#------------------------------------------------------------------------------
#$Date: 2022-08-03 00:52:29 +0300 (Wed, 03 Aug 2022) $
#$Revision: 277040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/04/7130457.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_7130457
loop_
_publ_author_name
'Ghosh, Pritam'
'Ruan, Guilin'
'Fridman, Natalia'
'Maayan, Galia'
_publ_section_title
;
 Amide Bond Hydrolysis of Peptoids
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02717H
_journal_year                    2022
_chemical_formula_moiety
'2(C46 H66 Cu2 N12 O13), 8(Cl O4), 3(C2 H3 N), O'
_chemical_formula_sum            'C98 H141 Cl8 Cu4 N27 O59'
_chemical_formula_weight         3179.19
_chemical_name_common            'Galia77b (Pritam)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-29 deposited with the CCDC.	2022-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.575(3)
_cell_length_b                   25.656(3)
_cell_length_c                   21.546(4)
_cell_measurement_reflns_used    11534
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.079
_cell_measurement_theta_min      1.506
_cell_volume                     13032(3)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1197
_diffrn_reflns_av_unetI/netI     0.1243
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68495
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.079
_diffrn_reflns_theta_max         25.079
_diffrn_reflns_theta_min         1.506
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       needle
_exptl_crystal_F_000             6568
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         11534
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0858P)²+55.1355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.2075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8247
_reflns_number_total             11534
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02717h2.cif
_cod_data_source_block           Galia77b
_cod_database_code               7130457
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.898
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 0.26929(4) 0.67288(3) 0.42988(4) 0.0222(2) Uani 1 1 d . U . . .
Cu2 Cu 0.42252(4) 0.65251(3) 0.55053(4) 0.0183(2) Uani 1 1 d . U . . .
O1 O 0.1894(2) 0.6792(2) 0.3582(2) 0.0328(13) Uani 1 1 d . U . . .
O2 O 0.2221(2) 0.63218(18) 0.4876(2) 0.0228(11) Uani 1 1 d . U . . .
O3 O 0.0708(3) 0.6737(3) 0.5492(3) 0.0499(17) Uani 1 1 d . U . . .
H3 H 0.038128 0.665246 0.537371 0.075 Uiso 1 1 calc R U . . .
O4 O 0.2800(2) 0.60562(18) 0.6189(2) 0.0219(11) Uani 1 1 d . U . . .
O5 O 0.1563(3) 0.4227(2) 0.6825(3) 0.0419(15) Uani 1 1 d . U . . .
O6 O 0.3732(2) 0.53919(18) 0.5774(2) 0.0231(11) Uani 1 1 d . U . . .
O7 O 0.51480(19) 0.63509(18) 0.5924(2) 0.0197(11) Uani 1 1 d . U . . .
O8 O 0.42517(19) 0.72387(17) 0.5858(2) 0.0190(10) Uani 1 1 d . U . . .
O9 O 0.2546(2) 0.7311(2) 0.6669(2) 0.0307(13) Uani 1 1 d . U . . .
H9 H 0.256318 0.708768 0.695409 0.046 Uiso 1 1 calc R U . . .
O10 O 0.3129(2) 0.78218(19) 0.5427(2) 0.0226(11) Uani 1 1 d . U . . .
O11 O 0.4598(2) 0.8485(2) 0.4787(3) 0.0328(13) Uani 1 1 d . U . . .
O12 O 0.3202(2) 0.78649(19) 0.4076(2) 0.0256(12) Uani 1 1 d . U . . .
O13 O 0.3259(2) 0.67584(19) 0.5307(2) 0.0241(11) Uani 1 1 d . U . . .
H13A H 0.319854 0.710115 0.537759 0.036 Uiso 1 1 d R U . . .
H13B H 0.302554 0.660346 0.558344 0.036 Uiso 1 1 d R U . . .
N1 N 0.3225(2) 0.7063(2) 0.3676(3) 0.0210(13) Uani 1 1 d . U . . .
N2 N 0.2986(3) 0.6093(2) 0.3908(3) 0.0266(14) Uani 1 1 d . U . . .
N3 N 0.2271(2) 0.7335(2) 0.4653(3) 0.0187(13) Uani 1 1 d . U . . .
H3A H 0.255507 0.760701 0.476957 0.022 Uiso 1 1 calc R U . . .
N4 N 0.1772(2) 0.6358(2) 0.5792(3) 0.0196(13) Uani 1 1 d . U . . .
N5 N 0.2569(3) 0.5204(2) 0.6307(3) 0.0231(14) Uani 1 1 d . U . . .
N6 N 0.1912(3) 0.4923(3) 0.7327(3) 0.0417(19) Uani 1 1 d . U . . .
H6A H 0.173567 0.484484 0.767476 0.050 Uiso 1 1 calc R U . . .
H6B H 0.212794 0.520284 0.730802 0.050 Uiso 1 1 calc R U . . .
N7 N 0.4022(2) 0.6334(2) 0.6378(3) 0.0193(13) Uani 1 1 d . U . . .
H7 H 0.369625 0.608560 0.636107 0.023 Uiso 1 1 calc R U . . .
N8 N 0.4223(2) 0.5829(2) 0.5054(3) 0.0179(12) Uani 1 1 d . U . . .
N9 N 0.4493(2) 0.6766(2) 0.4690(3) 0.0201(13) Uani 1 1 d . U . . .
N10 N 0.3725(2) 0.7728(2) 0.6500(3) 0.0167(12) Uani 1 1 d . U . . .
N11 N 0.3484(2) 0.8616(2) 0.5180(3) 0.0196(13) Uani 1 1 d . U . . .
N12 N 0.4885(3) 0.9238(3) 0.5203(4) 0.072(3) Uani 1 1 d . U . . .
H12A H 0.523925 0.918885 0.508767 0.086 Uiso 1 1 calc R U . . .
H12B H 0.479032 0.952117 0.540795 0.086 Uiso 1 1 calc R U . . .
C0AA C 0.3125(3) 0.5070(3) 0.6562(3) 0.0253(17) Uani 1 1 d . U . . .
H0AA H 0.308091 0.477947 0.686071 0.030 Uiso 1 1 calc R U . . .
H0AB H 0.327754 0.537368 0.679108 0.030 Uiso 1 1 calc R U . . .
C1 C 0.1607(4) 0.6314(3) 0.3419(4) 0.048(2) Uani 1 1 d . U . . .
H1A H 0.185500 0.610130 0.315650 0.072 Uiso 1 1 calc R U . . .
H1B H 0.125764 0.639605 0.319227 0.072 Uiso 1 1 calc R U . . .
H1C H 0.151268 0.612067 0.379749 0.072 Uiso 1 1 calc R U . . .
C2 C 0.1522(3) 0.7146(3) 0.3890(4) 0.034(2) Uani 1 1 d . U . . .
H2A H 0.130292 0.696133 0.421548 0.041 Uiso 1 1 calc R U . . .
H2B H 0.125181 0.730007 0.359041 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1885(3) 0.7565(3) 0.4177(3) 0.0250(17) Uani 1 1 d . U . . .
H3B H 0.211189 0.773736 0.384994 0.030 Uiso 1 1 calc R U . . .
H3C H 0.163905 0.783077 0.437303 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2872(3) 0.5598(3) 0.4093(4) 0.0322(19) Uani 1 1 d . U . . .
H4 H 0.265197 0.554325 0.445674 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3069(3) 0.5167(3) 0.3763(4) 0.0320(19) Uani 1 1 d . U . . .
H5 H 0.298237 0.482363 0.389655 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3387(3) 0.5248(3) 0.3246(4) 0.0325(19) Uani 1 1 d . U . . .
H6 H 0.353145 0.495881 0.302025 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3501(3) 0.5748(3) 0.3048(4) 0.0283(18) Uani 1 1 d . U . . .
H7A H 0.372316 0.580482 0.268669 0.034 Uiso 1 1 calc R U . . .
C8 C 0.3289(3) 0.6167(3) 0.3382(3) 0.0219(16) Uani 1 1 d . U . . .
C9 C 0.3393(3) 0.6720(3) 0.3229(3) 0.0211(15) Uani 1 1 d . U . . .
C10 C 0.3636(3) 0.6879(3) 0.2681(3) 0.0239(17) Uani 1 1 d . U . . .
H10 H 0.374188 0.663233 0.237342 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3724(3) 0.7403(3) 0.2586(4) 0.0283(18) Uani 1 1 d . U . . .
H11 H 0.387872 0.751956 0.220382 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3590(3) 0.7760(3) 0.3040(3) 0.0243(17) Uani 1 1 d . U . . .
H12 H 0.366255 0.812122 0.298532 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3341(3) 0.7568(3) 0.3590(3) 0.0216(16) Uani 1 1 d . U . . .
C14 C 0.1983(3) 0.6587(3) 0.5286(3) 0.0181(15) Uani 1 1 d . U . . .
C15 C 0.1971(3) 0.7173(3) 0.5227(3) 0.0182(15) Uani 1 1 d . U . . .
H15A H 0.157248 0.729539 0.521235 0.022 Uiso 1 1 calc R U . . .
H15B H 0.215577 0.733325 0.559271 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3334(3) 0.8422(3) 0.4049(3) 0.0224(16) Uani 1 1 d . U . . .
H18A H 0.315123 0.858166 0.368196 0.027 Uiso 1 1 calc R U . . .
H18B H 0.374872 0.847386 0.401686 0.027 Uiso 1 1 calc R U . . .
C19 C 0.3111(3) 0.8670(3) 0.4638(3) 0.0215(16) Uani 1 1 d . U . . .
H19A H 0.304764 0.904525 0.455847 0.026 Uiso 1 1 calc R U . . .
H19B H 0.273927 0.851183 0.473787 0.026 Uiso 1 1 calc R U . . .
C20 C 0.3904(3) 0.9021(3) 0.5292(4) 0.0255(17) Uani 1 1 d . U . . .
H20A H 0.391946 0.909324 0.574299 0.031 Uiso 1 1 calc R U . . .
H20B H 0.377948 0.934477 0.508188 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4495(3) 0.8884(3) 0.5068(4) 0.0323(19) Uani 1 1 d . U . . .
C22 C 0.3456(3) 0.8187(3) 0.5538(3) 0.0181(15) Uani 1 1 d . U . . .
C23 C 0.3834(3) 0.8177(3) 0.6114(3) 0.0188(15) Uani 1 1 d . U . . .
H23A H 0.423627 0.817384 0.598412 0.023 Uiso 1 1 calc R U . . .
H23B H 0.376808 0.849763 0.635930 0.023 Uiso 1 1 calc R U . . .
C24 C 0.3361(3) 0.7807(3) 0.7047(3) 0.0216(16) Uani 1 1 d . U . . .
H24A H 0.345845 0.814593 0.724034 0.026 Uiso 1 1 calc R U . . .
H24B H 0.344253 0.753027 0.735399 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2734(3) 0.7802(3) 0.6899(4) 0.0258(17) Uani 1 1 d . U . . .
H25A H 0.251794 0.788870 0.727954 0.031 Uiso 1 1 calc R U . . .
H25B H 0.265245 0.807413 0.658598 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3952(3) 0.7278(3) 0.6340(3) 0.0174(15) Uani 1 1 d . U . . .
C27 C 0.3836(3) 0.6798(3) 0.6716(3) 0.0236(16) Uani 1 1 d . U . . .
H27A H 0.403845 0.682077 0.711696 0.028 Uiso 1 1 calc R U . . .
H27B H 0.342413 0.677300 0.680279 0.028 Uiso 1 1 calc R U . . .
C28 C 0.4507(3) 0.6062(3) 0.6682(3) 0.0191(15) Uani 1 1 d . U . . .
H28A H 0.453799 0.570352 0.651417 0.023 Uiso 1 1 calc R U . . .
H28B H 0.443503 0.603580 0.713347 0.023 Uiso 1 1 calc R U . . .
C29 C 0.5054(3) 0.6346(3) 0.6574(3) 0.0213(16) Uani 1 1 d . U . . .
H29A H 0.502761 0.670680 0.673507 0.026 Uiso 1 1 calc R U . . .
H29B H 0.536941 0.616647 0.678882 0.026 Uiso 1 1 calc R U . . .
C30 C 0.5623(3) 0.6670(3) 0.5762(4) 0.035(2) Uani 1 1 d . U . . .
H30A H 0.567650 0.666320 0.531099 0.052 Uiso 1 1 calc R U . . .
H30B H 0.596458 0.653568 0.596618 0.052 Uiso 1 1 calc R U . . .
H30C H 0.555326 0.702856 0.589770 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1854(3) 0.4622(3) 0.6835(4) 0.0275(18) Uani 1 1 d . U . . .
C32 C 0.2171(3) 0.4770(3) 0.6242(3) 0.0250(17) Uani 1 1 d . U . . .
H32A H 0.238171 0.446072 0.609286 0.030 Uiso 1 1 calc R U . . .
H32B H 0.188817 0.486155 0.591990 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3542(3) 0.4912(3) 0.6065(4) 0.0247(17) Uani 1 1 d . U . . .
H34A H 0.386691 0.472343 0.624975 0.030 Uiso 1 1 calc R U . . .
H34B H 0.335708 0.468271 0.575600 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4048(3) 0.5358(3) 0.5249(3) 0.0201(15) Uani 1 1 d . U . . .
C36 C 0.4181(3) 0.4894(3) 0.4946(3) 0.0223(16) Uani 1 1 d . U . . .
H36 H 0.406900 0.456612 0.510867 0.027 Uiso 1 1 calc R U . . .
C37 C 0.4480(3) 0.4931(3) 0.4403(3) 0.0256(17) Uani 1 1 d . U . . .
H37 H 0.457571 0.462380 0.418089 0.031 Uiso 1 1 calc R U . . .
C38 C 0.4643(3) 0.5409(3) 0.4176(3) 0.0258(17) Uani 1 1 d . U . . .
H38 H 0.484660 0.543281 0.379678 0.031 Uiso 1 1 calc R U . . .
C39 C 0.4508(3) 0.5853(3) 0.4503(3) 0.0183(15) Uani 1 1 d . U . . .
C40 C 0.4628(3) 0.6387(3) 0.4288(3) 0.0211(15) Uani 1 1 d . U . . .
C41 C 0.4831(3) 0.6500(3) 0.3692(3) 0.0232(16) Uani 1 1 d . U . . .
H41 H 0.492802 0.622948 0.341073 0.028 Uiso 1 1 calc R U . . .
C42 C 0.4887(3) 0.7012(3) 0.3528(3) 0.0260(18) Uani 1 1 d . U . . .
H42 H 0.502634 0.709973 0.312747 0.031 Uiso 1 1 calc R U . . .
C43 C 0.4742(3) 0.7403(3) 0.3939(3) 0.0246(17) Uani 1 1 d . U . . .
H43 H 0.477203 0.775820 0.382083 0.029 Uiso 1 1 calc R U . . .
C44 C 0.4553(3) 0.7270(3) 0.4520(3) 0.0239(16) Uani 1 1 d . U . . .
H44 H 0.446243 0.753761 0.480880 0.029 Uiso 1 1 calc R U . . .
C45 C 0.2454(3) 0.5695(3) 0.6137(3) 0.0234(16) Uani 1 1 d . U . . .
C46 C 0.1856(3) 0.5805(3) 0.5876(4) 0.0250(17) Uani 1 1 d . U . . .
H46A H 0.181010 0.562437 0.547276 0.030 Uiso 1 1 calc R U . . .
H46B H 0.156661 0.566720 0.616547 0.030 Uiso 1 1 calc R U . . .
C47 C 0.1426(3) 0.6641(3) 0.6255(3) 0.0247(17) Uani 1 1 d . U . . .
H47A H 0.152207 0.701646 0.624806 0.030 Uiso 1 1 calc R U . . .
H47B H 0.150572 0.650484 0.667613 0.030 Uiso 1 1 calc R U . . .
C48 C 0.0792(3) 0.6566(4) 0.6100(4) 0.041(2) Uani 1 1 d . U . . .
H48A H 0.068640 0.619444 0.613866 0.049 Uiso 1 1 calc R U . . .
H48B H 0.055465 0.677163 0.638962 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl 0.29007(9) 0.37962(7) 0.29535(9) 0.0308(5) Uani 1 1 d . U . . .
O14 O 0.2432(3) 0.4080(3) 0.2686(3) 0.061(2) Uani 1 1 d . U . . .
O15 O 0.2823(2) 0.3251(2) 0.2816(2) 0.0316(13) Uani 1 1 d . U . . .
O16 O 0.2912(3) 0.3866(2) 0.3612(3) 0.0417(15) Uani 1 1 d . U . . .
O17 O 0.3423(2) 0.3980(2) 0.2681(3) 0.0379(14) Uani 1 1 d . U . . .
Cl2 Cl 0.14850(8) 0.84964(7) 0.59294(8) 0.0238(4) Uani 1 1 d . U . . .
O18 O 0.1881(3) 0.8415(2) 0.5440(3) 0.059(2) Uani 1 1 d . U . . .
O19 O 0.1300(2) 0.80037(19) 0.6173(2) 0.0320(13) Uani 1 1 d . U . . .
O20 O 0.1744(3) 0.8799(2) 0.6413(3) 0.0452(16) Uani 1 1 d . U . . .
O21 O 0.1004(2) 0.8776(2) 0.5690(3) 0.0383(14) Uani 1 1 d . U . . .
Cl3 Cl 0.500000 0.51435(10) 0.250000 0.0224(6) Uani 1 2 d S TU P . .
O22 O 0.5336(2) 0.48276(19) 0.2094(2) 0.0279(13) Uani 1 1 d . U . . .
O23 O 0.4636(3) 0.5472(3) 0.2140(3) 0.056(2) Uani 1 1 d . U . . .
Cl4 Cl 0.11651(12) 0.50443(11) 0.89225(14) 0.0677(8) Uani 1 1 d D U . . .
O24 O 0.1743(5) 0.5140(4) 0.8876(6) 0.0677(8) Uani 0.601(9) 1 d . U P A 1
O24A O 0.1714(8) 0.4997(7) 0.9496(9) 0.0677(8) Uani 0.399(9) 1 d . U P A 2
O25 O 0.1105(6) 0.4742(4) 0.9477(3) 0.0677(8) Uani 0.601(9) 1 d D U P A 1
O25A O 0.0807(9) 0.4803(7) 0.9402(9) 0.0677(8) Uani 0.399(9) 1 d . U P A 2
O26 O 0.0887(4) 0.5548(3) 0.8891(5) 0.102(3) Uani 1 1 d . U . . .
O27 O 0.1025(4) 0.4758(3) 0.8364(4) 0.107(3) Uani 1 1 d . U . . .
N14 N 0.0541(6) 0.5141(5) 0.6070(7) 0.136(4) Uani 1 1 d D U . . .
C51 C 0.028(3) 0.4425(11) 0.6914(15) 0.136(4) Uani 0.5 1 d D U P B 1
H51A H 0.026098 0.456096 0.733848 0.204 Uiso 0.5 1 calc R U P B 1
H51B H 0.056883 0.414999 0.689267 0.204 Uiso 0.5 1 calc R U P B 1
H51C H -0.008920 0.428041 0.679692 0.204 Uiso 0.5 1 calc R U P B 1
C51A C 0.040(3) 0.4377(11) 0.6878(16) 0.136(4) Uani 0.5 1 d D U P B 2
H51D H 0.078900 0.425817 0.697763 0.204 Uiso 0.5 1 calc R U P B 2
H51E H 0.020181 0.410122 0.665518 0.204 Uiso 0.5 1 calc R U P B 2
H51F H 0.020196 0.446039 0.726244 0.204 Uiso 0.5 1 calc R U P B 2
C52 C 0.0438(8) 0.4864(5) 0.6469(7) 0.136(4) Uani 1 1 d D U . . .
Cl5 Cl 0.500000 0.79066(13) 0.750000 0.0537(9) Uani 1 2 d S TU P . .
O28 O 0.5445(3) 0.7563(3) 0.7313(4) 0.082(2) Uani 1 1 d . U . . .
O29 O 0.5075(6) 0.8162(5) 0.8116(7) 0.0537(9) Uani 0.5 1 d . U P C 1
O29A O 0.5332(6) 0.8275(5) 0.7831(7) 0.0537(9) Uani 0.5 1 d . U P C 2
O32 O 0.3906(11) 0.9022(10) 0.2684(13) 0.160(10) Uiso 0.5 1 d . . P . .
N13 N 0.000000 0.6875(5) 0.750000 0.058(3) Uani 1 2 d S TU P . .
C49 C 0.000000 0.6448(6) 0.750000 0.221(14) Uani 1 2 d DS TU P . .
C50 C 0.000000 0.5864(6) 0.750000 0.221(14) Uani 1 2 d DS TU P . .
H50A H -0.038306 0.573625 0.740934 0.332 Uiso 0.5 1 calc R U P D -1
H50B H 0.011978 0.573626 0.790832 0.332 Uiso 0.5 1 calc R U P D -1
H50C H 0.026328 0.573625 0.718234 0.332 Uiso 0.5 1 calc R U P D -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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 O2 91.6(2) . . ?
N2 Cu1 N3 170.7(3) . . ?
O2 Cu1 N3 83.7(2) . . ?
N2 Cu1 N1 81.4(2) . . ?
O2 Cu1 N1 172.9(2) . . ?
N3 Cu1 N1 103.4(2) . . ?
N9 Cu2 O8 92.4(2) . . ?
N9 Cu2 N7 173.3(2) . . ?
O8 Cu2 N7 82.7(2) . . ?
N9 Cu2 N8 81.3(2) . . ?
O8 Cu2 N8 173.8(2) . . ?
N7 Cu2 N8 103.5(2) . . ?
N9 Cu2 O13 93.9(2) . . ?
O8 Cu2 O13 82.38(18) . . ?
N7 Cu2 O13 90.1(2) . . ?
N8 Cu2 O13 97.6(2) . . ?
N9 Cu2 O7 95.9(2) . . ?
O8 Cu2 O7 89.96(18) . . ?
N7 Cu2 O7 79.5(2) . . ?
N8 Cu2 O7 91.05(19) . . ?
O13 Cu2 O7 167.80(17) . . ?
C2 O1 C1 111.4(6) . . ?
C14 O2 Cu1 114.4(4) . . ?
C35 O6 C34 118.4(5) . . ?
C29 O7 C30 111.6(5) . . ?
C29 O7 Cu2 103.4(4) . . ?
C30 O7 Cu2 120.8(4) . . ?
C26 O8 Cu2 111.8(4) . . ?
C13 O12 C18 118.2(5) . . ?
C13 N1 C9 118.0(6) . . ?
C13 N1 Cu1 128.9(5) . . ?
C9 N1 Cu1 112.0(5) . . ?
C8 N2 C4 118.8(6) . . ?
C8 N2 Cu1 115.3(5) . . ?
C4 N2 Cu1 125.7(5) . . ?
C15 N3 C3 113.1(5) . . ?
C15 N3 Cu1 109.8(4) . . ?
C3 N3 Cu1 110.4(4) . . ?
C14 N4 C46 118.9(6) . . ?
C14 N4 C47 122.8(6) . . ?
C46 N4 C47 118.2(6) . . ?
C45 N5 C0AA 120.4(6) . . ?
C45 N5 C32 123.9(6) . . ?
C0AA N5 C32 115.6(6) . . ?
C27 N7 C28 113.2(6) . . ?
C27 N7 Cu2 109.9(4) . . ?
C28 N7 Cu2 110.1(4) . . ?
C35 N8 C39 117.7(6) . . ?
C35 N8 Cu2 129.8(5) . . ?
C39 N8 Cu2 112.0(4) . . ?
C40 N9 C44 119.7(6) . . ?
C40 N9 Cu2 115.2(5) . . ?
C44 N9 Cu2 125.1(5) . . ?
C26 N10 C23 118.4(6) . . ?
C26 N10 C24 124.5(6) . . ?
C23 N10 C24 117.1(5) . . ?
C22 N11 C20 121.5(6) . . ?
C22 N11 C19 120.2(6) . . ?
C20 N11 C19 118.2(6) . . ?
N5 C0AA C34 112.3(6) . . ?
O1 C2 C3 107.2(6) . . ?
N3 C3 C2 110.3(6) . . ?
N2 C4 C5 121.7(7) . . ?
C6 C5 C4 118.8(8) . . ?
C5 C6 C7 120.2(7) . . ?
C6 C7 C8 119.4(7) . . ?
N2 C8 C7 121.0(7) . . ?
N2 C8 C9 114.2(6) . . ?
C7 C8 C9 124.6(7) . . ?
N1 C9 C10 122.4(7) . . ?
N1 C9 C8 114.4(6) . . ?
C10 C9 C8 123.2(7) . . ?
C11 C10 C9 118.7(7) . . ?
C10 C11 C12 120.7(7) . . ?
C11 C12 C13 117.4(7) . . ?
O12 C13 N1 113.2(6) . . ?
O12 C13 C12 124.2(7) . . ?
N1 C13 C12 122.6(7) . . ?
O2 C14 N4 120.5(7) . . ?
O2 C14 C15 119.4(6) . . ?
N4 C14 C15 120.0(6) . . ?
N3 C15 C14 109.8(6) . . ?
O12 C18 C19 107.7(6) . . ?
N11 C19 C18 114.9(6) . . ?
N11 C20 C21 114.1(6) . . ?
O11 C21 N12 123.2(8) . . ?
O11 C21 C20 122.5(7) . . ?
N12 C21 C20 114.2(8) . . ?
O10 C22 N11 122.7(6) . . ?
O10 C22 C23 120.4(6) . . ?
N11 C22 C23 116.8(6) . . ?
N10 C23 C22 112.2(6) . . ?
N10 C24 C25 113.6(6) . . ?
O9 C25 C24 112.7(6) . . ?
O8 C26 N10 120.8(6) . . ?
O8 C26 C27 118.9(6) . . ?
N10 C26 C27 120.3(6) . . ?
N7 C27 C26 110.2(6) . . ?
N7 C28 C29 111.2(6) . . ?
O7 C29 C28 107.0(6) . . ?
O5 C31 N6 123.9(7) . . ?
O5 C31 C32 117.7(7) . . ?
N6 C31 C32 118.4(7) . . ?
N5 C32 C31 115.0(6) . . ?
O6 C34 C0AA 106.3(6) . . ?
N8 C35 O6 111.9(6) . . ?
N8 C35 C36 123.4(7) . . ?
O6 C35 C36 124.7(7) . . ?
C37 C36 C35 117.2(7) . . ?
C36 C37 C38 120.6(7) . . ?
C37 C38 C39 119.5(7) . . ?
N8 C39 C38 121.3(7) . . ?
N8 C39 C40 114.2(6) . . ?
C38 C39 C40 124.4(7) . . ?
N9 C40 C41 121.5(7) . . ?
N9 C40 C39 115.2(6) . . ?
C41 C40 C39 123.2(7) . . ?
C42 C41 C40 118.0(7) . . ?
C41 C42 C43 120.5(7) . . ?
C44 C43 C42 119.1(7) . . ?
N9 C44 C43 121.1(7) . . ?
O4 C45 N5 122.9(7) . . ?
O4 C45 C46 119.8(7) . . ?
N5 C45 C46 117.2(6) . . ?
N4 C46 C45 110.5(6) . . ?
N4 C47 C48 109.1(6) . . ?
O3 C48 C47 107.6(7) . . ?
O16 Cl1 O15 109.1(3) . . ?
O16 Cl1 O17 110.2(4) . . ?
O15 Cl1 O17 110.0(3) . . ?
O16 Cl1 O14 110.3(4) . . ?
O15 Cl1 O14 108.1(4) . . ?
O17 Cl1 O14 109.0(4) . . ?
O18 Cl2 O20 109.8(4) . . ?
O18 Cl2 O19 109.9(3) . . ?
O20 Cl2 O19 109.9(3) . . ?
O18 Cl2 O21 109.0(4) . . ?
O20 Cl2 O21 109.0(4) . . ?
O19 Cl2 O21 109.2(3) . . ?
O23 Cl3 O23 107.9(6) . 3_655 ?
O23 Cl3 O22 109.4(3) . 3_655 ?
O23 Cl3 O22 109.5(3) 3_655 3_655 ?
O23 Cl3 O22 109.5(3) . . ?
O23 Cl3 O22 109.4(3) 3_655 . ?
O22 Cl3 O22 111.1(4) 3_655 . ?
O24 Cl4 O25 104.7(8) . . ?
O24 Cl4 O27 104.6(7) . . ?
O25 Cl4 O27 113.4(7) . . ?
O24 Cl4 O26 106.4(7) . . ?
O25 Cl4 O26 118.5(7) . . ?
O27 Cl4 O26 108.0(6) . . ?
O27 Cl4 O25A 103.9(9) . . ?
O26 Cl4 O25A 98.6(9) . . ?
O27 Cl4 O24A 134.7(7) . . ?
O26 Cl4 O24A 114.7(7) . . ?
O25A Cl4 O24A 84.4(11) . . ?
N14 C52 C51 170(2) . . ?
N14 C52 C51A 162(3) . . ?
O29A Cl5 O29A 96.6(10) 3_656 . ?
O29A Cl5 O28 132.4(7) 3_656 . ?
O29A Cl5 O28 98.5(6) . . ?
O28 Cl5 O28 103.8(7) 3_656 . ?
O28 Cl5 O29 96.2(7) 3_656 . ?
O28 Cl5 O29 115.9(6) . . ?
O28 Cl5 O29 115.9(6) 3_656 3_656 ?
O28 Cl5 O29 96.2(7) . 3_656 ?
O29 Cl5 O29 127.7(10) . 3_656 ?
N13 C49 C50 180.0 . . ?
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 N2 1.962(6) . ?
Cu1 O2 1.969(5) . ?
Cu1 N3 1.997(6) . ?
Cu1 N1 2.028(6) . ?
Cu2 N9 1.967(6) . ?
Cu2 O8 1.983(5) . ?
Cu2 N7 2.001(6) . ?
Cu2 N8 2.035(6) . ?
Cu2 O13 2.394(5) . ?
Cu2 O7 2.397(5) . ?
O1 C2 1.426(9) . ?
O1 C1 1.445(9) . ?
O2 C14 1.248(8) . ?
O3 C48 1.396(10) . ?
O4 C45 1.241(8) . ?
O5 C31 1.225(9) . ?
O6 C35 1.356(8) . ?
O6 C34 1.452(8) . ?
O7 C29 1.419(8) . ?
O7 C30 1.430(9) . ?
O8 C26 1.261(8) . ?
O9 C25 1.425(9) . ?
O10 C22 1.236(8) . ?
O11 C21 1.215(9) . ?
O12 C13 1.336(8) . ?
O12 C18 1.463(8) . ?
N1 C13 1.337(9) . ?
N1 C9 1.364(9) . ?
N2 C8 1.354(9) . ?
N2 C4 1.357(10) . ?
N3 C15 1.484(8) . ?
N3 C3 1.493(8) . ?
N4 C14 1.333(9) . ?
N4 C46 1.445(9) . ?
N4 C47 1.480(9) . ?
N5 C45 1.339(9) . ?
N5 C0AA 1.462(9) . ?
N5 C32 1.464(9) . ?
N6 C31 1.320(10) . ?
N7 C27 1.463(9) . ?
N7 C28 1.491(9) . ?
N8 C35 1.343(9) . ?
N8 C39 1.366(9) . ?
N9 C40 1.340(9) . ?
N9 C44 1.352(9) . ?
N10 C26 1.320(8) . ?
N10 C23 1.442(8) . ?
N10 C24 1.471(9) . ?
N11 C22 1.346(9) . ?
N11 C20 1.455(9) . ?
N11 C19 1.469(9) . ?
N12 C21 1.323(10) . ?
C0AA C34 1.509(10) . ?
C2 C3 1.506(10) . ?
C4 C5 1.393(11) . ?
C5 C6 1.358(11) . ?
C6 C7 1.378(11) . ?
C7 C8 1.387(10) . ?
C8 C9 1.478(10) . ?
C9 C10 1.374(10) . ?
C10 C11 1.374(10) . ?
C11 C12 1.377(11) . ?
C12 C13 1.410(10) . ?
C14 C15 1.511(9) . ?
C18 C19 1.512(10) . ?
C20 C21 1.516(11) . ?
C22 C23 1.528(9) . ?
C24 C25 1.513(10) . ?
C26 C27 1.497(10) . ?
C28 C29 1.499(10) . ?
C31 C32 1.528(10) . ?
C35 C36 1.394(10) . ?
C36 C37 1.368(10) . ?
C37 C38 1.375(10) . ?
C38 C39 1.376(10) . ?
C39 C40 1.473(10) . ?
C40 C41 1.400(10) . ?
C41 C42 1.366(10) . ?
C42 C43 1.381(10) . ?
C43 C44 1.372(10) . ?
C45 C46 1.542(10) . ?
C47 C48 1.542(11) . ?
Cl1 O16 1.431(6) . ?
Cl1 O15 1.441(5) . ?
Cl1 O17 1.443(5) . ?
Cl1 O14 1.444(6) . ?
Cl2 O18 1.424(6) . ?
Cl2 O20 1.435(6) . ?
Cl2 O19 1.436(5) . ?
Cl2 O21 1.437(5) . ?
Cl3 O23 1.431(6) . ?
Cl3 O23 1.431(6) 3_655 ?
Cl3 O22 1.433(5) 3_655 ?
Cl3 O22 1.433(5) . ?
Cl4 O24 1.388(12) . ?
Cl4 O25 1.4298(11) . ?
Cl4 O27 1.447(8) . ?
Cl4 O26 1.450(8) . ?
Cl4 O25A 1.470(18) . ?
Cl4 O24A 1.79(2) . ?
N14 C52 1.142(13) . ?
C51 C52 1.526(11) . ?
C51A C52 1.531(11) . ?
Cl5 O29A 1.419(12) 3_656 ?
Cl5 O29A 1.419(13) . ?
Cl5 O28 1.427(8) 3_656 ?
Cl5 O28 1.427(8) . ?
Cl5 O29 1.490(14) . ?
Cl5 O29 1.490(14) 3_656 ?
N13 C49 1.096(19) . ?
C49 C50 1.4999(11) . ?
