#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/68/4326816.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_4326816
loop_
_publ_author_name
'Yann Pellegrin'
'Martina Sandroni'
'Errol Blart'
'Aurélien Planchat'
'Michel Evain'
'Narayan C. Bera'
'Megumi Kayanuma'
'Michel Sliwa'
'Mateusz Rebarz'
'Olivier Poizat'
'Chantal Daniel'
'Fabrice Odobel'
_publ_contact_author_address
;  Université de Nantes, CNRS, Laboratoire CEISAM-UMR 6230
  Faculté des Sciences et des Techniques
  2 rue de la Houssinière
  BP 92208
  44322 NANTES CEDEX 3
  FRANCE
;
_publ_contact_author_email       fabrice.odobel@univ-nantes.fr
_publ_contact_author_name        'Dr. Fabrice Odobel'
_publ_section_title
;
 New Heteroleptic Bis-Phenanthroline Copper(I) Complexes with
 Dipyridophenazine or Imidazole Fused Phenanthroline Ligands: Spectral,
 Electrochemical, and Quantum Chemical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11309
_journal_page_last               11322
_journal_paper_doi               10.1021/ic2006343
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C56 H53 Br Cu N6, F6 P, 0.63(C H3 Cl)'
_chemical_formula_structural     'C56 H53 Br Cu N6, P F6, (ClCH3)0.629'
_chemical_formula_sum            'C56.629 H54.812 Br Cl0.629 Cu F6 N6 P'
_chemical_formula_weight         1130.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'Jana2006 Version : 23/10/2010'
_cell_angle_alpha                73.945(6)
_cell_angle_beta                 83.606(6)
_cell_angle_gamma                85.364(7)
_cell_formula_units_Z            2
_cell_length_a                   13.6027(6)
_cell_length_b                   14.2161(14)
_cell_length_c                   15.4400(5)
_cell_measurement_temperature    100
_cell_volume                     2847.5(3)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            82229
_diffrn_reflns_theta_full        28.1
_diffrn_reflns_theta_max         28.1
_diffrn_reflns_theta_min         6.4
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
' Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3177
_exptl_crystal_description       block
_exptl_crystal_F_000             1161
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.17
_refine_diff_density_min         -4.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.70
_refine_ls_goodness_of_fit_ref   3.25
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    239
_refine_ls_number_parameters     674
_refine_ls_number_reflns         13612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.1124
_refine_ls_shift/su_max          0.0096
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.001936I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.2675
_reflns_number_gt                9579
_reflns_number_total             13612
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic2006343_si_002.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C56.629 H54.812 Br1 Cl0.629 Cu1 F6 N6 P1'
_cod_database_code               4326816
_cod_database_fobs_code          4326816
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Cu1 Cu 0.29284(5) 0.73953(4) 0.08186(5) Uani 0.0245(2) 2 1 d
P1 P 0.17683(12) 0.17855(10) 0.24707(12) Uani 0.0302(5) 2 1 d
F1 F 0.0761(3) 0.2438(2) 0.2469(3) Uani 0.0586(18) 2 1 d
F2 F 0.2775(3) 0.1140(3) 0.2461(3) Uani 0.0612(19) 2 1 d
F3 F 0.2392(3) 0.2697(3) 0.2456(4) Uani 0.075(2) 2 1 d
F4 F 0.1151(3) 0.0893(3) 0.2480(4) Uani 0.075(2) 2 1 d
F5 F 0.1861(4) 0.2156(5) 0.1413(3) Uani 0.088(2) 2 1 d
F6 F 0.1701(4) 0.1451(4) 0.3553(3) Uani 0.084(2) 2 1 d
N1 N 0.4047(3) 0.7426(3) -0.0152(4) Uani 0.0261(17) 2 1 d
N2 N 0.2104(3) 0.7954(3) -0.0321(3) Uani 0.0242(15) 2 1 d
N3 N 0.2075(3) 0.6158(3) 0.1406(3) Uani 0.0251(16) 2 1 d
N4 N 0.2449(3) 0.7695(3) 0.1995(3) Uani 0.0271(16) 2 1 d
C1 C 0.5024(4) 0.7227(3) -0.0089(4) Uani 0.027(2) 2 1 d
C2 C 0.5690(4) 0.7189(4) -0.0845(4) Uani 0.031(2) 2 1 d
C3 C 0.5347(4) 0.7349(4) -0.1679(5) Uani 0.034(2) 2 1 d
C4 C 0.4334(4) 0.7542(4) -0.1771(5) Uani 0.032(2) 2 1 d
C5 C 0.3715(4) 0.7614(3) -0.0999(4) Uani 0.0252(19) 2 1 d
C6 C 0.2670(4) 0.7863(3) -0.1070(4) Uani 0.0238(18) 2 1 d
C7 C 0.2285(4) 0.8015(4) -0.1915(5) Uani 0.032(2) 2 1 d
C8 C 0.1266(4) 0.8230(4) -0.1950(5) Uani 0.032(2) 2 1 d
C9 C 0.0702(4) 0.8301(3) -0.1177(5) Uani 0.032(2) 2 1 d
C10 C 0.1136(4) 0.8185(3) -0.0373(4) Uani 0.0227(18) 2 1 d
C11 C 0.3932(5) 0.7719(5) -0.2614(5) Uani 0.037(2) 2 1 d
C12 C 0.2938(5) 0.7936(4) -0.2691(5) Uani 0.037(2) 2 1 d
C13 C 0.0538(4) 0.8336(3) 0.0455(4) Uani 0.0251(19) 2 1 d
C14 C -0.0247(4) 0.7728(3) 0.0874(4) Uani 0.0267(19) 2 1 d
C15 C -0.0802(4) 0.7903(3) 0.1638(4) Uani 0.029(2) 2 1 d
C16 C -0.0600(4) 0.8652(4) 0.1995(4) Uani 0.029(2) 2 1 d
C17 C 0.0168(4) 0.9251(4) 0.1560(4) Uani 0.031(2) 2 1 d
C18 C 0.0733(4) 0.9113(3) 0.0805(4) Uani 0.0266(19) 2 1 d
C19 C 0.5409(4) 0.7061(4) 0.0806(4) Uani 0.027(2) 2 1 d
C20 C 0.6020(4) 0.7761(4) 0.0928(4) Uani 0.030(2) 2 1 d
C21 C 0.6424(4) 0.7599(4) 0.1735(5) Uani 0.034(2) 2 1 d
C22 C 0.6239(5) 0.6766(4) 0.2454(5) Uani 0.037(2) 2 1 d
C23 C 0.5651(4) 0.6079(4) 0.2301(4) Uani 0.032(2) 2 1 d
C24 C 0.5248(4) 0.6198(4) 0.1505(4) Uani 0.027(2) 2 1 d
C25 C -0.0517(4) 0.6897(4) 0.0519(5) Uani 0.033(2) 2 1 d
C26 C -0.1229(5) 0.8854(4) 0.2791(5) Uani 0.046(3) 2 1 d
C27 C 0.1544(4) 0.9811(4) 0.0347(5) Uani 0.030(2) 2 1 d
C28 C 0.4682(4) 0.5385(4) 0.1366(5) Uani 0.034(2) 2 1 d
C29 C 0.6262(5) 0.8682(4) 0.0172(5) Uani 0.035(2) 2 1 d
C30 C 0.6689(6) 0.6604(6) 0.3338(5) Uani 0.058(3) 2 1 d
C31 C 0.1935(4) 0.5380(3) 0.1095(4) Uani 0.028(2) 2 1 d
C32 C 0.1241(4) 0.4691(3) 0.1565(4) Uani 0.029(2) 2 1 d
C33 C 0.0691(4) 0.4800(3) 0.2323(4) Uani 0.032(2) 2 1 d
C34 C 0.0800(4) 0.5635(3) 0.2626(4) Uani 0.0262(19) 2 1 d
C35 C 0.1516(4) 0.6271(3) 0.2149(4) Uani 0.0266(19) 2 1 d
C36 C 0.1714(4) 0.7120(3) 0.2474(4) Uani 0.0264(19) 2 1 d
C37 C 0.1146(4) 0.7294(3) 0.3226(4) Uani 0.031(2) 2 1 d
C38 C 0.1371(5) 0.8111(4) 0.3509(5) Uani 0.037(2) 2 1 d
C39 C 0.2116(5) 0.8667(4) 0.3051(5) Uani 0.035(2) 2 1 d
C40 C 0.2666(4) 0.8453(3) 0.2298(4) Uani 0.0270(19) 2 1 d
C49 C 0.2508(4) 0.5278(3) 0.0251(4) Uani 0.028(2) 2 1 d
C50 C 0.1890(4) 0.5436(4) -0.0530(5) Uani 0.033(2) 2 1 d
C51 C 0.2512(5) 0.5302(4) -0.1385(5) Uani 0.037(2) 2 1 d
C52 C 0.1959(5) 0.5465(5) -0.2197(5) Uani 0.048(3) 2 1 d
C53 C 0.3500(4) 0.9072(4) 0.1802(5) Uani 0.032(2) 2 1 d
C54 C 0.4306(4) 0.9061(4) 0.2446(5) Uani 0.038(2) 2 1 d
C55 C 0.5094(5) 0.9803(4) 0.2005(6) Uani 0.042(3) 2 1 d
C56 C 0.5868(5) 0.9778(5) 0.2640(6) Uani 0.052(3) 2 1 d
C57 C 0.6108(19) 0.2523(16) 0.5081(17) Uiso 0.048(6) 2 0.293(10) d
C58 C 0.611(2) 0.846(2) 0.518(2) Uiso 0.083(9) 2 0.336(13) d
Cl1 Cl 0.6232(7) 0.3586(5) 0.4275(6) Uani 0.076(4) 2 0.293(10) d
Cl2 Cl 0.5044(8) 0.8091(7) 0.5011(8) Uani 0.124(6) 2 0.336(13) d
H1c25 H -0.083442 0.640779 0.100577 Uiso 0.0393 2 1 d
H2c25 H -0.096111 0.714703 0.005642 Uiso 0.0393 2 1 d
H3c25 H 0.007226 0.661053 0.02705 Uiso 0.0393 2 1 d
H1c26 H -0.174639 0.839904 0.297863 Uiso 0.0556 2 1 d
H2c26 H -0.082695 0.878099 0.328123 Uiso 0.0556 2 1 d
H3c26 H -0.151676 0.951063 0.262441 Uiso 0.0556 2 1 d
H1c27 H 0.145529 1.006491 -0.028456 Uiso 0.0362 2 1 d
H2c27 H 0.15095 1.034322 0.06225 Uiso 0.0362 2 1 d
H3c27 H 0.217977 0.946655 0.041596 Uiso 0.0362 2 1 d
H1c15 H -0.13369 0.749133 0.192402 Uiso 0.0344 2 1 d
H1c17 H 0.030825 0.977989 0.179474 Uiso 0.0369 2 1 d
H1c28 H 0.486681 0.530984 0.076931 Uiso 0.0402 2 1 d
H2c28 H 0.483598 0.478258 0.180726 Uiso 0.0402 2 1 d
H3c28 H 0.398351 0.554681 0.14327 Uiso 0.0402 2 1 d
H1c30 H 0.734572 0.630858 0.329089 Uiso 0.07 2 1 d
H2c30 H 0.671894 0.72217 0.34712 Uiso 0.07 2 1 d
H3c30 H 0.62888 0.617891 0.381532 Uiso 0.07 2 1 d
H1c29 H 0.565838 0.901825 -0.004205 Uiso 0.0424 2 1 d
H2c29 H 0.661916 0.910473 0.039909 Uiso 0.0424 2 1 d
H3c29 H 0.666091 0.850304 -0.031676 Uiso 0.0424 2 1 d
H1c21 H 0.684899 0.807295 0.180846 Uiso 0.041 2 1 d
H1c23 H 0.552405 0.549374 0.277917 Uiso 0.0384 2 1 d
H1c8 H 0.096828 0.832526 -0.250566 Uiso 0.0389 2 1 d
H1c9 H -0.000111 0.843231 -0.118731 Uiso 0.0384 2 1 d
H1c11 H 0.436363 0.768487 -0.314209 Uiso 0.0449 2 1 d
H1c12 H 0.267969 0.803612 -0.326472 Uiso 0.0439 2 1 d
H1c2 H 0.638397 0.705139 -0.077741 Uiso 0.0369 2 1 d
H1c3 H 0.580113 0.732912 -0.21967 Uiso 0.0413 2 1 d
H1c56 H 0.554984 0.984934 0.320674 Uiso 0.0624 2 1 d
H2c56 H 0.624679 0.916387 0.273891 Uiso 0.0624 2 1 d
H3c56 H 0.630082 1.030497 0.237806 Uiso 0.0624 2 1 d
H1c55 H 0.540609 0.965834 0.146364 Uiso 0.051 2 1 d
H2c55 H 0.478347 1.044945 0.1833 Uiso 0.051 2 1 d
H1c54 H 0.461788 0.841578 0.262534 Uiso 0.0452 2 1 d
H2c54 H 0.3998 0.920247 0.299003 Uiso 0.0452 2 1 d
H1c53 H 0.378944 0.882566 0.130657 Uiso 0.0388 2 1 d
H2c53 H 0.324874 0.973271 0.156084 Uiso 0.0388 2 1 d
H1c52 H 0.241275 0.541056 -0.27063 Uiso 0.0575 2 1 d
H2c52 H 0.147272 0.498186 -0.208426 Uiso 0.0575 2 1 d
H3c52 H 0.163604 0.610738 -0.232563 Uiso 0.0575 2 1 d
H1c49 H 0.284178 0.464018 0.03596 Uiso 0.0339 2 1 d
H2c49 H 0.3029 0.572953 0.008835 Uiso 0.0339 2 1 d
H1c50 H 0.157868 0.608334 -0.065463 Uiso 0.0394 2 1 d
H2c50 H 0.136977 0.498334 -0.036718 Uiso 0.0394 2 1 d
H1c51 H 0.283512 0.465872 -0.125676 Uiso 0.045 2 1 d
H2c51 H 0.305711 0.572417 -0.152593 Uiso 0.045 2 1 d
H1c32 H 0.115653 0.413503 0.134693 Uiso 0.0345 2 1 d
H1c33 H 0.023307 0.431655 0.264902 Uiso 0.0386 2 1 d
H1c38 H 0.099779 0.826651 0.402146 Uiso 0.0445 2 1 d
H1c39 H 0.227334 0.922051 0.324203 Uiso 0.0419 2 1 d
H1c57 H 0.665955 0.207801 0.500478 Uiso 0.0576 2 0.2717 d
H2c57 H 0.608963 0.264019 0.566619 Uiso 0.0576 2 0.2717 d
H3c57 H 0.550409 0.224229 0.503425 Uiso 0.0576 2 0.2717 d
H1c58 H 0.599909 0.905136 0.53664 Uiso 0.0995 2 0.3323 d
H2c58 H 0.64207 0.796088 0.563358 Uiso 0.0995 2 0.3323 d
H3c58 H 0.653809 0.858504 0.462087 Uiso 0.0995 2 0.3323 d
Br1a Br -0.35193(7) 0.43906(7) 0.62983(7) Uani 0.0433(3) 2 0.6998 d
N5a N -0.0151(6) 0.6933(6) 0.4427(6) Uani 0.029(3) 2 0.6998 d
N6a N -0.0542(6) 0.5279(5) 0.3837(6) Uani 0.024(2) 2 0.6998 d
C41a C 0.0370(9) 0.6699(9) 0.3712(9) Uani 0.032(4) 2 0.6998 d
C42a C 0.0162(7) 0.5865(7) 0.3417(8) Uani 0.026(3) 2 0.6998 d
C43a C -0.1103(6) 0.5508(5) 0.4555(6) Uani 0.021(3) 2 0.6998 d
C44a C -0.1870(6) 0.4909(6) 0.5004(7) Uani 0.028(3) 2 0.6998 d
C45a C -0.2454(6) 0.5159(5) 0.5679(6) Uani 0.026(3) 2 0.6998 d
C46a C -0.2266(7) 0.6009(6) 0.5977(7) Uani 0.034(3) 2 0.6998 d
C47a C -0.1520(7) 0.6560(6) 0.5560(7) Uani 0.036(3) 2 0.6998 d
C48a C -0.0898(7) 0.6349(6) 0.4839(7) Uani 0.029(3) 2 0.6998 d
H1c44a H -0.197982 0.432732 0.483515 Uiso 0.0339 2 0.6998 d
H1c47a H -0.140054 0.712095 0.57566 Uiso 0.0428 2 0.6998 d
H1c46a H -0.267625 0.616946 0.646928 Uiso 0.0413 2 0.6998 d
Br1b Br -0.3348(3) 0.5940(4) 0.6673(3) Uani 0.0433(3) 2 0.3002 d
N5b N -0.0459(7) 0.5101(8) 0.3687(6) Uani 0.029(3) 2 0.3002 d
N6b N -0.0340(7) 0.6837(7) 0.4248(6) Uani 0.024(2) 2 0.3002 d
C41b C 0.0249(10) 0.5749(11) 0.3333(9) Uani 0.032(3) 2 0.3002 d
C42b C 0.0305(9) 0.6619(9) 0.3625(7) Uani 0.026(3) 2 0.3002 d
C43b C -0.1058(7) 0.6182(7) 0.4639(6) Uani 0.021(3) 2 0.3002 d
C44b C -0.1743(7) 0.6384(8) 0.5317(7) Uani 0.028(3) 2 0.3002 d
C45b C -0.2417(7) 0.5720(7) 0.5735(6) Uani 0.026(3) 2 0.3002 d
C46b C -0.2475(7) 0.4827(8) 0.5460(7) Uani 0.034(3) 2 0.3002 d
C47b C -0.1835(8) 0.4655(8) 0.4800(7) Uani 0.036(3) 2 0.3002 d
C48b C -0.1102(8) 0.5308(8) 0.4352(7) Uani 0.029(3) 2 0.3002 d
H1c44b H -0.173442 0.698583 0.548292 Uiso 0.0339 2 0.3002 d
H1c47b H -0.187444 0.406352 0.462233 Uiso 0.0428 2 0.3002 d
H1c46b H -0.296963 0.436833 0.575168 Uiso 0.0413 2 0.3002 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Br -0.290 2.460 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cu 0.320 1.265 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.006 0.003 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.102 0.094 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.017 0.010 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.148 0.159 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N3 . 123.33(18) yes
N1 Cu1 N4 . 147.2(2) yes
N3 Cu1 N4 . 81.46(19) yes
F1 P1 F2 . 179.4(3) yes
F1 P1 F3 . 91.0(2) yes
F1 P1 F4 . 88.8(2) yes
F1 P1 F5 . 87.7(3) yes
F1 P1 F6 . 92.2(3) yes
F2 P1 F3 . 88.9(2) yes
F2 P1 F4 . 91.3(2) yes
F2 P1 F5 . 91.7(3) yes
F2 P1 F6 . 88.3(3) yes
F3 P1 F4 . 179.6(3) yes
F3 P1 F5 . 86.9(3) yes
F3 P1 F6 . 90.3(3) yes
F4 P1 F5 . 92.7(3) yes
F4 P1 F6 . 90.0(3) yes
F5 P1 F6 . 177.2(4) yes
Cu1 N1 C1 . 130.4(4) yes
Cu1 N1 C5 . 112.1(3) yes
C1 N1 C5 . 117.3(5) yes
C6 N2 C10 . 118.9(5) yes
Cu1 N3 C31 . 130.4(4) yes
Cu1 N3 C35 . 110.3(3) yes
C31 N3 C35 . 118.7(4) yes
Cu1 N4 C36 . 113.2(4) yes
Cu1 N4 C40 . 128.6(4) yes
C36 N4 C40 . 117.6(5) yes
N1 C1 C2 . 122.2(6) yes
N1 C1 C19 . 118.6(5) yes
C2 C1 C19 . 119.2(5) yes
C1 C2 C3 . 120.0(6) yes
C1 C2 H1c2 . 120.0206 yes
C3 C2 H1c2 . 120.0206 yes
C2 C3 C4 . 119.7(6) yes
C2 C3 H1c3 . 120.1459 yes
C4 C3 H1c3 . 120.1452 yes
C3 C4 C5 . 117.5(6) yes
C3 C4 C11 . 122.6(6) yes
C5 C4 C11 . 119.9(5) yes
N1 C5 C4 . 123.2(5) yes
N1 C5 C6 . 117.2(5) yes
C4 C5 C6 . 119.5(6) yes
N2 C6 C5 . 117.9(6) yes
N2 C6 C7 . 122.7(5) yes
C5 C6 C7 . 119.4(5) yes
C6 C7 C8 . 117.6(6) yes
C6 C7 C12 . 119.6(5) yes
C8 C7 C12 . 122.7(6) yes
C7 C8 C9 . 118.7(6) yes
C7 C8 H1c8 . 120.6725 yes
C9 C8 H1c8 . 120.6732 yes
C8 C9 C10 . 120.8(5) yes
C8 C9 H1c9 . 119.5861 yes
C10 C9 H1c9 . 119.5845 yes
N2 C10 C9 . 121.2(5) yes
N2 C10 C13 . 117.6(5) yes
C9 C10 C13 . 121.2(5) yes
C4 C11 C12 . 121.3(6) yes
C4 C11 H1c11 . 119.3357 yes
C12 C11 H1c11 . 119.3341 yes
C7 C12 C11 . 120.2(7) yes
C7 C12 H1c12 . 119.9022 yes
C11 C12 H1c12 . 119.903 yes
C10 C13 C14 . 120.5(5) yes
C10 C13 C18 . 120.0(4) yes
C14 C13 C18 . 119.4(5) yes
C13 C14 C15 . 118.9(6) yes
C13 C14 C25 . 122.3(5) yes
C15 C14 C25 . 118.8(5) yes
C14 C15 C16 . 121.9(5) yes
C14 C15 H1c15 . 119.0508 yes
C16 C15 H1c15 . 119.0494 yes
C15 C16 C17 . 118.1(6) yes
C15 C16 C26 . 121.1(5) yes
C17 C16 C26 . 120.8(6) yes
C16 C17 C18 . 122.3(6) yes
C16 C17 H1c17 . 118.8456 yes
C18 C17 H1c17 . 118.8453 yes
C13 C18 C17 . 119.4(5) yes
C13 C18 C27 . 121.0(5) yes
C17 C18 C27 . 119.6(5) yes
C1 C19 C20 . 118.4(5) yes
C1 C19 C24 . 122.1(5) yes
C20 C19 C24 . 119.3(6) yes
C19 C20 C21 . 119.4(5) yes
C19 C20 C29 . 121.3(6) yes
C21 C20 C29 . 119.3(6) yes
C20 C21 C22 . 122.3(6) yes
C20 C21 H1c21 . 118.8695 yes
C22 C21 H1c21 . 118.868 yes
C21 C22 C23 . 116.7(6) yes
C21 C22 C30 . 121.4(6) yes
C23 C22 C30 . 121.9(5) yes
C22 C23 C24 . 123.2(5) yes
C22 C23 H1c23 . 118.4217 yes
C24 C23 H1c23 . 118.4227 yes
C19 C24 C23 . 119.1(5) yes
C19 C24 C28 . 120.9(6) yes
C23 C24 C28 . 120.0(5) yes
C14 C25 H1c25 . 109.4714 yes
C14 C25 H2c25 . 109.4707 yes
C14 C25 H3c25 . 109.4705 yes
H1c25 C25 H2c25 . 109.4723 yes
H1c25 C25 H3c25 . 109.4717 yes
H2c25 C25 H3c25 . 109.4707 yes
C16 C26 H1c26 . 109.4707 yes
C16 C26 H2c26 . 109.4714 yes
C16 C26 H3c26 . 109.4712 yes
H1c26 C26 H2c26 . 109.4709 yes
H1c26 C26 H3c26 . 109.4712 yes
H2c26 C26 H3c26 . 109.472 yes
C18 C27 H1c27 . 109.4716 yes
C18 C27 H2c27 . 109.471 yes
C18 C27 H3c27 . 109.4709 yes
H1c27 C27 H2c27 . 109.4714 yes
H1c27 C27 H3c27 . 109.4722 yes
H2c27 C27 H3c27 . 109.4702 yes
C24 C28 H1c28 . 109.4707 yes
C24 C28 H2c28 . 109.4718 yes
C24 C28 H3c28 . 109.4714 yes
H1c28 C28 H2c28 . 109.4712 yes
H1c28 C28 H3c28 . 109.4705 yes
H2c28 C28 H3c28 . 109.4717 yes
C20 C29 H1c29 . 109.4703 yes
C20 C29 H2c29 . 109.4714 yes
C20 C29 H3c29 . 109.4709 yes
H1c29 C29 H2c29 . 109.4723 yes
H1c29 C29 H3c29 . 109.471 yes
H2c29 C29 H3c29 . 109.4715 yes
C22 C30 H1c30 . 109.4703 yes
C22 C30 H2c30 . 109.471 yes
C22 C30 H3c30 . 109.471 yes
H1c30 C30 H2c30 . 109.4716 yes
H1c30 C30 H3c30 . 109.4717 yes
H2c30 C30 H3c30 . 109.4717 yes
N3 C31 C32 . 120.1(6) yes
N3 C31 C49 . 119.0(4) yes
C32 C31 C49 . 120.9(5) yes
C31 C32 C33 . 121.0(6) yes
C31 C32 H1c32 . 119.5151 yes
C33 C32 H1c32 . 119.515 yes
C32 C33 C34 . 119.1(5) yes
C32 C33 H1c33 . 120.4252 yes
C34 C33 H1c33 . 120.4255 yes
C33 C34 C35 . 117.1(5) yes
C33 C34 C42a . 123.1(6) yes
C33 C34 C41b . 118.7(8) yes
C35 C34 C42a . 119.8(6) yes
C35 C34 C41b . 124.2(9) yes
C42a C34 C41b . 5.1(7) yes
N3 C35 C34 . 123.9(5) yes
N3 C35 C36 . 116.6(4) yes
C34 C35 C36 . 119.5(5) yes
N4 C36 C35 . 116.5(5) yes
N4 C36 C37 . 123.9(5) yes
C35 C36 C37 . 119.5(5) yes
C36 C37 C38 . 117.1(5) yes
C36 C37 C41a . 123.5(8) yes
C36 C37 C42b . 116.2(7) yes
C38 C37 C41a . 119.4(8) yes
C38 C37 C42b . 126.6(7) yes
C41a C37 C42b . 7.9(8) yes
C37 C38 C39 . 119.1(6) yes
C37 C38 H1c38 . 120.4431 yes
C39 C38 H1c38 . 120.4432 yes
C38 C39 C40 . 121.2(6) yes
C38 C39 H1c39 . 119.4035 yes
C40 C39 H1c39 . 119.4031 yes
N4 C40 C39 . 121.0(5) yes
N4 C40 C53 . 118.4(5) yes
C39 C40 C53 . 120.5(6) yes
C31 C49 C50 . 113.6(5) yes
C31 C49 H1c49 . 109.4712 yes
C31 C49 H2c49 . 109.4717 yes
C50 C49 H1c49 . 109.4711 yes
C50 C49 H2c49 . 109.4714 yes
H1c49 C49 H2c49 . 104.9839 yes
C49 C50 C51 . 111.8(5) yes
C49 C50 H1c50 . 109.4716 yes
C49 C50 H2c50 . 109.4708 yes
C51 C50 H1c50 . 109.4712 yes
C51 C50 H2c50 . 109.4713 yes
H1c50 C50 H2c50 . 107.0285 yes
C50 C51 C52 . 115.3(5) yes
C50 C51 H1c51 . 109.4708 yes
C50 C51 H2c51 . 109.4713 yes
C52 C51 H1c51 . 109.4708 yes
C52 C51 H2c51 . 109.4719 yes
H1c51 C51 H2c51 . 102.9381 yes
C51 C52 H1c52 . 109.4718 yes
C51 C52 H2c52 . 109.4709 yes
C51 C52 H3c52 . 109.4712 yes
H1c52 C52 H2c52 . 109.4714 yes
H1c52 C52 H3c52 . 109.4709 yes
H2c52 C52 H3c52 . 109.4711 yes
C40 C53 C54 . 110.7(5) yes
C40 C53 H1c53 . 109.472 yes
C40 C53 H2c53 . 109.4708 yes
C54 C53 H1c53 . 109.4713 yes
C54 C53 H2c53 . 109.4703 yes
H1c53 C53 H2c53 . 108.2437 yes
C53 C54 C55 . 112.2(5) yes
C53 C54 H1c54 . 109.4705 yes
C53 C54 H2c54 . 109.4713 yes
C55 C54 H1c54 . 109.4717 yes
C55 C54 H2c54 . 109.4714 yes
H1c54 C54 H2c54 . 106.572 yes
C54 C55 C56 . 111.3(6) yes
C54 C55 H1c55 . 109.4708 yes
C54 C55 H2c55 . 109.4711 yes
C56 C55 H1c55 . 109.4713 yes
C56 C55 H2c55 . 109.4717 yes
H1c55 C55 H2c55 . 107.6015 yes
C55 C56 H1c56 . 109.4704 yes
C55 C56 H2c56 . 109.4712 yes
C55 C56 H3c56 . 109.4708 yes
H1c56 C56 H2c56 . 109.4718 yes
H1c56 C56 H3c56 . 109.4717 yes
H2c56 C56 H3c56 . 109.4714 yes
Cl1 C57 H1c57 . 109.4718 yes
Cl1 C57 H2c57 . 109.4713 yes
Cl1 C57 H3c57 . 109.4719 yes
H1c57 C57 H2c57 . 109.4703 yes
H1c57 C57 H3c57 . 109.4713 yes
H2c57 C57 H3c57 . 109.4707 yes
Cl2 C58 H1c58 . 109.4715 yes
Cl2 C58 H2c58 . 109.4712 yes
Cl2 C58 H3c58 . 109.4718 yes
H1c58 C58 H2c58 . 109.4703 yes
H1c58 C58 H3c58 . 109.471 yes
H2c58 C58 H3c58 . 109.4716 yes
C58 Cl2 H3c57 2_666 168.6023 yes
C57 H3c57 Cl2 2_666 173.9959 yes
C41a N5a C48a . 115.8(10) yes
C42a N6a C43a . 117.5(9) yes
C37 C41a N5a . 119.2(11) yes
C37 C41a C42a . 118.4(11) yes
N5a C41a C42a . 122.4(10) yes
C34 C42a N6a . 119.1(10) yes
C34 C42a C41a . 119.1(8) yes
N6a C42a C41a . 121.8(11) yes
N6a C43a C44a . 118.8(8) yes
N6a C43a C48a . 120.4(7) yes
C44a C43a C48a . 120.7(9) yes
C43a C44a C45a . 119.0(9) yes
C43a C44a H1c44a . 120.4853 yes
C45a C44a H1c44a . 120.485 yes
Br1a C45a C44a . 121.0(7) yes
Br1a C45a C46a . 117.7(6) yes
C44a C45a C46a . 121.2(8) yes
C45a C46a C47a . 119.1(9) yes
C45a C46a H1c46a . 120.4262 yes
C47a C46a H1c46a . 120.4255 yes
C46a C47a C48a . 122.3(10) yes
C46a C47a H1c47a . 118.8712 yes
C48a C47a H1c47a . 118.8708 yes
N5a C48a C43a . 122.1(9) yes
N5a C48a C47a . 120.4(9) yes
C43a C48a C47a . 117.5(8) yes
C46a Br1b H1c46a . 27.6695 yes
N6a N5b C42a . 72.9(18) yes
N5a N6b C41a . 94.3(18) yes
N5a N6b C48a . 98.0(16) yes
C41a N6b C48a . 138.0(11) yes
C34 C41b N6a . 133.4(14) yes
C34 C41b C42a . 148(4) yes
N6a C41b C42a . 74(4) yes
C37 C42b N5a . 105.4(9) yes
C37 C42b C41a . 60(4) yes
C37 C42b C42a . 125.8(10) yes
N5a C42b C41a . 49(4) yes
N5a C42b C42a . 127.5(10) yes
C41a C42b C42a . 152(4) yes
C43a C43b C48a . 139.6(18) yes
C46a C44b C47a . 88.0(14) yes
C46a C44b C48a . 147.2(10) yes
C47a C44b C48a . 86.5(14) yes
C43b C44b C45b . 119.0(10) yes
C43b C44b H1c44b . 120.4853 yes
C45b C44b H1c44b . 120.4849 yes
Br1b C45b C44b . 121.0(9) yes
Br1b C45b C46b . 117.7(7) yes
C44b C45b C46b . 121.2(9) yes
C45b C46b C47b . 119.1(9) yes
C45b C46b H1c46b . 120.4262 yes
C47b C46b H1c46b . 120.4255 yes
C46b C47b C48b . 122.3(12) yes
C46b C47b H1c47b . 118.8712 yes
C48b C47b H1c47b . 118.8708 yes
N5b C48b C43b . 122.1(9) yes
N5b C48b C47b . 120.4(11) yes
C43b C48b C47b . 117.5(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.007(5) yes
Cu1 N3 . 2.116(4) yes
Cu1 N4 . 2.006(5) yes
P1 F1 . 1.591(4) yes
P1 F2 . 1.587(4) yes
P1 F3 . 1.599(4) yes
P1 F4 . 1.573(5) yes
P1 F5 . 1.565(5) yes
P1 F6 . 1.600(5) yes
N1 C1 . 1.344(7) yes
N1 C5 . 1.380(8) yes
N2 C6 . 1.347(8) yes
N2 C10 . 1.338(7) yes
N3 C31 . 1.356(8) yes
N3 C35 . 1.344(8) yes
N4 C36 . 1.359(7) yes
N4 C40 . 1.353(8) yes
C1 C2 . 1.406(9) yes
C1 C19 . 1.484(9) yes
C2 C3 . 1.371(10) yes
C2 H1c2 . 0.96 yes
C3 C4 . 1.398(8) yes
C3 H1c3 . 0.96 yes
C4 C5 . 1.404(9) yes
C4 C11 . 1.419(10) yes
C5 C6 . 1.446(8) yes
C6 C7 . 1.414(10) yes
C7 C8 . 1.399(8) yes
C7 C12 . 1.434(9) yes
C8 C9 . 1.370(9) yes
C8 H1c8 . 0.96 yes
C9 C10 . 1.397(9) yes
C9 H1c9 . 0.96 yes
C10 C13 . 1.494(8) yes
C11 C12 . 1.373(9) yes
C11 H1c11 . 0.96 yes
C12 H1c12 . 0.96 yes
C13 C14 . 1.411(7) yes
C13 C18 . 1.411(9) yes
C14 C15 . 1.399(9) yes
C14 C25 . 1.518(9) yes
C15 C16 . 1.385(9) yes
C15 H1c15 . 0.96 yes
C16 C17 . 1.393(7) yes
C16 C26 . 1.499(10) yes
C17 C18 . 1.375(9) yes
C17 H1c17 . 0.96 yes
C18 C27 . 1.523(7) yes
C19 C20 . 1.409(9) yes
C19 C24 . 1.406(7) yes
C20 C21 . 1.371(10) yes
C20 C29 . 1.525(7) yes
C21 C22 . 1.399(8) yes
C21 H1c21 . 0.96 yes
C22 C23 . 1.395(10) yes
C22 C30 . 1.511(11) yes
C23 C24 . 1.363(10) yes
C23 H1c23 . 0.96 yes
C24 C28 . 1.515(9) yes
C25 H1c25 . 0.96 yes
C25 H2c25 . 0.96 yes
C25 H3c25 . 0.96 yes
C26 H1c26 . 0.96 yes
C26 H2c26 . 0.96 yes
C26 H3c26 . 0.96 yes
C27 H1c27 . 0.96 yes
C27 H2c27 . 0.96 yes
C27 H3c27 . 0.96 yes
C28 H1c28 . 0.96 yes
C28 H2c28 . 0.96 yes
C28 H3c28 . 0.96 yes
C29 H1c29 . 0.96 yes
C29 H2c29 . 0.96 yes
C29 H3c29 . 0.96 yes
C30 H1c30 . 0.96 yes
C30 H2c30 . 0.96 yes
C30 H3c30 . 0.96 yes
C31 C32 . 1.407(7) yes
C31 C49 . 1.479(9) yes
C32 C33 . 1.356(9) yes
C32 H1c32 . 0.96 yes
C33 C34 . 1.415(9) yes
C33 H1c33 . 0.96 yes
C34 C35 . 1.387(7) yes
C34 C42a . 1.515(13) yes
C34 C41b . 1.295(15) yes
C35 C36 . 1.482(8) yes
C36 C37 . 1.391(9) yes
C37 C38 . 1.415(9) yes
C37 C41a . 1.418(13) yes
C37 C42b . 1.517(13) yes
C38 C39 . 1.347(8) yes
C38 H1c38 . 0.96 yes
C39 C40 . 1.403(9) yes
C39 H1c39 . 0.96 yes
C40 C53 . 1.497(7) yes
C49 C50 . 1.503(9) yes
C49 H1c49 . 0.96 yes
C49 H2c49 . 0.96 yes
C50 C51 . 1.537(10) yes
C50 H1c50 . 0.96 yes
C50 H2c50 . 0.96 yes
C51 C52 . 1.487(11) yes
C51 H1c51 . 0.96 yes
C51 H2c51 . 0.96 yes
C52 H1c52 . 0.96 yes
C52 H2c52 . 0.96 yes
C52 H3c52 . 0.96 yes
C53 C54 . 1.557(10) yes
C53 H1c53 . 0.96 yes
C53 H2c53 . 0.96 yes
C54 C55 . 1.532(8) yes
C54 H1c54 . 0.96 yes
C54 H2c54 . 0.96 yes
C55 C56 . 1.509(12) yes
C55 H1c55 . 0.96 yes
C55 H2c55 . 0.96 yes
C56 H1c56 . 0.96 yes
C56 H2c56 . 0.96 yes
C56 H3c56 . 0.96 yes
C57 Cl1 . 1.68(2) yes
C57 H1c57 . 0.96 yes
C57 H2c57 . 0.96 yes
C57 H3c57 . 0.96 yes
C58 Cl2 . 1.65(4) yes
C58 H1c58 . 0.96 yes
C58 H2c58 . 0.96 yes
C58 H3c58 . 0.96 yes
Cl2 H3c57 2_666 0.9336 yes
Br1a C45a . 1.891(8) yes
N5a C41a . 1.350(16) yes
N5a C48a . 1.353(12) yes
N6a C42a . 1.313(12) yes
N6a C43a . 1.374(13) yes
C41a C42a . 1.439(19) yes
C43a C44a . 1.398(11) yes
C43a C48a . 1.438(14) yes
C44a C45a . 1.348(13) yes
C44a H1c44a . 0.96 yes
C45a C46a . 1.458(13) yes
C46a C47a . 1.327(13) yes
C46a H1c46a . 0.96 yes
C47a C48a . 1.406(14) yes
C47a H1c47a . 0.96 yes
Br1b C45b . 1.891(10) yes
N5b C41b . 1.350(17) yes
N5b C48b . 1.353(15) yes
N6b C42b . 1.313(15) yes
N6b C43b . 1.374(13) yes
C41b C42b . 1.44(2) yes
C43b C44b . 1.398(14) yes
C43b C48b . 1.438(17) yes
C44b C45b . 1.348(13) yes
C44b H1c44b . 0.96 yes
C45b C46b . 1.458(16) yes
C46b C47b . 1.327(15) yes
C46b H1c46b . 0.96 yes
C47b C48b . 1.406(14) yes
C47b H1c47b . 0.96 yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3 H1c3 F3 . 2_665 0.96 2.45 3.177(7) 132.82 yes
C33 H1c33 N5b . . 0.96 2.28 2.594(12) 98.19 yes
C38 H1c38 N5a . . 0.96 2.46 2.773(10) 99.03 yes
C57 H3c57 Cl2 . 2_666 0.96 0.93 1.89(3) 174.00 yes
Cl2 H3c57 C57 2_666 . 0.93 0.96 1.89(3) 174.00 yes
Cl2 H3c57 Cl1 2_666 . 0.93 2.19 2.949(13) 137.39 yes
