
C10B C11B 1.499(18) . ?
C13B C14B 1.412(18) . ?
O1S C3S 1.23(2) . ?
N1S C3S 1.27(2) . ?
N1S C2S 1.43(2) . ?
N1S C1S 1.51(2) . ?
