#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:53:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179311 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/08/4320857.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_4320857
loop_
_publ_author_name
'Amy T. Levy'
'Marilyn M. Olmstead'
'Timothy E. Patten'
_publ_contact_author
; Dr. Timothy E. Patten
  Department of Chemistry
  University of California
  One Shields Ave.
  Davis, CA 95616-5295
  USA
;
_publ_contact_author_email       patten@indigo.ucdavis.edu
_publ_contact_author_fax         530-752-8995
_publ_contact_author_phone       530-754-6181
_publ_section_title
;
 Synthesis, Characterization, and Polymerization Activity of
 [Bis(4,4'-bis(neophyldimethylsilylmethyl)-2,2'-bipyridyl)copper(I)] +
 CuBr2- and Implications for Copper(I) Catalyst Structures in Atom
 Transfer Radical Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1628
_journal_page_last               1634
_journal_paper_doi               10.1021/ic990567k
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C72 H96 Br2 Cu2 N4 Si4'
_chemical_formula_weight         1416.79
_chemical_name_common            '[(dNEObipy)₂Cu][CuBr₂]'
_chemical_name_systematic
; 
 [bis-(4,4'-di-(neophyldimethylsilylmethyl)-2,2'-bipyridyl)copper(I)]⁺ 
 CuBr₂⁻
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.68(4)
_cell_angle_beta                 98.86(4)
_cell_angle_gamma                111.53(4)
_cell_formula_units_Z            2
_cell_length_a                   13.671(8)
_cell_length_b                   15.468(7)
_cell_length_c                   19.184(9)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      38.3
_cell_measurement_theta_min      6.4
_cell_volume                     3597(4)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'SHELXTL 5.03, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2θ-ω
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'Siemens 15 kW rotating Cu anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9383
_diffrn_reflns_theta_full        56.14
_diffrn_reflns_theta_max         56.14
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.983
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;XABS2: an empirical absorption correction program. Parkin, S.; Moezzi,
 B.; Hope, H. J. Appl. Cryst. 1995, 28, 53-56.
;
_exptl_crystal_colour            'pale green/brown dichroic'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         9383
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0828
_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)+(0.1190P)²+0.5177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2454
_reflns_number_gt                5002
_reflns_number_total             9383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990567k_4.cif
_cod_data_source_block           mn913
_cod_original_cell_volume        3597(3)
_cod_database_code               4320857
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
Cu1 Cu 0.70232(14) 1.02359(12) 0.72316(8) 0.0416(5) Uani 1 1 d . . .
Si1 Si 0.4638(3) 0.7106(2) 0.35171(18) 0.0448(8) Uani 1 1 d . . .
Si2 Si 0.9674(3) 1.3225(2) 0.48934(16) 0.0384(8) Uani 1 1 d . . .
Si3 Si 0.6765(3) 1.2695(2) 1.07318(16) 0.0422(8) Uani 1 1 d . . .
Si4 Si 0.8043(3) 0.7413(2) 0.96140(17) 0.0461(8) Uani 1 1 d . . .
N1 N 0.6094(7) 0.9428(6) 0.6227(5) 0.038(2) Uani 1 1 d . . .
N2 N 0.7846(7) 1.1069(6) 0.6641(5) 0.036(2) Uani 1 1 d . . .
N3 N 0.6506(7) 1.0651(6) 0.8103(5) 0.039(2) Uani 1 1 d . . .
N4 N 0.7757(8) 0.9718(7) 0.7963(5) 0.043(2) Uani 1 1 d . A .
C1 C 0.5176(10) 0.8621(9) 0.6035(7) 0.047(3) Uani 1 1 d . . .
H1 H 0.4928 0.8356 0.6416 0.057 Uiso 1 1 calc R . .
C2 C 0.4574(9) 0.8154(8) 0.5340(6) 0.040(3) Uani 1 1 d . . .
H2 H 0.3954 0.7565 0.5241 0.048 Uiso 1 1 calc R . .
C3 C 0.4885(9) 0.8558(8) 0.4772(6) 0.034(3) Uani 1 1 d . . .
C4 C 0.5818(9) 0.9398(8) 0.4962(6) 0.039(3) Uani 1 1 d . . .
H4 H 0.6056 0.9700 0.4594 0.047 Uiso 1 1 calc R . .
C5 C 0.6404(9) 0.9801(8) 0.5674(5) 0.033(3) Uani 1 1 d . . .
C6 C 0.7440(9) 1.0664(7) 0.5900(5) 0.033(3) Uani 1 1 d . . .
C7 C 0.8037(9) 1.1008(8) 0.5407(5) 0.035(3) Uani 1 1 d . . .
H7 H 0.7731 1.0714 0.4899 0.042 Uiso 1 1 calc R . .
C8 C 0.9050(9) 1.1754(8) 0.5625(6) 0.040(3) Uani 1 1 d . . .
C9 C 0.9406(9) 1.2195(7) 0.6380(5) 0.038(3) Uani 1 1 d . . .
H9 H 1.0066 1.2754 0.6566 0.045 Uiso 1 1 calc R . .
C10 C 0.8817(9) 1.1830(8) 0.6849(6) 0.036(3) Uani 1 1 d . . .
H10 H 0.9109 1.2132 0.7357 0.043 Uiso 1 1 calc R . .
C11 C 0.4236(9) 0.8060(9) 0.3982(6) 0.044(3) Uani 1 1 d . . .
H11A H 0.4336 0.8551 0.3702 0.053 Uiso 1 1 calc R . .
H11B H 0.3457 0.7762 0.3974 0.053 Uiso 1 1 calc R . .
C12 C 0.4440(11) 0.6197(9) 0.4052(7) 0.059(4) Uani 1 1 d . . .
H12A H 0.3695 0.5962 0.4111 0.089 Uiso 1 1 calc R . .
H12B H 0.4948 0.6493 0.4535 0.089 Uiso 1 1 calc R . .
H12C H 0.4572 0.5657 0.3794 0.089 Uiso 1 1 calc R . .
C13 C 0.3682(11) 0.6531(9) 0.2592(7) 0.063(4) Uani 1 1 d . . .
H13A H 0.3802 0.5976 0.2348 0.095 Uiso 1 1 calc R . .
H13B H 0.3810 0.7000 0.2298 0.095 Uiso 1 1 calc R . .
H13C H 0.2934 0.6317 0.2643 0.095 Uiso 1 1 calc R . .
C14 C 0.6096(9) 0.7772(8) 0.3523(6) 0.043(3) Uani 1 1 d . . .
H14A H 0.6118 0.8260 0.3251 0.051 Uiso 1 1 calc R . .
H14B H 0.6478 0.8130 0.4038 0.051 Uiso 1 1 calc R . .
C15 C 0.6808(9) 0.7262(8) 0.3224(6) 0.044(3) Uani 1 1 d . . .
C16 C 0.7061(10) 0.6699(9) 0.3752(6) 0.052(3) Uani 1 1 d . . .
H16A H 0.6381 0.6236 0.3810 0.079 Uiso 1 1 calc R . .
H16B H 0.7487 0.7148 0.4229 0.079 Uiso 1 1 calc R . .
H16C H 0.7476 0.6355 0.3557 0.079 Uiso 1 1 calc R . .
C17 C 0.7884(10) 0.8043(10) 0.3212(9) 0.073(4) Uani 1 1 d . . .
H17A H 0.8332 0.7741 0.3010 0.109 Uiso 1 1 calc R . .
H17B H 0.8267 0.8440 0.3712 0.109 Uiso 1 1 calc R . .
H17C H 0.7744 0.8449 0.2908 0.109 Uiso 1 1 calc R . .
C18 C 0.6217(9) 0.6597(8) 0.2454(6) 0.045(3) Uani 1 1 d . . .
C19 C 0.6061(10) 0.6997(9) 0.1884(6) 0.049(3) Uani 1 1 d . . .
H19 H 0.6360 0.7678 0.1968 0.059 Uiso 1 1 calc R . .
C20 C 0.5474(11) 0.6420(12) 0.1190(8) 0.065(4) Uani 1 1 d . . .
H20 H 0.5375 0.6709 0.0805 0.078 Uiso 1 1 calc R . .
C21 C 0.5036(11) 0.5441(10) 0.1054(7) 0.059(4) Uani 1 1 d . . .
H21 H 0.4629 0.5052 0.0577 0.071 Uiso 1 1 calc R . .
C22 C 0.5182(11) 0.5018(10) 0.1605(7) 0.058(4) Uani 1 1 d . . .
H22 H 0.4881 0.4336 0.1514 0.070 Uiso 1 1 calc R . .
C23 C 0.5776(10) 0.5596(9) 0.2296(7) 0.052(3) Uani 1 1 d . . .
H23 H 0.5886 0.5300 0.2675 0.062 Uiso 1 1 calc R . .
C24 C 0.9695(9) 1.2079(8) 0.5093(6) 0.041(3) Uani 1 1 d . . .
H24A H 0.9406 1.1563 0.4630 0.050 Uiso 1 1 calc R . .
H24B H 1.0455 1.2185 0.5289 0.050 Uiso 1 1 calc R . .
C25 C 1.0664(10) 1.4277(8) 0.5651(6) 0.051(3) Uani 1 1 d . . .
H25A H 1.0701 1.4876 0.5532 0.076 Uiso 1 1 calc R . .
H25B H 1.1382 1.4261 0.5711 0.076 Uiso 1 1 calc R . .
H25C H 1.0429 1.4246 0.6106 0.076 Uiso 1 1 calc R . .
C26 C 0.8274(10) 1.3173(9) 0.4873(7) 0.053(3) Uani 1 1 d . . .
H26A H 0.8127 1.3160 0.5356 0.079 Uiso 1 1 calc R . .
H26B H 0.7740 1.2590 0.4509 0.079 Uiso 1 1 calc R . .
H26C H 0.8224 1.3742 0.4744 0.079 Uiso 1 1 calc R . .
C27 C 0.9914(10) 1.3344(8) 0.3977(6) 0.044(3) Uani 1 1 d . . .
H27A H 0.9251 1.2865 0.3612 0.052 Uiso 1 1 calc R . .
H27B H 0.9950 1.3986 0.3947 0.052 Uiso 1 1 calc R . .
C28 C 1.0891(10) 1.3240(8) 0.3699(7) 0.047(3) Uani 1 1 d . . .
C29 C 1.0828(13) 1.3375(10) 0.2925(7) 0.071(5) Uani 1 1 d . . .
H29A H 1.1417 1.3269 0.2741 0.107 Uiso 1 1 calc R . .
H29B H 1.0899 1.4032 0.2935 0.107 Uiso 1 1 calc R . .
H29C H 1.0129 1.2912 0.2603 0.107 Uiso 1 1 calc R . .
C30 C 1.1953(10) 1.4074(9) 0.4213(8) 0.062(4) Uani 1 1 d . . .
H30A H 1.2022 1.3998 0.4712 0.093 Uiso 1 1 calc R . .
H30B H 1.1919 1.4695 0.4211 0.093 Uiso 1 1 calc R . .
H30C H 1.2581 1.4049 0.4038 0.093 Uiso 1 1 calc R . .
C31 C 1.0892(9) 1.2273(8) 0.3723(6) 0.038(3) Uani 1 1 d . . .
C32 C 0.9984(10) 1.1442(8) 0.3312(6) 0.044(3) Uani 1 1 d . . .
H32 H 0.9420 1.1508 0.2999 0.053 Uiso 1 1 calc R . .
C33 C 0.9885(11) 1.0535(10) 0.3349(7) 0.061(4) Uani 1 1 d . . .
H33 H 0.9261 0.9987 0.3059 0.073 Uiso 1 1 calc R . .
C34 C 1.0692(11) 1.0410(10) 0.3806(6) 0.051(3) Uani 1 1 d . . .
H34 H 1.0612 0.9787 0.3849 0.061 Uiso 1 1 calc R . .
C35 C 1.1596(11) 1.1205(9) 0.4191(6) 0.050(3) Uani 1 1 d . . .
H35 H 1.2163 1.1133 0.4495 0.060 Uiso 1 1 calc R . .
C36 C 1.1707(10) 1.2129(9) 0.4145(6) 0.048(3) Uani 1 1 d . . .
H36 H 1.2356 1.2669 0.4409 0.057 Uiso 1 1 calc R . .
C37 C 0.5857(9) 1.1111(8) 0.8150(6) 0.043(3) Uani 1 1 d . . .
H37 H 0.5579 1.1256 0.7722 0.051 Uiso 1 1 calc R . .
C38 C 0.5559(10) 1.1394(8) 0.8785(6) 0.047(3) Uani 1 1 d . . .
H38 H 0.5091 1.1721 0.8783 0.056 Uiso 1 1 calc R . .
C39 C 0.5941(9) 1.1201(8) 0.9415(6) 0.041(3) Uani 1 1 d . . .
C40 C 0.6594(9) 1.0679(7) 0.9370(6) 0.038(3) Uani 1 1 d . . .
H40 H 0.6840 1.0490 0.9783 0.045 Uiso 1 1 calc R . .
C41 C 0.6878(9) 1.0440(7) 0.8713(5) 0.032(2) Uani 1 1 d . . .
C42 C 0.7579(8) 0.9883(7) 0.8642(6) 0.036(3) Uani 1 1 d . . .
C43 C 0.7987(9) 0.9569(8) 0.9203(6) 0.041(3) Uani 1 1 d . A .
H43 H 0.7833 0.9698 0.9668 0.049 Uiso 1 1 calc R . .
C44 C 0.8622(10) 0.9063(8) 0.9078(6) 0.045(3) Uani 1 1 d . . .
C45 C 0.8835(10) 0.8915(8) 0.8392(6) 0.045(3) Uani 1 1 d . A .
H45 H 0.9288 0.8589 0.8293 0.055 Uiso 1 1 calc R . .
C46 C 0.8389(9) 0.9241(8) 0.7849(6) 0.042(3) Uani 1 1 d . . .
H46 H 0.8537 0.9123 0.7381 0.050 Uiso 1 1 calc R A .
C47 C 0.5685(10) 1.1499(9) 1.0133(6) 0.048(3) Uani 1 1 d . . .
H47A H 0.5618 1.0996 1.0397 0.058 Uiso 1 1 calc R . .
H47B H 0.4979 1.1551 1.0038 0.058 Uiso 1 1 calc R . .
C48 C 0.6933(12) 1.3657(9) 1.0239(6) 0.065(4) Uani 1 1 d . . .
H48A H 0.7535 1.4256 1.0535 0.097 Uiso 1 1 calc R . .
H48B H 0.6264 1.3761 1.0157 0.097 Uiso 1 1 calc R . .
H48C H 0.7087 1.3456 0.9768 0.097 Uiso 1 1 calc R . .
C49 C 0.8075(9) 1.2573(10) 1.0923(7) 0.056(3) Uani 1 1 d . . .
H49A H 0.8310 1.2476 1.0468 0.084 Uiso 1 1 calc R . .
H49B H 0.7984 1.2019 1.1125 0.084 Uiso 1 1 calc R . .
H49C H 0.8623 1.3160 1.1276 0.084 Uiso 1 1 calc R . .
C50 C 0.6295(9) 1.3084(8) 1.1563(6) 0.037(3) Uani 1 1 d . . .
H50A H 0.6759 1.3778 1.1778 0.045 Uiso 1 1 calc R . .
H50B H 0.5553 1.3034 1.1381 0.045 Uiso 1 1 calc R . .
C51 C 0.6257(9) 1.2609(8) 1.2190(6) 0.040(3) Uani 1 1 d . . .
C52 C 0.5566(10) 1.1508(7) 1.1914(7) 0.047(3) Uani 1 1 d . . .
H52A H 0.5518 1.1227 1.2331 0.071 Uiso 1 1 calc R . .
H52B H 0.5907 1.1213 1.1586 0.071 Uiso 1 1 calc R . .
H52C H 0.4837 1.1388 1.1648 0.071 Uiso 1 1 calc R . .
C53 C 0.7399(10) 1.2757(9) 1.2596(6) 0.053(3) Uani 1 1 d . . .
H53A H 0.7877 1.3445 1.2743 0.080 Uiso 1 1 calc R . .
H53B H 0.7696 1.2407 1.2270 0.080 Uiso 1 1 calc R . .
H53C H 0.7349 1.2512 1.3031 0.080 Uiso 1 1 calc R . .
C54 C 0.5708(10) 1.3035(8) 1.2739(6) 0.038(3) Uani 1 1 d . . .
C55 C 0.4615(10) 1.2773(8) 1.2589(6) 0.045(3) Uani 1 1 d . . .
H55 H 0.4185 1.2328 1.2135 0.053 Uiso 1 1 calc R . .
C56 C 0.4099(11) 1.3124(10) 1.3068(7) 0.055(3) Uani 1 1 d . . .
H56 H 0.3336 1.2932 1.2942 0.066 Uiso 1 1 calc R . .
C57 C 0.4730(11) 1.3762(8) 1.3734(7) 0.049(3) Uani 1 1 d . . .
H57 H 0.4395 1.4000 1.4076 0.059 Uiso 1 1 calc R . .
C58 C 0.5819(11) 1.4048(9) 1.3902(6) 0.050(3) Uani 1 1 d . . .
H58 H 0.6248 1.4493 1.4357 0.060 Uiso 1 1 calc R . .
C59 C 0.6312(10) 1.3688(8) 1.3403(6) 0.045(3) Uani 1 1 d . . .
H59 H 0.7077 1.3896 1.3524 0.054 Uiso 1 1 calc R . .
C60 C 0.9057(10) 0.8662(8) 0.9658(6) 0.046(3) Uani 1 1 d . A .
H60A H 0.9209 0.9097 1.0148 0.056 Uiso 1 1 calc R . .
H60B H 0.9745 0.8631 0.9584 0.056 Uiso 1 1 calc R . .
C61 C 0.7798(11) 0.6592(9) 0.8699(6) 0.057(3) Uani 1 1 d . A .
H61A H 0.7374 0.5926 0.8700 0.086 Uiso 1 1 calc R . .
H61B H 0.8495 0.6648 0.8593 0.086 Uiso 1 1 calc R . .
H61C H 0.7398 0.6772 0.8323 0.086 Uiso 1 1 calc R . .
C62 C 0.6739(10) 0.7486(9) 0.9726(6) 0.054(3) Uani 1 1 d . A .
H62A H 0.6424 0.7653 0.9304 0.082 Uiso 1 1 calc R . .
H62B H 0.6876 0.7981 1.0173 0.082 Uiso 1 1 calc R . .
H62C H 0.6234 0.6861 0.9758 0.082 Uiso 1 1 calc R . .
C63A C 0.8387(12) 0.6961(12) 1.0446(9) 0.032(5) Uiso 0.635(15) 1 d PD A 1
H63A H 0.8392 0.7421 1.0882 0.039 Uiso 0.635(15) 1 calc PR A 1
H63B H 0.7775 0.6341 1.0394 0.039 Uiso 0.635(15) 1 calc PR A 1
C64A C 0.9447(14) 0.6798(12) 1.0627(9) 0.044(5) Uiso 0.635(15) 1 d PD A 1
C65A C 1.0361(17) 0.7927(14) 1.0993(13) 0.068(7) Uiso 0.635(15) 1 d PD A 1
H65A H 1.1078 0.7925 1.1147 0.101 Uiso 0.635(15) 1 calc PR A 1
H65B H 1.0166 0.8221 1.1417 0.101 Uiso 0.635(15) 1 calc PR A 1
H65C H 1.0377 0.8297 1.0628 0.101 Uiso 0.635(15) 1 calc PR A 1
C66A C 0.9539(15) 0.6176(13) 0.9941(10) 0.049(5) Uiso 0.635(15) 1 d PD A 1
H66A H 1.0212 0.6082 1.0048 0.074 Uiso 0.635(15) 1 calc PR A 1
H66B H 0.9545 0.6499 0.9547 0.074 Uiso 0.635(15) 1 calc PR A 1
H66C H 0.8918 0.5549 0.9789 0.074 Uiso 0.635(15) 1 calc PR A 1
C63B C 0.860(2) 0.679(2) 1.0212(14) 0.049(10) Uiso 0.365(15) 1 d PD A 2
H63C H 0.7966 0.6242 1.0246 0.058 Uiso 0.365(15) 1 calc PR A 2
H63D H 0.9011 0.6512 0.9930 0.058 Uiso 0.365(15) 1 calc PR A 2
C64B C 0.933(2) 0.726(2) 1.1005(15) 0.056(10) Uiso 0.365(15) 1 d PD A 2
C65B C 1.0536(19) 0.770(2) 1.0796(17) 0.041(9) Uiso 0.365(15) 1 d PD A 2
H65D H 1.1118 0.7941 1.1243 0.062 Uiso 0.365(15) 1 calc PR A 2
H65E H 1.0580 0.8221 1.0567 0.062 Uiso 0.365(15) 1 calc PR A 2
H65F H 1.0614 0.7182 1.0456 0.062 Uiso 0.365(15) 1 calc PR A 2
C66B C 0.889(3) 0.794(2) 1.1393(19) 0.069(12) Uiso 0.365(15) 1 d PD A 2
H66D H 0.9396 0.8321 1.1868 0.104 Uiso 0.365(15) 1 calc PR A 2
H66E H 0.8184 0.7561 1.1466 0.104 Uiso 0.365(15) 1 calc PR A 2
H66F H 0.8820 0.8371 1.1093 0.104 Uiso 0.365(15) 1 calc PR A 2
C67 C 0.9436(11) 0.6351(11) 1.1287(8) 0.068(4) Uani 1 1 d . . .
C68 C 0.8660(11) 0.6147(9) 1.1689(7) 0.060(4) Uani 1 1 d . A .
H68 H 0.8113 0.6386 1.1625 0.072 Uiso 1 1 calc R . .
C69 C 0.8671(11) 0.5601(9) 1.2184(7) 0.057(3) Uani 1 1 d . . .
H69 H 0.8150 0.5481 1.2469 0.069 Uiso 1 1 calc R A .
C70 C 0.9440(12) 0.5236(9) 1.2257(7) 0.063(4) Uani 1 1 d . A .
H70 H 0.9427 0.4830 1.2574 0.075 Uiso 1 1 calc R . .
C71 C 1.0235(13) 0.5452(10) 1.1877(9) 0.074(4) Uani 1 1 d . . .
H71 H 1.0784 0.5216 1.1943 0.089 Uiso 1 1 calc R A .
C72 C 1.0228(12) 0.6016(10) 1.1396(7) 0.065(4) Uani 1 1 d . A .
H72 H 1.0781 0.6172 1.1137 0.078 Uiso 1 1 calc R . .
Br1 Br 1.32193(12) 0.95928(10) 0.66578(7) 0.0532(4) Uani 1 1 d . . .
Br2 Br 1.23319(14) 1.00793(12) 0.87887(8) 0.0717(5) Uani 1 1 d . . .
Cu2 Cu 1.28146(15) 0.98582(13) 0.77375(9) 0.0507(5) 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'
Si Si 0.2541 0.3302 '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
_geom_angle_publ_flag
N3 Cu1 N2 127.6(4) . . ?
N3 Cu1 N1 126.7(4) . . ?
N2 Cu1 N1 82.0(4) . . ?
N3 Cu1 N4 80.8(4) . . ?
N2 Cu1 N4 122.3(4) . . ?
N1 Cu1 N4 123.5(4) . . ?
C12 Si1 C13 109.2(6) . . ?
C12 Si1 C14 112.9(6) . . ?
C13 Si1 C14 115.5(6) . . ?
C12 Si1 C11 107.9(5) . . ?
C13 Si1 C11 106.3(5) . . ?
C14 Si1 C11 104.5(5) . . ?
C27 Si2 C25 112.3(6) . . ?
C27 Si2 C26 106.2(5) . . ?
C25 Si2 C26 108.7(6) . . ?
C27 Si2 C24 113.0(5) . . ?
C25 Si2 C24 109.0(5) . . ?
C26 Si2 C24 107.4(5) . . ?
C49 Si3 C48 107.8(7) . . ?
C49 Si3 C50 115.5(5) . . ?
C48 Si3 C50 105.5(5) . . ?
C49 Si3 C47 108.4(6) . . ?
C48 Si3 C47 110.2(6) . . ?
C50 Si3 C47 109.3(5) . . ?
C61 Si4 C62 108.8(6) . . ?
C61 Si4 C63B 99.7(10) . . ?
C62 Si4 C63B 116.8(11) . . ?
C61 Si4 C60 109.0(6) . . ?
C62 Si4 C60 108.6(6) . . ?
C63B Si4 C60 113.3(10) . . ?
C61 Si4 C63A 116.2(7) . . ?
C62 Si4 C63A 100.2(6) . . ?
C63B Si4 C63A 19.4(10) . . ?
C60 Si4 C63A 113.5(6) . . ?
C1 N1 C5 115.7(10) . . ?
C1 N1 Cu1 129.6(7) . . ?
C5 N1 Cu1 114.4(7) . . ?
C10 N2 C6 116.0(9) . . ?
C10 N2 Cu1 130.2(7) . . ?
C6 N2 Cu1 112.4(7) . . ?
C37 N3 C41 117.0(9) . . ?
C37 N3 Cu1 128.0(8) . . ?
C41 N3 Cu1 115.0(7) . . ?
C46 N4 C42 116.9(10) . . ?
C46 N4 Cu1 127.7(7) . . ?
C42 N4 Cu1 115.4(7) . . ?
N1 C1 C2 125.3(11) . . ?
C1 C2 C3 118.6(11) . . ?
C4 C3 C2 116.8(10) . . ?
C4 C3 C11 122.5(10) . . ?
C2 C3 C11 120.6(10) . . ?
C5 C4 C3 120.8(10) . . ?
N1 C5 C4 122.7(11) . . ?
N1 C5 C6 114.3(9) . . ?
C4 C5 C6 123.0(10) . . ?
N2 C6 C7 120.8(10) . . ?
N2 C6 C5 116.0(9) . . ?
C7 C6 C5 122.9(9) . . ?
C8 C7 C6 122.9(10) . . ?
C7 C8 C9 114.8(10) . . ?
C7 C8 C24 122.0(10) . . ?
C9 C8 C24 123.1(11) . . ?
C10 C9 C8 120.7(11) . . ?
N2 C10 C9 124.5(10) . . ?
C3 C11 Si1 113.4(7) . . ?
C15 C14 Si1 123.3(8) . . ?
C17 C15 C16 107.6(10) . . ?
C17 C15 C18 110.7(10) . . ?
C16 C15 C18 111.2(9) . . ?
C17 C15 C14 108.1(9) . . ?
C16 C15 C14 109.0(9) . . ?
C18 C15 C14 110.2(9) . . ?
C19 C18 C23 117.0(12) . . ?
C19 C18 C15 119.1(11) . . ?
C23 C18 C15 123.8(11) . . ?
C18 C19 C20 120.8(12) . . ?
C21 C20 C19 120.8(13) . . ?
C20 C21 C22 120.0(13) . . ?
C21 C22 C23 119.1(13) . . ?
C22 C23 C18 122.2(12) . . ?
C8 C24 Si2 113.2(7) . . ?
C28 C27 Si2 124.0(8) . . ?
C31 C28 C29 111.4(10) . . ?
C31 C28 C27 109.8(9) . . ?
C29 C28 C27 109.8(10) . . ?
C31 C28 C30 110.7(10) . . ?
C29 C28 C30 107.7(10) . . ?
C27 C28 C30 107.4(9) . . ?
C36 C31 C32 116.3(11) . . ?
C36 C31 C28 125.2(11) . . ?
C32 C31 C28 118.5(10) . . ?
C33 C32 C31 122.0(12) . . ?
C32 C33 C34 120.7(13) . . ?
C35 C34 C33 118.2(12) . . ?
C34 C35 C36 121.2(12) . . ?
C31 C36 C35 121.5(12) . . ?
N3 C37 C38 124.1(11) . . ?
C39 C38 C37 119.9(11) . . ?
C38 C39 C40 116.9(10) . . ?
C38 C39 C47 123.7(10) . . ?
C40 C39 C47 119.4(10) . . ?
C41 C40 C39 119.7(10) . . ?
N3 C41 C40 122.3(10) . . ?
N3 C41 C42 116.3(8) . . ?
C40 C41 C42 121.4(10) . . ?
N4 C42 C43 123.7(10) . . ?
N4 C42 C41 112.4(9) . . ?
C43 C42 C41 123.9(9) . . ?
C42 C43 C44 119.2(10) . . ?
C43 C44 C45 117.6(11) . . ?
C43 C44 C60 121.9(10) . . ?
C45 C44 C60 120.4(10) . . ?
C44 C45 C46 120.3(10) . . ?
N4 C46 C45 122.3(10) . . ?
C39 C47 Si3 112.3(8) . . ?
C51 C50 Si3 123.1(7) . . ?
C50 C51 C53 112.1(10) . . ?
C50 C51 C52 111.2(9) . . ?
C53 C51 C52 107.3(10) . . ?
C50 C51 C54 109.1(8) . . ?
C53 C51 C54 109.8(9) . . ?
C52 C51 C54 107.3(9) . . ?
C55 C54 C59 116.8(10) . . ?
C55 C54 C51 121.8(10) . . ?
C59 C54 C51 121.4(11) . . ?
C54 C55 C56 123.4(12) . . ?
C57 C56 C55 118.0(12) . . ?
C58 C57 C56 120.6(11) . . ?
C57 C58 C59 119.8(12) . . ?
C54 C59 C58 121.4(12) . . ?
C44 C60 Si4 110.8(8) . . ?
C64A C63A Si4 121.6(12) . . ?
C66A C64A C67 113.5(14) . . ?
C66A C64A C63A 109.0(14) . . ?
C67 C64A C63A 108.9(13) . . ?
C66A C64A C65A 120.5(15) . . ?
C67 C64A C65A 102.9(14) . . ?
C63A C64A C65A 101.1(13) . . ?
C64B C63B Si4 126(2) . . ?
C66B C64B C63B 107(2) . . ?
C66B C64B C67 124(2) . . ?
C63B C64B C67 104(2) . . ?
C66B C64B C65B 121(2) . . ?
C63B C64B C65B 98.4(18) . . ?
C67 C64B C65B 98.8(19) . . ?
C72 C67 C68 118.8(13) . . ?
C72 C67 C64A 112.6(13) . . ?
C68 C67 C64A 128.0(14) . . ?
C72 C67 C64B 135.1(15) . . ?
C68 C67 C64B 102.3(15) . . ?
C64A C67 C64B 36.1(12) . . ?
C67 C68 C69 120.9(13) . . ?
C70 C69 C68 119.2(13) . . ?
C69 C70 C71 120.7(13) . . ?
C70 C71 C72 119.5(14) . . ?
C67 C72 C71 120.9(14) . . ?
Br2 Cu2 Br1 177.37(12) . . ?
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
Cu1 N3 2.002(8) . ?
Cu1 N2 2.019(9) . ?
Cu1 N1 2.019(9) . ?
Cu1 N4 2.046(9) . ?
Si1 C12 1.856(12) . ?
Si1 C13 1.870(13) . ?
Si1 C14 1.874(12) . ?
Si1 C11 1.880(11) . ?
Si2 C27 1.867(11) . ?
Si2 C25 1.869(12) . ?
Si2 C26 1.880(12) . ?
Si2 C24 1.891(11) . ?
Si3 C49 1.858(12) . ?
Si3 C48 1.869(13) . ?
Si3 C50 1.886(10) . ?
Si3 C47 1.899(12) . ?
Si4 C61 1.867(11) . ?
Si4 C62 1.869(13) . ?
Si4 C63B 1.87(3) . ?
Si4 C60 1.897(12) . ?
Si4 C63A 1.919(16) . ?
N1 C1 1.344(14) . ?
N1 C5 1.351(13) . ?
N2 C10 1.350(14) . ?
N2 C6 1.376(13) . ?
N3 C37 1.330(14) . ?
N3 C41 1.348(13) . ?
N4 C46 1.344(13) . ?
N4 C42 1.357(13) . ?
C1 C2 1.359(16) . ?
C2 C3 1.399(15) . ?
C3 C4 1.384(15) . ?
C3 C11 1.526(14) . ?
C4 C5 1.369(14) . ?
C5 C6 1.478(15) . ?
C6 C7 1.396(14) . ?
C7 C8 1.376(15) . ?
C8 C9 1.404(14) . ?
C8 C24 1.488(14) . ?
C9 C10 1.362(14) . ?
C14 C15 1.571(14) . ?
C15 C17 1.530(16) . ?
C15 C16 1.531(16) . ?
C15 C18 1.533(16) . ?
C18 C19 1.380(15) . ?
C18 C23 1.391(16) . ?
C19 C20 1.384(18) . ?
C20 C21 1.364(18) . ?
C21 C22 1.368(17) . ?
C22 C23 1.383(17) . ?
C27 C28 1.562(14) . ?
C28 C31 1.505(15) . ?
C28 C29 1.532(16) . ?
C28 C30 1.567(17) . ?
C31 C36 1.384(16) . ?
C31 C32 1.402(16) . ?
C32 C33 1.376(16) . ?
C33 C34 1.394(18) . ?
C34 C35 1.361(17) . ?
C35 C36 1.401(16) . ?
C37 C38 1.389(15) . ?
C38 C39 1.370(15) . ?
C39 C40 1.408(14) . ?
C39 C47 1.505(14) . ?
C40 C41 1.399(13) . ?
C41 C42 1.510(14) . ?
C42 C43 1.384(15) . ?
C43 C44 1.384(15) . ?
C44 C45 1.387(14) . ?
C44 C60 1.516(16) . ?
C45 C46 1.393(15) . ?
C50 C51 1.520(14) . ?
C51 C53 1.547(16) . ?
C51 C52 1.551(15) . ?
C51 C54 1.566(14) . ?
C54 C55 1.363(16) . ?
C54 C59 1.383(16) . ?
C55 C56 1.390(15) . ?
C56 C57 1.385(17) . ?
C57 C58 1.354(17) . ?
C58 C59 1.398(15) . ?
C63A C64A 1.559(19) . ?
C64A C66A 1.53(2) . ?
C64A C67 1.55(2) . ?
C64A C65A 1.67(2) . ?
C63B C64B 1.56(2) . ?
C64B C66B 1.53(2) . ?
C64B C67 1.64(3) . ?
C64B C65B 1.67(2) . ?
C67 C72 1.366(19) . ?
C67 C68 1.384(18) . ?
C68 C69 1.385(17) . ?
C69 C70 1.364(18) . ?
C70 C71 1.377(19) . ?
C71 C72 1.383(19) . ?
Br1 Cu2 2.229(2) . ?
Br2 Cu2 2.222(2) . ?
