#------------------------------------------------------------------------------
#$Date: 2024-11-15 17:37:57 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/46/4304677.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_4304677
loop_
_publ_author_name
'Olha Sereda'
'Joan Ribas'
'Helen Stoeckli-Evans'
_publ_section_title
;
New 3D and Chiral 1D CuIICrIII Coordination Polymers Exhibiting
Ferromagnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5107
_journal_page_last               5113
_journal_paper_doi               10.1021/ic702234y
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C48 H84 Cr2 Cu3 N24 4.75(H2 O)'
_chemical_formula_sum            'C48 H93.5 Cr2 Cu3 N24 O4.75'
_chemical_formula_weight         1377.59
_space_group_IT_number           1
_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                104.594(5)
_cell_angle_beta                 98.425(6)
_cell_angle_gamma                97.440(5)
_cell_formula_units_Z            1
_cell_length_a                   8.5421(6)
_cell_length_b                   12.6379(9)
_cell_length_c                   16.1571(11)
_cell_measurement_reflns_used    22768
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      1.35
_cell_volume                     1644.3(2)
_computing_cell_refinement       'X-Area V1.26'
_computing_data_collection       'X-Area V1.26 (STOE, 2005)'
_computing_data_reduction        'X-RED32 V1.26 (STOE, 2005)'
_computing_molecular_graphics    'PLATON  (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22711
_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.6089
_exptl_absorpt_correction_T_min  0.3909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS in PLATON; Spek, 2003)'
_exptl_crystal_colour            dark_violet
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             723
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         11837
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0655P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                10507
_reflns_number_total             11837
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic702234y-file002.cif
_cod_data_source_block           cpd2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C48 H93.50 Cr2 Cu3 N24 O4.75'
_cod_database_code               4304677
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu Uani 0.64405(6) 0.85980(4) -0.02963(4) 1.000 0.0324(2) . .
Cu2 Cu Uani 1.16541(6) 0.87745(5) 0.48003(4) 1.000 0.0283(1) . .
Cr1 Cr Uani 0.69825(7) 1.01243(5) 0.30253(4) 1.000 0.0268(2) . .
Cr2 Cr Uani 0.63114(7) 0.73763(5) -0.35363(4) 1.000 0.0262(2) . .
N1 N Uani 0.8338(5) 0.9421(3) -0.0596(3) 1.000 0.0366(11) . .
N2 N Uani 0.5948(4) 1.0119(3) 0.0225(3) 1.000 0.0346(11) . .
N3 N Uani 0.6878(5) 0.7051(3) -0.0787(3) 1.000 0.0413(14) . .
N4 N Uani 0.4502(5) 0.7817(3) -0.0001(3) 1.000 0.0381(12) . .
N5 N Uani 0.7968(5) 0.8699(3) 0.1290(3) 1.000 0.0392(12) . .
N6 N Uani 0.8217(5) 1.2403(4) 0.2588(3) 1.000 0.0454(12) . .
N7 N Uani 0.3644(5) 0.9660(4) 0.1689(3) 1.000 0.0531(16) . .
N8 N Uani 0.5417(6) 1.1641(4) 0.4489(3) 1.000 0.0450(14) . .
N9 N Uani 0.5842(5) 0.7908(4) 0.3564(3) 1.000 0.0459(14) . .
N10 N Uani 1.0423(5) 1.0294(3) 0.4230(3) 1.000 0.0347(11) . .
N11 N Uani 0.9615(4) 0.7696(3) 0.4165(2) 1.000 0.0296(10) . .
N12 N Uani 1.2424(4) 0.8299(3) 0.3673(2) 1.000 0.0324(11) . .
N13 N Uani 1.3654(4) 0.9906(3) 0.5405(2) 1.000 0.0281(10) . .
N14 N Uani 1.0936(4) 0.9207(3) 0.5951(2) 1.000 0.0305(11) . .
N15 N Uani 1.2807(5) 0.7186(3) 0.5296(3) 1.000 0.0350(11) . .
N16 N Uani 0.7491(5) 0.9630(4) -0.4013(3) 1.000 0.0484(14) . .
N17 N Uani 0.7814(6) 0.5847(4) -0.5034(3) 1.000 0.0451(14) . .
N18 N Uani 0.9661(5) 0.7877(4) -0.2189(3) 1.000 0.0496(16) . .
N19 N Uani 0.5151(5) 0.5123(3) -0.3034(3) 1.000 0.0436(14) . .
N20 N Uani 0.5017(5) 0.8678(4) -0.1860(3) 1.000 0.0446(12) . .
C1 C Uani 0.8082(6) 1.0581(4) -0.0525(3) 1.000 0.0390(14) . .
C2 C Uani 0.9615(8) 1.1361(5) -0.0487(5) 1.000 0.064(2) . .
C3 C Uani 0.9218(10) 1.2536(5) -0.0407(4) 1.000 0.080(3) . .
C4 C Uani 0.8518(7) 1.2928(4) 0.0410(4) 1.000 0.0539(17) . .
C5 C Uani 0.7020(6) 1.2129(4) 0.0393(3) 1.000 0.0400(16) . .
C6 C Uani 0.7380(5) 1.0964(3) 0.0283(3) 1.000 0.0323(12) . .
C7 C Uani 0.4327(6) 0.6598(3) -0.0373(3) 1.000 0.0388(14) . .
C8 C Uani 0.6002(6) 0.6322(3) -0.0356(3) 1.000 0.0373(14) . .
C9 C Uani 0.5960(8) 0.5076(4) -0.0752(3) 1.000 0.0520(18) . .
C10 C Uani 0.4998(7) 0.4413(4) -0.0285(3) 1.000 0.0528(16) . .
C11 C Uani 0.3322(8) 0.4687(4) -0.0293(4) 1.000 0.062(2) . .
C12 C Uani 0.3380(7) 0.5919(4) 0.0097(4) 1.000 0.0550(19) . .
C13 C Uani 0.7706(5) 0.9202(4) 0.1940(3) 1.000 0.0325(14) . .
C14 C Uani 0.7766(6) 1.1582(4) 0.2714(3) 1.000 0.0338(14) . .
C15 C Uani 0.4787(6) 0.9853(4) 0.2187(3) 1.000 0.0365(14) . .
C16 C Uani 0.6023(5) 1.1093(4) 0.4007(3) 1.000 0.0323(12) . .
C17 C Uani 0.6248(5) 0.8703(4) 0.3371(3) 1.000 0.0365(16) . .
C18 C Uani 0.9217(5) 1.0261(3) 0.3812(3) 1.000 0.0279(11) . .
C19 C Uani 0.9671(5) 0.7349(3) 0.3222(3) 1.000 0.0289(11) . .
C20 C Uani 0.8525(6) 0.6296(4) 0.2708(3) 1.000 0.0357(14) . .
C21 C Uani 0.8705(6) 0.5980(4) 0.1767(3) 1.000 0.0437(14) . .
C22 C Uani 1.0408(6) 0.5841(4) 0.1684(3) 1.000 0.0470(17) . .
C23 C Uani 1.1600(6) 0.6916(4) 0.2203(3) 1.000 0.0430(17) . .
C24 C Uani 1.1385(5) 0.7239(3) 0.3144(3) 1.000 0.0306(12) . .
C25 C Uani 1.2297(5) 0.9909(3) 0.6627(2) 1.000 0.0286(11) . .
C26 C Uani 1.1770(6) 1.0605(4) 0.7413(3) 1.000 0.0389(12) . .
C27 C Uani 1.3228(6) 1.1344(4) 0.8072(3) 1.000 0.0453(16) . .
C28 C Uani 1.4238(6) 1.2053(4) 0.7640(3) 1.000 0.0423(12) . .
C29 C Uani 1.4756(6) 1.1332(4) 0.6848(3) 1.000 0.0362(12) . .
C30 C Uani 1.3274(4) 1.0629(3) 0.6203(2) 1.000 0.0281(11) . .
C31 C Uani 1.4063(5) 0.7222(3) 0.5699(3) 1.000 0.0297(11) . .
C32 C Uani 0.7249(5) 0.6411(4) -0.4524(3) 1.000 0.0332(12) . .
C33 C Uani 0.5569(5) 0.5933(4) -0.3197(3) 1.000 0.0332(14) . .
C34 C Uani 0.8498(5) 0.7654(4) -0.2703(3) 1.000 0.0357(14) . .
C35 C Uani 0.5451(5) 0.8242(4) -0.2473(3) 1.000 0.0313(14) . .
C36 C Uani 0.7056(5) 0.8821(4) -0.3853(3) 1.000 0.0342(14) . .
Cu3 Cu Uani 0.17172(7) 0.37356(4) 0.47730(4) 1.000 0.0282(1) . .
O1 O Uani 0.3807(4) 0.3071(3) 0.5597(2) 1.000 0.0393(10) . .
O2 O Uani -0.0393(4) 0.4436(3) 0.3961(3) 1.000 0.0435(11) . .
N21 N Uani 0.1596(4) 0.4900(3) 0.5868(2) 1.000 0.0298(11) . .
N22 N Uani 0.0053(5) 0.2781(3) 0.5160(2) 1.000 0.0328(11) . .
N23 N Uani 0.3339(5) 0.4716(3) 0.4373(3) 1.000 0.0330(11) . .
N24 N Uani 0.1833(5) 0.2578(3) 0.3659(2) 1.000 0.0319(11) . .
C37 C Uani 0.3840(5) 0.4073(3) 0.3588(3) 1.000 0.0306(11) . .
C38 C Uani 0.4455(6) 0.4781(4) 0.3033(3) 1.000 0.0395(17) . .
C39 C Uani 0.4856(6) 0.4074(4) 0.2203(3) 1.000 0.0451(17) . .
C40 C Uani 0.3450(6) 0.3169(5) 0.1685(3) 1.000 0.0469(16) . .
C41 C Uani 0.2857(6) 0.2465(4) 0.2260(3) 1.000 0.0402(16) . .
C42 C Uani 0.2418(5) 0.3191(3) 0.3061(3) 1.000 0.0296(11) . .
C43 C Uani 0.0324(5) 0.4490(3) 0.6300(3) 1.000 0.0287(11) . .
C44 C Uani 0.0636(6) 0.5028(4) 0.7286(3) 1.000 0.0391(16) . .
C45 C Uani -0.0699(6) 0.4533(5) 0.7684(3) 1.000 0.0492(17) . .
C46 C Uani -0.0921(6) 0.3280(5) 0.7458(3) 1.000 0.0480(17) . .
C47 C Uani -0.1181(6) 0.2752(5) 0.6488(3) 1.000 0.0423(17) . .
C48 C Uani 0.0186(5) 0.3244(3) 0.6115(3) 1.000 0.0307(12) . .
O5 O Uani 0.0727(5) 0.8760(8) 0.0593(3) 0.750 0.096(3) . .
O3 O Uani 0.0254(7) 0.6958(5) 0.9343(4) 1.000 0.108(3) . .
O4 O Uani 0.2514(5) 0.9076(4) 0.9046(3) 1.000 0.0664(14) . .
H1 H Uiso 0.72820 1.05800 -0.10440 1.000 0.0470 calc R
H1A H Uiso 0.92590 0.94220 -0.02210 1.000 0.0440 calc R
H1B H Uiso 0.84510 0.90820 -0.11540 1.000 0.0440 calc R
H2 H Uiso 1.00590 1.11060 -0.10220 1.000 0.0760 calc R
H2A H Uiso 0.50690 1.02420 -0.01180 1.000 0.0420 calc R
H2B H Uiso 0.57180 1.01680 0.07710 1.000 0.0420 calc R
H2D H Uiso 1.04280 1.13720 0.00200 1.000 0.0760 calc R
H3 H Uiso 1.02070 1.30580 -0.03790 1.000 0.0950 calc R
H3A H Uiso 0.65200 0.68170 -0.13800 1.000 0.0490 calc R
H3B H Uiso 0.79620 0.70410 -0.06740 1.000 0.0490 calc R
H3D H Uiso 0.84350 1.25260 -0.09260 1.000 0.0950 calc R
H4 H Uiso 0.82480 1.36760 0.04480 1.000 0.0650 calc R
H4A H Uiso 0.45970 0.79820 0.05940 1.000 0.0460 calc R
H4B H Uiso 0.36010 0.80590 -0.02190 1.000 0.0460 calc R
H5 H Uiso 0.61690 1.21310 -0.00930 1.000 0.0480 calc R
H5A H Uiso 0.66200 1.23730 0.09430 1.000 0.0480 calc R
H5B H Uiso 0.93290 1.29840 0.09310 1.000 0.0650 calc R
H6A H Uiso 0.81950 1.09750 0.07980 1.000 0.0390 calc R
H7A H Uiso 0.37670 0.64020 -0.09940 1.000 0.0470 calc R
H8A H Uiso 0.65510 0.65200 0.02660 1.000 0.0450 calc R
H9A H Uiso 0.54690 0.48610 -0.13780 1.000 0.0620 calc R
H9B H Uiso 0.70690 0.49160 -0.07000 1.000 0.0620 calc R
H10A H Uiso 0.55600 0.45700 0.03250 1.000 0.0640 calc R
H10B H Uiso 0.49200 0.36110 -0.05680 1.000 0.0640 calc R
H11 H Uiso 0.27470 0.42640 0.00430 1.000 0.0750 calc R
H11A H Uiso 0.95290 0.70850 0.43780 1.000 0.0360 calc R
H11B H Uiso 0.87340 0.80300 0.42490 1.000 0.0360 calc R
H11D H Uiso 0.27200 0.44610 -0.09000 1.000 0.0750 calc R
H12 H Uiso 0.38850 0.61310 0.07210 1.000 0.0660 calc R
H12A H Uiso 1.23660 0.88340 0.33800 1.000 0.0390 calc R
H12B H Uiso 1.34760 0.82000 0.37770 1.000 0.0390 calc R
H12D H Uiso 0.22720 0.60810 0.00550 1.000 0.0660 calc R
H13A H Uiso 1.44900 0.95540 0.55500 1.000 0.0340 calc R
H13B H Uiso 1.39500 1.03240 0.50440 1.000 0.0340 calc R
H14A H Uiso 1.01010 0.95940 0.59040 1.000 0.0370 calc R
H14B H Uiso 1.05770 0.85800 0.61070 1.000 0.0370 calc R
H19A H Uiso 0.93920 0.79610 0.29690 1.000 0.0350 calc R
H20A H Uiso 0.87380 0.56850 0.29660 1.000 0.0430 calc R
H20B H Uiso 0.74070 0.64050 0.27430 1.000 0.0430 calc R
H21 H Uiso 0.79670 0.52760 0.14520 1.000 0.0520 calc R
H21D H Uiso 0.84030 0.65630 0.14960 1.000 0.0520 calc R
H22A H Uiso 1.05040 0.56670 0.10630 1.000 0.0560 calc R
H22B H Uiso 1.06790 0.52130 0.19070 1.000 0.0560 calc R
H23 H Uiso 1.27150 0.67940 0.21780 1.000 0.0510 calc R
H23D H Uiso 1.14080 0.75250 0.19390 1.000 0.0510 calc R
H24 H Uiso 1.16730 0.66390 0.34080 1.000 0.0370 calc R
H25A H Uiso 1.29890 0.94090 0.68290 1.000 0.0340 calc R
H26 H Uiso 1.10320 1.10770 0.72230 1.000 0.0470 calc R
H26A H Uiso 1.11800 1.01120 0.76960 1.000 0.0470 calc R
H26B H Uiso 1.28520 1.18330 0.85570 1.000 0.0540 calc R
H27B H Uiso 1.38970 1.08720 0.83160 1.000 0.0540 calc R
H28A H Uiso 1.52040 1.24840 0.80660 1.000 0.0510 calc R
H28B H Uiso 1.36070 1.25850 0.74550 1.000 0.0510 calc R
H29A H Uiso 1.53660 1.18120 0.65630 1.000 0.0440 calc R
H29B H Uiso 1.54640 1.08430 0.70360 1.000 0.0440 calc R
H30A H Uiso 1.25880 1.11450 0.60210 1.000 0.0340 calc R
H1WA H Uiso 0.440(6) 0.271(5) 0.525(3) 1.000 0.0590 . .
H1WB H Uiso 0.452(6) 0.358(4) 0.600(3) 1.000 0.0590 . .
H2WA H Uiso -0.097(8) 0.398(6) 0.351(4) 1.000 0.0650 . .
H2WB H Uiso -0.104(8) 0.475(6) 0.415(4) 1.000 0.0650 . .
H21A H Uiso 0.25700 0.50720 0.62430 1.000 0.0360 calc R
H21B H Uiso 0.13770 0.55350 0.57300 1.000 0.0360 calc R
H22 H Uiso -0.09590 0.27870 0.48740 1.000 0.0390 calc R
H22D H Uiso 0.02310 0.20600 0.50350 1.000 0.0390 calc R
H23A H Uiso 0.28920 0.52970 0.42510 1.000 0.0400 calc R
H23B H Uiso 0.42230 0.50060 0.48110 1.000 0.0400 calc R
H24A H Uiso 0.25280 0.21140 0.37770 1.000 0.0380 calc R
H24B H Uiso 0.08350 0.21570 0.34110 1.000 0.0380 calc R
H37A H Uiso 0.47220 0.36890 0.37790 1.000 0.0370 calc R
H38A H Uiso 0.54300 0.53110 0.33740 1.000 0.0480 calc R
H38B H Uiso 0.36290 0.52150 0.28780 1.000 0.0480 calc R
H39A H Uiso 0.51600 0.45570 0.18360 1.000 0.0540 calc R
H39B H Uiso 0.57910 0.37260 0.23570 1.000 0.0540 calc R
H40A H Uiso 0.37900 0.26880 0.11820 1.000 0.0560 calc R
H40B H Uiso 0.25630 0.35120 0.14590 1.000 0.0560 calc R
H41A H Uiso 0.19050 0.19090 0.19240 1.000 0.0480 calc R
H41B H Uiso 0.37100 0.20630 0.24380 1.000 0.0480 calc R
H42A H Uiso 0.15450 0.35780 0.28630 1.000 0.0350 calc R
H43A H Uiso -0.07200 0.46560 0.60390 1.000 0.0350 calc R
H44A H Uiso 0.16860 0.48990 0.75550 1.000 0.0470 calc R
H44B H Uiso 0.06740 0.58400 0.74040 1.000 0.0470 calc R
H45A H Uiso -0.04390 0.48400 0.83250 1.000 0.0590 calc R
H45B H Uiso -0.17210 0.47530 0.74720 1.000 0.0590 calc R
H46A H Uiso 0.00410 0.30610 0.77460 1.000 0.0580 calc R
H46B H Uiso -0.18580 0.29970 0.76850 1.000 0.0580 calc R
H47A H Uiso -0.22160 0.28850 0.62030 1.000 0.0500 calc R
H47B H Uiso -0.12260 0.19400 0.63710 1.000 0.0500 calc R
H48A H Uiso 0.12110 0.30880 0.64090 1.000 0.0370 calc R
H5WA H Uiso 0.12150 0.88760 0.01870 0.750 0.1440 . .
H5WB H Uiso 0.14880 0.89160 0.10350 0.750 0.1440 . .
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'
Cr Cr 0.3209 0.6236 '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'
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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 85.07(16) . . . yes
N1 Cu1 N3 97.11(17) . . . yes
N1 Cu1 N4 178.04(17) . . . yes
N1 Cu1 N5 93.97(16) . . . yes
N1 Cu1 N20 82.59(17) . . . yes
N2 Cu1 N3 177.66(17) . . . yes
N2 Cu1 N4 93.24(16) . . . yes
N2 Cu1 N5 87.17(16) . . . yes
N2 Cu1 N20 89.12(17) . . . yes
N3 Cu1 N4 84.59(17) . . . yes
N3 Cu1 N5 91.81(16) . . . yes
N3 Cu1 N20 92.01(17) . . . yes
N4 Cu1 N5 86.95(16) . . . yes
N4 Cu1 N20 96.39(16) . . . yes
N5 Cu1 N20 175.14(14) . . . yes
N10 Cu2 N11 87.88(14) . . . yes
N10 Cu2 N12 88.49(15) . . . yes
N10 Cu2 N13 89.35(14) . . . yes
N10 Cu2 N14 93.95(15) . . . yes
N10 Cu2 N15 177.09(14) . . . yes
N11 Cu2 N12 84.67(14) . . . yes
N11 Cu2 N13 177.20(15) . . . yes
N11 Cu2 N14 95.75(14) . . . yes
N11 Cu2 N15 89.69(14) . . . yes
N12 Cu2 N13 94.79(14) . . . yes
N12 Cu2 N14 177.53(15) . . . yes
N12 Cu2 N15 89.69(15) . . . yes
N13 Cu2 N14 84.91(14) . . . yes
N13 Cu2 N15 93.06(14) . . . yes
N14 Cu2 N15 87.89(15) . . . yes
N23 Cu3 N24 83.98(17) . . . yes
O2 Cu3 N22 91.05(15) . . . yes
O1 Cu3 O2 179.01(13) . . . yes
O1 Cu3 N21 89.75(13) . . . yes
O1 Cu3 N22 89.03(14) . . . yes
O1 Cu3 N23 92.53(15) . . . yes
O1 Cu3 N24 90.93(14) . . . yes
O2 Cu3 N21 89.28(14) . . . yes
N22 Cu3 N24 96.37(15) . . . yes
O2 Cu3 N23 87.39(15) . . . yes
O2 Cu3 N24 90.04(15) . . . yes
N21 Cu3 N22 84.13(14) . . . yes
N21 Cu3 N23 95.51(16) . . . yes
N21 Cu3 N24 179.16(15) . . . yes
N22 Cu3 N23 178.40(17) . . . yes
C13 Cr1 C15 83.98(18) . . . yes
C13 Cr1 C14 90.2(2) . . . yes
C13 Cr1 C16 172.70(18) . . . yes
C13 Cr1 C17 90.88(19) . . . yes
C13 Cr1 C18 92.00(18) . . . yes
C14 Cr1 C15 92.0(2) . . . yes
C14 Cr1 C16 87.3(2) . . . yes
C14 Cr1 C17 178.25(19) . . . yes
C14 Cr1 C18 90.87(18) . . . yes
C15 Cr1 C16 89.23(18) . . . yes
C15 Cr1 C17 89.52(19) . . . yes
C15 Cr1 C18 175.09(18) . . . yes
C16 Cr1 C17 91.75(19) . . . yes
C16 Cr1 C18 94.90(18) . . . yes
C17 Cr1 C18 87.72(17) . . . yes
C32 Cr2 C33 87.96(19) . . . yes
C32 Cr2 C34 89.85(18) . . . yes
C31 Cr2 C33 90.99(17) 1_454 . . yes
C32 Cr2 C35 174.3(2) . . . yes
C32 Cr2 C36 92.73(19) . . . yes
C31 Cr2 C32 94.96(18) 1_454 . . yes
C33 Cr2 C34 90.95(19) . . . yes
C33 Cr2 C35 87.54(19) . . . yes
C33 Cr2 C36 179.13(19) . . . yes
C31 Cr2 C34 174.89(18) 1_454 . . yes
C34 Cr2 C35 86.74(18) . . . yes
C34 Cr2 C36 88.53(19) . . . yes
C31 Cr2 C36 89.48(17) 1_454 . . yes
C35 Cr2 C36 91.73(19) . . . yes
C31 Cr2 C35 88.62(18) 1_454 . . yes
Cu3 O1 H1WB 117(3) . . . no
H1WA O1 H1WB 104(5) . . . no
Cu3 O1 H1WA 111(3) . . . no
H2WA O2 H2WB 100(7) . . . no
Cu3 O2 H2WA 117(5) . . . no
Cu3 O2 H2WB 127(5) . . . no
H5WA O5 H5WB 103.00 . . . no
Cu1 N1 C1 108.5(3) . . . yes
Cu1 N2 C6 108.5(3) . . . yes
Cu1 N3 C8 106.7(3) . . . yes
Cu1 N4 C7 110.4(3) . . . yes
Cu1 N5 C13 126.3(4) . . . yes
Cu2 N10 C18 131.3(3) . . . yes
Cu2 N11 C19 108.8(3) . . . yes
Cu2 N12 C24 108.1(3) . . . yes
Cu2 N13 C30 107.5(2) . . . yes
Cu2 N14 C25 109.7(2) . . . yes
Cu2 N15 C31 128.2(3) . . . yes
Cu1 N20 C35 120.3(4) . . . yes
Cu1 N1 H1B 110.00 . . . no
C1 N1 H1A 110.00 . . . no
Cu1 N1 H1A 110.00 . . . no
H1A N1 H1B 108.00 . . . no
C1 N1 H1B 110.00 . . . no
Cu1 N2 H2A 110.00 . . . no
C6 N2 H2A 110.00 . . . no
C6 N2 H2B 110.00 . . . no
H2A N2 H2B 108.00 . . . no
Cu1 N2 H2B 110.00 . . . no
C8 N3 H3B 110.00 . . . no
H3A N3 H3B 109.00 . . . no
Cu1 N3 H3A 110.00 . . . no
Cu1 N3 H3B 110.00 . . . no
C8 N3 H3A 110.00 . . . no
Cu1 N4 H4A 110.00 . . . no
Cu1 N4 H4B 110.00 . . . no
C7 N4 H4A 110.00 . . . no
H4A N4 H4B 108.00 . . . no
C7 N4 H4B 110.00 . . . no
Cu2 N11 H11B 110.00 . . . no
Cu2 N11 H11A 110.00 . . . no
C19 N11 H11A 110.00 . . . no
C19 N11 H11B 110.00 . . . no
H11A N11 H11B 108.00 . . . no
H12A N12 H12B 108.00 . . . no
C24 N12 H12B 110.00 . . . no
Cu2 N12 H12B 110.00 . . . no
C24 N12 H12A 110.00 . . . no
Cu2 N12 H12A 110.00 . . . no
C30 N13 H13B 110.00 . . . no
Cu2 N13 H13A 110.00 . . . no
C30 N13 H13A 110.00 . . . no
H13A N13 H13B 109.00 . . . no
Cu2 N13 H13B 110.00 . . . no
C25 N14 H14A 110.00 . . . no
H14A N14 H14B 108.00 . . . no
Cu2 N14 H14B 110.00 . . . no
Cu2 N14 H14A 110.00 . . . no
C25 N14 H14B 110.00 . . . no
Cu3 N21 C43 110.5(3) . . . yes
Cu3 N22 C48 107.7(3) . . . yes
Cu3 N23 C37 110.5(3) . . . yes
Cu3 N24 C42 106.9(3) . . . yes
H21A N21 H21B 108.00 . . . no
C43 N21 H21B 109.00 . . . no
Cu3 N21 H21B 110.00 . . . no
Cu3 N21 H21A 110.00 . . . no
C43 N21 H21A 110.00 . . . no
C48 N22 H22D 110.00 . . . no
C48 N22 H22 110.00 . . . no
H22 N22 H22D 108.00 . . . no
Cu3 N22 H22D 110.00 . . . no
Cu3 N22 H22 110.00 . . . no
C37 N23 H23B 110.00 . . . no
H23A N23 H23B 108.00 . . . no
C37 N23 H23A 110.00 . . . no
Cu3 N23 H23A 110.00 . . . no
Cu3 N23 H23B 110.00 . . . no
C42 N24 H24B 110.00 . . . no
H24A N24 H24B 109.00 . . . no
C42 N24 H24A 110.00 . . . no
Cu3 N24 H24A 110.00 . . . no
Cu3 N24 H24B 110.00 . . . no
C2 C1 C6 110.7(4) . . . no
N1 C1 C6 107.4(4) . . . yes
N1 C1 C2 112.8(5) . . . yes
C1 C2 C3 108.5(6) . . . no
C2 C3 C4 110.2(5) . . . no
C3 C4 C5 110.7(5) . . . no
C4 C5 C6 110.6(4) . . . no
N2 C6 C5 113.8(4) . . . yes
N2 C6 C1 107.5(4) . . . yes
C1 C6 C5 111.3(4) . . . no
C8 C7 C12 110.4(4) . . . no
N4 C7 C12 114.1(4) . . . yes
N4 C7 C8 107.3(4) . . . yes
C7 C8 C9 111.7(4) . . . no
N3 C8 C9 114.3(4) . . . yes
N3 C8 C7 107.4(4) . . . yes
C8 C9 C10 109.9(4) . . . no
C9 C10 C11 111.8(5) . . . no
C10 C11 C12 111.2(5) . . . no
C7 C12 C11 111.0(5) . . . no
Cr1 C13 N5 173.3(4) . . . yes
Cr1 C14 N6 176.5(4) . . . yes
Cr1 C15 N7 175.1(5) . . . yes
Cr1 C16 N8 174.3(4) . . . yes
Cr1 C17 N9 179.8(5) . . . yes
Cr1 C18 N10 177.5(4) . . . yes
N11 C19 C20 114.7(4) . . . yes
N11 C19 C24 107.3(4) . . . yes
C20 C19 C24 111.1(4) . . . no
C19 C20 C21 111.3(4) . . . no
C20 C21 C22 111.2(4) . . . no
C21 C22 C23 110.6(4) . . . no
C22 C23 C24 110.2(4) . . . no
N12 C24 C23 113.3(4) . . . yes
C19 C24 C23 112.1(4) . . . no
N12 C24 C19 107.5(3) . . . yes
C26 C25 C30 111.2(3) . . . no
N14 C25 C26 113.4(4) . . . yes
N14 C25 C30 107.7(3) . . . yes
C25 C26 C27 110.8(4) . . . no
C26 C27 C28 110.9(4) . . . no
C27 C28 C29 111.2(4) . . . no
C28 C29 C30 109.7(4) . . . no
N13 C30 C29 113.7(3) . . . yes
C25 C30 C29 110.8(3) . . . no
N13 C30 C25 108.5(3) . . . yes
Cr2 C31 N15 176.8(4) 1_656 . . yes
Cr2 C32 N17 175.8(4) . . . yes
Cr2 C33 N19 178.1(4) . . . yes
Cr2 C34 N18 173.9(4) . . . yes
Cr2 C35 N20 175.8(5) . . . yes
Cr2 C36 N16 178.6(4) . . . yes
C6 C1 H1 109.00 . . . no
C2 C1 H1 109.00 . . . no
N1 C1 H1 109.00 . . . no
C3 C2 H2D 110.00 . . . no
H2 C2 H2D 108.00 . . . no
C3 C2 H2 110.00 . . . no
C1 C2 H2 110.00 . . . no
C1 C2 H2D 110.00 . . . no
C4 C3 H3D 110.00 . . . no
C2 C3 H3D 110.00 . . . no
C2 C3 H3 110.00 . . . no
H3 C3 H3D 108.00 . . . no
C4 C3 H3 110.00 . . . no
C5 C4 H4 110.00 . . . no
C3 C4 H5B 110.00 . . . no
H4 C4 H5B 108.00 . . . no
C5 C4 H5B 110.00 . . . no
C3 C4 H4 109.00 . . . no
C4 C5 H5A 110.00 . . . no
C6 C5 H5 110.00 . . . no
C4 C5 H5 110.00 . . . no
H5 C5 H5A 108.00 . . . no
C6 C5 H5A 109.00 . . . no
C1 C6 H6A 108.00 . . . no
N2 C6 H6A 108.00 . . . no
C5 C6 H6A 108.00 . . . no
C12 C7 H7A 108.00 . . . no
N4 C7 H7A 108.00 . . . no
C8 C7 H7A 108.00 . . . no
C9 C8 H8A 108.00 . . . no
C7 C8 H8A 108.00 . . . no
N3 C8 H8A 108.00 . . . no
C10 C9 H9B 110.00 . . . no
C10 C9 H9A 110.00 . . . no
H9A C9 H9B 108.00 . . . no
C8 C9 H9B 110.00 . . . no
C8 C9 H9A 110.00 . . . no
C9 C10 H10A 109.00 . . . no
C11 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
C11 C10 H10B 109.00 . . . no
H10A C10 H10B 108.00 . . . no
C12 C11 H11D 109.00 . . . no
H11 C11 H11D 108.00 . . . no
C12 C11 H11 109.00 . . . no
C10 C11 H11 109.00 . . . no
C10 C11 H11D 109.00 . . . no
C7 C12 H12D 109.00 . . . no
C11 C12 H12 109.00 . . . no
C7 C12 H12 110.00 . . . no
C11 C12 H12D 109.00 . . . no
H12 C12 H12D 108.00 . . . no
C20 C19 H19A 108.00 . . . no
N11 C19 H19A 108.00 . . . no
C24 C19 H19A 108.00 . . . no
C21 C20 H20B 109.00 . . . no
C19 C20 H20B 109.00 . . . no
C19 C20 H20A 109.00 . . . no
H20A C20 H20B 108.00 . . . no
C21 C20 H20A 109.00 . . . no
C22 C21 H21D 109.00 . . . no
C22 C21 H21 109.00 . . . no
H21 C21 H21D 108.00 . . . no
C20 C21 H21D 109.00 . . . no
C20 C21 H21 109.00 . . . no
C21 C22 H22B 110.00 . . . no
C23 C22 H22B 110.00 . . . no
C21 C22 H22A 110.00 . . . no
H22A C22 H22B 108.00 . . . no
C23 C22 H22A 110.00 . . . no
C22 C23 H23 110.00 . . . no
C22 C23 H23D 110.00 . . . no
H23 C23 H23D 108.00 . . . no
C24 C23 H23D 110.00 . . . no
C24 C23 H23 110.00 . . . no
N12 C24 H24 108.00 . . . no
C23 C24 H24 108.00 . . . no
C19 C24 H24 108.00 . . . no
C30 C25 H25A 108.00 . . . no
C26 C25 H25A 108.00 . . . no
N14 C25 H25A 108.00 . . . no
C27 C26 H26 109.00 . . . no
C25 C26 H26A 110.00 . . . no
C27 C26 H26A 109.00 . . . no
H26 C26 H26A 108.00 . . . no
C25 C26 H26 109.00 . . . no
C28 C27 H27B 109.00 . . . no
C26 C27 H27B 109.00 . . . no
H26B C27 H27B 108.00 . . . no
C28 C27 H26B 109.00 . . . no
C26 C27 H26B 109.00 . . . no
H28A C28 H28B 108.00 . . . no
C29 C28 H28A 109.00 . . . no
C27 C28 H28A 109.00 . . . no
C29 C28 H28B 109.00 . . . no
C27 C28 H28B 109.00 . . . no
C30 C29 H29B 110.00 . . . no
H29A C29 H29B 108.00 . . . no
C28 C29 H29A 110.00 . . . no
C28 C29 H29B 110.00 . . . no
C30 C29 H29A 110.00 . . . no
N13 C30 H30A 108.00 . . . no
C25 C30 H30A 108.00 . . . no
C29 C30 H30A 108.00 . . . no
N23 C37 C38 113.6(4) . . . yes
C38 C37 C42 110.6(4) . . . no
N23 C37 C42 108.1(4) . . . yes
C37 C38 C39 111.6(4) . . . no
C38 C39 C40 112.2(4) . . . no
C39 C40 C41 110.5(4) . . . no
C40 C41 C42 110.6(4) . . . no
N24 C42 C41 114.4(4) . . . yes
C37 C42 C41 111.3(4) . . . no
N24 C42 C37 107.2(4) . . . yes
N21 C43 C44 113.3(4) . . . yes
C44 C43 C48 109.9(4) . . . no
N21 C43 C48 108.4(4) . . . yes
C43 C44 C45 109.9(4) . . . no
C44 C45 C46 112.3(4) . . . no
C45 C46 C47 112.3(5) . . . no
C46 C47 C48 109.9(4) . . . no
C43 C48 C47 111.4(4) . . . no
N22 C48 C43 107.5(3) . . . yes
N22 C48 C47 114.5(4) . . . yes
C38 C37 H37A 108.00 . . . no
C42 C37 H37A 108.00 . . . no
N23 C37 H37A 108.00 . . . no
C37 C38 H38B 109.00 . . . no
C39 C38 H38A 109.00 . . . no
C37 C38 H38A 109.00 . . . no
H38A C38 H38B 108.00 . . . no
C39 C38 H38B 109.00 . . . no
C38 C39 H39B 109.00 . . . no
C40 C39 H39A 109.00 . . . no
C38 C39 H39A 109.00 . . . no
H39A C39 H39B 108.00 . . . no
C40 C39 H39B 109.00 . . . no
C39 C40 H40A 110.00 . . . no
C41 C40 H40A 110.00 . . . no
C41 C40 H40B 110.00 . . . no
H40A C40 H40B 108.00 . . . no
C39 C40 H40B 110.00 . . . no
C40 C41 H41B 109.00 . . . no
C42 C41 H41A 110.00 . . . no
C40 C41 H41A 109.00 . . . no
H41A C41 H41B 108.00 . . . no
C42 C41 H41B 110.00 . . . no
C37 C42 H42A 108.00 . . . no
C41 C42 H42A 108.00 . . . no
N24 C42 H42A 108.00 . . . no
N21 C43 H43A 108.00 . . . no
C48 C43 H43A 108.00 . . . no
C44 C43 H43A 108.00 . . . no
C43 C44 H44A 110.00 . . . no
C45 C44 H44A 110.00 . . . no
C45 C44 H44B 110.00 . . . no
H44A C44 H44B 108.00 . . . no
C43 C44 H44B 110.00 . . . no
C44 C45 H45B 109.00 . . . no
C46 C45 H45A 109.00 . . . no
C44 C45 H45A 109.00 . . . no
H45A C45 H45B 108.00 . . . no
C46 C45 H45B 109.00 . . . no
C45 C46 H46B 109.00 . . . no
C47 C46 H46A 109.00 . . . no
C45 C46 H46A 109.00 . . . no
H46A C46 H46B 108.00 . . . no
C47 C46 H46B 109.00 . . . no
C46 C47 H47A 110.00 . . . no
C48 C47 H47A 110.00 . . . no
C48 C47 H47B 110.00 . . . no
H47A C47 H47B 108.00 . . . no
C46 C47 H47B 110.00 . . . no
C43 C48 H48A 108.00 . . . no
C47 C48 H48A 108.00 . . . no
N22 C48 H48A 108.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.998(4) . . yes
Cu1 N2 2.020(4) . . yes
Cu1 N3 2.021(4) . . yes
Cu1 N4 1.997(4) . . yes
Cu1 N5 2.665(5) . . yes
Cu1 N20 2.671(5) . . yes
Cu2 N10 2.603(4) . . yes
Cu2 N11 2.025(4) . . yes
Cu2 N12 2.003(3) . . yes
Cu2 N13 2.023(4) . . yes
Cu2 N14 2.010(3) . . yes
Cu2 N15 2.595(4) . . yes
Cu3 N23 2.023(4) . . yes
Cu3 N24 2.038(3) . . yes
Cu3 N21 2.022(3) . . yes
Cu3 O1 2.433(4) . . yes
Cu3 O2 2.462(4) . . yes
Cu3 N22 2.016(4) . . yes
Cr1 C15 2.080(5) . . yes
Cr1 C13 2.071(5) . . yes
Cr1 C14 2.084(5) . . yes
Cr1 C17 2.061(5) . . yes
Cr1 C18 2.093(4) . . yes
Cr1 C16 2.085(5) . . yes
Cr2 C35 2.078(5) . . yes
Cr2 C36 2.065(5) . . yes
Cr2 C32 2.079(5) . . yes
Cr2 C33 2.082(5) . . yes
Cr2 C34 2.069(5) . . yes
Cr2 C31 2.083(4) . 1_454 yes
O1 H1WB 0.88(5) . . no
O1 H1WA 0.89(5) . . no
O2 H2WA 0.85(6) . . no
O2 H2WB 0.78(7) . . no
O5 H5WB 0.8600 . . no
O5 H5WA 0.8600 . . no
N1 C1 1.489(7) . . yes
N2 C6 1.491(6) . . yes
N3 C8 1.480(6) . . yes
N4 C7 1.485(6) . . yes
N5 C13 1.152(6) . . yes
N6 C14 1.137(7) . . yes
N7 C15 1.127(7) . . yes
N8 C16 1.137(7) . . yes
N9 C17 1.152(7) . . yes
N10 C18 1.136(6) . . yes
N11 C19 1.485(6) . . yes
N12 C24 1.485(6) . . yes
N13 C30 1.486(5) . . yes
N14 C25 1.485(5) . . yes
N15 C31 1.160(6) . . yes
N16 C36 1.146(7) . . yes
N17 C32 1.153(7) . . yes
N18 C34 1.151(6) . . yes
N19 C33 1.146(7) . . yes
N20 C35 1.144(6) . . yes
N1 H1A 0.9200 . . no
N1 H1B 0.9200 . . no
N2 H2A 0.9200 . . no
N2 H2B 0.9200 . . no
N3 H3B 0.9200 . . no
N3 H3A 0.9200 . . no
N4 H4B 0.9200 . . no
N4 H4A 0.9200 . . no
N11 H11B 0.9200 . . no
N11 H11A 0.9200 . . no
N12 H12B 0.9200 . . no
N12 H12A 0.9200 . . no
N13 H13B 0.9200 . . no
N13 H13A 0.9200 . . no
N14 H14A 0.9200 . . no
N14 H14B 0.9200 . . no
N21 C43 1.482(6) . . yes
N22 C48 1.488(6) . . yes
N23 C37 1.477(6) . . yes
N24 C42 1.484(6) . . yes
N21 H21B 0.9200 . . no
N21 H21A 0.9200 . . no
N22 H22 0.9200 . . no
N22 H22D 0.9200 . . no
N23 H23A 0.9200 . . no
N23 H23B 0.9200 . . no
N24 H24A 0.9200 . . no
N24 H24B 0.9200 . . no
C1 C2 1.517(9) . . no
C1 C6 1.511(7) . . no
C2 C3 1.544(10) . . no
C3 C4 1.524(9) . . no
C4 C5 1.516(8) . . no
C5 C6 1.515(7) . . no
C7 C8 1.514(7) . . no
C7 C12 1.515(7) . . no
C8 C9 1.537(7) . . no
C9 C10 1.506(8) . . no
C10 C11 1.515(9) . . no
C11 C12 1.517(8) . . no
C19 C20 1.512(7) . . no
C19 C24 1.509(6) . . no
C20 C21 1.508(7) . . no
C21 C22 1.509(7) . . no
C22 C23 1.550(7) . . no
C23 C24 1.517(7) . . no
C25 C30 1.510(5) . . no
C25 C26 1.515(6) . . no
C26 C27 1.538(7) . . no
C27 C28 1.525(7) . . no
C28 C29 1.532(7) . . no
C29 C30 1.528(6) . . no
C1 H1 1.0000 . . no
C2 H2D 0.9900 . . no
C2 H2 0.9900 . . no
C3 H3D 0.9900 . . no
C3 H3 0.9900 . . no
C4 H4 0.9900 . . no
C4 H5B 0.9900 . . no
C5 H5 0.9900 . . no
C5 H5A 0.9900 . . no
C6 H6A 1.0000 . . no
C7 H7A 1.0000 . . no
C8 H8A 1.0000 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11D 0.9900 . . no
C11 H11 0.9900 . . no
C12 H12 0.9900 . . no
C12 H12D 0.9900 . . no
C19 H19A 1.0000 . . no
C20 H20B 0.9900 . . no
C20 H20A 0.9900 . . no
C21 H21 0.9900 . . no
C21 H21D 0.9900 . . no
C22 H22A 0.9900 . . no
C22 H22B 0.9900 . . no
C23 H23D 0.9900 . . no
C23 H23 0.9900 . . no
C24 H24 1.0000 . . no
C25 H25A 1.0000 . . no
C26 H26 0.9900 . . no
C26 H26A 0.9900 . . no
C27 H26B 0.9900 . . no
C27 H27B 0.9900 . . no
C28 H28A 0.9900 . . no
C28 H28B 0.9900 . . no
C29 H29A 0.9900 . . no
C29 H29B 0.9900 . . no
C30 H30A 1.0000 . . no
C37 C42 1.520(6) . . no
C37 C38 1.517(7) . . no
C38 C39 1.525(7) . . no
C39 C40 1.523(7) . . no
C40 C41 1.533(8) . . no
C41 C42 1.513(7) . . no
C43 C44 1.534(7) . . no
C43 C48 1.512(6) . . no
C44 C45 1.529(8) . . no
C45 C46 1.512(9) . . no
C46 C47 1.511(7) . . no
C47 C48 1.523(7) . . no
C37 H37A 1.0000 . . no
C38 H38A 0.9900 . . no
C38 H38B 0.9900 . . no
C39 H39B 0.9900 . . no
C39 H39A 0.9900 . . no
C40 H40B 0.9900 . . no
C40 H40A 0.9900 . . no
C41 H41B 0.9900 . . no
C41 H41A 0.9900 . . no
C42 H42A 1.0000 . . no
C43 H43A 1.0000 . . no
C44 H44B 0.9900 . . no
C44 H44A 0.9900 . . no
C45 H45B 0.9900 . . no
C45 H45A 0.9900 . . no
C46 H46B 0.9900 . . no
C46 H46A 0.9900 . . no
C47 H47A 0.9900 . . no
C47 H47B 0.9900 . . no
C48 H48A 1.0000 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1WA N8 0.89(5) 1.97(5) 2.846(6) 168(6) 1_545 yes
N1 H1A O5 0.92 2.08 2.942(8) 155 1_655 yes
N1 H1B N18 0.92 2.41 3.256(6) 153 . yes
O1 H1WB N19 0.88(5) 2.12(5) 2.921(6) 151(5) 1_556 yes
N2 H2A O4 0.92 2.46 3.173(6) 134 1_554 yes
N2 H2B N7 0.92 2.59 3.401(6) 147 . yes
O2 H2WA N6 0.85(6) 2.13(7) 2.915(7) 155(7) 1_445 yes
N3 H3B O3 0.92 1.97 2.881(8) 170 1_654 yes
O2 H2WB N17 0.78(7) 2.10(7) 2.853(6) 162(6) 1_456 yes
N4 H4B O4 0.92 2.16 2.992(6) 150 1_554 yes
O5 H5WA O4 0.86 2.34 3.194(7) 177 1_554 yes
O5 H5WB N7 0.86 1.97 2.756(7) 153 . yes
N11 H11A N17 0.92 2.46 3.268(6) 146 1_556 yes
N11 H11B N9 0.92 2.52 3.292(6) 141 . yes
N12 H12B N9 0.92 2.16 3.046(6) 161 1_655 yes
N13 H13A N16 0.92 2.54 3.363(6) 149 1_656 yes
N13 H13B N8 0.92 2.38 3.271(6) 162 1_655 yes
N14 H14A N16 0.92 2.26 3.065(6) 146 1_556 yes
N21 H21A N19 0.92 2.32 3.224(6) 166 1_556 yes
N21 H21B N15 0.92 2.58 3.335(6) 140 1_455 yes
N22 H22D N10 0.92 2.32 3.202(6) 160 1_445 yes
N23 H23A N15 0.92 2.57 3.224(6) 128 1_455 yes
N24 H24B N6 0.92 2.53 3.263(6) 137 1_445 yes
C12 H12D O3 0.99 2.47 3.332(9) 146 1_554 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 C1 -16.3(3) . . . . no
N3 Cu1 N1 C1 164.6(3) . . . . no
N5 Cu1 N1 C1 -103.1(3) . . . . no
N20 Cu1 N1 C1 73.5(3) . . . . no
N1 Cu1 N2 C6 -12.5(3) . . . . no
N4 Cu1 N2 C6 168.5(3) . . . . no
N5 Cu1 N2 C6 81.8(3) . . . . no
N20 Cu1 N2 C6 -95.1(3) . . . . no
N1 Cu1 N3 C8 158.9(3) . . . . no
N4 Cu1 N3 C8 -22.1(3) . . . . no
N5 Cu1 N3 C8 64.7(3) . . . . no
N20 Cu1 N3 C8 -118.3(3) . . . . no
N2 Cu1 N4 C7 174.4(3) . . . . no
N3 Cu1 N4 C7 -6.5(3) . . . . no
N5 Cu1 N4 C7 -98.7(3) . . . . no
N20 Cu1 N4 C7 84.9(3) . . . . no
N1 Cu1 N5 C13 111.6(5) . . . . no
N2 Cu1 N5 C13 26.8(5) . . . . no
N3 Cu1 N5 C13 -151.1(5) . . . . no
N4 Cu1 N5 C13 -66.6(5) . . . . no
N1 Cu1 N20 C35 63.3(5) . . . . no
N2 Cu1 N20 C35 148.5(5) . . . . no
N3 Cu1 N20 C35 -33.6(5) . . . . no
N4 Cu1 N20 C35 -118.4(5) . . . . no
N11 Cu2 N10 C18 0.9(5) . . . . no
N12 Cu2 N10 C18 85.6(5) . . . . no
N13 Cu2 N10 C18 -179.6(5) . . . . no
N14 Cu2 N10 C18 -94.7(5) . . . . no
N10 Cu2 N11 C19 77.4(3) . . . . no
N12 Cu2 N11 C19 -11.3(3) . . . . no
N14 Cu2 N11 C19 171.1(3) . . . . no
N15 Cu2 N11 C19 -101.1(3) . . . . no
N10 Cu2 N12 C24 -105.7(3) . . . . no
N11 Cu2 N12 C24 -17.7(3) . . . . no
N13 Cu2 N12 C24 165.1(3) . . . . no
N15 Cu2 N12 C24 72.0(3) . . . . no
N10 Cu2 N13 C30 76.8(3) . . . . no
N12 Cu2 N13 C30 165.2(2) . . . . no
N14 Cu2 N13 C30 -17.2(2) . . . . no
N15 Cu2 N13 C30 -104.8(3) . . . . no
N10 Cu2 N14 C25 -99.5(3) . . . . no
N11 Cu2 N14 C25 172.2(3) . . . . no
N13 Cu2 N14 C25 -10.5(3) . . . . no
N15 Cu2 N14 C25 82.7(3) . . . . no
N11 Cu2 N15 C31 177.6(5) . . . . no
N12 Cu2 N15 C31 92.9(5) . . . . no
N13 Cu2 N15 C31 -1.9(5) . . . . no
N14 Cu2 N15 C31 -86.7(5) . . . . no
N23 Cu3 N21 C43 173.6(3) . . . . no
O1 Cu3 N22 C48 67.3(3) . . . . no
O2 Cu3 N22 C48 -111.7(3) . . . . no
N21 Cu3 N22 C48 -22.5(3) . . . . no
N24 Cu3 N22 C48 158.2(3) . . . . no
O1 Cu3 N23 C37 84.9(3) . . . . no
O2 Cu3 N23 C37 -96.1(3) . . . . no
N21 Cu3 N23 C37 174.9(3) . . . . no
N24 Cu3 N23 C37 -5.8(3) . . . . no
O1 Cu3 N24 C42 -115.0(3) . . . . no
O2 Cu3 N24 C42 64.8(3) . . . . no
N22 Cu3 N24 C42 155.8(3) . . . . no
N23 Cu3 N24 C42 -22.6(3) . . . . no
N22 Cu3 N21 C43 -4.8(3) . . . . no
O1 Cu3 N21 C43 -93.9(3) . . . . no
O2 Cu3 N21 C43 86.3(3) . . . . no
Cu1 N1 C1 C2 163.8(4) . . . . no
Cu1 N1 C1 C6 41.6(4) . . . . no
Cu1 N2 C6 C5 162.0(3) . . . . no
Cu1 N2 C6 C1 38.3(4) . . . . no
Cu1 N3 C8 C7 46.0(4) . . . . no
Cu1 N3 C8 C9 170.4(4) . . . . no
Cu1 N4 C7 C8 33.3(4) . . . . no
Cu1 N4 C7 C12 155.9(4) . . . . no
Cu2 N11 C19 C24 37.6(4) . . . . no
Cu2 N11 C19 C20 161.5(3) . . . . no
Cu2 N12 C24 C23 167.5(3) . . . . no
Cu2 N12 C24 C19 43.0(4) . . . . no
Cu2 N13 C30 C29 165.4(3) . . . . no
Cu2 N13 C30 C25 41.5(3) . . . . no
Cu2 N14 C25 C30 35.8(4) . . . . no
Cu2 N14 C25 C26 159.3(3) . . . . no
Cu3 N21 C43 C44 153.2(3) . . . . no
Cu3 N21 C43 C48 30.9(4) . . . . no
Cu3 N22 C48 C47 169.4(3) . . . . no
Cu3 N22 C48 C43 45.1(4) . . . . no
Cu3 N23 C37 C42 32.5(4) . . . . no
Cu3 N23 C37 C38 155.6(3) . . . . no
Cu3 N24 C42 C41 169.9(3) . . . . no
Cu3 N24 C42 C37 46.0(4) . . . . no
C2 C1 C6 C5 58.5(6) . . . . no
N1 C1 C2 C3 -179.6(5) . . . . no
C6 C1 C2 C3 -59.2(6) . . . . no
N1 C1 C6 N2 -52.7(5) . . . . no
C2 C1 C6 N2 -176.2(4) . . . . no
N1 C1 C6 C5 -178.0(4) . . . . no
C1 C2 C3 C4 59.1(7) . . . . no
C2 C3 C4 C5 -58.1(7) . . . . no
C3 C4 C5 C6 56.0(6) . . . . no
C4 C5 C6 N2 -177.7(4) . . . . no
C4 C5 C6 C1 -56.1(5) . . . . no
N4 C7 C8 C9 -178.5(4) . . . . no
N4 C7 C8 N3 -52.4(5) . . . . no
C12 C7 C8 N3 -177.3(4) . . . . no
C12 C7 C8 C9 56.6(5) . . . . no
N4 C7 C12 C11 -177.3(5) . . . . no
C8 C7 C12 C11 -56.3(6) . . . . no
N3 C8 C9 C10 -178.2(4) . . . . no
C7 C8 C9 C10 -56.0(5) . . . . no
C8 C9 C10 C11 55.5(6) . . . . no
C9 C10 C11 C12 -56.3(6) . . . . no
C10 C11 C12 C7 56.2(6) . . . . no
C24 C19 C20 C21 -55.9(5) . . . . no
N11 C19 C24 N12 -53.3(4) . . . . no
N11 C19 C20 C21 -177.8(4) . . . . no
C20 C19 C24 N12 -179.4(3) . . . . no
C20 C19 C24 C23 55.4(5) . . . . no
N11 C19 C24 C23 -178.4(3) . . . . no
C19 C20 C21 C22 57.2(5) . . . . no
C20 C21 C22 C23 -56.7(5) . . . . no
C21 C22 C23 C24 55.2(5) . . . . no
C22 C23 C24 N12 -176.7(4) . . . . no
C22 C23 C24 C19 -54.8(5) . . . . no
N14 C25 C26 C27 -177.9(4) . . . . no
C30 C25 C26 C27 -56.3(5) . . . . no
C26 C25 C30 N13 -176.1(3) . . . . no
C26 C25 C30 C29 58.4(5) . . . . no
N14 C25 C30 C29 -176.8(3) . . . . no
N14 C25 C30 N13 -51.3(4) . . . . no
C25 C26 C27 C28 54.8(5) . . . . no
C26 C27 C28 C29 -55.5(5) . . . . no
C27 C28 C29 C30 56.9(5) . . . . no
C28 C29 C30 C25 -58.0(5) . . . . no
C28 C29 C30 N13 179.4(4) . . . . no
N23 C37 C38 C39 -176.4(4) . . . . no
C42 C37 C38 C39 -54.7(5) . . . . no
N23 C37 C42 N24 -52.0(4) . . . . no
N23 C37 C42 C41 -177.8(4) . . . . no
C38 C37 C42 N24 -176.9(4) . . . . no
C38 C37 C42 C41 57.3(5) . . . . no
C37 C38 C39 C40 53.9(6) . . . . no
C38 C39 C40 C41 -54.1(6) . . . . no
C39 C40 C41 C42 56.0(6) . . . . no
C40 C41 C42 N24 -179.9(4) . . . . no
C40 C41 C42 C37 -58.2(5) . . . . no
N21 C43 C44 C45 -178.2(4) . . . . no
C48 C43 C44 C45 -56.7(5) . . . . no
N21 C43 C48 N22 -50.0(4) . . . . no
N21 C43 C48 C47 -176.1(4) . . . . no
C44 C43 C48 N22 -174.3(4) . . . . no
C44 C43 C48 C47 59.6(5) . . . . no
C43 C44 C45 C46 54.2(5) . . . . no
C44 C45 C46 C47 -53.9(6) . . . . no
C45 C46 C47 C48 54.5(6) . . . . no
C46 C47 C48 N22 179.9(4) . . . . no
C46 C47 C48 C43 -57.9(6) . . . . no
