#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:09:59 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717772.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_7717772
loop_
_publ_author_name
'Jana, Narayan Ch'
'Escuer, Albert'
'Brandão, Paula'
'Panja, Anangamohan'
_publ_section_title
;
 Exploring structural, magnetic, and catalytic diversity in tetranuclear
 {Cu₄O₄} cubane cores and a dinuclear complex
 derived from closely related ligand systems.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3000
_journal_page_last               3012
_journal_paper_doi               10.1039/d4dt03283g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C64 H56 Cu4 N8 O12, 1.5(H2 O)'
_chemical_formula_sum            'C64 H59 Cu4 N8 O13.5'
_chemical_formula_weight         1410.35
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-20 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.4484(7)
_cell_length_b                   23.7380(4)
_cell_length_c                   14.0430(3)
_cell_measurement_reflns_used    35248
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.7140
_cell_measurement_theta_min      1.7960
_cell_volume                     12150.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  21.00   0.50    9.56    --    1.16  82.00  92.00   92
  2  ω    -65.00   5.00   0.50    9.56    --    1.16 -39.00 141.00  140
  3  ω    -15.00  37.00   0.50    9.56    --    1.16 -99.00 150.00  104
  4  ω    -15.00  37.00   0.50    9.56    --    1.16 -99.00 -90.00  104
  5  ω    -42.00  24.00   0.50    9.56    --    1.16 -77.00 -60.00  132
  6  ω    -22.00  19.00   0.50    9.56    --   -1.94  77.00-120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61970
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.648
_diffrn_reflns_theta_min         2.022
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       block
_exptl_crystal_F_000             5784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 4574 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         13458
_refine_ls_number_restraints     934
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0385P)²+58.4290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.708
_reflns_number_gt                11616
_reflns_number_total             13458
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03283g2.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
'Adding full bibliography for 7717768--7717772.cif.'
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_formula_sum        'C64 H59 Cu4 N8 O13.50'
_cod_database_code               7717772
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.868
_shelx_estimated_absorpt_t_min   0.760
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C70-C69 \\sim C67-C72 \\sim C66-C71 \\sim C43-C49 \\sim C48-C53
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: C71(0.65) H71(0.65) C67(0.35) H67(0.35) C48(0.5) H48(0.5) C47(0.5)
 H47(0.5) C73(0.65) H73(0.65) C46(0.5) H46(0.5) O14(0.75) H14A(0.75) H14B(0.75)
 O13(0.75) H13A(0.75) H13B(0.75) C75(0.65) H75(0.65) C44(0.5) H44(0.5)
 C74(0.65) H74(0.65) C69(0.35) H69(0.35) C70(0.35) H70(0.35) C66(0.35)
 H66(0.35) C72(0.65) H72(0.65) C45(0.5) H45(0.5) C43(0.5) C51(0.5) H51(0.5)
 C50(0.5) H50(0.5) C53(0.5) H53(0.5) C49(0.5) C54(0.5) H54(0.5) C52(0.5)
 H52(0.5) C68(0.35) H68(0.35)
5.a Free rotating group:
 O14(H14A,H14B), O13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C71(H71), C39(H39), C36(H36), C28(H28), C16(H16), C20(H20), C7(H7), C30(H30),
 C58(H58), C23(H23), C41(H41), C29(H29), C15(H15), C4(H4), C61(H61), C67(H67),
 C32(H32), C12(H12), C9(H9), C25(H25), C48(H48), C63(H63), C47(H47), C73(H73),
 C31(H31), C13(H13), C14(H14), C46(H46), C75(H75), C44(H44), C74(H74), C69(H69),
  C70(H70), C66(H66), C72(H72), C45(H45), C51(H51), C50(H50), C53(H53),
 C54(H54), C52(H52), C68(H68)
5.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C35(H35A,H35B,H35C), C60(H60A,H60B,H60C), C19(H19A,H19B,
 H19C), C38(H38A,H38B,H38C), C6(H6A,H6B,H6C), C3(H3A,H3B,H3C), C57(H57A,H57B,
 H57C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.43783(2) 0.40911(3) 0.53904(6) 0.02600(16) Uani 1 1 d . . . . .
Cu1 Cu 0.38411(2) 0.31719(3) 0.64526(6) 0.02602(16) Uani 1 1 d . . . . .
Cu2 Cu 0.36515(2) 0.35638(3) 0.42697(6) 0.02724(17) Uani 1 1 d . . . . .
Cu4 Cu 0.35322(2) 0.44856(3) 0.59439(6) 0.02664(16) Uani 1 1 d . . . . .
O6 O 0.34909(12) 0.25596(17) 0.6423(3) 0.0297(9) Uani 1 1 d . . . . .
O11 O 0.31742(12) 0.29370(18) 0.4286(4) 0.0317(9) Uani 1 1 d . . . . .
O1 O 0.41248(11) 0.38661(18) 0.6577(3) 0.0290(9) Uani 1 1 d . . . . .
O10 O 0.48123(11) 0.36374(18) 0.5602(3) 0.0282(9) Uani 1 1 d . . . . .
O12 O 0.36800(12) 0.51492(19) 0.6633(4) 0.0371(11) Uani 1 1 d . . . . .
O9 O 0.33225(12) 0.5085(2) 0.4777(4) 0.0365(11) Uani 1 1 d . . . . .
O4 O 0.33747(10) 0.37616(17) 0.5431(3) 0.0266(8) Uani 1 1 d . . . . .
N1 N 0.34196(14) 0.2808(2) 0.8006(4) 0.0258(10) Uani 1 1 d . . . . .
O2 O 0.39922(11) 0.31592(17) 0.5078(3) 0.0273(9) Uani 1 1 d . . . . .
O3 O 0.39338(11) 0.44944(18) 0.4979(3) 0.0298(9) Uani 1 1 d . . . . .
O7 O 0.43132(13) 0.2533(2) 0.6373(4) 0.0408(11) Uani 1 1 d . . . . .
O8 O 0.33652(12) 0.40114(19) 0.3395(3) 0.0329(10) Uani 1 1 d . . . . .
N5 N 0.36826(13) 0.3205(2) 0.7754(4) 0.0238(10) Uani 1 1 d . . . . .
O5 O 0.45434(13) 0.47703(18) 0.6440(4) 0.0374(10) Uani 1 1 d . . . . .
N8 N 0.31669(14) 0.4460(2) 0.6931(4) 0.0260(10) Uani 1 1 d . . . . .
N7 N 0.46322(13) 0.4266(2) 0.4234(4) 0.0260(10) Uani 1 1 d . . . . .
N3 N 0.49742(13) 0.3998(2) 0.4135(4) 0.0259(10) Uani 1 1 d . . . . .
N4 N 0.31955(15) 0.4890(2) 0.7601(4) 0.0300(11) Uani 1 1 d . . . . .
N2 N 0.38022(15) 0.3691(2) 0.2324(4) 0.0326(11) Uani 1 1 d . . . . .
C8 C 0.43753(17) 0.2779(3) 0.3821(5) 0.0321(13) Uani 1 1 d . . . . .
C26 C 0.33417(16) 0.2500(3) 0.7247(5) 0.0256(11) Uani 1 1 d . . . . .
C40 C 0.28090(16) 0.3675(2) 0.6340(5) 0.0242(11) Uani 1 1 d . . . . .
N6 N 0.39321(14) 0.3419(2) 0.3142(4) 0.0284(10) Uani 1 1 d . . . . .
C21 C 0.43158(19) 0.4851(3) 0.8994(5) 0.0378(15) Uani 1 1 d . . . . .
C42 C 0.34715(17) 0.5220(3) 0.7377(6) 0.0324(13) Uani 1 1 d . . . . .
C71 C 0.5690(4) 0.3530(9) 0.4295(16) 0.028(3) Uani 0.65 1 d . . P A 1
H71 H 0.566522 0.384087 0.387410 0.033 Uiso 0.65 1 calc R U P A 1
C59 C 0.3826(2) 0.5608(3) 0.2670(6) 0.0411(16) Uani 1 1 d . . . . .
C65 C 0.53899(16) 0.3381(3) 0.4929(5) 0.0282(12) Uani 1 1 d . . . . .
C39 C 0.24687(16) 0.3405(2) 0.6439(5) 0.0284(12) Uani 1 1 d . . . . .
H39 H 0.231601 0.350111 0.696203 0.034 Uiso 1 1 calc R U . . .
C10 C 0.35036(17) 0.3976(3) 0.2544(5) 0.0296(12) Uani 1 1 d . . . . .
C27 C 0.30482(17) 0.2071(2) 0.7351(5) 0.0255(11) Uani 1 1 d . . . . .
C33 C 0.30420(15) 0.3527(2) 0.5580(4) 0.0239(11) Uani 1 1 d . . . . .
C64 C 0.50349(16) 0.3689(2) 0.4894(4) 0.0244(11) Uani 1 1 d . . . . .
C2 C 0.44346(18) 0.2461(3) 0.5446(6) 0.0359(13) Uani 1 1 d . . . . .
C36 C 0.25833(17) 0.2852(3) 0.5058(5) 0.0318(14) Uani 1 1 d . . . . .
H36 H 0.250606 0.257650 0.461020 0.038 Uiso 1 1 calc R U . . .
C28 C 0.29164(17) 0.1910(3) 0.8251(5) 0.0298(13) Uani 1 1 d . . . . .
H28 H 0.302161 0.206613 0.881122 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4376(3) 0.5237(4) 0.9842(6) 0.055(2) Uani 1 1 d . . . . .
H22A H 0.463941 0.529142 0.994153 0.083 Uiso 1 1 calc R U . . .
H22B H 0.426739 0.506571 1.041139 0.083 Uiso 1 1 calc R U . . .
H22C H 0.425900 0.560148 0.972002 0.083 Uiso 1 1 calc R U . . .
C16 C 0.30298(19) 0.4657(3) 0.2003(6) 0.0367(14) Uani 1 1 d . . . . .
H16 H 0.298836 0.475238 0.265066 0.044 Uiso 1 1 calc R U . . .
C20 C 0.44730(18) 0.4978(3) 0.8121(5) 0.0351(13) Uani 1 1 d . . . . .
H20 H 0.462817 0.529803 0.806459 0.042 Uiso 1 1 calc R U . . .
C34 C 0.29233(17) 0.3094(3) 0.4964(5) 0.0278(12) Uani 1 1 d . . . . .
C7 C 0.4660(2) 0.2395(3) 0.3584(6) 0.0414(16) Uani 1 1 d . . . . .
H7 H 0.474413 0.238387 0.294443 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2476(2) 0.1288(3) 0.7515(6) 0.0389(14) Uani 1 1 d . . . . .
H30 H 0.228090 0.102550 0.756969 0.047 Uiso 1 1 calc R U . . .
C58 C 0.35530(19) 0.5547(3) 0.3359(6) 0.0381(15) Uani 1 1 d . . . . .
H58 H 0.333483 0.576342 0.330831 0.046 Uiso 1 1 calc R U . . .
C23 C 0.40981(18) 0.4378(3) 0.9053(5) 0.0334(13) Uani 1 1 d . . . . .
H23 H 0.398867 0.428844 0.964746 0.040 Uiso 1 1 calc R U . . .
C41 C 0.28948(16) 0.4120(3) 0.7014(5) 0.0254(12) Uani 1 1 d . . . . .
H41 H 0.273919 0.416248 0.755176 0.030 Uiso 1 1 calc R U . . .
C62 C 0.41942(17) 0.4922(3) 0.3555(5) 0.0292(12) Uani 1 1 d . . . . .
C29 C 0.26309(18) 0.1520(3) 0.8323(5) 0.0337(13) Uani 1 1 d . . . . .
H29 H 0.254219 0.141350 0.893322 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2819(2) 0.4902(3) 0.1297(6) 0.0445(16) Uani 1 1 d . . . . .
H15 H 0.263501 0.516812 0.146273 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4701(2) 0.2075(3) 0.5183(6) 0.0471(18) Uani 1 1 d . . . . .
H4 H 0.480608 0.183252 0.564716 0.057 Uiso 1 1 calc R U . . .
C1 C 0.42583(16) 0.2810(3) 0.4774(5) 0.0274(11) Uani 1 1 d . . . . .
C61 C 0.41425(19) 0.5286(3) 0.2774(5) 0.0361(15) Uani 1 1 d . . . . .
H61 H 0.432937 0.531338 0.230444 0.043 Uiso 1 1 calc R U . . .
C37 C 0.23489(17) 0.3004(3) 0.5801(5) 0.0324(13) Uani 1 1 d . . . . .
C35 C 0.3047(2) 0.2621(3) 0.3494(5) 0.0403(17) Uani 1 1 d . . . . .
H35A H 0.283336 0.280849 0.321431 0.060 Uiso 1 1 calc R U . . .
H35B H 0.297833 0.224183 0.370377 0.060 Uiso 1 1 calc R U . . .
H35C H 0.324270 0.259455 0.301648 0.060 Uiso 1 1 calc R U . . .
C11 C 0.33007(18) 0.4273(3) 0.1769(5) 0.0326(13) Uani 1 1 d . . . . .
C67 C 0.5960(15) 0.311(3) 0.436(5) 0.056(19) Uani 0.35 1 d . . P A 2
H67 H 0.612394 0.308777 0.382985 0.067 Uiso 0.35 1 calc R U P A 2
C32 C 0.28942(19) 0.1830(3) 0.6548(5) 0.0349(14) Uani 1 1 d . . . . .
H32 H 0.298502 0.192918 0.593711 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3359(2) 0.4136(3) 0.0827(6) 0.0413(15) Uani 1 1 d . . . . .
H12 H 0.354184 0.386900 0.065785 0.050 Uiso 1 1 calc R U . . .
C9 C 0.42209(17) 0.3105(3) 0.3065(5) 0.0311(13) Uani 1 1 d . . . . .
H9 H 0.433872 0.308949 0.246216 0.037 Uiso 1 1 calc R U . . .
C25 C 0.37828(18) 0.3559(3) 0.8407(5) 0.0287(12) Uani 1 1 d . . . . .
H25 H 0.368413 0.350785 0.902679 0.034 Uiso 1 1 calc R U . . .
C17 C 0.41863(16) 0.4161(2) 0.7382(5) 0.0261(11) Uani 1 1 d . . . . .
C48 C 0.3330(7) 0.5732(10) 0.8947(17) 0.033(4) Uani 0.5 1 d . . P B 2
H48 H 0.314518 0.546186 0.908815 0.039 Uiso 0.5 1 calc R U P B 2
C63 C 0.45350(17) 0.4613(3) 0.3571(5) 0.0281(12) Uani 1 1 d . . . . .
H63 H 0.470022 0.466879 0.305635 0.034 Uiso 1 1 calc R U . . .
C56 C 0.35921(16) 0.5181(3) 0.4110(5) 0.0314(13) Uani 1 1 d . . . . .
C24 C 0.40303(16) 0.4022(3) 0.8270(5) 0.0256(11) Uani 1 1 d . . . . .
C60 C 0.3770(3) 0.5986(5) 0.1830(7) 0.073(3) Uani 1 1 d . . . . .
H60A H 0.355887 0.585311 0.145897 0.109 Uiso 1 1 calc R U . . .
H60B H 0.398991 0.598017 0.142913 0.109 Uiso 1 1 calc R U . . .
H60C H 0.372384 0.637076 0.205027 0.109 Uiso 1 1 calc R U . . .
C55 C 0.39137(16) 0.4857(2) 0.4242(5) 0.0290(12) Uani 1 1 d . . . . .
C47 C 0.3393(6) 0.6164(8) 0.9562(15) 0.041(4) Uani 0.5 1 d . . P B 2
H47 H 0.325676 0.618160 1.013821 0.049 Uiso 0.5 1 calc R U P B 2
C73 C 0.6041(5) 0.2758(8) 0.4893(10) 0.035(4) Uani 0.65 1 d . . P A 1
H73 H 0.625849 0.253805 0.487336 0.042 Uiso 0.65 1 calc R U P A 1
C5 C 0.4817(2) 0.2043(3) 0.4232(7) 0.0491(17) Uani 1 1 d . . . . .
C18 C 0.44074(17) 0.4647(3) 0.7333(5) 0.0296(12) Uani 1 1 d . . . . .
C31 C 0.2608(2) 0.1441(3) 0.6622(6) 0.0432(17) Uani 1 1 d . . . . .
H31 H 0.250273 0.128232 0.606416 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3148(2) 0.4395(4) 0.0124(6) 0.0522(19) Uani 1 1 d . . . . .
H13 H 0.319381 0.431389 -0.052766 0.063 Uiso 1 1 calc R U . . .
C19 C 0.4562(2) 0.5347(3) 0.6169(6) 0.0405(17) Uani 1 1 d . . . . .
H19A H 0.461125 0.537437 0.548494 0.061 Uiso 1 1 calc R U . . .
H19B H 0.475946 0.553330 0.652346 0.061 Uiso 1 1 calc R U . . .
H19C H 0.432789 0.553161 0.631387 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2874(2) 0.4764(4) 0.0365(7) 0.0527(18) Uani 1 1 d . . . . .
H14 H 0.272261 0.492327 -0.011547 0.063 Uiso 1 1 calc R U . . .
C38 C 0.19768(19) 0.2731(3) 0.5885(7) 0.0454(18) Uani 1 1 d . . . . .
H38A H 0.200534 0.234430 0.611742 0.068 Uiso 1 1 calc R U . . .
H38B H 0.185804 0.272557 0.525887 0.068 Uiso 1 1 calc R U . . .
H38C H 0.182525 0.294582 0.633256 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5120(3) 0.1631(5) 0.3959(8) 0.077(3) Uani 1 1 d . . . . .
H6A H 0.513156 0.159805 0.326431 0.115 Uiso 1 1 calc R U . . .
H6B H 0.506655 0.126101 0.423674 0.115 Uiso 1 1 calc R U . . .
H6C H 0.535534 0.176841 0.420155 0.115 Uiso 1 1 calc R U . . .
C46 C 0.3647(5) 0.6575(9) 0.9371(17) 0.047(4) Uani 0.5 1 d . . P B 2
H46 H 0.368145 0.688307 0.979425 0.057 Uiso 0.5 1 calc R U P B 2
O14 O 0.4422(2) 0.3911(5) 0.1193(6) 0.065(2) Uani 0.75 1 d G . P C 1
H14A H 0.453519 0.414742 0.156463 0.097 Uiso 0.75 1 d G U P C 1
H14B H 0.420452 0.387798 0.144120 0.097 Uiso 0.75 1 d G U P C 1
O13 O 0.5112(2) 0.3956(6) 0.2065(6) 0.077(3) Uani 0.75 1 d G . P D 2
H13A H 0.492160 0.390155 0.170312 0.116 Uiso 0.75 1 d G U P D 2
H13B H 0.503085 0.390491 0.264099 0.116 Uiso 0.75 1 d G U P D 2
C75 C 0.5439(3) 0.2913(5) 0.5500(9) 0.034(3) Uani 0.65 1 d . . P A 1
H75 H 0.524426 0.279403 0.590180 0.040 Uiso 0.65 1 calc R U P A 1
C44 C 0.3788(5) 0.6082(7) 0.7924(15) 0.045(4) Uani 0.5 1 d . . P B 2
H44 H 0.392623 0.605911 0.735215 0.053 Uiso 0.5 1 calc R U P B 2
C3 C 0.4477(3) 0.2239(6) 0.7104(8) 0.090(4) Uani 1 1 d . . . . .
H3A H 0.443108 0.183542 0.702187 0.135 Uiso 1 1 calc R U . . .
H3B H 0.437522 0.236427 0.771360 0.135 Uiso 1 1 calc R U . . .
H3C H 0.474225 0.230908 0.709514 0.135 Uiso 1 1 calc R U . . .
C57 C 0.3081(3) 0.5537(4) 0.4993(8) 0.074(3) Uani 1 1 d . . . . .
H57A H 0.292914 0.543618 0.554364 0.110 Uiso 1 1 calc R U . . .
H57B H 0.292202 0.561112 0.444324 0.110 Uiso 1 1 calc R U . . .
H57C H 0.322386 0.587520 0.514014 0.110 Uiso 1 1 calc R U . . .
C74 C 0.5765(3) 0.2611(6) 0.5501(10) 0.043(3) Uani 0.65 1 d . . P A 1
H74 H 0.579633 0.230223 0.592423 0.051 Uiso 0.65 1 calc R U P A 1
C69 C 0.5810(6) 0.2891(12) 0.593(2) 0.052(6) Uani 0.35 1 d . . P A 2
H69 H 0.586754 0.273026 0.652975 0.062 Uiso 0.35 1 calc R U P A 2
C70 C 0.5477(6) 0.3151(11) 0.5820(19) 0.043(6) Uani 0.35 1 d . . P A 2
H70 H 0.530864 0.317421 0.633603 0.051 Uiso 0.35 1 calc R U P A 2
C66 C 0.5618(9) 0.3393(17) 0.424(3) 0.036(9) Uani 0.35 1 d . . P A 2
H66 H 0.556168 0.358646 0.366750 0.043 Uiso 0.35 1 calc R U P A 2
C72 C 0.6009(8) 0.3224(15) 0.430(2) 0.036(4) Uani 0.65 1 d . . P A 1
H72 H 0.620752 0.333031 0.390531 0.043 Uiso 0.65 1 calc R U P A 1
C45 C 0.3849(6) 0.6530(9) 0.856(2) 0.059(5) Uani 0.5 1 d . . P B 2
H45 H 0.403202 0.680260 0.842810 0.070 Uiso 0.5 1 calc R U P B 2
C43 C 0.3531(7) 0.5681(8) 0.8126(15) 0.027(4) Uani 0.5 1 d . . P B 2
C51 C 0.3819(6) 0.6670(8) 0.7996(16) 0.056(5) Uani 0.5 1 d . . P B 1
H51 H 0.395305 0.697116 0.771696 0.067 Uiso 0.5 1 calc R U P B 1
C50 C 0.3742(5) 0.6198(7) 0.7465(14) 0.040(4) Uani 0.5 1 d . . P B 1
H50 H 0.382197 0.617896 0.682192 0.048 Uiso 0.5 1 calc R U P B 1
C53 C 0.3502(6) 0.6281(9) 0.9330(16) 0.038(4) Uani 0.5 1 d . . P B 1
H53 H 0.340829 0.631665 0.995897 0.046 Uiso 0.5 1 calc R U P B 1
C49 C 0.3552(7) 0.5758(9) 0.7847(14) 0.031(4) Uani 0.5 1 d . . P B 1
C54 C 0.3438(6) 0.5791(10) 0.8788(18) 0.034(4) Uani 0.5 1 d . . P B 1
H54 H 0.331532 0.547942 0.906973 0.040 Uiso 0.5 1 calc R U P B 1
C52 C 0.3707(7) 0.6712(8) 0.8912(17) 0.048(4) Uani 0.5 1 d . . P B 1
H52 H 0.376847 0.703639 0.927346 0.058 Uiso 0.5 1 calc R U P B 1
C68 C 0.6062(10) 0.2853(17) 0.522(2) 0.044(8) Uani 0.35 1 d . . P A 2
H68 H 0.629038 0.266700 0.529726 0.052 Uiso 0.35 1 calc R U P A 2
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'
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_3
_geom_angle_publ_flag
O1 Cu3 O5 76.62(18) . . ?
O10 Cu3 O1 95.88(18) . . ?
O10 Cu3 O3 171.0(2) . . ?
O10 Cu3 O5 94.55(18) . . ?
O3 Cu3 O1 89.66(18) . . ?
O3 Cu3 O5 93.64(19) . . ?
N7 Cu3 O1 176.8(2) . . ?
N7 Cu3 O10 81.70(19) . . ?
N7 Cu3 O3 92.5(2) . . ?
N7 Cu3 O5 105.60(19) . . ?
O6 Cu1 O1 170.04(18) . . ?
O6 Cu1 O2 98.58(19) . . ?
O6 Cu1 O7 89.84(18) . . ?
O1 Cu1 O2 87.32(18) . . ?
O1 Cu1 O7 99.49(18) . . ?
O2 Cu1 O7 74.80(18) . . ?
N5 Cu1 O6 81.5(2) . . ?
N5 Cu1 O1 92.3(2) . . ?
N5 Cu1 O2 177.8(2) . . ?
N5 Cu1 O7 107.4(2) . . ?
O4 Cu2 O11 76.01(16) . . ?
O2 Cu2 O11 99.16(18) . . ?
O2 Cu2 O4 87.80(18) . . ?
O8 Cu2 O11 87.32(19) . . ?
O8 Cu2 O4 96.82(19) . . ?
O8 Cu2 O2 172.82(19) . . ?
N6 Cu2 O11 107.28(19) . . ?
N6 Cu2 O4 176.4(2) . . ?
N6 Cu2 O2 93.0(2) . . ?
N6 Cu2 O8 82.0(2) . . ?
O12 Cu4 O9 86.9(2) . . ?
O12 Cu4 O4 171.5(2) . . ?
O12 Cu4 O3 97.3(2) . . ?
O4 Cu4 O9 100.60(19) . . ?
O4 Cu4 O3 88.53(18) . . ?
O3 Cu4 O9 75.72(17) . . ?
N8 Cu4 O12 81.8(2) . . ?
N8 Cu4 O9 107.6(2) . . ?
N8 Cu4 O4 92.0(2) . . ?
N8 Cu4 O3 176.4(2) . . ?
C26 O6 Cu1 110.0(4) . . ?
C34 O11 Cu2 109.7(3) . . ?
C34 O11 C35 118.1(5) . . ?
C35 O11 Cu2 125.7(4) . . ?
Cu1 O1 Cu3 113.6(2) . . ?
C17 O1 Cu3 119.2(4) . . ?
C17 O1 Cu1 126.9(4) . . ?
C64 O10 Cu3 110.1(4) . . ?
C42 O12 Cu4 110.2(4) . . ?
C56 O9 Cu4 110.5(4) . . ?
C56 O9 C57 117.6(6) . . ?
C57 O9 Cu4 121.4(5) . . ?
Cu4 O4 Cu2 111.37(19) . . ?
C33 O4 Cu2 119.3(4) . . ?
C33 O4 Cu4 124.8(4) . . ?
C26 N1 N5 108.5(5) . . ?
Cu2 O2 Cu1 112.33(19) . . ?
C1 O2 Cu1 120.7(4) . . ?
C1 O2 Cu2 125.6(4) . . ?
Cu3 O3 Cu4 113.5(2) . . ?
C55 O3 Cu3 125.5(4) . . ?
C55 O3 Cu4 119.3(4) . . ?
C2 O7 Cu1 111.5(4) . . ?
C3 O7 Cu1 128.6(6) . . ?
C3 O7 C2 119.9(7) . . ?
C10 O8 Cu2 109.9(4) . . ?
N1 N5 Cu1 115.0(4) . . ?
C25 N5 Cu1 128.0(4) . . ?
C25 N5 N1 117.0(5) . . ?
C18 O5 Cu3 110.2(3) . . ?
C18 O5 C19 117.6(5) . . ?
C19 O5 Cu3 121.6(5) . . ?
N4 N8 Cu4 114.3(4) . . ?
C41 N8 Cu4 128.4(4) . . ?
C41 N8 N4 117.2(5) . . ?
N3 N7 Cu3 114.5(4) . . ?
C63 N7 Cu3 128.1(4) . . ?
C63 N7 N3 117.3(5) . . ?
C64 N3 N7 108.7(5) . . ?
C42 N4 N8 109.4(5) . . ?
C10 N2 N6 108.9(5) . . ?
C7 C8 C9 117.4(7) . . ?
C1 C8 C7 118.5(7) . . ?
C1 C8 C9 124.0(6) . . ?
O6 C26 N1 125.0(6) . . ?
O6 C26 C27 117.9(5) . . ?
N1 C26 C27 117.0(5) . . ?
C39 C40 C33 119.5(5) . . ?
C39 C40 C41 117.3(5) . . ?
C33 C40 C41 123.1(5) . . ?
N2 N6 Cu2 114.5(4) . . ?
C9 N6 Cu2 127.4(5) . . ?
C9 N6 N2 118.2(6) . . ?
C20 C21 C22 120.3(7) . . ?
C23 C21 C22 121.8(7) . . ?
C23 C21 C20 117.9(7) . . ?
O12 C42 N4 124.2(6) . . ?
O12 C42 C43 124.1(10) . . ?
O12 C42 C49 110.9(10) . . ?
N4 C42 C43 111.6(10) . . ?
N4 C42 C49 124.4(11) . . ?
C65 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C72 C71 C65 120.2(17) . . ?
C58 C59 C60 120.9(7) . . ?
C61 C59 C58 117.5(7) . . ?
C61 C59 C60 121.6(7) . . ?
C71 C65 C64 121.0(10) . . ?
C75 C65 C71 116.9(11) . . ?
C75 C65 C64 121.8(7) . . ?
C70 C65 C64 114.7(11) . . ?
C66 C65 C64 122(2) . . ?
C66 C65 C70 123(2) . . ?
C40 C39 H39 118.9 . . ?
C37 C39 C40 122.2(6) . . ?
C37 C39 H39 118.9 . . ?
O8 C10 N2 124.7(6) . . ?
O8 C10 C11 116.6(6) . . ?
N2 C10 C11 118.7(6) . . ?
C28 C27 C26 121.5(6) . . ?
C32 C27 C26 119.8(6) . . ?
C32 C27 C28 118.7(6) . . ?
O4 C33 C40 123.8(5) . . ?
O4 C33 C34 118.7(5) . . ?
C40 C33 C34 117.5(5) . . ?
O10 C64 N3 125.0(5) . . ?
O10 C64 C65 118.4(5) . . ?
N3 C64 C65 116.6(5) . . ?
O7 C2 C4 123.8(7) . . ?
O7 C2 C1 114.3(6) . . ?
C4 C2 C1 121.9(7) . . ?
C34 C36 H36 119.5 . . ?
C34 C36 C37 121.1(6) . . ?
C37 C36 H36 119.5 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C11 120.3(8) . . ?
C11 C16 H16 119.8 . . ?
C21 C20 H20 119.5 . . ?
C18 C20 C21 121.0(6) . . ?
C18 C20 H20 119.5 . . ?
O11 C34 C33 114.8(5) . . ?
O11 C34 C36 123.7(6) . . ?
C36 C34 C33 121.5(6) . . ?
C8 C7 H7 118.5 . . ?
C5 C7 C8 123.0(7) . . ?
C5 C7 H7 118.5 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(6) . . ?
C31 C30 H30 120.1 . . ?
C59 C58 H58 119.2 . . ?
C56 C58 C59 121.7(6) . . ?
C56 C58 H58 119.2 . . ?
C21 C23 H23 118.5 . . ?
C21 C23 C24 123.0(7) . . ?
C24 C23 H23 118.5 . . ?
N8 C41 C40 124.3(6) . . ?
N8 C41 H41 117.8 . . ?
C40 C41 H41 117.8 . . ?
C61 C62 C63 116.1(6) . . ?
C61 C62 C55 120.1(6) . . ?
C55 C62 C63 123.7(6) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(6) . . ?
C30 C29 H29 119.7 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.3(8) . . ?
C14 C15 H15 119.8 . . ?
C2 C4 H4 120.0 . . ?
C2 C4 C5 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
O2 C1 C8 123.5(6) . . ?
O2 C1 C2 118.6(6) . . ?
C8 C1 C2 117.9(6) . . ?
C59 C61 C62 121.9(7) . . ?
C59 C61 H61 119.0 . . ?
C62 C61 H61 119.0 . . ?
C39 C37 C36 118.1(6) . . ?
C39 C37 C38 122.1(6) . . ?
C36 C37 C38 119.8(6) . . ?
O11 C35 H35A 109.5 . . ?
O11 C35 H35B 109.5 . . ?
O11 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16 C11 C10 119.5(6) . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 C16 119.5(7) . . ?
C66 C67 H67 118.9 . . ?
C68 C67 H67 118.9 . . ?
C68 C67 C66 122(4) . . ?
C27 C32 H32 119.4 . . ?
C27 C32 C31 121.1(7) . . ?
C31 C32 H32 119.4 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C8 C9 H9 117.6 . . ?
N6 C9 C8 124.7(6) . . ?
N6 C9 H9 117.6 . . ?
N5 C25 H25 117.3 . . ?
N5 C25 C24 125.4(6) . . ?
C24 C25 H25 117.3 . . ?
O1 C17 C24 123.6(5) . . ?
O1 C17 C18 118.6(6) . . ?
C18 C17 C24 117.7(6) . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C43 120.7(18) . . ?
C43 C48 H48 119.7 . . ?
N7 C63 C62 124.8(6) . . ?
N7 C63 H63 117.6 . . ?
C62 C63 H63 117.6 . . ?
O9 C56 C55 114.4(6) . . ?
C58 C56 O9 123.6(6) . . ?
C58 C56 C55 122.0(6) . . ?
C23 C24 C25 117.8(6) . . ?
C23 C24 C17 118.6(6) . . ?
C17 C24 C25 123.5(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O3 C55 C62 123.7(5) . . ?
O3 C55 C56 119.5(6) . . ?
C56 C55 C62 116.7(6) . . ?
C48 C47 H47 119.1 . . ?
C48 C47 C46 121.8(19) . . ?
C46 C47 H47 119.1 . . ?
C74 C73 H73 119.5 . . ?
C74 C73 C72 121.1(16) . . ?
C72 C73 H73 119.5 . . ?
C7 C5 C4 118.4(7) . . ?
C7 C5 C6 122.1(9) . . ?
C4 C5 C6 119.4(8) . . ?
O5 C18 C17 115.0(6) . . ?
C20 C18 O5 123.1(6) . . ?
C20 C18 C17 121.8(6) . . ?
C30 C31 C32 119.8(7) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(8) . . ?
C14 C13 H13 119.7 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C14 C13 119.8(8) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C47 C46 H46 120.9 . . ?
C45 C46 C47 118.2(17) . . ?
C45 C46 H46 120.9 . . ?
H14A O14 H14B 104.5 . . ?
H13A O13 H13B 104.5 . . ?
C65 C75 H75 119.1 . . ?
C65 C75 C74 121.8(11) . . ?
C74 C75 H75 119.1 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(19) . . ?
O7 C3 H3A 109.5 . . ?
O7 C3 H3B 109.5 . . ?
O7 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O9 C57 H57A 109.5 . . ?
O9 C57 H57B 109.5 . . ?
O9 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C73 C74 C75 119.8(12) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C70 C69 H69 118.5 . . ?
C68 C69 H69 118.5 . . ?
C68 C69 C70 123(3) . . ?
C65 C70 H70 120.8 . . ?
C69 C70 C65 118(2) . . ?
C69 C70 H70 120.8 . . ?
C65 C66 C67 118(4) . . ?
C65 C66 H66 120.8 . . ?
C67 C66 H66 120.8 . . ?
C71 C72 C73 120.0(18) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C46 C45 C44 120.6(18) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C48 C43 C42 124.4(17) . . ?
C44 C43 C42 116.8(17) . . ?
C44 C43 C48 118.7(18) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C52 C51 C50 120.9(18) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 121.0(18) . . ?
C49 C50 H50 119.5 . . ?
C54 C53 H53 121.1 . . ?
C52 C53 H53 121.1 . . ?
C52 C53 C54 117.7(19) . . ?
C50 C49 C42 126.3(16) . . ?
C50 C49 C54 118.9(18) . . ?
C54 C49 C42 114.7(16) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 C53 120.8(18) . . ?
C49 C54 H54 119.6 . . ?
C51 C52 C53 120.6(18) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C67 C68 H68 122.3 . . ?
C69 C68 C67 115(3) . . ?
C69 C68 H68 122.3 . . ?
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
Cu3 O1 1.978(4) . ?
Cu3 O10 1.936(4) . ?
Cu3 O3 1.969(4) . ?
Cu3 O5 2.265(5) . ?
Cu3 N7 1.914(5) . ?
Cu1 O6 1.935(4) . ?
Cu1 O1 1.953(4) . ?
Cu1 O2 2.008(4) . ?
Cu1 O7 2.297(5) . ?
Cu1 N5 1.918(5) . ?
Cu2 O11 2.289(4) . ?
Cu2 O4 1.974(4) . ?
Cu2 O2 1.937(4) . ?
Cu2 O8 1.931(5) . ?
Cu2 N6 1.916(5) . ?
Cu4 O12 1.926(5) . ?
Cu4 O9 2.301(5) . ?
Cu4 O4 1.950(4) . ?
Cu4 O3 1.995(4) . ?
Cu4 N8 1.923(5) . ?
O6 C26 1.287(8) . ?
O11 C34 1.372(7) . ?
O11 C35 1.419(8) . ?
O1 C17 1.348(8) . ?
O10 C64 1.289(7) . ?
O12 C42 1.302(9) . ?
O9 C56 1.376(8) . ?
O9 C57 1.422(9) . ?
O4 C33 1.351(7) . ?
N1 N5 1.391(7) . ?
N1 C26 1.322(8) . ?
O2 C1 1.346(7) . ?
O3 C55 1.347(8) . ?
O7 C2 1.385(9) . ?
O7 C3 1.377(11) . ?
O8 C10 1.300(8) . ?
N5 C25 1.296(8) . ?
O5 C18 1.381(9) . ?
O5 C19 1.423(8) . ?
N8 N4 1.393(7) . ?
N8 C41 1.284(8) . ?
N7 N3 1.406(7) . ?
N7 C63 1.293(8) . ?
N3 C64 1.313(8) . ?
N4 C42 1.314(9) . ?
N2 N6 1.400(8) . ?
N2 C10 1.318(8) . ?
C8 C7 1.419(9) . ?
C8 C1 1.407(10) . ?
C8 C9 1.429(10) . ?
C26 C27 1.484(8) . ?
C40 C39 1.404(8) . ?
C40 C33 1.409(8) . ?
C40 C41 1.451(8) . ?
N6 C9 1.295(8) . ?
C21 C22 1.517(10) . ?
C21 C20 1.386(11) . ?
C21 C23 1.378(10) . ?
C42 C43 1.53(2) . ?
C42 C49 1.47(2) . ?
C71 H71 0.9500 . ?
C71 C65 1.454(16) . ?
C71 C72 1.37(3) . ?
C59 C58 1.395(11) . ?
C59 C61 1.392(10) . ?
C59 C60 1.496(11) . ?
C65 C64 1.487(8) . ?
C65 C75 1.383(14) . ?
C65 C70 1.40(2) . ?
C65 C66 1.27(4) . ?
C39 H39 0.9500 . ?
C39 C37 1.377(9) . ?
C10 C11 1.492(10) . ?
C27 C28 1.406(9) . ?
C27 C32 1.384(10) . ?
C33 C34 1.412(8) . ?
C2 C4 1.386(9) . ?
C2 C1 1.410(10) . ?
C36 H36 0.9500 . ?
C36 C34 1.372(8) . ?
C36 C37 1.396(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.382(11) . ?
C16 C11 1.383(10) . ?
C20 H20 0.9500 . ?
C20 C18 1.378(10) . ?
C7 H7 0.9500 . ?
C7 C5 1.362(12) . ?
C30 H30 0.9500 . ?
C30 C29 1.381(10) . ?
C30 C31 1.391(11) . ?
C58 H58 0.9500 . ?
C58 C56 1.374(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.409(9) . ?
C41 H41 0.9500 . ?
C62 C61 1.409(10) . ?
C62 C63 1.443(9) . ?
C62 C55 1.414(9) . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.364(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(12) . ?
C61 H61 0.9500 . ?
C37 C38 1.508(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C11 C12 1.379(11) . ?
C67 H67 0.9500 . ?
C67 C66 1.43(6) . ?
C67 C68 1.40(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.397(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(11) . ?
C9 H9 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.434(9) . ?
C17 C24 1.410(9) . ?
C17 C18 1.409(8) . ?
C48 H48 0.9500 . ?
C48 C47 1.36(3) . ?
C48 C43 1.37(3) . ?
C63 H63 0.9500 . ?
C56 C55 1.414(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C46 1.37(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.36(2) . ?
C73 C72 1.39(3) . ?
C5 C6 1.523(10) . ?
C31 H31 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.371(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 H14 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C45 1.35(3) . ?
O14 H14A 0.8700 . ?
O14 H14B 0.8699 . ?
O13 H13A 0.8698 . ?
O13 H13B 0.8701 . ?
C75 H75 0.9500 . ?
C75 C74 1.388(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.41(3) . ?
C44 C43 1.37(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C74 H74 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.37(3) . ?
C69 C68 1.36(4) . ?
C70 H70 0.9500 . ?
C66 H66 0.9500 . ?
C72 H72 0.9500 . ?
C45 H45 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.38(2) . ?
C51 C52 1.35(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.36(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.41(3) . ?
C53 C52 1.40(3) . ?
C49 C54 1.39(3) . ?
C54 H54 0.9500 . ?
C52 H52 0.9500 . ?
C68 H68 0.9500 . ?
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
Cu3 O1 C17 C24 -177.5(4) . . . . ?
Cu3 O1 C17 C18 4.9(7) . . . . ?
Cu3 O10 C64 N3 -0.8(7) . . . . ?
Cu3 O10 C64 C65 178.8(4) . . . . ?
Cu3 O3 C55 C62 11.8(9) . . . . ?
Cu3 O3 C55 C56 -170.6(4) . . . . ?
Cu3 O5 C18 C20 178.2(5) . . . . ?
Cu3 O5 C18 C17 -3.4(7) . . . . ?
Cu3 N7 N3 C64 -0.5(6) . . . . ?
Cu3 N7 C63 C62 -3.7(9) . . . . ?
Cu1 O6 C26 N1 -0.8(7) . . . . ?
Cu1 O6 C26 C27 176.5(4) . . . . ?
Cu1 O1 C17 C24 -4.1(8) . . . . ?
Cu1 O1 C17 C18 178.4(4) . . . . ?
Cu1 O2 C1 C8 179.7(5) . . . . ?
Cu1 O2 C1 C2 -1.4(7) . . . . ?
Cu1 O7 C2 C4 -175.9(6) . . . . ?
Cu1 O7 C2 C1 3.0(7) . . . . ?
Cu1 N5 C25 C24 2.3(9) . . . . ?
Cu2 O11 C34 C33 -10.2(7) . . . . ?
Cu2 O11 C34 C36 170.4(6) . . . . ?
Cu2 O4 C33 C40 -174.3(4) . . . . ?
Cu2 O4 C33 C34 8.0(7) . . . . ?
Cu2 O2 C1 C8 13.7(8) . . . . ?
Cu2 O2 C1 C2 -167.4(4) . . . . ?
Cu2 O8 C10 N2 -2.1(8) . . . . ?
Cu2 O8 C10 C11 176.6(4) . . . . ?
Cu2 N6 C9 C8 3.3(9) . . . . ?
Cu4 O12 C42 N4 -1.5(8) . . . . ?
Cu4 O12 C42 C43 175.2(11) . . . . ?
Cu4 O12 C42 C49 -173.4(12) . . . . ?
Cu4 O9 C56 C58 -176.2(6) . . . . ?
Cu4 O9 C56 C55 5.7(7) . . . . ?
Cu4 O4 C33 C40 -20.5(8) . . . . ?
Cu4 O4 C33 C34 161.8(4) . . . . ?
Cu4 O3 C55 C62 175.8(5) . . . . ?
Cu4 O3 C55 C56 -6.6(8) . . . . ?
Cu4 N8 N4 C42 0.8(6) . . . . ?
Cu4 N8 C41 C40 -0.5(9) . . . . ?
O6 C26 C27 C28 168.7(6) . . . . ?
O6 C26 C27 C32 -12.5(9) . . . . ?
O1 C17 C24 C23 -176.6(6) . . . . ?
O1 C17 C24 C25 -1.4(9) . . . . ?
O1 C17 C18 O5 -0.5(8) . . . . ?
O1 C17 C18 C20 178.0(6) . . . . ?
O12 C42 C43 C48 -174.7(17) . . . . ?
O12 C42 C43 C44 9(2) . . . . ?
O12 C42 C49 C50 16(3) . . . . ?
O12 C42 C49 C54 -159.8(16) . . . . ?
O9 C56 C55 O3 -0.3(9) . . . . ?
O9 C56 C55 C62 177.5(6) . . . . ?
O4 C33 C34 O11 2.9(8) . . . . ?
O4 C33 C34 C36 -177.8(6) . . . . ?
N1 N5 C25 C24 -175.5(6) . . . . ?
N1 C26 C27 C28 -13.8(9) . . . . ?
N1 C26 C27 C32 165.0(6) . . . . ?
O7 C2 C4 C5 -177.9(7) . . . . ?
O7 C2 C1 O2 -1.4(9) . . . . ?
O7 C2 C1 C8 177.6(6) . . . . ?
O8 C10 C11 C16 13.3(9) . . . . ?
O8 C10 C11 C12 -161.5(6) . . . . ?
N5 N1 C26 O6 0.9(8) . . . . ?
N5 N1 C26 C27 -176.4(5) . . . . ?
N5 C25 C24 C23 177.6(6) . . . . ?
N5 C25 C24 C17 2.5(10) . . . . ?
N8 N4 C42 O12 0.5(9) . . . . ?
N8 N4 C42 C43 -176.5(11) . . . . ?
N8 N4 C42 C49 171.3(13) . . . . ?
N7 N3 C64 O10 0.9(8) . . . . ?
N7 N3 C64 C65 -178.7(5) . . . . ?
N3 N7 C63 C62 179.8(6) . . . . ?
N4 N8 C41 C40 175.4(5) . . . . ?
N4 C42 C43 C48 2(2) . . . . ?
N4 C42 C43 C44 -174.0(16) . . . . ?
N4 C42 C49 C50 -155.7(19) . . . . ?
N4 C42 C49 C54 28(3) . . . . ?
N2 N6 C9 C8 -176.8(6) . . . . ?
N2 C10 C11 C16 -167.9(6) . . . . ?
N2 C10 C11 C12 17.3(9) . . . . ?
C8 C7 C5 C4 -2.3(13) . . . . ?
C8 C7 C5 C6 179.4(8) . . . . ?
C26 N1 N5 Cu1 -0.6(6) . . . . ?
C26 N1 N5 C25 177.5(5) . . . . ?
C26 C27 C28 C29 177.7(6) . . . . ?
C26 C27 C32 C31 -177.4(6) . . . . ?
C40 C39 C37 C36 2.5(10) . . . . ?
C40 C39 C37 C38 -177.4(7) . . . . ?
C40 C33 C34 O11 -174.9(5) . . . . ?
C40 C33 C34 C36 4.4(9) . . . . ?
N6 N2 C10 O8 2.6(9) . . . . ?
N6 N2 C10 C11 -176.1(5) . . . . ?
C21 C20 C18 O5 176.9(6) . . . . ?
C21 C20 C18 C17 -1.5(10) . . . . ?
C21 C23 C24 C25 -176.7(6) . . . . ?
C21 C23 C24 C17 -1.3(10) . . . . ?
C42 C49 C54 C53 179(2) . . . . ?
C71 C65 C64 O10 -163.7(12) . . . . ?
C71 C65 C64 N3 15.9(13) . . . . ?
C71 C65 C75 C74 2.7(18) . . . . ?
C59 C58 C56 O9 -176.3(7) . . . . ?
C59 C58 C56 C55 1.7(11) . . . . ?
C65 C71 C72 C73 2(5) . . . . ?
C65 C75 C74 C73 -3(2) . . . . ?
C39 C40 C33 O4 -179.6(6) . . . . ?
C39 C40 C33 C34 -1.9(9) . . . . ?
C39 C40 C41 N8 -169.1(6) . . . . ?
C10 N2 N6 Cu2 -1.7(6) . . . . ?
C10 N2 N6 C9 178.4(6) . . . . ?
C10 C11 C12 C13 175.7(7) . . . . ?
C27 C28 C29 C30 0.2(9) . . . . ?
C27 C32 C31 C30 -0.8(11) . . . . ?
C33 C40 C39 C37 -1.5(10) . . . . ?
C33 C40 C41 N8 7.8(10) . . . . ?
C64 C65 C75 C74 177.1(10) . . . . ?
C64 C65 C70 C69 -176(2) . . . . ?
C64 C65 C66 C67 177(4) . . . . ?
C2 C4 C5 C7 -0.4(13) . . . . ?
C2 C4 C5 C6 178.0(9) . . . . ?
C28 C27 C32 C31 1.4(10) . . . . ?
C22 C21 C20 C18 -177.0(7) . . . . ?
C22 C21 C23 C24 178.3(7) . . . . ?
C16 C15 C14 C13 -2.2(13) . . . . ?
C16 C11 C12 C13 1.0(11) . . . . ?
C20 C21 C23 C24 0.1(11) . . . . ?
C34 C36 C37 C39 0.0(10) . . . . ?
C34 C36 C37 C38 179.9(7) . . . . ?
C7 C8 C1 O2 179.7(6) . . . . ?
C7 C8 C1 C2 0.8(9) . . . . ?
C7 C8 C9 N6 171.1(6) . . . . ?
C58 C59 C61 C62 -1.6(12) . . . . ?
C58 C56 C55 O3 -178.4(6) . . . . ?
C58 C56 C55 C62 -0.6(10) . . . . ?
C23 C21 C20 C18 1.2(11) . . . . ?
C41 N8 N4 C42 -175.6(6) . . . . ?
C41 C40 C39 C37 175.5(6) . . . . ?
C41 C40 C33 O4 3.6(9) . . . . ?
C41 C40 C33 C34 -178.8(6) . . . . ?
C29 C30 C31 C32 -0.2(11) . . . . ?
C15 C16 C11 C10 -174.8(6) . . . . ?
C15 C16 C11 C12 0.0(10) . . . . ?
C4 C2 C1 O2 177.6(6) . . . . ?
C4 C2 C1 C8 -3.5(10) . . . . ?
C1 C8 C7 C5 2.1(11) . . . . ?
C1 C8 C9 N6 -7.8(11) . . . . ?
C1 C2 C4 C5 3.3(12) . . . . ?
C61 C59 C58 C56 -0.5(12) . . . . ?
C61 C62 C63 N7 179.1(6) . . . . ?
C61 C62 C55 O3 176.2(6) . . . . ?
C61 C62 C55 C56 -1.5(9) . . . . ?
C37 C36 C34 O11 175.8(6) . . . . ?
C37 C36 C34 C33 -3.5(10) . . . . ?
C35 O11 C34 C33 -163.5(6) . . . . ?
C35 O11 C34 C36 17.2(10) . . . . ?
C11 C16 C15 C14 0.6(11) . . . . ?
C11 C12 C13 C14 -2.6(13) . . . . ?
C32 C27 C28 C29 -1.2(9) . . . . ?
C12 C13 C14 C15 3.3(14) . . . . ?
C9 C8 C7 C5 -176.9(7) . . . . ?
C9 C8 C1 O2 -1.4(10) . . . . ?
C9 C8 C1 C2 179.7(6) . . . . ?
C48 C47 C46 C45 -3(3) . . . . ?
C63 N7 N3 C64 176.5(5) . . . . ?
C63 C62 C61 C59 179.8(7) . . . . ?
C63 C62 C55 O3 -0.7(10) . . . . ?
C63 C62 C55 C56 -178.4(6) . . . . ?
C24 C17 C18 O5 -178.2(5) . . . . ?
C24 C17 C18 C20 0.3(9) . . . . ?
C60 C59 C58 C56 176.8(9) . . . . ?
C60 C59 C61 C62 -178.9(8) . . . . ?
C55 C62 C61 C59 2.6(11) . . . . ?
C55 C62 C63 N7 -3.8(10) . . . . ?
C47 C48 C43 C42 -178(2) . . . . ?
C47 C48 C43 C44 -2(3) . . . . ?
C47 C46 C45 C44 2(3) . . . . ?
C18 C17 C24 C23 1.0(9) . . . . ?
C18 C17 C24 C25 176.1(6) . . . . ?
C31 C30 C29 C28 0.5(10) . . . . ?
C19 O5 C18 C20 -36.5(9) . . . . ?
C19 O5 C18 C17 142.0(6) . . . . ?
C75 C65 C64 O10 22.0(11) . . . . ?
C75 C65 C64 N3 -158.3(8) . . . . ?
C3 O7 C2 C4 4.6(12) . . . . ?
C3 O7 C2 C1 -176.5(9) . . . . ?
C57 O9 C56 C58 -30.9(11) . . . . ?
C57 O9 C56 C55 150.9(8) . . . . ?
C74 C73 C72 C71 -3(5) . . . . ?
C70 C65 C64 O10 -11.9(15) . . . . ?
C70 C65 C64 N3 167.7(13) . . . . ?
C70 C65 C66 C67 7(6) . . . . ?
C70 C69 C68 C67 1(6) . . . . ?
C66 C65 C64 O10 177(2) . . . . ?
C66 C65 C64 N3 -3(2) . . . . ?
C66 C65 C70 C69 -5(4) . . . . ?
C66 C67 C68 C69 1(9) . . . . ?
C72 C71 C65 C64 -177(2) . . . . ?
C72 C71 C65 C75 -2(3) . . . . ?
C72 C73 C74 C75 3(3) . . . . ?
C45 C44 C43 C42 177.8(19) . . . . ?
C45 C44 C43 C48 1(3) . . . . ?
C43 C48 C47 C46 2(4) . . . . ?
C43 C44 C45 C46 -2(3) . . . . ?
C51 C50 C49 C42 -176(2) . . . . ?
C51 C50 C49 C54 0(3) . . . . ?
C50 C51 C52 C53 -2(4) . . . . ?
C50 C49 C54 C53 3(3) . . . . ?
C54 C53 C52 C51 4(3) . . . . ?
C52 C51 C50 C49 0(4) . . . . ?
C52 C53 C54 C49 -5(3) . . . . ?
C68 C67 C66 C65 -5(9) . . . . ?
C68 C69 C70 C65 1(5) . . . . ?
