#------------------------------------------------------------------------------
#$Date: 2020-03-21 04:53:02 +0200 (Sat, 21 Mar 2020) $
#$Revision: 249597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/01/7240148.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_7240148
loop_
_publ_author_name
'Hao, Xiaoyun'
'Shi, Jingwen'
'Dou, Yong'
'Cao, Tong'
'Zhou, Zhen'
'Yang, Lu'
'Li, Dacheng'
'Liu, Qingyun'
'Jiang, Jianzhuang'
'Zhang, Daopeng'
_publ_section_title
;
 Heterobimetallic complexes from 0D cluster to 3D network based-on various
 polycyanometallates and [Cu(dmpn)2]2+(dmpn =
 2,2-dimethyl-1,3-diaminopropane): synthesis, crystal structures and
 magnetic properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00235F
_journal_year                    2020
_chemical_formula_sum            'C20 H48 Cr Cu1.5 N12 O4'
_chemical_formula_weight         668.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-26 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                109.386(8)
_cell_angle_beta                 99.006(11)
_cell_angle_gamma                98.300(9)
_cell_formula_units_Z            2
_cell_length_a                   9.1335(14)
_cell_length_b                   13.1615(8)
_cell_length_c                   16.0651(19)
_cell_measurement_reflns_used    3120
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.210
_cell_measurement_theta_min      2.672
_cell_volume                     1758.8(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXL (Sheldrick, 2018)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_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       -17
_diffrn_reflns_number            10486
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.129
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS '(Bruker,  2004)'
;
_exptl_crystal_colour            dark-orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             703
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6166
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1388P)²+2.1212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4584
_reflns_number_total             6166
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00235f2.cif
_cod_data_source_block           Cr(I)
_cod_original_formula_sum        'C20 H48 Cr Cu1.50 N12 O4'
_cod_database_code               7240148
_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_min   0.629
_shelx_estimated_absorpt_t_max   0.754
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.5000 0.5000 0.5000 0.0493(3) Uani 1 2 d S . P . .
Cu2 Cu 0.5000 0.0000 0.5000 0.0501(3) Uani 1 2 d S . P . .
Cu3 Cu 0.5000 0.5000 1.0000 0.0623(4) Uani 1 2 d S . P . .
Cr1 Cr 0.26264(9) 0.30551(6) 0.67337(5) 0.0290(3) Uani 1 1 d . . . . .
O1 O -0.0141(9) 0.2164(7) 0.5108(5) 0.121(3) Uani 1 1 d . . . . .
O2 O 0.1637(7) 0.8621(5) 0.6761(5) 0.0965(19) Uani 1 1 d . . . . .
H2A H 0.1649 0.9227 0.6652 0.116 Uiso 1 1 d R U . . .
H2B H 0.1198 0.8072 0.6265 0.116 Uiso 1 1 d R U . . .
O3 O 0.8593(9) 0.4741(9) 0.9187(6) 0.151(3) Uani 1 1 d . . . . .
H3A H 0.8917 0.4151 0.9116 0.182 Uiso 1 1 d R U . . .
H3B H 0.9316 0.5229 0.9192 0.182 Uiso 1 1 d R U . . .
O4 O 0.6063(8) 0.2476(5) 0.3487(5) 0.102(2) Uani 1 1 d . . . . .
H4B H 0.6344 0.3019 0.3333 0.123 Uiso 1 1 d R U . . .
H4A H 0.5260 0.2187 0.3074 0.123 Uiso 1 1 d R U . . .
N1 N 0.3512(7) 0.5177(5) 0.6335(4) 0.0609(14) Uani 1 1 d . . . . .
N2 N 0.4588(7) 0.1958(4) 0.5440(4) 0.0591(15) Uani 1 1 d . . . . .
N3 N 0.5335(7) 0.3996(6) 0.8350(4) 0.0708(17) Uani 1 1 d . . . . .
N4 N 0.2008(7) 0.0910(5) 0.7135(5) 0.0756(18) Uani 1 1 d . . . . .
N5 N 0.0720(7) 0.4046(5) 0.8098(4) 0.0663(16) Uani 1 1 d . . . . .
N6 N 0.0893(9) 0.2501(6) 0.5717(5) 0.0771(18) Uani 1 1 d . . . . .
N7 N 0.2739(6) -0.0551(5) 0.4512(4) 0.0620(15) Uani 1 1 d . . . . .
H7A H 0.2400 -0.0930 0.4835 0.074 Uiso 1 1 calc R U . . .
H7B H 0.2319 0.0036 0.4624 0.074 Uiso 1 1 calc R U . . .
N8 N 0.5294(6) 0.0122(4) 0.3816(4) 0.0543(13) Uani 1 1 d . . . . .
H8A H 0.5235 0.0806 0.3858 0.065 Uiso 1 1 calc R U . . .
H8B H 0.6244 0.0063 0.3785 0.065 Uiso 1 1 calc R U . . .
N9 N 0.3567(6) 0.3535(4) 0.4245(3) 0.0541(13) Uani 1 1 d . U . . .
H9A H 0.4143 0.3038 0.4119 0.065 Uiso 1 1 calc R U . . .
H9B H 0.3012 0.3367 0.4609 0.065 Uiso 1 1 calc R U . . .
N10 N 0.3516(6) 0.5800(4) 0.4519(4) 0.0567(14) Uani 1 1 d . . . . .
H10A H 0.2906 0.5955 0.4904 0.068 Uiso 1 1 calc R U . . .
H10B H 0.4059 0.6442 0.4565 0.068 Uiso 1 1 calc R U . . .
N11 N 0.6541(7) 0.4199(5) 1.0412(4) 0.0709(17) Uani 1 1 d . . . . .
H11A H 0.6852 0.3818 0.9927 0.085 Uiso 1 1 calc R U . . .
H11B H 0.7340 0.4710 1.0779 0.085 Uiso 1 1 calc R U . . .
N12 N 0.3273(7) 0.3738(5) 0.9789(5) 0.0737(16) Uani 1 1 d . U . . .
H12A H 0.2449 0.4018 0.9853 0.088 Uiso 1 1 calc R U . . .
H12B H 0.3113 0.3297 0.9213 0.088 Uiso 1 1 calc R U . . .
C1 C 0.3153(6) 0.4407(5) 0.6499(4) 0.0432(13) Uani 1 1 d . . . . .
C2 C 0.3867(7) 0.2373(4) 0.5921(4) 0.0447(13) Uani 1 1 d . . . . .
C3 C 0.4357(7) 0.3623(5) 0.7742(4) 0.0448(13) Uani 1 1 d . . . . .
C4 C 0.2214(7) 0.1713(5) 0.6979(4) 0.0491(14) Uani 1 1 d . . . . .
C5 C 0.1387(7) 0.3673(5) 0.7572(4) 0.0461(14) Uani 1 1 d . . . . .
C6 C 0.3355(13) 0.3025(9) 1.0342(8) 0.109(3) Uani 1 1 d . U . . .
H6A H 0.2455 0.2438 1.0106 0.131 Uiso 1 1 calc R U . . .
H6B H 0.3325 0.3463 1.0956 0.131 Uiso 1 1 calc R U . . .
C7 C 0.2559(11) 0.5341(7) 0.3629(7) 0.090(2) Uani 1 1 d . U . . .
H7C H 0.3188 0.5300 0.3190 0.109 Uiso 1 1 calc R U . . .
H7D H 0.1891 0.5835 0.3569 0.109 Uiso 1 1 calc R U . . .
C8 C 0.1592(10) 0.4192(7) 0.3405(6) 0.0782(17) Uani 1 1 d . U . . .
C9 C 0.2523(11) 0.3338(8) 0.3411(7) 0.095(2) Uani 1 1 d . U . . .
H9C H 0.1832 0.2636 0.3249 0.115 Uiso 1 1 d R U . . .
H9D H 0.3094 0.3268 0.2941 0.115 Uiso 1 1 d R U . . .
C10 C 0.0507(13) 0.4236(9) 0.3995(9) 0.116(3) Uani 1 1 d . U . . .
H10C H 0.0749 0.3827 0.4376 0.173 Uiso 1 1 calc R U . . .
H10D H -0.0501 0.3920 0.3632 0.173 Uiso 1 1 calc R U . . .
H10E H 0.0564 0.4989 0.4364 0.173 Uiso 1 1 calc R U . . .
C11 C 0.0619(15) 0.3822(10) 0.2417(9) 0.137(4) Uani 1 1 d . U . . .
H11C H -0.0111 0.3156 0.2286 0.205 Uiso 1 1 calc R U . . .
H11D H 0.1271 0.3694 0.1995 0.205 Uiso 1 1 calc R U . . .
H11E H 0.0101 0.4391 0.2366 0.205 Uiso 1 1 calc R U . . .
C12 C 0.2130(9) -0.1264(6) 0.3518(5) 0.071(2) Uani 1 1 d . . . . .
H12C H 0.2480 -0.1951 0.3394 0.085 Uiso 1 1 calc R U . . .
H12D H 0.1031 -0.1441 0.3397 0.085 Uiso 1 1 calc R U . . .
C13 C 0.2622(8) -0.0711(6) 0.2886(5) 0.0626(17) Uani 1 1 d . . . . .
C14 C 0.4315(8) -0.0626(6) 0.2929(5) 0.0646(18) Uani 1 1 d . . . . .
H14A H 0.4532 -0.1357 0.2799 0.078 Uiso 1 1 calc R U . . .
H14B H 0.4577 -0.0367 0.2461 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2210(10) 0.0413(7) 0.3086(7) 0.086(3) Uani 1 1 d . . . . .
H15A H 0.2711 0.0886 0.3692 0.129 Uiso 1 1 calc R U . . .
H15B H 0.1133 0.0331 0.3022 0.129 Uiso 1 1 calc R U . . .
H15C H 0.2528 0.0732 0.2669 0.129 Uiso 1 1 calc R U . . .
C16 C 0.1768(12) -0.1484(9) 0.1941(6) 0.102(3) Uani 1 1 d . . . . .
H16A H 0.2079 -0.1204 0.1501 0.154 Uiso 1 1 calc R U . . .
H16B H 0.0698 -0.1532 0.1896 0.154 Uiso 1 1 calc R U . . .
H16C H 0.1989 -0.2202 0.1830 0.154 Uiso 1 1 calc R U . . .
C17 C 0.6105(14) 0.3406(9) 1.0897(8) 0.117(3) Uani 1 1 d . U . . .
H17A H 0.6951 0.3063 1.1005 0.140 Uiso 1 1 calc R U . . .
H17B H 0.5928 0.3827 1.1480 0.140 Uiso 1 1 calc R U . . .
C18 C 0.4717(13) 0.2515(8) 1.0377(7) 0.095(2) Uani 1 1 d . U . . .
C19 C 0.4815(16) 0.1752(11) 0.9497(8) 0.148(5) Uani 1 1 d . U . . .
H19A H 0.3882 0.1612 0.9068 0.222 Uiso 1 1 calc R U . . .
H19B H 0.4990 0.1073 0.9552 0.222 Uiso 1 1 calc R U . . .
H19C H 0.5636 0.2071 0.9295 0.222 Uiso 1 1 calc R U . . .
C20 C 0.4554(19) 0.1811(12) 1.0997(10) 0.150(5) Uani 1 1 d . U . . .
H20A H 0.4759 0.2295 1.1618 0.225 Uiso 1 1 calc R U . . .
H20B H 0.5262 0.1333 1.0921 0.225 Uiso 1 1 calc R U . . .
H20C H 0.3541 0.1378 1.0829 0.225 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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'
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'
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
N9 Cu1 N9 180.0(3) 2_666 . ?
N9 Cu1 N10 89.8(2) 2_666 2_666 ?
N9 Cu1 N10 90.2(2) . 2_666 ?
N9 Cu1 N10 90.2(2) 2_666 . ?
N9 Cu1 N10 89.8(2) . . ?
N10 Cu1 N10 180.0 2_666 . ?
N9 Cu1 N1 90.5(2) 2_666 . ?
N9 Cu1 N1 89.5(2) . . ?
N10 Cu1 N1 93.0(2) 2_666 . ?
N10 Cu1 N1 87.0(2) . . ?
N8 Cu2 N8 180.0 . 2_656 ?
N8 Cu2 N7 88.6(2) . 2_656 ?
N8 Cu2 N7 91.4(2) 2_656 2_656 ?
N8 Cu2 N7 91.4(2) . . ?
N8 Cu2 N7 88.6(2) 2_656 . ?
N7 Cu2 N7 180.0 2_656 . ?
N8 Cu2 N2 86.36(19) . . ?
N8 Cu2 N2 93.64(19) 2_656 . ?
N7 Cu2 N2 91.2(2) 2_656 . ?
N7 Cu2 N2 88.8(2) . . ?
N12 Cu3 N12 180.0 2_667 . ?
N12 Cu3 N11 91.6(3) 2_667 2_667 ?
N12 Cu3 N11 88.4(3) . 2_667 ?
N12 Cu3 N11 88.4(3) 2_667 . ?
N12 Cu3 N11 91.6(3) . . ?
N11 Cu3 N11 180.0 2_667 . ?
N12 Cu3 N3 91.4(2) 2_667 . ?
N12 Cu3 N3 88.6(2) . . ?
N11 Cu3 N3 93.2(2) 2_667 . ?
N11 Cu3 N3 86.8(2) . . ?
C4 Cr1 C3 89.7(3) . . ?
C4 Cr1 N6 91.0(3) . . ?
C3 Cr1 N6 179.3(3) . . ?
C4 Cr1 C5 88.3(2) . . ?
C3 Cr1 C5 88.2(2) . . ?
N6 Cr1 C5 91.9(3) . . ?
C4 Cr1 C2 88.7(2) . . ?
C3 Cr1 C2 91.1(2) . . ?
N6 Cr1 C2 88.9(3) . . ?
C5 Cr1 C2 176.9(2) . . ?
C4 Cr1 C1 177.0(2) . . ?
C3 Cr1 C1 88.0(3) . . ?
N6 Cr1 C1 91.3(3) . . ?
C5 Cr1 C1 93.5(2) . . ?
C2 Cr1 C1 89.4(2) . . ?
H2A O2 H2B 108.1 . . ?
H3A O3 H3B 107.7 . . ?
H4B O4 H4A 96.5 . . ?
C1 N1 Cu1 118.3(4) . . ?
C2 N2 Cu2 128.5(4) . . ?
C3 N3 Cu3 123.4(5) . . ?
O1 N6 Cr1 179.6(9) . . ?
C12 N7 Cu2 119.8(4) . . ?
C12 N7 H7A 107.4 . . ?
Cu2 N7 H7A 107.4 . . ?
C12 N7 H7B 107.4 . . ?
Cu2 N7 H7B 107.4 . . ?
H7A N7 H7B 106.9 . . ?
C14 N8 Cu2 122.6(4) . . ?
C14 N8 H8A 106.7 . . ?
Cu2 N8 H8A 106.7 . . ?
C14 N8 H8B 106.7 . . ?
Cu2 N8 H8B 106.7 . . ?
H8A N8 H8B 106.6 . . ?
C9 N9 Cu1 124.2(5) . . ?
C9 N9 H9A 106.3 . . ?
Cu1 N9 H9A 106.3 . . ?
C9 N9 H9B 106.3 . . ?
Cu1 N9 H9B 106.3 . . ?
H9A N9 H9B 106.4 . . ?
C7 N10 Cu1 123.2(5) . . ?
C7 N10 H10A 106.5 . . ?
Cu1 N10 H10A 106.5 . . ?
C7 N10 H10B 106.5 . . ?
Cu1 N10 H10B 106.5 . . ?
H10A N10 H10B 106.5 . . ?
C17 N11 Cu3 120.3(6) . . ?
C17 N11 H11A 107.3 . . ?
Cu3 N11 H11A 107.3 . . ?
C17 N11 H11B 107.3 . . ?
Cu3 N11 H11B 107.3 . . ?
H11A N11 H11B 106.9 . . ?
C6 N12 Cu3 121.0(6) . . ?
C6 N12 H12A 107.1 . . ?
Cu3 N12 H12A 107.1 . . ?
C6 N12 H12B 107.1 . . ?
Cu3 N12 H12B 107.1 . . ?
H12A N12 H12B 106.8 . . ?
N1 C1 Cr1 176.5(5) . . ?
N2 C2 Cr1 179.1(5) . . ?
N3 C3 Cr1 176.6(6) . . ?
N4 C4 Cr1 178.2(6) . . ?
N5 C5 Cr1 176.6(6) . . ?
N12 C6 C18 116.3(8) . . ?
N12 C6 H6A 108.2 . . ?
C18 C6 H6A 108.2 . . ?
N12 C6 H6B 108.2 . . ?
C18 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
N10 C7 C8 114.0(7) . . ?
N10 C7 H7C 108.7 . . ?
C8 C7 H7C 108.7 . . ?
N10 C7 H7D 108.7 . . ?
C8 C7 H7D 108.7 . . ?
H7C C7 H7D 107.6 . . ?
C10 C8 C9 112.3(8) . . ?
C10 C8 C7 110.7(8) . . ?
C9 C8 C7 113.2(8) . . ?
C10 C8 C11 106.2(9) . . ?
C9 C8 C11 106.9(8) . . ?
C7 C8 C11 107.2(8) . . ?
N9 C9 C8 116.7(8) . . ?
N9 C9 H9C 108.1 . . ?
C8 C9 H9C 108.0 . . ?
N9 C9 H9D 108.2 . . ?
C8 C9 H9D 108.2 . . ?
H9C C9 H9D 107.3 . . ?
C8 C10 H10C 109.5 . . ?
C8 C10 H10D 109.5 . . ?
H10C C10 H10D 109.5 . . ?
C8 C10 H10E 109.5 . . ?
H10C C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C8 C11 H11C 109.5 . . ?
C8 C11 H11D 109.5 . . ?
H11C C11 H11D 109.5 . . ?
C8 C11 H11E 109.5 . . ?
H11C C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
C13 C12 N7 112.9(6) . . ?
C13 C12 H12C 109.0 . . ?
N7 C12 H12C 109.0 . . ?
C13 C12 H12D 109.0 . . ?
N7 C12 H12D 109.0 . . ?
H12C C12 H12D 107.8 . . ?
C12 C13 C15 112.0(7) . . ?
C12 C13 C14 110.2(6) . . ?
C15 C13 C14 111.2(6) . . ?
C12 C13 C16 105.1(7) . . ?
C15 C13 C16 109.7(7) . . ?
C14 C13 C16 108.3(7) . . ?
N8 C14 C13 114.1(5) . . ?
N8 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
N8 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N11 113.8(9) . . ?
C18 C17 H17A 108.8 . . ?
N11 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
N11 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C6 113.5(11) . . ?
C19 C18 C17 116.4(10) . . ?
C6 C18 C17 109.2(9) . . ?
C19 C18 C20 106.3(10) . . ?
C6 C18 C20 106.9(9) . . ?
C17 C18 C20 103.6(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 N9 2.031(5) 2_666 ?
Cu1 N9 2.031(5) . ?
Cu1 N10 2.041(5) 2_666 ?
Cu1 N10 2.041(5) . ?
Cu1 N1 2.678(6) . ?
Cu2 N8 2.016(5) . ?
Cu2 N8 2.016(5) 2_656 ?
Cu2 N7 2.022(5) 2_656 ?
Cu2 N7 2.022(5) . ?
Cu2 N2 2.538(5) . ?
Cu3 N12 2.016(7) 2_667 ?
Cu3 N12 2.016(7) . ?
Cu3 N11 2.032(6) 2_667 ?
Cu3 N11 2.032(6) . ?
Cu3 N3 2.628(6) . ?
Cr1 C4 1.932(6) . ?
Cr1 C3 1.933(7) . ?
Cr1 N6 1.942(8) . ?
Cr1 C5 1.942(6) . ?
Cr1 C2 1.942(6) . ?
Cr1 C1 1.947(6) . ?
O1 N6 1.161(9) . ?
O2 H2A 0.8713 . ?
O2 H2B 0.8670 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?
O4 H4B 0.8502 . ?
O4 H4A 0.8500 . ?
N1 C1 1.146(8) . ?
N2 C2 1.145(7) . ?
N3 C3 1.129(8) . ?
N4 C4 1.161(8) . ?
N5 C5 1.139(7) . ?
N7 C12 1.522(9) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N8 C14 1.489(9) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N9 C9 1.439(10) . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N10 C7 1.434(11) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N11 C17 1.540(13) . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N12 C6 1.492(12) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
C6 C18 1.499(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.534(12) . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C8 C10 1.470(13) . ?
C8 C9 1.504(11) . ?
C8 C11 1.571(14) . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
C10 H10C 0.9600 . ?
C10 H10D 0.9600 . ?
C10 H10E 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C12 C13 1.517(10) . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C13 C15 1.521(10) . ?
C13 C14 1.523(10) . ?
C13 C16 1.524(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.506(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.462(14) . ?
C18 C20 1.579(15) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
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
O2 H2A N4 0.87 2.05 2.827(8) 148.8 1_565
O2 H2B O1 0.87 2.16 2.863(10) 137.4 2_566
O4 H4B N1 0.85 2.23 2.967(8) 144.7 2_666
N7 H7A O1 0.89 2.47 3.220(9) 142.5 2_556
N8 H8A O4 0.89 2.51 3.309(8) 149.9 .
N8 H8B N4 0.89 2.54 3.320(8) 146.9 2_656
N9 H9A O4 0.89 2.26 3.048(8) 148.1 .
N9 H9A N2 0.89 2.93 3.392(7) 114.1 .
N10 H10A O4 0.89 2.64 3.177(9) 119.9 2_666
N10 H10B N2 0.89 2.29 3.173(7) 175.4 2_666
N11 H11A O3 0.89 2.53 3.097(10) 122.1 .
N11 H11B N5 0.89 2.30 3.179(9) 171.1 2_667
N12 H12A O3 0.89 2.28 3.048(10) 144.9 2_667
O2 H2A N4 0.87 2.05 2.827(8) 148.8 1_565
O2 H2B O1 0.87 2.16 2.863(10) 137.4 2_566
O4 H4B N1 0.85 2.23 2.967(8) 144.7 2_666
N7 H7A O1 0.89 2.47 3.220(9) 142.5 2_556
N8 H8A O4 0.89 2.51 3.309(8) 149.9 .
N8 H8A N2 0.89 2.70 3.139(7) 111.8 .
N8 H8B N4 0.89 2.54 3.320(8) 146.9 2_656
N9 H9A O4 0.89 2.26 3.048(8) 148.1 .
N10 H10A O4 0.89 2.64 3.177(9) 119.9 2_666
N10 H10B N2 0.89 2.29 3.173(7) 175.4 2_666
N11 H11A O3 0.89 2.53 3.097(10) 122.1 .
N11 H11B N5 0.89 2.30 3.179(9) 171.1 2_667
N12 H12A O3 0.89 2.28 3.048(10) 144.9 2_667
