#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:41:58 +0300 (Wed, 05 May 2021) $
#$Revision: 264904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706797.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_7706797
loop_
_publ_author_name
'Huang, Chun-Hua'
'Yang, Mingxue'
'Chen, Xu-Lin'
'Lu, Can-Zhong'
_publ_section_title
;
 Bright bluish-green emitting Cu(I) complexes exhibiting efficient
 thermally activated delayed fluorescence.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5171
_journal_page_last               5176
_journal_paper_doi               10.1039/d0dt04424e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C51 H41 Cu N3 O P2, B F4'
_chemical_formula_sum            'C51 H41 B Cu F4 N3 O P2'
_chemical_formula_weight         924.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-28 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.6950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6727(4)
_cell_length_b                   16.6030(5)
_cell_length_c                   14.0070(6)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.067
_cell_measurement_theta_min      2.415
_cell_volume                     2229.21(15)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.02
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65560
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.453
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0761 before and 0.0653 after correction. The Ratio of minimum to maximum transmission is 0.9214. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 4057 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10115
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0393
_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)+(0.0365P)²+1.5421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                9334
_reflns_number_total             10115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04424e2.cif
_cod_data_source_block           mepyphcupop_0m_a
_cod_depositor_comments
'Adding full bibliography for 7706795--7706797.cif.'
_cod_database_code               7706797
_shelx_shelxl_version_number     2018/1
_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   0.955
_shelx_estimated_absorpt_t_min   0.911
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
  C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41),
  C44(H44), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.47996(4) 0.49317(3) 0.74752(3) 0.02616(11) Uani 1 1 d . . . . .
P1 P 0.51485(11) 0.62476(6) 0.78298(7) 0.0282(2) Uani 1 1 d . . . . .
P2 P 0.25768(9) 0.45279(5) 0.76092(6) 0.02385(19) Uani 1 1 d . . . . .
O1 O 0.3413(3) 0.57081(16) 0.9235(2) 0.0304(6) Uani 1 1 d . . . . .
N1 N 0.6228(3) 0.40318(19) 0.8128(2) 0.0271(7) Uani 1 1 d . . . . .
N2 N 0.5596(3) 0.4494(2) 0.6268(2) 0.0297(7) Uani 1 1 d . . . . .
N3 N 0.5679(3) 0.47074(19) 0.5347(2) 0.0325(8) Uani 1 1 d . . . . .
H3 H 0.514109 0.507244 0.502885 0.039 Uiso 1 1 calc R . . . .
C1 C 0.6351(4) 0.6426(3) 0.8930(3) 0.0342(9) Uani 1 1 d . . . . .
C2 C 0.7501(5) 0.5929(3) 0.9121(3) 0.0418(10) Uani 1 1 d . . . . .
H2 H 0.766982 0.552525 0.867013 0.050 Uiso 1 1 calc R . . . .
C3 C 0.8420(5) 0.6020(4) 0.9976(4) 0.0568(15) Uani 1 1 d . . . . .
H3A H 0.921478 0.568153 1.010836 0.068 Uiso 1 1 calc R . . . .
C4 C 0.8153(7) 0.6606(4) 1.0624(4) 0.071(2) Uani 1 1 d . . . . .
H4 H 0.876146 0.666658 1.121030 0.086 Uiso 1 1 calc R . . . .
C5 C 0.7022(8) 0.7103(5) 1.0431(5) 0.0747(19) Uani 1 1 d . . . . .
H5 H 0.685924 0.750948 1.088036 0.090 Uiso 1 1 calc R . . . .
C6 C 0.6114(6) 0.7017(3) 0.9589(4) 0.0567(14) Uani 1 1 d . . . . .
H6 H 0.532721 0.736164 0.946064 0.068 Uiso 1 1 calc R . . . .
C7 C 0.5738(4) 0.6926(2) 0.6946(3) 0.0351(9) Uani 1 1 d . . . . .
C8 C 0.6659(5) 0.7563(3) 0.7190(4) 0.0470(11) Uani 1 1 d . . . . .
H8 H 0.703937 0.765195 0.784250 0.056 Uiso 1 1 calc R . . . .
C9 C 0.7020(6) 0.8071(3) 0.6457(5) 0.0618(15) Uani 1 1 d . . . . .
H9 H 0.764298 0.850708 0.661967 0.074 Uiso 1 1 calc R . . . .
C10 C 0.6485(7) 0.7946(4) 0.5515(5) 0.0631(16) Uani 1 1 d . . . . .
H10 H 0.674674 0.828947 0.502779 0.076 Uiso 1 1 calc R . . . .
C11 C 0.5568(6) 0.7323(3) 0.5272(4) 0.0565(14) Uani 1 1 d . . . . .
H11 H 0.518229 0.724277 0.461873 0.068 Uiso 1 1 calc R . . . .
C12 C 0.5210(5) 0.6813(3) 0.5982(3) 0.0431(10) Uani 1 1 d . . . . .
H12 H 0.459146 0.637709 0.580719 0.052 Uiso 1 1 calc R . . . .
C13 C 0.3519(4) 0.6718(2) 0.8056(3) 0.0327(8) Uani 1 1 d . . . . .
C14 C 0.2909(5) 0.7376(3) 0.7541(4) 0.0446(11) Uani 1 1 d . . . . .
H14 H 0.342195 0.766154 0.711745 0.054 Uiso 1 1 calc R . . . .
C15 C 0.1562(6) 0.7619(3) 0.7641(4) 0.0526(13) Uani 1 1 d . . . . .
H15 H 0.114628 0.805602 0.726968 0.063 Uiso 1 1 calc R . . . .
C16 C 0.0825(5) 0.7223(3) 0.8281(4) 0.0468(11) Uani 1 1 d . . . . .
H16 H -0.009685 0.738949 0.834636 0.056 Uiso 1 1 calc R . . . .
C17 C 0.1418(4) 0.6590(3) 0.8823(3) 0.0375(9) Uani 1 1 d . . . . .
H17 H 0.092043 0.632696 0.927346 0.045 Uiso 1 1 calc R . . . .
C18 C 0.2745(4) 0.6342(2) 0.8703(3) 0.0299(8) Uani 1 1 d . . . . .
C19 C 0.2566(4) 0.5092(2) 0.9507(3) 0.0289(8) Uani 1 1 d . . . . .
C20 C 0.2330(4) 0.5061(3) 1.0451(3) 0.0390(10) Uani 1 1 d . . . . .
H20 H 0.270441 0.546176 1.089675 0.047 Uiso 1 1 calc R . . . .
C21 C 0.1528(5) 0.4430(3) 1.0746(3) 0.0488(11) Uani 1 1 d . . . . .
H21 H 0.136628 0.439441 1.139926 0.059 Uiso 1 1 calc R . . . .
C22 C 0.0978(6) 0.3863(3) 1.0096(4) 0.0493(12) Uani 1 1 d . . . . .
H22 H 0.040156 0.344786 1.029333 0.059 Uiso 1 1 calc R . . . .
C23 C 0.1255(5) 0.3888(3) 0.9145(3) 0.0382(10) Uani 1 1 d . . . . .
H23 H 0.088200 0.348264 0.870493 0.046 Uiso 1 1 calc R . . . .
C24 C 0.2072(4) 0.4501(2) 0.8829(3) 0.0279(7) Uani 1 1 d . . . . .
C25 C 0.2221(4) 0.3505(2) 0.7169(3) 0.0283(8) Uani 1 1 d . . . . .
C26 C 0.0939(5) 0.3262(3) 0.6689(4) 0.0437(11) Uani 1 1 d . . . . .
H26 H 0.019976 0.363999 0.656495 0.052 Uiso 1 1 calc R . . . .
C27 C 0.0731(5) 0.2467(3) 0.6387(4) 0.0506(12) Uani 1 1 d . . . . .
H27 H -0.015100 0.230385 0.606426 0.061 Uiso 1 1 calc R . . . .
C28 C 0.1802(5) 0.1916(3) 0.6556(3) 0.0414(10) Uani 1 1 d . . . . .
H28 H 0.165108 0.137262 0.635521 0.050 Uiso 1 1 calc R . . . .
C29 C 0.3082(5) 0.2148(3) 0.7011(3) 0.0417(10) Uani 1 1 d . . . . .
H29 H 0.382193 0.176860 0.712066 0.050 Uiso 1 1 calc R . . . .
C30 C 0.3292(5) 0.2941(2) 0.7310(3) 0.0346(9) Uani 1 1 d . . . . .
H30 H 0.418468 0.310177 0.761702 0.041 Uiso 1 1 calc R . . . .
C31 C 0.1176(4) 0.5116(2) 0.6942(3) 0.0270(8) Uani 1 1 d . . . . .
C32 C -0.0143(4) 0.5191(2) 0.7217(3) 0.0347(9) Uani 1 1 d . . . . .
H32 H -0.034382 0.492935 0.778600 0.042 Uiso 1 1 calc R . . . .
C33 C -0.1168(5) 0.5640(3) 0.6680(3) 0.0388(10) Uani 1 1 d . . . . .
H33 H -0.206540 0.568411 0.688046 0.047 Uiso 1 1 calc R . . . .
C34 C -0.0895(5) 0.6022(3) 0.5855(4) 0.0482(12) Uani 1 1 d . . . . .
H34 H -0.159325 0.633986 0.549209 0.058 Uiso 1 1 calc R . . . .
C35 C 0.0405(5) 0.5940(3) 0.5558(4) 0.0547(13) Uani 1 1 d . . . . .
H35 H 0.058778 0.618929 0.497742 0.066 Uiso 1 1 calc R . . . .
C36 C 0.1445(5) 0.5496(3) 0.6100(3) 0.0414(10) Uani 1 1 d . . . . .
H36 H 0.234070 0.545106 0.589706 0.050 Uiso 1 1 calc R . . . .
C37 C 0.5720(5) 0.4206(3) 0.9776(3) 0.0433(10) Uani 1 1 d . . . . .
H37A H 0.560257 0.477172 0.958344 0.065 Uiso 1 1 calc GR . . . .
H37B H 0.630191 0.417174 1.040345 0.065 Uiso 1 1 calc GR . . . .
H37C H 0.480446 0.396712 0.982183 0.065 Uiso 1 1 calc GR . . . .
C38 C 0.6408(4) 0.3758(2) 0.9042(3) 0.0313(8) Uani 1 1 d . . . . .
C39 C 0.7181(5) 0.3070(3) 0.9296(4) 0.0455(11) Uani 1 1 d . . . . .
H39 H 0.731257 0.289469 0.994717 0.055 Uiso 1 1 calc R . . . .
C40 C 0.7759(6) 0.2639(3) 0.8611(4) 0.0523(13) Uani 1 1 d . . . . .
H40 H 0.827168 0.216045 0.878283 0.063 Uiso 1 1 calc R . . . .
C41 C 0.7586(5) 0.2911(3) 0.7666(4) 0.0428(10) Uani 1 1 d . . . . .
H41 H 0.797920 0.262798 0.717852 0.051 Uiso 1 1 calc R . . . .
C42 C 0.6819(4) 0.3611(2) 0.7455(3) 0.0295(8) Uani 1 1 d . . . . .
C43 C 0.6582(4) 0.3939(2) 0.6476(3) 0.0288(8) Uani 1 1 d . . . . .
C44 C 0.7279(4) 0.3783(2) 0.5683(3) 0.0331(8) Uani 1 1 d . . . . .
H44 H 0.800687 0.340509 0.564400 0.040 Uiso 1 1 calc R . . . .
C45 C 0.6682(4) 0.4295(2) 0.4971(3) 0.0321(8) Uani 1 1 d . . . . .
C46 C 0.7058(5) 0.4468(3) 0.4004(3) 0.0377(9) Uani 1 1 d . . . . .
C47 C 0.8468(5) 0.4506(3) 0.3890(4) 0.0453(11) Uani 1 1 d . . . . .
H47 H 0.916678 0.439507 0.441713 0.054 Uiso 1 1 calc R . . . .
C48 C 0.8835(7) 0.4707(3) 0.2997(4) 0.0619(16) Uani 1 1 d . . . . .
H48 H 0.979267 0.473393 0.291412 0.074 Uiso 1 1 calc R . . . .
C49 C 0.7832(8) 0.4867(4) 0.2229(4) 0.0684(17) Uani 1 1 d . . . . .
H49 H 0.809921 0.500322 0.162067 0.082 Uiso 1 1 calc R . . . .
C50 C 0.6446(8) 0.4832(4) 0.2341(4) 0.0713(18) Uani 1 1 d . . . . .
H50 H 0.575593 0.494558 0.180973 0.086 Uiso 1 1 calc R . . . .
C51 C 0.6044(6) 0.4629(3) 0.3232(3) 0.0536(13) Uani 1 1 d . . . . .
H51 H 0.508328 0.460232 0.330735 0.064 Uiso 1 1 calc R . . . .
F1 F 0.3581(5) 0.5631(4) 0.4260(3) 0.119(2) Uani 1 1 d . . . . .
F2 F 0.1777(5) 0.6276(3) 0.3503(4) 0.1150(19) Uani 1 1 d . . . . .
F3 F 0.3667(5) 0.6071(3) 0.2778(4) 0.127(2) Uani 1 1 d . . . . .
F4 F 0.2395(6) 0.5059(4) 0.3020(5) 0.156(3) Uani 1 1 d . . . . .
B1 B 0.2849(6) 0.5791(4) 0.3416(5) 0.0531(14) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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 112.39(4) . . ?
N1 Cu1 P1 120.65(9) . . ?
N1 Cu1 P2 108.60(9) . . ?
N2 Cu1 P1 117.14(10) . . ?
N2 Cu1 P2 114.81(10) . . ?
N2 Cu1 N1 79.42(12) . . ?
C1 P1 Cu1 113.74(14) . . ?
C7 P1 Cu1 120.07(14) . . ?
C7 P1 C1 104.5(2) . . ?
C7 P1 C13 102.10(19) . . ?
C13 P1 Cu1 110.20(13) . . ?
C13 P1 C1 104.6(2) . . ?
C24 P2 Cu1 116.97(13) . . ?
C25 P2 Cu1 112.50(13) . . ?
C25 P2 C24 103.27(18) . . ?
C31 P2 Cu1 116.34(12) . . ?
C31 P2 C24 102.58(17) . . ?
C31 P2 C25 103.42(17) . . ?
C19 O1 C18 116.8(3) . . ?
C38 N1 Cu1 129.1(3) . . ?
C38 N1 C42 118.2(3) . . ?
C42 N1 Cu1 111.6(2) . . ?
N3 N2 Cu1 139.5(3) . . ?
C43 N2 Cu1 113.4(3) . . ?
C43 N2 N3 105.0(3) . . ?
N2 N3 H3 123.9 . . ?
N2 N3 C45 112.1(3) . . ?
C45 N3 H3 123.9 . . ?
C2 C1 P1 118.2(3) . . ?
C2 C1 C6 119.6(4) . . ?
C6 C1 P1 122.2(4) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(6) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P1 123.4(4) . . ?
C12 C7 P1 117.9(3) . . ?
C12 C7 C8 118.6(4) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(5) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.3(5) . . ?
C11 C12 H12 119.3 . . ?
C14 C13 P1 124.1(3) . . ?
C14 C13 C18 117.3(4) . . ?
C18 C13 P1 118.2(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(4) . . ?
C18 C17 H17 120.4 . . ?
O1 C18 C13 115.6(3) . . ?
C17 C18 O1 122.1(4) . . ?
C17 C18 C13 122.3(4) . . ?
O1 C19 C24 119.1(3) . . ?
C20 C19 O1 118.0(3) . . ?
C20 C19 C24 122.7(4) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.9(4) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 P2 120.2(3) . . ?
C23 C24 P2 122.9(3) . . ?
C23 C24 C19 116.8(4) . . ?
C26 C25 P2 123.4(3) . . ?
C26 C25 C30 118.2(4) . . ?
C30 C25 P2 118.4(3) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.3(4) . . ?
C29 C30 H30 119.3 . . ?
C32 C31 P2 123.6(3) . . ?
C32 C31 C36 118.6(4) . . ?
C36 C31 P2 117.8(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(4) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(4) . . ?
C35 C36 H36 120.0 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
N1 C38 C37 118.2(4) . . ?
N1 C38 C39 121.2(4) . . ?
C39 C38 C37 120.5(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(4) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 121.0 . . ?
C40 C41 C42 118.0(4) . . ?
C42 C41 H41 121.0 . . ?
N1 C42 C41 123.0(4) . . ?
N1 C42 C43 115.5(3) . . ?
C41 C42 C43 121.5(4) . . ?
N2 C43 C42 118.7(3) . . ?
N2 C43 C44 111.3(4) . . ?
C44 C43 C42 130.0(4) . . ?
C43 C44 H44 127.5 . . ?
C45 C44 C43 105.1(4) . . ?
C45 C44 H44 127.5 . . ?
N3 C45 C44 106.5(4) . . ?
N3 C45 C46 122.5(4) . . ?
C44 C45 C46 130.7(4) . . ?
C47 C46 C45 118.6(4) . . ?
C51 C46 C45 121.2(4) . . ?
C51 C46 C47 120.1(4) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.1(5) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 120.9(6) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.4(6) . . ?
C51 C50 H50 119.8 . . ?
C46 C51 C50 119.4(5) . . ?
C46 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
F1 B1 F2 111.7(6) . . ?
F1 B1 F3 111.7(6) . . ?
F1 B1 F4 106.6(6) . . ?
F2 B1 F3 112.6(5) . . ?
F2 B1 F4 111.0(6) . . ?
F3 B1 F4 102.7(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 2.2559(10) . ?
Cu1 P2 2.2838(10) . ?
Cu1 N1 2.154(3) . ?
Cu1 N2 2.081(3) . ?
P1 C1 1.826(4) . ?
P1 C7 1.821(4) . ?
P1 C13 1.824(4) . ?
P2 C24 1.840(4) . ?
P2 C25 1.824(4) . ?
P2 C31 1.823(4) . ?
O1 C18 1.397(5) . ?
O1 C19 1.395(4) . ?
N1 C38 1.347(5) . ?
N1 C42 1.359(5) . ?
N2 N3 1.350(4) . ?
N2 C43 1.330(5) . ?
N3 H3 0.8800 . ?
N3 C45 1.351(5) . ?
C1 C2 1.382(7) . ?
C1 C6 1.387(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.379(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(6) . ?
C7 C12 1.391(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(6) . ?
C13 C18 1.397(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(6) . ?
C19 C20 1.373(5) . ?
C19 C24 1.404(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(6) . ?
C25 C26 1.390(6) . ?
C25 C30 1.390(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(6) . ?
C31 C36 1.392(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(6) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.495(6) . ?
C38 C39 1.386(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(6) . ?
C42 C43 1.465(6) . ?
C43 C44 1.398(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(6) . ?
C45 C46 1.477(6) . ?
C46 C47 1.395(7) . ?
C46 C51 1.386(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.374(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.372(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(7) . ?
C51 H51 0.9500 . ?
F1 B1 1.321(7) . ?
F2 B1 1.331(7) . ?
F3 B1 1.354(8) . ?
F4 B1 1.383(9) . ?
