#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:53:07 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/67/7056798.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_7056798
loop_
_publ_author_name
'Zabierowski, Piotr'
'Hodorowicz, Maciej'
'Szklarzewicz, Janusz'
_publ_section_title
;
 Templated metalophilicity: synthesis of halometallic double salts
 directed by a dicopper(i) hydrazinyl-tetraimine nanocation
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              817
_journal_paper_doi               10.1039/C7NJ03919K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C36 H32 Cl4 Cu3 Mn0.5 N12 O0'
_chemical_formula_weight         992.62
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-12-06 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                112.226(3)
_cell_angle_beta                 102.317(2)
_cell_angle_gamma                98.889(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6842(3)
_cell_length_b                   12.3404(4)
_cell_length_c                   15.7885(3)
_cell_measurement_reflns_used    15421
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.4992
_cell_measurement_theta_min      2.9134
_cell_volume                     1988.00(11)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53005
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_min         2.919
_exptl_absorpt_coefficient_mu    2.055
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       plate
_exptl_crystal_F_000             999
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_refine_diff_density_max         5.015
_refine_diff_density_min         -3.716
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         11473
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1281P)²+8.0464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8601
_reflns_number_total             11473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj03919k2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7056795--7056798.cif.'
_cod_original_cell_volume        1988.00(10)
_cod_original_formula_sum        'C36 H32 Cl4 Cu3 Mn0.50 N12 O0'
_cod_database_code               7056798
_shelxl_version_number           2014/6
_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.
;
_shelx_estimated_absorpt_t_max   0.887
_shelx_estimated_absorpt_t_min   0.628
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
Cu1a Cu 0.73718(5) 0.01361(5) 0.60159(4) 0.02226(14) Uani 1 1 d . . .
Cu1b Cu 0.66707(5) 0.86673(5) 0.88324(4) 0.02455(15) Uani 1 1 d . . .
N4a N 0.8297(3) 0.1289(3) 0.5595(3) 0.0197(7) Uani 1 1 d . . .
N6b N 0.5466(3) 0.9644(4) 0.8653(3) 0.0260(8) Uani 1 1 d . . .
N6a N 0.7314(3) 0.1728(4) 0.7023(3) 0.0231(7) Uani 1 1 d . . .
N5b N 0.6687(3) 1.0976(4) 1.0183(3) 0.0261(8) Uani 1 1 d D . .
C3a C 1.0487(4) 0.1091(4) 0.7130(3) 0.0226(8) Uani 1 1 d . . .
H3a H 0.9919 0.1124 0.7484 0.027 Uiso 1 1 calc R U .
N2a N 0.7620(3) -0.2137(3) 0.5963(3) 0.0228(7) Uani 1 1 d D . .
N3a N 0.6014(3) -0.1315(3) 0.5636(3) 0.0219(7) Uani 1 1 d . . .
N5a N 0.8573(3) 0.2445(3) 0.6302(3) 0.0236(7) Uani 1 1 d D . .
C7b C 0.9136(4) 0.9697(4) 1.0856(3) 0.0210(8) Uani 1 1 d . . .
N2b N 0.7620(4) 0.6780(4) 0.7820(3) 0.0275(8) Uani 1 1 d D . .
N4b N 0.7349(3) 1.0137(3) 1.0130(3) 0.0219(7) Uani 1 1 d . . .
N3b N 0.5798(3) 0.6898(4) 0.8153(3) 0.0261(8) Uani 1 1 d . . .
N1b N 0.7972(3) 0.8028(4) 0.8232(3) 0.0223(7) Uani 1 1 d . . .
C14b C 0.6433(4) 0.6217(4) 0.7660(3) 0.0250(8) Uani 1 1 d . . .
C4b C 1.0681(5) 0.8160(5) 1.0803(3) 0.0297(9) Uani 1 1 d . . .
H4b H 1.1205 0.7637 1.0767 0.036 Uiso 1 1 calc R U .
C7a C 0.8739(4) 0.0038(4) 0.4153(3) 0.0190(7) Uani 1 1 d . . .
N1a N 0.8397(3) -0.1065(3) 0.6136(3) 0.0195(7) Uani 1 1 d . . .
C5b C 0.9429(5) 0.7676(5) 1.0404(3) 0.0315(10) Uani 1 1 d . . .
H5b H 0.9098 0.6822 1.0108 0.038 Uiso 1 1 calc R U .
C6a C 0.7830(4) -0.1018(4) 0.3890(3) 0.0229(8) Uani 1 1 d . . .
H6a H 0.7250 -0.1002 0.4231 0.028 Uiso 1 1 calc R U .
C4a C 1.1380(4) 0.2128(5) 0.7363(3) 0.0260(9) Uani 1 1 d . . .
C8b C 0.8331(4) 1.0490(4) 1.0830(3) 0.0238(8) Uani 1 1 d . . .
C5a C 0.7781(4) -0.2082(5) 0.3133(4) 0.0280(10) Uani 1 1 d . . .
C2a C 1.0422(4) 0.0000(4) 0.6374(3) 0.0193(7) Uani 1 1 d . . .
C2b C 0.9597(4) 0.9807(4) 0.8729(3) 0.0215(8) Uani 1 1 d . . .
C14a C 0.6402(4) -0.2232(4) 0.5753(3) 0.0206(8) Uani 1 1 d . . .
C16a C 0.4390(4) -0.3328(4) 0.5493(3) 0.0260(9) Uani 1 1 d . . .
H16a H 0.3835 -0.4007 0.5454 0.031 Uiso 1 1 calc R U .
C15a C 0.5607(4) -0.3269(4) 0.5679(3) 0.0229(8) Uani 1 1 d . . .
H15a H 0.5905 -0.3911 0.5755 0.028 Uiso 1 1 calc R U .
C9b C 0.5708(4) 1.0707(4) 0.9393(3) 0.0240(8) Uani 1 1 d . . .
C9a C 0.8070(4) 0.2676(4) 0.7044(3) 0.0230(8) Uani 1 1 d . . .
C15b C 0.5948(4) 0.4994(4) 0.7020(4) 0.0294(9) Uani 1 1 d . . .
H15b H 0.6436 0.4529 0.6710 0.035 Uiso 1 1 calc R U .
C8a C 0.8881(4) 0.1173(4) 0.4971(3) 0.0223(8) Uani 1 1 d . . .
C6b C 0.8675(4) 0.8434(4) 1.0438(3) 0.0272(9) Uani 1 1 d . . .
H6b H 0.7823 0.8094 1.0173 0.033 Uiso 1 1 calc R U .
C11a C 0.7743(6) 0.4049(5) 0.8451(4) 0.0374(11) Uani 1 1 d . . .
H11a H 0.7907 0.4835 0.8954 0.045 Uiso 1 1 calc R U .
C10a C 0.8347(5) 0.3857(4) 0.7764(4) 0.0312(10) Uani 1 1 d . . .
H10a H 0.8928 0.4501 0.7780 0.037 Uiso 1 1 calc R U .
C10b C 0.5025(4) 1.1546(5) 0.9418(4) 0.0289(9) Uani 1 1 d . . .
H10b H 0.5245 1.2316 0.9950 0.035 Uiso 1 1 calc R U .
C1b C 0.9078(4) 0.8492(4) 0.8311(3) 0.0243(8) Uani 1 1 d . . .
C16b C 0.4737(4) 0.4483(4) 0.6854(4) 0.0311(10) Uani 1 1 d . . .
H16b H 0.4372 0.3660 0.6415 0.037 Uiso 1 1 calc R U .
C18a C 0.4805(4) -0.1414(5) 0.5442(4) 0.0273(9) Uani 1 1 d . . .
H18a H 0.4519 -0.0772 0.5357 0.033 Uiso 1 1 calc R U .
C1a C 0.9493(4) -0.1099(4) 0.6151(3) 0.0202(7) Uani 1 1 d . . .
C13b C 0.4450(4) 0.9318(5) 0.7912(3) 0.0318(10) Uani 1 1 d . . .
H13b H 0.4243 0.8538 0.7395 0.038 Uiso 1 1 calc R U .
C3b C 0.8845(4) 1.0600(5) 0.8749(3) 0.0263(9) Uani 1 1 d . . .
H3b H 0.7996 1.0275 0.8448 0.032 Uiso 1 1 calc R U .
C12a C 0.6892(5) 0.3082(5) 0.8403(4) 0.0361(11) Uani 1 1 d . . .
H12a H 0.6443 0.3207 0.8852 0.043 Uiso 1 1 calc R U .
C13a C 0.6718(4) 0.1950(5) 0.7693(4) 0.0287(9) Uani 1 1 d . . .
H13a H 0.6153 0.1290 0.7671 0.034 Uiso 1 1 calc R U .
C12b C 0.3713(5) 1.0075(6) 0.7884(4) 0.0361(11) Uani 1 1 d . . .
H12b H 0.3009 0.9823 0.7355 0.043 Uiso 1 1 calc R U .
C11b C 0.4013(5) 1.1215(6) 0.8641(4) 0.0342(11) Uani 1 1 d . . .
H11b H 0.3530 1.1764 0.8627 0.041 Uiso 1 1 calc R U .
C17a C 0.3974(4) -0.2385(5) 0.5362(4) 0.0290(9) Uani 1 1 d . . .
H17a H 0.3134 -0.2417 0.5221 0.035 Uiso 1 1 calc R U .
C18b C 0.4613(4) 0.6369(5) 0.7966(4) 0.0314(10) Uani 1 1 d . . .
H18b H 0.4142 0.6846 0.8290 0.038 Uiso 1 1 calc R U .
C17b C 0.4055(5) 0.5186(5) 0.7337(4) 0.0355(11) Uani 1 1 d . . .
H17b H 0.3221 0.4852 0.7232 0.043 Uiso 1 1 calc R U .
Mn1 Mn 0.0000 0.5000 0.5000 0.0241(2) Uani 1 2 d S . P
Cl1 Cl 0.09116(10) 0.39993(10) 0.59843(8) 0.0264(2) Uani 1 1 d . . .
Cl2 Cl 0.15304(10) 0.70389(11) 0.63003(9) 0.0298(2) Uani 1 1 d . . .
Cl3 Cl 0.14649(10) 0.45283(11) 0.39586(9) 0.0306(2) Uani 1 1 d . . .
Cl4 Cl 0.16088(17) 0.62951(14) 0.86705(10) 0.0496(4) Uani 1 1 d . . .
Cu3 Cu 0.12666(9) 0.60606(7) 0.72015(6) 0.0501(2) Uani 1 1 d . . .
H1b H 0.952(5) 0.785(5) 0.804(4) 0.016(12) Uiso 1 1 d . . .
H5bb H 0.712(6) 1.184(3) 1.063(4) 0.042(18) Uiso 1 1 d D . .
H5a H 0.752(8) -0.261(8) 0.302(7) 0.06(3) Uiso 1 1 d . . .
H8b H 0.845(5) 1.136(5) 1.131(4) 0.015(12) Uiso 1 1 d . . .
H4a H 1.137(6) 0.270(6) 0.773(5) 0.034(17) Uiso 1 1 d . . .
H8a H 0.945(6) 0.168(6) 0.508(5) 0.031(16) Uiso 1 1 d . . .
H5aa H 0.916(8) 0.303(7) 0.620(7) 0.09(3) Uiso 1 1 d D . .
H1a H 0.966(6) -0.174(6) 0.602(5) 0.031(16) Uiso 1 1 d . . .
H2b H 0.784(11) 0.607(8) 0.742(8) 0.12(4) Uiso 1 1 d D . .
H2a H 0.800(8) -0.283(6) 0.587(7) 0.08(3) Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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
N4a Cu1a N1a 107.84(14) . .
N6a Cu1a N4a 81.49(15) . .
N6a Cu1a N1a 130.16(15) . .
N3a Cu1a N4a 147.19(15) . .
N3a Cu1a N6a 117.16(15) . .
N3a Cu1a N1a 81.43(14) . .
N6b Cu1b N4b 80.83(15) . .
N6b Cu1b N1b 138.22(15) . .
N4b Cu1b N1b 114.40(15) . .
N3b Cu1b N6b 108.70(17) . .
N3b Cu1b N4b 145.01(16) . .
N3b Cu1b N1b 81.42(16) . .
N5a N4a Cu1a 108.1(3) . .
C8a N4a Cu1a 135.4(3) . .
C8a N4a N5a 114.3(4) . .
C9b N6b Cu1b 113.2(3) . .
C9b N6b C13b 118.2(4) . .
C13b N6b Cu1b 128.5(4) . .
C9a N6a Cu1a 111.8(3) . .
C9a N6a C13a 117.6(4) . .
C13a N6a Cu1a 130.4(3) . .
N4b N5b C9b 117.9(4) . .
N4b N5b H5bb 117(4) . .
C9b N5b H5bb 120(4) . .
C4a C3a H3a 120.0 . .
C4a C3a C2a 120.1(4) . .
C2a C3a H3a 120.0 . .
N1a N2a H2a 115(6) . .
C14a N2a N1a 118.7(4) . .
C14a N2a H2a 125(6) . .
C14a N3a Cu1a 112.7(3) . .
C14a N3a C18a 117.3(4) . .
C18a N3a Cu1a 129.0(3) . .
N4a N5a C9a 120.1(4) . .
N4a N5a H5aa 112(6) . .
C9a N5a H5aa 128(6) . .
C2b C7b C8b 120.3(4) 2_777 .
C6b C7b C8b 120.9(4) . .
C6b C7b C2b 118.7(4) . 2_777
N1b N2b H2b 142(8) . .
C14b N2b N1b 118.3(4) . .
C14b N2b H2b 97(8) . .
N5b N4b Cu1b 110.7(3) . .
C8b N4b Cu1b 133.2(3) . .
C8b N4b N5b 115.4(4) . .
C14b N3b Cu1b 112.8(3) . .
C14b N3b C18b 117.0(4) . .
C18b N3b Cu1b 128.5(4) . .
N2b N1b Cu1b 108.5(3) . .
C1b N1b Cu1b 135.0(3) . .
C1b N1b N2b 114.9(4) . .
N2b C14b C15b 120.2(4) . .
N3b C14b N2b 116.5(4) . .
N3b C14b C15b 123.3(4) . .
C5b C4b H4b 120.1 . .
C3b C4b H4b 120.1 2_777 .
C3b C4b C5b 119.7(5) 2_777 .
C6a C7a C2a 119.1(4) . 2_756
C6a C7a C8a 122.9(4) . .
C2a C7a C8a 118.0(4) 2_756 .
N2a N1a Cu1a 108.4(2) . .
C1a N1a Cu1a 134.1(3) . .
C1a N1a N2a 115.8(4) . .
C4b C5b H5b 120.0 . .
C6b C5b C4b 120.1(5) . .
C6b C5b H5b 120.0 . .
C7a C6a H6a 120.0 . .
C5a C6a C7a 119.9(4) . .
C5a C6a H6a 120.0 . .
C3a C4a H4a 118(5) . .
C5a C4a C3a 120.2(5) 2_756 .
C5a C4a H4a 121(6) 2_756 .
C7b C8b H8b 128(3) . .
N4b C8b C7b 121.2(4) . .
N4b C8b H8b 111(3) . .
C6a C5a H5a 131(9) . .
C4a C5a C6a 121.0(5) 2_756 .
C4a C5a H5a 106(9) 2_756 .
C3a C2a C7a 119.6(4) . 2_756
C3a C2a C1a 119.6(4) . .
C7a C2a C1a 120.8(4) 2_756 .
C7b C2b C1b 120.3(4) 2_777 .
C3b C2b C7b 118.8(4) . 2_777
C3b C2b C1b 120.9(4) . .
N2a C14a C15a 119.4(4) . .
N3a C14a N2a 118.0(4) . .
N3a C14a C15a 122.6(4) . .
C15a C16a H16a 120.2 . .
C15a C16a C17a 119.6(4) . .
C17a C16a H16a 120.2 . .
C14a C15a H15a 120.8 . .
C16a C15a C14a 118.3(4) . .
C16a C15a H15a 120.8 . .
N6b C9b N5b 117.3(4) . .
N6b C9b C10b 123.3(4) . .
N5b C9b C10b 119.4(4) . .
N6a C9a N5a 116.4(4) . .
N6a C9a C10a 123.4(4) . .
N5a C9a C10a 120.1(4) . .
C14b C15b H15b 121.0 . .
C16b C15b C14b 117.9(5) . .
C16b C15b H15b 121.0 . .
N4a C8a C7a 124.4(4) . .
N4a C8a H8a 120(5) . .
C7a C8a H8a 114(5) . .
C7b C6b H6b 119.3 . .
C5b C6b C7b 121.4(4) . .
C5b C6b H6b 119.3 . .
C10a C11a H11a 120.1 . .
C10a C11a C12a 119.8(5) . .
C12a C11a H11a 120.1 . .
C9a C10a H10a 121.3 . .
C11a C10a C9a 117.4(5) . .
C11a C10a H10a 121.3 . .
C9b C10b H10b 121.2 . .
C11b C10b C9b 117.7(5) . .
C11b C10b H10b 121.2 . .
N1b C1b C2b 121.9(4) . .
N1b C1b H1b 113(3) . .
C2b C1b H1b 125(3) . .
C15b C16b H16b 120.3 . .
C15b C16b C17b 119.5(5) . .
C17b C16b H16b 120.3 . .
N3a C18a H18a 118.1 . .
N3a C18a C17a 123.8(4) . .
C17a C18a H18a 118.1 . .
N1a C1a C2a 121.0(4) . .
N1a C1a H1a 118(5) . .
C2a C1a H1a 121(5) . .
N6b C13b H13b 118.8 . .
N6b C13b C12b 122.4(5) . .
C12b C13b H13b 118.8 . .
C4b C3b C2b 121.2(4) 2_777 .
C4b C3b H3b 119.4 2_777 .
C2b C3b H3b 119.4 . .
C11a C12a H12a 120.7 . .
C13a C12a C11a 118.5(5) . .
C13a C12a H12a 120.7 . .
N6a C13a C12a 123.1(5) . .
N6a C13a H13a 118.4 . .
C12a C13a H13a 118.4 . .
C13b C12b H12b 120.6 . .
C13b C12b C11b 118.9(5) . .
C11b C12b H12b 120.6 . .
C10b C11b C12b 119.4(5) . .
C10b C11b H11b 120.3 . .
C12b C11b H11b 120.3 . .
C16a C17a H17a 120.8 . .
C18a C17a C16a 118.4(4) . .
C18a C17a H17a 120.8 . .
N3b C18b H18b 118.2 . .
N3b C18b C17b 123.7(5) . .
C17b C18b H18b 118.2 . .
C16b C17b H17b 120.7 . .
C18b C17b C16b 118.6(5) . .
C18b C17b H17b 120.7 . .
Cl1 Mn1 Cl1 180.00(5) 2_566 .
Cl1 Mn1 Cl2 92.94(4) 2_566 .
Cl1 Mn1 Cl2 87.06(4) 2_566 2_566
Cl1 Mn1 Cl2 87.06(4) . .
Cl1 Mn1 Cl2 92.94(4) . 2_566
Cl1 Mn1 Cl3 91.86(4) . .
Cl1 Mn1 Cl3 88.14(4) 2_566 .
Cl1 Mn1 Cl3 88.14(4) . 2_566
Cl1 Mn1 Cl3 91.86(4) 2_566 2_566
Cl1 Mn1 Cu3 129.94(3) 2_566 .
Cl1 Mn1 Cu3 129.94(3) . 2_566
Cl1 Mn1 Cu3 50.06(3) . .
Cl1 Mn1 Cu3 50.06(3) 2_566 2_566
Cl2 Mn1 Cl2 180.00(5) . 2_566
Cl2 Mn1 Cu3 44.51(3) . .
Cl2 Mn1 Cu3 135.49(3) 2_566 .
Cl2 Mn1 Cu3 135.49(3) . 2_566
Cl2 Mn1 Cu3 44.51(3) 2_566 2_566
Cl3 Mn1 Cl2 93.28(4) 2_566 2_566
Cl3 Mn1 Cl2 86.72(4) 2_566 .
Cl3 Mn1 Cl2 93.28(4) . .
Cl3 Mn1 Cl2 86.72(4) . 2_566
Cl3 Mn1 Cl3 180.00(5) 2_566 .
Cl3 Mn1 Cu3 65.80(3) 2_566 .
Cl3 Mn1 Cu3 65.80(3) . 2_566
Cl3 Mn1 Cu3 114.20(3) . .
Cl3 Mn1 Cu3 114.20(3) 2_566 2_566
Cu3 Mn1 Cu3 179.999(17) 2_566 .
Cu3 Cl1 Mn1 78.42(4) . .
Cu3 Cl2 Mn1 79.74(4) . .
Cl1 Cu3 Mn1 51.53(3) . .
Cl2 Cu3 Mn1 55.74(4) . .
Cl2 Cu3 Cl1 98.01(5) . .
Cl4 Cu3 Mn1 159.45(6) . .
Cl4 Cu3 Cl1 116.65(6) . .
Cl4 Cu3 Cl2 143.11(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1a N4a 2.044(4) .
Cu1a N6a 2.029(4) .
Cu1a N3a 1.997(4) .
Cu1a N1a 2.081(4) .
Cu1b N6b 2.032(4) .
Cu1b N4b 2.041(4) .
Cu1b N3b 2.008(4) .
Cu1b N1b 2.062(4) .
N4a N5a 1.373(5) .
N4a C8a 1.293(6) .
N6b C9b 1.323(6) .
N6b C13b 1.358(6) .
N6a C9a 1.338(6) .
N6a C13a 1.354(6) .
N5b N4b 1.374(6) .
N5b C9b 1.391(5) .
N5b H5bb 1.00(2) .
C3a H3a 0.9500 .
C3a C4a 1.389(6) .
C3a C2a 1.399(6) .
N2a N1a 1.378(5) .
N2a C14a 1.366(5) .
N2a H2a 1.00(2) .
N3a C14a 1.342(6) .
N3a C18a 1.356(6) .
N5a C9a 1.374(6) .
N5a H5aa 1.00(2) .
C7b C8b 1.464(6) .
C7b C2b 1.414(6) 2_777
C7b C6b 1.402(6) .
N2b N1b 1.377(6) .
N2b C14b 1.374(6) .
N2b H2b 0.98(5) .
N4b C8b 1.291(5) .
N3b C14b 1.344(6) .
N3b C18b 1.353(6) .
N1b C1b 1.289(6) .
C14b C15b 1.399(7) .
C4b H4b 0.9500 .
C4b C5b 1.395(7) .
C4b C3b 1.379(7) 2_777
C7a C6a 1.405(6) .
C7a C2a 1.411(6) 2_756
C7a C8a 1.457(6) .
N1a C1a 1.283(5) .
C5b H5b 0.9500 .
C5b C6b 1.375(7) .
C6a H6a 0.9500 .
C6a C5a 1.385(7) .
C4a C5a 1.374(7) 2_756
C4a H4a 0.73(7) .
C8b H8b 1.02(5) .
C5a C4a 1.374(7) 2_756
C5a H5a 0.62(9) .
C2a C7a 1.411(6) 2_756
C2a C1a 1.470(6) .
C2b C7b 1.414(6) 2_777
C2b C1b 1.467(6) .
C2b C3b 1.409(6) .
C14a C15a 1.409(6) .
C16a H16a 0.9500 .
C16a C15a 1.373(6) .
C16a C17a 1.396(7) .
C15a H15a 0.9500 .
C9b C10b 1.396(7) .
C9a C10a 1.402(7) .
C15b H15b 0.9500 .
C15b C16b 1.382(7) .
C8a H8a 0.78(7) .
C6b H6b 0.9500 .
C11a H11a 0.9500 .
C11a C10a 1.384(7) .
C11a C12a 1.397(8) .
C10a H10a 0.9500 .
C10b H10b 0.9500 .
C10b C11b 1.387(7) .
C1b H1b 1.02(5) .
C16b H16b 0.9500 .
C16b C17b 1.393(8) .
C18a H18a 0.9500 .
C18a C17a 1.366(7) .
C1a H1a 0.80(7) .
C13b H13b 0.9500 .
C13b C12b 1.370(8) .
C3b C4b 1.379(7) 2_777
C3b H3b 0.9500 .
C12a H12a 0.9500 .
C12a C13a 1.371(8) .
C13a H13a 0.9500 .
C12b H12b 0.9500 .
C12b C11b 1.389(8) .
C11b H11b 0.9500 .
C17a H17a 0.9500 .
C18b H18b 0.9500 .
C18b C17b 1.370(7) .
C17b H17b 0.9500 .
Mn1 Cl1 2.4954(11) .
Mn1 Cl1 2.4953(11) 2_566
Mn1 Cl2 2.6227(12) 2_566
Mn1 Cl2 2.6227(12) .
Mn1 Cl3 2.5993(11) 2_566
Mn1 Cl3 2.5993(11) .
Mn1 Cu3 3.1224(9) 2_566
Mn1 Cu3 3.1224(9) .
Cl1 Cu3 2.4436(14) .
Cl2 Cu3 2.2246(14) .
Cl4 Cu3 2.1642(16) .
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
C17a H17a Cl2 0.95 2.95 3.582(5) 125.0 1_545
C17b H17b Cl1 0.95 2.75 3.580(5) 146.7 .
N5b H5bb Cl4 1.00(2) 2.25(3) 3.219(4) 164(6) 2_677
C8b H8b Cl4 1.02(5) 2.89(5) 3.727(5) 140(4) 2_677
C8a H8a Cl1 0.78(7) 2.74(7) 3.457(5) 154(6) 1_655
N5a H5aa Cl1 1.00(2) 2.36(4) 3.330(4) 162(9) 1_655
C1a H1a Cl2 0.80(7) 2.89(7) 3.586(5) 146(6) 1_645
N2b H2b Cl3 0.98(5) 2.38(10) 3.165(4) 137(10) 2_666
N2a H2a Cl3 1.00(2) 2.37(4) 3.326(4) 160(8) 2_656
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_4
Cu1a N4a N5a C9a -9.9(5) . .
Cu1a N4a C8a C7a 19.3(7) . .
Cu1a N6a C9a N5a 10.8(5) . .
Cu1a N6a C9a C10a -169.8(4) . .
Cu1a N6a C13a C12a 171.7(4) . .
Cu1a N3a C14a N2a -9.6(5) . .
Cu1a N3a C14a C15a 169.7(3) . .
Cu1a N3a C18a C17a -167.4(4) . .
Cu1a N1a C1a C2a 19.3(6) . .
Cu1b N6b C9b N5b -2.9(5) . .
Cu1b N6b C9b C10b 178.1(4) . .
Cu1b N6b C13b C12b -180.0(4) . .
Cu1b N4b C8b C7b -9.7(7) . .
Cu1b N3b C14b N2b 10.3(5) . .
Cu1b N3b C14b C15b -170.4(4) . .
Cu1b N3b C18b C17b 166.5(4) . .
Cu1b N1b C1b C2b -16.9(7) . .
N4a N5a C9a N6a -0.4(6) . .
N4a N5a C9a C10a -179.8(4) . .
N6b C9b C10b C11b 2.8(7) . .
N6b C13b C12b C11b -0.1(8) . .
N6a C9a C10a C11a -4.1(8) . .
N5b N4b C8b C7b -178.8(4) . .
N5b C9b C10b C11b -176.2(4) . .
C3a C2a C1a N1a 43.4(6) . .
N2a N1a C1a C2a -177.0(4) . .
N2a C14a C15a C16a 178.3(4) . .
N3a C14a C15a C16a -1.0(7) . .
N3a C18a C17a C16a 0.4(8) . .
N5a N4a C8a C7a -179.7(4) . .
N5a C9a C10a C11a 175.3(5) . .
C7b C2b C1b N1b 155.5(4) 2_777 .
C7b C2b C3b C4b -2.6(6) 2_777 2_777
N2b N1b C1b C2b 179.6(4) . .
N2b C14b C15b C16b -177.3(5) . .
N4b N5b C9b N6b 1.7(6) . .
N4b N5b C9b C10b -179.2(4) . .
N3b C14b C15b C16b 3.4(7) . .
N3b C18b C17b C16b -0.5(9) . .
N1b N2b C14b N3b -18.3(6) . .
N1b N2b C14b C15b 162.4(4) . .
C14b N2b N1b Cu1b 15.9(5) . .
C14b N2b N1b C1b -176.3(4) . .
C14b N3b C18b C17b 2.4(8) . .
C14b C15b C16b C17b -1.3(8) . .
C4b C5b C6b C7b 1.0(7) . .
C7a C6a C5a C4a 0.8(7) . 2_756
C7a C2a C1a N1a -137.7(4) 2_756 .
N1a N2a C14a N3a 6.2(6) . .
N1a N2a C14a C15a -173.1(4) . .
C6a C7a C8a N4a 8.6(7) . .
C4a C3a C2a C7a -0.6(6) . 2_756
C4a C3a C2a C1a 178.4(4) . .
C8b C7b C6b C5b 175.8(4) . .
C2a C3a C4a C5a -1.4(7) . 2_756
C2a C7a C6a C5a 1.1(6) 2_756 .
C2a C7a C8a N4a -169.4(4) 2_756 .
C2b C7b C8b N4b 147.0(4) 2_777 .
C2b C7b C6b C5b -1.6(7) 2_777 .
C14a N2a N1a Cu1a 0.3(5) . .
C14a N2a N1a C1a -167.4(4) . .
C14a N3a C18a C17a 0.1(7) . .
C15a C16a C17a C18a -1.2(7) . .
C9b N6b C13b C12b 3.6(7) . .
C9b N5b N4b Cu1b 0.4(5) . .
C9b N5b N4b C8b 171.9(4) . .
C9b C10b C11b C12b 0.8(7) . .
C9a N6a C13a C12a -2.6(7) . .
C15b C16b C17b C18b -0.1(8) . .
C8a N4a N5a C9a -176.0(4) . .
C8a C7a C6a C5a -176.9(4) . .
C6b C7b C8b N4b -30.4(6) . .
C11a C12a C13a N6a -1.5(8) . .
C10a C11a C12a C13a 2.9(9) . .
C1b C2b C3b C4b 175.6(4) . 2_777
C18a N3a C14a N2a -179.1(4) . .
C18a N3a C14a C15a 0.2(6) . .
C13b N6b C9b N5b 174.1(4) . .
C13b N6b C9b C10b -5.0(7) . .
C13b C12b C11b C10b -2.1(8) . .
C3b C4b C5b C6b 1.5(7) 2_777 .
C3b C2b C1b N1b -22.8(6) . .
C12a C11a C10a C9a -0.3(8) . .
C13a N6a C9a N5a -173.9(4) . .
C13a N6a C9a C10a 5.5(7) . .
C17a C16a C15a C14a 1.5(7) . .
C18b N3b C14b N2b 176.8(4) . .
C18b N3b C14b C15b -3.9(7) . .
