#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:57:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179460 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/57/4335726.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_4335726
loop_
_publ_author_name
'Ajay Pal Singh Pannu'
'James R. Stevens'
'Paul G. Plieger'
_publ_contact_author_address
;
Institute of Fundamental Sciences
Massey University
Private Bag 11 222
Palmerston North
4442
NEW ZEALAND
;
_publ_contact_author_email       p.g.plieger@massey.ac.nz
_publ_contact_author_name        P.Plieger
_publ_section_title
;
 Aryl-Linked Salicylaldoxime-Based Copper(II) Helicates and "Boxes":
 Synthesis, X-ray Analysis, and Anion Influence on Complex Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9327
_journal_page_last               9337
_journal_paper_doi               10.1021/ic400829d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'3(C68 H92 Br2 Cu2 N8 O8), 6(B F4), 2(C3 H6 O)'
_chemical_formula_sum            'C210 H288 B6 Br6 Cu6 F24 N24 O26'
_chemical_formula_weight         4946.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.607(7)
_cell_angle_beta                 96.215(7)
_cell_angle_gamma                106.635(7)
_cell_formula_units_Z            1
_cell_length_a                   14.5994(12)
_cell_length_b                   19.6925(17)
_cell_length_c                   27.748(2)
_cell_measurement_reflns_used    7875
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      61.7
_cell_measurement_theta_min      6.5
_cell_volume                     7432.9(11)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      161(2)
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_sigmaI/netI    0.2394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            73025
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         6.47
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           20.0
_diffrn_source_power             0.8
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2554
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Diffuse solvent corresponding to 14 acetone molecules / cell (448e)
was squeezed out
;
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1408
_refine_ls_number_reflns         20103
_refine_ls_number_restraints     1070
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.2414
_refine_ls_R_factor_gt           0.1108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1717P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.3336
_reflns_number_gt                6244
_reflns_number_total             20103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400829d_si_002_2.cif
_cod_data_source_block           CCDC926416
_cod_original_cell_volume        7433.0(11)
_cod_database_code               4335726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.86291(10) 0.54149(6) 0.08212(5) 0.1005(6) Uani 1 1 d . . .
Cu1 Cu 0.91923(13) 0.68480(8) 0.07739(6) 0.0845(6) Uani 1 1 d . . .
Br2 Br 0.37671(11) 0.55365(7) 0.57908(5) 0.1069(6) Uani 1 1 d . . .
Cu2 Cu 0.34109(13) 0.43160(9) 0.62066(7) 0.0938(6) Uani 1 1 d . . .
Br3 Br -0.03843(12) 1.04352(7) 1.11429(6) 0.1179(6) Uani 1 1 d . . .
Cu3 Cu -0.07648(15) 0.90914(9) 1.13660(7) 0.0958(7) Uani 1 1 d . . .
O11 O 0.8135(5) 0.6942(3) 0.1116(3) 0.080(2) Uani 1 1 d . . .
C11 C 0.8124(11) 0.7126(6) 0.1613(5) 0.076(3) Uani 1 1 d U . .
O12 O 0.9719(5) 0.3153(4) -0.0427(3) 0.085(2) Uani 1 1 d . . .
C12 C 0.9789(9) 0.3395(5) 0.0045(5) 0.063(3) Uani 1 1 d U . .
O13 O 0.2590(6) 0.4742(4) 0.6576(3) 0.096(3) Uani 1 1 d . . .
C13 C 0.2952(10) 0.5331(7) 0.6936(4) 0.078(3) Uani 1 1 d U . .
O14 O 0.5741(5) 0.6135(4) 0.4113(3) 0.085(2) Uani 1 1 d . . .
C14 C 0.5850(11) 0.6429(6) 0.4605(6) 0.082(3) Uani 1 1 d U . .
O15 O -0.0824(7) 0.8554(4) 1.0709(3) 0.096(3) Uani 1 1 d . . .
C15 C -0.0103(12) 0.8577(6) 1.0467(6) 0.090(4) Uani 1 1 d U . .
O16 O 0.0692(7) 1.0446(4) 0.7963(3) 0.103(3) Uani 1 1 d . . .
C16 C 0.1465(14) 1.0341(7) 0.7790(5) 0.096(4) Uani 1 1 d U . .
C21 C 0.8990(11) 0.7501(6) 0.1942(5) 0.079(3) Uani 1 1 d U . .
C22 C 1.0589(10) 0.3497(5) 0.0422(5) 0.073(3) Uani 1 1 d U . .
C23 C 0.3832(11) 0.5477(7) 0.7241(5) 0.091(4) Uani 1 1 d U . .
C24 C 0.6766(10) 0.6666(6) 0.4889(5) 0.077(3) Uani 1 1 d U . .
C25 C 0.0895(12) 0.8796(6) 1.0701(6) 0.094(4) Uani 1 1 d U . .
C26 C 0.2464(12) 1.0704(7) 0.7941(5) 0.095(4) Uani 1 1 d U . .
C31 C 0.8990(10) 0.7772(5) 0.2435(5) 0.078(3) Uani 1 1 d U . .
H31A H 0.9564 0.8051 0.2644 0.093 Uiso 1 1 calc R . .
C32 C 1.0603(9) 0.3699(5) 0.0925(4) 0.074(3) Uani 1 1 d U . .
H32A H 1.1155 0.3758 0.1149 0.089 Uiso 1 1 calc R . .
C33 C 0.4182(9) 0.6104(7) 0.7635(5) 0.098(4) Uani 1 1 d U . .
H33A H 0.4746 0.6171 0.7853 0.117 Uiso 1 1 calc R . .
C34 C 0.6844(9) 0.7034(6) 0.5391(5) 0.095(4) Uani 1 1 d U . .
H34A H 0.7455 0.7209 0.5586 0.114 Uiso 1 1 calc R . .
C35 C 0.1651(10) 0.8798(6) 1.0431(5) 0.093(4) Uani 1 1 d U . .
H35A H 0.2286 0.8930 1.0595 0.112 Uiso 1 1 calc R . .
C36 C 0.3141(12) 1.0551(7) 0.7690(6) 0.123(5) Uani 1 1 d U . .
H36A H 0.3789 1.0814 0.7805 0.148 Uiso 1 1 calc R . .
C41 C 0.8117(11) 0.7619(6) 0.2610(5) 0.083(3) Uani 1 1 d U . .
C42 C 0.9771(10) 0.3817(6) 0.1098(5) 0.085(3) Uani 1 1 d U . .
C43 C 0.3698(11) 0.6605(7) 0.7695(5) 0.102(4) Uani 1 1 d U . .
C44 C 0.6037(11) 0.7150(7) 0.5614(5) 0.095(4) Uani 1 1 d U . .
C45 C 0.1444(12) 0.8594(6) 0.9894(5) 0.094(4) Uani 1 1 d U . .
C46 C 0.2888(13) 0.9980(9) 0.7240(6) 0.124(5) Uani 1 1 d U . .
C51 C 0.7266(10) 0.7188(6) 0.2287(5) 0.081(3) Uani 1 1 d U . .
H51A H 0.6688 0.7062 0.2411 0.098 Uiso 1 1 calc R . .
C52 C 0.8994(9) 0.3733(5) 0.0753(5) 0.078(3) Uani 1 1 d U . .
H52A H 0.8446 0.3809 0.0865 0.093 Uiso 1 1 calc R . .
C53 C 0.2862(10) 0.6464(6) 0.7385(5) 0.088(4) Uani 1 1 d U . .
H53A H 0.2526 0.6801 0.7424 0.106 Uiso 1 1 calc R . .
C54 C 0.5171(10) 0.6875(6) 0.5290(5) 0.096(4) Uani 1 1 d U . .
H54A H 0.4626 0.6939 0.5412 0.115 Uiso 1 1 calc R . .
C55 C 0.0493(12) 0.8394(6) 0.9669(6) 0.102(4) Uani 1 1 d U . .
H55A H 0.0342 0.8250 0.9326 0.123 Uiso 1 1 calc R . .
C56 C 0.1946(13) 0.9618(8) 0.7102(6) 0.123(5) Uani 1 1 d U . .
H56A H 0.1779 0.9247 0.6822 0.148 Uiso 1 1 calc R . .
C61 C 0.7260(10) 0.6946(6) 0.1789(5) 0.076(3) Uani 1 1 d U . .
C62 C 0.8952(9) 0.3534(5) 0.0226(5) 0.078(3) Uani 1 1 d U . .
C63 C 0.2467(9) 0.5853(7) 0.7010(5) 0.083(3) Uani 1 1 d U . .
C64 C 0.5024(11) 0.6506(7) 0.4792(5) 0.088(4) Uani 1 1 d U . .
C65 C -0.0235(11) 0.8404(5) 0.9939(5) 0.079(3) Uani 1 1 d U . .
C66 C 0.1170(13) 0.9737(8) 0.7335(5) 0.104(4) Uani 1 1 d U . .
C211 C 0.9975(10) 0.7619(6) 0.1816(5) 0.081(3) Uani 1 1 d U . .
H21A H 1.0500 0.7889 0.2061 0.097 Uiso 1 1 calc R . .
N212 N 1.0154(10) 0.7370(4) 0.1385(4) 0.090(3) Uani 1 1 d . . .
O213 O 1.1129(7) 0.7486(4) 0.1349(3) 0.106(3) Uani 1 1 d . . .
H21B H 1.1179 0.7333 0.1062 0.159 Uiso 1 1 calc R . .
C221 C 1.1559(8) 0.3437(5) 0.0293(4) 0.060(3) Uani 1 1 d U . .
H22A H 1.2063 0.3525 0.0554 0.072 Uiso 1 1 calc R . .
N222 N 1.1720(10) 0.3277(4) -0.0135(3) 0.089(4) Uani 1 1 d . . .
O223 O 1.2637(6) 0.3202(4) -0.0175(3) 0.079(2) Uani 1 1 d . . .
H22B H 1.2680 0.3096 -0.0468 0.118 Uiso 1 1 calc R . .
C231 C 0.4471(8) 0.5002(7) 0.7188(5) 0.079(3) Uani 1 1 d U . .
H23A H 0.4949 0.5045 0.7452 0.095 Uiso 1 1 calc R . .
N232 N 0.4376(11) 0.4558(6) 0.6805(4) 0.128(5) Uani 1 1 d . . .
O233 O 0.5066(6) 0.4168(5) 0.6809(3) 0.121(3) Uani 1 1 d . . .
H233 H 0.4964 0.3882 0.6543 0.181 Uiso 1 1 calc R . .
C241 C 0.7698(9) 0.6588(6) 0.4750(5) 0.085(4) Uani 1 1 d U . .
H24A H 0.8265 0.6789 0.4981 0.102 Uiso 1 1 calc R . .
N242 N 0.7730(9) 0.6251(4) 0.4322(4) 0.089(3) Uani 1 1 d . . .
O243 O 0.8656(6) 0.6211(4) 0.4278(3) 0.103(3) Uani 1 1 d . . .
H24B H 0.8649 0.5986 0.4000 0.155 Uiso 1 1 calc R . .
C251 C 0.1165(11) 0.9042(6) 1.1221(6) 0.091(4) Uani 1 1 d U . .
H25A H 0.1812 0.9132 1.1353 0.110 Uiso 1 1 calc R . .
N252 N 0.0586(9) 0.9152(5) 1.1529(5) 0.106(4) Uani 1 1 d . . .
O253 O 0.1053(7) 0.9415(4) 1.2037(4) 0.116(3) Uani 1 1 d . . .
H253 H 0.0652 0.9474 1.2212 0.174 Uiso 1 1 calc R . .
C261 C 0.2772(11) 1.1241(6) 0.8402(6) 0.097(4) Uani 1 1 d U . .
H26A H 0.3415 1.1531 0.8489 0.117 Uiso 1 1 calc R . .
N262 N 0.2157(7) 1.1321(4) 0.8694(4) 0.086(3) Uani 1 1 d . . .
O263 O 0.2650(6) 1.1837(4) 0.9151(3) 0.095(3) Uani 1 1 d . . .
H26B H 0.2263 1.1854 0.9342 0.143 Uiso 1 1 calc R . .
C411 C 0.8032(11) 0.7878(7) 0.3149(5) 0.104(4) Uani 1 1 d U . .
C412 C 0.7561(13) 0.7282(9) 0.3384(6) 0.186(7) Uani 1 1 d U . .
H41A H 0.7934 0.6952 0.3382 0.279 Uiso 1 1 calc R . .
H41B H 0.6921 0.7030 0.3202 0.279 Uiso 1 1 calc R . .
H41C H 0.7519 0.7475 0.3719 0.279 Uiso 1 1 calc R . .
C413 C 0.7458(15) 0.8401(11) 0.3201(7) 0.205(7) Uani 1 1 d U . .
H41D H 0.6822 0.8175 0.3009 0.307 Uiso 1 1 calc R . .
H41E H 0.7779 0.8825 0.3085 0.307 Uiso 1 1 calc R . .
H41F H 0.7404 0.8536 0.3543 0.307 Uiso 1 1 calc R . .
C421 C 0.9786(9) 0.4039(6) 0.1655(5) 0.084(3) Uani 1 1 d U . .
C422 C 1.0020(10) 0.3444(7) 0.1934(5) 0.124(4) Uani 1 1 d U . .
H42A H 1.0628 0.3386 0.1866 0.186 Uiso 1 1 calc R . .
H42B H 0.9515 0.2990 0.1818 0.186 Uiso 1 1 calc R . .
H42C H 1.0058 0.3599 0.2284 0.186 Uiso 1 1 calc R . .
C423 C 1.0495(8) 0.4790(6) 0.1845(4) 0.102(4) Uani 1 1 d U . .
H42D H 1.0329 0.5117 0.1657 0.154 Uiso 1 1 calc R . .
H42E H 1.1139 0.4779 0.1810 0.154 Uiso 1 1 calc R . .
H42F H 1.0469 0.4950 0.2188 0.154 Uiso 1 1 calc R . .
C431 C 0.4113(11) 0.7314(8) 0.8082(6) 0.115(4) Uani 1 1 d U . .
C432 C 0.5089(11) 0.7749(8) 0.7945(6) 0.147(5) Uani 1 1 d U . .
H43A H 0.5378 0.8190 0.8189 0.221 Uiso 1 1 calc R . .
H43B H 0.4968 0.7862 0.7625 0.221 Uiso 1 1 calc R . .
H43C H 0.5522 0.7462 0.7936 0.221 Uiso 1 1 calc R . .
C433 C 0.3473(10) 0.7804(7) 0.8106(5) 0.135(5) Uani 1 1 d U . .
H43D H 0.3796 0.8244 0.8345 0.203 Uiso 1 1 calc R . .
H43E H 0.2871 0.7561 0.8201 0.203 Uiso 1 1 calc R . .
H43F H 0.3347 0.7916 0.7786 0.203 Uiso 1 1 calc R . .
C441 C 0.6165(9) 0.7519(7) 0.6151(5) 0.094(4) Uani 1 1 d U . .
C442 C 0.6422(9) 0.7056(7) 0.6481(5) 0.113(4) Uani 1 1 d U . .
H44A H 0.7023 0.6979 0.6421 0.170 Uiso 1 1 calc R . .
H44B H 0.5919 0.6599 0.6416 0.170 Uiso 1 1 calc R . .
H44C H 0.6489 0.7293 0.6821 0.170 Uiso 1 1 calc R . .
C443 C 0.6969(10) 0.8249(7) 0.6250(5) 0.128(5) Uani 1 1 d U . .
H44D H 0.7572 0.8168 0.6197 0.192 Uiso 1 1 calc R . .
H44E H 0.7030 0.8496 0.6587 0.192 Uiso 1 1 calc R . .
H44F H 0.6810 0.8540 0.6029 0.192 Uiso 1 1 calc R . .
C444 C 0.5235(9) 0.7695(7) 0.6257(5) 0.118(4) Uani 1 1 d U . .
H44G H 0.4701 0.7254 0.6187 0.177 Uiso 1 1 calc R . .
H44H H 0.5105 0.8013 0.6050 0.177 Uiso 1 1 calc R . .
H44I H 0.5319 0.7927 0.6598 0.177 Uiso 1 1 calc R . .
C451 C 0.2358(11) 0.8621(7) 0.9626(6) 0.115(4) Uani 1 1 d U . .
C452 C 0.3022(10) 0.8251(7) 0.9815(5) 0.128(5) Uani 1 1 d U . .
H45A H 0.3572 0.8332 0.9647 0.193 Uiso 1 1 calc R . .
H45B H 0.2690 0.7741 0.9759 0.193 Uiso 1 1 calc R . .
H45C H 0.3237 0.8440 1.0164 0.193 Uiso 1 1 calc R . .
C453 C 0.2951(10) 0.9455(7) 0.9692(5) 0.139(5) Uani 1 1 d U . .
H45D H 0.3525 0.9499 0.9544 0.209 Uiso 1 1 calc R . .
H45E H 0.3130 0.9673 1.0039 0.209 Uiso 1 1 calc R . .
H45F H 0.2555 0.9695 0.9533 0.209 Uiso 1 1 calc R . .
C454 C 0.2003(10) 0.8325(7) 0.9077(5) 0.134(5) Uani 1 1 d U . .
H45G H 0.2548 0.8347 0.8908 0.200 Uiso 1 1 calc R . .
H45H H 0.1637 0.8609 0.8949 0.200 Uiso 1 1 calc R . .
H45I H 0.1599 0.7831 0.9025 0.200 Uiso 1 1 calc R . .
C461 C 0.3708(14) 0.9853(9) 0.6947(6) 0.156(5) Uani 1 1 d DU . .
C462 C 0.3699(14) 0.9075(10) 0.6917(8) 0.206(7) Uani 1 1 d DU . .
H46A H 0.3896 0.9007 0.7242 0.309 Uiso 1 1 calc R . .
H46B H 0.4138 0.8971 0.6703 0.309 Uiso 1 1 calc R . .
H46C H 0.3056 0.8755 0.6786 0.309 Uiso 1 1 calc R . .
C463 C 0.4708(13) 1.0396(10) 0.7120(7) 0.198(7) Uani 1 1 d DU . .
H46D H 0.4949 1.0363 0.7449 0.297 Uiso 1 1 calc R . .
H46E H 0.4672 1.0876 0.7123 0.297 Uiso 1 1 calc R . .
H46F H 0.5136 1.0293 0.6900 0.297 Uiso 1 1 calc R . .
C464 C 0.3439(14) 0.9948(11) 0.6385(7) 0.207(7) Uani 1 1 d DU . .
H46G H 0.3963 0.9923 0.6209 0.310 Uiso 1 1 calc R . .
H46H H 0.3336 1.0410 0.6393 0.310 Uiso 1 1 calc R . .
H46I H 0.2860 0.9569 0.6222 0.310 Uiso 1 1 calc R . .
C611 C 0.6393(8) 0.6520(5) 0.1411(4) 0.081(3) Uani 1 1 d U . .
H61A H 0.6319 0.6796 0.1158 0.097 Uiso 1 1 calc R . .
H61B H 0.5819 0.6440 0.1567 0.097 Uiso 1 1 calc R . .
N612 N 0.6477(7) 0.5795(4) 0.1168(4) 0.074(3) Uani 1 1 d . . .
H61K H 0.7035 0.5876 0.1038 0.089 Uiso 1 1 calc R . .
C613 C 0.6501(8) 0.5312(6) 0.1521(4) 0.094(4) Uani 1 1 d U . .
H61C H 0.7064 0.5532 0.1773 0.141 Uiso 1 1 calc R . .
H61D H 0.6526 0.4855 0.1348 0.141 Uiso 1 1 calc R . .
H61E H 0.5929 0.5238 0.1672 0.141 Uiso 1 1 calc R . .
C614 C 0.5619(9) 0.5443(6) 0.0742(4) 0.092(4) Uani 1 1 d U . .
H61F H 0.5018 0.5345 0.0875 0.110 Uiso 1 1 calc R . .
H61G H 0.5608 0.5776 0.0522 0.110 Uiso 1 1 calc R . .
C615 C 0.5694(8) 0.4743(6) 0.0452(4) 0.066(3) Uani 1 1 d U . .
C616 C 0.5065(8) 0.4087(6) 0.0477(4) 0.081(3) Uani 1 1 d U . .
H61H H 0.4629 0.4067 0.0699 0.097 Uiso 1 1 calc R . .
C617 C 0.5076(9) 0.3454(6) 0.0175(5) 0.089(4) Uani 1 1 d U . .
H61I H 0.4632 0.3016 0.0190 0.106 Uiso 1 1 calc R . .
C618 C 0.5724(9) 0.3463(6) -0.0142(5) 0.088(4) Uani 1 1 d U . .
H61J H 0.5726 0.3034 -0.0341 0.105 Uiso 1 1 calc R . .
C621 C 0.8075(8) 0.3478(5) -0.0107(4) 0.075(3) Uani 1 1 d U . .
H62A H 0.7517 0.3335 0.0057 0.090 Uiso 1 1 calc R . .
H62B H 0.7988 0.3106 -0.0401 0.090 Uiso 1 1 calc R . .
N622 N 0.8134(8) 0.4208(5) -0.0261(4) 0.088(3) Uani 1 1 d . . .
H62I H 0.8276 0.4552 0.0023 0.105 Uiso 1 1 calc R . .
C623 C 0.8898(10) 0.4464(6) -0.0579(5) 0.107(4) Uani 1 1 d U . .
H62C H 0.9524 0.4498 -0.0410 0.160 Uiso 1 1 calc R . .
H62D H 0.8900 0.4932 -0.0637 0.160 Uiso 1 1 calc R . .
H62E H 0.8751 0.4125 -0.0890 0.160 Uiso 1 1 calc R . .
C624 C 0.7103(9) 0.4161(6) -0.0529(5) 0.096(4) Uani 1 1 d U . .
H62F H 0.7154 0.4582 -0.0675 0.115 Uiso 1 1 calc R . .
H62G H 0.6866 0.3733 -0.0794 0.115 Uiso 1 1 calc R . .
C625 C 0.6388(9) 0.4125(6) -0.0167(4) 0.082(3) Uani 1 1 d U . .
C626 C 0.6318(8) 0.4764(6) 0.0115(4) 0.083(3) Uani 1 1 d U . .
H62H H 0.6701 0.5210 0.0072 0.099 Uiso 1 1 calc R . .
C631 C 0.1538(9) 0.5713(6) 0.6649(5) 0.096(4) Uani 1 1 d U . .
H63A H 0.1145 0.5211 0.6606 0.115 Uiso 1 1 calc R . .
H63B H 0.1170 0.6017 0.6785 0.115 Uiso 1 1 calc R . .
N632 N 0.1758(7) 0.5871(5) 0.6152(4) 0.079(3) Uani 1 1 d . . .
H63J H 0.2179 0.5633 0.6056 0.095 Uiso 1 1 calc R . .
C633 C 0.2240(9) 0.6658(7) 0.6187(5) 0.103(4) Uani 1 1 d U . .
H63C H 0.2823 0.6819 0.6427 0.154 Uiso 1 1 calc R . .
H63D H 0.1811 0.6924 0.6286 0.154 Uiso 1 1 calc R . .
H63E H 0.2397 0.6738 0.5869 0.154 Uiso 1 1 calc R . .
C634 C 0.0847(10) 0.5573(6) 0.5771(5) 0.093(4) Uani 1 1 d U . .
H63F H 0.0579 0.5057 0.5755 0.111 Uiso 1 1 calc R . .
H63G H 0.0373 0.5800 0.5875 0.111 Uiso 1 1 calc R . .
C635 C 0.1008(9) 0.5690(6) 0.5272(5) 0.086(3) Uani 1 1 d U . .
C636 C 0.0723(9) 0.6198(7) 0.5049(5) 0.094(4) Uani 1 1 d U . .
H63H H 0.0395 0.6474 0.5221 0.113 Uiso 1 1 calc R . .
C637 C 0.0911(10) 0.6314(7) 0.4572(5) 0.107(4) Uani 1 1 d U . .
H63I H 0.0647 0.6616 0.4419 0.128 Uiso 1 1 calc R . .
C638 C 0.1523(8) 0.5952(6) 0.4332(4) 0.088(3) Uani 1 1 d U . .
H63K H 0.1685 0.6037 0.4027 0.105 Uiso 1 1 calc R . .
C641 C 0.4011(9) 0.6151(6) 0.4486(5) 0.093(4) Uani 1 1 d U . .
H64A H 0.3607 0.6451 0.4575 0.112 Uiso 1 1 calc R . .
H64B H 0.4055 0.6128 0.4138 0.112 Uiso 1 1 calc R . .
N642 N 0.3538(9) 0.5401(5) 0.4563(4) 0.101(4) Uani 1 1 d . . .
H64I H 0.3549 0.5429 0.4894 0.121 Uiso 1 1 calc R . .
C643 C 0.4064(9) 0.4882(6) 0.4388(5) 0.108(4) Uani 1 1 d U . .
H64C H 0.4731 0.5072 0.4543 0.162 Uiso 1 1 calc R . .
H64D H 0.4025 0.4816 0.4035 0.162 Uiso 1 1 calc R . .
H64E H 0.3773 0.4425 0.4473 0.162 Uiso 1 1 calc R . .
C644 C 0.2475(9) 0.5081(6) 0.4308(4) 0.087(4) Uani 1 1 d U . .
H64F H 0.2425 0.5130 0.3965 0.104 Uiso 1 1 calc R . .
H64G H 0.2243 0.4570 0.4313 0.104 Uiso 1 1 calc R . .
C645 C 0.1876(9) 0.5463(6) 0.4565(5) 0.084(3) Uani 1 1 d U . .
C646 C 0.1613(8) 0.5322(6) 0.5006(5) 0.080(3) Uani 1 1 d U . .
H64H H 0.1823 0.4982 0.5144 0.096 Uiso 1 1 calc R . .
C651 C -0.1258(10) 0.8214(6) 0.9649(5) 0.101(4) Uani 1 1 d U . .
H65A H -0.1726 0.8079 0.9866 0.122 Uiso 1 1 calc R . .
H65B H -0.1367 0.7801 0.9380 0.122 Uiso 1 1 calc R . .
N652 N -0.1415(8) 0.8848(4) 0.9435(4) 0.098(3) Uani 1 1 d . . .
H65I H -0.0929 0.9019 0.9265 0.117 Uiso 1 1 calc R . .
C653 C -0.1417(8) 0.9453(5) 0.9871(4) 0.094(4) Uani 1 1 d U . .
H65C H -0.1473 0.9868 0.9746 0.141 Uiso 1 1 calc R . .
H65D H -0.0824 0.9587 1.0102 0.141 Uiso 1 1 calc R . .
H65E H -0.1956 0.9279 1.0036 0.141 Uiso 1 1 calc R . .
C654 C -0.2374(10) 0.8620(7) 0.9101(5) 0.103(4) Uani 1 1 d U . .
H65F H -0.2558 0.9043 0.9052 0.124 Uiso 1 1 calc R . .
H65G H -0.2870 0.8319 0.9248 0.124 Uiso 1 1 calc R . .
C655 C -0.2284(10) 0.8197(7) 0.8607(6) 0.105(4) Uani 1 1 d U . .
C656 C -0.2591(9) 0.7428(7) 0.8497(5) 0.102(4) Uani 1 1 d U . .
H65H H -0.2868 0.7180 0.8729 0.122 Uiso 1 1 calc R . .
C657 C -0.2490(10) 0.7036(8) 0.8053(5) 0.108(4) Uani 1 1 d U . .
H65J H -0.2730 0.6533 0.7986 0.129 Uiso 1 1 calc R . .
C658 C -0.2039(9) 0.7382(7) 0.7709(5) 0.101(4) Uani 1 1 d U . .
H65K H -0.1910 0.7115 0.7430 0.121 Uiso 1 1 calc R . .
C661 C 0.0166(11) 0.9279(7) 0.7171(5) 0.113(4) Uani 1 1 d U . .
H66A H 0.0123 0.8931 0.6871 0.135 Uiso 1 1 calc R . .
H66B H -0.0235 0.9577 0.7096 0.135 Uiso 1 1 calc R . .
N662 N -0.0210(10) 0.8879(5) 0.7569(4) 0.104(4) Uani 1 1 d . . .
H66I H -0.0099 0.9212 0.7856 0.125 Uiso 1 1 calc R . .
C663 C 0.0281(10) 0.8330(7) 0.7664(4) 0.112(4) Uani 1 1 d U . .
H66C H 0.0967 0.8564 0.7755 0.167 Uiso 1 1 calc R . .
H66D H 0.0154 0.7963 0.7369 0.167 Uiso 1 1 calc R . .
H66E H 0.0035 0.8113 0.7927 0.167 Uiso 1 1 calc R . .
C664 C -0.1307(12) 0.8529(8) 0.7419(5) 0.115(5) Uani 1 1 d U . .
H66F H -0.1598 0.8901 0.7367 0.138 Uiso 1 1 calc R . .
H66H H -0.1437 0.8185 0.7107 0.138 Uiso 1 1 calc R . .
C665 C -0.1770(9) 0.8153(7) 0.7786(5) 0.097(4) Uani 1 1 d U . .
C666 C -0.1918(10) 0.8513(7) 0.8240(5) 0.103(4) Uani 1 1 d U . .
H66G H -0.1749 0.9015 0.8293 0.124 Uiso 1 1 calc R . .
C424 C 0.8772(9) 0.4070(7) 0.1764(5) 0.111(4) Uani 1 1 d U . .
H42G H 0.8578 0.4401 0.1589 0.166 Uiso 1 1 calc R . .
H42H H 0.8806 0.4231 0.2113 0.166 Uiso 1 1 calc R . .
H42I H 0.8306 0.3596 0.1655 0.166 Uiso 1 1 calc R . .
C434 C 0.4303(11) 0.7149(8) 0.8579(6) 0.150(5) Uani 1 1 d U . .
H43G H 0.4611 0.7592 0.8818 0.225 Uiso 1 1 calc R . .
H43H H 0.4719 0.6849 0.8570 0.225 Uiso 1 1 calc R . .
H43I H 0.3701 0.6898 0.8670 0.225 Uiso 1 1 calc R . .
C414 C 0.8967(14) 0.8416(11) 0.3475(7) 0.229(7) Uani 1 1 d U . .
H41G H 0.9446 0.8174 0.3516 0.344 Uiso 1 1 calc R . .
H41H H 0.8826 0.8592 0.3794 0.344 Uiso 1 1 calc R . .
H41I H 0.9209 0.8815 0.3318 0.344 Uiso 1 1 calc R . .
B1 B 0.3635(11) 0.4767(6) 0.1553(5) 0.077(4) Uani 1 1 d DU . .
F1 F 0.3129(7) 0.4559(5) 0.1099(4) 0.202(4) Uani 1 1 d DU . .
F2 F 0.3054(7) 0.4760(5) 0.1893(4) 0.192(4) Uani 1 1 d DU . .
F3 F 0.4233(6) 0.5464(4) 0.1590(3) 0.148(3) Uani 1 1 d DU . .
F4 F 0.4159(6) 0.4322(4) 0.1624(3) 0.142(3) Uani 1 1 d DU . .
B2 B 0.5644(14) 0.2047(11) 0.8686(7) 0.197(8) Uani 1 1 d DU . .
F5 F 0.6589(7) 0.2401(5) 0.8882(4) 0.201(4) Uani 1 1 d DU . .
F6 F 0.5581(9) 0.1621(5) 0.8253(4) 0.233(5) Uani 1 1 d DU . .
F7 F 0.5253(10) 0.2581(7) 0.8614(5) 0.283(6) Uani 1 1 d DU . .
F8 F 0.5186(9) 0.1718(7) 0.9003(5) 0.271(6) Uani 1 1 d DU . .
B3 B 0.9427(19) 0.7114(14) 0.6283(10) 0.096(12) Uani 0.262(17) 1 d PDU A 1
F9 F 0.913(3) 0.6578(16) 0.5876(9) 0.101(12) Uani 0.262(17) 1 d PDU A 1
F10 F 0.8842(18) 0.6936(16) 0.6613(9) 0.118(12) Uani 0.262(17) 1 d PDU A 1
F11 F 1.0348(16) 0.7194(18) 0.6481(10) 0.105(11) Uani 0.262(17) 1 d PDU A 1
F12 F 0.936(2) 0.7746(13) 0.6179(11) 0.115(12) Uani 0.262(17) 1 d PDU A 1
B3B B 0.9661(15) 0.7168(11) 0.6254(8) 0.176(9) Uani 0.738(17) 1 d PDU A 2
F9B F 0.9214(14) 0.6761(9) 0.5800(6) 0.181(7) Uani 0.738(17) 1 d PDU A 2
F10B F 0.9068(10) 0.7504(8) 0.6465(5) 0.172(7) Uani 0.738(17) 1 d PDU A 2
F11B F 0.9889(14) 0.6736(9) 0.6547(6) 0.216(8) Uani 0.738(17) 1 d PDU A 2
F12B F 1.0472(11) 0.7682(9) 0.6206(7) 0.239(8) Uani 0.738(17) 1 d PDU A 2
O101 O 0.9697(8) 0.6160(6) 0.3424(5) 0.155(4) Uani 1 1 d . . .
C101 C 0.9708(13) 0.6187(8) 0.2989(7) 0.115(5) Uani 1 1 d U . .
C102 C 0.8889(10) 0.5921(6) 0.2593(5) 0.110(4) Uani 1 1 d U . .
H10A H 0.8329 0.5659 0.2714 0.164 Uiso 1 1 calc R . .
H10B H 0.9027 0.5605 0.2328 0.164 Uiso 1 1 calc R . .
H10C H 0.8764 0.6322 0.2474 0.164 Uiso 1 1 calc R . .
C100 C 1.0687(11) 0.6610(9) 0.2854(6) 0.164(6) Uani 1 1 d U . .
H10D H 1.1188 0.6739 0.3138 0.246 Uiso 1 1 calc R . .
H10E H 1.0631 0.7041 0.2753 0.246 Uiso 1 1 calc R . .
H10F H 1.0848 0.6310 0.2588 0.246 Uiso 1 1 calc R . .
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
Br Br -0.6763 1.2805 '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
O11 Cu1 O12 174.7(3) . 2_765
O11 Cu1 N212 91.0(5) . .
O12 Cu1 N212 87.8(5) 2_765 .
O11 Cu1 N222 86.8(4) . 2_765
O12 Cu1 N222 92.5(5) 2_765 2_765
N212 Cu1 N222 157.7(3) . 2_765
O11 Cu1 Br1 87.67(19) . .
O12 Cu1 Br1 97.6(2) 2_765 .
N212 Cu1 Br1 106.5(2) . .
N222 Cu1 Br1 95.6(2) 2_765 .
O14 Cu2 O13 175.3(4) 2_666 .
O14 Cu2 N232 86.0(4) 2_666 .
O13 Cu2 N232 90.2(5) . .
O14 Cu2 N242 92.1(4) 2_666 2_666
O13 Cu2 N242 90.5(4) . 2_666
N232 Cu2 N242 160.1(4) . 2_666
O14 Cu2 Br2 98.6(2) 2_666 .
O13 Cu2 Br2 85.2(2) . .
N232 Cu2 Br2 106.8(3) . .
N242 Cu2 Br2 93.1(2) 2_666 .
O16 Cu3 O15 175.1(3) 2_577 .
O16 Cu3 N262 90.3(5) 2_577 2_577
O15 Cu3 N262 89.7(5) . 2_577
O16 Cu3 N252 87.9(5) 2_577 .
O15 Cu3 N252 90.2(5) . .
N262 Cu3 N252 156.8(4) 2_577 .
O16 Cu3 Br3 87.1(2) 2_577 .
O15 Cu3 Br3 97.5(3) . .
N262 Cu3 Br3 108.1(3) 2_577 .
N252 Cu3 Br3 95.0(3) . .
C11 O11 Cu1 129.7(8) . .
O11 C11 C61 119.8(13) . .
O11 C11 C21 120.1(14) . .
C61 C11 C21 120.1(14) . .
C12 O12 Cu1 125.1(8) . 2_765
O12 C12 C22 127.0(12) . .
O12 C12 C62 118.2(12) . .
C22 C12 C62 114.6(12) . .
C13 O13 Cu2 122.1(8) . .
O13 C13 C23 122.4(11) . .
O13 C13 C63 120.7(12) . .
C23 C13 C63 116.8(12) . .
C14 O14 Cu2 126.8(8) . 2_666
O14 C14 C24 119.2(14) . .
O14 C14 C64 117.5(13) . .
C24 C14 C64 123.2(15) . .
C15 O15 Cu3 126.7(10) . .
O15 C15 C65 122.5(15) . .
O15 C15 C25 123.8(15) . .
C65 C15 C25 113.7(15) . .
C16 O16 Cu3 121.8(9) . 2_577
O16 C16 C26 131.9(15) . .
O16 C16 C66 110.9(15) . .
C26 C16 C66 117.1(16) . .
C31 C21 C11 121.4(14) . .
C31 C21 C211 113.3(13) . .
C11 C21 C211 125.2(13) . .
C32 C22 C12 125.1(12) . .
C32 C22 C221 113.4(11) . .
C12 C22 C221 121.4(11) . .
C13 C23 C33 120.8(12) . .
C13 C23 C231 123.5(12) . .
C33 C23 C231 115.8(13) . .
C14 C24 C34 116.3(13) . .
C14 C24 C241 129.2(13) . .
C34 C24 C241 114.5(12) . .
C35 C25 C251 116.3(15) . .
C35 C25 C15 122.4(15) . .
C251 C25 C15 121.3(15) . .
C36 C26 C16 122.9(16) . .
C36 C26 C261 118.9(16) . .
C16 C26 C261 118.1(14) . .
C41 C31 C21 118.4(13) . .
C41 C31 H31A 120.8 . .
C21 C31 H31A 120.8 . .
C22 C32 C42 119.8(12) . .
C22 C32 H32A 120.1 . .
C42 C32 H32A 120.1 . .
C43 C33 C23 120.9(13) . .
C43 C33 H33A 119.5 . .
C23 C33 H33A 119.5 . .
C24 C34 C44 124.4(13) . .
C24 C34 H34A 117.8 . .
C44 C34 H34A 117.8 . .
C25 C35 C45 119.9(14) . .
C25 C35 H35A 120.0 . .
C45 C35 H35A 120.0 . .
C26 C36 C46 122.0(16) . .
C26 C36 H36A 119.0 . .
C46 C36 H36A 119.0 . .
C31 C41 C51 119.4(13) . .
C31 C41 C411 123.0(13) . .
C51 C41 C411 117.5(13) . .
C52 C42 C32 117.2(13) . .
C52 C42 C421 123.1(13) . .
C32 C42 C421 119.7(12) . .
C53 C43 C33 117.2(13) . .
C53 C43 C431 121.2(13) . .
C33 C43 C431 121.6(14) . .
C54 C44 C34 112.8(14) . .
C54 C44 C441 125.6(13) . .
C34 C44 C441 121.6(13) . .
C55 C45 C35 117.9(15) . .
C55 C45 C451 126.5(15) . .
C35 C45 C451 115.6(14) . .
C56 C46 C36 115.6(16) . .
C56 C46 C461 124.8(16) . .
C36 C46 C461 119.6(16) . .
C61 C51 C41 122.0(14) . .
C61 C51 H51A 119.0 . .
C41 C51 H51A 119.0 . .
C42 C52 C62 125.0(13) . .
C42 C52 H52A 117.5 . .
C62 C52 H52A 117.5 . .
C43 C53 C63 124.4(13) . .
C43 C53 H53A 117.8 . .
C63 C53 H53A 117.8 . .
C44 C54 C64 126.8(14) . .
C44 C54 H54A 116.6 . .
C64 C54 H54A 116.6 . .
C65 C55 C45 121.4(15) . .
C65 C55 H55A 119.3 . .
C45 C55 H55A 119.3 . .
C46 C56 C66 127.4(17) . .
C46 C56 H56A 116.3 . .
C66 C56 H56A 116.3 . .
C11 C61 C51 118.2(14) . .
C11 C61 C611 115.5(12) . .
C51 C61 C611 126.4(13) . .
C52 C62 C12 118.3(12) . .
C52 C62 C621 119.4(11) . .
C12 C62 C621 122.3(12) . .
C53 C63 C13 119.7(13) . .
C53 C63 C631 123.9(12) . .
C13 C63 C631 116.4(12) . .
C14 C64 C54 116.4(14) . .
C14 C64 C641 121.5(13) . .
C54 C64 C641 121.9(13) . .
C55 C65 C15 124.6(15) . .
C55 C65 C651 116.9(13) . .
C15 C65 C651 118.4(13) . .
C56 C66 C661 122.9(15) . .
C56 C66 C16 115.0(16) . .
C661 C66 C16 121.9(15) . .
N212 C211 C21 124.1(13) . .
N212 C211 H21A 117.9 . .
C21 C211 H21A 117.9 . .
C211 N212 O213 115.8(11) . .
C211 N212 Cu1 127.3(11) . .
O213 N212 Cu1 117.0(7) . .
N212 O213 H21B 109.5 . .
N222 C221 C22 124.5(12) . .
N222 C221 H22A 117.7 . .
C22 C221 H22A 117.7 . .
C221 N222 O223 116.0(10) . .
C221 N222 Cu1 126.4(11) . 2_765
O223 N222 Cu1 117.6(7) . 2_765
N222 O223 H22B 109.5 . .
N232 C231 C23 121.4(13) . .
N232 C231 H23A 119.3 . .
C23 C231 H23A 119.3 . .
C231 N232 O233 114.4(13) . .
C231 N232 Cu2 128.6(12) . .
O233 N232 Cu2 117.0(7) . .
N232 O233 H233 109.5 . .
N242 C241 C24 121.3(13) . .
N242 C241 H24A 119.4 . .
C24 C241 H24A 119.4 . .
C241 N242 O243 112.0(10) . .
C241 N242 Cu2 126.3(11) . 2_666
O243 N242 Cu2 121.0(7) . 2_666
N242 O243 H24B 109.5 . .
N252 C251 C25 125.6(15) . .
N252 C251 H25A 117.2 . .
C25 C251 H25A 117.2 . .
C251 N252 O253 114.2(13) . .
C251 N252 Cu3 127.1(11) . .
O253 N252 Cu3 118.4(9) . .
N252 O253 H253 109.5 . .
N262 C261 C26 120.6(14) . .
N262 C261 H26A 119.7 . .
C26 C261 H26A 119.7 . .
C261 N262 O263 110.4(10) . .
C261 N262 Cu3 133.2(10) . 2_577
O263 N262 Cu3 116.3(8) . 2_577
N262 O263 H26B 109.5 . .
C412 C411 C413 106.6(15) . .
C412 C411 C41 113.0(11) . .
C413 C411 C41 112.3(12) . .
C412 C411 C414 113.1(14) . .
C413 C411 C414 94.8(13) . .
C41 C411 C414 115.4(13) . .
C411 C412 H41A 109.5 . .
C411 C412 H41B 109.5 . .
H41A C412 H41B 109.5 . .
C411 C412 H41C 109.5 . .
H41A C412 H41C 109.5 . .
H41B C412 H41C 109.5 . .
C411 C413 H41D 109.5 . .
C411 C413 H41E 109.5 . .
H41D C413 H41E 109.5 . .
C411 C413 H41F 109.5 . .
H41D C413 H41F 109.5 . .
H41E C413 H41F 109.5 . .
C423 C421 C42 108.9(11) . .
C423 C421 C424 107.4(9) . .
C42 C421 C424 111.0(11) . .
C423 C421 C422 113.5(11) . .
C42 C421 C422 110.1(9) . .
C424 C421 C422 105.9(10) . .
C421 C422 H42A 109.5 . .
C421 C422 H42B 109.5 . .
H42A C422 H42B 109.5 . .
C421 C422 H42C 109.5 . .
H42A C422 H42C 109.5 . .
H42B C422 H42C 109.5 . .
C421 C423 H42D 109.5 . .
C421 C423 H42E 109.5 . .
H42D C423 H42E 109.5 . .
C421 C423 H42F 109.5 . .
H42D C423 H42F 109.5 . .
H42E C423 H42F 109.5 . .
C434 C431 C433 108.8(12) . .
C434 C431 C43 109.3(13) . .
C433 C431 C43 114.7(13) . .
C434 C431 C432 109.2(13) . .
C433 C431 C432 107.0(13) . .
C43 C431 C432 107.7(11) . .
C431 C432 H43A 109.5 . .
C431 C432 H43B 109.5 . .
H43A C432 H43B 109.5 . .
C431 C432 H43C 109.5 . .
H43A C432 H43C 109.5 . .
H43B C432 H43C 109.5 . .
C431 C433 H43D 109.5 . .
C431 C433 H43E 109.5 . .
H43D C433 H43E 109.5 . .
C431 C433 H43F 109.5 . .
H43D C433 H43F 109.5 . .
H43E C433 H43F 109.5 . .
C442 C441 C44 110.3(11) . .
C442 C441 C443 109.8(12) . .
C44 C441 C443 109.3(11) . .
C442 C441 C444 111.4(11) . .
C44 C441 C444 109.8(11) . .
C443 C441 C444 106.2(11) . .
C441 C442 H44A 109.5 . .
C441 C442 H44B 109.5 . .
H44A C442 H44B 109.5 . .
C441 C442 H44C 109.5 . .
H44A C442 H44C 109.5 . .
H44B C442 H44C 109.5 . .
C441 C443 H44D 109.5 . .
C441 C443 H44E 109.5 . .
H44D C443 H44E 109.5 . .
C441 C443 H44F 109.5 . .
H44D C443 H44F 109.5 . .
H44E C443 H44F 109.5 . .
C441 C444 H44G 109.5 . .
C441 C444 H44H 109.5 . .
H44G C444 H44H 109.5 . .
C441 C444 H44I 109.5 . .
H44G C444 H44I 109.5 . .
H44H C444 H44I 109.5 . .
C452 C451 C454 110.2(12) . .
C452 C451 C45 116.2(13) . .
C454 C451 C45 108.5(13) . .
C452 C451 C453 108.1(13) . .
C454 C451 C453 107.2(12) . .
C45 C451 C453 106.3(10) . .
C451 C452 H45A 109.5 . .
C451 C452 H45B 109.5 . .
H45A C452 H45B 109.5 . .
C451 C452 H45C 109.5 . .
H45A C452 H45C 109.5 . .
H45B C452 H45C 109.5 . .
C451 C453 H45D 109.5 . .
C451 C453 H45E 109.5 . .
H45D C453 H45E 109.5 . .
C451 C453 H45F 109.5 . .
H45D C453 H45F 109.5 . .
H45E C453 H45F 109.5 . .
C451 C454 H45G 109.5 . .
C451 C454 H45H 109.5 . .
H45G C454 H45H 109.5 . .
C451 C454 H45I 109.5 . .
H45G C454 H45I 109.5 . .
H45H C454 H45I 109.5 . .
C463 C461 C462 113.2(16) . .
C463 C461 C46 116.4(15) . .
C462 C461 C46 108.4(15) . .
C463 C461 C464 103.0(16) . .
C462 C461 C464 107.2(15) . .
C46 C461 C464 108.0(14) . .
C461 C462 H46A 109.5 . .
C461 C462 H46B 109.5 . .
H46A C462 H46B 109.5 . .
C461 C462 H46C 109.5 . .
H46A C462 H46C 109.5 . .
H46B C462 H46C 109.5 . .
C461 C463 H46D 109.5 . .
C461 C463 H46E 109.5 . .
H46D C463 H46E 109.5 . .
C461 C463 H46F 109.5 . .
H46D C463 H46F 109.5 . .
H46E C463 H46F 109.5 . .
C461 C464 H46G 109.5 . .
C461 C464 H46H 109.5 . .
H46G C464 H46H 109.5 . .
C461 C464 H46I 109.5 . .
H46G C464 H46I 109.5 . .
H46H C464 H46I 109.5 . .
C61 C611 N612 111.8(9) . .
C61 C611 H61A 109.3 . .
N612 C611 H61A 109.3 . .
C61 C611 H61B 109.3 . .
N612 C611 H61B 109.3 . .
H61A C611 H61B 107.9 . .
C613 N612 C611 112.7(9) . .
C613 N612 C614 111.1(8) . .
C611 N612 C614 107.7(8) . .
C613 N612 H61K 108.4 . .
C611 N612 H61K 108.4 . .
C614 N612 H61K 108.4 . .
N612 C613 H61C 109.5 . .
N612 C613 H61D 109.5 . .
H61C C613 H61D 109.5 . .
N612 C613 H61E 109.5 . .
H61C C613 H61E 109.5 . .
H61D C613 H61E 109.5 . .
C615 C614 N612 111.1(9) . .
C615 C614 H61F 109.4 . .
N612 C614 H61F 109.4 . .
C615 C614 H61G 109.4 . .
N612 C614 H61G 109.4 . .
H61F C614 H61G 108.0 . .
C616 C615 C626 118.9(10) . .
C616 C615 C614 120.8(10) . .
C626 C615 C614 119.8(11) . .
C615 C616 C617 120.5(11) . .
C615 C616 H61H 119.7 . .
C617 C616 H61H 119.7 . .
C618 C617 C616 121.2(12) . .
C618 C617 H61I 119.4 . .
C616 C617 H61I 119.4 . .
C617 C618 C625 119.3(11) . .
C617 C618 H61J 120.4 . .
C625 C618 H61J 120.4 . .
C62 C621 N622 111.2(9) . .
C62 C621 H62A 109.4 . .
N622 C621 H62A 109.4 . .
C62 C621 H62B 109.4 . .
N622 C621 H62B 109.4 . .
H62A C621 H62B 108.0 . .
C623 N622 C621 116.1(8) . .
C623 N622 C624 110.1(10) . .
C621 N622 C624 108.8(9) . .
C623 N622 H62I 107.1 . .
C621 N622 H62I 107.1 . .
C624 N622 H62I 107.1 . .
N622 C623 H62C 109.5 . .
N622 C623 H62D 109.5 . .
H62C C623 H62D 109.5 . .
N622 C623 H62E 109.5 . .
H62C C623 H62E 109.5 . .
H62D C623 H62E 109.5 . .
C625 C624 N622 110.9(11) . .
C625 C624 H62F 109.5 . .
N622 C624 H62F 109.5 . .
C625 C624 H62G 109.5 . .
N622 C624 H62G 109.5 . .
H62F C624 H62G 108.0 . .
C618 C625 C626 118.5(12) . .
C618 C625 C624 120.9(10) . .
C626 C625 C624 120.2(11) . .
C615 C626 C625 121.1(11) . .
C615 C626 H62H 119.4 . .
C625 C626 H62H 119.4 . .
N632 C631 C63 111.1(10) . .
N632 C631 H63A 109.4 . .
C63 C631 H63A 109.4 . .
N632 C631 H63B 109.4 . .
C63 C631 H63B 109.4 . .
H63A C631 H63B 108.0 . .
C633 N632 C634 112.6(9) . .
C633 N632 C631 111.4(9) . .
C634 N632 C631 110.0(10) . .
C633 N632 H63J 107.5 . .
C634 N632 H63J 107.5 . .
C631 N632 H63J 107.5 . .
N632 C633 H63C 109.5 . .
N632 C633 H63D 109.5 . .
H63C C633 H63D 109.5 . .
N632 C633 H63E 109.5 . .
H63C C633 H63E 109.5 . .
H63D C633 H63E 109.5 . .
C635 C634 N632 113.2(11) . .
C635 C634 H63F 108.9 . .
N632 C634 H63F 108.9 . .
C635 C634 H63G 108.9 . .
N632 C634 H63G 108.9 . .
H63F C634 H63G 107.8 . .
C636 C635 C634 124.2(12) . .
C636 C635 C646 116.1(12) . .
C634 C635 C646 119.2(11) . .
C635 C636 C637 123.1(13) . .
C635 C636 H63H 118.5 . .
C637 C636 H63H 118.5 . .
C636 C637 C638 118.5(12) . .
C636 C637 H63I 120.8 . .
C638 C637 H63I 120.8 . .
C645 C638 C637 119.4(12) . .
C645 C638 H63K 120.3 . .
C637 C638 H63K 120.3 . .
N642 C641 C64 113.0(10) . .
N642 C641 H64A 109.0 . .
C64 C641 H64A 109.0 . .
N642 C641 H64B 109.0 . .
C64 C641 H64B 109.0 . .
H64A C641 H64B 107.8 . .
C643 N642 C641 112.6(10) . .
C643 N642 C644 108.1(9) . .
C641 N642 C644 113.0(9) . .
C643 N642 H64I 107.6 . .
C641 N642 H64I 107.6 . .
C644 N642 H64I 107.6 . .
N642 C643 H64C 109.5 . .
N642 C643 H64D 109.5 . .
H64C C643 H64D 109.5 . .
N642 C643 H64E 109.5 . .
H64C C643 H64E 109.5 . .
H64D C643 H64E 109.5 . .
C645 C644 N642 109.9(10) . .
C645 C644 H64F 109.7 . .
N642 C644 H64F 109.7 . .
C645 C644 H64G 109.7 . .
N642 C644 H64G 109.7 . .
H64F C644 H64G 108.2 . .
C646 C645 C638 120.2(12) . .
C646 C645 C644 121.1(11) . .
C638 C645 C644 118.6(12) . .
C645 C646 C635 122.4(12) . .
C645 C646 H64H 118.8 . .
C635 C646 H64H 118.8 . .
C65 C651 N652 112.1(10) . .
C65 C651 H65A 109.2 . .
N652 C651 H65A 109.2 . .
C65 C651 H65B 109.2 . .
N652 C651 H65B 109.2 . .
H65A C651 H65B 107.9 . .
C654 N652 C651 110.9(9) . .
C654 N652 C653 108.0(10) . .
C651 N652 C653 108.3(9) . .
C654 N652 H65I 109.9 . .
C651 N652 H65I 109.9 . .
C653 N652 H65I 109.9 . .
N652 C653 H65C 109.5 . .
N652 C653 H65D 109.5 . .
H65C C653 H65D 109.5 . .
N652 C653 H65E 109.5 . .
H65C C653 H65E 109.5 . .
H65D C653 H65E 109.5 . .
N652 C654 C655 108.3(11) . .
N652 C654 H65F 110.0 . .
C655 C654 H65F 110.0 . .
N652 C654 H65G 110.0 . .
C655 C654 H65G 110.0 . .
H65F C654 H65G 108.4 . .
C666 C655 C656 115.0(14) . .
C666 C655 C654 123.7(13) . .
C656 C655 C654 121.3(13) . .
C657 C656 C655 121.9(14) . .
C657 C656 H65H 119.1 . .
C655 C656 H65H 119.1 . .
C658 C657 C656 120.9(14) . .
C658 C657 H65J 119.6 . .
C656 C657 H65J 119.6 . .
C657 C658 C665 119.5(13) . .
C657 C658 H65K 120.2 . .
C665 C658 H65K 120.2 . .
C66 C661 N662 111.1(12) . .
C66 C661 H66A 109.4 . .
N662 C661 H66A 109.4 . .
C66 C661 H66B 109.4 . .
N662 C661 H66B 109.4 . .
H66A C661 H66B 108.0 . .
C663 N662 C661 113.3(11) . .
C663 N662 C664 111.3(10) . .
C661 N662 C664 108.3(10) . .
C663 N662 H66I 107.9 . .
C661 N662 H66I 107.9 . .
C664 N662 H66I 107.9 . .
N662 C663 H66C 109.5 . .
N662 C663 H66D 109.5 . .
H66C C663 H66D 109.5 . .
N662 C663 H66E 109.5 . .
H66C C663 H66E 109.5 . .
H66D C663 H66E 109.5 . .
C665 C664 N662 113.9(12) . .
C665 C664 H66F 108.8 . .
N662 C664 H66F 108.8 . .
C665 C664 H66H 108.8 . .
N662 C664 H66H 108.8 . .
H66F C664 H66H 107.7 . .
C666 C665 C658 116.0(13) . .
C666 C665 C664 123.6(12) . .
C658 C665 C664 120.2(13) . .
C655 C666 C665 126.3(13) . .
C655 C666 H66G 116.9 . .
C665 C666 H66G 116.9 . .
C421 C424 H42G 109.5 . .
C421 C424 H42H 109.5 . .
H42G C424 H42H 109.5 . .
C421 C424 H42I 109.5 . .
H42G C424 H42I 109.5 . .
H42H C424 H42I 109.5 . .
C431 C434 H43G 109.5 . .
C431 C434 H43H 109.5 . .
H43G C434 H43H 109.5 . .
C431 C434 H43I 109.5 . .
H43G C434 H43I 109.5 . .
H43H C434 H43I 109.5 . .
C411 C414 H41G 109.5 . .
C411 C414 H41H 109.5 . .
H41G C414 H41H 109.5 . .
C411 C414 H41I 109.5 . .
H41G C414 H41I 109.5 . .
H41H C414 H41I 109.5 . .
F1 B1 F2 111.0(12) . .
F1 B1 F4 109.8(10) . .
F2 B1 F4 109.0(9) . .
F1 B1 F3 106.6(9) . .
F2 B1 F3 109.7(10) . .
F4 B1 F3 110.7(11) . .
F8 B2 F6 114.4(16) . .
F8 B2 F5 111.1(15) . .
F6 B2 F5 110.1(15) . .
F8 B2 F7 106.7(15) . .
F6 B2 F7 109.2(15) . .
F5 B2 F7 104.8(15) . .
F10 B3 F9 108.3(18) . .
F10 B3 F12 107.7(18) . .
F9 B3 F12 111.2(18) . .
F10 B3 F11 109.5(18) . .
F9 B3 F11 110.1(18) . .
F12 B3 F11 109.9(18) . .
F11B B3B F12B 110.4(17) . .
F11B B3B F9B 109.4(16) . .
F12B B3B F9B 109.3(16) . .
F11B B3B F10B 109.1(16) . .
F12B B3B F10B 108.3(16) . .
F9B B3B F10B 110.2(16) . .
O101 C101 C102 126.7(18) . .
O101 C101 C100 116.8(17) . .
C102 C101 C100 116.3(16) . .
C101 C102 H10A 109.5 . .
C101 C102 H10B 109.5 . .
H10A C102 H10B 109.5 . .
C101 C102 H10C 109.5 . .
H10A C102 H10C 109.5 . .
H10B C102 H10C 109.5 . .
C101 C100 H10D 109.5 . .
C101 C100 H10E 109.5 . .
H10D C100 H10E 109.5 . .
C101 C100 H10F 109.5 . .
H10D C100 H10F 109.5 . .
H10E C100 H10F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.7341(18) .
Cu1 O11 1.934(8) .
Cu1 O12 1.946(8) 2_765
Cu1 N212 1.994(10) .
Cu1 N222 2.033(10) 2_765
Br2 Cu2 2.778(2) .
Cu2 O14 1.927(7) 2_666
Cu2 O13 1.935(7) .
Cu2 N232 1.954(14) .
Cu2 N242 2.008(10) 2_666
Br3 Cu3 2.734(2) .
Cu3 O16 1.909(9) 2_577
Cu3 O15 1.929(8) .
Cu3 N262 1.937(11) 2_577
Cu3 N252 1.940(13) .
O11 C11 1.371(12) .
C11 C61 1.375(15) .
C11 C21 1.402(15) .
O12 C12 1.300(12) .
O12 Cu1 1.946(8) 2_765
C12 C22 1.424(14) .
C12 C62 1.449(14) .
O13 C13 1.331(12) .
C13 C23 1.385(15) .
C13 C63 1.406(14) .
O14 C14 1.363(13) .
O14 Cu2 1.927(7) 2_666
C14 C24 1.386(15) .
C14 C64 1.399(15) .
O15 C15 1.302(15) .
C15 C65 1.426(16) .
C15 C25 1.440(17) .
O16 C16 1.328(16) .
O16 Cu3 1.909(9) 2_577
C16 C26 1.409(17) .
C16 C66 1.511(18) .
C21 C31 1.383(14) .
C21 C211 1.480(15) .
C22 C32 1.383(13) .
C22 C221 1.528(14) .
C23 C33 1.431(15) .
C23 C231 1.501(15) .
C24 C34 1.435(15) .
C24 C241 1.496(15) .
C25 C35 1.400(16) .
C25 C251 1.416(17) .
C26 C36 1.341(16) .
C26 C261 1.453(17) .
C31 C41 1.383(14) .
C31 H31A 0.9300 .
C32 C42 1.418(14) .
C32 H32A 0.9300 .
C33 C43 1.367(15) .
C33 H33A 0.9300 .
C34 C44 1.446(15) .
C34 H34A 0.9300 .
C35 C45 1.450(16) .
C35 H35A 0.9300 .
C36 C46 1.468(18) .
C36 H36A 0.9300 .
C41 C51 1.403(15) .
C41 C411 1.529(16) .
C42 C52 1.356(14) .
C42 C421 1.529(16) .
C43 C53 1.345(15) .
C43 C431 1.531(17) .
C44 C54 1.378(15) .
C44 C441 1.512(16) .
C45 C55 1.375(16) .
C45 C451 1.590(18) .
C46 C56 1.334(17) .
C46 C461 1.57(2) .
C51 C61 1.382(14) .
C51 H51A 0.9300 .
C52 C62 1.439(14) .
C52 H52A 0.9300 .
C53 C63 1.385(15) .
C53 H53A 0.9300 .
C54 C64 1.415(15) .
C54 H54A 0.9300 .
C55 C65 1.368(16) .
C55 H55A 0.9300 .
C56 C66 1.419(17) .
C56 H56A 0.9300 .
C61 C611 1.489(14) .
C62 C621 1.461(14) .
C63 C631 1.522(15) .
C64 C641 1.528(15) .
C65 C651 1.529(15) .
C66 C661 1.459(16) .
C211 N212 1.297(13) .
C211 H21A 0.9300 .
N212 O213 1.393(11) .
O213 H21B 0.8200 .
C221 N222 1.243(11) .
C221 H22A 0.9300 .
N222 O223 1.402(11) .
N222 Cu1 2.033(10) 2_765
O223 H22B 0.8200 .
C231 N232 1.225(13) .
C231 H23A 0.9300 .
N232 O233 1.431(13) .
O233 H233 0.8200 .
C241 N242 1.274(12) .
C241 H24A 0.9300 .
N242 O243 1.392(11) .
N242 Cu2 2.008(10) 2_666
O243 H24B 0.8200 .
C251 N252 1.301(14) .
C251 H25A 0.9300 .
N252 O253 1.438(12) .
O253 H253 0.8200 .
C261 N262 1.297(14) .
C261 H26A 0.9300 .
N262 O263 1.453(11) .
N262 Cu3 1.937(10) 2_577
O263 H26B 0.8200 .
C411 C412 1.471(17) .
C411 C413 1.501(18) .
C411 C414 1.545(19) .
C412 H41A 0.9600 .
C412 H41B 0.9600 .
C412 H41C 0.9600 .
C413 H41D 0.9600 .
C413 H41E 0.9600 .
C413 H41F 0.9600 .
C421 C423 1.510(14) .
C421 C424 1.559(15) .
C421 C422 1.601(15) .
C422 H42A 0.9600 .
C422 H42B 0.9600 .
C422 H42C 0.9600 .
C423 H42D 0.9600 .
C423 H42E 0.9600 .
C423 H42F 0.9600 .
C431 C434 1.485(18) .
C431 C433 1.522(17) .
C431 C432 1.561(18) .
C432 H43A 0.9600 .
C432 H43B 0.9600 .
C432 H43C 0.9600 .
C433 H43D 0.9600 .
C433 H43E 0.9600 .
C433 H43F 0.9600 .
C441 C442 1.487(16) .
C441 C443 1.534(16) .
C441 C444 1.539(15) .
C442 H44A 0.9600 .
C442 H44B 0.9600 .
C442 H44C 0.9600 .
C443 H44D 0.9600 .
C443 H44E 0.9600 .
C443 H44F 0.9600 .
C444 H44G 0.9600 .
C444 H44H 0.9600 .
C444 H44I 0.9600 .
C451 C452 1.473(16) .
C451 C454 1.512(17) .
C451 C453 1.590(17) .
C452 H45A 0.9600 .
C452 H45B 0.9600 .
C452 H45C 0.9600 .
C453 H45D 0.9600 .
C453 H45E 0.9600 .
C453 H45F 0.9600 .
C454 H45G 0.9600 .
C454 H45H 0.9600 .
C454 H45I 0.9600 .
C461 C463 1.512(16) .
C461 C462 1.516(16) .
C461 C464 1.619(17) .
C462 H46A 0.9600 .
C462 H46B 0.9600 .
C462 H46C 0.9600 .
C463 H46D 0.9600 .
C463 H46E 0.9600 .
C463 H46F 0.9600 .
C464 H46G 0.9600 .
C464 H46H 0.9600 .
C464 H46I 0.9600 .
C611 N612 1.519(11) .
C611 H61A 0.9700 .
C611 H61B 0.9700 .
N612 C613 1.478(12) .
N612 C614 1.534(13) .
N612 H61K 0.9100 .
C613 H61C 0.9600 .
C613 H61D 0.9600 .
C613 H61E 0.9600 .
C614 C615 1.515(13) .
C614 H61F 0.9700 .
C614 H61G 0.9700 .
C615 C616 1.372(13) .
C615 C626 1.372(13) .
C616 C617 1.386(14) .
C616 H61H 0.9300 .
C617 C618 1.360(14) .
C617 H61I 0.9300 .
C618 C625 1.401(14) .
C618 H61J 0.9300 .
C621 N622 1.548(12) .
C621 H62A 0.9700 .
C621 H62B 0.9700 .
N622 C623 1.521(13) .
N622 C624 1.576(13) .
N622 H62I 0.9100 .
C623 H62C 0.9600 .
C623 H62D 0.9600 .
C623 H62E 0.9600 .
C624 C625 1.522(15) .
C624 H62F 0.9700 .
C624 H62G 0.9700 .
C625 C626 1.403(13) .
C626 H62H 0.9300 .
C631 N632 1.513(14) .
C631 H63A 0.9700 .
C631 H63B 0.9700 .
N632 C633 1.489(13) .
N632 C634 1.507(13) .
N632 H63J 0.9100 .
C633 H63C 0.9600 .
C633 H63D 0.9600 .
C633 H63E 0.9600 .
C634 C635 1.475(15) .
C634 H63F 0.9700 .
C634 H63G 0.9700 .
C635 C636 1.394(15) .
C635 C646 1.475(14) .
C636 C637 1.423(16) .
C636 H63H 0.9300 .
C637 C638 1.444(15) .
C637 H63I 0.9300 .
C638 C645 1.427(14) .
C638 H63K 0.9300 .
C641 N642 1.501(13) .
C641 H64A 0.9700 .
C641 H64B 0.9700 .
N642 C643 1.494(12) .
N642 C644 1.536(13) .
N642 H64I 0.9100 .
C643 H64C 0.9600 .
C643 H64D 0.9600 .
C643 H64E 0.9600 .
C644 C645 1.474(14) .
C644 H64F 0.9700 .
C644 H64G 0.9700 .
C645 C646 1.370(14) .
C646 H64H 0.9300 .
C651 N652 1.530(13) .
C651 H65A 0.9700 .
C651 H65B 0.9700 .
N652 C654 1.498(13) .
N652 C653 1.553(12) .
N652 H65I 0.9100 .
C653 H65C 0.9600 .
C653 H65D 0.9600 .
C653 H65E 0.9600 .
C654 C655 1.519(16) .
C654 H65F 0.9700 .
C654 H65G 0.9700 .
C655 C666 1.361(16) .
C655 C656 1.419(15) .
C656 C657 1.386(15) .
C656 H65H 0.9300 .
C657 C658 1.380(16) .
C657 H65J 0.9300 .
C658 C665 1.427(15) .
C658 H65K 0.9300 .
C661 N662 1.521(15) .
C661 H66A 0.9700 .
C661 H66B 0.9700 .
N662 C663 1.498(13) .
N662 C664 1.530(15) .
N662 H66I 0.9100 .
C663 H66C 0.9600 .
C663 H66D 0.9600 .
C663 H66E 0.9600 .
C664 C665 1.468(16) .
C664 H66F 0.9700 .
C664 H66H 0.9700 .
C665 C666 1.408(16) .
C666 H66G 0.9300 .
C424 H42G 0.9600 .
C424 H42H 0.9600 .
C424 H42I 0.9600 .
C434 H43G 0.9600 .
C434 H43H 0.9600 .
C434 H43I 0.9600 .
C414 H41G 0.9600 .
C414 H41H 0.9600 .
C414 H41I 0.9600 .
B1 F1 1.323(12) .
B1 F2 1.334(12) .
B1 F4 1.341(11) .
B1 F3 1.380(11) .
B2 F8 1.310(16) .
B2 F6 1.323(16) .
B2 F5 1.358(16) .
B2 F7 1.365(17) .
B3 F10 1.339(19) .
B3 F9 1.347(19) .
B3 F12 1.350(19) .
B3 F11 1.350(19) .
B3B F11B 1.352(17) .
B3B F12B 1.355(18) .
B3B F9B 1.356(17) .
B3B F10B 1.357(17) .
O101 C101 1.219(16) .
C101 C102 1.441(18) .
C101 C100 1.555(19) .
C102 H10A 0.9600 .
C102 H10B 0.9600 .
C102 H10C 0.9600 .
C100 H10D 0.9600 .
C100 H10E 0.9600 .
C100 H10F 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O213 H21B O12 0.82 1.99 2.647(12) 136.6 2_765
O263 H26B O15 0.82 2.00 2.646(13) 134.9 2_577
O233 H233 O14 0.82 1.98 2.594(12) 130.8 2_666
O253 H253 O16 0.82 2.03 2.640(14) 131.1 2_577
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 0.105 0.000 0.462 2118 456 ' '
2 0.181 0.779 0.712 12 2 ' '
3 0.819 0.221 0.288 12 2 ' '
