#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:30:50 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256055 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704899.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_7704899
loop_
_publ_author_name
'Qiu, Yuqing'
'Feng, Yuquan'
'Zhao, Qian'
'Wang, Hongwei'
'Guo, Yingchen'
'Qiu, Dongfang'
_publ_section_title
;
 White light emission from a green cyclometalated platinum(ii)
 terpyridylphenylacetylide upon titration with Zn(ii) and Eu(iii ).
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11163
_journal_page_last               11169
_journal_paper_doi               10.1039/d0dt02336a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C59 H59 N7 Pt'
_chemical_formula_sum            'C59 H59 N7 Pt'
_chemical_formula_weight         1061.22
_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             2020-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-19 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                96.159(3)
_cell_angle_beta                 97.366(3)
_cell_angle_gamma                110.571(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5360(8)
_cell_length_b                   11.9418(10)
_cell_length_c                   20.8159(17)
_cell_measurement_reflns_used    4687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.24
_cell_volume                     2398.8(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX-II (Bruker, 2008)'
_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      100.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31403
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.240
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0939 before and 0.0766 after correction. The Ratio of minimum to maximum transmission is 0.8486. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9387
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0488
_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)+(0.0173P)²+2.5003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7245
_reflns_number_total             9387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02336a2.cif
_cod_data_source_block           1962625
_cod_depositor_comments
'Adding full bibliography for 7704898--7704899.cif.'
_cod_database_code               7704899
_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_max   0.561
_shelx_estimated_absorpt_t_min   0.479
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: H32A(0.5) H32B(0.5) H32C(0.5) H32D(0.5) C33(0.5) H33A(0.5)
 H33B(0.5) C34(0.5) H34A(0.5) H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) H36C(0.5) C34'(0.5) H34C(0.5) H34D(0.5) C33'(0.5)
 H33C(0.5) H33D(0.5) C35'(0.5) H35C(0.5) H35D(0.5) C36'(0.5) H36D(0.5)
 H36E(0.5) H36F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C32(H32C,H32D), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C34'(H34C,H34D), C33'(H33C,H33D), C35'(H35C,H35D)
4.b Me refined with riding coordinates:
 C15(H15A,H15B,H15C)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C19(H19), C20(H20), C21(H21), C24(H24),
 C25(H25), C26(H26), C27(H27), C40(H40), C41(H41), C43(H43), C44(H44), C46(H46),
  C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
 C58(H58), C59(H59)
4.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C36'(H36D,H36E,H36F)
;
_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
Pt1 Pt 0.71686(3) 0.95457(2) 0.02796(2) 0.02240(7) Uani 1 1 d . . . . .
C1 C 0.5692(6) 1.0674(5) 0.1275(3) 0.0249(14) Uani 1 1 d . . . . .
C2 C 0.5387(6) 0.9907(5) 0.1744(3) 0.0311(15) Uani 1 1 d . . . . .
H2 H 0.559167 0.919122 0.172130 0.037 Uiso 1 1 calc R . . . .
C3 C 0.4775(6) 1.0240(6) 0.2238(3) 0.0365(16) Uani 1 1 d . . . . .
H3 H 0.456298 0.974112 0.256590 0.044 Uiso 1 1 calc R . . . .
C4 C 0.4453(6) 1.1286(6) 0.2278(3) 0.0344(16) Uani 1 1 d . . . . .
H4 H 0.402999 1.147631 0.262849 0.041 Uiso 1 1 calc R . . . .
C5 C 0.4738(6) 1.2040(5) 0.1817(3) 0.0308(15) Uani 1 1 d . . . . .
H5 H 0.452009 1.274876 0.184150 0.037 Uiso 1 1 calc R . . . .
C6 C 0.5361(6) 1.1719(5) 0.1313(3) 0.0275(14) Uani 1 1 d . . . . .
C7 C 0.6334(6) 1.1575(5) 0.0442(3) 0.0249(14) Uani 1 1 d . . . . .
C8 C 0.5604(6) 1.3383(5) 0.0631(3) 0.0305(15) Uani 1 1 d . . . . .
H8A H 0.488503 1.350757 0.086045 0.037 Uiso 1 1 calc R . . . .
H8B H 0.527853 1.328381 0.015328 0.037 Uiso 1 1 calc R . . . .
C9 C 0.6925(6) 1.4499(5) 0.0834(3) 0.0290(14) Uani 1 1 d . . . . .
H9A H 0.672261 1.521921 0.073706 0.035 Uiso 1 1 calc R . . . .
H9B H 0.760104 1.441365 0.056179 0.035 Uiso 1 1 calc R . . . .
C10 C 0.7581(6) 1.4724(5) 0.1555(3) 0.0275(14) Uani 1 1 d . . . . .
H10A H 0.689677 1.477051 0.183102 0.033 Uiso 1 1 calc R . . . .
H10B H 0.784423 1.403159 0.164930 0.033 Uiso 1 1 calc R . . . .
C11 C 0.8849(6) 1.5888(5) 0.1736(3) 0.0293(14) Uani 1 1 d . . . . .
H11A H 0.854967 1.658727 0.175260 0.035 Uiso 1 1 calc R . . . .
H11B H 0.941154 1.593732 0.138605 0.035 Uiso 1 1 calc R . . . .
C12 C 0.9746(7) 1.5989(6) 0.2391(3) 0.0417(18) Uani 1 1 d . . . . .
H12A H 1.010755 1.532771 0.235995 0.050 Uiso 1 1 calc R . . . .
H12B H 1.054367 1.676706 0.246947 0.050 Uiso 1 1 calc R . . . .
C13 C 0.9030(7) 1.5927(6) 0.2965(3) 0.0474(19) Uani 1 1 d . . . . .
H13A H 0.824382 1.514212 0.289286 0.057 Uiso 1 1 calc R . . . .
H13B H 0.865405 1.657976 0.299354 0.057 Uiso 1 1 calc R . . . .
C14 C 0.9959(8) 1.6055(7) 0.3616(3) 0.065(2) Uani 1 1 d . . . . .
H14A H 1.071895 1.685786 0.370239 0.078 Uiso 1 1 calc R . . . .
H14B H 1.036974 1.542633 0.358355 0.078 Uiso 1 1 calc R . . . .
C15 C 0.9169(10) 1.5925(10) 0.4189(4) 0.117(5) Uani 1 1 d . . . . .
H15A H 0.979922 1.601219 0.459710 0.175 Uiso 1 1 calc R . . . .
H15B H 0.877521 1.655577 0.422844 0.175 Uiso 1 1 calc R . . . .
H15C H 0.842613 1.512475 0.410963 0.175 Uiso 1 1 calc R . . . .
C16 C 0.7007(6) 1.1747(5) -0.0134(3) 0.0247(14) Uani 1 1 d . . . . .
C17 C 0.7532(6) 1.0847(5) -0.0258(3) 0.0230(13) Uani 1 1 d . . . . .
C18 C 0.8226(6) 1.0785(5) -0.0780(3) 0.0253(14) Uani 1 1 d . . . . .
C19 C 0.8412(6) 1.1694(5) -0.1196(3) 0.0287(14) Uani 1 1 d . . . . .
H19 H 0.888852 1.168615 -0.155299 0.034 Uiso 1 1 calc R . . . .
C20 C 0.7874(6) 1.2585(5) -0.1061(3) 0.0307(15) Uani 1 1 d . . . . .
H20 H 0.799286 1.318816 -0.133494 0.037 Uiso 1 1 calc R . . . .
C21 C 0.7175(6) 1.2632(5) -0.0547(3) 0.0286(14) Uani 1 1 d . . . . .
H21 H 0.681368 1.325009 -0.047268 0.034 Uiso 1 1 calc R . . . .
C22 C 0.8620(6) 0.9729(5) -0.0807(3) 0.0239(13) Uani 1 1 d . . . . .
C23 C 0.8658(6) 0.8045(5) -0.0487(3) 0.0229(13) Uani 1 1 d . . . . .
C24 C 0.8526(6) 0.7054(5) -0.0174(3) 0.0268(14) Uani 1 1 d . . . . .
H24 H 0.804751 0.691925 0.018501 0.032 Uiso 1 1 calc R . . . .
C25 C 0.9123(6) 0.6271(5) -0.0409(3) 0.0316(15) Uani 1 1 d . . . . .
H25 H 0.906121 0.558420 -0.020428 0.038 Uiso 1 1 calc R . . . .
C26 C 0.9816(6) 0.6463(5) -0.0939(3) 0.0318(15) Uani 1 1 d . . . . .
H26 H 1.020529 0.589677 -0.108609 0.038 Uiso 1 1 calc R . . . .
C27 C 0.9958(6) 0.7449(5) -0.1258(3) 0.0258(14) Uani 1 1 d . . . . .
H27 H 1.043203 0.757605 -0.161827 0.031 Uiso 1 1 calc R . . . .
C28 C 0.9357(6) 0.8249(5) -0.1015(3) 0.0238(13) Uani 1 1 d . . . . .
C29 C 1.0081(6) 0.9936(5) -0.1691(3) 0.0283(15) Uani 1 1 d . . . . .
H29A H 1.086703 0.967779 -0.172981 0.034 Uiso 1 1 calc R . . . .
H29B H 1.045817 1.082145 -0.153269 0.034 Uiso 1 1 calc R . . . .
C30 C 0.9196(6) 0.9679(5) -0.2363(3) 0.0316(15) Uani 1 1 d . . . . .
H30A H 0.838069 0.989650 -0.232452 0.038 Uiso 1 1 calc R . . . .
H30B H 0.886563 0.880240 -0.253769 0.038 Uiso 1 1 calc R . . . .
C31 C 1.0007(7) 1.0401(6) -0.2834(3) 0.0438(18) Uani 1 1 d . . . . .
H31A H 1.035457 1.127305 -0.264500 0.053 Uiso 1 1 calc R . . . .
H31B H 1.081714 1.017415 -0.286621 0.053 Uiso 1 1 calc R . . . .
C32 C 0.9209(8) 1.0227(6) -0.3524(3) 0.0467(19) Uani 1 1 d . . . . .
H32A H 0.850677 1.060014 -0.351238 0.056 Uiso 0.5 1 calc R . P A 1
H32B H 0.872833 0.935042 -0.369504 0.056 Uiso 0.5 1 calc R . P A 1
H32C H 0.913203 0.943404 -0.375962 0.056 Uiso 0.5 1 calc R . P B 2
H32D H 0.976808 1.085946 -0.375239 0.056 Uiso 0.5 1 calc R . P B 2
C33 C 1.0231(16) 1.0834(14) -0.3991(6) 0.057(4) Uani 0.5 1 d . . P C 1
H33A H 1.078824 1.168740 -0.379301 0.068 Uiso 0.5 1 calc R . P C 1
H33B H 1.086781 1.039989 -0.404116 0.068 Uiso 0.5 1 calc R . P C 1
C34 C 0.941(2) 1.0793(15) -0.4682(7) 0.079(6) Uani 0.5 1 d . . P C 1
H34A H 0.868084 1.111630 -0.462543 0.095 Uiso 0.5 1 calc R . P C 1
H34B H 1.004368 1.131577 -0.493540 0.095 Uiso 0.5 1 calc R . P C 1
C35 C 0.8778(19) 0.9533(16) -0.5055(7) 0.079(6) Uani 0.5 1 d . . P C 1
H35A H 0.815058 0.900342 -0.480178 0.095 Uiso 0.5 1 calc R . P C 1
H35B H 0.950592 0.921049 -0.512123 0.095 Uiso 0.5 1 calc R . P C 1
C36 C 0.7954(18) 0.9535(16) -0.5734(7) 0.082(6) Uani 0.5 1 d . . P C 1
H36A H 0.759507 0.871708 -0.599167 0.123 Uiso 0.5 1 calc GR . P C 1
H36B H 0.856567 1.009977 -0.597119 0.123 Uiso 0.5 1 calc GR . P C 1
H36C H 0.718635 0.978957 -0.566617 0.123 Uiso 0.5 1 calc GR . P C 1
C37 C 0.6666(5) 0.8124(5) 0.0839(3) 0.0201(13) Uani 1 1 d . . . . .
C38 C 0.6233(6) 0.7443(6) 0.1141(3) 0.0297(15) Uani 1 1 d . . . . .
C39 C 0.5595(6) 0.6608(6) 0.1601(3) 0.0332(15) Uani 1 1 d . . . . .
C40 C 0.4403(6) 0.5574(5) 0.1399(3) 0.0316(15) Uani 1 1 d . . . . .
H40 H 0.399187 0.534999 0.094788 0.038 Uiso 1 1 calc R . . . .
C41 C 0.3808(6) 0.4865(6) 0.1847(3) 0.0342(16) Uani 1 1 d . . . . .
H41 H 0.297632 0.418182 0.169975 0.041 Uiso 1 1 calc R . . . .
C42 C 0.4409(6) 0.5138(6) 0.2511(3) 0.0330(15) Uani 1 1 d . . . . .
C43 C 0.5615(7) 0.6149(6) 0.2702(3) 0.0405(17) Uani 1 1 d . . . . .
H43 H 0.606558 0.633562 0.314768 0.049 Uiso 1 1 calc R . . . .
C44 C 0.6180(6) 0.6889(6) 0.2270(3) 0.0380(17) Uani 1 1 d . . . . .
H44 H 0.697777 0.760031 0.242586 0.046 Uiso 1 1 calc R . . . .
C45 C 0.3784(7) 0.4401(5) 0.2997(3) 0.0355(16) Uani 1 1 d . . . . .
C46 C 0.4587(7) 0.4229(6) 0.3537(3) 0.0369(16) Uani 1 1 d . . . . .
H46 H 0.555979 0.450652 0.357349 0.044 Uiso 1 1 calc R . . . .
C47 C 0.3961(7) 0.3653(6) 0.4021(3) 0.0401(17) Uani 1 1 d . . . . .
C48 C 0.1811(7) 0.3364(6) 0.3463(3) 0.0395(17) Uani 1 1 d . . . . .
C49 C 0.2362(7) 0.3936(5) 0.2957(3) 0.0370(16) Uani 1 1 d . . . . .
H49 H 0.177482 0.400744 0.259079 0.044 Uiso 1 1 calc R . . . .
C50 C 0.4792(8) 0.3510(6) 0.4611(3) 0.0458(18) Uani 1 1 d . . . . .
C51 C 0.6908(10) 0.3888(8) 0.5202(4) 0.083(3) Uani 1 1 d . . . . .
H51 H 0.788085 0.423928 0.524269 0.100 Uiso 1 1 calc R . . . .
C52 C 0.6399(13) 0.3359(9) 0.5714(5) 0.086(3) Uani 1 1 d . . . . .
H52 H 0.699133 0.331065 0.608601 0.103 Uiso 1 1 calc R . . . .
C53 C 0.4984(13) 0.2899(9) 0.5664(4) 0.089(3) Uani 1 1 d . . . . .
H53 H 0.457733 0.252995 0.600786 0.106 Uiso 1 1 calc R . . . .
C54 C 0.4149(10) 0.2982(8) 0.5102(4) 0.073(3) Uani 1 1 d . . . . .
H54 H 0.317456 0.268532 0.505961 0.087 Uiso 1 1 calc R . . . .
C55 C 0.0305(7) 0.2911(6) 0.3465(3) 0.0449(19) Uani 1 1 d . . . . .
C56 C -0.1879(8) 0.2465(7) 0.2906(4) 0.058(2) Uani 1 1 d . . . . .
H56 H -0.247825 0.237840 0.250613 0.070 Uiso 1 1 calc R . . . .
C57 C -0.2453(8) 0.2217(9) 0.3457(4) 0.090(4) Uani 1 1 d . . . . .
H57 H -0.341726 0.198500 0.344286 0.108 Uiso 1 1 calc R . . . .
C58 C -0.1583(10) 0.2317(9) 0.4027(5) 0.097(3) Uani 1 1 d . U . . .
H58 H -0.194322 0.215236 0.441729 0.116 Uiso 1 1 calc R . . . .
C59 C -0.0164(9) 0.2660(8) 0.4037(4) 0.076(3) Uani 1 1 d . U . . .
H59 H 0.044975 0.271724 0.442580 0.091 Uiso 1 1 calc R . . . .
N1 N 0.6309(5) 1.0606(4) 0.0730(2) 0.0248(11) Uani 1 1 d . . . . .
N2 N 0.5787(5) 1.2271(4) 0.0783(2) 0.0271(12) Uani 1 1 d . . . . .
N3 N 0.8200(5) 0.8989(4) -0.0364(2) 0.0232(11) Uani 1 1 d . . . . .
N4 N 0.9331(5) 0.9321(4) -0.1206(2) 0.0240(11) Uani 1 1 d . . . . .
N5 N 0.6156(7) 0.3951(6) 0.4653(3) 0.064(2) Uani 1 1 d . . . . .
N6 N 0.2591(6) 0.3216(5) 0.3989(3) 0.0432(15) Uani 1 1 d . . . . .
N7 N -0.0529(6) 0.2820(5) 0.2899(3) 0.0485(16) Uani 1 1 d . . . . .
C34' C 0.7167(15) 1.0341(14) -0.4321(7) 0.056(4) Uani 0.5 1 d . . P C 2
H34C H 0.769351 1.115505 -0.441491 0.067 Uiso 0.5 1 calc R . P C 2
H34D H 0.735282 0.973900 -0.462097 0.067 Uiso 0.5 1 calc R . P C 2
C33' C 0.7714(16) 1.0267(15) -0.3600(7) 0.059(4) Uani 0.5 1 d . . P C 2
H33C H 0.707885 0.953039 -0.346952 0.071 Uiso 0.5 1 calc R . P C 2
H33D H 0.773346 1.098046 -0.330324 0.071 Uiso 0.5 1 calc R . P C 2
C35' C 0.5670(17) 1.0123(18) -0.4469(9) 0.077(6) Uani 0.5 1 d . . P C 2
H35C H 0.546314 1.069185 -0.415497 0.093 Uiso 0.5 1 calc R . P C 2
H35D H 0.513059 0.928775 -0.440875 0.093 Uiso 0.5 1 calc R . P C 2
C36' C 0.522(2) 1.0294(17) -0.5184(10) 0.075(6) Uani 0.5 1 d . . P C 2
H36D H 0.566797 1.114527 -0.523055 0.112 Uiso 0.5 1 calc GR . P C 2
H36E H 0.421580 1.006610 -0.527667 0.112 Uiso 0.5 1 calc GR . P C 2
H36F H 0.548654 0.977949 -0.549508 0.112 Uiso 0.5 1 calc GR . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
C17 Pt1 C37 177.0(2) . . ?
C17 Pt1 N1 79.7(2) . . ?
C17 Pt1 N3 79.3(2) . . ?
N1 Pt1 C37 99.03(19) . . ?
N1 Pt1 N3 158.90(17) . . ?
N3 Pt1 C37 102.07(19) . . ?
C2 C1 C6 120.6(5) . . ?
N1 C1 C2 130.9(6) . . ?
N1 C1 C6 108.4(5) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 C1 116.7(6) . . ?
C3 C2 H2 121.6 . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.6(6) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117.1(6) . . ?
C6 C5 H5 121.4 . . ?
C5 C6 C1 121.8(6) . . ?
N2 C6 C1 106.4(5) . . ?
N2 C6 C5 131.8(6) . . ?
N1 C7 C16 117.1(5) . . ?
N1 C7 N2 111.3(5) . . ?
N2 C7 C16 131.4(6) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
N2 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
N2 C8 C9 112.7(5) . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C8 C9 C10 114.6(5) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.1(5) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C10 C11 C12 113.9(5) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.7(6) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.9 . . ?
C12 C13 C14 113.6(6) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C13 C14 C15 112.0(7) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C7 109.7(5) . . ?
C17 C16 C21 119.3(5) . . ?
C21 C16 C7 131.0(6) . . ?
C16 C17 Pt1 118.9(4) . . ?
C16 C17 C18 122.2(5) . . ?
C18 C17 Pt1 118.8(4) . . ?
C17 C18 C19 118.6(5) . . ?
C17 C18 C22 110.4(5) . . ?
C19 C18 C22 131.0(5) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 C18 118.1(5) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 118.5 . . ?
C21 C20 C19 122.9(6) . . ?
C21 C20 H20 118.5 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 118.9(6) . . ?
C20 C21 H21 120.5 . . ?
N3 C22 C18 116.4(5) . . ?
N4 C22 C18 131.8(5) . . ?
N4 C22 N3 111.7(5) . . ?
C24 C23 C28 122.0(5) . . ?
N3 C23 C24 130.5(5) . . ?
N3 C23 C28 107.5(5) . . ?
C23 C24 H24 121.6 . . ?
C25 C24 C23 116.7(5) . . ?
C25 C24 H24 121.6 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.7(6) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.5(6) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 H27 122.1 . . ?
C26 C27 C28 115.8(5) . . ?
C28 C27 H27 122.1 . . ?
C23 C28 C27 121.4(5) . . ?
N4 C28 C23 107.8(5) . . ?
N4 C28 C27 130.8(5) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
N4 C29 H29A 108.9 . . ?
N4 C29 H29B 108.9 . . ?
N4 C29 C30 113.2(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 C31 110.8(5) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 C30 115.3(5) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C31 C32 H32C 107.7 . . ?
C31 C32 H32D 107.7 . . ?
C31 C32 C33 109.8(7) . . ?
C31 C32 C33' 118.3(7) . . ?
H32A C32 H32B 108.2 . . ?
H32C C32 H32D 107.1 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C33' C32 H32C 107.7 . . ?
C33' C32 H32D 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 C32 110.5(12) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.5(14) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
C34 C35 C36 109.6(15) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Pt1 168.6(5) . . ?
C37 C38 C39 173.6(7) . . ?
C40 C39 C38 123.0(6) . . ?
C40 C39 C44 117.4(6) . . ?
C44 C39 C38 119.5(6) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.1(6) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(6) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C45 122.0(6) . . ?
C43 C42 C41 117.2(6) . . ?
C43 C42 C45 120.7(6) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 C42 122.1(6) . . ?
C44 C43 H43 118.9 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.9(6) . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C42 121.9(6) . . ?
C49 C45 C42 120.4(6) . . ?
C49 C45 C46 117.6(6) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.9(6) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C50 120.8(7) . . ?
N6 C47 C46 122.8(6) . . ?
N6 C47 C50 116.4(6) . . ?
C49 C48 C55 121.5(6) . . ?
N6 C48 C49 123.1(6) . . ?
N6 C48 C55 115.4(6) . . ?
C45 C49 C48 119.1(6) . . ?
C45 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C54 C50 C47 119.8(8) . . ?
N5 C50 C47 117.1(7) . . ?
N5 C50 C54 123.0(7) . . ?
C52 C51 H51 117.2 . . ?
N5 C51 H51 117.2 . . ?
N5 C51 C52 125.6(10) . . ?
C51 C52 H52 121.6 . . ?
C51 C52 C53 116.8(9) . . ?
C53 C52 H52 121.6 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.5(9) . . ?
C54 C53 H53 120.2 . . ?
C50 C54 C53 117.9(9) . . ?
C50 C54 H54 121.0 . . ?
C53 C54 H54 121.0 . . ?
C59 C55 C48 119.5(7) . . ?
N7 C55 C48 117.1(6) . . ?
N7 C55 C59 123.3(7) . . ?
C57 C56 H56 118.0 . . ?
N7 C56 H56 118.0 . . ?
N7 C56 C57 123.9(7) . . ?
C56 C57 H57 121.2 . . ?
C58 C57 C56 117.6(8) . . ?
C58 C57 H57 121.2 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.2(9) . . ?
C59 C58 H58 119.9 . . ?
C55 C59 C58 117.6(8) . . ?
C55 C59 H59 121.2 . . ?
C58 C59 H59 121.2 . . ?
C1 N1 Pt1 139.2(4) . . ?
C7 N1 Pt1 114.4(4) . . ?
C7 N1 C1 106.4(5) . . ?
C6 N2 C8 124.1(5) . . ?
C7 N2 C6 107.5(5) . . ?
C7 N2 C8 128.4(5) . . ?
C22 N3 Pt1 115.0(4) . . ?
C22 N3 C23 106.6(5) . . ?
C23 N3 Pt1 138.4(4) . . ?
C22 N4 C28 106.4(5) . . ?
C22 N4 C29 127.7(5) . . ?
C28 N4 C29 125.5(5) . . ?
C51 N5 C50 117.1(8) . . ?
C47 N6 C48 117.6(6) . . ?
C56 N7 C55 117.4(6) . . ?
H34C C34' H34D 107.5 . . ?
C33' C34' H34C 108.5 . . ?
C33' C34' H34D 108.5 . . ?
C35' C34' H34C 108.5 . . ?
C35' C34' H34D 108.5 . . ?
C35' C34' C33' 114.9(14) . . ?
C32 C33' H33C 109.3 . . ?
C32 C33' H33D 109.3 . . ?
C34' C33' C32 111.5(10) . . ?
C34' C33' H33C 109.3 . . ?
C34' C33' H33D 109.3 . . ?
H33C C33' H33D 108.0 . . ?
C34' C35' H35C 109.2 . . ?
C34' C35' H35D 109.2 . . ?
C34' C35' C36' 112.0(14) . . ?
H35C C35' H35D 107.9 . . ?
C36' C35' H35C 109.2 . . ?
C36' C35' H35D 109.2 . . ?
C35' C36' H36D 109.5 . . ?
C35' C36' H36E 109.5 . . ?
C35' C36' H36F 109.5 . . ?
H36D C36' H36E 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C17 1.970(6) . ?
Pt1 C37 2.115(6) . ?
Pt1 N1 2.019(5) . ?
Pt1 N3 2.027(5) . ?
C1 C2 1.400(8) . ?
C1 C6 1.406(8) . ?
C1 N1 1.386(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(8) . ?
C6 N2 1.388(7) . ?
C7 C16 1.468(8) . ?
C7 N1 1.352(7) . ?
C7 N2 1.356(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(7) . ?
C8 N2 1.469(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.524(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.523(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.488(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.526(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.532(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.387(8) . ?
C16 C21 1.410(7) . ?
C17 C18 1.393(8) . ?
C18 C19 1.436(7) . ?
C18 C22 1.458(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(8) . ?
C21 H21 0.9500 . ?
C22 N3 1.355(7) . ?
C22 N4 1.348(7) . ?
C23 C24 1.386(7) . ?
C23 C28 1.396(7) . ?
C23 N3 1.385(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.404(8) . ?
C28 N4 1.389(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.514(8) . ?
C29 N4 1.462(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.522(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.522(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 C33 1.583(14) . ?
C32 C33' 1.581(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.56(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.49(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.56(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.088(7) . ?
C38 C39 1.504(9) . ?
C39 C40 1.394(8) . ?
C39 C44 1.402(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(8) . ?
C42 C43 1.385(8) . ?
C42 C45 1.479(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(8) . ?
C45 C49 1.390(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(8) . ?
C47 C50 1.477(9) . ?
C47 N6 1.341(8) . ?
C48 C49 1.394(8) . ?
C48 C55 1.486(9) . ?
C48 N6 1.349(8) . ?
C49 H49 0.9500 . ?
C50 C54 1.384(10) . ?
C50 N5 1.333(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.369(12) . ?
C51 N5 1.329(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.406(11) . ?
C54 H54 0.9500 . ?
C55 C59 1.369(9) . ?
C55 N7 1.346(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(10) . ?
C56 N7 1.336(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.369(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.401(11) . ?
C59 H59 0.9500 . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C34' C33' 1.559(18) . ?
C34' C35' 1.49(2) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C35' C36' 1.56(2) . ?
C35' H36E 0.60(3) 2_674 ?
C36' H36D 0.9800 . ?
C36' H36E 1.26(4) 2_674 ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
