#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:41:58 +0300 (Wed, 05 May 2021) $
#$Revision: 264904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706796.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_7706796
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         'C55 H51 Cu N3 O P2, B F4'
_chemical_formula_sum            'C55 H51 B Cu F4 N3 O P2'
_chemical_formula_weight         982.27
_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             2020-09-26
_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                89.8080(10)
_cell_angle_beta                 77.1860(10)
_cell_angle_gamma                69.2170(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1047(4)
_cell_length_b                   13.4469(5)
_cell_length_c                   20.9832(8)
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.502
_cell_measurement_theta_min      2.208
_cell_volume                     2590.33(17)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 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      200.0
_diffrn_measured_fraction_theta_full 0.994
_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  0.0375
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            116735
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         1.836
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0737 before and 0.0524 after correction. The Ratio of minimum to maximum transmission is 0.9343. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.149
_refine_diff_density_max         1.681
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         11894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0761P)²+2.8057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10753
_reflns_number_total             11894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04424e2.cif
_cod_data_source_block           mo_11217_0m_a
_cod_depositor_comments
'Adding full bibliography for 7706795--7706797.cif.'
_cod_database_code               7706796
_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   0.924
_shelx_estimated_absorpt_t_min   0.913
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C13(H13a,H13b), C15(H15a,H15b), C16(H16a,H16b), C18(H18a,
 H18b), C19(H19a,H19b)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3a), C4(H4), C5(H5), C8(H8), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
  C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41), C42(H42),
 C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53),
  C54(H54), C55(H55)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_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 0.45693(3) 0.42729(2) 0.26735(2) 0.02868(9) Uani 1 1 d . . . . .
P1 P 0.67542(6) 0.39362(5) 0.29271(3) 0.03046(14) Uani 1 1 d . . . . .
P2 P 0.45922(6) 0.45094(5) 0.15996(3) 0.02967(13) Uani 1 1 d . . . . .
O1 O 0.74131(19) 0.29561(15) 0.15451(9) 0.0371(4) Uani 1 1 d . . . . .
N1 N 0.3566(2) 0.32156(15) 0.30822(10) 0.0303(4) Uani 1 1 d . . . . .
N2 N 0.2716(2) 0.53411(15) 0.33086(10) 0.0293(4) Uani 1 1 d . . . . .
N3 N 0.1947(2) 0.64017(16) 0.34379(10) 0.0324(4) Uani 1 1 d . . . . .
H3 H 0.230118 0.689599 0.330140 0.039 Uiso 1 1 calc R . . . .
C1 C 0.5508(3) 0.1607(2) 0.25183(17) 0.0508(7) Uani 1 1 d . . . . .
H1A H 0.559583 0.200016 0.212672 0.076 Uiso 1 1 calc GR . . . .
H1B H 0.562707 0.087504 0.238897 0.076 Uiso 1 1 calc GR . . . .
H1C H 0.626361 0.159236 0.274516 0.076 Uiso 1 1 calc GR . . . .
C2 C 0.4042(3) 0.21460(19) 0.29662(13) 0.0348(5) Uani 1 1 d . . . . .
C3 C 0.3227(3) 0.1553(2) 0.32534(15) 0.0425(6) Uani 1 1 d . . . . .
H3A H 0.358179 0.080149 0.315807 0.051 Uiso 1 1 calc R . . . .
C4 C 0.1899(3) 0.2066(2) 0.36776(15) 0.0449(6) Uani 1 1 d . . . . .
H4 H 0.132459 0.167033 0.387583 0.054 Uiso 1 1 calc R . . . .
C5 C 0.1396(3) 0.3170(2) 0.38166(14) 0.0395(5) Uani 1 1 d . . . . .
H5 H 0.048831 0.353743 0.411476 0.047 Uiso 1 1 calc R . . . .
C6 C 0.2262(3) 0.37141(18) 0.35060(11) 0.0303(4) Uani 1 1 d . . . . .
C7 C 0.1793(2) 0.48752(18) 0.36012(11) 0.0294(4) Uani 1 1 d . . . . .
C8 C 0.0447(3) 0.56452(19) 0.39181(12) 0.0338(5) Uani 1 1 d . . . . .
H8 H -0.038099 0.551994 0.416381 0.041 Uiso 1 1 calc R . . . .
C9 C 0.0573(2) 0.66200(19) 0.38000(12) 0.0317(5) Uani 1 1 d . . . . .
C10 C -0.0514(3) 0.7740(2) 0.39811(13) 0.0346(5) Uani 1 1 d . . . . .
C11 C -0.0460(3) 0.8427(2) 0.33929(14) 0.0391(5) Uani 1 1 d . . . . .
H11A H 0.052182 0.846497 0.325355 0.047 Uiso 1 1 calc R . . . .
H11B H -0.064985 0.809365 0.301989 0.047 Uiso 1 1 calc R . . . .
C12 C -0.1604(3) 0.9558(2) 0.35811(16) 0.0457(6) Uani 1 1 d . . . . .
H12 H -0.155280 0.999481 0.319603 0.055 Uiso 1 1 calc R . . . .
C13 C -0.3115(3) 0.9501(3) 0.37815(19) 0.0565(8) Uani 1 1 d . . . . .
H13A H -0.331790 0.916895 0.341205 0.068 Uiso 1 1 calc R . . . .
H13B H -0.385792 1.022938 0.389634 0.068 Uiso 1 1 calc R . . . .
C14 C -0.3188(3) 0.8840(3) 0.43707(19) 0.0570(8) Uani 1 1 d . . . . .
H14 H -0.418403 0.880684 0.450677 0.068 Uiso 1 1 calc R . . . .
C15 C -0.2057(3) 0.7703(2) 0.41889(17) 0.0483(7) Uani 1 1 d . . . . .
H15A H -0.226131 0.736089 0.382418 0.058 Uiso 1 1 calc R . . . .
H15B H -0.211910 0.727229 0.457019 0.058 Uiso 1 1 calc R . . . .
C16 C -0.2874(4) 0.9348(3) 0.49392(18) 0.0645(10) Uani 1 1 d . . . . .
H16A H -0.293217 0.891939 0.532191 0.077 Uiso 1 1 calc R . . . .
H16B H -0.361243 1.007502 0.506737 0.077 Uiso 1 1 calc R . . . .
C17 C -0.1354(3) 0.9406(2) 0.47371(16) 0.0523(7) Uani 1 1 d . . . . .
H17 H -0.115788 0.974407 0.511194 0.063 Uiso 1 1 calc R . . . .
C18 C -0.0203(3) 0.8273(2) 0.45488(14) 0.0425(6) Uani 1 1 d . . . . .
H18A H 0.078023 0.831073 0.441437 0.051 Uiso 1 1 calc R . . . .
H18B H -0.022772 0.784293 0.493213 0.051 Uiso 1 1 calc R . . . .
C19 C -0.1274(3) 1.0071(2) 0.41528(18) 0.0523(7) Uani 1 1 d . . . . .
H19A H -0.029061 1.010695 0.401797 0.063 Uiso 1 1 calc R . . . .
H19B H -0.199157 1.080676 0.427447 0.063 Uiso 1 1 calc R . . . .
C20 C 0.6683(3) 0.3830(2) 0.38032(13) 0.0392(5) Uani 1 1 d . . . . .
C21 C 0.6044(4) 0.3152(2) 0.41275(15) 0.0511(7) Uani 1 1 d . . . . .
H21 H 0.567614 0.275238 0.388966 0.061 Uiso 1 1 calc R . . . .
C22 C 0.5936(4) 0.3051(3) 0.47900(17) 0.0654(10) Uani 1 1 d . . . . .
H22 H 0.551570 0.257210 0.500350 0.079 Uiso 1 1 calc R . . . .
C23 C 0.6442(4) 0.3650(4) 0.51427(17) 0.0716(12) Uani 1 1 d . . . . .
H23 H 0.636495 0.358510 0.559925 0.086 Uiso 1 1 calc R . . . .
C24 C 0.7049(4) 0.4332(4) 0.48331(18) 0.0724(12) Uani 1 1 d . . . . .
H24 H 0.738769 0.474615 0.507664 0.087 Uiso 1 1 calc R . . . .
C25 C 0.7178(3) 0.4427(3) 0.41613(15) 0.0540(8) Uani 1 1 d . . . . .
H25 H 0.760642 0.490304 0.394970 0.065 Uiso 1 1 calc R . . . .
C26 C 0.7650(3) 0.4889(2) 0.26933(12) 0.0356(5) Uani 1 1 d . . . . .
C27 C 0.6799(3) 0.5923(2) 0.25999(16) 0.0495(7) Uani 1 1 d . . . . .
H27 H 0.577247 0.612606 0.267501 0.059 Uiso 1 1 calc R . . . .
C28 C 0.7449(4) 0.6660(3) 0.2397(2) 0.0636(9) Uani 1 1 d . . . . .
H28 H 0.686748 0.736363 0.232911 0.076 Uiso 1 1 calc R . . . .
C29 C 0.8940(4) 0.6372(3) 0.22937(16) 0.0591(9) Uani 1 1 d . . . . .
H29 H 0.938184 0.687750 0.215499 0.071 Uiso 1 1 calc R . . . .
C30 C 0.9793(3) 0.5346(3) 0.23922(15) 0.0524(7) Uani 1 1 d . . . . .
H30 H 1.081797 0.515092 0.232243 0.063 Uiso 1 1 calc R . . . .
C31 C 0.9159(3) 0.4612(3) 0.25905(14) 0.0442(6) Uani 1 1 d . . . . .
H31 H 0.974917 0.391074 0.265843 0.053 Uiso 1 1 calc R . . . .
C32 C 0.8217(3) 0.26818(19) 0.25536(13) 0.0347(5) Uani 1 1 d . . . . .
C33 C 0.9190(3) 0.2014(2) 0.28915(15) 0.0439(6) Uani 1 1 d . . . . .
H33 H 0.908715 0.219880 0.334122 0.053 Uiso 1 1 calc R . . . .
C34 C 1.0304(3) 0.1089(2) 0.25832(17) 0.0506(7) Uani 1 1 d . . . . .
H34 H 1.095586 0.064832 0.282177 0.061 Uiso 1 1 calc R . . . .
C35 C 1.0468(3) 0.0806(2) 0.19321(18) 0.0528(7) Uani 1 1 d . . . . .
H35 H 1.123589 0.017315 0.172162 0.063 Uiso 1 1 calc R . . . .
C36 C 0.9516(3) 0.1441(2) 0.15851(16) 0.0475(6) Uani 1 1 d . . . . .
H36 H 0.961618 0.124520 0.113747 0.057 Uiso 1 1 calc R . . . .
C37 C 0.8420(3) 0.2363(2) 0.18957(13) 0.0365(5) Uani 1 1 d . . . . .
C38 C 0.7593(3) 0.3842(2) 0.12554(11) 0.0360(5) Uani 1 1 d . . . . .
C39 C 0.8934(3) 0.3949(3) 0.10535(13) 0.0442(6) Uani 1 1 d . . . . .
H39 H 0.979428 0.340773 0.111533 0.053 Uiso 1 1 calc R . . . .
C40 C 0.8996(3) 0.4856(3) 0.07610(14) 0.0520(8) Uani 1 1 d . . . . .
H40 H 0.990635 0.494640 0.063072 0.062 Uiso 1 1 calc R . . . .
C41 C 0.7759(4) 0.5636(3) 0.06543(14) 0.0495(7) Uani 1 1 d . . . . .
H41 H 0.782307 0.624834 0.044220 0.059 Uiso 1 1 calc R . . . .
C42 C 0.6408(3) 0.5521(2) 0.08603(12) 0.0411(6) Uani 1 1 d . . . . .
H42 H 0.555588 0.605480 0.078557 0.049 Uiso 1 1 calc R . . . .
C43 C 0.6309(3) 0.4629(2) 0.11736(11) 0.0336(5) Uani 1 1 d . . . . .
C44 C 0.4420(3) 0.3446(2) 0.11301(13) 0.0351(5) Uani 1 1 d . . . . .
C45 C 0.5291(4) 0.3038(2) 0.05091(15) 0.0484(7) Uani 1 1 d . . . . .
H45 H 0.602503 0.330818 0.031616 0.058 Uiso 1 1 calc R . . . .
C46 C 0.5097(5) 0.2237(3) 0.01685(18) 0.0655(9) Uani 1 1 d . . . . .
H46 H 0.570596 0.195489 -0.025376 0.079 Uiso 1 1 calc R . . . .
C47 C 0.4013(5) 0.1847(3) 0.0443(2) 0.0682(10) Uani 1 1 d . . . . .
H47 H 0.387157 0.130620 0.020713 0.082 Uiso 1 1 calc R . . . .
C48 C 0.3146(4) 0.2248(3) 0.1059(2) 0.0606(9) Uani 1 1 d . . . . .
H48 H 0.240288 0.198351 0.124664 0.073 Uiso 1 1 calc R . . . .
C49 C 0.3348(3) 0.3033(2) 0.14077(16) 0.0470(6) Uani 1 1 d . . . . .
H49 H 0.275788 0.329262 0.183622 0.056 Uiso 1 1 calc R . . . .
C50 C 0.3249(3) 0.5710(2) 0.13923(12) 0.0339(5) Uani 1 1 d . . . . .
C51 C 0.2551(3) 0.5719(2) 0.08878(14) 0.0420(6) Uani 1 1 d . . . . .
H51 H 0.274385 0.507253 0.063990 0.050 Uiso 1 1 calc R . . . .
C52 C 0.1574(4) 0.6670(3) 0.07461(17) 0.0549(8) Uani 1 1 d . . . . .
H52 H 0.110643 0.667223 0.039979 0.066 Uiso 1 1 calc R . . . .
C53 C 0.1280(4) 0.7616(3) 0.11093(18) 0.0612(9) Uani 1 1 d . . . . .
H53 H 0.061569 0.826752 0.101120 0.073 Uiso 1 1 calc R . . . .
C54 C 0.1960(4) 0.7606(2) 0.16156(17) 0.0579(8) Uani 1 1 d . . . . .
H54 H 0.175340 0.825028 0.186918 0.070 Uiso 1 1 calc R . . . .
C55 C 0.2940(3) 0.6659(2) 0.17523(14) 0.0451(6) Uani 1 1 d . . . . .
H55 H 0.340791 0.666049 0.209807 0.054 Uiso 1 1 calc R . . . .
F1 F 0.2408(2) 0.94321(17) 0.35523(14) 0.0794(7) Uani 1 1 d . . . . .
F2 F 0.3426(3) 0.7778(2) 0.30221(15) 0.0931(9) Uani 1 1 d . . . . .
F3 F 0.4685(3) 0.88836(19) 0.29104(16) 0.0960(9) Uani 1 1 d . . . . .
F4 F 0.4247(7) 0.8121(4) 0.3800(3) 0.193(2) Uani 1 1 d . . . . .
B1 B 0.3622(4) 0.8612(3) 0.3268(3) 0.0666(12) 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 114.52(2) . . ?
N1 Cu1 P1 112.04(6) . . ?
N1 Cu1 P2 114.93(6) . . ?
N2 Cu1 P1 117.89(6) . . ?
N2 Cu1 P2 113.09(6) . . ?
N2 Cu1 N1 79.88(8) . . ?
C20 P1 Cu1 113.69(9) . . ?
C20 P1 C32 102.58(12) . . ?
C26 P1 Cu1 117.05(9) . . ?
C26 P1 C20 104.65(12) . . ?
C26 P1 C32 100.80(11) . . ?
C32 P1 Cu1 116.14(8) . . ?
C43 P2 Cu1 110.12(8) . . ?
C44 P2 Cu1 116.18(9) . . ?
C44 P2 C43 105.36(12) . . ?
C44 P2 C50 102.94(11) . . ?
C50 P2 Cu1 118.58(8) . . ?
C50 P2 C43 102.00(11) . . ?
C38 O1 C37 118.84(19) . . ?
C2 N1 Cu1 128.56(17) . . ?
C2 N1 C6 118.3(2) . . ?
C6 N1 Cu1 113.09(15) . . ?
N3 N2 Cu1 140.81(15) . . ?
C7 N2 Cu1 112.63(15) . . ?
C7 N2 N3 104.69(18) . . ?
N2 N3 H3 123.6 . . ?
N2 N3 C9 112.77(19) . . ?
C9 N3 H3 123.6 . . ?
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 117.5(2) . . ?
N1 C2 C3 122.2(2) . . ?
C3 C2 C1 120.4(2) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.0(2) . . ?
C6 C5 H5 121.0 . . ?
N1 C6 C5 122.6(2) . . ?
N1 C6 C7 115.7(2) . . ?
C5 C6 C7 121.6(2) . . ?
N2 C7 C6 118.3(2) . . ?
N2 C7 C8 110.7(2) . . ?
C8 C7 C6 130.8(2) . . ?
C7 C8 H8 127.0 . . ?
C9 C8 C7 105.9(2) . . ?
C9 C8 H8 127.0 . . ?
N3 C9 C8 105.9(2) . . ?
N3 C9 C10 122.7(2) . . ?
C8 C9 C10 131.3(2) . . ?
C9 C10 C11 111.0(2) . . ?
C9 C10 C15 109.0(2) . . ?
C9 C10 C18 110.7(2) . . ?
C15 C10 C11 108.3(2) . . ?
C18 C10 C11 108.3(2) . . ?
C18 C10 C15 109.5(2) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.3(2) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12 109.4 . . ?
C11 C12 C19 108.8(2) . . ?
C13 C12 C11 109.6(2) . . ?
C13 C12 H12 109.4 . . ?
C13 C12 C19 110.3(3) . . ?
C19 C12 H12 109.4 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C12 C13 C14 109.1(2) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C13 C14 H14 109.3 . . ?
C13 C14 C15 109.9(3) . . ?
C15 C14 H14 109.3 . . ?
C16 C14 C13 110.0(3) . . ?
C16 C14 H14 109.3 . . ?
C16 C14 C15 109.0(3) . . ?
C10 C15 H15A 109.7 . . ?
C10 C15 H15B 109.7 . . ?
C14 C15 C10 109.9(2) . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C14 C16 H16A 109.7 . . ?
C14 C16 H16B 109.7 . . ?
C14 C16 C17 109.9(3) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C16 C17 H17 109.4 . . ?
C16 C17 C18 109.7(3) . . ?
C18 C17 H17 109.4 . . ?
C19 C17 C16 109.5(3) . . ?
C19 C17 H17 109.4 . . ?
C19 C17 C18 109.4(2) . . ?
C10 C18 C17 109.7(2) . . ?
C10 C18 H18A 109.7 . . ?
C10 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C12 C19 H19A 109.8 . . ?
C12 C19 H19B 109.8 . . ?
C17 C19 C12 109.2(3) . . ?
C17 C19 H19A 109.8 . . ?
C17 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C21 C20 P1 118.3(2) . . ?
C25 C20 P1 123.0(2) . . ?
C25 C20 C21 118.7(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.1(4) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 P1 118.4(2) . . ?
C27 C26 C31 119.0(3) . . ?
C31 C26 P1 122.6(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.5(3) . . ?
C30 C31 H31 119.7 . . ?
C33 C32 P1 123.4(2) . . ?
C37 C32 P1 120.02(19) . . ?
C37 C32 C33 116.6(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.2(3) . . ?
C37 C36 H36 120.4 . . ?
C32 C37 O1 119.2(2) . . ?
C36 C37 O1 118.0(2) . . ?
C36 C37 C32 122.7(3) . . ?
O1 C38 C43 114.8(2) . . ?
C39 C38 O1 123.4(3) . . ?
C39 C38 C43 121.8(3) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.7(3) . . ?
C40 C39 H39 120.6 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.1(3) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.7(3) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 P2 117.02(18) . . ?
C42 C43 P2 124.0(2) . . ?
C42 C43 C38 118.3(2) . . ?
C45 C44 P2 122.9(2) . . ?
C45 C44 C49 118.9(3) . . ?
C49 C44 P2 118.2(2) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.7(3) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(3) . . ?
C49 C48 H48 119.7 . . ?
C44 C49 H49 119.9 . . ?
C48 C49 C44 120.2(3) . . ?
C48 C49 H49 119.9 . . ?
C51 C50 P2 123.6(2) . . ?
C55 C50 P2 117.5(2) . . ?
C55 C50 C51 118.9(3) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.1(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(3) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 119.5 . . ?
C54 C55 C50 120.9(3) . . ?
C54 C55 H55 119.5 . . ?
F1 B1 F4 105.6(5) . . ?
F2 B1 F1 116.0(3) . . ?
F2 B1 F4 98.6(4) . . ?
F3 B1 F1 115.1(3) . . ?
F3 B1 F2 116.0(4) . . ?
F3 B1 F4 102.2(4) . . ?
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 2.2743(6) . ?
Cu1 P2 2.2707(7) . ?
Cu1 N1 2.1013(19) . ?
Cu1 N2 2.0840(19) . ?
P1 C20 1.831(3) . ?
P1 C26 1.822(3) . ?
P1 C32 1.836(3) . ?
P2 C43 1.829(2) . ?
P2 C44 1.818(2) . ?
P2 C50 1.827(3) . ?
O1 C37 1.402(3) . ?
O1 C38 1.386(3) . ?
N1 C2 1.349(3) . ?
N1 C6 1.354(3) . ?
N2 N3 1.354(3) . ?
N2 C7 1.341(3) . ?
N3 H3 0.8800 . ?
N3 C9 1.355(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.493(4) . ?
C2 C3 1.386(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.373(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 C7 1.462(3) . ?
C7 C8 1.403(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(3) . ?
C9 C10 1.504(3) . ?
C10 C11 1.542(4) . ?
C10 C15 1.541(4) . ?
C10 C18 1.538(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.536(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.521(4) . ?
C12 C19 1.540(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(5) . ?
C14 H14 1.0000 . ?
C14 C15 1.536(4) . ?
C14 C16 1.522(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.531(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.540(4) . ?
C17 C19 1.520(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.389(4) . ?
C20 C25 1.385(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.364(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(4) . ?
C26 C31 1.401(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.398(4) . ?
C32 C37 1.396(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(4) . ?
C38 C39 1.386(4) . ?
C38 C43 1.398(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.400(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(4) . ?
C44 C45 1.388(4) . ?
C44 C49 1.403(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.394(4) . ?
C50 C55 1.385(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(4) . ?
C55 H55 0.9500 . ?
F1 B1 1.340(4) . ?
F2 B1 1.331(4) . ?
F3 B1 1.330(5) . ?
F4 B1 1.447(7) . ?
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 -0.494 0.000 0.000 390.3 113.9 ?
