#------------------------------------------------------------------------------
#$Date: 2015-08-05 21:29:41 +0300 (Wed, 05 Aug 2015) $
#$Revision: 152819 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/34/4343478.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_4343478
loop_
_publ_author_name
'Wu, Xialu'
'Ding, Nini'
'Zhang, Wenhua'
'Xue, Fei'
'Hor, T. S. Andy'
_publ_section_title
;
 Spacer-Directed Selective Assembly of Copper Square or Hexagon and
 Ring-Stacks or Coordination Nanotubes.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6680
_journal_page_last               6686
_journal_paper_doi               10.1021/ic502552y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C52 H62 Cl2 Cu2 N6 O13'
_chemical_formula_weight         1177.05
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-27 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90.601(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5447(15)
_cell_length_b                   9.9691(10)
_cell_length_c                   41.113(4)
_cell_measurement_reflns_used    9594
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.39
_cell_volume                     6370.8(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14565
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.981
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.873
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         14565
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0938
_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)+(0.0923P)²+41.5900P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11831
_reflns_number_total             14565
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic502552y_si_003.cif
_cod_data_source_block           383
_cod_depositor_comments
'Adding full bibliography for 4343476--4343480.cif.'
_cod_database_code               4343478
_publcif_datablock.id            {da6da22d-16c4-4e13-876b-bbad28dce5b6}
_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   0.738
_shelx_estimated_absorpt_t_max   0.909
_shelxl_version_number           2013-2
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
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 0.68284(4) 0.59435(6) 0.09584(2) 0.01950(15) Uani 1 1 d . . . . .
Cu2 Cu 0.96787(4) 1.62314(6) 0.12477(2) 0.01813(15) Uani 1 1 d . . . . .
Cl1 Cl 0.28525(8) 0.55313(13) 0.28320(3) 0.0263(3) Uani 1 1 d . U . . .
O5 O 0.2483(4) 0.4842(5) 0.30991(12) 0.0564(14) Uani 1 1 d . U . . .
O6 O 0.342(3) 0.642(3) 0.2977(6) 0.079(8) Uani 0.54(5) 1 d . U P A 1
O6A O 0.227(2) 0.656(3) 0.2741(11) 0.086(9) Uani 0.46(5) 1 d . U P A 2
O7 O 0.2258(15) 0.619(3) 0.2628(6) 0.076(6) Uani 0.54(5) 1 d . U P A 1
O7A O 0.290(3) 0.458(3) 0.2592(6) 0.068(7) Uani 0.46(5) 1 d . U P A 2
O8 O 0.329(2) 0.461(2) 0.2624(6) 0.072(7) Uani 0.54(5) 1 d . U P A 1
O8A O 0.3679(13) 0.609(3) 0.2882(8) 0.064(5) Uani 0.46(5) 1 d . U P A 2
Cl2A Cl 0.4057(5) 0.0809(9) -0.00355(19) 0.089(3) Uani 0.358(6) 1 d D U P B 2
O9A O 0.3774(12) 0.100(2) -0.0336(3) 0.083(3) Uani 0.358(6) 1 d D U P B 2
O10A O 0.4790(9) 0.1487(17) -0.0004(4) 0.083(3) Uani 0.358(6) 1 d D U P B 2
O11A O 0.3402(11) 0.1187(19) 0.0151(4) 0.083(3) Uani 0.358(6) 1 d D U P B 2
O12A O 0.4283(12) -0.0486(13) -0.0010(4) 0.083(3) Uani 0.358(6) 1 d D U P B 2
Cl2B Cl 0.2246(7) 0.2368(9) 0.0802(2) 0.131(3) Uani 0.462(7) 1 d D U P B 2
O9B O 0.1430(10) 0.257(2) 0.0697(5) 0.138(4) Uani 0.462(7) 1 d D U P B 2
O10B O 0.2840(13) 0.311(2) 0.0677(6) 0.138(4) Uani 0.462(7) 1 d D U P B 2
O11B O 0.2114(14) 0.230(2) 0.1124(4) 0.138(4) Uani 0.462(7) 1 d D U P B 2
O12B O 0.2388(14) 0.1226(18) 0.0639(5) 0.138(4) Uani 0.462(7) 1 d D U P B 2
Cl2C Cl 0.3367(12) 0.3683(19) 0.0488(3) 0.125(4) Uani 0.197(6) 1 d D U P B 2
O9C O 0.2604(18) 0.426(4) 0.0545(9) 0.130(4) Uani 0.197(6) 1 d D U P B 2
O10C O 0.385(2) 0.425(3) 0.0266(8) 0.130(4) Uani 0.197(6) 1 d D U P B 2
O11C O 0.364(3) 0.339(4) 0.0788(5) 0.130(4) Uani 0.197(6) 1 d D U P B 2
O12C O 0.315(2) 0.251(3) 0.0340(9) 0.130(4) Uani 0.197(6) 1 d D U P B 2
O1 O 0.7332(2) 0.7757(3) 0.09798(8) 0.0205(7) Uani 1 1 d . . . . .
O1W O 0.5732(3) 0.6773(5) 0.06954(11) 0.0447(11) Uani 1 1 d D . . . .
H1W H 0.531(3) 0.640(7) 0.0589(15) 0.054 Uiso 1 1 d D U . . .
H2W H 0.595(4) 0.732(6) 0.0560(14) 0.054 Uiso 1 1 d D U . . .
O2 O 0.8474(2) 0.6703(4) 0.11657(8) 0.0209(7) Uani 1 1 d . . . . .
O3 O 1.0097(2) 0.4028(4) -0.07889(8) 0.0267(8) Uani 1 1 d . . . . .
O4 O 0.9826(5) 0.1868(5) -0.07350(15) 0.080(2) Uani 1 1 d . . . . .
N1 N 0.9242(3) 1.4089(4) 0.12868(10) 0.0206(8) Uani 1 1 d . . . . .
N2 N 0.7569(3) 0.5454(4) 0.05794(10) 0.0219(8) Uani 1 1 d . . . . .
N3 N 0.6553(2) 0.5939(4) 0.14344(10) 0.0192(8) Uani 1 1 d . . . . .
N4 N 0.6265(3) 0.4151(4) 0.09894(10) 0.0223(8) Uani 1 1 d . . . . .
N5 N 1.0911(3) 1.5983(5) 0.13611(11) 0.0254(9) Uani 1 1 d . . . . .
N6 N 0.9664(2) 1.6814(4) 0.17139(9) 0.0165(7) Uani 1 1 d . . . . .
C1 C 0.8485(3) 1.3757(5) 0.14197(12) 0.0219(10) Uani 1 1 d . . . . .
H1 H 0.8186 1.4420 0.1540 0.026 Uiso 1 1 calc R U . . .
C2 C 0.8118(3) 1.2487(5) 0.13904(12) 0.0220(10) Uani 1 1 d . . . . .
H2 H 0.7582 1.2298 0.1490 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8533(3) 1.1510(5) 0.12169(12) 0.0232(10) Uani 1 1 d . . . . .
C4 C 0.9323(3) 1.1835(5) 0.10829(13) 0.0257(10) Uani 1 1 d . . . . .
H4 H 0.9639 1.1180 0.0966 0.031 Uiso 1 1 calc R U . . .
C5 C 0.9647(3) 1.3121(5) 0.11215(13) 0.0270(11) Uani 1 1 d . . . . .
H5 H 1.0184 1.3328 0.1026 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8127(3) 1.0202(5) 0.11686(12) 0.0241(10) Uani 1 1 d . . . . .
H6 H 0.7517 1.0163 0.1172 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8550(3) 0.9066(5) 0.11206(12) 0.0241(10) Uani 1 1 d . . . . .
H7 H 0.9161 0.9081 0.1111 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8097(3) 0.7790(5) 0.10813(11) 0.0194(9) Uani 1 1 d . . . . .
C9 C 0.7989(3) 0.4280(5) 0.05651(12) 0.0230(10) Uani 1 1 d . . . . .
H9 H 0.7910 0.3653 0.0736 0.028 Uiso 1 1 calc R U . . .
C10 C 0.8531(4) 0.3936(5) 0.03131(12) 0.0258(10) Uani 1 1 d . . . . .
H10 H 0.8813 0.3090 0.0313 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8657(3) 0.4835(6) 0.00627(12) 0.0262(11) Uani 1 1 d . . . . .
C12 C 0.8247(4) 0.6047(6) 0.00843(13) 0.0339(13) Uani 1 1 d . . . . .
H12 H 0.8330 0.6698 -0.0081 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7717(4) 0.6339(6) 0.03409(13) 0.0317(12) Uani 1 1 d . . . . .
H13 H 0.7447 0.7194 0.0349 0.038 Uiso 1 1 calc R U . . .
C14 C 0.9167(3) 0.4509(6) -0.02259(12) 0.0264(11) Uani 1 1 d . . . . .
H14 H 0.9316 0.5228 -0.0366 0.032 Uiso 1 1 calc R U . . .
C15 C 0.9434(4) 0.3302(6) -0.03054(14) 0.0362(13) Uani 1 1 d . . . . .
H15 H 0.9372 0.2588 -0.0155 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9832(4) 0.3030(6) -0.06268(15) 0.0394(14) Uani 1 1 d . . . . .
C17 C 0.6698(3) 0.6931(5) 0.16453(11) 0.0204(9) Uani 1 1 d . . . . .
H17 H 0.6874 0.7778 0.1564 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6604(3) 0.6785(5) 0.19768(12) 0.0233(10) Uani 1 1 d . . . . .
H18 H 0.6691 0.7527 0.2118 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6380(3) 0.5534(5) 0.21014(11) 0.0213(10) Uani 1 1 d . . . . .
C20 C 0.6230(3) 0.4503(5) 0.18802(12) 0.0214(10) Uani 1 1 d . . . . .
H20 H 0.6082 0.3632 0.1955 0.026 Uiso 1 1 calc R U . . .
C21 C 0.6297(3) 0.4751(5) 0.15504(12) 0.0191(9) Uani 1 1 d . . . . .
C22 C 0.6066(3) 0.3758(5) 0.12948(11) 0.0202(9) Uani 1 1 d . . . . .
C23 C 0.5633(3) 0.2578(5) 0.13536(12) 0.0220(10) Uani 1 1 d . . . . .
H23 H 0.5512 0.2320 0.1571 0.026 Uiso 1 1 calc R U . . .
C24 C 0.5372(3) 0.1758(5) 0.10953(12) 0.0231(10) Uani 1 1 d . . . . .
C25 C 0.5583(4) 0.2186(6) 0.07872(13) 0.0302(12) Uani 1 1 d . . . . .
H25 H 0.5417 0.1666 0.0603 0.036 Uiso 1 1 calc R U . . .
C26 C 0.6032(4) 0.3359(6) 0.07447(13) 0.0309(12) Uani 1 1 d . . . . .
H26 H 0.6182 0.3615 0.0530 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6331(4) 0.5295(6) 0.24660(12) 0.0277(11) Uani 1 1 d . . . . .
C28 C 0.6241(8) 0.6596(7) 0.26497(17) 0.080(3) Uani 1 1 d . . . . .
H28A H 0.6716 0.7196 0.2594 0.121 Uiso 1 1 calc R U . . .
H28B H 0.6255 0.6416 0.2884 0.121 Uiso 1 1 calc R U . . .
H28C H 0.5693 0.7021 0.2591 0.121 Uiso 1 1 calc R U . . .
C29 C 0.5588(4) 0.4358(8) 0.25461(14) 0.0430(16) Uani 1 1 d . . . . .
H29A H 0.5053 0.4718 0.2453 0.065 Uiso 1 1 calc R U . . .
H29B H 0.5534 0.4284 0.2783 0.065 Uiso 1 1 calc R U . . .
H29C H 0.5700 0.3469 0.2454 0.065 Uiso 1 1 calc R U . . .
C30 C 0.7184(4) 0.4607(8) 0.25727(15) 0.0435(16) Uani 1 1 d . . . . .
H30A H 0.7255 0.3769 0.2452 0.065 Uiso 1 1 calc R U . . .
H30B H 0.7168 0.4413 0.2806 0.065 Uiso 1 1 calc R U . . .
H30C H 0.7669 0.5206 0.2528 0.065 Uiso 1 1 calc R U . . .
C31 C 0.4889(3) 0.0458(5) 0.11630(13) 0.0267(11) Uani 1 1 d . . . . .
C32 C 0.4161(5) 0.0709(7) 0.1403(2) 0.0501(19) Uani 1 1 d . . . . .
H32A H 0.4400 0.1078 0.1606 0.075 Uiso 1 1 calc R U . . .
H32B H 0.3867 -0.0139 0.1449 0.075 Uiso 1 1 calc R U . . .
H32C H 0.3750 0.1348 0.1308 0.075 Uiso 1 1 calc R U . . .
C33 C 0.4506(5) -0.0141(7) 0.08518(16) 0.0428(15) Uani 1 1 d . . . . .
H33A H 0.4089 0.0488 0.0757 0.064 Uiso 1 1 calc R U . . .
H33B H 0.4217 -0.0988 0.0903 0.064 Uiso 1 1 calc R U . . .
H33C H 0.4966 -0.0308 0.0696 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5524(4) -0.0532(7) 0.13075(19) 0.0446(16) Uani 1 1 d . . . . .
H34A H 0.5973 -0.0725 0.1149 0.067 Uiso 1 1 calc R U . . .
H34B H 0.5224 -0.1365 0.1363 0.067 Uiso 1 1 calc R U . . .
H34C H 0.5786 -0.0148 0.1504 0.067 Uiso 1 1 calc R U . . .
C35 C 1.1517(4) 1.5569(7) 0.11583(14) 0.0387(15) Uani 1 1 d . . . . .
H35 H 1.1352 1.5308 0.0944 0.046 Uiso 1 1 calc R U . . .
C36 C 1.2378(4) 1.5502(8) 0.12464(15) 0.0400(15) Uani 1 1 d . . . . .
H36 H 1.2794 1.5238 0.1091 0.048 Uiso 1 1 calc R U . . .
C37 C 1.2633(3) 1.5820(5) 0.15593(13) 0.0242(10) Uani 1 1 d . . . . .
C38 C 1.1981(3) 1.6199(5) 0.17759(12) 0.0208(9) Uani 1 1 d . . . . .
H38 H 1.2122 1.6403 0.1996 0.025 Uiso 1 1 calc R U . . .
C39 C 1.1139(3) 1.6275(5) 0.16691(11) 0.0173(9) Uani 1 1 d . . . . .
C40 C 1.0414(3) 1.6697(5) 0.18765(11) 0.0169(9) Uani 1 1 d . . . . .
C41 C 1.0483(3) 1.6933(5) 0.22055(11) 0.0210(9) Uani 1 1 d . . . . .
H41 H 1.1022 1.6830 0.2314 0.025 Uiso 1 1 calc R U . . .
C42 C 0.9756(3) 1.7326(5) 0.23810(11) 0.0207(9) Uani 1 1 d . . . . .
C43 C 0.8998(3) 1.7492(5) 0.22100(12) 0.0228(10) Uani 1 1 d . . . . .
H43 H 0.8494 1.7786 0.2318 0.027 Uiso 1 1 calc R U . . .
C44 C 0.8977(3) 1.7225(5) 0.18782(11) 0.0224(10) Uani 1 1 d . . . . .
H44 H 0.8449 1.7340 0.1763 0.027 Uiso 1 1 calc R U . . .
C45 C 1.3570(3) 1.5711(5) 0.16647(13) 0.0237(10) Uani 1 1 d . . . . .
C46 C 1.4156(4) 1.5919(8) 0.13719(17) 0.0427(16) Uani 1 1 d . . . . .
H46A H 1.4157 1.5105 0.1238 0.064 Uiso 1 1 calc R U . . .
H46B H 1.4743 1.6107 0.1448 0.064 Uiso 1 1 calc R U . . .
H46C H 1.3945 1.6676 0.1242 0.064 Uiso 1 1 calc R U . . .
C47 C 1.3805(4) 1.6730(7) 0.19232(17) 0.0392(14) Uani 1 1 d . . . . .
H47A H 1.3656 1.7632 0.1846 0.059 Uiso 1 1 calc R U . . .
H47B H 1.4425 1.6685 0.1969 0.059 Uiso 1 1 calc R U . . .
H47C H 1.3488 1.6535 0.2122 0.059 Uiso 1 1 calc R U . . .
C48 C 1.3707(4) 1.4301(6) 0.17954(17) 0.0395(14) Uani 1 1 d . . . . .
H48A H 1.3355 1.4170 0.1989 0.059 Uiso 1 1 calc R U . . .
H48B H 1.4315 1.4177 0.1853 0.059 Uiso 1 1 calc R U . . .
H48C H 1.3539 1.3647 0.1629 0.059 Uiso 1 1 calc R U . . .
C49 C 0.9826(3) 1.7549(6) 0.27496(12) 0.0267(11) Uani 1 1 d . . . . .
C50 C 0.8986(4) 1.8065(7) 0.28876(13) 0.0342(13) Uani 1 1 d . . . . .
H50A H 0.8525 1.7422 0.2840 0.051 Uiso 1 1 calc R U . . .
H50B H 0.8844 1.8932 0.2788 0.051 Uiso 1 1 calc R U . . .
H50C H 0.9047 1.8174 0.3124 0.051 Uiso 1 1 calc R U . . .
C51 C 1.0523(4) 1.8583(6) 0.28130(13) 0.0304(12) Uani 1 1 d . . . . .
H51A H 1.0545 1.8796 0.3046 0.046 Uiso 1 1 calc R U . . .
H51B H 1.0394 1.9399 0.2689 0.046 Uiso 1 1 calc R U . . .
H51C H 1.1079 1.8223 0.2745 0.046 Uiso 1 1 calc R U . . .
C52 C 1.0064(4) 1.6235(6) 0.29143(14) 0.0367(13) Uani 1 1 d . . . . .
H52A H 0.9612 1.5570 0.2872 0.055 Uiso 1 1 calc R U . . .
H52B H 1.0123 1.6379 0.3149 0.055 Uiso 1 1 calc R U . . .
H52C H 1.0611 1.5909 0.2828 0.055 Uiso 1 1 calc R U . . .
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
O1 Cu1 N4 173.20(15) . .
O1 Cu1 N2 91.52(16) . .
N4 Cu1 N2 95.03(17) . .
O1 Cu1 N3 92.70(15) . .
N4 Cu1 N3 80.65(17) . .
N2 Cu1 N3 152.39(16) . .
O1 Cu1 O1W 88.99(17) . .
N4 Cu1 O1W 91.73(19) . .
N2 Cu1 O1W 99.17(18) . .
N3 Cu1 O1W 108.17(17) . .
O3 Cu2 O2 92.66(15) 3_775 1_565
O3 Cu2 N5 91.64(17) 3_775 .
O2 Cu2 N5 172.44(17) 1_565 .
O3 Cu2 N6 166.73(16) 3_775 .
O2 Cu2 N6 94.27(15) 1_565 .
N5 Cu2 N6 80.32(16) . .
O3 Cu2 N1 90.04(16) 3_775 .
O2 Cu2 N1 87.21(15) 1_565 .
N5 Cu2 N1 99.01(17) . .
N6 Cu2 N1 101.58(15) . .
O6 Cl1 O7 111.9(15) . .
O7A Cl1 O6A 110.4(16) . .
O7A Cl1 O8A 108.7(12) . .
O6A Cl1 O8A 109.4(19) . .
O7A Cl1 O5 104.2(11) . .
O6 Cl1 O5 103.8(11) . .
O7 Cl1 O5 114.7(12) . .
O6A Cl1 O5 107.0(13) . .
O8A Cl1 O5 116.9(12) . .
O6 Cl1 O8 111.1(12) . .
O7 Cl1 O8 105.0(11) . .
O5 Cl1 O8 110.4(9) . .
O9A Cl2A O10A 107.0(12) . .
O9A Cl2A O11A 104.4(11) . .
O10A Cl2A O11A 117.3(13) . .
O9A Cl2A O12A 107.2(12) . .
O10A Cl2A O12A 104.9(12) . .
O11A Cl2A O12A 115.4(12) . .
Cl2A O10A O12A 114.7(13) . 3_655
Cl2A O11A O12C 135(2) . .
Cl2A O12A O10A 139.9(14) . 3_655
O10B Cl2B O11B 122.7(17) . .
O10B Cl2B O12B 99.4(13) . .
O11B Cl2B O12B 118.4(14) . .
O10B Cl2B O9B 117.3(15) . .
O11B Cl2B O9B 100.0(12) . .
O12B Cl2B O9B 97.0(13) . .
Cl2C O10B Cl2B 165(2) . .
Cl2C O10B O9C 62.4(16) . .
Cl2B O10B O9C 118(2) . .
Cl2C O10B O11C 60.9(17) . .
Cl2B O10B O11C 130(3) . .
O9C O10B O11C 102(3) . .
Cl2C O10B O12C 55.4(13) . .
Cl2B O10B O12C 111(2) . .
O9C O10B O12C 93(2) . .
O11C O10B O12C 94.8(19) . .
O10B Cl2C O10C 174(2) . .
O10B Cl2C O11C 62(2) . .
O10C Cl2C O11C 124(2) . .
O10B Cl2C O9C 60.5(19) . .
O10C Cl2C O9C 117(2) . .
O11C Cl2C O9C 101.8(17) . .
O10B Cl2C O12C 74(2) . .
O10C Cl2C O12C 101.2(18) . .
O11C Cl2C O12C 108(2) . .
O9C Cl2C O12C 104(2) . .
O10B O9C Cl2C 57.1(13) . .
Cl2C O11C O10B 56.6(15) . .
Cl2C O12C O10B 50.2(14) . .
Cl2C O12C O11A 152(3) . .
O10B O12C O11A 145(3) . .
C8 O1 Cu1 114.4(3) . .
Cu1 O1W H1W 133(5) . .
Cu1 O1W H2W 105(5) . .
H1W O1W H2W 104(4) . .
C8 O2 Cu2 133.3(3) . 1_545
C16 O3 Cu2 118.0(4) . 3_775
C5 N1 C1 116.5(4) . .
C5 N1 Cu2 120.2(3) . .
C1 N1 Cu2 122.0(3) . .
C13 N2 C9 117.0(4) . .
C13 N2 Cu1 120.8(4) . .
C9 N2 Cu1 122.0(3) . .
C17 N3 C21 118.3(4) . .
C17 N3 Cu1 126.6(3) . .
C21 N3 Cu1 114.6(3) . .
C26 N4 C22 117.9(5) . .
C26 N4 Cu1 127.0(4) . .
C22 N4 Cu1 115.0(3) . .
C35 N5 C39 118.5(5) . .
C35 N5 Cu2 125.5(4) . .
C39 N5 Cu2 116.0(3) . .
C44 N6 C40 118.0(4) . .
C44 N6 Cu2 126.2(3) . .
C40 N6 Cu2 115.6(3) . .
N1 C1 C2 123.3(5) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 119.6(5) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 117.6(5) . .
C2 C3 C6 119.9(5) . .
C4 C3 C6 122.4(5) . .
C5 C4 C3 119.4(5) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 123.5(5) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
C7 C6 C3 124.7(5) . .
C7 C6 H6 117.7 . .
C3 C6 H6 117.7 . .
C6 C7 C8 121.4(5) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
O1 C8 O2 119.8(4) . .
O1 C8 C7 120.9(4) . .
O2 C8 C7 119.3(4) . .
N2 C9 C10 123.3(5) . .
N2 C9 H9 118.3 . .
C10 C9 H9 118.3 . .
C11 C10 C9 119.2(5) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C12 C11 C10 117.1(5) . .
C12 C11 C14 120.2(5) . .
C10 C11 C14 122.7(5) . .
C11 C12 C13 121.3(5) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
N2 C13 C12 122.0(5) . .
N2 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
C15 C14 C11 125.2(5) . .
C15 C14 H14 117.4 . .
C11 C14 H14 117.4 . .
C14 C15 C16 121.5(6) . .
C14 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
O4 C16 O3 123.0(5) . .
O4 C16 C15 119.1(6) . .
O3 C16 C15 117.6(5) . .
N3 C17 C18 123.1(5) . .
N3 C17 H17 118.5 . .
C18 C17 H17 118.5 . .
C17 C18 C19 119.1(5) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
C20 C19 C18 117.5(4) . .
C20 C19 C27 121.3(5) . .
C18 C19 C27 121.2(4) . .
C21 C20 C19 119.7(5) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
N3 C21 C20 122.2(4) . .
N3 C21 C22 114.1(4) . .
C20 C21 C22 123.7(5) . .
N4 C22 C23 121.8(4) . .
N4 C22 C21 114.0(4) . .
C23 C22 C21 124.1(4) . .
C22 C23 C24 120.3(5) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C25 C24 C23 116.5(5) . .
C25 C24 C31 123.6(5) . .
C23 C24 C31 119.9(5) . .
C26 C25 C24 120.4(5) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
N4 C26 C25 123.1(5) . .
N4 C26 H26 118.5 . .
C25 C26 H26 118.5 . .
C28 C27 C19 111.4(5) . .
C28 C27 C29 110.1(6) . .
C19 C27 C29 110.8(4) . .
C28 C27 C30 108.8(6) . .
C19 C27 C30 107.3(4) . .
C29 C27 C30 108.4(5) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C34 C31 C24 107.7(4) . .
C34 C31 C33 108.7(5) . .
C24 C31 C33 111.6(5) . .
C34 C31 C32 109.7(6) . .
C24 C31 C32 110.4(5) . .
C33 C31 C32 108.7(5) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N5 C35 C36 122.7(5) . .
N5 C35 H35 118.7 . .
C36 C35 H35 118.7 . .
C37 C36 C35 120.0(5) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 116.8(5) . .
C36 C37 C45 121.0(5) . .
C38 C37 C45 122.2(5) . .
C39 C38 C37 120.0(5) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
N5 C39 C38 121.9(4) . .
N5 C39 C40 114.2(4) . .
C38 C39 C40 123.9(4) . .
N6 C40 C41 122.2(4) . .
N6 C40 C39 113.6(4) . .
C41 C40 C39 124.2(4) . .
C40 C41 C42 119.9(4) . .
C40 C41 H41 120.1 . .
C42 C41 H41 120.1 . .
C43 C42 C41 117.5(4) . .
C43 C42 C49 122.6(4) . .
C41 C42 C49 119.9(4) . .
C42 C43 C44 119.3(4) . .
C42 C43 H43 120.3 . .
C44 C43 H43 120.3 . .
N6 C44 C43 123.1(4) . .
N6 C44 H44 118.5 . .
C43 C44 H44 118.5 . .
C47 C45 C37 112.1(4) . .
C47 C45 C48 109.9(5) . .
C37 C45 C48 107.3(4) . .
C47 C45 C46 108.6(5) . .
C37 C45 C46 110.0(5) . .
C48 C45 C46 108.7(5) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C51 C49 C52 109.9(5) . .
C51 C49 C50 108.7(5) . .
C52 C49 C50 109.4(5) . .
C51 C49 C42 108.1(4) . .
C52 C49 C42 109.3(4) . .
C50 C49 C42 111.4(4) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.971(4) .
Cu1 N4 1.995(4) .
Cu1 N2 2.007(4) .
Cu1 N3 2.008(4) .
Cu1 O1W 2.172(4) .
Cu2 O3 1.939(3) 3_775
Cu2 O2 1.957(3) 1_565
Cu2 N5 1.983(4) .
Cu2 N6 2.003(4) .
Cu2 N1 2.248(4) .
Cl1 O7A 1.37(2) .
Cl1 O6 1.386(16) .
Cl1 O7 1.403(18) .
Cl1 O6A 1.41(2) .
Cl1 O8A 1.41(2) .
Cl1 O5 1.422(5) .
Cl1 O8 1.438(15) .
Cl2A O9A 1.321(10) .
Cl2A O10A 1.331(10) .
Cl2A O11A 1.335(10) .
Cl2A O12A 1.342(10) .
O10A O12A 1.75(2) 3_655
O11A O12C 1.58(3) .
O12A O10A 1.75(2) 3_655
Cl2B O10B 1.295(15) .
Cl2B O11B 1.341(14) .
Cl2B O12B 1.342(13) .
Cl2B O9B 1.352(14) .
O10B Cl2C 1.27(3) .
O10B O9C 1.32(4) .
O10B O11C 1.35(4) .
O10B O12C 1.59(4) .
Cl2C O10C 1.313(16) .
Cl2C O11C 1.329(16) .
Cl2C O9C 1.340(16) .
Cl2C O12C 1.359(16) .
O1 C8 1.257(6) .
O1W H1W 0.87(2) .
O1W H2W 0.85(2) .
O2 C8 1.278(6) .
O2 Cu2 1.957(3) 1_545
O3 C16 1.268(7) .
O3 Cu2 1.939(3) 3_775
O4 C16 1.241(8) .
N1 C5 1.341(6) .
N1 C1 1.343(6) .
N2 C13 1.341(7) .
N2 C9 1.342(6) .
N3 C17 1.333(6) .
N3 C21 1.339(6) .
N4 C26 1.326(7) .
N4 C22 1.354(6) .
N5 C35 1.330(7) .
N5 C39 1.343(6) .
N6 C44 1.333(6) .
N6 C40 1.342(6) .
C1 C2 1.394(7) .
C1 H1 0.9500 .
C2 C3 1.372(7) .
C2 H2 0.9500 .
C3 C4 1.390(7) .
C3 C6 1.462(7) .
C4 C5 1.386(8) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.325(7) .
C6 H6 0.9500 .
C7 C8 1.461(7) .
C7 H7 0.9500 .
C9 C10 1.385(7) .
C9 H9 0.9500 .
C10 C11 1.380(7) .
C10 H10 0.9500 .
C11 C12 1.369(8) .
C11 C14 1.471(7) .
C12 C13 1.377(7) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.315(8) .
C14 H14 0.9500 .
C15 C16 1.490(8) .
C15 H15 0.9500 .
C17 C18 1.380(7) .
C17 H17 0.9500 .
C18 C19 1.394(7) .
C18 H18 0.9500 .
C19 C20 1.391(7) .
C19 C27 1.520(7) .
C20 C21 1.383(7) .
C20 H20 0.9500 .
C21 C22 1.485(7) .
C22 C23 1.377(7) .
C23 C24 1.397(7) .
C23 H23 0.9500 .
C24 C25 1.380(7) .
C24 C31 1.525(7) .
C25 C26 1.374(8) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.508(9) .
C27 C29 1.524(8) .
C27 C30 1.552(8) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C34 1.513(8) .
C31 C33 1.527(8) .
C31 C32 1.530(8) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.385(8) .
C35 H35 0.9500 .
C36 C37 1.379(8) .
C36 H36 0.9500 .
C37 C38 1.407(7) .
C37 C45 1.519(7) .
C38 C39 1.379(7) .
C38 H38 0.9500 .
C39 C40 1.482(6) .
C40 C41 1.376(6) .
C41 C42 1.403(7) .
C41 H41 0.9500 .
C42 C43 1.375(7) .
C42 C49 1.534(7) .
C43 C44 1.390(6) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C47 1.512(8) .
C45 C48 1.519(8) .
C45 C46 1.532(8) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C51 1.516(8) .
C49 C52 1.518(8) .
C49 C50 1.519(7) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{da6da22d-16c4-4e13-876b-bbad28dce5b6} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{da6da22d-16c4-4e13-876b-bbad28dce5b6} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EE
