#------------------------------------------------------------------------------
#$Date: 2021-05-05 10:41:58 +0200 (Wed 05 de May de 2021) $
#$Revision: 264904 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/67/7706795.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_7706795
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         'C49 H45 Cu N3 O P2, B F4'
_chemical_formula_sum            'C49 H45 B Cu F4 N3 O P2'
_chemical_formula_weight         904.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-09
_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                96.354(2)
_cell_angle_beta                 97.197(2)
_cell_angle_gamma                103.9940(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8241(4)
_cell_length_b                   13.1611(5)
_cell_length_c                   18.4228(6)
_cell_measurement_reflns_used    9049
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.489
_cell_measurement_theta_min      2.571
_cell_volume                     2268.37(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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      199.99
_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  0.0888
_diffrn_reflns_av_unetI/netI     0.0369
_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       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70868
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         2.550
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.189
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0591P)²+1.1418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9311
_reflns_number_total             10382
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04424e2.cif
_cod_data_source_block           31017_0m_a
_cod_depositor_comments
'Adding full bibliography for 7706795--7706797.cif.'
_cod_database_code               7706795
_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   0.894
_shelx_estimated_absorpt_t_min   0.831
_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), C3(H3A), C4(H4), C5(H5), C8(H8), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.35303(2) 0.78314(2) 0.71461(2) 0.02705(7) Uani 1 1 d . . . . .
P1 P 0.12493(5) 0.78146(3) 0.67057(3) 0.02708(10) Uani 1 1 d . . . . .
P2 P 0.43373(5) 0.86412(3) 0.83277(2) 0.02541(10) Uani 1 1 d . . . . .
O1 O 0.24689(13) 0.98168(10) 0.77665(7) 0.0305(3) Uani 1 1 d . . . . .
N1 N 0.48430(15) 0.83086(12) 0.63451(8) 0.0272(3) Uani 1 1 d . . . . .
N2 N 0.40845(16) 0.64367(11) 0.68375(8) 0.0293(3) Uani 1 1 d . . . . .
N3 N 0.40333(17) 0.54810(12) 0.70525(9) 0.0330(3) Uani 1 1 d . . . . .
H3 H 0.352339 0.522618 0.738294 0.040 Uiso 1 1 calc R . . . .
C1 C 0.4615(2) 1.01232(16) 0.64446(12) 0.0414(5) Uani 1 1 d . . . . .
H1A H 0.364545 1.004082 0.619387 0.062 Uiso 1 1 calc GR . . . .
H1B H 0.521531 1.081223 0.638656 0.062 Uiso 1 1 calc GR . . . .
H1C H 0.460252 1.008152 0.697163 0.062 Uiso 1 1 calc GR . . . .
C2 C 0.51970(19) 0.92587(15) 0.61104(10) 0.0306(4) Uani 1 1 d . . . . .
C3 C 0.6061(2) 0.94323(17) 0.55669(11) 0.0372(4) Uani 1 1 d . . . . .
H3A H 0.631654 1.011134 0.541635 0.045 Uiso 1 1 calc R . . . .
C4 C 0.6542(2) 0.86154(18) 0.52491(11) 0.0408(4) Uani 1 1 d . . . . .
H4 H 0.711755 0.872311 0.487262 0.049 Uiso 1 1 calc R . . . .
C5 C 0.6178(2) 0.76393(17) 0.54833(11) 0.0377(4) Uani 1 1 d . . . . .
H5 H 0.649879 0.706517 0.527159 0.045 Uiso 1 1 calc R . . . .
C6 C 0.53336(18) 0.75131(14) 0.60357(9) 0.0286(3) Uani 1 1 d . . . . .
C7 C 0.49543(18) 0.65155(14) 0.63348(10) 0.0286(3) Uani 1 1 d . . . . .
C8 C 0.5450(2) 0.56028(15) 0.62276(11) 0.0348(4) Uani 1 1 d . . . . .
H8 H 0.606909 0.546098 0.589528 0.042 Uiso 1 1 calc R . . . .
C9 C 0.4852(2) 0.49585(15) 0.67037(12) 0.0348(4) Uani 1 1 d . . . . .
C10 C 0.4996(2) 0.38841(16) 0.68657(14) 0.0460(5) Uani 1 1 d . . . . .
C11 C 0.6185(3) 0.3610(2) 0.6485(2) 0.0793(10) Uani 1 1 d . . . . .
H11A H 0.597555 0.363027 0.595371 0.119 Uiso 1 1 calc GR . . . .
H11B H 0.625165 0.289836 0.656532 0.119 Uiso 1 1 calc GR . . . .
H11C H 0.708821 0.412452 0.669327 0.119 Uiso 1 1 calc GR . . . .
C12 C 0.3593(3) 0.30623(17) 0.65594(15) 0.0495(5) Uani 1 1 d . . . . .
H12A H 0.284084 0.322171 0.681876 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.369209 0.235593 0.663304 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.334807 0.308252 0.602982 0.074 Uiso 1 1 calc GR . . . .
C13 C 0.5329(4) 0.3897(2) 0.77019(18) 0.0787(10) Uani 1 1 d . . . . .
H13A H 0.626174 0.438358 0.789417 0.118 Uiso 1 1 calc GR . . . .
H13B H 0.533652 0.318262 0.780355 0.118 Uiso 1 1 calc GR . . . .
H13C H 0.460122 0.413201 0.794303 0.118 Uiso 1 1 calc GR . . . .
C14 C 0.0529(2) 0.70812(15) 0.57788(10) 0.0331(4) Uani 1 1 d . . . . .
C15 C 0.1307(2) 0.73089(19) 0.52091(12) 0.0438(5) Uani 1 1 d . . . . .
H15 H 0.219902 0.782055 0.531160 0.053 Uiso 1 1 calc R . . . .
C16 C 0.0791(3) 0.6795(2) 0.44919(13) 0.0534(6) Uani 1 1 d . . . . .
H16 H 0.132056 0.696759 0.410489 0.064 Uiso 1 1 calc R . . . .
C17 C -0.0488(3) 0.6036(2) 0.43408(14) 0.0573(7) Uani 1 1 d . . . . .
H17 H -0.084457 0.568895 0.384941 0.069 Uiso 1 1 calc R . . . .
C18 C -0.1249(3) 0.5783(2) 0.49033(15) 0.0558(6) Uani 1 1 d . . . . .
H18 H -0.211974 0.524765 0.480075 0.067 Uiso 1 1 calc R . . . .
C19 C -0.0750(2) 0.63053(17) 0.56216(13) 0.0431(5) Uani 1 1 d . . . . .
H19 H -0.128676 0.613053 0.600572 0.052 Uiso 1 1 calc R . . . .
C20 C -0.00662(19) 0.72897(14) 0.72760(10) 0.0313(4) Uani 1 1 d . . . . .
C21 C -0.1317(2) 0.76062(16) 0.72953(11) 0.0365(4) Uani 1 1 d . . . . .
H21 H -0.153087 0.809591 0.698522 0.044 Uiso 1 1 calc R . . . .
C22 C -0.2251(2) 0.72145(18) 0.77614(12) 0.0446(5) Uani 1 1 d . . . . .
H22 H -0.310331 0.743315 0.776885 0.054 Uiso 1 1 calc R . . . .
C23 C -0.1949(3) 0.6512(2) 0.82119(16) 0.0643(7) Uani 1 1 d . . . . .
H23 H -0.257808 0.625846 0.854196 0.077 Uiso 1 1 calc R . . . .
C24 C -0.0735(4) 0.6174(3) 0.8187(2) 0.0970(14) Uani 1 1 d . . . . .
H24 H -0.054374 0.566723 0.848702 0.116 Uiso 1 1 calc R . . . .
C25 C 0.0215(3) 0.6570(2) 0.77232(18) 0.0630(8) Uani 1 1 d . . . . .
H25 H 0.106112 0.634338 0.771531 0.076 Uiso 1 1 calc R . . . .
C26 C 0.09191(18) 0.91132(14) 0.66152(10) 0.0285(3) Uani 1 1 d . . . . .
C27 C 0.0092(2) 0.93182(16) 0.60026(11) 0.0352(4) Uani 1 1 d . . . . .
H27 H -0.031718 0.876812 0.559953 0.042 Uiso 1 1 calc R . . . .
C28 C -0.0142(2) 1.03172(17) 0.59730(12) 0.0398(4) Uani 1 1 d . . . . .
H28 H -0.070059 1.044316 0.554960 0.048 Uiso 1 1 calc R . . . .
C29 C 0.0431(2) 1.11199(16) 0.65526(13) 0.0399(4) Uani 1 1 d . . . . .
H29 H 0.025126 1.179480 0.653311 0.048 Uiso 1 1 calc R . . . .
C30 C 0.1274(2) 1.09470(15) 0.71697(12) 0.0365(4) Uani 1 1 d . . . . .
H30 H 0.168390 1.150157 0.756979 0.044 Uiso 1 1 calc R . . . .
C31 C 0.15040(19) 0.99522(14) 0.71887(10) 0.0296(3) Uani 1 1 d . . . . .
C32 C 0.19864(18) 0.94350(14) 0.83862(10) 0.0286(3) Uani 1 1 d . . . . .
C33 C 0.0757(2) 0.95731(16) 0.86243(11) 0.0365(4) Uani 1 1 d . . . . .
H33 H 0.017708 0.993521 0.835961 0.044 Uiso 1 1 calc R . . . .
C34 C 0.0385(2) 0.91723(19) 0.92580(12) 0.0434(5) Uani 1 1 d . . . . .
H34 H -0.047303 0.924056 0.942030 0.052 Uiso 1 1 calc R . . . .
C35 C 0.1251(2) 0.86749(19) 0.96551(11) 0.0434(5) Uani 1 1 d . . . . .
H35 H 0.099955 0.841930 1.009528 0.052 Uiso 1 1 calc R . . . .
C36 C 0.2494(2) 0.85477(16) 0.94110(10) 0.0354(4) Uani 1 1 d . . . . .
H36 H 0.308491 0.820376 0.968553 0.042 Uiso 1 1 calc R . . . .
C37 C 0.28760(18) 0.89220(14) 0.87658(9) 0.0278(3) Uani 1 1 d . . . . .
C38 C 0.51609(19) 0.79507(14) 0.89924(10) 0.0291(3) Uani 1 1 d . . . . .
C39 C 0.6309(2) 0.84553(16) 0.95381(11) 0.0349(4) Uani 1 1 d . . . . .
H39 H 0.672456 0.919256 0.956708 0.042 Uiso 1 1 calc R . . . .
C40 C 0.6853(2) 0.78844(19) 1.00428(12) 0.0447(5) Uani 1 1 d . . . . .
H40 H 0.764136 0.823252 1.041335 0.054 Uiso 1 1 calc R . . . .
C41 C 0.6250(3) 0.6813(2) 1.00061(13) 0.0517(6) Uani 1 1 d . . . . .
H41 H 0.661617 0.642766 1.035464 0.062 Uiso 1 1 calc R . . . .
C42 C 0.5118(3) 0.63053(19) 0.94651(14) 0.0544(6) Uani 1 1 d . . . . .
H42 H 0.471046 0.556719 0.943795 0.065 Uiso 1 1 calc R . . . .
C43 C 0.4567(2) 0.68681(16) 0.89570(12) 0.0410(4) Uani 1 1 d . . . . .
H43 H 0.378348 0.651336 0.858528 0.049 Uiso 1 1 calc R . . . .
C44 C 0.56171(18) 0.99252(14) 0.84021(10) 0.0290(3) Uani 1 1 d . . . . .
C45 C 0.6802(2) 0.99834(17) 0.80420(12) 0.0403(4) Uani 1 1 d . . . . .
H45 H 0.695502 0.935799 0.779425 0.048 Uiso 1 1 calc R . . . .
C46 C 0.7753(2) 1.0957(2) 0.80478(15) 0.0504(6) Uani 1 1 d . . . . .
H46 H 0.856278 1.099208 0.780947 0.060 Uiso 1 1 calc R . . . .
C47 C 0.7532(2) 1.18738(18) 0.83964(14) 0.0479(5) Uani 1 1 d . . . . .
H47 H 0.817710 1.253747 0.838815 0.058 Uiso 1 1 calc R . . . .
C48 C 0.6374(2) 1.18258(16) 0.87565(12) 0.0418(5) Uani 1 1 d . . . . .
H48 H 0.622575 1.245503 0.900106 0.050 Uiso 1 1 calc R . . . .
C49 C 0.5421(2) 1.08496(15) 0.87607(10) 0.0327(4) Uani 1 1 d . . . . .
H49 H 0.462803 1.081865 0.901241 0.039 Uiso 1 1 calc R . . . .
F1 F 0.2132(2) 0.47721(13) 0.79964(13) 0.0848(6) Uani 1 1 d . . . . .
F2 F 0.0415(3) 0.3423(2) 0.73922(16) 0.1301(10) Uani 1 1 d . . . . .
F3 F 0.1840(4) 0.31315(17) 0.82945(13) 0.1268(11) Uani 1 1 d . . . . .
F4 F 0.0305(4) 0.40879(19) 0.8524(2) 0.1682(17) Uani 1 1 d . . . . .
B1 B 0.1156(4) 0.3852(2) 0.80609(18) 0.0625(9) 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
P2 Cu1 P1 115.068(18) . . ?
N1 Cu1 P1 109.14(4) . . ?
N1 Cu1 P2 116.52(4) . . ?
N2 Cu1 P1 114.71(4) . . ?
N2 Cu1 P2 116.90(4) . . ?
N2 Cu1 N1 79.44(6) . . ?
C14 P1 Cu1 115.91(6) . . ?
C14 P1 C26 101.98(8) . . ?
C20 P1 Cu1 115.40(6) . . ?
C20 P1 C14 104.48(9) . . ?
C20 P1 C26 101.24(8) . . ?
C26 P1 Cu1 115.81(6) . . ?
C37 P2 Cu1 110.33(6) . . ?
C37 P2 C38 102.61(8) . . ?
C37 P2 C44 104.86(8) . . ?
C38 P2 Cu1 119.44(6) . . ?
C44 P2 Cu1 113.75(6) . . ?
C44 P2 C38 104.37(8) . . ?
C32 O1 C31 119.79(14) . . ?
C2 N1 Cu1 128.80(12) . . ?
C2 N1 C6 118.55(15) . . ?
C6 N1 Cu1 112.62(12) . . ?
N3 N2 Cu1 140.61(12) . . ?
C7 N2 Cu1 113.62(12) . . ?
C7 N2 N3 104.82(14) . . ?
N2 N3 H3 123.7 . . ?
N2 N3 C9 112.61(16) . . ?
C9 N3 H3 123.7 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 117.89(16) . . ?
N1 C2 C3 121.30(17) . . ?
C3 C2 C1 120.80(17) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 C2 119.75(18) . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.31(18) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.62(18) . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 122.44(17) . . ?
N1 C6 C7 115.75(15) . . ?
C5 C6 C7 121.79(17) . . ?
N2 C7 C6 118.40(15) . . ?
N2 C7 C8 110.88(16) . . ?
C8 C7 C6 130.50(17) . . ?
C7 C8 H8 127.2 . . ?
C9 C8 C7 105.60(16) . . ?
C9 C8 H8 127.2 . . ?
N3 C9 C8 106.08(16) . . ?
N3 C9 C10 122.38(19) . . ?
C8 C9 C10 131.54(19) . . ?
C9 C10 C11 108.9(2) . . ?
C9 C10 C12 108.69(18) . . ?
C9 C10 C13 110.06(19) . . ?
C11 C10 C13 110.3(3) . . ?
C12 C10 C11 109.6(2) . . ?
C12 C10 C13 109.3(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P1 118.29(16) . . ?
C19 C14 P1 122.96(16) . . ?
C19 C14 C15 118.75(19) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 120.2(2) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 P1 123.06(15) . . ?
C25 C20 P1 118.15(16) . . ?
C25 C20 C21 118.76(19) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.3(2) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 P1 123.77(14) . . ?
C31 C26 P1 119.17(13) . . ?
C31 C26 C27 117.06(16) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.05(19) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.34(19) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.17(18) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.78(19) . . ?
C31 C30 H30 120.6 . . ?
O1 C31 C26 118.72(15) . . ?
C30 C31 O1 118.37(17) . . ?
C30 C31 C26 122.58(17) . . ?
O1 C32 C37 114.17(15) . . ?
C33 C32 O1 123.44(17) . . ?
C33 C32 C37 122.36(18) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.64(19) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.62(19) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.07(19) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.47(19) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 P2 117.70(13) . . ?
C32 C37 C36 117.80(16) . . ?
C36 C37 P2 124.05(14) . . ?
C39 C38 P2 123.34(14) . . ?
C39 C38 C43 119.11(17) . . ?
C43 C38 P2 117.52(15) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.24(19) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(2) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.2(2) . . ?
C42 C43 H43 119.9 . . ?
C45 C44 P2 118.25(15) . . ?
C49 C44 P2 122.78(14) . . ?
C49 C44 C45 118.86(18) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(2) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(2) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(2) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 C48 120.79(19) . . ?
C44 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
F2 B1 F1 108.9(3) . . ?
F2 B1 F3 106.5(2) . . ?
F3 B1 F1 110.0(3) . . ?
F4 B1 F1 108.5(2) . . ?
F4 B1 F2 110.8(4) . . ?
F4 B1 F3 112.1(3) . . ?
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 2.2796(5) . ?
Cu1 P2 2.2691(5) . ?
Cu1 N1 2.1272(15) . ?
Cu1 N2 2.0782(14) . ?
P1 C14 1.8306(19) . ?
P1 C20 1.8221(19) . ?
P1 C26 1.8362(18) . ?
P2 C37 1.8248(17) . ?
P2 C38 1.8259(18) . ?
P2 C44 1.8257(18) . ?
O1 C31 1.391(2) . ?
O1 C32 1.389(2) . ?
N1 C2 1.349(2) . ?
N1 C6 1.354(2) . ?
N2 N3 1.351(2) . ?
N2 C7 1.332(2) . ?
N3 H3 0.8800 . ?
N3 C9 1.354(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.500(3) . ?
C2 C3 1.394(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 C7 1.463(3) . ?
C7 C8 1.405(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(3) . ?
C9 C10 1.513(3) . ?
C10 C11 1.529(3) . ?
C10 C12 1.528(3) . ?
C10 C13 1.532(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.391(3) . ?
C14 C19 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C20 C25 1.376(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(3) . ?
C26 C31 1.396(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C32 C33 1.381(2) . ?
C32 C37 1.395(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(3) . ?
C38 C39 1.389(3) . ?
C38 C43 1.394(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.401(3) . ?
C44 C49 1.386(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.397(3) . ?
C49 H49 0.9500 . ?
F1 B1 1.378(3) . ?
F2 B1 1.338(4) . ?
F3 B1 1.365(4) . ?
F4 B1 1.331(4) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 140.8 21.6 None
2 0.241 0.840 0.354 9.1 0.6 ?
3 0.759 0.160 0.646 9.1 0.3 ?
