#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:49:41 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240740.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_7240740
loop_
_publ_author_name
'Keller, Sarah'
'Prescimone, Alessandro'
'La Placa, Maria-Grazia'
'Junquera-Hernández, José M.'
'Bolink, Henk J.'
'Constable, Edwin C.'
'Sessolo, Michele'
'Ortí, Enrique'
'Housecroft, Catherine E.'
_publ_section_title
;
 The shiny side of copper: bringing copper(i) light-emitting
 electrochemical cells closer to application
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              22631
_journal_page_last               22644
_journal_paper_doi               10.1039/D0RA03824E
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_compound_source        'Sarah Keller'
_chemical_formula_moiety         'C51 H44 Cu1 F6 N2 O1 P3'
_chemical_formula_sum            'C51 H44 Cu F6 N2 O P3'
_chemical_formula_weight         971.38
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             18-04-11
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2020-01-17 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.835(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1954(10)
_cell_length_b                   21.104(2)
_cell_length_c                   10.7666(10)
_cell_measurement_reflns_used    8473
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      4
_cell_volume                     2258.7(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.970
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            18116
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.044
_diffrn_reflns_theta_min         4.190
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.246
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details 'Flack (1983), 3223 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.062(7)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.0011488
_refine_ls_shift/su_mean         0.0000356
_refine_ls_structure_factor_coef F
_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: 
 0.161 0.142 0.636E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0220
_refine_ls_wR_factor_gt          0.0220
_refine_ls_wR_factor_ref         0.0219
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              25
_reflns_limit_k_min              -23
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                7456
_reflns_number_total             7503
_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   0.0194
_oxford_refine_ls_scale          0.18697(12)
_oxford_reflns_number_all        7470
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title 'SK173_123K_0m in P2(1)'
_cod_data_source_file            d0ra03824e2.cif
_cod_data_source_block           global
_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
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240738--7240744.cif.
;
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C51 H44 Cu1 F6 N2 O1 P3'
_cod_database_code               7240740
_iucr_refine_instruction_details_constraints
;
#
# Punched on 11/04/18 at 13:28:29
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   5,X'S) H   (  53,X'S) H   (  51,X'S) H   (  52,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 132,X'S) H   ( 131,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  39,X'S) H   ( 392,X'S) H   ( 391,X'S) H   ( 393,X'S) 
RIDE C   (  40,X'S) H   ( 403,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 11/04/18 at 13:28:29
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-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 0.549621(17) 0.24654(2) 0.277625(15) 0.0127 1.0000 Uani . . . . . .
N2 N 0.55680(10) 0.18821(6) 0.12718(10) 0.0153 1.0000 Uani . . . . . .
C3 C 0.49225(13) 0.13290(7) 0.10118(12) 0.0170 1.0000 Uani . . . . . .
C4 C 0.52362(14) 0.08772(7) 0.01796(12) 0.0202 1.0000 Uani . . . . . .
C5 C 0.44603(16) 0.02692(7) -0.00480(14) 0.0272 1.0000 Uani . . . . . .
C6 C 0.62809(14) 0.10274(7) -0.04096(13) 0.0228 1.0000 Uani . . . . . .
C7 C 0.69391(14) 0.15988(8) -0.01776(13) 0.0215 1.0000 Uani . . . . . .
C8 C 0.65678(12) 0.20261(7) 0.06758(12) 0.0163 1.0000 Uani . . . . . .
C9 C 0.72463(12) 0.26375(7) 0.10282(12) 0.0167 1.0000 Uani . . . . . .
C10 C 0.80582(14) 0.29341(8) 0.03117(13) 0.0234 1.0000 Uani . . . . . .
C11 C 0.86596(14) 0.35054(8) 0.07205(14) 0.0247 1.0000 Uani . . . . . .
C12 C 0.84726(13) 0.37826(7) 0.18380(13) 0.0212 1.0000 Uani . . . . . .
C13 C 0.91567(16) 0.43829(8) 0.23748(16) 0.0303 1.0000 Uani . . . . . .
C14 C 0.76385(13) 0.34587(7) 0.24890(13) 0.0179 1.0000 Uani . . . . . .
N15 N 0.70367(10) 0.29090(6) 0.21078(10) 0.0154 1.0000 Uani . . . . . .
P16 P 0.60049(3) 0.19444(3) 0.46456(3) 0.0124 1.0000 Uani . . . . . .
C17 C 0.68833(12) 0.11927(6) 0.46345(12) 0.0152 1.0000 Uani . . . . . .
C18 C 0.77277(14) 0.11270(7) 0.37850(13) 0.0202 1.0000 Uani . . . . . .
C19 C 0.84850(15) 0.05807(8) 0.37710(14) 0.0256 1.0000 Uani . . . . . .
C20 C 0.83912(16) 0.00914(8) 0.46044(15) 0.0292 1.0000 Uani . . . . . .
C21 C 0.75481(17) 0.01478(8) 0.54473(16) 0.0304 1.0000 Uani . . . . . .
C22 C 0.67948(15) 0.06941(7) 0.54680(15) 0.0243 1.0000 Uani . . . . . .
C23 C 0.46049(13) 0.17794(6) 0.54036(12) 0.0148 1.0000 Uani . . . . . .
C24 C 0.33855(14) 0.15818(6) 0.46266(13) 0.0187 1.0000 Uani . . . . . .
C25 C 0.22829(14) 0.14587(7) 0.51592(15) 0.0246 1.0000 Uani . . . . . .
C26 C 0.23860(14) 0.15391(7) 0.64568(15) 0.0262 1.0000 Uani . . . . . .
C27 C 0.35808(16) 0.17449(8) 0.72264(14) 0.0262 1.0000 Uani . . . . . .
C28 C 0.46922(14) 0.18639(7) 0.67024(13) 0.0199 1.0000 Uani . . . . . .
C29 C 0.71888(12) 0.23852(7) 0.58658(11) 0.0142 1.0000 Uani . . . . . .
C30 C 0.83889(13) 0.21441(7) 0.66110(12) 0.0176 1.0000 Uani . . . . . .
C31 C 0.92962(12) 0.25509(7) 0.73879(12) 0.0192 1.0000 Uani . . . . . .
C32 C 0.90286(13) 0.31954(7) 0.74211(12) 0.0183 1.0000 Uani . . . . . .
C33 C 0.78178(13) 0.34482(7) 0.67300(12) 0.0165 1.0000 Uani . . . . . .
C34 C 0.69210(12) 0.30269(7) 0.59804(11) 0.0143 1.0000 Uani . . . . . .
O35 O 0.56874(8) 0.32448(5) 0.52817(8) 0.0139 1.0000 Uani . . . . . .
C36 C 0.57362(12) 0.38410(6) 0.47393(12) 0.0141 1.0000 Uani . . . . . .
C37 C 0.66095(13) 0.42961(7) 0.53953(13) 0.0171 1.0000 Uani . . . . . .
C38 C 0.73854(13) 0.41392(7) 0.67437(13) 0.0200 1.0000 Uani . . . . . .
C39 C 0.63960(17) 0.42073(8) 0.76302(14) 0.0299 1.0000 Uani . . . . . .
C40 C 0.85864(17) 0.45809(8) 0.71863(16) 0.0317 1.0000 Uani . . . . . .
C41 C 0.66921(14) 0.48707(7) 0.47826(14) 0.0210 1.0000 Uani . . . . . .
C42 C 0.59004(14) 0.49812(7) 0.35713(14) 0.0208 1.0000 Uani . . . . . .
C43 C 0.50201(13) 0.45219(7) 0.29557(13) 0.0180 1.0000 Uani . . . . . .
C44 C 0.49146(12) 0.39344(6) 0.35300(12) 0.0140 1.0000 Uani . . . . . .
P45 P 0.40000(3) 0.32549(3) 0.26874(3) 0.0116 1.0000 Uani . . . . . .
C46 C 0.25437(12) 0.31308(6) 0.33876(12) 0.0144 1.0000 Uani . . . . . .
C47 C 0.15543(13) 0.27221(7) 0.27279(13) 0.0185 1.0000 Uani . . . . . .
C48 C 0.04552(13) 0.25667(7) 0.32311(14) 0.0229 1.0000 Uani . . . . . .
C49 C 0.03415(14) 0.28169(8) 0.43957(14) 0.0243 1.0000 Uani . . . . . .
C50 C 0.13296(15) 0.32177(8) 0.50587(14) 0.0255 1.0000 Uani . . . . . .
C51 C 0.24356(14) 0.33769(7) 0.45600(13) 0.0191 1.0000 Uani . . . . . .
C52 C 0.32536(12) 0.35862(7) 0.11167(12) 0.0158 1.0000 Uani . . . . . .
C53 C 0.36740(14) 0.33488(7) 0.00686(13) 0.0217 1.0000 Uani . . . . . .
C54 C 0.31873(16) 0.36149(9) -0.11364(15) 0.0310 1.0000 Uani . . . . . .
C55 C 0.22960(15) 0.41151(8) -0.12818(14) 0.0294 1.0000 Uani . . . . . .
C56 C 0.18520(14) 0.43503(7) -0.02432(14) 0.0257 1.0000 Uani . . . . . .
C57 C 0.23099(13) 0.40781(7) 0.09520(13) 0.0206 1.0000 Uani . . . . . .
P58 P 0.06943(4) 0.10705(3) 0.02272(3) 0.0222 1.0000 Uani . . . . . .
F59 F -0.03429(9) 0.08465(5) 0.10605(9) 0.0358 1.0000 Uani . . . . . .
F60 F 0.17300(11) 0.12836(7) -0.05980(10) 0.0501 1.0000 Uani . . . . . .
F61 F 0.02109(10) 0.17842(5) 0.03101(10) 0.0372 1.0000 Uani . . . . . .
F62 F 0.18293(9) 0.11620(5) 0.15121(9) 0.0348 1.0000 Uani . . . . . .
F63 F 0.11593(11) 0.03481(5) 0.01532(10) 0.0422 1.0000 Uani . . . . . .
F64 F -0.04536(10) 0.09738(6) -0.10461(9) 0.0415 1.0000 Uani . . . . . .
H31 H 0.4220 0.1254 0.1420 0.0230 1.0000 Uiso R . . . . .
H53 H 0.5096 -0.0090 0.0090 0.0434 1.0000 Uiso R . . . . .
H51 H 0.3866 0.0243 0.0524 0.0430 1.0000 Uiso R . . . . .
H52 H 0.3920 0.0269 -0.0922 0.0430 1.0000 Uiso R . . . . .
H61 H 0.6545 0.0729 -0.0945 0.0283 1.0000 Uiso R . . . . .
H71 H 0.7657 0.1704 -0.0555 0.0283 1.0000 Uiso R . . . . .
H101 H 0.8175 0.2739 -0.0462 0.0300 1.0000 Uiso R . . . . .
H111 H 0.9211 0.3705 0.0241 0.0314 1.0000 Uiso R . . . . .
H132 H 0.8639 0.4605 0.2877 0.0493 1.0000 Uiso R . . . . .
H131 H 1.0051 0.4279 0.2913 0.0489 1.0000 Uiso R . . . . .
H133 H 0.9333 0.4647 0.1706 0.0492 1.0000 Uiso R . . . . .
H141 H 0.7478 0.3641 0.3270 0.0231 1.0000 Uiso R . . . . .
H181 H 0.7834 0.1463 0.3228 0.0258 1.0000 Uiso R . . . . .
H191 H 0.9060 0.0547 0.3202 0.0330 1.0000 Uiso R . . . . .
H201 H 0.8912 -0.0292 0.4582 0.0364 1.0000 Uiso R . . . . .
H211 H 0.7474 -0.0179 0.6030 0.0390 1.0000 Uiso R . . . . .
H221 H 0.6229 0.0736 0.6054 0.0299 1.0000 Uiso R . . . . .
H241 H 0.3305 0.1541 0.3727 0.0230 1.0000 Uiso R . . . . .
H251 H 0.1460 0.1317 0.4625 0.0326 1.0000 Uiso R . . . . .
H261 H 0.1630 0.1455 0.6794 0.0307 1.0000 Uiso R . . . . .
H271 H 0.3637 0.1803 0.8113 0.0347 1.0000 Uiso R . . . . .
H281 H 0.5509 0.2007 0.7225 0.0254 1.0000 Uiso R . . . . .
H301 H 0.8590 0.1695 0.6600 0.0229 1.0000 Uiso R . . . . .
H311 H 1.0107 0.2375 0.7894 0.0241 1.0000 Uiso R . . . . .
H321 H 0.9678 0.3476 0.7913 0.0242 1.0000 Uiso R . . . . .
H392 H 0.6035 0.4633 0.7563 0.0480 1.0000 Uiso R . . . . .
H391 H 0.6831 0.4113 0.8489 0.0483 1.0000 Uiso R . . . . .
H393 H 0.5645 0.3918 0.7346 0.0479 1.0000 Uiso R . . . . .
H403 H 0.8258 0.5016 0.7211 0.0496 1.0000 Uiso R . . . . .
H401 H 0.9047 0.4477 0.8030 0.0491 1.0000 Uiso R . . . . .
H402 H 0.9201 0.4560 0.6625 0.0495 1.0000 Uiso R . . . . .
H411 H 0.7283 0.5193 0.5174 0.0268 1.0000 Uiso R . . . . .
H421 H 0.5942 0.5376 0.3161 0.0252 1.0000 Uiso R . . . . .
H431 H 0.4507 0.4603 0.2133 0.0229 1.0000 Uiso R . . . . .
H471 H 0.1631 0.2536 0.1937 0.0229 1.0000 Uiso R . . . . .
H481 H -0.0216 0.2284 0.2771 0.0279 1.0000 Uiso R . . . . .
H491 H -0.0426 0.2719 0.4721 0.0313 1.0000 Uiso R . . . . .
H501 H 0.1275 0.3391 0.5870 0.0322 1.0000 Uiso R . . . . .
H511 H 0.3078 0.3664 0.5011 0.0241 1.0000 Uiso R . . . . .
H531 H 0.4275 0.3011 0.0182 0.0280 1.0000 Uiso R . . . . .
H541 H 0.3478 0.3450 -0.1861 0.0388 1.0000 Uiso R . . . . .
H551 H 0.1990 0.4287 -0.2094 0.0373 1.0000 Uiso R . . . . .
H561 H 0.1245 0.4705 -0.0366 0.0322 1.0000 Uiso R . . . . .
H571 H 0.1959 0.4226 0.1651 0.0256 1.0000 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'
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
N2 . Cu1 . C8 . 25.54(4) yes
N2 . Cu1 . N15 . 80.52(4) yes
C8 . Cu1 . N15 . 55.06(4) yes
N2 . Cu1 . P16 . 111.83(3) yes
C8 . Cu1 . P16 . 119.58(3) yes
N15 . Cu1 . P16 . 119.05(3) yes
N2 . Cu1 . P45 . 123.72(3) yes
C8 . Cu1 . P45 . 125.36(3) yes
N15 . Cu1 . P45 . 102.03(3) yes
P16 . Cu1 . P45 . 114.821(14) yes
Cu1 . N2 . C3 . 125.95(9) yes
Cu1 . N2 . C8 . 113.75(9) yes
C3 . N2 . C8 . 118.91(11) yes
N2 . C3 . C4 . 123.96(12) yes
N2 . C3 . H31 . 116.3 no
C4 . C3 . H31 . 119.7 no
C3 . C4 . C5 . 120.18(13) yes
C3 . C4 . C6 . 116.45(13) yes
C5 . C4 . C6 . 123.36(13) yes
C4 . C5 . H53 . 109.1 no
C4 . C5 . H51 . 109.4 no
H53 . C5 . H51 . 110.3 no
C4 . C5 . H52 . 108.7 no
H53 . C5 . H52 . 110.8 no
H51 . C5 . H52 . 108.5 no
C4 . C6 . C7 . 120.57(13) yes
C4 . C6 . H61 . 118.9 no
C7 . C6 . H61 . 120.5 no
C6 . C7 . C8 . 119.48(13) yes
C6 . C7 . H71 . 121.7 no
C8 . C7 . H71 . 118.8 no
C7 . C8 . N2 . 120.59(13) yes
C7 . C8 . Cu1 . 158.52(10) yes
N2 . C8 . Cu1 . 40.71(6) yes
C7 . C8 . C9 . 123.62(12) yes
N2 . C8 . C9 . 115.74(11) yes
Cu1 . C8 . C9 . 75.75(7) yes
C8 . C9 . C10 . 123.47(12) yes
C8 . C9 . N15 . 115.90(11) yes
C10 . C9 . N15 . 120.63(13) yes
C9 . C10 . C11 . 119.38(13) yes
C9 . C10 . H101 . 119.3 no
C11 . C10 . H101 . 121.4 no
C10 . C11 . C12 . 120.52(13) yes
C10 . C11 . H111 . 119.5 no
C12 . C11 . H111 . 119.9 no
C11 . C12 . C13 . 123.26(13) yes
C11 . C12 . C14 . 116.44(14) yes
C13 . C12 . C14 . 120.25(13) yes
C12 . C13 . H132 . 111.3 no
C12 . C13 . H131 . 109.1 no
H132 . C13 . H131 . 109.2 no
C12 . C13 . H133 . 110.5 no
H132 . C13 . H133 . 111.0 no
H131 . C13 . H133 . 105.5 no
C12 . C14 . N15 . 124.17(13) yes
C12 . C14 . H141 . 118.7 no
N15 . C14 . H141 . 117.1 no
C9 . N15 . C14 . 118.84(11) yes
C9 . N15 . Cu1 . 112.33(9) yes
C14 . N15 . Cu1 . 127.85(9) yes
Cu1 . P16 . C17 . 115.80(4) yes
Cu1 . P16 . C23 . 116.40(4) yes
C17 . P16 . C23 . 105.69(6) yes
Cu1 . P16 . C29 . 112.22(4) yes
C17 . P16 . C29 . 101.57(6) yes
C23 . P16 . C29 . 103.44(6) yes
P16 . C17 . C18 . 117.79(10) yes
P16 . C17 . C22 . 123.27(10) yes
C18 . C17 . C22 . 118.88(12) yes
C17 . C18 . C19 . 120.98(13) yes
C17 . C18 . H181 . 120.8 no
C19 . C18 . H181 . 118.1 no
C18 . C19 . C20 . 119.54(13) yes
C18 . C19 . H191 . 119.9 no
C20 . C19 . H191 . 120.6 no
C19 . C20 . C21 . 120.13(13) yes
C19 . C20 . H201 . 119.2 no
C21 . C20 . H201 . 120.7 no
C20 . C21 . C22 . 120.48(14) yes
C20 . C21 . H211 . 121.6 no
C22 . C21 . H211 . 117.9 no
C17 . C22 . C21 . 119.98(14) yes
C17 . C22 . H221 . 119.5 no
C21 . C22 . H221 . 120.5 no
P16 . C23 . C24 . 117.91(10) yes
P16 . C23 . C28 . 122.80(10) yes
C24 . C23 . C28 . 119.25(12) yes
C23 . C24 . C25 . 119.99(13) yes
C23 . C24 . H241 . 119.8 no
C25 . C24 . H241 . 120.2 no
C24 . C25 . C26 . 120.21(14) yes
C24 . C25 . H251 . 119.4 no
C26 . C25 . H251 . 120.3 no
C25 . C26 . C27 . 120.09(13) yes
C25 . C26 . H261 . 118.7 no
C27 . C26 . H261 . 121.2 no
C26 . C27 . C28 . 120.03(14) yes
C26 . C27 . H271 . 119.4 no
C28 . C27 . H271 . 120.6 no
C27 . C28 . C23 . 120.40(13) yes
C27 . C28 . H281 . 120.3 no
C23 . C28 . H281 . 119.3 no
P16 . C29 . C30 . 125.42(10) yes
P16 . C29 . C34 . 116.58(9) yes
C30 . C29 . C34 . 117.77(12) yes
C29 . C30 . C31 . 119.85(12) yes
C29 . C30 . H301 . 120.5 no
C31 . C30 . H301 . 119.6 no
C30 . C31 . C32 . 120.65(12) yes
C30 . C31 . H311 . 118.4 no
C32 . C31 . H311 . 121.0 no
C31 . C32 . C33 . 121.02(12) yes
C31 . C32 . H321 . 120.4 no
C33 . C32 . H321 . 118.6 no
C32 . C33 . C34 . 116.87(12) yes
C32 . C33 . C38 . 125.67(12) yes
C34 . C33 . C38 . 117.45(11) yes
C33 . C34 . C29 . 123.67(12) yes
C33 . C34 . O35 . 119.92(11) yes
C29 . C34 . O35 . 116.41(11) yes
C34 . O35 . C36 . 114.38(9) yes
O35 . C36 . C37 . 119.30(11) yes
O35 . C36 . C44 . 116.64(11) yes
C37 . C36 . C44 . 124.02(12) yes
C36 . C37 . C38 . 118.09(12) yes
C36 . C37 . C41 . 117.40(12) yes
C38 . C37 . C41 . 124.50(12) yes
C37 . C38 . C33 . 106.75(11) yes
C37 . C38 . C39 . 107.23(11) yes
C33 . C38 . C39 . 109.00(12) yes
C37 . C38 . C40 . 111.96(12) yes
C33 . C38 . C40 . 111.90(12) yes
C39 . C38 . C40 . 109.83(12) yes
C38 . C39 . H392 . 109.3 no
C38 . C39 . H391 . 110.7 no
H392 . C39 . H391 . 110.8 no
C38 . C39 . H393 . 108.9 no
H392 . C39 . H393 . 107.4 no
H391 . C39 . H393 . 109.8 no
C38 . C40 . H403 . 109.0 no
C38 . C40 . H401 . 110.4 no
H403 . C40 . H401 . 106.9 no
C38 . C40 . H402 . 111.4 no
H403 . C40 . H402 . 109.5 no
H401 . C40 . H402 . 109.7 no
C37 . C41 . C42 . 120.42(12) yes
C37 . C41 . H411 . 121.1 no
C42 . C41 . H411 . 118.5 no
C41 . C42 . C43 . 120.66(12) yes
C41 . C42 . H421 . 120.5 no
C43 . C42 . H421 . 118.9 no
C42 . C43 . C44 . 120.88(12) yes
C42 . C43 . H431 . 119.3 no
C44 . C43 . H431 . 119.8 no
C43 . C44 . C36 . 116.59(12) yes
C43 . C44 . P45 . 123.62(10) yes
C36 . C44 . P45 . 118.93(10) yes
C44 . P45 . Cu1 . 107.01(4) yes
C44 . P45 . C46 . 106.14(6) yes
Cu1 . P45 . C46 . 118.85(4) yes
C44 . P45 . C52 . 102.66(6) yes
Cu1 . P45 . C52 . 117.47(5) yes
C46 . P45 . C52 . 103.09(6) yes
P45 . C46 . C47 . 116.12(10) yes
P45 . C46 . C51 . 123.78(10) yes
C47 . C46 . C51 . 119.89(12) yes
C46 . C47 . C48 . 120.15(13) yes
C46 . C47 . H471 . 120.9 no
C48 . C47 . H471 . 118.9 no
C47 . C48 . C49 . 119.94(13) yes
C47 . C48 . H481 . 119.4 no
C49 . C48 . H481 . 120.7 no
C48 . C49 . C50 . 120.01(13) yes
C48 . C49 . H491 . 119.5 no
C50 . C49 . H491 . 120.5 no
C49 . C50 . C51 . 120.44(13) yes
C49 . C50 . H501 . 121.3 no
C51 . C50 . H501 . 118.3 no
C50 . C51 . C46 . 119.56(13) yes
C50 . C51 . H511 . 119.0 no
C46 . C51 . H511 . 121.4 no
P45 . C52 . C53 . 118.24(10) yes
P45 . C52 . C57 . 122.20(10) yes
C53 . C52 . C57 . 119.53(12) yes
C52 . C53 . C54 . 119.96(14) yes
C52 . C53 . H531 . 118.9 no
C54 . C53 . H531 . 121.1 no
C53 . C54 . C55 . 120.09(15) yes
C53 . C54 . H541 . 119.9 no
C55 . C54 . H541 . 120.0 no
C54 . C55 . C56 . 120.46(13) yes
C54 . C55 . H551 . 118.5 no
C56 . C55 . H551 . 121.0 no
C55 . C56 . C57 . 119.66(14) yes
C55 . C56 . H561 . 118.8 no
C57 . C56 . H561 . 121.5 no
C52 . C57 . C56 . 120.21(14) yes
C52 . C57 . H571 . 120.6 no
C56 . C57 . H571 . 119.1 no
F59 . P58 . F60 . 179.26(7) yes
F59 . P58 . F61 . 89.81(6) yes
F60 . P58 . F61 . 90.92(7) yes
F59 . P58 . F62 . 89.54(5) yes
F60 . P58 . F62 . 90.37(6) yes
F61 . P58 . F62 . 90.62(5) yes
F59 . P58 . F63 . 89.22(6) yes
F60 . P58 . F63 . 90.04(7) yes
F61 . P58 . F63 . 179.01(6) yes
F62 . P58 . F63 . 89.58(6) yes
F59 . P58 . F64 . 89.66(6) yes
F60 . P58 . F64 . 90.43(6) yes
F61 . P58 . F64 . 89.55(5) yes
F62 . P58 . F64 . 179.18(6) yes
F63 . P58 . F64 . 90.23(6) yes
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 . N2 . 2.0487(11) yes
Cu1 . C8 . 2.8749(13) yes
Cu1 . N15 . 2.0888(11) yes
Cu1 . P16 . 2.2506(4) yes
Cu1 . P45 . 2.2465(4) yes
N2 . C3 . 1.3387(18) yes
N2 . C8 . 1.3542(17) yes
C3 . C4 . 1.393(2) yes
C3 . H31 . 0.933 no
C4 . C5 . 1.499(2) yes
C4 . C6 . 1.392(2) yes
C5 . H53 . 0.986 no
C5 . H51 . 0.956 no
C5 . H52 . 0.979 no
C6 . C7 . 1.376(2) yes
C6 . H61 . 0.932 no
C7 . C8 . 1.3982(19) yes
C7 . H71 . 0.939 no
C8 . C9 . 1.473(2) yes
C9 . C10 . 1.3984(19) yes
C9 . N15 . 1.3549(18) yes
C10 . C11 . 1.380(2) yes
C10 . H101 . 0.960 no
C11 . C12 . 1.389(2) yes
C11 . H111 . 0.943 no
C12 . C13 . 1.499(2) yes
C12 . C14 . 1.3951(19) yes
C13 . H132 . 0.958 no
C13 . H131 . 0.991 no
C13 . H133 . 0.958 no
C14 . N15 . 1.3337(19) yes
C14 . H141 . 0.971 no
P16 . C17 . 1.8232(13) yes
P16 . C23 . 1.8282(13) yes
P16 . C29 . 1.8285(13) yes
C17 . C18 . 1.3952(19) yes
C17 . C22 . 1.3987(19) yes
C18 . C19 . 1.390(2) yes
C18 . H181 . 0.951 no
C19 . C20 . 1.385(2) yes
C19 . H191 . 0.939 no
C20 . C21 . 1.387(2) yes
C20 . H201 . 0.971 no
C21 . C22 . 1.388(2) yes
C21 . H211 . 0.947 no
C22 . H221 . 0.949 no
C23 . C24 . 1.3990(19) yes
C23 . C28 . 1.3928(19) yes
C24 . C25 . 1.395(2) yes
C24 . H241 . 0.957 no
C25 . C26 . 1.388(2) yes
C25 . H251 . 0.954 no
C26 . C27 . 1.382(2) yes
C26 . H261 . 0.939 no
C27 . C28 . 1.396(2) yes
C27 . H271 . 0.951 no
C28 . H281 . 0.945 no
C29 . C30 . 1.4013(18) yes
C29 . C34 . 1.3922(19) yes
C30 . C31 . 1.396(2) yes
C30 . H301 . 0.971 no
C31 . C32 . 1.389(2) yes
C31 . H311 . 0.958 no
C32 . C33 . 1.3978(19) yes
C32 . H321 . 0.956 no
C33 . C34 . 1.3965(18) yes
C33 . C38 . 1.5244(19) yes
C34 . O35 . 1.3925(15) yes
O35 . C36 . 1.3926(15) yes
C36 . C37 . 1.3909(19) yes
C36 . C44 . 1.3968(18) yes
C37 . C38 . 1.5273(18) yes
C37 . C41 . 1.392(2) yes
C38 . C39 . 1.542(2) yes
C38 . C40 . 1.5284(19) yes
C39 . H392 . 0.968 no
C39 . H391 . 0.953 no
C39 . H393 . 0.973 no
C40 . H403 . 0.980 no
C40 . H401 . 0.951 no
C40 . H402 . 0.964 no
C41 . C42 . 1.393(2) yes
C41 . H411 . 0.944 no
C42 . C43 . 1.3856(19) yes
C42 . H421 . 0.948 no
C43 . C44 . 1.4002(18) yes
C43 . H431 . 0.939 no
C44 . P45 . 1.8367(13) yes
P45 . C46 . 1.8272(13) yes
P45 . C52 . 1.8320(13) yes
C46 . C47 . 1.3956(19) yes
C46 . C51 . 1.3919(19) yes
C47 . C48 . 1.3880(19) yes
C47 . H471 . 0.956 no
C48 . C49 . 1.389(2) yes
C48 . H481 . 0.958 no
C49 . C50 . 1.386(2) yes
C49 . H491 . 0.948 no
C50 . C51 . 1.393(2) yes
C50 . H501 . 0.960 no
C51 . H511 . 0.944 no
C52 . C53 . 1.387(2) yes
C52 . C57 . 1.400(2) yes
C53 . C54 . 1.400(2) yes
C53 . H531 . 0.930 no
C54 . C55 . 1.379(2) yes
C54 . H541 . 0.960 no
C55 . C56 . 1.388(2) yes
C55 . H551 . 0.934 no
C56 . C57 . 1.392(2) yes
C56 . H561 . 0.962 no
C57 . H571 . 0.954 no
P58 . F59 . 1.6026(10) yes
P58 . F60 . 1.5885(10) yes
P58 . F61 . 1.5933(10) yes
P58 . F62 . 1.6059(9) yes
P58 . F63 . 1.6039(11) yes
P58 . F64 . 1.6056(9) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C43 . H431 . C57 . 129.08(4) 0.939 2.568 3.243(2) yes
