#------------------------------------------------------------------------------
#$Date: 2023-01-25 12:20:59 +0200 (Wed, 25 Jan 2023) $
#$Revision: 280602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/65/8106595.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_8106595
loop_
_publ_author_name
'Zhang, Yan-Ru'
'Li, Zhi-Qiang'
'Liu, Min'
'Bi, Kai-Lun'
'Jin, Qiong-Hua'
_publ_section_title
;
 Crystal structure of
 \m-1,4-bis(diphenylphosphine)butane-2,9-dimethyl-1,10-phenanthroline-\k2
 N:N′-bis(cyano-\kC)dicopper(I)]-water, C58H56Cu2N6O2P2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              533
_journal_page_last               535
_journal_paper_doi               10.1515/ncrs-2016-0285
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C29 H28 Cu N3 O P'
_chemical_formula_weight         529.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.845(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0546(9)
_cell_length_b                   13.1669(10)
_cell_length_c                   16.7151(12)
_cell_measurement_reflns_used    2677
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1030
_cell_measurement_theta_min      3.1120
_cell_volume                     2596.6(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16741
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.7368
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+0.0400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                3177
_reflns_number_total             4579
_reflns_threshold_expression     >2sigma(I)
_iucr_refine_instructions_details
;
TITL 141123f in P2(1)/n 
CELL 0.71073  12.0546  13.1669  16.7151  90.000 101.845  90.000 
ZERR    2.00   0.0009   0.0010   0.0012   0.000   0.002   0.000 
LATT 1 
SYMM 0.5-X, 0.5+Y, 0.5-Z 
SFAC C  H  N  O  P  Cu 
UNIT 116 112 12 4 4 4 
OMIT  -1.00  50.04
L.S. 8
ACTA
BOND $h 
FMAP 2
PLAN 20
htab 
conf 
size 0.50 0.45 0.35 
WGHT  0.058200  0.040000 
FVAR  0.411470
Cu1    6   0.789636  0.689632  0.559631 11.000000  0.049980  0.044180 = 
           0.038960 -0.002620  0.009930 -0.002080
N1     3   0.737376  0.644679  0.436392 11.000000  0.049760  0.045160 = 
           0.032680  0.000450  0.011550 -0.004170
N2     3   0.860007  0.541825  0.563734 11.000000  0.043090  0.044450 = 
           0.048750  0.006060  0.016640  0.003230
N3     3   0.949631  0.871390  0.589042 11.000000  0.081160  0.061880 = 
           0.097370  0.003740  0.013860 -0.021350
O1     4   0.106454  0.040157  0.591131 11.000000  0.117760  0.192630 = 
           0.114260  0.077570 -0.037070 -0.075290
AFIX 3
H1C    2   0.061314 -0.009223  0.592041 11.000000 -1.200000
H1D    2   0.092774  0.065397  0.543311 11.000000 -1.200000
AFIX 0
P1     5   0.649669  0.674710  0.629619 11.000000  0.040860  0.036290 = 
           0.032190 -0.004890  0.004580 -0.006140
C1     1   0.674196  0.695340  0.375343 11.000000  0.060160  0.055600 = 
           0.039550  0.004420  0.014300 -0.010610
C2     1   0.642273  0.652051  0.297055 11.000000  0.074040  0.086400 = 
           0.038490  0.009840  0.007770 -0.018560
AFIX 43
H2     2   0.596477  0.688403  0.255193 11.000000 -1.200000
AFIX 0
C3     1   0.678082  0.557378  0.282383 11.000000  0.076300  0.099980 = 
           0.044710 -0.025620  0.021050 -0.029780
AFIX 43
H3     2   0.656900  0.528692  0.230652 11.000000 -1.200000
AFIX 0
C4     1   0.746574  0.503739  0.345227 11.000000  0.055220  0.068740 = 
           0.056620 -0.019550  0.023710 -0.020300
C5     1   0.772973  0.548825  0.422539 11.000000  0.040710  0.046440 = 
           0.052610 -0.007640  0.021500 -0.014650
C6     1   0.838863  0.494982  0.490655 11.000000  0.034650  0.043390 = 
           0.057040 -0.002420  0.018190 -0.005050
C7     1   0.878385  0.397614  0.478854 11.000000  0.038490  0.047530 = 
           0.092640 -0.010660  0.028080 -0.004160
C8     1   0.940455  0.348382  0.546959 11.000000  0.058770  0.046680 = 
           0.117160  0.008470  0.031940  0.007740
AFIX 43
H8     2   0.967806  0.283121  0.542050 11.000000 -1.200000
AFIX 0
C9     1   0.961058  0.395208  0.620194 11.000000  0.057490  0.067110 = 
           0.095790  0.031770  0.023830  0.019490
AFIX 43
H9     2   1.003212  0.362607  0.665815 11.000000 -1.200000
AFIX 0
C10    1   0.919169  0.492260  0.627339 11.000000  0.045200  0.060380 = 
           0.059990  0.016370  0.016770  0.009190
C11    1   0.789523  0.403371  0.336077 11.000000  0.055430  0.093740 = 
           0.096290 -0.059970  0.035040 -0.027080
AFIX 43
H11    2   0.772435  0.371769  0.285273 11.000000 -1.200000
AFIX 0
C12    1   0.853398  0.354829  0.399131 11.000000  0.054100  0.066220 = 
           0.118500 -0.038490  0.028340 -0.005740
AFIX 43
H12    2   0.882403  0.291178  0.390678 11.000000 -1.200000
AFIX 0
C13    1   0.638561  0.798486  0.392300 11.000000  0.091260  0.067110 = 
           0.059770  0.015810  0.000120  0.009370
AFIX 137
H13A   2   0.601228  0.796707  0.437785 11.000000 -1.500000
H13B   2   0.587305  0.824348  0.345030 11.000000 -1.500000
H13C   2   0.703870  0.841787  0.405162 11.000000 -1.500000
AFIX 0
C14    1   0.941101  0.545037  0.707399 11.000000  0.061950  0.110030 = 
           0.062700  0.022770  0.009240  0.022980
AFIX 137
H14A   2   0.935815  0.617105  0.698750 11.000000 -1.500000
H14B   2   1.015686  0.528133  0.737145 11.000000 -1.500000
H14C   2   0.886004  0.524047  0.738137 11.000000 -1.500000
AFIX 0
C15    1   0.570793  0.555836  0.606701 11.000000  0.050480  0.034300 = 
           0.042230 -0.003640  0.004270 -0.008290
AFIX 23
H15A   2   0.622629  0.498842  0.618043 11.000000 -1.200000
H15B   2   0.515852  0.549745  0.641473 11.000000 -1.200000
AFIX 0
C16    1   0.509160  0.553016  0.516288 11.000000  0.052080  0.034140 = 
           0.048600 -0.008790 -0.001010 -0.009620
AFIX 23
H16A   2   0.436345  0.586569  0.510772 11.000000 -1.200000
H16B   2   0.553399  0.590439  0.483803 11.000000 -1.200000
AFIX 0
C17    1   0.540797  0.772017  0.620808 11.000000  0.046310  0.041210 = 
           0.028350 -0.005840  0.003420 -0.005540
C18    1   0.564188  0.868537  0.595882 11.000000  0.073760  0.042770 = 
           0.047050  0.001870  0.019820  0.001500
AFIX 43
H18    2   0.633222  0.881746  0.581340 11.000000 -1.200000
AFIX 0
C19    1   0.485331  0.945179  0.592562 11.000000  0.111300  0.044630 = 
           0.048970  0.002800  0.015640  0.013720
AFIX 43
H19    2   0.502378  1.009962  0.576466 11.000000 -1.200000
AFIX 0
C20    1   0.383959  0.927812  0.612247 11.000000  0.074010  0.057450 = 
           0.067540 -0.016950 -0.003070  0.015560
AFIX 43
H20    2   0.330909  0.979770  0.608679 11.000000 -1.200000
AFIX 0
C21    1   0.360183  0.833781  0.637303 11.000000  0.044880  0.066370 = 
           0.098920 -0.027310  0.012720  0.002220
AFIX 43
H21    2   0.290816  0.821483  0.651622 11.000000 -1.200000
AFIX 0
C22    1   0.438500  0.755946  0.641710 11.000000  0.053090  0.043970 = 
           0.078310 -0.007290  0.017210 -0.003740
AFIX 43
H22    2   0.421179  0.691885  0.659138 11.000000 -1.200000
AFIX 0
C23    1   0.700844  0.674062  0.740679 11.000000  0.044090  0.042450 = 
           0.039120 -0.005350  0.007860  0.002130
C24    1   0.774516  0.751032  0.771964 11.000000  0.073290  0.050100 = 
           0.045440 -0.008370 -0.004510 -0.005630
AFIX 43
H24    2   0.795357  0.798977  0.736933 11.000000 -1.200000
AFIX 0
C25    1   0.817381  0.757418  0.854550 11.000000  0.100620  0.067950 = 
           0.050730 -0.017500 -0.016100  0.007650
AFIX 43
H25    2   0.866517  0.809959  0.875236 11.000000 -1.200000
AFIX 0
C26    1   0.788086  0.686946  0.906268 11.000000  0.094180  0.100960 = 
           0.037910 -0.005290 -0.007640  0.026170
AFIX 43
H26    2   0.817919  0.691172  0.962077 11.000000 -1.200000
AFIX 0
C27    1   0.715793  0.610903  0.876711 11.000000  0.096910  0.099070 = 
           0.046160  0.024150  0.013370  0.004050
AFIX 43
H27    2   0.695803  0.563056  0.912170 11.000000 -1.200000
AFIX 0
C28    1   0.671639  0.604373  0.793730 11.000000  0.067530  0.069180 = 
           0.052150  0.008220  0.007320 -0.012160
AFIX 43
H28    2   0.621625  0.552189  0.773688 11.000000 -1.200000
AFIX 0
C29    1   0.890418  0.803921  0.578134 11.000000  0.053970  0.044400 = 
           0.051270  0.001430  0.015500 -0.002580  
Q1     1   0.0946    0.1818    0.6686    1.00000   0.05      0.67   
Q2     1   1.0752    0.3087    0.5143    1.00000   0.05      0.36   
Q3     1   0.7876    0.7782    0.5568    1.00000   0.05      0.32   
Q4     1   0.8798    0.6844    0.5419    1.00000   0.05      0.26   
Q5     1   0.7369    0.4551    0.2408    1.00000   0.05      0.25  
Q6     1   0.6080    0.5517    0.4898    1.00000   0.05      0.25   
Q7     1   1.0164    0.6026    0.7008    1.00000   0.05      0.24  
Q8     1   0.8035    0.4005    0.2370    1.00000   0.05      0.23   
Q9     1   0.6684    0.8086    0.7870    1.00000   0.05      0.23   
Q10    1   0.7268    0.3597    0.5077    1.00000   0.05      0.22   
Q11    1   0.6819    0.8544    0.3290    1.00000   0.05      0.22   
Q12    1   0.7635    0.3772    0.5336    1.00000   0.05      0.22   
Q13    1   0.8169    0.5148    0.4722    1.00000   0.05      0.22   
Q14    1   0.5717    0.5533    0.5585    1.00000   0.05      0.22   
Q15    1   0.6737    0.5545    0.7787    1.00000   0.05      0.22   
Q16    1   0.8132    0.8040    1.0009    1.00000   0.05      0.21   
Q17    1   0.3512    0.5033    0.4725    1.00000   0.05      0.21   
Q18    1   0.4529    0.7257    0.6939    1.00000   0.05      0.21   
Q19    1   0.9858    0.5961    0.5872    1.00000   0.05      0.21   
Q20    1   0.9081    0.7178    0.9499    1.00000   0.05      0.20  
HKLF 4 
END  
;
_cod_data_source_file            suppl_ncrs-2016-0285_suppl.cif
_cod_data_source_block           141123f
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8106595
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.78964(4) 0.68963(3) 0.55963(3) 0.0443(2) Uani 1 1 d . . .
N1 N 0.7374(3) 0.6447(2) 0.43639(18) 0.0421(8) Uani 1 1 d . . .
N2 N 0.8600(3) 0.5418(2) 0.5637(2) 0.0444(8) Uani 1 1 d . . .
N3 N 0.9496(3) 0.8714(3) 0.5890(3) 0.0808(13) Uani 1 1 d . . .
O1 O 0.1065(3) 0.0402(4) 0.5911(3) 0.150(2) Uani 1 1 d . . .
H1C H 0.0613 -0.0092 0.5920 0.180 Uiso 1 1 d R . .
H1D H 0.0928 0.0654 0.5433 0.180 Uiso 1 1 d R . .
P1 P 0.64967(8) 0.67471(7) 0.62962(6) 0.0369(3) Uani 1 1 d . . .
C1 C 0.6742(4) 0.6953(3) 0.3753(2) 0.0512(11) Uani 1 1 d . . .
C2 C 0.6423(4) 0.6521(4) 0.2971(3) 0.0668(13) Uani 1 1 d . . .
H2 H 0.5965 0.6884 0.2552 0.080 Uiso 1 1 calc R . .
C3 C 0.6781(4) 0.5574(4) 0.2824(3) 0.0724(15) Uani 1 1 d . . .
H3 H 0.6569 0.5287 0.2307 0.087 Uiso 1 1 calc R . .
C4 C 0.7466(4) 0.5037(4) 0.3452(3) 0.0584(12) Uani 1 1 d . . .
C5 C 0.7730(3) 0.5488(3) 0.4225(2) 0.0449(10) Uani 1 1 d . . .
C6 C 0.8389(3) 0.4950(3) 0.4907(3) 0.0438(10) Uani 1 1 d . . .
C7 C 0.8784(3) 0.3976(3) 0.4789(3) 0.0575(12) Uani 1 1 d . . .
C8 C 0.9405(4) 0.3484(4) 0.5470(4) 0.0722(15) Uani 1 1 d . . .
H8 H 0.9678 0.2831 0.5421 0.087 Uiso 1 1 calc R . .
C9 C 0.9611(4) 0.3952(4) 0.6202(3) 0.0723(15) Uani 1 1 d . . .
H9 H 1.0032 0.3626 0.6658 0.087 Uiso 1 1 calc R . .
C10 C 0.9192(3) 0.4923(3) 0.6273(3) 0.0543(11) Uani 1 1 d . . .
C11 C 0.7895(4) 0.4034(4) 0.3361(4) 0.0790(17) Uani 1 1 d . . .
H11 H 0.7724 0.3718 0.2853 0.095 Uiso 1 1 calc R . .
C12 C 0.8534(4) 0.3548(4) 0.3991(4) 0.0781(16) Uani 1 1 d . . .
H12 H 0.8824 0.2912 0.3907 0.094 Uiso 1 1 calc R . .
C13 C 0.6386(4) 0.7985(3) 0.3923(3) 0.0749(15) Uani 1 1 d . . .
H13A H 0.6012 0.7967 0.4378 0.112 Uiso 1 1 calc R . .
H13B H 0.5873 0.8243 0.3450 0.112 Uiso 1 1 calc R . .
H13C H 0.7039 0.8418 0.4052 0.112 Uiso 1 1 calc R . .
C14 C 0.9411(4) 0.5450(4) 0.7074(3) 0.0787(15) Uani 1 1 d . . .
H14A H 0.9358 0.6171 0.6988 0.118 Uiso 1 1 calc R . .
H14B H 1.0157 0.5281 0.7371 0.118 Uiso 1 1 calc R . .
H14C H 0.8860 0.5240 0.7381 0.118 Uiso 1 1 calc R . .
C15 C 0.5708(3) 0.5558(3) 0.6067(2) 0.0431(9) Uani 1 1 d . . .
H15A H 0.6226 0.4988 0.6180 0.052 Uiso 1 1 calc R . .
H15B H 0.5159 0.5497 0.6415 0.052 Uiso 1 1 calc R . .
C16 C 0.5092(3) 0.5530(2) 0.5163(2) 0.0466(10) Uani 1 1 d . . .
H16A H 0.4363 0.5866 0.5108 0.056 Uiso 1 1 calc R . .
H16B H 0.5534 0.5904 0.4838 0.056 Uiso 1 1 calc R . .
C17 C 0.5408(3) 0.7720(3) 0.6208(2) 0.0392(9) Uani 1 1 d . . .
C18 C 0.5642(4) 0.8685(3) 0.5959(2) 0.0535(11) Uani 1 1 d . . .
H18 H 0.6332 0.8817 0.5813 0.064 Uiso 1 1 calc R . .
C19 C 0.4853(5) 0.9452(3) 0.5926(3) 0.0684(14) Uani 1 1 d . . .
H19 H 0.5024 1.0100 0.5765 0.082 Uiso 1 1 calc R . .
C20 C 0.3840(4) 0.9278(4) 0.6122(3) 0.0688(14) Uani 1 1 d . . .
H20 H 0.3309 0.9798 0.6087 0.083 Uiso 1 1 calc R . .
C21 C 0.3602(4) 0.8338(4) 0.6373(3) 0.0703(14) Uani 1 1 d . . .
H21 H 0.2908 0.8215 0.6516 0.084 Uiso 1 1 calc R . .
C22 C 0.4385(3) 0.7559(3) 0.6417(3) 0.0579(12) Uani 1 1 d . . .
H22 H 0.4212 0.6919 0.6591 0.070 Uiso 1 1 calc R . .
C23 C 0.7008(3) 0.6741(3) 0.7407(2) 0.0420(9) Uani 1 1 d . . .
C24 C 0.7745(4) 0.7510(3) 0.7720(3) 0.0587(12) Uani 1 1 d . . .
H24 H 0.7954 0.7990 0.7369 0.070 Uiso 1 1 calc R . .
C25 C 0.8174(5) 0.7574(4) 0.8545(3) 0.0776(16) Uani 1 1 d . . .
H25 H 0.8665 0.8100 0.8752 0.093 Uiso 1 1 calc R . .
C26 C 0.7881(5) 0.6869(4) 0.9063(3) 0.0807(17) Uani 1 1 d . . .
H26 H 0.8179 0.6912 0.9621 0.097 Uiso 1 1 calc R . .
C27 C 0.7158(5) 0.6109(4) 0.8767(3) 0.0809(16) Uani 1 1 d . . .
H27 H 0.6958 0.5631 0.9122 0.097 Uiso 1 1 calc R . .
C28 C 0.6716(4) 0.6044(4) 0.7937(3) 0.0637(12) Uani 1 1 d . . .
H28 H 0.6216 0.5522 0.7737 0.076 Uiso 1 1 calc R . .
C29 C 0.8904(4) 0.8039(3) 0.5781(3) 0.0492(10) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0500(3) 0.0442(3) 0.0390(3) -0.0026(2) 0.0099(2) -0.0021(2)
N1 0.0498(19) 0.0452(19) 0.0327(18) 0.0005(15) 0.0116(15) -0.0042(16)
N2 0.0431(19) 0.0445(19) 0.049(2) 0.0061(16) 0.0166(16) 0.0032(15)
N3 0.081(3) 0.062(3) 0.097(3) 0.004(2) 0.014(3) -0.021(2)
O1 0.118(3) 0.193(5) 0.114(4) 0.078(3) -0.037(3) -0.075(3)
P1 0.0409(6) 0.0363(5) 0.0322(5) -0.0049(4) 0.0046(4) -0.0061(4)
C1 0.060(3) 0.056(3) 0.040(2) 0.004(2) 0.014(2) -0.011(2)
C2 0.074(3) 0.086(4) 0.038(3) 0.010(2) 0.008(2) -0.019(3)
C3 0.076(3) 0.100(4) 0.045(3) -0.026(3) 0.021(3) -0.030(3)
C4 0.055(3) 0.069(3) 0.057(3) -0.020(2) 0.024(2) -0.020(2)
C5 0.041(2) 0.046(2) 0.053(2) -0.008(2) 0.0215(19) -0.0147(19)
C6 0.035(2) 0.043(2) 0.057(3) -0.002(2) 0.0182(19) -0.0050(18)
C7 0.038(2) 0.048(3) 0.093(4) -0.011(3) 0.028(2) -0.004(2)
C8 0.059(3) 0.047(3) 0.117(5) 0.008(3) 0.032(3) 0.008(2)
C9 0.057(3) 0.067(3) 0.096(4) 0.032(3) 0.024(3) 0.019(3)
C10 0.045(2) 0.060(3) 0.060(3) 0.016(2) 0.017(2) 0.009(2)
C11 0.055(3) 0.094(4) 0.096(4) -0.060(3) 0.035(3) -0.027(3)
C12 0.054(3) 0.066(3) 0.118(5) -0.038(3) 0.028(3) -0.006(3)
C13 0.091(4) 0.067(3) 0.060(3) 0.016(3) 0.000(3) 0.009(3)
C14 0.062(3) 0.110(4) 0.063(3) 0.023(3) 0.009(3) 0.023(3)
C15 0.050(2) 0.034(2) 0.042(2) -0.0036(17) 0.0043(18) -0.0083(18)
C16 0.052(2) 0.034(2) 0.049(2) -0.0088(18) -0.0010(19) -0.0096(19)
C17 0.046(2) 0.041(2) 0.0284(19) -0.0058(16) 0.0034(17) -0.0055(18)
C18 0.074(3) 0.043(2) 0.047(3) 0.002(2) 0.020(2) 0.001(2)
C19 0.111(4) 0.045(3) 0.049(3) 0.003(2) 0.016(3) 0.014(3)
C20 0.074(3) 0.057(3) 0.068(3) -0.017(3) -0.003(3) 0.016(3)
C21 0.045(3) 0.066(3) 0.099(4) -0.027(3) 0.013(3) 0.002(2)
C22 0.053(3) 0.044(2) 0.078(3) -0.007(2) 0.017(2) -0.004(2)
C23 0.044(2) 0.042(2) 0.039(2) -0.0053(18) 0.0079(18) 0.0021(18)
C24 0.073(3) 0.050(3) 0.045(3) -0.008(2) -0.005(2) -0.006(2)
C25 0.101(4) 0.068(3) 0.051(3) -0.017(3) -0.016(3) 0.008(3)
C26 0.094(4) 0.101(5) 0.038(3) -0.005(3) -0.008(3) 0.026(3)
C27 0.097(4) 0.099(4) 0.046(3) 0.024(3) 0.013(3) 0.004(3)
C28 0.068(3) 0.069(3) 0.052(3) 0.008(2) 0.007(2) -0.012(2)
C29 0.054(3) 0.044(2) 0.051(3) 0.001(2) 0.015(2) -0.003(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C29 Cu1 N1 115.43(15) . .
C29 Cu1 N2 118.63(15) . .
N1 Cu1 N2 79.13(12) . .
C29 Cu1 P1 120.14(13) . .
N1 Cu1 P1 112.17(9) . .
N2 Cu1 P1 103.94(9) . .
C1 N1 C5 119.1(3) . .
C1 N1 Cu1 128.4(3) . .
C5 N1 Cu1 112.5(2) . .
C10 N2 C6 118.3(3) . .
C10 N2 Cu1 128.7(3) . .
C6 N2 Cu1 113.1(2) . .
H1C O1 H1D 108.3 . .
C17 P1 C15 104.49(17) . .
C17 P1 C23 99.94(16) . .
C15 P1 C23 105.10(17) . .
C17 P1 Cu1 120.14(13) . .
C15 P1 Cu1 112.24(13) . .
C23 P1 Cu1 113.25(13) . .
N1 C1 C2 121.2(4) . .
N1 C1 C13 117.5(4) . .
C2 C1 C13 121.3(4) . .
C3 C2 C1 120.2(4) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 119.5(4) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 118.1(4) . .
C3 C4 C11 123.9(5) . .
C5 C4 C11 118.0(5) . .
N1 C5 C4 121.9(4) . .
N1 C5 C6 117.6(3) . .
C4 C5 C6 120.5(4) . .
N2 C6 C7 122.9(4) . .
N2 C6 C5 117.7(3) . .
C7 C6 C5 119.4(4) . .
C8 C7 C6 117.1(5) . .
C8 C7 C12 124.0(5) . .
C6 C7 C12 118.9(5) . .
C9 C8 C7 120.0(5) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 119.8(5) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N2 C10 C9 122.0(4) . .
N2 C10 C14 117.4(4) . .
C9 C10 C14 120.6(4) . .
C12 C11 C4 121.2(5) . .
C12 C11 H11 119.4 . .
C4 C11 H11 119.4 . .
C11 C12 C7 121.9(5) . .
C11 C12 H12 119.1 . .
C7 C12 H12 119.1 . .
C1 C13 H13A 109.5 . .
C1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 P1 110.5(2) . .
C16 C15 H15A 109.5 . .
P1 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
P1 C15 H15B 109.5 . .
H15A C15 H15B 108.1 . .
C16 C16 C15 112.6(4) 3_666 .
C16 C16 H16A 109.1 3_666 .
C15 C16 H16A 109.1 . .
C16 C16 H16B 109.1 3_666 .
C15 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
C22 C17 C18 118.0(4) . .
C22 C17 P1 123.0(3) . .
C18 C17 P1 118.9(3) . .
C19 C18 C17 120.2(4) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C20 C19 C18 121.2(5) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C19 C20 C21 119.3(5) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C20 C21 C22 120.5(5) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C17 C22 C21 120.9(4) . .
C17 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C28 C23 C24 118.5(4) . .
C28 C23 P1 125.5(3) . .
C24 C23 P1 116.0(3) . .
C25 C24 C23 120.4(5) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C26 C25 C24 120.2(5) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C27 C26 C25 120.2(5) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C26 C27 C28 119.9(5) . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C23 C28 C27 120.7(4) . .
C23 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
N3 C29 Cu1 179.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C29 1.919(4) .
Cu1 N1 2.111(3) .
Cu1 N2 2.118(3) .
Cu1 P1 2.2504(11) .
N1 C1 1.322(5) .
N1 C5 1.368(5) .
N2 C10 1.324(5) .
N2 C6 1.345(5) .
N3 C29 1.131(5) .
O1 H1C 0.8500 .
O1 H1D 0.8500 .
P1 C17 1.818(4) .
P1 C15 1.831(3) .
P1 C23 1.832(4) .
C1 C2 1.407(6) .
C1 C13 1.469(6) .
C2 C3 1.358(6) .
C2 H2 0.9300 .
C3 C4 1.388(6) .
C3 H3 0.9300 .
C4 C5 1.398(5) .
C4 C11 1.439(7) .
C5 C6 1.435(5) .
C6 C7 1.396(5) .
C7 C8 1.388(6) .
C7 C12 1.421(6) .
C8 C9 1.347(7) .
C8 H8 0.9300 .
C9 C10 1.388(6) .
C9 H9 0.9300 .
C10 C14 1.483(6) .
C11 C12 1.334(7) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.542(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C16 1.498(6) 3_666
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C22 1.365(5) .
C17 C18 1.384(5) .
C18 C19 1.380(6) .
C18 H18 0.9300 .
C19 C20 1.349(6) .
C19 H19 0.9300 .
C20 C21 1.356(6) .
C20 H20 0.9300 .
C21 C22 1.385(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C28 1.371(5) .
C23 C24 1.378(5) .
C24 C25 1.374(6) .
C24 H24 0.9300 .
C25 C26 1.363(7) .
C25 H25 0.9300 .
C26 C27 1.353(7) .
C26 H26 0.9300 .
C27 C28 1.383(6) .
C27 H27 0.9300 .
C28 H28 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C29 Cu1 N1 C1 -65.6(4) . . . .
N2 Cu1 N1 C1 177.7(3) . . . .
P1 Cu1 N1 C1 77.0(3) . . . .
C29 Cu1 N1 C5 116.8(3) . . . .
N2 Cu1 N1 C5 0.1(2) . . . .
P1 Cu1 N1 C5 -100.6(2) . . . .
C29 Cu1 N2 C10 67.6(4) . . . .
N1 Cu1 N2 C10 -179.2(3) . . . .
P1 Cu1 N2 C10 -68.9(3) . . . .
C29 Cu1 N2 C6 -112.9(3) . . . .
N1 Cu1 N2 C6 0.3(2) . . . .
P1 Cu1 N2 C6 110.7(2) . . . .
C29 Cu1 P1 C17 60.4(2) . . . .
N1 Cu1 P1 C17 -80.17(16) . . . .
N2 Cu1 P1 C17 -163.92(16) . . . .
C29 Cu1 P1 C15 -176.20(19) . . . .
N1 Cu1 P1 C15 43.20(16) . . . .
N2 Cu1 P1 C15 -40.55(16) . . . .
C29 Cu1 P1 C23 -57.39(19) . . . .
N1 Cu1 P1 C23 162.01(16) . . . .
N2 Cu1 P1 C23 78.26(16) . . . .
C5 N1 C1 C2 0.6(6) . . . .
Cu1 N1 C1 C2 -176.8(3) . . . .
C5 N1 C1 C13 -179.4(4) . . . .
Cu1 N1 C1 C13 3.2(6) . . . .
N1 C1 C2 C3 -1.3(7) . . . .
C13 C1 C2 C3 178.7(4) . . . .
C1 C2 C3 C4 -0.1(7) . . . .
C2 C3 C4 C5 2.1(6) . . . .
C2 C3 C4 C11 -179.7(4) . . . .
C1 N1 C5 C4 1.5(5) . . . .
Cu1 N1 C5 C4 179.3(3) . . . .
C1 N1 C5 C6 -178.4(3) . . . .
Cu1 N1 C5 C6 -0.5(4) . . . .
C3 C4 C5 N1 -2.8(6) . . . .
C11 C4 C5 N1 178.8(4) . . . .
C3 C4 C5 C6 177.0(4) . . . .
C11 C4 C5 C6 -1.4(6) . . . .
C10 N2 C6 C7 -1.3(6) . . . .
Cu1 N2 C6 C7 179.1(3) . . . .
C10 N2 C6 C5 178.9(3) . . . .
Cu1 N2 C6 C5 -0.7(4) . . . .
N1 C5 C6 N2 0.8(5) . . . .
C4 C5 C6 N2 -179.0(3) . . . .
N1 C5 C6 C7 -179.0(3) . . . .
C4 C5 C6 C7 1.2(5) . . . .
N2 C6 C7 C8 1.0(6) . . . .
C5 C6 C7 C8 -179.2(4) . . . .
N2 C6 C7 C12 -179.0(4) . . . .
C5 C6 C7 C12 0.8(6) . . . .
C6 C7 C8 C9 -0.7(6) . . . .
C12 C7 C8 C9 179.3(4) . . . .
C7 C8 C9 C10 0.6(7) . . . .
C6 N2 C10 C9 1.2(6) . . . .
Cu1 N2 C10 C9 -179.3(3) . . . .
C6 N2 C10 C14 -179.7(4) . . . .
Cu1 N2 C10 C14 -0.2(5) . . . .
C8 C9 C10 N2 -0.9(7) . . . .
C8 C9 C10 C14 -179.9(4) . . . .
C3 C4 C11 C12 -178.8(5) . . . .
C5 C4 C11 C12 -0.5(7) . . . .
C4 C11 C12 C7 2.6(7) . . . .
C8 C7 C12 C11 177.3(4) . . . .
C6 C7 C12 C11 -2.7(7) . . . .
C17 P1 C15 C16 67.6(3) . . . .
C23 P1 C15 C16 172.4(3) . . . .
Cu1 P1 C15 C16 -64.1(3) . . . .
P1 C15 C16 C16 152.9(4) . . . 3_666
C15 P1 C17 C22 34.0(4) . . . .
C23 P1 C17 C22 -74.5(3) . . . .
Cu1 P1 C17 C22 161.0(3) . . . .
C15 P1 C17 C18 -149.5(3) . . . .
C23 P1 C17 C18 102.0(3) . . . .
Cu1 P1 C17 C18 -22.4(3) . . . .
C22 C17 C18 C19 -0.1(6) . . . .
P1 C17 C18 C19 -176.8(3) . . . .
C17 C18 C19 C20 -0.9(6) . . . .
C18 C19 C20 C21 1.3(7) . . . .
C19 C20 C21 C22 -0.8(7) . . . .
C18 C17 C22 C21 0.6(6) . . . .
P1 C17 C22 C21 177.1(3) . . . .
C20 C21 C22 C17 -0.2(7) . . . .
C17 P1 C23 C28 100.5(4) . . . .
C15 P1 C23 C28 -7.5(4) . . . .
Cu1 P1 C23 C28 -130.4(4) . . . .
C17 P1 C23 C24 -79.3(3) . . . .
C15 P1 C23 C24 172.6(3) . . . .
Cu1 P1 C23 C24 49.8(3) . . . .
C28 C23 C24 C25 -0.1(6) . . . .
P1 C23 C24 C25 179.8(4) . . . .
C23 C24 C25 C26 0.6(7) . . . .
C24 C25 C26 C27 -0.7(8) . . . .
C25 C26 C27 C28 0.2(8) . . . .
C24 C23 C28 C27 -0.4(7) . . . .
P1 C23 C28 C27 179.8(4) . . . .
C26 C27 C28 C23 0.4(8) . . . .
N1 Cu1 C29 N3 98(100) . . . .
N2 Cu1 C29 N3 -171(100) . . . .
P1 Cu1 C29 N3 -41(100) . . . .