#------------------------------------------------------------------------------
#$Date: 2019-10-18 11:09:20 +0300 (Fri, 18 Oct 2019) $
#$Revision: 219420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/47/7234714.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_7234714
loop_
_publ_author_name
'Sarah Keller'
'Antonio Pertegas'
'Giulia Longo'
'Laura Martinez'
'Jesus Cerda'
'Jose M. Junquera-Hernandez'
'Alessandro Prescimone'
'Edwin C. Constable'
'Catherine E. Housecroft'
'Enrique Orti'
'Henk J. Bolink'
_publ_section_title
;
 Shine bright or live long: substituent effects in [Cu(N/Ν)(P/Π)]+-based
 light-emitting electrochemical cells where N/Ν is a 6-substituted
 2,2'-bipyridine
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3857
_journal_page_last               3871
_journal_paper_doi               10.1039/C5TC03725E
_journal_volume                  4
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_compound_source        'S. Keller'
_chemical_formula_moiety         'C52.60 H48 Cl2 Cu1 F6 N2 O1.40 P3'
_chemical_formula_sum            'C52.6 H48 Cl2 Cu F6 N2 O1.4 P3'
_chemical_formula_weight         1071.93
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                109.274(4)
_cell_angle_beta                 96.649(3)
_cell_angle_gamma                109.556(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0240(10)
_cell_length_b                   15.0242(13)
_cell_length_c                   18.1498(16)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    123
_cell_measurement_theta_max      68
_cell_measurement_theta_min      3
_cell_volume                     2586.0(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31667
_diffrn_reflns_theta_full        68.210
_diffrn_reflns_theta_max         68.215
_diffrn_reflns_theta_min         2.667
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.947
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1101.600
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.14
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8916
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.0006590
_refine_ls_shift/su_mean         0.0000265
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 10.4 15.9 7.57 1.92 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1770
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1770
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                8640
_reflns_number_total             8960
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0673
_oxford_refine_ls_scale          0.10835(5)
_oxford_reflns_number_all        8921
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-3857.cif
_cod_data_source_block           SK038_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2586.0(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C52.60 H48 Cl2 Cu1 F6 N2 O1.40 P3'
_cod_database_code               7234714
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.31696(4) 0.84019(3) 0.16504(3) 0.0194 1.0000 Uani . . . . . .
P2 P 0.38936(8) 0.89946(6) 0.30099(5) 0.0205 1.0000 Uani . . . . . .
N10 N 0.1372(3) 0.7179(2) 0.12312(17) 0.0270 1.0000 Uani . . . . . .
C13 C 0.0349(4) 0.7385(3) 0.1004(2) 0.0309 1.0000 Uani . . . . . .
C14 C -0.0965(4) 0.6620(3) 0.0728(2) 0.0395 1.0000 Uani . . . . . .
C15 C -0.1173(4) 0.5672(3) 0.0710(2) 0.0404 1.0000 Uani . . . . . .
C16 C -0.0089(4) 0.5444(3) 0.0937(2) 0.0362 1.0000 Uani . . . . . .
C17 C 0.1159(4) 0.6209(3) 0.1190(2) 0.0294 1.0000 Uani . . . . . .
C19 C 0.0653(4) 0.8443(3) 0.1064(2) 0.0326 1.0000 Uani . . . . . .
N20 N 0.1980(3) 0.9099(2) 0.13305(16) 0.0273 1.0000 Uani . . . . . .
C22 C 0.2334(4) 1.0072(3) 0.1413(2) 0.0353 1.0000 Uani . . . . . .
C23 C 0.3774(5) 1.0739(3) 0.1706(2) 0.0401 1.0000 Uani . . . . . .
C24 C 0.1386(5) 1.0460(4) 0.1238(3) 0.0496 1.0000 Uani . . . . . .
C25 C 0.0068(5) 0.9801(4) 0.0967(3) 0.0561 1.0000 Uani . . . . . .
C26 C -0.0312(5) 0.8795(4) 0.0875(3) 0.0472 1.0000 Uani . . . . . .
P29 P 0.47238(8) 0.81643(6) 0.09996(5) 0.0186 1.0000 Uani . . . . . .
C31 C 0.5554(3) 0.7439(2) 0.13308(19) 0.0215 1.0000 Uani . . . . . .
C32 C 0.4819(4) 0.6386(3) 0.1080(2) 0.0307 1.0000 Uani . . . . . .
C33 C 0.5338(4) 0.5785(3) 0.1344(3) 0.0385 1.0000 Uani . . . . . .
C34 C 0.6595(4) 0.6238(3) 0.1867(3) 0.0364 1.0000 Uani . . . . . .
C35 C 0.7322(4) 0.7271(3) 0.2111(2) 0.0372 1.0000 Uani . . . . . .
C36 C 0.6818(3) 0.7878(3) 0.1848(2) 0.0278 1.0000 Uani . . . . . .
C39 C 0.2858(3) 0.7114(2) -0.0485(2) 0.0220 1.0000 Uani . . . . . .
C40 C 0.4179(3) 0.7432(2) -0.00893(19) 0.0208 1.0000 Uani . . . . . .
C41 C 0.5041(3) 0.7156(2) -0.0534(2) 0.0238 1.0000 Uani . . . . . .
C42 C 0.4597(3) 0.6593(3) -0.1361(2) 0.0253 1.0000 Uani . . . . . .
C43 C 0.3279(4) 0.6280(3) -0.1747(2) 0.0277 1.0000 Uani . . . . . .
C44 C 0.2405(3) 0.6531(3) -0.1312(2) 0.0264 1.0000 Uani . . . . . .
O47 O 0.6277(2) 0.98311(16) 0.25320(13) 0.0218 1.0000 Uani . . . . . .
C48 C 0.6672(3) 1.0107(2) 0.19081(19) 0.0219 1.0000 Uani . . . . . .
C49 C 0.6059(3) 0.9367(2) 0.1129(2) 0.0216 1.0000 Uani . . . . . .
C50 C 0.6395(4) 0.9649(3) 0.0495(2) 0.0255 1.0000 Uani . . . . . .
C51 C 0.7311(4) 1.0630(3) 0.0657(2) 0.0287 1.0000 Uani . . . . . .
C52 C 0.7927(4) 1.1342(3) 0.1449(2) 0.0277 1.0000 Uani . . . . . .
C53 C 0.7611(3) 1.1089(2) 0.2095(2) 0.0248 1.0000 Uani . . . . . .
C54 C 0.8225(4) 1.1797(3) 0.2986(2) 0.0274 1.0000 Uani . . . . . .
C55 C 0.7101(4) 1.1616(3) 0.3407(2) 0.0254 1.0000 Uani . . . . . .
C56 C 0.6176(3) 1.0616(2) 0.31580(18) 0.0223 1.0000 Uani . . . . . .
C58 C 0.5102(3) 1.0330(3) 0.34875(19) 0.0238 1.0000 Uani . . . . . .
C59 C 0.4970(4) 1.1109(3) 0.4116(2) 0.0271 1.0000 Uani . . . . . .
C60 C 0.5875(4) 1.2117(3) 0.4380(2) 0.0310 1.0000 Uani . . . . . .
C63 C 0.2584(4) 0.8725(3) 0.4226(2) 0.0284 1.0000 Uani . . . . . .
C64 C 0.2612(3) 0.9005(3) 0.3562(2) 0.0242 1.0000 Uani . . . . . .
C67 C 0.1611(4) 0.9295(3) 0.3311(2) 0.0353 1.0000 Uani . . . . . .
C68 C 0.0624(4) 0.9312(4) 0.3717(2) 0.0419 1.0000 Uani . . . . . .
C69 C 0.0594(4) 0.9011(3) 0.4356(2) 0.0387 1.0000 Uani . . . . . .
C70 C 0.1569(4) 0.8725(3) 0.4612(2) 0.0367 1.0000 Uani . . . . . .
C71 C 0.6929(4) 1.2371(3) 0.4027(2) 0.0311 1.0000 Uani . . . . . .
C72 C 0.9272(4) 1.1465(3) 0.3329(2) 0.0341 1.0000 Uani . . . . . .
C73 C 0.8896(4) 1.2927(3) 0.3115(2) 0.0349 1.0000 Uani . . . . . .
C76 C 0.4716(3) 0.8296(3) 0.33809(19) 0.0222 1.0000 Uani . . . . . .
C78 C 0.4085(4) 0.7227(3) 0.3088(2) 0.0357 1.0000 Uani . . . . . .
C79 C 0.4657(5) 0.6667(3) 0.3362(3) 0.0472 1.0000 Uani . . . . . .
C80 C 0.5873(5) 0.7157(3) 0.3923(2) 0.0401 1.0000 Uani . . . . . .
C81 C 0.6517(4) 0.8211(3) 0.4210(2) 0.0340 1.0000 Uani . . . . . .
C82 C 0.5944(3) 0.8777(3) 0.3942(2) 0.0267 1.0000 Uani . . . . . .
P84 P 0.16951(9) 0.35952(7) 0.15737(6) 0.0308 1.0000 Uani . . . . . .
F85 F 0.3113(2) 0.4091(2) 0.22135(16) 0.0490 1.0000 Uani . . . . . .
F86 F 0.2203(2) 0.2866(2) 0.09413(15) 0.0481 1.0000 Uani . . . . . .
F89 F 0.1187(3) 0.2744(2) 0.19428(17) 0.0509 1.0000 Uani . . . . . .
F90 F 0.1169(3) 0.4308(2) 0.22054(17) 0.0521 1.0000 Uani . . . . . .
F92 F 0.0272(2) 0.30916(19) 0.09449(15) 0.0418 1.0000 Uani . . . . . .
F93 F 0.2217(3) 0.4458(2) 0.1229(2) 0.0579 1.0000 Uani . . . . . .
Cl95 Cl 1.0131(3) 1.41956(16) 0.56146(12) 0.1230 1.0000 Uani . . . . . .
C96 C 0.9333(8) 1.4043(5) 0.6348(4) 0.0843 1.0000 Uani . . . . . .
Cl97 Cl 1.01826(19) 1.37703(13) 0.70522(9) 0.0864 1.0000 Uani . . . . . .
C1 C 0.6958(10) 0.7259(8) 0.6173(6) 0.036(2) 0.4000 Uiso . . . . . .
O2 O 0.6705(8) 0.5964(6) 0.5149(5) 0.0517(19) 0.4000 Uiso D . . . . .
C4 C 0.6200(14) 0.4638(11) 0.3880(6) 0.061(3) 0.4000 Uiso D . . . . .
C5 C 0.7147(13) 0.6346(9) 0.5986(7) 0.050(3) 0.4000 Uiso . . . . . .
C6 C 0.6639(12) 0.4970(7) 0.4767(5) 0.050(3) 0.4000 Uiso D . . . . .
H141 H -0.1693 0.6771 0.0557 0.0474 1.0000 Uiso R . . . . .
H151 H -0.2053 0.5160 0.0543 0.0484 1.0000 Uiso R . . . . .
H161 H -0.0217 0.4777 0.0915 0.0435 1.0000 Uiso R . . . . .
H171 H 0.1902 0.6064 0.1343 0.0352 1.0000 Uiso R . . . . .
H231 H 0.3904 1.1411 0.1740 0.0481 1.0000 Uiso R . . . . .
H232 H 0.4109 1.0770 0.2224 0.0481 1.0000 Uiso R . . . . .
H233 H 0.4233 1.0464 0.1341 0.0481 1.0000 Uiso R . . . . .
H241 H 0.1651 1.1158 0.1305 0.0595 1.0000 Uiso R . . . . .
H251 H -0.0588 1.0045 0.0842 0.0673 1.0000 Uiso R . . . . .
H261 H -0.1225 0.8341 0.0684 0.0567 1.0000 Uiso R . . . . .
H321 H 0.3955 0.6075 0.0725 0.0368 1.0000 Uiso R . . . . .
H331 H 0.4833 0.5067 0.1167 0.0462 1.0000 Uiso R . . . . .
H341 H 0.6950 0.5835 0.2055 0.0436 1.0000 Uiso R . . . . .
H351 H 0.8186 0.7578 0.2465 0.0447 1.0000 Uiso R . . . . .
H361 H 0.7338 0.8592 0.2021 0.0334 1.0000 Uiso R . . . . .
H391 H 0.2261 0.7297 -0.0189 0.0264 1.0000 Uiso R . . . . .
H411 H 0.5941 0.7356 -0.0267 0.0286 1.0000 Uiso R . . . . .
H421 H 0.5197 0.6424 -0.1662 0.0304 1.0000 Uiso R . . . . .
H431 H 0.2972 0.5890 -0.2313 0.0332 1.0000 Uiso R . . . . .
H441 H 0.1497 0.6305 -0.1577 0.0316 1.0000 Uiso R . . . . .
H501 H 0.5995 0.9169 -0.0048 0.0306 1.0000 Uiso R . . . . .
H511 H 0.7521 1.0818 0.0222 0.0344 1.0000 Uiso R . . . . .
H521 H 0.8567 1.2004 0.1548 0.0333 1.0000 Uiso R . . . . .
H591 H 0.4257 1.0945 0.4362 0.0325 1.0000 Uiso R . . . . .
H601 H 0.5776 1.2640 0.4806 0.0372 1.0000 Uiso R . . . . .
H631 H 0.3262 0.8535 0.4412 0.0341 1.0000 Uiso R . . . . .
H671 H 0.1607 0.9481 0.2859 0.0424 1.0000 Uiso R . . . . .
H681 H -0.0036 0.9533 0.3554 0.0503 1.0000 Uiso R . . . . .
H691 H -0.0103 0.9002 0.4620 0.0464 1.0000 Uiso R . . . . .
H701 H 0.1550 0.8526 0.5058 0.0441 1.0000 Uiso R . . . . .
H711 H 0.7537 1.3068 0.4211 0.0373 1.0000 Uiso R . . . . .
H721 H 0.9665 1.1898 0.3884 0.0409 1.0000 Uiso R . . . . .
H722 H 0.9941 1.1520 0.3041 0.0409 1.0000 Uiso R . . . . .
H723 H 0.8852 1.0773 0.3273 0.0409 1.0000 Uiso R . . . . .
H731 H 0.9261 1.3337 0.3676 0.0419 1.0000 Uiso R . . . . .
H732 H 0.9586 1.3010 0.2843 0.0419 1.0000 Uiso R . . . . .
H733 H 0.8257 1.3136 0.2907 0.0419 1.0000 Uiso R . . . . .
H781 H 0.3253 0.6881 0.2696 0.0428 1.0000 Uiso R . . . . .
H791 H 0.4211 0.5940 0.3162 0.0566 1.0000 Uiso R . . . . .
H801 H 0.6263 0.6770 0.4110 0.0481 1.0000 Uiso R . . . . .
H811 H 0.7358 0.8551 0.4594 0.0408 1.0000 Uiso R . . . . .
H821 H 0.6396 0.9503 0.4144 0.0320 1.0000 Uiso R . . . . .
H961 H 0.9227 1.4660 0.6622 0.1012 1.0000 Uiso R . . . . .
H962 H 0.8483 1.3494 0.6096 0.1012 1.0000 Uiso R . . . . .
H11 H 0.7220 0.7629 0.6742 0.0437 0.4000 Uiso R . . . . .
H12 H 0.7478 0.7664 0.5928 0.0437 0.4000 Uiso R . . . . .
H13 H 0.6044 0.7106 0.5977 0.0437 0.4000 Uiso R . . . . .
H41 H 0.6153 0.3962 0.3618 0.0728 0.4000 Uiso R . . . . .
H42 H 0.6818 0.5094 0.3711 0.0728 0.4000 Uiso R . . . . .
H43 H 0.5346 0.4646 0.3744 0.0728 0.4000 Uiso R . . . . .
H51 H 0.8056 0.6466 0.6157 0.0602 0.4000 Uiso R . . . . .
H52 H 0.6622 0.5908 0.6207 0.0602 0.4000 Uiso R . . . . .
H61 H 0.7493 0.4963 0.4904 0.0600 0.4000 Uiso R . . . . .
H62 H 0.6022 0.4515 0.4937 0.0600 0.4000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Cu1 . N10 . 110.97(8) yes
P2 . Cu1 . N20 . 111.07(8) yes
N10 . Cu1 . N20 . 80.97(12) yes
P2 . Cu1 . P29 . 113.38(3) yes
N10 . Cu1 . P29 . 115.10(8) yes
N20 . Cu1 . P29 . 121.22(8) yes
Cu1 . P2 . C58 . 114.30(11) yes
Cu1 . P2 . C64 . 115.49(11) yes
C58 . P2 . C64 . 102.47(15) yes
Cu1 . P2 . C76 . 115.70(10) yes
C58 . P2 . C76 . 103.78(15) yes
C64 . P2 . C76 . 103.41(15) yes
Cu1 . N10 . C13 . 114.6(2) yes
Cu1 . N10 . C17 . 125.9(2) yes
C13 . N10 . C17 . 119.5(3) yes
N10 . C13 . C14 . 120.8(4) yes
N10 . C13 . C19 . 116.5(3) yes
C14 . C13 . C19 . 122.6(3) yes
C13 . C14 . C15 . 119.4(4) yes
C13 . C14 . H141 . 120.3 no
C15 . C14 . H141 . 120.3 no
C14 . C15 . C16 . 120.0(4) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 120.0 no
C15 . C16 . C17 . 118.1(4) yes
C15 . C16 . H161 . 120.9 no
C17 . C16 . H161 . 120.9 no
N10 . C17 . C16 . 122.2(3) yes
N10 . C17 . H171 . 118.9 no
C16 . C17 . H171 . 118.9 no
C13 . C19 . N20 . 116.1(3) yes
C13 . C19 . C26 . 123.8(4) yes
N20 . C19 . C26 . 120.1(4) yes
C19 . N20 . Cu1 . 111.6(2) yes
C19 . N20 . C22 . 119.7(3) yes
Cu1 . N20 . C22 . 128.4(3) yes
N20 . C22 . C23 . 117.1(3) yes
N20 . C22 . C24 . 121.8(4) yes
C23 . C22 . C24 . 121.1(4) yes
C22 . C23 . H231 . 109.5 no
C22 . C23 . H232 . 109.5 no
H231 . C23 . H232 . 109.5 no
C22 . C23 . H233 . 109.5 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C22 . C24 . C25 . 118.2(4) yes
C22 . C24 . H241 . 120.9 no
C25 . C24 . H241 . 120.9 no
C24 . C25 . C26 . 120.7(4) yes
C24 . C25 . H251 . 119.6 no
C26 . C25 . H251 . 119.6 no
C19 . C26 . C25 . 119.5(4) yes
C19 . C26 . H261 . 120.3 no
C25 . C26 . H261 . 120.3 no
Cu1 . P29 . C31 . 113.34(10) yes
Cu1 . P29 . C40 . 117.69(11) yes
C31 . P29 . C40 . 101.42(14) yes
Cu1 . P29 . C49 . 113.30(10) yes
C31 . P29 . C49 . 105.56(15) yes
C40 . P29 . C49 . 104.10(14) yes
P29 . C31 . C32 . 116.8(2) yes
P29 . C31 . C36 . 124.4(3) yes
C32 . C31 . C36 . 118.7(3) yes
C31 . C32 . C33 . 120.8(3) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . C34 . 119.6(4) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 120.2 no
C33 . C34 . C35 . 119.7(3) yes
C33 . C34 . H341 . 120.1 no
C35 . C34 . H341 . 120.1 no
C34 . C35 . C36 . 121.2(3) yes
C34 . C35 . H351 . 119.4 no
C36 . C35 . H351 . 119.4 no
C31 . C36 . C35 . 120.0(3) yes
C31 . C36 . H361 . 120.0 no
C35 . C36 . H361 . 120.0 no
C40 . C39 . C44 . 120.4(3) yes
C40 . C39 . H391 . 119.8 no
C44 . C39 . H391 . 119.8 no
P29 . C40 . C39 . 119.1(2) yes
P29 . C40 . C41 . 121.9(2) yes
C39 . C40 . C41 . 119.0(3) yes
C40 . C41 . C42 . 120.7(3) yes
C40 . C41 . H411 . 119.6 no
C42 . C41 . H411 . 119.6 no
C41 . C42 . C43 . 119.7(3) yes
C41 . C42 . H421 . 120.1 no
C43 . C42 . H421 . 120.2 no
C42 . C43 . C44 . 120.3(3) yes
C42 . C43 . H431 . 119.9 no
C44 . C43 . H431 . 119.9 no
C39 . C44 . C43 . 119.9(3) yes
C39 . C44 . H441 . 120.0 no
C43 . C44 . H441 . 120.0 no
C48 . O47 . C56 . 114.1(2) yes
O47 . C48 . C49 . 116.4(3) yes
O47 . C48 . C53 . 119.2(3) yes
C49 . C48 . C53 . 124.4(3) yes
P29 . C49 . C48 . 117.9(2) yes
P29 . C49 . C50 . 124.5(3) yes
C48 . C49 . C50 . 117.1(3) yes
C49 . C50 . C51 . 120.2(3) yes
C49 . C50 . H501 . 119.9 no
C51 . C50 . H501 . 119.9 no
C50 . C51 . C52 . 120.9(3) yes
C50 . C51 . H511 . 119.5 no
C52 . C51 . H511 . 119.5 no
C51 . C52 . C53 . 120.5(3) yes
C51 . C52 . H521 . 119.8 no
C53 . C52 . H521 . 119.8 no
C52 . C53 . C48 . 116.9(3) yes
C52 . C53 . C54 . 125.4(3) yes
C48 . C53 . C54 . 117.7(3) yes
C53 . C54 . C55 . 106.5(3) yes
C53 . C54 . C72 . 108.3(3) yes
C55 . C54 . C72 . 108.6(3) yes
C53 . C54 . C73 . 112.5(3) yes
C55 . C54 . C73 . 111.8(3) yes
C72 . C54 . C73 . 109.1(3) yes
C54 . C55 . C56 . 117.4(3) yes
C54 . C55 . C71 . 125.5(3) yes
C56 . C55 . C71 . 117.1(3) yes
O47 . C56 . C55 . 119.9(3) yes
O47 . C56 . C58 . 116.0(3) yes
C55 . C56 . C58 . 124.1(3) yes
P2 . C58 . C56 . 117.6(2) yes
P2 . C58 . C59 . 124.9(3) yes
C56 . C58 . C59 . 117.2(3) yes
C58 . C59 . C60 . 120.3(3) yes
C58 . C59 . H591 . 119.8 no
C60 . C59 . H591 . 119.8 no
C59 . C60 . C71 . 120.6(3) yes
C59 . C60 . H601 . 119.7 no
C71 . C60 . H601 . 119.7 no
C64 . C63 . C70 . 120.2(3) yes
C64 . C63 . H631 . 119.9 no
C70 . C63 . H631 . 119.9 no
P2 . C64 . C63 . 122.7(3) yes
P2 . C64 . C67 . 118.9(3) yes
C63 . C64 . C67 . 118.5(3) yes
C64 . C67 . C68 . 120.4(4) yes
C64 . C67 . H671 . 119.8 no
C68 . C67 . H671 . 119.8 no
C67 . C68 . C69 . 120.3(4) yes
C67 . C68 . H681 . 119.8 no
C69 . C68 . H681 . 119.8 no
C68 . C69 . C70 . 120.1(3) yes
C68 . C69 . H691 . 120.0 no
C70 . C69 . H691 . 120.0 no
C63 . C70 . C69 . 120.5(4) yes
C63 . C70 . H701 . 119.8 no
C69 . C70 . H701 . 119.7 no
C60 . C71 . C55 . 120.7(3) yes
C60 . C71 . H711 . 119.6 no
C55 . C71 . H711 . 119.6 no
C54 . C72 . H721 . 109.5 no
C54 . C72 . H722 . 109.5 no
H721 . C72 . H722 . 109.5 no
C54 . C72 . H723 . 109.5 no
H721 . C72 . H723 . 109.5 no
H722 . C72 . H723 . 109.5 no
C54 . C73 . H731 . 109.5 no
C54 . C73 . H732 . 109.5 no
H731 . C73 . H732 . 109.5 no
C54 . C73 . H733 . 109.5 no
H731 . C73 . H733 . 109.5 no
H732 . C73 . H733 . 109.5 no
P2 . C76 . C78 . 118.6(3) yes
P2 . C76 . C82 . 123.2(3) yes
C78 . C76 . C82 . 118.2(3) yes
C76 . C78 . C79 . 120.7(4) yes
C76 . C78 . H781 . 119.6 no
C79 . C78 . H781 . 119.6 no
C78 . C79 . C80 . 120.4(4) yes
C78 . C79 . H791 . 119.8 no
C80 . C79 . H791 . 119.8 no
C79 . C80 . C81 . 119.6(3) yes
C79 . C80 . H801 . 120.2 no
C81 . C80 . H801 . 120.2 no
C80 . C81 . C82 . 120.3(4) yes
C80 . C81 . H811 . 119.9 no
C82 . C81 . H811 . 119.9 no
C76 . C82 . C81 . 120.8(3) yes
C76 . C82 . H821 . 119.6 no
C81 . C82 . H821 . 119.6 no
F85 . P84 . F86 . 90.11(13) yes
F85 . P84 . F89 . 89.13(15) yes
F86 . P84 . F89 . 90.17(15) yes
F85 . P84 . F90 . 90.35(14) yes
F86 . P84 . F90 . 179.07(15) yes
F89 . P84 . F90 . 89.04(15) yes
F85 . P84 . F92 . 179.06(15) yes
F86 . P84 . F92 . 90.14(13) yes
F89 . P84 . F92 . 89.96(14) yes
F90 . P84 . F92 . 89.38(14) yes
F85 . P84 . F93 . 89.80(16) yes
F86 . P84 . F93 . 90.66(16) yes
F89 . P84 . F93 . 178.64(17) yes
F90 . P84 . F93 . 90.14(16) yes
F92 . P84 . F93 . 91.11(15) yes
Cl95 . C96 . Cl97 . 113.5(5) yes
Cl95 . C96 . H961 . 108.5 no
Cl97 . C96 . H961 . 108.4 no
Cl95 . C96 . H962 . 108.4 no
Cl97 . C96 . H962 . 108.4 no
H961 . C96 . H962 . 109.5 no
C5 . C1 . H11 . 109.5 no
C5 . C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no
C5 . C1 . H13 . 109.4 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
C5 . O2 . C6 . 112.8(8) yes
C6 . C4 . H41 . 109.5 no
C6 . C4 . H42 . 109.5 no
H41 . C4 . H42 . 109.5 no
C6 . C4 . H43 . 109.4 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 109.5 no
C1 . C5 . O2 . 98.4(9) yes
C1 . C5 . H51 . 112.1 no
O2 . C5 . H51 . 112.1 no
C1 . C5 . H52 . 112.3 no
O2 . C5 . H52 . 112.2 no
H51 . C5 . H52 . 109.5 no
C4 . C6 . O2 . 109.2(9) yes
C4 . C6 . H61 . 109.5 no
O2 . C6 . H61 . 109.5 no
C4 . C6 . H62 . 109.6 no
O2 . C6 . H62 . 109.6 no
H61 . C6 . H62 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . P2 . 2.2662(9) yes
Cu1 . N10 . 2.042(3) yes
Cu1 . N20 . 2.073(3) yes
Cu1 . P29 . 2.2489(9) yes
P2 . C58 . 1.829(3) yes
P2 . C64 . 1.826(3) yes
P2 . C76 . 1.828(3) yes
N10 . C13 . 1.323(5) yes
N10 . C17 . 1.370(5) yes
C13 . C14 . 1.417(6) yes
C13 . C19 . 1.473(6) yes
C14 . C15 . 1.354(6) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.403(6) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.368(5) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C19 . N20 . 1.380(5) yes
C19 . C26 . 1.392(5) yes
N20 . C22 . 1.331(5) yes
C22 . C23 . 1.482(6) yes
C22 . C24 . 1.409(6) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . C25 . 1.371(8) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.373(7) yes
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
P29 . C31 . 1.832(3) yes
P29 . C40 . 1.823(3) yes
P29 . C49 . 1.829(3) yes
C31 . C32 . 1.396(5) yes
C31 . C36 . 1.390(5) yes
C32 . C33 . 1.393(5) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.386(6) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.370(6) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.390(5) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C39 . C40 . 1.389(5) yes
C39 . C44 . 1.390(5) yes
C39 . H391 . 0.950 no
C40 . C41 . 1.395(4) yes
C41 . C42 . 1.387(5) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.383(5) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.385(5) yes
C43 . H431 . 0.950 no
C44 . H441 . 0.950 no
O47 . C48 . 1.395(4) yes
O47 . C56 . 1.388(4) yes
C48 . C49 . 1.390(5) yes
C48 . C53 . 1.389(5) yes
C49 . C50 . 1.399(5) yes
C50 . C51 . 1.387(5) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.395(5) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.393(5) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.528(5) yes
C54 . C55 . 1.525(5) yes
C54 . C72 . 1.548(5) yes
C54 . C73 . 1.530(5) yes
C55 . C56 . 1.387(5) yes
C55 . C71 . 1.392(5) yes
C56 . C58 . 1.392(5) yes
C58 . C59 . 1.401(5) yes
C59 . C60 . 1.385(5) yes
C59 . H591 . 0.950 no
C60 . C71 . 1.395(5) yes
C60 . H601 . 0.950 no
C63 . C64 . 1.401(5) yes
C63 . C70 . 1.387(5) yes
C63 . H631 . 0.950 no
C64 . C67 . 1.397(5) yes
C67 . C68 . 1.386(5) yes
C67 . H671 . 0.950 no
C68 . C69 . 1.377(6) yes
C68 . H681 . 0.950 no
C69 . C70 . 1.372(6) yes
C69 . H691 . 0.950 no
C70 . H701 . 0.950 no
C71 . H711 . 0.950 no
C72 . H721 . 0.950 no
C72 . H722 . 0.950 no
C72 . H723 . 0.950 no
C73 . H731 . 0.950 no
C73 . H732 . 0.950 no
C73 . H733 . 0.950 no
C76 . C78 . 1.395(5) yes
C76 . C82 . 1.390(5) yes
C78 . C79 . 1.384(6) yes
C78 . H781 . 0.950 no
C79 . C80 . 1.380(6) yes
C79 . H791 . 0.950 no
C80 . C81 . 1.378(6) yes
C80 . H801 . 0.950 no
C81 . C82 . 1.386(5) yes
C81 . H811 . 0.950 no
C82 . H821 . 0.950 no
P84 . F85 . 1.605(3) yes
P84 . F86 . 1.600(2) yes
P84 . F89 . 1.603(3) yes
P84 . F90 . 1.599(2) yes
P84 . F92 . 1.599(2) yes
P84 . F93 . 1.588(3) yes
Cl95 . C96 . 1.714(7) yes
C96 . Cl97 . 1.732(8) yes
C96 . H961 . 0.950 no
C96 . H962 . 0.950 no
C1 . C5 . 1.393(15) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
O2 . C5 . 1.393(15) yes
O2 . C6 . 1.395(5) yes
C4 . C6 . 1.485(5) yes
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C4 . H43 . 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
