#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:18:49 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/44/4134430.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_4134430
loop_
_publ_author_name
'Ayme, Jean-François'
'Lehn, Jean-Marie'
'Bailly, Corinne'
'Karmazin, Lydia'
_publ_section_title
;
 Simultaneous Generation of a [2 × 2] Grid-Like Complex and a Linear
 Double Helicate: a Three-Level Self-Sorting Process.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5819
_journal_page_last               5824
_journal_paper_doi               10.1021/jacs.0c00896
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety
'C120 H104 Cu4 N16 O8, 4(C24 H20 B), 7(C6 H6)'
_chemical_formula_sum            'C258 H226 B4 Cu4 N16 O8'
_chemical_formula_weight         3975.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.858(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5777(8)
_cell_length_b                   25.8125(8)
_cell_length_c                   35.2575(11)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.70
_cell_measurement_theta_min      2.63
_cell_volume                     21290.1(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            170270
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.710
_diffrn_reflns_theta_max         66.710
_diffrn_reflns_theta_min         2.590
_diffrn_source                   'Cu-ImuS DIAMOND microfocus tube'
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       plate
_exptl_crystal_F_000             8344
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_platon_squeeze_details
'The residual electron density was assigned to half a molecule of the benzene solvent [184/4= 23 e per asymmetric unit; half a molecule of C6H6 would give 21 e].'
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         18630
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0810
_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)+(0.0998P)²+131.6198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15133
_reflns_number_total             18630
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00896_si_003.cif
_cod_data_source_block           jmljfa190306
_cod_depositor_comments
'Adding full bibliography for 4134428--4134431.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4134430
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.945
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.1375(8) 0.3351(11) 0.5974(6) 0.136(9) Uani 0.55 1 d . . P A 1
H1A H 0.1562 0.3245 0.6250 0.205 Uiso 0.55 1 calc R U P A 1
H1B H 0.1316 0.3047 0.5799 0.205 Uiso 0.55 1 calc R U P A 1
H1C H 0.1005 0.3510 0.5953 0.205 Uiso 0.55 1 calc R U P A 1
C1B C 0.1613(10) 0.3544(13) 0.6254(8) 0.136(9) Uani 0.45 1 d . . P A 2
H1D H 0.1883 0.3564 0.6524 0.205 Uiso 0.45 1 calc R U P A 2
H1E H 0.1565 0.3181 0.6168 0.205 Uiso 0.45 1 calc R U P A 2
H1F H 0.1243 0.3686 0.6254 0.205 Uiso 0.45 1 calc R U P A 2
C2 C 0.1771(5) 0.4221(4) 0.5977(3) 0.0732(12) Uani 0.55 1 d G . P A 1
C3 C 0.1608(4) 0.4373(4) 0.6304(3) 0.0732(12) Uani 0.55 1 d G . P A 1
H3 H 0.1462 0.4125 0.6447 0.088 Uiso 0.55 1 calc R U P A 1
C4 C 0.1658(4) 0.4889(4) 0.6423(2) 0.0732(12) Uani 0.55 1 d G . P A 1
H4 H 0.1546 0.4993 0.6646 0.088 Uiso 0.55 1 calc R U P A 1
C5 C 0.1871(4) 0.5253(3) 0.6214(3) 0.0732(12) Uani 0.55 1 d G . P A 1
H5 H 0.1905 0.5605 0.6295 0.088 Uiso 0.55 1 calc R U P A 1
C6 C 0.2034(4) 0.5100(4) 0.5887(2) 0.0732(12) Uani 0.55 1 d G . P A 1
H6 H 0.2180 0.5349 0.5744 0.088 Uiso 0.55 1 calc R U P A 1
C7 C 0.1984(5) 0.4584(5) 0.5768(3) 0.0732(12) Uani 0.55 1 d G . P A 1
C2B C 0.1831(7) 0.4346(8) 0.6032(5) 0.0732(12) Uani 0.45 1 d . . P A 2
C3B C 0.1680(6) 0.4621(7) 0.6335(5) 0.0732(12) Uani 0.45 1 d . . P A 2
H3B H 0.1560 0.4443 0.6532 0.088 Uiso 0.45 1 calc R U P A 2
C4B C 0.1714(6) 0.5155(7) 0.6333(5) 0.0732(12) Uani 0.45 1 d . . P A 2
H4B H 0.1625 0.5337 0.6541 0.088 Uiso 0.45 1 calc R U P A 2
C5B C 0.1874(6) 0.5455(7) 0.6043(4) 0.0732(12) Uani 0.45 1 d D . P A 2
H5B H 0.1889 0.5823 0.6055 0.088 Uiso 0.45 1 calc R U P A 2
C6B C 0.2012(6) 0.5173(7) 0.5732(4) 0.0732(12) Uani 0.45 1 d D . P A 2
H6B H 0.2113 0.5353 0.5529 0.088 Uiso 0.45 1 calc R U P A 2
C7B C 0.1994(8) 0.4625(9) 0.5730(5) 0.0732(12) Uani 0.45 1 d . . P A 2
C8 C 0.21903(19) 0.43826(19) 0.54301(13) 0.0434(11) Uani 1 1 d . . . . .
H8A H 0.1963 0.4077 0.5303 0.052 Uiso 1 1 calc R U . A 1
H8B H 0.2152 0.4654 0.5225 0.052 Uiso 1 1 calc R U . A 1
C9 C 0.29360(18) 0.37668(16) 0.56641(12) 0.0347(9) Uani 1 1 d . . . . .
H9 H 0.2662 0.3500 0.5569 0.042 Uiso 1 1 calc R U . . .
C10 C 0.35346(18) 0.36424(15) 0.58775(12) 0.0326(9) Uani 1 1 d . . . . .
C11 C 0.37255(19) 0.31393(16) 0.59816(12) 0.0370(10) Uani 1 1 d . . . . .
H11 H 0.3475 0.2854 0.5892 0.044 Uiso 1 1 calc R U . . .
C12 C 0.42748(19) 0.30606(15) 0.62123(13) 0.0371(9) Uani 1 1 d . . . . .
H12 H 0.4407 0.2720 0.6294 0.045 Uiso 1 1 calc R U . . .
C13 C 0.46462(18) 0.34874(15) 0.63297(12) 0.0324(9) Uani 1 1 d . . . . .
C14 C 0.52288(18) 0.34449(15) 0.65875(12) 0.0342(9) Uani 1 1 d . . . . .
C15 C 0.5478(2) 0.29779(16) 0.67635(14) 0.0437(11) Uani 1 1 d . . . . .
H15 H 0.5262 0.2667 0.6715 0.052 Uiso 1 1 calc R U . . .
C16 C 0.6035(2) 0.29727(17) 0.70051(14) 0.0465(11) Uani 1 1 d . . . . .
H16 H 0.6204 0.2661 0.7130 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6350(2) 0.34315(16) 0.70641(12) 0.0389(10) Uani 1 1 d . . . . .
C18 C 0.55754(18) 0.38978(15) 0.66799(11) 0.0303(8) Uani 1 1 d . . . . .
C19 C 0.53394(18) 0.43879(14) 0.65279(11) 0.0306(8) Uani 1 1 d . . . . .
H19 H 0.5573 0.4689 0.6590 0.037 Uiso 1 1 calc R U . . .
C20 C 0.47915(17) 0.44309(14) 0.62981(11) 0.0292(8) Uani 1 1 d . . . . .
H20 H 0.4643 0.4762 0.6201 0.035 Uiso 1 1 calc R U . . .
C21 C 0.44292(17) 0.39824(14) 0.61974(11) 0.0280(8) Uani 1 1 d . . . . .
C22 C 0.6959(2) 0.34534(17) 0.72963(12) 0.0410(10) Uani 1 1 d . . . . .
H22 H 0.7147 0.3161 0.7443 0.049 Uiso 1 1 calc R U . . .
C23 C 0.78323(19) 0.39112(19) 0.75303(13) 0.0416(10) Uani 1 1 d . . . . .
H23A H 0.7956 0.3576 0.7666 0.050 Uiso 1 1 calc R U . . .
H23B H 0.7879 0.4181 0.7737 0.050 Uiso 1 1 calc R U . . .
C24 C 0.8207(3) 0.4042(3) 0.72732(18) 0.0748(8) Uani 1 1 d . . . . .
C25 C 0.8030(3) 0.3965(3) 0.68683(18) 0.0748(8) Uani 1 1 d . . . . .
H25 H 0.7659 0.3830 0.6743 0.090 Uiso 1 1 calc R U . . .
C26 C 0.8386(3) 0.4082(3) 0.66374(19) 0.0748(8) Uani 1 1 d . . . . .
H26 H 0.8268 0.4017 0.6359 0.090 Uiso 1 1 calc R U . . .
C27 C 0.8919(3) 0.4297(3) 0.68279(18) 0.0748(8) Uani 1 1 d . . . . .
H27 H 0.9168 0.4372 0.6675 0.090 Uiso 1 1 calc R U . . .
C28 C 0.9102(3) 0.4406(3) 0.72370(18) 0.0748(8) Uani 1 1 d . . . . .
H28 H 0.9458 0.4572 0.7358 0.090 Uiso 1 1 calc R U . . .
C29 C 0.8750(3) 0.4263(3) 0.74596(18) 0.0748(8) Uani 1 1 d . . . . .
C30 C 0.9416(3) 0.4602(4) 0.8066(2) 0.114(3) Uani 1 1 d . . . . .
H30A H 0.9741 0.4386 0.8061 0.172 Uiso 1 1 calc R U . . .
H30B H 0.9435 0.4672 0.8343 0.172 Uiso 1 1 calc R U . . .
H30C H 0.9430 0.4930 0.7929 0.172 Uiso 1 1 calc R U . . .
C31 C 0.3643(2) 0.37094(19) 0.48288(17) 0.0567(13) Uani 1 1 d . . . . .
H31A H 0.3342 0.3529 0.4906 0.085 Uiso 1 1 calc R U . . .
H31B H 0.4017 0.3575 0.4986 0.085 Uiso 1 1 calc R U . . .
H31C H 0.3588 0.3651 0.4545 0.085 Uiso 1 1 calc R U . . .
C32 C 0.31027(18) 0.44945(16) 0.47267(11) 0.0334(9) Uani 1 1 d . . . . .
C33 C 0.26164(19) 0.42410(17) 0.44846(12) 0.0372(10) Uani 1 1 d . . . . .
H33 H 0.2628 0.3881 0.4432 0.045 Uiso 1 1 calc R U . . .
C34 C 0.2120(2) 0.45211(18) 0.43232(13) 0.0414(10) Uani 1 1 d . . . . .
H34 H 0.1790 0.4350 0.4157 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2094(2) 0.50350(19) 0.43971(13) 0.0436(10) Uani 1 1 d . . . . .
H35 H 0.1749 0.5223 0.4286 0.052 Uiso 1 1 calc R U . . .
C36 C 0.2585(2) 0.52847(18) 0.46404(13) 0.0402(10) Uani 1 1 d . . . . .
H36 H 0.2568 0.5644 0.4693 0.048 Uiso 1 1 calc R U . . .
C37 C 0.30894(18) 0.50224(16) 0.48039(11) 0.0334(9) Uani 1 1 d . . . . .
C38 C 0.36123(18) 0.53019(16) 0.50700(11) 0.0331(9) Uani 1 1 d . . . . .
H38A H 0.3963 0.5112 0.5073 0.040 Uiso 1 1 calc R U . . .
H38B H 0.3634 0.5655 0.4966 0.040 Uiso 1 1 calc R U . . .
C39 C 0.35648(17) 0.57756(15) 0.56319(11) 0.0300(8) Uani 1 1 d . . . . .
H39 H 0.3599 0.6084 0.5494 0.036 Uiso 1 1 calc R U . . .
C40 C 0.35058(17) 0.57932(15) 0.60344(11) 0.0284(8) Uani 1 1 d . . . . .
C41 C 0.3480(2) 0.62578(16) 0.62301(12) 0.0380(10) Uani 1 1 d . . . . .
H41 H 0.3500 0.6580 0.6105 0.046 Uiso 1 1 calc R U . . .
C42 C 0.3426(2) 0.62454(16) 0.66035(12) 0.0401(10) Uani 1 1 d . . . . .
H42 H 0.3407 0.6559 0.6740 0.048 Uiso 1 1 calc R U . . .
C43 C 0.33967(18) 0.57681(15) 0.67854(11) 0.0314(8) Uani 1 1 d . . . . .
C44 C 0.33449(18) 0.57150(15) 0.71845(11) 0.0328(9) Uani 1 1 d . . . . .
C45 C 0.3320(2) 0.61340(17) 0.74311(13) 0.0465(12) Uani 1 1 d . . . . .
H45 H 0.3336 0.6478 0.7339 0.056 Uiso 1 1 calc R U . . .
C46 C 0.3274(2) 0.60504(17) 0.78035(12) 0.0453(11) Uani 1 1 d . . . . .
H46 H 0.3248 0.6334 0.7969 0.054 Uiso 1 1 calc R U . . .
C47 C 0.32644(18) 0.55454(16) 0.79362(11) 0.0340(9) Uani 1 1 d . . . . .
C48 C 0.33251(17) 0.52155(15) 0.73381(11) 0.0300(8) Uani 1 1 d . . . . .
C49 C 0.3348(2) 0.47684(16) 0.71057(12) 0.0387(10) Uani 1 1 d . . . . .
H49 H 0.3332 0.4433 0.7212 0.046 Uiso 1 1 calc R U . . .
C50 C 0.3391(2) 0.48200(16) 0.67333(12) 0.0407(10) Uani 1 1 d . . . . .
H50 H 0.3401 0.4519 0.6581 0.049 Uiso 1 1 calc R U . . .
C51 C 0.34214(17) 0.53165(15) 0.65676(11) 0.0291(8) Uani 1 1 d . . . . .
C52 C 0.32260(19) 0.54142(16) 0.83321(12) 0.0361(9) Uani 1 1 d . . . . .
H52 H 0.3206 0.5680 0.8514 0.043 Uiso 1 1 calc R U . . .
C53 C 0.31893(19) 0.48121(17) 0.88279(11) 0.0374(10) Uani 1 1 d . . . . .
H53A H 0.2858 0.4582 0.8804 0.045 Uiso 1 1 calc R U . . .
H53B H 0.3136 0.5132 0.8967 0.045 Uiso 1 1 calc R U . . .
C54 C 0.3737(2) 0.45434(19) 0.90662(12) 0.0413(10) Uani 1 1 d . . . . .
C55 C 0.4188(2) 0.4832(2) 0.92972(13) 0.0477(12) Uani 1 1 d . . . . .
H55 H 0.4146 0.5196 0.9314 0.057 Uiso 1 1 calc R U . . .
C56 C 0.4708(2) 0.4599(3) 0.95077(14) 0.0580(14) Uani 1 1 d . . . . .
H56 H 0.5016 0.4803 0.9666 0.070 Uiso 1 1 calc R U . . .
C57 C 0.4766(3) 0.4078(3) 0.94824(15) 0.0626(15) Uani 1 1 d . . . . .
H57 H 0.5120 0.3919 0.9622 0.075 Uiso 1 1 calc R U . . .
C58 C 0.4327(3) 0.3779(2) 0.92611(15) 0.0583(14) Uani 1 1 d . . . . .
H58 H 0.4373 0.3414 0.9253 0.070 Uiso 1 1 calc R U . . .
C59 C 0.3806(2) 0.4011(2) 0.90437(13) 0.0489(12) Uani 1 1 d . . . . .
C60 C 0.3405(3) 0.3206(2) 0.87779(17) 0.0695(17) Uani 1 1 d . . . . .
H60A H 0.3741 0.3128 0.8694 0.104 Uiso 1 1 calc R U . . .
H60B H 0.3062 0.3069 0.8580 0.104 Uiso 1 1 calc R U . . .
H60C H 0.3447 0.3044 0.9037 0.104 Uiso 1 1 calc R U . . .
C61 C 0.4644(2) 0.6853(2) 0.56302(16) 0.0514(12) Uani 1 1 d . . . . .
C62 C 0.4670(2) 0.6792(2) 0.60217(18) 0.0602(14) Uani 1 1 d . . . . .
H62 H 0.4553 0.7068 0.6157 0.072 Uiso 1 1 calc R U . . .
C63 C 0.4870(3) 0.6323(3) 0.6229(2) 0.0739(18) Uani 1 1 d . . . . .
H63 H 0.4888 0.6288 0.6501 0.089 Uiso 1 1 calc R U . . .
C64 C 0.5036(2) 0.5921(2) 0.6035(2) 0.0653(16) Uani 1 1 d . . . . .
H64 H 0.5174 0.5608 0.6172 0.078 Uiso 1 1 calc R U . . .
C65 C 0.5001(3) 0.5975(2) 0.5648(2) 0.0743(18) Uani 1 1 d . . . . .
H65 H 0.5111 0.5697 0.5511 0.089 Uiso 1 1 calc R U . . .
C66 C 0.4809(2) 0.6426(2) 0.5454(2) 0.0632(15) Uani 1 1 d . . . . .
H66 H 0.4787 0.6449 0.5181 0.076 Uiso 1 1 calc R U . . .
C67 C 0.3678(2) 0.7136(2) 0.51791(16) 0.0506(12) Uani 1 1 d . . . . .
C68 C 0.3508(2) 0.6834(2) 0.48338(16) 0.0552(13) Uani 1 1 d . . . . .
H68 H 0.3776 0.6777 0.4693 0.066 Uiso 1 1 calc R U . . .
C69 C 0.2975(2) 0.6613(2) 0.46854(18) 0.0624(14) Uani 1 1 d . . . . .
H69 H 0.2874 0.6422 0.4444 0.075 Uiso 1 1 calc R U . . .
C70 C 0.2595(3) 0.6677(2) 0.48947(19) 0.0624(14) Uani 1 1 d . . . . .
H70 H 0.2229 0.6521 0.4799 0.075 Uiso 1 1 calc R U . . .
C71 C 0.2730(2) 0.6960(2) 0.52389(19) 0.0611(14) Uani 1 1 d . . . . .
H71 H 0.2462 0.7000 0.5381 0.073 Uiso 1 1 calc R U . . .
C72 C 0.3279(2) 0.7193(2) 0.53793(17) 0.0555(13) Uani 1 1 d . . . . .
H72 H 0.3374 0.7393 0.5617 0.067 Uiso 1 1 calc R U . . .
C73 C 0.4408(2) 0.7894(2) 0.56101(16) 0.0489(12) Uani 1 1 d . . . . .
C74 C 0.4011(2) 0.8290(2) 0.5476(2) 0.0660(15) Uani 1 1 d . . . . .
H74 H 0.3685 0.8225 0.5253 0.079 Uiso 1 1 calc R U . . .
C75 C 0.4069(3) 0.8769(3) 0.5649(2) 0.085(2) Uani 1 1 d . . . . .
H75 H 0.3787 0.9027 0.5543 0.102 Uiso 1 1 calc R U . . .
C76 C 0.4531(3) 0.8883(3) 0.5975(2) 0.082(2) Uani 1 1 d . . . . .
H76 H 0.4566 0.9212 0.6101 0.098 Uiso 1 1 calc R U . . .
C77 C 0.4950(3) 0.8498(3) 0.61184(19) 0.0732(17) Uani 1 1 d . . . . .
H77 H 0.5276 0.8565 0.6341 0.088 Uiso 1 1 calc R U . . .
C78 C 0.4881(2) 0.8018(2) 0.59305(17) 0.0580(13) Uani 1 1 d . . . . .
H78 H 0.5170 0.7764 0.6026 0.070 Uiso 1 1 calc R U . . .
C79 C 0.4608(2) 0.74736(19) 0.49869(16) 0.0540(13) Uani 1 1 d . . . . .
C80 C 0.4279(3) 0.7689(2) 0.46313(17) 0.0668(16) Uani 1 1 d . . . . .
H80 H 0.3885 0.7752 0.4593 0.080 Uiso 1 1 calc R U . . .
C81 C 0.4508(3) 0.7818(2) 0.43248(18) 0.0743(18) Uani 1 1 d . . . . .
H81 H 0.4268 0.7964 0.4084 0.089 Uiso 1 1 calc R U . . .
C82 C 0.5062(3) 0.7738(3) 0.4369(2) 0.080(2) Uani 1 1 d . . . . .
H82 H 0.5215 0.7827 0.4161 0.096 Uiso 1 1 calc R U . . .
C83 C 0.5409(3) 0.7526(2) 0.4715(2) 0.0738(18) Uani 1 1 d . . . . .
H83 H 0.5803 0.7469 0.4748 0.089 Uiso 1 1 calc R U . . .
C84 C 0.5179(3) 0.7394(2) 0.5021(2) 0.0669(16) Uani 1 1 d . . . . .
H84 H 0.5422 0.7245 0.5259 0.080 Uiso 1 1 calc R U . . .
C85 C 0.19237(18) 0.64861(18) 0.80994(12) 0.0381(10) Uani 1 1 d . . . . .
C86 C 0.1765(2) 0.6520(2) 0.76810(14) 0.0583(14) Uani 1 1 d . . . . .
H86 H 0.1727 0.6853 0.7561 0.070 Uiso 1 1 calc R U . . .
C87 C 0.1664(3) 0.6091(3) 0.74410(17) 0.0762(19) Uani 1 1 d . . . . .
H87 H 0.1563 0.6130 0.7160 0.091 Uiso 1 1 calc R U . . .
C88 C 0.1708(3) 0.5606(3) 0.76028(18) 0.0735(19) Uani 1 1 d . . . . .
H88 H 0.1635 0.5310 0.7435 0.088 Uiso 1 1 calc R U . . .
C89 C 0.1861(2) 0.5546(2) 0.80181(18) 0.0586(14) Uani 1 1 d . . . . .
H89 H 0.1894 0.5211 0.8135 0.070 Uiso 1 1 calc R U . . .
C90 C 0.19655(18) 0.59921(18) 0.82561(13) 0.0409(10) Uani 1 1 d . . . . .
H90 H 0.2069 0.5953 0.8537 0.049 Uiso 1 1 calc R U . . .
C91 C 0.20475(17) 0.69588(14) 0.88196(11) 0.0300(8) Uani 1 1 d . . . . .
C92 C 0.15623(18) 0.67385(15) 0.88799(12) 0.0344(9) Uani 1 1 d . . . . .
H92 H 0.1284 0.6587 0.8659 0.041 Uiso 1 1 calc R U . . .
C93 C 0.14685(18) 0.67314(16) 0.92482(12) 0.0359(9) Uani 1 1 d . . . . .
H93 H 0.1129 0.6581 0.9274 0.043 Uiso 1 1 calc R U . . .
C94 C 0.18680(19) 0.69429(16) 0.95769(12) 0.0374(10) Uani 1 1 d . . . . .
H94 H 0.1811 0.6932 0.9831 0.045 Uiso 1 1 calc R U . . .
C95 C 0.23509(19) 0.71699(16) 0.95294(12) 0.0354(9) Uani 1 1 d . . . . .
H95 H 0.2628 0.7320 0.9752 0.042 Uiso 1 1 calc R U . . .
C96 C 0.24348(18) 0.71804(15) 0.91574(12) 0.0327(9) Uani 1 1 d . . . . .
H96 H 0.2768 0.7344 0.9131 0.039 Uiso 1 1 calc R U . . .
C97 C 0.1775(4) 0.7563(3) 0.8209(3) 0.0380(6) Uani 0.6 1 d . . P B 1
C98 C 0.1198(3) 0.7569(3) 0.8004(2) 0.0380(6) Uani 0.6 1 d . . P B 1
H98 H 0.1007 0.7249 0.7926 0.046 Uiso 0.6 1 calc R U P B 1
C99 C 0.0886(4) 0.8023(3) 0.7908(2) 0.0380(6) Uani 0.6 1 d . . P B 1
H99 H 0.0488 0.8008 0.7768 0.046 Uiso 0.6 1 calc R U P B 1
C100 C 0.1153(4) 0.8503(3) 0.8015(2) 0.0380(6) Uani 0.6 1 d . . P B 1
H100 H 0.0943 0.8816 0.7946 0.046 Uiso 0.6 1 calc R U P B 1
C101 C 0.1731(3) 0.8511(3) 0.8222(2) 0.0380(6) Uani 0.6 1 d . . P B 1
H101 H 0.1923 0.8833 0.8297 0.046 Uiso 0.6 1 calc R U P B 1
C102 C 0.2034(4) 0.8046(3) 0.8322(2) 0.0380(6) Uani 0.6 1 d . . P B 1
H102 H 0.2428 0.8058 0.8471 0.046 Uiso 0.6 1 calc R U P B 1
C97B C 0.1623(6) 0.7433(5) 0.8148(4) 0.0380(6) Uani 0.4 1 d . . P B 2
C98B C 0.1035(5) 0.7299(5) 0.7943(3) 0.0380(6) Uani 0.4 1 d . . P B 2
H98B H 0.0929 0.6944 0.7908 0.046 Uiso 0.4 1 calc R U P B 2
C99B C 0.0615(5) 0.7679(4) 0.7796(3) 0.0380(6) Uani 0.4 1 d . . P B 2
H99B H 0.0230 0.7585 0.7663 0.046 Uiso 0.4 1 calc R U P B 2
C200 C 0.0778(5) 0.8209(5) 0.7848(3) 0.0380(6) Uani 0.4 1 d . . P B 2
H200 H 0.0499 0.8472 0.7755 0.046 Uiso 0.4 1 calc R U P B 2
C201 C 0.1315(5) 0.8336(5) 0.8026(3) 0.0380(6) Uani 0.4 1 d . . P B 2
H201 H 0.1423 0.8691 0.8052 0.046 Uiso 0.4 1 calc R U P B 2
C202 C 0.1728(5) 0.7955(4) 0.8178(3) 0.0380(6) Uani 0.4 1 d . . P B 2
H202 H 0.2108 0.8065 0.8311 0.046 Uiso 0.4 1 calc R U P B 2
C103 C 0.27811(19) 0.70972(15) 0.83832(12) 0.0344(9) Uani 1 1 d . . . . .
C104 C 0.2937(2) 0.73903(18) 0.80968(13) 0.0432(11) Uani 1 1 d . . . . .
H104 H 0.2645 0.7565 0.7898 0.052 Uiso 1 1 calc R U . . .
C105 C 0.3497(2) 0.7436(2) 0.80917(15) 0.0535(13) Uani 1 1 d . . . . .
H105 H 0.3580 0.7636 0.7890 0.064 Uiso 1 1 calc R U . . .
C106 C 0.3933(2) 0.7192(2) 0.83772(15) 0.0538(13) Uani 1 1 d . . . . .
H106 H 0.4318 0.7228 0.8378 0.065 Uiso 1 1 calc R U . . .
C107 C 0.3801(2) 0.6894(2) 0.86627(14) 0.0485(11) Uani 1 1 d . . . . .
H107 H 0.4096 0.6721 0.8861 0.058 Uiso 1 1 calc R U . . .
C108 C 0.32369(19) 0.68483(17) 0.86603(12) 0.0368(9) Uani 1 1 d . . . . .
H108 H 0.3157 0.6637 0.8857 0.044 Uiso 1 1 calc R U . . .
C109 C 0.4560(5) 0.9210(5) 0.4714(4) 0.1505(18) Uani 1 1 d . . . . .
H109 H 0.4186 0.9077 0.4675 0.181 Uiso 1 1 calc R U . . .
C110 C 0.4634(5) 0.9700(5) 0.4549(4) 0.1505(18) Uani 1 1 d . . . . .
H110 H 0.4316 0.9914 0.4422 0.181 Uiso 1 1 calc R U . . .
C111 C 0.5193(4) 0.9855(5) 0.4581(4) 0.1505(18) Uani 1 1 d D . . . .
H111 H 0.5256 1.0182 0.4479 0.181 Uiso 1 1 calc R U . . .
C112 C 0.5690(5) 0.9513(5) 0.4776(4) 0.1505(18) Uani 1 1 d D . . . .
H112 H 0.6066 0.9608 0.4781 0.181 Uiso 1 1 calc R U . . .
C113 C 0.5589(5) 0.9044(5) 0.4951(4) 0.1505(18) Uani 1 1 d . . . . .
H113 H 0.5900 0.8821 0.5074 0.181 Uiso 1 1 calc R U . . .
C114 C 0.5064(5) 0.8912(5) 0.4946(4) 0.1505(18) Uani 1 1 d . . . . .
H114 H 0.5012 0.8619 0.5094 0.181 Uiso 1 1 calc R U . . .
C115 C 0.4940(6) 0.8998(5) 0.3698(4) 0.137(4) Uani 1 1 d . . . . .
H115 H 0.4800 0.8990 0.3921 0.165 Uiso 1 1 calc R U . . .
C116 C 0.5373(4) 0.9362(5) 0.3683(4) 0.135(4) Uani 1 1 d . . . . .
H116 H 0.5522 0.9604 0.3893 0.162 Uiso 1 1 calc R U . . .
C117 C 0.5556(4) 0.9351(5) 0.3368(3) 0.116(3) Uani 1 1 d . . . . .
H117 H 0.5847 0.9590 0.3363 0.139 Uiso 1 1 calc R U . . .
C118 C 0.5365(4) 0.9025(5) 0.3050(3) 0.123(4) Uani 1 1 d . . . . .
H118 H 0.5511 0.9045 0.2830 0.147 Uiso 1 1 calc R U . . .
C119 C 0.4945(4) 0.8659(5) 0.3058(3) 0.139(4) Uani 1 1 d . . . . .
H119 H 0.4811 0.8416 0.2848 0.167 Uiso 1 1 calc R U . . .
C120 C 0.4728(5) 0.8657(6) 0.3381(4) 0.140(4) Uani 1 1 d . . . . .
H120 H 0.4432 0.8421 0.3384 0.168 Uiso 1 1 calc R U . . .
C121 C 0.2042(4) 0.2528(3) 0.8066(2) 0.094(3) Uani 1 1 d . . . . .
H121 H 0.1793 0.2675 0.7829 0.113 Uiso 1 1 calc R U . . .
C122 C 0.2494(5) 0.2198(3) 0.8052(3) 0.108(2) Uani 1 1 d . . . . .
H122 H 0.2554 0.2135 0.7802 0.129 Uiso 1 1 calc R U . . .
C123 C 0.2852(5) 0.1964(3) 0.8390(2) 0.108(2) Uani 1 1 d . . . . .
H123 H 0.3149 0.1738 0.8373 0.129 Uiso 1 1 calc R U . . .
C124 C 0.2769(3) 0.2065(3) 0.8752(2) 0.086(2) Uani 1 1 d . . . . .
H124 H 0.3009 0.1905 0.8987 0.103 Uiso 1 1 calc R U . . .
C125 C 0.2335(3) 0.2400(3) 0.8777(2) 0.080(2) Uani 1 1 d . . . . .
H125 H 0.2285 0.2473 0.9029 0.096 Uiso 1 1 calc R U . . .
C126 C 0.1972(4) 0.2630(3) 0.8429(3) 0.100(3) Uani 1 1 d . . . . .
H126 H 0.1677 0.2858 0.8446 0.120 Uiso 1 1 calc R U . . .
C127 C 0.4957(5) 0.5925(4) 0.76844(17) 0.130(4) Uani 1 1 d D . . . .
H127 H 0.4910 0.6245 0.7804 0.156 Uiso 1 1 calc R U . . .
C128 C 0.4938(5) 0.5477(3) 0.7876(2) 0.123(4) Uani 1 1 d D . . . .
H128 H 0.4908 0.5477 0.8138 0.148 Uiso 1 1 calc R U . . .
C129 C 0.4964(5) 0.5023(4) 0.76837(19) 0.133(4) Uani 1 1 d D . . . .
H129 H 0.4931 0.4703 0.7808 0.159 Uiso 1 1 calc R U . . .
N1 N 0.27937(14) 0.42401(13) 0.56104(9) 0.0334(7) Uani 1 1 d . . . . .
N2 N 0.38806(14) 0.40597(12) 0.59758(9) 0.0279(7) Uani 1 1 d . . . . .
N3 N 0.61287(15) 0.38857(12) 0.69104(10) 0.0325(7) Uani 1 1 d . . . . .
N4 N 0.72303(15) 0.38767(14) 0.72948(10) 0.0356(8) Uani 1 1 d . . . . .
N5 N 0.35683(13) 0.53313(12) 0.54749(9) 0.0267(7) Uani 1 1 d . . . . .
N6 N 0.34705(13) 0.53339(12) 0.61950(9) 0.0263(7) Uani 1 1 d . . . . .
N7 N 0.32907(14) 0.51328(12) 0.77098(9) 0.0294(7) Uani 1 1 d . . . . .
N8 N 0.32195(14) 0.49414(13) 0.84281(9) 0.0317(7) Uani 1 1 d . . . . .
O1 O 0.1722(13) 0.3712(14) 0.5858(10) 0.084(7) Uani 0.55 1 d . . P A 1
O1B O 0.1842(17) 0.3854(18) 0.5970(13) 0.084(7) Uani 0.45 1 d . . P A 2
O2 O 0.88886(15) 0.4335(2) 0.78662(12) 0.0798(14) Uani 1 1 d . . . . .
O3 O 0.36145(13) 0.42504(12) 0.49009(9) 0.0426(7) Uani 1 1 d . . . . .
O4 O 0.33514(16) 0.37533(14) 0.88101(10) 0.0570(9) Uani 1 1 d . . . . .
B1 B 0.4341(2) 0.7350(2) 0.53625(19) 0.0514(14) Uani 1 1 d . . . . .
B2 B 0.2117(2) 0.70087(19) 0.83720(14) 0.0355(11) Uani 1 1 d . . . . .
Cu1 Cu 0.34515(2) 0.47376(2) 0.58035(2) 0.02877(16) Uani 1 1 d . . . . .
Cu2 Cu 0.67324(3) 0.44536(2) 0.70027(2) 0.03111(16) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1B C1B H1D 109.5 . . ?
O1B C1B H1E 109.5 . . ?
H1D C1B H1E 109.5 . . ?
O1B C1B H1F 109.5 . . ?
H1D C1B H1F 109.5 . . ?
H1E C1B H1F 109.5 . . ?
O1 C2 C3 120.3(17) . . ?
O1 C2 C7 119.7(17) . . ?
C3 C2 C7 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 C8 122.9(7) . . ?
C2 C7 C8 116.9(7) . . ?
O1B C2B C3B 130(3) . . ?
O1B C2B C7B 110(3) . . ?
C3B C2B C7B 120.1(16) . . ?
C4B C3B C2B 117.6(16) . . ?
C4B C3B H3B 121.2 . . ?
C2B C3B H3B 121.2 . . ?
C3B C4B C5B 125.0(14) . . ?
C3B C4B H4B 117.5 . . ?
C5B C4B H4B 117.5 . . ?
C4B C5B C6B 116.8(15) . . ?
C4B C5B H5B 121.6 . . ?
C6B C5B H5B 121.6 . . ?
C7B C6B C5B 119.7(15) . . ?
C7B C6B H6B 120.2 . . ?
C5B C6B H6B 120.2 . . ?
C6B C7B C8 115.0(15) . . ?
C6B C7B C2B 120.9(14) . . ?
C8 C7B C2B 124.0(17) . . ?
C7B C8 N1 108.2(9) . . ?
N1 C8 C7 106.3(6) . . ?
N1 C8 H8A 110.5 . . ?
C7 C8 H8A 110.5 . . ?
N1 C8 H8B 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
N1 C9 C10 118.3(3) . . ?
N1 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C11 122.8(4) . . ?
N2 C10 C9 114.2(4) . . ?
C11 C10 C9 122.9(4) . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C21 C13 C12 117.8(4) . . ?
C21 C13 C14 118.6(3) . . ?
C12 C13 C14 123.6(4) . . ?
C15 C14 C18 116.9(4) . . ?
C15 C14 C13 123.8(4) . . ?
C18 C14 C13 119.3(4) . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.1(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
N3 C17 C16 123.1(4) . . ?
N3 C17 C22 114.3(4) . . ?
C16 C17 C22 122.6(4) . . ?
N3 C18 C14 122.6(4) . . ?
N3 C18 C19 117.6(3) . . ?
C14 C18 C19 119.8(4) . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
N2 C21 C13 122.4(3) . . ?
N2 C21 C20 117.2(3) . . ?
C13 C21 C20 120.4(4) . . ?
N4 C22 C17 118.2(4) . . ?
N4 C22 H22 120.9 . . ?
C17 C22 H22 120.9 . . ?
N4 C23 C24 111.7(4) . . ?
N4 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N4 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C29 119.7(5) . . ?
C25 C24 C23 122.2(6) . . ?
C29 C24 C23 118.1(5) . . ?
C24 C25 C26 121.2(6) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 118.0(6) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C26 C27 C28 122.3(6) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C29 C28 C27 118.1(6) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
O2 C29 C28 123.6(6) . . ?
O2 C29 C24 115.8(5) . . ?
C28 C29 C24 120.6(6) . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 C37 115.8(4) . . ?
O3 C32 C33 123.5(4) . . ?
C37 C32 C33 120.7(4) . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C35 C34 C33 121.4(4) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 118.9(5) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C37 C36 C35 121.7(4) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C32 118.2(4) . . ?
C36 C37 C38 120.5(4) . . ?
C32 C37 C38 121.3(4) . . ?
N5 C38 C37 108.9(3) . . ?
N5 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
N5 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
N5 C39 C40 117.6(3) . . ?
N5 C39 H39 121.2 . . ?
C40 C39 H39 121.2 . . ?
N6 C40 C41 122.5(3) . . ?
N6 C40 C39 115.0(3) . . ?
C41 C40 C39 122.5(3) . . ?
C42 C41 C40 119.4(4) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 119.8(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C51 117.5(3) . . ?
C42 C43 C44 123.8(3) . . ?
C51 C43 C44 118.7(4) . . ?
C45 C44 C48 117.1(4) . . ?
C45 C44 C43 124.0(4) . . ?
C48 C44 C43 118.8(3) . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.1(4) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
N7 C47 C46 122.4(4) . . ?
N7 C47 C52 114.3(4) . . ?
C46 C47 C52 123.4(4) . . ?
N7 C48 C44 122.5(3) . . ?
N7 C48 C49 116.9(3) . . ?
C44 C48 C49 120.6(3) . . ?
C50 C49 C48 120.3(4) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 121.1(4) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
N6 C51 C43 122.2(3) . . ?
N6 C51 C50 117.4(3) . . ?
C43 C51 C50 120.4(3) . . ?
N8 C52 C47 119.1(3) . . ?
N8 C52 H52 120.5 . . ?
C47 C52 H52 120.5 . . ?
N8 C53 C54 109.7(3) . . ?
N8 C53 H53A 109.7 . . ?
C54 C53 H53A 109.7 . . ?
N8 C53 H53B 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C55 C54 C59 118.6(4) . . ?
C55 C54 C53 119.8(4) . . ?
C59 C54 C53 121.6(4) . . ?
C54 C55 C56 121.3(5) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C57 C56 C55 119.2(6) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C56 C57 C58 121.2(5) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C57 C58 C59 120.0(5) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
O4 C59 C54 115.6(4) . . ?
O4 C59 C58 124.7(5) . . ?
C54 C59 C58 119.7(5) . . ?
O4 C60 H60A 109.5 . . ?
O4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 115.5(5) . . ?
C62 C61 B1 123.0(5) . . ?
C66 C61 B1 120.7(5) . . ?
C61 C62 C63 121.2(6) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C64 C63 C62 119.6(6) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 119.5(6) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.2(7) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 124.0(6) . . ?
C65 C66 H66 118.0 . . ?
C61 C66 H66 118.0 . . ?
C72 C67 C68 115.8(5) . . ?
C72 C67 B1 122.3(5) . . ?
C68 C67 B1 121.6(5) . . ?
C69 C68 C67 123.9(5) . . ?
C69 C68 H68 118.1 . . ?
C67 C68 H68 118.1 . . ?
C70 C69 C68 118.3(6) . . ?
C70 C69 H69 120.9 . . ?
C68 C69 H69 120.9 . . ?
C69 C70 C71 121.6(6) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 H70 119.2 . . ?
C70 C71 C72 118.8(5) . . ?
C70 C71 H71 120.6 . . ?
C72 C71 H71 120.6 . . ?
C67 C72 C71 121.6(6) . . ?
C67 C72 H72 119.2 . . ?
C71 C72 H72 119.2 . . ?
C78 C73 C74 115.5(5) . . ?
C78 C73 B1 123.8(5) . . ?
C74 C73 B1 120.3(5) . . ?
C75 C74 C73 123.1(6) . . ?
C75 C74 H74 118.4 . . ?
C73 C74 H74 118.4 . . ?
C74 C75 C76 120.8(6) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C75 C76 C77 118.3(6) . . ?
C75 C76 H76 120.9 . . ?
C77 C76 H76 120.9 . . ?
C78 C77 C76 119.3(6) . . ?
C78 C77 H77 120.4 . . ?
C76 C77 H77 120.4 . . ?
C73 C78 C77 122.9(6) . . ?
C73 C78 H78 118.5 . . ?
C77 C78 H78 118.5 . . ?
C80 C79 C84 115.7(6) . . ?
C80 C79 B1 122.0(5) . . ?
C84 C79 B1 122.2(5) . . ?
C79 C80 C81 122.2(7) . . ?
C79 C80 H80 118.9 . . ?
C81 C80 H80 118.9 . . ?
C82 C81 C80 120.5(7) . . ?
C82 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
C81 C82 C83 119.9(6) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 119.6(7) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 H83 120.2 . . ?
C79 C84 C83 122.2(7) . . ?
C79 C84 H84 118.9 . . ?
C83 C84 H84 118.9 . . ?
C90 C85 C86 116.1(4) . . ?
C90 C85 B2 123.5(4) . . ?
C86 C85 B2 120.0(4) . . ?
C87 C86 C85 122.4(6) . . ?
C87 C86 H86 118.8 . . ?
C85 C86 H86 118.8 . . ?
C88 C87 C86 120.5(5) . . ?
C88 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
C87 C88 C89 119.9(5) . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C90 C89 C88 118.4(6) . . ?
C90 C89 H89 120.8 . . ?
C88 C89 H89 120.8 . . ?
C85 C90 C89 122.8(5) . . ?
C85 C90 H90 118.6 . . ?
C89 C90 H90 118.6 . . ?
C92 C91 C96 115.3(4) . . ?
C92 C91 B2 121.6(4) . . ?
C96 C91 B2 122.8(4) . . ?
C93 C92 C91 122.9(4) . . ?
C93 C92 H92 118.5 . . ?
C91 C92 H92 118.5 . . ?
C94 C93 C92 120.1(4) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C95 C94 C93 118.9(4) . . ?
C95 C94 H94 120.6 . . ?
C93 C94 H94 120.6 . . ?
C94 C95 C96 120.4(4) . . ?
C94 C95 H95 119.8 . . ?
C96 C95 H95 119.8 . . ?
C95 C96 C91 122.5(4) . . ?
C95 C96 H96 118.8 . . ?
C91 C96 H96 118.8 . . ?
C98 C97 C102 116.3(8) . . ?
C98 C97 B2 121.2(7) . . ?
C102 C97 B2 121.9(7) . . ?
C97 C98 C99 122.8(8) . . ?
C97 C98 H98 118.6 . . ?
C99 C98 H98 118.6 . . ?
C98 C99 C100 120.2(8) . . ?
C98 C99 H99 119.9 . . ?
C100 C99 H99 119.9 . . ?
C101 C100 C99 118.6(7) . . ?
C101 C100 H100 120.7 . . ?
C99 C100 H100 120.7 . . ?
C100 C101 C102 119.9(8) . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
C97 C102 C101 122.2(8) . . ?
C97 C102 H102 118.9 . . ?
C101 C102 H102 118.9 . . ?
C202 C97B C98B 114.2(12) . . ?
C202 C97B B2 121.4(10) . . ?
C98B C97B B2 124.0(10) . . ?
C99B C98B C97B 121.9(12) . . ?
C99B C98B H98B 119.1 . . ?
C97B C98B H98B 119.1 . . ?
C98B C99B C200 118.6(12) . . ?
C98B C99B H99B 120.7 . . ?
C200 C99B H99B 120.7 . . ?
C201 C200 C99B 120.2(11) . . ?
C201 C200 H200 119.9 . . ?
C99B C200 H200 119.9 . . ?
C200 C201 C202 120.7(12) . . ?
C200 C201 H201 119.6 . . ?
C202 C201 H201 119.6 . . ?
C97B C202 C201 124.4(12) . . ?
C97B C202 H202 117.8 . . ?
C201 C202 H202 117.8 . . ?
C108 C103 C104 114.4(4) . . ?
C108 C103 B2 122.2(4) . . ?
C104 C103 B2 123.2(4) . . ?
C105 C104 C103 123.0(4) . . ?
C105 C104 H104 118.5 . . ?
C103 C104 H104 118.5 . . ?
C106 C105 C104 120.3(5) . . ?
C106 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C105 C106 C107 118.9(5) . . ?
C105 C106 H106 120.6 . . ?
C107 C106 H106 120.6 . . ?
C106 C107 C108 120.0(5) . . ?
C106 C107 H107 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 C103 123.4(4) . . ?
C107 C108 H108 118.3 . . ?
C103 C108 H108 118.3 . . ?
C110 C109 C114 119.9(10) . . ?
C110 C109 H109 120.1 . . ?
C114 C109 H109 120.1 . . ?
C111 C110 C109 117.7(11) . . ?
C111 C110 H110 121.2 . . ?
C109 C110 H110 121.2 . . ?
C110 C111 C112 120.9(11) . . ?
C110 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
C113 C112 C111 118.5(11) . . ?
C113 C112 H112 120.7 . . ?
C111 C112 H112 120.7 . . ?
C114 C113 C112 120.9(12) . . ?
C114 C113 H113 119.5 . . ?
C112 C113 H113 119.5 . . ?
C113 C114 C109 121.3(12) . . ?
C113 C114 H114 119.3 . . ?
C109 C114 H114 119.3 . . ?
C120 C115 C116 119.1(11) . . ?
C120 C115 H115 120.4 . . ?
C116 C115 H115 120.4 . . ?
C117 C116 C115 117.7(13) . . ?
C117 C116 H116 121.2 . . ?
C115 C116 H116 121.2 . . ?
C116 C117 C118 125.8(12) . . ?
C116 C117 H117 117.1 . . ?
C118 C117 H117 117.1 . . ?
C117 C118 C119 117.7(10) . . ?
C117 C118 H118 121.1 . . ?
C119 C118 H118 121.1 . . ?
C120 C119 C118 119.1(12) . . ?
C120 C119 H119 120.5 . . ?
C118 C119 H119 120.5 . . ?
C115 C120 C119 120.5(12) . . ?
C115 C120 H120 119.7 . . ?
C119 C120 H120 119.7 . . ?
C126 C121 C122 118.4(8) . . ?
C126 C121 H121 120.8 . . ?
C122 C121 H121 120.8 . . ?
C123 C122 C121 122.2(8) . . ?
C123 C122 H122 118.9 . . ?
C121 C122 H122 118.9 . . ?
C124 C123 C122 118.6(10) . . ?
C124 C123 H123 120.7 . . ?
C122 C123 H123 120.7 . . ?
C123 C124 C125 120.6(8) . . ?
C123 C124 H124 119.7 . . ?
C125 C124 H124 119.7 . . ?
C124 C125 C126 119.8(7) . . ?
C124 C125 H125 120.1 . . ?
C126 C125 H125 120.1 . . ?
C121 C126 C125 120.4(9) . . ?
C121 C126 H126 119.8 . . ?
C125 C126 H126 119.8 . . ?
C128 C127 C127 120.7(4) . 2_656 ?
C128 C127 H127 119.6 . . ?
C127 C127 H127 119.6 2_656 . ?
C127 C128 C129 118.2(6) . . ?
C127 C128 H128 120.9 . . ?
C129 C128 H128 120.9 . . ?
C129 C129 C128 120.9(4) 2_656 . ?
C129 C129 H129 119.6 2_656 . ?
C128 C129 H129 119.6 . . ?
C9 N1 C8 120.0(4) . . ?
C9 N1 Cu1 114.1(3) . . ?
C8 N1 Cu1 125.9(3) . . ?
C21 N2 C10 118.0(3) . . ?
C21 N2 Cu1 129.3(2) . . ?
C10 N2 Cu1 112.4(3) . . ?
C17 N3 C18 118.2(3) . . ?
C17 N3 Cu2 112.3(3) . . ?
C18 N3 Cu2 128.8(3) . . ?
C22 N4 C23 119.1(4) . . ?
C22 N4 Cu2 113.6(3) . . ?
C23 N4 Cu2 126.9(3) . . ?
C39 N5 C38 118.8(3) . . ?
C39 N5 Cu1 114.7(2) . . ?
C38 N5 Cu1 126.3(2) . . ?
C40 N6 C51 118.6(3) . . ?
C40 N6 Cu1 111.9(2) . . ?
C51 N6 Cu1 129.4(3) . . ?
C47 N7 C48 118.5(3) . . ?
C47 N7 Cu2 111.9(3) . 2_656 ?
C48 N7 Cu2 129.5(3) . 2_656 ?
C52 N8 C53 118.8(3) . . ?
C52 N8 Cu2 113.2(3) . 2_656 ?
C53 N8 Cu2 128.0(3) . 2_656 ?
C2 O1 C1 123(3) . . ?
C2B O1B C1B 112(4) . . ?
C29 O2 C30 118.0(5) . . ?
C32 O3 C31 117.3(3) . . ?
C59 O4 C60 117.4(4) . . ?
C61 B1 C73 114.4(5) . . ?
C61 B1 C67 100.6(4) . . ?
C73 B1 C67 115.0(4) . . ?
C61 B1 C79 112.7(4) . . ?
C73 B1 C79 105.0(4) . . ?
C67 B1 C79 109.4(4) . . ?
C103 B2 C85 103.7(3) . . ?
C103 B2 C91 112.6(3) . . ?
C85 B2 C91 113.7(4) . . ?
C103 B2 C97B 120.2(6) . . ?
C85 B2 C97B 103.1(5) . . ?
C91 B2 C97B 103.5(5) . . ?
C103 B2 C97 106.4(4) . . ?
C85 B2 C97 118.6(4) . . ?
C91 B2 C97 102.0(4) . . ?
N5 Cu1 N1 122.52(13) . . ?
N5 Cu1 N2 132.82(13) . . ?
N1 Cu1 N2 80.88(14) . . ?
N5 Cu1 N6 80.63(12) . . ?
N1 Cu1 N6 123.69(13) . . ?
N2 Cu1 N6 122.62(12) . . ?
N4 Cu2 N8 133.54(14) . 2_656 ?
N4 Cu2 N7 119.40(14) . 2_656 ?
N8 Cu2 N7 81.57(13) 2_656 2_656 ?
N4 Cu2 N3 81.21(14) . . ?
N8 Cu2 N3 122.67(13) 2_656 . ?
N7 Cu2 N3 124.66(13) 2_656 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.40(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1B O1B 1.52(5) . ?
C1B H1D 0.9800 . ?
C1B H1E 0.9800 . ?
C1B H1F 0.9800 . ?
C2 O1 1.37(3) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.522(7) . ?
C2B O1B 1.29(5) . ?
C2B C3B 1.424(19) . ?
C2B C7B 1.44(2) . ?
C3B C4B 1.38(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.43(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.440(14) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.41(2) . ?
C6B H6B 0.9500 . ?
C7B C8 1.435(16) . ?
C8 N1 1.470(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.269(6) . ?
C9 C10 1.468(6) . ?
C9 H9 0.9500 . ?
C10 N2 1.350(5) . ?
C10 C11 1.391(6) . ?
C11 C12 1.361(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.409(5) . ?
C12 H12 0.9500 . ?
C13 C21 1.408(6) . ?
C13 C14 1.446(6) . ?
C14 C15 1.407(6) . ?
C14 C18 1.424(5) . ?
C15 C16 1.373(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(6) . ?
C16 H16 0.9500 . ?
C17 N3 1.336(5) . ?
C17 C22 1.471(6) . ?
C18 N3 1.354(5) . ?
C18 C19 1.426(6) . ?
C19 C20 1.347(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.437(5) . ?
C20 H20 0.9500 . ?
C21 N2 1.350(5) . ?
C22 N4 1.280(6) . ?
C22 H22 0.9500 . ?
C23 N4 1.461(6) . ?
C23 C24 1.515(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.373(9) . ?
C24 C29 1.414(9) . ?
C25 C26 1.400(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(8) . ?
C28 H28 0.9500 . ?
C29 O2 1.380(7) . ?
C30 O2 1.447(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O3 1.425(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O3 1.372(5) . ?
C32 C37 1.392(6) . ?
C32 C33 1.400(6) . ?
C33 C34 1.382(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.357(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.521(5) . ?
C38 N5 1.466(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N5 1.275(5) . ?
C39 C40 1.471(5) . ?
C39 H39 0.9500 . ?
C40 N6 1.328(5) . ?
C40 C41 1.395(6) . ?
C41 C42 1.364(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.401(6) . ?
C42 H42 0.9500 . ?
C43 C51 1.408(5) . ?
C43 C44 1.457(5) . ?
C44 C45 1.401(6) . ?
C44 C48 1.405(6) . ?
C45 C46 1.369(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(6) . ?
C46 H46 0.9500 . ?
C47 N7 1.344(5) . ?
C47 C52 1.467(6) . ?
C48 N7 1.356(5) . ?
C48 C49 1.426(5) . ?
C49 C50 1.356(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.420(6) . ?
C50 H50 0.9500 . ?
C51 N6 1.356(5) . ?
C52 N8 1.268(5) . ?
C52 H52 0.9500 . ?
C53 N8 1.472(5) . ?
C53 C54 1.518(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.376(7) . ?
C54 C59 1.390(7) . ?
C55 C56 1.401(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.360(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.361(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.410(7) . ?
C58 H58 0.9500 . ?
C59 O4 1.343(6) . ?
C60 O4 1.428(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.371(8) . ?
C61 C66 1.385(8) . ?
C61 B1 1.632(8) . ?
C62 C63 1.422(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.372(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.346(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.358(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.382(7) . ?
C67 C68 1.397(8) . ?
C67 B1 1.653(8) . ?
C68 C69 1.377(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.365(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.367(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.420(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.387(8) . ?
C73 C74 1.393(7) . ?
C73 B1 1.635(8) . ?
C74 C75 1.367(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.378(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.408(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.390(8) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.383(8) . ?
C79 C84 1.385(8) . ?
C79 B1 1.679(8) . ?
C80 C81 1.403(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.338(10) . ?
C81 H81 0.9500 . ?
C82 C83 1.370(10) . ?
C82 H82 0.9500 . ?
C83 C84 1.405(8) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C90 1.381(7) . ?
C85 C86 1.408(6) . ?
C85 B2 1.640(7) . ?
C86 C87 1.371(8) . ?
C86 H86 0.9500 . ?
C87 C88 1.365(10) . ?
C87 H87 0.9500 . ?
C88 C89 1.404(9) . ?
C88 H88 0.9500 . ?
C89 C90 1.401(7) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.395(6) . ?
C91 C96 1.399(6) . ?
C91 B2 1.644(6) . ?
C92 C93 1.387(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.381(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.379(6) . ?
C94 H94 0.9500 . ?
C95 C96 1.389(6) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C98 1.381(12) . ?
C97 C102 1.399(11) . ?
C97 B2 1.671(10) . ?
C98 C99 1.383(10) . ?
C98 H98 0.9500 . ?
C99 C100 1.399(13) . ?
C99 H99 0.9500 . ?
C100 C101 1.384(11) . ?
C100 H100 0.9500 . ?
C101 C102 1.400(10) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C97B C202 1.370(17) . ?
C97B C98B 1.445(18) . ?
C97B B2 1.646(15) . ?
C98B C99B 1.403(14) . ?
C98B H98B 0.9500 . ?
C99B C200 1.421(17) . ?
C99B H99B 0.9500 . ?
C200 C201 1.32(2) . ?
C200 H200 0.9500 . ?
C201 C202 1.398(16) . ?
C201 H201 0.9500 . ?
C202 H202 0.9500 . ?
C103 C108 1.397(6) . ?
C103 C104 1.405(6) . ?
C103 B2 1.636(7) . ?
C104 C105 1.388(7) . ?
C104 H104 0.9500 . ?
C105 C106 1.377(7) . ?
C105 H105 0.9500 . ?
C106 C107 1.382(7) . ?
C106 H106 0.9500 . ?
C107 C108 1.388(7) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.428(15) . ?
C109 C114 1.474(15) . ?
C109 H109 0.9500 . ?
C110 C111 1.400(14) . ?
C110 H110 0.9500 . ?
C111 C112 1.493(12) . ?
C111 H111 0.9500 . ?
C112 C113 1.415(15) . ?
C112 H112 0.9500 . ?
C113 C114 1.330(14) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 C120 1.393(16) . ?
C115 C116 1.431(16) . ?
C115 H115 0.9500 . ?
C116 C117 1.321(13) . ?
C116 H116 0.9500 . ?
C117 C118 1.365(14) . ?
C117 H117 0.9500 . ?
C118 C119 1.409(14) . ?
C118 H118 0.9500 . ?
C119 C120 1.395(14) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C126 1.369(11) . ?
C121 C122 1.410(13) . ?
C121 H121 0.9500 . ?
C122 C123 1.386(13) . ?
C122 H122 0.9500 . ?
C123 C124 1.378(10) . ?
C123 H123 0.9500 . ?
C124 C125 1.399(10) . ?
C124 H124 0.9500 . ?
C125 C126 1.410(11) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 C128 1.349(8) . ?
C127 C127 1.380(9) 2_656 ?
C127 H127 0.9500 . ?
C128 C129 1.366(8) . ?
C128 H128 0.9500 . ?
C129 C129 1.360(8) 2_656 ?
C129 H129 0.9500 . ?
N1 Cu1 2.013(3) . ?
N2 Cu1 2.037(3) . ?
N3 Cu2 2.040(3) . ?
N4 Cu2 2.001(4) . ?
N5 Cu1 1.994(3) . ?
N6 Cu1 2.058(3) . ?
N7 Cu2 2.035(3) 2_656 ?
N8 Cu2 2.004(3) 2_656 ?
Cu2 N8 2.004(3) 2_656 ?
Cu2 N7 2.035(3) 2_656 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -179.9(18) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C5 C6 C7 C8 -175.9(10) . . . . ?
O1 C2 C7 C6 179.9(18) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
O1 C2 C7 C8 -4.0(17) . . . . ?
C3 C2 C7 C8 176.1(9) . . . . ?
O1B C2B C3B C4B 179(3) . . . . ?
C7B C2B C3B C4B -2(2) . . . . ?
C2B C3B C4B C5B 2(2) . . . . ?
C3B C4B C5B C6B 0(2) . . . . ?
C4B C5B C6B C7B -1.2(19) . . . . ?
C5B C6B C7B C8 -174.4(13) . . . . ?
C5B C6B C7B C2B 1(2) . . . . ?
O1B C2B C7B C6B 180(2) . . . . ?
C3B C2B C7B C6B 0(2) . . . . ?
O1B C2B C7B C8 -5(3) . . . . ?
C3B C2B C7B C8 175.6(16) . . . . ?
C6B C7B C8 N1 96.1(14) . . . . ?
C2B C7B C8 N1 -79.3(15) . . . . ?
C6 C7 C8 N1 88.1(8) . . . . ?
C2 C7 C8 N1 -87.9(6) . . . . ?
N1 C9 C10 N2 -3.5(5) . . . . ?
N1 C9 C10 C11 174.4(4) . . . . ?
N2 C10 C11 C12 4.0(6) . . . . ?
C9 C10 C11 C12 -173.7(4) . . . . ?
C10 C11 C12 C13 -2.3(6) . . . . ?
C11 C12 C13 C21 -0.6(6) . . . . ?
C11 C12 C13 C14 177.4(4) . . . . ?
C21 C13 C14 C15 174.8(4) . . . . ?
C12 C13 C14 C15 -3.1(7) . . . . ?
C21 C13 C14 C18 -3.8(6) . . . . ?
C12 C13 C14 C18 178.3(4) . . . . ?
C18 C14 C15 C16 -1.3(7) . . . . ?
C13 C14 C15 C16 -180.0(4) . . . . ?
C14 C15 C16 C17 -1.6(7) . . . . ?
C15 C16 C17 N3 3.1(7) . . . . ?
C15 C16 C17 C22 -175.8(4) . . . . ?
C15 C14 C18 N3 3.0(6) . . . . ?
C13 C14 C18 N3 -178.2(4) . . . . ?
C15 C14 C18 C19 -176.8(4) . . . . ?
C13 C14 C18 C19 2.0(6) . . . . ?
N3 C18 C19 C20 -179.7(3) . . . . ?
C14 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C12 C13 C21 N2 2.1(6) . . . . ?
C14 C13 C21 N2 -176.0(3) . . . . ?
C12 C13 C21 C20 -178.3(4) . . . . ?
C14 C13 C21 C20 3.6(5) . . . . ?
C19 C20 C21 N2 178.1(3) . . . . ?
C19 C20 C21 C13 -1.6(5) . . . . ?
N3 C17 C22 N4 -7.3(6) . . . . ?
C16 C17 C22 N4 171.7(4) . . . . ?
N4 C23 C24 C25 -19.9(9) . . . . ?
N4 C23 C24 C29 158.3(6) . . . . ?
C29 C24 C25 C26 2.7(11) . . . . ?
C23 C24 C25 C26 -179.2(6) . . . . ?
C24 C25 C26 C27 -2.3(11) . . . . ?
C25 C26 C27 C28 -1.2(11) . . . . ?
C26 C27 C28 C29 4.0(11) . . . . ?
C27 C28 C29 O2 178.0(7) . . . . ?
C27 C28 C29 C24 -3.5(11) . . . . ?
C25 C24 C29 O2 178.8(6) . . . . ?
C23 C24 C29 O2 0.6(10) . . . . ?
C25 C24 C29 C28 0.3(11) . . . . ?
C23 C24 C29 C28 -177.9(6) . . . . ?
O3 C32 C33 C34 179.9(4) . . . . ?
C37 C32 C33 C34 -0.2(6) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C33 C34 C35 C36 0.5(7) . . . . ?
C34 C35 C36 C37 0.1(7) . . . . ?
C35 C36 C37 C32 -0.8(6) . . . . ?
C35 C36 C37 C38 -179.3(4) . . . . ?
O3 C32 C37 C36 -179.2(3) . . . . ?
C33 C32 C37 C36 0.8(6) . . . . ?
O3 C32 C37 C38 -0.8(5) . . . . ?
C33 C32 C37 C38 179.3(3) . . . . ?
C36 C37 C38 N5 82.3(4) . . . . ?
C32 C37 C38 N5 -96.1(4) . . . . ?
N5 C39 C40 N6 1.0(5) . . . . ?
N5 C39 C40 C41 -178.1(4) . . . . ?
N6 C40 C41 C42 1.1(7) . . . . ?
C39 C40 C41 C42 -180.0(4) . . . . ?
C40 C41 C42 C43 0.0(7) . . . . ?
C41 C42 C43 C51 -0.5(7) . . . . ?
C41 C42 C43 C44 179.3(4) . . . . ?
C42 C43 C44 C45 -0.2(7) . . . . ?
C51 C43 C44 C45 179.6(4) . . . . ?
C42 C43 C44 C48 -179.4(4) . . . . ?
C51 C43 C44 C48 0.4(6) . . . . ?
C48 C44 C45 C46 -0.5(7) . . . . ?
C43 C44 C45 C46 -179.7(5) . . . . ?
C44 C45 C46 C47 1.4(8) . . . . ?
C45 C46 C47 N7 -1.0(7) . . . . ?
C45 C46 C47 C52 178.9(5) . . . . ?
C45 C44 C48 N7 -0.8(6) . . . . ?
C43 C44 C48 N7 178.4(4) . . . . ?
C45 C44 C48 C49 180.0(4) . . . . ?
C43 C44 C48 C49 -0.8(6) . . . . ?
N7 C48 C49 C50 -179.0(4) . . . . ?
C44 C48 C49 C50 0.3(7) . . . . ?
C48 C49 C50 C51 0.7(7) . . . . ?
C42 C43 C51 N6 -0.1(6) . . . . ?
C44 C43 C51 N6 -179.9(4) . . . . ?
C42 C43 C51 C50 -179.6(4) . . . . ?
C44 C43 C51 C50 0.6(6) . . . . ?
C49 C50 C51 N6 179.3(4) . . . . ?
C49 C50 C51 C43 -1.1(7) . . . . ?
N7 C47 C52 N8 -0.1(6) . . . . ?
C46 C47 C52 N8 179.9(4) . . . . ?
N8 C53 C54 C55 90.6(4) . . . . ?
N8 C53 C54 C59 -86.4(5) . . . . ?
C59 C54 C55 C56 -0.2(6) . . . . ?
C53 C54 C55 C56 -177.3(4) . . . . ?
C54 C55 C56 C57 0.0(7) . . . . ?
C55 C56 C57 C58 -0.9(8) . . . . ?
C56 C57 C58 C59 1.8(8) . . . . ?
C55 C54 C59 O4 -179.3(4) . . . . ?
C53 C54 C59 O4 -2.3(6) . . . . ?
C55 C54 C59 C58 1.1(7) . . . . ?
C53 C54 C59 C58 178.2(4) . . . . ?
C57 C58 C59 O4 178.6(5) . . . . ?
C57 C58 C59 C54 -2.0(7) . . . . ?
C66 C61 C62 C63 1.7(7) . . . . ?
B1 C61 C62 C63 171.6(5) . . . . ?
C61 C62 C63 C64 -0.5(8) . . . . ?
C62 C63 C64 C65 -0.8(9) . . . . ?
C63 C64 C65 C66 0.8(9) . . . . ?
C64 C65 C66 C61 0.5(9) . . . . ?
C62 C61 C66 C65 -1.7(8) . . . . ?
B1 C61 C66 C65 -171.9(5) . . . . ?
C72 C67 C68 C69 1.9(8) . . . . ?
B1 C67 C68 C69 174.9(5) . . . . ?
C67 C68 C69 C70 -2.4(9) . . . . ?
C68 C69 C70 C71 1.3(9) . . . . ?
C69 C70 C71 C72 0.2(8) . . . . ?
C68 C67 C72 C71 -0.3(7) . . . . ?
B1 C67 C72 C71 -173.3(5) . . . . ?
C70 C71 C72 C67 -0.7(8) . . . . ?
C78 C73 C74 C75 -1.4(9) . . . . ?
B1 C73 C74 C75 -174.2(6) . . . . ?
C73 C74 C75 C76 -0.7(11) . . . . ?
C74 C75 C76 C77 1.8(11) . . . . ?
C75 C76 C77 C78 -0.8(10) . . . . ?
C74 C73 C78 C77 2.4(8) . . . . ?
B1 C73 C78 C77 175.0(5) . . . . ?
C76 C77 C78 C73 -1.4(9) . . . . ?
C84 C79 C80 C81 0.0(8) . . . . ?
B1 C79 C80 C81 176.6(5) . . . . ?
C79 C80 C81 C82 -0.4(10) . . . . ?
C80 C81 C82 C83 0.3(10) . . . . ?
C81 C82 C83 C84 0.2(10) . . . . ?
C80 C79 C84 C83 0.4(8) . . . . ?
B1 C79 C84 C83 -176.1(5) . . . . ?
C82 C83 C84 C79 -0.5(9) . . . . ?
C90 C85 C86 C87 -0.7(8) . . . . ?
B2 C85 C86 C87 172.3(5) . . . . ?
C85 C86 C87 C88 0.8(10) . . . . ?
C86 C87 C88 C89 -0.4(10) . . . . ?
C87 C88 C89 C90 0.0(9) . . . . ?
C86 C85 C90 C89 0.3(7) . . . . ?
B2 C85 C90 C89 -172.4(4) . . . . ?
C88 C89 C90 C85 0.0(7) . . . . ?
C96 C91 C92 C93 -0.7(5) . . . . ?
B2 C91 C92 C93 -174.2(4) . . . . ?
C91 C92 C93 C94 -0.8(6) . . . . ?
C92 C93 C94 C95 1.5(6) . . . . ?
C93 C94 C95 C96 -0.6(6) . . . . ?
C94 C95 C96 C91 -1.0(6) . . . . ?
C92 C91 C96 C95 1.7(5) . . . . ?
B2 C91 C96 C95 175.1(4) . . . . ?
C102 C97 C98 C99 0.9(11) . . . . ?
B2 C97 C98 C99 171.8(7) . . . . ?
C97 C98 C99 C100 0.5(12) . . . . ?
C98 C99 C100 C101 -0.8(11) . . . . ?
C99 C100 C101 C102 -0.3(11) . . . . ?
C98 C97 C102 C101 -2.0(11) . . . . ?
B2 C97 C102 C101 -172.9(6) . . . . ?
C100 C101 C102 C97 1.8(11) . . . . ?
C202 C97B C98B C99B -0.8(16) . . . . ?
B2 C97B C98B C99B 172.7(9) . . . . ?
C97B C98B C99B C200 0.4(16) . . . . ?
C98B C99B C200 C201 1.1(16) . . . . ?
C99B C200 C201 C202 -2.2(18) . . . . ?
C98B C97B C202 C201 -0.2(17) . . . . ?
B2 C97B C202 C201 -174.0(10) . . . . ?
C200 C201 C202 C97B 1.8(19) . . . . ?
C108 C103 C104 C105 -0.9(6) . . . . ?
B2 C103 C104 C105 -175.5(4) . . . . ?
C103 C104 C105 C106 -0.6(8) . . . . ?
C104 C105 C106 C107 1.3(8) . . . . ?
C105 C106 C107 C108 -0.5(8) . . . . ?
C106 C107 C108 C103 -1.0(7) . . . . ?
C104 C103 C108 C107 1.7(6) . . . . ?
B2 C103 C108 C107 176.4(4) . . . . ?
C114 C109 C110 C111 6(2) . . . . ?
C109 C110 C111 C112 1(2) . . . . ?
C110 C111 C112 C113 -4(2) . . . . ?
C111 C112 C113 C114 0(2) . . . . ?
C112 C113 C114 C109 8(2) . . . . ?
C110 C109 C114 C113 -11(2) . . . . ?
C120 C115 C116 C117 -0.9(15) . . . . ?
C115 C116 C117 C118 0.9(15) . . . . ?
C116 C117 C118 C119 -1.6(15) . . . . ?
C117 C118 C119 C120 2.4(15) . . . . ?
C116 C115 C120 C119 1.9(17) . . . . ?
C118 C119 C120 C115 -2.7(17) . . . . ?
C126 C121 C122 C123 2.3(11) . . . . ?
C121 C122 C123 C124 -1.2(12) . . . . ?
C122 C123 C124 C125 -0.5(11) . . . . ?
C123 C124 C125 C126 1.1(10) . . . . ?
C122 C121 C126 C125 -1.6(10) . . . . ?
C124 C125 C126 C121 0.0(10) . . . . ?
C127 C127 C128 C129 -5(2) 2_656 . . . ?
C127 C128 C129 C129 3(2) . . . 2_656 ?
C10 C9 N1 C8 -174.6(3) . . . . ?
C10 C9 N1 Cu1 4.0(5) . . . . ?
C7B C8 N1 C9 110.9(11) . . . . ?
C7 C8 N1 C9 105.0(6) . . . . ?
C7B C8 N1 Cu1 -67.5(10) . . . . ?
C7 C8 N1 Cu1 -73.4(6) . . . . ?
C13 C21 N2 C10 -0.5(5) . . . . ?
C20 C21 N2 C10 179.8(3) . . . . ?
C13 C21 N2 Cu1 172.6(3) . . . . ?
C20 C21 N2 Cu1 -7.1(5) . . . . ?
C11 C10 N2 C21 -2.6(5) . . . . ?
C9 C10 N2 C21 175.4(3) . . . . ?
C11 C10 N2 Cu1 -176.8(3) . . . . ?
C9 C10 N2 Cu1 1.1(4) . . . . ?
C16 C17 N3 C18 -1.4(6) . . . . ?
C22 C17 N3 C18 177.6(4) . . . . ?
C16 C17 N3 Cu2 -173.3(4) . . . . ?
C22 C17 N3 Cu2 5.7(5) . . . . ?
C14 C18 N3 C17 -1.7(6) . . . . ?
C19 C18 N3 C17 178.1(4) . . . . ?
C14 C18 N3 Cu2 168.7(3) . . . . ?
C19 C18 N3 Cu2 -11.5(5) . . . . ?
C17 C22 N4 C23 178.7(4) . . . . ?
C17 C22 N4 Cu2 4.9(5) . . . . ?
C24 C23 N4 C22 121.5(5) . . . . ?
C24 C23 N4 Cu2 -65.6(5) . . . . ?
C40 C39 N5 C38 178.5(3) . . . . ?
C40 C39 N5 Cu1 3.0(5) . . . . ?
C37 C38 N5 C39 -120.6(4) . . . . ?
C37 C38 N5 Cu1 54.4(4) . . . . ?
C41 C40 N6 C51 -1.6(6) . . . . ?
C39 C40 N6 C51 179.3(3) . . . . ?
C41 C40 N6 Cu1 174.9(3) . . . . ?
C39 C40 N6 Cu1 -4.2(4) . . . . ?
C43 C51 N6 C40 1.1(6) . . . . ?
C50 C51 N6 C40 -179.3(4) . . . . ?
C43 C51 N6 Cu1 -174.7(3) . . . . ?
C50 C51 N6 Cu1 4.9(6) . . . . ?
C46 C47 N7 C48 -0.3(6) . . . . ?
C52 C47 N7 C48 179.8(4) . . . . ?
C46 C47 N7 Cu2 180.0(4) . . . 2_656 ?
C52 C47 N7 Cu2 0.0(4) . . . 2_656 ?
C44 C48 N7 C47 1.2(6) . . . . ?
C49 C48 N7 C47 -179.5(4) . . . . ?
C44 C48 N7 Cu2 -179.1(3) . . . 2_656 ?
C49 C48 N7 Cu2 0.2(6) . . . 2_656 ?
C47 C52 N8 C53 179.1(4) . . . . ?
C47 C52 N8 Cu2 0.2(5) . . . 2_656 ?
C54 C53 N8 C52 -114.6(4) . . . . ?
C54 C53 N8 Cu2 64.2(5) . . . 2_656 ?
C3 C2 O1 C1 18(4) . . . . ?
C7 C2 O1 C1 -162(2) . . . . ?
C3B C2B O1B C1B 5(4) . . . . ?
C7B C2B O1B C1B -174(2) . . . . ?
C28 C29 O2 C30 3.9(11) . . . . ?
C24 C29 O2 C30 -174.6(7) . . . . ?
C37 C32 O3 C31 179.8(4) . . . . ?
C33 C32 O3 C31 -0.2(6) . . . . ?
C54 C59 O4 C60 179.9(4) . . . . ?
C58 C59 O4 C60 -0.6(7) . . . . ?
C62 C61 B1 C73 34.4(7) . . . . ?
C66 C61 B1 C73 -156.2(5) . . . . ?
C62 C61 B1 C67 -89.4(6) . . . . ?
C66 C61 B1 C67 80.0(6) . . . . ?
C62 C61 B1 C79 154.2(5) . . . . ?
C66 C61 B1 C79 -36.3(6) . . . . ?
C78 C73 B1 C61 32.5(7) . . . . ?
C74 C73 B1 C61 -155.3(5) . . . . ?
C78 C73 B1 C67 148.2(5) . . . . ?
C74 C73 B1 C67 -39.6(7) . . . . ?
C78 C73 B1 C79 -91.6(6) . . . . ?
C74 C73 B1 C79 80.6(6) . . . . ?
C72 C67 B1 C61 87.2(6) . . . . ?
C68 C67 B1 C61 -85.3(6) . . . . ?
C72 C67 B1 C73 -36.2(7) . . . . ?
C68 C67 B1 C73 151.3(5) . . . . ?
C72 C67 B1 C79 -153.9(5) . . . . ?
C68 C67 B1 C79 33.6(6) . . . . ?
C80 C79 B1 C61 149.2(5) . . . . ?
C84 C79 B1 C61 -34.4(7) . . . . ?
C80 C79 B1 C73 -85.6(6) . . . . ?
C84 C79 B1 C73 90.7(6) . . . . ?
C80 C79 B1 C67 38.2(7) . . . . ?
C84 C79 B1 C67 -145.4(5) . . . . ?
C108 C103 B2 C85 -85.2(4) . . . . ?
C104 C103 B2 C85 89.0(5) . . . . ?
C108 C103 B2 C91 38.1(5) . . . . ?
C104 C103 B2 C91 -147.7(4) . . . . ?
C108 C103 B2 C97B 160.4(6) . . . . ?
C104 C103 B2 C97B -25.3(8) . . . . ?
C108 C103 B2 C97 149.0(4) . . . . ?
C104 C103 B2 C97 -36.8(6) . . . . ?
C90 C85 B2 C103 92.6(5) . . . . ?
C86 C85 B2 C103 -79.8(5) . . . . ?
C90 C85 B2 C91 -30.0(6) . . . . ?
C86 C85 B2 C91 157.6(4) . . . . ?
C90 C85 B2 C97B -141.3(6) . . . . ?
C86 C85 B2 C97B 46.2(7) . . . . ?
C90 C85 B2 C97 -149.8(5) . . . . ?
C86 C85 B2 C97 37.8(7) . . . . ?
C92 C91 B2 C103 -161.3(3) . . . . ?
C96 C91 B2 C103 25.7(5) . . . . ?
C92 C91 B2 C85 -43.7(5) . . . . ?
C96 C91 B2 C85 143.3(4) . . . . ?
C92 C91 B2 C97B 67.4(6) . . . . ?
C96 C91 B2 C97B -105.6(6) . . . . ?
C92 C91 B2 C97 85.1(5) . . . . ?
C96 C91 B2 C97 -87.9(5) . . . . ?
C202 C97B B2 C103 -39.9(13) . . . . ?
C98B C97B B2 C103 147.0(9) . . . . ?
C202 C97B B2 C85 -154.5(10) . . . . ?
C98B C97B B2 C85 32.4(12) . . . . ?
C202 C97B B2 C91 86.8(11) . . . . ?
C98B C97B B2 C91 -86.3(11) . . . . ?
C98 C97 B2 C103 151.7(7) . . . . ?
C102 C97 B2 C103 -37.9(8) . . . . ?
C98 C97 B2 C85 35.5(9) . . . . ?
C102 C97 B2 C85 -154.0(6) . . . . ?
C98 C97 B2 C91 -90.2(7) . . . . ?
C102 C97 B2 C91 80.3(8) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.727 0.250 214 46 ' '
2 0.000 0.273 0.750 213 46 ' '
3 0.178 0.372 0.038 10 0 ' '
4 0.178 0.628 0.538 10 0 ' '
5 0.322 0.872 0.462 10 0 ' '
6 0.322 0.128 0.962 10 0 ' '
7 0.500 0.227 0.250 214 46 ' '
8 0.500 0.773 0.750 213 46 ' '
9 0.678 0.872 0.038 10 0 ' '
10 0.678 0.128 0.538 10 0 ' '
11 0.822 0.372 0.462 10 0 ' '
12 0.822 0.628 0.962 10 0 ' '
