#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:03:09 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231516 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/33/4003322.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_4003322
loop_
_publ_author_name
'Nguyen, Thuy-Ai D.'
'Jones, Zachary R.'
'Leto, Domenick F.'
'Wu, Guang'
'Scott, Susannah L.'
'Hayton, Trevor W.'
_publ_section_title
;
 Ligand-Exchange-Induced Growth of an Atomically Precise Cu29 Nanocluster
 from a Smaller Cluster
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8385
_journal_paper_doi               10.1021/acs.chemmater.6b03879
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C387 H291 Cl5 Cu29 N24'
_chemical_formula_weight         7297.33
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   22.4465(9)
_cell_length_b                   22.4465(9)
_cell_length_c                   38.2453(18)
_cell_measurement_reflns_used    1277
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      102.958
_cell_measurement_theta_min      37.882
_cell_volume                     16688.1(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_av_unetI/netI     0.1345
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41840
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.047
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue_black
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             7414
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1131
_refine_ls_number_reflns         14483
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.3333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1888
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                8791
_reflns_number_total             14483
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm6b03879_si_001.cif
_cod_data_source_block           BN_Complex_2
_cod_original_cell_volume        16688.1(16)
_cod_database_code               4003322
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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
C1 C 0.3057(11) 0.4260(10) 0.1403(6) 0.041(6) Uani 1 1 d . . .
H1 H 0.2702 0.4374 0.1396 0.049 Uiso 1 1 calc R U .
C2 C 0.3081(10) 0.3864(10) 0.1682(6) 0.039(5) Uani 1 1 d . . .
H2 H 0.2737 0.3707 0.1858 0.046 Uiso 1 1 calc R U .
C3 C 0.3599(10) 0.3698(10) 0.1704(6) 0.038(5) Uani 1 1 d . . .
C4 C 0.4075(9) 0.3913(10) 0.1438(6) 0.036(5) Uani 1 1 d . . .
C5 C 0.4624(10) 0.3749(10) 0.1397(6) 0.042(4) Uani 1 1 d . . .
H5 H 0.4659 0.3451 0.1562 0.050 Uiso 1 1 calc R U .
C6 C 0.5085(11) 0.4009(10) 0.1132(6) 0.042(4) Uani 1 1 d . . .
H6 H 0.5440 0.3896 0.1123 0.050 Uiso 1 1 calc R U .
C7 C 0.5064(10) 0.4441(8) 0.0868(6) 0.038(6) Uani 1 1 d . . .
C8 C 0.5537(11) 0.4748(11) 0.0583(6) 0.046(6) Uani 1 1 d . . .
C9 C 0.5422(9) 0.5101(9) 0.0338(6) 0.034(5) Uani 1 1 d . . .
H9 H 0.5723 0.5290 0.0143 0.041 Uiso 1 1 calc R U .
C10 C 0.4857(9) 0.5188(10) 0.0373(5) 0.033(5) Uani 1 1 d . . .
H10 H 0.4798 0.5455 0.0198 0.039 Uiso 1 1 calc R U .
C11 C 0.4508(10) 0.4574(9) 0.0872(5) 0.034(5) Uani 1 1 d . . .
C12 C 0.4030(9) 0.4328(9) 0.1161(5) 0.031(5) Uani 1 1 d . . .
C13 C 0.3594(12) 0.3281(12) 0.2005(7) 0.055(5) Uani 1 1 d . . .
C14 C 0.2966(14) 0.2639(13) 0.2057(7) 0.073(6) Uani 1 1 d . . .
H14 H 0.2594 0.2491 0.1897 0.088 Uiso 1 1 calc R U .
C15 C 0.2916(17) 0.2239(15) 0.2346(9) 0.094(11) Uani 1 1 d . . .
H15 H 0.2499 0.1826 0.2395 0.113 Uiso 1 1 calc R U .
C16 C 0.3460(19) 0.2444(18) 0.2550(8) 0.088(10) Uani 1 1 d . . .
H16 H 0.3427 0.2161 0.2742 0.106 Uiso 1 1 calc R U .
C17 C 0.4087(18) 0.3064(17) 0.2497(8) 0.084(10) Uani 1 1 d . . .
H17 H 0.4457 0.3185 0.2655 0.101 Uiso 1 1 calc R U .
C18 C 0.4177(15) 0.3503(14) 0.2218(7) 0.073(6) Uani 1 1 d . . .
H18 H 0.4598 0.3916 0.2175 0.088 Uiso 1 1 calc R U .
C19 C 0.6198(12) 0.4672(11) 0.0547(7) 0.055(5) Uani 1 1 d . . .
C20 C 0.6606(10) 0.4805(11) 0.0837(7) 0.054(7) Uani 1 1 d . . .
H20 H 0.6454 0.4877 0.1057 0.065 Uiso 1 1 calc R U .
C21 C 0.7233(13) 0.4836(14) 0.0812(9) 0.080(9) Uani 1 1 d . . .
H21 H 0.7555 0.4990 0.0998 0.096 Uiso 1 1 calc R U .
C22 C 0.7361(14) 0.4626(16) 0.0492(11) 0.100(12) Uani 1 1 d . . .
H22 H 0.7753 0.4570 0.0478 0.120 Uiso 1 1 calc R U .
C23 C 0.6961(13) 0.4488(14) 0.0190(8) 0.073(8) Uani 1 1 d . . .
H23 H 0.7090 0.4382 -0.0028 0.087 Uiso 1 1 calc R U .
C24 C 0.6363(11) 0.4520(12) 0.0232(7) 0.056(7) Uani 1 1 d . . .
H24 H 0.6067 0.4434 0.0038 0.067 Uiso 1 1 calc R U .
C25 C 0.2046(10) 0.5024(9) -0.1109(6) 0.036(5) Uani 1 1 d . . .
H25 H 0.2013 0.5418 -0.1050 0.044 Uiso 1 1 calc R U .
C26 C 0.1687(10) 0.4643(10) -0.1391(5) 0.039(5) Uani 1 1 d . . .
H26 H 0.1401 0.4768 -0.1517 0.047 Uiso 1 1 calc R U .
C27 C 0.1733(9) 0.4081(10) -0.1494(5) 0.036(5) Uani 1 1 d . . .
C28 C 0.2155(9) 0.3918(11) -0.1306(6) 0.043(6) Uani 1 1 d . . .
C29 C 0.2316(11) 0.3381(10) -0.1383(6) 0.049(6) Uani 1 1 d . . .
H29 H 0.2123 0.3117 -0.1589 0.059 Uiso 1 1 calc R U .
C30 C 0.2705(11) 0.3232(11) -0.1191(7) 0.056(7) Uani 1 1 d . . .
H30 H 0.2799 0.2885 -0.1270 0.067 Uiso 1 1 calc R U .
C31 C 0.2999(9) 0.3573(9) -0.0865(5) 0.031(5) Uani 1 1 d . . .
C32 C 0.3433(10) 0.3452(10) -0.0649(6) 0.038(5) Uani 1 1 d . . .
C33 C 0.3688(10) 0.3848(11) -0.0369(6) 0.044(6) Uani 1 1 d . . .
H33 H 0.3960 0.3761 -0.0209 0.053 Uiso 1 1 calc R U .
C34 C 0.3568(9) 0.4388(9) -0.0301(5) 0.027(5) Uani 1 1 d . . .
H34 H 0.3765 0.4654 -0.0096 0.033 Uiso 1 1 calc R U .
C35 C 0.2919(9) 0.4140(9) -0.0783(5) 0.029(5) Uani 1 1 d . . .
C36 C 0.2494(9) 0.4313(10) -0.0995(6) 0.035(5) Uani 1 1 d . . .
C37 C 0.1343(11) 0.3702(15) -0.1818(7) 0.060(7) Uani 1 1 d . . .
C38 C 0.1420(14) 0.4105(19) -0.2128(8) 0.085(10) Uani 1 1 d . . .
H38 H 0.1748 0.4583 -0.2127 0.101 Uiso 1 1 calc R U .
C39 C 0.1044(14) 0.3825(17) -0.2414(8) 0.075(8) Uani 1 1 d . . .
H39 H 0.1095 0.4089 -0.2617 0.090 Uiso 1 1 calc R U .
C40 C 0.0580(14) 0.3134(16) -0.2398(8) 0.070(8) Uani 1 1 d . . .
H40 H 0.0306 0.2942 -0.2601 0.084 Uiso 1 1 calc R U .
C41 C 0.0466(12) 0.2717(13) -0.2151(7) 0.056(7) Uani 1 1 d . . .
H41 H 0.0130 0.2244 -0.2174 0.067 Uiso 1 1 calc R U .
C42 C 0.0893(13) 0.2999(15) -0.1808(8) 0.086(10) Uani 1 1 d . . .
H42 H 0.0849 0.2718 -0.1612 0.103 Uiso 1 1 calc R U .
C43 C 0.3581(11) 0.2884(11) -0.0714(7) 0.053(7) Uani 1 1 d . . .
C44 C 0.3086(13) 0.2234(11) -0.0782(7) 0.066(6) Uani 1 1 d . . .
H44 H 0.2620 0.2129 -0.0791 0.080 Uiso 1 1 calc R U .
C45 C 0.3239(16) 0.1707(13) -0.0839(10) 0.109(13) Uani 1 1 d . . .
H45 H 0.2882 0.1249 -0.0882 0.131 Uiso 1 1 calc R U .
C46 C 0.3903(14) 0.1865(14) -0.0831(9) 0.093(11) Uani 1 1 d . . .
H46 H 0.4004 0.1505 -0.0863 0.112 Uiso 1 1 calc R U .
C47 C 0.4440(13) 0.2523(14) -0.0780(7) 0.070(8) Uani 1 1 d . . .
H47 H 0.4903 0.2623 -0.0792 0.084 Uiso 1 1 calc R U .
C48 C 0.4280(12) 0.3046(11) -0.0708(7) 0.066(6) Uani 1 1 d . . .
H48 H 0.4636 0.3500 -0.0656 0.080 Uiso 1 1 calc R U .
C49 C 0.1882(9) 0.3413(9) 0.0025(6) 0.038(5) Uani 1 1 d . . .
H49 H 0.2203 0.3606 0.0211 0.045 Uiso 1 1 calc R U .
C50 C 0.1753(10) 0.2781(9) -0.0117(6) 0.045(6) Uani 1 1 d . . .
H50 H 0.1981 0.2552 -0.0027 0.054 Uiso 1 1 calc R U .
C51 C 0.1297(10) 0.2506(10) -0.0383(7) 0.049(6) Uani 1 1 d . . .
C52 C 0.0948(9) 0.2853(11) -0.0504(6) 0.044(6) Uani 1 1 d . . .
C53 C 0.0423(11) 0.2586(11) -0.0759(8) 0.071(9) Uani 1 1 d . . .
H53 H 0.0260 0.2131 -0.0842 0.085 Uiso 1 1 calc R U .
C54 C 0.0134(10) 0.2957(10) -0.0894(6) 0.042(6) Uani 1 1 d . . .
H54 H -0.0213 0.2761 -0.1069 0.051 Uiso 1 1 calc R U .
C55 C 0.0367(9) 0.3654(10) -0.0766(6) 0.034(5) Uani 1 1 d . . .
C56 C 0.0102(9) 0.4060(9) -0.0895(5) 0.032(5) Uani 1 1 d . . .
C57 C 0.0357(9) 0.4702(9) -0.0753(5) 0.028(5) Uani 1 1 d . . .
H57 H 0.0215 0.5009 -0.0839 0.034 Uiso 1 1 calc R U .
C58 C 0.0836(8) 0.4899(9) -0.0476(5) 0.028(5) Uani 1 1 d . . .
H58 H 0.0995 0.5337 -0.0371 0.034 Uiso 1 1 calc R U .
C59 C 0.0832(9) 0.3891(9) -0.0492(5) 0.028(5) Uani 1 1 d . . .
C60 C 0.1132(9) 0.3481(9) -0.0361(6) 0.031(5) Uani 1 1 d . . .
C61 C 0.1190(10) 0.1840(11) -0.0584(9) 0.058(5) Uani 1 1 d . . .
C62 C 0.1110(11) 0.1325(13) -0.0321(9) 0.087(7) Uani 1 1 d . . .
H62 H 0.1097 0.1383 -0.0076 0.104 Uiso 1 1 calc R U .
C63 C 0.1054(14) 0.0709(14) -0.0488(14) 0.126(13) Uani 1 1 d . . .
H63 H 0.1001 0.0337 -0.0347 0.151 Uiso 1 1 calc R U .
C64 C 0.1078(13) 0.0665(15) -0.0850(12) 0.120(18) Uani 1 1 d . . .
H64 H 0.1054 0.0267 -0.0951 0.144 Uiso 1 1 calc R U .
C65 C 0.1138(12) 0.1190(13) -0.1071(12) 0.126(13) Uani 1 1 d . . .
H65 H 0.1149 0.1137 -0.1316 0.151 Uiso 1 1 calc R U .
C66 C 0.1181(11) 0.1785(14) -0.0940(10) 0.087(7) Uani 1 1 d . . .
H66 H 0.1203 0.2134 -0.1088 0.104 Uiso 1 1 calc R U .
C67 C -0.0390(10) 0.3867(10) -0.1197(8) 0.058(5) Uani 1 1 d . . .
C68 C -0.0980(10) 0.3920(9) -0.1158(6) 0.041(5) Uani 1 1 d . . .
H68 H -0.1060 0.4075 -0.0941 0.049 Uiso 1 1 calc R U .
C69 C -0.1436(11) 0.3759(11) -0.1418(8) 0.058(7) Uani 1 1 d . . .
H69 H -0.1842 0.3782 -0.1377 0.070 Uiso 1 1 calc R U .
C70 C -0.1331(12) 0.3559(14) -0.1747(8) 0.070(8) Uani 1 1 d . . .
H70 H -0.1630 0.3484 -0.1938 0.084 Uiso 1 1 calc R U .
C71 C -0.0744(13) 0.3473(13) -0.1777(7) 0.066(8) Uani 1 1 d . . .
H71 H -0.0671 0.3303 -0.1991 0.079 Uiso 1 1 calc R U .
C72 C -0.0285(12) 0.3626(11) -0.1512(5) 0.046(6) Uani 1 1 d . . .
H72 H 0.0103 0.3568 -0.1542 0.056 Uiso 1 1 calc R U .
C73 C 0.0559(10) 0.4231(10) 0.1118(6) 0.037(5) Uani 1 1 d . . .
H73 H 0.0698 0.4127 0.0903 0.045 Uiso 1 1 calc R U .
C74 C -0.0118(9) 0.3776(9) 0.1245(5) 0.032(5) Uani 1 1 d . . .
H74 H -0.0433 0.3401 0.1104 0.039 Uiso 1 1 calc R U .
C75 C -0.0315(9) 0.3871(9) 0.1560(5) 0.028(5) Uani 1 1 d . . .
C76 C 0.0171(9) 0.4446(10) 0.1771(5) 0.036(5) Uani 1 1 d . . .
C77 C 0.0050(10) 0.4571(10) 0.2115(5) 0.033(5) Uani 1 1 d . . .
H77 H -0.0361 0.4253 0.2232 0.040 Uiso 1 1 calc R U .
C78 C 0.0522(10) 0.5145(11) 0.2277(6) 0.047(6) Uani 1 1 d . . .
H78 H 0.0431 0.5225 0.2510 0.057 Uiso 1 1 calc R U .
C79 C 0.1140(9) 0.5632(10) 0.2122(5) 0.036(5) Uani 1 1 d . . .
C80 C 0.1669(11) 0.6272(9) 0.2299(6) 0.038(5) Uani 1 1 d . . .
C81 C 0.2255(9) 0.6665(9) 0.2112(5) 0.029(5) Uani 1 1 d . . .
H81 H 0.2606 0.7084 0.2209 0.035 Uiso 1 1 calc R U .
C82 C 0.2351(9) 0.6468(9) 0.1783(5) 0.021(4) Uani 1 1 d . . .
H82 H 0.2767 0.6768 0.1665 0.026 Uiso 1 1 calc R U .
C83 C 0.1312(9) 0.5506(8) 0.1790(5) 0.027(5) Uani 1 1 d . . .
C84 C 0.0808(9) 0.4884(10) 0.1611(6) 0.036(6) Uani 1 1 d . . .
C85 C -0.1048(10) 0.3387(11) 0.1681(5) 0.044(6) Uani 1 1 d . . .
C86 C -0.1335(10) 0.2671(11) 0.1641(6) 0.052(7) Uani 1 1 d . . .
H86 H -0.1080 0.2486 0.1535 0.062 Uiso 1 1 calc R U .
C87 C -0.1984(11) 0.2253(12) 0.1759(7) 0.062(5) Uani 1 1 d . . .
H87 H -0.2174 0.1769 0.1740 0.074 Uiso 1 1 calc R U .
C88 C -0.2375(10) 0.2499(12) 0.1903(7) 0.060(7) Uani 1 1 d . . .
H88 H -0.2827 0.2195 0.1986 0.072 Uiso 1 1 calc R U .
C89 C -0.2101(11) 0.3191(14) 0.1923(7) 0.070(8) Uani 1 1 d . . .
H89 H -0.2379 0.3363 0.2015 0.085 Uiso 1 1 calc R U .
C90 C -0.1457(10) 0.3647(12) 0.1821(7) 0.062(5) Uani 1 1 d . . .
H90 H -0.1282 0.4128 0.1842 0.074 Uiso 1 1 calc R U .
C91 C 0.1554(11) 0.6479(10) 0.2650(6) 0.041(6) Uani 1 1 d . . .
C92 C 0.0941(14) 0.6501(10) 0.2700(7) 0.062(7) Uani 1 1 d . . .
H92 H 0.0613 0.6378 0.2517 0.074 Uiso 1 1 calc R U .
C93 C 0.0837(14) 0.6708(12) 0.3025(7) 0.058(7) Uani 1 1 d . . .
H93 H 0.0421 0.6708 0.3071 0.069 Uiso 1 1 calc R U .
C94 C 0.1330(14) 0.6914(10) 0.3282(6) 0.056(7) Uani 1 1 d . . .
H94 H 0.1264 0.7072 0.3501 0.067 Uiso 1 1 calc R U .
C95 C 0.1935(12) 0.6890(10) 0.3217(6) 0.048(6) Uani 1 1 d . . .
H95 H 0.2273 0.7022 0.3395 0.058 Uiso 1 1 calc R U .
C96 C 0.2038(12) 0.6683(10) 0.2909(6) 0.043(6) Uani 1 1 d . . .
H96 H 0.2452 0.6676 0.2868 0.051 Uiso 1 1 calc R U .
C200 C 0.1251(13) 0.2841(16) 0.2062(7) 0.104(11) Uiso 1 1 d D . .
H200 H 0.1116 0.2395 0.1974 0.124 Uiso 1 1 calc R U .
C201 C 0.1395(12) 0.2967(14) 0.2419(8) 0.107(11) Uiso 1 1 d D . .
H201 H 0.1354 0.2614 0.2572 0.128 Uiso 1 1 calc R U .
C202 C 0.1599(12) 0.3624(12) 0.2545(8) 0.081(8) Uiso 1 1 d D . .
H202 H 0.1716 0.3717 0.2785 0.097 Uiso 1 1 calc R U .
C203 C 0.1640(16) 0.4149(16) 0.2338(7) 0.116(12) Uiso 1 1 d D . .
H203 H 0.1733 0.4582 0.2427 0.139 Uiso 1 1 calc R U .
C204 C 0.1532(14) 0.3972(15) 0.1989(8) 0.093(10) Uiso 1 1 d D . .
H204 H 0.1633 0.4342 0.1834 0.112 Uiso 1 1 calc R U .
C205 C 0.1299(16) 0.3341(13) 0.1828(8) 0.108(11) Uiso 1 1 d D . .
H205 H 0.1184 0.3257 0.1587 0.130 Uiso 1 1 calc R U .
C206 C 0.3222(17) 0.1195(17) -0.0002(8) 0.119(12) Uiso 1 1 d D . .
H206 H 0.3475 0.1629 -0.0114 0.143 Uiso 1 1 calc R U .
C207 C 0.3559(17) 0.0834(15) 0.0089(7) 0.119(12) Uiso 1 1 d D . .
H207 H 0.4025 0.0991 0.0030 0.143 Uiso 1 1 calc R U .
C208 C 0.3150(15) 0.0222(15) 0.0274(7) 0.104(11) Uiso 1 1 d D . .
H208 H 0.3364 -0.0035 0.0339 0.125 Uiso 1 1 calc R U .
C209 C 0.2464(15) -0.0050(18) 0.0373(8) 0.113(12) Uiso 1 1 d D . .
H209 H 0.2211 -0.0484 0.0484 0.136 Uiso 1 1 calc R U .
C210 C 0.217(3) 0.037(2) 0.0295(12) 0.23(3) Uiso 1 1 d D . .
H210 H 0.1746 0.0263 0.0395 0.281 Uiso 1 1 calc R U .
C211 C 0.2523(18) 0.093(2) 0.0069(10) 0.154(16) Uiso 1 1 d D . .
H211 H 0.2284 0.1139 -0.0035 0.185 Uiso 1 1 calc R U .
C212 C 0.2878(14) 0.1969(15) 0.1073(8) 0.111(11) Uiso 1 1 d D . .
H212 H 0.2785 0.1621 0.1241 0.134 Uiso 1 1 calc R U .
C213 C 0.2513(16) 0.2323(12) 0.1046(7) 0.121(12) Uiso 1 1 d D . .
H213 H 0.2145 0.2200 0.1205 0.146 Uiso 1 1 calc R U .
C214 C 0.2644(12) 0.2843(12) 0.0804(6) 0.069(7) Uiso 1 1 d D . .
H214 H 0.2378 0.3065 0.0804 0.082 Uiso 1 1 calc R U .
C215 C 0.3172(13) 0.3027(15) 0.0562(7) 0.093(9) Uiso 1 1 d D . .
H215 H 0.3265 0.3369 0.0391 0.112 Uiso 1 1 calc R U .
C216 C 0.3563(17) 0.2704(16) 0.0575(9) 0.124(13) Uiso 1 1 d D . .
H216 H 0.3935 0.2830 0.0418 0.149 Uiso 1 1 calc R U .
C217 C 0.3394(15) 0.2193(16) 0.0822(8) 0.104(11) Uiso 1 1 d D . .
H217 H 0.3660 0.1972 0.0820 0.125 Uiso 1 1 calc R U .
C218 C 0.2473(16) 0.1507(15) 0.8327(8) 0.110(11) Uiso 1 1 d D . .
H218 H 0.2922 0.1796 0.8418 0.132 Uiso 1 1 calc R U .
C219 C 0.2168(18) 0.1792(19) 0.8113(7) 0.129(13) Uiso 1 1 d D . .
H219 H 0.2423 0.2272 0.8069 0.154 Uiso 1 1 calc R U .
C220 C 0.1511(18) 0.1412(18) 0.7962(9) 0.166(17) Uiso 1 1 d D . .
H220 H 0.1313 0.1606 0.7813 0.199 Uiso 1 1 calc R U .
C221 C 0.118(2) 0.0715(19) 0.8056(9) 0.141(14) Uiso 1 1 d D . .
H221 H 0.0724 0.0429 0.7976 0.169 Uiso 1 1 calc R U .
C222 C 0.1471(16) 0.0401(18) 0.8261(9) 0.122(13) Uiso 1 1 d D . .
H222 H 0.1223 -0.0082 0.8299 0.146 Uiso 1 1 calc R U .
C223 C 0.2125(15) 0.0801(15) 0.8408(8) 0.110(11) Uiso 1 1 d D . .
H223 H 0.2323 0.0606 0.8555 0.132 Uiso 1 1 calc R U .
C224 C 0.4321(11) 0.5808(12) 0.7850(7) 0.081(8) Uiso 1 1 d D . .
H224 H 0.4394 0.6029 0.7630 0.097 Uiso 1 1 calc R U .
C225 C 0.3831(11) 0.5788(10) 0.8082(5) 0.068(7) Uiso 1 1 d D . .
H225 H 0.3577 0.6008 0.8023 0.082 Uiso 1 1 calc R U .
C226 C 0.3716(11) 0.5443(10) 0.8400(6) 0.061(7) Uiso 1 1 d D . .
H226 H 0.3394 0.5450 0.8558 0.074 Uiso 1 1 calc R U .
C227 C 0.4051(10) 0.5087(11) 0.8495(6) 0.054(6) Uiso 1 1 d D . .
H227 H 0.3955 0.4838 0.8708 0.065 Uiso 1 1 calc R U .
C228 C 0.4540(11) 0.5118(11) 0.8256(5) 0.057(7) Uiso 1 1 d D . .
H228 H 0.4769 0.4869 0.8306 0.068 Uiso 1 1 calc R U .
C229 C 0.4703(13) 0.5500(13) 0.7946(6) 0.084(9) Uiso 1 1 d D . .
H229 H 0.5071 0.5548 0.7802 0.101 Uiso 1 1 calc R U .
C230 C 0.142(3) 0.075(3) 0.1774(14) 0.136(12) Uiso 0.5 1 d D . P
H230 H 0.1300 0.1018 0.1922 0.163 Uiso 0.5 1 calc R U P
C231 C 0.113(2) 0.055(3) 0.1442(15) 0.136(12) Uiso 0.5 1 d D . P
H231 H 0.0804 0.0673 0.1366 0.163 Uiso 0.5 1 calc R U P
C232 C 0.131(3) 0.018(3) 0.1214(11) 0.136(12) Uiso 0.5 1 d D . P
H232 H 0.1111 0.0052 0.0988 0.163 Uiso 0.5 1 calc R U P
C233 C 0.180(3) -0.002(3) 0.1324(14) 0.136(12) Uiso 0.5 1 d D . P
H233 H 0.1893 -0.0309 0.1183 0.163 Uiso 0.5 1 calc R U P
C234 C 0.213(3) 0.023(3) 0.1648(15) 0.136(12) Uiso 0.5 1 d D . P
H234 H 0.2515 0.0190 0.1709 0.163 Uiso 0.5 1 calc R U P
C235 C 0.189(3) 0.055(3) 0.1879(11) 0.136(12) Uiso 0.5 1 d D . P
H235 H 0.2044 0.0630 0.2114 0.163 Uiso 0.5 1 calc R U P
Cl1 Cl 0.3333 0.6667 -0.1291(2) 0.031(2) Uani 1 3 d S T P
Cl2 Cl 0.1571(2) 0.3607(2) 0.09030(15) 0.0416(13) Uani 1 1 d . . .
Cl3 Cl 0.6667 0.3333 0.8710(7) 0.162(9) Uani 1 3 d S T P
Cu1 Cu 0.20857(11) 0.57315(11) 0.04712(7) 0.0261(6) Uani 1 1 d . . .
Cu2 Cu 0.30632(11) 0.54123(10) -0.04936(6) 0.0251(6) Uani 1 1 d . . .
Cu3 Cu 0.3333 0.6667 -0.06891(11) 0.0252(10) Uani 1 3 d S T P
Cu4 Cu 0.25327(10) 0.60559(10) -0.01638(7) 0.0240(5) Uani 1 1 d . . .
Cu5 Cu 0.19855(11) 0.55038(11) 0.11419(7) 0.0296(6) Uani 1 1 d . . .
Cu6 Cu 0.30874(10) 0.54470(10) 0.02156(6) 0.0252(6) Uani 1 1 d . . .
Cu7 Cu 0.3333 0.6667 0.03530(11) 0.0236(9) Uani 1 3 d S T P
Cu8 Cu 0.17753(11) 0.47233(11) 0.00622(7) 0.0282(6) Uani 1 1 d . . .
Cu9 Cu 0.35326(11) 0.50312(11) 0.07142(7) 0.0303(6) Uani 1 1 d . . .
Cu10 Cu 0.31846(11) 0.59372(11) 0.08945(6) 0.0261(6) Uani 1 1 d . . .
Cu11 Cu 0.22256(11) 0.47270(10) 0.07052(7) 0.0297(6) Uani 1 1 d . . .
N1 N 0.3523(8) 0.4476(8) 0.1149(4) 0.033(4) Uani 1 1 d . . .
N2 N 0.4400(7) 0.4942(7) 0.0619(4) 0.029(4) Uani 1 1 d . . .
N3 N 0.2445(7) 0.4872(7) -0.0908(4) 0.027(4) Uani 1 1 d . . .
N4 N 0.3201(7) 0.4553(7) -0.0502(4) 0.023(4) Uani 1 1 d . . .
N5 N 0.1580(8) 0.3749(7) -0.0089(4) 0.030(4) Uani 1 1 d . . .
N6 N 0.1073(8) 0.4505(7) -0.0355(4) 0.028(4) Uani 1 1 d . . .
N7 N 0.0992(7) 0.4782(7) 0.1285(5) 0.032(4) Uani 1 1 d . . .
N8 N 0.1923(7) 0.5913(7) 0.1625(4) 0.027(4) Uani 1 1 d . . .
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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 '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'
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
N1 C1 C2 121(2) . .
C3 C2 C1 121(2) . .
C4 C3 C2 117.9(19) . .
C4 C3 C13 123.8(17) . .
C2 C3 C13 118.3(19) . .
C3 C4 C12 118.4(16) . .
C3 C4 C5 127(2) . .
C12 C4 C5 115.0(18) . .
C6 C5 C4 122.1(19) . .
C5 C6 C7 123.3(18) . .
C6 C7 C11 118(2) . .
C6 C7 C8 126.9(18) . .
C11 C7 C8 115.1(18) . .
C9 C8 C7 120.2(18) . .
C9 C8 C19 118(2) . .
C7 C8 C19 121.5(19) . .
C8 C9 C10 119(2) . .
N2 C10 C9 127(2) . .
N2 C11 C7 124(2) . .
N2 C11 C12 116.7(17) . .
C7 C11 C12 119.4(18) . .
N1 C12 C11 116.3(17) . .
N1 C12 C4 121.8(17) . .
C11 C12 C4 121.9(16) . .
C18 C13 C14 123(2) . .
C18 C13 C3 121(2) . .
C14 C13 C3 116(2) . .
C15 C14 C13 119(3) . .
C16 C15 C14 119(3) . .
C15 C16 C17 123(3) . .
C18 C17 C16 122(3) . .
C17 C18 C13 114(3) . .
C20 C19 C24 123(2) . .
C20 C19 C8 118(2) . .
C24 C19 C8 119(2) . .
C19 C20 C21 120(3) . .
C20 C21 C22 115(3) . .
C21 C22 C23 126(2) . .
C24 C23 C22 115(3) . .
C19 C24 C23 121(2) . .
N3 C25 C26 123.5(17) . .
C25 C26 C27 120.7(19) . .
C26 C27 C28 118.3(19) . .
C26 C27 C37 117.7(19) . .
C28 C27 C37 124.0(19) . .
C27 C28 C29 127(2) . .
C27 C28 C36 118.9(18) . .
C29 C28 C36 113.7(19) . .
C30 C29 C28 125(2) . .
C29 C30 C31 122.5(18) . .
C32 C31 C35 117.4(18) . .
C32 C31 C30 125.7(17) . .
C35 C31 C30 116.3(18) . .
C33 C32 C31 116.9(19) . .
C33 C32 C43 120(2) . .
C31 C32 C43 122.7(19) . .
C32 C33 C34 122(2) . .
N4 C34 C33 124.2(19) . .
N4 C35 C31 124.7(17) . .
N4 C35 C36 114.1(16) . .
C31 C35 C36 121.2(18) . .
N3 C36 C35 118.8(17) . .
N3 C36 C28 120.5(18) . .
C35 C36 C28 120.7(18) . .
C42 C37 C38 122(3) . .
C42 C37 C27 120(3) . .
C38 C37 C27 118(3) . .
C39 C38 C37 122(3) . .
C38 C39 C40 116(3) . .
C41 C40 C39 129(3) . .
C40 C41 C42 118(3) . .
C37 C42 C41 113(3) . .
C44 C43 C48 119.2(19) . .
C44 C43 C32 123.0(19) . .
C48 C43 C32 117.9(18) . .
C43 C44 C45 122(2) . .
C46 C45 C44 119(2) . .
C45 C46 C47 123(2) . .
C46 C47 C48 118(2) . .
C43 C48 C47 119(2) . .
N5 C49 C50 123(2) . .
C51 C50 C49 118(2) . .
C50 C51 C52 119.5(19) . .
C50 C51 C61 121.0(19) . .
C52 C51 C61 119(2) . .
C60 C52 C53 118(2) . .
C60 C52 C51 118(2) . .
C53 C52 C51 124(2) . .
C54 C53 C52 123(2) . .
C53 C54 C55 119(2) . .
C59 C55 C56 120.0(17) . .
C59 C55 C54 117.6(18) . .
C56 C55 C54 122.3(18) . .
C57 C56 C55 117.0(18) . .
C57 C56 C67 117.9(18) . .
C55 C56 C67 124.8(17) . .
C56 C57 C58 118.6(17) . .
N6 C58 C57 123.3(17) . .
N6 C59 C55 122.7(17) . .
N6 C59 C60 116.5(17) . .
C55 C59 C60 120.6(17) . .
N5 C60 C52 122.4(19) . .
N5 C60 C59 116.7(16) . .
C52 C60 C59 120.8(19) . .
C66 C61 C62 128(2) . .
C66 C61 C51 124(2) . .
C62 C61 C51 108(2) . .
C63 C62 C61 111(3) . .
C64 C63 C62 121(4) . .
C63 C64 C65 122(3) . .
C66 C65 C64 122(4) . .
C61 C66 C65 116(3) . .
C72 C67 C68 119(2) . .
C72 C67 C56 122.4(18) . .
C68 C67 C56 119(2) . .
C69 C68 C67 122(2) . .
C68 C69 C70 122(2) . .
C69 C70 C71 116(2) . .
C72 C71 C70 122(2) . .
C71 C72 C67 119(2) . .
N7 C73 C74 122.5(19) . .
C75 C74 C73 120.7(17) . .
C74 C75 C76 119.0(16) . .
C74 C75 C85 119.0(17) . .
C76 C75 C85 122.0(16) . .
C77 C76 C84 120.0(19) . .
C77 C76 C75 124.6(17) . .
C84 C76 C75 115.3(18) . .
C78 C77 C76 119.2(18) . .
C77 C78 C79 124(2) . .
C78 C79 C83 119.6(18) . .
C78 C79 C80 124.1(19) . .
C83 C79 C80 116.1(16) . .
C81 C80 C79 115.4(18) . .
C81 C80 C91 122.4(18) . .
C79 C80 C91 122.2(18) . .
C80 C81 C82 121.7(18) . .
N8 C82 C81 125.4(17) . .
N8 C83 C79 124.9(16) . .
N8 C83 C84 117.7(17) . .
C79 C83 C84 117.4(16) . .
N7 C84 C76 124.4(19) . .
N7 C84 C83 115.7(15) . .
C76 C84 C83 119.8(19) . .
C86 C85 C90 119.3(19) . .
C86 C85 C75 119.8(19) . .
C90 C85 C75 120.8(19) . .
C87 C86 C85 118(2) . .
C86 C87 C88 123(2) . .
C89 C88 C87 118(2) . .
C90 C89 C88 124(2) . .
C89 C90 C85 118(2) . .
C96 C91 C92 121(2) . .
C96 C91 C80 122(2) . .
C92 C91 C80 117(2) . .
C93 C92 C91 118(2) . .
C94 C93 C92 121(2) . .
C93 C94 C95 119(2) . .
C96 C95 C94 121(2) . .
C95 C96 C91 121(2) . .
C205 C200 C201 123(3) . .
C202 C201 C200 118(3) . .
C203 C202 C201 124(3) . .
C204 C203 C202 112(3) . .
C203 C204 C205 130(3) . .
C204 C205 C200 112(3) . .
C211 C206 C207 122(4) . .
C206 C207 C208 114(3) . .
C209 C208 C207 127(3) . .
C208 C209 C210 115(4) . .
C209 C210 C211 120(5) . .
C206 C211 C210 120(4) . .
C217 C212 C213 111(3) . .
C212 C213 C214 126(3) . .
C215 C214 C213 119(3) . .
C216 C215 C214 119(3) . .
C217 C216 C215 118(3) . .
C216 C217 C212 127(3) . .
C223 C218 C219 121(3) . .
C220 C219 C218 124(4) . .
C221 C220 C219 112(4) . .
C220 C221 C222 126(4) . .
C223 C222 C221 120(3) . .
C222 C223 C218 117(3) . .
C229 C224 C225 119(2) . .
C226 C225 C224 120(2) . .
C227 C226 C225 123(2) . .
C226 C227 C228 116(2) . .
C229 C228 C227 123(2) . .
C224 C229 C228 119(2) . .
C231 C230 C235 117.1(14) . .
C230 C231 C232 122.6(13) . .
C231 C232 C233 119.6(10) . .
C234 C233 C232 118.0(11) . .
C235 C234 C233 119.6(11) . .
C230 C235 C234 122.0(14) . .
Cu8 Cu1 Cu7 108.72(12) . .
Cu8 Cu1 Cu11 62.36(9) . .
Cu7 Cu1 Cu11 102.45(9) . .
Cu8 Cu1 Cu4 64.46(9) . .
Cu7 Cu1 Cu4 59.56(11) . .
Cu11 Cu1 Cu4 111.76(10) . .
Cu8 Cu1 Cu6 119.78(11) . 3_565
Cu7 Cu1 Cu6 59.55(8) . 3_565
Cu11 Cu1 Cu6 161.98(11) . 3_565
Cu4 Cu1 Cu6 59.92(8) . 3_565
Cu8 Cu1 Cu5 118.21(11) . .
Cu7 Cu1 Cu5 106.63(13) . .
Cu11 Cu1 Cu5 61.59(9) . .
Cu4 Cu1 Cu5 164.30(11) . .
Cu6 Cu1 Cu5 121.66(11) 3_565 .
Cu8 Cu1 Cu10 164.10(11) . 3_565
Cu7 Cu1 Cu10 58.40(10) . 3_565
Cu11 Cu1 Cu10 109.10(11) . 3_565
Cu4 Cu1 Cu10 110.51(10) . 3_565
Cu6 Cu1 Cu10 63.84(8) 3_565 3_565
Cu5 Cu1 Cu10 62.34(9) . 3_565
Cu8 Cu1 Cu9 138.10(11) . 3_565
Cu7 Cu1 Cu9 102.94(9) . 3_565
Cu11 Cu1 Cu9 135.47(12) . 3_565
Cu4 Cu1 Cu9 112.59(10) . 3_565
Cu6 Cu1 Cu9 56.73(8) 3_565 3_565
Cu5 Cu1 Cu9 76.34(9) . 3_565
Cu10 Cu1 Cu9 57.65(8) 3_565 3_565
Cu8 Cu1 Cu10 109.28(10) . .
Cu7 Cu1 Cu10 56.86(10) . .
Cu11 Cu1 Cu10 57.37(8) . .
Cu4 Cu1 Cu10 108.15(9) . .
Cu6 Cu1 Cu10 108.14(10) 3_565 .
Cu5 Cu1 Cu10 56.15(8) . .
Cu10 Cu1 Cu10 56.71(10) 3_565 .
Cu9 Cu1 Cu10 110.82(10) 3_565 .
Cu8 Cu1 Cu6 58.47(7) . .
Cu7 Cu1 Cu6 56.82(7) . .
Cu11 Cu1 Cu6 57.40(8) . .
Cu4 Cu1 Cu6 59.65(8) . .
Cu6 Cu1 Cu6 107.11(11) 3_565 .
Cu5 Cu1 Cu6 107.42(10) . .
Cu10 Cu1 Cu6 105.71(9) 3_565 .
Cu9 Cu1 Cu6 159.76(11) 3_565 .
Cu10 Cu1 Cu6 59.76(8) . .
N3 Cu2 N4 79.2(6) . .
N3 Cu2 Cu4 156.0(4) . 2_665
N4 Cu2 Cu4 117.9(4) . 2_665
N3 Cu2 Cu4 109.8(4) . .
N4 Cu2 Cu4 146.4(4) . .
Cu4 Cu2 Cu4 66.20(10) 2_665 .
N3 Cu2 Cu3 97.8(4) . .
N4 Cu2 Cu3 154.5(4) . .
Cu4 Cu2 Cu3 59.30(9) 2_665 .
Cu4 Cu2 Cu3 58.55(9) . .
N3 Cu2 Cu6 141.8(4) . .
N4 Cu2 Cu6 91.8(4) . .
Cu4 Cu2 Cu6 58.86(9) 2_665 .
Cu4 Cu2 Cu6 60.61(8) . .
Cu3 Cu2 Cu6 104.98(12) . .
Cl1 Cu3 Cu4 141.00(7) . .
Cl1 Cu3 Cu4 141.01(7) . 3_565
Cu4 Cu3 Cu4 66.04(12) . 3_565
Cl1 Cu3 Cu4 141.01(7) . 2_665
Cu4 Cu3 Cu4 66.04(12) . 2_665
Cu4 Cu3 Cu4 66.04(12) 3_565 2_665
Cl1 Cu3 Cu2 106.23(10) . 3_565
Cu4 Cu3 Cu2 57.91(8) . 3_565
Cu4 Cu3 Cu2 59.52(8) 3_565 3_565
Cu4 Cu3 Cu2 112.75(15) 2_665 3_565
Cl1 Cu3 Cu2 106.23(10) . 2_665
Cu4 Cu3 Cu2 112.75(15) . 2_665
Cu4 Cu3 Cu2 57.91(8) 3_565 2_665
Cu4 Cu3 Cu2 59.52(8) 2_665 2_665
Cu2 Cu3 Cu2 112.50(8) 3_565 2_665
Cl1 Cu3 Cu2 106.23(10) . .
Cu4 Cu3 Cu2 59.52(8) . .
Cu4 Cu3 Cu2 112.75(15) 3_565 .
Cu4 Cu3 Cu2 57.91(8) 2_665 .
Cu2 Cu3 Cu2 112.50(8) 3_565 .
Cu2 Cu3 Cu2 112.51(8) 2_665 .
Cu2 Cu4 Cu7 108.03(9) 3_565 .
Cu2 Cu4 Cu3 62.79(7) 3_565 .
Cu7 Cu4 Cu3 101.56(11) . .
Cu2 Cu4 Cu6 63.79(8) 3_565 3_565
Cu7 Cu4 Cu6 59.68(7) . 3_565
Cu3 Cu4 Cu6 111.37(9) . 3_565
Cu2 Cu4 Cu1 119.51(10) 3_565 .
Cu7 Cu4 Cu1 59.73(9) . .
Cu3 Cu4 Cu1 161.26(12) . .
Cu6 Cu4 Cu1 60.14(9) 3_565 .
Cu2 Cu4 Cu2 119.07(14) 3_565 .
Cu7 Cu4 Cu2 106.09(9) . .
Cu3 Cu4 Cu2 61.93(7) . .
Cu6 Cu4 Cu2 163.99(11) 3_565 .
Cu1 Cu4 Cu2 121.16(10) . .
Cu2 Cu4 Cu6 163.35(11) 3_565 .
Cu7 Cu4 Cu6 58.39(7) . .
Cu3 Cu4 Cu6 108.26(9) . .
Cu6 Cu4 Cu6 110.78(13) 3_565 .
Cu1 Cu4 Cu6 64.12(9) . .
Cu2 Cu4 Cu6 61.58(8) . .
Cu2 Cu4 Cu8 138.70(11) 3_565 .
Cu7 Cu4 Cu8 103.14(10) . .
Cu3 Cu4 Cu8 135.39(10) . .
Cu6 Cu4 Cu8 113.12(11) 3_565 .
Cu1 Cu4 Cu8 56.98(8) . .
Cu2 Cu4 Cu8 75.76(8) . .
Cu6 Cu4 Cu8 57.77(8) . .
Cu2 Cu4 Cu4 109.33(8) 3_565 2_665
Cu7 Cu4 Cu4 56.61(6) . 2_665
Cu3 Cu4 Cu4 56.98(6) . 2_665
Cu6 Cu4 Cu4 108.19(8) 3_565 2_665
Cu1 Cu4 Cu4 107.88(7) . 2_665
Cu2 Cu4 Cu4 55.81(9) . 2_665
Cu6 Cu4 Cu4 56.04(8) . 2_665
Cu8 Cu4 Cu4 110.25(11) . 2_665
Cu2 Cu4 Cu4 58.00(9) 3_565 3_565
Cu7 Cu4 Cu4 56.61(6) . 3_565
Cu3 Cu4 Cu4 56.98(6) . 3_565
Cu6 Cu4 Cu4 59.46(8) 3_565 3_565
Cu1 Cu4 Cu4 107.05(7) . 3_565
Cu2 Cu4 Cu4 107.48(8) . 3_565
Cu6 Cu4 Cu4 105.43(7) . 3_565
Cu8 Cu4 Cu4 159.75(8) . 3_565
Cu4 Cu4 Cu4 60.0 2_665 3_565
N7 Cu5 N8 80.1(6) . .
N7 Cu5 Cu10 156.6(4) . .
N8 Cu5 Cu10 116.7(4) . .
N7 Cu5 Cu1 111.6(5) . .
N8 Cu5 Cu1 143.1(4) . .
Cu10 Cu5 Cu1 65.62(9) . .
N7 Cu5 Cu11 98.4(5) . .
N8 Cu5 Cu11 157.0(4) . .
Cu10 Cu5 Cu11 59.60(8) . .
Cu1 Cu5 Cu11 58.90(8) . .
N7 Cu5 Cu10 141.9(4) . 3_565
N8 Cu5 Cu10 88.7(4) . 3_565
Cu10 Cu5 Cu10 58.83(10) . 3_565
Cu1 Cu5 Cu10 60.06(8) . 3_565
Cu11 Cu5 Cu10 105.32(10) . 3_565
Cu9 Cu6 Cu7 108.95(13) . .
Cu9 Cu6 Cu4 119.76(11) . 2_665
Cu7 Cu6 Cu4 59.59(10) . 2_665
Cu9 Cu6 Cu1 64.52(8) . 2_665
Cu7 Cu6 Cu1 59.63(7) . 2_665
Cu4 Cu6 Cu1 59.94(8) 2_665 2_665
Cu9 Cu6 Cu11 62.40(8) . .
Cu7 Cu6 Cu11 102.28(12) . .
Cu4 Cu6 Cu11 161.84(11) 2_665 .
Cu1 Cu6 Cu11 111.59(10) 2_665 .
Cu9 Cu6 Cu8 117.86(11) . .
Cu7 Cu6 Cu8 106.45(8) . .
Cu4 Cu6 Cu8 122.05(11) 2_665 .
Cu1 Cu6 Cu8 163.96(12) 2_665 .
Cu11 Cu6 Cu8 61.24(9) . .
Cu9 Cu6 Cu4 163.83(12) . .
Cu7 Cu6 Cu4 58.30(9) . .
Cu4 Cu6 Cu4 64.50(10) 2_665 .
Cu1 Cu6 Cu4 110.83(10) 2_665 .
Cu11 Cu6 Cu4 108.40(10) . .
Cu8 Cu6 Cu4 62.08(8) . .
Cu9 Cu6 Cu2 138.30(11) . .
Cu7 Cu6 Cu2 103.08(13) . .
Cu4 Cu6 Cu2 57.35(8) 2_665 .
Cu1 Cu6 Cu2 113.39(10) 2_665 .
Cu11 Cu6 Cu2 134.87(11) . .
Cu8 Cu6 Cu2 76.02(9) . .
Cu4 Cu6 Cu2 57.81(8) . .
Cu9 Cu6 Cu10 58.49(8) . .
Cu7 Cu6 Cu10 56.92(11) . .
Cu4 Cu6 Cu10 107.05(9) 2_665 .
Cu1 Cu6 Cu10 59.43(8) 2_665 .
Cu11 Cu6 Cu10 57.33(8) . .
Cu8 Cu6 Cu10 107.17(10) . .
Cu4 Cu6 Cu10 105.49(9) . .
Cu2 Cu6 Cu10 159.98(10) . .
Cu9 Cu6 Cu1 109.27(10) . .
Cu7 Cu6 Cu1 56.89(7) . .
Cu4 Cu6 Cu1 108.33(10) 2_665 .
Cu1 Cu6 Cu1 108.12(12) 2_665 .
Cu11 Cu6 Cu1 57.12(7) . .
Cu8 Cu6 Cu1 55.84(7) . .
Cu4 Cu6 Cu1 56.23(8) . .
Cu2 Cu6 Cu1 110.39(9) . .
Cu10 Cu6 Cu1 59.88(8) . .
Cu10 Cu7 Cu10 61.02(12) 2_665 .
Cu10 Cu7 Cu10 61.02(12) 2_665 3_565
Cu10 Cu7 Cu10 61.02(12) . 3_565
Cu10 Cu7 Cu4 115.35(7) 2_665 3_565
Cu10 Cu7 Cu4 176.24(13) . 3_565
Cu10 Cu7 Cu4 116.78(7) 3_565 3_565
Cu10 Cu7 Cu4 116.79(7) 2_665 2_665
Cu10 Cu7 Cu4 115.36(7) . 2_665
Cu10 Cu7 Cu4 176.24(13) 3_565 2_665
Cu4 Cu7 Cu4 66.77(12) 3_565 2_665
Cu10 Cu7 Cu4 176.24(13) 2_665 .
Cu10 Cu7 Cu4 116.79(7) . .
Cu10 Cu7 Cu4 115.36(7) 3_565 .
Cu4 Cu7 Cu4 66.77(12) 3_565 .
Cu4 Cu7 Cu4 66.77(12) 2_665 .
Cu10 Cu7 Cu6 117.01(12) 2_665 3_565
Cu10 Cu7 Cu6 116.86(11) . 3_565
Cu10 Cu7 Cu6 65.94(8) 3_565 3_565
Cu4 Cu7 Cu6 63.31(9) 3_565 3_565
Cu4 Cu7 Cu6 117.59(17) 2_665 3_565
Cu4 Cu7 Cu6 60.72(9) . 3_565
Cu10 Cu7 Cu6 65.94(8) 2_665 2_665
Cu10 Cu7 Cu6 117.01(12) . 2_665
Cu10 Cu7 Cu6 116.86(11) 3_565 2_665
Cu4 Cu7 Cu6 60.72(9) 3_565 2_665
Cu4 Cu7 Cu6 63.31(9) 2_665 2_665
Cu4 Cu7 Cu6 117.59(17) . 2_665
Cu6 Cu7 Cu6 115.91(7) 3_565 2_665
Cu10 Cu7 Cu6 116.87(11) 2_665 .
Cu10 Cu7 Cu6 65.95(8) . .
Cu10 Cu7 Cu6 117.02(12) 3_565 .
Cu4 Cu7 Cu6 117.59(17) 3_565 .
Cu4 Cu7 Cu6 60.72(9) 2_665 .
Cu4 Cu7 Cu6 63.31(9) . .
Cu6 Cu7 Cu6 115.91(7) 3_565 .
Cu6 Cu7 Cu6 115.90(7) 2_665 .
Cu10 Cu7 Cu1 66.01(9) 2_665 2_665
Cu10 Cu7 Cu1 62.91(9) . 2_665
Cu10 Cu7 Cu1 115.70(17) 3_565 2_665
Cu4 Cu7 Cu1 117.16(11) 3_565 2_665
Cu4 Cu7 Cu1 60.71(8) 2_665 2_665
Cu4 Cu7 Cu1 116.18(11) . 2_665
Cu6 Cu7 Cu1 176.67(13) 3_565 2_665
Cu6 Cu7 Cu1 66.28(7) 2_665 2_665
Cu6 Cu7 Cu1 60.81(7) . 2_665
Cu10 Cu7 Cu1 115.69(17) 2_665 .
Cu10 Cu7 Cu1 66.01(9) . .
Cu10 Cu7 Cu1 62.91(9) 3_565 .
Cu4 Cu7 Cu1 116.18(11) 3_565 .
Cu4 Cu7 Cu1 117.16(11) 2_665 .
Cu4 Cu7 Cu1 60.71(8) . .
Cu6 Cu7 Cu1 60.81(7) 3_565 .
Cu6 Cu7 Cu1 176.66(13) 2_665 .
Cu6 Cu7 Cu1 66.29(7) . .
Cu1 Cu7 Cu1 116.96(6) 2_665 .
Cu10 Cu7 Cu1 62.91(9) 2_665 3_565
Cu10 Cu7 Cu1 115.69(17) . 3_565
Cu10 Cu7 Cu1 66.01(9) 3_565 3_565
Cu4 Cu7 Cu1 60.71(8) 3_565 3_565
Cu4 Cu7 Cu1 116.18(11) 2_665 3_565
Cu4 Cu7 Cu1 117.16(11) . 3_565
Cu6 Cu7 Cu1 66.28(7) 3_565 3_565
Cu6 Cu7 Cu1 60.82(7) 2_665 3_565
Cu6 Cu7 Cu1 176.66(13) . 3_565
Cu1 Cu7 Cu1 116.96(6) 2_665 3_565
Cu1 Cu7 Cu1 116.96(6) . 3_565
N5 Cu8 N6 78.9(6) . .
N5 Cu8 Cu1 157.5(5) . .
N6 Cu8 Cu1 120.6(4) . .
N5 Cu8 Cu6 107.1(4) . .
N6 Cu8 Cu6 141.9(4) . .
Cu1 Cu8 Cu6 65.68(8) . .
N5 Cu8 Cu11 98.1(4) . .
N6 Cu8 Cu11 159.1(4) . .
Cu1 Cu8 Cu11 59.59(8) . .
Cu6 Cu8 Cu11 58.88(8) . .
N5 Cu8 Cu4 138.4(4) . .
N6 Cu8 Cu4 89.9(4) . .
Cu1 Cu8 Cu4 58.56(8) . .
Cu6 Cu8 Cu4 60.15(8) . .
Cu11 Cu8 Cu4 105.14(10) . .
N1 Cu9 N2 79.2(6) . .
N1 Cu9 Cu6 159.5(4) . .
N2 Cu9 Cu6 117.5(5) . .
N1 Cu9 Cu10 109.8(5) . .
N2 Cu9 Cu10 141.1(4) . .
Cu6 Cu9 Cu10 65.51(9) . .
N1 Cu9 Cu11 100.2(4) . .
N2 Cu9 Cu11 159.4(4) . .
Cu6 Cu9 Cu11 59.86(8) . .
Cu10 Cu9 Cu11 58.79(8) . .
N1 Cu9 Cu1 138.0(4) . 2_665
N2 Cu9 Cu1 87.6(4) . 2_665
Cu6 Cu9 Cu1 58.75(8) . 2_665
Cu10 Cu9 Cu1 59.87(8) . 2_665
Cu11 Cu9 Cu1 105.29(10) . 2_665
Cu5 Cu10 Cu7 108.71(9) . .
Cu5 Cu10 Cu11 62.39(9) . .
Cu7 Cu10 Cu11 102.69(11) . .
Cu5 Cu10 Cu10 119.50(10) . 2_665
Cu7 Cu10 Cu10 59.49(6) . 2_665
Cu11 Cu10 Cu10 162.13(8) . 2_665
Cu5 Cu10 Cu10 64.20(10) . 3_565
Cu7 Cu10 Cu10 59.49(6) . 3_565
Cu11 Cu10 Cu10 111.53(13) . 3_565
Cu10 Cu10 Cu10 59.998(1) 2_665 3_565
Cu5 Cu10 Cu9 118.17(11) . .
Cu7 Cu10 Cu9 106.92(11) . .
Cu11 Cu10 Cu9 61.56(8) . .
Cu10 Cu10 Cu9 121.96(13) 2_665 .
Cu10 Cu10 Cu9 164.34(8) 3_565 .
Cu5 Cu10 Cu1 164.50(12) . 2_665
Cu7 Cu10 Cu1 58.69(7) . 2_665
Cu11 Cu10 Cu1 109.40(11) . 2_665
Cu10 Cu10 Cu1 63.92(9) 2_665 2_665
Cu10 Cu10 Cu1 110.76(8) 3_565 2_665
Cu9 Cu10 Cu1 62.48(8) . 2_665
Cu5 Cu10 Cu5 137.75(14) . 2_665
Cu7 Cu10 Cu5 103.16(9) . 2_665
Cu11 Cu10 Cu5 135.38(11) . 2_665
Cu10 Cu10 Cu5 56.97(9) 2_665 2_665
Cu10 Cu10 Cu5 112.87(9) 3_565 2_665
Cu9 Cu10 Cu5 76.38(9) . 2_665
Cu1 Cu10 Cu5 57.59(8) 2_665 2_665
Cu5 Cu10 Cu6 109.69(10) . .
Cu7 Cu10 Cu6 57.13(8) . .
Cu11 Cu10 Cu6 57.63(8) . .
Cu10 Cu10 Cu6 108.22(7) 2_665 .
Cu10 Cu10 Cu6 108.35(7) 3_565 .
Cu9 Cu10 Cu6 55.99(8) . .
Cu1 Cu10 Cu6 56.73(8) 2_665 .
Cu5 Cu10 Cu6 110.71(10) 2_665 .
Cu5 Cu10 Cu1 58.23(8) . .
Cu7 Cu10 Cu1 57.13(7) . .
Cu11 Cu10 Cu1 57.38(8) . .
Cu10 Cu10 Cu1 107.18(8) 2_665 .
Cu10 Cu10 Cu1 59.37(9) 3_565 .
Cu9 Cu10 Cu1 107.59(10) . .
Cu1 Cu10 Cu1 106.34(12) 2_665 .
Cu5 Cu10 Cu1 160.29(11) 2_665 .
Cu6 Cu10 Cu1 60.36(8) . .
Cl2 Cu11 Cu10 142.39(19) . .
Cl2 Cu11 Cu1 140.55(16) . .
Cu10 Cu11 Cu1 65.25(8) . .
Cl2 Cu11 Cu6 141.52(18) . .
Cu10 Cu11 Cu6 65.05(8) . .
Cu1 Cu11 Cu6 65.49(8) . .
Cl2 Cu11 Cu5 106.30(17) . .
Cu10 Cu11 Cu5 58.01(8) . .
Cu1 Cu11 Cu5 59.51(9) . .
Cu6 Cu11 Cu5 112.18(10) . .
Cl2 Cu11 Cu8 105.39(17) . .
Cu10 Cu11 Cu8 112.20(10) . .
Cu1 Cu11 Cu8 58.05(8) . .
Cu6 Cu11 Cu8 59.87(8) . .
Cu5 Cu11 Cu8 112.47(10) . .
Cl2 Cu11 Cu9 107.10(15) . .
Cu10 Cu11 Cu9 59.65(8) . .
Cu1 Cu11 Cu9 112.33(10) . .
Cu6 Cu11 Cu9 57.74(8) . .
Cu5 Cu11 Cu9 112.53(10) . .
Cu8 Cu11 Cu9 112.45(11) . .
C1 N1 C12 119.8(17) . .
C1 N1 Cu9 125.2(14) . .
C12 N1 Cu9 114.9(13) . .
C10 N2 C11 115.3(16) . .
C10 N2 Cu9 131.7(13) . .
C11 N2 Cu9 112.9(13) . .
C25 N3 C36 117.9(16) . .
C25 N3 Cu2 128.9(12) . .
C36 N3 Cu2 113.1(12) . .
C34 N4 C35 114.7(15) . .
C34 N4 Cu2 130.8(12) . .
C35 N4 Cu2 114.1(12) . .
C49 N5 C60 118.5(16) . .
C49 N5 Cu8 127.7(14) . .
C60 N5 Cu8 113.5(12) . .
C59 N6 C58 118.2(17) . .
C59 N6 Cu8 114.2(13) . .
C58 N6 Cu8 127.6(12) . .
C73 N7 C84 117.7(17) . .
C73 N7 Cu5 128.0(15) . .
C84 N7 Cu5 114.0(12) . .
C82 N8 C83 116.5(16) . .
C82 N8 Cu5 131.3(12) . .
C83 N8 Cu5 112.2(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.33(2) .
C1 C2 1.41(3) .
C2 C3 1.39(3) .
C3 C4 1.38(3) .
C3 C13 1.48(3) .
C4 C12 1.45(3) .
C4 C5 1.46(3) .
C5 C6 1.35(3) .
C6 C7 1.42(3) .
C7 C11 1.42(3) .
C7 C8 1.44(3) .
C8 C9 1.33(3) .
C8 C19 1.58(3) .
C9 C10 1.38(2) .
C10 N2 1.30(2) .
C11 N2 1.37(2) .
C11 C12 1.44(3) .
C12 N1 1.34(2) .
C13 C18 1.40(3) .
C13 C14 1.44(3) .
C14 C15 1.39(3) .
C15 C16 1.32(4) .
C16 C17 1.42(4) .
C17 C18 1.40(3) .
C19 C20 1.37(3) .
C19 C24 1.35(3) .
C20 C21 1.38(3) .
C21 C22 1.39(4) .
C22 C23 1.40(4) .
C23 C24 1.39(3) .
C25 N3 1.35(2) .
C25 C26 1.36(3) .
C26 C27 1.37(3) .
C27 C28 1.38(3) .
C27 C37 1.51(3) .
C28 C29 1.45(3) .
C28 C36 1.45(3) .
C29 C30 1.31(3) .
C30 C31 1.44(3) .
C31 C32 1.41(3) .
C31 C35 1.41(2) .
C32 C33 1.33(3) .
C32 C43 1.49(3) .
C33 C34 1.39(3) .
C34 N4 1.31(2) .
C35 N4 1.35(2) .
C35 C36 1.44(3) .
C36 N3 1.35(2) .
C37 C42 1.38(4) .
C37 C38 1.45(4) .
C38 C39 1.33(3) .
C39 C40 1.37(4) .
C40 C41 1.26(3) .
C41 C42 1.56(3) .
C43 C44 1.35(3) .
C43 C48 1.42(3) .
C44 C45 1.40(3) .
C45 C46 1.35(4) .
C46 C47 1.38(3) .
C47 C48 1.42(3) .
C49 N5 1.32(2) .
C49 C50 1.41(3) .
C50 C51 1.36(3) .
C51 C52 1.43(3) .
C51 C61 1.59(3) .
C52 C60 1.37(3) .
C52 C53 1.41(3) .
C53 C54 1.39(3) .
C54 C55 1.46(3) .
C55 C59 1.38(3) .
C55 C56 1.40(3) .
C56 C57 1.37(2) .
C56 C67 1.51(3) .
C57 C58 1.41(2) .
C58 N6 1.32(2) .
C59 N6 1.31(2) .
C59 C60 1.47(3) .
C60 N5 1.36(2) .
C61 C66 1.37(4) .
C61 C62 1.47(4) .
C62 C63 1.47(4) .
C63 C64 1.39(5) .
C64 C65 1.40(5) .
C65 C66 1.38(4) .
C67 C72 1.39(3) .
C67 C68 1.40(3) .
C68 C69 1.34(3) .
C69 C70 1.39(3) .
C70 C71 1.43(3) .
C71 C72 1.36(3) .
C73 N7 1.30(2) .
C73 C74 1.43(3) .
C74 C75 1.34(2) .
C75 C76 1.45(3) .
C75 C85 1.52(3) .
C76 C77 1.40(2) .
C76 C84 1.41(2) .
C77 C78 1.34(3) .
C78 C79 1.40(3) .
C79 C83 1.40(3) .
C79 C80 1.49(3) .
C80 C81 1.36(3) .
C80 C91 1.48(3) .
C81 C82 1.38(2) .
C82 N8 1.28(2) .
C83 N8 1.36(2) .
C83 C84 1.45(3) .
C84 N7 1.37(2) .
C85 C86 1.41(3) .
C85 C90 1.42(3) .
C86 C87 1.35(3) .
C87 C88 1.37(3) .
C88 C89 1.36(3) .
C89 C90 1.35(3) .
C91 C96 1.37(3) .
C91 C92 1.41(3) .
C92 C93 1.39(3) .
C93 C94 1.38(3) .
C94 C95 1.41(3) .
C95 C96 1.33(3) .
C200 C205 1.397(13) .
C200 C201 1.403(13) .
C201 C202 1.393(13) .
C202 C203 1.382(13) .
C203 C204 1.381(13) .
C204 C205 1.386(13) .
C206 C211 1.400(13) .
C206 C207 1.400(13) .
C207 C208 1.403(13) .
C208 C209 1.394(13) .
C209 C210 1.409(13) .
C210 C211 1.411(13) .
C212 C217 1.389(13) .
C212 C213 1.402(13) .
C213 C214 1.401(13) .
C214 C215 1.393(12) .
C215 C216 1.390(13) .
C216 C217 1.384(13) .
C218 C223 1.407(13) .
C218 C219 1.409(13) .
C219 C220 1.408(13) .
C220 C221 1.404(13) .
C221 C222 1.411(13) .
C222 C223 1.400(13) .
C224 C229 1.392(12) .
C224 C225 1.397(12) .
C225 C226 1.393(12) .
C226 C227 1.393(12) .
C227 C228 1.403(12) .
C228 C229 1.399(12) .
C230 C231 1.393(13) .
C230 C235 1.395(13) .
C231 C232 1.404(11) .
C232 C233 1.421(11) .
C233 C234 1.412(12) .
C234 C235 1.406(12) .
Cl1 Cu3 2.303(10) .
Cl2 Cu11 2.314(5) .
Cu1 Cu8 2.545(3) .
Cu1 Cu7 2.564(2) .
Cu1 Cu11 2.587(3) .
Cu1 Cu4 2.589(3) .
Cu1 Cu6 2.595(3) 3_565
Cu1 Cu5 2.603(3) .
Cu1 Cu10 2.672(3) 3_565
Cu1 Cu9 2.740(3) 3_565
Cu1 Cu10 2.789(3) .
Cu1 Cu6 2.803(3) .
Cu2 N3 2.056(15) .
Cu2 N4 2.101(13) .
Cu2 Cu4 2.547(3) 2_665
Cu2 Cu4 2.611(3) .
Cu2 Cu3 2.673(2) .
Cu2 Cu6 2.714(3) .
Cu3 Cu4 2.585(4) .
Cu3 Cu4 2.585(4) 3_565
Cu3 Cu4 2.585(4) 2_665
Cu3 Cu2 2.673(2) 3_565
Cu3 Cu2 2.673(2) 2_665
Cu4 Cu2 2.547(3) 3_565
Cu4 Cu7 2.560(4) .
Cu4 Cu6 2.589(3) 3_565
Cu4 Cu6 2.688(3) .
Cu4 Cu8 2.739(3) .
Cu4 Cu4 2.817(3) 2_665
Cu4 Cu4 2.817(3) 3_565
Cu5 N7 2.071(15) .
Cu5 N8 2.099(16) .
Cu5 Cu10 2.543(3) .
Cu5 Cu11 2.657(3) .
Cu5 Cu10 2.731(3) 3_565
Cu6 Cu9 2.538(3) .
Cu6 Cu7 2.562(2) .
Cu6 Cu4 2.589(3) 2_665
Cu6 Cu1 2.595(3) 2_665
Cu6 Cu11 2.595(3) .
Cu6 Cu8 2.622(3) .
Cu6 Cu10 2.786(3) .
Cu7 Cu10 2.556(4) 2_665
Cu7 Cu10 2.556(4) .
Cu7 Cu10 2.556(4) 3_565
Cu7 Cu4 2.560(4) 3_565
Cu7 Cu4 2.560(4) 2_665
Cu7 Cu6 2.562(2) 3_565
Cu7 Cu6 2.562(2) 2_665
Cu7 Cu1 2.564(2) 2_665
Cu7 Cu1 2.564(2) 3_565
Cu8 N5 2.085(15) .
Cu8 N6 2.121(15) .
Cu8 Cu11 2.657(3) .
Cu9 N1 2.071(16) .
Cu9 N2 2.085(15) .
Cu9 Cu10 2.610(3) .
Cu9 Cu11 2.659(3) .
Cu9 Cu1 2.740(3) 2_665
Cu10 Cu11 2.586(3) .
Cu10 Cu10 2.596(4) 2_665
Cu10 Cu10 2.596(4) 3_565
Cu10 Cu1 2.672(3) 2_665
Cu10 Cu5 2.731(3) 2_665
