#------------------------------------------------------------------------------
#$Date: 2023-11-08 00:58:23 +0200 (Wed, 08 Nov 2023) $
#$Revision: 287472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132309.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_7132309
loop_
_publ_author_name
'Grasruck, Alexander'
'Parla, Giorgio'
'Lou, Lisha'
'Langer, Jens'
'Neiß, Christian'
'Herrera, Alberto'
'Frieß, Sybille'
'Görling, Andreas'
'Schmid, Günter'
'Dorta, Romano'
_publ_section_title
;
 Trapping of soluble, KCl-stabilized Cu(I) hydrides with CO₂
 gives crystalline formates.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc03033d
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C40.891 H48.891 Cl0.109 Cu N2 O1.782 P2'
_chemical_formula_sum            'C40.89 H48.89 Cl0.11 Cu N2 O1.78 P2'
_chemical_formula_weight         726.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-05-24 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.29438(6)
_cell_length_b                   15.43040(8)
_cell_length_c                   23.74742(11)
_cell_measurement_reflns_used    23182
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.6770
_cell_measurement_theta_min      3.7010
_cell_volume                     3772.19(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -13.00   1.00    1.00    --  -41.44 -57.00-150.00  101
  2  ω    -39.00  82.00   1.00    1.00    --   41.44 -19.00-180.00  121
  3  ω     32.00 133.00   1.00    3.30    --  104.37 -61.00   0.00  101
  4  ω     76.00 178.00   1.00    3.30    --  104.37  30.00 150.00  102
  5  ω     31.00 112.00   1.00    3.30    --  104.37-125.00 -30.00   81
  6  ω     31.00 112.00   1.00    3.30    --  104.37-125.00  60.00   81
  7  ω     97.00 178.00   1.00    3.30    --  104.37 125.00 -60.00   81
  8  ω   -114.00 -13.00   1.00    1.00    --  -41.44 -57.00 -30.00  101
  9  ω    -86.00  -6.00   1.00    1.00    --  -41.44 125.00   0.00   80
 10  ω     52.00 178.00   1.00    3.30    --  104.37  15.00 -60.00  126
 11  ω     75.00 177.00   1.00    3.30    --  104.37  61.00  90.00  102
 12  ω     75.00 116.00   1.00    3.30    --  104.37  61.00-180.00   41
 13  ω     79.00 177.00   1.00    3.30    --  104.37  45.00  30.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0009585000
_diffrn_orient_matrix_UB_12      -0.0971849000
_diffrn_orient_matrix_UB_13      -0.0149099000
_diffrn_orient_matrix_UB_21      0.0424653000
_diffrn_orient_matrix_UB_22      -0.0221153000
_diffrn_orient_matrix_UB_23      0.0605254000
_diffrn_orient_matrix_UB_31      -0.1434823000
_diffrn_orient_matrix_UB_32      -0.0058665000
_diffrn_orient_matrix_UB_33      0.0179831000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28583
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.675
_diffrn_reflns_theta_min         3.416
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             1533
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 3134 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7366
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0566P)²+0.9931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                7302
_reflns_number_total             7366
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03033d2.cif
_cod_data_source_block           rodo190905b
_cod_database_code               7132309
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C40.9H48.9Cl0.1CuN2O1.8P2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.828
_shelx_estimated_absorpt_t_min   0.668
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(C1)=Sof(H1)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C36(H36), C39(H39)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31),
  C32(H32), C33(H33), C34(H34), C1(H1)
4.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C20(H20a,H20b,H20c), C21(H21a,H21b,
 H21c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C40(H40a,H40b,H40c), C41(H41a,
 H41b,H41c)
;
_olex2_date_sample_data_collection 2021-07-01
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.216
_oxdiff_exptl_absorpt_empirical_full_min 0.797
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61281(3) 0.67356(2) 0.36588(2) 0.01481(10) Uani 1 1 d . . . . .
P1 P 0.44722(6) 0.59381(4) 0.39944(2) 0.01380(13) Uani 1 1 d . . . . .
P2 P 0.75568(6) 0.66592(4) 0.29478(2) 0.01434(13) Uani 1 1 d . . . . .
N1 N 0.5057(2) 0.50845(14) 0.43752(9) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.6797(2) 0.67868(15) 0.23147(8) 0.0174(4) Uani 1 1 d . . . . .
C2 C 0.4246(3) 0.44353(18) 0.46315(11) 0.0213(6) Uani 1 1 d . . . . .
C3 C 0.3386(3) 0.4655(2) 0.50600(12) 0.0294(6) Uani 1 1 d . . . . .
H3 H 0.339378 0.522487 0.521163 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2514(3) 0.4043(3) 0.52677(15) 0.0416(9) Uani 1 1 d . . . . .
H4 H 0.191637 0.420023 0.555492 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2517(4) 0.3210(3) 0.50571(16) 0.0492(10) Uani 1 1 d . . . . .
H5 H 0.190479 0.279814 0.519108 0.059 Uiso 1 1 calc R U . . .
C6 C 0.3410(4) 0.2976(2) 0.46516(15) 0.0408(9) Uani 1 1 d . . . . .
H6 H 0.341348 0.239844 0.451394 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4307(3) 0.35693(19) 0.44392(12) 0.0286(7) Uani 1 1 d . . . . .
C8 C 0.5292(4) 0.32642(19) 0.40454(11) 0.0318(7) Uani 1 1 d . . . . .
H8 H 0.504415 0.281022 0.379745 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6507(4) 0.35571(18) 0.39975(12) 0.0302(7) Uani 1 1 d . . . . .
H9 H 0.704574 0.326131 0.373585 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7106(3) 0.42786(18) 0.42996(12) 0.0241(6) Uani 1 1 d . . . . .
C11 C 0.8451(3) 0.4248(2) 0.44062(14) 0.0335(7) Uani 1 1 d . . . . .
H11 H 0.893040 0.375375 0.428921 0.040 Uiso 1 1 calc R U . . .
C12 C 0.9094(3) 0.4915(2) 0.46757(15) 0.0345(7) Uani 1 1 d . . . . .
H12 H 0.999767 0.487158 0.475083 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8416(3) 0.5643(2) 0.48345(13) 0.0281(6) Uani 1 1 d . . . . .
H13 H 0.885493 0.611096 0.501145 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7090(3) 0.56934(17) 0.47361(11) 0.0193(5) Uani 1 1 d . . . . .
H14 H 0.662874 0.619734 0.484905 0.023 Uiso 1 1 calc R U . . .
C15 C 0.6422(3) 0.50177(17) 0.44742(10) 0.0169(5) Uani 1 1 d . . . . .
C16 C 0.3318(3) 0.54886(18) 0.34680(11) 0.0214(5) Uani 1 1 d . . . . .
H16 H 0.304337 0.599117 0.323034 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4017(3) 0.48657(18) 0.30691(11) 0.0254(6) Uani 1 1 d . . . . .
H17A H 0.482542 0.513235 0.293732 0.038 Uiso 1 1 calc R U . . .
H17B H 0.345617 0.473955 0.274579 0.038 Uiso 1 1 calc R U . . .
H17C H 0.421613 0.432586 0.326863 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2061(3) 0.5088(2) 0.36936(13) 0.0288(6) Uani 1 1 d . . . . .
H18A H 0.226568 0.456329 0.390830 0.043 Uiso 1 1 calc R U . . .
H18B H 0.149028 0.493915 0.337772 0.043 Uiso 1 1 calc R U . . .
H18C H 0.162106 0.550585 0.393927 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3399(3) 0.65787(18) 0.44600(11) 0.0211(5) Uani 1 1 d . . . . .
H19 H 0.266113 0.620217 0.458356 0.025 Uiso 1 1 calc R U . . .
C20 C 0.4120(3) 0.69001(19) 0.49831(11) 0.0247(6) Uani 1 1 d . . . . .
H20A H 0.449101 0.640448 0.518495 0.037 Uiso 1 1 calc R U . . .
H20B H 0.351256 0.720739 0.523023 0.037 Uiso 1 1 calc R U . . .
H20C H 0.481873 0.729424 0.486919 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2847(3) 0.7345(2) 0.41275(13) 0.0264(6) Uani 1 1 d . . . . .
H21A H 0.355893 0.772661 0.401063 0.040 Uiso 1 1 calc R U . . .
H21B H 0.224006 0.766901 0.436541 0.040 Uiso 1 1 calc R U . . .
H21C H 0.239063 0.712949 0.379359 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5430(3) 0.69604(17) 0.23061(10) 0.0181(5) Uani 1 1 d . . . . .
C23 C 0.4951(3) 0.76653(18) 0.26116(11) 0.0208(5) Uani 1 1 d . . . . .
H23 H 0.553586 0.803438 0.280689 0.025 Uiso 1 1 calc R U . . .
C24 C 0.3620(3) 0.78313(19) 0.26320(12) 0.0256(6) Uani 1 1 d . . . . .
H24 H 0.330031 0.830593 0.284588 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2769(3) 0.7307(2) 0.23418(13) 0.0280(6) Uani 1 1 d . . . . .
H25 H 0.186399 0.742608 0.234914 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3238(3) 0.6600(2) 0.20374(12) 0.0254(6) Uani 1 1 d . . . . .
H26 H 0.264345 0.623915 0.184121 0.030 Uiso 1 1 calc R U . . .
C27 C 0.4572(3) 0.64126(18) 0.20150(10) 0.0210(5) Uani 1 1 d . . . . .
C28 C 0.4979(3) 0.56342(19) 0.17091(11) 0.0238(6) Uani 1 1 d . . . . .
H28 H 0.435197 0.518416 0.168420 0.029 Uiso 1 1 calc R U . . .
C29 C 0.6125(3) 0.54746(18) 0.14593(11) 0.0257(6) Uani 1 1 d . . . . .
H29 H 0.623000 0.491449 0.129963 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7222(3) 0.60619(19) 0.14055(11) 0.0235(6) Uani 1 1 d . . . . .
C31 C 0.8057(3) 0.5967(2) 0.09416(12) 0.0300(6) Uani 1 1 d . . . . .
H31 H 0.792633 0.549802 0.068895 0.036 Uiso 1 1 calc R U . . .
C32 C 0.9063(3) 0.6541(2) 0.08441(13) 0.0347(7) Uani 1 1 d . . . . .
H32 H 0.964299 0.644821 0.053886 0.042 Uiso 1 1 calc R U . . .
C33 C 0.9220(3) 0.7247(2) 0.11918(13) 0.0340(7) Uani 1 1 d . . . . .
H33 H 0.987805 0.766138 0.111348 0.041 Uiso 1 1 calc R U . . .
C34 C 0.8419(3) 0.7354(2) 0.16564(12) 0.0254(6) Uani 1 1 d . . . . .
H34 H 0.852232 0.784854 0.189068 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7464(3) 0.67440(18) 0.17829(10) 0.0195(5) Uani 1 1 d . . . . .
C36 C 0.8545(3) 0.56474(18) 0.29142(11) 0.0213(5) Uani 1 1 d . . . . .
H36 H 0.892138 0.556890 0.329904 0.026 Uiso 1 1 calc R U . . .
C37 C 0.7674(3) 0.48627(18) 0.28143(13) 0.0281(6) Uani 1 1 d . . . . .
H37A H 0.699266 0.484583 0.310229 0.042 Uiso 1 1 calc R U . . .
H37B H 0.819518 0.433221 0.283579 0.042 Uiso 1 1 calc R U . . .
H37C H 0.727492 0.490585 0.244074 0.042 Uiso 1 1 calc R U . . .
C38 C 0.9699(3) 0.5645(2) 0.25091(13) 0.0278(6) Uani 1 1 d . . . . .
H38A H 0.938716 0.573259 0.212335 0.042 Uiso 1 1 calc R U . . .
H38B H 1.015095 0.508713 0.253398 0.042 Uiso 1 1 calc R U . . .
H38C H 1.029859 0.611290 0.261015 0.042 Uiso 1 1 calc R U . . .
C39 C 0.8844(3) 0.74915(17) 0.30051(12) 0.0214(5) Uani 1 1 d . . . . .
H39 H 0.946221 0.742001 0.268340 0.026 Uiso 1 1 calc R U . . .
C40 C 0.9581(3) 0.7349(2) 0.35563(13) 0.0291(6) Uani 1 1 d . . . . .
H40A H 0.896090 0.731241 0.386857 0.044 Uiso 1 1 calc R U . . .
H40B H 1.017659 0.783401 0.362049 0.044 Uiso 1 1 calc R U . . .
H40C H 1.007707 0.680777 0.353315 0.044 Uiso 1 1 calc R U . . .
C41 C 0.8283(3) 0.84091(18) 0.29886(13) 0.0271(6) Uani 1 1 d . . . . .
H41A H 0.778078 0.848628 0.264164 0.041 Uiso 1 1 calc R U . . .
H41B H 0.899322 0.883167 0.299875 0.041 Uiso 1 1 calc R U . . .
H41C H 0.771526 0.849701 0.331490 0.041 Uiso 1 1 calc R U . . .
O1 O 0.6585(2) 0.76689(16) 0.42118(9) 0.0202(6) Uani 0.891(6) 1 d . . P A 1
O2 O 0.5432(3) 0.87283(16) 0.38035(10) 0.0320(7) Uani 0.891(6) 1 d . . P A 1
C1 C 0.6132(6) 0.8429(4) 0.4168(2) 0.0187(10) Uani 0.891(6) 1 d . . P A 1
H1 H 0.637226 0.881978 0.445903 0.022 Uiso 0.891(6) 1 calc R U P A 1
Cl1 Cl 0.6101(14) 0.8171(7) 0.4073(5) 0.025(3) Uani 0.109(6) 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -2 0.0391
2 0 -1 0.0962
-2 0 1 0.1055
6 1 -4 0.0938
0 -8 -10 0.0962
0 8 10 0.0927
0 -10 4 0.1059
-6 -3 5 0.1034
6 -3 -3 0.1112
0 -6 12 0.0607
-6 -2 7 0.0886
0 0 15 0.0833
5 0 -10 0.0909
5 3 9 0.1043
5 -1 -9 0.0915
0 3 14 0.0855
3 -3 -14 0.0981
5 -3 9 0.1029
-2 -1 -15 0.1013
6 0 6 0.1007
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
_geom_angle_publ_flag
P1 Cu1 Cl1 110.3(3) . . ?
P2 Cu1 P1 137.34(3) . . ?
P2 Cu1 Cl1 111.2(3) . . ?
O1 Cu1 P1 109.80(7) . . ?
O1 Cu1 P2 112.16(7) . . ?
N1 P1 Cu1 110.02(8) . . ?
N1 P1 C16 107.08(11) . . ?
N1 P1 C19 107.85(12) . . ?
C16 P1 Cu1 116.77(9) . . ?
C19 P1 Cu1 111.87(9) . . ?
C19 P1 C16 102.69(13) . . ?
N2 P2 Cu1 110.90(8) . . ?
N2 P2 C36 107.99(12) . . ?
N2 P2 C39 108.24(12) . . ?
C36 P2 Cu1 115.72(9) . . ?
C39 P2 Cu1 112.21(9) . . ?
C39 P2 C36 101.15(13) . . ?
C2 N1 P1 123.79(18) . . ?
C15 N1 P1 119.34(17) . . ?
C15 N1 C2 116.8(2) . . ?
C22 N2 P2 118.99(16) . . ?
C22 N2 C35 117.7(2) . . ?
C35 N2 P2 123.32(17) . . ?
C3 C2 N1 120.6(3) . . ?
C3 C2 C7 119.7(3) . . ?
C7 C2 N1 119.7(3) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C8 122.9(3) . . ?
C6 C7 C2 118.3(3) . . ?
C6 C7 C8 118.8(3) . . ?
C7 C8 H8 116.7 . . ?
C9 C8 C7 126.7(3) . . ?
C9 C8 H8 116.7 . . ?
C8 C9 H9 116.1 . . ?
C8 C9 C10 127.7(3) . . ?
C10 C9 H9 116.1 . . ?
C11 C10 C9 118.6(3) . . ?
C15 C10 C9 123.5(3) . . ?
C15 C10 C11 117.9(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 N1 120.3(2) . . ?
C14 C15 N1 120.3(2) . . ?
C14 C15 C10 119.4(3) . . ?
P1 C16 H16 105.7 . . ?
C17 C16 P1 110.5(2) . . ?
C17 C16 H16 105.7 . . ?
C17 C16 C18 111.1(2) . . ?
C18 C16 P1 117.1(2) . . ?
C18 C16 H16 105.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19 108.6 . . ?
C20 C19 P1 111.63(19) . . ?
C20 C19 H19 108.6 . . ?
C20 C19 C21 110.4(2) . . ?
C21 C19 P1 109.02(19) . . ?
C21 C19 H19 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 119.0(2) . . ?
C23 C22 C27 120.1(2) . . ?
C27 C22 N2 120.8(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.3(3) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C28 123.9(3) . . ?
C26 C27 C22 118.2(3) . . ?
C26 C27 C28 117.9(3) . . ?
C27 C28 H28 115.8 . . ?
C29 C28 C27 128.4(3) . . ?
C29 C28 H28 115.8 . . ?
C28 C29 H29 116.3 . . ?
C28 C29 C30 127.4(3) . . ?
C30 C29 H29 116.3 . . ?
C31 C30 C29 118.6(3) . . ?
C35 C30 C29 123.3(2) . . ?
C35 C30 C31 118.0(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(3) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C30 C35 N2 120.7(2) . . ?
C34 C35 N2 119.6(2) . . ?
C34 C35 C30 119.6(2) . . ?
P2 C36 H36 105.9 . . ?
C37 C36 P2 110.53(19) . . ?
C37 C36 H36 105.9 . . ?
C37 C36 C38 110.9(2) . . ?
C38 C36 P2 116.9(2) . . ?
C38 C36 H36 105.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P2 C39 H39 108.8 . . ?
C40 C39 P2 108.54(19) . . ?
C40 C39 H39 108.8 . . ?
C40 C39 C41 110.0(2) . . ?
C41 C39 P2 111.7(2) . . ?
C41 C39 H39 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C1 O1 Cu1 121.7(3) . . ?
O1 C1 H1 115.6 . . ?
O2 C1 O1 128.9(5) . . ?
O2 C1 H1 115.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2483(7) . ?
Cu1 P2 2.2423(7) . ?
Cu1 O1 2.005(2) . ?
Cu1 Cl1 2.423(11) . ?
P1 N1 1.707(2) . ?
P1 C16 1.859(3) . ?
P1 C19 1.850(3) . ?
P2 N2 1.706(2) . ?
P2 C36 1.865(3) . ?
P2 C39 1.851(3) . ?
N1 C2 1.439(3) . ?
N1 C15 1.428(3) . ?
N2 C22 1.432(3) . ?
N2 C35 1.439(3) . ?
C2 C3 1.391(4) . ?
C2 C7 1.413(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(5) . ?
C7 C8 1.458(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.334(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.461(4) . ?
C10 C11 1.408(5) . ?
C10 C15 1.403(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(4) . ?
C16 H16 1.0000 . ?
C16 C17 1.529(4) . ?
C16 C18 1.531(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.530(4) . ?
C19 C21 1.531(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.398(4) . ?
C22 C27 1.405(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.404(4) . ?
C27 C28 1.465(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.343(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.454(4) . ?
C30 C31 1.405(4) . ?
C30 C35 1.405(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(4) . ?
C36 H36 1.0000 . ?
C36 C37 1.525(4) . ?
C36 C38 1.529(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.529(4) . ?
C39 C41 1.530(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O1 C1 1.267(6) . ?
O2 C1 1.217(6) . ?
C1 H1 0.9500 . ?
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
_geom_torsion_publ_flag
Cu1 P1 N1 C2 -177.94(19) . . . . ?
Cu1 P1 N1 C15 5.2(2) . . . . ?
Cu1 P1 C16 C17 62.2(2) . . . . ?
Cu1 P1 C16 C18 -169.17(19) . . . . ?
Cu1 P1 C19 C20 -62.8(2) . . . . ?
Cu1 P1 C19 C21 59.5(2) . . . . ?
Cu1 P2 N2 C22 2.9(2) . . . . ?
Cu1 P2 N2 C35 -178.24(19) . . . . ?
Cu1 P2 C36 C37 63.3(2) . . . . ?
Cu1 P2 C36 C38 -168.54(18) . . . . ?
Cu1 P2 C39 C40 60.5(2) . . . . ?
Cu1 P2 C39 C41 -61.0(2) . . . . ?
Cu1 O1 C1 O2 -2.8(8) . . . . ?
P1 N1 C2 C3 -64.5(3) . . . . ?
P1 N1 C2 C7 114.4(3) . . . . ?
P1 N1 C15 C10 -122.2(2) . . . . ?
P1 N1 C15 C14 56.7(3) . . . . ?
P2 N2 C22 C23 54.8(3) . . . . ?
P2 N2 C22 C27 -122.6(2) . . . . ?
P2 N2 C35 C30 112.7(3) . . . . ?
P2 N2 C35 C34 -63.2(3) . . . . ?
N1 P1 C16 C17 -61.6(2) . . . . ?
N1 P1 C16 C18 67.0(2) . . . . ?
N1 P1 C19 C20 58.4(2) . . . . ?
N1 P1 C19 C21 -179.43(19) . . . . ?
N1 C2 C3 C4 173.6(3) . . . . ?
N1 C2 C7 C6 -173.0(3) . . . . ?
N1 C2 C7 C8 9.3(4) . . . . ?
N2 P2 C36 C37 -61.6(2) . . . . ?
N2 P2 C36 C38 66.5(2) . . . . ?
N2 P2 C39 C40 -176.79(19) . . . . ?
N2 P2 C39 C41 61.7(2) . . . . ?
N2 C22 C23 C24 -177.3(2) . . . . ?
N2 C22 C27 C26 177.9(2) . . . . ?
N2 C22 C27 C28 0.7(4) . . . . ?
C2 N1 C15 C10 60.8(3) . . . . ?
C2 N1 C15 C14 -120.4(3) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C2 C7 C8 C9 31.2(4) . . . . ?
C3 C2 C7 C6 5.9(4) . . . . ?
C3 C2 C7 C8 -171.9(3) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C5 C6 C7 C2 -2.8(5) . . . . ?
C5 C6 C7 C8 175.1(3) . . . . ?
C6 C7 C8 C9 -146.5(3) . . . . ?
C7 C2 C3 C4 -5.2(4) . . . . ?
C7 C8 C9 C10 -4.1(5) . . . . ?
C8 C9 C10 C11 150.1(3) . . . . ?
C8 C9 C10 C15 -32.1(5) . . . . ?
C9 C10 C11 C12 178.2(3) . . . . ?
C9 C10 C15 N1 2.0(4) . . . . ?
C9 C10 C15 C14 -176.9(3) . . . . ?
C10 C11 C12 C13 -1.6(5) . . . . ?
C11 C10 C15 N1 179.8(3) . . . . ?
C11 C10 C15 C14 1.0(4) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C13 C14 C15 N1 -179.8(3) . . . . ?
C13 C14 C15 C10 -0.9(4) . . . . ?
C15 N1 C2 C3 112.5(3) . . . . ?
C15 N1 C2 C7 -68.7(3) . . . . ?
C15 C10 C11 C12 0.3(5) . . . . ?
C16 P1 N1 C2 -50.1(2) . . . . ?
C16 P1 N1 C15 133.0(2) . . . . ?
C16 P1 C19 C20 171.24(19) . . . . ?
C16 P1 C19 C21 -66.5(2) . . . . ?
C19 P1 N1 C2 59.8(2) . . . . ?
C19 P1 N1 C15 -117.1(2) . . . . ?
C19 P1 C16 C17 -175.04(18) . . . . ?
C19 P1 C16 C18 -46.4(2) . . . . ?
C22 N2 C35 C30 -68.5(3) . . . . ?
C22 N2 C35 C34 115.7(3) . . . . ?
C22 C23 C24 C25 -1.1(4) . . . . ?
C22 C27 C28 C29 -28.8(4) . . . . ?
C23 C22 C27 C26 0.6(4) . . . . ?
C23 C22 C27 C28 -176.7(2) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C22 -0.4(4) . . . . ?
C25 C26 C27 C28 177.0(2) . . . . ?
C26 C27 C28 C29 154.0(3) . . . . ?
C27 C22 C23 C24 0.1(4) . . . . ?
C27 C28 C29 C30 -3.7(5) . . . . ?
C28 C29 C30 C31 -151.3(3) . . . . ?
C28 C29 C30 C35 26.1(4) . . . . ?
C29 C30 C31 C32 175.4(3) . . . . ?
C29 C30 C35 N2 13.6(4) . . . . ?
C29 C30 C35 C34 -170.5(3) . . . . ?
C30 C31 C32 C33 -3.2(5) . . . . ?
C31 C30 C35 N2 -169.0(3) . . . . ?
C31 C30 C35 C34 6.9(4) . . . . ?
C31 C32 C33 C34 3.7(5) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C33 C34 C35 N2 169.4(3) . . . . ?
C33 C34 C35 C30 -6.5(4) . . . . ?
C35 N2 C22 C23 -124.1(3) . . . . ?
C35 N2 C22 C27 58.5(3) . . . . ?
C35 C30 C31 C32 -2.1(4) . . . . ?
C36 P2 N2 C22 130.7(2) . . . . ?
C36 P2 N2 C35 -50.5(2) . . . . ?
C36 P2 C39 C40 -63.4(2) . . . . ?
C36 P2 C39 C41 175.1(2) . . . . ?
C39 P2 N2 C22 -120.6(2) . . . . ?
C39 P2 N2 C35 58.3(2) . . . . ?
C39 P2 C36 C37 -175.2(2) . . . . ?
C39 P2 C36 C38 -47.0(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 0.9992 -1.9989 -0.0673 -0.1431 -0.0418
1.9996 -0.0019 -0.9990 0.0132 0.0245 -0.3049
-1.9996 0.0019 0.9990 -0.0132 -0.0245 0.3049
6.4114 0.5931 -4.2595 -0.0003 0.0013 -1.0000
-0.2328 -7.7512 -9.7378 0.8987 -0.4279 -0.0962
0.1419 7.7316 9.7839 -0.8974 0.4272 0.1102
-0.0917 -9.6086 4.3569 0.8689 0.4723 0.1479
-5.9463 -3.1475 5.1146 0.2353 0.1267 0.9636
6.2862 -2.9486 -2.5985 0.3193 0.1749 -0.9314
0.0255 -6.1523 12.1702 0.4164 0.8738 0.2513
-5.9144 -1.8867 6.5723 0.0910 0.1884 0.9779
-0.0741 0.4422 15.3974 -0.2725 0.9190 0.2849
5.0152 0.2741 -10.1839 0.1204 -0.4095 -0.9043
5.1981 2.5230 8.8683 -0.3824 0.7017 -0.6012
5.2649 -0.8993 -9.3957 0.2224 -0.3252 -0.9191
-0.1116 3.4147 14.4841 -0.5477 0.7964 0.2565
2.5640 -2.5975 -13.6604 0.4537 -0.6605 -0.5983
5.0113 -2.6204 9.3627 0.1103 0.8374 -0.5353
-1.5933 -0.6198 -14.9366 0.2845 -0.9580 -0.0364
6.1438 -0.4554 6.0180 -0.0514 0.6352 -0.7706
