#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:47:04 +0300 (Sat, 06 May 2017) $
#$Revision: 196339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/52/1545289.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_1545289
loop_
_publ_author_name
'Goswami, V. E.'
'Walli, A.'
'Förster, M'
'Dechert, S.'
'Demeshko, S.'
'Holthausen, M. C.'
'Meyer, F.'
_publ_section_title
;
 Acid/base triggered interconversion of μ-η(2):η(2)-peroxido and
 bis(μ-oxido) dicopper intermediates capped by proton-responsive ligands.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              3031
_journal_page_last               3037
_journal_paper_doi               10.1039/c6sc04820j
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C32 H56 Cu2 N4 O8 2+, 2(Cl O4 -), C4 H8 O'
_chemical_formula_sum            'C36 H64 Cl2 Cu2 N4 O17'
_chemical_formula_weight         1022.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-25 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.035(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6993(5)
_cell_length_b                   15.6606(5)
_cell_length_c                   17.7512(6)
_cell_measurement_reflns_used    64317
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.811
_cell_measurement_theta_min      1.735
_cell_volume                     4639.4(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64317
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.811
_diffrn_reflns_theta_min         1.735
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.8400
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         9878
_refine_ls_number_restraints     487
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0669
_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)+(0.0785P)²+4.3698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7193
_reflns_number_total             9878
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc04820j2.cif
_cod_data_source_block           P5-vg186-2
_cod_depositor_comments
;Adding full bibliography for 1545287--1545291.cif.

 Adding full bibliography for 1545287--1545291.cif.
;
_cod_database_code               1545289
_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   0.619
_shelx_estimated_absorpt_t_max   0.826
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.46926(3) 0.47768(3) 0.09091(3) 0.03755(14) Uani 1 1 d D . . . .
N1 N 0.3644(2) 0.4587(2) 0.13412(19) 0.0397(8) Uani 1 1 d . . . . .
N2 N 0.5230(2) 0.5019(2) 0.1874(2) 0.0436(8) Uani 1 1 d . . . . .
O1 O 0.28080(18) 0.4362(2) 0.22750(17) 0.0481(8) Uani 1 1 d . . . . .
O2 O 0.5371(2) 0.5066(2) 0.31300(18) 0.0579(9) Uani 1 1 d . . . . .
O3 O 0.54351(17) 0.5108(2) 0.01645(17) 0.0470(8) Uani 1 1 d . . . . .
C1 C 0.4182(3) 0.4395(3) 0.2660(3) 0.0465(11) Uani 1 1 d . . . . .
H1 H 0.3960 0.4652 0.3124 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4366(3) 0.3451(4) 0.2833(4) 0.0710(17) Uani 1 1 d . . . . .
H2A H 0.4649 0.3199 0.2412 0.106 Uiso 1 1 calc R U . . .
H2B H 0.3863 0.3142 0.2901 0.106 Uiso 1 1 calc R U . . .
H2C H 0.4703 0.3411 0.3295 0.106 Uiso 1 1 calc R U . . .
C3 C 0.3552(3) 0.4464(3) 0.2047(2) 0.0395(9) Uani 1 1 d . . . . .
C4 C 0.2280(3) 0.4462(3) 0.1615(3) 0.0489(11) Uani 1 1 d . . . . .
H4A H 0.1926 0.4964 0.1671 0.059 Uiso 1 1 calc R U . . .
H4B H 0.1942 0.3948 0.1537 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2834(3) 0.4588(3) 0.0947(2) 0.0427(10) Uani 1 1 d . . . . .
C6 C 0.2781(3) 0.3851(3) 0.0400(3) 0.0553(12) Uani 1 1 d . . . . .
H6A H 0.3190 0.3917 0.0022 0.083 Uiso 1 1 calc R U . . .
H6B H 0.2248 0.3843 0.0149 0.083 Uiso 1 1 calc R U . . .
H6C H 0.2869 0.3314 0.0674 0.083 Uiso 1 1 calc R U . . .
C7 C 0.2694(3) 0.5443(4) 0.0555(3) 0.0596(13) Uani 1 1 d . . . . .
H7A H 0.2778 0.5906 0.0921 0.089 Uiso 1 1 calc R U . . .
H7B H 0.2144 0.5466 0.0345 0.089 Uiso 1 1 calc R U . . .
H7C H 0.3071 0.5506 0.0148 0.089 Uiso 1 1 calc R U . . .
C8 C 0.4941(3) 0.4847(3) 0.2510(2) 0.0431(10) Uani 1 1 d . . . . .
C9 C 0.6060(4) 0.5546(4) 0.2867(3) 0.0655(15) Uani 1 1 d . . . . .
H9A H 0.6567 0.5311 0.3086 0.079 Uiso 1 1 calc R U . . .
H9B H 0.6020 0.6156 0.3010 0.079 Uiso 1 1 calc R U . . .
C10 C 0.6024(3) 0.5444(3) 0.2006(3) 0.0476(11) Uani 1 1 d . . . . .
C11 C 0.6681(3) 0.4860(4) 0.1740(3) 0.0621(14) Uani 1 1 d . . . . .
H11A H 0.6624 0.4296 0.1970 0.093 Uiso 1 1 calc R U . . .
H11B H 0.7205 0.5101 0.1888 0.093 Uiso 1 1 calc R U . . .
H11C H 0.6637 0.4807 0.1190 0.093 Uiso 1 1 calc R U . . .
C12 C 0.6033(3) 0.6304(3) 0.1609(3) 0.0570(13) Uani 1 1 d . . . . .
H12A H 0.5980 0.6217 0.1063 0.086 Uiso 1 1 calc R U . . .
H12B H 0.6539 0.6597 0.1733 0.086 Uiso 1 1 calc R U . . .
H12C H 0.5584 0.6652 0.1776 0.086 Uiso 1 1 calc R U . . .
O4A O 0.5020(7) 0.3342(4) 0.0765(8) 0.0733(19) Uani 0.707(14) 1 d D U P A 1
C13A C 0.4705(8) 0.2587(6) 0.1027(7) 0.095(3) Uani 0.707(14) 1 d D U P A 1
H13A H 0.4135 0.2670 0.1146 0.114 Uiso 0.707(14) 1 calc R U P A 1
H13B H 0.5001 0.2407 0.1493 0.114 Uiso 0.707(14) 1 calc R U P A 1
C14A C 0.4771(7) 0.1932(6) 0.0447(6) 0.084(3) Uani 0.707(14) 1 d D U P A 1
H14A H 0.4334 0.1974 0.0057 0.101 Uiso 0.707(14) 1 calc R U P A 1
H14B H 0.4780 0.1350 0.0664 0.101 Uiso 0.707(14) 1 calc R U P A 1
C15A C 0.5604(10) 0.2190(9) 0.0132(12) 0.156(7) Uani 0.707(14) 1 d D U P A 1
H15A H 0.6042 0.1863 0.0388 0.188 Uiso 0.707(14) 1 calc R U P A 1
H15B H 0.5615 0.2079 -0.0417 0.188 Uiso 0.707(14) 1 calc R U P A 1
C16A C 0.5688(8) 0.3077(7) 0.0284(8) 0.099(4) Uani 0.707(14) 1 d D U P A 1
H16A H 0.5668 0.3404 -0.0194 0.119 Uiso 0.707(14) 1 calc R U P A 1
H16B H 0.6210 0.3189 0.0547 0.119 Uiso 0.707(14) 1 calc R U P A 1
O4B O 0.4928(18) 0.3303(9) 0.0890(19) 0.0733(19) Uani 0.293(14) 1 d D U P A 2
C13B C 0.4538(15) 0.2625(16) 0.0512(17) 0.099(7) Uani 0.293(14) 1 d D U P A 2
H13C H 0.4021 0.2838 0.0296 0.118 Uiso 0.293(14) 1 calc R U P A 2
H13D H 0.4415 0.2181 0.0888 0.118 Uiso 0.293(14) 1 calc R U P A 2
C14B C 0.497(2) 0.222(3) -0.009(2) 0.148(14) Uani 0.293(14) 1 d D U P A 2
H14C H 0.4706 0.2313 -0.0591 0.178 Uiso 0.293(14) 1 calc R U P A 2
H14D H 0.5055 0.1604 -0.0002 0.178 Uiso 0.293(14) 1 calc R U P A 2
C15B C 0.577(2) 0.273(3) 0.000(2) 0.153(14) Uani 0.293(14) 1 d D U P A 2
H15C H 0.6232 0.2349 -0.0062 0.184 Uiso 0.293(14) 1 calc R U P A 2
H15D H 0.5785 0.3191 -0.0383 0.184 Uiso 0.293(14) 1 calc R U P A 2
C16B C 0.5768(17) 0.308(3) 0.075(2) 0.169(14) Uani 0.293(14) 1 d D U P A 2
H16C H 0.6111 0.3599 0.0789 0.202 Uiso 0.293(14) 1 calc R U P A 2
H16D H 0.5970 0.2660 0.1127 0.202 Uiso 0.293(14) 1 calc R U P A 2
Cu2 Cu 0.10388(3) 0.50224(3) 0.48736(3) 0.03724(14) Uani 1 1 d D . . . .
N11 N 0.1757(2) 0.4183(2) 0.4444(2) 0.0395(8) Uani 1 1 d . . . . .
N12 N 0.1900(2) 0.5647(2) 0.5405(2) 0.0451(9) Uani 1 1 d . . . . .
O11 O 0.2907(2) 0.3514(3) 0.4240(3) 0.0784(13) Uani 1 1 d . . . . .
O12 O 0.3142(2) 0.5899(3) 0.5850(3) 0.0868(15) Uani 1 1 d . . . . .
O13 O -0.00390(18) 0.45982(18) 0.47359(17) 0.0424(7) Uani 1 1 d . . . . .
C21A C 0.3046(4) 0.4662(5) 0.5089(5) 0.044(3) Uani 0.70(2) 1 d . . P B 3
H21A H 0.3245 0.4283 0.5508 0.053 Uiso 0.70(2) 1 calc R U P B 3
C22A C 0.3763(6) 0.4989(7) 0.4647(7) 0.054(2) Uani 0.70(2) 1 d . . P B 3
H22A H 0.3567 0.5346 0.4226 0.081 Uiso 0.70(2) 1 calc R U P B 3
H22B H 0.4060 0.4502 0.4452 0.081 Uiso 0.70(2) 1 calc R U P B 3
H22C H 0.4117 0.5328 0.4983 0.081 Uiso 0.70(2) 1 calc R U P B 3
C21B C 0.3019(10) 0.5051(16) 0.4680(13) 0.056(7) Uani 0.30(2) 1 d . . P B 4
H21B H 0.3038 0.5441 0.4235 0.067 Uiso 0.30(2) 1 calc R U P B 4
C22B C 0.3823(16) 0.474(2) 0.5004(18) 0.075(9) Uani 0.30(2) 1 d . . P B 4
H22D H 0.4124 0.5231 0.5215 0.113 Uiso 0.30(2) 1 calc R U P B 4
H22E H 0.4127 0.4480 0.4603 0.113 Uiso 0.30(2) 1 calc R U P B 4
H22F H 0.3736 0.4324 0.5402 0.113 Uiso 0.30(2) 1 calc R U P B 4
C23 C 0.2510(3) 0.4155(4) 0.4549(3) 0.0616(14) Uani 1 1 d . . . . .
C24 C 0.2326(3) 0.3022(3) 0.3802(3) 0.0518(12) Uani 1 1 d . . . . .
H24A H 0.2353 0.2411 0.3943 0.062 Uiso 1 1 calc R U . . .
H24B H 0.2419 0.3076 0.3256 0.062 Uiso 1 1 calc R U . . .
C25 C 0.1509(3) 0.3409(3) 0.3996(3) 0.0419(10) Uani 1 1 d . . . . .
C26 C 0.1030(3) 0.3678(4) 0.3297(3) 0.0561(12) Uani 1 1 d . . . . .
H26A H 0.0537 0.3964 0.3445 0.084 Uiso 1 1 calc R U . . .
H26B H 0.0893 0.3173 0.2993 0.084 Uiso 1 1 calc R U . . .
H26C H 0.1349 0.4072 0.3002 0.084 Uiso 1 1 calc R U . . .
C27 C 0.1038(3) 0.2817(3) 0.4502(3) 0.0571(13) Uani 1 1 d . . . . .
H27A H 0.1377 0.2651 0.4940 0.086 Uiso 1 1 calc R U . . .
H27B H 0.0875 0.2305 0.4218 0.086 Uiso 1 1 calc R U . . .
H27C H 0.0561 0.3115 0.4672 0.086 Uiso 1 1 calc R U . . .
C28 C 0.2637(3) 0.5441(4) 0.5416(3) 0.0640(15) Uani 1 1 d . . . . .
C29 C 0.2680(3) 0.6583(4) 0.6172(4) 0.0679(16) Uani 1 1 d . . . . .
H29A H 0.2832 0.7142 0.5958 0.082 Uiso 1 1 calc R U . . .
H29B H 0.2765 0.6603 0.6726 0.082 Uiso 1 1 calc R U . . .
C30 C 0.1809(3) 0.6366(3) 0.5956(3) 0.0546(12) Uani 1 1 d . . . . .
C31 C 0.1376(4) 0.7107(4) 0.5575(5) 0.088(2) Uani 1 1 d . . . . .
H31A H 0.1681 0.7301 0.5145 0.132 Uiso 1 1 calc R U . . .
H31B H 0.1326 0.7576 0.5935 0.132 Uiso 1 1 calc R U . . .
H31C H 0.0841 0.6923 0.5398 0.132 Uiso 1 1 calc R U . . .
C32 C 0.1375(4) 0.6015(4) 0.6633(3) 0.0767(19) Uani 1 1 d . . . . .
H32A H 0.0827 0.5852 0.6475 0.115 Uiso 1 1 calc R U . . .
H32B H 0.1357 0.6454 0.7025 0.115 Uiso 1 1 calc R U . . .
H32C H 0.1661 0.5513 0.6832 0.115 Uiso 1 1 calc R U . . .
O14A O 0.092(2) 0.587(4) 0.384(3) 0.068(12) Uani 0.25(2) 1 d D U P C 5
C33A C 0.1622(19) 0.627(2) 0.356(2) 0.062(9) Uani 0.25(2) 1 d D U P C 5
H33A H 0.1872 0.5890 0.3188 0.074 Uiso 0.25(2) 1 calc R U P C 5
H33B H 0.2016 0.6371 0.3981 0.074 Uiso 0.25(2) 1 calc R U P C 5
C34A C 0.1366(15) 0.709(2) 0.320(2) 0.085(10) Uani 0.25(2) 1 d D U P C 5
H34A H 0.1387 0.7571 0.3568 0.102 Uiso 0.25(2) 1 calc R U P C 5
H34B H 0.1694 0.7236 0.2766 0.102 Uiso 0.25(2) 1 calc R U P C 5
C35A C 0.0524(19) 0.687(3) 0.296(3) 0.077(10) Uani 0.25(2) 1 d D U P C 5
H35A H 0.0498 0.6747 0.2416 0.093 Uiso 0.25(2) 1 calc R U P C 5
H35B H 0.0171 0.7367 0.3054 0.093 Uiso 0.25(2) 1 calc R U P C 5
C36A C 0.0225(18) 0.611(3) 0.339(2) 0.066(10) Uani 0.25(2) 1 d D U P C 5
H36A H -0.0228 0.6263 0.3707 0.079 Uiso 0.25(2) 1 calc R U P C 5
H36B H 0.0057 0.5642 0.3041 0.079 Uiso 0.25(2) 1 calc R U P C 5
O14B O 0.0931(7) 0.5898(12) 0.3852(8) 0.058(4) Uani 0.75(2) 1 d D U P C 6
C33B C 0.1549(7) 0.6126(8) 0.3348(7) 0.062(3) Uani 0.75(2) 1 d D U P C 6
H33C H 0.1854 0.5613 0.3202 0.074 Uiso 0.75(2) 1 calc R U P C 6
H33D H 0.1925 0.6539 0.3591 0.074 Uiso 0.75(2) 1 calc R U P C 6
C34B C 0.1140(8) 0.6513(12) 0.2680(7) 0.124(7) Uani 0.75(2) 1 d D U P C 6
H34C H 0.1131 0.6105 0.2253 0.149 Uiso 0.75(2) 1 calc R U P C 6
H34D H 0.1428 0.7034 0.2527 0.149 Uiso 0.75(2) 1 calc R U P C 6
C35B C 0.0307(9) 0.6731(13) 0.2883(9) 0.103(5) Uani 0.75(2) 1 d D U P C 6
H35C H 0.0249 0.7355 0.2951 0.123 Uiso 0.75(2) 1 calc R U P C 6
H35D H -0.0082 0.6539 0.2485 0.123 Uiso 0.75(2) 1 calc R U P C 6
C36B C 0.0176(7) 0.6274(10) 0.3603(7) 0.067(4) Uani 0.75(2) 1 d D U P C 6
H36C H -0.0013 0.6677 0.3987 0.080 Uiso 0.75(2) 1 calc R U P C 6
H36D H -0.0234 0.5823 0.3524 0.080 Uiso 0.75(2) 1 calc R U P C 6
Cl1 Cl 0.20400(8) 0.31679(8) 0.68025(7) 0.0524(3) Uani 1 1 d . . . . .
O21 O 0.2086(4) 0.3843(3) 0.6300(3) 0.117(2) Uani 1 1 d . . . . .
O22 O 0.2791(2) 0.2737(3) 0.6912(3) 0.0822(13) Uani 1 1 d . . . . .
O23 O 0.1442(2) 0.2580(2) 0.6543(2) 0.0635(10) Uani 1 1 d . . . . .
O24 O 0.1835(3) 0.3497(4) 0.7519(3) 0.1046(17) Uani 1 1 d . . . . .
Cl2A Cl 0.3476(3) 0.6848(4) 0.2576(4) 0.0763(14) Uani 0.681(10) 1 d D U P D 7
O31A O 0.4108(7) 0.7038(11) 0.2114(9) 0.173(6) Uani 0.681(10) 1 d D U P D 7
O32A O 0.3668(7) 0.6254(6) 0.3118(7) 0.141(4) Uani 0.681(10) 1 d D U P D 7
O33A O 0.2827(5) 0.6588(6) 0.2109(4) 0.095(3) Uani 0.681(10) 1 d D U P D 7
O34A O 0.3195(7) 0.7554(5) 0.2915(6) 0.102(3) Uani 0.681(10) 1 d D U P D 7
Cl2B Cl 0.3714(6) 0.6842(7) 0.2517(7) 0.061(2) Uani 0.319(10) 1 d D U P D 8
O31B O 0.3941(9) 0.6874(10) 0.1734(8) 0.073(4) Uani 0.319(10) 1 d D U P D 8
O32B O 0.4426(9) 0.6672(11) 0.2946(9) 0.096(5) Uani 0.319(10) 1 d D U P D 8
O33B O 0.3269(10) 0.6107(7) 0.2585(11) 0.088(5) Uani 0.319(10) 1 d D U P D 8
O34B O 0.3595(11) 0.7673(8) 0.2707(11) 0.071(4) Uani 0.319(10) 1 d D U P D 8
O41A O 0.0214(16) 0.4989(19) 0.1165(14) 0.239(16) Uani 0.43(2) 1 d D U P E 9
C41A C 0.023(2) 0.417(3) 0.075(3) 0.253(18) Uani 0.43(2) 1 d D U P E 9
H41A H 0.0330 0.4265 0.0212 0.304 Uiso 0.43(2) 1 calc R U P E 9
H41B H 0.0651 0.3789 0.0967 0.304 Uiso 0.43(2) 1 calc R U P E 9
C42A C -0.057(3) 0.378(3) 0.083(5) 0.45(4) Uani 0.43(2) 1 d D U P E 9
H42A H -0.0540 0.3315 0.1215 0.545 Uiso 0.43(2) 1 calc R U P E 9
H42B H -0.0765 0.3528 0.0347 0.545 Uiso 0.43(2) 1 calc R U P E 9
C43A C -0.1129(18) 0.448(4) 0.108(2) 0.44(4) Uani 0.43(2) 1 d D U P E 9
H43A H -0.1447 0.4712 0.0645 0.532 Uiso 0.43(2) 1 calc R U P E 9
H43B H -0.1498 0.4268 0.1462 0.532 Uiso 0.43(2) 1 calc R U P E 9
C44A C -0.0569(19) 0.514(3) 0.141(3) 0.27(2) Uani 0.43(2) 1 d D U P E 9
H44A H -0.0748 0.5716 0.1247 0.321 Uiso 0.43(2) 1 calc R U P E 9
H44B H -0.0572 0.5116 0.1966 0.321 Uiso 0.43(2) 1 calc R U P E 9
O41B O 0.0512(7) 0.4884(7) 0.0868(10) 0.114(5) Uani 0.57(2) 1 d D U P E 10
C41B C 0.0107(10) 0.4040(9) 0.1030(14) 0.152(12) Uani 0.57(2) 1 d D U P E 10
H41C H 0.0142 0.3652 0.0592 0.183 Uiso 0.57(2) 1 calc R U P E 10
H41D H 0.0369 0.3761 0.1475 0.183 Uiso 0.57(2) 1 calc R U P E 10
C42B C -0.0728(10) 0.4232(11) 0.1175(17) 0.155(9) Uani 0.57(2) 1 d D U P E 10
H42C H -0.0871 0.3988 0.1667 0.187 Uiso 0.57(2) 1 calc R U P E 10
H42D H -0.1081 0.3972 0.0778 0.187 Uiso 0.57(2) 1 calc R U P E 10
C43B C -0.0848(9) 0.5190(9) 0.1183(11) 0.099(5) Uani 0.57(2) 1 d D U P E 10
H43C H -0.1270 0.5365 0.0808 0.119 Uiso 0.57(2) 1 calc R U P E 10
H43D H -0.0996 0.5391 0.1688 0.119 Uiso 0.57(2) 1 calc R U P E 10
C44B C -0.0041(10) 0.5532(11) 0.0978(12) 0.140(7) Uani 0.57(2) 1 d D U P E 10
H44C H -0.0102 0.5876 0.0512 0.168 Uiso 0.57(2) 1 calc R U P E 10
H44D H 0.0165 0.5914 0.1386 0.168 Uiso 0.57(2) 1 calc R U P E 10
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O3 Cu1 O3 48.78(15) . 3_665
O3 Cu1 N2 105.38(14) . .
O3 Cu1 N2 152.73(14) 3_665 .
O3 Cu1 N1 157.01(14) . .
O3 Cu1 N1 109.49(14) 3_665 .
N2 Cu1 N1 94.36(15) . .
O3 Cu1 O4A 91.4(3) . .
O3 Cu1 O4A 90.0(4) 3_665 .
N2 Cu1 O4A 100.5(4) . .
N1 Cu1 O4A 96.5(3) . .
O3 Cu1 O4B 98.2(7) . .
O3 Cu1 O4B 95.2(9) 3_665 .
N2 Cu1 O4B 97.6(9) . .
N1 Cu1 O4B 90.5(7) . .
C3 N1 C5 108.6(3) . .
C3 N1 Cu1 123.0(3) . .
C5 N1 Cu1 128.3(3) . .
C8 N2 C10 108.5(4) . .
C8 N2 Cu1 124.3(3) . .
C10 N2 Cu1 127.2(3) . .
C3 O1 C4 106.8(3) . .
C8 O2 C9 106.0(4) . .
O3 O3 Cu1 65.71(19) 3_665 .
O3 O3 Cu1 65.51(19) 3_665 3_665
Cu1 O3 Cu1 131.22(15) . 3_665
C8 C1 C3 114.9(4) . .
C8 C1 C2 109.2(4) . .
C3 C1 C2 110.2(4) . .
N1 C3 O1 117.4(4) . .
N1 C3 C1 128.2(4) . .
O1 C3 C1 114.3(4) . .
O1 C4 C5 105.7(3) . .
N1 C5 C6 109.3(4) . .
N1 C5 C7 109.6(4) . .
C6 C5 C7 112.0(4) . .
N1 C5 C4 101.3(3) . .
C6 C5 C4 111.9(4) . .
C7 C5 C4 112.2(4) . .
N2 C8 O2 117.8(4) . .
N2 C8 C1 127.8(4) . .
O2 C8 C1 114.4(4) . .
O2 C9 C10 105.1(4) . .
N2 C10 C11 109.2(4) . .
N2 C10 C12 110.1(4) . .
C11 C10 C12 111.8(4) . .
N2 C10 C9 101.8(4) . .
C11 C10 C9 111.7(5) . .
C12 C10 C9 111.6(4) . .
C13A O4A C16A 104.9(7) . .
C13A O4A Cu1 134.0(7) . .
C16A O4A Cu1 121.1(7) . .
O4A C13A C14A 109.0(9) . .
C13A C14A C15A 99.2(8) . .
C16A C15A C14A 105.5(9) . .
C15A C16A O4A 108.1(8) . .
C13B O4B C16B 100.0(16) . .
C13B O4B Cu1 133(2) . .
C16B O4B Cu1 113(2) . .
O4B C13B C14B 116.2(17) . .
C13B C14B C15B 98.8(16) . .
C16B C15B C14B 105.3(19) . .
C15B C16B O4B 106(2) . .
O13 Cu2 O13 48.20(14) 3_566 .
O13 Cu2 N11 154.34(14) 3_566 .
O13 Cu2 N11 107.60(13) . .
O13 Cu2 N12 107.74(14) 3_566 .
O13 Cu2 N12 154.48(14) . .
N11 Cu2 N12 94.23(15) . .
O13 Cu2 O14A 93.3(13) 3_566 .
O13 Cu2 O14A 92.5(10) . .
N11 Cu2 O14A 96.7(17) . .
N12 Cu2 O14A 98.0(14) . .
O13 Cu2 O14B 93.2(5) 3_566 .
O13 Cu2 O14B 93.4(3) . .
N11 Cu2 O14B 97.3(6) . .
N12 Cu2 O14B 96.8(4) . .
C23 N11 C25 107.7(4) . .
C23 N11 Cu2 126.0(3) . .
C25 N11 Cu2 126.1(3) . .
C28 N12 C30 107.5(4) . .
C28 N12 Cu2 125.2(3) . .
C30 N12 Cu2 126.8(3) . .
C23 O11 C24 106.8(4) . .
C28 O12 C29 106.9(4) . .
O13 O13 Cu2 65.95(19) 3_566 3_566
O13 O13 Cu2 65.85(19) 3_566 .
Cu2 O13 Cu2 131.80(14) 3_566 .
C23 C21A C28 113.5(5) . .
C23 C21A C22A 107.8(8) . .
C28 C21A C22A 107.1(7) . .
C22B C21B C28 100.6(18) . .
C22B C21B C23 103(2) . .
C28 C21B C23 102.8(12) . .
N11 C23 O11 118.2(5) . .
N11 C23 C21A 129.6(5) . .
O11 C23 C21A 111.4(5) . .
N11 C23 C21B 119.6(9) . .
O11 C23 C21B 115.9(7) . .
O11 C24 C25 104.6(4) . .
N11 C25 C26 109.7(4) . .
N11 C25 C27 108.5(4) . .
C26 C25 C27 112.5(4) . .
N11 C25 C24 101.9(3) . .
C26 C25 C24 111.9(4) . .
C27 C25 C24 111.7(4) . .
N12 C28 O12 117.7(5) . .
N12 C28 C21A 130.1(5) . .
O12 C28 C21A 111.6(5) . .
N12 C28 C21B 119.9(9) . .
O12 C28 C21B 114.6(8) . .
O12 C29 C30 104.6(4) . .
N12 C30 C31 109.9(5) . .
N12 C30 C32 107.7(4) . .
C31 C30 C32 113.3(5) . .
N12 C30 C29 102.2(4) . .
C31 C30 C29 112.1(5) . .
C32 C30 C29 111.0(5) . .
C33A O14A C36A 111(2) . .
C33A O14A Cu2 118.6(19) . .
C36A O14A Cu2 131(2) . .
O14A C33A C34A 107(3) . .
C35A C34A C33A 100(2) . .
C34A C35A C36A 111(3) . .
O14A C36A C35A 102(3) . .
C33B O14B C36B 110.3(8) . .
C33B O14B Cu2 127.5(9) . .
C36B O14B Cu2 122.2(8) . .
O14B C33B C34B 106.3(8) . .
C33B C34B C35B 108.0(10) . .
C36B C35B C34B 105.3(10) . .
O14B C36B C35B 107.8(10) . .
O21 Cl1 O23 109.8(3) . .
O21 Cl1 O24 108.6(4) . .
O23 Cl1 O24 109.6(3) . .
O21 Cl1 O22 112.2(4) . .
O23 Cl1 O22 109.9(2) . .
O24 Cl1 O22 106.7(3) . .
O34A Cl2A O32A 108.7(8) . .
O34A Cl2A O31A 111.7(9) . .
O32A Cl2A O31A 113.3(10) . .
O34A Cl2A O33A 103.2(7) . .
O32A Cl2A O33A 112.0(7) . .
O31A Cl2A O33A 107.4(8) . .
O34B Cl2B O33B 133.8(12) . .
O34B Cl2B O32B 100.1(11) . .
O33B Cl2B O32B 104.0(13) . .
O34B Cl2B O31B 104.4(12) . .
O33B Cl2B O31B 105.7(12) . .
O32B Cl2B O31B 106.2(11) . .
C44A O41A C41A 109.1(19) . .
C42A C41A O41A 106(2) . .
C41A C42A C43A 107(2) . .
C44A C43A C42A 103(2) . .
O41A C44A C43A 110(2) . .
C44B O41B C41B 107.9(13) . .
C42B C41B O41B 106.8(13) . .
C41B C42B C43B 109.5(14) . .
C44B C43B C42B 103.3(14) . .
O41B C44B C43B 112.2(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.916(3) .
Cu1 O3 1.919(3) 3_665
Cu1 N2 1.942(4) .
Cu1 N1 1.959(3) .
Cu1 O4A 2.328(6) .
Cu1 O4B 2.341(15) .
N1 C3 1.282(5) .
N1 C5 1.501(6) .
N2 C8 1.274(6) .
N2 C10 1.495(6) .
O1 C3 1.330(5) .
O1 C4 1.450(6) .
O2 C8 1.337(5) .
O2 C9 1.464(6) .
O3 O3 1.583(6) 3_665
O3 Cu1 1.919(3) 3_665
C1 C8 1.483(6) .
C1 C3 1.490(6) .
C1 C2 1.539(7) .
C4 C5 1.544(6) .
C5 C6 1.509(7) .
C5 C7 1.521(7) .
C9 C10 1.537(7) .
C10 C11 1.516(7) .
C10 C12 1.519(7) .
O4A C13A 1.382(10) .
O4A C16A 1.488(11) .
C13A C14A 1.460(11) .
C14A C15A 1.571(12) .
C15A C16A 1.421(12) .
O4B C13B 1.405(14) .
O4B C16B 1.472(14) .
C13B C14B 1.458(15) .
C14B C15B 1.546(15) .
C15B C16B 1.452(15) .
Cu2 O13 1.924(3) 3_566
Cu2 O13 1.926(3) .
Cu2 N11 1.953(3) .
Cu2 N12 1.955(4) .
Cu2 O14A 2.272(15) .
Cu2 O14B 2.275(6) .
N11 C23 1.265(6) .
N11 C25 1.501(5) .
N12 C28 1.271(6) .
N12 C30 1.503(6) .
O11 C23 1.331(6) .
O11 C24 1.445(6) .
O12 C28 1.331(6) .
O12 C29 1.449(7) .
O13 O13 1.572(5) 3_566
O13 Cu2 1.924(3) 3_566
C21A C23 1.513(8) .
C21A C28 1.524(9) .
C21A C22A 1.541(14) .
C21B C22B 1.52(4) .
C21B C28 1.597(19) .
C21B C23 1.65(2) .
C24 C25 1.543(6) .
C25 C26 1.511(7) .
C25 C27 1.527(7) .
C29 C30 1.529(7) .
C30 C31 1.514(8) .
C30 C32 1.527(8) .
O14A C33A 1.430(19) .
O14A C36A 1.430(19) .
C33A C34A 1.501(19) .
C34A C35A 1.496(19) .
C35A C36A 1.508(19) .
O14B C33B 1.435(12) .
O14B C36B 1.446(12) .
C33B C34B 1.477(12) .
C34B C35B 1.489(14) .
C35B C36B 1.488(13) .
Cl1 O21 1.387(5) .
Cl1 O23 1.422(4) .
Cl1 O24 1.425(5) .
Cl1 O22 1.432(4) .
Cl2A O34A 1.350(8) .
Cl2A O32A 1.369(9) .
Cl2A O31A 1.392(10) .
Cl2A O33A 1.401(9) .
Cl2B O34B 1.361(12) .
Cl2B O33B 1.378(13) .
Cl2B O32B 1.414(14) .
Cl2B O31B 1.455(14) .
O41A C44A 1.411(15) .
O41A C41A 1.484(15) .
C41A C42A 1.476(16) .
C42A C43A 1.519(16) .
C43A C44A 1.499(16) .
O41B C44B 1.391(14) .
O41B C41B 1.517(13) .
C41B C42B 1.458(14) .
C42B C43B 1.514(14) .
C43B C44B 1.507(14) .
