#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:37:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257398 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557991.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_1557991
loop_
_publ_author_name
'Deolka, Shubham'
'Rivada-Wheelaghan, Orestes'
'Aristizábal, Sandra L.'
'Fayzullin, Robert R.'
'Pal, Shrinwantu'
'Nozaki, Kyoko'
'Khaskin, Eugene'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Metal--metal cooperative bond activation by heterobimetallic alkyl, aryl,
 and acetylide PtII/CuI complexes
;
_journal_issue                   21
_journal_name_full               'Chemical Science'
_journal_page_first              5494
_journal_page_last               5502
_journal_paper_doi               10.1039/D0SC00646G
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C26 H39 Cu N4 O P Pt 1+, B F4 1-, C4 H8 O'
_chemical_formula_sum            'C30 H47 B Cu F4 N4 O2 P Pt'
_chemical_formula_weight         872.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-02 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.445(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1729(4)
_cell_length_b                   30.0139(10)
_cell_length_c                   12.3335(3)
_cell_measurement_reflns_used    12423
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      75.1150
_cell_measurement_theta_min      2.9520
_cell_volume                     3395.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material  'enCIFer (Allen, 2004)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30688
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_min         2.945
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.284
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_recrystallization_method
'slow evaporation of a THF solution at -30°C'
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.016
_refine_diff_density_max         4.359
_refine_diff_density_min         -2.792
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6162
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0832
_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)+(0.1508P)²+25.7561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5091
_reflns_number_total             6162
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00646g3.cif
_cod_data_source_block           jk693
_cod_depositor_comments
;Adding full bibliography for 1557987--1557994.cif.

 Adding full bibliography for 1557987--1557994.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557991
_shelx_shelxl_version_number     2018/3
_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_min   0.466
_shelx_estimated_absorpt_t_max   0.866
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pt1 Pt 0.48436(5) 0.53972(2) 0.30688(3) 0.0524(2) Uani 1 1 d . . . . .
Cu1 Cu 0.6432(3) 0.60949(8) 0.35813(14) 0.0803(6) Uani 1 1 d . . . . .
P1 P 0.2617(3) 0.53258(9) 0.2354(2) 0.0498(6) Uani 1 1 d . . . . .
O1 O 0.1571(9) 0.5383(2) 0.3477(6) 0.0561(19) Uani 1 1 d . . . . .
N2 N 0.7801(13) 0.6647(3) 0.4448(8) 0.064(3) Uani 1 1 d . . . . .
N3 N 0.6800(12) 0.6483(4) 0.2312(8) 0.064(3) Uani 1 1 d . . . . .
N11 N 0.5317(13) 0.6174(3) 0.4991(7) 0.064(3) Uani 1 1 d . . . . .
N12 N 0.3530(12) 0.5703(3) 0.4324(7) 0.058(2) Uani 1 1 d . . . . .
C1 C 0.6963(15) 0.5343(3) 0.3993(8) 0.051(3) Uani 1 1 d . . . . .
H1A H 0.761300 0.558623 0.377555 0.077 Uiso 1 1 calc R U . . .
H1B H 0.742437 0.505669 0.383217 0.077 Uiso 1 1 calc R U . . .
H1C H 0.677427 0.536412 0.477190 0.077 Uiso 1 1 calc R U . . .
C2 C 0.6025(15) 0.5099(5) 0.1868(9) 0.067(3) Uani 1 1 d . . . . .
H2A H 0.608496 0.477790 0.200668 0.101 Uiso 1 1 calc R U . . .
H2B H 0.700890 0.522567 0.185673 0.101 Uiso 1 1 calc R U . . .
H2C H 0.554503 0.515040 0.116651 0.101 Uiso 1 1 calc R U . . .
C11 C 0.728(2) 0.6673(6) 0.5558(11) 0.089(5) Uani 1 1 d . . . . .
H11A H 0.720755 0.699055 0.576531 0.107 Uiso 1 1 calc R U . . .
H11B H 0.802048 0.653331 0.604099 0.107 Uiso 1 1 calc R U . . .
C12 C 0.5841(17) 0.6453(4) 0.5749(9) 0.069(3) Uani 1 1 d . . . . .
C13 C 0.5120(16) 0.6519(5) 0.6729(10) 0.074(4) Uani 1 1 d . . . . .
H13 H 0.557039 0.668856 0.728967 0.088 Uiso 1 1 calc R U . . .
C14 C 0.3723(17) 0.6336(5) 0.6887(9) 0.069(3) Uani 1 1 d . . . . .
H14 H 0.318211 0.639805 0.752289 0.083 Uiso 1 1 calc R U . . .
C15 C 0.3157(17) 0.6056(4) 0.6067(9) 0.066(3) Uani 1 1 d . . . . .
C16 C 0.1748(17) 0.5881(4) 0.6103(10) 0.068(3) Uani 1 1 d . . . . .
H16 H 0.116747 0.592170 0.673012 0.082 Uiso 1 1 calc R U . . .
C17 C 0.1206(16) 0.5651(4) 0.5228(10) 0.065(3) Uani 1 1 d . . . . .
H17 H 0.022920 0.554577 0.521173 0.078 Uiso 1 1 calc R U . . .
C18 C 0.2152(15) 0.5576(4) 0.4359(9) 0.058(3) Uani 1 1 d . . . . .
C19 C 0.4038(15) 0.5981(4) 0.5149(8) 0.058(3) Uani 1 1 d . . . . .
C21 C 0.938(2) 0.6658(7) 0.4396(15) 0.107(6) Uani 1 1 d . . . . .
H21A H 0.978313 0.640670 0.480679 0.161 Uiso 1 1 calc R U . . .
H21B H 0.973728 0.693818 0.470799 0.161 Uiso 1 1 calc R U . . .
H21C H 0.968409 0.663680 0.363803 0.161 Uiso 1 1 calc R U . . .
C31 C 0.726(2) 0.6989(4) 0.3761(10) 0.093(6) Uani 1 1 d . . . . .
H31A H 0.782030 0.726618 0.390395 0.111 Uiso 1 1 calc R U . . .
H31B H 0.623095 0.704760 0.393740 0.111 Uiso 1 1 calc R U . . .
C32 C 0.737(2) 0.6876(4) 0.2582(10) 0.078(4) Uani 1 1 d . . . . .
C33 C 0.798(3) 0.7146(5) 0.1832(13) 0.114(8) Uani 1 1 d . . . . .
H33 H 0.836704 0.742752 0.203809 0.137 Uiso 1 1 calc R U . . .
C34 C 0.802(3) 0.7006(5) 0.0742(11) 0.100(6) Uani 1 1 d . . . . .
H34 H 0.849579 0.718097 0.020570 0.120 Uiso 1 1 calc R U . . .
C35 C 0.7384(18) 0.6619(4) 0.0486(10) 0.073(4) Uani 1 1 d . . . . .
H35 H 0.736519 0.652452 -0.024855 0.088 Uiso 1 1 calc R U . . .
C36 C 0.6747(16) 0.6354(5) 0.1268(9) 0.068(3) Uani 1 1 d . . . . .
H36 H 0.627738 0.608359 0.107020 0.081 Uiso 1 1 calc R U . . .
C41 C 0.1909(15) 0.5786(4) 0.1502(10) 0.063(3) Uani 1 1 d . . . . .
C42 C 0.2361(17) 0.6230(4) 0.2056(11) 0.070(3) Uani 1 1 d . . . . .
H42A H 0.187114 0.625522 0.275665 0.105 Uiso 1 1 calc R U . . .
H42B H 0.207790 0.648053 0.159193 0.105 Uiso 1 1 calc R U . . .
H42C H 0.341957 0.623309 0.217012 0.105 Uiso 1 1 calc R U . . .
C43 C 0.0271(18) 0.5808(6) 0.1347(18) 0.097(5) Uani 1 1 d . . . . .
H43A H 0.002148 0.606433 0.089065 0.146 Uiso 1 1 calc R U . . .
H43B H -0.019728 0.583908 0.205416 0.146 Uiso 1 1 calc R U . . .
H43C H -0.007080 0.553364 0.099550 0.146 Uiso 1 1 calc R U . . .
C44 C 0.270(2) 0.5772(5) 0.0409(10) 0.082(4) Uani 1 1 d . . . . .
H44A H 0.375505 0.575505 0.053644 0.124 Uiso 1 1 calc R U . . .
H44B H 0.247110 0.604165 -0.000518 0.124 Uiso 1 1 calc R U . . .
H44C H 0.238029 0.550918 -0.000092 0.124 Uiso 1 1 calc R U . . .
C51 C 0.1935(14) 0.4765(4) 0.1937(9) 0.056(3) Uani 1 1 d . . . . .
C52 C 0.0300(14) 0.4734(5) 0.1844(11) 0.064(3) Uani 1 1 d . . . . .
H52A H 0.002167 0.442755 0.165815 0.096 Uiso 1 1 calc R U . . .
H52B H -0.004776 0.493675 0.127638 0.096 Uiso 1 1 calc R U . . .
H52C H -0.013898 0.481604 0.253788 0.096 Uiso 1 1 calc R U . . .
C53 C 0.2459(17) 0.4441(4) 0.2831(10) 0.067(3) Uani 1 1 d . . . . .
H53A H 0.350388 0.448529 0.296382 0.100 Uiso 1 1 calc R U . . .
H53B H 0.228440 0.413368 0.259766 0.100 Uiso 1 1 calc R U . . .
H53C H 0.192149 0.449953 0.350008 0.100 Uiso 1 1 calc R U . . .
C54 C 0.2665(19) 0.4620(5) 0.0869(11) 0.074(4) Uani 1 1 d . . . . .
H54A H 0.243520 0.483658 0.029818 0.110 Uiso 1 1 calc R U . . .
H54B H 0.230069 0.432574 0.065546 0.110 Uiso 1 1 calc R U . . .
H54C H 0.372421 0.460599 0.097623 0.110 Uiso 1 1 calc R U . . .
B1 B 0.9898(19) 0.6771(5) 0.8027(11) 0.068(4) Uani 1 1 d . . . . .
F1 F 0.8465(13) 0.6663(5) 0.7987(7) 0.123(4) Uani 1 1 d . . . . .
F2 F 1.0435(11) 0.6837(3) 0.6990(6) 0.088(2) Uani 1 1 d . . . . .
F3 F 1.0027(13) 0.7158(3) 0.8597(8) 0.103(3) Uani 1 1 d . . . . .
F4 F 1.0706(15) 0.6444(3) 0.8522(8) 0.117(4) Uani 1 1 d . . . . .
O21 O 0.458(2) 0.7743(7) 0.3936(14) 0.104(5) Uani 0.67(2) 1 d D U P A 1
C211 C 0.399(3) 0.7775(10) 0.503(2) 0.108(5) Uani 0.67(2) 1 d D U P A 1
H21D H 0.366112 0.808266 0.517282 0.129 Uiso 0.67(2) 1 calc R U P A 1
H21E H 0.475121 0.769519 0.556809 0.129 Uiso 0.67(2) 1 calc R U P A 1
C212 C 0.276(3) 0.7463(10) 0.509(2) 0.100(5) Uani 0.67(2) 1 d D U P A 1
H21F H 0.182483 0.762825 0.510022 0.119 Uiso 0.67(2) 1 calc R U P A 1
H21G H 0.283126 0.728260 0.576386 0.119 Uiso 0.67(2) 1 calc R U P A 1
C213 C 0.284(3) 0.7174(10) 0.412(2) 0.099(5) Uani 0.67(2) 1 d D U P A 1
H21H H 0.185361 0.710317 0.384657 0.119 Uiso 0.67(2) 1 calc R U P A 1
H21I H 0.335201 0.689194 0.429902 0.119 Uiso 0.67(2) 1 calc R U P A 1
C214 C 0.367(3) 0.7433(11) 0.3313(18) 0.100(5) Uani 0.67(2) 1 d D U P A 1
H21J H 0.428496 0.723337 0.286969 0.120 Uiso 0.67(2) 1 calc R U P A 1
H21K H 0.299824 0.759755 0.282484 0.120 Uiso 0.67(2) 1 calc R U P A 1
O22 O 0.367(6) 0.7696(13) 0.361(3) 0.104(5) Uani 0.33(2) 1 d D U P A 2
C221 C 0.343(8) 0.7817(13) 0.474(3) 0.102(6) Uani 0.33(2) 1 d D U P A 2
H22A H 0.252540 0.799412 0.480839 0.122 Uiso 0.33(2) 1 calc R U P A 2
H22B H 0.425830 0.799589 0.502051 0.122 Uiso 0.33(2) 1 calc R U P A 2
C222 C 0.331(8) 0.7394(16) 0.534(3) 0.101(6) Uani 0.33(2) 1 d D U P A 2
H22C H 0.239466 0.738770 0.575686 0.121 Uiso 0.33(2) 1 calc R U P A 2
H22D H 0.414130 0.735959 0.584557 0.121 Uiso 0.33(2) 1 calc R U P A 2
C223 C 0.331(7) 0.7030(12) 0.452(4) 0.095(6) Uani 0.33(2) 1 d D U P A 2
H22E H 0.425256 0.686796 0.454457 0.114 Uiso 0.33(2) 1 calc R U P A 2
H22F H 0.251604 0.681616 0.466775 0.114 Uiso 0.33(2) 1 calc R U P A 2
C224 C 0.310(7) 0.7245(16) 0.346(3) 0.096(6) Uani 0.33(2) 1 d D U P A 2
H22G H 0.363554 0.708457 0.289101 0.116 Uiso 0.33(2) 1 calc R U P A 2
H22H H 0.205002 0.725354 0.326386 0.116 Uiso 0.33(2) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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
C2 Pt1 N12 178.2(5) . . ?
C2 Pt1 P1 99.2(4) . . ?
N12 Pt1 P1 79.1(3) . . ?
C2 Pt1 C1 82.8(5) . . ?
N12 Pt1 C1 98.7(4) . . ?
P1 Pt1 C1 168.1(3) . . ?
C2 Pt1 Cu1 103.1(4) . . ?
N12 Pt1 Cu1 78.5(3) . . ?
P1 Pt1 Cu1 132.61(9) . . ?
C1 Pt1 Cu1 57.3(2) . . ?
N3 Cu1 N11 134.0(4) . . ?
N3 Cu1 N2 81.3(4) . . ?
N11 Cu1 N2 78.4(4) . . ?
N3 Cu1 C1 134.0(4) . . ?
N11 Cu1 C1 91.9(4) . . ?
N2 Cu1 C1 118.1(4) . . ?
N3 Cu1 Pt1 112.1(3) . . ?
N11 Cu1 Pt1 91.0(3) . . ?
N2 Cu1 Pt1 166.5(3) . . ?
C1 Cu1 Pt1 53.4(3) . . ?
O1 P1 C41 100.9(5) . . ?
O1 P1 C51 97.3(5) . . ?
C41 P1 C51 113.6(6) . . ?
O1 P1 Pt1 100.9(3) . . ?
C41 P1 Pt1 118.0(4) . . ?
C51 P1 Pt1 120.0(4) . . ?
C18 O1 P1 118.8(8) . . ?
C31 N2 C21 107.4(14) . . ?
C31 N2 C11 114.3(13) . . ?
C21 N2 C11 111.9(12) . . ?
C31 N2 Cu1 93.3(9) . . ?
C21 N2 Cu1 122.0(9) . . ?
C11 N2 Cu1 106.9(8) . . ?
C32 N3 C36 120.3(11) . . ?
C32 N3 Cu1 113.1(8) . . ?
C36 N3 Cu1 125.5(9) . . ?
C19 N11 C12 118.9(11) . . ?
C19 N11 Cu1 121.7(8) . . ?
C12 N11 Cu1 119.2(9) . . ?
C18 N12 C19 117.6(10) . . ?
C18 N12 Pt1 116.0(8) . . ?
C19 N12 Pt1 126.1(9) . . ?
Pt1 C1 Cu1 69.3(3) . . ?
Pt1 C1 H1A 109.5 . . ?
Cu1 C1 H1A 49.9 . . ?
Pt1 C1 H1B 109.5 . . ?
Cu1 C1 H1B 152.1 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
Cu1 C1 H1C 96.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C2 H2A 109.5 . . ?
Pt1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Pt1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C11 C12 114.8(11) . . ?
N2 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N2 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
N11 C12 C13 121.5(13) . . ?
N11 C12 C11 118.5(12) . . ?
C13 C12 C11 119.9(12) . . ?
C12 C13 C14 120.1(12) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 117.6(12) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C16 C15 C14 122.5(12) . . ?
C16 C15 C19 120.0(12) . . ?
C14 C15 C19 117.3(14) . . ?
C17 C16 C15 119.6(11) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 117.4(13) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
N12 C18 O1 118.2(10) . . ?
N12 C18 C17 125.2(12) . . ?
O1 C18 C17 116.4(12) . . ?
N11 C19 N12 116.5(10) . . ?
N11 C19 C15 124.1(12) . . ?
N12 C19 C15 119.4(12) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C31 C32 113.0(11) . . ?
N2 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N2 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
N3 C32 C33 121.6(12) . . ?
N3 C32 C31 114.4(12) . . ?
C33 C32 C31 124.0(14) . . ?
C32 C33 C34 119.3(15) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 117.8(14) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C34 C35 C36 121.5(12) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
N3 C36 C35 119.3(13) . . ?
N3 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C43 C41 C44 111.5(13) . . ?
C43 C41 C42 106.2(12) . . ?
C44 C41 C42 106.5(11) . . ?
C43 C41 P1 116.6(10) . . ?
C44 C41 P1 108.2(9) . . ?
C42 C41 P1 107.4(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C51 C53 108.6(10) . . ?
C52 C51 C54 110.9(11) . . ?
C53 C51 C54 107.3(11) . . ?
C52 C51 P1 114.1(9) . . ?
C53 C51 P1 105.6(8) . . ?
C54 C51 P1 110.0(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F1 B1 F3 107.7(14) . . ?
F1 B1 F4 111.5(13) . . ?
F3 B1 F4 109.7(12) . . ?
F1 B1 F2 110.5(11) . . ?
F3 B1 F2 108.9(12) . . ?
F4 B1 F2 108.5(14) . . ?
C211 O21 C214 108.5(19) . . ?
O21 C211 C212 107.4(16) . . ?
O21 C211 H21D 110.2 . . ?
C212 C211 H21D 110.2 . . ?
O21 C211 H21E 110.2 . . ?
C212 C211 H21E 110.2 . . ?
H21D C211 H21E 108.5 . . ?
C211 C212 C213 106.4(15) . . ?
C211 C212 H21F 110.4 . . ?
C213 C212 H21F 110.4 . . ?
C211 C212 H21G 110.4 . . ?
C213 C212 H21G 110.4 . . ?
H21F C212 H21G 108.6 . . ?
C212 C213 C214 105.5(15) . . ?
C212 C213 H21H 110.6 . . ?
C214 C213 H21H 110.6 . . ?
C212 C213 H21I 110.6 . . ?
C214 C213 H21I 110.6 . . ?
H21H C213 H21I 108.8 . . ?
O21 C214 C213 105.7(16) . . ?
O21 C214 H21J 110.6 . . ?
C213 C214 H21J 110.6 . . ?
O21 C214 H21K 110.6 . . ?
C213 C214 H21K 110.6 . . ?
H21J C214 H21K 108.7 . . ?
C224 O22 C221 107(3) . . ?
O22 C221 C222 106(2) . . ?
O22 C221 H22A 110.5 . . ?
C222 C221 H22A 110.5 . . ?
O22 C221 H22B 110.5 . . ?
C222 C221 H22B 110.5 . . ?
H22A C221 H22B 108.7 . . ?
C221 C222 C223 107.2(16) . . ?
C221 C222 H22C 110.3 . . ?
C223 C222 H22C 110.3 . . ?
C221 C222 H22D 110.3 . . ?
C223 C222 H22D 110.3 . . ?
H22C C222 H22D 108.5 . . ?
C224 C223 C222 106.1(18) . . ?
C224 C223 H22E 110.5 . . ?
C222 C223 H22E 110.5 . . ?
C224 C223 H22F 110.5 . . ?
C222 C223 H22F 110.5 . . ?
H22E C223 H22F 108.7 . . ?
O22 C224 C223 105(2) . . ?
O22 C224 H22G 110.8 . . ?
C223 C224 H22G 110.8 . . ?
O22 C224 H22H 110.8 . . ?
C223 C224 H22H 110.8 . . ?
H22G C224 H22H 108.9 . . ?
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
Pt1 C2 2.048(11) . ?
Pt1 N12 2.172(9) . ?
Pt1 P1 2.228(3) . ?
Pt1 C1 2.251(12) . ?
Pt1 Cu1 2.625(2) . ?
Cu1 N3 1.982(10) . ?
Cu1 N11 2.038(10) . ?
Cu1 N2 2.335(11) . ?
Cu1 C1 2.362(9) . ?
P1 O1 1.700(8) . ?
P1 C41 1.851(13) . ?
P1 C51 1.867(12) . ?
O1 C18 1.339(15) . ?
N2 C31 1.417(16) . ?
N2 C21 1.45(2) . ?
N2 C11 1.454(18) . ?
N3 C32 1.333(18) . ?
N3 C36 1.345(15) . ?
N11 C19 1.324(17) . ?
N11 C12 1.342(16) . ?
N12 C18 1.321(17) . ?
N12 C19 1.394(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 C12 1.50(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.397(18) . ?
C13 C14 1.41(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.40(2) . ?
C15 C19 1.414(17) . ?
C16 C17 1.372(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(17) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.497(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.35(2) . ?
C33 C34 1.41(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.34(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(18) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C43 1.51(2) . ?
C41 C44 1.536(18) . ?
C41 C42 1.552(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C52 1.506(18) . ?
C51 C53 1.544(16) . ?
C51 C54 1.545(16) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
B1 F1 1.355(19) . ?
B1 F3 1.362(16) . ?
B1 F4 1.37(2) . ?
B1 F2 1.388(16) . ?
O21 C211 1.45(2) . ?
O21 C214 1.46(2) . ?
C211 C212 1.47(3) . ?
C211 H21D 0.9900 . ?
C211 H21E 0.9900 . ?
C212 C213 1.48(3) . ?
C212 H21F 0.9900 . ?
C212 H21G 0.9900 . ?
C213 C214 1.48(3) . ?
C213 H21H 0.9900 . ?
C213 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C214 H21K 0.9900 . ?
O22 C224 1.46(3) . ?
O22 C221 1.46(2) . ?
C221 C222 1.47(3) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.48(3) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C223 C224 1.47(3) . ?
C223 H22E 0.9900 . ?
C223 H22F 0.9900 . ?
C224 H22G 0.9900 . ?
C224 H22H 0.9900 . ?
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
C41 P1 O1 C18 -102.3(9) . . . . ?
C51 P1 O1 C18 141.9(8) . . . . ?
Pt1 P1 O1 C18 19.3(8) . . . . ?
C31 N2 C11 C12 85.6(18) . . . . ?
C21 N2 C11 C12 -152.0(15) . . . . ?
Cu1 N2 C11 C12 -16.0(17) . . . . ?
C19 N11 C12 C13 4.5(19) . . . . ?
Cu1 N11 C12 C13 180.0(11) . . . . ?
C19 N11 C12 C11 -179.5(13) . . . . ?
Cu1 N11 C12 C11 -4.1(17) . . . . ?
N2 C11 C12 N11 15(2) . . . . ?
N2 C11 C12 C13 -169.2(14) . . . . ?
N11 C12 C13 C14 -8(2) . . . . ?
C11 C12 C13 C14 176.2(14) . . . . ?
C12 C13 C14 C15 5(2) . . . . ?
C13 C14 C15 C16 -175.5(13) . . . . ?
C13 C14 C15 C19 0.1(18) . . . . ?
C14 C15 C16 C17 173.1(12) . . . . ?
C19 C15 C16 C17 -2.4(18) . . . . ?
C15 C16 C17 C18 4.3(17) . . . . ?
C19 N12 C18 O1 167.3(9) . . . . ?
Pt1 N12 C18 O1 -19.0(13) . . . . ?
C19 N12 C18 C17 -8.7(16) . . . . ?
Pt1 N12 C18 C17 165.0(9) . . . . ?
P1 O1 C18 N12 -1.8(13) . . . . ?
P1 O1 C18 C17 174.6(8) . . . . ?
C16 C17 C18 N12 1.4(18) . . . . ?
C16 C17 C18 O1 -174.7(10) . . . . ?
C12 N11 C19 N12 178.5(11) . . . . ?
Cu1 N11 C19 N12 3.1(14) . . . . ?
C12 N11 C19 C15 1.3(18) . . . . ?
Cu1 N11 C19 C15 -174.0(9) . . . . ?
C18 N12 C19 N11 -167.1(10) . . . . ?
Pt1 N12 C19 N11 20.0(14) . . . . ?
C18 N12 C19 C15 10.2(15) . . . . ?
Pt1 N12 C19 C15 -162.8(8) . . . . ?
C16 C15 C19 N11 172.1(11) . . . . ?
C14 C15 C19 N11 -3.6(18) . . . . ?
C16 C15 C19 N12 -5.0(17) . . . . ?
C14 C15 C19 N12 179.3(11) . . . . ?
C21 N2 C31 C32 74.8(18) . . . . ?
C11 N2 C31 C32 -160.3(15) . . . . ?
Cu1 N2 C31 C32 -50.2(16) . . . . ?
C36 N3 C32 C33 -3(2) . . . . ?
Cu1 N3 C32 C33 166.0(16) . . . . ?
C36 N3 C32 C31 175.9(14) . . . . ?
Cu1 N3 C32 C31 -14.9(17) . . . . ?
N2 C31 C32 N3 52(2) . . . . ?
N2 C31 C32 C33 -129(2) . . . . ?
N3 C32 C33 C34 -1(3) . . . . ?
C31 C32 C33 C34 180.0(19) . . . . ?
C32 C33 C34 C35 4(3) . . . . ?
C33 C34 C35 C36 -3(3) . . . . ?
C32 N3 C36 C35 4(2) . . . . ?
Cu1 N3 C36 C35 -163.3(10) . . . . ?
C34 C35 C36 N3 -1(2) . . . . ?
O1 P1 C41 C43 -51.0(13) . . . . ?
C51 P1 C41 C43 51.9(14) . . . . ?
Pt1 P1 C41 C43 -159.8(11) . . . . ?
O1 P1 C41 C44 -177.5(9) . . . . ?
C51 P1 C41 C44 -74.5(11) . . . . ?
Pt1 P1 C41 C44 73.8(10) . . . . ?
O1 P1 C41 C42 67.9(10) . . . . ?
C51 P1 C41 C42 170.9(9) . . . . ?
Pt1 P1 C41 C42 -40.8(10) . . . . ?
O1 P1 C51 C52 52.4(9) . . . . ?
C41 P1 C51 C52 -52.9(10) . . . . ?
Pt1 P1 C51 C52 159.6(7) . . . . ?
O1 P1 C51 C53 -66.8(9) . . . . ?
C41 P1 C51 C53 -172.1(8) . . . . ?
Pt1 P1 C51 C53 40.4(9) . . . . ?
O1 P1 C51 C54 177.8(9) . . . . ?
C41 P1 C51 C54 72.5(11) . . . . ?
Pt1 P1 C51 C54 -75.1(10) . . . . ?
C214 O21 C211 C212 3(4) . . . . ?
O21 C211 C212 C213 13(4) . . . . ?
C211 C212 C213 C214 -24(4) . . . . ?
C211 O21 C214 C213 -18(3) . . . . ?
C212 C213 C214 O21 25(3) . . . . ?
C224 O22 C221 C222 23(6) . . . . ?
O22 C221 C222 C223 -6(7) . . . . ?
C221 C222 C223 C224 -13(7) . . . . ?
C221 O22 C224 C223 -31(6) . . . . ?
C222 C223 C224 O22 27(6) . . . . ?
