#------------------------------------------------------------------------------
#$Date: 2023-09-20 01:56:07 +0300 (Wed, 20 Sep 2023) $
#$Revision: 286423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713992.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_7713992
loop_
_publ_author_name
'Raj, Manaswini'
'Makhal, Koushik'
'Raj, Dev'
'Mishra, Aman'
'Mallik, Bhabani S.'
'Padhi, Sumanta Kumar'
_publ_section_title
;
 Electrocatalytic Hydrogen Evolution by a Dinuclear Copper Complex and
 Mechanistic Elucidation through DFT Studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02733C
_journal_year                    2023
_chemical_formula_moiety         'C52 H32 Cu2 N8 O4, H2 O'
_chemical_formula_sum            'C52 H34 Cu2 N8 O5'
_chemical_formula_weight         977.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2g05qd
_audit_creation_date             2022-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-05-20 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                100.619(4)
_cell_angle_beta                 98.708(4)
_cell_angle_gamma                103.620(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5122(6)
_cell_length_b                   12.5503(7)
_cell_length_c                   15.0198(7)
_cell_measurement_reflns_used    8164
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4890
_cell_measurement_theta_min      2.5460
_cell_volume                     2029.38(19)
_computing_cell_refinement
;
'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
;
_computing_data_collection
;
'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
;
_computing_data_reduction
;
'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.8748
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  22.00   1.00   54.00    --   13.76 -57.00  90.00   74
  2  ω    -52.00  39.00   1.00   54.00    --   13.76 -77.00   0.00   91
  3  ω    -46.00  16.00   1.00   54.00    --   13.76 -38.00 150.00   62
  4  ω     -1.00  65.00   1.00   54.00    --   13.76  57.00   0.00   66
  5  ω     -9.00  80.00   1.00   54.00    --   13.76  77.00 120.00   89
  6  ω      1.00  82.00   1.00   54.00    --   13.76  38.00 -90.00   81
  7  ω    -76.00   1.00   1.00   54.00    --  -15.95 -38.00   0.00   77
  8  ω    -80.00 -52.00   1.00   54.00    --  -15.95 143.00 107.89   28
  9  ω    -80.00 -12.00   1.00   54.00    --  -15.95 143.00-175.40   68
 10  ω    -80.00 -37.00   1.00   54.00    --  -15.95 143.00 -22.34   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0062910000
_diffrn_orient_matrix_UB_12      0.0587267000
_diffrn_orient_matrix_UB_13      0.0073521000
_diffrn_orient_matrix_UB_21      -0.0574897000
_diffrn_orient_matrix_UB_22      -0.0107406000
_diffrn_orient_matrix_UB_23      -0.0298544000
_diffrn_orient_matrix_UB_31      -0.0291333000
_diffrn_orient_matrix_UB_32      -0.0021226000
_diffrn_orient_matrix_UB_33      0.0382540000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33134
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         1.86
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.6004
_exptl_crystal_description       block
_exptl_crystal_F_000             1001.7254
_exptl_crystal_size_max          25
_exptl_crystal_size_mid          22
_exptl_crystal_size_min          18
_refine_diff_density_max         0.5715
_refine_diff_density_min         -0.7252
_refine_diff_density_rms         0.1385
_refine_ls_d_res_high            0.7235
_refine_ls_d_res_low             10.9534
_refine_ls_goodness_of_fit_ref   1.0308
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    65
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0308
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0468P)²+0.2124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6372
_reflns_number_total             9807
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt02733c2.cif
_cod_data_source_block           Copper_SBO
_cod_database_code               7713992
_chemical_oxdiff_formula         'C104 H64 As4 N20 O6 '
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5a,H5b)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C36(H36a,H36b)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C45(H45), C38(H38), C15(H15), C41(H41), C46(H46),
 C23(H23), C31(H31), C21(H21), C32(H32), C39(H39), C40(H40), C22(H22), C12(H12),
  C14(H14), C6(H6), C47(H47), C49(H49), C30(H30), C4(H4), C2(H2), C5(H5),
 C48(H48), C29(H29), C28(H28), C13(H13), C3(H3)
;
_olex2_date_sample_data_collection 2018-05-07
_olex2_submission_original_sample_id Cu_SBO
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.712
_oxdiff_exptl_absorpt_empirical_full_min 0.652
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Cu1 Cu 0.23902(3) 0.37210(3) 0.59605(2) 0.03469(10) Uani 1.000000 .
Cu2 Cu 0.27188(3) 0.22424(3) 0.90295(2) 0.03555(10) Uani 1.000000 .
O4 O 0.27670(19) 0.32941(17) 1.02023(12) 0.0447(5) Uani 1.000000 .
O1 O 0.15500(18) 0.32461(18) 0.46989(12) 0.0464(5) Uani 1.000000 .
O3 O 0.37722(18) 0.15493(17) 0.96880(13) 0.0456(5) Uani 1.000000 .
O2 O 0.16396(18) 0.49802(16) 0.60233(12) 0.0422(5) Uani 1.000000 .
N2 N 0.32227(19) 0.45778(17) 0.72841(13) 0.0279(5) Uani 1.000000 .
N8 N 0.16810(19) 0.21355(18) 0.62859(14) 0.0298(5) Uani 1.000000 .
N6 N 0.15587(19) 0.30738(17) 0.85080(13) 0.0295(5) Uani 1.000000 .
N7 N 0.0634(2) 0.09020(18) 0.69778(14) 0.0320(5) Uani 1.000000 .
N4 N 0.3772(2) 0.23326(18) 0.80195(14) 0.0325(5) Uani 1.000000 .
N3 N 0.4912(2) 0.29911(19) 0.70609(15) 0.0355(5) Uani 1.000000 .
N1 N 0.3946(2) 0.35100(18) 0.53061(15) 0.0353(5) Uani 1.000000 .
N5 N 0.1455(2) 0.05487(18) 0.87941(14) 0.0338(5) Uani 1.000000 .
C43 C 0.1069(2) 0.1994(2) 0.69571(16) 0.0303(6) Uani 1.000000 .
O5 O 0.1002(2) 0.5742(3) 0.4391(2) 0.0808(8) Uani 1.000000 .
H5a H 0.128(3) 0.546(3) 0.483(2) 0.1213(12) Uiso 1.000000 G
H5b H 0.0233(6) 0.546(3) 0.423(3) 0.1213(12) Uiso 1.000000 G
C26 C 0.2916(2) 0.5574(2) 0.75027(17) 0.0293(6) Uani 1.000000 .
C18 C 0.3973(2) 0.4330(2) 0.79352(17) 0.0306(6) Uani 1.000000 .
C44 C 0.0930(2) 0.2929(2) 0.76544(17) 0.0310(6) Uani 1.000000 .
C17 C 0.4220(2) 0.3214(2) 0.76957(17) 0.0316(6) Uani 1.000000 .
C24 C 0.2054(2) 0.5760(2) 0.68040(19) 0.0347(6) Uani 1.000000 .
C33 C 0.0330(3) 0.0038(2) 0.83341(17) 0.0344(6) Uani 1.000000 .
C25 C 0.3413(3) 0.6359(2) 0.83587(18) 0.0347(6) Uani 1.000000 .
C52 C 0.1563(2) 0.3994(2) 0.91701(17) 0.0311(6) Uani 1.000000 .
C7 C 0.5108(3) 0.3572(2) 0.5593(2) 0.0400(7) Uani 1.000000 .
C37 C 0.0989(2) 0.0262(2) 0.62610(17) 0.0340(6) Uani 1.000000 .
C42 C 0.1648(2) 0.1048(2) 0.58374(17) 0.0326(6) Uani 1.000000 .
C19 C 0.4503(3) 0.5063(2) 0.87946(18) 0.0372(7) Uani 1.000000 .
H19 H 0.5030(3) 0.4863(2) 0.92269(18) 0.0447(8) Uiso 1.000000 R
C16 C 0.4181(3) 0.1463(2) 0.75627(18) 0.0358(6) Uani 1.000000 .
C9 C 0.3514(3) 0.3346(2) 0.43724(19) 0.0397(7) Uani 1.000000 .
C11 C 0.4900(3) 0.1864(2) 0.69629(19) 0.0372(7) Uani 1.000000 .
C20 C 0.4243(3) 0.6079(2) 0.89977(19) 0.0412(7) Uani 1.000000 .
H20 H 0.4618(3) 0.6585(2) 0.95601(19) 0.0495(8) Uiso 1.000000 R
C45 C 0.0221(3) 0.3634(2) 0.74110(18) 0.0367(7) Uani 1.000000 .
H45 H -0.0257(3) 0.3472(2) 0.68200(18) 0.0441(8) Uiso 1.000000 R
C38 C 0.0769(3) -0.0891(2) 0.59464(19) 0.0433(7) Uani 1.000000 .
H38 H 0.0307(3) -0.1399(2) 0.62220(19) 0.0520(9) Uiso 1.000000 R
C27 C 0.3165(3) 0.0679(3) 0.99607(19) 0.0425(7) Uani 1.000000 .
C51 C 0.0948(3) 0.4800(2) 0.89604(19) 0.0374(7) Uani 1.000000 .
C1 C 0.2255(3) 0.3274(2) 0.40921(19) 0.0440(7) Uani 1.000000 .
C50 C 0.2253(3) 0.4087(2) 1.00670(18) 0.0372(7) Uani 1.000000 .
C35 C 0.1934(3) 0.0126(2) 0.95036(17) 0.0353(7) Uani 1.000000 .
C10 C 0.5602(3) 0.3793(3) 0.6616(2) 0.0430(7) Uani 1.000000 .
H10a H 0.5592(3) 0.4547(3) 0.6907(2) 0.0516(9) Uiso 1.000000 R
H10b H 0.6445(3) 0.3762(3) 0.6714(2) 0.0516(9) Uiso 1.000000 R
C36 C -0.0215(3) 0.0477(3) 0.75397(19) 0.0405(7) Uani 1.000000 .
H36a H -0.0555(3) 0.1077(3) 0.77902(19) 0.0486(8) Uiso 1.000000 R
H36b H -0.0883(3) -0.0125(3) 0.71415(19) 0.0486(8) Uiso 1.000000 R
C15 C 0.3956(3) 0.0342(3) 0.7604(2) 0.0456(8) Uani 1.000000 .
H15 H 0.3482(3) 0.0058(3) 0.8001(2) 0.0547(9) Uiso 1.000000 R
C34 C 0.1247(3) -0.0812(2) 0.97793(19) 0.0417(7) Uani 1.000000 .
C41 C 0.2142(3) 0.0676(2) 0.50875(19) 0.0408(7) Uani 1.000000 .
H41 H 0.2589(3) 0.1178(2) 0.47998(19) 0.0490(9) Uiso 1.000000 R
C46 C 0.0240(3) 0.4571(3) 0.80569(19) 0.0408(7) Uani 1.000000 .
H46 H -0.0213(3) 0.5056(3) 0.78997(19) 0.0490(8) Uiso 1.000000 R
C8 C 0.4276(3) 0.3252(3) 0.3716(2) 0.0496(8) Uani 1.000000 .
C23 C 0.1701(3) 0.6744(3) 0.6985(2) 0.0461(8) Uani 1.000000 .
H23 H 0.1136(3) 0.6890(3) 0.6545(2) 0.0553(9) Uiso 1.000000 R
C31 C 0.0034(3) -0.1295(2) 0.9290(2) 0.0471(8) Uani 1.000000 .
H31 H -0.0460(3) -0.1896(2) 0.9456(2) 0.0565(10) Uiso 1.000000 R
C21 C 0.3039(3) 0.7367(2) 0.8512(2) 0.0474(8) Uani 1.000000 .
H21 H 0.3360(3) 0.7911(2) 0.9061(2) 0.0568(9) Uiso 1.000000 R
C32 C -0.0415(3) -0.0881(2) 0.85736(19) 0.0440(7) Uani 1.000000 .
H32 H -0.1213(3) -0.1205(2) 0.82446(19) 0.0528(9) Uiso 1.000000 R
C39 C 0.1266(3) -0.1247(3) 0.5208(2) 0.0493(8) Uani 1.000000 .
H39 H 0.1154(3) -0.2014(3) 0.4984(2) 0.0591(10) Uiso 1.000000 R
C40 C 0.1936(3) -0.0479(3) 0.4788(2) 0.0499(8) Uani 1.000000 .
H40 H 0.2257(3) -0.0751(3) 0.4288(2) 0.0599(10) Uiso 1.000000 R
C22 C 0.2200(3) 0.7523(3) 0.7839(2) 0.0523(9) Uani 1.000000 .
H22 H 0.1944(3) 0.8176(3) 0.7949(2) 0.0627(10) Uiso 1.000000 R
C12 C 0.5415(3) 0.1190(3) 0.6395(2) 0.0510(8) Uani 1.000000 .
H12 H 0.5893(3) 0.1470(3) 0.5999(2) 0.0612(10) Uiso 1.000000 R
C14 C 0.4456(3) -0.0342(3) 0.7038(2) 0.0554(9) Uani 1.000000 .
H14 H 0.4307(3) -0.1100(3) 0.7049(2) 0.0665(11) Uiso 1.000000 R
C6 C 0.5908(3) 0.3442(3) 0.4985(2) 0.0543(9) Uani 1.000000 .
H6 H 0.6713(3) 0.3460(3) 0.5209(2) 0.0652(11) Uiso 1.000000 R
C47 C 0.1117(3) 0.5778(3) 0.9659(2) 0.0483(8) Uani 1.000000 .
H47 H 0.0761(3) 0.6344(3) 0.9541(2) 0.0580(10) Uiso 1.000000 R
C49 C 0.2358(3) 0.5061(3) 1.0727(2) 0.0483(8) Uani 1.000000 .
H49 H 0.2801(3) 0.5164(3) 1.1323(2) 0.0580(9) Uiso 1.000000 R
C30 C 0.1795(4) -0.1189(3) 1.0520(2) 0.0529(9) Uani 1.000000 .
H30 H 0.1355(4) -0.1789(3) 1.0721(2) 0.0635(10) Uiso 1.000000 R
C4 C 0.3769(4) 0.3162(3) 0.2769(2) 0.0664(11) Uani 1.000000 .
H4 H 0.4239(4) 0.3083(3) 0.2322(2) 0.0797(13) Uiso 1.000000 R
C2 C 0.1836(4) 0.3237(3) 0.3157(2) 0.0581(9) Uani 1.000000 .
H2 H 0.1033(4) 0.3244(3) 0.2956(2) 0.0697(11) Uiso 1.000000 R
C5 C 0.5477(4) 0.3290(3) 0.4058(3) 0.0635(11) Uani 1.000000 .
H5 H 0.5999(4) 0.3211(3) 0.3650(3) 0.0761(13) Uiso 1.000000 R
C48 C 0.1811(3) 0.5884(3) 1.0509(2) 0.0538(9) Uani 1.000000 .
H48 H 0.1923(3) 0.6533(3) 1.0963(2) 0.0646(10) Uiso 1.000000 R
C29 C 0.2976(4) -0.0662(3) 1.0937(2) 0.0614(10) Uani 1.000000 .
H29 H 0.3338(4) -0.0920(3) 1.1420(2) 0.0737(12) Uiso 1.000000 R
C28 C 0.3670(3) 0.0254(3) 1.0668(2) 0.0564(9) Uani 1.000000 .
H28 H 0.4480(3) 0.0581(3) 1.0968(2) 0.0677(11) Uiso 1.000000 R
C13 C 0.5177(3) 0.0080(3) 0.6451(2) 0.0576(9) Uani 1.000000 .
H13 H 0.5509(3) -0.0404(3) 0.6086(2) 0.0691(11) Uiso 1.000000 R
C3 C 0.2602(4) 0.3191(3) 0.2526(2) 0.0687(12) Uani 1.000000 .
H3 H 0.2298(4) 0.3179(3) 0.1913(2) 0.0825(14) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O2 Cu1 O1 85.69(8) . . ?
N2 Cu1 O1 166.80(9) . . ?
N2 Cu1 O2 81.85(8) . . ?
N8 Cu1 O1 94.53(9) . . ?
N8 Cu1 O2 126.90(8) . . ?
N8 Cu1 N2 96.41(8) . . ?
N1 Cu1 O1 81.17(8) . . ?
N1 Cu1 O2 127.37(8) . . ?
N1 Cu1 N2 103.03(8) . . ?
N1 Cu1 N8 104.89(8) . . ?
O3 Cu2 O4 89.92(8) . . ?
N6 Cu2 O4 82.30(8) . . ?
N6 Cu2 O3 171.89(8) . . ?
N4 Cu2 O4 132.93(9) . . ?
N4 Cu2 O3 91.13(8) . . ?
N4 Cu2 N6 95.84(8) . . ?
N5 Cu2 O4 115.20(8) . . ?
N5 Cu2 O3 81.04(9) . . ?
N5 Cu2 N6 100.18(9) . . ?
N5 Cu2 N4 111.41(8) . . ?
C50 O4 Cu2 112.30(16) . . ?
C1 O1 Cu1 114.99(19) . . ?
C27 O3 Cu2 112.61(18) . . ?
C24 O2 Cu1 113.95(17) . . ?
C26 N2 Cu1 110.90(16) . . ?
C18 N2 Cu1 131.47(17) . . ?
C18 N2 C26 117.6(2) . . ?
C43 N8 Cu1 124.70(17) . . ?
C42 N8 Cu1 130.35(16) . . ?
C42 N8 C43 104.8(2) . . ?
C44 N6 Cu2 131.09(17) . . ?
C52 N6 Cu2 110.04(16) . . ?
C52 N6 C44 118.5(2) . . ?
C37 N7 C43 106.9(2) . . ?
C36 N7 C43 125.9(2) . . ?
C36 N7 C37 126.5(2) . . ?
C17 N4 Cu2 127.94(17) . . ?
C16 N4 Cu2 126.54(18) . . ?
C16 N4 C17 105.5(2) . . ?
C11 N3 C17 106.8(2) . . ?
C10 N3 C17 126.8(2) . . ?
C10 N3 C11 126.2(2) . . ?
C7 N1 Cu1 136.42(19) . . ?
C9 N1 Cu1 105.19(18) . . ?
C9 N1 C7 118.2(2) . . ?
C33 N5 Cu2 135.87(19) . . ?
C35 N5 Cu2 103.17(18) . . ?
C35 N5 C33 118.4(2) . . ?
N7 C43 N8 113.4(2) . . ?
C44 C43 N8 124.1(2) . . ?
C44 C43 N7 122.4(2) . . ?
H5b O5 H5a 109.5 . . ?
C24 C26 N2 115.1(2) . . ?
C25 C26 N2 122.7(2) . . ?
C25 C26 C24 122.2(2) . . ?
C17 C18 N2 116.1(2) . . ?
C19 C18 N2 122.8(2) . . ?
C19 C18 C17 121.1(2) . . ?
C43 C44 N6 115.6(2) . . ?
C45 C44 N6 123.0(2) . . ?
C45 C44 C43 121.3(2) . . ?
N3 C17 N4 112.8(2) . . ?
C18 C17 N4 125.5(2) . . ?
C18 C17 N3 121.6(2) . . ?
C26 C24 O2 118.0(2) . . ?
C23 C24 O2 124.1(3) . . ?
C23 C24 C26 117.9(3) . . ?
C36 C33 N5 119.5(2) . . ?
C32 C33 N5 122.5(3) . . ?
C32 C33 C36 117.9(3) . . ?
C20 C25 C26 117.1(2) . . ?
C21 C25 C26 118.1(3) . . ?
C21 C25 C20 124.7(3) . . ?
C51 C52 N6 121.9(2) . . ?
C50 C52 N6 115.2(2) . . ?
C50 C52 C51 122.9(2) . . ?
C10 C7 N1 118.7(2) . . ?
C6 C7 N1 123.0(3) . . ?
C6 C7 C10 118.3(3) . . ?
C42 C37 N7 105.3(2) . . ?
C38 C37 N7 131.9(3) . . ?
C38 C37 C42 122.8(2) . . ?
C37 C42 N8 109.6(2) . . ?
C41 C42 N8 130.6(3) . . ?
C41 C42 C37 119.8(3) . . ?
H19 C19 C18 120.21(16) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.21(16) . . ?
C11 C16 N4 109.4(2) . . ?
C15 C16 N4 130.9(3) . . ?
C15 C16 C11 119.7(2) . . ?
C1 C9 N1 116.4(2) . . ?
C8 C9 N1 122.3(3) . . ?
C8 C9 C1 121.3(3) . . ?
C16 C11 N3 105.5(2) . . ?
C12 C11 N3 131.4(3) . . ?
C12 C11 C16 123.1(3) . . ?
C19 C20 C25 120.0(3) . . ?
H20 C20 C25 120.00(16) . . ?
H20 C20 C19 120.00(16) . . ?
H45 C45 C44 120.48(16) . . ?
C46 C45 C44 119.0(3) . . ?
C46 C45 H45 120.48(17) . . ?
H38 C38 C37 121.61(17) . . ?
C39 C38 C37 116.8(3) . . ?
C39 C38 H38 121.61(19) . . ?
C35 C27 O3 119.3(3) . . ?
C28 C27 O3 123.3(3) . . ?
C28 C27 C35 117.5(3) . . ?
C46 C51 C52 117.0(2) . . ?
C47 C51 C52 117.6(3) . . ?
C47 C51 C46 125.3(3) . . ?
C9 C1 O1 119.9(2) . . ?
C2 C1 O1 123.3(3) . . ?
C2 C1 C9 116.9(3) . . ?
C52 C50 O4 118.8(2) . . ?
C49 C50 O4 125.0(3) . . ?
C49 C50 C52 116.1(3) . . ?
C27 C35 N5 116.6(3) . . ?
C34 C35 N5 122.5(3) . . ?
C34 C35 C27 120.9(3) . . ?
C7 C10 N3 113.1(2) . . ?
H10a C10 N3 108.96(14) . . ?
H10a C10 C7 108.96(15) . . ?
H10b C10 N3 108.96(14) . . ?
H10b C10 C7 108.96(15) . . ?
H10b C10 H10a 107.8 . . ?
C33 C36 N7 115.2(2) . . ?
H36a C36 N7 108.47(15) . . ?
H36a C36 C33 108.47(14) . . ?
H36b C36 N7 108.47(14) . . ?
H36b C36 C33 108.47(16) . . ?
H36b C36 H36a 107.5 . . ?
H15 C15 C16 121.03(16) . . ?
C14 C15 C16 117.9(3) . . ?
C14 C15 H15 121.0(2) . . ?
C31 C34 C35 116.7(3) . . ?
C30 C34 C35 119.2(3) . . ?
C30 C34 C31 124.1(3) . . ?
H41 C41 C42 121.51(17) . . ?
C40 C41 C42 117.0(3) . . ?
C40 C41 H41 121.51(18) . . ?
C51 C46 C45 120.2(3) . . ?
H46 C46 C45 119.89(17) . . ?
H46 C46 C51 119.89(15) . . ?
C4 C8 C9 118.3(3) . . ?
C5 C8 C9 116.7(3) . . ?
C5 C8 C4 125.1(3) . . ?
H23 C23 C24 120.14(18) . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.14(18) . . ?
H31 C31 C34 120.01(17) . . ?
C32 C31 C34 120.0(3) . . ?
C32 C31 H31 120.0(2) . . ?
H21 C21 C25 120.60(18) . . ?
C22 C21 C25 118.8(3) . . ?
C22 C21 H21 120.60(17) . . ?
C31 C32 C33 119.8(3) . . ?
H32 C32 C33 120.10(18) . . ?
H32 C32 C31 120.1(2) . . ?
H39 C39 C38 119.44(19) . . ?
C40 C39 C38 121.1(3) . . ?
C40 C39 H39 119.44(17) . . ?
C39 C40 C41 122.5(3) . . ?
H40 C40 C41 118.76(18) . . ?
H40 C40 C39 118.76(17) . . ?
C21 C22 C23 123.3(3) . . ?
H22 C22 C23 118.36(18) . . ?
H22 C22 C21 118.36(17) . . ?
H12 C12 C11 122.02(19) . . ?
C13 C12 C11 116.0(3) . . ?
C13 C12 H12 122.02(18) . . ?
H14 C14 C15 119.3(2) . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 H14 119.33(18) . . ?
H6 C6 C7 120.7(2) . . ?
C5 C6 C7 118.5(3) . . ?
C5 C6 H6 120.7(2) . . ?
H47 C47 C51 120.40(18) . . ?
C48 C47 C51 119.2(3) . . ?
C48 C47 H47 120.40(18) . . ?
H49 C49 C50 119.49(18) . . ?
C48 C49 C50 121.0(3) . . ?
C48 C49 H49 119.49(18) . . ?
H30 C30 C34 120.6(2) . . ?
C29 C30 C34 118.9(3) . . ?
C29 C30 H30 120.55(19) . . ?
H4 C4 C8 120.2(2) . . ?
C3 C4 C8 119.6(3) . . ?
C3 C4 H4 120.2(2) . . ?
H2 C2 C1 119.5(2) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5(2) . . ?
C6 C5 C8 121.3(3) . . ?
H5 C5 C8 119.35(18) . . ?
H5 C5 C6 119.3(2) . . ?
C49 C48 C47 122.9(3) . . ?
H48 C48 C47 118.55(18) . . ?
H48 C48 C49 118.55(18) . . ?
H29 C29 C30 118.66(19) . . ?
C28 C29 C30 122.7(3) . . ?
C28 C29 H29 118.7(2) . . ?
C29 C28 C27 120.8(3) . . ?
H28 C28 C27 119.6(2) . . ?
H28 C28 C29 119.6(2) . . ?
C14 C13 C12 122.0(3) . . ?
H13 C13 C12 118.98(18) . . ?
H13 C13 C14 118.98(18) . . ?
C2 C3 C4 122.5(3) . . ?
H3 C3 C4 118.8(2) . . ?
H3 C3 C2 118.8(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 O1 1.9076(18) . ?
Cu1 O2 1.9663(18) . ?
Cu1 N2 2.044(2) . ?
Cu1 N8 2.140(2) . ?
Cu1 N1 2.215(2) . ?
Cu2 O4 1.9817(18) . ?
Cu2 O3 1.9121(19) . ?
Cu2 N6 2.031(2) . ?
Cu2 N4 2.084(2) . ?
Cu2 N5 2.207(2) . ?
O4 C50 1.303(3) . ?
O1 C1 1.309(3) . ?
O3 C27 1.320(3) . ?
O2 C24 1.322(3) . ?
N2 C26 1.374(3) . ?
N2 C18 1.335(3) . ?
N8 C43 1.329(3) . ?
N8 C42 1.395(3) . ?
N6 C44 1.331(3) . ?
N6 C52 1.376(3) . ?
N7 C43 1.352(3) . ?
N7 C37 1.393(3) . ?
N7 C36 1.456(3) . ?
N4 C17 1.315(3) . ?
N4 C16 1.395(3) . ?
N3 C17 1.363(3) . ?
N3 C11 1.391(3) . ?
N3 C10 1.457(3) . ?
N1 C7 1.320(4) . ?
N1 C9 1.375(3) . ?
N5 C33 1.320(3) . ?
N5 C35 1.374(3) . ?
C43 C44 1.478(4) . ?
O5 H5a 0.8501 . ?
O5 H5b 0.8499 . ?
C26 C24 1.423(4) . ?
C26 C25 1.413(3) . ?
C18 C17 1.485(4) . ?
C18 C19 1.395(4) . ?
C44 C45 1.397(4) . ?
C24 C23 1.381(4) . ?
C33 C36 1.516(4) . ?
C33 C32 1.405(4) . ?
C25 C20 1.400(4) . ?
C25 C21 1.421(4) . ?
C52 C51 1.419(4) . ?
C52 C50 1.426(4) . ?
C7 C10 1.506(4) . ?
C7 C6 1.407(4) . ?
C37 C42 1.406(4) . ?
C37 C38 1.386(4) . ?
C42 C41 1.391(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(4) . ?
C16 C11 1.395(4) . ?
C16 C15 1.385(4) . ?
C9 C1 1.424(4) . ?
C9 C8 1.423(4) . ?
C11 C12 1.386(4) . ?
C20 H20 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.373(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(4) . ?
C27 C35 1.424(4) . ?
C27 C28 1.385(4) . ?
C51 C46 1.414(4) . ?
C51 C47 1.413(4) . ?
C1 C2 1.402(4) . ?
C50 C49 1.392(4) . ?
C35 C34 1.422(4) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C36 H36a 0.9700 . ?
C36 H36b 0.9700 . ?
C15 H15 0.9300 . ?
C15 C14 1.379(4) . ?
C34 C31 1.408(4) . ?
C34 C30 1.407(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.387(4) . ?
C46 H46 0.9300 . ?
C8 C4 1.426(5) . ?
C8 C5 1.387(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.407(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.364(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(4) . ?
C32 H32 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.394(4) . ?
C40 H40 0.9300 . ?
C22 H22 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.377(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.389(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.367(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.366(4) . ?
C49 H49 0.9300 . ?
C49 C48 1.392(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.358(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.348(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(5) . ?
C5 H5 0.9300 . ?
C48 H48 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.400(5) . ?
C28 H28 0.9300 . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?
