#------------------------------------------------------------------------------
#$Date: 2022-11-09 02:03:42 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711734.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_7711734
loop_
_publ_author_name
'Gogia, Alisha'
'Khullar, Sadhika'
'Chanda, Alokananda'
'Mandal, Sanjay K.'
_publ_section_title
;
 Effect of the flexible chain length of a dimetal subunit on the formation
 of 1D coordination polymers to molecular rectangles
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02850F
_journal_year                    2022
_chemical_formula_moiety         'C34 H34 Cl2 Cu2 N6 O13, C2 H6 O, H2 O'
_chemical_formula_sum            'C36 H42 Cl2 Cu2 N6 O15'
_chemical_formula_weight         996.73
_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
_atom_sites_solution_primary     dual
_audit_update_record
;
2021-11-05 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                104.148(5)
_cell_angle_beta                 92.767(5)
_cell_angle_gamma                104.970(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3591(18)
_cell_length_b                   14.062(3)
_cell_length_c                   17.681(3)
_cell_measurement_reflns_used    1329
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      22.6252
_cell_measurement_theta_min      1.7792
_cell_volume                     1933.1(7)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28772
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.20
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.924
_refine_diff_density_min         -1.111
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    71
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6829
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0475
_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)+(0.0744P)²+0.4009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                5469
_reflns_number_total             6829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02850f2.cif
_cod_data_source_block           2
_cod_database_code               7711734
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.35706(6) 0.78150(4) 0.16659(3) 0.01216(15) Uani d . . . 1 . .
Cu Cu2 0.66736(6) 0.74823(4) 0.67316(3) 0.01320(16) Uani d . . . 1 . .
Cl Cl1 0.11799(12) 0.52958(7) 0.14521(6) 0.0162(2) Uani d . . . 1 . .
Cl Cl2 0.82376(13) 0.85768(8) 0.87116(6) 0.0173(2) Uani d . . . 1 . .
O O1 0.1436(4) 0.6148(2) 0.11106(19) 0.0238(7) Uani d . . . 1 . .
O O2 -0.0042(4) 0.4437(2) 0.0940(2) 0.0339(9) Uani d . . . 1 . .
O O3 0.2725(4) 0.5057(3) 0.1548(2) 0.0292(8) Uani d . . . 1 . .
O O4 0.0568(4) 0.5556(3) 0.22002(18) 0.0286(8) Uani d . . . 1 . .
O O5 0.4154(3) 0.7963(2) 0.27978(16) 0.0153(6) Uani d . . . 1 . .
O O6 0.5705(4) 0.9417(2) 0.26139(16) 0.0186(7) Uani d . . . 1 . .
O O7 0.5448(3) 0.8503(2) 0.43167(16) 0.0150(6) Uani d . . . 1 . .
O O8 0.6889(3) 0.8647(2) 0.62682(16) 0.0156(6) Uani d . . . 1 . .
O O9 0.4923(4) 0.7456(2) 0.53812(17) 0.0189(7) Uani d . . . 1 . .
O O10 0.8418(4) 0.8015(2) 0.79299(17) 0.0263(8) Uani d . . . 1 . .
O O11 0.7229(5) 0.7887(3) 0.9091(2) 0.0408(10) Uani d . . . 1 . .
O O12 0.9867(4) 0.9047(2) 0.91415(17) 0.0231(7) Uani d . . . 1 . .
O O13 0.7412(4) 0.9326(2) 0.8636(2) 0.0328(8) Uani d . . . 1 . .
N N2 0.3366(4) 0.7985(2) 0.05604(19) 0.0110(7) Uani d . . . 1 . .
N N3 0.1684(4) 0.8412(3) 0.1780(2) 0.0153(8) Uani d . . . 1 . .
N N4 0.8676(4) 0.7142(3) 0.63065(19) 0.0141(8) Uani d . . . 1 . .
N N5 0.6100(4) 0.6023(3) 0.68289(19) 0.0141(8) Uani d . . . 1 . .
N N6 0.4684(4) 0.7531(3) 0.72775(19) 0.0135(8) Uani d . . . 1 . .
N N8 0.5239(4) 0.7107(3) 0.1275(2) 0.0134(7) Uani d . . . 1 . .
C C1 0.6278(5) 0.6799(3) 0.1709(2) 0.0161(9) Uani d . . . 1 . .
H H1 0.6275 0.6958 0.2263 0.019 Uiso calc U . R 1 . .
C C2 0.7335(5) 0.6266(3) 0.1376(3) 0.0194(10) Uani d . . . 1 . .
H H2 0.8061 0.6064 0.1696 0.023 Uiso calc U . R 1 . .
C C3 0.7341(5) 0.6021(3) 0.0569(3) 0.0209(10) Uani d . . . 1 . .
H H3 0.8065 0.5648 0.0328 0.025 Uiso calc U . R 1 . .
C C4 0.6269(5) 0.6330(3) 0.0117(3) 0.0172(9) Uani d . . . 1 . .
H H4 0.6253 0.6173 -0.0438 0.021 Uiso calc U . R 1 . .
C C5 0.5221(5) 0.6873(3) 0.0486(2) 0.0137(9) Uani d . . . 1 . .
C C6 0.3949(5) 0.7181(3) 0.0035(2) 0.0143(9) Uani d . . . 1 . .
H H6A 0.4453 0.7439 -0.0397 0.017 Uiso calc U . R 1 . .
H H6B 0.2989 0.6578 -0.02 0.017 Uiso calc U . R 1 . .
C C7 0.1577(5) 0.7903(3) 0.0368(2) 0.0124(9) Uani d . . . 1 . .
H H7A 0.0941 0.7175 0.0162 0.015 Uiso calc U . R 1 . .
H H7B 0.1457 0.8255 -0.0044 0.015 Uiso calc U . R 1 . .
C C8 0.0880(5) 0.8380(3) 0.1094(2) 0.0119(9) Uani d . . . 1 . .
C C9 -0.0510(5) 0.8722(3) 0.1057(3) 0.0156(9) Uani d . . . 1 . .
H H9 -0.1061 0.8687 0.0564 0.019 Uiso calc U . R 1 . .
C C10 -0.1098(5) 0.9119(3) 0.1750(3) 0.0193(10) Uani d . . . 1 . .
H H10 -0.2067 0.9352 0.1738 0.023 Uiso calc U . R 1 . .
C C11 -0.0258(6) 0.9172(3) 0.2460(3) 0.0233(10) Uani d . . . 1 . .
H H11 -0.0625 0.9455 0.2942 0.028 Uiso calc U . R 1 . .
C C12 0.1119(5) 0.8807(3) 0.2453(3) 0.0199(10) Uani d . . . 1 . .
H H12 0.1692 0.8835 0.2939 0.024 Uiso calc U . R 1 . .
C C13 0.4503(5) 0.9038(3) 0.0626(2) 0.0130(9) Uani d . . . 1 . .
H H13A 0.567 0.9016 0.0713 0.016 Uiso calc U . R 1 . .
H H13B 0.4292 0.9515 0.1099 0.016 Uiso calc U . R 1 . .
C C14 0.4346(5) 0.9481(3) -0.0072(2) 0.0141(9) Uani d . . . 1 . .
H H14A 0.3215 0.9567 -0.0143 0.017 Uiso calc U . R 1 . .
H H14B 0.4514 0.9006 -0.0556 0.017 Uiso calc U . R 1 . .
C C15 0.5230(5) 0.8834(3) 0.3034(2) 0.0149(9) Uani d . . . 1 . .
C C16 0.5970(5) 0.9156(3) 0.3862(2) 0.0150(9) Uani d . . . 1 . .
C C17 0.7153(6) 0.9998(3) 0.4294(3) 0.0230(10) Uani d . . . 1 . .
H H17 0.7712 1.057 0.412 0.028 Uiso calc U . R 1 . .
C C18 0.7393(6) 0.9858(3) 0.5056(3) 0.0211(10) Uani d . . . 1 . .
H H18 0.815 1.0315 0.5489 0.025 Uiso calc U . R 1 . .
C C19 0.6326(5) 0.8943(3) 0.5042(2) 0.0153(9) Uani d . . . 1 . .
C C20 0.5986(5) 0.8295(3) 0.5596(2) 0.0144(9) Uani d . . . 1 . .
C C21 0.5670(5) 0.5312(3) 0.5343(2) 0.0182(10) Uani d . . . 1 . .
H H21A 0.663 0.502 0.5317 0.022 Uiso calc U . R 1 . .
H H21B 0.607 0.6024 0.5303 0.022 Uiso calc U . R 1 . .
C C22 0.4973(5) 0.5309(3) 0.6122(2) 0.0163(9) Uani d . . . 1 . .
H H22A 0.3906 0.5491 0.6102 0.02 Uiso calc U . R 1 . .
H H22B 0.4724 0.4607 0.6185 0.02 Uiso calc U . R 1 . .
C C23 0.7699(5) 0.5764(3) 0.6913(3) 0.0174(9) Uani d . . . 1 . .
H H23A 0.7502 0.5015 0.673 0.021 Uiso calc U . R 1 . .
H H23B 0.8172 0.5991 0.7473 0.021 Uiso calc U . R 1 . .
C C24 0.8906(5) 0.6278(3) 0.6437(2) 0.0157(9) Uani d . . . 1 . .
C C25 1.0197(5) 0.5902(3) 0.6143(3) 0.0206(10) Uani d . . . 1 . .
H H25 1.0342 0.5288 0.6231 0.025 Uiso calc U . R 1 . .
C C26 1.1268(5) 0.6433(4) 0.5720(3) 0.0228(10) Uani d . . . 1 . .
H H26 1.2162 0.619 0.5516 0.027 Uiso calc U . R 1 . .
C C27 1.1023(5) 0.7316(3) 0.5599(3) 0.0220(10) Uani d . . . 1 . .
H H27 1.1752 0.7693 0.5313 0.026 Uiso calc U . R 1 . .
C C28 0.9722(5) 0.7648(3) 0.5893(2) 0.0182(10) Uani d . . . 1 . .
H H28 0.9554 0.8255 0.5802 0.022 Uiso calc U . R 1 . .
C C29 0.5198(5) 0.6018(3) 0.7534(2) 0.0169(9) Uani d . . . 1 . .
H H29A 0.601 0.6236 0.8013 0.02 Uiso calc U . R 1 . .
H H29B 0.4494 0.532 0.7494 0.02 Uiso calc U . R 1 . .
C C30 0.4123(5) 0.6740(3) 0.7588(2) 0.0149(9) Uani d . . . 1 . .
C C31 0.2707(5) 0.6636(3) 0.7973(2) 0.0168(9) Uani d . . . 1 . .
H H31 0.2308 0.606 0.8172 0.02 Uiso calc U . R 1 . .
C C32 0.1882(5) 0.7390(3) 0.8061(2) 0.0203(10) Uani d . . . 1 . .
H H32 0.0921 0.7345 0.8331 0.024 Uiso calc U . R 1 . .
C C33 0.2483(5) 0.8207(3) 0.7750(2) 0.0199(10) Uani d . . . 1 . .
H H33 0.1934 0.8729 0.7805 0.024 Uiso calc U . R 1 . .
C C34 0.3881(5) 0.8262(3) 0.7361(2) 0.0166(9) Uani d . . . 1 . .
H H34 0.4285 0.8825 0.7147 0.02 Uiso calc U . R 1 . .
O O14 0.2665(4) 0.6712(2) 0.38869(19) 0.0280(8) Uani d . . D 1 . .
H H14C 0.335(5) 0.702(3) 0.4315(15) 0.042 Uiso d U . D 1 . .
H H14D 0.300(6) 0.708(3) 0.3560(19) 0.042 Uiso d U . D 1 . .
O O15 -0.0237(7) 0.2164(4) 0.6006(4) 0.0898(17) Uiso d . . D 1 . .
H H15 -0.0964 0.2429 0.6205 0.135 Uiso calc U . R 1 . .
C C35 0.1369(7) 0.2873(4) 0.6253(4) 0.0488(15) Uiso d . . D 1 . .
H H35A 0.2151 0.2702 0.5873 0.059 Uiso calc U . R 1 . .
H H35B 0.1805 0.2837 0.6773 0.059 Uiso calc U . R 1 . .
C C36 0.1232(19) 0.3940(6) 0.6303(11) 0.245(8) Uiso d . . D 1 . .
H H36A 0.0252 0.3899 0.5957 0.367 Uiso calc U . R 1 . .
H H36B 0.2237 0.4337 0.614 0.367 Uiso calc U . R 1 . .
H H36C 0.112 0.4274 0.6845 0.367 Uiso calc U . R 1 . .
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Cu1 N8 . . 165.80(14) ?
N3 Cu1 O5 . . 97.17(13) ?
N8 Cu1 O5 . . 96.68(13) ?
N3 Cu1 N2 . . 83.48(13) ?
N8 Cu1 N2 . . 83.78(13) ?
O5 Cu1 N2 . . 166.73(12) ?
N3 Cu1 O1 . . 86.01(12) ?
N8 Cu1 O1 . . 86.71(12) ?
O5 Cu1 O1 . . 108.17(11) ?
N2 Cu1 O1 . . 85.10(11) ?
N6 Cu2 O8 . . 100.74(13) ?
N6 Cu2 N4 . . 165.24(14) ?
O8 Cu2 N4 . . 94.00(13) ?
N6 Cu2 N5 . . 83.28(14) ?
O8 Cu2 N5 . . 160.46(13) ?
N4 Cu2 N5 . . 83.07(14) ?
N6 Cu2 O10 . . 91.76(12) ?
O8 Cu2 O10 . . 109.55(12) ?
N4 Cu2 O10 . . 82.48(12) ?
N5 Cu2 O10 . . 89.28(12) ?
O3 Cl1 O2 . . 110.3(2) ?
O3 Cl1 O4 . . 110.2(2) ?
O2 Cl1 O4 . . 108.9(2) ?
O3 Cl1 O1 . . 109.05(18) ?
O2 Cl1 O1 . . 108.85(19) ?
O4 Cl1 O1 . . 109.5(2) ?
O13 Cl2 O11 . . 108.9(2) ?
O13 Cl2 O12 . . 111.11(19) ?
O11 Cl2 O12 . . 111.0(2) ?
O13 Cl2 O10 . . 108.2(2) ?
O11 Cl2 O10 . . 109.2(2) ?
O12 Cl2 O10 . . 108.48(19) ?
Cl1 O1 Cu1 . . 124.21(17) ?
C15 O5 Cu1 . . 103.9(2) ?
C19 O7 C16 . . 107.2(3) ?
C20 O8 Cu2 . . 106.6(2) ?
Cl2 O10 Cu2 . . 132.08(18) ?
C6 N2 C7 . . 113.7(3) ?
C6 N2 C13 . . 111.4(3) ?
C7 N2 C13 . . 113.1(3) ?
C6 N2 Cu1 . . 108.1(2) ?
C7 N2 Cu1 . . 105.4(2) ?
C13 N2 Cu1 . . 104.4(2) ?
C8 N3 C12 . . 118.8(4) ?
C8 N3 Cu1 . . 113.9(3) ?
C12 N3 Cu1 . . 127.2(3) ?
C28 N4 C24 . . 119.2(4) ?
C28 N4 Cu2 . . 127.2(3) ?
C24 N4 Cu2 . . 113.6(3) ?
C23 N5 C29 . . 112.7(3) ?
C23 N5 C22 . . 111.3(3) ?
C29 N5 C22 . . 109.0(3) ?
C23 N5 Cu2 . . 106.9(2) ?
C29 N5 Cu2 . . 106.3(2) ?
C22 N5 Cu2 . . 110.5(2) ?
C30 N6 C34 . . 119.4(4) ?
C30 N6 Cu2 . . 114.1(3) ?
C34 N6 Cu2 . . 126.4(3) ?
C1 N8 C5 . . 119.5(4) ?
C1 N8 Cu1 . . 126.5(3) ?
C5 N8 Cu1 . . 114.0(3) ?
N8 C1 C2 . . 122.0(4) ?
N8 C1 H1 . . 119.0 ?
C2 C1 H1 . . 119.0 ?
C1 C2 C3 . . 119.5(4) ?
C1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C2 C3 C4 . . 118.8(4) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
C5 C4 C3 . . 119.3(4) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
N8 C5 C4 . . 120.9(4) ?
N8 C5 C6 . . 116.5(4) ?
C4 C5 C6 . . 122.5(4) ?
N2 C6 C5 . . 110.5(3) ?
N2 C6 H6A . . 109.6 ?
C5 C6 H6A . . 109.6 ?
N2 C6 H6B . . 109.6 ?
C5 C6 H6B . . 109.6 ?
H6A C6 H6B . . 108.1 ?
N2 C7 C8 . . 110.1(3) ?
N2 C7 H7A . . 109.6 ?
C8 C7 H7A . . 109.6 ?
N2 C7 H7B . . 109.6 ?
C8 C7 H7B . . 109.6 ?
H7A C7 H7B . . 108.1 ?
N3 C8 C9 . . 122.1(4) ?
N3 C8 C7 . . 115.2(3) ?
C9 C8 C7 . . 122.6(4) ?
C8 C9 C10 . . 118.9(4) ?
C8 C9 H9 . . 120.5 ?
C10 C9 H9 . . 120.5 ?
C11 C10 C9 . . 119.2(4) ?
C11 C10 H10 . . 120.4 ?
C9 C10 H10 . . 120.4 ?
C12 C11 C10 . . 118.7(4) ?
C12 C11 H11 . . 120.6 ?
C10 C11 H11 . . 120.6 ?
N3 C12 C11 . . 122.2(4) ?
N3 C12 H12 . . 118.9 ?
C11 C12 H12 . . 118.9 ?
N2 C13 C14 . . 116.7(3) ?
N2 C13 H13A . . 108.1 ?
C14 C13 H13A . . 108.1 ?
N2 C13 H13B . . 108.1 ?
C14 C13 H13B . . 108.1 ?
H13A C13 H13B . . 107.3 ?
C13 C14 C14 . 2_675 109.8(4) ?
C13 C14 H14A . . 109.7 ?
C14 C14 H14A 2_675 . 109.7 ?
C13 C14 H14B . . 109.7 ?
C14 C14 H14B 2_675 . 109.7 ?
H14A C14 H14B . . 108.2 ?
O6 C15 O5 . . 124.6(4) ?
O6 C15 C16 . . 118.2(4) ?
O5 C15 C16 . . 117.2(3) ?
C17 C16 O7 . . 109.5(4) ?
C17 C16 C15 . . 132.8(4) ?
O7 C16 C15 . . 117.6(3) ?
C16 C17 C18 . . 106.9(4) ?
C16 C17 H17 . . 126.6 ?
C18 C17 H17 . . 126.6 ?
C19 C18 C17 . . 106.4(4) ?
C19 C18 H18 . . 126.8 ?
C17 C18 H18 . . 126.8 ?
C18 C19 O7 . . 110.0(4) ?
C18 C19 C20 . . 135.8(4) ?
O7 C19 C20 . . 114.0(3) ?
O9 C20 O8 . . 124.8(4) ?
O9 C20 C19 . . 119.1(4) ?
O8 C20 C19 . . 116.0(4) ?
C22 C21 C21 . 2_666 110.4(4) ?
C22 C21 H21A . . 109.6 ?
C21 C21 H21A 2_666 . 109.6 ?
C22 C21 H21B . . 109.6 ?
C21 C21 H21B 2_666 . 109.6 ?
H21A C21 H21B . . 108.1 ?
N5 C22 C21 . . 114.8(3) ?
N5 C22 H22A . . 108.6 ?
C21 C22 H22A . . 108.6 ?
N5 C22 H22B . . 108.6 ?
C21 C22 H22B . . 108.6 ?
H22A C22 H22B . . 107.5 ?
N5 C23 C24 . . 109.7(3) ?
N5 C23 H23A . . 109.7 ?
C24 C23 H23A . . 109.7 ?
N5 C23 H23B . . 109.7 ?
C24 C23 H23B . . 109.7 ?
H23A C23 H23B . . 108.2 ?
N4 C24 C25 . . 121.0(4) ?
N4 C24 C23 . . 116.1(4) ?
C25 C24 C23 . . 122.9(4) ?
C26 C25 C24 . . 119.1(4) ?
C26 C25 H25 . . 120.4 ?
C24 C25 H25 . . 120.4 ?
C27 C26 C25 . . 119.1(4) ?
C27 C26 H26 . . 120.4 ?
C25 C26 H26 . . 120.4 ?
C28 C27 C26 . . 119.5(4) ?
C28 C27 H27 . . 120.3 ?
C26 C27 H27 . . 120.3 ?
N4 C28 C27 . . 122.1(4) ?
N4 C28 H28 . . 119.0 ?
C27 C28 H28 . . 119.0 ?
N5 C29 C30 . . 109.0(3) ?
N5 C29 H29A . . 109.9 ?
C30 C29 H29A . . 109.9 ?
N5 C29 H29B . . 109.9 ?
C30 C29 H29B . . 109.9 ?
H29A C29 H29B . . 108.3 ?
N6 C30 C31 . . 121.9(4) ?
N6 C30 C29 . . 115.5(4) ?
C31 C30 C29 . . 122.6(4) ?
C30 C31 C32 . . 118.7(4) ?
C30 C31 H31 . . 120.6 ?
C32 C31 H31 . . 120.6 ?
C33 C32 C31 . . 118.9(4) ?
C33 C32 H32 . . 120.5 ?
C31 C32 H32 . . 120.5 ?
C34 C33 C32 . . 119.8(4) ?
C34 C33 H33 . . 120.1 ?
C32 C33 H33 . . 120.1 ?
N6 C34 C33 . . 121.1(4) ?
N6 C34 H34 . . 119.4 ?
C33 C34 H34 . . 119.4 ?
H14C O14 H14D . . 104.4(16) ?
C35 O15 H15 . . 109.5 ?
O15 C35 C36 . . 109.1(7) ?
O15 C35 H35A . . 109.9 ?
C36 C35 H35A . . 109.9 ?
O15 C35 H35B . . 109.9 ?
C36 C35 H35B . . 109.9 ?
H35A C35 H35B . . 108.3 ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N3 . 1.966(4) ?
Cu1 N8 . 1.972(3) ?
Cu1 O5 . 1.984(3) ?
Cu1 N2 . 2.031(3) ?
Cu1 O1 . 2.487(3) ?
Cu2 N6 . 1.971(3) ?
Cu2 O8 . 1.976(3) ?
Cu2 N4 . 1.988(3) ?
Cu2 N5 . 2.035(3) ?
Cu2 O10 . 2.353(3) ?
Cl1 O3 . 1.428(3) ?
Cl1 O2 . 1.435(3) ?
Cl1 O4 . 1.439(3) ?
Cl1 O1 . 1.442(3) ?
Cl2 O13 . 1.428(3) ?
Cl2 O11 . 1.433(3) ?
Cl2 O12 . 1.435(3) ?
Cl2 O10 . 1.451(3) ?
O5 C15 . 1.276(5) ?
O6 C15 . 1.240(5) ?
O7 C19 . 1.361(5) ?
O7 C16 . 1.367(5) ?
O8 C20 . 1.288(5) ?
O9 C20 . 1.238(5) ?
N2 C6 . 1.481(5) ?
N2 C7 . 1.486(5) ?
N2 C13 . 1.513(5) ?
N3 C8 . 1.343(5) ?
N3 C12 . 1.347(5) ?
N4 C28 . 1.341(5) ?
N4 C24 . 1.349(5) ?
N5 C23 . 1.484(5) ?
N5 C29 . 1.489(5) ?
N5 C22 . 1.497(5) ?
N6 C30 . 1.346(5) ?
N6 C34 . 1.351(5) ?
N8 C1 . 1.350(5) ?
N8 C5 . 1.352(5) ?
C1 C2 . 1.366(6) ?
C1 H1 . 0.95 ?
C2 C3 . 1.385(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.391(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.390(6) ?
C4 H4 . 0.95 ?
C5 C6 . 1.509(6) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C8 . 1.513(5) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.372(6) ?
C9 C10 . 1.387(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.384(6) ?
C10 H10 . 0.95 ?
C11 C12 . 1.376(6) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C14 . 1.526(6) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C14 2_675 1.534(8) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.476(6) ?
C16 C17 . 1.357(6) ?
C17 C18 . 1.420(6) ?
C17 H17 . 0.95 ?
C18 C19 . 1.357(6) ?
C18 H18 . 0.95 ?
C19 C20 . 1.484(6) ?
C21 C22 . 1.522(6) ?
C21 C21 2_666 1.528(8) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.501(6) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.389(6) ?
C25 C26 . 1.382(6) ?
C25 H25 . 0.95 ?
C26 C27 . 1.374(6) ?
C26 H26 . 0.95 ?
C27 C28 . 1.367(6) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.510(6) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.386(6) ?
C31 C32 . 1.390(6) ?
C31 H31 . 0.95 ?
C32 C33 . 1.383(6) ?
C32 H32 . 0.95 ?
C33 C34 . 1.379(6) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
O14 H14C . 0.869(10) ?
O14 H14D . 0.873(10) ?
O15 C35 . 1.423(6) ?
O15 H15 . 0.84 ?
C35 C36 . 1.516(8) ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Cl1 O1 Cu1 . . . . -54.4(3) ?
O2 Cl1 O1 Cu1 . . . . -174.8(2) ?
O4 Cl1 O1 Cu1 . . . . 66.3(3) ?
O13 Cl2 O10 Cu2 . . . . -36.3(3) ?
O11 Cl2 O10 Cu2 . . . . 82.0(3) ?
O12 Cl2 O10 Cu2 . . . . -157.0(2) ?
C5 N8 C1 C2 . . . . 0.8(6) ?
Cu1 N8 C1 C2 . . . . 176.6(3) ?
N8 C1 C2 C3 . . . . -0.6(6) ?
C1 C2 C3 C4 . . . . 0.3(6) ?
C2 C3 C4 C5 . . . . -0.2(6) ?
C1 N8 C5 C4 . . . . -0.7(6) ?
Cu1 N8 C5 C4 . . . . -177.0(3) ?
C1 N8 C5 C6 . . . . 176.1(3) ?
Cu1 N8 C5 C6 . . . . -0.1(4) ?
C3 C4 C5 N8 . . . . 0.4(6) ?
C3 C4 C5 C6 . . . . -176.2(4) ?
C7 N2 C6 C5 . . . . -144.7(3) ?
C13 N2 C6 C5 . . . . 86.1(4) ?
Cu1 N2 C6 C5 . . . . -28.0(4) ?
N8 C5 C6 N2 . . . . 19.5(5) ?
C4 C5 C6 N2 . . . . -163.7(3) ?
C6 N2 C7 C8 . . . . 153.8(3) ?
C13 N2 C7 C8 . . . . -77.8(4) ?
Cu1 N2 C7 C8 . . . . 35.6(3) ?
C12 N3 C8 C9 . . . . -1.1(6) ?
Cu1 N3 C8 C9 . . . . 177.2(3) ?
C12 N3 C8 C7 . . . . -178.7(3) ?
Cu1 N3 C8 C7 . . . . -0.4(4) ?
N2 C7 C8 N3 . . . . -24.7(5) ?
N2 C7 C8 C9 . . . . 157.7(3) ?
N3 C8 C9 C10 . . . . 0.4(6) ?
C7 C8 C9 C10 . . . . 177.9(4) ?
C8 C9 C10 C11 . . . . 0.8(6) ?
C9 C10 C11 C12 . . . . -1.4(6) ?
C8 N3 C12 C11 . . . . 0.5(6) ?
Cu1 N3 C12 C11 . . . . -177.6(3) ?
C10 C11 C12 N3 . . . . 0.7(7) ?
C6 N2 C13 C14 . . . . 75.9(4) ?
C7 N2 C13 C14 . . . . -53.6(5) ?
Cu1 N2 C13 C14 . . . . -167.6(3) ?
N2 C13 C14 C14 . . . 2_675 -176.6(4) ?
Cu1 O5 C15 O6 . . . . 1.3(5) ?
Cu1 O5 C15 C16 . . . . -177.7(3) ?
C19 O7 C16 C17 . . . . -0.3(5) ?
C19 O7 C16 C15 . . . . 178.3(4) ?
O6 C15 C16 C17 . . . . -1.2(7) ?
O5 C15 C16 C17 . . . . 177.9(5) ?
O6 C15 C16 O7 . . . . -179.3(4) ?
O5 C15 C16 O7 . . . . -0.3(6) ?
O7 C16 C17 C18 . . . . 0.6(5) ?
C15 C16 C17 C18 . . . . -177.7(4) ?
C16 C17 C18 C19 . . . . -0.6(5) ?
C17 C18 C19 O7 . . . . 0.5(5) ?
C17 C18 C19 C20 . . . . 175.2(5) ?
C16 O7 C19 C18 . . . . -0.1(5) ?
C16 O7 C19 C20 . . . . -176.1(3) ?
Cu2 O8 C20 O9 . . . . 14.6(5) ?
Cu2 O8 C20 C19 . . . . -162.8(3) ?
C18 C19 C20 O9 . . . . -177.6(5) ?
O7 C19 C20 O9 . . . . -3.0(6) ?
C18 C19 C20 O8 . . . . -0.1(7) ?
O7 C19 C20 O8 . . . . 174.5(3) ?
C23 N5 C22 C21 . . . . -60.7(5) ?
C29 N5 C22 C21 . . . . 174.4(3) ?
Cu2 N5 C22 C21 . . . . 57.9(4) ?
C21 C21 C22 N5 2_666 . . . -171.3(4) ?
C29 N5 C23 C24 . . . . -150.9(3) ?
C22 N5 C23 C24 . . . . 86.3(4) ?
Cu2 N5 C23 C24 . . . . -34.5(4) ?
C28 N4 C24 C25 . . . . -0.6(6) ?
Cu2 N4 C24 C25 . . . . 176.6(3) ?
C28 N4 C24 C23 . . . . 179.2(4) ?
Cu2 N4 C24 C23 . . . . -3.5(4) ?
N5 C23 C24 N4 . . . . 26.2(5) ?
N5 C23 C24 C25 . . . . -154.0(4) ?
N4 C24 C25 C26 . . . . 0.8(6) ?
C23 C24 C25 C26 . . . . -179.0(4) ?
C24 C25 C26 C27 . . . . -0.3(6) ?
C25 C26 C27 C28 . . . . -0.5(6) ?
C24 N4 C28 C27 . . . . -0.1(6) ?
Cu2 N4 C28 C27 . . . . -177.0(3) ?
C26 C27 C28 N4 . . . . 0.7(6) ?
C23 N5 C29 C30 . . . . 152.9(3) ?
C22 N5 C29 C30 . . . . -83.0(4) ?
Cu2 N5 C29 C30 . . . . 36.1(4) ?
C34 N6 C30 C31 . . . . 2.0(6) ?
Cu2 N6 C30 C31 . . . . -178.1(3) ?
C34 N6 C30 C29 . . . . -174.2(4) ?
Cu2 N6 C30 C29 . . . . 5.7(4) ?
N5 C29 C30 N6 . . . . -28.8(5) ?
N5 C29 C30 C31 . . . . 155.0(4) ?
N6 C30 C31 C32 . . . . -2.3(6) ?
C29 C30 C31 C32 . . . . 173.8(4) ?
C30 C31 C32 C33 . . . . 1.2(6) ?
C31 C32 C33 C34 . . . . -0.1(6) ?
C30 N6 C34 C33 . . . . -0.8(6) ?
Cu2 N6 C34 C33 . . . . 179.3(3) ?
C32 C33 C34 N6 . . . . -0.2(6) ?
