#------------------------------------------------------------------------------
#$Date: 2022-10-26 01:44:52 +0300 (Wed, 26 Oct 2022) $
#$Revision: 278783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/57/7245716.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_7245716
loop_
_publ_author_name
'Li, Zi-Xi'
'Sun, Zhen-Zhou'
'Wang, Guo'
'Yang, Wei'
'Han, Hong-Liang'
'Yang, Yu-Ping'
'Li, Zhong-Feng'
'Dai, Lixiong'
'Yao, Yi-Shan'
'Jin, Qiong-Hua'
_publ_section_title
;
 Study on the luminescence properties of ionic [Cu(NN)(PP)]+ complexes:
 influence of ligands, counteranions and weak interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01177H
_journal_year                    2022
_chemical_formula_moiety         'Br, C45 H36 Cu N6 P2, 3(C H4 O)'
_chemical_formula_sum            'C48 H48 Br Cu N6 O3 P2'
_chemical_formula_weight         962.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-05-25 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.3040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.94130(10)
_cell_length_b                   16.47510(10)
_cell_length_c                   21.8307(2)
_cell_measurement_reflns_used    15381
_cell_measurement_temperature    286(6)
_cell_measurement_theta_max      74.0760
_cell_measurement_theta_min      4.3250
_cell_volume                     4579.44(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      286(6)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  12.00   0.50    0.50    --    0.00  77.00-150.00   54
  2  ω     55.00  89.00   0.50    0.50    --    0.00  82.00 -60.00   68
  3  ω    -29.00  41.00   0.50    0.50    --    0.00  82.00 -60.00  140
  4  ω     41.00  68.00   0.50    0.50    --    0.00  77.00-150.00   54
  5  ω    -89.00 -16.00   0.50    0.50    --    0.00 -77.00 120.00  146
  6  ω     12.00 105.00   0.50    1.00    --   94.00 -30.00   0.00  186
  7  ω      8.00 102.00   0.50    1.00    --   94.00 -15.00 -90.00  188
  8  ω     60.00  87.00   0.50    1.00    --   94.00 -15.00   0.00   54
  9  ω      7.00 102.00   0.50    1.00    --   94.00 -61.00-120.00  190
 10  ω     48.00 113.00   0.50    1.00    --   94.00 -61.00 -30.00  130
 11  ω     66.00 108.00   0.50    1.00    --   94.00 -77.00-180.00   84
 12  ω      6.00 105.00   0.50    1.00    --   94.00 -30.00 -90.00  198
 13  ω     68.00 122.00   0.50    1.00    --   94.00 -82.00-127.33  108
 14  ω     78.00 104.00   0.50    1.00    --   94.00 -82.00-180.00   52
 15  ω     12.00  38.00   0.50    1.00    --   94.00 -82.00-127.33   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0896676000
_diffrn_orient_matrix_UB_12      -0.0056452000
_diffrn_orient_matrix_UB_13      -0.0376988000
_diffrn_orient_matrix_UB_21      0.0808955000
_diffrn_orient_matrix_UB_22      0.0140610000
_diffrn_orient_matrix_UB_23      0.0599185000
_diffrn_orient_matrix_UB_31      0.0068967000
_diffrn_orient_matrix_UB_32      -0.0923018000
_diffrn_orient_matrix_UB_33      0.0114607000
_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  0.0433
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29879
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.464
_diffrn_reflns_theta_min         4.117
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.107
_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     556
_refine_ls_number_reflns         9111
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0554
_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)+(0.0980P)²+1.5087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7885
_reflns_number_total             9111
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01177h2.cif
_cod_data_source_block           zn-769
_cod_database_code               7245716
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu1 Br1 C1 H1 N1 P1'
_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   0.684
_shelx_estimated_absorpt_t_min   0.515
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1-O47 = C2-O46 = O3-C48
 1.43 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
3.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O46(H46A), O47(H47)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.175
_oxdiff_exptl_absorpt_empirical_full_min 0.528
loop_
_space_group_symop_operation_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_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
Br1 Br 0.58373(4) 0.54842(3) 0.16718(3) 0.10794(19) Uani 1 1 d . . . . .
Cu1 Cu 0.23547(3) 0.30936(2) 0.33665(2) 0.04686(12) Uani 1 1 d . . . . .
P1 P 0.11913(5) 0.29503(4) 0.24803(3) 0.04613(15) Uani 1 1 d . . . . .
P2 P 0.28176(5) 0.18206(4) 0.36780(3) 0.04780(16) Uani 1 1 d . . . . .
N1 N 0.34482(15) 0.40179(12) 0.35345(9) 0.0462(4) Uani 1 1 d . . . . .
N2 N 0.18251(16) 0.36859(13) 0.40966(10) 0.0523(5) Uani 1 1 d . . . . .
N3 N 0.4442(2) 0.62792(15) 0.49169(12) 0.0691(6) Uani 1 1 d . . . . .
N4 N 0.2714(3) 0.59416(18) 0.54963(13) 0.0832(8) Uani 1 1 d . . . . .
N5 N 0.18469(17) 0.13093(12) 0.25123(9) 0.0511(5) Uani 1 1 d . . . . .
N6 N 0.2469(2) 0.16465(15) 0.16272(11) 0.0646(6) Uani 1 1 d . . . . .
C3 C 0.2616(3) 0.3950(2) 0.11450(16) 0.0754(8) Uani 1 1 d . . . . .
H3 H 0.327034 0.417197 0.112659 0.091 Uiso 1 1 calc R U . . .
C4 C 0.1886(3) 0.3863(2) 0.06104(15) 0.0814(9) Uani 1 1 d . . . . .
H4 H 0.204503 0.402551 0.023010 0.098 Uiso 1 1 calc R U . . .
C5 C 0.0924(3) 0.3537(2) 0.06369(14) 0.0833(10) Uani 1 1 d . . . . .
H5 H 0.042668 0.348946 0.027432 0.100 Uiso 1 1 calc R U . . .
C6 C 0.0683(3) 0.3278(2) 0.11959(13) 0.0682(7) Uani 1 1 d . . . . .
H6 H 0.003026 0.304799 0.120740 0.082 Uiso 1 1 calc R U . . .
C7 C -0.0121(2) 0.32882(16) 0.25554(12) 0.0540(6) Uani 1 1 d . . . . .
C8 C -0.0605(2) 0.39638(19) 0.22511(14) 0.0651(7) Uani 1 1 d . . . . .
H8 H -0.028850 0.423560 0.196002 0.078 Uiso 1 1 calc R U . . .
C9 C -0.1562(3) 0.4237(3) 0.23792(18) 0.0855(10) Uani 1 1 d . . . . .
H9 H -0.187790 0.469252 0.217426 0.103 Uiso 1 1 calc R U . . .
C10 C -0.2039(3) 0.3846(3) 0.2800(2) 0.1041(14) Uani 1 1 d . . . . .
H10 H -0.267834 0.403144 0.288365 0.125 Uiso 1 1 calc R U . . .
C11 C -0.1568(3) 0.3171(3) 0.3103(2) 0.1043(14) Uani 1 1 d . . . . .
H11 H -0.189391 0.290161 0.339116 0.125 Uiso 1 1 calc R U . . .
C12 C -0.0623(3) 0.2893(2) 0.29849(17) 0.0776(9) Uani 1 1 d . . . . .
H12 H -0.031512 0.243746 0.319318 0.093 Uiso 1 1 calc R U . . .
C13 C 0.0955(2) 0.18424(15) 0.23081(13) 0.0547(6) Uani 1 1 d . . . . .
H13A H 0.037728 0.166532 0.250388 0.066 Uiso 1 1 calc R U . . .
H13B H 0.073580 0.177814 0.186205 0.066 Uiso 1 1 calc R U . . .
C14 C 0.2594(2) 0.11902(14) 0.21369(11) 0.0497(5) Uani 1 1 d . . . . .
C15 C 0.3384(2) 0.06146(17) 0.22742(13) 0.0611(6) Uani 1 1 d . . . . .
H15 H 0.344305 0.029296 0.262885 0.073 Uiso 1 1 calc R U . . .
C16 C 0.4076(3) 0.0536(2) 0.18686(16) 0.0754(8) Uani 1 1 d . . . . .
H16 H 0.461218 0.015315 0.194675 0.090 Uiso 1 1 calc R U . . .
C17 C 0.3984(3) 0.1013(2) 0.13539(17) 0.0835(10) Uani 1 1 d . . . . .
H17 H 0.446397 0.097472 0.108523 0.100 Uiso 1 1 calc R U . . .
C18 C 0.3170(3) 0.1549(2) 0.12411(15) 0.0779(9) Uani 1 1 d . . . . .
H18 H 0.309299 0.186231 0.088159 0.094 Uiso 1 1 calc R U . . .
C19 C 0.2025(2) 0.10616(15) 0.31607(12) 0.0525(5) Uani 1 1 d . . . . .
H19A H 0.238724 0.054368 0.320244 0.063 Uiso 1 1 calc R U . . .
H19B H 0.135339 0.098887 0.329207 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4165(2) 0.14821(16) 0.36860(11) 0.0541(6) Uani 1 1 d . . . . .
C21 C 0.4780(3) 0.1916(2) 0.33342(17) 0.0738(9) Uani 1 1 d . . . . .
H21 H 0.451038 0.237372 0.311181 0.089 Uiso 1 1 calc R U . . .
C22 C 0.5796(3) 0.1659(3) 0.3320(2) 0.1012(15) Uani 1 1 d . . . . .
H22 H 0.620557 0.194093 0.308167 0.121 Uiso 1 1 calc R U . . .
C23 C 0.6201(3) 0.0987(3) 0.3656(2) 0.1058(16) Uani 1 1 d . . . . .
H23 H 0.688942 0.082685 0.365487 0.127 Uiso 1 1 calc R U . . .
C24 C 0.5590(3) 0.0556(3) 0.39927(19) 0.0949(13) Uani 1 1 d . . . . .
H24 H 0.585791 0.009213 0.420701 0.114 Uiso 1 1 calc R U . . .
C25 C 0.4588(3) 0.0802(2) 0.40155(14) 0.0703(8) Uani 1 1 d . . . . .
H25 H 0.418680 0.051202 0.425353 0.084 Uiso 1 1 calc R U . . .
C26 C 0.2599(2) 0.15678(19) 0.44596(12) 0.0632(7) Uani 1 1 d . . . . .
C27 C 0.1998(4) 0.0916(2) 0.45912(18) 0.0908(11) Uani 1 1 d . . . . .
H27 H 0.167908 0.057429 0.427406 0.109 Uiso 1 1 calc R U . . .
C28 C 0.1875(5) 0.0779(4) 0.5208(2) 0.125(2) Uani 1 1 d . . . . .
H28 H 0.148454 0.033344 0.529544 0.150 Uiso 1 1 calc R U . . .
C29 C 0.2296(5) 0.1261(5) 0.5672(2) 0.133(3) Uani 1 1 d . . . . .
H29 H 0.219911 0.115443 0.607567 0.160 Uiso 1 1 calc R U . . .
C30 C 0.2887(4) 0.1930(4) 0.55486(18) 0.123(2) Uani 1 1 d . . . . .
H30 H 0.318225 0.227222 0.587168 0.148 Uiso 1 1 calc R U . . .
C31 C 0.3036(3) 0.2089(3) 0.49394(14) 0.0871(11) Uani 1 1 d . . . . .
H31 H 0.342344 0.253847 0.485623 0.104 Uiso 1 1 calc R U . . .
C32 C 0.1023(2) 0.3495(2) 0.43771(15) 0.0709(8) Uani 1 1 d . . . . .
H32 H 0.060067 0.305443 0.423065 0.085 Uiso 1 1 calc R U . . .
C33 C 0.0797(3) 0.3933(2) 0.48819(18) 0.0854(10) Uani 1 1 d . . . . .
H33 H 0.022784 0.378682 0.506430 0.102 Uiso 1 1 calc R U . . .
C34 C 0.1408(3) 0.4576(2) 0.51091(15) 0.0750(8) Uani 1 1 d . . . . .
H34 H 0.125752 0.487295 0.544444 0.090 Uiso 1 1 calc R U . . .
C35 C 0.2266(2) 0.47824(16) 0.48303(12) 0.0562(6) Uani 1 1 d . . . . .
C36 C 0.24448(19) 0.43147(14) 0.43256(10) 0.0456(5) Uani 1 1 d . . . . .
C37 C 0.33197(18) 0.45007(13) 0.40160(10) 0.0433(5) Uani 1 1 d . . . . .
C38 C 0.3991(2) 0.51509(14) 0.42172(11) 0.0488(5) Uani 1 1 d . . . . .
C39 C 0.3792(2) 0.56459(15) 0.47364(12) 0.0553(6) Uani 1 1 d . . . . .
C40 C 0.2946(2) 0.54683(16) 0.50293(12) 0.0597(6) Uani 1 1 d . . . . .
C41 C 0.4818(2) 0.53098(16) 0.39008(13) 0.0569(6) Uani 1 1 d . . . . .
H41 H 0.527626 0.573866 0.402162 0.068 Uiso 1 1 calc R U . . .
C42 C 0.4941(2) 0.48283(17) 0.34146(14) 0.0612(6) Uani 1 1 d . . . . .
H42 H 0.548541 0.492557 0.319809 0.073 Uiso 1 1 calc R U . . .
C43 C 0.4247(2) 0.41871(17) 0.32410(12) 0.0552(6) Uani 1 1 d . . . . .
H43 H 0.434306 0.386293 0.290696 0.066 Uiso 1 1 calc R U . . .
C44 C 0.4210(4) 0.6723(2) 0.53745(17) 0.0856(11) Uani 1 1 d . . . . .
H44 H 0.463868 0.716246 0.551432 0.103 Uiso 1 1 calc R U . . .
C45 C 0.3358(4) 0.6563(2) 0.56564(19) 0.0991(13) Uani 1 1 d . . . . .
H45 H 0.322900 0.690602 0.597247 0.119 Uiso 1 1 calc R U . . .
C46 C 0.2382(2) 0.37098(17) 0.17106(13) 0.0585(6) Uani 1 1 d . . . . .
H46 H 0.287417 0.378079 0.207278 0.070 Uiso 1 1 calc R U . . .
C47 C 0.1414(2) 0.33622(16) 0.17412(11) 0.0522(5) Uani 1 1 d . . . . .
O3 O 0.0893(9) 0.8025(4) 0.5694(3) 0.252(4) Uani 1 1 d D . . . .
H3A H 0.128445 0.835111 0.590515 0.377 Uiso 1 1 calc R U . . .
C48 C 0.0804(7) 0.8215(5) 0.5103(3) 0.177(3) Uani 1 1 d D . . . .
H48A H 0.098350 0.877589 0.506499 0.266 Uiso 1 1 calc R U . . .
H48B H 0.009314 0.812600 0.489669 0.266 Uiso 1 1 calc R U . . .
H48C H 0.126893 0.788181 0.491445 0.266 Uiso 1 1 calc R U . . .
O46 O 0.6698(4) 0.6143(5) 0.3137(3) 0.199(3) Uani 1 1 d D . . . .
H46A H 0.647759 0.599795 0.277764 0.298 Uiso 1 1 calc R U . . .
C2 C 0.7711(5) 0.6308(6) 0.3203(4) 0.182(3) Uani 1 1 d D . . . .
H2A H 0.781617 0.674228 0.292749 0.273 Uiso 1 1 calc R U . . .
H2B H 0.808148 0.583422 0.310430 0.273 Uiso 1 1 calc R U . . .
H2C H 0.797245 0.646686 0.362536 0.273 Uiso 1 1 calc R U . . .
O47 O 0.5201(4) 0.3667(3) 0.2106(2) 0.1429(15) Uani 1 1 d D . . . .
H47 H 0.511942 0.409361 0.190950 0.214 Uiso 1 1 calc R U . . .
C1 C 0.5390(5) 0.3064(4) 0.1729(3) 0.135(2) Uani 1 1 d D . . . .
H1A H 0.518850 0.323191 0.130320 0.203 Uiso 1 1 calc R U . . .
H1B H 0.499162 0.259365 0.180239 0.203 Uiso 1 1 calc R U . . .
H1C H 0.612504 0.293475 0.181118 0.203 Uiso 1 1 calc R U . . .
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'
Br Br -0.6763 1.2805 '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_
_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 P2 105.30(3) . . ?
N1 Cu1 P1 124.31(6) . . ?
N1 Cu1 P2 119.72(6) . . ?
N1 Cu1 N2 80.09(8) . . ?
N2 Cu1 P1 116.55(6) . . ?
N2 Cu1 P2 108.11(6) . . ?
C7 P1 Cu1 112.52(9) . . ?
C7 P1 C13 101.18(12) . . ?
C13 P1 Cu1 109.60(8) . . ?
C47 P1 Cu1 122.51(9) . . ?
C47 P1 C7 105.30(12) . . ?
C47 P1 C13 103.35(12) . . ?
C19 P2 Cu1 110.72(8) . . ?
C20 P2 Cu1 119.26(10) . . ?
C20 P2 C19 102.80(12) . . ?
C26 P2 Cu1 114.65(9) . . ?
C26 P2 C19 104.62(14) . . ?
C26 P2 C20 103.19(12) . . ?
C37 N1 Cu1 113.32(15) . . ?
C43 N1 Cu1 129.14(17) . . ?
C43 N1 C37 117.5(2) . . ?
C32 N2 Cu1 129.0(2) . . ?
C32 N2 C36 118.1(2) . . ?
C36 N2 Cu1 112.78(15) . . ?
C44 N3 C39 115.8(3) . . ?
C45 N4 C40 115.3(3) . . ?
C14 N5 C13 120.2(2) . . ?
C14 N5 C19 122.0(2) . . ?
C19 N5 C13 116.6(2) . . ?
C14 N6 C18 117.3(3) . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C46 120.2(3) . . ?
C46 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C47 120.0(3) . . ?
C47 C6 H6 120.0 . . ?
C8 C7 P1 123.4(2) . . ?
C8 C7 C12 118.2(3) . . ?
C12 C7 P1 118.2(2) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
P1 C13 H13A 108.4 . . ?
P1 C13 H13B 108.4 . . ?
N5 C13 P1 115.68(17) . . ?
N5 C13 H13A 108.4 . . ?
N5 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
N6 C14 N5 114.9(2) . . ?
N6 C14 C15 122.8(3) . . ?
C15 C14 N5 122.2(2) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.8(3) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(3) . . ?
C18 C17 H17 120.8 . . ?
N6 C18 C17 123.2(3) . . ?
N6 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
P2 C19 H19A 109.2 . . ?
P2 C19 H19B 109.2 . . ?
N5 C19 P2 112.10(17) . . ?
N5 C19 H19A 109.2 . . ?
N5 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 P2 118.3(2) . . ?
C25 C20 P2 122.5(2) . . ?
C25 C20 C21 119.1(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C27 C26 P2 123.8(3) . . ?
C27 C26 C31 119.3(3) . . ?
C31 C26 P2 116.9(3) . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(5) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.3(5) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.5(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.4(5) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
N2 C32 H32 118.9 . . ?
N2 C32 C33 122.1(3) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C40 123.0(3) . . ?
C36 C35 C34 117.7(3) . . ?
C36 C35 C40 119.3(2) . . ?
N2 C36 C35 123.0(2) . . ?
N2 C36 C37 116.8(2) . . ?
C35 C36 C37 120.2(2) . . ?
N1 C37 C36 116.9(2) . . ?
N1 C37 C38 122.6(2) . . ?
C38 C37 C36 120.5(2) . . ?
C37 C38 C39 119.1(2) . . ?
C41 C38 C37 118.4(2) . . ?
C41 C38 C39 122.5(2) . . ?
N3 C39 C38 118.1(3) . . ?
N3 C39 C40 121.7(3) . . ?
C40 C39 C38 120.1(2) . . ?
N4 C40 C35 117.9(3) . . ?
N4 C40 C39 121.4(3) . . ?
C39 C40 C35 120.7(2) . . ?
C38 C41 H41 120.5 . . ?
C42 C41 C38 119.0(2) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
N1 C43 C42 122.8(2) . . ?
N1 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
N3 C44 H44 118.6 . . ?
N3 C44 C45 122.8(3) . . ?
C45 C44 H44 118.6 . . ?
N4 C45 C44 122.9(3) . . ?
N4 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
C3 C46 H46 119.8 . . ?
C3 C46 C47 120.3(3) . . ?
C47 C46 H46 119.8 . . ?
C6 C47 P1 122.1(2) . . ?
C6 C47 C46 118.8(3) . . ?
C46 C47 P1 118.90(19) . . ?
C48 O3 H3A 109.5 . . ?
O3 C48 H48A 109.5 . . ?
O3 C48 H48B 109.5 . . ?
O3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C2 O46 H46A 109.5 . . ?
O46 C2 H2A 109.5 . . ?
O46 C2 H2B 109.5 . . ?
O46 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 O47 H47 109.5 . . ?
O47 C1 H1A 109.5 . . ?
O47 C1 H1B 109.5 . . ?
O47 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
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 2.2414(7) . ?
Cu1 P2 2.2525(7) . ?
Cu1 N1 2.066(2) . ?
Cu1 N2 2.086(2) . ?
P1 C7 1.822(3) . ?
P1 C13 1.878(3) . ?
P1 C47 1.820(3) . ?
P2 C19 1.865(3) . ?
P2 C20 1.828(3) . ?
P2 C26 1.827(3) . ?
N1 C37 1.352(3) . ?
N1 C43 1.339(3) . ?
N2 C32 1.334(3) . ?
N2 C36 1.350(3) . ?
N3 C39 1.354(4) . ?
N3 C44 1.315(4) . ?
N4 C40 1.359(4) . ?
N4 C45 1.326(5) . ?
N5 C13 1.455(3) . ?
N5 C14 1.388(3) . ?
N5 C19 1.452(3) . ?
N6 C14 1.329(3) . ?
N6 C18 1.354(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(5) . ?
C3 C46 1.381(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(5) . ?
C6 H6 0.9300 . ?
C6 C47 1.389(4) . ?
C7 C8 1.387(4) . ?
C7 C12 1.394(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.359(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(5) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.359(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(5) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.398(4) . ?
C20 C25 1.390(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(5) . ?
C26 C31 1.394(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.403(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.324(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.394(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.402(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.391(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.360(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.401(4) . ?
C35 C36 1.397(3) . ?
C35 C40 1.450(4) . ?
C36 C37 1.451(3) . ?
C37 C38 1.400(3) . ?
C38 C39 1.456(4) . ?
C38 C41 1.398(4) . ?
C39 C40 1.394(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.357(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.394(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.382(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.389(4) . ?
O3 H3A 0.8200 . ?
O3 C48 1.313(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O46 H46A 0.8200 . ?
O46 C2 1.322(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
O47 H47 0.8200 . ?
O47 C1 1.341(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
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 C7 C8 112.4(2) . . . . ?
Cu1 P1 C7 C12 -61.4(3) . . . . ?
Cu1 P1 C13 N5 -32.0(2) . . . . ?
Cu1 P1 C47 C6 -179.2(2) . . . . ?
Cu1 P1 C47 C46 6.4(3) . . . . ?
Cu1 P2 C19 N5 38.7(2) . . . . ?
Cu1 P2 C20 C21 -18.7(2) . . . . ?
Cu1 P2 C20 C25 162.85(19) . . . . ?
Cu1 P2 C26 C27 124.0(3) . . . . ?
Cu1 P2 C26 C31 -53.3(3) . . . . ?
Cu1 N1 C37 C36 -1.3(2) . . . . ?
Cu1 N1 C37 C38 178.43(17) . . . . ?
Cu1 N1 C43 C42 -178.7(2) . . . . ?
Cu1 N2 C32 C33 176.9(3) . . . . ?
Cu1 N2 C36 C35 -177.65(19) . . . . ?
Cu1 N2 C36 C37 3.2(3) . . . . ?
P1 C7 C8 C9 -173.3(3) . . . . ?
P1 C7 C12 C11 173.8(3) . . . . ?
P2 C20 C21 C22 -178.3(2) . . . . ?
P2 C20 C25 C24 177.9(2) . . . . ?
P2 C26 C27 C28 -179.6(3) . . . . ?
P2 C26 C31 C30 179.4(3) . . . . ?
N1 C37 C38 C39 179.5(2) . . . . ?
N1 C37 C38 C41 0.8(3) . . . . ?
N2 C32 C33 C34 -0.6(6) . . . . ?
N2 C36 C37 N1 -1.3(3) . . . . ?
N2 C36 C37 C38 179.0(2) . . . . ?
N3 C39 C40 N4 2.3(4) . . . . ?
N3 C39 C40 C35 -179.5(2) . . . . ?
N3 C44 C45 N4 1.2(7) . . . . ?
N5 C14 C15 C16 179.1(3) . . . . ?
N6 C14 C15 C16 1.7(4) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C3 C46 C47 P1 173.2(2) . . . . ?
C3 C46 C47 C6 -1.4(4) . . . . ?
C4 C3 C46 C47 1.4(5) . . . . ?
C4 C5 C6 C47 1.2(5) . . . . ?
C5 C6 C47 P1 -174.3(3) . . . . ?
C5 C6 C47 C46 0.1(5) . . . . ?
C7 P1 C13 N5 -151.0(2) . . . . ?
C7 P1 C47 C6 -49.0(3) . . . . ?
C7 P1 C47 C46 136.6(2) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
C8 C7 C12 C11 -0.3(6) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C10 C11 C12 C7 0.0(7) . . . . ?
C12 C7 C8 C9 0.5(5) . . . . ?
C13 P1 C7 C8 -130.7(2) . . . . ?
C13 P1 C7 C12 55.5(3) . . . . ?
C13 P1 C47 C6 56.7(3) . . . . ?
C13 P1 C47 C46 -117.7(2) . . . . ?
C13 N5 C14 N6 5.7(3) . . . . ?
C13 N5 C14 C15 -171.9(2) . . . . ?
C13 N5 C19 P2 -85.4(2) . . . . ?
C14 N5 C13 P1 -85.0(3) . . . . ?
C14 N5 C19 P2 81.7(2) . . . . ?
C14 N6 C18 C17 -0.2(5) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C18 -2.2(5) . . . . ?
C16 C17 C18 N6 2.1(5) . . . . ?
C18 N6 C14 N5 -179.4(2) . . . . ?
C18 N6 C14 C15 -1.8(4) . . . . ?
C19 P2 C20 C21 104.2(2) . . . . ?
C19 P2 C20 C25 -74.2(2) . . . . ?
C19 P2 C26 C27 2.6(3) . . . . ?
C19 P2 C26 C31 -174.7(2) . . . . ?
C19 N5 C13 P1 82.3(3) . . . . ?
C19 N5 C14 N6 -161.0(2) . . . . ?
C19 N5 C14 C15 21.4(3) . . . . ?
C20 P2 C19 N5 -89.8(2) . . . . ?
C20 P2 C26 C27 -104.7(3) . . . . ?
C20 P2 C26 C31 78.0(2) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C21 C20 C25 C24 -0.5(4) . . . . ?
C21 C22 C23 C24 1.9(6) . . . . ?
C22 C23 C24 C25 -2.3(6) . . . . ?
C23 C24 C25 C20 1.6(5) . . . . ?
C25 C20 C21 C22 0.2(4) . . . . ?
C26 P2 C19 N5 162.69(18) . . . . ?
C26 P2 C20 C21 -147.2(2) . . . . ?
C26 P2 C20 C25 34.4(3) . . . . ?
C26 C27 C28 C29 1.5(7) . . . . ?
C27 C26 C31 C30 2.0(5) . . . . ?
C27 C28 C29 C30 -0.2(8) . . . . ?
C28 C29 C30 C31 -0.2(7) . . . . ?
C29 C30 C31 C26 -0.7(6) . . . . ?
C31 C26 C27 C28 -2.4(5) . . . . ?
C32 N2 C36 C35 -1.7(4) . . . . ?
C32 N2 C36 C37 179.2(2) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C33 C34 C35 C36 0.4(5) . . . . ?
C33 C34 C35 C40 178.4(3) . . . . ?
C34 C35 C36 N2 0.6(4) . . . . ?
C34 C35 C36 C37 179.8(3) . . . . ?
C34 C35 C40 N4 -1.9(4) . . . . ?
C34 C35 C40 C39 179.8(3) . . . . ?
C35 C36 C37 N1 179.5(2) . . . . ?
C35 C36 C37 C38 -0.2(3) . . . . ?
C36 N2 C32 C33 1.6(5) . . . . ?
C36 C35 C40 N4 176.0(3) . . . . ?
C36 C35 C40 C39 -2.2(4) . . . . ?
C36 C37 C38 C39 -0.8(3) . . . . ?
C36 C37 C38 C41 -179.5(2) . . . . ?
C37 N1 C43 C42 0.4(4) . . . . ?
C37 C38 C39 N3 -179.0(2) . . . . ?
C37 C38 C39 C40 0.3(3) . . . . ?
C37 C38 C41 C42 -0.3(4) . . . . ?
C38 C39 C40 N4 -177.0(3) . . . . ?
C38 C39 C40 C35 1.2(4) . . . . ?
C38 C41 C42 C43 -0.1(4) . . . . ?
C39 N3 C44 C45 -0.3(5) . . . . ?
C39 C38 C41 C42 -178.9(2) . . . . ?
C40 N4 C45 C44 -0.3(6) . . . . ?
C40 C35 C36 N2 -177.4(2) . . . . ?
C40 C35 C36 C37 1.7(4) . . . . ?
C41 C38 C39 N3 -0.4(4) . . . . ?
C41 C38 C39 C40 179.0(2) . . . . ?
C41 C42 C43 N1 0.1(4) . . . . ?
C43 N1 C37 C36 179.4(2) . . . . ?
C43 N1 C37 C38 -0.9(3) . . . . ?
C44 N3 C39 C38 177.9(3) . . . . ?
C44 N3 C39 C40 -1.4(4) . . . . ?
C45 N4 C40 C35 -179.6(3) . . . . ?
C45 N4 C40 C39 -1.4(5) . . . . ?
C46 C3 C4 C5 0.0(6) . . . . ?
C47 P1 C7 C8 -23.3(3) . . . . ?
C47 P1 C7 C12 162.9(3) . . . . ?
C47 P1 C13 N5 100.1(2) . . . . ?
