# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2016470'
loop_
_audit_author_name
_audit_author_address
'So Yokomori'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-09-30 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_audit_creation_date             2020-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        monoclinic
_chemical_formula_moiety         
'C14 H12 O2 S4 Zn, 2(C24 H20 P), C H4 O, C1 H3 O1'
_chemical_formula_sum            'C64 H59.35 O4 P2 S4 Zn'
_chemical_formula_weight         1148.01
_chemical_melting_point          ?
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   22.5655(28)
_cell_length_b                   12.3629(15)
_cell_length_c                   22.0108(29)
_cell_angle_alpha                90.0000(0)
_cell_angle_beta                 111.7447(15)
_cell_angle_gamma                90.0000(0)
_cell_volume                     5703.6(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13601
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      3.0109
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2397
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43269
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         3.011
_diffrn_ambient_temperature      200.35
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10145
_reflns_number_total             13009
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         13009
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.096
_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)+(0.0703P)²+2.4317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H63A,H63B,H63C} of C63, {H13A,H13B,H13C} of C13, {H14A,
  H14B,H14C} of C14, All O(H) groups
 At 1.5 times of:
  {H65A,H65B,H65C} of C65A, {H65D,H65E,H65F} of C65B
2. Restrained distances
 C65A-O4
 1.43 with sigma of 0.01
 C65B-O5
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C65A \\sim O4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C65B \\sim O5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65A) \\sim Ueq, Uanis(C65B) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O5)=Sof(C65B)=Sof(H65D)=Sof(H65E)=Sof(H65F)=1-FVAR(1)
 Sof(O4)=Sof(C65A)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
5.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C63(H63A,H63B,H63C), C65A(H65A,H65B,
 H65C), C65B(H65D,H65E,H65F)
5.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.75556(2) 1.15917(3) 0.75134(2) 0.04063(10) Uani 1 1 d . . . . .
S1 S 0.75044(4) 0.98213(6) 0.78580(4) 0.04526(17) Uani 1 1 d . . . . .
S2 S 0.64500(4) 1.17189(6) 0.70211(4) 0.04787(18) Uani 1 1 d . . . . .
S3 S 0.81252(3) 1.29012(6) 0.82711(3) 0.04469(17) Uani 1 1 d . . . . .
S4 S 0.81364(4) 1.19073(6) 0.68573(4) 0.04725(18) Uani 1 1 d . . . . .
P1 P 0.60353(3) 0.70411(5) 0.52435(3) 0.03481(15) Uani 1 1 d . . . . .
P2 P 0.87927(3) 0.60950(6) 0.56668(3) 0.03916(16) Uani 1 1 d . . . . .
O1 O 0.55799(15) 0.7229(2) 0.71744(14) 0.0855(9) Uani 1 1 d . . . . .
O2 O 1.02054(12) 1.4748(2) 0.85631(13) 0.0727(7) Uani 1 1 d . . . . .
O3 O 0.92326(15) 0.2379(4) 0.47369(16) 0.1059(11) Uani 1 1 d . . . . .
H3 H 0.897539 0.231683 0.434864 0.127 Uiso 1 1 calc GR . . . .
C1 C 0.66886(14) 0.9562(2) 0.74373(13) 0.0410(6) Uani 1 1 d . . . . .
C2 C 0.64649(16) 0.8505(2) 0.74643(14) 0.0489(7) Uani 1 1 d . . . . .
H2 H 0.675692 0.796650 0.770707 0.059 Uiso 1 1 calc R . . . .
C3 C 0.58286(17) 0.8235(3) 0.71446(15) 0.0553(8) Uani 1 1 d . . . . .
C4 C 0.54016(16) 0.8995(3) 0.67722(16) 0.0574(8) Uani 1 1 d . . . . .
H4 H 0.496801 0.880679 0.653974 0.069 Uiso 1 1 calc R . . . .
C5 C 0.56139(14) 1.0037(3) 0.67418(15) 0.0491(7) Uani 1 1 d . . . . .
H5 H 0.531771 1.055852 0.648444 0.059 Uiso 1 1 calc R . . . .
C6 C 0.62481(13) 1.0352(2) 0.70757(13) 0.0413(6) Uani 1 1 d . . . . .
C7 C 0.87340(13) 1.3190(2) 0.79669(14) 0.0404(6) Uani 1 1 d . . . . .
C8 C 0.92410(14) 1.3841(2) 0.83455(15) 0.0469(6) Uani 1 1 d . . . . .
H8 H 0.924463 1.411838 0.874927 0.056 Uiso 1 1 calc R . . . .
C9 C 0.97383(14) 1.4091(2) 0.81466(17) 0.0526(7) Uani 1 1 d . . . . .
C10 C 0.97502(15) 1.3689(2) 0.75668(17) 0.0538(8) Uani 1 1 d . . . . .
H10 H 1.009500 1.384731 0.743212 0.065 Uiso 1 1 calc R . . . .
C11 C 0.92467(15) 1.3048(2) 0.71862(16) 0.0502(7) Uani 1 1 d . . . . .
H11 H 0.924863 1.278261 0.678191 0.060 Uiso 1 1 calc R . . . .
C12 C 0.87337(13) 1.2772(2) 0.73698(14) 0.0416(6) Uani 1 1 d . . . . .
C13 C 0.5912(3) 0.6564(4) 0.7690(3) 0.0994(16) Uani 1 1 d . . . . .
H13A H 0.605017 0.697984 0.809820 0.119 Uiso 1 1 calc GR . . . .
H13B H 0.628700 0.627125 0.762302 0.119 Uiso 1 1 calc GR . . . .
H13C H 0.563638 0.596825 0.771625 0.119 Uiso 1 1 calc GR . . . .
C14 C 1.06649(18) 1.5187(3) 0.8322(2) 0.0753(11) Uani 1 1 d . . . . .
H14A H 1.044610 1.563104 0.793453 0.090 Uiso 1 1 calc GR . . . .
H14B H 1.089088 1.459440 0.820454 0.090 Uiso 1 1 calc GR . . . .
H14C H 1.097156 1.563390 0.866160 0.090 Uiso 1 1 calc GR . . . .
C15 C 0.64087(12) 0.6078(2) 0.58797(12) 0.0369(5) Uani 1 1 d . . . . .
C16 C 0.69017(14) 0.6364(2) 0.64547(14) 0.0447(6) Uani 1 1 d . . . . .
H16 H 0.705188 0.708847 0.652416 0.054 Uiso 1 1 calc R . . . .
C17 C 0.71730(15) 0.5581(3) 0.69270(15) 0.0544(7) Uani 1 1 d . . . . .
H17 H 0.751449 0.577003 0.731995 0.065 Uiso 1 1 calc R . . . .
C18 C 0.69516(16) 0.4529(3) 0.68317(16) 0.0543(8) Uani 1 1 d . . . . .
H18 H 0.713985 0.399850 0.715910 0.065 Uiso 1 1 calc R . . . .
C19 C 0.64580(16) 0.4248(2) 0.62621(16) 0.0526(7) Uani 1 1 d . . . . .
H19 H 0.630476 0.352461 0.619868 0.063 Uiso 1 1 calc R . . . .
C20 C 0.61860(15) 0.5012(2) 0.57846(15) 0.0469(6) Uani 1 1 d . . . . .
H20 H 0.584745 0.481546 0.539108 0.056 Uiso 1 1 calc R . . . .
C21 C 0.52909(12) 0.7495(2) 0.52667(12) 0.0367(5) Uani 1 1 d . . . . .
C22 C 0.49600(14) 0.6901(2) 0.55735(14) 0.0429(6) Uani 1 1 d . . . . .
H22 H 0.514784 0.627404 0.581906 0.052 Uiso 1 1 calc R . . . .
C23 C 0.43584(15) 0.7222(2) 0.55209(16) 0.0521(7) Uani 1 1 d . . . . .
H23 H 0.413473 0.682777 0.573896 0.063 Uiso 1 1 calc R . . . .
C24 C 0.40800(15) 0.8122(3) 0.51493(17) 0.0555(8) Uani 1 1 d . . . . .
H24 H 0.366039 0.833121 0.510341 0.067 Uiso 1 1 calc R . . . .
C25 C 0.44086(15) 0.8717(3) 0.48456(17) 0.0537(7) Uani 1 1 d . . . . .
H25 H 0.421577 0.933403 0.459195 0.064 Uiso 1 1 calc R . . . .
C26 C 0.50161(14) 0.8415(2) 0.49110(15) 0.0468(7) Uani 1 1 d . . . . .
H26 H 0.524779 0.883546 0.471301 0.056 Uiso 1 1 calc R . . . .
C27 C 0.58736(13) 0.6366(2) 0.44777(13) 0.0385(6) Uani 1 1 d . . . . .
C28 C 0.52728(15) 0.6411(3) 0.39865(15) 0.0538(7) Uani 1 1 d . . . . .
H28 H 0.494469 0.683347 0.404220 0.065 Uiso 1 1 calc R . . . .
C29 C 0.51564(17) 0.5838(4) 0.34165(16) 0.0691(10) Uani 1 1 d . . . . .
H29 H 0.474438 0.586205 0.308065 0.083 Uiso 1 1 calc R . . . .
C30 C 0.56270(18) 0.5233(3) 0.33282(16) 0.0640(9) Uani 1 1 d . . . . .
H30 H 0.553717 0.483134 0.293625 0.077 Uiso 1 1 calc R . . . .
C31 C 0.62284(17) 0.5206(3) 0.38047(15) 0.0550(8) Uani 1 1 d . . . . .
H31 H 0.655670 0.480413 0.373546 0.066 Uiso 1 1 calc R . . . .
C32 C 0.63566(14) 0.5761(2) 0.43826(14) 0.0462(6) Uani 1 1 d . . . . .
H32 H 0.677051 0.573201 0.471489 0.055 Uiso 1 1 calc R . . . .
C33 C 0.65328(12) 0.8210(2) 0.53185(12) 0.0369(5) Uani 1 1 d . . . . .
C34 C 0.68121(14) 0.8425(2) 0.48643(14) 0.0462(6) Uani 1 1 d . . . . .
H34 H 0.673913 0.795903 0.450055 0.055 Uiso 1 1 calc R . . . .
C35 C 0.72006(15) 0.9333(2) 0.49502(15) 0.0519(7) Uani 1 1 d . . . . .
H35 H 0.739191 0.948960 0.464154 0.062 Uiso 1 1 calc R . . . .
C36 C 0.73092(14) 1.0007(2) 0.54806(16) 0.0493(7) Uani 1 1 d . . . . .
H36 H 0.758117 1.061715 0.554059 0.059 Uiso 1 1 calc R . . . .
C37 C 0.70213(13) 0.9794(2) 0.59265(14) 0.0444(6) Uani 1 1 d . . . . .
H37 H 0.709241 1.026443 0.628814 0.053 Uiso 1 1 calc R . . . .
C38 C 0.66329(13) 0.8904(2) 0.58460(13) 0.0414(6) Uani 1 1 d . . . . .
H38 H 0.643354 0.876292 0.614972 0.050 Uiso 1 1 calc R . . . .
C39 C 0.87033(13) 0.6672(2) 0.63765(13) 0.0406(6) Uani 1 1 d . . . . .
C40 C 0.89511(15) 0.6123(2) 0.69684(15) 0.0516(7) Uani 1 1 d . . . . .
H40 H 0.917426 0.546158 0.699646 0.062 Uiso 1 1 calc R . . . .
C41 C 0.88724(17) 0.6540(3) 0.75164(15) 0.0551(8) Uani 1 1 d . . . . .
H41 H 0.904448 0.616789 0.792188 0.066 Uiso 1 1 calc R . . . .
C42 C 0.85438(15) 0.7498(3) 0.74758(15) 0.0513(7) Uani 1 1 d . . . . .
H42 H 0.848612 0.777773 0.785222 0.062 Uiso 1 1 calc R . . . .
C43 C 0.83005(14) 0.8048(2) 0.68928(15) 0.0484(7) Uani 1 1 d . . . . .
H43 H 0.807884 0.870917 0.686913 0.058 Uiso 1 1 calc R . . . .
C44 C 0.83766(13) 0.7641(2) 0.63369(14) 0.0444(6) Uani 1 1 d . . . . .
H44 H 0.820729 0.802157 0.593397 0.053 Uiso 1 1 calc R . . . .
C45 C 0.82168(12) 0.5042(2) 0.53289(13) 0.0389(6) Uani 1 1 d . . . . .
C46 C 0.79339(13) 0.4528(2) 0.57139(13) 0.0430(6) Uani 1 1 d . . . . .
H46 H 0.800850 0.478379 0.614294 0.052 Uiso 1 1 calc R . . . .
C47 C 0.75431(15) 0.3641(2) 0.54703(15) 0.0492(7) Uani 1 1 d . . . . .
H47 H 0.735190 0.328533 0.573413 0.059 Uiso 1 1 calc R . . . .
C48 C 0.74306(15) 0.3273(2) 0.48473(16) 0.0510(7) Uani 1 1 d . . . . .
H48 H 0.716069 0.266570 0.468339 0.061 Uiso 1 1 calc R . . . .
C49 C 0.77067(14) 0.3780(3) 0.44579(15) 0.0491(7) Uani 1 1 d . . . . .
H49 H 0.762437 0.352374 0.402726 0.059 Uiso 1 1 calc R . . . .
C50 C 0.81030(14) 0.4660(2) 0.46968(14) 0.0462(6) Uani 1 1 d . . . . .
H50 H 0.829774 0.500464 0.443250 0.055 Uiso 1 1 calc R . . . .
C51 C 0.86941(14) 0.7143(2) 0.50659(14) 0.0435(6) Uani 1 1 d . . . . .
C52 C 0.81363(15) 0.7236(3) 0.45133(16) 0.0550(8) Uani 1 1 d . . . . .
H52 H 0.779878 0.673282 0.443951 0.066 Uiso 1 1 calc R . . . .
C53 C 0.80766(18) 0.8066(3) 0.40730(17) 0.0640(9) Uani 1 1 d . . . . .
H53 H 0.769592 0.813194 0.369713 0.077 Uiso 1 1 calc R . . . .
C54 C 0.85621(19) 0.8792(3) 0.41745(18) 0.0637(9) Uani 1 1 d . . . . .
H54 H 0.851737 0.935868 0.386891 0.076 Uiso 1 1 calc R . . . .
C55 C 0.9112(2) 0.8704(3) 0.4716(2) 0.0691(10) Uani 1 1 d . . . . .
H55 H 0.944584 0.921375 0.478692 0.083 Uiso 1 1 calc R . . . .
C56 C 0.91838(17) 0.7867(3) 0.51640(18) 0.0601(8) Uani 1 1 d . . . . .
H56 H 0.956892 0.779850 0.553455 0.072 Uiso 1 1 calc R . . . .
C57 C 0.95761(13) 0.5510(2) 0.59133(13) 0.0410(6) Uani 1 1 d . . . . .
C58 C 0.96553(14) 0.4535(2) 0.56356(15) 0.0489(7) Uani 1 1 d . . . . .
H58 H 0.929793 0.418063 0.532418 0.059 Uiso 1 1 calc R . . . .
C59 C 1.02575(15) 0.4085(3) 0.58159(16) 0.0558(8) Uani 1 1 d . . . . .
H59 H 1.031339 0.341873 0.562903 0.067 Uiso 1 1 calc R . . . .
C60 C 1.07774(14) 0.4601(2) 0.62661(16) 0.0504(7) Uani 1 1 d . . . . .
H60 H 1.119111 0.429613 0.638263 0.060 Uiso 1 1 calc R . . . .
C61 C 1.06972(15) 0.5561(2) 0.65476(17) 0.0550(8) Uani 1 1 d . . . . .
H61 H 1.105511 0.590731 0.686301 0.066 Uiso 1 1 calc R . . . .
C62 C 1.00979(14) 0.6019(2) 0.63723(16) 0.0514(7) Uani 1 1 d . . . . .
H62 H 1.004402 0.667990 0.656568 0.062 Uiso 1 1 calc R . . . .
C63 C 0.9020(3) 0.1758(4) 0.5147(3) 0.1025(16) Uani 1 1 d . . . . .
H63A H 0.885655 0.223637 0.540435 0.123 Uiso 1 1 calc GR . . . .
H63B H 0.937520 0.132924 0.544290 0.123 Uiso 1 1 calc GR . . . .
H63C H 0.867874 0.127229 0.488214 0.123 Uiso 1 1 calc GR . . . .
O4 O 0.2840(6) 0.9593(9) 0.6467(5) 0.107(4) Uani 0.329(8) 1 d D U P A 1
C65A C 0.3401(8) 0.8941(16) 0.6617(9) 0.091(5) Uani 0.329(8) 1 d D U P A 1
H65A H 0.328083 0.821896 0.642659 0.136 Uiso 0.329(8) 1 calc GR . P A 1
H65B H 0.361460 0.887818 0.709234 0.136 Uiso 0.329(8) 1 calc GR . P A 1
H65C H 0.369096 0.927825 0.643371 0.136 Uiso 0.329(8) 1 calc GR . P A 1
O5 O 0.3694(4) 0.7631(5) 0.6649(3) 0.138(3) Uani 0.671(8) 1 d D U P A 2
C65B C 0.3497(9) 0.8747(10) 0.6614(10) 0.169(5) Uani 0.671(8) 1 d D U P A 2
H65D H 0.364631 0.913912 0.631032 0.253 Uiso 0.671(8) 1 calc GR . P A 2
H65E H 0.368050 0.907570 0.704877 0.253 Uiso 0.671(8) 1 calc GR . P A 2
H65F H 0.303053 0.878426 0.645732 0.253 Uiso 0.671(8) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zn1 S1 2.3332(8) . ?
Zn1 S2 2.3282(8) . ?
Zn1 S3 2.3380(8) . ?
Zn1 S4 2.3147(8) . ?
S1 C1 1.757(3) . ?
S2 C6 1.766(3) . ?
S3 C7 1.773(3) . ?
S4 C12 1.762(3) . ?
P1 C15 1.793(3) . ?
P1 C21 1.790(3) . ?
P1 C27 1.793(3) . ?
P1 C33 1.800(3) . ?
P2 C39 1.795(3) . ?
P2 C45 1.794(3) . ?
P2 C51 1.805(3) . ?
P2 C57 1.798(3) . ?
O1 C3 1.376(4) . ?
O1 C13 1.377(5) . ?
O2 C9 1.377(4) . ?
O2 C14 1.435(4) . ?
O3 H3 0.8400 . ?
O3 C63 1.399(6) . ?
C1 C2 1.410(4) . ?
C1 C6 1.410(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(5) . ?
C3 C4 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.412(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(4) . ?
C9 C10 1.379(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.386(4) . ?
C15 C20 1.398(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(4) . ?
C21 C26 1.390(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(4) . ?
C27 C32 1.400(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.370(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(4) . ?
C33 C38 1.393(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(4) . ?
C39 C44 1.393(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(4) . ?
C45 C50 1.400(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(4) . ?
C51 C56 1.376(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.370(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.396(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.393(4) . ?
C57 C62 1.386(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.383(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.380(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.381(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(4) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O4 C65A 1.433(10) . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
O5 C65B 1.443(9) . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?

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
S1 Zn1 S3 119.87(3) . . ?
S2 Zn1 S1 92.35(3) . . ?
S2 Zn1 S3 119.76(3) . . ?
S4 Zn1 S1 117.95(3) . . ?
S4 Zn1 S2 117.06(3) . . ?
S4 Zn1 S3 92.27(3) . . ?
C1 S1 Zn1 99.67(9) . . ?
C6 S2 Zn1 99.36(10) . . ?
C7 S3 Zn1 99.66(10) . . ?
C12 S4 Zn1 100.28(10) . . ?
C15 P1 C33 111.41(12) . . ?
C21 P1 C15 111.13(12) . . ?
C21 P1 C27 107.84(12) . . ?
C21 P1 C33 107.81(12) . . ?
C27 P1 C15 107.34(12) . . ?
C27 P1 C33 111.27(12) . . ?
C39 P2 C51 109.22(13) . . ?
C39 P2 C57 108.19(13) . . ?
C45 P2 C39 110.55(13) . . ?
C45 P2 C51 110.06(13) . . ?
C45 P2 C57 108.28(12) . . ?
C57 P2 C51 110.51(13) . . ?
C3 O1 C13 118.2(3) . . ?
C9 O2 C14 117.1(3) . . ?
C63 O3 H3 109.5 . . ?
C2 C1 S1 117.9(2) . . ?
C2 C1 C6 118.5(3) . . ?
C6 C1 S1 123.6(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
O1 C3 C2 123.9(3) . . ?
O1 C3 C4 115.9(3) . . ?
C4 C3 C2 120.2(3) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.5(3) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 S2 123.7(2) . . ?
C5 C6 S2 118.0(2) . . ?
C5 C6 C1 118.2(3) . . ?
C8 C7 S3 118.0(2) . . ?
C8 C7 C12 119.0(3) . . ?
C12 C7 S3 123.0(2) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.2 . . ?
O2 C9 C8 115.6(3) . . ?
O2 C9 C10 123.8(3) . . ?
C10 C9 C8 120.6(3) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.3(3) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 123.0(3) . . ?
C12 C11 H11 118.5 . . ?
C7 C12 S4 123.7(2) . . ?
C11 C12 S4 118.7(2) . . ?
C11 C12 C7 117.6(3) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P1 122.0(2) . . ?
C16 C15 C20 120.0(2) . . ?
C20 C15 P1 118.0(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P1 121.9(2) . . ?
C22 C21 C26 119.9(3) . . ?
C26 C21 P1 117.9(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 P1 120.9(2) . . ?
C28 C27 C32 119.7(3) . . ?
C32 C27 P1 119.4(2) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 120.2 . . ?
C31 C32 C27 119.7(3) . . ?
C31 C32 H32 120.2 . . ?
C34 C33 P1 121.4(2) . . ?
C34 C33 C38 120.3(3) . . ?
C38 C33 P1 118.3(2) . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.1(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.9(3) . . ?
C37 C38 H38 120.1 . . ?
C40 C39 P2 119.1(2) . . ?
C40 C39 C44 119.9(3) . . ?
C44 C39 P2 121.0(2) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 120.3 . . ?
C43 C44 C39 119.4(3) . . ?
C43 C44 H44 120.3 . . ?
C46 C45 P2 120.3(2) . . ?
C46 C45 C50 119.7(3) . . ?
C50 C45 P2 119.7(2) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(3) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.8(3) . . ?
C50 C49 H49 120.1 . . ?
C45 C50 H50 120.1 . . ?
C49 C50 C45 119.9(3) . . ?
C49 C50 H50 120.1 . . ?
C52 C51 P2 121.7(2) . . ?
C56 C51 P2 118.6(2) . . ?
C56 C51 C52 119.7(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.7(3) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.3(3) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 119.7(3) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C58 C57 P2 119.2(2) . . ?
C62 C57 P2 120.8(2) . . ?
C62 C57 C58 120.0(3) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 C57 119.6(3) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(3) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.1(3) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.3(3) . . ?
C62 C61 H61 119.9 . . ?
C57 C62 H62 120.1 . . ?
C61 C62 C57 119.8(3) . . ?
C61 C62 H62 120.1 . . ?
O3 C63 H63A 109.5 . . ?
O3 C63 H63B 109.5 . . ?
O3 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O4 C65A H65A 109.5 . . ?
O4 C65A H65B 109.5 . . ?
O4 C65A H65C 109.5 . . ?
H65A C65A H65B 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
O5 C65B H65D 109.5 . . ?
O5 C65B H65E 109.5 . . ?
O5 C65B H65F 109.5 . . ?
H65D C65B H65E 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?

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
Zn1 S1 C1 C2 173.8(2) . . . . ?
Zn1 S1 C1 C6 -6.1(2) . . . . ?
Zn1 S2 C6 C1 9.4(2) . . . . ?
Zn1 S2 C6 C5 -170.8(2) . . . . ?
Zn1 S3 C7 C8 -170.9(2) . . . . ?
Zn1 S3 C7 C12 7.7(2) . . . . ?
Zn1 S4 C12 C7 -7.0(2) . . . . ?
Zn1 S4 C12 C11 171.6(2) . . . . ?
S1 C1 C2 C3 -179.9(2) . . . . ?
S1 C1 C6 S2 -2.4(3) . . . . ?
S1 C1 C6 C5 177.7(2) . . . . ?
S3 C7 C8 C9 179.2(2) . . . . ?
S3 C7 C12 S4 -0.6(3) . . . . ?
S3 C7 C12 C11 -179.2(2) . . . . ?
P1 C15 C16 C17 -179.7(2) . . . . ?
P1 C15 C20 C19 -179.7(2) . . . . ?
P1 C21 C22 C23 -173.2(2) . . . . ?
P1 C21 C26 C25 171.8(2) . . . . ?
P1 C27 C28 C29 -176.7(3) . . . . ?
P1 C27 C32 C31 177.5(2) . . . . ?
P1 C33 C34 C35 -179.1(2) . . . . ?
P1 C33 C38 C37 178.7(2) . . . . ?
P2 C39 C40 C41 -178.3(3) . . . . ?
P2 C39 C44 C43 178.1(2) . . . . ?
P2 C45 C46 C47 -173.1(2) . . . . ?
P2 C45 C50 C49 173.7(2) . . . . ?
P2 C51 C52 C53 178.6(3) . . . . ?
P2 C51 C56 C55 -178.2(3) . . . . ?
P2 C57 C58 C59 179.2(3) . . . . ?
P2 C57 C62 C61 -179.1(3) . . . . ?
O1 C3 C4 C5 177.4(3) . . . . ?
O2 C9 C10 C11 -179.1(3) . . . . ?
C1 C2 C3 O1 -177.4(3) . . . . ?
C1 C2 C3 C4 2.2(5) . . . . ?
C2 C1 C6 S2 177.6(2) . . . . ?
C2 C1 C6 C5 -2.2(4) . . . . ?
C2 C3 C4 C5 -2.2(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 S2 -177.6(2) . . . . ?
C4 C5 C6 C1 2.2(4) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C7 C8 C9 O2 179.5(3) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C7 C12 S4 178.0(2) . . . . ?
C8 C7 C12 C11 -0.6(4) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C10 C11 C12 S4 -177.6(2) . . . . ?
C10 C11 C12 C7 1.1(4) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
C13 O1 C3 C2 20.9(6) . . . . ?
C13 O1 C3 C4 -158.7(4) . . . . ?
C14 O2 C9 C8 -168.9(3) . . . . ?
C14 O2 C9 C10 11.4(5) . . . . ?
C15 P1 C21 C22 -21.0(3) . . . . ?
C15 P1 C21 C26 165.3(2) . . . . ?
C15 P1 C27 C28 129.7(2) . . . . ?
C15 P1 C27 C32 -48.5(2) . . . . ?
C15 P1 C33 C34 111.5(2) . . . . ?
C15 P1 C33 C38 -68.6(2) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C15 C20 C19 -0.1(4) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C18 C19 C20 C15 -0.4(5) . . . . ?
C20 C15 C16 C17 0.7(4) . . . . ?
C21 P1 C15 C16 -100.7(2) . . . . ?
C21 P1 C15 C20 78.9(2) . . . . ?
C21 P1 C27 C28 9.9(3) . . . . ?
C21 P1 C27 C32 -168.3(2) . . . . ?
C21 P1 C33 C34 -126.3(2) . . . . ?
C21 P1 C33 C38 53.6(2) . . . . ?
C21 C22 C23 C24 1.5(5) . . . . ?
C22 C21 C26 C25 -2.1(4) . . . . ?
C22 C23 C24 C25 -1.8(5) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C24 C25 C26 C21 1.8(5) . . . . ?
C26 C21 C22 C23 0.4(4) . . . . ?
C27 P1 C15 C16 141.6(2) . . . . ?
C27 P1 C15 C20 -38.8(3) . . . . ?
C27 P1 C21 C22 96.4(2) . . . . ?
C27 P1 C21 C26 -77.3(2) . . . . ?
C27 P1 C33 C34 -8.3(3) . . . . ?
C27 P1 C33 C38 171.6(2) . . . . ?
C27 C28 C29 C30 -0.5(6) . . . . ?
C28 C27 C32 C31 -0.7(4) . . . . ?
C28 C29 C30 C31 -1.2(6) . . . . ?
C29 C30 C31 C32 2.0(6) . . . . ?
C30 C31 C32 C27 -1.0(5) . . . . ?
C32 C27 C28 C29 1.5(5) . . . . ?
C33 P1 C15 C16 19.5(3) . . . . ?
C33 P1 C15 C20 -160.9(2) . . . . ?
C33 P1 C21 C22 -143.3(2) . . . . ?
C33 P1 C21 C26 42.9(3) . . . . ?
C33 P1 C27 C28 -108.2(3) . . . . ?
C33 P1 C27 C32 73.7(2) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C34 C33 C38 C37 -1.4(4) . . . . ?
C34 C35 C36 C37 -1.2(5) . . . . ?
C35 C36 C37 C38 0.8(4) . . . . ?
C36 C37 C38 C33 0.5(4) . . . . ?
C38 C33 C34 C35 1.0(4) . . . . ?
C39 P2 C45 C46 -21.6(3) . . . . ?
C39 P2 C45 C50 165.2(2) . . . . ?
C39 P2 C51 C52 -104.2(3) . . . . ?
C39 P2 C51 C56 75.3(3) . . . . ?
C39 P2 C57 C58 141.3(2) . . . . ?
C39 P2 C57 C62 -38.9(3) . . . . ?
C39 C40 C41 C42 0.5(5) . . . . ?
C40 C39 C44 C43 -0.2(4) . . . . ?
C40 C41 C42 C43 -0.8(5) . . . . ?
C41 C42 C43 C44 0.6(5) . . . . ?
C42 C43 C44 C39 -0.1(5) . . . . ?
C44 C39 C40 C41 0.0(5) . . . . ?
C45 P2 C39 C40 78.9(3) . . . . ?
C45 P2 C39 C44 -99.5(3) . . . . ?
C45 P2 C51 C52 17.3(3) . . . . ?
C45 P2 C51 C56 -163.1(2) . . . . ?
C45 P2 C57 C58 21.5(3) . . . . ?
C45 P2 C57 C62 -158.7(2) . . . . ?
C45 C46 C47 C48 -0.5(4) . . . . ?
C46 C45 C50 C49 0.5(4) . . . . ?
C46 C47 C48 C49 0.2(5) . . . . ?
C47 C48 C49 C50 0.4(5) . . . . ?
C48 C49 C50 C45 -0.8(5) . . . . ?
C50 C45 C46 C47 0.1(4) . . . . ?
C51 P2 C39 C40 -159.9(2) . . . . ?
C51 P2 C39 C44 21.8(3) . . . . ?
C51 P2 C45 C46 -142.4(2) . . . . ?
C51 P2 C45 C50 44.4(3) . . . . ?
C51 P2 C57 C58 -99.1(3) . . . . ?
C51 P2 C57 C62 80.7(3) . . . . ?
C51 C52 C53 C54 0.3(6) . . . . ?
C52 C51 C56 C55 1.4(5) . . . . ?
C52 C53 C54 C55 -0.1(6) . . . . ?
C53 C54 C55 C56 0.6(6) . . . . ?
C54 C55 C56 C51 -1.3(6) . . . . ?
C56 C51 C52 C53 -0.9(5) . . . . ?
C57 P2 C39 C40 -39.6(3) . . . . ?
C57 P2 C39 C44 142.1(2) . . . . ?
C57 P2 C45 C46 96.7(2) . . . . ?
C57 P2 C45 C50 -76.5(3) . . . . ?
C57 P2 C51 C52 136.9(3) . . . . ?
C57 P2 C51 C56 -43.6(3) . . . . ?
C57 C58 C59 C60 -0.3(5) . . . . ?
C58 C57 C62 C61 0.7(5) . . . . ?
C58 C59 C60 C61 1.1(5) . . . . ?
C59 C60 C61 C62 -1.1(5) . . . . ?
C60 C61 C62 C57 0.2(5) . . . . ?
C62 C57 C58 C59 -0.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 2016472'
loop_
_audit_author_name
_audit_author_address
'So Yokomori'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C62 H54 O3 P2 S4 Zn'
_chemical_formula_moiety         'C62 H54 O3 P2 S4 Zn'
_chemical_formula_weight         1102.67
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   22.7885(6)
_cell_length_b                   11.5844(3)
_cell_length_c                   22.2706(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.678(3)
_cell_angle_gamma                90.0000
_cell_volume                     5424.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17262
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      30.30
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296.00
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_reflns_number            44587
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_theta_max         30.609
_diffrn_reflns_theta_min         1.840
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14891
_reflns_number_gt                10125
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1088
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         14891
_refine_ls_number_parameters     659
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0654P)²+1.5573P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Zn1 Zn 0.71644(2) 0.66768(2) 0.19899(2) 0.03687(9) Uani 1 1 d . . . . .
S1 S 0.73182(3) 0.47211(5) 0.18747(3) 0.03653(14) Uani 1 1 d . . . . .
S2 S 0.82597(3) 0.70667(5) 0.23835(3) 0.04045(15) Uani 1 1 d . . . . .
S3 S 0.65247(3) 0.77052(6) 0.10770(3) 0.04156(15) Uani 1 1 d . . . . .
S4 S 0.65931(3) 0.72230(7) 0.26008(3) 0.04863(18) Uani 1 1 d . . . . .
P1 P 0.89605(3) 0.27393(5) 0.41634(3) 0.03192(14) Uani 1 1 d . . . . .
P2 P 0.35845(3) 0.60990(5) 0.06557(3) 0.03113(13) Uani 1 1 d . . . . .
O1 O 0.93778(8) 0.25146(16) 0.21855(9) 0.0475(5) Uani 1 1 d . . . . .
O2 O 0.46443(10) 1.0287(2) 0.07222(12) 0.0708(7) Uani 1 1 d . . . . .
O3 O 1.21384(12) 0.4024(2) 0.37845(13) 0.0651(6) Uani 1 1 d D . . . .
C1 C 0.81448(11) 0.4706(2) 0.20763(10) 0.0308(5) Uani 1 1 d . . . . .
C2 C 0.84223(12) 0.3642(2) 0.20279(11) 0.0341(5) Uani 1 1 d . . . . .
H2 H 0.816363 0.299897 0.187108 0.041 Uiso 1 1 calc R U . . .
C3 C 0.90708(12) 0.3535(2) 0.22088(11) 0.0357(5) Uani 1 1 d . . . . .
C4 C 0.94628(12) 0.4482(2) 0.24369(11) 0.0378(5) Uani 1 1 d . . . . .
H4 H 0.990051 0.441018 0.256283 0.045 Uiso 1 1 calc R U . . .
C5 C 0.91967(11) 0.5535(2) 0.24756(11) 0.0358(5) Uani 1 1 d . . . . .
H5 H 0.946312 0.617039 0.262560 0.043 Uiso 1 1 calc R U . . .
C6 C 0.85447(11) 0.5685(2) 0.22988(10) 0.0316(5) Uani 1 1 d . . . . .
C7 C 0.60012(12) 0.8074(2) 0.20168(13) 0.0395(6) Uani 1 1 d . . . . .
C8 C 0.55225(13) 0.8556(2) 0.21815(14) 0.0473(6) Uani 1 1 d . . . . .
H8 H 0.551490 0.838098 0.258599 0.057 Uiso 1 1 calc R U . . .
C9 C 0.50547(13) 0.9287(2) 0.17682(15) 0.0498(7) Uani 1 1 d . . . . .
H9 H 0.474786 0.960568 0.189811 0.060 Uiso 1 1 calc R U . . .
C10 C 0.50571(12) 0.9528(2) 0.11593(15) 0.0481(7) Uani 1 1 d . . . . .
C11 C 0.55050(12) 0.9015(2) 0.09689(13) 0.0428(6) Uani 1 1 d . . . . .
H11 H 0.548901 0.915352 0.055154 0.051 Uiso 1 1 calc R U . . .
C12 C 0.59798(11) 0.8297(2) 0.13815(12) 0.0372(5) Uani 1 1 d . . . . .
C13 C 0.89909(15) 0.1533(3) 0.19321(18) 0.0622(9) Uani 1 1 d . . . . .
H13A H 0.872466 0.166472 0.148370 0.075 Uiso 1 1 calc R U . . .
H13B H 0.873006 0.139586 0.217570 0.075 Uiso 1 1 calc R U . . .
H13C H 0.925592 0.087201 0.196512 0.075 Uiso 1 1 calc R U . . .
C14 C 0.41455(18) 1.0785(4) 0.0874(3) 0.0938(14) Uani 1 1 d . . . . .
H14A H 0.432043 1.112030 0.130059 0.113 Uiso 1 1 calc R U . . .
H14B H 0.384425 1.019767 0.086162 0.113 Uiso 1 1 calc R U . . .
H14C H 0.393618 1.137338 0.056030 0.113 Uiso 1 1 calc R U . . .
C15 C 0.96095(11) 0.3254(2) 0.39713(11) 0.0354(5) Uani 1 1 d . . . . .
C16 C 0.98513(12) 0.4356(2) 0.41568(12) 0.0408(6) Uani 1 1 d . . . . .
H16 H 0.962675 0.488400 0.430055 0.049 Uiso 1 1 calc R U . . .
C17 C 1.04241(13) 0.4668(3) 0.41281(13) 0.0478(7) Uani 1 1 d . . . . .
H17 H 1.058342 0.540902 0.424771 0.057 Uiso 1 1 calc R U . . .
C18 C 1.07592(13) 0.3883(3) 0.39225(13) 0.0514(7) Uani 1 1 d . . . . .
H18 H 1.115402 0.408478 0.392217 0.062 Uiso 1 1 calc R U . . .
C19 C 1.05166(13) 0.2804(3) 0.37180(13) 0.0490(7) Uani 1 1 d . . . . .
H19 H 1.073928 0.229269 0.356235 0.059 Uiso 1 1 calc R U . . .
C20 C 0.99399(12) 0.2471(2) 0.37416(12) 0.0419(6) Uani 1 1 d . . . . .
H20 H 0.977676 0.173707 0.360646 0.050 Uiso 1 1 calc R U . . .
C21 C 0.93258(12) 0.2071(2) 0.49512(11) 0.0365(5) Uani 1 1 d . . . . .
C22 C 0.99351(13) 0.2424(2) 0.53585(12) 0.0450(6) Uani 1 1 d . . . . .
H22 H 1.015520 0.295608 0.521151 0.054 Uiso 1 1 calc R U . . .
C23 C 1.02109(14) 0.1979(3) 0.59837(14) 0.0559(8) Uani 1 1 d . . . . .
H23 H 1.061366 0.222223 0.626018 0.067 Uiso 1 1 calc R U . . .
C24 C 0.98892(16) 0.1183(3) 0.61920(14) 0.0618(9) Uani 1 1 d . . . . .
H24 H 1.007756 0.088209 0.661030 0.074 Uiso 1 1 calc R U . . .
C25 C 0.92951(17) 0.0821(3) 0.57956(14) 0.0594(8) Uani 1 1 d . . . . .
H25 H 0.908573 0.027188 0.594512 0.071 Uiso 1 1 calc R U . . .
C26 C 0.90014(14) 0.1264(2) 0.51719(13) 0.0467(6) Uani 1 1 d . . . . .
H26 H 0.859410 0.102701 0.490517 0.056 Uiso 1 1 calc R U . . .
C27 C 0.84858(11) 0.1708(2) 0.35825(11) 0.0338(5) Uani 1 1 d . . . . .
C28 C 0.86760(14) 0.0554(2) 0.36233(13) 0.0446(6) Uani 1 1 d . . . . .
H28 H 0.904657 0.031135 0.395941 0.054 Uiso 1 1 calc R U . . .
C29 C 0.83080(15) -0.0227(2) 0.31589(14) 0.0525(7) Uani 1 1 d . . . . .
H29 H 0.843520 -0.099437 0.318228 0.063 Uiso 1 1 calc R U . . .
C30 C 0.77565(14) 0.0123(3) 0.26640(13) 0.0510(7) Uani 1 1 d . . . . .
H30 H 0.750984 -0.040927 0.235822 0.061 Uiso 1 1 calc R U . . .
C31 C 0.75685(13) 0.1262(3) 0.26201(13) 0.0480(7) Uani 1 1 d . . . . .
H31 H 0.719633 0.149454 0.228290 0.058 Uiso 1 1 calc R U . . .
C32 C 0.79306(12) 0.2064(2) 0.30755(12) 0.0393(6) Uani 1 1 d . . . . .
H32 H 0.780387 0.283206 0.304274 0.047 Uiso 1 1 calc R U . . .
C33 C 0.84761(11) 0.3929(2) 0.42137(10) 0.0325(5) Uani 1 1 d . . . . .
C34 C 0.82426(12) 0.3965(2) 0.47064(11) 0.0371(5) Uani 1 1 d . . . . .
H34 H 0.835112 0.338883 0.502108 0.045 Uiso 1 1 calc R U . . .
C35 C 0.78496(13) 0.4859(2) 0.47271(14) 0.0454(6) Uani 1 1 d . . . . .
H35 H 0.769857 0.489147 0.505970 0.054 Uiso 1 1 calc R U . . .
C36 C 0.76823(13) 0.5699(2) 0.42571(14) 0.0481(7) Uani 1 1 d . . . . .
H36 H 0.740971 0.628937 0.426727 0.058 Uiso 1 1 calc R U . . .
C37 C 0.79136(13) 0.5677(2) 0.37702(13) 0.0484(7) Uani 1 1 d . . . . .
H37 H 0.780379 0.625987 0.345883 0.058 Uiso 1 1 calc R U . . .
C38 C 0.83079(12) 0.4794(2) 0.37437(12) 0.0405(6) Uani 1 1 d . . . . .
H38 H 0.846115 0.477564 0.341261 0.049 Uiso 1 1 calc R U . . .
C39 C 0.43013(11) 0.5308(2) 0.07906(11) 0.0333(5) Uani 1 1 d . . . . .
C40 C 0.48875(12) 0.5771(2) 0.11933(12) 0.0406(6) Uani 1 1 d . . . . .
H40 H 0.490373 0.644026 0.142960 0.049 Uiso 1 1 calc R U . . .
C41 C 0.54396(12) 0.5231(2) 0.12385(13) 0.0458(6) Uani 1 1 d . . . . .
H41 H 0.583076 0.554005 0.150322 0.055 Uiso 1 1 calc R U . . .
C42 C 0.54156(13) 0.4230(2) 0.08914(13) 0.0468(7) Uani 1 1 d . . . . .
H42 H 0.579106 0.387126 0.092194 0.056 Uiso 1 1 calc R U . . .
C43 C 0.48372(13) 0.3761(2) 0.04998(13) 0.0469(6) Uani 1 1 d . . . . .
H43 H 0.482381 0.308231 0.027187 0.056 Uiso 1 1 calc R U . . .
C44 C 0.42768(12) 0.4301(2) 0.04464(12) 0.0407(6) Uani 1 1 d . . . . .
H44 H 0.388663 0.398967 0.018106 0.049 Uiso 1 1 calc R U . . .
C45 C 0.36559(11) 0.6824(2) 0.13925(11) 0.0341(5) Uani 1 1 d . . . . .
C46 C 0.39535(13) 0.6271(3) 0.19900(12) 0.0468(6) Uani 1 1 d . . . . .
H46 H 0.411258 0.552685 0.200817 0.056 Uiso 1 1 calc R U . . .
C47 C 0.40095(14) 0.6840(3) 0.25550(13) 0.0563(8) Uani 1 1 d . . . . .
H47 H 0.420765 0.648030 0.295605 0.068 Uiso 1 1 calc R U . . .
C48 C 0.37718(14) 0.7940(3) 0.25235(14) 0.0563(8) Uani 1 1 d . . . . .
H48 H 0.381220 0.831874 0.290566 0.068 Uiso 1 1 calc R U . . .
C49 C 0.34774(13) 0.8485(3) 0.19397(14) 0.0487(7) Uani 1 1 d . . . . .
H49 H 0.331648 0.922679 0.192631 0.058 Uiso 1 1 calc R U . . .
C50 C 0.34189(12) 0.7934(2) 0.13684(13) 0.0391(6) Uani 1 1 d . . . . .
H50 H 0.322179 0.830442 0.097043 0.047 Uiso 1 1 calc R U . . .
C51 C 0.29226(11) 0.5124(2) 0.03907(11) 0.0338(5) Uani 1 1 d . . . . .
C52 C 0.27098(13) 0.4629(2) 0.08418(12) 0.0418(6) Uani 1 1 d . . . . .
H52 H 0.288041 0.486147 0.127483 0.050 Uiso 1 1 calc R U . . .
C53 C 0.22456(15) 0.3793(2) 0.06400(15) 0.0518(7) Uani 1 1 d . . . . .
H53 H 0.210470 0.345659 0.093955 0.062 Uiso 1 1 calc R U . . .
C54 C 0.19870(15) 0.3448(2) -0.00020(15) 0.0540(7) Uani 1 1 d . . . . .
H54 H 0.166968 0.288892 -0.013339 0.065 Uiso 1 1 calc R U . . .
C55 C 0.21958(13) 0.3927(2) -0.04483(13) 0.0493(7) Uani 1 1 d . . . . .
H55 H 0.202236 0.368507 -0.087975 0.059 Uiso 1 1 calc R U . . .
C56 C 0.26644(12) 0.4769(2) -0.02576(12) 0.0410(6) Uani 1 1 d . . . . .
H56 H 0.280539 0.509431 -0.055971 0.049 Uiso 1 1 calc R U . . .
C57 C 0.34864(11) 0.7163(2) 0.00388(11) 0.0316(5) Uani 1 1 d . . . . .
C58 C 0.28892(12) 0.7560(2) -0.03738(12) 0.0404(6) Uani 1 1 d . . . . .
H58 H 0.252236 0.723481 -0.035776 0.048 Uiso 1 1 calc R U . . .
C59 C 0.28476(13) 0.8442(2) -0.08079(12) 0.0439(6) Uani 1 1 d . . . . .
H59 H 0.245027 0.871616 -0.107961 0.053 Uiso 1 1 calc R U . . .
C60 C 0.33867(13) 0.8916(2) -0.08418(12) 0.0418(6) Uani 1 1 d . . . . .
H60 H 0.335327 0.951008 -0.113415 0.050 Uiso 1 1 calc R U . . .
C61 C 0.39763(13) 0.8510(2) -0.04423(14) 0.0456(6) Uani 1 1 d . . . . .
H61 H 0.434078 0.881983 -0.047191 0.055 Uiso 1 1 calc R U . . .
C62 C 0.40280(12) 0.7646(2) 0.00019(13) 0.0406(6) Uani 1 1 d . . . . .
H62 H 0.442758 0.738697 0.027732 0.049 Uiso 1 1 calc R U . . .
H1 H 1.1953(16) 0.346(3) 0.3489(15) 0.085(13) Uiso 1 1 d D . . . .
H3 H 1.2559(10) 0.381(3) 0.3954(18) 0.091(13) Uiso 1 1 d D . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zn1 S4 2.3049(8) . ?
Zn1 S1 2.3218(7) . ?
Zn1 S3 2.3222(7) . ?
Zn1 S2 2.3485(7) . ?
S1 C1 1.760(2) . ?
S2 C6 1.764(2) . ?
S4 C7 1.769(3) . ?
S3 C12 1.767(3) . ?
P1 C27 1.787(2) . ?
P1 C15 1.793(3) . ?
P1 C33 1.796(2) . ?
P1 C21 1.801(2) . ?
P2 C51 1.792(2) . ?
P2 C45 1.794(2) . ?
P2 C39 1.794(2) . ?
P2 C57 1.795(2) . ?
O1 C3 1.385(3) . ?
O1 C13 1.416(3) . ?
O2 C10 1.378(3) . ?
O2 C14 1.426(4) . ?
O3 H1 0.911(18) . ?
O3 H3 0.919(18) . ?
C1 C2 1.409(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(3) . ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.394(4) . ?
C7 C12 1.420(4) . ?
C8 C9 1.395(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(4) . ?
C11 C12 1.393(3) . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.389(4) . ?
C15 C20 1.396(4) . ?
C16 C17 1.380(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.393(4) . ?
C21 C22 1.396(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.394(3) . ?
C27 C28 1.397(4) . ?
C28 C29 1.387(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.379(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.388(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.392(3) . ?
C33 C34 1.393(3) . ?
C34 C35 1.382(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.385(3) . ?
C39 C40 1.397(3) . ?
C40 C41 1.373(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.383(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.381(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.387(3) . ?
C45 C46 1.395(3) . ?
C46 C47 1.382(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.375(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.366(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.384(4) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C56 1.395(3) . ?
C51 C52 1.396(3) . ?
C52 C53 1.376(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.379(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.374(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.387(4) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C62 1.386(3) . ?
C57 C58 1.394(3) . ?
C58 C59 1.384(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.374(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.377(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.380(4) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?

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
S4 Zn1 S1 118.48(3) . . ?
S4 Zn1 S3 93.96(3) . . ?
S1 Zn1 S3 118.32(3) . . ?
S4 Zn1 S2 119.20(3) . . ?
S1 Zn1 S2 92.57(2) . . ?
S3 Zn1 S2 116.50(3) . . ?
C1 S1 Zn1 100.01(8) . . ?
C6 S2 Zn1 99.66(8) . . ?
C7 S4 Zn1 99.39(9) . . ?
C12 S3 Zn1 99.20(9) . . ?
C27 P1 C15 111.99(11) . . ?
C27 P1 C33 110.07(11) . . ?
C15 P1 C33 110.08(12) . . ?
C27 P1 C21 109.94(12) . . ?
C15 P1 C21 105.16(11) . . ?
C33 P1 C21 109.48(11) . . ?
C51 P2 C45 111.36(11) . . ?
C51 P2 C39 109.25(11) . . ?
C45 P2 C39 109.29(11) . . ?
C51 P2 C57 109.89(11) . . ?
C45 P2 C57 108.61(11) . . ?
C39 P2 C57 108.40(11) . . ?
C3 O1 C13 117.1(2) . . ?
C10 O2 C14 118.7(3) . . ?
H1 O3 H3 103(3) . . ?
C2 C1 C6 118.6(2) . . ?
C2 C1 S1 117.20(18) . . ?
C6 C1 S1 124.13(18) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 O1 124.4(2) . . ?
C4 C3 O1 115.3(2) . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 122.6(2) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 118.1(2) . . ?
C5 C6 S2 118.63(18) . . ?
C1 C6 S2 123.29(18) . . ?
C8 C7 C12 117.3(2) . . ?
C8 C7 S4 118.8(2) . . ?
C12 C7 S4 123.88(19) . . ?
C7 C8 C9 123.1(3) . . ?
C7 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
O2 C10 C11 116.2(3) . . ?
O2 C10 C9 124.1(3) . . ?
C11 C10 C9 119.7(2) . . ?
C10 C11 C12 122.2(3) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 119.0(2) . . ?
C11 C12 S3 117.4(2) . . ?
C7 C12 S3 123.53(19) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 119.9(2) . . ?
C16 C15 P1 120.25(19) . . ?
C20 C15 P1 118.8(2) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
C15 C20 H20 120.5 . . ?
C26 C21 C22 119.9(2) . . ?
C26 C21 P1 121.55(19) . . ?
C22 C21 P1 118.5(2) . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.1(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.0(3) . . ?
C25 C26 H26 120.5 . . ?
C21 C26 H26 120.5 . . ?
C32 C27 C28 119.8(2) . . ?
C32 C27 P1 119.70(19) . . ?
C28 C27 P1 120.45(19) . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 119.5(3) . . ?
C31 C32 H32 120.3 . . ?
C27 C32 H32 120.3 . . ?
C38 C33 C34 119.5(2) . . ?
C38 C33 P1 120.22(18) . . ?
C34 C33 P1 120.23(18) . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 119.9(2) . . ?
C37 C38 H38 120.1 . . ?
C33 C38 H38 120.1 . . ?
C44 C39 C40 120.2(2) . . ?
C44 C39 P2 119.84(18) . . ?
C40 C39 P2 119.67(19) . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.2(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 120.4(2) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 119.6(2) . . ?
C39 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C50 C45 C46 120.1(2) . . ?
C50 C45 P2 120.11(18) . . ?
C46 C45 P2 119.79(19) . . ?
C47 C46 C45 119.3(3) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 121.1(3) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 120.0(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C45 119.6(2) . . ?
C49 C50 H50 120.2 . . ?
C45 C50 H50 120.2 . . ?
C56 C51 C52 119.9(2) . . ?
C56 C51 P2 119.50(19) . . ?
C52 C51 P2 120.25(18) . . ?
C53 C52 C51 119.4(2) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 120.7(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 120.2(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 119.5(2) . . ?
C55 C56 H56 120.2 . . ?
C51 C56 H56 120.2 . . ?
C62 C57 C58 119.6(2) . . ?
C62 C57 P2 118.14(18) . . ?
C58 C57 P2 122.20(19) . . ?
C59 C58 C57 119.3(2) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C60 C59 C58 120.8(2) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C61 119.9(2) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 120.2(3) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C57 120.2(2) . . ?
C61 C62 H62 119.9 . . ?
C57 C62 H62 119.9 . . ?

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
Zn1 S1 C1 C2 -176.68(16) . . . . ?
Zn1 S1 C1 C6 5.07(19) . . . . ?
C6 C1 C2 C3 1.8(3) . . . . ?
S1 C1 C2 C3 -176.54(18) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C1 C2 C3 O1 178.8(2) . . . . ?
C13 O1 C3 C2 2.8(4) . . . . ?
C13 O1 C3 C4 -177.7(2) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
O1 C3 C4 C5 179.9(2) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C4 C5 C6 S2 178.79(18) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
S1 C1 C6 C5 176.49(17) . . . . ?
C2 C1 C6 S2 -179.88(16) . . . . ?
S1 C1 C6 S2 -1.7(3) . . . . ?
Zn1 S2 C6 C5 179.06(17) . . . . ?
Zn1 S2 C6 C1 -2.80(19) . . . . ?
Zn1 S4 C7 C8 177.5(2) . . . . ?
Zn1 S4 C7 C12 -2.2(2) . . . . ?
C12 C7 C8 C9 -3.7(4) . . . . ?
S4 C7 C8 C9 176.5(2) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C14 O2 C10 C11 175.9(3) . . . . ?
C14 O2 C10 C9 -5.8(4) . . . . ?
C8 C9 C10 O2 -176.1(3) . . . . ?
C8 C9 C10 C11 2.1(4) . . . . ?
O2 C10 C11 C12 175.2(2) . . . . ?
C9 C10 C11 C12 -3.1(4) . . . . ?
C10 C11 C12 C7 0.7(4) . . . . ?
C10 C11 C12 S3 -179.6(2) . . . . ?
C8 C7 C12 C11 2.6(4) . . . . ?
S4 C7 C12 C11 -177.65(19) . . . . ?
C8 C7 C12 S3 -177.03(19) . . . . ?
S4 C7 C12 S3 2.7(3) . . . . ?
Zn1 S3 C12 C11 178.96(18) . . . . ?
Zn1 S3 C12 C7 -1.4(2) . . . . ?
C27 P1 C15 C16 151.15(19) . . . . ?
C33 P1 C15 C16 28.4(2) . . . . ?
C21 P1 C15 C16 -89.5(2) . . . . ?
C27 P1 C15 C20 -40.3(2) . . . . ?
C33 P1 C15 C20 -163.12(19) . . . . ?
C21 P1 C15 C20 79.0(2) . . . . ?
C20 C15 C16 C17 -1.5(4) . . . . ?
P1 C15 C16 C17 166.9(2) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C17 C18 C19 2.9(4) . . . . ?
C17 C18 C19 C20 -2.8(4) . . . . ?
C18 C19 C20 C15 0.6(4) . . . . ?
C16 C15 C20 C19 1.5(4) . . . . ?
P1 C15 C20 C19 -167.0(2) . . . . ?
C27 P1 C21 C26 -38.5(3) . . . . ?
C15 P1 C21 C26 -159.2(2) . . . . ?
C33 P1 C21 C26 82.5(2) . . . . ?
C27 P1 C21 C22 145.1(2) . . . . ?
C15 P1 C21 C22 24.3(2) . . . . ?
C33 P1 C21 C22 -93.9(2) . . . . ?
C26 C21 C22 C23 -0.7(4) . . . . ?
P1 C21 C22 C23 175.8(2) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 C21 1.1(5) . . . . ?
C22 C21 C26 C25 -0.4(4) . . . . ?
P1 C21 C26 C25 -176.8(2) . . . . ?
C15 P1 C27 C32 -96.9(2) . . . . ?
C33 P1 C27 C32 25.9(2) . . . . ?
C21 P1 C27 C32 146.5(2) . . . . ?
C15 P1 C27 C28 81.4(2) . . . . ?
C33 P1 C27 C28 -155.8(2) . . . . ?
C21 P1 C27 C28 -35.1(2) . . . . ?
C32 C27 C28 C29 -0.2(4) . . . . ?
P1 C27 C28 C29 -178.5(2) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C28 C29 C30 C31 0.9(5) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C30 C31 C32 C27 -0.4(4) . . . . ?
C28 C27 C32 C31 0.7(4) . . . . ?
P1 C27 C32 C31 179.1(2) . . . . ?
C27 P1 C33 C38 -79.4(2) . . . . ?
C15 P1 C33 C38 44.6(2) . . . . ?
C21 P1 C33 C38 159.7(2) . . . . ?
C27 P1 C33 C34 97.8(2) . . . . ?
C15 P1 C33 C34 -138.32(19) . . . . ?
C21 P1 C33 C34 -23.2(2) . . . . ?
C38 C33 C34 C35 -0.3(4) . . . . ?
P1 C33 C34 C35 -177.43(19) . . . . ?
C33 C34 C35 C36 1.0(4) . . . . ?
C34 C35 C36 C37 -1.5(4) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
C36 C37 C38 C33 -0.6(4) . . . . ?
C34 C33 C38 C37 0.1(4) . . . . ?
P1 C33 C38 C37 177.2(2) . . . . ?
C51 P2 C39 C44 27.5(2) . . . . ?
C45 P2 C39 C44 149.6(2) . . . . ?
C57 P2 C39 C44 -92.2(2) . . . . ?
C51 P2 C39 C40 -158.8(2) . . . . ?
C45 P2 C39 C40 -36.7(2) . . . . ?
C57 P2 C39 C40 81.5(2) . . . . ?
C44 C39 C40 C41 1.0(4) . . . . ?
P2 C39 C40 C41 -172.6(2) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C41 C42 C43 C44 0.8(4) . . . . ?
C40 C39 C44 C43 -0.5(4) . . . . ?
P2 C39 C44 C43 173.1(2) . . . . ?
C42 C43 C44 C39 -0.4(4) . . . . ?
C51 P2 C45 C50 -98.8(2) . . . . ?
C39 P2 C45 C50 140.5(2) . . . . ?
C57 P2 C45 C50 22.4(2) . . . . ?
C51 P2 C45 C46 81.6(2) . . . . ?
C39 P2 C45 C46 -39.2(2) . . . . ?
C57 P2 C45 C46 -157.3(2) . . . . ?
C50 C45 C46 C47 -0.1(4) . . . . ?
P2 C45 C46 C47 179.6(2) . . . . ?
C45 C46 C47 C48 0.1(5) . . . . ?
C46 C47 C48 C49 0.2(5) . . . . ?
C47 C48 C49 C50 -0.5(5) . . . . ?
C48 C49 C50 C45 0.5(4) . . . . ?
C46 C45 C50 C49 -0.2(4) . . . . ?
P2 C45 C50 C49 -179.9(2) . . . . ?
C45 P2 C51 C56 159.4(2) . . . . ?
C39 P2 C51 C56 -79.8(2) . . . . ?
C57 P2 C51 C56 39.1(2) . . . . ?
C45 P2 C51 C52 -27.3(2) . . . . ?
C39 P2 C51 C52 93.5(2) . . . . ?
C57 P2 C51 C52 -147.7(2) . . . . ?
C56 C51 C52 C53 0.0(4) . . . . ?
P2 C51 C52 C53 -173.3(2) . . . . ?
C51 C52 C53 C54 -0.5(4) . . . . ?
C52 C53 C54 C55 0.8(5) . . . . ?
C53 C54 C55 C56 -0.6(5) . . . . ?
C54 C55 C56 C51 0.1(4) . . . . ?
C52 C51 C56 C55 0.2(4) . . . . ?
P2 C51 C56 C55 173.5(2) . . . . ?
C51 P2 C57 C62 -151.67(19) . . . . ?
C45 P2 C57 C62 86.3(2) . . . . ?
C39 P2 C57 C62 -32.3(2) . . . . ?
C51 P2 C57 C58 32.0(2) . . . . ?
C45 P2 C57 C58 -90.0(2) . . . . ?
C39 P2 C57 C58 151.4(2) . . . . ?
C62 C57 C58 C59 -0.9(4) . . . . ?
P2 C57 C58 C59 175.3(2) . . . . ?
C57 C58 C59 C60 0.9(4) . . . . ?
C58 C59 C60 C61 0.2(4) . . . . ?
C59 C60 C61 C62 -1.4(4) . . . . ?
C60 C61 C62 C57 1.4(4) . . . . ?
C58 C57 C62 C61 -0.3(4) . . . . ?
P2 C57 C62 C61 -176.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H1 S2 . . 2_745 3.303(3) 0.91(3) 2.42(3) 162(4) no
O3 H3 S3 . . 2_745 3.315(3) 0.92(2) 2.47(3) 153(3) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2016471'
loop_
_audit_author_name
_audit_author_address
'So Yokomori'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C62 H52 O2 P2 S4 Zn'
_chemical_formula_moiety         'C62 H52 O2 P2 S4 Zn'
_chemical_formula_weight         1084.66
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   22.2168(8)
_cell_length_b                   11.6456(3)
_cell_length_c                   21.9665(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.865(4)
_cell_angle_gamma                90.0000
_cell_volume                     5310.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15283
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      29.89
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256.00
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_reflns_number            43711
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_theta_max         30.657
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14666
_reflns_number_gt                9175
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2367
_refine_ls_wR_factor_gt          0.2045
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14666
_refine_ls_number_parameters     642
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0724P)²+12.7665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.52
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Zn1 Zn 0.71639(3) 0.31870(5) 0.19220(3) 0.05224(18) Uani 1 1 d . . . . .
S1 S 0.73173(6) 0.51335(10) 0.17994(6) 0.0483(3) Uani 1 1 d . . . . .
S2 S 0.82673(7) 0.28046(11) 0.22842(8) 0.0578(4) Uani 1 1 d . . . . .
S3 S 0.65778(8) 0.27130(14) 0.25631(7) 0.0657(4) Uani 1 1 d . . . . .
S4 S 0.65345(8) 0.21304(13) 0.10389(7) 0.0635(4) Uani 1 1 d . . . . .
P1 P 0.35651(6) 0.39725(10) 0.07029(6) 0.0444(3) Uani 1 1 d . . . . .
P2 P 0.90294(7) 0.72331(11) 0.41271(6) 0.0467(3) Uani 1 1 d . . . . .
O1 O 0.94132(17) 0.7374(3) 0.22173(17) 0.0574(9) Uani 1 1 d . . . . .
O2 O 0.4594(2) -0.0297(4) 0.0730(3) 0.0934(16) Uani 1 1 d . . . . .
C1 C 0.8157(2) 0.5163(4) 0.2026(2) 0.0424(10) Uani 1 1 d . . . . .
C2 C 0.8446(2) 0.6230(4) 0.2007(2) 0.0442(11) Uani 1 1 d . . . . .
H2 H 0.818627 0.686652 0.184339 0.053 Uiso 1 1 calc R U . . .
C3 C 0.9097(2) 0.6353(4) 0.2221(2) 0.0443(10) Uani 1 1 d . . . . .
C4 C 0.9493(2) 0.5411(4) 0.2456(2) 0.0477(11) Uani 1 1 d . . . . .
H4 H 0.993899 0.549185 0.260608 0.057 Uiso 1 1 calc R U . . .
C5 C 0.9220(2) 0.4354(4) 0.2465(2) 0.0464(11) Uani 1 1 d . . . . .
H5 H 0.948756 0.372364 0.262036 0.056 Uiso 1 1 calc R U . . .
C6 C 0.8561(2) 0.4198(4) 0.2252(2) 0.0439(10) Uani 1 1 d . . . . .
C7 C 0.5974(3) 0.1866(4) 0.1990(3) 0.0541(13) Uani 1 1 d . . . . .
C8 C 0.5478(3) 0.1439(5) 0.2165(3) 0.0609(14) Uani 1 1 d . . . . .
H8 H 0.546179 0.164135 0.256894 0.073 Uiso 1 1 calc R U . . .
C9 C 0.4999(3) 0.0716(5) 0.1761(3) 0.0652(16) Uani 1 1 d . . . . .
H9 H 0.467895 0.042659 0.189908 0.078 Uiso 1 1 calc R U . . .
C10 C 0.5010(3) 0.0443(5) 0.1163(3) 0.0645(16) Uani 1 1 d . . . . .
C11 C 0.5472(3) 0.0919(4) 0.0955(3) 0.0610(15) Uani 1 1 d . . . . .
H11 H 0.545752 0.076663 0.053441 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5961(3) 0.1620(4) 0.1357(3) 0.0538(13) Uani 1 1 d . . . . .
C13 C 0.9033(3) 0.8314(5) 0.1907(3) 0.0683(17) Uani 1 1 d . . . . .
H13A H 0.871585 0.846036 0.210149 0.082 Uiso 1 1 calc R U . . .
H13B H 0.882125 0.814593 0.145272 0.082 Uiso 1 1 calc R U . . .
H13C H 0.930129 0.897879 0.195510 0.082 Uiso 1 1 calc R U . . .
C14 C 0.4097(4) -0.0806(7) 0.0924(5) 0.112(3) Uani 1 1 d . . . . .
H14A H 0.376660 -0.024889 0.088141 0.135 Uiso 1 1 calc R U . . .
H14B H 0.428016 -0.105417 0.136889 0.135 Uiso 1 1 calc R U . . .
H14C H 0.391522 -0.145407 0.064970 0.135 Uiso 1 1 calc R U . . .
C15 C 0.3448(2) 0.2912(4) 0.0085(2) 0.0473(11) Uani 1 1 d . . . . .
C16 C 0.2836(3) 0.2575(5) -0.0330(3) 0.0590(14) Uani 1 1 d . . . . .
H16 H 0.247069 0.295364 -0.032113 0.071 Uiso 1 1 calc R U . . .
C17 C 0.2780(3) 0.1675(5) -0.0754(3) 0.0656(16) Uani 1 1 d . . . . .
H17 H 0.237334 0.142958 -0.102042 0.079 Uiso 1 1 calc R U . . .
C18 C 0.3317(3) 0.1132(5) -0.0789(3) 0.0648(16) Uani 1 1 d . . . . .
H18 H 0.327131 0.052413 -0.107672 0.078 Uiso 1 1 calc R U . . .
C19 C 0.3922(3) 0.1489(5) -0.0399(3) 0.0719(17) Uani 1 1 d . . . . .
H19 H 0.428559 0.114341 -0.043315 0.086 Uiso 1 1 calc R U . . .
C20 C 0.3984(3) 0.2359(5) 0.0040(3) 0.0602(14) Uani 1 1 d . . . . .
H20 H 0.439296 0.258144 0.031377 0.072 Uiso 1 1 calc R U . . .
C21 C 0.2904(2) 0.4959(4) 0.0468(2) 0.0470(11) Uani 1 1 d . . . . .
C22 C 0.2664(3) 0.5344(5) -0.0173(2) 0.0572(13) Uani 1 1 d . . . . .
H22 H 0.281809 0.503548 -0.048022 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2193(3) 0.6193(5) -0.0352(3) 0.0658(16) Uani 1 1 d . . . . .
H23 H 0.203660 0.646740 -0.077752 0.079 Uiso 1 1 calc R U . . .
C24 C 0.1960(3) 0.6623(5) 0.0098(3) 0.0678(16) Uani 1 1 d . . . . .
H24 H 0.163414 0.717072 -0.002463 0.081 Uiso 1 1 calc R U . . .
C25 C 0.2208(3) 0.6246(5) 0.0740(3) 0.0661(15) Uani 1 1 d . . . . .
H25 H 0.205565 0.655299 0.104846 0.079 Uiso 1 1 calc R U . . .
C26 C 0.2680(3) 0.5414(4) 0.0917(3) 0.0551(13) Uani 1 1 d . . . . .
H26 H 0.284715 0.516195 0.134695 0.066 Uiso 1 1 calc R U . . .
C27 C 0.4295(2) 0.4727(4) 0.0811(2) 0.0488(11) Uani 1 1 d . . . . .
C28 C 0.4285(3) 0.5727(4) 0.0468(2) 0.0535(12) Uani 1 1 d . . . . .
H28 H 0.389426 0.604999 0.020966 0.064 Uiso 1 1 calc R U . . .
C29 C 0.4860(3) 0.6243(5) 0.0512(3) 0.0614(14) Uani 1 1 d . . . . .
H29 H 0.485633 0.692713 0.029306 0.074 Uiso 1 1 calc R U . . .
C30 C 0.5434(3) 0.5748(5) 0.0878(3) 0.0605(14) Uani 1 1 d . . . . .
H30 H 0.581881 0.608388 0.089434 0.073 Uiso 1 1 calc R U . . .
C31 C 0.5443(3) 0.4759(5) 0.1222(3) 0.0634(15) Uani 1 1 d . . . . .
H31 H 0.583601 0.444084 0.147813 0.076 Uiso 1 1 calc R U . . .
C32 C 0.4884(2) 0.4239(5) 0.1193(2) 0.0550(13) Uani 1 1 d . . . . .
H32 H 0.489411 0.356586 0.142395 0.066 Uiso 1 1 calc R U . . .
C33 C 0.3636(2) 0.3265(4) 0.1445(2) 0.0464(11) Uani 1 1 d . . . . .
C34 C 0.3928(3) 0.3817(5) 0.2037(2) 0.0636(15) Uani 1 1 d . . . . .
H34 H 0.408404 0.456016 0.204583 0.076 Uiso 1 1 calc R U . . .
C35 C 0.3987(3) 0.3275(6) 0.2611(3) 0.0707(17) Uani 1 1 d . . . . .
H35 H 0.418164 0.364545 0.300750 0.085 Uiso 1 1 calc R U . . .
C36 C 0.3753(3) 0.2167(6) 0.2589(3) 0.0694(17) Uani 1 1 d . . . . .
H36 H 0.379554 0.179576 0.297702 0.083 Uiso 1 1 calc R U . . .
C37 C 0.3461(3) 0.1606(5) 0.2010(3) 0.0620(14) Uani 1 1 d . . . . .
H37 H 0.330348 0.086466 0.200406 0.074 Uiso 1 1 calc R U . . .
C38 C 0.3404(2) 0.2160(4) 0.1433(3) 0.0522(12) Uani 1 1 d . . . . .
H38 H 0.320891 0.178675 0.103647 0.063 Uiso 1 1 calc R U . . .
C39 C 0.8568(3) 0.8255(4) 0.3539(2) 0.0478(11) Uani 1 1 d . . . . .
C40 C 0.8006(3) 0.7923(4) 0.3055(2) 0.0510(12) Uani 1 1 d . . . . .
H40 H 0.786203 0.716940 0.303800 0.061 Uiso 1 1 calc R U . . .
C41 C 0.7655(3) 0.8714(5) 0.2594(3) 0.0605(14) Uani 1 1 d . . . . .
H41 H 0.727428 0.849038 0.226763 0.073 Uiso 1 1 calc R U . . .
C42 C 0.7867(3) 0.9829(5) 0.2617(3) 0.0640(15) Uani 1 1 d . . . . .
H42 H 0.763028 1.035381 0.230373 0.077 Uiso 1 1 calc R U . . .
C43 C 0.8430(3) 1.0175(5) 0.3104(3) 0.0658(16) Uani 1 1 d . . . . .
H43 H 0.857182 1.092960 0.311932 0.079 Uiso 1 1 calc R U . . .
C44 C 0.8782(3) 0.9390(4) 0.3569(3) 0.0596(14) Uani 1 1 d . . . . .
H44 H 0.915787 0.961818 0.390033 0.071 Uiso 1 1 calc R U . . .
C45 C 0.9347(3) 0.7892(4) 0.4912(2) 0.0513(12) Uani 1 1 d . . . . .
C46 C 0.9005(3) 0.8712(5) 0.5117(3) 0.0593(14) Uani 1 1 d . . . . .
H46 H 0.860549 0.896392 0.483469 0.071 Uiso 1 1 calc R U . . .
C47 C 0.9263(3) 0.9153(6) 0.5745(3) 0.0683(16) Uani 1 1 d . . . . .
H47 H 0.903443 0.969959 0.588371 0.082 Uiso 1 1 calc R U . . .
C48 C 0.9845(3) 0.8791(6) 0.6156(3) 0.0719(18) Uani 1 1 d . . . . .
H48 H 1.001503 0.910443 0.657176 0.086 Uiso 1 1 calc R U . . .
C49 C 1.0187(3) 0.7977(6) 0.5972(3) 0.0648(16) Uani 1 1 d . . . . .
H49 H 1.058033 0.772205 0.626400 0.078 Uiso 1 1 calc R U . . .
C50 C 0.9944(3) 0.7532(5) 0.5348(2) 0.0580(14) Uani 1 1 d . . . . .
H50 H 1.018016 0.698808 0.521738 0.070 Uiso 1 1 calc R U . . .
C51 C 0.9714(3) 0.6736(4) 0.3959(2) 0.0508(12) Uani 1 1 d . . . . .
C52 C 1.0061(3) 0.7489(5) 0.3716(2) 0.0568(14) Uani 1 1 d . . . . .
H52 H 0.989649 0.821431 0.357290 0.068 Uiso 1 1 calc R U . . .
C53 C 1.0644(3) 0.7167(5) 0.3687(3) 0.0635(15) Uani 1 1 d . . . . .
H53 H 1.087418 0.766746 0.352182 0.076 Uiso 1 1 calc R U . . .
C54 C 1.0884(3) 0.6095(6) 0.3906(3) 0.0669(16) Uani 1 1 d . . . . .
H54 H 1.128306 0.587993 0.389411 0.080 Uiso 1 1 calc R U . . .
C55 C 1.0548(3) 0.5340(6) 0.4139(3) 0.0686(17) Uani 1 1 d . . . . .
H55 H 1.071663 0.461560 0.428024 0.082 Uiso 1 1 calc R U . . .
C56 C 0.9965(3) 0.5647(4) 0.4166(2) 0.0579(14) Uani 1 1 d . . . . .
H56 H 0.973560 0.513041 0.432186 0.069 Uiso 1 1 calc R U . . .
C57 C 0.8528(3) 0.6056(4) 0.4150(2) 0.0495(12) Uani 1 1 d . . . . .
C58 C 0.8398(3) 0.5190(4) 0.3686(2) 0.0598(14) Uani 1 1 d . . . . .
H58 H 0.859932 0.520163 0.337968 0.072 Uiso 1 1 calc R U . . .
C59 C 0.7979(3) 0.4317(5) 0.3671(3) 0.0699(17) Uani 1 1 d . . . . .
H59 H 0.790108 0.373715 0.336196 0.084 Uiso 1 1 calc R U . . .
C60 C 0.7676(3) 0.4305(5) 0.4112(4) 0.0716(19) Uani 1 1 d . . . . .
H60 H 0.738568 0.372025 0.409514 0.086 Uiso 1 1 calc R U . . .
C61 C 0.7794(3) 0.5146(5) 0.4584(3) 0.0643(15) Uani 1 1 d . . . . .
H61 H 0.758965 0.512169 0.488659 0.077 Uiso 1 1 calc R U . . .
C62 C 0.8220(3) 0.6028(4) 0.4602(3) 0.0538(13) Uani 1 1 d . . . . .
H62 H 0.830061 0.660056 0.491658 0.065 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zn1 S3 2.2999(17) . ?
Zn1 S4 2.3024(15) . ?
Zn1 S1 2.3222(13) . ?
Zn1 S2 2.3348(15) . ?
S1 C1 1.751(5) . ?
S2 C6 1.760(5) . ?
S3 C7 1.777(5) . ?
S4 C12 1.760(6) . ?
P1 C33 1.784(5) . ?
P1 C15 1.784(5) . ?
P1 C27 1.785(5) . ?
P1 C21 1.790(5) . ?
P2 C57 1.778(5) . ?
P2 C51 1.784(6) . ?
P2 C39 1.787(5) . ?
P2 C45 1.787(5) . ?
O1 C3 1.382(6) . ?
O1 C13 1.402(7) . ?
O2 C10 1.370(7) . ?
O2 C14 1.445(9) . ?
C1 C2 1.407(7) . ?
C1 C6 1.413(6) . ?
C2 C3 1.359(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(7) . ?
C4 C5 1.376(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(7) . ?
C5 H5 0.9300 . ?
C7 C8 1.384(8) . ?
C7 C12 1.409(8) . ?
C8 C9 1.398(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.361(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(9) . ?
C11 C12 1.394(7) . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.388(8) . ?
C15 C16 1.396(7) . ?
C16 C17 1.378(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.361(7) . ?
C21 C22 1.390(7) . ?
C22 C23 1.392(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.382(7) . ?
C27 C32 1.399(7) . ?
C28 C29 1.384(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.363(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.383(7) . ?
C33 C34 1.387(7) . ?
C34 C35 1.372(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.371(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.387(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.376(7) . ?
C39 C44 1.398(7) . ?
C40 C41 1.386(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.386(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(7) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.392(8) . ?
C45 C50 1.394(8) . ?
C46 C47 1.391(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.354(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.363(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.383(7) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.393(8) . ?
C51 C56 1.395(7) . ?
C52 C53 1.372(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.375(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.367(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.364(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.389(7) . ?
C57 C62 1.393(8) . ?
C58 C59 1.372(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.360(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.382(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.388(8) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?

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
S3 Zn1 S4 94.66(6) . . ?
S3 Zn1 S1 116.35(6) . . ?
S4 Zn1 S1 119.61(6) . . ?
S3 Zn1 S2 120.02(6) . . ?
S4 Zn1 S2 115.72(6) . . ?
S1 Zn1 S2 92.64(5) . . ?
C1 S1 Zn1 99.87(16) . . ?
C6 S2 Zn1 99.77(17) . . ?
C7 S3 Zn1 98.5(2) . . ?
C12 S4 Zn1 98.85(18) . . ?
C33 P1 C15 108.5(2) . . ?
C33 P1 C27 109.0(2) . . ?
C15 P1 C27 108.8(2) . . ?
C33 P1 C21 110.8(2) . . ?
C15 P1 C21 110.0(2) . . ?
C27 P1 C21 109.6(2) . . ?
C57 P2 C51 110.1(2) . . ?
C57 P2 C39 109.3(2) . . ?
C51 P2 C39 112.2(2) . . ?
C57 P2 C45 109.9(2) . . ?
C51 P2 C45 105.4(2) . . ?
C39 P2 C45 109.9(2) . . ?
C3 O1 C13 117.1(4) . . ?
C10 O2 C14 116.8(7) . . ?
C2 C1 C6 118.2(4) . . ?
C2 C1 S1 117.4(4) . . ?
C6 C1 S1 124.3(4) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 O1 124.7(4) . . ?
C2 C3 C4 120.1(4) . . ?
O1 C3 C4 115.2(4) . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 118.6(4) . . ?
C5 C6 S2 118.1(4) . . ?
C1 C6 S2 123.3(4) . . ?
C8 C7 C12 117.7(5) . . ?
C8 C7 S3 118.5(5) . . ?
C12 C7 S3 123.8(4) . . ?
C7 C8 C9 122.7(6) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 118.9(6) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 O2 125.4(6) . . ?
C9 C10 C11 119.8(5) . . ?
O2 C10 C11 114.8(6) . . ?
C10 C11 C12 122.0(6) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 118.7(6) . . ?
C11 C12 S4 117.2(5) . . ?
C7 C12 S4 124.1(4) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 118.9(5) . . ?
C20 C15 P1 118.6(4) . . ?
C16 C15 P1 122.4(4) . . ?
C17 C16 C15 119.2(5) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 119.6(6) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C15 121.2(5) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C26 C21 C22 120.2(5) . . ?
C26 C21 P1 121.0(4) . . ?
C22 C21 P1 118.5(4) . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.3(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.7(6) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C21 C26 C25 120.4(5) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C32 120.0(5) . . ?
C28 C27 P1 120.3(4) . . ?
C32 C27 P1 119.4(4) . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.3(6) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C27 119.4(5) . . ?
C31 C32 H32 120.3 . . ?
C27 C32 H32 120.3 . . ?
C38 C33 C34 119.8(5) . . ?
C38 C33 P1 120.0(4) . . ?
C34 C33 P1 120.2(4) . . ?
C35 C34 C33 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.0(5) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 121.6(5) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 119.1(6) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C33 C38 C37 120.1(5) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C44 120.1(5) . . ?
C40 C39 P2 120.0(4) . . ?
C44 C39 P2 119.9(4) . . ?
C39 C40 C41 119.8(5) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 120.4(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 119.6(5) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C39 119.7(5) . . ?
C43 C44 H44 120.1 . . ?
C39 C44 H44 120.1 . . ?
C46 C45 C50 118.7(5) . . ?
C46 C45 P2 122.1(4) . . ?
C50 C45 P2 119.0(4) . . ?
C47 C46 C45 119.6(6) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 120.3(6) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 121.3(5) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C50 119.5(6) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C45 120.5(6) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C52 C51 C56 119.0(5) . . ?
C52 C51 P2 120.3(4) . . ?
C56 C51 P2 120.0(4) . . ?
C53 C52 C51 120.5(5) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 119.1(6) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C55 C54 C53 121.3(6) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C54 120.1(6) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.1(6) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C58 C57 C62 118.7(5) . . ?
C58 C57 P2 120.5(4) . . ?
C62 C57 P2 120.6(4) . . ?
C59 C58 C57 121.1(6) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C60 C59 C58 119.7(6) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C61 121.1(6) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C62 119.4(6) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 H61 120.3 . . ?
C61 C62 C57 120.0(5) . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?

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
Zn1 S1 C1 C2 179.2(3) . . . . ?
Zn1 S1 C1 C6 -3.5(4) . . . . ?
C6 C1 C2 C3 -2.5(7) . . . . ?
S1 C1 C2 C3 174.9(4) . . . . ?
C1 C2 C3 O1 -179.9(4) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C13 O1 C3 C2 -7.1(7) . . . . ?
C13 O1 C3 C4 172.0(5) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
O1 C3 C4 C5 -178.7(4) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C4 C5 C6 C1 -1.0(7) . . . . ?
C4 C5 C6 S2 179.8(4) . . . . ?
C2 C1 C6 C5 2.5(7) . . . . ?
S1 C1 C6 C5 -174.8(4) . . . . ?
C2 C1 C6 S2 -178.4(3) . . . . ?
S1 C1 C6 S2 4.3(6) . . . . ?
Zn1 S2 C6 C5 176.9(3) . . . . ?
Zn1 S2 C6 C1 -2.3(4) . . . . ?
Zn1 S3 C7 C8 -176.4(4) . . . . ?
Zn1 S3 C7 C12 2.2(5) . . . . ?
C12 C7 C8 C9 4.7(8) . . . . ?
S3 C7 C8 C9 -176.6(4) . . . . ?
C7 C8 C9 C10 -1.8(9) . . . . ?
C8 C9 C10 O2 176.5(5) . . . . ?
C8 C9 C10 C11 -2.7(8) . . . . ?
C14 O2 C10 C9 1.4(9) . . . . ?
C14 O2 C10 C11 -179.3(6) . . . . ?
C9 C10 C11 C12 4.3(8) . . . . ?
O2 C10 C11 C12 -175.0(5) . . . . ?
C10 C11 C12 C7 -1.2(8) . . . . ?
C10 C11 C12 S4 178.0(4) . . . . ?
C8 C7 C12 C11 -3.2(7) . . . . ?
S3 C7 C12 C11 178.3(4) . . . . ?
C8 C7 C12 S4 177.7(4) . . . . ?
S3 C7 C12 S4 -0.9(7) . . . . ?
Zn1 S4 C12 C11 179.8(4) . . . . ?
Zn1 S4 C12 C7 -1.1(5) . . . . ?
C33 P1 C15 C20 -83.1(5) . . . . ?
C27 P1 C15 C20 35.4(5) . . . . ?
C21 P1 C15 C20 155.5(4) . . . . ?
C33 P1 C15 C16 93.2(5) . . . . ?
C27 P1 C15 C16 -148.3(4) . . . . ?
C21 P1 C15 C16 -28.2(5) . . . . ?
C20 C15 C16 C17 2.5(8) . . . . ?
P1 C15 C16 C17 -173.8(4) . . . . ?
C15 C16 C17 C18 -2.3(9) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C17 C18 C19 C20 2.4(10) . . . . ?
C18 C19 C20 C15 -2.1(10) . . . . ?
C16 C15 C20 C19 -0.4(9) . . . . ?
P1 C15 C20 C19 176.1(5) . . . . ?
C33 P1 C21 C26 24.2(5) . . . . ?
C15 P1 C21 C26 144.2(4) . . . . ?
C27 P1 C21 C26 -96.3(5) . . . . ?
C33 P1 C21 C22 -162.3(4) . . . . ?
C15 P1 C21 C22 -42.3(5) . . . . ?
C27 P1 C21 C22 77.2(5) . . . . ?
C26 C21 C22 C23 -0.3(8) . . . . ?
P1 C21 C22 C23 -173.8(4) . . . . ?
C21 C22 C23 C24 -1.4(9) . . . . ?
C22 C23 C24 C25 2.3(10) . . . . ?
C23 C24 C25 C26 -1.5(10) . . . . ?
C22 C21 C26 C25 1.0(8) . . . . ?
P1 C21 C26 C25 174.4(4) . . . . ?
C24 C25 C26 C21 -0.2(9) . . . . ?
C33 P1 C27 C28 -149.3(4) . . . . ?
C15 P1 C27 C28 92.6(5) . . . . ?
C21 P1 C27 C28 -27.8(5) . . . . ?
C33 P1 C27 C32 37.3(5) . . . . ?
C15 P1 C27 C32 -80.9(5) . . . . ?
C21 P1 C27 C32 158.8(4) . . . . ?
C32 C27 C28 C29 -0.7(8) . . . . ?
P1 C27 C28 C29 -174.1(4) . . . . ?
C27 C28 C29 C30 1.8(8) . . . . ?
C28 C29 C30 C31 -2.3(9) . . . . ?
C29 C30 C31 C32 1.6(9) . . . . ?
C30 C31 C32 C27 -0.5(9) . . . . ?
C28 C27 C32 C31 0.1(8) . . . . ?
P1 C27 C32 C31 173.5(4) . . . . ?
C15 P1 C33 C38 -20.1(5) . . . . ?
C27 P1 C33 C38 -138.4(4) . . . . ?
C21 P1 C33 C38 100.8(5) . . . . ?
C15 P1 C33 C34 159.4(5) . . . . ?
C27 P1 C33 C34 41.1(5) . . . . ?
C21 P1 C33 C34 -79.7(5) . . . . ?
C38 C33 C34 C35 -0.1(9) . . . . ?
P1 C33 C34 C35 -179.6(5) . . . . ?
C33 C34 C35 C36 0.2(10) . . . . ?
C34 C35 C36 C37 -0.4(10) . . . . ?
C35 C36 C37 C38 0.5(10) . . . . ?
C34 C33 C38 C37 0.2(8) . . . . ?
P1 C33 C38 C37 179.7(4) . . . . ?
C36 C37 C38 C33 -0.4(9) . . . . ?
C57 P2 C39 C40 -20.4(5) . . . . ?
C51 P2 C39 C40 102.0(5) . . . . ?
C45 P2 C39 C40 -141.1(4) . . . . ?
C57 P2 C39 C44 159.8(5) . . . . ?
C51 P2 C39 C44 -77.8(5) . . . . ?
C45 P2 C39 C44 39.2(5) . . . . ?
C44 C39 C40 C41 0.7(8) . . . . ?
P2 C39 C40 C41 -179.1(4) . . . . ?
C39 C40 C41 C42 0.1(9) . . . . ?
C40 C41 C42 C43 -0.5(10) . . . . ?
C41 C42 C43 C44 0.1(10) . . . . ?
C42 C43 C44 C39 0.7(10) . . . . ?
C40 C39 C44 C43 -1.1(9) . . . . ?
P2 C39 C44 C43 178.7(5) . . . . ?
C57 P2 C45 C46 -84.2(5) . . . . ?
C51 P2 C45 C46 157.2(4) . . . . ?
C39 P2 C45 C46 36.1(5) . . . . ?
C57 P2 C45 C50 92.5(5) . . . . ?
C51 P2 C45 C50 -26.2(5) . . . . ?
C39 P2 C45 C50 -147.2(4) . . . . ?
C50 C45 C46 C47 0.1(8) . . . . ?
P2 C45 C46 C47 176.8(4) . . . . ?
C45 C46 C47 C48 0.2(9) . . . . ?
C46 C47 C48 C49 -1.2(10) . . . . ?
C47 C48 C49 C50 1.8(10) . . . . ?
C48 C49 C50 C45 -1.4(9) . . . . ?
C46 C45 C50 C49 0.5(8) . . . . ?
P2 C45 C50 C49 -176.3(4) . . . . ?
C57 P2 C51 C52 159.6(4) . . . . ?
C39 P2 C51 C52 37.7(5) . . . . ?
C45 P2 C51 C52 -81.9(4) . . . . ?
C57 P2 C51 C56 -30.7(4) . . . . ?
C39 P2 C51 C56 -152.6(4) . . . . ?
C45 P2 C51 C56 87.8(4) . . . . ?
C56 C51 C52 C53 -0.6(7) . . . . ?
P2 C51 C52 C53 169.2(4) . . . . ?
C51 C52 C53 C54 -0.5(8) . . . . ?
C52 C53 C54 C55 1.2(8) . . . . ?
C53 C54 C55 C56 -0.7(9) . . . . ?
C54 C55 C56 C51 -0.5(8) . . . . ?
C52 C51 C56 C55 1.1(7) . . . . ?
P2 C51 C56 C55 -168.7(4) . . . . ?
C51 P2 C57 C58 -42.9(5) . . . . ?
C39 P2 C57 C58 80.8(5) . . . . ?
C45 P2 C57 C58 -158.6(4) . . . . ?
C51 P2 C57 C62 141.9(4) . . . . ?
C39 P2 C57 C62 -94.4(4) . . . . ?
C45 P2 C57 C62 26.2(5) . . . . ?
C62 C57 C58 C59 -0.3(8) . . . . ?
P2 C57 C58 C59 -175.6(4) . . . . ?
C57 C58 C59 C60 0.9(9) . . . . ?
C58 C59 C60 C61 -1.3(9) . . . . ?
C59 C60 C61 C62 1.0(9) . . . . ?
C60 C61 C62 C57 -0.4(8) . . . . ?
C58 C57 C62 C61 0.0(7) . . . . ?
P2 C57 C62 C61 175.3(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
