#------------------------------------------------------------------------------
#$Date: 2017-09-28 06:07:14 +0300 (Thu, 28 Sep 2017) $
#$Revision: 201394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/43/7044343.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_7044343
loop_
_publ_author_name
'Brown, Asha'
'Mennie, Katrina M.'
'Mason, Owen'
'White, Nicholas G.'
'Beer, Paul D.'
_publ_section_title
;
 Copper(ii)-directed synthesis of neutral heteroditopic [2]rotaxane
 ion-pair host systems incorporating hydrogen and halogen bonding anion
 binding cavities
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02832F
_journal_year                    2017
_chemical_compound_source        synthesised
_chemical_formula_moiety         'C30 H37 Cu N5 O4, 2(Cl O4), 3.19(C2 H3 N)'
_chemical_formula_sum            'C36.37 H46.56 Cl2 Cu N8.19 O12'
_chemical_formula_weight         924.86
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.04330(10)
_cell_length_b                   23.7126(4)
_cell_length_c                   39.6408(5)
_cell_measurement_reflns_used    27894
_cell_measurement_temperature    100
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_cell_volume                     8500.6(2)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       'CrystalLogic Kappa (3 circle)'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            104310
_diffrn_reflns_theta_full        25.115
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_min         1.940
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3848.606
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile, di-isopropyl ether'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.46
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         7312
_refine_ls_number_restraints     1027
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.0007581
_refine_ls_shift/su_mean         0.0000439
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.503E+04 0.843E+04 0.539E+04 0.241E+04 581. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2451
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2451
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              50
_reflns_limit_l_min              0
_reflns_number_gt                6419
_reflns_number_total             8969
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.36
_oxford_diffrn_Wilson_scale      0.20
_oxford_refine_ls_r_factor_ref   0.0939
_oxford_refine_ls_scale          2.63(4)
_oxford_reflns_number_all        7312
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7dt02832f2.cif
_cod_data_source_block           macrocycle-3-Cu-2ClO4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C36.37 H46.56 Cl2.00 Cu1 N8.19 O12.00'
_cod_database_code               7044343
_iucr_refine_instruction_details_constraints
;
#
# Punched on 10/06/17 at 18:35:02
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIVALENCE PART(2001,OCC) 
EQUIVALENCE PART(4001,OCC) PART(4002,OCC) 
WEIGHT -1 PART (4002,OCC) 
EQUIVALENCE PART(5001,OCC) PART(5002,OCC) 
WEIGHT -1 PART (5002,OCC) 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE N   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) H   ( 103,X'S) H   ( 104,X'S) 
RIDE N   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 222,X'S) H   ( 221,X'S) 
RIDE N   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) 
RIDE C   (  25,X'S) H   ( 252,X'S) H   ( 251,X'S) 
RIDE N   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE N   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  43,X'S) H   ( 432,X'S) H   ( 431,X'S) H   ( 433,X'S) 
RIDE C   (  46,X'S) H   ( 462,X'S) H   ( 461,X'S) H   ( 463,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) H   ( 602,X'S) H   ( 603,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  57,X'S) H   ( 572,X'S) H   ( 571,X'S) H   ( 573,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 119,X'S) H   (1192,X'S) H   (1191,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) H   (1112,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C(14,U'S) C(114,U'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 10/06/17 at 18:35:02
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
SIMU 0.02 C(6) C(7) N(9) C(10) C(11) O(12) C(13) 
SIMU 0.02 C(6) C(7) N(9) C(10) C(111) O(112) C(113) 
DELU 0.01 C(6) C(7) N(9) C(10) C(11) O(12) C(13) 
DELU 0.01 C(6) C(7) N(9) C(10) C(111) O(112) C(113) 
SIMU 0.02 C(13) C(14) C(15) C(16) C(17) C(18) 
SIMU 0.02 C(113) C(114) C(115) C(116) C(117) C(118) 
DELU 0.01 C(13) C(14) C(15) C(16) C(17) C(18) 
DELU 0.01 C(113) C(114) C(115) C(116) C(117) C(118) 
SAME C(10) C(11) O(12) C(13) AND 
CONT C(10) C(111) O(112) C(113) AND 
CONT C(36) C(35) O(34) C(31) 
ANGLE 120,1 = C(18) TO C(13) TO O(12) 
CONT C(118) TO C(113) TO O(112) 
CONT C(14) TO C(13) TO O(12) 
CONT C(114) TO C(113) TO O(112) 
DISTANCE 1.44, 0.02 = C(57) TO C(58) 
DISTANCE 1.14, 0.02 = C(58) TO N(59) 
SAME C(19) C(16) C(15) C(14) C(13) C(18) C(17) AND 
CONT C(19) C(16) C(17) C(18) C(13) C(14) C(15) AND 
CONT C(119) C(116) C(115) C(114) C(113) C(118) C(117) AND 
CONT C(119) C(116) C(117) C(118) C(113) C(114) C(115) AND 
CONT C(27) C(28) C(29) C(30) C(31) C(32) C(33) AND 
CONT C(27) C(28) C(33) C(32) C(31) C(30) C(29) 
SAME C(19) N(20) C(21) C(22) N(23) C(24) C(25) N(26) C(27) AND 
CONT C(27) N(26) C(25) C(24) N(23) C(22) C(21) N(20) C(19) AND 
CONT C(119) N(20) C(21) C(22) N(23) C(24) C(25) N(26) C(27) AND 
CONT C(27) N(26) C(25) C(24) N(23) C(22) C(21) N(20) C(119) 
DISTANCE 0, 0.001 = MEAN CL(52) TO O(53) CL(52) TO O(54) 
CONT CL(52) TO O(55) CL(52) TO O(56) CL(47) TO O(48) 
CONT CL(47) TO O(49) CL(47) TO O(50) CL(47) TO O(51) 
CONT CL(147) TO O(48) CL(147) TO O(49) CL(147) TO O(50) 
CONT CL(147) TO O(151) 
DISTANCE 1.44, 0.01 = CL(52) TO O(53) CL(52) TO O(54) 
CONT CL(52) TO O(55) CL(52) TO O(56) CL(152) TO O(153) 
CONT CL(152) TO O(154) CL(152) TO O(155) CL(152) TO O(156) 
CONT CL(47) TO O(48) CL(47) TO O(49) CL(47) TO O(50) 
CONT CL(47) TO O(51) CL(147) TO O(48) CL(147) TO O(49) 
CONT CL(147) TO O(50) CL(147) TO O(151) 
ANGLE 109.5,1 = O(153) TO CL(152) TO O(154) 
CONT O(153) TO CL(152) TO O(155) O(153) TO CL(152) TO O(156) 
CONT O(154) TO CL(152) TO O(155) O(154) TO CL(152) TO O(156) 
CONT O(155) TO CL(152) TO O(156) 
ANGLE 109.5, 1 = O(151) TO CL(147) TO O(48) 
CONT O(151) TO CL(147) TO O(49) 
CONT O(151) TO CL(147) TO O(50) 
SIMU 0.04 C(57) C(58) N(59) 
DELU 0.01 C(57) C(58) N(59) 
SIMU 0.02 O(53) CL(52) O(54) 
SIMU 0.02 O(53) CL(52) O(55) 
SIMU 0.02 O(53) CL(52) O(56) 
SIMU 0.02 O(54) CL(52) O(55) 
SIMU 0.02 O(54) CL(52) O(56) 
SIMU 0.02 O(55) CL(52) O(56) 
DELU 0.01 O(53) CL(52) O(54) 
DELU 0.01 O(53) CL(52) O(55) 
DELU 0.01 O(53) CL(52) O(56) 
DELU 0.01 O(54) CL(52) O(55) 
DELU 0.01 O(54) CL(52) O(56) 
DELU 0.01 O(55) CL(52) O(56) 
SIMU 0.02 O(153) CL(152) O(154) 
SIMU 0.02 O(153) CL(152) O(155) 
SIMU 0.02 O(153) CL(152) O(156) 
SIMU 0.02 O(154) CL(152) O(155) 
SIMU 0.02 O(154) CL(152) O(156) 
SIMU 0.02 O(155) CL(152) O(156) 
DELU 0.01 O(153) CL(152) O(154) 
DELU 0.01 O(153) CL(152) O(155) 
DELU 0.01 O(153) CL(152) O(156) 
DELU 0.01 O(154) CL(152) O(155) 
DELU 0.01 O(154) CL(152) O(156) 
DELU 0.01 O(155) CL(152) O(156) 
SIMU 0.02 O(48) CL(147) O(49) 
SIMU 0.02 O(48) CL(147) O(50) 
SIMU 0.02 O(48) CL(147) O(151) 
SIMU 0.02 O(49) CL(147) O(50) 
SIMU 0.02 O(49) CL(147) O(151) 
SIMU 0.02 O(50) CL(147) O(151) 
DELU 0.01 O(48) CL(147) O(49) 
DELU 0.01 O(48) CL(147) O(50) 
DELU 0.01 O(48) CL(147) O(151) 
DELU 0.01 O(49) CL(147) O(50) 
DELU 0.01 O(49) CL(147) O(151) 
DELU 0.01 O(50) CL(147) O(151) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = N(9) TO C(10) 
VIBR .0, 0.00200 = C(10) TO C(11) 
VIBR .0, 0.00500 = C(11) TO N(9) 
VIBR .0, 0.00200 = C(10) TO C(111) 
VIBR .0, 0.00500 = C(111) TO N(9) 
VIBR .0, 0.00200 = N(20) TO C(21) 
VIBR .0, 0.00200 = N(20) TO CU(40) 
VIBR .0, 0.00200 = N(20) TO C(19) 
VIBR .0, 0.00500 = CU(40) TO C(21) 
VIBR .0, 0.00500 = C(19) TO C(21) 
VIBR .0, 0.00500 = C(19) TO CU(40) 
VIBR .0, 0.00200 = N(20) TO C(21) 
VIBR .0, 0.00200 = N(20) TO CU(40) 
VIBR .0, 0.00200 = N(20) TO C(119) 
VIBR .0, 0.00500 = CU(40) TO C(21) 
VIBR .0, 0.00500 = C(119) TO C(21) 
VIBR .0, 0.00500 = C(119) TO CU(40) 
VIBR .0, 0.00200 = C(21) TO C(22) 
VIBR .0, 0.00200 = C(21) TO CU(40) 
VIBR .0, 0.00500 = C(22) TO N(20) 
VIBR .0, 0.00500 = CU(40) TO N(20) 
VIBR .0, 0.00500 = CU(40) TO C(22) 
VIBR .0, 0.00200 = C(22) TO N(23) 
VIBR .0, 0.00200 = C(22) TO CU(40) 
VIBR .0, 0.00500 = N(23) TO C(21) 
VIBR .0, 0.00500 = CU(40) TO C(21) 
VIBR .0, 0.00500 = CU(40) TO N(23) 
VIBR .0, 0.00200 = N(23) TO C(24) 
VIBR .0, 0.00200 = N(23) TO CU(40) 
VIBR .0, 0.00500 = C(24) TO C(22) 
VIBR .0, 0.00500 = CU(40) TO C(22) 
VIBR .0, 0.00500 = CU(40) TO C(24) 
VIBR .0, 0.00200 = C(24) TO C(25) 
VIBR .0, 0.00200 = C(24) TO CU(40) 
VIBR .0, 0.00500 = C(25) TO N(23) 
VIBR .0, 0.00500 = CU(40) TO N(23) 
VIBR .0, 0.00500 = CU(40) TO C(25) 
VIBR .0, 0.00200 = C(25) TO N(26) 
VIBR .0, 0.00500 = N(26) TO C(24) 
VIBR .0, 0.00200 = N(26) TO C(27) 
VIBR .0, 0.00200 = N(26) TO CU(40) 
VIBR .0, 0.00500 = C(27) TO C(25) 
VIBR .0, 0.00500 = CU(40) TO C(25) 
VIBR .0, 0.00500 = CU(40) TO C(27) 
VIBR .0, 0.00500 = N(26) TO N(20) 
VIBR .0, 0.00500 = N(23) TO N(20) 
VIBR .0, 0.00500 = N(23) TO N(26) 
VIBR .0, 0.00500 = C(22) TO N(20) 
VIBR .0, 0.00500 = C(22) TO N(26) 
VIBR .0, 0.00500 = C(22) TO N(23) 
VIBR .0, 0.00500 = C(24) TO N(20) 
VIBR .0, 0.00500 = C(24) TO N(26) 
VIBR .0, 0.00500 = C(24) TO N(23) 
VIBR .0, 0.00500 = C(24) TO O(48) 
VIBR .0, 0.00500 = C(24) TO C(22) 
VIBR .0, 0.00500 = C(21) TO N(20) 
VIBR .0, 0.00500 = C(21) TO N(26) 
VIBR .0, 0.00500 = C(21) TO N(23) 
VIBR .0, 0.00500 = C(21) TO O(48) 
VIBR .0, 0.00500 = C(21) TO C(22) 
VIBR .0, 0.00500 = C(21) TO C(24) 
VIBR .0, 0.00200 = C(17) TO C(18) 
VIBR .0, 0.00200 = C(17) TO C(16) 
VIBR .0, 0.00500 = C(16) TO C(18) 
VIBR .0, 0.00200 = C(18) TO C(13) 
VIBR .0, 0.00500 = C(13) TO C(17) 
VIBR .0, 0.00200 = C(19) TO C(16) 
VIBR .0, 0.00500 = C(16) TO N(20) 
VIBR .0, 0.00200 = C(16) TO C(15) 
VIBR .0, 0.00500 = C(17) TO C(19) 
VIBR .0, 0.00500 = C(15) TO C(19) 
VIBR .0, 0.00500 = C(15) TO C(17) 
VIBR .0, 0.00200 = C(13) TO C(14) 
VIBR .0, 0.00200 = C(13) TO O(12) 
VIBR .0, 0.00500 = C(14) TO C(18) 
VIBR .0, 0.00500 = O(12) TO C(18) 
VIBR .0, 0.00500 = O(12) TO C(14) 
VIBR .0, 0.00200 = C(14) TO C(15) 
VIBR .0, 0.00500 = C(15) TO C(13) 
VIBR .0, 0.00500 = C(14) TO C(16) 
VIBR .0, 0.00200 = C(113) TO C(118) 
VIBR .0, 0.00200 = C(113) TO O(112) 
VIBR .0, 0.00200 = C(113) TO C(114) 
VIBR .0, 0.00500 = O(112) TO C(118) 
VIBR .0, 0.00500 = C(114) TO C(118) 
VIBR .0, 0.00500 = C(114) TO O(112) 
VIBR .0, 0.00200 = C(118) TO C(117) 
VIBR .0, 0.00500 = C(117) TO C(113) 
VIBR .0, 0.00200 = C(117) TO C(116) 
VIBR .0, 0.00500 = C(116) TO C(118) 
VIBR .0, 0.00200 = C(119) TO C(116) 
VIBR .0, 0.00500 = C(116) TO N(20) 
VIBR .0, 0.00200 = C(116) TO C(115) 
VIBR .0, 0.00500 = C(117) TO C(119) 
VIBR .0, 0.00500 = C(115) TO C(119) 
VIBR .0, 0.00500 = C(115) TO C(117) 
VIBR .0, 0.00200 = C(115) TO C(114) 
VIBR .0, 0.00500 = C(114) TO C(116) 
VIBR .0, 0.00200 = O(112) TO C(111) 
VIBR .0, 0.00500 = C(111) TO C(113) 
VIBR .0, 0.00200 = O(12) TO C(11) 
VIBR .0, 0.00500 = C(11) TO C(13) 
VIBR .0, 0.00500 = O(112) TO C(10) 
VIBR .0, 0.00500 = O(12) TO C(10) 
VIBR .0, 0.00500 = C(115) TO C(113) 
VIBR .0, 0.00200 = C(27) TO C(28) 
VIBR .0, 0.00500 = C(28) TO N(26) 
VIBR .0, 0.00200 = C(28) TO C(29) 
VIBR .0, 0.00200 = C(28) TO C(33) 
VIBR .0, 0.00500 = C(29) TO C(27) 
VIBR .0, 0.00500 = C(33) TO C(27) 
VIBR .0, 0.00500 = C(33) TO C(29) 
VIBR .0, 0.00200 = C(29) TO C(30) 
VIBR .0, 0.00500 = C(30) TO C(28) 
VIBR .0, 0.00200 = C(30) TO C(31) 
VIBR .0, 0.00500 = C(31) TO C(29) 
VIBR .0, 0.00200 = C(31) TO C(32) 
VIBR .0, 0.00500 = C(32) TO C(30) 
VIBR .0, 0.00200 = C(32) TO C(33) 
VIBR .0, 0.00500 = C(33) TO C(31) 
VIBR .0, 0.00500 = C(28) TO C(32) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = N(9) TO C(10) 
U(IJ) .0, 0.04000 = C(10) TO C(11) 
U(IJ) .0, 0.04000 = C(10) TO C(111) 
U(IJ) .0, 0.04000 = N(20) TO C(21) 
U(IJ) .0, 0.04000 = N(20) TO CU(40) 
U(IJ) .0, 0.04000 = N(20) TO C(19) 
U(IJ) .0, 0.04000 = N(20) TO C(21) 
U(IJ) .0, 0.04000 = N(20) TO CU(40) 
U(IJ) .0, 0.04000 = N(20) TO C(119) 
U(IJ) .0, 0.04000 = C(21) TO C(22) 
U(IJ) .0, 0.04000 = C(21) TO CU(40) 
U(IJ) .0, 0.04000 = C(22) TO N(23) 
U(IJ) .0, 0.04000 = C(22) TO CU(40) 
U(IJ) .0, 0.04000 = N(23) TO C(24) 
U(IJ) .0, 0.04000 = N(23) TO CU(40) 
U(IJ) .0, 0.04000 = C(24) TO C(25) 
U(IJ) .0, 0.04000 = C(24) TO CU(40) 
U(IJ) .0, 0.04000 = C(25) TO N(26) 
U(IJ) .0, 0.04000 = N(26) TO C(27) 
U(IJ) .0, 0.04000 = N(26) TO CU(40) 
U(IJ) .0, 0.04000 = C(17) TO C(18) 
U(IJ) .0, 0.04000 = C(17) TO C(16) 
U(IJ) .0, 0.04000 = C(18) TO C(13) 
U(IJ) .0, 0.04000 = C(19) TO C(16) 
U(IJ) .0, 0.04000 = C(16) TO C(15) 
U(IJ) .0, 0.04000 = C(13) TO C(14) 
U(IJ) .0, 0.04000 = C(13) TO O(12) 
U(IJ) .0, 0.04000 = C(14) TO C(15) 
U(IJ) .0, 0.04000 = C(113) TO C(118) 
U(IJ) .0, 0.04000 = C(113) TO O(112) 
U(IJ) .0, 0.04000 = C(113) TO C(114) 
U(IJ) .0, 0.04000 = C(118) TO C(117) 
U(IJ) .0, 0.04000 = C(117) TO C(116) 
U(IJ) .0, 0.04000 = C(119) TO C(116) 
U(IJ) .0, 0.04000 = C(116) TO C(115) 
U(IJ) .0, 0.04000 = C(115) TO C(114) 
U(IJ) .0, 0.04000 = O(112) TO C(111) 
U(IJ) .0, 0.04000 = O(12) TO C(11) 
U(IJ) .0, 0.04000 = C(28) TO C(29) 
U(IJ) .0, 0.04000 = C(28) TO C(33) 
U(IJ) .0, 0.04000 = C(29) TO C(30) 
U(IJ) .0, 0.04000 = C(30) TO C(31) 
U(IJ) .0, 0.04000 = C(31) TO C(32) 
U(IJ) .0, 0.04000 = C(32) TO C(33) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3948(4) 0.34784(17) 0.29099(11) 0.0338 1.0000 Uani . . . . .
C2 C 0.4705(4) 0.34476(16) 0.26060(11) 0.0328 1.0000 Uani . . . . .
C3 C 0.5392(5) 0.29447(17) 0.25147(12) 0.0400 1.0000 Uani . . . . .
C4 C 0.5269(5) 0.24807(19) 0.27194(13) 0.0456 1.0000 Uani . . . . .
C5 C 0.4486(5) 0.25076(18) 0.30216(12) 0.0404 1.0000 Uani . . . . .
C6 C 0.3808(5) 0.30120(19) 0.31147(11) 0.0369 1.0000 Uani D . . . .
C7 C 0.2928(5) 0.30312(18) 0.34344(10) 0.0386 1.0000 Uani D . . . .
O8 O 0.3199(4) 0.27183(15) 0.36746(8) 0.0513 1.0000 Uani . . . . .
N9 N 0.1821(4) 0.34127(16) 0.34380(10) 0.0407 1.0000 Uani D U . . .
C10 C 0.0861(5) 0.35046(19) 0.37243(11) 0.0442 1.0000 Uani D U . . .
Cl47 Cl 0.99370(17) 0.58980(6) 0.36506(4) 0.0476 0.773(5) Uani D . P 4 1
O48 O 0.8916(4) 0.5870(2) 0.39237(9) 0.0783 1.0000 Uani D U . . .
O49 O 0.9340(5) 0.62371(15) 0.33879(7) 0.0717 1.0000 Uani D . . . .
O50 O 1.0392(5) 0.53652(12) 0.35225(11) 0.0766 1.0000 Uani D . . . .
O51 O 1.1236(4) 0.6137(3) 0.37946(16) 0.0775 0.773(5) Uani D . P 4 1
Cl52 Cl 0.1451(3) 0.65974(13) 0.52854(7) 0.0519 0.713(7) Uani D . P 5 1
O54 O 0.1107(7) 0.71697(15) 0.52102(14) 0.0530 0.713(7) Uani D . P 5 1
N20 N 0.6597(5) 0.60865(19) 0.45222(8) 0.0576 1.0000 Uani D U . . .
C21 C 0.7443(5) 0.64498(19) 0.47565(8) 0.0649 1.0000 Uani D U . . .
C22 C 0.8606(4) 0.6755(2) 0.45653(10) 0.0632 1.0000 Uani D U . . .
N23 N 0.7831(3) 0.70617(16) 0.42976(8) 0.0493 1.0000 Uani D U . . .
C24 C 0.8800(3) 0.73240(18) 0.40456(9) 0.0512 1.0000 Uani D U . . .
C25 C 0.7810(4) 0.75045(13) 0.37637(9) 0.0466 1.0000 Uani D U . . .
N26 N 0.6914(4) 0.70154(11) 0.36503(8) 0.0423 1.0000 Uani D U . . .
C27 C 0.5710(4) 0.72191(16) 0.34250(10) 0.0474 1.0000 Uani D U . . .
C28 C 0.5130(3) 0.67691(15) 0.31929(9) 0.0424 1.0000 Uani D U . . .
C29 C 0.3694(4) 0.6578(2) 0.32195(10) 0.0507 1.0000 Uani D U . . .
C30 C 0.3168(3) 0.61500(19) 0.30138(11) 0.0470 1.0000 Uani D U . . .
C31 C 0.4097(3) 0.59030(14) 0.27789(8) 0.0347 1.0000 Uani D U . . .
C32 C 0.5519(4) 0.61037(16) 0.27406(8) 0.0379 1.0000 Uani D U . . .
C33 C 0.6027(3) 0.65319(17) 0.29474(10) 0.0427 1.0000 Uani D U . . .
O34 O 0.3525(2) 0.54602(12) 0.25975(7) 0.0363 1.0000 Uani D . . . .
C35 C 0.4335(3) 0.52742(16) 0.23056(9) 0.0348 1.0000 Uani D . . . .
C36 C 0.3522(4) 0.47802(18) 0.21606(10) 0.0367 1.0000 Uani D . . . .
N37 N 0.3599(4) 0.42856(15) 0.23773(9) 0.0341 1.0000 Uani . . . . .
C38 C 0.4783(4) 0.39480(18) 0.23754(10) 0.0332 1.0000 Uani . . . . .
O39 O 0.5862(3) 0.40325(13) 0.21909(8) 0.0400 1.0000 Uani . . . . .
Cu40 Cu 0.64113(7) 0.65393(3) 0.407292(15) 0.0469 1.0000 Uani . U . . .
N41 N 0.5480(5) 0.58994(19) 0.38177(10) 0.0497 1.0000 Uani . . . . .
C42 C 0.4959(7) 0.5542(2) 0.36696(12) 0.0548 1.0000 Uani . . . . .
C43 C 0.4262(8) 0.5077(3) 0.34877(15) 0.0684 1.0000 Uani . . . . .
N44 N 0.4362(5) 0.6977(2) 0.42070(11) 0.0557 1.0000 Uani . . . . .
C45 C 0.3505(6) 0.7276(3) 0.43260(13) 0.0519 1.0000 Uani . . . . .
C46 C 0.2489(6) 0.7668(3) 0.44744(12) 0.0570 1.0000 Uani . . . . .
C60 C 0.0504(8) 0.4926(3) 0.51373(19) 0.0774 1.0000 Uani . . . . .
N61 N 0.1130(14) 0.4861(5) 0.5376(3) 0.0805 0.5000 Uani . . . 3 1
C17 C 0.3189(14) 0.5378(6) 0.4428(5) 0.0574 0.65(4) Uani D U P 1 1
C18 C 0.2477(11) 0.4932(5) 0.4276(5) 0.0521 0.65(4) Uani D U P 1 1
C19 C 0.5384(17) 0.5812(8) 0.4709(2) 0.0863 0.65(4) Uani D U P 1 1
C16 C 0.4639(15) 0.5334(6) 0.4534(4) 0.0710 0.65(4) Uani D U P 1 1
C13 C 0.3229(13) 0.4431(5) 0.4221(4) 0.0518 0.65(4) Uani D U P 1 1
C14 C 0.4663(14) 0.4376(5) 0.4332(5) 0.0568 0.65(4) Uani D U P 1 1
C15 C 0.5361(15) 0.4826(6) 0.4485(5) 0.0642 0.65(4) Uani D U P 1 1
C58 C 0.2784(12) 0.5877(5) 0.6391(3) 0.0927 0.685(14) Uani D . P 2 1
N59 N 0.3020(14) 0.6197(5) 0.6606(3) 0.1315 0.685(14) Uani D . P 2 1
O53 O 0.2235(10) 0.6558(3) 0.55956(15) 0.0959 0.713(7) Uani D . P 5 1
C57 C 0.2288(10) 0.5486(5) 0.6125(3) 0.0879 0.685(14) Uani D . P 2 1
C113 C 0.314(3) 0.4485(7) 0.4218(7) 0.0501 0.35(4) Uani D U P 1 2
C118 C 0.249(2) 0.5013(8) 0.4200(7) 0.0484 0.35(4) Uani D U P 1 2
C117 C 0.314(2) 0.5466(7) 0.4360(7) 0.0466 0.35(4) Uani D U P 1 2
C119 C 0.5213(14) 0.5906(8) 0.4688(2) 0.0496 0.35(4) Uani D U P 1 2
C116 C 0.4460(19) 0.5407(7) 0.4534(5) 0.0474 0.35(4) Uani D U P 1 2
C115 C 0.508(2) 0.4874(7) 0.4555(6) 0.0466 0.35(4) Uani D U P 1 2
H11 H 0.3527 0.3818 0.2975 0.0367 1.0000 Uiso R . . . .
H31 H 0.5939 0.2926 0.2315 0.0457 1.0000 Uiso R . . . .
H41 H 0.5715 0.2147 0.2659 0.0499 1.0000 Uiso R . . . .
H51 H 0.4387 0.2194 0.3156 0.0478 1.0000 Uiso R . . . .
H211 H 0.6814 0.6697 0.4886 0.0960 1.0000 Uiso R . . . .
H212 H 0.7998 0.6144 0.4848 0.0962 1.0000 Uiso R . . . .
H222 H 0.8730 0.7088 0.4696 0.0929 1.0000 Uiso R . . . .
H221 H 0.9436 0.6528 0.4497 0.0929 1.0000 Uiso R . . . .
H241 H 0.8915 0.7662 0.4175 0.0771 1.0000 Uiso R . . . .
H242 H 0.9608 0.7089 0.3975 0.0771 1.0000 Uiso R . . . .
H252 H 0.7146 0.7800 0.3847 0.0549 1.0000 Uiso R . . . .
H251 H 0.8376 0.7653 0.3577 0.0549 1.0000 Uiso R . . . .
H271 H 0.4899 0.7364 0.3559 0.0551 1.0000 Uiso R . . . .
H272 H 0.6105 0.7519 0.3286 0.0548 1.0000 Uiso R . . . .
H291 H 0.3076 0.6742 0.3379 0.0560 1.0000 Uiso R . . . .
H301 H 0.2193 0.6030 0.3033 0.0550 1.0000 Uiso R . . . .
H321 H 0.6149 0.5953 0.2583 0.0423 1.0000 Uiso R . . . .
H331 H 0.6982 0.6663 0.2922 0.0467 1.0000 Uiso R . . . .
H351 H 0.4376 0.5581 0.2144 0.0411 1.0000 Uiso R . . . .
H352 H 0.5316 0.5156 0.2364 0.0411 1.0000 Uiso R . . . .
H361 H 0.2500 0.4885 0.2136 0.0438 1.0000 Uiso R . . . .
H362 H 0.3916 0.4688 0.1942 0.0440 1.0000 Uiso R . . . .
H432 H 0.4650 0.5054 0.3264 0.0971 1.0000 Uiso R . . . .
H431 H 0.3208 0.5143 0.3475 0.0972 1.0000 Uiso R . . . .
H433 H 0.4428 0.4720 0.3595 0.0970 1.0000 Uiso R . . . .
H462 H 0.1894 0.7477 0.4638 0.0839 1.0000 Uiso R . . . .
H461 H 0.3031 0.7969 0.4582 0.0838 1.0000 Uiso R . . . .
H463 H 0.1877 0.7825 0.4303 0.0838 1.0000 Uiso R . . . .
H171 H 0.2718 0.5723 0.4450 0.0690 0.65(4) Uiso R . P 1 1
H181 H 0.1547 0.4988 0.4183 0.0630 0.65(4) Uiso R . P 1 1
H191 H 0.5854 0.5662 0.4910 0.0850 0.65(4) Uiso R . P 1 1
H192 H 0.4626 0.6083 0.4771 0.0850 0.65(4) Uiso R . P 1 1
H141 H 0.5099 0.4020 0.4330 0.0669 0.65(4) Uiso R . P 1 1
H151 H 0.6315 0.4785 0.4566 0.0700 0.65(4) Uiso R . P 1 1
H572 H 0.3135 0.5300 0.6031 0.1471 0.685(14) Uiso R . P 2 1
H571 H 0.1651 0.5208 0.6228 0.1470 0.685(14) Uiso R . P 2 1
H573 H 0.1764 0.5678 0.5947 0.1470 0.685(14) Uiso R . P 2 1
H1181 H 0.1522 0.5046 0.4124 0.0560 0.35(4) Uiso R . P 1 2
H1171 H 0.2652 0.5810 0.4375 0.0519 0.35(4) Uiso R . P 1 2
H1192 H 0.5408 0.5817 0.4924 0.0620 0.35(4) Uiso R . P 1 2
H1191 H 0.4544 0.6226 0.4673 0.0619 0.35(4) Uiso R . P 1 2
H1151 H 0.5998 0.4836 0.4654 0.0640 0.35(4) Uiso R . P 1 2
H371 H 0.2998 0.4259 0.2540 0.0399 1.0000 Uiso R . . . .
H231 H 0.7301 0.7332 0.4390 0.0742 1.0000 Uiso R . . . .
H261 H 0.7501 0.6805 0.3523 0.0640 1.0000 Uiso R . . . .
H91 H 0.1580 0.3565 0.3251 0.0459 1.0000 Uiso R . . . .
O112 O 0.2685(15) 0.4048(8) 0.4010(7) 0.0470 0.35(4) Uani D U P 1 2
O12 O 0.2599(11) 0.3965(5) 0.4075(4) 0.0472 0.65(4) Uani D U P 1 1
C111 C 0.1221(19) 0.4079(6) 0.3869(9) 0.0441 0.35(4) Uani D U P 1 2
C11 C 0.1173(11) 0.4031(4) 0.3925(5) 0.0465 0.65(4) Uani D U P 1 1
H1111 H 0.0402 0.4193 0.4010 0.0690 0.35(4) Uiso R . P 1 2
H1112 H 0.1382 0.4363 0.3695 0.0688 0.35(4) Uiso R . P 1 2
H111 H 0.0537 0.4071 0.4119 0.0449 0.65(4) Uiso R . P 1 1
H112 H 0.1065 0.4358 0.3778 0.0449 0.65(4) Uiso R . P 1 1
C114 C 0.441(3) 0.4413(7) 0.4405(6) 0.0507 0.35(4) Uani D U P 1 2
H1141 H 0.4929 0.4077 0.4380 0.0600 0.35(4) Uiso R . P 1 2
H201 H 0.7295 0.5802 0.4466 0.0686 0.65(4) Uiso R . P 1 1
H202 H 0.7167 0.5754 0.4479 0.0686 0.35(4) Uiso R . P 1 2
H101 H 0.0953 0.3196 0.3875 0.0528 0.65(4) Uiso R . P 1 1
H102 H -0.0133 0.3531 0.3648 0.0528 0.65(4) Uiso R . P 1 1
H103 H 0.1024 0.3218 0.3886 0.0528 0.35(4) Uiso R . P 1 2
H104 H -0.0140 0.3497 0.3652 0.0528 0.35(4) Uiso R . P 1 2
Cl147 Cl 0.9174(5) 0.57326(14) 0.35795(8) 0.0793 0.227(5) Uani D . P 4 2
O151 O 0.7914(12) 0.5419(6) 0.3474(4) 0.1069 0.227(5) Uani D . P 4 2
H601 H 0.0104 0.5025 0.5351 0.0941 0.5000 Uiso R . . 3 2
H602 H 0.1404 0.5124 0.5102 0.0941 0.5000 Uiso R . . 3 2
H603 H 0.0688 0.4532 0.5131 0.0941 0.5000 Uiso R . . 3 2
O155 O 0.3478(12) 0.6810(6) 0.5262(4) 0.0795 0.287(7) Uani D . P 5 2
O154 O 0.1005(18) 0.7058(7) 0.5354(5) 0.0900 0.287(7) Uani D . P 5 2
O153 O 0.190(2) 0.6176(7) 0.5536(4) 0.1033 0.287(7) Uani D . P 5 2
O55 O 0.0109(5) 0.6301(3) 0.53470(19) 0.0843 0.713(7) Uani D . P 5 1
O56 O 0.2139(11) 0.6319(5) 0.5009(2) 0.1058 0.713(7) Uani D . P 5 1
O156 O 0.1586(16) 0.6377(8) 0.4964(4) 0.0712 0.287(7) Uani D . P 5 2
Cl152 Cl 0.1998(9) 0.6604(4) 0.5282(2) 0.0702 0.287(7) Uani D . P 5 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0070 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.2710 1.2020 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1250 0.1500 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 C6 121.0(4) yes
C2 . C1 H11 119.4 no
C6 . C1 H11 119.6 no
C1 . C2 C3 119.4(4) yes
C1 . C2 C38 120.7(4) yes
C3 . C2 C38 119.9(4) yes
C2 . C3 C4 119.8(4) yes
C2 . C3 H31 119.9 no
C4 . C3 H31 120.3 no
C3 . C4 C5 120.9(4) yes
C3 . C4 H41 120.1 no
C5 . C4 H41 119.1 no
C4 . C5 C6 119.4(4) yes
C4 . C5 H51 120.7 no
C6 . C5 H51 119.9 no
C5 . C6 C1 119.5(4) yes
C5 . C6 C7 118.9(4) yes
C1 . C6 C7 121.6(4) yes
C6 . C7 O8 122.0(4) yes
C6 . C7 N9 115.1(4) yes
O8 . C7 N9 122.9(4) yes
C7 . N9 C10 123.7(4) yes
C7 . N9 H91 117.7 no
C10 . N9 H91 117.7 no
N9 . C10 C11 115.2(8) yes
N9 . C10 H101 109.0 no
C11 . C10 H101 106.9 no
N9 . C10 H102 109.2 no
C11 . C10 H102 106.9 no
H101 . C10 H102 109.5 no
N9 . C10 C111 107.7(14) yes
N9 . C10 H103 109.2 no
C111 . C10 H103 110.9 no
N9 . C10 H104 109.4 no
C111 . C10 H104 109.7 no
H103 . C10 H104 109.8 no
O48 . Cl47 O49 109.7(3) yes
O48 . Cl47 O50 114.7(3) yes
O49 . Cl47 O50 110.5(3) yes
O48 . Cl47 O51 104.4(3) yes
O49 . Cl47 O51 112.4(3) yes
O50 . Cl47 O51 105.0(3) yes
Cl47 . O48 Cu40 130.7(3) yes
Cu40 . O48 Cl147 117.4(3) yes
O54 . Cl52 O53 110.6(4) yes
O54 . Cl52 O55 108.7(5) yes
O53 . Cl52 O55 104.2(5) yes
O54 . Cl52 O56 112.2(6) yes
O53 . Cl52 O56 114.6(7) yes
O55 . Cl52 O56 106.0(6) yes
C21 . N20 Cu40 106.1(3) yes
C21 . N20 C19 109.07(7) yes
Cu40 . N20 C19 126.6(8) yes
C21 . N20 H201 102.5 no
Cu40 . N20 H201 102.7 no
C19 . N20 H201 107.3 no
C21 . N20 Cu40 106.1(3) yes
C21 . N20 C119 109.09(7) yes
Cu40 . N20 C119 117.4(8) yes
C21 . N20 H202 108.2 no
Cu40 . N20 H202 108.4 no
C119 . N20 H202 107.3 no
N20 . C21 C22 109.24(5) yes
N20 . C21 Cu40 44.23(18) yes
C22 . C21 Cu40 73.30(8) yes
N20 . C21 H211 112.6 no
C22 . C21 H211 113.1 no
Cu40 . C21 H211 105.4 no
N20 . C21 H212 93.9 no
C22 . C21 H212 101.0 no
Cu40 . C21 H212 125.8 no
H211 . C21 H212 124.8 no
C21 . C22 N23 105.81(5) yes
C21 . C22 Cu40 76.53(8) yes
N23 . C22 Cu40 41.82(17) yes
C21 . C22 H222 102.1 no
N23 . C22 H222 92.2 no
Cu40 . C22 H222 127.5 no
C21 . C22 H221 115.0 no
N23 . C22 H221 116.7 no
Cu40 . C22 H221 104.7 no
H222 . C22 H221 121.7 no
C22 . N23 C24 114.68(5) yes
C22 . N23 Cu40 108.8(3) yes
C24 . N23 Cu40 110.1(2) yes
C22 . N23 H231 108.6 no
C24 . N23 H231 107.6 no
Cu40 . N23 H231 106.7 no
N23 . C24 C25 105.80(5) yes
N23 . C24 Cu40 41.01(16) yes
C25 . C24 Cu40 76.20(8) yes
N23 . C24 H241 93.1 no
C25 . C24 H241 103.1 no
Cu40 . C24 H241 127.4 no
N23 . C24 H242 114.0 no
C25 . C24 H242 113.8 no
Cu40 . C24 H242 102.1 no
H241 . C24 H242 124.0 no
C24 . C25 N26 109.25(5) yes
C24 . C25 H252 108.7 no
N26 . C25 H252 109.1 no
C24 . C25 H251 111.1 no
N26 . C25 H251 110.0 no
H252 . C25 H251 108.7 no
C25 . N26 C27 109.10(5) yes
C25 . N26 Cu40 107.5(2) yes
C27 . N26 Cu40 120.1(2) yes
C25 . N26 H261 106.6 no
C27 . N26 H261 106.2 no
Cu40 . N26 H261 106.5 no
N26 . C27 C28 113.1(3) yes
N26 . C27 H271 109.8 no
C28 . C27 H271 108.9 no
N26 . C27 H272 108.0 no
C28 . C27 H272 107.7 no
H271 . C27 H272 109.4 no
C27 . C28 C29 120.98(5) yes
C27 . C28 C33 120.91(5) yes
C29 . C28 C33 118.11(5) yes
C28 . C29 C30 121.23(6) yes
C28 . C29 H291 118.7 no
C30 . C29 H291 120.1 no
C29 . C30 C31 119.83(6) yes
C29 . C30 H301 120.1 no
C31 . C30 H301 120.1 no
C30 . C31 C32 119.59(6) yes
C30 . C31 O34 116.58(16) yes
C32 . C31 O34 123.84(16) yes
C31 . C32 C33 119.84(6) yes
C31 . C32 H321 121.3 no
C33 . C32 H321 118.9 no
C28 . C33 C32 121.31(6) yes
C28 . C33 H331 119.2 no
C32 . C33 H331 119.5 no
C31 . O34 C35 117.64(9) yes
O34 . C35 C36 107.37(9) yes
O34 . C35 H351 108.7 no
C36 . C35 H351 110.6 no
O34 . C35 H352 111.5 no
C36 . C35 H352 108.5 no
H351 . C35 H352 110.1 no
C35 . C36 N37 112.3(3) yes
C35 . C36 H361 108.0 no
N37 . C36 H361 108.4 no
C35 . C36 H362 109.9 no
N37 . C36 H362 109.3 no
H361 . C36 H362 108.8 no
C36 . N37 C38 121.2(3) yes
C36 . N37 H371 118.5 no
C38 . N37 H371 118.4 no
C2 . C38 N37 115.6(4) yes
C2 . C38 O39 121.8(4) yes
N37 . C38 O39 122.6(4) yes
N20 . Cu40 N26 162.47(14) yes
N20 . Cu40 N23 83.49(13) yes
N26 . Cu40 N23 83.19(12) yes
N20 . Cu40 O48 79.93(15) yes
N26 . Cu40 O48 87.77(12) yes
N23 . Cu40 O48 85.79(14) yes
N20 . Cu40 C22 56.49(11) yes
N26 . Cu40 C22 107.79(11) yes
N23 . Cu40 C22 29.34(11) yes
O48 . Cu40 C22 71.57(14) yes
N20 . Cu40 C24 107.88(12) yes
N26 . Cu40 C24 56.47(10) yes
N23 . Cu40 C24 28.88(10) yes
O48 . Cu40 C24 75.63(12) yes
C22 . Cu40 C24 51.49(8) yes
N20 . Cu40 C21 29.65(11) yes
N26 . Cu40 C21 137.05(11) yes
N23 . Cu40 C21 54.25(10) yes
O48 . Cu40 C21 84.02(13) yes
C22 . Cu40 C21 30.17(8) yes
N20 . Cu40 N41 94.30(15) yes
N26 . Cu40 N41 95.52(14) yes
N23 . Cu40 N41 164.62(16) yes
O48 . Cu40 N41 78.84(16) yes
C22 . Cu40 N41 141.05(16) yes
N20 . Cu40 N44 96.01(18) yes
N26 . Cu40 N44 97.11(16) yes
N23 . Cu40 N44 98.17(15) yes
O48 . Cu40 N44 174.02(15) yes
C22 . Cu40 N44 109.92(15) yes
C24 . Cu40 C21 80.69(10) yes
C24 . Cu40 N41 142.27(15) yes
C21 . Cu40 N41 123.73(15) yes
C24 . Cu40 N44 109.95(15) yes
C21 . Cu40 N44 94.63(15) yes
N41 . Cu40 N44 97.20(17) yes
Cu40 . N41 C42 179.0(4) yes
N41 . C42 C43 178.3(6) yes
C42 . C43 H432 110.0 no
C42 . C43 H431 109.3 no
H432 . C43 H431 108.9 no
C42 . C43 H433 112.3 no
H432 . C43 H433 107.8 no
H431 . C43 H433 108.6 no
Cu40 . N44 C45 163.9(4) yes
N44 . C45 C46 177.4(6) yes
C45 . C46 H462 109.4 no
C45 . C46 H461 109.6 no
H462 . C46 H461 109.6 no
C45 . C46 H463 109.5 no
H462 . C46 H463 110.0 no
H461 . C46 H463 108.8 no
C60 2_566 C60 N61 169.3(13) yes
H601 . C60 H602 109.5 no
H601 . C60 H603 109.5 no
H602 . C60 H603 109.5 no
C18 . C17 C16 121.28(6) yes
C18 . C17 H171 120.2 no
C16 . C17 H171 118.4 no
C17 . C18 C13 119.82(6) yes
C17 . C18 H181 119.2 no
C13 . C18 H181 120.3 no
N20 . C19 C16 116.0(6) yes
N20 . C19 H191 104.4 no
C16 . C19 H191 107.6 no
N20 . C19 H192 111.1 no
C16 . C19 H192 107.6 no
H191 . C19 H192 109.9 no
C19 . C16 C17 120.91(6) yes
C19 . C16 C15 120.91(6) yes
C17 . C16 C15 118.12(6) yes
C18 . C13 C14 119.58(6) yes
C18 . C13 O12 123.5(4) yes
C14 . C13 O12 116.8(4) yes
C13 . C14 C15 119.84(6) yes
C13 . C14 H141 118.9 no
C15 . C14 H141 120.7 no
C16 . C15 C14 121.30(6) yes
C16 . C15 H151 119.0 no
C14 . C15 H151 119.7 no
N59 . C58 C57 172.9(13) yes
C58 . C57 H572 108.9 no
C58 . C57 H571 107.8 no
H572 . C57 H571 109.0 no
C58 . C57 H573 112.2 no
H572 . C57 H573 109.0 no
H571 . C57 H573 109.8 no
C118 . C113 O112 121.4(7) yes
C118 . C113 C114 119.56(7) yes
O112 . C113 C114 118.2(6) yes
C113 . C118 C117 119.82(7) yes
C113 . C118 H1181 119.4 no
C117 . C118 H1181 119.2 no
C118 . C117 C116 121.27(7) yes
C118 . C117 H1171 120.2 no
C116 . C117 H1171 118.1 no
N20 . C119 C116 115.7(9) yes
N20 . C119 H1192 109.6 no
C116 . C119 H1192 107.6 no
N20 . C119 H1191 105.8 no
C116 . C119 H1191 108.0 no
H1192 . C119 H1191 110.0 no
C119 . C116 C117 120.94(6) yes
C119 . C116 C115 120.93(6) yes
C117 . C116 C115 118.11(6) yes
C116 . C115 H1151 118.6 no
C116 . C115 C114 121.28(7) yes
H1151 . C115 C114 119.9 no
C113 . O112 C111 117.61(10) yes
C13 . O12 C11 117.62(10) yes
C10 . C111 O112 107.40(10) yes
C10 . C111 H1111 107.8 no
O112 . C111 H1111 119.8 no
C10 . C111 H1112 112.6 no
O112 . C111 H1112 100.0 no
H1111 . C111 H1112 109.2 no
C10 . C11 O12 107.38(10) yes
C10 . C11 H111 113.0 no
O12 . C11 H111 102.5 no
C10 . C11 H112 109.0 no
O12 . C11 H112 115.2 no
H111 . C11 H112 109.7 no
C115 . C114 C113 119.82(7) yes
C115 . C114 H1141 120.1 no
C113 . C114 H1141 118.1 no
O49 . Cl147 O50 110.3(3) yes
O49 . Cl147 O48 109.7(3) yes
O50 . Cl147 O48 114.8(3) yes
O49 . Cl147 O151 111.5(7) yes
O50 . Cl147 O151 104.6(7) yes
O48 . Cl147 O151 105.7(7) yes
O153 . Cl152 O154 110.8(8) yes
O153 . Cl152 O155 109.8(7) yes
O154 . Cl152 O155 110.1(8) yes
O153 . Cl152 O156 109.9(8) yes
O154 . Cl152 O156 107.2(7) yes
O155 . Cl152 O156 108.9(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.388(6) yes
C1 C6 . 1.378(6) yes
C1 H11 . 0.927 no
C2 C3 . 1.392(6) yes
C2 C38 . 1.499(6) yes
C3 C4 . 1.372(7) yes
C3 H31 . 0.934 no
C4 C5 . 1.393(7) yes
C4 H41 . 0.919 no
C5 C6 . 1.394(6) yes
C5 H51 . 0.920 no
C6 C7 . 1.497(6) yes
C7 O8 . 1.232(5) yes
C7 N9 . 1.349(6) yes
N9 C10 . 1.445(6) yes
N9 H91 . 0.853 no
C10 C11 . 1.505(7) yes
C10 H101 . 0.950 no
C10 H102 . 0.950 no
C10 C111 . 1.514(8) yes
C10 H103 . 0.946 no
C10 H104 . 0.950 no
Cl47 O48 . 1.4243(9) yes
Cl47 O49 . 1.4222(9) yes
Cl47 O50 . 1.4225(9) yes
Cl47 O51 . 1.4236(10) yes
O48 Cu40 . 2.829(4) yes
O48 Cu40 . 2.829(4) yes
O48 Cl147 . 1.4221(10) yes
O49 Cl147 . 1.4250(10) yes
O50 Cl147 . 1.4227(10) yes
Cl52 O54 . 1.4237(10) yes
Cl52 O53 . 1.4229(10) yes
Cl52 O55 . 1.4233(10) yes
Cl52 O56 . 1.4229(10) yes
N20 C21 . 1.480(4) yes
N20 Cu40 . 2.086(4) yes
N20 C19 . 1.474(6) yes
N20 H201 . 0.950 no
N20 C21 . 1.480(4) yes
N20 Cu40 . 2.086(4) yes
N20 C119 . 1.478(6) yes
N20 H202 . 0.957 no
C21 C22 . 1.485(4) yes
C21 Cu40 . 2.873(3) yes
C21 H211 . 0.964 no
C21 H212 . 0.953 no
C22 N23 . 1.465(4) yes
C22 Cu40 . 2.830(3) yes
C22 H222 . 0.952 no
C22 H221 . 0.962 no
N23 C24 . 1.467(4) yes
N23 Cu40 . 1.994(4) yes
N23 H231 . 0.880 no
C24 C25 . 1.495(3) yes
C24 Cu40 . 2.853(3) yes
C24 H241 . 0.957 no
C24 H242 . 0.959 no
C25 N26 . 1.485(4) yes
C25 H252 . 0.980 no
C25 H251 . 0.968 no
N26 C27 . 1.489(4) yes
N26 Cu40 . 2.071(3) yes
N26 H261 . 0.887 no
C27 C28 . 1.503(4) yes
C27 H271 . 0.969 no
C27 H272 . 0.967 no
C28 C29 . 1.380(4) yes
C28 C33 . 1.386(4) yes
C29 C30 . 1.386(4) yes
C29 H291 . 0.928 no
C30 C31 . 1.384(4) yes
C30 H301 . 0.930 no
C31 C32 . 1.379(4) yes
C31 O34 . 1.374(3) yes
C32 C33 . 1.384(4) yes
C32 H321 . 0.919 no
C33 H331 . 0.924 no
O34 C35 . 1.438(4) yes
C35 C36 . 1.498(5) yes
C35 H351 . 0.970 no
C35 H352 . 0.959 no
C36 N37 . 1.456(5) yes
C36 H361 . 0.962 no
C36 H362 . 0.960 no
N37 C38 . 1.337(5) yes
N37 H371 . 0.845 no
C38 O39 . 1.236(5) yes
Cu40 N41 . 2.009(4) yes
Cu40 N44 . 2.190(5) yes
N41 C42 . 1.133(7) yes
C42 C43 . 1.461(8) yes
C43 H432 . 0.956 no
C43 H431 . 0.967 no
C43 H433 . 0.960 no
N44 C45 . 1.152(7) yes
C45 C46 . 1.433(8) yes
C46 H462 . 0.957 no
C46 H461 . 0.965 no
C46 H463 . 0.952 no
C60 C60 2_566 1.462(13) yes
C60 N61 . 1.114(13) yes
C60 H601 . 0.950 no
C60 H602 . 0.950 no
C60 H603 . 0.950 no
C17 C18 . 1.378(5) yes
C17 C16 . 1.380(5) yes
C17 H171 . 0.927 no
C18 C13 . 1.386(5) yes
C18 H181 . 0.928 no
C19 C16 . 1.489(5) yes
C19 H191 . 0.973 no
C19 H192 . 0.972 no
C16 C15 . 1.383(5) yes
C13 C14 . 1.376(5) yes
C13 O12 . 1.371(6) yes
C14 C15 . 1.381(5) yes
C14 H141 . 0.930 no
C15 H151 . 0.927 no
C58 N59 . 1.158(13) yes
C58 C57 . 1.475(13) yes
C57 H572 . 0.959 no
C57 H571 . 0.967 no
C57 H573 . 0.963 no
C113 C118 . 1.385(5) yes
C113 O112 . 1.385(8) yes
C113 C114 . 1.379(5) yes
C118 C117 . 1.383(5) yes
C118 H1181 . 0.927 no
C117 C116 . 1.382(5) yes
C117 H1171 . 0.929 no
C119 C116 . 1.496(6) yes
C119 H1192 . 0.974 no
C119 H1191 . 0.973 no
C116 C115 . 1.383(5) yes
C115 H1151 . 0.925 no
C115 C114 . 1.385(5) yes
O112 C111 . 1.439(9) yes
O12 C11 . 1.428(7) yes
C111 H1111 . 0.965 no
C111 H1112 . 0.974 no
C11 H111 . 0.966 no
C11 H112 . 0.974 no
C114 H1141 . 0.931 no
Cl147 O151 . 1.4233(10) yes
O155 Cl152 . 1.426(9) yes
O154 Cl152 . 1.430(9) yes
O153 Cl152 . 1.433(9) yes
O156 Cl152 . 1.423(9) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C24 H241 O53 7_566 136.9 0.957 2.560 3.324(13) yes
C24 H241 O155 7_566 148.4 0.957 2.591 3.442(13) yes
C32 H321 O34 6_555 153.10 0.919 2.549 3.394(13) yes
C46 H462 O54 . 156.67 0.957 2.487 3.387(13) yes
C46 H461 O55 7_566 156.49 0.965 2.570 3.477(13) yes
C46 H463 O8 8_555 133.30 0.952 2.505 3.233(13) yes
C19 H192 O56 . 151.3 0.972 2.502 3.387(13) yes
C119 H192 O56 . 157.4 0.752 2.502 3.210(13) yes
C15 H151 N61 2_666 150.2 0.927 2.468 3.305(13) yes
C115 H151 N61 2_666 149.2 1.140 2.468 3.497(13) yes
C57 H572 C14 2_666 134.2 0.959 2.575 3.316(13) yes
C57 H572 C15 2_666 144.6 0.959 2.475 3.304(13) yes
C57 H571 O50 2_666 168.4 0.967 2.497 3.450(13) yes
C57 H571 O151 2_666 131.4 0.967 1.938 2.677(13) yes
C57 H573 O53 . 134.8 0.963 2.547 3.297(13) yes
C57 H573 O153 . 146.8 0.963 2.016 2.871(13) yes
C119 H1191 N44 . 128.7 0.973 2.570 3.268(13) yes
C119 H1191 O56 . 124.2 0.973 2.560 3.210(13) yes
N37 H371 O39 6_455 157.41 0.845 2.272 3.069(13) yes
N23 H231 O54 7_566 159.51 0.880 2.252 3.092(13) yes
N23 H231 O154 7_566 175.7 0.880 2.120 2.998(13) yes
N26 H261 O49 . 159.04 0.887 2.206 3.050(13) yes
N9 H91 O39 6_455 173.37 0.853 2.172 3.021(13) yes
C111 H111 O55 2_566 153.5 1.166 2.367 3.451(13) yes
C11 H111 O55 2_566 145.4 0.966 2.367 3.210(13) yes
N20 H201 N61 2_666 150.1 0.950 2.212 3.072(13) yes
N20 H202 N61 2_666 151.4 0.957 2.197 3.072(13) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
1 0 8 x
