#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:48:39 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714832.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_7714832
loop_
_publ_author_name
'Alvarado-Castillo, Miguel A'
'Cortés-Mendoza, Salvador'
'Barquera-Lozada, José E'
'Delgado, Francisco'
'Toscano, Ruben A.'
'Ortega-Alfaro, M Carmen'
'López-Cortés, José G'
_publ_section_title
;
 Well-defined Cu(I) complexes based on [N,P]-pyrrole ligands catalyzed a
 highly endoselective 1,3-dipolar cycloaddition.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2231
_journal_page_last               2241
_journal_paper_doi               10.1039/d3dt03692h
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H46 Br2 Cu2 N4 P2'
_chemical_formula_sum            'C24 H46 Br2 Cu2 N4 P2'
_chemical_formula_weight         739.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-09-18 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   48.617(2)
_cell_length_b                   12.8598(5)
_cell_length_c                   15.4227(6)
_cell_measurement_reflns_used    9496
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.91
_cell_measurement_theta_min      2.23
_cell_volume                     9642.3(7)
_computing_cell_refinement       'APEX3 v2019.1-0(Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.1-0(Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2014)'
_computing_molecular_graphics    'SHELXLe (Hübschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            116095
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.998
_diffrn_reflns_theta_min         0.838
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    3.928
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       prism
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.408
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.336
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.038(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         30479
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0616
_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)+49.6359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                26095
_reflns_number_total             30479
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03692h2.cif
_cod_data_source_block           Compound_4c
_cod_depositor_comments
'Adding full bibliography for 7714829--7714832.cif.'
_cod_database_code               7714832
_shelx_shelxl_version_number     2019/3
_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   0.297
_shelx_estimated_absorpt_t_max   0.352
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -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_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
Br1 Br 0.30971(6) 0.8945(2) 0.5573(2) 0.0155(4) Uani 0.775(10) 1 d D U P A 1
Br2 Br 0.33061(7) 0.72105(17) 0.37515(9) 0.0338(7) Uani 0.775(10) 1 d D U P A 1
Cu1 Cu 0.31251(6) 0.70824(19) 0.52103(19) 0.0124(4) Uani 0.775(10) 1 d D U P A 1
Cu2 Cu 0.34780(5) 0.87033(18) 0.4539(2) 0.0147(4) Uani 0.775(10) 1 d D U P A 1
Br1B Br 0.3126(3) 0.8768(10) 0.5454(11) 0.038(2) Uani 0.225(10) 1 d D U P A 2
Br2B Br 0.3446(4) 0.6869(11) 0.3890(6) 0.064(3) Uani 0.225(10) 1 d D U P A 2
Cu1B Cu 0.3177(3) 0.6884(10) 0.5218(9) 0.035(3) Uani 0.225(10) 1 d D U P A 2
Cu2B Cu 0.3542(3) 0.8507(10) 0.4574(9) 0.038(3) Uani 0.225(10) 1 d D U P A 2
P1 P 0.31547(4) 0.57938(16) 0.61519(14) 0.0162(4) Uani 1 1 d . . . . .
P2 P 0.39040(5) 0.92567(16) 0.47400(14) 0.0197(4) Uani 1 1 d . . . . .
N1 N 0.26371(14) 0.5436(5) 0.5481(6) 0.0251(15) Uani 1 1 d . . . . .
N2 N 0.26781(17) 0.6275(6) 0.4894(6) 0.0307(18) Uani 1 1 d . . . . .
C2 C 0.28268(17) 0.5168(6) 0.6117(6) 0.0202(16) Uani 1 1 d . . . . .
C3 C 0.2704(2) 0.4414(6) 0.6624(7) 0.0253(19) Uani 1 1 d . . . . .
H3 H 0.278511 0.407269 0.710566 0.030 Uiso 1 1 calc R U . . .
C4 C 0.24361(19) 0.4238(7) 0.6302(8) 0.033(2) Uani 1 1 d . . . . .
H4 H 0.230490 0.376372 0.652982 0.039 Uiso 1 1 calc R U . . .
C5 C 0.23995(18) 0.4883(7) 0.5592(8) 0.033(2) Uani 1 1 d . . . . .
H5 H 0.223859 0.493322 0.524495 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2657(3) 0.5878(9) 0.4005(7) 0.041(3) Uani 1 1 d . . . . .
H6A H 0.268654 0.644820 0.359416 0.061 Uiso 1 1 calc R U . . .
H6B H 0.247349 0.558062 0.391405 0.061 Uiso 1 1 calc R U . . .
H6C H 0.279640 0.533900 0.391260 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2477(2) 0.7102(8) 0.5080(9) 0.042(3) Uani 1 1 d . . . . .
H7A H 0.250510 0.768249 0.467818 0.063 Uiso 1 1 calc R U . . .
H7B H 0.250105 0.734600 0.567709 0.063 Uiso 1 1 calc R U . . .
H7C H 0.229004 0.682754 0.500824 0.063 Uiso 1 1 calc R U . . .
C8 C 0.31941(19) 0.6127(7) 0.7311(5) 0.0220(17) Uani 1 1 d . . . . .
H8 H 0.318414 0.547625 0.766452 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2956(2) 0.6847(7) 0.7568(6) 0.030(2) Uani 1 1 d . . . . .
H9A H 0.296632 0.748988 0.722848 0.044 Uiso 1 1 calc R U . . .
H9B H 0.296910 0.701186 0.818648 0.044 Uiso 1 1 calc R U . . .
H9C H 0.278066 0.649770 0.745158 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3469(2) 0.6645(11) 0.7461(7) 0.045(3) Uani 1 1 d . . . . .
H10A H 0.361688 0.614493 0.735070 0.067 Uiso 1 1 calc R U . . .
H10B H 0.347985 0.688714 0.806282 0.067 Uiso 1 1 calc R U . . .
H10C H 0.348819 0.723895 0.706785 0.067 Uiso 1 1 calc R U . . .
C11 C 0.34105(18) 0.4746(7) 0.5939(5) 0.0204(16) Uani 1 1 d . . . . .
H11 H 0.359721 0.505315 0.603214 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3389(2) 0.3801(8) 0.6514(7) 0.033(2) Uani 1 1 d . . . . .
H12A H 0.320685 0.348614 0.644740 0.049 Uiso 1 1 calc R U . . .
H12B H 0.341641 0.400680 0.711958 0.049 Uiso 1 1 calc R U . . .
H12C H 0.353059 0.329509 0.634823 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3393(2) 0.4430(9) 0.4991(6) 0.036(2) Uani 1 1 d . . . . .
H13A H 0.339352 0.505343 0.462543 0.054 Uiso 1 1 calc R U . . .
H13B H 0.322283 0.403869 0.489243 0.054 Uiso 1 1 calc R U . . .
H13C H 0.355141 0.399302 0.484269 0.054 Uiso 1 1 calc R U . . .
N21 N 0.38149(15) 1.0400(5) 0.3238(5) 0.0197(14) Uani 1 1 d . . . . .
N22 N 0.35489(16) 0.9945(7) 0.3168(5) 0.0291(18) Uani 1 1 d . . . . .
C22 C 0.39950(17) 1.0190(6) 0.3906(5) 0.0174(15) Uani 1 1 d . . . . .
C23 C 0.42213(17) 1.0829(6) 0.3793(6) 0.0194(16) Uani 1 1 d . . . . .
H23 H 0.437944 1.085265 0.415436 0.023 Uiso 1 1 calc R U . . .
C24 C 0.4176(2) 1.1439(7) 0.3045(6) 0.0242(18) Uani 1 1 d . . . . .
H24 H 0.429709 1.194604 0.281193 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3922(2) 1.1165(7) 0.2715(6) 0.0241(18) Uani 1 1 d . . . . .
H25 H 0.383733 1.145252 0.221530 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3336(2) 1.0769(11) 0.3192(10) 0.058(4) Uani 1 1 d . . . . .
H26A H 0.334829 1.118990 0.266430 0.086 Uiso 1 1 calc R U . . .
H26B H 0.336642 1.121243 0.370020 0.086 Uiso 1 1 calc R U . . .
H26C H 0.315384 1.044859 0.322902 0.086 Uiso 1 1 calc R U . . .
C27 C 0.3536(2) 0.9319(8) 0.2372(6) 0.034(2) Uani 1 1 d . . . . .
H27A H 0.356250 0.977120 0.186708 0.051 Uiso 1 1 calc R U . . .
H27B H 0.335655 0.897762 0.233330 0.051 Uiso 1 1 calc R U . . .
H27C H 0.368159 0.879085 0.238437 0.051 Uiso 1 1 calc R U . . .
C28 C 0.4169(2) 0.8238(8) 0.4681(8) 0.038(2) Uani 1 1 d . . . . .
H28 H 0.412154 0.772024 0.514141 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4146(3) 0.7650(9) 0.3805(8) 0.052(3) Uani 1 1 d . . . . .
H29A H 0.418533 0.813020 0.332733 0.078 Uiso 1 1 calc R U . . .
H29B H 0.395885 0.737419 0.373920 0.078 Uiso 1 1 calc R U . . .
H29C H 0.427792 0.707562 0.379453 0.078 Uiso 1 1 calc R U . . .
C30 C 0.4466(3) 0.8583(10) 0.4862(11) 0.062(4) Uani 1 1 d . . . . .
H30A H 0.458948 0.798494 0.480390 0.093 Uiso 1 1 calc R U . . .
H30B H 0.447837 0.886056 0.545274 0.093 Uiso 1 1 calc R U . . .
H30C H 0.451902 0.912245 0.444645 0.093 Uiso 1 1 calc R U . . .
C31 C 0.39709(19) 0.9976(6) 0.5755(6) 0.0218(17) Uani 1 1 d . . . . .
H31 H 0.416287 1.025490 0.573962 0.026 Uiso 1 1 calc R U . . .
C32 C 0.3943(3) 0.9227(8) 0.6531(6) 0.035(2) Uani 1 1 d . . . . .
H32A H 0.375973 0.890927 0.652535 0.053 Uiso 1 1 calc R U . . .
H32B H 0.396789 0.961512 0.707284 0.053 Uiso 1 1 calc R U . . .
H32C H 0.408320 0.868267 0.648969 0.053 Uiso 1 1 calc R U . . .
C33 C 0.3770(2) 1.0885(7) 0.5822(6) 0.028(2) Uani 1 1 d . . . . .
H33A H 0.379512 1.135093 0.532601 0.042 Uiso 1 1 calc R U . . .
H33B H 0.380404 1.126818 0.636098 0.042 Uiso 1 1 calc R U . . .
H33C H 0.358074 1.061929 0.582385 0.042 Uiso 1 1 calc R U . . .
Br3 Br 0.68344(4) 0.62673(15) 0.38940(11) 0.0172(4) Uani 0.835(10) 1 d D U P B 1
Br4 Br 0.64784(4) 0.82253(19) 0.53466(13) 0.0163(4) Uani 0.835(10) 1 d D U P B 1
Cu3 Cu 0.65278(3) 0.6346(2) 0.51686(12) 0.0157(3) Uani 0.835(10) 1 d D U P B 1
Cu4 Cu 0.69136(4) 0.79595(17) 0.45486(17) 0.0144(4) Uani 0.835(10) 1 d D U P B 1
Br3B Br 0.6786(4) 0.6555(15) 0.3902(8) 0.051(3) Uani 0.165(10) 1 d D U P B 2
Br4B Br 0.6477(3) 0.8526(11) 0.5447(10) 0.036(2) Uani 0.165(10) 1 d D U P B 2
Cu3B Cu 0.6525(2) 0.6629(10) 0.5265(7) 0.0157(3) Uani 0.165(10) 1 d D U P B 2
Cu4B Cu 0.6890(3) 0.8252(14) 0.4557(12) 0.042(3) Uani 0.165(10) 1 d D U P B 2
P3 P 0.64736(5) 0.50533(16) 0.60592(14) 0.0189(4) Uani 1 1 d . . . . .
P4 P 0.73143(5) 0.86644(17) 0.48134(14) 0.0179(4) Uani 1 1 d . . . . .
N41 N 0.59883(14) 0.4943(5) 0.5132(5) 0.0227(15) Uani 1 1 d . . . . .
N42 N 0.60780(15) 0.5779(6) 0.4601(6) 0.0290(18) Uani 1 1 d . . . . .
C42 C 0.61294(18) 0.4591(7) 0.5851(6) 0.0234(17) Uani 1 1 d . . . . .
C43 C 0.5963(2) 0.3886(6) 0.6258(7) 0.027(2) Uani 1 1 d . . . . .
H43 H 0.600409 0.352188 0.677849 0.032 Uiso 1 1 calc R U . . .
C44 C 0.57160(19) 0.3795(7) 0.5762(7) 0.032(2) Uani 1 1 d . . . . .
H44 H 0.556423 0.335737 0.589412 0.038 Uiso 1 1 calc R U . . .
C45 C 0.57355(19) 0.4441(6) 0.5071(7) 0.029(2) Uani 1 1 d . . . . .
H45 H 0.560191 0.453342 0.462797 0.035 Uiso 1 1 calc R U . . .
C46 C 0.5886(2) 0.6652(7) 0.4737(11) 0.052(4) Uani 1 1 d . . . . .
H46A H 0.594453 0.724740 0.438617 0.078 Uiso 1 1 calc R U . . .
H46B H 0.588606 0.684756 0.535136 0.078 Uiso 1 1 calc R U . . .
H46C H 0.570042 0.644046 0.456459 0.078 Uiso 1 1 calc R U . . .
C47 C 0.6099(2) 0.5459(10) 0.3704(7) 0.044(3) Uani 1 1 d . . . . .
H47A H 0.591461 0.533066 0.347119 0.065 Uiso 1 1 calc R U . . .
H47B H 0.620849 0.482103 0.366602 0.065 Uiso 1 1 calc R U . . .
H47C H 0.618839 0.601017 0.336676 0.065 Uiso 1 1 calc R U . . .
C48 C 0.6482(2) 0.5239(8) 0.7234(6) 0.029(2) Uani 1 1 d . . . . .
H48 H 0.643310 0.457060 0.752689 0.035 Uiso 1 1 calc R U . . .
C49 C 0.6274(3) 0.6083(9) 0.7496(7) 0.040(3) Uani 1 1 d . . . . .
H49A H 0.631427 0.672722 0.718189 0.060 Uiso 1 1 calc R U . . .
H49B H 0.628596 0.620883 0.812099 0.060 Uiso 1 1 calc R U . . .
H49C H 0.608729 0.584877 0.735003 0.060 Uiso 1 1 calc R U . . .
C50 C 0.6773(3) 0.5566(12) 0.7515(7) 0.053(4) Uani 1 1 d . . . . .
H50A H 0.682006 0.623123 0.724258 0.080 Uiso 1 1 calc R U . . .
H50B H 0.690549 0.503436 0.733340 0.080 Uiso 1 1 calc R U . . .
H50C H 0.677878 0.564083 0.814670 0.080 Uiso 1 1 calc R U . . .
C51 C 0.6693(2) 0.3912(7) 0.5829(6) 0.0266(19) Uani 1 1 d . . . . .
H51 H 0.688752 0.412144 0.594538 0.032 Uiso 1 1 calc R U . . .
C52 C 0.6636(3) 0.2946(9) 0.6364(7) 0.046(3) Uani 1 1 d . . . . .
H52A H 0.644253 0.274503 0.629536 0.069 Uiso 1 1 calc R U . . .
H52B H 0.667355 0.309120 0.697584 0.069 Uiso 1 1 calc R U . . .
H52C H 0.675428 0.237745 0.616482 0.069 Uiso 1 1 calc R U . . .
C53 C 0.6671(2) 0.3658(7) 0.4859(6) 0.0264(19) Uani 1 1 d . . . . .
H53A H 0.670884 0.428642 0.451918 0.040 Uiso 1 1 calc R U . . .
H53B H 0.648538 0.340775 0.472836 0.040 Uiso 1 1 calc R U . . .
H53C H 0.680552 0.311899 0.470959 0.040 Uiso 1 1 calc R U . . .
N61 N 0.71794(14) 0.9728(6) 0.3315(4) 0.0180(13) Uani 1 1 d . . . . .
N62 N 0.69269(15) 0.9146(5) 0.3274(5) 0.0187(14) Uani 1 1 d . . . . .
C62 C 0.73696(16) 0.9595(6) 0.3969(5) 0.0165(14) Uani 1 1 d . . . . .
C63 C 0.75678(18) 1.0351(6) 0.3818(6) 0.0209(16) Uani 1 1 d . . . . .
H63 H 0.772547 1.047566 0.416709 0.025 Uiso 1 1 calc R U . . .
C64 C 0.7496(2) 1.0902(7) 0.3061(6) 0.0253(17) Uani 1 1 d . . . . .
H64 H 0.759604 1.145828 0.280693 0.030 Uiso 1 1 calc R U . . .
C65 C 0.7255(2) 1.0487(6) 0.2762(6) 0.0226(17) Uani 1 1 d . . . . .
H65 H 0.715924 1.069466 0.225440 0.027 Uiso 1 1 calc R U . . .
C66 C 0.6911(2) 0.8555(8) 0.2459(6) 0.029(2) Uani 1 1 d . . . . .
H66A H 0.690473 0.903832 0.196841 0.043 Uiso 1 1 calc R U . . .
H66B H 0.674517 0.812354 0.246026 0.043 Uiso 1 1 calc R U . . .
H66C H 0.707386 0.810833 0.240561 0.043 Uiso 1 1 calc R U . . .
C67 C 0.66947(19) 0.9872(8) 0.3362(7) 0.030(2) Uani 1 1 d . . . . .
H67A H 0.670215 1.038738 0.289393 0.046 Uiso 1 1 calc R U . . .
H67B H 0.670604 1.022691 0.392284 0.046 Uiso 1 1 calc R U . . .
H67C H 0.652134 0.948592 0.332620 0.046 Uiso 1 1 calc R U . . .
C68 C 0.76159(18) 0.7789(7) 0.4757(6) 0.0233(17) Uani 1 1 d . . . . .
H68 H 0.758362 0.722386 0.519083 0.028 Uiso 1 1 calc R U . . .
C69 C 0.7890(2) 0.8286(8) 0.4988(7) 0.033(2) Uani 1 1 d . . . . .
H69A H 0.803638 0.776433 0.494701 0.049 Uiso 1 1 calc R U . . .
H69B H 0.788192 0.855677 0.558189 0.049 Uiso 1 1 calc R U . . .
H69C H 0.792841 0.885714 0.458564 0.049 Uiso 1 1 calc R U . . .
C70 C 0.7627(2) 0.7263(8) 0.3861(7) 0.035(2) Uani 1 1 d . . . . .
H70A H 0.765024 0.779337 0.341090 0.052 Uiso 1 1 calc R U . . .
H70B H 0.745500 0.688272 0.375925 0.052 Uiso 1 1 calc R U . . .
H70C H 0.778193 0.677663 0.384181 0.052 Uiso 1 1 calc R U . . .
C71 C 0.73528(18) 0.9428(7) 0.5829(5) 0.0210(17) Uani 1 1 d . . . . .
H71 H 0.753917 0.975649 0.584149 0.025 Uiso 1 1 calc R U . . .
C72 C 0.7323(2) 0.8697(7) 0.6601(5) 0.0248(18) Uani 1 1 d . . . . .
H72A H 0.714621 0.833282 0.656471 0.037 Uiso 1 1 calc R U . . .
H72B H 0.733031 0.909983 0.713996 0.037 Uiso 1 1 calc R U . . .
H72C H 0.747301 0.818827 0.659533 0.037 Uiso 1 1 calc R U . . .
C73 C 0.7131(2) 1.0283(7) 0.5843(6) 0.0269(19) Uani 1 1 d . . . . .
H73A H 0.715079 1.072460 0.532865 0.040 Uiso 1 1 calc R U . . .
H73B H 0.715313 1.070801 0.636618 0.040 Uiso 1 1 calc R U . . .
H73C H 0.694829 0.996223 0.584359 0.040 Uiso 1 1 calc R U . . .
Br5 Br 0.51184(2) 0.32969(6) 0.39442(6) 0.01904(16) Uani 1 1 d . . . . .
Br6 Br 0.48267(2) 0.13632(6) 0.54836(6) 0.02071(16) Uani 1 1 d . . . . .
Cu5 Cu 0.52357(2) 0.16085(7) 0.45583(7) 0.01635(19) Uani 1 1 d . . . . .
Cu6 Cu 0.48893(2) 0.32423(8) 0.53688(7) 0.0198(2) Uani 1 1 d . . . . .
P5 P 0.56360(4) 0.08587(15) 0.47368(13) 0.0134(4) Uani 1 1 d . . . . .
P6 P 0.49133(5) 0.45081(16) 0.63181(14) 0.0189(4) Uani 1 1 d . . . . .
N81 N 0.54708(14) -0.0140(5) 0.3229(4) 0.0168(13) Uani 1 1 d . . . . .
N82 N 0.52285(15) 0.0464(6) 0.3230(5) 0.0211(14) Uani 1 1 d . . . . .
C82 C 0.56635(16) -0.0100(5) 0.3882(5) 0.0163(14) Uani 1 1 d . . . . .
C83 C 0.58601(17) -0.0852(6) 0.3707(5) 0.0176(15) Uani 1 1 d . . . . .
H83 H 0.601927 -0.100029 0.404164 0.021 Uiso 1 1 calc R U . . .
C84 C 0.57787(19) -0.1355(6) 0.2937(6) 0.0231(18) Uani 1 1 d . . . . .
H84 H 0.587340 -0.191150 0.266365 0.028 Uiso 1 1 calc R U . . .
C85 C 0.55417(18) -0.0909(6) 0.2652(5) 0.0195(16) Uani 1 1 d . . . . .
H85 H 0.544271 -0.109644 0.214462 0.023 Uiso 1 1 calc R U . . .
C86 C 0.4986(2) -0.0200(8) 0.3287(8) 0.035(2) Uani 1 1 d . . . . .
H86A H 0.482068 0.023367 0.332613 0.053 Uiso 1 1 calc R U . . .
H86B H 0.499947 -0.064038 0.380355 0.053 Uiso 1 1 calc R U . . .
H86C H 0.497482 -0.063946 0.276881 0.053 Uiso 1 1 calc R U . . .
C87 C 0.5216(2) 0.1087(7) 0.2426(6) 0.032(2) Uani 1 1 d . . . . .
H87A H 0.520768 0.062075 0.192380 0.048 Uiso 1 1 calc R U . . .
H87B H 0.538113 0.152318 0.238373 0.048 Uiso 1 1 calc R U . . .
H87C H 0.505239 0.152967 0.243636 0.048 Uiso 1 1 calc R U . . .
C88 C 0.59421(17) 0.1691(6) 0.4594(6) 0.0223(16) Uani 1 1 d . . . . .
H88 H 0.593868 0.222270 0.506693 0.027 Uiso 1 1 calc R U . . .
C89 C 0.5913(2) 0.2274(8) 0.3732(7) 0.033(2) Uani 1 1 d . . . . .
H89A H 0.593154 0.178236 0.325048 0.049 Uiso 1 1 calc R U . . .
H89B H 0.605723 0.280476 0.368980 0.049 Uiso 1 1 calc R U . . .
H89C H 0.573221 0.260850 0.370587 0.049 Uiso 1 1 calc R U . . .
C90 C 0.62156(19) 0.1116(8) 0.4662(10) 0.045(3) Uani 1 1 d . . . . .
H90A H 0.622668 0.058988 0.420357 0.068 Uiso 1 1 calc R U . . .
H90B H 0.622863 0.077709 0.522940 0.068 Uiso 1 1 calc R U . . .
H90C H 0.636719 0.161211 0.459603 0.068 Uiso 1 1 calc R U . . .
C91 C 0.56919(18) 0.0117(6) 0.5743(5) 0.0193(16) Uani 1 1 d . . . . .
H91 H 0.587626 -0.022603 0.571150 0.023 Uiso 1 1 calc R U . . .
C92 C 0.5473(2) -0.0721(7) 0.5829(6) 0.028(2) Uani 1 1 d . . . . .
H92A H 0.529037 -0.040573 0.577631 0.042 Uiso 1 1 calc R U . . .
H92B H 0.548988 -0.105857 0.639670 0.042 Uiso 1 1 calc R U . . .
H92C H 0.549788 -0.124018 0.537047 0.042 Uiso 1 1 calc R U . . .
C93 C 0.5691(2) 0.0869(7) 0.6516(6) 0.029(2) Uani 1 1 d . . . . .
H93A H 0.582996 0.140837 0.642643 0.043 Uiso 1 1 calc R U . . .
H93B H 0.573193 0.048478 0.704946 0.043 Uiso 1 1 calc R U . . .
H93C H 0.550881 0.119303 0.656650 0.043 Uiso 1 1 calc R U . . .
N101 N 0.43890(15) 0.4833(6) 0.5643(5) 0.0256(16) Uani 1 1 d . . . . .
N102 N 0.44286(16) 0.3935(6) 0.5085(5) 0.0260(16) Uani 1 1 d . . . . .
C102 C 0.45783(18) 0.5091(7) 0.6281(6) 0.0227(17) Uani 1 1 d . . . . .
C103 C 0.4456(2) 0.5891(8) 0.6761(7) 0.031(2) Uani 1 1 d . . . . .
H103 H 0.453308 0.624037 0.724633 0.037 Uiso 1 1 calc R U . . .
C104 C 0.4196(2) 0.6078(7) 0.6388(7) 0.032(2) Uani 1 1 d . . . . .
H104 H 0.406728 0.658385 0.658222 0.039 Uiso 1 1 calc R U . . .
C105 C 0.4157(2) 0.5421(8) 0.5703(8) 0.035(2) Uani 1 1 d . . . . .
H105 H 0.399944 0.538208 0.534067 0.042 Uiso 1 1 calc R U . . .
C106 C 0.4402(2) 0.4275(9) 0.4188(7) 0.038(3) Uani 1 1 d . . . . .
H10D H 0.454561 0.478882 0.405943 0.057 Uiso 1 1 calc R U . . .
H10E H 0.422095 0.458953 0.410090 0.057 Uiso 1 1 calc R U . . .
H10F H 0.442322 0.367578 0.380146 0.057 Uiso 1 1 calc R U . . .
C107 C 0.4225(2) 0.3133(8) 0.5329(9) 0.042(3) Uani 1 1 d . . . . .
H10G H 0.403967 0.338074 0.519073 0.063 Uiso 1 1 calc R U . . .
H10H H 0.423832 0.299350 0.595252 0.063 Uiso 1 1 calc R U . . .
H10I H 0.426254 0.249214 0.500588 0.063 Uiso 1 1 calc R U . . .
C108 C 0.4960(2) 0.4215(7) 0.7482(6) 0.0255(19) Uani 1 1 d . . . . .
H108 H 0.493921 0.486780 0.782857 0.031 Uiso 1 1 calc R U . . .
C109 C 0.4732(3) 0.3433(8) 0.7740(7) 0.037(3) Uani 1 1 d . . . . .
H10J H 0.455101 0.374739 0.764109 0.056 Uiso 1 1 calc R U . . .
H10K H 0.475107 0.325449 0.835529 0.056 Uiso 1 1 calc R U . . .
H10L H 0.474944 0.280170 0.738878 0.056 Uiso 1 1 calc R U . . .
C110 C 0.5243(2) 0.3754(8) 0.7632(7) 0.035(2) Uani 1 1 d . . . . .
H11A H 0.526713 0.314199 0.726184 0.053 Uiso 1 1 calc R U . . .
H11B H 0.526120 0.355023 0.824189 0.053 Uiso 1 1 calc R U . . .
H11C H 0.538366 0.427307 0.749059 0.053 Uiso 1 1 calc R U . . .
C111 C 0.5148(2) 0.5583(7) 0.6051(6) 0.0262(18) Uani 1 1 d . . . . .
H111 H 0.533719 0.528278 0.600659 0.031 Uiso 1 1 calc R U . . .
C112 C 0.5161(3) 0.6481(8) 0.6706(7) 0.039(3) Uani 1 1 d . . . . .
H11D H 0.530711 0.696583 0.653591 0.059 Uiso 1 1 calc R U . . .
H11E H 0.520090 0.620312 0.728434 0.059 Uiso 1 1 calc R U . . .
H11F H 0.498445 0.684615 0.671539 0.059 Uiso 1 1 calc R U . . .
C113 C 0.5073(2) 0.6017(7) 0.5150(6) 0.0272(19) Uani 1 1 d . . . . .
H11G H 0.521149 0.652831 0.497214 0.041 Uiso 1 1 calc R U . . .
H11H H 0.489218 0.635282 0.517735 0.041 Uiso 1 1 calc R U . . .
H11I H 0.506761 0.544783 0.472852 0.041 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
Cu1 Br1 Cu2 71.87(8) . . ?
Cu2 Br2 Cu1 73.35(8) . . ?
P1 Cu1 Br2 129.67(13) . . ?
P1 Cu1 N2 82.6(2) . . ?
Br2 Cu1 N2 99.6(3) . . ?
P1 Cu1 Br1 125.73(17) . . ?
Br2 Cu1 Br1 99.50(10) . . ?
N2 Cu1 Br1 114.0(2) . . ?
P1 Cu1 Cu2 137.55(16) . . ?
Br2 Cu1 Cu2 53.31(7) . . ?
N2 Cu1 Cu2 139.3(2) . . ?
Br1 Cu1 Cu2 54.08(7) . . ?
P2 Cu2 Br2 130.47(13) . . ?
P2 Cu2 Br1 124.91(16) . . ?
Br2 Cu2 Br1 99.50(10) . . ?
P2 Cu2 N22 78.35(19) . . ?
Br2 Cu2 N22 97.0(2) . . ?
Br1 Cu2 N22 122.3(2) . . ?
P2 Cu2 Cu1 137.50(15) . . ?
Br2 Cu2 Cu1 53.35(7) . . ?
Br1 Cu2 Cu1 54.05(7) . . ?
N22 Cu2 Cu1 142.3(2) . . ?
Cu2B Br1B Cu1B 72.6(3) . . ?
Cu2B Br2B Cu1B 74.2(3) . . ?
P1 Cu1B Br2B 128.8(5) . . ?
P1 Cu1B Br1B 125.0(7) . . ?
Br2B Cu1B Br1B 100.8(4) . . ?
P1 Cu1B N2 82.9(4) . . ?
Br2B Cu1B N2 109.8(7) . . ?
Br1B Cu1B N2 103.3(6) . . ?
P1 Cu1B Cu2B 140.9(8) . . ?
Br2B Cu1B Cu2B 52.4(3) . . ?
Br1B Cu1B Cu2B 53.7(3) . . ?
N2 Cu1B Cu2B 136.0(6) . . ?
P2 Cu2B Br2B 130.0(5) . . ?
P2 Cu2B Br1B 125.5(6) . . ?
Br2B Cu2B Br1B 101.6(4) . . ?
P2 Cu2B N22 77.1(4) . . ?
Br2B Cu2B N22 103.7(6) . . ?
Br1B Cu2B N22 109.9(7) . . ?
P2 Cu2B Cu1B 145.9(7) . . ?
Br2B Cu2B Cu1B 53.4(3) . . ?
Br1B Cu2B Cu1B 53.7(3) . . ?
N22 Cu2B Cu1B 137.0(6) . . ?
C2 P1 C8 103.1(4) . . ?
C2 P1 C11 105.4(4) . . ?
C8 P1 C11 105.6(4) . . ?
C2 P1 Cu1B 110.0(5) . . ?
C8 P1 Cu1B 121.6(5) . . ?
C11 P1 Cu1B 109.9(5) . . ?
C2 P1 Cu1 105.1(3) . . ?
C8 P1 Cu1 118.0(3) . . ?
C11 P1 Cu1 118.0(3) . . ?
C22 P2 C28 105.4(4) . . ?
C22 P2 C31 103.1(4) . . ?
C28 P2 C31 106.0(5) . . ?
C22 P2 Cu2B 115.9(5) . . ?
C28 P2 Cu2B 105.2(6) . . ?
C31 P2 Cu2B 120.0(5) . . ?
C22 P2 Cu2 110.0(3) . . ?
C28 P2 Cu2 114.8(4) . . ?
C31 P2 Cu2 116.4(3) . . ?
C5 N1 C2 110.1(8) . . ?
C5 N1 N2 126.3(8) . . ?
C2 N1 N2 123.0(7) . . ?
N1 N2 C6 108.7(8) . . ?
N1 N2 C7 109.3(8) . . ?
C6 N2 C7 112.7(9) . . ?
N1 N2 Cu1 108.6(5) . . ?
C6 N2 Cu1 113.2(7) . . ?
C7 N2 Cu1 104.1(6) . . ?
N1 N2 Cu1B 103.7(6) . . ?
C6 N2 Cu1B 110.5(7) . . ?
C7 N2 Cu1B 111.4(7) . . ?
C3 C2 N1 106.6(8) . . ?
C3 C2 P1 133.3(8) . . ?
N1 C2 P1 120.1(6) . . ?
C2 C3 C4 108.3(9) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
C5 C4 C3 107.5(8) . . ?
C5 C4 H4 126.3 . . ?
C3 C4 H4 126.3 . . ?
N1 C5 C4 107.6(8) . . ?
N1 C5 H5 126.2 . . ?
C4 C5 H5 126.2 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C9 111.2(9) . . ?
C10 C8 P1 110.0(6) . . ?
C9 C8 P1 108.1(6) . . ?
C10 C8 H8 109.2 . . ?
C9 C8 H8 109.2 . . ?
P1 C8 H8 109.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 110.2(8) . . ?
C12 C11 P1 115.7(6) . . ?
C13 C11 P1 109.0(6) . . ?
C12 C11 H11 107.2 . . ?
C13 C11 H11 107.2 . . ?
P1 C11 H11 107.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C25 N21 C22 109.7(7) . . ?
C25 N21 N22 126.5(8) . . ?
C22 N21 N22 123.6(7) . . ?
N21 N22 C27 109.0(7) . . ?
N21 N22 C26 109.8(8) . . ?
C27 N22 C26 112.6(9) . . ?
N21 N22 Cu2 107.6(5) . . ?
C27 N22 Cu2 109.2(6) . . ?
C26 N22 Cu2 108.5(8) . . ?
N21 N22 Cu2B 102.7(6) . . ?
C27 N22 Cu2B 106.2(7) . . ?
C26 N22 Cu2B 115.9(8) . . ?
N21 C22 C23 107.1(7) . . ?
N21 C22 P2 120.3(6) . . ?
C23 C22 P2 132.5(7) . . ?
C22 C23 C24 107.9(8) . . ?
C22 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
C25 C24 C23 107.4(8) . . ?
C25 C24 H24 126.3 . . ?
C23 C24 H24 126.3 . . ?
N21 C25 C24 107.9(8) . . ?
N21 C25 H25 126.1 . . ?
C24 C25 H25 126.1 . . ?
N22 C26 H26A 109.5 . . ?
N22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N22 C27 H27A 109.5 . . ?
N22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 111.6(11) . . ?
C30 C28 P2 116.3(8) . . ?
C29 C28 P2 109.8(8) . . ?
C30 C28 H28 106.2 . . ?
C29 C28 H28 106.2 . . ?
P2 C28 H28 106.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 111.6(8) . . ?
C33 C31 P2 109.2(6) . . ?
C32 C31 P2 109.3(6) . . ?
C33 C31 H31 108.9 . . ?
C32 C31 H31 108.9 . . ?
P2 C31 H31 108.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cu4 Br3 Cu3 74.23(7) . . ?
Cu3 Br4 Cu4 73.93(6) . . ?
P3 Cu3 Br4 132.35(13) . . ?
P3 Cu3 N42 83.7(2) . . ?
Br4 Cu3 N42 104.2(2) . . ?
P3 Cu3 Br3 123.05(12) . . ?
Br4 Cu3 Br3 100.90(7) . . ?
N42 Cu3 Br3 103.9(2) . . ?
P3 Cu3 Cu4 144.95(11) . . ?
Br4 Cu3 Cu4 53.46(5) . . ?
N42 Cu3 Cu4 131.0(2) . . ?
Br3 Cu3 Cu4 52.27(5) . . ?
P4 Cu4 Br3 126.15(10) . . ?
P4 Cu4 Br4 127.75(12) . . ?
Br3 Cu4 Br4 101.25(7) . . ?
P4 Cu4 N62 82.54(19) . . ?
Br3 Cu4 N62 103.01(19) . . ?
Br4 Cu4 N62 109.31(19) . . ?
P4 Cu4 Cu3 142.72(14) . . ?
Br3 Cu4 Cu3 53.49(6) . . ?
Br4 Cu4 Cu3 52.62(5) . . ?
N62 Cu4 Cu3 134.61(19) . . ?
Cu3B Br3B Cu4B 73.7(3) . . ?
Cu4B Br4B Cu3B 73.5(3) . . ?
P3 Cu3B Br3B 117.5(4) . . ?
P3 Cu3B Br4B 140.6(5) . . ?
Br3B Cu3B Br4B 100.7(4) . . ?
P3 Cu3B N42 76.1(4) . . ?
Br3B Cu3B N42 94.5(6) . . ?
Br4B Cu3B N42 112.0(6) . . ?
P3 Cu3B Cu4B 148.9(6) . . ?
Br3B Cu3B Cu4B 53.2(3) . . ?
Br4B Cu3B Cu4B 53.1(3) . . ?
N42 Cu3B Cu4B 130.2(6) . . ?
P4 Cu4B N62 87.7(4) . . ?
P4 Cu4B Br4B 129.9(8) . . ?
N62 Cu4B Br4B 118.3(10) . . ?
P4 Cu4B Br3B 119.1(7) . . ?
N62 Cu4B Br3B 96.1(7) . . ?
Br4B Cu4B Br3B 101.0(4) . . ?
P4 Cu4B Cu3B 132.7(9) . . ?
N62 Cu4B Cu3B 136.2(8) . . ?
Br4B Cu4B Cu3B 53.4(3) . . ?
Br3B Cu4B Cu3B 53.2(3) . . ?
C42 P3 C48 104.0(5) . . ?
C42 P3 C51 103.8(4) . . ?
C48 P3 C51 106.3(4) . . ?
C42 P3 Cu3 104.6(3) . . ?
C48 P3 Cu3 121.6(4) . . ?
C51 P3 Cu3 114.6(3) . . ?
C42 P3 Cu3B 106.6(4) . . ?
C48 P3 Cu3B 113.3(5) . . ?
C51 P3 Cu3B 121.1(4) . . ?
C62 P4 C68 104.7(4) . . ?
C62 P4 C71 104.2(4) . . ?
C68 P4 C71 106.3(4) . . ?
C62 P4 Cu4B 100.0(6) . . ?
C68 P4 Cu4B 126.7(6) . . ?
C71 P4 Cu4B 112.3(5) . . ?
C62 P4 Cu4 106.0(3) . . ?
C68 P4 Cu4 116.4(3) . . ?
C71 P4 Cu4 117.8(3) . . ?
C42 N41 C45 109.9(8) . . ?
C42 N41 N42 123.9(7) . . ?
C45 N41 N42 125.7(8) . . ?
N41 N42 C47 110.9(8) . . ?
N41 N42 C46 107.5(8) . . ?
C47 N42 C46 113.4(9) . . ?
N41 N42 Cu3 107.0(5) . . ?
C47 N42 Cu3 111.1(6) . . ?
C46 N42 Cu3 106.6(6) . . ?
N41 N42 Cu3B 110.1(6) . . ?
C47 N42 Cu3B 115.5(7) . . ?
C46 N42 Cu3B 98.7(7) . . ?
C43 C42 N41 107.0(8) . . ?
C43 C42 P3 133.2(8) . . ?
N41 C42 P3 119.7(6) . . ?
C42 C43 C44 107.8(9) . . ?
C42 C43 H43 126.1 . . ?
C44 C43 H43 126.1 . . ?
C45 C44 C43 108.2(8) . . ?
C45 C44 H44 125.9 . . ?
C43 C44 H44 125.9 . . ?
C44 C45 N41 107.1(9) . . ?
C44 C45 H45 126.5 . . ?
N41 C45 H45 126.5 . . ?
N42 C46 H46A 109.5 . . ?
N42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N42 C47 H47A 109.5 . . ?
N42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C49 109.9(10) . . ?
C50 C48 P3 109.7(7) . . ?
C49 C48 P3 109.6(7) . . ?
C50 C48 H48 109.2 . . ?
C49 C48 H48 109.2 . . ?
P3 C48 H48 109.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C53 110.1(9) . . ?
C52 C51 P3 116.1(7) . . ?
C53 C51 P3 108.4(6) . . ?
C52 C51 H51 107.3 . . ?
C53 C51 H51 107.3 . . ?
P3 C51 H51 107.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C65 N61 C62 111.6(7) . . ?
C65 N61 N62 125.7(7) . . ?
C62 N61 N62 122.6(7) . . ?
N61 N62 C67 108.7(7) . . ?
N61 N62 C66 110.5(7) . . ?
C67 N62 C66 111.5(7) . . ?
N61 N62 Cu4B 106.9(6) . . ?
C67 N62 Cu4B 100.3(7) . . ?
C66 N62 Cu4B 118.3(7) . . ?
N61 N62 Cu4 107.9(5) . . ?
C67 N62 Cu4 107.3(6) . . ?
C66 N62 Cu4 110.9(5) . . ?
N61 C62 C63 104.8(7) . . ?
N61 C62 P4 121.0(6) . . ?
C63 C62 P4 134.0(7) . . ?
C62 C63 C64 108.6(8) . . ?
C62 C63 H63 125.7 . . ?
C64 C63 H63 125.7 . . ?
C65 C64 C63 107.2(8) . . ?
C65 C64 H64 126.4 . . ?
C63 C64 H64 126.4 . . ?
N61 C65 C64 107.7(8) . . ?
N61 C65 H65 126.2 . . ?
C64 C65 H65 126.2 . . ?
N62 C66 H66A 109.5 . . ?
N62 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N62 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N62 C67 H67A 109.5 . . ?
N62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C70 111.4(8) . . ?
C69 C68 P4 115.3(6) . . ?
C70 C68 P4 109.7(6) . . ?
C69 C68 H68 106.6 . . ?
C70 C68 H68 106.6 . . ?
P4 C68 H68 106.6 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C73 111.2(7) . . ?
C72 C71 P4 108.9(6) . . ?
C73 C71 P4 108.6(6) . . ?
C72 C71 H71 109.4 . . ?
C73 C71 H71 109.4 . . ?
P4 C71 H71 109.4 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Cu5 Br5 Cu6 74.56(4) . . ?
Cu6 Br6 Cu5 74.40(4) . . ?
P5 Cu5 Br5 130.50(7) . . ?
P5 Cu5 Br6 125.96(7) . . ?
Br5 Cu5 Br6 98.64(4) . . ?
P5 Cu5 N82 81.81(17) . . ?
Br5 Cu5 N82 101.58(17) . . ?
Br6 Cu5 N82 112.58(17) . . ?
P5 Cu5 Cu6 139.73(7) . . ?
Br5 Cu5 Cu6 53.15(3) . . ?
Br6 Cu5 Cu6 52.40(3) . . ?
N82 Cu5 Cu6 138.33(17) . . ?
P6 Cu6 Br6 133.86(8) . . ?
P6 Cu6 N102 84.1(2) . . ?
Br6 Cu6 N102 105.00(18) . . ?
P6 Cu6 Br5 123.38(7) . . ?
Br6 Cu6 Br5 98.58(4) . . ?
N102 Cu6 Br5 104.1(2) . . ?
P6 Cu6 Cu5 140.93(8) . . ?
Br6 Cu6 Cu5 53.20(3) . . ?
N102 Cu6 Cu5 134.50(19) . . ?
Br5 Cu6 Cu5 52.29(3) . . ?
C82 P5 C91 104.5(4) . . ?
C82 P5 C88 104.4(4) . . ?
C91 P5 C88 106.4(4) . . ?
C82 P5 Cu5 105.9(3) . . ?
C91 P5 Cu5 117.7(3) . . ?
C88 P5 Cu5 116.5(3) . . ?
C102 P6 C111 104.0(4) . . ?
C102 P6 C108 103.1(4) . . ?
C111 P6 C108 107.2(4) . . ?
C102 P6 Cu6 103.9(3) . . ?
C111 P6 Cu6 116.2(3) . . ?
C108 P6 Cu6 120.3(3) . . ?
C85 N81 C82 109.2(7) . . ?
C85 N81 N82 127.3(7) . . ?
C82 N81 N82 123.2(7) . . ?
N81 N82 C86 110.6(7) . . ?
N81 N82 C87 109.4(7) . . ?
C86 N82 C87 109.6(8) . . ?
N81 N82 Cu5 108.0(5) . . ?
C86 N82 Cu5 107.7(6) . . ?
C87 N82 Cu5 111.5(5) . . ?
N81 C82 C83 107.5(7) . . ?
N81 C82 P5 120.5(6) . . ?
C83 C82 P5 131.9(7) . . ?
C82 C83 C84 106.9(7) . . ?
C82 C83 H83 126.5 . . ?
C84 C83 H83 126.5 . . ?
C85 C84 C83 108.5(8) . . ?
C85 C84 H84 125.8 . . ?
C83 C84 H84 125.8 . . ?
C84 C85 N81 107.8(7) . . ?
C84 C85 H85 126.1 . . ?
N81 C85 H85 126.1 . . ?
N82 C86 H86A 109.5 . . ?
N82 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
N82 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N82 C87 H87A 109.5 . . ?
N82 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
N82 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C90 C88 C89 112.1(9) . . ?
C90 C88 P5 114.4(6) . . ?
C89 C88 P5 108.2(6) . . ?
C90 C88 H88 107.2 . . ?
C89 C88 H88 107.2 . . ?
P5 C88 H88 107.2 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 C93 112.1(8) . . ?
C92 C91 P5 109.7(6) . . ?
C93 C91 P5 109.1(5) . . ?
C92 C91 H91 108.6 . . ?
C93 C91 H91 108.6 . . ?
P5 C91 H91 108.6 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C105 N101 C102 111.6(8) . . ?
C105 N101 N102 126.3(8) . . ?
C102 N101 N102 121.5(7) . . ?
N101 N102 C106 108.2(7) . . ?
N101 N102 C107 108.4(7) . . ?
C106 N102 C107 113.1(9) . . ?
N101 N102 Cu6 107.7(5) . . ?
C106 N102 Cu6 111.0(6) . . ?
C107 N102 Cu6 108.2(6) . . ?
N101 C102 C103 105.6(8) . . ?
N101 C102 P6 121.6(6) . . ?
C103 C102 P6 132.5(8) . . ?
C102 C103 C104 106.9(9) . . ?
C102 C103 H103 126.5 . . ?
C104 C103 H103 126.5 . . ?
C105 C104 C103 109.5(9) . . ?
C105 C104 H104 125.3 . . ?
C103 C104 H104 125.3 . . ?
N101 C105 C104 106.5(10) . . ?
N101 C105 H105 126.8 . . ?
C104 C105 H105 126.8 . . ?
N102 C106 H10D 109.5 . . ?
N102 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
N102 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
N102 C107 H10G 109.5 . . ?
N102 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
N102 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C110 C108 C109 110.9(8) . . ?
C110 C108 P6 109.8(6) . . ?
C109 C108 P6 107.2(7) . . ?
C110 C108 H108 109.7 . . ?
C109 C108 H108 109.7 . . ?
P6 C108 H108 109.7 . . ?
C108 C109 H10J 109.5 . . ?
C108 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C108 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 C113 109.3(8) . . ?
C112 C111 P6 116.4(7) . . ?
C113 C111 P6 109.2(7) . . ?
C112 C111 H111 107.2 . . ?
C113 C111 H111 107.2 . . ?
P6 C111 H111 107.2 . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C111 C113 H11G 109.5 . . ?
C111 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C111 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
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
Br1 Cu1 2.463(3) . ?
Br1 Cu2 2.464(3) . ?
Br2 Cu2 2.420(3) . ?
Br2 Cu1 2.422(3) . ?
Cu1 P1 2.208(3) . ?
Cu1 N2 2.457(8) . ?
Cu1 Cu2 2.892(2) . ?
Cu2 P2 2.212(3) . ?
Cu2 N22 2.672(9) . ?
Br1B Cu2B 2.462(10) . ?
Br1B Cu1B 2.462(10) . ?
Br2B Cu2B 2.401(10) . ?
Br2B Cu1B 2.430(10) . ?
Cu1B P1 2.013(13) . ?
Cu1B N2 2.599(17) . ?
Cu1B Cu2B 2.914(10) . ?
Cu2B P2 2.022(11) . ?
Cu2B N22 2.849(17) . ?
P1 C2 1.787(9) . ?
P1 C8 1.848(9) . ?
P1 C11 1.863(8) . ?
P2 C22 1.814(8) . ?
P2 C28 1.839(10) . ?
P2 C31 1.847(9) . ?
N1 C5 1.367(11) . ?
N1 C2 1.390(12) . ?
N1 N2 1.423(11) . ?
N2 C6 1.468(14) . ?
N2 C7 1.474(13) . ?
C2 C3 1.381(11) . ?
C3 C4 1.411(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(16) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.511(14) . ?
C8 C9 1.533(13) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.509(13) . ?
C11 C13 1.520(13) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N21 C25 1.375(11) . ?
N21 C22 1.379(11) . ?
N21 N22 1.423(10) . ?
N22 C27 1.469(12) . ?
N22 C26 1.480(15) . ?
C22 C23 1.385(11) . ?
C23 C24 1.413(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(14) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.537(18) . ?
C28 C29 1.552(16) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.528(13) . ?
C31 C32 1.543(12) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Br3 Cu4 2.4296(19) . ?
Br3 Cu3 2.469(2) . ?
Br4 Cu3 2.445(2) . ?
Br4 Cu4 2.4717(19) . ?
Cu3 P3 2.172(3) . ?
Cu3 N42 2.465(8) . ?
Cu3 Cu4 2.956(2) . ?
Cu4 P4 2.187(3) . ?
Cu4 N62 2.489(8) . ?
Br3B Cu3B 2.457(10) . ?
Br3B Cu4B 2.457(11) . ?
Br4B Cu4B 2.456(11) . ?
Br4B Cu3B 2.466(9) . ?
Cu3B P3 2.382(11) . ?
Cu3B N42 2.640(14) . ?
Cu3B Cu4B 2.947(10) . ?
Cu4B P4 2.168(15) . ?
Cu4B N62 2.296(19) . ?
P3 C42 1.805(9) . ?
P3 C48 1.829(10) . ?
P3 C51 1.849(9) . ?
P4 C62 1.789(8) . ?
P4 C68 1.851(9) . ?
P4 C71 1.857(8) . ?
N41 C42 1.380(12) . ?
N41 C45 1.391(11) . ?
N41 N42 1.420(10) . ?
N42 C47 1.448(15) . ?
N42 C46 1.474(13) . ?
C42 C43 1.368(12) . ?
C43 C44 1.428(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.355(15) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.536(16) . ?
C48 C49 1.540(14) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.516(14) . ?
C51 C53 1.535(13) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N61 C65 1.348(11) . ?
N61 C62 1.380(10) . ?
N61 N62 1.439(10) . ?
N62 C67 1.471(11) . ?
N62 C66 1.471(11) . ?
C62 C63 1.388(11) . ?
C63 C64 1.410(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.366(13) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.520(13) . ?
C68 C70 1.540(13) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.524(12) . ?
C71 C73 1.541(13) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
Br5 Cu5 2.4364(12) . ?
Br5 Cu6 2.4643(12) . ?
Br6 Cu6 2.4419(13) . ?
Br6 Cu5 2.4678(13) . ?
Cu5 P5 2.189(2) . ?
Cu5 N82 2.523(7) . ?
Cu5 Cu6 2.9686(14) . ?
Cu6 P6 2.193(2) . ?
Cu6 N102 2.450(7) . ?
P5 C82 1.810(8) . ?
P5 C91 1.842(8) . ?
P5 C88 1.846(8) . ?
P6 C102 1.794(9) . ?
P6 C111 1.839(9) . ?
P6 C108 1.848(9) . ?
N81 C85 1.375(10) . ?
N81 C82 1.376(10) . ?
N81 N82 1.411(10) . ?
N82 C86 1.459(11) . ?
N82 C87 1.477(11) . ?
C82 C83 1.387(11) . ?
C83 C84 1.408(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.360(13) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C90 1.525(12) . ?
C88 C89 1.533(14) . ?
C88 H88 1.0000 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.520(12) . ?
C91 C93 1.535(12) . ?
C91 H91 1.0000 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N101 C105 1.361(12) . ?
N101 C102 1.388(12) . ?
N101 N102 1.452(11) . ?
N102 C106 1.457(14) . ?
N102 C107 1.478(12) . ?
C102 C103 1.401(12) . ?
C103 C104 1.410(15) . ?
C103 H103 0.9500 . ?
C104 C105 1.365(15) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 C110 1.517(14) . ?
C108 C109 1.548(14) . ?
C108 H108 1.0000 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 C112 1.536(13) . ?
C111 C113 1.541(13) . ?
C111 H111 1.0000 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
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
C5 N1 N2 C6 -65.8(12) . . . . ?
C2 N1 N2 C6 124.1(10) . . . . ?
C5 N1 N2 C7 57.7(13) . . . . ?
C2 N1 N2 C7 -112.5(10) . . . . ?
C5 N1 N2 Cu1 170.7(8) . . . . ?
C2 N1 N2 Cu1 0.5(10) . . . . ?
C5 N1 N2 Cu1B 176.6(9) . . . . ?
C2 N1 N2 Cu1B 6.5(10) . . . . ?
C5 N1 C2 C3 1.1(10) . . . . ?
N2 N1 C2 C3 172.7(8) . . . . ?
C5 N1 C2 P1 -178.4(7) . . . . ?
N2 N1 C2 P1 -6.8(12) . . . . ?
C8 P1 C2 C3 -45.8(10) . . . . ?
C11 P1 C2 C3 64.7(10) . . . . ?
Cu1B P1 C2 C3 -176.9(9) . . . . ?
Cu1 P1 C2 C3 -169.9(8) . . . . ?
C8 P1 C2 N1 133.6(7) . . . . ?
C11 P1 C2 N1 -115.9(7) . . . . ?
Cu1B P1 C2 N1 2.5(9) . . . . ?
Cu1 P1 C2 N1 9.4(7) . . . . ?
N1 C2 C3 C4 -1.1(10) . . . . ?
P1 C2 C3 C4 178.4(7) . . . . ?
C2 C3 C4 C5 0.6(11) . . . . ?
C2 N1 C5 C4 -0.8(11) . . . . ?
N2 N1 C5 C4 -172.0(9) . . . . ?
C3 C4 C5 N1 0.1(11) . . . . ?
C2 P1 C8 C10 178.4(8) . . . . ?
C11 P1 C8 C10 68.1(8) . . . . ?
Cu1B P1 C8 C10 -57.9(10) . . . . ?
Cu1 P1 C8 C10 -66.4(8) . . . . ?
C2 P1 C8 C9 -59.9(7) . . . . ?
C11 P1 C8 C9 -170.2(6) . . . . ?
Cu1B P1 C8 C9 63.8(8) . . . . ?
Cu1 P1 C8 C9 55.3(7) . . . . ?
C2 P1 C11 C12 -53.1(8) . . . . ?
C8 P1 C11 C12 55.5(8) . . . . ?
Cu1B P1 C11 C12 -171.6(8) . . . . ?
Cu1 P1 C11 C12 -170.0(6) . . . . ?
C2 P1 C11 C13 71.7(8) . . . . ?
C8 P1 C11 C13 -179.6(7) . . . . ?
Cu1B P1 C11 C13 -46.7(9) . . . . ?
Cu1 P1 C11 C13 -45.2(8) . . . . ?
C25 N21 N22 C27 68.7(11) . . . . ?
C22 N21 N22 C27 -117.5(9) . . . . ?
C25 N21 N22 C26 -55.1(12) . . . . ?
C22 N21 N22 C26 118.8(10) . . . . ?
C25 N21 N22 Cu2 -173.0(7) . . . . ?
C22 N21 N22 Cu2 0.8(9) . . . . ?
C25 N21 N22 Cu2B -178.9(7) . . . . ?
C22 N21 N22 Cu2B -5.1(9) . . . . ?
C25 N21 C22 C23 -0.7(9) . . . . ?
N22 N21 C22 C23 -175.4(7) . . . . ?
C25 N21 C22 P2 177.0(6) . . . . ?
N22 N21 C22 P2 2.2(10) . . . . ?
C28 P2 C22 N21 119.7(7) . . . . ?
C31 P2 C22 N21 -129.3(7) . . . . ?
Cu2B P2 C22 N21 3.8(8) . . . . ?
Cu2 P2 C22 N21 -4.5(7) . . . . ?
C28 P2 C22 C23 -63.3(9) . . . . ?
C31 P2 C22 C23 47.6(9) . . . . ?
Cu2B P2 C22 C23 -179.2(8) . . . . ?
Cu2 P2 C22 C23 172.4(7) . . . . ?
N21 C22 C23 C24 0.3(9) . . . . ?
P2 C22 C23 C24 -176.9(7) . . . . ?
C22 C23 C24 C25 0.1(10) . . . . ?
C22 N21 C25 C24 0.7(10) . . . . ?
N22 N21 C25 C24 175.3(8) . . . . ?
C23 C24 C25 N21 -0.5(10) . . . . ?
C22 P2 C28 C30 61.8(10) . . . . ?
C31 P2 C28 C30 -47.1(10) . . . . ?
Cu2B P2 C28 C30 -175.2(10) . . . . ?
Cu2 P2 C28 C30 -177.1(9) . . . . ?
C22 P2 C28 C29 -66.1(9) . . . . ?
C31 P2 C28 C29 -175.0(8) . . . . ?
Cu2B P2 C28 C29 57.0(9) . . . . ?
Cu2 P2 C28 C29 55.1(9) . . . . ?
C22 P2 C31 C33 65.9(7) . . . . ?
C28 P2 C31 C33 176.4(7) . . . . ?
Cu2B P2 C31 C33 -64.9(8) . . . . ?
Cu2 P2 C31 C33 -54.6(7) . . . . ?
C22 P2 C31 C32 -171.9(7) . . . . ?
C28 P2 C31 C32 -61.3(8) . . . . ?
Cu2B P2 C31 C32 57.4(9) . . . . ?
Cu2 P2 C31 C32 67.6(7) . . . . ?
C42 N41 N42 C47 124.7(9) . . . . ?
C45 N41 N42 C47 -63.2(11) . . . . ?
C42 N41 N42 C46 -110.9(10) . . . . ?
C45 N41 N42 C46 61.3(12) . . . . ?
C42 N41 N42 Cu3 3.3(10) . . . . ?
C45 N41 N42 Cu3 175.5(7) . . . . ?
C42 N41 N42 Cu3B -4.4(10) . . . . ?
C45 N41 N42 Cu3B 167.8(7) . . . . ?
C45 N41 C42 C43 -1.6(10) . . . . ?
N42 N41 C42 C43 171.7(8) . . . . ?
C45 N41 C42 P3 176.4(6) . . . . ?
N42 N41 C42 P3 -10.3(12) . . . . ?
C48 P3 C42 C43 -42.6(10) . . . . ?
C51 P3 C42 C43 68.4(10) . . . . ?
Cu3 P3 C42 C43 -171.1(9) . . . . ?
Cu3B P3 C42 C43 -162.7(9) . . . . ?
C48 P3 C42 N41 140.0(7) . . . . ?
C51 P3 C42 N41 -109.0(7) . . . . ?
Cu3 P3 C42 N41 11.5(8) . . . . ?
Cu3B P3 C42 N41 20.0(8) . . . . ?
N41 C42 C43 C44 1.1(10) . . . . ?
P3 C42 C43 C44 -176.6(7) . . . . ?
C42 C43 C44 C45 -0.2(10) . . . . ?
C43 C44 C45 N41 -0.7(10) . . . . ?
C42 N41 C45 C44 1.4(10) . . . . ?
N42 N41 C45 C44 -171.7(8) . . . . ?
C42 P3 C48 C50 176.2(8) . . . . ?
C51 P3 C48 C50 67.0(9) . . . . ?
Cu3 P3 C48 C50 -66.5(9) . . . . ?
Cu3B P3 C48 C50 -68.4(9) . . . . ?
C42 P3 C48 C49 -63.1(8) . . . . ?
C51 P3 C48 C49 -172.3(8) . . . . ?
Cu3 P3 C48 C49 54.2(9) . . . . ?
Cu3B P3 C48 C49 52.3(9) . . . . ?
C42 P3 C51 C52 -59.1(9) . . . . ?
C48 P3 C51 C52 50.3(10) . . . . ?
Cu3 P3 C51 C52 -172.5(8) . . . . ?
Cu3B P3 C51 C52 -178.6(8) . . . . ?
C42 P3 C51 C53 65.5(8) . . . . ?
C48 P3 C51 C53 174.8(7) . . . . ?
Cu3 P3 C51 C53 -48.0(8) . . . . ?
Cu3B P3 C51 C53 -54.1(9) . . . . ?
C65 N61 N62 C67 -60.6(10) . . . . ?
C62 N61 N62 C67 116.3(9) . . . . ?
C65 N61 N62 C66 62.0(10) . . . . ?
C62 N61 N62 C66 -121.0(8) . . . . ?
C65 N61 N62 Cu4B -168.0(8) . . . . ?
C62 N61 N62 Cu4B 8.9(10) . . . . ?
C65 N61 N62 Cu4 -176.6(6) . . . . ?
C62 N61 N62 Cu4 0.3(8) . . . . ?
C65 N61 C62 C63 2.4(9) . . . . ?
N62 N61 C62 C63 -174.9(7) . . . . ?
C65 N61 C62 P4 178.1(6) . . . . ?
N62 N61 C62 P4 0.7(10) . . . . ?
C68 P4 C62 N61 122.2(7) . . . . ?
C71 P4 C62 N61 -126.4(7) . . . . ?
Cu4B P4 C62 N61 -10.2(8) . . . . ?
Cu4 P4 C62 N61 -1.4(7) . . . . ?
C68 P4 C62 C63 -63.7(9) . . . . ?
C71 P4 C62 C63 47.8(9) . . . . ?
Cu4B P4 C62 C63 164.0(10) . . . . ?
Cu4 P4 C62 C63 172.7(8) . . . . ?
N61 C62 C63 C64 -1.7(9) . . . . ?
P4 C62 C63 C64 -176.5(7) . . . . ?
C62 C63 C64 C65 0.4(10) . . . . ?
C62 N61 C65 C64 -2.2(10) . . . . ?
N62 N61 C65 C64 175.0(7) . . . . ?
C63 C64 C65 N61 1.1(10) . . . . ?
C62 P4 C68 C69 66.3(8) . . . . ?
C71 P4 C68 C69 -43.6(8) . . . . ?
Cu4B P4 C68 C69 -178.8(8) . . . . ?
Cu4 P4 C68 C69 -177.0(6) . . . . ?
C62 P4 C68 C70 -60.4(7) . . . . ?
C71 P4 C68 C70 -170.3(7) . . . . ?
Cu4B P4 C68 C70 54.4(9) . . . . ?
Cu4 P4 C68 C70 56.2(7) . . . . ?
C62 P4 C71 C72 -177.4(6) . . . . ?
C68 P4 C71 C72 -67.1(7) . . . . ?
Cu4B P4 C71 C72 75.3(8) . . . . ?
Cu4 P4 C71 C72 65.6(7) . . . . ?
C62 P4 C71 C73 61.4(7) . . . . ?
C68 P4 C71 C73 171.7(6) . . . . ?
Cu4B P4 C71 C73 -45.9(9) . . . . ?
Cu4 P4 C71 C73 -55.6(7) . . . . ?
C85 N81 N82 C86 58.1(11) . . . . ?
C82 N81 N82 C86 -115.3(9) . . . . ?
C85 N81 N82 C87 -62.7(10) . . . . ?
C82 N81 N82 C87 123.8(8) . . . . ?
C85 N81 N82 Cu5 175.8(6) . . . . ?
C82 N81 N82 Cu5 2.3(9) . . . . ?
C85 N81 C82 C83 0.5(9) . . . . ?
N82 N81 C82 C83 175.0(7) . . . . ?
C85 N81 C82 P5 178.3(6) . . . . ?
N82 N81 C82 P5 -7.2(10) . . . . ?
C91 P5 C82 N81 133.1(6) . . . . ?
C88 P5 C82 N81 -115.4(7) . . . . ?
Cu5 P5 C82 N81 8.1(7) . . . . ?
C91 P5 C82 C83 -49.7(9) . . . . ?
C88 P5 C82 C83 61.8(9) . . . . ?
Cu5 P5 C82 C83 -174.6(7) . . . . ?
N81 C82 C83 C84 -0.7(9) . . . . ?
P5 C82 C83 C84 -178.2(6) . . . . ?
C82 C83 C84 C85 0.7(10) . . . . ?
C83 C84 C85 N81 -0.4(10) . . . . ?
C82 N81 C85 C84 -0.1(9) . . . . ?
N82 N81 C85 C84 -174.3(8) . . . . ?
C82 P5 C88 C90 -59.5(9) . . . . ?
C91 P5 C88 C90 50.6(9) . . . . ?
Cu5 P5 C88 C90 -175.9(7) . . . . ?
C82 P5 C88 C89 66.3(6) . . . . ?
C91 P5 C88 C89 176.5(6) . . . . ?
Cu5 P5 C88 C89 -50.0(7) . . . . ?
C82 P5 C91 C92 -60.3(7) . . . . ?
C88 P5 C91 C92 -170.3(6) . . . . ?
Cu5 P5 C91 C92 56.8(7) . . . . ?
C82 P5 C91 C93 176.6(6) . . . . ?
C88 P5 C91 C93 66.5(7) . . . . ?
Cu5 P5 C91 C93 -66.3(7) . . . . ?
C105 N101 N102 C106 62.1(12) . . . . ?
C102 N101 N102 C106 -127.8(9) . . . . ?
C105 N101 N102 C107 -61.0(12) . . . . ?
C102 N101 N102 C107 109.1(10) . . . . ?
C105 N101 N102 Cu6 -177.9(8) . . . . ?
C102 N101 N102 Cu6 -7.8(9) . . . . ?
C105 N101 C102 C103 -0.3(11) . . . . ?
N102 N101 C102 C103 -171.7(8) . . . . ?
C105 N101 C102 P6 -175.6(7) . . . . ?
N102 N101 C102 P6 12.9(11) . . . . ?
C111 P6 C102 N101 111.7(8) . . . . ?
C108 P6 C102 N101 -136.6(7) . . . . ?
Cu6 P6 C102 N101 -10.4(8) . . . . ?
C111 P6 C102 C103 -62.2(10) . . . . ?
C108 P6 C102 C103 49.5(10) . . . . ?
Cu6 P6 C102 C103 175.8(9) . . . . ?
N101 C102 C103 C104 0.1(11) . . . . ?
P6 C102 C103 C104 174.7(8) . . . . ?
C102 C103 C104 C105 0.1(12) . . . . ?
C102 N101 C105 C104 0.4(11) . . . . ?
N102 N101 C105 C104 171.3(8) . . . . ?
C103 C104 C105 N101 -0.3(12) . . . . ?
C102 P6 C108 C110 -177.5(7) . . . . ?
C111 P6 C108 C110 -68.1(8) . . . . ?
Cu6 P6 C108 C110 67.6(8) . . . . ?
C102 P6 C108 C109 62.0(7) . . . . ?
C111 P6 C108 C109 171.4(7) . . . . ?
Cu6 P6 C108 C109 -52.9(8) . . . . ?
C102 P6 C111 C112 65.4(9) . . . . ?
C108 P6 C111 C112 -43.4(9) . . . . ?
Cu6 P6 C111 C112 178.9(7) . . . . ?
C102 P6 C111 C113 -58.8(7) . . . . ?
C108 P6 C111 C113 -167.6(6) . . . . ?
Cu6 P6 C111 C113 54.7(7) . . . . ?
