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#$Date: 2023-10-26 01:58:30 +0300 (Thu, 26 Oct 2023) $
#$Revision: 287120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714319.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_7714319
loop_
_publ_author_name
'Gregoliński, Janusz'
'Fedorowicz, Dominka'
'Ślepokura, Katarzyna'
'Kłak, Julia'
'Witwicki, Maciej'
_publ_section_title
;
 Hexa- and octanuclear copper(II) complexes with tetraeicosaaza amine
 macrocycle
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02993J
_journal_year                    2023
_chemical_formula_moiety
'[Cu8 (C96 H136 N24) 8(Cl)], 8(Cl), C2 H3 N, 16(H2 O)'
_chemical_formula_sum            'C98 H171 Cl16 Cu8 N25 O16'
_chemical_formula_weight         3031.11
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-08-22 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                109.78(2)
_cell_angle_beta                 95.56(2)
_cell_angle_gamma                97.30(2)
_cell_formula_units_Z            1
_cell_length_a                   10.065(2)
_cell_length_b                   18.867(5)
_cell_length_c                   19.228(4)
_cell_measurement_reflns_used    12779
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.3500
_cell_measurement_theta_min      2.4450
_cell_volume                     3369.6(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku, XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37183
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_min         2.470
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       plate
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         11541
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1611P)²+5.5693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8463
_reflns_number_total             11541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02993j2.cif
_cod_data_source_block           2_cul88c
_cod_original_cell_volume        3369.5(14)
_cod_database_code               7714319
_shelx_shelxl_version_number     2014/7
_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   0.762
_shelx_estimated_absorpt_t_max   0.910
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 0.82269(9) 0.86447(6) 0.64081(6) 0.0391(3) Uani 1 1 d . . . . .
Cu2 Cu 0.59739(9) 0.76238(6) 0.70470(6) 0.0383(3) Uani 1 1 d . . . . .
Cu3 Cu 0.30576(9) 0.50137(6) 0.78414(5) 0.0336(3) Uani 1 1 d . . . . .
Cu4 Cu 0.29076(10) 0.31710(6) 0.75645(6) 0.0365(3) Uani 1 1 d . . . . .
Cl1 Cl 0.59650(15) 0.85726(11) 0.62197(10) 0.0404(4) Uani 1 1 d . . . . .
Cl2 Cl 0.80610(15) 0.74415(10) 0.68080(10) 0.0384(4) Uani 1 1 d . . . . .
Cl3 Cl 0.12184(15) 0.36918(10) 0.72011(10) 0.0384(4) Uani 1 1 d . . . . .
Cl4 Cl 0.47627(15) 0.43706(10) 0.78735(10) 0.0367(4) Uani 1 1 d . . . . .
Cl5 Cl 0.7451(3) 0.74259(16) 0.91922(16) 0.0516(6) Uani 0.75 1 d . . P . .
Cl6 Cl 0.35899(18) 0.36407(10) 0.54294(10) 0.0427(4) Uani 1 1 d . . . . .
Cl7 Cl 0.4482(4) 0.6799(2) 0.9146(3) 0.0879(11) Uani 0.75 1 d . . P . .
Cl8 Cl 0.0593(4) 0.1801(2) 0.8319(2) 0.0596(11) Uani 0.5 1 d . . P . .
Cl9 Cl 0.1332(3) 0.5523(2) 0.4510(2) 0.0539(10) Uani 0.5 1 d . . P . .
Cl10 Cl 0.4786(6) 1.0500(3) 0.9484(3) 0.0737(15) Uani 0.5 1 d . . P . .
N1 N 1.0178(5) 0.8911(3) 0.6514(4) 0.0373(13) Uani 1 1 d . . . . .
N2 N 0.8558(5) 0.9522(4) 0.7428(3) 0.0397(14) Uani 1 1 d . . . . .
H2 H 0.8423 0.9977 0.7290 0.048 Uiso 1 1 calc R U . . .
N3 N 0.6532(5) 0.8346(3) 0.8161(3) 0.0373(13) Uani 1 1 d . . . . .
H3 H 0.6765 0.7995 0.8428 0.045 Uiso 1 1 calc R U . . .
N4 N 0.4196(5) 0.7802(3) 0.7268(3) 0.0320(12) Uani 1 1 d . . . . .
N5 N 0.4803(6) 0.6702(4) 0.6128(3) 0.0385(13) Uani 1 1 d . . . . .
H5 H 0.5260 0.6666 0.5680 0.046 Uiso 1 1 calc R U . . .
N6 N 0.3229(5) 0.5206(3) 0.6845(3) 0.0302(12) Uani 1 1 d . . . . .
H6 H 0.3522 0.4754 0.6484 0.036 Uiso 1 1 calc R U . . .
N7 N 0.1597(5) 0.5574(3) 0.7847(3) 0.0311(12) Uani 1 1 d . . . . .
N8 N 0.2820(6) 0.5287(4) 0.8964(3) 0.0396(13) Uani 1 1 d . . . . .
H8 H 0.3572 0.5728 0.9222 0.048 Uiso 1 1 calc R U . . .
N9 N 0.2499(6) 0.3314(4) 0.8628(3) 0.0435(14) Uani 1 1 d . . . . .
H9 H 0.1716 0.2895 0.8538 0.052 Uiso 1 1 calc R U . . .
N10 N 0.4154(6) 0.2580(4) 0.7815(4) 0.0444(15) Uani 1 1 d . . . . .
N11 N 0.3251(5) 0.2586(3) 0.6486(3) 0.0370(13) Uani 1 1 d . . . . .
H11 H 0.3388 0.2965 0.6229 0.044 Uiso 1 1 calc R U . . .
N12 N 0.1570(6) 0.1951(3) 0.4698(3) 0.0374(13) Uani 1 1 d . . . . .
H12 H 0.2103 0.2477 0.4843 0.045 Uiso 1 1 calc R U . . .
C1 C 1.0788(7) 0.8576(4) 0.5930(4) 0.0401(16) Uani 1 1 d . . . . .
C2 C 1.2196(7) 0.8795(5) 0.5984(5) 0.0470(19) Uani 1 1 d . . . . .
H2A H 1.2657 0.8562 0.5580 0.056 Uiso 1 1 calc R U . . .
C3 C 1.2893(7) 0.9345(5) 0.6624(5) 0.050(2) Uani 1 1 d . . . . .
H3A H 1.3842 0.9495 0.6660 0.060 Uiso 1 1 calc R U . . .
C4 C 1.2257(7) 0.9682(5) 0.7209(5) 0.0458(18) Uani 1 1 d . . . . .
H4 H 1.2748 1.0065 0.7651 0.055 Uiso 1 1 calc R U . . .
C5 C 1.0856(7) 0.9451(4) 0.7145(5) 0.0403(16) Uani 1 1 d . . . . .
C6 C 1.0028(7) 0.9705(4) 0.7757(5) 0.0438(17) Uani 1 1 d . . . . .
H6A H 1.0295 1.0262 0.8029 0.053 Uiso 1 1 calc R U . . .
H6B H 1.0186 0.9441 0.8115 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7636(7) 0.9559(4) 0.8008(4) 0.0391(16) Uani 1 1 d . . . . .
H7 H 0.6677 0.9476 0.7766 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7939(8) 1.0333(5) 0.8677(5) 0.0500(19) Uani 1 1 d . . . . .
H8A H 0.8460 1.0733 0.8538 0.060 Uiso 1 1 calc R U . . .
H8B H 0.7084 1.0500 0.8829 0.060 Uiso 1 1 calc R U . . .
C9 C 0.8763(8) 1.0194(5) 0.9313(5) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.9737 1.0241 0.9264 0.066 Uiso 1 1 calc R U . . .
H9B H 0.8651 1.0558 0.9805 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8165(9) 0.9379(5) 0.9218(5) 0.053(2) Uani 1 1 d . . . . .
H10A H 0.7354 0.9371 0.9470 0.064 Uiso 1 1 calc R U . . .
H10B H 0.8838 0.9140 0.9432 0.064 Uiso 1 1 calc R U . . .
C11 C 0.7783(7) 0.8950(5) 0.8370(5) 0.0439(18) Uani 1 1 d . . . . .
H11A H 0.8556 0.8693 0.8185 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5345(7) 0.8638(4) 0.8484(4) 0.0403(16) Uani 1 1 d . . . . .
H12A H 0.5458 0.9197 0.8596 0.048 Uiso 1 1 calc R U . . .
H12B H 0.5293 0.8548 0.8960 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4042(6) 0.8250(4) 0.7952(4) 0.0356(15) Uani 1 1 d . . . . .
C14 C 0.2773(7) 0.8345(5) 0.8148(5) 0.0432(17) Uani 1 1 d . . . . .
H14 H 0.2668 0.8660 0.8636 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1661(7) 0.7963(4) 0.7607(4) 0.0427(17) Uani 1 1 d . . . . .
H15 H 0.0775 0.8015 0.7724 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1820(7) 0.7511(4) 0.6906(4) 0.0413(17) Uani 1 1 d . . . . .
H16 H 0.1055 0.7252 0.6535 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3142(6) 0.7437(4) 0.6744(4) 0.0351(15) Uani 1 1 d . . . . .
C18 C 0.3501(7) 0.6981(4) 0.6011(4) 0.0427(17) Uani 1 1 d . . . . .
H18A H 0.3596 0.7300 0.5697 0.051 Uiso 1 1 calc R U . . .
H18B H 0.2769 0.6539 0.5747 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4553(7) 0.5908(4) 0.6161(4) 0.0359(15) Uani 1 1 d . . . . .
H19 H 0.3794 0.5582 0.5761 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5856(7) 0.5544(5) 0.6052(4) 0.0422(17) Uani 1 1 d . . . . .
H20A H 0.5679 0.5066 0.5609 0.051 Uiso 1 1 calc R U . . .
H20B H 0.6595 0.5902 0.5982 0.051 Uiso 1 1 calc R U . . .
C21 C 0.6238(6) 0.5379(4) 0.6761(4) 0.0362(15) Uani 1 1 d . . . . .
H21A H 0.7234 0.5468 0.6900 0.043 Uiso 1 1 calc R U . . .
H21B H 0.5870 0.4844 0.6694 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5601(6) 0.5937(4) 0.7357(4) 0.0375(16) Uani 1 1 d . . . . .
H22A H 0.6151 0.6456 0.7543 0.045 Uiso 1 1 calc R U . . .
H22B H 0.5498 0.5763 0.7783 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4211(6) 0.5922(4) 0.6933(4) 0.0314(14) Uani 1 1 d . . . . .
H23 H 0.3832 0.6392 0.7190 0.038 Uiso 1 1 calc R U . . .
C24 C 0.1815(6) 0.5256(4) 0.6555(4) 0.0323(14) Uani 1 1 d . . . . .
H24A H 0.1293 0.4736 0.6283 0.039 Uiso 1 1 calc R U . . .
H24B H 0.1847 0.5537 0.6204 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1132(6) 0.5672(4) 0.7214(4) 0.0283(13) Uani 1 1 d . . . . .
C26 C 0.0089(6) 0.6079(4) 0.7192(4) 0.0333(14) Uani 1 1 d . . . . .
H26 H -0.0255 0.6142 0.6742 0.040 Uiso 1 1 calc R U . . .
C27 C -0.0439(7) 0.6392(4) 0.7850(4) 0.0387(16) Uani 1 1 d . . . . .
H27 H -0.1147 0.6681 0.7853 0.046 Uiso 1 1 calc R U . . .
C28 C 0.0047(7) 0.6290(4) 0.8493(4) 0.0398(16) Uani 1 1 d . . . . .
H28 H -0.0310 0.6511 0.8942 0.048 Uiso 1 1 calc R U . . .
C29 C 0.1066(7) 0.5858(4) 0.8480(4) 0.0365(15) Uani 1 1 d . . . . .
C30 C 0.1592(7) 0.5640(5) 0.9118(4) 0.0433(17) Uani 1 1 d . . . . .
H30A H 0.1817 0.6099 0.9579 0.052 Uiso 1 1 calc R U . . .
H30B H 0.0885 0.5273 0.9200 0.052 Uiso 1 1 calc R U . . .
C31 C 0.3053(7) 0.4752(5) 0.9357(4) 0.0416(17) Uani 1 1 d . . . . .
H31 H 0.3954 0.4599 0.9266 0.050 Uiso 0.5 1 calc R U P A 1
H31A H 0.3954 0.4599 0.9266 0.050 Uiso 0.5 1 calc R U P B 2
C32 C 0.3088(8) 0.5105(5) 1.0214(4) 0.0505(19) Uani 0.54(2) 1 d D . P C 1
H32A H 0.4019 0.5354 1.0467 0.061 Uiso 0.54(2) 1 calc R U P C 1
H32B H 0.2479 0.5488 1.0339 0.061 Uiso 0.54(2) 1 calc R U P C 1
C33 C 0.2611(13) 0.4440(6) 1.0444(6) 0.043(4) Uani 0.54(2) 1 d D . P C 1
H33A H 0.2254 0.4614 1.0925 0.052 Uiso 0.54(2) 1 calc R U P C 1
H33B H 0.3355 0.4156 1.0494 0.052 Uiso 0.54(2) 1 calc R U P C 1
C34 C 0.1495(8) 0.3949(5) 0.9811(4) 0.053(2) Uani 0.54(2) 1 d D . P C 1
H34A H 0.0628 0.4140 0.9882 0.063 Uiso 0.54(2) 1 calc R U P C 1
H34B H 0.1367 0.3411 0.9786 0.063 Uiso 0.54(2) 1 calc R U P C 1
C32X C 0.3088(8) 0.5105(5) 1.0214(4) 0.0505(19) Uani 0.46(2) 1 d D . P C 2
H32C H 0.3854 0.4971 1.0481 0.061 Uiso 0.46(2) 1 calc R U P C 2
H32D H 0.3186 0.5668 1.0380 0.061 Uiso 0.46(2) 1 calc R U P C 2
C33X C 0.1757(14) 0.4767(6) 1.0362(9) 0.068(7) Uani 0.46(2) 1 d D . P C 2
H33C H 0.1029 0.5045 1.0270 0.081 Uiso 0.46(2) 1 calc R U P C 2
H33D H 0.1822 0.4779 1.0883 0.081 Uiso 0.46(2) 1 calc R U P C 2
C34X C 0.1495(8) 0.3949(5) 0.9811(4) 0.053(2) Uani 0.46(2) 1 d D . P C 2
H34C H 0.0520 0.3729 0.9717 0.063 Uiso 0.46(2) 1 calc R U P C 2
H34D H 0.2016 0.3624 1.0001 0.063 Uiso 0.46(2) 1 calc R U P C 2
C35 C 0.1981(8) 0.4012(5) 0.9083(4) 0.0468(18) Uani 1 1 d . . . . .
H35 H 0.1197 0.4086 0.8769 0.056 Uiso 0.5 1 calc R U P C 1
H35A H 0.1197 0.4086 0.8769 0.056 Uiso 0.5 1 calc R U P C 2
C36 C 0.3580(8) 0.3091(5) 0.9046(5) 0.0495(19) Uani 1 1 d . . . . .
H36A H 0.3182 0.2840 0.9372 0.059 Uiso 1 1 calc R U . . .
H36B H 0.4234 0.3551 0.9366 0.059 Uiso 1 1 calc R U . . .
C37 C 0.4294(9) 0.2553(6) 0.8507(5) 0.058(2) Uani 1 1 d . . . . .
C38 C 0.5055(13) 0.2065(8) 0.8672(6) 0.090(4) Uani 1 1 d . . . . .
H38 H 0.5169 0.2046 0.9161 0.108 Uiso 1 1 calc R U . . .
C39 C 0.5645(14) 0.1608(9) 0.8123(7) 0.104(5) Uani 1 1 d . . . . .
H39 H 0.6152 0.1256 0.8232 0.125 Uiso 1 1 calc R U . . .
C40 C 0.5532(13) 0.1638(8) 0.7412(7) 0.092(4) Uani 1 1 d . . . . .
H40 H 0.5959 0.1319 0.7035 0.110 Uiso 1 1 calc R U . . .
C41 C 0.4772(9) 0.2151(6) 0.7271(5) 0.058(2) Uani 1 1 d . . . . .
C42 C 0.4525(8) 0.2279(5) 0.6535(5) 0.052(2) Uani 1 1 d . . . . .
H42A H 0.5292 0.2643 0.6499 0.062 Uiso 1 1 calc R U . . .
H42B H 0.4461 0.1789 0.6114 0.062 Uiso 1 1 calc R U . . .
C43 C 0.2046(7) 0.1992(5) 0.6051(5) 0.0464(18) Uani 1 1 d . . . . .
H43 H 0.1236 0.2252 0.6082 0.056 Uiso 1 1 calc R U . . .
C44 C 0.1753(11) 0.1343(5) 0.6352(5) 0.072(3) Uani 1 1 d . . . . .
H44A H 0.2422 0.1424 0.6796 0.086 Uiso 1 1 calc R U . . .
H44B H 0.0835 0.1317 0.6496 0.086 Uiso 1 1 calc R U . . .
C45 C 0.1854(12) 0.0630(6) 0.5740(6) 0.076(3) Uani 1 1 d . . . . .
H45A H 0.2788 0.0519 0.5773 0.091 Uiso 1 1 calc R U . . .
H45B H 0.1226 0.0192 0.5763 0.091 Uiso 1 1 calc R U . . .
C46 C 0.1475(10) 0.0773(5) 0.5043(5) 0.058(2) Uani 1 1 d . . . . .
H46A H 0.0479 0.0709 0.4921 0.070 Uiso 1 1 calc R U . . .
H46B H 0.1825 0.0419 0.4619 0.070 Uiso 1 1 calc R U . . .
C47 C 0.2138(7) 0.1598(4) 0.5213(4) 0.0385(15) Uani 1 1 d . . . . .
H47 H 0.3119 0.1598 0.5166 0.046 Uiso 1 1 calc R U . . .
C48 C 0.0114(7) 0.2026(5) 0.4713(5) 0.0471(18) Uani 1 1 d . . . . .
H48A H -0.0149 0.1992 0.5185 0.057 Uiso 1 1 calc R U . . .
H48B H -0.0008 0.2535 0.4703 0.057 Uiso 1 1 calc R U . . .
N1C N 0.817(2) 0.3479(12) 0.8421(13) 0.095(6) Uani 0.5 1 d . . P . .
C1C C 0.8150(17) 0.3815(13) 0.8030(12) 0.064(5) Uani 0.5 1 d . . P . .
C2C C 0.8056(13) 0.4183(10) 0.7525(8) 0.046(4) Uani 0.5 1 d . . P . .
H2CA H 0.8606 0.4695 0.7742 0.069 Uiso 0.5 1 calc R U P . .
H2CB H 0.7108 0.4226 0.7403 0.069 Uiso 0.5 1 calc R U P . .
H2CC H 0.8387 0.3890 0.7069 0.069 Uiso 0.5 1 calc R U P . .
O1W O 0.8480(5) 1.0879(3) 0.6931(3) 0.0503(13) Uani 1 1 d D . . . .
H1WA H 0.8533 1.0928 0.6515 0.075 Uiso 1 1 d DR U . . .
H1WB H 0.9128 1.1180 0.7241 0.075 Uiso 1 1 d DR U . . .
O2W O 0.7644(10) 1.1808(8) 0.5923(6) 0.057(3) Uani 0.5 1 d . . P D 1
O2X O 0.769(2) 1.1143(15) 0.5741(14) 0.059(6) Uiso 0.25 1 d . . P E 2
O2Y O 0.822(3) 1.2615(18) 0.6164(17) 0.079(8) Uiso 0.25 1 d . . P F 2
O3W O 0.6995(7) 1.1961(4) 1.0238(4) 0.0695(18) Uani 1 1 d D . . . .
H3WA H 0.7612 1.1915 0.9970 0.104 Uiso 1 1 d DR U . . .
H3WB H 0.6422 1.1556 1.0067 0.104 Uiso 1 1 d DR U . . .
O4W O 0.8596(14) 1.2523(8) 0.9362(9) 0.093(7) Uani 0.57(2) 1 d . . P G 1
O4X O 0.950(2) 1.2227(10) 0.9851(10) 0.089(8) Uani 0.43(2) 1 d . . P G 2
O5W O 0.2365(9) 1.1192(5) 0.9246(5) 0.111(3) Uani 1 1 d D . . . .
H5WA H 0.2262 1.1533 0.9066 0.166 Uiso 1 1 d DR U . . .
H5WB H 0.3189 1.1252 0.9414 0.166 Uiso 1 1 d DR U . . .
O6W O 0.9713(18) 1.1781(12) 1.0975(11) 0.114(6) Uani 0.5 1 d . . P H 1
O7W O -0.0823(6) 0.6003(4) 0.5360(4) 0.0720(19) Uani 1 1 d D . . . .
H7WA H -0.0359 0.5953 0.5012 0.108 Uiso 1 1 d DR U . . .
H7WB H -0.1006 0.5575 0.5406 0.108 Uiso 1 1 d DR U . . .
O8W O 0.3320(10) 0.6584(7) 0.4228(5) 0.127(4) Uani 1 1 d D . . . .
H8WA H 0.2670 0.6644 0.3957 0.190 Uiso 1 1 d DR U . . .
H8WB H 0.3015 0.6280 0.4432 0.190 Uiso 1 1 d DR U . . .
O9W O 0.5245(11) 1.0709(7) 0.5036(6) 0.056(3) Uani 0.5 1 d . . P I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 Cu1 N2 81.0(2) . . ?
N1 Cu1 N12 82.8(2) . 2_666 ?
N2 Cu1 N12 158.4(2) . 2_666 ?
N1 Cu1 Cl1 167.17(18) . . ?
N2 Cu1 Cl1 95.85(16) . . ?
N12 Cu1 Cl1 96.87(17) 2_666 . ?
N1 Cu1 Cl2 99.62(17) . . ?
N2 Cu1 Cl2 101.69(19) . . ?
N12 Cu1 Cl2 94.97(17) 2_666 . ?
Cl1 Cu1 Cl2 93.19(7) . . ?
N4 Cu2 N3 82.0(2) . . ?
N4 Cu2 N5 81.3(2) . . ?
N3 Cu2 N5 156.4(2) . . ?
N4 Cu2 Cl2 178.8(2) . . ?
N3 Cu2 Cl2 96.90(16) . . ?
N5 Cu2 Cl2 99.93(17) . . ?
N4 Cu2 Cl1 90.03(16) . . ?
N3 Cu2 Cl1 105.82(18) . . ?
N5 Cu2 Cl1 90.70(16) . . ?
Cl2 Cu2 Cl1 89.68(6) . . ?
N7 Cu3 N6 81.9(2) . . ?
N7 Cu3 N8 81.6(2) . . ?
N6 Cu3 N8 156.7(2) . . ?
N7 Cu3 Cl4 178.20(17) . . ?
N6 Cu3 Cl4 99.79(15) . . ?
N8 Cu3 Cl4 96.57(17) . . ?
N7 Cu3 Cl3 88.54(17) . . ?
N6 Cu3 Cl3 95.17(15) . . ?
N8 Cu3 Cl3 100.70(18) . . ?
Cl4 Cu3 Cl3 91.94(7) . . ?
N10 Cu4 N9 81.7(3) . . ?
N10 Cu4 N11 82.4(3) . . ?
N9 Cu4 N11 157.2(3) . . ?
N10 Cu4 Cl3 171.1(2) . . ?
N9 Cu4 Cl3 98.26(18) . . ?
N11 Cu4 Cl3 94.87(16) . . ?
N10 Cu4 Cl4 93.4(2) . . ?
N9 Cu4 Cl4 99.2(2) . . ?
N11 Cu4 Cl4 98.03(17) . . ?
Cl3 Cu4 Cl4 95.41(7) . . ?
Cu1 Cl1 Cu2 83.86(6) . . ?
Cu2 Cl2 Cu1 87.58(6) . . ?
Cu4 Cl3 Cu3 83.04(6) . . ?
Cu3 Cl4 Cu4 86.28(6) . . ?
C1 N1 C5 122.4(6) . . ?
C1 N1 Cu1 118.0(5) . . ?
C5 N1 Cu1 119.5(5) . . ?
C6 N2 C7 112.4(6) . . ?
C6 N2 Cu1 110.7(4) . . ?
C7 N2 Cu1 122.2(4) . . ?
C6 N2 H2 102.9 . . ?
C7 N2 H2 102.9 . . ?
Cu1 N2 H2 102.9 . . ?
C12 N3 C11 113.4(6) . . ?
C12 N3 Cu2 110.9(4) . . ?
C11 N3 Cu2 119.0(5) . . ?
C12 N3 H3 103.9 . . ?
C11 N3 H3 103.9 . . ?
Cu2 N3 H3 103.9 . . ?
C17 N4 C13 121.6(6) . . ?
C17 N4 Cu2 118.4(5) . . ?
C13 N4 Cu2 119.9(4) . . ?
C18 N5 C19 111.4(5) . . ?
C18 N5 Cu2 103.6(4) . . ?
C19 N5 Cu2 120.1(4) . . ?
C18 N5 H5 107.0 . . ?
C19 N5 H5 107.0 . . ?
Cu2 N5 H5 107.0 . . ?
C24 N6 C23 110.9(5) . . ?
C24 N6 Cu3 104.7(4) . . ?
C23 N6 Cu3 114.2(4) . . ?
C24 N6 H6 109.0 . . ?
C23 N6 H6 109.0 . . ?
Cu3 N6 H6 109.0 . . ?
C25 N7 C29 121.8(6) . . ?
C25 N7 Cu3 118.6(4) . . ?
C29 N7 Cu3 119.6(5) . . ?
C31 N8 C30 114.2(6) . . ?
C31 N8 Cu3 120.9(5) . . ?
C30 N8 Cu3 110.9(4) . . ?
C31 N8 H8 102.6 . . ?
C30 N8 H8 102.6 . . ?
Cu3 N8 H8 102.6 . . ?
C36 N9 C35 114.3(6) . . ?
C36 N9 Cu4 110.3(5) . . ?
C35 N9 Cu4 121.1(5) . . ?
C36 N9 H9 102.8 . . ?
C35 N9 H9 102.8 . . ?
Cu4 N9 H9 102.8 . . ?
C37 N10 C41 122.1(7) . . ?
C37 N10 Cu4 119.0(6) . . ?
C41 N10 Cu4 118.6(5) . . ?
C42 N11 C43 114.0(6) . . ?
C42 N11 Cu4 108.5(4) . . ?
C43 N11 Cu4 111.0(4) . . ?
C42 N11 H11 107.7 . . ?
C43 N11 H11 107.7 . . ?
Cu4 N11 H11 107.7 . . ?
C47 N12 C48 115.2(6) . . ?
C47 N12 Cu1 111.8(4) . 2_666 ?
C48 N12 Cu1 107.3(4) . 2_666 ?
C47 N12 H12 107.4 . . ?
C48 N12 H12 107.4 . . ?
Cu1 N12 H12 107.4 2_666 . ?
N1 C1 C2 118.6(7) . . ?
N1 C1 C48 115.1(6) . 2_666 ?
C2 C1 C48 126.2(7) . 2_666 ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C4 C3 C2 121.3(7) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 118.4(8) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 120.0(7) . . ?
N1 C5 C6 114.6(6) . . ?
C4 C5 C6 125.2(7) . . ?
C5 C6 N2 109.2(6) . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
N2 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 C11 112.4(6) . . ?
N2 C7 C8 113.2(6) . . ?
C11 C7 C8 104.6(6) . . ?
N2 C7 H7 108.8 . . ?
C11 C7 H7 108.8 . . ?
C8 C7 H7 108.8 . . ?
C9 C8 C7 106.3(7) . . ?
C9 C8 H8A 110.5 . . ?
C7 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C10 C9 C8 103.2(7) . . ?
C10 C9 H9A 111.1 . . ?
C8 C9 H9A 111.1 . . ?
C10 C9 H9B 111.1 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C9 C10 C11 105.8(7) . . ?
C9 C10 H10A 110.6 . . ?
C11 C10 H10A 110.6 . . ?
C9 C10 H10B 110.6 . . ?
C11 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
N3 C11 C10 113.4(6) . . ?
N3 C11 C7 112.3(6) . . ?
C10 C11 C7 107.1(6) . . ?
N3 C11 H11A 107.9 . . ?
C10 C11 H11A 107.9 . . ?
C7 C11 H11A 107.9 . . ?
N3 C12 C13 111.3(6) . . ?
N3 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N4 C13 C14 121.5(6) . . ?
N4 C13 C12 115.3(6) . . ?
C14 C13 C12 123.2(7) . . ?
C13 C14 C15 117.5(7) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C16 C15 C14 120.9(7) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 118.7(7) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N4 C17 C16 119.8(7) . . ?
N4 C17 C18 114.4(6) . . ?
C16 C17 C18 125.8(7) . . ?
C17 C18 N5 110.0(6) . . ?
C17 C18 H18A 109.7 . . ?
N5 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
N5 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N5 C19 C23 111.7(6) . . ?
N5 C19 C20 110.1(5) . . ?
C23 C19 C20 106.0(6) . . ?
N5 C19 H19 109.7 . . ?
C23 C19 H19 109.7 . . ?
C20 C19 H19 109.7 . . ?
C21 C20 C19 105.8(5) . . ?
C21 C20 H20A 110.6 . . ?
C19 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
C19 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
C20 C21 C22 104.7(6) . . ?
C20 C21 H21A 110.8 . . ?
C22 C21 H21A 110.8 . . ?
C20 C21 H21B 110.8 . . ?
C22 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
C21 C22 C23 102.9(6) . . ?
C21 C22 H22A 111.2 . . ?
C23 C22 H22A 111.2 . . ?
C21 C22 H22B 111.2 . . ?
C23 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
N6 C23 C22 111.0(5) . . ?
N6 C23 C19 110.2(5) . . ?
C22 C23 C19 102.8(5) . . ?
N6 C23 H23 110.8 . . ?
C22 C23 H23 110.8 . . ?
C19 C23 H23 110.8 . . ?
N6 C24 C25 108.8(5) . . ?
N6 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
N6 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
N7 C25 C26 120.8(6) . . ?
N7 C25 C24 112.8(5) . . ?
C26 C25 C24 126.3(6) . . ?
C25 C26 C27 117.7(6) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 H26 121.2 . . ?
C28 C27 C26 121.0(6) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.0(6) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
N7 C29 C28 119.7(6) . . ?
N7 C29 C30 115.7(6) . . ?
C28 C29 C30 124.4(6) . . ?
N8 C30 C29 110.5(6) . . ?
N8 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N8 C31 C32X 113.7(6) . . ?
N8 C31 C32 113.7(6) . . ?
N8 C31 C35 114.0(6) . . ?
C32X C31 C35 106.1(6) . . ?
C32 C31 C35 106.1(6) . . ?
N8 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C35 C31 H31 107.6 . . ?
N8 C31 H31A 107.6 . . ?
C32X C31 H31A 107.6 . . ?
C35 C31 H31A 107.6 . . ?
C33 C32 C31 104.9(7) . . ?
C33 C32 H32A 110.8 . . ?
C31 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.8 . . ?
C32 C33 C34 103.7(8) . . ?
C32 C33 H33A 111.0 . . ?
C34 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
C34 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
C33 C34 C35 105.5(7) . . ?
C33 C34 H34A 110.6 . . ?
C35 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
C35 C34 H34B 110.6 . . ?
H34A C34 H34B 108.8 . . ?
C33X C32X C31 105.4(8) . . ?
C33X C32X H32C 110.7 . . ?
C31 C32X H32C 110.7 . . ?
C33X C32X H32D 110.7 . . ?
C31 C32X H32D 110.7 . . ?
H32C C32X H32D 108.8 . . ?
C32X C33X C34X 103.7(8) . . ?
C32X C33X H33C 111.0 . . ?
C34X C33X H33C 111.0 . . ?
C32X C33X H33D 111.0 . . ?
C34X C33X H33D 111.0 . . ?
H33C C33X H33D 109.0 . . ?
C33X C34X C35 104.6(8) . . ?
C33X C34X H34C 110.8 . . ?
C35 C34X H34C 110.8 . . ?
C33X C34X H34D 110.8 . . ?
C35 C34X H34D 110.8 . . ?
H34C C34X H34D 108.9 . . ?
N9 C35 C31 113.7(6) . . ?
N9 C35 C34X 113.2(7) . . ?
C31 C35 C34X 104.7(6) . . ?
N9 C35 C34 113.2(7) . . ?
C31 C35 C34 104.7(6) . . ?
N9 C35 H35 108.3 . . ?
C31 C35 H35 108.3 . . ?
C34 C35 H35 108.3 . . ?
N9 C35 H35A 108.3 . . ?
C31 C35 H35A 108.3 . . ?
C34X C35 H35A 108.3 . . ?
N9 C36 C37 109.5(7) . . ?
N9 C36 H36A 109.8 . . ?
C37 C36 H36A 109.8 . . ?
N9 C36 H36B 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
N10 C37 C38 119.9(9) . . ?
N10 C37 C36 114.8(7) . . ?
C38 C37 C36 125.3(8) . . ?
C39 C38 C37 118.8(10) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 122.1(10) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C41 117.4(11) . . ?
C39 C40 H40 121.3 . . ?
C41 C40 H40 121.3 . . ?
N10 C41 C40 119.6(8) . . ?
N10 C41 C42 114.4(7) . . ?
C40 C41 C42 126.0(9) . . ?
N11 C42 C41 109.7(7) . . ?
N11 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
N11 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
N11 C43 C44 114.0(7) . . ?
N11 C43 C47 114.5(6) . . ?
C44 C43 C47 105.5(7) . . ?
N11 C43 H43 107.5 . . ?
C44 C43 H43 107.5 . . ?
C47 C43 H43 107.5 . . ?
C45 C44 C43 106.4(7) . . ?
C45 C44 H44A 110.4 . . ?
C43 C44 H44A 110.4 . . ?
C45 C44 H44B 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C46 C45 C44 105.2(8) . . ?
C46 C45 H45A 110.7 . . ?
C44 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
C44 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
C45 C46 C47 104.2(7) . . ?
C45 C46 H46A 110.9 . . ?
C47 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
C47 C46 H46B 110.9 . . ?
H46A C46 H46B 108.9 . . ?
N12 C47 C46 114.0(6) . . ?
N12 C47 C43 116.4(6) . . ?
C46 C47 C43 103.4(6) . . ?
N12 C47 H47 107.5 . . ?
C46 C47 H47 107.5 . . ?
C43 C47 H47 107.5 . . ?
C1 C48 N12 112.1(6) 2_666 . ?
C1 C48 H48A 109.2 2_666 . ?
N12 C48 H48A 109.2 . . ?
C1 C48 H48B 109.2 2_666 . ?
N12 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
N1C C1C C2C 176(3) . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
H1WA O1W H1WB 108.0 . . ?
H3WA O3W H3WB 108.1 . . ?
H5WA O5W H5WB 108.1 . . ?
H7WA O7W H7WB 108.0 . . ?
H8WA O8W H8WB 108.1 . . ?
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 N1 1.937(5) . ?
Cu1 N2 2.057(6) . ?
Cu1 N12 2.086(6) 2_666 ?
Cu1 Cl1 2.2496(18) . ?
Cu1 Cl2 2.623(2) . ?
Cu2 N4 1.923(5) . ?
Cu2 N3 2.088(6) . ?
Cu2 N5 2.129(6) . ?
Cu2 Cl2 2.2373(18) . ?
Cu2 Cl1 2.768(2) . ?
Cu3 N7 1.915(5) . ?
Cu3 N6 2.085(5) . ?
Cu3 N8 2.087(6) . ?
Cu3 Cl4 2.2316(18) . ?
Cu3 Cl3 2.733(2) . ?
Cu4 N10 1.911(6) . ?
Cu4 N9 2.059(6) . ?
Cu4 N11 2.079(6) . ?
Cu4 Cl3 2.2368(19) . ?
Cu4 Cl4 2.601(2) . ?
N1 C1 1.337(9) . ?
N1 C5 1.342(10) . ?
N2 C6 1.500(9) . ?
N2 C7 1.509(9) . ?
N2 H2 1.0000 . ?
N3 C12 1.482(9) . ?
N3 C11 1.508(9) . ?
N3 H3 1.0000 . ?
N4 C17 1.324(9) . ?
N4 C13 1.338(9) . ?
N5 C18 1.498(9) . ?
N5 C19 1.512(9) . ?
N5 H5 1.0000 . ?
N6 C24 1.504(8) . ?
N6 C23 1.519(8) . ?
N6 H6 1.0000 . ?
N7 C25 1.341(8) . ?
N7 C29 1.346(8) . ?
N8 C31 1.479(9) . ?
N8 C30 1.485(9) . ?
N8 H8 1.0000 . ?
N9 C36 1.478(9) . ?
N9 C35 1.501(10) . ?
N9 H9 1.0000 . ?
N10 C37 1.343(10) . ?
N10 C41 1.348(11) . ?
N11 C42 1.481(9) . ?
N11 C43 1.501(9) . ?
N11 H11 1.0000 . ?
N12 C47 1.479(9) . ?
N12 C48 1.492(9) . ?
N12 Cu1 2.086(6) 2_666 ?
N12 H12 1.0000 . ?
C1 C2 1.409(10) . ?
C1 C48 1.489(11) 2_666 ?
C2 C3 1.367(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.355(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.403(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.489(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C11 1.545(10) . ?
C7 C8 1.556(11) . ?
C7 H7 1.0000 . ?
C8 C9 1.526(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.538(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 1.0000 . ?
C12 C13 1.514(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.383(10) . ?
C14 C15 1.384(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.408(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.488(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C23 1.549(9) . ?
C19 C20 1.556(10) . ?
C19 H19 1.0000 . ?
C20 C21 1.523(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.525(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.542(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C24 C25 1.526(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.382(9) . ?
C26 C27 1.393(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.493(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32X 1.549(11) . ?
C31 C32 1.549(11) . ?
C31 C35 1.550(11) . ?
C31 H31 1.0000 . ?
C31 H31A 1.0000 . ?
C32 C33 1.504(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.520(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.562(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C32X C33X 1.504(10) . ?
C32X H32C 0.9900 . ?
C32X H32D 0.9900 . ?
C33X C34X 1.520(10) . ?
C33X H33C 0.9900 . ?
C33X H33D 0.9900 . ?
C34X C35 1.562(10) . ?
C34X H34C 0.9900 . ?
C34X H34D 0.9900 . ?
C35 H35 1.0000 . ?
C35 H35A 1.0000 . ?
C36 C37 1.495(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.365(13) . ?
C38 C39 1.359(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.517(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.530(12) . ?
C43 C47 1.547(11) . ?
C43 H43 1.0000 . ?
C44 C45 1.480(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.478(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.525(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47 1.0000 . ?
C48 C1 1.489(11) 2_666 ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
N1C C1C 1.14(3) . ?
C1C C2C 1.37(3) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
O1W H1WA 0.8420 . ?
O1W H1WB 0.8399 . ?
O3W H3WA 0.8393 . ?
O3W H3WB 0.8404 . ?
O5W H5WA 0.8403 . ?
O5W H5WB 0.8395 . ?
O7W H7WA 0.8396 . ?
O7W H7WB 0.8413 . ?
O8W H8WA 0.8400 . ?
O8W H8WB 0.8401 . ?
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
N2 H2 O1W 1.00 2.04 3.027(8) 169.3 .
N3 H3 Cl5 1.00 2.20 3.191(7) 169.0 .
N5 H5 Cl6 1.00 2.46 3.448(6) 170.4 2_666
N6 H6 Cl6 1.00 2.39 3.360(6) 163.5 .
N8 H8 Cl7 1.00 2.17 3.010(7) 140.7 .
N9 H9 Cl8 1.00 2.11 3.070(8) 160.9 .
N11 H11 Cl6 1.00 2.31 3.302(6) 169.2 .
N12 H12 Cl6 1.00 2.34 3.322(6) 166.0 .
C6 H6A Cl8 0.99 2.74 3.681(9) 159.9 1_665
C8 H8B Cl10 0.99 2.74 3.667(9) 156.5 .
C10 H10B O6W 0.99 2.39 3.21(2) 139.4 2_777
C12 H12A Cl10 0.99 2.69 3.534(9) 143.6 .
C18 H18B Cl9 0.99 2.64 3.542(8) 151.5 .
C22 H22B Cl4 0.99 2.71 3.456(7) 132.9 .
C23 H23 N4 1.00 2.59 3.385(9) 136.4 .
C24 H24A Cl9 0.99 2.82 3.451(7) 122.5 2_566
C26 H26 O7W 0.95 2.58 3.502(10) 163.8 .
C43 H43 Cl3 1.00 2.84 3.479(9) 122.2 .
C47 H47 Cl1 1.00 2.83 3.452(7) 120.8 2_666
C2C H2CB Cl4 0.98 2.62 3.483(13) 146.6 .
C2C H2CC O2Y 0.98 2.42 3.26(4) 143.0 1_545
O1W H1WA O2W 0.84 2.51 3.145(14) 132.8 .
O1W H1WA O2X 0.84 1.83 2.58(3) 146.7 .
O1W H1WB Cl8 0.84 2.27 3.081(7) 161.5 1_665
O3W H3WA O4W 0.84 2.12 2.804(16) 138.0 .
O3W H3WA O4X 0.84 1.98 2.73(2) 149.3 .
O3W H3WB Cl10 0.84 2.29 3.124(9) 173.2 .
O5W H5WA Cl8 0.84 2.32 2.994(11) 137.7 1_565
O5W H5WB Cl10 0.84 2.30 2.976(12) 138.0 .
O7W H7WA Cl9 0.84 2.15 2.896(8) 147.7 .
O7W H7WB Cl9 0.84 2.12 2.959(9) 175.8 2_566
O8W H8WA O2Y 0.84 1.82 2.53(3) 141.2 2_676
O8W H8WB Cl9 0.84 2.12 2.868(12) 147.4 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.6(10) . . . . ?
Cu1 N1 C1 C2 176.5(5) . . . . ?
C5 N1 C1 C48 178.3(6) . . . 2_666 ?
Cu1 N1 C1 C48 -5.8(8) . . . 2_666 ?
N1 C1 C2 C3 -0.7(11) . . . . ?
C48 C1 C2 C3 -178.1(7) 2_666 . . . ?
C1 C2 C3 C4 0.3(12) . . . . ?
C2 C3 C4 C5 0.2(12) . . . . ?
C1 N1 C5 C4 -0.1(10) . . . . ?
Cu1 N1 C5 C4 -176.0(5) . . . . ?
C1 N1 C5 C6 -174.8(6) . . . . ?
Cu1 N1 C5 C6 9.4(8) . . . . ?
C3 C4 C5 N1 -0.3(11) . . . . ?
C3 C4 C5 C6 173.8(7) . . . . ?
N1 C5 C6 N2 -21.7(9) . . . . ?
C4 C5 C6 N2 164.0(7) . . . . ?
C7 N2 C6 C5 164.3(6) . . . . ?
Cu1 N2 C6 C5 23.7(7) . . . . ?
C6 N2 C7 C11 -64.1(8) . . . . ?
Cu1 N2 C7 C11 71.4(7) . . . . ?
C6 N2 C7 C8 54.1(8) . . . . ?
Cu1 N2 C7 C8 -170.5(5) . . . . ?
N2 C7 C8 C9 -100.7(7) . . . . ?
C11 C7 C8 C9 22.0(8) . . . . ?
C7 C8 C9 C10 -35.2(8) . . . . ?
C8 C9 C10 C11 34.8(9) . . . . ?
C12 N3 C11 C10 53.4(8) . . . . ?
Cu2 N3 C11 C10 -173.4(5) . . . . ?
C12 N3 C11 C7 -68.1(8) . . . . ?
Cu2 N3 C11 C7 65.0(7) . . . . ?
C9 C10 C11 N3 -145.9(7) . . . . ?
C9 C10 C11 C7 -21.5(8) . . . . ?
N2 C7 C11 N3 -112.0(7) . . . . ?
C8 C7 C11 N3 124.8(6) . . . . ?
N2 C7 C11 C10 122.8(7) . . . . ?
C8 C7 C11 C10 -0.3(7) . . . . ?
C11 N3 C12 C13 144.6(6) . . . . ?
Cu2 N3 C12 C13 7.6(7) . . . . ?
C17 N4 C13 C14 1.0(10) . . . . ?
Cu2 N4 C13 C14 -175.0(5) . . . . ?
C17 N4 C13 C12 -179.0(6) . . . . ?
Cu2 N4 C13 C12 5.0(8) . . . . ?
N3 C12 C13 N4 -8.3(9) . . . . ?
N3 C12 C13 C14 171.7(6) . . . . ?
N4 C13 C14 C15 -0.5(10) . . . . ?
C12 C13 C14 C15 179.4(7) . . . . ?
C13 C14 C15 C16 -0.1(11) . . . . ?
C14 C15 C16 C17 0.3(11) . . . . ?
C13 N4 C17 C16 -0.8(10) . . . . ?
Cu2 N4 C17 C16 175.3(5) . . . . ?
C13 N4 C17 C18 178.5(6) . . . . ?
Cu2 N4 C17 C18 -5.4(8) . . . . ?
C15 C16 C17 N4 0.1(10) . . . . ?
C15 C16 C17 C18 -179.0(7) . . . . ?
N4 C17 C18 N5 30.1(8) . . . . ?
C16 C17 C18 N5 -150.7(6) . . . . ?
C19 N5 C18 C17 94.0(7) . . . . ?
Cu2 N5 C18 C17 -36.5(6) . . . . ?
C18 N5 C19 C23 -78.7(7) . . . . ?
Cu2 N5 C19 C23 42.6(7) . . . . ?
C18 N5 C19 C20 163.8(6) . . . . ?
Cu2 N5 C19 C20 -74.9(6) . . . . ?
N5 C19 C20 C21 119.8(6) . . . . ?
C23 C19 C20 C21 -1.2(7) . . . . ?
C19 C20 C21 C22 -24.2(7) . . . . ?
C20 C21 C22 C23 40.5(6) . . . . ?
C24 N6 C23 C22 170.1(5) . . . . ?
Cu3 N6 C23 C22 52.1(6) . . . . ?
C24 N6 C23 C19 -76.7(6) . . . . ?
Cu3 N6 C23 C19 165.3(4) . . . . ?
C21 C22 C23 N6 77.3(6) . . . . ?
C21 C22 C23 C19 -40.5(6) . . . . ?
N5 C19 C23 N6 147.3(5) . . . . ?
C20 C19 C23 N6 -92.7(6) . . . . ?
N5 C19 C23 C22 -94.3(6) . . . . ?
C20 C19 C23 C22 25.6(7) . . . . ?
C23 N6 C24 C25 -85.9(6) . . . . ?
Cu3 N6 C24 C25 37.7(6) . . . . ?
C29 N7 C25 C26 0.5(9) . . . . ?
Cu3 N7 C25 C26 -179.3(4) . . . . ?
C29 N7 C25 C24 -176.1(6) . . . . ?
Cu3 N7 C25 C24 4.1(7) . . . . ?
N6 C24 C25 N7 -29.3(7) . . . . ?
N6 C24 C25 C26 154.3(6) . . . . ?
N7 C25 C26 C27 1.2(9) . . . . ?
C24 C25 C26 C27 177.3(6) . . . . ?
C25 C26 C27 C28 -1.0(10) . . . . ?
C26 C27 C28 C29 -0.9(11) . . . . ?
C25 N7 C29 C28 -2.5(10) . . . . ?
Cu3 N7 C29 C28 177.4(5) . . . . ?
C25 N7 C29 C30 174.3(6) . . . . ?
Cu3 N7 C29 C30 -5.9(8) . . . . ?
C27 C28 C29 N7 2.6(10) . . . . ?
C27 C28 C29 C30 -173.8(7) . . . . ?
C31 N8 C30 C29 -153.6(6) . . . . ?
Cu3 N8 C30 C29 -12.8(7) . . . . ?
N7 C29 C30 N8 12.4(9) . . . . ?
C28 C29 C30 N8 -171.0(7) . . . . ?
C30 N8 C31 C32X -54.1(8) . . . . ?
Cu3 N8 C31 C32X 169.4(5) . . . . ?
C30 N8 C31 C32 -54.1(8) . . . . ?
Cu3 N8 C31 C32 169.4(5) . . . . ?
C30 N8 C31 C35 67.7(8) . . . . ?
Cu3 N8 C31 C35 -68.8(7) . . . . ?
N8 C31 C32 C33 151.5(8) . . . . ?
C35 C31 C32 C33 25.5(9) . . . . ?
C31 C32 C33 C34 -38.3(10) . . . . ?
C32 C33 C34 C35 36.7(11) . . . . ?
N8 C31 C32X C33X 105.0(9) . . . . ?
C35 C31 C32X C33X -21.1(10) . . . . ?
C31 C32X C33X C34X 37.2(13) . . . . ?
C32X C33X C34X C35 -39.0(13) . . . . ?
C36 N9 C35 C31 65.0(8) . . . . ?
Cu4 N9 C35 C31 -70.8(7) . . . . ?
C36 N9 C35 C34X -54.3(8) . . . . ?
Cu4 N9 C35 C34X 169.9(5) . . . . ?
C36 N9 C35 C34 -54.3(8) . . . . ?
Cu4 N9 C35 C34 169.9(5) . . . . ?
N8 C31 C35 N9 107.2(7) . . . . ?
C32X C31 C35 N9 -126.9(7) . . . . ?
C32 C31 C35 N9 -126.9(7) . . . . ?
N8 C31 C35 C34X -128.8(7) . . . . ?
C32X C31 C35 C34X -2.8(8) . . . . ?
N8 C31 C35 C34 -128.8(7) . . . . ?
C32 C31 C35 C34 -2.8(8) . . . . ?
C33X C34X C35 N9 149.9(9) . . . . ?
C33X C34X C35 C31 25.5(10) . . . . ?
C33 C34 C35 N9 103.9(9) . . . . ?
C33 C34 C35 C31 -20.5(9) . . . . ?
C35 N9 C36 C37 -163.3(7) . . . . ?
Cu4 N9 C36 C37 -22.9(8) . . . . ?
C41 N10 C37 C38 -1.7(15) . . . . ?
Cu4 N10 C37 C38 172.2(9) . . . . ?
C41 N10 C37 C36 177.7(8) . . . . ?
Cu4 N10 C37 C36 -8.4(11) . . . . ?
N9 C36 C37 N10 20.8(11) . . . . ?
N9 C36 C37 C38 -159.9(11) . . . . ?
N10 C37 C38 C39 -0.7(19) . . . . ?
C36 C37 C38 C39 180.0(12) . . . . ?
C37 C38 C39 C40 2(2) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C37 N10 C41 C40 2.9(15) . . . . ?
Cu4 N10 C41 C40 -171.1(9) . . . . ?
C37 N10 C41 C42 -178.3(8) . . . . ?
Cu4 N10 C41 C42 7.8(10) . . . . ?
C39 C40 C41 N10 -1.6(19) . . . . ?
C39 C40 C41 C42 179.7(12) . . . . ?
C43 N11 C42 C41 -97.4(8) . . . . ?
Cu4 N11 C42 C41 26.8(8) . . . . ?
N10 C41 C42 N11 -23.6(11) . . . . ?
C40 C41 C42 N11 155.2(11) . . . . ?
C42 N11 C43 C44 57.3(9) . . . . ?
Cu4 N11 C43 C44 -65.6(8) . . . . ?
C42 N11 C43 C47 -64.4(8) . . . . ?
Cu4 N11 C43 C47 172.7(5) . . . . ?
N11 C43 C44 C45 -119.7(8) . . . . ?
C47 C43 C44 C45 6.8(10) . . . . ?
C43 C44 C45 C46 -28.8(11) . . . . ?
C44 C45 C46 C47 39.8(10) . . . . ?
C48 N12 C47 C46 63.1(9) . . . . ?
Cu1 N12 C47 C46 -59.7(7) 2_666 . . . ?
C48 N12 C47 C43 -57.2(8) . . . . ?
Cu1 N12 C47 C43 180.0(5) 2_666 . . . ?
C45 C46 C47 N12 -161.9(8) . . . . ?
C45 C46 C47 C43 -34.5(9) . . . . ?
N11 C43 C47 N12 -91.2(8) . . . . ?
C44 C43 C47 N12 142.7(7) . . . . ?
N11 C43 C47 C46 143.0(7) . . . . ?
C44 C43 C47 C46 16.8(8) . . . . ?
C47 N12 C48 C1 -101.6(7) . . . 2_666 ?
Cu1 N12 C48 C1 23.6(7) 2_666 . . 2_666 ?
