#------------------------------------------------------------------------------
#$Date: 2021-11-06 21:50:40 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270423 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243694.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_7243694
loop_
_publ_author_name
'Malaza, Siphelele S. P.'
'Mehlana, Gift'
'Cheung, Ocean'
'Hunter, Roger'
'Makhubela, Banothile C. E.'
_publ_section_title
;
 Crystalline Cu(ii) metal--organic frameworks based on a carboxamide
 pincer ligand and an NCONCON--Pd(ii) pincer complex
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              7418
_journal_page_last               7424
_journal_paper_doi               10.1039/D1CE00999K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C57 H67 Cu2 N11 O21'
_chemical_formula_weight         1369.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-03-01 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.5880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4117(12)
_cell_length_b                   11.5851(6)
_cell_length_c                   25.3771(14)
_cell_measurement_reflns_used    15369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.70
_cell_volume                     6118.8(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            128836
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.434
_diffrn_reflns_theta_min         1.651
_exptl_absorpt_coefficient_mu    0.782
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.995
_exptl_transmission_factor_min   0.950
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         15369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0420P)²+5.2484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11842
_reflns_number_total             15369
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00999k2.cif
_cod_data_source_block
C:\Users\GIFTME~1\DOCUME~1\MYPHDS~1\Sphe\Cumof\spe2
_cod_depositor_comments
'Adding full bibliography for 7243694--7243695.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243694
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cu1 Cu 0.21786(2) 0.83644(2) 0.23605(2) 0.01571(6) Uani 1 1 d . . . . .
Cu2 Cu 0.29779(2) 0.66079(2) 0.26273(2) 0.01548(6) Uani 1 1 d . . . . .
O1 O 0.23945(6) 0.57745(12) 0.20440(6) 0.0238(3) Uani 1 1 d . . . . .
N2 N 0.56964(7) 1.33423(14) 0.52281(7) 0.0186(3) Uani 1 1 d . . . . .
O3 O 0.16899(7) 0.72452(12) 0.18491(6) 0.0232(3) Uani 1 1 d . . . . .
O4 O 0.24409(7) -0.10838(12) -0.18909(6) 0.0231(3) Uani 1 1 d . . . . .
N5 N -0.05661(7) 0.17096(14) -0.02809(6) 0.0172(3) Uani 1 1 d . . . . .
O6 O 0.26531(6) 1.61013(12) 0.68251(6) 0.0223(3) Uani 1 1 d . . . . .
O7 O -0.07485(7) -0.06333(13) -0.12064(6) 0.0289(3) Uani 1 1 d . . . . .
O8 O 0.33536(7) 1.75395(12) 0.70978(6) 0.0249(3) Uani 1 1 d . . . . .
O9 O 0.34640(7) 0.76207(12) 0.31935(6) 0.0236(3) Uani 1 1 d . . . . .
O10 O 0.18130(7) -0.26544(12) -0.20726(6) 0.0237(3) Uani 1 1 d . . . . .
O11 O 0.28329(6) 0.91578(12) 0.29088(6) 0.0227(3) Uani 1 1 d . . . . .
O12 O 0.38335(7) 0.55040(13) 0.26901(6) 0.0271(3) Uani 1 1 d . . . . .
O13 O -0.09092(7) 0.40983(14) 0.04800(7) 0.0320(4) Uani 1 1 d . . . . .
N14 N 0.50775(8) 1.17094(15) 0.45552(7) 0.0221(4) Uani 1 1 d . . . . .
H14 H 0.490666 1.223983 0.471255 0.027 Uiso 1 1 calc R U . . .
N15 N 0.49777(7) 1.46776(15) 0.57554(7) 0.0205(3) Uani 1 1 d . . . . .
H15 H 0.483861 1.410910 0.554218 0.025 Uiso 1 1 calc R U . . .
O16 O 0.14720(7) 0.97262(14) 0.22265(7) 0.0262(3) Uani 1 1 d . . . . .
C17 C 0.59903(9) 1.42132(17) 0.55279(8) 0.0186(4) Uani 1 1 d . . . . .
C18 C 0.37994(9) 0.94569(17) 0.35508(8) 0.0198(4) Uani 1 1 d . . . . .
N19 N 0.01575(8) 0.03542(14) -0.07941(7) 0.0202(3) Uani 1 1 d . . . . .
H19 H 0.030285 0.088012 -0.055794 0.024 Uiso 1 1 calc R U . . .
N20 N 0.00487(8) 0.32825(14) 0.04342(7) 0.0210(3) Uani 1 1 d . . . . .
H20 H 0.021574 0.272917 0.028764 0.025 Uiso 1 1 calc R U . . .
C21 C 0.19584(9) -0.16816(17) -0.18571(8) 0.0193(4) Uani 1 1 d . . . . .
C22 C 0.15079(9) 0.42775(18) 0.14040(8) 0.0228(4) Uani 1 1 d . . . . .
H22 H 0.189712 0.397138 0.159457 0.027 Uiso 1 1 calc R U . . .
O23 O 0.58668(7) 1.57875(14) 0.60828(7) 0.0331(4) Uani 1 1 d . . . . .
C24 C 0.06075(9) -0.02035(17) -0.10408(8) 0.0196(4) Uani 1 1 d . . . . .
C25 C 0.31714(9) 1.66315(17) 0.68346(8) 0.0196(4) Uani 1 1 d . . . . .
C26 C 0.45320(9) 1.52092(17) 0.60104(8) 0.0188(4) Uani 1 1 d . . . . .
C27 C 0.33291(9) 0.86838(17) 0.31902(8) 0.0195(4) Uani 1 1 d . . . . .
O28 O 0.60289(7) 1.09397(14) 0.44702(7) 0.0374(4) Uani 1 1 d . . . . .
C30 C 0.56037(9) 1.49754(17) 0.58138(8) 0.0211(4) Uani 1 1 d . . . . .
C31 C 0.18595(9) 0.62145(17) 0.18048(8) 0.0196(4) Uani 1 1 d . . . . .
C32 C -0.09300(9) 0.24421(17) -0.00760(8) 0.0190(4) Uani 1 1 d . . . . .
C33 C 0.07946(9) 0.58902(17) 0.11649(8) 0.0211(4) Uani 1 1 d . . . . .
H33 H 0.070584 0.666898 0.119841 0.025 Uiso 1 1 calc R U . . .
C34 C 0.13802(9) 0.54443(17) 0.14482(8) 0.0192(4) Uani 1 1 d . . . . .
C35 C -0.06003(9) 0.33620(18) 0.03070(8) 0.0208(4) Uani 1 1 d . . . . .
C36 C 0.57221(9) 1.16817(18) 0.46504(9) 0.0235(4) Uani 1 1 d . . . . .
C37 C 0.15081(9) -0.11801(17) -0.15455(8) 0.0192(4) Uani 1 1 d . . . . .
C38 C 0.60547(9) 1.26591(17) 0.49913(8) 0.0203(4) Uani 1 1 d . . . . .
C39 C 0.36230(9) 1.61426(17) 0.65241(8) 0.0194(4) Uani 1 1 d . . . . .
C41 C 0.04760(9) 0.40274(17) 0.07861(8) 0.0196(4) Uani 1 1 d . . . . .
C42 C -0.08700(9) 0.09219(17) -0.06329(8) 0.0181(4) Uani 1 1 d . . . . .
N43 N -0.02171(10) 0.83281(18) 0.24780(9) 0.0366(5) Uani 1 1 d . . . . .
C44 C 0.10561(9) 0.35669(18) 0.10762(8) 0.0227(4) Uani 1 1 d . . . . .
H44 H 0.114073 0.278426 0.105029 0.027 Uiso 1 1 calc R U . . .
C45 C -0.15979(9) 0.24177(19) -0.02136(9) 0.0260(4) Uani 1 1 d . . . . .
H45 H -0.183362 0.294825 -0.006477 0.031 Uiso 1 1 calc R U . . .
C46 C 0.67059(10) 1.28266(19) 0.50419(9) 0.0264(4) Uani 1 1 d . . . . .
H46 H 0.693928 1.233295 0.487158 0.032 Uiso 1 1 calc R U . . .
C47 C 0.46609(9) 1.09297(17) 0.42153(8) 0.0204(4) Uani 1 1 d . . . . .
C48 C 0.34800(9) 1.51682(18) 0.62029(9) 0.0243(4) Uani 1 1 d . . . . .
H48 H 0.308066 1.481724 0.616099 0.029 Uiso 1 1 calc R U . . .
C49 C 0.11627(9) 0.04030(19) -0.10649(9) 0.0248(4) Uani 1 1 d . . . . .
H49 H 0.123485 0.113326 -0.091038 0.030 Uiso 1 1 calc R U . . .
C50 C 0.37081(10) 1.06431(18) 0.35150(9) 0.0249(4) Uani 1 1 d . . . . .
H50 H 0.335535 1.094303 0.326652 0.030 Uiso 1 1 calc R U . . .
C51 C 0.41340(10) 1.13828(18) 0.38433(9) 0.0254(4) Uani 1 1 d . . . . .
H51 H 0.406982 1.217659 0.381649 0.031 Uiso 1 1 calc R U . . .
C52 C -0.19030(9) 0.1597(2) -0.05731(9) 0.0285(5) Uani 1 1 d . . . . .
H52 H -0.234923 0.156032 -0.067150 0.034 Uiso 1 1 calc R U . . .
C54 C -0.04783(9) 0.01288(17) -0.08987(8) 0.0200(4) Uani 1 1 d . . . . .
C55 C 0.42233(10) 1.66507(19) 0.65786(9) 0.0275(5) Uani 1 1 d . . . . .
H55 H 0.432118 1.731613 0.678668 0.033 Uiso 1 1 calc R U . . .
C57 C 0.09667(10) -0.17929(18) -0.15015(8) 0.0239(4) Uani 1 1 d . . . . .
H57 H 0.090530 -0.253852 -0.163972 0.029 Uiso 1 1 calc R U . . .
N58 N 0.48329(9) 0.58453(17) 0.25548(8) 0.0303(4) Uani 1 1 d . . . . .
C59 C 0.43295(10) 0.90105(18) 0.39197(8) 0.0223(4) Uani 1 1 d . . . . .
H59 H 0.439597 0.821691 0.394240 0.027 Uiso 1 1 calc R U . . .
C61 C 0.05146(10) -0.13110(18) -0.12542(9) 0.0239(4) Uani 1 1 d . . . . .
H61 H 0.015089 -0.172857 -0.123152 0.029 Uiso 1 1 calc R U . . .
C62 C 0.16088(9) -0.00810(18) -0.13193(9) 0.0237(4) Uani 1 1 d . . . . .
H62 H 0.197574 0.033060 -0.133844 0.028 Uiso 1 1 calc R U . . .
C63 C 0.03418(9) 0.51936(18) 0.08338(8) 0.0225(4) Uani 1 1 d . . . . .
H63 H -0.004802 0.550102 0.064515 0.027 Uiso 1 1 calc R U . . .
C66 C 0.66430(10) 1.4453(2) 0.55993(9) 0.0282(5) Uani 1 1 d . . . . .
H66 H 0.683058 1.507625 0.580893 0.034 Uiso 1 1 calc R U . . .
C68 C 0.47602(10) 0.97455(18) 0.42543(8) 0.0229(4) Uani 1 1 d . . . . .
H68 H 0.511297 0.944624 0.450293 0.027 Uiso 1 1 calc R U . . .
C69 C 0.27904(13) 0.3350(2) 0.28435(10) 0.0379(6) Uani 1 1 d . . . . .
H69A H 0.312980 0.390761 0.293786 0.057 Uiso 1 1 calc R U . . .
H69B H 0.282739 0.280114 0.313279 0.057 Uiso 1 1 calc R U . . .
H69C H 0.238279 0.373418 0.278537 0.057 Uiso 1 1 calc R U . . .
O70 O 0.32231(9) 0.27499(16) 0.15895(7) 0.0432(4) Uani 1 1 d . . . . .
C72 C 0.46780(10) 1.61926(19) 0.63317(9) 0.0278(5) Uani 1 1 d . . . . .
H72 H 0.507930 1.653877 0.637977 0.033 Uiso 1 1 calc R U . . .
C73 C -0.15352(9) 0.08240(19) -0.07866(9) 0.0245(4) Uani 1 1 d . . . . .
H73 H -0.172864 0.025219 -0.102740 0.029 Uiso 1 1 calc R U . . .
N74 N 0.28378(9) 0.27516(15) 0.23497(8) 0.0279(4) Uani 1 1 d . . . . .
C75 C 0.70020(10) 1.3742(2) 0.53504(10) 0.0336(5) Uani 1 1 d . . . . .
H75 H 0.743880 1.387596 0.538974 0.040 Uiso 1 1 calc R U . . .
C76 C 0.39255(9) 1.47088(18) 0.59428(9) 0.0246(4) Uani 1 1 d . . . . .
H76 H 0.381931 1.406335 0.572208 0.030 Uiso 1 1 calc R U . . .
C78 C 0.31920(11) 0.3174(2) 0.20272(10) 0.0322(5) Uani 1 1 d . . . . .
H78 H 0.343240 0.383496 0.214086 0.039 Uiso 1 1 calc R U . . .
C82 C 0.24343(12) 0.1746(2) 0.21854(11) 0.0374(6) Uani 1 1 d . . . . .
H82A H 0.200058 0.199017 0.203445 0.056 Uiso 1 1 calc R U . . .
H82B H 0.244532 0.126395 0.249499 0.056 Uiso 1 1 calc R U . . .
H82C H 0.259000 0.132034 0.191796 0.056 Uiso 1 1 calc R U . . .
O29 O 0.41205(9) 0.28185(17) 0.50211(8) 0.0339(4) Uani 1 1 d . . . . .
O40 O 0.09391(8) 0.26903(18) 0.47883(9) 0.0539(6) Uani 1 1 d . . . . .
O56 O 0.39503(11) 0.34841(19) 0.08928(9) 0.0488(5) Uani 1 1 d . . . . .
C1 C 0.43561(10) 0.60196(19) 0.27957(9) 0.0266(4) Uani 1 1 d . . . . .
H1 H 0.441782 0.657588 0.306727 0.032 Uiso 1 1 calc R U . . .
O2 O 0.04849(9) 0.98153(17) 0.27270(9) 0.0548(6) Uani 1 1 d . . . . .
C3 C -0.00119(13) 0.9287(2) 0.27402(12) 0.0439(6) Uani 1 1 d . . . . .
H3 H -0.026573 0.959599 0.295645 0.053 Uiso 1 1 calc R U . . .
C9 C 0.01312(13) 0.7788(2) 0.21152(12) 0.0436(6) Uani 1 1 d . . . . .
H9A H -0.000706 0.811678 0.175959 0.065 Uiso 1 1 calc R U . . .
H9B H 0.004675 0.697320 0.209754 0.065 Uiso 1 1 calc R U . . .
H9C H 0.058359 0.791724 0.224905 0.065 Uiso 1 1 calc R U . . .
C12 C 0.54319(11) 0.6477(2) 0.27080(12) 0.0430(6) Uani 1 1 d . . . . .
H12A H 0.541917 0.698432 0.300433 0.065 Uiso 1 1 calc R U . . .
H12B H 0.549212 0.692166 0.240461 0.065 Uiso 1 1 calc R U . . .
H12C H 0.578147 0.594311 0.281656 0.065 Uiso 1 1 calc R U . . .
C11 C 0.47725(15) 0.5012(3) 0.21209(13) 0.0573(8) Uani 1 1 d . . . . .
H11A H 0.501946 0.433637 0.225366 0.086 Uiso 1 1 calc R U . . .
H11B H 0.492895 0.534343 0.182983 0.086 Uiso 1 1 calc R U . . .
H11C H 0.432909 0.480253 0.199131 0.086 Uiso 1 1 calc R U . . .
C13 C -0.08144(15) 0.7793(3) 0.25214(15) 0.0652(10) Uani 1 1 d . . . . .
H13A H -0.098758 0.820171 0.278393 0.098 Uiso 1 1 calc R U . . .
H13B H -0.073576 0.700420 0.263360 0.098 Uiso 1 1 calc R U . . .
H13C H -0.111582 0.781791 0.217554 0.098 Uiso 1 1 calc R U . . .
N6 N 0.19208(9) 0.19784(19) 0.51869(8) 0.0348(4) Uani 1 1 d . . . . .
N8 N 0.23323(11) 1.0730(2) 0.40332(9) 0.0430(5) Uani 1 1 d . . . . .
C4 C 0.13168(11) 0.1884(2) 0.49180(10) 0.0366(6) Uani 1 1 d . . . . .
H4 H 0.116344 0.114584 0.481793 0.044 Uiso 1 1 calc R U . . .
C16 C 0.28227(13) 1.1378(3) 0.42902(11) 0.0452(7) Uani 1 1 d . . . . .
H16 H 0.317071 1.099283 0.450757 0.054 Uiso 1 1 calc R U . . .
C28 C 0.22101(16) 0.3087(3) 0.53635(14) 0.0578(8) Uani 1 1 d . . . . .
H28A H 0.189932 0.368850 0.524870 0.087 Uiso 1 1 calc R U . . .
H28B H 0.257145 0.321278 0.520703 0.087 Uiso 1 1 calc R U . . .
H28C H 0.235112 0.309480 0.575162 0.087 Uiso 1 1 calc R U . . .
C43 C 0.23370(16) 0.9472(3) 0.40915(14) 0.0575(8) Uani 1 1 d . . . . .
H43A H 0.272852 0.923568 0.433752 0.086 Uiso 1 1 calc R U . . .
H43B H 0.230843 0.911911 0.374426 0.086 Uiso 1 1 calc R U . . .
H43C H 0.197704 0.923585 0.423076 0.086 Uiso 1 1 calc R U . . .
C10 C 0.17851(16) 1.1234(4) 0.36721(14) 0.0682(10) Uani 1 1 d . . . . .
H10A H 0.182103 1.206020 0.368920 0.102 Uiso 1 1 calc R U . . .
H10B H 0.140117 1.100062 0.377647 0.102 Uiso 1 1 calc R U . . .
H10C H 0.176630 1.098063 0.330861 0.102 Uiso 1 1 calc R U . . .
O5 O 0.28615(10) 1.24388(19) 0.42688(9) 0.0553(5) Uani 1 1 d . . . . .
C6 C 0.22971(13) 0.0951(3) 0.53857(11) 0.0486(7) Uani 1 1 d . . . . .
H6A H 0.236315 0.090701 0.577269 0.073 Uiso 1 1 calc R U . . .
H6B H 0.270535 0.099303 0.529160 0.073 Uiso 1 1 calc R U . . .
H6C H 0.207040 0.027621 0.522369 0.073 Uiso 1 1 calc R U . . .
O14 O 0.70816(15) 1.1133(3) 0.39942(13) 0.1046(10) Uani 1 1 d . . . . .
H2 H 0.1197(16) 0.969(3) 0.2372(14) 0.059(10) Uiso 1 1 d . . . . .
H5 H 0.1311(15) 1.001(3) 0.1916(14) 0.062(10) Uiso 1 1 d . . . . .
H6 H 0.3737(17) 0.285(3) 0.4762(14) 0.063(10) Uiso 1 1 d . . . . .
H7 H 0.3662(16) 0.325(3) 0.1114(13) 0.062(10) Uiso 1 1 d . . . . .
H8 H 0.4078(14) 0.241(3) 0.5235(13) 0.040(9) Uiso 1 1 d . . . . .
H9 H 0.3911(19) 0.415(4) 0.0826(16) 0.084(14) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O11 164.98(6) . . ?
O3 Cu1 O10 88.01(6) . 4_566 ?
O11 Cu1 O10 91.02(6) . 4_566 ?
O3 Cu1 O6 91.88(6) . 4_585 ?
O11 Cu1 O6 86.78(6) . 4_585 ?
O10 Cu1 O6 171.12(6) 4_566 4_585 ?
O3 Cu1 O16 97.71(6) . . ?
O11 Cu1 O16 97.30(6) . . ?
O10 Cu1 O16 92.08(6) 4_566 . ?
O6 Cu1 O16 96.73(6) 4_585 . ?
O3 Cu1 Cu2 82.69(4) . . ?
O11 Cu1 Cu2 82.37(4) . . ?
O10 Cu1 Cu2 80.57(4) 4_566 . ?
O6 Cu1 Cu2 90.61(4) 4_585 . ?
O16 Cu1 Cu2 172.63(5) . . ?
O1 Cu2 O9 171.48(6) . . ?
O1 Cu2 O4 87.44(6) . 4_566 ?
O9 Cu2 O4 90.94(6) . 4_566 ?
O1 Cu2 O8 91.25(6) . 4_585 ?
O9 Cu2 O8 88.18(6) . 4_585 ?
O4 Cu2 O8 165.19(6) 4_566 4_585 ?
O1 Cu2 O12 98.07(6) . . ?
O9 Cu2 O12 90.29(6) . . ?
O4 Cu2 O12 111.93(6) 4_566 . ?
O8 Cu2 O12 82.86(6) 4_585 . ?
O1 Cu2 Cu1 85.76(4) . . ?
O9 Cu2 Cu1 85.82(4) . . ?
O4 Cu2 Cu1 87.64(4) 4_566 . ?
O8 Cu2 Cu1 77.55(4) 4_585 . ?
O12 Cu2 Cu1 160.13(4) . . ?
C31 O1 Cu2 120.54(13) . . ?
C17 N2 C38 117.47(16) . . ?
C31 O3 Cu1 124.53(13) . . ?
C21 O4 Cu2 118.77(12) . 4_565 ?
C42 N5 C32 117.21(16) . . ?
C25 O6 Cu1 115.18(12) . 4_586 ?
C25 O8 Cu2 130.64(13) . 4_586 ?
C27 O9 Cu2 119.89(13) . . ?
C21 O10 Cu1 126.17(12) . 4_565 ?
C27 O11 Cu1 124.51(13) . . ?
C1 O12 Cu2 115.30(14) . . ?
C36 N14 C47 124.68(17) . . ?
C30 N15 C26 126.47(17) . . ?
N2 C17 C66 123.42(18) . . ?
N2 C17 C30 118.70(16) . . ?
C66 C17 C30 117.87(17) . . ?
C50 C18 C59 119.51(18) . . ?
C50 C18 C27 119.36(19) . . ?
C59 C18 C27 121.13(18) . . ?
C54 N19 C24 125.59(17) . . ?
C35 N20 C41 125.82(17) . . ?
O10 C21 O4 125.71(17) . . ?
O10 C21 C37 116.85(17) . . ?
O4 C21 C37 117.43(17) . . ?
C44 C22 C34 120.19(19) . . ?
C61 C24 C49 119.59(17) . . ?
C61 C24 N19 122.81(17) . . ?
C49 C24 N19 117.60(18) . . ?
O8 C25 O6 125.32(17) . . ?
O8 C25 C39 115.99(17) . . ?
O6 C25 C39 118.67(17) . . ?
C72 C26 C76 119.08(17) . . ?
C72 C26 N15 122.77(17) . . ?
C76 C26 N15 118.14(17) . . ?
O11 C27 O9 126.14(18) . . ?
O11 C27 C18 116.41(17) . . ?
O9 C27 C18 117.44(18) . . ?
O23 C30 N15 124.84(18) . . ?
O23 C30 C17 119.17(17) . . ?
N15 C30 C17 115.98(17) . . ?
O3 C31 O1 125.72(18) . . ?
O3 C31 C34 116.63(17) . . ?
O1 C31 C34 117.63(18) . . ?
N5 C32 C45 123.25(18) . . ?
N5 C32 C35 118.28(16) . . ?
C45 C32 C35 118.43(17) . . ?
C63 C33 C34 121.03(19) . . ?
C22 C34 C33 119.39(18) . . ?
C22 C34 C31 120.66(18) . . ?
C33 C34 C31 119.94(18) . . ?
O13 C35 N20 124.99(19) . . ?
O13 C35 C32 121.06(17) . . ?
N20 C35 C32 113.95(16) . . ?
O28 C36 N14 124.32(19) . . ?
O28 C36 C38 121.21(18) . . ?
N14 C36 C38 114.45(17) . . ?
C57 C37 C62 119.13(17) . . ?
C57 C37 C21 119.82(18) . . ?
C62 C37 C21 120.99(17) . . ?
N2 C38 C46 123.15(18) . . ?
N2 C38 C36 117.44(16) . . ?
C46 C38 C36 119.40(17) . . ?
C48 C39 C55 118.38(17) . . ?
C48 C39 C25 122.58(18) . . ?
C55 C39 C25 118.98(18) . . ?
C63 C41 C44 120.16(18) . . ?
C63 C41 N20 122.10(18) . . ?
C44 C41 N20 117.70(18) . . ?
N5 C42 C73 123.36(17) . . ?
N5 C42 C54 118.80(16) . . ?
C73 C42 C54 117.78(17) . . ?
C3 N43 C13 121.2(2) . . ?
C3 N43 C9 121.5(2) . . ?
C13 N43 C9 117.2(2) . . ?
C22 C44 C41 119.93(19) . . ?
C52 C45 C32 118.81(18) . . ?
C75 C46 C38 118.61(19) . . ?
C68 C47 C51 120.46(18) . . ?
C68 C47 N14 121.63(19) . . ?
C51 C47 N14 117.90(18) . . ?
C39 C48 C76 120.76(19) . . ?
C62 C49 C24 120.19(19) . . ?
C51 C50 C18 120.8(2) . . ?
C50 C51 C47 119.4(2) . . ?
C45 C52 C73 118.86(18) . . ?
O7 C54 N19 124.48(18) . . ?
O7 C54 C42 119.61(17) . . ?
N19 C54 C42 115.84(17) . . ?
C72 C55 C39 121.71(19) . . ?
C37 C57 C61 121.03(19) . . ?
C1 N58 C11 120.9(2) . . ?
C1 N58 C12 122.0(2) . . ?
C11 N58 C12 117.2(2) . . ?
C68 C59 C18 120.22(19) . . ?
C57 C61 C24 119.77(19) . . ?
C49 C62 C37 120.22(19) . . ?
C33 C63 C41 119.29(19) . . ?
C75 C66 C17 118.12(19) . . ?
C47 C68 C59 119.59(19) . . ?
C55 C72 C26 119.64(19) . . ?
C52 C73 C42 118.49(19) . . ?
C78 N74 C82 120.3(2) . . ?
C78 N74 C69 121.2(2) . . ?
C82 N74 C69 118.15(19) . . ?
C66 C75 C46 119.22(19) . . ?
C48 C76 C26 120.42(19) . . ?
O70 C78 N74 124.5(2) . . ?
O12 C1 N58 125.5(2) . . ?
O2 C3 N43 126.3(2) . . ?
C4 N6 C28 122.0(2) . . ?
C4 N6 C6 120.4(2) . . ?
C28 N6 C6 117.0(2) . . ?
C16 N8 C10 121.1(3) . . ?
C16 N8 C43 121.7(3) . . ?
C10 N8 C43 117.1(3) . . ?
O40 C4 N6 125.5(3) . . ?
O5 C16 N8 126.4(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
Cu1 O3 1.9551(14) . ?
Cu1 O11 1.9564(14) . ?
Cu1 O10 1.9718(13) 4_566 ?
Cu1 O6 1.9775(13) 4_585 ?
Cu1 O16 2.1568(16) . ?
Cu1 Cu2 2.6427(3) . ?
Cu2 O1 1.9532(14) . ?
Cu2 O9 1.9550(14) . ?
Cu2 O4 1.9614(13) 4_566 ?
Cu2 O8 1.9839(13) 4_585 ?
Cu2 O12 2.2091(14) . ?
O1 C31 1.270(2) . ?
N2 C17 1.330(2) . ?
N2 C38 1.339(2) . ?
O3 C31 1.261(2) . ?
O4 C21 1.263(2) . ?
N5 C42 1.334(2) . ?
N5 C32 1.337(2) . ?
O6 C25 1.264(2) . ?
O7 C54 1.229(2) . ?
O8 C25 1.258(2) . ?
O9 C27 1.265(2) . ?
O10 C21 1.259(2) . ?
O11 C27 1.258(2) . ?
O12 C1 1.241(3) . ?
O13 C35 1.222(2) . ?
N14 C36 1.345(2) . ?
N14 C47 1.412(2) . ?
N15 C30 1.358(2) . ?
N15 C26 1.414(2) . ?
C17 C66 1.394(3) . ?
C17 C30 1.508(3) . ?
C18 C50 1.388(3) . ?
C18 C59 1.390(3) . ?
C18 C27 1.490(3) . ?
N19 C54 1.350(2) . ?
N19 C24 1.422(2) . ?
N20 C35 1.354(2) . ?
N20 C41 1.413(2) . ?
C21 C37 1.500(2) . ?
C22 C44 1.388(3) . ?
C22 C34 1.389(3) . ?
O23 C30 1.220(2) . ?
C24 C61 1.389(3) . ?
C24 C49 1.395(3) . ?
C25 C39 1.495(2) . ?
C26 C72 1.393(3) . ?
C26 C76 1.395(3) . ?
O28 C36 1.233(2) . ?
C31 C34 1.494(3) . ?
C32 C45 1.390(3) . ?
C32 C35 1.502(3) . ?
C33 C63 1.384(3) . ?
C33 C34 1.390(3) . ?
C36 C38 1.499(3) . ?
C37 C57 1.386(3) . ?
C37 C62 1.392(3) . ?
C38 C46 1.384(3) . ?
C39 C48 1.384(3) . ?
C39 C55 1.391(3) . ?
C41 C63 1.393(3) . ?
C41 C44 1.393(3) . ?
C42 C73 1.390(3) . ?
C42 C54 1.506(3) . ?
N43 C3 1.316(3) . ?
N43 C13 1.449(3) . ?
N43 C9 1.455(3) . ?
C45 C52 1.372(3) . ?
C46 C75 1.380(3) . ?
C47 C68 1.388(3) . ?
C47 C51 1.392(3) . ?
C48 C76 1.387(3) . ?
C49 C62 1.390(3) . ?
C50 C51 1.380(3) . ?
C52 C73 1.384(3) . ?
C55 C72 1.382(3) . ?
C57 C61 1.388(3) . ?
N58 C1 1.323(3) . ?
N58 C11 1.447(3) . ?
N58 C12 1.448(3) . ?
C59 C68 1.389(3) . ?
C66 C75 1.378(3) . ?
C69 N74 1.456(3) . ?
O70 C78 1.231(3) . ?
N74 C78 1.333(3) . ?
N74 C82 1.452(3) . ?
O40 C4 1.229(3) . ?
O2 C3 1.235(3) . ?
N6 C4 1.317(3) . ?
N6 C28 1.451(4) . ?
N6 C6 1.460(3) . ?
N8 C16 1.330(4) . ?
N8 C10 1.432(4) . ?
N8 C43 1.465(4) . ?
C16 O5 1.234(3) . ?
