#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:49:41 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240741.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_7240741
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_compound_source        'Sarah Keller'
_chemical_formula_moiety         'C50 H44 Cu1 F6 N2 O1 P3'
_chemical_formula_sum            'C50 H44 Cu F6 N2 O P3'
_chemical_formula_weight         959.37
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             18-04-06
_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                 99.561(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3597(8)
_cell_length_b                   16.6878(11)
_cell_length_c                   21.4238(14)
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    123
_cell_measurement_theta_max      69
_cell_measurement_theta_min      4
_cell_volume                     4357.4(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.982
_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  0.030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55483
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         69.112
_diffrn_reflns_theta_min         3.375
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.320
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7908
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.0017168
_refine_ls_shift/su_mean         0.0000533
_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: 
 0.199 0.180 0.673E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0477
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0476
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                7917
_reflns_number_total             7969
_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   0.0479
_oxford_refine_ls_scale          0.06585(8)
_oxford_reflns_number_all        7934
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title 'SK149_123K_0m in P2(1)/c'
_cod_data_source_file            d0ra03824e2.cif
_cod_data_source_block           'global_CCDC1'
_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 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C50 H44 Cu1 F6 N2 O1 P3'
_cod_database_code               7240741
_iucr_refine_instruction_details_constraints
;
#
# Punched on 06/04/18 at 15:43:00
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  15,X'S) H   ( 152,X'S) H   ( 153,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) H   ( 163,X'S) 
RIDE C   (  17,X'S) H   ( 172,X'S) H   ( 173,X'S) H   ( 171,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   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,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   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  46,X'S) H   ( 461,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   (  52,X'S) H   ( 521,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) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 06/04/18 at 15:43:00
#
#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,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
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 0.76492(3) 0.698735(18) 0.529883(15) 0.0264 1.0000 Uani . . . . . .
N2 N 0.70196(15) 0.64370(11) 0.44531(8) 0.0274 1.0000 Uani . . . . . .
C3 C 0.67172(19) 0.67862(14) 0.38988(11) 0.0331 1.0000 Uani . . . . . .
C4 C 0.6266(2) 0.63784(16) 0.33502(11) 0.0377 1.0000 Uani . . . . . .
C5 C 0.6116(2) 0.55618(16) 0.33921(11) 0.0384 1.0000 Uani . . . . . .
C6 C 0.6420(2) 0.51893(15) 0.39631(11) 0.0358 1.0000 Uani . . . . . .
C7 C 0.68788(18) 0.56361(13) 0.44905(10) 0.0282 1.0000 Uani . . . . . .
C8 C 0.73251(19) 0.52555(14) 0.50989(11) 0.0311 1.0000 Uani . . . . . .
C9 C 0.6886(2) 0.45413(14) 0.52845(12) 0.0401 1.0000 Uani . . . . . .
C10 C 0.7374(3) 0.41927(15) 0.58431(12) 0.0468 1.0000 Uani . . . . . .
C11 C 0.8312(2) 0.45325(15) 0.61754(12) 0.0416 1.0000 Uani . . . . . .
C12 C 0.87375(19) 0.52430(14) 0.59599(10) 0.0317 1.0000 Uani . . . . . .
N13 N 0.82077(15) 0.56164(11) 0.54437(9) 0.0301 1.0000 Uani . . . . . .
C14 C 0.9830(2) 0.55655(16) 0.62919(12) 0.0395 1.0000 Uani . . . . . .
C15 C 1.0238(2) 0.6253(2) 0.59270(18) 0.0644 1.0000 Uani . . . . . .
C16 C 0.9726(3) 0.5835(2) 0.69631(15) 0.0673 1.0000 Uani . . . . . .
C17 C 1.0695(2) 0.4896(2) 0.63440(16) 0.0580 1.0000 Uani . . . . . .
P18 P 0.65734(4) 0.71984(3) 0.60626(2) 0.0224 1.0000 Uani . . . . . .
C19 C 0.67307(16) 0.65465(13) 0.67581(10) 0.0260 1.0000 Uani . . . . . .
C20 C 0.64603(19) 0.57421(14) 0.66633(12) 0.0348 1.0000 Uani . . . . . .
C21 C 0.6550(2) 0.52203(16) 0.71772(13) 0.0436 1.0000 Uani . . . . . .
C22 C 0.6908(2) 0.54981(16) 0.77793(12) 0.0433 1.0000 Uani . . . . . .
C23 C 0.7196(2) 0.62947(17) 0.78780(12) 0.0427 1.0000 Uani . . . . . .
C24 C 0.7111(2) 0.68193(15) 0.73703(11) 0.0342 1.0000 Uani . . . . . .
C25 C 0.50903(17) 0.71864(12) 0.57913(10) 0.0235 1.0000 Uani . . . . . .
C26 C 0.46915(17) 0.73955(12) 0.51661(10) 0.0251 1.0000 Uani . . . . . .
C27 C 0.35706(18) 0.74806(12) 0.49606(10) 0.0288 1.0000 Uani . . . . . .
C28 C 0.28435(18) 0.73465(13) 0.53765(11) 0.0313 1.0000 Uani . . . . . .
C29 C 0.32303(18) 0.71286(14) 0.59947(11) 0.0321 1.0000 Uani . . . . . .
C30 C 0.43512(18) 0.70487(13) 0.62058(10) 0.0276 1.0000 Uani . . . . . .
C31 C 0.67699(18) 0.81995(13) 0.64153(9) 0.0261 1.0000 Uani . . . . . .
C32 C 0.59164(19) 0.87295(13) 0.64692(10) 0.0304 1.0000 Uani . . . . . .
C33 C 0.6127(2) 0.94875(14) 0.67256(10) 0.0354 1.0000 Uani . . . . . .
C34 C 0.7201(2) 0.97223(14) 0.69449(11) 0.0373 1.0000 Uani . . . . . .
C35 C 0.8059(2) 0.92080(14) 0.69046(10) 0.0341 1.0000 Uani . . . . . .
C36 C 0.78394(18) 0.84567(13) 0.66359(9) 0.0276 1.0000 Uani . . . . . .
O37 O 0.86691(12) 0.79066(9) 0.65958(7) 0.0284 1.0000 Uani . . . . . .
C38 C 0.96497(18) 0.82247(13) 0.64587(10) 0.0275 1.0000 Uani . . . . . .
C39 C 1.0526(2) 0.83123(15) 0.69490(11) 0.0346 1.0000 Uani . . . . . .
C40 C 1.15103(19) 0.86160(15) 0.68225(11) 0.0349 1.0000 Uani . . . . . .
C41 C 1.16052(18) 0.88264(13) 0.62100(11) 0.0306 1.0000 Uani . . . . . .
C42 C 1.07397(17) 0.87123(12) 0.57201(10) 0.0253 1.0000 Uani . . . . . .
C43 C 0.97355(16) 0.84016(12) 0.58329(9) 0.0225 1.0000 Uani . . . . . .
P44 P 0.86186(4) 0.81255(3) 0.51904(2) 0.0200 1.0000 Uani . . . . . .
C45 C 0.77213(16) 0.90026(12) 0.50814(9) 0.0219 1.0000 Uani . . . . . .
C46 C 0.67251(17) 0.89291(13) 0.46721(10) 0.0270 1.0000 Uani . . . . . .
C47 C 0.60378(18) 0.95874(15) 0.45390(11) 0.0328 1.0000 Uani . . . . . .
C48 C 0.63315(19) 1.03176(14) 0.48222(11) 0.0341 1.0000 Uani . . . . . .
C49 C 0.73085(19) 1.03904(13) 0.52398(11) 0.0317 1.0000 Uani . . . . . .
C50 C 0.80111(18) 0.97400(12) 0.53658(10) 0.0261 1.0000 Uani . . . . . .
C51 C 0.93061(16) 0.81891(12) 0.44975(9) 0.0226 1.0000 Uani . . . . . .
C52 C 0.9786(2) 0.74991(14) 0.43046(11) 0.0347 1.0000 Uani . . . . . .
C53 C 1.0388(2) 0.75370(17) 0.38146(13) 0.0465 1.0000 Uani . . . . . .
C54 C 1.0486(2) 0.82398(17) 0.34986(11) 0.0384 1.0000 Uani . . . . . .
C55 C 0.99872(18) 0.89249(15) 0.36769(10) 0.0322 1.0000 Uani . . . . . .
C56 C 0.94061(18) 0.89024(13) 0.41774(10) 0.0282 1.0000 Uani . . . . . .
P57 P 1.35698(5) 0.71351(4) 0.80265(3) 0.0402 1.0000 Uani . . . . . .
F58 F 1.39454(14) 0.77631(11) 0.75429(7) 0.0560 1.0000 Uani . . . . . .
F59 F 1.31738(14) 0.65232(10) 0.85165(7) 0.0529 1.0000 Uani . . . . . .
F60 F 1.4418(2) 0.65037(19) 0.78627(13) 0.1232 1.0000 Uani . . . . . .
F61 F 1.44100(19) 0.7515(2) 0.85874(9) 0.1179 1.0000 Uani . . . . . .
F62 F 1.26602(17) 0.77562(10) 0.81782(8) 0.0612 1.0000 Uani . . . . . .
F63 F 1.26711(17) 0.67849(10) 0.74749(7) 0.0599 1.0000 Uani . . . . . .
H31 H 0.6823 0.7348 0.3871 0.0417 1.0000 Uiso R . . . . .
H41 H 0.6069 0.6665 0.2960 0.0487 1.0000 Uiso R . . . . .
H51 H 0.5803 0.5270 0.3025 0.0483 1.0000 Uiso R . . . . .
H61 H 0.6335 0.4624 0.3995 0.0456 1.0000 Uiso R . . . . .
H91 H 0.6237 0.4318 0.5030 0.0514 1.0000 Uiso R . . . . .
H101 H 0.7070 0.3727 0.5991 0.0584 1.0000 Uiso R . . . . .
H111 H 0.8682 0.4290 0.6557 0.0524 1.0000 Uiso R . . . . .
H152 H 1.0923 0.6452 0.6163 0.1037 1.0000 Uiso R . . . . .
H153 H 0.9683 0.6661 0.5885 0.1041 1.0000 Uiso R . . . . .
H151 H 1.0358 0.6044 0.5507 0.1048 1.0000 Uiso R . . . . .
H161 H 1.0459 0.5995 0.7173 0.1060 1.0000 Uiso R . . . . .
H162 H 0.9225 0.6293 0.6917 0.1058 1.0000 Uiso R . . . . .
H163 H 0.9450 0.5386 0.7191 0.1063 1.0000 Uiso R . . . . .
H172 H 1.1388 0.5116 0.6555 0.0927 1.0000 Uiso R . . . . .
H173 H 1.0468 0.4457 0.6597 0.0931 1.0000 Uiso R . . . . .
H171 H 1.0766 0.4711 0.5913 0.0933 1.0000 Uiso R . . . . .
H201 H 0.6224 0.5551 0.6250 0.0440 1.0000 Uiso R . . . . .
H211 H 0.6372 0.4681 0.7113 0.0541 1.0000 Uiso R . . . . .
H221 H 0.6955 0.5150 0.8125 0.0526 1.0000 Uiso R . . . . .
H231 H 0.7443 0.6485 0.8291 0.0527 1.0000 Uiso R . . . . .
H241 H 0.7308 0.7364 0.7445 0.0435 1.0000 Uiso R . . . . .
H261 H 0.5183 0.7483 0.4880 0.0324 1.0000 Uiso R . . . . .
H271 H 0.3302 0.7632 0.4537 0.0357 1.0000 Uiso R . . . . .
H281 H 0.2078 0.7399 0.5230 0.0402 1.0000 Uiso R . . . . .
H291 H 0.2725 0.7032 0.6280 0.0412 1.0000 Uiso R . . . . .
H301 H 0.4608 0.6904 0.6629 0.0348 1.0000 Uiso R . . . . .
H321 H 0.5179 0.8578 0.6329 0.0383 1.0000 Uiso R . . . . .
H331 H 0.5536 0.9843 0.6754 0.0442 1.0000 Uiso R . . . . .
H341 H 0.7351 1.0234 0.7122 0.0467 1.0000 Uiso R . . . . .
H351 H 0.8793 0.9365 0.7057 0.0433 1.0000 Uiso R . . . . .
H391 H 1.0439 0.8167 0.7365 0.0434 1.0000 Uiso R . . . . .
H401 H 1.2101 0.8673 0.7156 0.0422 1.0000 Uiso R . . . . .
H411 H 1.2264 0.9044 0.6123 0.0381 1.0000 Uiso R . . . . .
H421 H 1.0827 0.8843 0.5300 0.0308 1.0000 Uiso R . . . . .
H461 H 0.6522 0.8426 0.4483 0.0339 1.0000 Uiso R . . . . .
H471 H 0.5359 0.9536 0.4255 0.0415 1.0000 Uiso R . . . . .
H481 H 0.5873 1.0764 0.4740 0.0423 1.0000 Uiso R . . . . .
H491 H 0.7500 1.0886 0.5448 0.0401 1.0000 Uiso R . . . . .
H501 H 0.8681 0.9793 0.5644 0.0334 1.0000 Uiso R . . . . .
H521 H 0.9696 0.7004 0.4511 0.0442 1.0000 Uiso R . . . . .
H531 H 1.0729 0.7067 0.3693 0.0565 1.0000 Uiso R . . . . .
H541 H 1.0883 0.8254 0.3163 0.0480 1.0000 Uiso R . . . . .
H551 H 1.0042 0.9410 0.3455 0.0412 1.0000 Uiso R . . . . .
H561 H 0.9073 0.9376 0.4308 0.0351 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 . N13 . 75.36(7) yes
N2 . Cu1 . P18 . 120.94(5) yes
N13 . Cu1 . P18 . 104.02(5) yes
N2 . Cu1 . P44 . 114.16(5) yes
N13 . Cu1 . P44 . 131.64(5) yes
P18 . Cu1 . P44 . 108.71(2) yes
Cu1 . N2 . C3 . 127.03(16) yes
Cu1 . N2 . C7 . 114.91(14) yes
C3 . N2 . C7 . 118.02(19) yes
N2 . C3 . C4 . 123.9(2) yes
N2 . C3 . H31 . 118.1 no
C4 . C3 . H31 . 118.0 no
C3 . C4 . C5 . 117.8(2) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 122.2 no
C4 . C5 . C6 . 119.1(2) yes
C4 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 121.3 no
C5 . C6 . C7 . 119.8(2) yes
C5 . C6 . H61 . 119.8 no
C7 . C6 . H61 . 120.4 no
C6 . C7 . N2 . 121.3(2) yes
C6 . C7 . C8 . 121.9(2) yes
N2 . C7 . C8 . 116.48(19) yes
C7 . C8 . C9 . 121.0(2) yes
C7 . C8 . N13 . 116.16(19) yes
C9 . C8 . N13 . 122.8(2) yes
C8 . C9 . C10 . 118.2(2) yes
C8 . C9 . H91 . 119.7 no
C10 . C9 . H91 . 122.0 no
C9 . C10 . C11 . 119.0(2) yes
C9 . C10 . H101 . 119.9 no
C11 . C10 . H101 . 121.0 no
C10 . C11 . C12 . 120.4(2) yes
C10 . C11 . H111 . 120.6 no
C12 . C11 . H111 . 119.0 no
C11 . C12 . N13 . 120.3(2) yes
C11 . C12 . C14 . 119.9(2) yes
N13 . C12 . C14 . 119.8(2) yes
Cu1 . N13 . C8 . 99.54(14) yes
Cu1 . N13 . C12 . 129.89(15) yes
C8 . N13 . C12 . 118.8(2) yes
C12 . C14 . C15 . 111.9(2) yes
C12 . C14 . C16 . 109.7(2) yes
C15 . C14 . C16 . 110.3(3) yes
C12 . C14 . C17 . 109.3(2) yes
C15 . C14 . C17 . 107.4(2) yes
C16 . C14 . C17 . 108.1(2) yes
C14 . C15 . H152 . 109.0 no
C14 . C15 . H153 . 106.9 no
H152 . C15 . H153 . 110.7 no
C14 . C15 . H151 . 108.2 no
H152 . C15 . H151 . 110.0 no
H153 . C15 . H151 . 111.9 no
C14 . C16 . H161 . 107.2 no
C14 . C16 . H162 . 106.6 no
H161 . C16 . H162 . 110.9 no
C14 . C16 . H163 . 109.3 no
H161 . C16 . H163 . 110.6 no
H162 . C16 . H163 . 112.2 no
C14 . C17 . H172 . 107.9 no
C14 . C17 . H173 . 108.9 no
H172 . C17 . H173 . 109.6 no
C14 . C17 . H171 . 109.1 no
H172 . C17 . H171 . 110.2 no
H173 . C17 . H171 . 111.2 no
Cu1 . P18 . C19 . 119.52(7) yes
Cu1 . P18 . C25 . 116.07(7) yes
C19 . P18 . C25 . 102.57(9) yes
Cu1 . P18 . C31 . 112.34(7) yes
C19 . P18 . C31 . 102.55(10) yes
C25 . P18 . C31 . 101.43(10) yes
P18 . C19 . C20 . 117.70(17) yes
P18 . C19 . C24 . 123.08(17) yes
C20 . C19 . C24 . 119.2(2) yes
C19 . C20 . C21 . 120.2(2) yes
C19 . C20 . H201 . 119.7 no
C21 . C20 . H201 . 120.2 no
C20 . C21 . C22 . 120.1(3) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 119.7 no
C21 . C22 . C23 . 120.2(2) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 120.2(2) yes
C22 . C23 . H231 . 120.2 no
C24 . C23 . H231 . 119.6 no
C19 . C24 . C23 . 120.1(2) yes
C19 . C24 . H241 . 120.6 no
C23 . C24 . H241 . 119.3 no
P18 . C25 . C26 . 118.61(16) yes
P18 . C25 . C30 . 121.83(16) yes
C26 . C25 . C30 . 119.27(19) yes
C25 . C26 . C27 . 120.4(2) yes
C25 . C26 . H261 . 120.0 no
C27 . C26 . H261 . 119.6 no
C26 . C27 . C28 . 119.9(2) yes
C26 . C27 . H271 . 120.2 no
C28 . C27 . H271 . 119.8 no
C27 . C28 . C29 . 120.1(2) yes
C27 . C28 . H281 . 119.3 no
C29 . C28 . H281 . 120.6 no
C28 . C29 . C30 . 120.3(2) yes
C28 . C29 . H291 . 119.9 no
C30 . C29 . H291 . 119.8 no
C25 . C30 . C29 . 120.0(2) yes
C25 . C30 . H301 . 120.3 no
C29 . C30 . H301 . 119.7 no
P18 . C31 . C32 . 124.15(17) yes
P18 . C31 . C36 . 118.24(17) yes
C32 . C31 . C36 . 117.6(2) yes
C31 . C32 . C33 . 121.1(2) yes
C31 . C32 . H321 . 120.4 no
C33 . C32 . H321 . 118.5 no
C32 . C33 . C34 . 119.8(2) yes
C32 . C33 . H331 . 119.9 no
C34 . C33 . H331 . 120.2 no
C33 . C34 . C35 . 120.4(2) yes
C33 . C34 . H341 . 120.4 no
C35 . C34 . H341 . 119.2 no
C34 . C35 . C36 . 119.3(2) yes
C34 . C35 . H351 . 120.5 no
C36 . C35 . H351 . 120.2 no
C31 . C36 . C35 . 121.8(2) yes
C31 . C36 . O37 . 116.30(19) yes
C35 . C36 . O37 . 121.8(2) yes
C36 . O37 . C38 . 115.88(16) yes
O37 . C38 . C39 . 118.45(19) yes
O37 . C38 . C43 . 119.31(18) yes
C39 . C38 . C43 . 122.1(2) yes
C38 . C39 . C40 . 119.4(2) yes
C38 . C39 . H391 . 119.3 no
C40 . C39 . H391 . 121.2 no
C39 . C40 . C41 . 119.6(2) yes
C39 . C40 . H401 . 119.1 no
C41 . C40 . H401 . 121.3 no
C40 . C41 . C42 . 120.6(2) yes
C40 . C41 . H411 . 120.0 no
C42 . C41 . H411 . 119.4 no
C41 . C42 . C43 . 121.0(2) yes
C41 . C42 . H421 . 119.6 no
C43 . C42 . H421 . 119.4 no
C42 . C43 . C38 . 117.06(19) yes
C42 . C43 . P44 . 122.63(16) yes
C38 . C43 . P44 . 119.96(15) yes
C43 . P44 . Cu1 . 118.34(7) yes
C43 . P44 . C45 . 105.02(9) yes
Cu1 . P44 . C45 . 111.25(7) yes
C43 . P44 . C51 . 101.57(9) yes
Cu1 . P44 . C51 . 116.97(7) yes
C45 . P44 . C51 . 101.73(9) yes
P44 . C45 . C46 . 117.64(16) yes
P44 . C45 . C50 . 123.02(16) yes
C46 . C45 . C50 . 119.28(19) yes
C45 . C46 . C47 . 120.4(2) yes
C45 . C46 . H461 . 119.4 no
C47 . C46 . H461 . 120.2 no
C46 . C47 . C48 . 120.0(2) yes
C46 . C47 . H471 . 120.2 no
C48 . C47 . H471 . 119.8 no
C47 . C48 . C49 . 119.9(2) yes
C47 . C48 . H481 . 120.9 no
C49 . C48 . H481 . 119.2 no
C48 . C49 . C50 . 120.5(2) yes
C48 . C49 . H491 . 120.1 no
C50 . C49 . H491 . 119.4 no
C45 . C50 . C49 . 119.9(2) yes
C45 . C50 . H501 . 119.7 no
C49 . C50 . H501 . 120.4 no
P44 . C51 . C52 . 118.13(16) yes
P44 . C51 . C56 . 122.73(16) yes
C52 . C51 . C56 . 119.08(19) yes
C51 . C52 . C53 . 119.8(2) yes
C51 . C52 . H521 . 119.5 no
C53 . C52 . H521 . 120.7 no
C52 . C53 . C54 . 121.1(2) yes
C52 . C53 . H531 . 119.4 no
C54 . C53 . H531 . 119.5 no
C53 . C54 . C55 . 119.4(2) yes
C53 . C54 . H541 . 120.2 no
C55 . C54 . H541 . 120.4 no
C54 . C55 . C56 . 120.2(2) yes
C54 . C55 . H551 . 119.7 no
C56 . C55 . H551 . 120.1 no
C51 . C56 . C55 . 120.3(2) yes
C51 . C56 . H561 . 119.2 no
C55 . C56 . H561 . 120.5 no
F58 . P57 . F59 . 178.54(11) yes
F58 . P57 . F60 . 91.06(12) yes
F59 . P57 . F60 . 90.40(11) yes
F58 . P57 . F61 . 90.28(10) yes
F59 . P57 . F61 . 89.49(10) yes
F60 . P57 . F61 . 93.45(19) yes
F58 . P57 . F62 . 89.79(10) yes
F59 . P57 . F62 . 88.76(9) yes
F60 . P57 . F62 . 177.50(16) yes
F61 . P57 . F62 . 88.90(15) yes
F58 . P57 . F63 . 90.09(9) yes
F59 . P57 . F63 . 90.06(9) yes
F60 . P57 . F63 . 89.85(16) yes
F61 . P57 . F63 . 176.67(15) yes
F62 . P57 . F63 . 87.79(11) 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 . 2.0648(18) yes
Cu1 . N13 . 2.3949(19) yes
Cu1 . P18 . 2.3004(6) yes
Cu1 . P44 . 2.2780(6) yes
N2 . C3 . 1.320(3) yes
N2 . C7 . 1.352(3) yes
C3 . C4 . 1.392(3) yes
C3 . H31 . 0.951 no
C4 . C5 . 1.380(4) yes
C4 . H41 . 0.959 no
C5 . C6 . 1.368(4) yes
C5 . H51 . 0.951 no
C6 . C7 . 1.393(3) yes
C6 . H61 . 0.952 no
C7 . C8 . 1.472(3) yes
C8 . C9 . 1.395(3) yes
C8 . N13 . 1.353(3) yes
C9 . C10 . 1.377(4) yes
C9 . H91 . 0.966 no
C10 . C11 . 1.377(4) yes
C10 . H101 . 0.941 no
C11 . C12 . 1.406(3) yes
C11 . H111 . 0.958 no
C12 . N13 . 1.341(3) yes
C12 . C14 . 1.517(3) yes
C14 . C15 . 1.521(4) yes
C14 . C16 . 1.532(4) yes
C14 . C17 . 1.538(4) yes
C15 . H152 . 0.970 no
C15 . H153 . 0.961 no
C15 . H151 . 0.998 no
C16 . H161 . 0.979 no
C16 . H162 . 0.978 no
C16 . H163 . 0.985 no
C17 . H172 . 0.971 no
C17 . H173 . 0.980 no
C17 . H171 . 0.990 no
P18 . C19 . 1.829(2) yes
P18 . C25 . 1.829(2) yes
P18 . C31 . 1.833(2) yes
C19 . C20 . 1.390(3) yes
C19 . C24 . 1.394(3) yes
C20 . C21 . 1.394(3) yes
C20 . H201 . 0.941 no
C21 . C22 . 1.373(4) yes
C21 . H211 . 0.931 no
C22 . C23 . 1.383(4) yes
C22 . H221 . 0.936 no
C23 . C24 . 1.387(3) yes
C23 . H231 . 0.942 no
C24 . H241 . 0.947 no
C25 . C26 . 1.393(3) yes
C25 . C30 . 1.395(3) yes
C26 . C27 . 1.390(3) yes
C26 . H261 . 0.943 no
C27 . C28 . 1.385(3) yes
C27 . H271 . 0.947 no
C28 . C29 . 1.380(3) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.390(3) yes
C29 . H291 . 0.956 no
C30 . H301 . 0.942 no
C31 . C32 . 1.396(3) yes
C31 . C36 . 1.396(3) yes
C32 . C33 . 1.386(3) yes
C32 . H321 . 0.946 no
C33 . C34 . 1.389(4) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.378(4) yes
C34 . H341 . 0.940 no
C35 . C36 . 1.387(3) yes
C35 . H351 . 0.948 no
C36 . O37 . 1.390(3) yes
O37 . C38 . 1.398(3) yes
C38 . C39 . 1.385(3) yes
C38 . C43 . 1.394(3) yes
C39 . C40 . 1.386(3) yes
C39 . H391 . 0.946 no
C40 . C41 . 1.382(3) yes
C40 . H401 . 0.938 no
C41 . C42 . 1.382(3) yes
C41 . H411 . 0.939 no
C42 . C43 . 1.403(3) yes
C42 . H421 . 0.950 no
C43 . P44 . 1.839(2) yes
P44 . C45 . 1.828(2) yes
P44 . C51 . 1.832(2) yes
C45 . C46 . 1.393(3) yes
C45 . C50 . 1.393(3) yes
C46 . C47 . 1.389(3) yes
C46 . H461 . 0.948 no
C47 . C48 . 1.383(4) yes
C47 . H471 . 0.954 no
C48 . C49 . 1.384(3) yes
C48 . H481 . 0.935 no
C49 . C50 . 1.388(3) yes
C49 . H491 . 0.951 no
C50 . H501 . 0.940 no
C51 . C52 . 1.389(3) yes
C51 . C56 . 1.390(3) yes
C52 . C53 . 1.385(3) yes
C52 . H521 . 0.953 no
C53 . C54 . 1.370(4) yes
C53 . H531 . 0.947 no
C54 . C55 . 1.382(4) yes
C54 . H541 . 0.936 no
C55 . C56 . 1.387(3) yes
C55 . H551 . 0.947 no
C56 . H561 . 0.954 no
P57 . F58 . 1.5960(16) yes
P57 . F59 . 1.5985(16) yes
P57 . F60 . 1.567(2) yes
P57 . F61 . 1.584(2) yes
P57 . F62 . 1.6018(19) yes
P57 . F63 . 1.5924(18) yes
