# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_zwp519_130k_0m
_database_code_depnum_ccdc_archive 'CCDC 1910499'
loop_
_audit_author_name
_audit_author_address
'Prescimone A.'
;Universitaet Basel
Switzerland
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2019-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        
'[5,15-bis(4-(tert-butyl)phenyl)-10,20-bis((4-(tert-butyl)phenyl)ethynyl)porphyrinato]zinc(II)'
_chemical_formula_moiety         'C68 H68 N4 O Zn, C4 H8 O'
_chemical_formula_sum            'C72 H76 N4 O2 Zn'
_chemical_formula_weight         1094.73
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3919(7)
_cell_length_b                   15.0704(7)
_cell_length_c                   15.2655(8)
_cell_angle_alpha                96.327(2)
_cell_angle_beta                 113.100(2)
_cell_angle_gamma                102.726(2)
_cell_volume                     2898.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    130
_cell_measurement_theta_max      70.21
_cell_measurement_theta_min      3.23
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0984 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.8712.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_recrystallization_method 
'The material was recrystallised from THF by slow evaporation'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36414
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.273
_diffrn_reflns_theta_min         3.226
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9867
_reflns_number_total             10700
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1486P)²+1.7482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.1997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H69C(0.5) H69D(0.5) H69A(0.5) H69B(0.5) H71C(0.5) H71D(0.5)
 H71A(0.5) H71B(0.5) O2(0.5) O3(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C69(H69C,
 H69D), C69(H69A,H69B), C70(H70A,H70B), C71(H71C,H71D), C71(H71A,H71B),
 C72(H72A,H72B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C8(H8), C11(H11), C13(H13), C16(H16), C18(H18), C20(H20),
 C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C32(H32), C34(H34), C36(H36),
  C37(H37), C38(H38), C39(H39), C45(H45), C46(H46), C47(H47), C55(H55), C58(H58)
3.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.32155(2) 0.40951(2) 0.70499(2) 0.01907(14) Uani 1 1 d . . . . .
O1 O 0.27679(13) 0.51313(11) 0.77792(12) 0.0256(4) Uani 1 1 d . . . . .
N2 N 0.25094(15) 0.29561(13) 0.74339(14) 0.0202(4) Uani 1 1 d . . . . .
N4 N 0.40016(15) 0.49732(13) 0.64625(14) 0.0202(4) Uani 1 1 d . . . . .
N1 N 0.18719(15) 0.37981(14) 0.57515(13) 0.0213(4) Uani 1 1 d . . . . .
N3 N 0.46271(15) 0.41660(13) 0.81752(14) 0.0200(4) Uani 1 1 d . . . . .
C1 C 0.20729(19) 0.57546(17) 0.25853(17) 0.0253(5) Uani 1 1 d . . . . .
H1 H 0.2279 0.5642 0.2073 0.030 Uiso 1 1 calc R . . . .
C2 C 0.87309(18) 0.71277(17) 0.86744(17) 0.0235(5) Uani 1 1 d . . . . .
C3 C 0.21376(17) 0.54800(16) 0.41415(16) 0.0215(5) Uani 1 1 d . . . . .
C4 C 0.24280(19) 0.53412(17) 0.33823(17) 0.0242(5) Uani 1 1 d . . . . .
H4 H 0.2877 0.4958 0.3405 0.029 Uiso 1 1 calc R . . . .
C5 C 0.55871(18) 0.47662(16) 0.83852(16) 0.0216(5) Uani 1 1 d . . . . .
C6 C 0.43276(18) 0.25537(17) 0.98399(17) 0.0233(5) Uani 1 1 d . . . . .
C7 C 0.15016(18) 0.23832(16) 0.69275(17) 0.0220(5) Uani 1 1 d . . . . .
C8 C 0.90469(19) 0.79698(18) 0.93319(19) 0.0284(5) Uani 1 1 d . . . . .
H8 H 0.8594 0.8106 0.9610 0.034 Uiso 1 1 calc R . . . .
C9 C -0.38944(18) -0.10914(16) 0.40932(16) 0.0226(5) Uani 1 1 d . . . . .
C10 C 0.09383(18) 0.31338(16) 0.54887(17) 0.0228(5) Uani 1 1 d . . . . .
C11 C -0.28273(19) 0.04312(17) 0.51295(17) 0.0257(5) Uani 1 1 d . . . . .
H11 H -0.2743 0.0954 0.5593 0.031 Uiso 1 1 calc R . . . .
C12 C 0.77168(19) 0.64758(17) 0.83900(17) 0.0234(5) Uani 1 1 d . . . . .
C13 C 0.1496(2) 0.60625(19) 0.40927(18) 0.0295(5) Uani 1 1 d . . . . .
H13 H 0.1292 0.6174 0.4606 0.035 Uiso 1 1 calc R . . . .
C14 C 0.14222(19) 0.63281(17) 0.25255(17) 0.0253(5) Uani 1 1 d . . . . .
C15 C 0.50518(18) 0.54337(16) 0.68835(16) 0.0215(5) Uani 1 1 d . . . . .
C16 C 0.1151(2) 0.6482(2) 0.3304(2) 0.0317(5) Uani 1 1 d . . . . .
H16 H 0.0721 0.6881 0.3293 0.038 Uiso 1 1 calc R . . . .
C17 C 0.47703(18) 0.37190(17) 0.89343(16) 0.0221(5) Uani 1 1 d . . . . .
C18 C 0.12981(19) 0.16841(17) 0.74522(18) 0.0256(5) Uani 1 1 d . . . . .
H18 H 0.0660 0.1202 0.7254 0.031 Uiso 1 1 calc R . . . .
C19 C 0.17086(18) 0.42983(17) 0.50366(17) 0.0223(5) Uani 1 1 d . . . . .
C20 C 0.9417(2) 0.69433(19) 0.8286(2) 0.0320(6) Uani 1 1 d . . . . .
H20 H 0.9226 0.6370 0.7840 0.038 Uiso 1 1 calc R . . . .
C21 C 0.49383(19) 0.16930(17) 1.14664(17) 0.0250(5) Uani 1 1 d . . . . .
C22 C 0.07647(18) 0.24540(16) 0.60208(17) 0.0224(5) Uani 1 1 d . . . . .
C23 C -0.20418(18) 0.04223(17) 0.48115(17) 0.0242(5) Uani 1 1 d . . . . .
C24 C 0.01536(19) 0.32123(18) 0.45865(18) 0.0269(5) Uani 1 1 d . . . . .
H24 H -0.0556 0.2829 0.4250 0.032 Uiso 1 1 calc R . . . .
C25 C 0.52913(19) 0.60557(17) 0.62989(17) 0.0252(5) Uani 1 1 d . . . . .
H25 H 0.5967 0.6446 0.6428 0.030 Uiso 1 1 calc R . . . .
C26 C 0.57978(18) 0.53548(16) 0.77855(16) 0.0208(4) Uani 1 1 d . . . . .
C27 C 0.4022(2) 0.27215(19) 1.05833(19) 0.0324(6) Uani 1 1 d . . . . .
H27 H 0.3598 0.3130 1.0549 0.039 Uiso 1 1 calc R . . . .
C28 C 0.63628(19) 0.47186(18) 0.93137(18) 0.0273(5) Uani 1 1 d . . . . .
H28 H 0.7086 0.5068 0.9625 0.033 Uiso 1 1 calc R . . . .
C29 C 0.68509(18) 0.59468(16) 0.81300(17) 0.0217(5) Uani 1 1 d . . . . .
C30 C 0.43664(19) 0.59771(17) 0.55296(17) 0.0261(5) Uani 1 1 d . . . . .
H30 H 0.4270 0.6310 0.5023 0.031 Uiso 1 1 calc R . . . .
C31 C 0.29571(18) 0.26407(16) 0.82732(17) 0.0213(4) Uani 1 1 d . . . . .
C32 C -0.37308(19) -0.03185(17) 0.47730(18) 0.0257(5) Uani 1 1 d . . . . .
H32 H -0.4253 -0.0300 0.5003 0.031 Uiso 1 1 calc R . . . .
C33 C 1.06995(18) 0.84478(17) 0.92005(18) 0.0244(5) Uani 1 1 d . . . . .
C34 C 1.0379(2) 0.75978(19) 0.8551(2) 0.0328(6) Uani 1 1 d . . . . .
H34 H 1.0837 0.7461 0.8279 0.039 Uiso 1 1 calc R . . . .
C35 C 0.24841(19) 0.50065(17) 0.49775(16) 0.0224(5) Uani 1 1 d . . . . .
C36 C 1.0008(2) 0.86110(18) 0.95876(19) 0.0292(5) Uani 1 1 d . . . . .
H36 H 1.0203 0.9180 1.0040 0.035 Uiso 1 1 calc R . . . .
C37 C 0.4325(2) 0.2303(2) 1.13798(19) 0.0342(6) Uani 1 1 d . . . . .
H37 H 0.4106 0.2438 1.1878 0.041 Uiso 1 1 calc R . . . .
C38 C 0.21917(19) 0.18459(17) 0.82845(17) 0.0251(5) Uani 1 1 d . . . . .
H38 H 0.2295 0.1501 0.8782 0.030 Uiso 1 1 calc R . . . .
C39 C 0.06243(19) 0.39431(18) 0.43073(17) 0.0264(5) Uani 1 1 d . . . . .
H39 H 0.0303 0.4175 0.3743 0.032 Uiso 1 1 calc R . . . .
C40 C -0.10760(19) 0.11652(18) 0.52258(17) 0.0265(5) Uani 1 1 d . . . . .
C41 C -0.02438(18) 0.17657(17) 0.55872(17) 0.0246(5) Uani 1 1 d . . . . .
C42 C 0.40011(18) 0.30004(16) 0.89848(17) 0.0217(5) Uani 1 1 d . . . . .
C43 C -0.48631(18) -0.19514(17) 0.37059(17) 0.0257(5) Uani 1 1 d . . . . .
C44 C 0.35558(18) 0.52937(16) 0.56245(16) 0.0219(5) Uani 1 1 d . . . . .
C45 C -0.31104(19) -0.10864(17) 0.37644(18) 0.0272(5) Uani 1 1 d . . . . .
H45 H -0.3203 -0.1605 0.3292 0.033 Uiso 1 1 calc R . . . .
C46 C 0.58543(19) 0.40745(19) 0.96549(18) 0.0283(5) Uani 1 1 d . . . . .
H46 H 0.6156 0.3892 1.0256 0.034 Uiso 1 1 calc R . . . .
C47 C -0.2204(2) -0.03445(18) 0.41109(19) 0.0294(5) Uani 1 1 d . . . . .
H47 H -0.1690 -0.0358 0.3870 0.035 Uiso 1 1 calc R . . . .
C48 C 1.17830(19) 0.91317(18) 0.94901(19) 0.0288(5) Uani 1 1 d . . . . .
C49 C -0.5422(2) -0.21326(19) 0.25875(19) 0.0347(6) Uani 1 1 d . . . . .
H49A H -0.5654 -0.1591 0.2394 0.052 Uiso 1 1 calc GR . . . .
H49B H -0.6036 -0.2685 0.2341 0.052 Uiso 1 1 calc GR . . . .
H49C H -0.4933 -0.2237 0.2314 0.052 Uiso 1 1 calc GR . . . .
C50 C 0.1335(2) 0.6498(2) 0.08581(19) 0.0372(6) Uani 1 1 d . . . . .
H50A H 0.2107 0.6673 0.1133 0.056 Uiso 1 1 calc GR . . . .
H50B H 0.1066 0.6817 0.0326 0.056 Uiso 1 1 calc GR . . . .
H50C H 0.1049 0.5822 0.0605 0.056 Uiso 1 1 calc GR . . . .
C51 C 0.0995(2) 0.67852(19) 0.16570(18) 0.0301(5) Uani 1 1 d . . . . .
C52 C 0.1569(2) 0.5691(2) 0.8211(2) 0.0331(6) Uani 1 1 d . . . . .
H52A H 0.1824 0.5835 0.8929 0.040 Uiso 1 1 calc R . . . .
H52B H 0.0802 0.5617 0.7901 0.040 Uiso 1 1 calc R . . . .
C53 C -0.5655(2) -0.1817(2) 0.4113(2) 0.0353(6) Uani 1 1 d . . . . .
H53A H -0.5321 -0.1729 0.4825 0.053 Uiso 1 1 calc GR . . . .
H53B H -0.6272 -0.2368 0.3835 0.053 Uiso 1 1 calc GR . . . .
H53C H -0.5878 -0.1266 0.3940 0.053 Uiso 1 1 calc GR . . . .
C54 C -0.4500(2) -0.27992(18) 0.4011(2) 0.0340(6) Uani 1 1 d . . . . .
H54A H -0.3968 -0.2875 0.3783 0.051 Uiso 1 1 calc GR . . . .
H54B H -0.5106 -0.3360 0.3720 0.051 Uiso 1 1 calc GR . . . .
H54C H -0.4195 -0.2704 0.4723 0.051 Uiso 1 1 calc GR . . . .
C55 C 0.4922(3) 0.1935(2) 0.9917(2) 0.0428(7) Uani 1 1 d . . . . .
H55 H 0.5139 0.1800 0.9417 0.051 Uiso 1 1 calc R . . . .
C56 C 0.5636(3) 0.0407(2) 1.2179(2) 0.0422(7) Uani 1 1 d . . . . .
H56A H 0.5053 -0.0053 1.1623 0.063 Uiso 1 1 calc GR . . . .
H56B H 0.5825 0.0138 1.2759 0.063 Uiso 1 1 calc GR . . . .
H56C H 0.6248 0.0581 1.2032 0.063 Uiso 1 1 calc GR . . . .
C57 C 0.5300(2) 0.12680(18) 1.23720(18) 0.0289(5) Uani 1 1 d . . . . .
C58 C 0.5213(3) 0.1506(2) 1.0706(2) 0.0425(7) Uani 1 1 d . . . . .
H58 H 0.5608 0.1074 1.0723 0.051 Uiso 1 1 calc R . . . .
C59 C 1.1963(2) 0.9267(2) 0.8582(2) 0.0386(6) Uani 1 1 d . . . . .
H59A H 1.1927 0.8667 0.8230 0.058 Uiso 1 1 calc GR . . . .
H59B H 1.2660 0.9707 0.8781 0.058 Uiso 1 1 calc GR . . . .
H59C H 1.1418 0.9515 0.8155 0.058 Uiso 1 1 calc GR . . . .
C60 C 0.1397(2) 0.78496(19) 0.2014(2) 0.0377(6) Uani 1 1 d . . . . .
H60A H 0.1172 0.8035 0.2517 0.057 Uiso 1 1 calc GR . . . .
H60B H 0.1106 0.8142 0.1464 0.057 Uiso 1 1 calc GR . . . .
H60C H 0.2169 0.8051 0.2288 0.057 Uiso 1 1 calc GR . . . .
C61 C 1.1886(2) 1.0099(2) 1.0023(2) 0.0425(7) Uani 1 1 d . . . . .
H61A H 1.1303 1.0323 0.9622 0.064 Uiso 1 1 calc GR . . . .
H61B H 1.2558 1.0534 1.0135 0.064 Uiso 1 1 calc GR . . . .
H61C H 1.1863 1.0058 1.0650 0.064 Uiso 1 1 calc GR . . . .
C62 C 1.2633(2) 0.8739(2) 1.0146(2) 0.0416(7) Uani 1 1 d . . . . .
H62A H 1.2515 0.8638 1.0722 0.062 Uiso 1 1 calc GR . . . .
H62B H 1.3330 0.9181 1.0352 0.062 Uiso 1 1 calc GR . . . .
H62C H 1.2599 0.8144 0.9784 0.062 Uiso 1 1 calc GR . . . .
C63 C 0.1808(3) 0.4820(2) 0.7875(3) 0.0455(8) Uani 1 1 d . . . . .
H63A H 0.1892 0.4423 0.8361 0.055 Uiso 1 1 calc R . . . .
H63B H 0.1229 0.4454 0.7242 0.055 Uiso 1 1 calc R . . . .
C64 C 0.2157(2) 0.6450(2) 0.7888(3) 0.0414(7) Uani 1 1 d . . . . .
H64A H 0.1656 0.6681 0.7376 0.050 Uiso 1 1 calc R . . . .
H64B H 0.2625 0.6980 0.8446 0.050 Uiso 1 1 calc R . . . .
C65 C 0.2792(3) 0.6003(2) 0.7494(3) 0.0471(8) Uani 1 1 d . . . . .
H65A H 0.2483 0.5905 0.6773 0.057 Uiso 1 1 calc R . . . .
H65B H 0.3527 0.6407 0.7764 0.057 Uiso 1 1 calc R . . . .
C66 C 0.6233(3) 0.1989(2) 1.3216(2) 0.0514(9) Uani 1 1 d . . . . .
H66A H 0.6825 0.2154 1.3041 0.077 Uiso 1 1 calc GR . . . .
H66B H 0.6446 0.1727 1.3800 0.077 Uiso 1 1 calc GR . . . .
H66C H 0.6026 0.2548 1.3349 0.077 Uiso 1 1 calc GR . . . .
C67 C -0.0217(2) 0.6483(2) 0.1208(2) 0.0424(7) Uani 1 1 d . . . . .
H67A H -0.0481 0.5804 0.0968 0.064 Uiso 1 1 calc GR . . . .
H67B H -0.0490 0.6787 0.0665 0.064 Uiso 1 1 calc GR . . . .
H67C H -0.0451 0.6664 0.1706 0.064 Uiso 1 1 calc GR . . . .
C68 C 0.4404(3) 0.0981(3) 1.2681(3) 0.0520(9) Uani 1 1 d . . . . .
H68A H 0.4220 0.1536 1.2874 0.078 Uiso 1 1 calc GR . . . .
H68B H 0.4632 0.0678 1.3233 0.078 Uiso 1 1 calc GR . . . .
H68C H 0.3785 0.0546 1.2132 0.078 Uiso 1 1 calc GR . . . .
C69 C 0.1367(3) 0.0494(3) 0.2682(3) 0.0544(9) Uani 1 1 d . . . . .
H69C H 0.1259 0.0418 0.1993 0.065 Uiso 0.5 1 calc R . P A 2
H69D H 0.1653 -0.0009 0.2945 0.065 Uiso 0.5 1 calc R . P A 2
H69A H 0.1013 0.0508 0.1984 0.065 Uiso 0.5 1 calc R . P B 1
H69B H 0.1728 0.0000 0.2740 0.065 Uiso 0.5 1 calc R . P B 1
C70 C 0.2144(3) 0.1423(3) 0.3259(3) 0.0532(8) Uani 1 1 d . . . . .
H70A H 0.2830 0.1347 0.3692 0.064 Uiso 1 1 calc R . . . .
H70B H 0.2256 0.1828 0.2820 0.064 Uiso 1 1 calc R . . . .
C71 C 0.0657(3) 0.1110(3) 0.3617(3) 0.0585(9) Uani 1 1 d . . . . .
H71C H 0.0743 0.0798 0.4170 0.070 Uiso 0.5 1 calc R . P C 2
H71D H 0.0085 0.1407 0.3518 0.070 Uiso 0.5 1 calc R . P C 2
H71A H 0.0623 0.0981 0.4227 0.070 Uiso 0.5 1 calc R . P D 1
H71B H 0.0044 0.1327 0.3249 0.070 Uiso 0.5 1 calc R . P D 1
C72 C 0.1650(3) 0.1826(3) 0.3842(3) 0.0662(11) Uani 1 1 d . . . . .
H72A H 0.2123 0.1967 0.4548 0.079 Uiso 1 1 calc R . . . .
H72B H 0.1506 0.2407 0.3657 0.079 Uiso 1 1 calc R . . . .
O2 O 0.0642(8) 0.0328(8) 0.3072(7) 0.061(2) Uani 0.5 1 d . . P E 1
O3 O 0.0377(8) 0.0418(8) 0.2728(6) 0.0523(19) Uani 0.5 1 d . . P E 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 O1 2.1715(17) . ?
Zn1 N2 2.0599(19) . ?
Zn1 N4 2.0575(18) . ?
Zn1 N1 2.0698(19) . ?
Zn1 N3 2.0531(19) . ?
O1 C63 1.428(3) . ?
O1 C65 1.427(3) . ?
N2 C7 1.367(3) . ?
N2 C31 1.380(3) . ?
N4 C15 1.363(3) . ?
N4 C44 1.382(3) . ?
N1 C10 1.365(3) . ?
N1 C19 1.368(3) . ?
N3 C5 1.367(3) . ?
N3 C17 1.373(3) . ?
C1 H1 0.9500 . ?
C1 C4 1.396(3) . ?
C1 C14 1.393(4) . ?
C2 C8 1.390(4) . ?
C2 C12 1.435(3) . ?
C2 C20 1.396(4) . ?
C3 C4 1.388(3) . ?
C3 C13 1.395(3) . ?
C3 C35 1.498(3) . ?
C4 H4 0.9500 . ?
C5 C26 1.412(3) . ?
C5 C28 1.441(3) . ?
C6 C27 1.386(4) . ?
C6 C42 1.493(3) . ?
C6 C55 1.382(4) . ?
C7 C18 1.439(3) . ?
C7 C22 1.408(3) . ?
C8 H8 0.9500 . ?
C8 C36 1.380(3) . ?
C9 C32 1.382(3) . ?
C9 C43 1.537(3) . ?
C9 C45 1.402(3) . ?
C10 C22 1.415(3) . ?
C10 C24 1.435(3) . ?
C11 H11 0.9500 . ?
C11 C23 1.396(3) . ?
C11 C32 1.388(3) . ?
C12 C29 1.204(3) . ?
C13 H13 0.9500 . ?
C13 C16 1.390(4) . ?
C14 C16 1.401(4) . ?
C14 C51 1.536(3) . ?
C15 C25 1.441(3) . ?
C15 C26 1.413(3) . ?
C16 H16 0.9500 . ?
C17 C42 1.401(3) . ?
C17 C46 1.444(3) . ?
C18 H18 0.9500 . ?
C18 C38 1.356(4) . ?
C19 C35 1.403(3) . ?
C19 C39 1.449(3) . ?
C20 H20 0.9500 . ?
C20 C34 1.387(4) . ?
C21 C37 1.391(4) . ?
C21 C57 1.539(3) . ?
C21 C58 1.386(4) . ?
C22 C41 1.433(3) . ?
C23 C40 1.433(3) . ?
C23 C47 1.395(4) . ?
C24 H24 0.9500 . ?
C24 C39 1.362(4) . ?
C25 H25 0.9500 . ?
C25 C30 1.356(3) . ?
C26 C29 1.430(3) . ?
C27 H27 0.9500 . ?
C27 C37 1.393(4) . ?
C28 H28 0.9500 . ?
C28 C46 1.359(4) . ?
C30 H30 0.9500 . ?
C30 C44 1.442(3) . ?
C31 C38 1.445(3) . ?
C31 C42 1.401(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(4) . ?
C33 C36 1.392(4) . ?
C33 C48 1.530(3) . ?
C34 H34 0.9500 . ?
C35 C44 1.399(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.205(4) . ?
C43 C49 1.536(3) . ?
C43 C53 1.536(3) . ?
C43 C54 1.535(4) . ?
C45 H45 0.9500 . ?
C45 C47 1.384(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C59 1.534(4) . ?
C48 C61 1.536(4) . ?
C48 C62 1.529(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.536(4) . ?
C51 C60 1.535(4) . ?
C51 C67 1.537(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C63 1.514(4) . ?
C52 C64 1.514(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C58 1.393(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C57 1.520(4) . ?
C57 C66 1.528(4) . ?
C57 C68 1.532(4) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.504(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69C 0.9900 . ?
C69 H69D 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.500(6) . ?
C69 O2 1.383(12) . ?
C69 O3 1.434(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C72 1.495(5) . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.476(5) . ?
C71 O2 1.356(13) . ?
C71 O3 1.471(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?

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
N2 Zn1 O1 97.27(7) . . ?
N2 Zn1 N1 89.35(8) . . ?
N4 Zn1 O1 97.60(7) . . ?
N4 Zn1 N2 165.09(8) . . ?
N4 Zn1 N1 88.43(8) . . ?
N1 Zn1 O1 94.07(7) . . ?
N3 Zn1 O1 98.71(7) . . ?
N3 Zn1 N2 88.82(8) . . ?
N3 Zn1 N4 90.10(8) . . ?
N3 Zn1 N1 167.22(8) . . ?
C63 O1 Zn1 116.87(16) . . ?
C65 O1 Zn1 119.13(16) . . ?
C65 O1 C63 107.3(2) . . ?
C7 N2 Zn1 127.04(15) . . ?
C7 N2 C31 106.57(18) . . ?
C31 N2 Zn1 126.36(15) . . ?
C15 N4 Zn1 126.31(15) . . ?
C15 N4 C44 106.52(18) . . ?
C44 N4 Zn1 126.80(15) . . ?
C10 N1 Zn1 126.85(15) . . ?
C10 N1 C19 106.45(19) . . ?
C19 N1 Zn1 126.34(16) . . ?
C5 N3 Zn1 126.14(15) . . ?
C5 N3 C17 106.57(18) . . ?
C17 N3 Zn1 126.72(15) . . ?
C4 C1 H1 119.3 . . ?
C14 C1 H1 119.3 . . ?
C14 C1 C4 121.3(2) . . ?
C8 C2 C12 120.7(2) . . ?
C8 C2 C20 118.2(2) . . ?
C20 C2 C12 121.1(2) . . ?
C4 C3 C13 117.8(2) . . ?
C4 C3 C35 121.2(2) . . ?
C13 C3 C35 121.0(2) . . ?
C1 C4 H4 119.4 . . ?
C3 C4 C1 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
N3 C5 C26 125.3(2) . . ?
N3 C5 C28 110.3(2) . . ?
C26 C5 C28 124.4(2) . . ?
C27 C6 C42 121.4(2) . . ?
C55 C6 C27 116.8(2) . . ?
C55 C6 C42 121.9(2) . . ?
N2 C7 C18 110.1(2) . . ?
N2 C7 C22 125.5(2) . . ?
C22 C7 C18 124.4(2) . . ?
C2 C8 H8 119.5 . . ?
C36 C8 C2 121.0(2) . . ?
C36 C8 H8 119.5 . . ?
C32 C9 C43 123.8(2) . . ?
C32 C9 C45 117.2(2) . . ?
C45 C9 C43 119.0(2) . . ?
N1 C10 C22 125.1(2) . . ?
N1 C10 C24 110.5(2) . . ?
C22 C10 C24 124.4(2) . . ?
C23 C11 H11 119.8 . . ?
C32 C11 H11 119.8 . . ?
C32 C11 C23 120.4(2) . . ?
C29 C12 C2 177.8(3) . . ?
C3 C13 H13 119.5 . . ?
C16 C13 C3 121.0(2) . . ?
C16 C13 H13 119.5 . . ?
C1 C14 C16 117.2(2) . . ?
C1 C14 C51 123.3(2) . . ?
C16 C14 C51 119.5(2) . . ?
N4 C15 C25 110.2(2) . . ?
N4 C15 C26 125.5(2) . . ?
C26 C15 C25 124.3(2) . . ?
C13 C16 C14 121.5(2) . . ?
C13 C16 H16 119.3 . . ?
C14 C16 H16 119.3 . . ?
N3 C17 C42 125.5(2) . . ?
N3 C17 C46 109.4(2) . . ?
C42 C17 C46 125.1(2) . . ?
C7 C18 H18 126.6 . . ?
C38 C18 C7 106.9(2) . . ?
C38 C18 H18 126.6 . . ?
N1 C19 C35 125.5(2) . . ?
N1 C19 C39 109.7(2) . . ?
C35 C19 C39 124.7(2) . . ?
C2 C20 H20 120.0 . . ?
C34 C20 C2 119.9(2) . . ?
C34 C20 H20 120.0 . . ?
C37 C21 C57 121.0(2) . . ?
C58 C21 C37 116.4(2) . . ?
C58 C21 C57 122.5(2) . . ?
C7 C22 C10 125.8(2) . . ?
C7 C22 C41 117.2(2) . . ?
C10 C22 C41 117.0(2) . . ?
C11 C23 C40 120.6(2) . . ?
C47 C23 C11 118.3(2) . . ?
C47 C23 C40 121.0(2) . . ?
C10 C24 H24 126.7 . . ?
C39 C24 C10 106.6(2) . . ?
C39 C24 H24 126.7 . . ?
C15 C25 H25 126.6 . . ?
C30 C25 C15 106.8(2) . . ?
C30 C25 H25 126.6 . . ?
C5 C26 C15 125.8(2) . . ?
C5 C26 C29 117.5(2) . . ?
C15 C26 C29 116.6(2) . . ?
C6 C27 H27 119.3 . . ?
C6 C27 C37 121.3(2) . . ?
C37 C27 H27 119.3 . . ?
C5 C28 H28 126.8 . . ?
C46 C28 C5 106.4(2) . . ?
C46 C28 H28 126.8 . . ?
C12 C29 C26 176.6(3) . . ?
C25 C30 H30 126.4 . . ?
C25 C30 C44 107.2(2) . . ?
C44 C30 H30 126.4 . . ?
N2 C31 C38 109.2(2) . . ?
N2 C31 C42 125.9(2) . . ?
C42 C31 C38 124.8(2) . . ?
C9 C32 C11 122.0(2) . . ?
C9 C32 H32 119.0 . . ?
C11 C32 H32 119.0 . . ?
C34 C33 C36 116.6(2) . . ?
C34 C33 C48 120.2(2) . . ?
C36 C33 C48 123.1(2) . . ?
C20 C34 C33 122.4(2) . . ?
C20 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C19 C35 C3 117.2(2) . . ?
C44 C35 C3 117.5(2) . . ?
C44 C35 C19 125.3(2) . . ?
C8 C36 C33 121.8(2) . . ?
C8 C36 H36 119.1 . . ?
C33 C36 H36 119.1 . . ?
C21 C37 C27 121.9(2) . . ?
C21 C37 H37 119.0 . . ?
C27 C37 H37 119.0 . . ?
C18 C38 C31 107.2(2) . . ?
C18 C38 H38 126.4 . . ?
C31 C38 H38 126.4 . . ?
C19 C39 H39 126.6 . . ?
C24 C39 C19 106.8(2) . . ?
C24 C39 H39 126.6 . . ?
C41 C40 C23 177.5(3) . . ?
C40 C41 C22 177.9(3) . . ?
C17 C42 C6 117.7(2) . . ?
C17 C42 C31 125.0(2) . . ?
C31 C42 C6 117.3(2) . . ?
C49 C43 C9 109.54(19) . . ?
C53 C43 C9 111.7(2) . . ?
C53 C43 C49 108.4(2) . . ?
C54 C43 C9 109.0(2) . . ?
C54 C43 C49 109.6(2) . . ?
C54 C43 C53 108.6(2) . . ?
N4 C44 C30 109.3(2) . . ?
N4 C44 C35 125.2(2) . . ?
C35 C44 C30 125.5(2) . . ?
C9 C45 H45 119.2 . . ?
C47 C45 C9 121.6(2) . . ?
C47 C45 H45 119.2 . . ?
C17 C46 H46 126.3 . . ?
C28 C46 C17 107.3(2) . . ?
C28 C46 H46 126.3 . . ?
C23 C47 H47 119.8 . . ?
C45 C47 C23 120.5(2) . . ?
C45 C47 H47 119.8 . . ?
C33 C48 C59 110.6(2) . . ?
C33 C48 C61 111.8(2) . . ?
C33 C48 C62 108.9(2) . . ?
C59 C48 C61 106.7(2) . . ?
C62 C48 C59 108.9(2) . . ?
C62 C48 C61 109.9(2) . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C50 C51 C14 111.8(2) . . ?
C50 C51 C67 108.1(2) . . ?
C60 C51 C14 109.4(2) . . ?
C60 C51 C50 109.3(2) . . ?
C60 C51 C67 108.9(2) . . ?
C67 C51 C14 109.3(2) . . ?
H52A C52 H52B 108.9 . . ?
C63 C52 H52A 110.9 . . ?
C63 C52 H52B 110.9 . . ?
C63 C52 C64 104.5(2) . . ?
C64 C52 H52A 110.9 . . ?
C64 C52 H52B 110.9 . . ?
C43 C53 H53A 109.5 . . ?
C43 C53 H53B 109.5 . . ?
C43 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C43 C54 H54A 109.5 . . ?
C43 C54 H54B 109.5 . . ?
C43 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C6 C55 H55 119.0 . . ?
C6 C55 C58 122.0(2) . . ?
C58 C55 H55 119.0 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
C56 C57 C21 111.8(2) . . ?
C56 C57 C66 108.6(3) . . ?
C56 C57 C68 107.8(2) . . ?
C66 C57 C21 109.4(2) . . ?
C66 C57 C68 108.7(3) . . ?
C68 C57 C21 110.5(2) . . ?
C21 C58 C55 121.5(3) . . ?
C21 C58 H58 119.3 . . ?
C55 C58 H58 119.3 . . ?
C48 C59 H59A 109.5 . . ?
C48 C59 H59B 109.5 . . ?
C48 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C51 C60 H60A 109.5 . . ?
C51 C60 H60B 109.5 . . ?
C51 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C48 C61 H61A 109.5 . . ?
C48 C61 H61B 109.5 . . ?
C48 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C48 C62 H62A 109.5 . . ?
C48 C62 H62B 109.5 . . ?
C48 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O1 C63 C52 106.1(2) . . ?
O1 C63 H63A 110.5 . . ?
O1 C63 H63B 110.5 . . ?
C52 C63 H63A 110.5 . . ?
C52 C63 H63B 110.5 . . ?
H63A C63 H63B 108.7 . . ?
C52 C64 H64A 110.6 . . ?
C52 C64 H64B 110.6 . . ?
H64A C64 H64B 108.8 . . ?
C65 C64 C52 105.5(2) . . ?
C65 C64 H64A 110.6 . . ?
C65 C64 H64B 110.6 . . ?
O1 C65 C64 107.1(2) . . ?
O1 C65 H65A 110.3 . . ?
O1 C65 H65B 110.3 . . ?
C64 C65 H65A 110.3 . . ?
C64 C65 H65B 110.3 . . ?
H65A C65 H65B 108.5 . . ?
C57 C66 H66A 109.5 . . ?
C57 C66 H66B 109.5 . . ?
C57 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C51 C67 H67A 109.5 . . ?
C51 C67 H67B 109.5 . . ?
C51 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C57 C68 H68A 109.5 . . ?
C57 C68 H68B 109.5 . . ?
C57 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H69C C69 H69D 108.1 . . ?
H69A C69 H69B 108.7 . . ?
C70 C69 H69C 109.5 . . ?
C70 C69 H69D 109.5 . . ?
C70 C69 H69A 110.5 . . ?
C70 C69 H69B 110.5 . . ?
O2 C69 H69A 110.5 . . ?
O2 C69 H69B 110.5 . . ?
O2 C69 C70 106.2(5) . . ?
O3 C69 H69C 109.5 . . ?
O3 C69 H69D 109.5 . . ?
O3 C69 C70 110.7(5) . . ?
C69 C70 H70A 110.8 . . ?
C69 C70 H70B 110.8 . . ?
H70A C70 H70B 108.9 . . ?
C72 C70 C69 104.7(3) . . ?
C72 C70 H70A 110.8 . . ?
C72 C70 H70B 110.8 . . ?
H71C C71 H71D 108.2 . . ?
H71A C71 H71B 108.5 . . ?
C72 C71 H71C 109.8 . . ?
C72 C71 H71D 109.8 . . ?
C72 C71 H71A 110.2 . . ?
C72 C71 H71B 110.2 . . ?
O2 C71 H71A 110.2 . . ?
O2 C71 H71B 110.2 . . ?
O2 C71 C72 107.4(6) . . ?
O3 C71 H71C 109.8 . . ?
O3 C71 H71D 109.8 . . ?
O3 C71 C72 109.6(5) . . ?
C70 C72 H72A 110.5 . . ?
C70 C72 H72B 110.5 . . ?
C71 C72 C70 106.0(3) . . ?
C71 C72 H72A 110.5 . . ?
C71 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
C71 O2 C69 112.9(8) . . ?
C69 O3 C71 103.6(6) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ZWP405_123K
_database_code_depnum_ccdc_archive 'CCDC 1910505'
loop_
_audit_author_name
_audit_author_address
'Prescimone A.'
;Universitaet Basel
Switzerland
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-05-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6949

_oxford_structure_analysis_title 'ZWP405_123K_0m in P-1'
_chemical_name_systematic        
'[5,15-dimesityl-10,20-bis((trimethylsilyl)ethynyl)porphyrinato]zinc(II)'
_chemical_melting_point          'not measured'
_chemical_compound_source        'Patrick Zwick'

_exptl_crystal_recrystallization_method 
; 
THF / MeOH
;

_refine_special_details          
; 
? 
;

# start Validation Reply Form
_vrf_PLAT411_ZWP405_123K         
;
PROBLEM: Short Inter H...H Contact  H32      ..H321             1.76 Ang.  
RESPONSE:  ALL the H atoms have been placed geometrically.
Moreover this alert is caused by H atoms that belong to THF solvent molecules
and one of them is disordered thus not even present 50% of the time.
;
#end of refcif 
_cell_length_a                   10.0930(6)
_cell_length_b                   12.9691(8)
_cell_length_c                   13.7220(8)
_cell_angle_alpha                111.916(3)
_cell_angle_beta                 107.689(3)
_cell_angle_gamma                94.609(3)
_cell_volume                     1548.96(17)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.2541 0.3302 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn -1.5491 0.6778 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C96 H96 N8 O4 Si4 Zn2 
# Dc =      1.79 Fooo =    876.00 Mu =     23.08 M =   1668.97
# Found Formula = C68 H88 N4 O5 Si2 Zn1 
# Dc =      1.25 FOOO =    622.00 Mu =     13.31 M =   1163.02

_chemical_formula_sum            'C68 H88 N4 O5 Si2 Zn1'
_chemical_formula_moiety         'C68 H88 N4 O5 Si2 Zn1'
_chemical_formula_weight         1163.02


_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.130

_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             622
_exptl_absorpt_coefficient_mu    1.331

# Sheldrick geometric approximatio 0.85 0.96 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      123
_diffrn_reflns_number            16711
_diffrn_reflns_av_unetI/netI     0.101
_reflns_number_total             5605
_diffrn_reflns_av_R_equivalents  0.064
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5605 
# Theoretical number of reflections is about 11849 


_diffrn_reflns_theta_min         3.723
_diffrn_reflns_theta_max         70.441
_diffrn_measured_fraction_theta_max 0.946

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.976


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -12
_reflns_limit_h_max              11
_reflns_limit_k_min              -15
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.96
_refine_diff_density_max         1.13


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5571
_oxford_refine_ls_R_factor_ref   0.0996
_refine_ls_wR_factor_ref         0.2281
_refine_ls_goodness_of_fit_ref   0.9320
_refine_ls_shift/su_max          0.0002538
_refine_ls_shift/su_mean         0.0000147


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5577
_refine_ls_R_factor_all          0.0999
_refine_ls_wR_factor_all         0.2288

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4342
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_gt          0.2113


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² + 6.78P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.0000 0.0000 0.0000 0.0273 1.0000 Uani S . . . . .
Si1 Si -0.56306(13) -0.57123(10) -0.22220(10) 0.0311 1.0000 Uani . . . . . .
N1 N 0.1634(4) 0.1028(3) 0.1484(3) 0.0247 1.0000 Uani . . . . . .
N2 N -0.0541(4) -0.0986(3) 0.0758(3) 0.0252 1.0000 Uani . . . . . .
O1 O -0.1582(4) 0.1173(3) 0.0498(3) 0.0453 1.0000 Uani . . . . . .
C4 C 0.2028(4) 0.0884(3) 0.2470(3) 0.0240 1.0000 Uani . . . . . .
C5 C 0.1337(4) 0.0020(4) 0.2647(3) 0.0247 1.0000 Uani . . . . . .
C6 C 0.1933(4) 0.0020(3) 0.3793(3) 0.0236 1.0000 Uani . . . . . .
C7 C 0.1543(4) 0.0721(3) 0.4677(3) 0.0254 1.0000 Uani . . . . . .
C8 C 0.2079(5) 0.0672(4) 0.5718(3) 0.0308 1.0000 Uani . . . . . .
C9 C 0.2978(5) -0.0037(4) 0.5915(4) 0.0334 1.0000 Uani . . . . . .
C10 C 0.3502(6) -0.0081(5) 0.7059(4) 0.0495 1.0000 Uani . . . . . .
C11 C 0.3355(5) -0.0713(4) 0.5035(4) 0.0336 1.0000 Uani . . . . . .
C12 C 0.2848(4) -0.0705(3) 0.3976(4) 0.0289 1.0000 Uani . . . . . .
C13 C 0.3275(5) -0.1466(4) 0.3045(4) 0.0413 1.0000 Uani . . . . . .
C14 C 0.0583(5) 0.1516(4) 0.4523(4) 0.0326 1.0000 Uani . . . . . .
C15 C 0.0167(4) -0.0850(3) 0.1842(3) 0.0238 1.0000 Uani . . . . . .
C17 C -0.1600(4) -0.1929(3) 0.0265(3) 0.0253 1.0000 Uani . . . . . .
C18 C -0.1586(5) -0.2424(4) 0.1050(3) 0.0282 1.0000 Uani . . . . . .
C19 C -0.0501(5) -0.1760(4) 0.2023(3) 0.0277 1.0000 Uani . . . . . .
C20 C -0.2578(4) -0.2389(3) -0.0868(3) 0.0255 1.0000 Uani . . . . . .
C21 C -0.2581(4) -0.1941(4) -0.1664(3) 0.0256 1.0000 Uani . . . . . .
C22 C -0.3626(4) -0.2407(4) -0.2801(3) 0.0277 1.0000 Uani . . . . . .
C23 C -0.3267(4) -0.1751(3) -0.3294(3) 0.0265 1.0000 Uani . . . . . .
C24 C -0.3612(4) -0.3411(4) -0.1243(3) 0.0284 1.0000 Uani . . . . . .
C25 C -0.4468(5) -0.4284(4) -0.1585(3) 0.0308 1.0000 Uani . . . . . .
C27 C -0.5549(6) -0.6457(4) -0.3646(4) 0.0452 1.0000 Uani . . . . . .
C28 C -0.4958(6) -0.6480(4) -0.1330(4) 0.0400 1.0000 Uani . . . . . .
C29 C -0.7488(5) -0.5585(5) -0.2349(5) 0.0458 1.0000 Uani . . . . . .
O30 O 0.7739(12) 0.4557(10) 0.4650(10) 0.182(4) 1.0000 Uiso . . . . . .
C31 C 0.8612(16) 0.5534(13) 0.5828(12) 0.153(5) 1.0000 Uiso . . . . . .
C32 C 0.8471(15) 0.5081(11) 0.6553(11) 0.135(4) 1.0000 Uiso . . . . . .
C33 C 0.8408(11) 0.3816(9) 0.5946(8) 0.101(3) 1.0000 Uiso . . . . . .
C34 C 0.7642(13) 0.3557(11) 0.4830(10) 0.123(4) 1.0000 Uiso . . . . . .
C35 C -0.3079(14) 0.0549(11) 0.0117(11) 0.061(3) 0.5000 Uiso . . . . 2 .
C36 C -0.1268(18) 0.2081(15) 0.1409(15) 0.084(4) 0.5000 Uiso . . . . 2 .
C37 C -0.3796(13) 0.1461(11) 0.0621(11) 0.055(3) 0.5000 Uiso . . . . 2 .
C38 C -0.2583(17) 0.2365(15) 0.1598(13) 0.073(4) 0.5000 Uiso . . . . 2 .
C39 C -0.1784(13) 0.1566(11) 0.1586(10) 0.056(3) 0.5000 Uiso . . . . 1 .
C40 C -0.3214(18) 0.1868(15) 0.1402(14) 0.070(4) 0.5000 Uiso . . . . 1 .
C41 C -0.3606(13) 0.2027(11) 0.0383(10) 0.054(3) 0.5000 Uiso . . . . 1 .
C42 C -0.2747(11) 0.1397(9) -0.0247(9) 0.044(2) 0.5000 Uiso . . . . 1 .
O2 O 0.1442(12) 0.5764(9) 0.0072(9) 0.079(3) 0.5000 Uiso . . . . . .
C2 C -0.0754(15) 0.4651(12) -0.1194(13) 0.063(3) 0.5000 Uiso . . . . . .
C3 C 0.0248(14) 0.5744(12) -0.0810(11) 0.063(3) 0.5000 Uiso . . . . . .
C16 C 0.0911(15) 0.5289(12) 0.0692(13) 0.059(3) 0.5000 Uiso . . . . . .
C1 C -0.0506(16) 0.4528(13) -0.0083(13) 0.068(3) 0.5000 Uiso . . . . . .
H81 H 0.1816 0.1144 0.6317 0.0369 1.0000 Uiso R . . . . .
H101 H 0.4105 -0.0608 0.7048 0.0594 1.0000 Uiso R . . . . .
H102 H 0.4020 0.0654 0.7622 0.0594 1.0000 Uiso R . . . . .
H103 H 0.2709 -0.0315 0.7221 0.0594 1.0000 Uiso R . . . . .
H111 H 0.3982 -0.1198 0.5158 0.0403 1.0000 Uiso R . . . . .
H131 H 0.3891 -0.1894 0.3316 0.0497 1.0000 Uiso R . . . . .
H132 H 0.3755 -0.1014 0.2794 0.0497 1.0000 Uiso R . . . . .
H133 H 0.2448 -0.1970 0.2436 0.0497 1.0000 Uiso R . . . . .
H141 H 0.0441 0.1916 0.5208 0.0392 1.0000 Uiso R . . . . .
H142 H 0.1008 0.2044 0.4318 0.0392 1.0000 Uiso R . . . . .
H143 H -0.0309 0.1091 0.3946 0.0392 1.0000 Uiso R . . . . .
H181 H -0.2219 -0.3089 0.0910 0.0339 1.0000 Uiso R . . . . .
H191 H -0.0227 -0.1869 0.2698 0.0333 1.0000 Uiso R . . . . .
H221 H -0.4404 -0.3043 -0.3134 0.0333 1.0000 Uiso R . . . . .
H231 H -0.3745 -0.1847 -0.4044 0.0318 1.0000 Uiso R . . . . .
H271 H -0.6137 -0.7202 -0.4007 0.0544 1.0000 Uiso R . . . . .
H272 H -0.5875 -0.6043 -0.4082 0.0544 1.0000 Uiso R . . . . .
H273 H -0.4593 -0.6507 -0.3577 0.0544 1.0000 Uiso R . . . . .
H281 H -0.5554 -0.7218 -0.1655 0.0480 1.0000 Uiso R . . . . .
H282 H -0.4964 -0.6066 -0.0596 0.0480 1.0000 Uiso R . . . . .
H283 H -0.4013 -0.6547 -0.1284 0.0480 1.0000 Uiso R . . . . .
H291 H -0.8084 -0.6323 -0.2678 0.0550 1.0000 Uiso R . . . . .
H292 H -0.7514 -0.5169 -0.1622 0.0550 1.0000 Uiso R . . . . .
H293 H -0.7816 -0.5197 -0.2811 0.0550 1.0000 Uiso R . . . . .
H311 H 0.9584 0.5719 0.5917 0.1841 1.0000 Uiso R . . . . .
H312 H 0.8226 0.6195 0.5940 0.1841 1.0000 Uiso R . . . . .
H321 H 0.9266 0.5418 0.7241 0.1619 1.0000 Uiso R . . . . .
H322 H 0.7620 0.5194 0.6700 0.1619 1.0000 Uiso R . . . . .
H331 H 0.9339 0.3676 0.6040 0.1216 1.0000 Uiso R . . . . .
H332 H 0.7933 0.3383 0.6217 0.1216 1.0000 Uiso R . . . . .
H341 H 0.8022 0.3021 0.4362 0.1484 1.0000 Uiso R . . . . .
H342 H 0.6671 0.3242 0.4653 0.1484 1.0000 Uiso R . . . . .
H351 H -0.3503 0.0211 -0.0682 0.0733 0.5000 Uiso R . . . 2 .
H352 H -0.3119 -0.0022 0.0390 0.0733 0.5000 Uiso R . . . 2 .
H361 H -0.0760 0.2693 0.1354 0.1008 0.5000 Uiso R . . . 2 .
H362 H -0.0691 0.1953 0.2025 0.1008 0.5000 Uiso R . . . 2 .
H371 H -0.4463 0.1184 0.0876 0.0664 0.5000 Uiso R . . . 2 .
H372 H -0.4267 0.1744 0.0093 0.0664 0.5000 Uiso R . . . 2 .
H381 H -0.2661 0.3093 0.1608 0.0876 0.5000 Uiso R . . . 2 .
H382 H -0.2582 0.2364 0.2290 0.0876 0.5000 Uiso R . . . 2 .
H391 H -0.1056 0.2212 0.2132 0.0670 0.5000 Uiso R . . . 1 .
H392 H -0.1761 0.0973 0.1835 0.0670 0.5000 Uiso R . . . 1 .
H401 H -0.3156 0.2551 0.2016 0.0839 0.5000 Uiso R . . . 1 .
H402 H -0.3898 0.1271 0.1332 0.0839 0.5000 Uiso R . . . 1 .
H411 H -0.4596 0.1727 -0.0039 0.0654 0.5000 Uiso R . . . 1 .
H412 H -0.3386 0.2814 0.0546 0.0654 0.5000 Uiso R . . . 1 .
H421 H -0.2386 0.1840 -0.0563 0.0523 0.5000 Uiso R . . . 1 .
H422 H -0.3335 0.0695 -0.0832 0.0523 0.5000 Uiso R . . . 1 .
H21 H -0.1711 0.4692 -0.1525 0.0762 0.5000 Uiso R . . . . .
H22 H -0.0527 0.4038 -0.1718 0.0762 0.5000 Uiso R . . . . .
H31 H -0.0174 0.6369 -0.0542 0.0753 0.5000 Uiso R . . . . .
H32 H 0.0519 0.5770 -0.1407 0.0753 0.5000 Uiso R . . . . .
H11 H -0.1227 0.4761 0.0207 0.0811 0.5000 Uiso . . . . . .
H12 H -0.0492 0.3760 -0.0192 0.0811 0.5000 Uiso . . . . . .
H161 H 0.0813 0.5878 0.1318 0.0715 0.5000 Uiso . . . . . .
H162 H 0.1542 0.4865 0.0954 0.0715 0.5000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.16744(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . O1 2_555 2.368(4) yes
Zn1 . N2 2_555 2.059(3) yes
Zn1 . N1 2_555 2.055(3) yes
Zn1 . N1 . 2.055(3) yes
Zn1 . N2 . 2.059(3) yes
Zn1 . O1 . 2.368(4) yes
Si1 . C25 . 1.842(4) yes
Si1 . C27 . 1.860(5) yes
Si1 . C28 . 1.861(5) yes
Si1 . C29 . 1.856(5) yes
N1 . C21 2_555 1.354(5) yes
N1 . C4 . 1.376(5) yes
N2 . C15 . 1.376(5) yes
N2 . C17 . 1.352(5) yes
C4 . C23 2_555 1.439(5) yes
C4 . C5 . 1.408(6) yes
C5 . C6 . 1.503(5) yes
C5 . C15 . 1.396(6) yes
C6 . C7 . 1.406(6) yes
C6 . C12 . 1.405(6) yes
C7 . C8 . 1.394(6) yes
C7 . C14 . 1.498(6) yes
C8 . C9 . 1.383(7) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.521(6) yes
C9 . C11 . 1.384(7) yes
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . C12 . 1.391(6) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.501(6) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . C19 . 1.451(5) yes
C17 . C18 . 1.443(6) yes
C17 . C20 . 1.423(5) yes
C18 . C19 . 1.350(6) yes
C18 . H181 . 0.950 no
C19 . H191 . 0.950 no
C20 . C21 . 1.416(6) yes
C20 . C24 . 1.432(6) yes
C21 . C22 . 1.452(5) yes
C22 . C23 . 1.356(6) yes
C22 . H221 . 0.950 no
C23 . H231 . 0.950 no
C24 . C25 . 1.203(6) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H283 . 0.950 no
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
O30 . C31 . 1.556(16) yes
O30 . C34 . 1.409(14) yes
C31 . C32 . 1.364(17) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . C33 . 1.524(15) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . C34 . 1.382(13) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C37 . 1.494(18) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . C38 . 1.48(2) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C37 . C38 . 1.506(19) yes
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . C40 . 1.498(19) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . C41 . 1.430(19) yes
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C41 . C42 . 1.487(16) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
O2 . H12 2_565 1.201 no
O2 . H11 2_565 0.624 no
O2 . C1 2_565 0.995(16) yes
O2 . C3 . 1.416(16) yes
O2 . C16 . 1.417(19) yes
C2 . H162 2_565 1.105 no
C2 . C1 2_565 1.69(2) yes
C2 . H161 2_565 0.635 no
C2 . C3 . 1.483(19) yes
C2 . C1 . 1.54(2) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . H12 2_565 1.215 no
C3 . C1 2_565 1.35(2) yes
C3 . C16 2_565 1.79(2) yes
C3 . H31 . 0.950 no
C3 . H32 . 0.950 no
C16 . H21 2_565 1.172 no
C16 . C1 2_565 0.938(17) yes
C16 . C1 . 1.489(19) yes
C16 . H161 . 0.951 no
C16 . H162 . 0.950 no
C1 . H11 . 0.949 no
C1 . H12 . 0.951 no
H21 . H162 2_565 0.734 no
H22 . H161 2_565 0.673 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 2_555 Zn1 . N2 2_555 91.25(13) yes
O1 2_555 Zn1 . N1 2_555 91.10(13) yes
N2 2_555 Zn1 . N1 2_555 89.84(13) yes
O1 2_555 Zn1 . N1 . 88.90(13) yes
N2 2_555 Zn1 . N1 . 90.16(13) yes
N1 2_555 Zn1 . N1 . 179.99 yes
O1 2_555 Zn1 . N2 . 88.75(13) yes
N2 2_555 Zn1 . N2 . 179.99 yes
N1 2_555 Zn1 . N2 . 90.16(13) yes
N1 . Zn1 . N2 . 89.84(13) yes
O1 2_555 Zn1 . O1 . 180.00 yes
N2 2_555 Zn1 . O1 . 88.75(13) yes
N1 2_555 Zn1 . O1 . 88.90(13) yes
N1 . Zn1 . O1 . 91.10(13) yes
N2 . Zn1 . O1 . 91.25(13) yes
C25 . Si1 . C27 . 106.7(2) yes
C25 . Si1 . C28 . 109.1(2) yes
C27 . Si1 . C28 . 110.8(3) yes
C25 . Si1 . C29 . 109.8(2) yes
C27 . Si1 . C29 . 109.8(3) yes
C28 . Si1 . C29 . 110.6(2) yes
C21 2_555 N1 . Zn1 . 126.6(3) yes
C21 2_555 N1 . C4 . 106.6(3) yes
Zn1 . N1 . C4 . 126.7(3) yes
Zn1 . N2 . C15 . 126.2(3) yes
Zn1 . N2 . C17 . 126.5(3) yes
C15 . N2 . C17 . 107.1(3) yes
C23 2_555 C4 . N1 . 109.5(3) yes
C23 2_555 C4 . C5 . 125.0(4) yes
N1 . C4 . C5 . 125.5(3) yes
C4 . C5 . C6 . 117.1(3) yes
C4 . C5 . C15 . 125.6(4) yes
C6 . C5 . C15 . 117.3(3) yes
C5 . C6 . C7 . 120.1(4) yes
C5 . C6 . C12 . 120.2(4) yes
C7 . C6 . C12 . 119.7(4) yes
C6 . C7 . C8 . 118.6(4) yes
C6 . C7 . C14 . 121.6(4) yes
C8 . C7 . C14 . 119.9(4) yes
C7 . C8 . C9 . 122.6(4) yes
C7 . C8 . H81 . 118.7 no
C9 . C8 . H81 . 118.7 no
C8 . C9 . C10 . 120.5(5) yes
C8 . C9 . C11 . 117.8(4) yes
C10 . C9 . C11 . 121.7(5) yes
C9 . C10 . H101 . 109.5 no
C9 . C10 . H102 . 109.5 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C9 . C11 . C12 . 122.1(4) yes
C9 . C11 . H111 . 118.9 no
C12 . C11 . H111 . 118.9 no
C6 . C12 . C11 . 119.2(4) yes
C6 . C12 . C13 . 120.8(4) yes
C11 . C12 . C13 . 120.0(4) yes
C12 . C13 . H131 . 109.5 no
C12 . C13 . H132 . 109.5 no
H131 . C13 . H132 . 109.5 no
C12 . C13 . H133 . 109.5 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
C7 . C14 . H141 . 109.5 no
C7 . C14 . H142 . 109.5 no
H141 . C14 . H142 . 109.5 no
C7 . C14 . H143 . 109.5 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C5 . C15 . N2 . 126.1(4) yes
C5 . C15 . C19 . 125.0(4) yes
N2 . C15 . C19 . 108.9(3) yes
N2 . C17 . C18 . 110.1(3) yes
N2 . C17 . C20 . 125.6(4) yes
C18 . C17 . C20 . 124.3(4) yes
C17 . C18 . C19 . 106.9(4) yes
C17 . C18 . H181 . 126.6 no
C19 . C18 . H181 . 126.5 no
C15 . C19 . C18 . 107.0(4) yes
C15 . C19 . H191 . 126.5 no
C18 . C19 . H191 . 126.5 no
C17 . C20 . C21 . 125.3(4) yes
C17 . C20 . C24 . 117.3(4) yes
C21 . C20 . C24 . 117.3(3) yes
C20 . C21 . N1 2_555 125.7(4) yes
C20 . C21 . C22 . 123.9(4) yes
N1 2_555 C21 . C22 . 110.4(3) yes
C21 . C22 . C23 . 106.1(4) yes
C21 . C22 . H221 . 127.0 no
C23 . C22 . H221 . 126.9 no
C4 2_555 C23 . C22 . 107.4(3) yes
C4 2_555 C23 . H231 . 126.3 no
C22 . C23 . H231 . 126.3 no
C20 . C24 . C25 . 178.1(5) yes
Si1 . C25 . C24 . 172.1(4) yes
Si1 . C27 . H271 . 109.5 no
Si1 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
Si1 . C27 . H273 . 109.5 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
Si1 . C28 . H281 . 109.5 no
Si1 . C28 . H282 . 109.5 no
H281 . C28 . H282 . 109.5 no
Si1 . C28 . H283 . 109.5 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
Si1 . C29 . H291 . 109.5 no
Si1 . C29 . H292 . 109.5 no
H291 . C29 . H292 . 109.5 no
Si1 . C29 . H293 . 109.5 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C31 . O30 . C34 . 105.4(11) yes
O30 . C31 . C32 . 103.1(12) yes
O30 . C31 . H311 . 111.0 no
C32 . C31 . H311 . 111.0 no
O30 . C31 . H312 . 111.0 no
C32 . C31 . H312 . 111.1 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . C33 . 104.9(12) yes
C31 . C32 . H321 . 110.6 no
C33 . C32 . H321 . 110.6 no
C31 . C32 . H322 . 110.6 no
C33 . C32 . H322 . 110.6 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . C34 . 103.8(10) yes
C32 . C33 . H331 . 110.9 no
C34 . C33 . H331 . 110.9 no
C32 . C33 . H332 . 110.8 no
C34 . C33 . H332 . 110.9 no
H331 . C33 . H332 . 109.5 no
O30 . C34 . C33 . 109.5(11) yes
O30 . C34 . H341 . 109.4 no
C33 . C34 . H341 . 109.4 no
O30 . C34 . H342 . 109.5 no
C33 . C34 . H342 . 109.5 no
H341 . C34 . H342 . 109.5 no
O1 . C35 . C37 . 103.4(9) yes
O1 . C35 . H351 . 110.9 no
C37 . C35 . H351 . 110.9 no
O1 . C35 . H352 . 111.0 no
C37 . C35 . H352 . 111.1 no
H351 . C35 . H352 . 109.5 no
O1 . C36 . C38 . 109.9(14) yes
O1 . C36 . H361 . 109.7 no
C38 . C36 . H361 . 109.8 no
O1 . C36 . H362 . 109.0 no
C38 . C36 . H362 . 108.9 no
H361 . C36 . H362 . 109.5 no
C35 . C37 . C38 . 103.4(11) yes
C35 . C37 . H371 . 110.9 no
C38 . C37 . H371 . 110.7 no
C35 . C37 . H372 . 111.0 no
C38 . C37 . H372 . 111.2 no
H371 . C37 . H372 . 109.5 no
C37 . C38 . C36 . 105.9(13) yes
C37 . C38 . H381 . 110.1 no
C36 . C38 . H381 . 109.8 no
C37 . C38 . H382 . 110.6 no
C36 . C38 . H382 . 110.8 no
H381 . C38 . H382 . 109.5 no
O1 . C39 . C40 . 107.2(10) yes
O1 . C39 . H391 . 110.2 no
C40 . C39 . H391 . 110.3 no
O1 . C39 . H392 . 109.9 no
C40 . C39 . H392 . 109.8 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . C41 . 106.9(12) yes
C39 . C40 . H401 . 109.9 no
C41 . C40 . H401 . 110.1 no
C39 . C40 . H402 . 110.4 no
C41 . C40 . H402 . 110.1 no
H401 . C40 . H402 . 109.5 no
C40 . C41 . C42 . 105.3(11) yes
C40 . C41 . H411 . 110.5 no
C42 . C41 . H411 . 110.6 no
C40 . C41 . H412 . 110.5 no
C42 . C41 . H412 . 110.4 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . O1 . 110.0(8) yes
C41 . C42 . H421 . 109.4 no
O1 . C42 . H421 . 109.4 no
C41 . C42 . H422 . 109.3 no
O1 . C42 . H422 . 109.3 no
H421 . C42 . H422 . 109.5 no
H12 2_565 O2 . H11 2_565 112.6 no
H12 2_565 O2 . C1 2_565 50.3 no
H11 2_565 O2 . C1 2_565 67.3 no
H12 2_565 O2 . C3 . 54.6 no
H11 2_565 O2 . C3 . 80.5 no
C1 2_565 O2 . C3 . 65.7(13) yes
H12 2_565 O2 . C16 . 77.4 no
H11 2_565 O2 . C16 . 70.7 no
C1 2_565 O2 . C16 . 41.3(11) yes
C3 . O2 . C16 . 107.0(11) yes
H162 2_565 C2 . C1 2_565 90.2 no
H162 2_565 C2 . H161 2_565 123.9 no
C1 2_565 C2 . H161 2_565 112.7 no
H162 2_565 C2 . C3 . 89.0 no
C1 2_565 C2 . C3 . 50.0(8) yes
H161 2_565 C2 . C3 . 145.2 no
H162 2_565 C2 . C1 . 83.7 no
C1 2_565 C2 . C1 . 52.3(11) yes
H161 2_565 C2 . C1 . 74.0 no
C3 . C2 . C1 . 101.9(12) yes
H162 2_565 C2 . H21 . 41.0 no
C1 2_565 C2 . H21 . 131.0 no
H161 2_565 C2 . H21 . 102.1 no
C3 . C2 . H21 . 111.3 no
C1 . C2 . H21 . 111.3 no
H162 2_565 C2 . H22 . 150.2 no
C1 2_565 C2 . H22 . 119.5 no
H161 2_565 C2 . H22 . 45.0 no
C3 . C2 . H22 . 111.4 no
C1 . C2 . H22 . 111.4 no
H21 . C2 . H22 . 109.5 no
C2 . C3 . O2 . 105.0(11) yes
C2 . C3 . H12 2_565 105.7 no
O2 . C3 . H12 2_565 53.7 no
C2 . C3 . C1 2_565 73.0(11) yes
O2 . C3 . C1 2_565 42.0(8) yes
H12 2_565 C3 . C1 2_565 43.0 no
C2 . C3 . C16 2_565 23.4(7) yes
O2 . C3 . C16 2_565 93.2(10) yes
H12 2_565 C3 . C16 2_565 82.4 no
C1 2_565 C3 . C16 2_565 54.3(9) yes
C2 . C3 . H31 . 110.6 no
O2 . C3 . H31 . 110.5 no
H12 2_565 C3 . H31 . 60.1 no
C1 2_565 C3 . H31 . 97.5 no
C16 2_565 C3 . H31 . 97.1 no
C2 . C3 . H32 . 110.5 no
O2 . C3 . H32 . 110.6 no
H12 2_565 C3 . H32 . 143.4 no
C1 2_565 C3 . H32 . 148.5 no
C16 2_565 C3 . H32 . 134.0 no
H31 . C3 . H32 . 109.5 no
H21 2_565 C16 . O2 . 118.7 no
H21 2_565 C16 . C3 2_565 83.7 no
O2 . C16 . C3 2_565 153.2(12) yes
H21 2_565 C16 . C1 2_565 161.3 no
O2 . C16 . C1 2_565 44.5(12) yes
C3 2_565 C16 . C1 2_565 114.9(16) yes
H21 2_565 C16 . C1 . 130.8 no
O2 . C16 . C1 . 107.2(15) yes
C3 2_565 C16 . C1 . 47.7(9) yes
C1 2_565 C16 . C1 . 67.9(17) yes
H21 2_565 C16 . H161 . 71.2 no
O2 . C16 . H161 . 110.0 no
C3 2_565 C16 . H161 . 90.5 no
C1 2_565 C16 . H161 . 104.6 no
C1 . C16 . H161 . 110.0 no
H21 2_565 C16 . H162 . 38.8 no
O2 . C16 . H162 . 110.1 no
C3 2_565 C16 . H162 . 77.3 no
C1 2_565 C16 . H162 . 143.8 no
C1 . C16 . H162 . 110.1 no
H161 . C16 . H162 . 109.4 no
C2 . C1 . C16 . 104.6(13) yes
C2 . C1 . C2 2_565 127.7(11) yes
C16 . C1 . C2 2_565 25.6(7) yes
C2 . C1 . C3 2_565 170.9(15) yes
C16 . C1 . C3 2_565 78.0(13) yes
C2 2_565 C1 . C3 2_565 57.0(10) yes
C2 . C1 . O2 2_565 108.8(15) yes
C16 . C1 . O2 2_565 140.8(18) yes
C2 2_565 C1 . O2 2_565 115.4(16) yes
C3 2_565 C1 . O2 2_565 72.3(13) yes
C2 . C1 . C16 2_565 19.8(12) yes
C16 . C1 . C16 2_565 112.1(17) yes
C2 2_565 C1 . C16 2_565 129.2(18) yes
C3 2_565 C1 . C16 2_565 165.8(20) yes
O2 2_565 C1 . C16 2_565 94.2(18) yes
C2 . C1 . H11 . 110.8 no
C16 . C1 . H11 . 110.7 no
C2 2_565 C1 . H11 . 89.9 no
C3 2_565 C1 . H11 . 75.7 no
O2 2_565 C1 . H11 . 37.3 no
C2 . C1 . H12 . 110.6 no
C16 . C1 . H12 . 110.6 no
C2 2_565 C1 . H12 . 106.1 no
C3 2_565 C1 . H12 . 60.6 no
O2 2_565 C1 . H12 . 76.2 no
C16 2_565 C1 . H11 . 91.0 no
C16 2_565 C1 . H12 . 121.2 no
H11 . C1 . H12 . 109.5 no
C16 2_565 H21 . H162 2_565 54.1 no
C16 2_565 H21 . C2 . 38.5 no
H162 2_565 H21 . C2 . 80.9 no
H161 2_565 H22 . C2 . 41.8 no
C1 . H11 . O2 2_565 75.3 no
O2 2_565 H12 . C3 2_565 71.8 no
O2 2_565 H12 . C1 . 53.6 no
C3 2_565 H12 . C1 . 76.4 no
H22 2_565 H161 . C16 . 141.6 no
H22 2_565 H161 . C2 2_565 93.1 no
C16 . H161 . C2 2_565 50.2 no
C2 2_565 H162 . H21 2_565 58.1 no
C2 2_565 H162 . C16 . 40.8 no
H21 2_565 H162 . C16 . 87.2 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C28 . H283 . O2 2_555 145 0.95 2.49 3.315(13) yes
C32 . H321 . C3 1_656 147 0.95 2.41 3.246(13) yes
C36 . H361 . C3 2_565 161 0.95 2.47 3.386(13) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-3 1 0 x .
-3 1 1 x .
-2 -2 1 x .
-2 -3 1 x .
3 -1 1 x .
-4 -5 2 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1910504'
loop_
_audit_author_name
_audit_author_address
'Prescimone A.'
;Universitaet Basel
Switzerland
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-05-08
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title 'ZWP404_123K_0m in P-1'
_chemical_name_systematic        
5,15-bis(4-(tert-butyl)phenyl)-10,20-bis((trimethylsilyl)ethynyl)-porphyrin
_chemical_melting_point          ?
_chemical_compound_source        'Patrick Zwick'

_exptl_crystal_recrystallization_method 
; 
THF / MeOH
;

_refine_special_details          
; 
? 
;
#end of refcif 
_cell_length_a                   10.1051(6)
_cell_length_b                   15.0628(8)
_cell_length_c                   15.6570(9)
_cell_angle_alpha                71.6998(19)
_cell_angle_beta                 78.9052(19)
_cell_angle_gamma                77.5688(19)
_cell_volume                     2189.5(2)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.2541 0.3302 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C50 H54 N4 Si2 
# Dc =      1.16 Fooo =    820.00 Mu =     10.20 M =    767.18
# Found Formula = C50 H54 N4 Si2 
# Dc =      1.16 FOOO =    820.00 Mu =     10.20 M =    767.18

_chemical_formula_sum            'C50 H54 N4 Si2'
_chemical_formula_moiety         'C50 H54 N4 Si2'
_chemical_formula_weight         767.18


_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      5
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    1.020

# Sheldrick geometric approximatio 0.90 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.90
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            22699
_reflns_number_total             7968
_diffrn_reflns_av_R_equivalents  0.023
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7968 
# Theoretical number of reflections is about 16681 


_diffrn_reflns_theta_min         3.000
_diffrn_reflns_theta_max         70.220
_diffrn_measured_fraction_theta_max 0.955

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.973


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -11
_reflns_limit_h_max              12
_reflns_limit_k_min              -17
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.60
_refine_diff_density_max         0.90


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     8
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7930
_oxford_refine_ls_R_factor_ref   0.0562
_refine_ls_wR_factor_ref         0.1127
_refine_ls_goodness_of_fit_ref   0.9088
_refine_ls_shift/su_max          0.0014804
_refine_ls_shift/su_mean         0.0000431


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7931
_refine_ls_R_factor_all          0.0562
_refine_ls_wR_factor_all         0.1127

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7466
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_gt          0.1125


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.29 2.77 0.606 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Si1 Si 0.30399(5) 0.45787(4) 0.45594(3) 0.0293 1.0000 Uani . . . . . .
C2 C 0.35216(19) 0.57157(13) 0.38150(13) 0.0302 1.0000 Uani . . . . . .
C3 C 0.38929(18) 0.64530(13) 0.33758(12) 0.0277 1.0000 Uani . . . . . .
C4 C 0.43238(17) 0.73439(12) 0.28733(12) 0.0247 1.0000 Uani . . . . . .
C5 C 0.38428(17) 0.81045(12) 0.32591(11) 0.0234 1.0000 Uani . . . . . .
N1 N 0.41164(14) 0.90051(10) 0.28988(9) 0.0232 1.0000 Uani . . . . . .
C7 C 0.35358(17) 0.94710(12) 0.35453(11) 0.0228 1.0000 Uani . . . . . .
C8 C 0.28857(18) 0.88324(13) 0.43314(11) 0.0259 1.0000 Uani . . . . . .
C9 C 0.30598(18) 0.79970(13) 0.41517(12) 0.0263 1.0000 Uani . . . . . .
C10 C 0.36148(17) 1.04074(12) 0.34852(11) 0.0242 1.0000 Uani . . . . . .
C11 C 0.43030(18) 1.10173(12) 0.27472(12) 0.0255 1.0000 Uani D . . . . .
N4 N 0.49878(15) 1.07998(10) 0.19744(10) 0.0255 1.0000 Uani D . . . . .
C13 C 0.54902(18) 1.15751(12) 0.13889(12) 0.0267 1.0000 Uani D . . . . .
C14 C 0.62262(18) 1.16348(12) 0.05188(12) 0.0274 1.0000 Uani . . . . . .
C15 C 0.6617(2) 1.25345(13) 0.00075(12) 0.0314 1.0000 Uani . . . . . .
C16 C 0.6999(2) 1.32719(14) -0.04167(13) 0.0360 1.0000 Uani . . . . . .
Si2 Si 0.77454(7) 1.43392(4) -0.10653(4) 0.0373 1.0000 Uani . . . . . .
C18 C 0.6441(3) 1.51953(16) -0.17382(18) 0.0543 1.0000 Uani . . . . . .
C19 C 0.9280(3) 1.39734(19) -0.1823(2) 0.0649 1.0000 Uani . . . . . .
C20 C 0.8224(5) 1.4840(2) -0.0256(2) 0.0955 1.0000 Uani . . . . . .
C21 C 0.66685(18) 1.08823(13) 0.01261(12) 0.0274 1.0000 Uani . . . . . .
N3 N 0.65120(15) 0.99632(10) 0.05372(10) 0.0255 1.0000 Uani . . . . . .
C23 C 0.72252(18) 0.94683(13) -0.00544(12) 0.0271 1.0000 Uani . . . . . .
C24 C 0.73986(18) 0.84821(13) 0.01017(12) 0.0264 1.0000 Uani . . . . . .
C25 C 0.66968(18) 0.78725(13) 0.08288(12) 0.0267 1.0000 Uani D . . . . .
N2 N 0.57306(15) 0.81407(10) 0.14868(10) 0.0248 1.0000 Uani D . . . . .
C27 C 0.52532(18) 0.73627(12) 0.20778(12) 0.0263 1.0000 Uani D . . . . .
C28 C 0.5937(2) 0.65573(13) 0.17764(13) 0.0320 1.0000 Uani . . . . . .
C29 C 0.6828(2) 0.68653(13) 0.10235(13) 0.0323 1.0000 Uani . . . . . .
C30 C 0.84001(18) 0.80685(12) -0.05644(11) 0.0264 1.0000 Uani . . . . . .
C31 C 0.97857(19) 0.81247(14) -0.06791(12) 0.0307 1.0000 Uani . . . . . .
C32 C 1.06934(19) 0.77990(14) -0.13398(12) 0.0307 1.0000 Uani . . . . . .
C33 C 1.02636(18) 0.74190(12) -0.19274(11) 0.0264 1.0000 Uani . . . . . .
C34 C 1.1301(2) 0.71005(13) -0.26746(12) 0.0318 1.0000 Uani . . . . . .
C35 C 1.2084(2) 0.79132(15) -0.32273(13) 0.0391 1.0000 Uani . . . . . .
C36 C 1.2314(2) 0.62326(15) -0.22377(14) 0.0402 1.0000 Uani . . . . . .
C37 C 1.0600(2) 0.68368(16) -0.33249(14) 0.0425 1.0000 Uani . . . . . .
C38 C 0.8889(2) 0.73481(14) -0.17969(13) 0.0325 1.0000 Uani . . . . . .
C39 C 0.79743(19) 0.76577(14) -0.11235(13) 0.0323 1.0000 Uani . . . . . .
C40 C 0.7799(2) 1.01113(14) -0.08782(13) 0.0340 1.0000 Uani . . . . . .
C41 C 0.7452(2) 1.09820(14) -0.07685(13) 0.0345 1.0000 Uani . . . . . .
C42 C 0.51161(19) 1.23190(13) 0.18139(12) 0.0299 1.0000 Uani . . . . . .
C43 C 0.43906(19) 1.19824(13) 0.26414(12) 0.0294 1.0000 Uani . . . . . .
C44 C 0.29733(18) 1.07573(12) 0.42881(11) 0.0244 1.0000 Uani . . . . . .
C45 C 0.15730(18) 1.08145(13) 0.45871(12) 0.0290 1.0000 Uani . . . . . .
C46 C 0.10080(18) 1.10493(14) 0.53841(13) 0.0306 1.0000 Uani . . . . . .
C47 C 0.18149(18) 1.12315(13) 0.59212(12) 0.0276 1.0000 Uani . . . . . .
C48 C 0.32047(18) 1.12067(13) 0.56010(12) 0.0276 1.0000 Uani . . . . . .
C49 C 0.37737(18) 1.09809(12) 0.47994(12) 0.0269 1.0000 Uani . . . . . .
C50 C 0.1215(2) 1.13934(16) 0.68482(14) 0.0368 1.0000 Uani . . . . . .
C51 C 0.1339(5) 1.0400(3) 0.75638(19) 0.0982 1.0000 Uani . . . . . .
C52 C 0.2035(3) 1.1926(3) 0.7140(2) 0.0956 1.0000 Uani . . . . . .
C53 C -0.0252(3) 1.1830(3) 0.6898(2) 0.0918 1.0000 Uani . . . . . .
C54 C 0.4498(2) 0.36293(15) 0.44190(16) 0.0454 1.0000 Uani . . . . . .
C55 C 0.1500(3) 0.4371(2) 0.42145(16) 0.0520 1.0000 Uani . . . . . .
C56 C 0.2686(2) 0.46626(16) 0.57446(14) 0.0426 1.0000 Uani . . . . . .
H81 H 0.2429 0.8989 0.4873 0.0320 1.0000 Uiso R . . . . .
H91 H 0.2755 0.7463 0.4529 0.0328 1.0000 Uiso R . . . . .
H181 H 0.6786 1.5776 -0.2041 0.0830 1.0000 Uiso R . . . . .
H182 H 0.5610 1.5336 -0.1347 0.0840 1.0000 Uiso R . . . . .
H183 H 0.6238 1.4914 -0.2188 0.0842 1.0000 Uiso R . . . . .
H191 H 0.9739 1.4520 -0.2126 0.0974 1.0000 Uiso R . . . . .
H192 H 0.9877 1.3474 -0.1437 0.0973 1.0000 Uiso R . . . . .
H193 H 0.8906 1.3744 -0.2246 0.0975 1.0000 Uiso R . . . . .
H201 H 0.8673 1.5382 -0.0610 0.1370 1.0000 Uiso R . . . . .
H202 H 0.7379 1.5029 0.0120 0.1369 1.0000 Uiso R . . . . .
H203 H 0.8851 1.4345 0.0105 0.1378 1.0000 Uiso R . . . . .
H281 H 0.5788 0.5932 0.2075 0.0411 1.0000 Uiso R . . . . .
H291 H 0.7431 0.6488 0.0671 0.0405 1.0000 Uiso R . . . . .
H311 H 1.0103 0.8425 -0.0313 0.0372 1.0000 Uiso R . . . . .
H321 H 1.1644 0.7824 -0.1410 0.0389 1.0000 Uiso R . . . . .
H351 H 1.2685 0.7710 -0.3707 0.0601 1.0000 Uiso R . . . . .
H353 H 1.2595 0.8100 -0.2853 0.0599 1.0000 Uiso R . . . . .
H352 H 1.1430 0.8463 -0.3488 0.0609 1.0000 Uiso R . . . . .
H361 H 1.2987 0.6062 -0.2699 0.0600 1.0000 Uiso R . . . . .
H363 H 1.2780 0.6387 -0.1816 0.0613 1.0000 Uiso R . . . . .
H362 H 1.1871 0.5678 -0.1904 0.0608 1.0000 Uiso R . . . . .
H371 H 1.1303 0.6674 -0.3804 0.0662 1.0000 Uiso R . . . . .
H373 H 0.9965 0.7384 -0.3637 0.0652 1.0000 Uiso R . . . . .
H372 H 1.0143 0.6269 -0.3000 0.0658 1.0000 Uiso R . . . . .
H381 H 0.8572 0.7070 -0.2187 0.0401 1.0000 Uiso R . . . . .
H391 H 0.7026 0.7594 -0.1051 0.0388 1.0000 Uiso R . . . . .
H401 H 0.8287 0.9945 -0.1383 0.0419 1.0000 Uiso R . . . . .
H411 H 0.7668 1.1554 -0.1178 0.0420 1.0000 Uiso R . . . . .
H421 H 0.5321 1.2924 0.1564 0.0381 1.0000 Uiso R . . . . .
H431 H 0.4019 1.2322 0.3082 0.0377 1.0000 Uiso R . . . . .
H451 H 0.0996 1.0679 0.4227 0.0340 1.0000 Uiso R . . . . .
H461 H 0.0055 1.1096 0.5558 0.0379 1.0000 Uiso R . . . . .
H481 H 0.3755 1.1354 0.5933 0.0330 1.0000 Uiso R . . . . .
H491 H 0.4735 1.0950 0.4604 0.0341 1.0000 Uiso R . . . . .
H512 H 0.0990 1.0504 0.8165 0.1440 1.0000 Uiso R . . . . .
H511 H 0.2287 1.0083 0.7514 0.1445 1.0000 Uiso R . . . . .
H513 H 0.0734 1.0078 0.7396 0.1446 1.0000 Uiso R . . . . .
H522 H 0.1670 1.2004 0.7733 0.1439 1.0000 Uiso R . . . . .
H521 H 0.1992 1.2552 0.6710 0.1450 1.0000 Uiso R . . . . .
H523 H 0.2973 1.1608 0.7159 0.1451 1.0000 Uiso R . . . . .
H533 H -0.0574 1.1914 0.7510 0.1315 1.0000 Uiso R . . . . .
H532 H -0.0225 1.2494 0.6424 0.1291 1.0000 Uiso R . . . . .
H531 H -0.0757 1.1395 0.6767 0.1332 1.0000 Uiso R . . . . .
H543 H 0.4285 0.3005 0.4774 0.0692 1.0000 Uiso R . . . . .
H542 H 0.5283 0.3745 0.4626 0.0696 1.0000 Uiso R . . . . .
H541 H 0.4686 0.3648 0.3791 0.0696 1.0000 Uiso R . . . . .
H553 H 0.1278 0.3800 0.4641 0.0763 1.0000 Uiso R . . . . .
H552 H 0.0743 0.4874 0.4219 0.0775 1.0000 Uiso R . . . . .
H551 H 0.1759 0.4270 0.3620 0.0776 1.0000 Uiso R . . . . .
H563 H 0.2431 0.4086 0.6175 0.0670 1.0000 Uiso R . . . . .
H562 H 0.3473 0.4840 0.5902 0.0671 1.0000 Uiso R . . . . .
H561 H 0.1904 0.5159 0.5798 0.0673 1.0000 Uiso R . . . . .
H41 H 0.506(2) 1.0263(11) 0.1886(11) 0.0332(19) 1.0000 Uiso D . . . . .
H21 H 0.5464(19) 0.8709(11) 0.1522(12) 0.0320(19) 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.16898(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 . C2 . 1.8480(19) yes
Si1 . C54 . 1.852(2) yes
Si1 . C55 . 1.858(2) yes
Si1 . C56 . 1.860(2) yes
C2 . C3 . 1.203(3) yes
C3 . C4 . 1.437(2) yes
C4 . C5 . 1.413(2) yes
C4 . C27 . 1.405(2) yes
C5 . N1 . 1.362(2) yes
C5 . C9 . 1.447(2) yes
N1 . C7 . 1.379(2) yes
C7 . C8 . 1.445(2) yes
C7 . C10 . 1.403(2) yes
C8 . C9 . 1.342(3) yes
C8 . H81 . 0.956 no
C9 . H91 . 0.910 no
C10 . C11 . 1.401(2) yes
C10 . C44 . 1.495(2) yes
C11 . N4 . 1.371(2) yes
C11 . C43 . 1.431(2) yes
N4 . C13 . 1.366(2) yes
N4 . H41 . 0.848(15) no
C13 . C14 . 1.407(2) yes
C13 . C42 . 1.425(2) yes
C14 . C15 . 1.436(3) yes
C14 . C21 . 1.406(3) yes
C15 . C16 . 1.202(3) yes
C16 . Si2 . 1.840(2) yes
Si2 . C18 . 1.860(3) yes
Si2 . C19 . 1.858(3) yes
Si2 . C20 . 1.845(3) yes
C18 . H181 . 0.958 no
C18 . H182 . 0.966 no
C18 . H183 . 0.999 no
C19 . H191 . 0.976 no
C19 . H192 . 0.977 no
C19 . H193 . 0.998 no
C20 . H201 . 0.979 no
C20 . H202 . 0.981 no
C20 . H203 . 0.972 no
C21 . N3 . 1.361(2) yes
C21 . C41 . 1.451(2) yes
N3 . C23 . 1.371(2) yes
C23 . C24 . 1.405(3) yes
C23 . C40 . 1.452(2) yes
C24 . C25 . 1.398(2) yes
C24 . C30 . 1.494(2) yes
C25 . N2 . 1.372(2) yes
C25 . C29 . 1.432(3) yes
N2 . C27 . 1.361(2) yes
N2 . H21 . 0.857(15) no
C27 . C28 . 1.430(2) yes
C28 . C29 . 1.358(3) yes
C28 . H281 . 0.940 no
C29 . H291 . 0.957 no
C30 . C31 . 1.395(3) yes
C30 . C39 . 1.391(3) yes
C31 . C32 . 1.383(3) yes
C31 . H311 . 0.964 no
C32 . C33 . 1.398(3) yes
C32 . H321 . 0.953 no
C33 . C34 . 1.537(2) yes
C33 . C38 . 1.387(3) yes
C34 . C35 . 1.537(3) yes
C34 . C36 . 1.535(3) yes
C34 . C37 . 1.532(3) yes
C35 . H351 . 0.957 no
C35 . H353 . 0.986 no
C35 . H352 . 0.972 no
C36 . H361 . 0.950 no
C36 . H363 . 0.988 no
C36 . H362 . 0.984 no
C37 . H371 . 0.981 no
C37 . H373 . 0.985 no
C37 . H372 . 1.005 no
C38 . C39 . 1.390(3) yes
C38 . H381 . 0.972 no
C39 . H391 . 0.965 no
C40 . C41 . 1.339(3) yes
C40 . H401 . 0.923 no
C41 . H411 . 0.939 no
C42 . C43 . 1.362(3) yes
C42 . H421 . 0.924 no
C43 . H431 . 0.958 no
C44 . C45 . 1.395(2) yes
C44 . C49 . 1.394(2) yes
C45 . C46 . 1.387(3) yes
C45 . H451 . 0.975 no
C46 . C47 . 1.397(3) yes
C46 . H461 . 0.942 no
C47 . C48 . 1.394(3) yes
C47 . C50 . 1.534(2) yes
C48 . C49 . 1.388(2) yes
C48 . H481 . 0.930 no
C49 . H491 . 0.956 no
C50 . C51 . 1.559(4) yes
C50 . C52 . 1.483(3) yes
C50 . C53 . 1.485(3) yes
C51 . H512 . 0.988 no
C51 . H511 . 0.974 no
C51 . H513 . 0.973 no
C52 . H522 . 0.965 no
C52 . H521 . 0.968 no
C52 . H523 . 0.967 no
C53 . H533 . 0.989 no
C53 . H532 . 1.044 no
C53 . H531 . 1.000 no
C54 . H543 . 0.976 no
C54 . H542 . 0.979 no
C54 . H541 . 0.958 no
C55 . H553 . 0.949 no
C55 . H552 . 0.955 no
C55 . H551 . 0.967 no
C56 . H563 . 0.968 no
C56 . H562 . 0.986 no
C56 . H561 . 0.975 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . Si1 . C54 . 107.48(9) yes
C2 . Si1 . C55 . 109.53(10) yes
C54 . Si1 . C55 . 109.91(12) yes
C2 . Si1 . C56 . 107.50(9) yes
C54 . Si1 . C56 . 111.57(11) yes
C55 . Si1 . C56 . 110.76(11) yes
Si1 . C2 . C3 . 175.30(18) yes
C2 . C3 . C4 . 178.37(19) yes
C3 . C4 . C5 . 116.73(15) yes
C3 . C4 . C27 . 117.19(15) yes
C5 . C4 . C27 . 125.94(16) yes
C4 . C5 . N1 . 126.50(15) yes
C4 . C5 . C9 . 123.04(16) yes
N1 . C5 . C9 . 110.29(15) yes
C5 . N1 . C7 . 105.87(14) yes
N1 . C7 . C8 . 109.86(15) yes
N1 . C7 . C10 . 125.95(15) yes
C8 . C7 . C10 . 124.11(15) yes
C7 . C8 . C9 . 106.96(15) yes
C7 . C8 . H81 . 125.4 no
C9 . C8 . H81 . 127.6 no
C5 . C9 . C8 . 107.02(15) yes
C5 . C9 . H91 . 126.9 no
C8 . C9 . H91 . 126.0 no
C7 . C10 . C11 . 124.68(16) yes
C7 . C10 . C44 . 117.19(15) yes
C11 . C10 . C44 . 118.06(15) yes
C10 . C11 . N4 . 125.69(16) yes
C10 . C11 . C43 . 127.01(16) yes
N4 . C11 . C43 . 107.27(15) yes
C11 . N4 . C13 . 109.54(15) yes
C11 . N4 . H41 . 123.5(10) no
C13 . N4 . H41 . 126.9(10) no
N4 . C13 . C14 . 126.34(16) yes
N4 . C13 . C42 . 107.56(15) yes
C14 . C13 . C42 . 126.09(16) yes
C13 . C14 . C15 . 116.80(16) yes
C13 . C14 . C21 . 125.82(16) yes
C15 . C14 . C21 . 117.30(16) yes
C14 . C15 . C16 . 177.4(2) yes
C15 . C16 . Si2 . 174.68(19) yes
C16 . Si2 . C18 . 108.11(11) yes
C16 . Si2 . C19 . 107.68(11) yes
C18 . Si2 . C19 . 110.84(12) yes
C16 . Si2 . C20 . 108.34(11) yes
C18 . Si2 . C20 . 111.11(16) yes
C19 . Si2 . C20 . 110.63(18) yes
Si2 . C18 . H181 . 109.2 no
Si2 . C18 . H182 . 110.7 no
H181 . C18 . H182 . 107.9 no
Si2 . C18 . H183 . 109.0 no
H181 . C18 . H183 . 110.7 no
H182 . C18 . H183 . 109.4 no
Si2 . C19 . H191 . 108.5 no
Si2 . C19 . H192 . 106.9 no
H191 . C19 . H192 . 110.1 no
Si2 . C19 . H193 . 104.1 no
H191 . C19 . H193 . 113.7 no
H192 . C19 . H193 . 113.0 no
Si2 . C20 . H201 . 107.5 no
Si2 . C20 . H202 . 107.3 no
H201 . C20 . H202 . 112.0 no
Si2 . C20 . H203 . 107.2 no
H201 . C20 . H203 . 110.9 no
H202 . C20 . H203 . 111.7 no
C14 . C21 . N3 . 125.85(16) yes
C14 . C21 . C41 . 123.36(17) yes
N3 . C21 . C41 . 110.65(16) yes
C21 . N3 . C23 . 105.61(14) yes
N3 . C23 . C24 . 125.79(16) yes
N3 . C23 . C40 . 110.16(16) yes
C24 . C23 . C40 . 124.05(16) yes
C23 . C24 . C25 . 124.55(16) yes
C23 . C24 . C30 . 116.98(15) yes
C25 . C24 . C30 . 118.47(16) yes
C24 . C25 . N2 . 125.66(16) yes
C24 . C25 . C29 . 127.13(16) yes
N2 . C25 . C29 . 107.21(15) yes
C25 . N2 . C27 . 109.52(14) yes
C25 . N2 . H21 . 125.5(10) no
C27 . N2 . H21 . 125.0(10) no
C4 . C27 . N2 . 126.20(16) yes
C4 . C27 . C28 . 126.00(16) yes
N2 . C27 . C28 . 107.69(15) yes
C27 . C28 . C29 . 107.73(16) yes
C27 . C28 . H281 . 124.1 no
C29 . C28 . H281 . 128.2 no
C25 . C29 . C28 . 107.84(16) yes
C25 . C29 . H291 . 125.2 no
C28 . C29 . H291 . 127.0 no
C24 . C30 . C31 . 121.03(16) yes
C24 . C30 . C39 . 121.19(16) yes
C31 . C30 . C39 . 117.69(16) yes
C30 . C31 . C32 . 120.80(17) yes
C30 . C31 . H311 . 119.3 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C33 . 121.80(17) yes
C31 . C32 . H321 . 120.8 no
C33 . C32 . H321 . 117.4 no
C32 . C33 . C34 . 119.95(16) yes
C32 . C33 . C38 . 117.01(16) yes
C34 . C33 . C38 . 123.04(17) yes
C33 . C34 . C35 . 109.20(15) yes
C33 . C34 . C36 . 109.41(15) yes
C35 . C34 . C36 . 109.40(17) yes
C33 . C34 . C37 . 111.85(16) yes
C35 . C34 . C37 . 108.32(16) yes
C36 . C34 . C37 . 108.63(17) yes
C34 . C35 . H351 . 107.5 no
C34 . C35 . H353 . 112.6 no
H351 . C35 . H353 . 111.0 no
C34 . C35 . H352 . 108.6 no
H351 . C35 . H352 . 109.1 no
H353 . C35 . H352 . 107.9 no
C34 . C36 . H361 . 109.1 no
C34 . C36 . H363 . 110.0 no
H361 . C36 . H363 . 108.2 no
C34 . C36 . H362 . 112.7 no
H361 . C36 . H362 . 107.9 no
H363 . C36 . H362 . 108.8 no
C34 . C37 . H371 . 108.2 no
C34 . C37 . H373 . 111.1 no
H371 . C37 . H373 . 105.8 no
C34 . C37 . H372 . 110.9 no
H371 . C37 . H372 . 108.2 no
H373 . C37 . H372 . 112.4 no
C33 . C38 . C39 . 121.52(17) yes
C33 . C38 . H381 . 118.5 no
C39 . C38 . H381 . 120.0 no
C30 . C39 . C38 . 121.11(17) yes
C30 . C39 . H391 . 119.7 no
C38 . C39 . H391 . 119.2 no
C23 . C40 . C41 . 106.86(16) yes
C23 . C40 . H401 . 125.9 no
C41 . C40 . H401 . 127.2 no
C21 . C41 . C40 . 106.65(16) yes
C21 . C41 . H411 . 125.4 no
C40 . C41 . H411 . 128.0 no
C13 . C42 . C43 . 107.92(16) yes
C13 . C42 . H421 . 125.6 no
C43 . C42 . H421 . 126.4 no
C11 . C43 . C42 . 107.70(16) yes
C11 . C43 . H431 . 125.7 no
C42 . C43 . H431 . 126.6 no
C10 . C44 . C45 . 121.49(16) yes
C10 . C44 . C49 . 120.75(15) yes
C45 . C44 . C49 . 117.63(16) yes
C44 . C45 . C46 . 121.06(17) yes
C44 . C45 . H451 . 118.6 no
C46 . C45 . H451 . 120.3 no
C45 . C46 . C47 . 121.53(17) yes
C45 . C46 . H461 . 118.8 no
C47 . C46 . H461 . 119.7 no
C46 . C47 . C48 . 117.03(16) yes
C46 . C47 . C50 . 121.48(16) yes
C48 . C47 . C50 . 121.39(16) yes
C47 . C48 . C49 . 121.65(16) yes
C47 . C48 . H481 . 118.6 no
C49 . C48 . H481 . 119.8 no
C44 . C49 . C48 . 120.99(16) yes
C44 . C49 . H491 . 118.9 no
C48 . C49 . H491 . 120.0 no
C47 . C50 . C51 . 106.90(18) yes
C47 . C50 . C52 . 112.59(18) yes
C51 . C50 . C52 . 104.4(3) yes
C47 . C50 . C53 . 113.05(18) yes
C51 . C50 . C53 . 107.8(3) yes
C52 . C50 . C53 . 111.5(2) yes
C50 . C51 . H512 . 107.1 no
C50 . C51 . H511 . 109.2 no
H512 . C51 . H511 . 113.5 no
C50 . C51 . H513 . 103.5 no
H512 . C51 . H513 . 110.7 no
H511 . C51 . H513 . 112.3 no
C50 . C52 . H522 . 112.0 no
C50 . C52 . H521 . 107.3 no
H522 . C52 . H521 . 107.8 no
C50 . C52 . H523 . 111.3 no
H522 . C52 . H523 . 107.9 no
H521 . C52 . H523 . 110.5 no
C50 . C53 . H533 . 108.9 no
C50 . C53 . H532 . 102.2 no
H533 . C53 . H532 . 109.2 no
C50 . C53 . H531 . 107.2 no
H533 . C53 . H531 . 111.9 no
H532 . C53 . H531 . 116.7 no
Si1 . C54 . H543 . 111.3 no
Si1 . C54 . H542 . 108.0 no
H543 . C54 . H542 . 109.3 no
Si1 . C54 . H541 . 108.3 no
H543 . C54 . H541 . 108.6 no
H542 . C54 . H541 . 111.3 no
Si1 . C55 . H553 . 105.2 no
Si1 . C55 . H552 . 113.1 no
H553 . C55 . H552 . 110.2 no
Si1 . C55 . H551 . 107.6 no
H553 . C55 . H551 . 108.9 no
H552 . C55 . H551 . 111.5 no
Si1 . C56 . H563 . 112.1 no
Si1 . C56 . H562 . 110.4 no
H563 . C56 . H562 . 111.8 no
Si1 . C56 . H561 . 109.5 no
H563 . C56 . H561 . 105.7 no
H562 . C56 . H561 . 107.2 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N4 . H41 . N1 . 124.5(13) 0.848 2.307 2.873(3) yes
N2 . H21 . N1 . 120.3(12) 0.857 2.432 2.958(3) yes
N2 . H21 . N3 . 121.4(12) 0.857 2.339 2.879(3) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 4 7 x .
-1 -3 2 x .
2 2 0 x .
0 6 2 x .
2 0 5 x .
2 1 2 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_ZWP406_123K
_database_code_depnum_ccdc_archive 'CCDC 1910506'
loop_
_audit_author_name
_audit_author_address
'Prescimone A.'
;Universitaet Basel
Switzerland
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-05-29
_audit_creation_method           CRYSTALS_ver_14.61_build_6949

_oxford_structure_analysis_title 'ZWP406_123K_0m in P-1'
_chemical_name_systematic        
'[5,15-bis(4-(tert-butyl)phenyl)-10,20-bis((trimethylsilyl)ethynyl)-porphyrinato]zinc(II)'
_chemical_melting_point          'not measured'
_chemical_compound_source        'Patrick Zwick'

_exptl_crystal_recrystallization_method 
; 
THF / MeOH
;

_refine_special_details          
; 
? 
;
#end of refcif 
_cell_length_a                   9.3697(7)
_cell_length_b                   10.2821(8)
_cell_length_c                   14.2974(11)
_cell_angle_alpha                106.979(3)
_cell_angle_beta                 98.215(3)
_cell_angle_gamma                92.569(3)
_cell_volume                     1298.39(17)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.2541 0.3302 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn -1.5491 0.6778 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C50 H52 N4 O4 Si2 Zn1 
# Dc =      1.14 Fooo =    470.00 Mu =     14.38 M =    894.54
# Found Formula = C58 H68 N4 O2 Si2 Zn1 
# Dc =      1.25 FOOO =    518.00 Mu =     14.47 M =    974.76

_chemical_formula_sum            'C58 H68 N4 O2 Si2 Zn1'
_chemical_formula_moiety         'C58 H68 N4 O2 Si2 Zn1'
_chemical_formula_weight         974.76


_cell_measurement_reflns_used    7474
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_max          0.130

_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             518
_exptl_absorpt_coefficient_mu    1.447

# Sheldrick geometric approximatio 0.85 0.94 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      123
_diffrn_reflns_number            10943
_diffrn_reflns_av_unetI/netI     0.037
_reflns_number_total             4680
_diffrn_reflns_av_R_equivalents  0.022
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4680 
# Theoretical number of reflections is about 9870 


_diffrn_reflns_theta_min         3.276
_diffrn_reflns_theta_max         70.107
_diffrn_measured_fraction_theta_max 0.949

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.972


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -12
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.28
_refine_diff_density_max         0.33


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4658
_oxford_refine_ls_R_factor_ref   0.0316
_refine_ls_wR_factor_ref         0.0710
_refine_ls_goodness_of_fit_ref   0.9668
_refine_ls_shift/su_max          0.0009646
_refine_ls_shift/su_mean         0.0000406


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4658
_refine_ls_R_factor_all          0.0316
_refine_ls_wR_factor_all         0.0710

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4336
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_gt          0.0692


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 1.07P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.5000 0.5000 1.0000 0.0141 1.0000 Uani S . . . . .
O1 O 0.61405(12) 0.62532(11) 0.90796(8) 0.0219 1.0000 Uani . . . . . .
C3 C 0.71092(17) 0.74557(17) 0.95855(12) 0.0241 1.0000 Uani . . . . . .
C4 C 0.6179(2) 0.86435(17) 0.96509(13) 0.0286 1.0000 Uani . . . . . .
C5 C 0.49693(19) 0.81014(19) 0.87515(14) 0.0319 1.0000 Uani . . . . . .
C6 C 0.52517(18) 0.66173(18) 0.83014(12) 0.0255 1.0000 Uani . . . . . .
N1 N 0.30940(12) 0.58524(12) 0.97677(9) 0.0141 1.0000 Uani . . . . . .
C8 C 0.19852(15) 0.53691(15) 0.89796(11) 0.0159 1.0000 Uani . . . . . .
C9 C 0.19532(15) 0.41809(15) 0.81755(10) 0.0155 1.0000 Uani . . . . . .
C10 C 0.06228(15) 0.38415(14) 0.74028(11) 0.0158 1.0000 Uani . . . . . .
C11 C 0.06612(16) 0.38514(15) 0.64378(11) 0.0177 1.0000 Uani . . . . . .
C12 C -0.06017(16) 0.35771(15) 0.57392(11) 0.0175 1.0000 Uani . . . . . .
C13 C -0.19386(16) 0.32745(14) 0.59784(11) 0.0160 1.0000 Uani . . . . . .
C14 C -0.19607(16) 0.32517(16) 0.69459(11) 0.0201 1.0000 Uani . . . . . .
C15 C -0.07130(16) 0.35284(16) 0.76446(11) 0.0201 1.0000 Uani . . . . . .
C16 C -0.33539(16) 0.29336(16) 0.52319(11) 0.0193 1.0000 Uani . . . . . .
C17 C -0.38404(19) 0.14097(17) 0.50008(14) 0.0309 1.0000 Uani . . . . . .
C18 C -0.45439(17) 0.37689(17) 0.56877(12) 0.0246 1.0000 Uani . . . . . .
C19 C -0.31828(19) 0.3229(2) 0.42677(12) 0.0314 1.0000 Uani . . . . . .
C20 C 0.30604(15) 0.32922(15) 0.80494(10) 0.0151 1.0000 Uani . . . . . .
N2 N 0.43468(12) 0.34611(12) 0.86889(9) 0.0141 1.0000 Uani . . . . . .
C22 C 0.50960(15) 0.23732(14) 0.83117(10) 0.0143 1.0000 Uani . . . . . .
C23 C 0.64794(15) 0.21413(14) 0.87386(10) 0.0143 1.0000 Uani . . . . . .
C24 C 0.73096(15) 0.29732(15) 0.96329(10) 0.0149 1.0000 Uani . . . . . .
C25 C 0.87159(16) 0.26914(16) 1.00502(11) 0.0195 1.0000 Uani . . . . . .
C26 C 0.91480(16) 0.37075(16) 1.09066(11) 0.0204 1.0000 Uani . . . . . .
C27 C 0.71511(15) 0.09902(15) 0.81958(10) 0.0155 1.0000 Uani . . . . . .
C28 C 0.78054(16) 0.00859(15) 0.77520(11) 0.0189 1.0000 Uani . . . . . .
Si1 Si 0.91113(4) -0.09821(4) 0.71143(3) 0.0171 1.0000 Uani . . . . . .
C30 C 0.9318(2) -0.04647(18) 0.59960(13) 0.0293 1.0000 Uani . . . . . .
C31 C 1.08452(19) -0.0619(2) 0.80035(14) 0.0335 1.0000 Uani . . . . . .
C32 C 0.8438(2) -0.28202(17) 0.67476(13) 0.0296 1.0000 Uani . . . . . .
C33 C 0.42640(16) 0.14758(15) 0.74079(11) 0.0179 1.0000 Uani . . . . . .
C34 C 0.30084(16) 0.20422(15) 0.72465(11) 0.0181 1.0000 Uani . . . . . .
H31 H 0.7579 0.7400 1.0242 0.0315 1.0000 Uiso R . . . . .
H32 H 0.7842 0.7502 0.9174 0.0309 1.0000 Uiso R . . . . .
H41 H 0.5750 0.8841 1.0261 0.0347 1.0000 Uiso R . . . . .
H42 H 0.6729 0.9474 0.9656 0.0347 1.0000 Uiso R . . . . .
H51 H 0.3998 0.8137 0.8986 0.0403 1.0000 Uiso R . . . . .
H52 H 0.4985 0.8596 0.8256 0.0404 1.0000 Uiso R . . . . .
H61 H 0.5816 0.6518 0.7743 0.0323 1.0000 Uiso R . . . . .
H62 H 0.4357 0.5983 0.8076 0.0324 1.0000 Uiso R . . . . .
H111 H 0.1584 0.4062 0.6243 0.0218 1.0000 Uiso R . . . . .
H121 H -0.0568 0.3590 0.5065 0.0239 1.0000 Uiso R . . . . .
H141 H -0.2866 0.3050 0.7140 0.0258 1.0000 Uiso R . . . . .
H151 H -0.0770 0.3549 0.8319 0.0267 1.0000 Uiso R . . . . .
H171 H -0.4755 0.1205 0.4554 0.0481 1.0000 Uiso R . . . . .
H172 H -0.3951 0.1212 0.5630 0.0485 1.0000 Uiso R . . . . .
H173 H -0.3118 0.0851 0.4675 0.0483 1.0000 Uiso R . . . . .
H181 H -0.5431 0.3541 0.5169 0.0397 1.0000 Uiso R . . . . .
H182 H -0.4754 0.3539 0.6281 0.0408 1.0000 Uiso R . . . . .
H183 H -0.4240 0.4749 0.5874 0.0396 1.0000 Uiso R . . . . .
H193 H -0.4122 0.3003 0.3808 0.0488 1.0000 Uiso R . . . . .
H192 H -0.2876 0.4205 0.4392 0.0488 1.0000 Uiso R . . . . .
H191 H -0.2497 0.2662 0.3929 0.0486 1.0000 Uiso R . . . . .
H251 H 0.9239 0.1922 0.9763 0.0242 1.0000 Uiso R . . . . .
H261 H 1.0019 0.3813 1.1378 0.0258 1.0000 Uiso R . . . . .
H301 H 1.0131 -0.0884 0.5711 0.0456 1.0000 Uiso R . . . . .
H302 H 0.9505 0.0515 0.6198 0.0449 1.0000 Uiso R . . . . .
H303 H 0.8408 -0.0761 0.5513 0.0451 1.0000 Uiso R . . . . .
H313 H 1.1551 -0.1169 0.7674 0.0532 1.0000 Uiso R . . . . .
H312 H 1.0722 -0.0880 0.8594 0.0526 1.0000 Uiso R . . . . .
H311 H 1.1172 0.0344 0.8172 0.0531 1.0000 Uiso R . . . . .
H321 H 0.9151 -0.3359 0.6443 0.0485 1.0000 Uiso R . . . . .
H322 H 0.8244 -0.3095 0.7339 0.0475 1.0000 Uiso R . . . . .
H323 H 0.7555 -0.2961 0.6280 0.0478 1.0000 Uiso R . . . . .
H331 H 0.4574 0.0640 0.7004 0.0239 1.0000 Uiso R . . . . .
H341 H 0.2221 0.1686 0.6688 0.0230 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.15274(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . O1 2_667 2.4089(11) yes
Zn1 . N2 2_667 2.0604(12) yes
Zn1 . N1 2_667 2.0515(12) yes
Zn1 . O1 . 2.4089(11) yes
Zn1 . N1 . 2.0515(12) yes
Zn1 . N2 . 2.0604(12) yes
O1 . C3 . 1.4371(19) yes
O1 . C6 . 1.4416(19) yes
C3 . C4 . 1.521(2) yes
C3 . H31 . 0.997 no
C3 . H32 . 0.974 no
C4 . C5 . 1.535(3) yes
C4 . H41 . 0.983 no
C4 . H42 . 0.975 no
C5 . C6 . 1.524(2) yes
C5 . H51 . 1.013 no
C5 . H52 . 0.987 no
C6 . H61 . 1.003 no
C6 . H62 . 0.992 no
N1 . C24 2_667 1.3656(18) yes
N1 . C8 . 1.3741(19) yes
C8 . C26 2_667 1.451(2) yes
C8 . C9 . 1.408(2) yes
C9 . C10 . 1.4962(19) yes
C9 . C20 . 1.409(2) yes
C10 . C11 . 1.388(2) yes
C10 . C15 . 1.394(2) yes
C11 . C12 . 1.395(2) yes
C11 . H111 . 0.979 no
C12 . C13 . 1.390(2) yes
C12 . H121 . 0.973 no
C13 . C14 . 1.393(2) yes
C13 . C16 . 1.5348(19) yes
C14 . C15 . 1.384(2) yes
C14 . H141 . 0.961 no
C15 . H151 . 0.967 no
C16 . C17 . 1.537(2) yes
C16 . C18 . 1.540(2) yes
C16 . C19 . 1.524(2) yes
C17 . H171 . 0.967 no
C17 . H172 . 0.996 no
C17 . H173 . 0.987 no
C18 . H181 . 1.001 no
C18 . H182 . 0.987 no
C18 . H183 . 0.981 no
C19 . H193 . 0.994 no
C19 . H192 . 0.988 no
C19 . H191 . 0.972 no
C20 . N2 . 1.3757(18) yes
C20 . C34 . 1.445(2) yes
N2 . C22 . 1.3642(18) yes
C22 . C23 . 1.413(2) yes
C22 . C33 . 1.442(2) yes
C23 . C24 . 1.410(2) yes
C23 . C27 . 1.438(2) yes
C24 . C25 . 1.445(2) yes
C25 . C26 . 1.352(2) yes
C25 . H251 . 0.968 no
C26 . H261 . 0.961 no
C27 . C28 . 1.209(2) yes
C28 . Si1 . 1.8408(15) yes
Si1 . C30 . 1.8582(17) yes
Si1 . C31 . 1.8636(18) yes
Si1 . C32 . 1.8614(17) yes
C30 . H301 . 0.974 no
C30 . H302 . 0.964 no
C30 . H303 . 0.991 no
C31 . H313 . 0.973 no
C31 . H312 . 0.978 no
C31 . H311 . 0.971 no
C32 . H321 . 0.958 no
C32 . H322 . 1.003 no
C32 . H323 . 0.963 no
C33 . C34 . 1.356(2) yes
C33 . H331 . 0.968 no
C34 . H341 . 0.976 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 2_667 Zn1 . N2 2_667 88.23(4) yes
O1 2_667 Zn1 . N1 2_667 91.21(4) yes
N2 2_667 Zn1 . N1 2_667 89.39(5) yes
O1 2_667 Zn1 . O1 . 180.00 yes
N2 2_667 Zn1 . O1 . 91.77(4) yes
N1 2_667 Zn1 . O1 . 88.79(4) yes
O1 2_667 Zn1 . N1 . 88.79(4) yes
N2 2_667 Zn1 . N1 . 90.61(5) yes
N1 2_667 Zn1 . N1 . 179.99 yes
O1 . Zn1 . N1 . 91.21(4) yes
O1 2_667 Zn1 . N2 . 91.77(4) yes
N2 2_667 Zn1 . N2 . 179.99 yes
N1 2_667 Zn1 . N2 . 90.61(5) yes
O1 . Zn1 . N2 . 88.23(4) yes
N1 . Zn1 . N2 . 89.39(5) yes
Zn1 . O1 . C3 . 120.61(9) yes
Zn1 . O1 . C6 . 118.61(9) yes
C3 . O1 . C6 . 104.36(12) yes
O1 . C3 . C4 . 105.15(13) yes
O1 . C3 . H31 . 110.1 no
C4 . C3 . H31 . 113.9 no
O1 . C3 . H32 . 107.7 no
C4 . C3 . H32 . 110.0 no
H31 . C3 . H32 . 109.9 no
C3 . C4 . C5 . 103.78(14) yes
C3 . C4 . H41 . 109.9 no
C5 . C4 . H41 . 109.1 no
C3 . C4 . H42 . 112.5 no
C5 . C4 . H42 . 113.5 no
H41 . C4 . H42 . 108.1 no
C4 . C5 . C6 . 104.20(13) yes
C4 . C5 . H51 . 109.3 no
C6 . C5 . H51 . 109.5 no
C4 . C5 . H52 . 113.4 no
C6 . C5 . H52 . 109.9 no
H51 . C5 . H52 . 110.3 no
C5 . C6 . O1 . 105.76(13) yes
C5 . C6 . H61 . 111.1 no
O1 . C6 . H61 . 107.8 no
C5 . C6 . H62 . 113.4 no
O1 . C6 . H62 . 108.5 no
H61 . C6 . H62 . 110.1 no
C24 2_667 N1 . Zn1 . 126.31(10) yes
C24 2_667 N1 . C8 . 106.63(12) yes
Zn1 . N1 . C8 . 127.05(9) yes
C26 2_667 C8 . N1 . 109.27(13) yes
C26 2_667 C8 . C9 . 124.92(13) yes
N1 . C8 . C9 . 125.81(13) yes
C8 . C9 . C10 . 116.63(13) yes
C8 . C9 . C20 . 125.31(13) yes
C10 . C9 . C20 . 118.05(13) yes
C9 . C10 . C11 . 121.96(13) yes
C9 . C10 . C15 . 120.19(13) yes
C11 . C10 . C15 . 117.84(13) yes
C10 . C11 . C12 . 120.91(13) yes
C10 . C11 . H111 . 119.8 no
C12 . C11 . H111 . 119.3 no
C11 . C12 . C13 . 121.49(13) yes
C11 . C12 . H121 . 120.5 no
C13 . C12 . H121 . 118.0 no
C12 . C13 . C14 . 117.06(13) yes
C12 . C13 . C16 . 123.54(13) yes
C14 . C13 . C16 . 119.38(13) yes
C13 . C14 . C15 . 121.80(14) yes
C13 . C14 . H141 . 119.5 no
C15 . C14 . H141 . 118.7 no
C10 . C15 . C14 . 120.89(14) yes
C10 . C15 . H151 . 119.2 no
C14 . C15 . H151 . 119.9 no
C13 . C16 . C17 . 108.58(12) yes
C13 . C16 . C18 . 109.87(12) yes
C17 . C16 . C18 . 108.28(13) yes
C13 . C16 . C19 . 112.35(13) yes
C17 . C16 . C19 . 108.93(14) yes
C18 . C16 . C19 . 108.73(13) yes
C16 . C17 . H171 . 108.5 no
C16 . C17 . H172 . 109.2 no
H171 . C17 . H172 . 110.2 no
C16 . C17 . H173 . 109.8 no
H171 . C17 . H173 . 108.8 no
H172 . C17 . H173 . 110.2 no
C16 . C18 . H181 . 107.1 no
C16 . C18 . H182 . 111.2 no
H181 . C18 . H182 . 109.8 no
C16 . C18 . H183 . 110.1 no
H181 . C18 . H183 . 109.7 no
H182 . C18 . H183 . 108.9 no
C16 . C19 . H193 . 109.9 no
C16 . C19 . H192 . 110.9 no
H193 . C19 . H192 . 108.2 no
C16 . C19 . H191 . 111.1 no
H193 . C19 . H191 . 106.4 no
H192 . C19 . H191 . 110.2 no
C9 . C20 . N2 . 125.17(13) yes
C9 . C20 . C34 . 125.53(13) yes
N2 . C20 . C34 . 109.27(12) yes
C20 . N2 . Zn1 . 127.25(9) yes
C20 . N2 . C22 . 106.75(12) yes
Zn1 . N2 . C22 . 125.94(9) yes
N2 . C22 . C23 . 125.54(13) yes
N2 . C22 . C33 . 110.03(12) yes
C23 . C22 . C33 . 124.43(13) yes
C22 . C23 . C24 . 126.14(13) yes
C22 . C23 . C27 . 117.73(13) yes
C24 . C23 . C27 . 116.05(13) yes
C23 . C24 . N1 2_667 125.41(13) yes
C23 . C24 . C25 . 124.42(13) yes
N1 2_667 C24 . C25 . 110.17(13) yes
C24 . C25 . C26 . 106.71(13) yes
C24 . C25 . H251 . 126.0 no
C26 . C25 . H251 . 127.3 no
C8 2_667 C26 . C25 . 107.23(13) yes
C8 2_667 C26 . H261 . 124.6 no
C25 . C26 . H261 . 128.1 no
C23 . C27 . C28 . 175.25(15) yes
C27 . C28 . Si1 . 167.32(14) yes
C28 . Si1 . C30 . 107.43(7) yes
C28 . Si1 . C31 . 106.50(8) yes
C30 . Si1 . C31 . 111.13(9) yes
C28 . Si1 . C32 . 110.37(8) yes
C30 . Si1 . C32 . 110.09(8) yes
C31 . Si1 . C32 . 111.19(9) yes
Si1 . C30 . H301 . 109.4 no
Si1 . C30 . H302 . 107.9 no
H301 . C30 . H302 . 109.6 no
Si1 . C30 . H303 . 108.7 no
H301 . C30 . H303 . 110.7 no
H302 . C30 . H303 . 110.5 no
Si1 . C31 . H313 . 107.5 no
Si1 . C31 . H312 . 110.6 no
H313 . C31 . H312 . 108.5 no
Si1 . C31 . H311 . 109.1 no
H313 . C31 . H311 . 109.7 no
H312 . C31 . H311 . 111.4 no
Si1 . C32 . H321 . 109.0 no
Si1 . C32 . H322 . 110.9 no
H321 . C32 . H322 . 109.4 no
Si1 . C32 . H323 . 108.1 no
H321 . C32 . H323 . 109.8 no
H322 . C32 . H323 . 109.5 no
C22 . C33 . C34 . 106.77(13) yes
C22 . C33 . H331 . 125.1 no
C34 . C33 . H331 . 128.1 no
C20 . C34 . C33 . 107.17(13) yes
C20 . C34 . H341 . 126.1 no
C33 . C34 . H341 . 126.7 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_ZWP403_123K
_database_code_depnum_ccdc_archive 'CCDC 1910503'
loop_
_audit_author_name
_audit_author_address
'Prescimone A.'
;Universitaet Basel
Switzerland
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-05-04
_audit_creation_method           CRYSTALS_ver_14.61_build_6720

_oxford_structure_analysis_title 'ZWP403_123K_0m in P2(1)'
_chemical_name_systematic        
5,15-dimesityl-10,20-bis((trimethylsilyl)ethynyl)porphyrin
_chemical_melting_point          ?
_chemical_compound_source        'Patrick Zwick'

_exptl_crystal_recrystallization_method 
; 
THF / MeOH
;

_refine_special_details          
; 
? 
;
#end of refcif 
_cell_length_a                   11.2455(5)
_cell_length_b                   14.4419(6)
_cell_length_c                   14.4390(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.887(3)
_cell_angle_gamma                90
_cell_volume                     2310.16(17)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21 '
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.2541 0.3302 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C48 H50 N4 Si2 
# Dc =      1.06 Fooo =    788.00 Mu =      9.51 M =    739.12
# Found Formula = C52 H58 N5 Si2 
# Dc =      1.16 FOOO =    866.00 Mu =      9.97 M =    809.24

_chemical_formula_sum            'C52 H58 N5 Si2'
_chemical_formula_moiety         'C52 H58 N5 Si2'
_chemical_formula_weight         809.24


_cell_measurement_reflns_used    8255
_cell_measurement_theta_min      3
_cell_measurement_theta_max      68
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             866
_exptl_absorpt_coefficient_mu    0.997

# Sheldrick geometric approximatio 0.92 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            11091
_reflns_number_total             6115
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections without Friedels Law is 6115 
# Number of reflections with Friedels Law is 4243 
# Theoretical number of reflections is about 4180 


_diffrn_reflns_theta_min         3.107
_diffrn_reflns_theta_max         67.680
_diffrn_measured_fraction_theta_max 0.972

_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_full 0.972


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -16
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.47
_refine_diff_density_max         1.10


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     9
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6075
_oxford_refine_ls_R_factor_ref   0.0641
_refine_ls_wR_factor_ref         0.1446
_refine_ls_goodness_of_fit_ref   0.9484
_refine_ls_shift/su_max          0.0004387
_refine_ls_shift/su_mean         0.0000251


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6075
_refine_ls_R_factor_all          0.0641
_refine_ls_wR_factor_all         0.1446

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5607
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_gt          0.1414

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661\"i?1/2683 
_oxford_Hooft_y                  0.488(19) # for 1766 Friedel pairs 
_oxford_Bijvoet_difference       0.491(17) # for 1766 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          0.43(4) # for 1872 Friedel pairs 
_refine_ls_abs_structure_Flack   0.491(17)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 1766 Friedel Pairs 
;

# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.44 4.45 1.18 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Si1 Si 0.55455(8) 0.98841(10) 0.43225(7) 0.0278 1.0000 Uani . . . . . .
C2 C 0.4398(4) 1.0592(4) 0.3565(4) 0.0507 1.0000 Uani . . . . . .
C3 C 0.4748(3) 0.9041(3) 0.4957(3) 0.0273 1.0000 Uani . . . . . .
C4 C 0.4261(3) 0.8579(3) 0.5481(2) 0.0235 1.0000 Uani . . . . . .
C5 C 0.3732(3) 0.8009(3) 0.6114(2) 0.0222 1.0000 Uani . . . . . .
C6 C 0.4430(3) 0.7834(3) 0.6999(2) 0.0202 1.0000 Uani D . . . . .
N1 N 0.4111(2) 0.7273(2) 0.76778(19) 0.0201 1.0000 Uani D . . . . .
C8 C 0.5032(3) 0.7274(3) 0.8427(2) 0.0212 1.0000 Uani D . . . . .
C9 C 0.5074(3) 0.6769(3) 0.9260(2) 0.0227 1.0000 Uani . . . . . .
C10 C 0.6140(3) 0.6903(3) 1.0022(2) 0.0257 1.0000 Uani . . . . . .
C11 C 0.7124(3) 0.6295(3) 1.0116(3) 0.0276 1.0000 Uani . . . . . .
C12 C 0.8070(4) 0.6412(3) 1.0869(3) 0.0347 1.0000 Uani . . . . . .
C13 C 0.8072(4) 0.7121(4) 1.1510(3) 0.0392 1.0000 Uani . . . . . .
C14 C 0.7107(4) 0.7745(4) 1.1385(3) 0.0381 1.0000 Uani . . . . . .
C15 C 0.6140(4) 0.7648(3) 1.0654(2) 0.0298 1.0000 Uani . . . . . .
C16 C 0.5106(4) 0.8319(4) 1.0557(3) 0.0393 1.0000 Uani . . . . . .
C17 C 0.9085(5) 0.7228(5) 1.2331(3) 0.0589 1.0000 Uani . . . . . .
C18 C 0.7153(3) 0.5509(3) 0.9440(3) 0.0366 1.0000 Uani . . . . . .
C19 C 0.4177(3) 0.6156(3) 0.9441(2) 0.0224 1.0000 Uani . . . . . .
N4 N 0.3118(3) 0.5943(2) 0.8858(2) 0.0238 1.0000 Uani . . . . . .
C21 C 0.2491(3) 0.5351(3) 0.9323(2) 0.0232 1.0000 Uani . . . . . .
C22 C 0.3181(3) 0.5165(3) 1.0238(2) 0.0267 1.0000 Uani . . . . . .
C23 C 0.4209(3) 0.5665(3) 1.0314(2) 0.0268 1.0000 Uani . . . . . .
C24 C 0.1347(3) 0.4973(3) 0.8977(2) 0.0210 1.0000 Uani . . . . . .
C25 C 0.0670(3) 0.5131(3) 0.8080(2) 0.0221 1.0000 Uani D . . . . .
N3 N 0.0994(2) 0.5703(2) 0.74130(19) 0.0197 1.0000 Uani D . . . . .
C27 C 0.0072(3) 0.5696(3) 0.6655(2) 0.0210 1.0000 Uani D . . . . .
C28 C 0.0012(3) 0.6205(3) 0.5829(2) 0.0214 1.0000 Uani . . . . . .
C29 C -0.1041(3) 0.6029(3) 0.5060(2) 0.0207 1.0000 Uani . . . . . .
C30 C -0.2056(3) 0.6608(3) 0.4942(2) 0.0270 1.0000 Uani . . . . . .
C31 C -0.2993(3) 0.6419(3) 0.4193(3) 0.0303 1.0000 Uani . . . . . .
C32 C -0.2943(3) 0.5699(3) 0.3573(3) 0.0314 1.0000 Uani . . . . . .
C33 C -0.1939(3) 0.5133(3) 0.3713(3) 0.0308 1.0000 Uani . . . . . .
C34 C -0.0985(3) 0.5282(3) 0.4446(2) 0.0278 1.0000 Uani . . . . . .
C35 C 0.0106(4) 0.4650(3) 0.4580(3) 0.0376 1.0000 Uani . . . . . .
C36 C -0.3952(4) 0.5526(4) 0.2756(3) 0.0449 1.0000 Uani . . . . . .
C37 C -0.2154(4) 0.7388(3) 0.5611(3) 0.0348 1.0000 Uani . . . . . .
C38 C 0.0896(3) 0.6825(3) 0.5646(2) 0.0207 1.0000 Uani . . . . . .
N2 N 0.1949(2) 0.7043(2) 0.62425(19) 0.0205 1.0000 Uani . . . . . .
C40 C 0.2583(3) 0.7653(3) 0.5780(2) 0.0204 1.0000 Uani . . . . . .
C41 C 0.1886(3) 0.7831(3) 0.4862(2) 0.0245 1.0000 Uani . . . . . .
C42 C 0.0868(3) 0.7334(3) 0.4780(2) 0.0240 1.0000 Uani . . . . . .
C43 C -0.0873(3) 0.5076(3) 0.6864(2) 0.0232 1.0000 Uani . . . . . .
C44 C -0.0501(3) 0.4740(3) 0.7738(2) 0.0254 1.0000 Uani . . . . . .
C45 C 0.0809(3) 0.4412(3) 0.9613(3) 0.0258 1.0000 Uani . . . . . .
C46 C 0.0378(3) 0.3983(3) 1.0185(3) 0.0287 1.0000 Uani . . . . . .
Si2 Si -0.00903(12) 0.33729(12) 1.11768(9) 0.0486 1.0000 Uani . . . . . .
C48 C -0.1703(5) 0.3509(5) 1.1184(5) 0.0746 1.0000 Uani . . . . . .
C49 C 0.0472(6) 0.2179(4) 1.1196(5) 0.0723 1.0000 Uani . . . . . .
C50 C 0.0767(7) 0.3965(6) 1.2268(4) 0.0818 1.0000 Uani . . . . . .
C51 C 0.5963(3) 0.7869(3) 0.8213(2) 0.0245 1.0000 Uani . . . . . .
C52 C 0.5597(3) 0.8216(3) 0.7332(2) 0.0242 1.0000 Uani . . . . . .
C53 C 0.6472(4) 1.0581(4) 0.5256(4) 0.0494 1.0000 Uani . . . . . .
C54 C 0.6506(4) 0.9261(4) 0.3606(3) 0.0461 1.0000 Uani . . . . . .
N5 N -0.2289(4) 0.3183(4) 0.8496(3) 0.0575 1.0000 Uani . . . . . .
C56 C -0.2011(6) 0.2217(6) 0.8616(5) 0.0822 1.0000 Uani . . . . . .
C57 C -0.2623(6) 0.1774(6) 0.7673(5) 0.0797 1.0000 Uani . . . . . .
C58 C -0.3646(6) 0.2392(5) 0.7364(4) 0.0705 1.0000 Uani . . . . . .
C59 C -0.3138(5) 0.3325(5) 0.7674(4) 0.0676 1.0000 Uani . . . . . .
H21 H 0.4784 1.1043 0.3247 0.0777 1.0000 Uiso R . . . . .
H23 H 0.3925 1.0194 0.3110 0.0779 1.0000 Uiso R . . . . .
H22 H 0.3863 1.0890 0.3929 0.0776 1.0000 Uiso R . . . . .
H121 H 0.8732 0.6011 1.0928 0.0417 1.0000 Uiso R . . . . .
H141 H 0.7112 0.8241 1.1815 0.0469 1.0000 Uiso R . . . . .
H161 H 0.5275 0.8801 1.1013 0.0602 1.0000 Uiso R . . . . .
H163 H 0.4393 0.8004 1.0660 0.0599 1.0000 Uiso R . . . . .
H162 H 0.4956 0.8592 0.9936 0.0604 1.0000 Uiso R . . . . .
H172 H 0.8795 0.7558 1.2822 0.0895 1.0000 Uiso R . . . . .
H171 H 0.9381 0.6632 1.2536 0.0890 1.0000 Uiso R . . . . .
H173 H 0.9717 0.7579 1.2143 0.0889 1.0000 Uiso R . . . . .
H182 H 0.7906 0.5198 0.9565 0.0568 1.0000 Uiso R . . . . .
H181 H 0.6519 0.5069 0.9480 0.0569 1.0000 Uiso R . . . . .
H183 H 0.7064 0.5748 0.8815 0.0573 1.0000 Uiso R . . . . .
H221 H 0.2960 0.4773 1.0682 0.0320 1.0000 Uiso R . . . . .
H231 H 0.4836 0.5699 1.0831 0.0323 1.0000 Uiso R . . . . .
H311 H -0.3675 0.6807 0.4102 0.0364 1.0000 Uiso R . . . . .
H331 H -0.1905 0.4639 0.3320 0.0377 1.0000 Uiso R . . . . .
H352 H -0.0070 0.4113 0.4184 0.0575 1.0000 Uiso R . . . . .
H351 H 0.0339 0.4456 0.5222 0.0582 1.0000 Uiso R . . . . .
H353 H 0.0772 0.4976 0.4397 0.0575 1.0000 Uiso R . . . . .
H363 H -0.3867 0.4929 0.2492 0.0703 1.0000 Uiso R . . . . .
H362 H -0.4707 0.5542 0.2966 0.0703 1.0000 Uiso R . . . . .
H361 H -0.3972 0.6000 0.2281 0.0704 1.0000 Uiso R . . . . .
H373 H -0.2936 0.7656 0.5501 0.0520 1.0000 Uiso R . . . . .
H372 H -0.1999 0.7181 0.6251 0.0520 1.0000 Uiso R . . . . .
H371 H -0.1565 0.7859 0.5544 0.0520 1.0000 Uiso R . . . . .
H411 H 0.2113 0.8215 0.4412 0.0305 1.0000 Uiso R . . . . .
H421 H 0.0240 0.7318 0.4264 0.0281 1.0000 Uiso R . . . . .
H431 H -0.1596 0.4951 0.6461 0.0286 1.0000 Uiso R . . . . .
H441 H -0.0930 0.4317 0.8064 0.0316 1.0000 Uiso R . . . . .
H481 H -0.1903 0.3205 1.1718 0.1146 1.0000 Uiso R . . . . .
H483 H -0.2153 0.3239 1.0630 0.1154 1.0000 Uiso R . . . . .
H482 H -0.1898 0.4152 1.1208 0.1146 1.0000 Uiso R . . . . .
H491 H 0.0516 0.1922 1.1821 0.1113 1.0000 Uiso R . . . . .
H492 H -0.0090 0.1824 1.0762 0.1116 1.0000 Uiso R . . . . .
H493 H 0.1230 0.2170 1.0999 0.1109 1.0000 Uiso R . . . . .
H502 H 0.0640 0.3625 1.2825 0.1300 1.0000 Uiso R . . . . .
H501 H 0.0473 0.4600 1.2296 0.1302 1.0000 Uiso R . . . . .
H503 H 0.1633 0.3959 1.2236 0.1299 1.0000 Uiso R . . . . .
H511 H 0.6702 0.7987 0.8600 0.0300 1.0000 Uiso R . . . . .
H521 H 0.6024 0.8628 0.7008 0.0298 1.0000 Uiso R . . . . .
H531 H 0.6932 1.0181 0.5729 0.0748 1.0000 Uiso R . . . . .
H533 H 0.7026 1.0959 0.4979 0.0749 1.0000 Uiso R . . . . .
H532 H 0.5959 1.0978 0.5551 0.0752 1.0000 Uiso R . . . . .
H541 H 0.7141 0.8924 0.4014 0.0730 1.0000 Uiso R . . . . .
H543 H 0.6001 0.8835 0.3203 0.0725 1.0000 Uiso R . . . . .
H542 H 0.6867 0.9691 0.3234 0.0729 1.0000 Uiso R . . . . .
H561 H -0.2344 0.1976 0.9164 0.1014 1.0000 Uiso R . . . . .
H562 H -0.1138 0.2103 0.8725 0.1010 1.0000 Uiso R . . . . .
H572 H -0.2898 0.1141 0.7793 0.0991 1.0000 Uiso R . . . . .
H571 H -0.2066 0.1764 0.7215 0.0989 1.0000 Uiso R . . . . .
H581 H -0.4330 0.2242 0.7688 0.0869 1.0000 Uiso R . . . . .
H582 H -0.3931 0.2371 0.6674 0.0867 1.0000 Uiso R . . . . .
H592 H -0.3787 0.3738 0.7801 0.0864 1.0000 Uiso R . . . . .
H591 H -0.2732 0.3590 0.7175 0.0859 1.0000 Uiso R . . . . .
H11 H 0.356(3) 0.687(2) 0.7581(16) 0.026(2) 1.0000 Uiso D . . . . .
H31 H 0.167(2) 0.596(3) 0.7430(17) 0.025(2) 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.13945(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 . C2 . 1.850(5) yes
Si1 . C3 . 1.846(4) yes
Si1 . C53 . 1.853(5) yes
Si1 . C54 . 1.852(5) yes
C2 . H21 . 0.944 no
C2 . H23 . 0.961 no
C2 . H22 . 0.966 no
C3 . C4 . 1.208(5) yes
C4 . C5 . 1.433(5) yes
C5 . C6 . 1.402(5) yes
C5 . C40 . 1.397(5) yes
C6 . N1 . 1.367(5) yes
C6 . C52 . 1.428(5) yes
N1 . C8 . 1.363(4) yes
N1 . H11 . 0.843(18) no
C8 . C9 . 1.401(5) yes
C8 . C51 . 1.428(5) yes
C9 . C10 . 1.495(5) yes
C9 . C19 . 1.400(5) yes
C10 . C11 . 1.401(6) yes
C10 . C15 . 1.410(6) yes
C11 . C12 . 1.395(5) yes
C11 . C18 . 1.502(6) yes
C12 . C13 . 1.380(7) yes
C12 . H121 . 0.935 no
C13 . C14 . 1.399(7) yes
C13 . C17 . 1.504(5) yes
C14 . C15 . 1.386(5) yes
C14 . H141 . 0.948 no
C15 . C16 . 1.503(6) yes
C16 . H161 . 0.954 no
C16 . H163 . 0.956 no
C16 . H162 . 0.968 no
C17 . H172 . 0.957 no
C17 . H171 . 0.951 no
C17 . H173 . 0.949 no
C18 . H182 . 0.948 no
C18 . H181 . 0.964 no
C18 . H183 . 0.955 no
C19 . N4 . 1.370(5) yes
C19 . C23 . 1.442(5) yes
N4 . C21 . 1.358(5) yes
C21 . C22 . 1.438(5) yes
C21 . C24 . 1.408(5) yes
C22 . C23 . 1.351(6) yes
C22 . H221 . 0.922 no
C23 . H231 . 0.935 no
C24 . C25 . 1.404(5) yes
C24 . C45 . 1.435(5) yes
C25 . N3 . 1.365(5) yes
C25 . C44 . 1.441(5) yes
N3 . C27 . 1.372(4) yes
N3 . H31 . 0.843(18) no
C27 . C28 . 1.393(5) yes
C27 . C43 . 1.460(5) yes
C28 . C29 . 1.500(5) yes
C28 . C38 . 1.397(5) yes
C29 . C30 . 1.402(6) yes
C29 . C34 . 1.404(6) yes
C30 . C31 . 1.400(5) yes
C30 . C37 . 1.501(6) yes
C31 . C32 . 1.379(6) yes
C31 . H311 . 0.941 no
C32 . C33 . 1.381(6) yes
C32 . C36 . 1.511(5) yes
C33 . C34 . 1.389(5) yes
C33 . H331 . 0.916 no
C34 . C35 . 1.514(6) yes
C35 . H352 . 0.964 no
C35 . H351 . 0.961 no
C35 . H353 . 0.960 no
C36 . H363 . 0.954 no
C36 . H362 . 0.950 no
C36 . H361 . 0.967 no
C37 . H373 . 0.948 no
C37 . H372 . 0.958 no
C37 . H371 . 0.966 no
C38 . N2 . 1.375(4) yes
C38 . C42 . 1.445(5) yes
N2 . C40 . 1.377(5) yes
C40 . C41 . 1.442(5) yes
C41 . C42 . 1.339(5) yes
C41 . H411 . 0.922 no
C42 . H421 . 0.935 no
C43 . C44 . 1.350(5) yes
C43 . H431 . 0.933 no
C44 . H441 . 0.951 no
C45 . C46 . 1.199(6) yes
C46 . Si2 . 1.834(4) yes
Si2 . C48 . 1.826(5) yes
Si2 . C49 . 1.835(6) yes
Si2 . C50 . 1.902(6) yes
C48 . H481 . 0.946 no
C48 . H483 . 0.954 no
C48 . H482 . 0.956 no
C49 . H491 . 0.969 no
C49 . H492 . 0.959 no
C49 . H493 . 0.944 no
C50 . H502 . 0.974 no
C50 . H501 . 0.978 no
C50 . H503 . 0.983 no
C51 . C52 . 1.363(5) yes
C51 . H511 . 0.935 no
C52 . H521 . 0.938 no
C53 . H531 . 0.973 no
C53 . H533 . 0.965 no
C53 . H532 . 0.963 no
C54 . H541 . 0.974 no
C54 . H543 . 0.962 no
C54 . H542 . 0.956 no
N5 . C56 . 1.434(10) yes
N5 . C59 . 1.405(7) yes
C56 . C57 . 1.554(9) yes
C56 . H561 . 0.995 no
C56 . H562 . 0.981 no
C57 . C58 . 1.464(10) yes
C57 . H572 . 0.990 no
C57 . H571 . 0.987 no
C58 . C59 . 1.502(9) yes
C58 . H581 . 0.990 no
C58 . H582 . 0.993 no
C59 . H592 . 0.985 no
C59 . H591 . 0.993 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . Si1 . C3 . 108.0(2) yes
C2 . Si1 . C53 . 112.2(3) yes
C3 . Si1 . C53 . 105.0(2) yes
C2 . Si1 . C54 . 110.6(2) yes
C3 . Si1 . C54 . 109.6(2) yes
C53 . Si1 . C54 . 111.2(2) yes
Si1 . C2 . H21 . 109.6 no
Si1 . C2 . H23 . 108.8 no
H21 . C2 . H23 . 109.1 no
Si1 . C2 . H22 . 111.2 no
H21 . C2 . H22 . 109.8 no
H23 . C2 . H22 . 108.4 no
Si1 . C3 . C4 . 170.4(4) yes
C3 . C4 . C5 . 177.4(4) yes
C4 . C5 . C6 . 117.1(3) yes
C4 . C5 . C40 . 116.8(3) yes
C6 . C5 . C40 . 126.1(3) yes
C5 . C6 . N1 . 125.8(3) yes
C5 . C6 . C52 . 125.1(3) yes
N1 . C6 . C52 . 109.1(3) yes
C6 . N1 . C8 . 108.1(3) yes
C6 . N1 . H11 . 124.4(14) no
C8 . N1 . H11 . 124.9(14) no
N1 . C8 . C9 . 126.1(3) yes
N1 . C8 . C51 . 108.3(3) yes
C9 . C8 . C51 . 125.6(3) yes
C8 . C9 . C10 . 118.0(3) yes
C8 . C9 . C19 . 124.8(3) yes
C10 . C9 . C19 . 117.1(3) yes
C9 . C10 . C11 . 120.7(4) yes
C9 . C10 . C15 . 119.1(4) yes
C11 . C10 . C15 . 120.2(3) yes
C10 . C11 . C12 . 118.9(4) yes
C10 . C11 . C18 . 121.1(3) yes
C12 . C11 . C18 . 119.9(4) yes
C11 . C12 . C13 . 121.7(4) yes
C11 . C12 . H121 . 119.0 no
C13 . C12 . H121 . 119.2 no
C12 . C13 . C14 . 118.7(4) yes
C12 . C13 . C17 . 121.3(5) yes
C14 . C13 . C17 . 120.1(5) yes
C13 . C14 . C15 . 121.5(4) yes
C13 . C14 . H141 . 119.1 no
C15 . C14 . H141 . 119.4 no
C10 . C15 . C14 . 118.9(4) yes
C10 . C15 . C16 . 121.2(3) yes
C14 . C15 . C16 . 119.9(4) yes
C15 . C16 . H161 . 110.3 no
C15 . C16 . H163 . 109.5 no
H161 . C16 . H163 . 108.3 no
C15 . C16 . H162 . 111.0 no
H161 . C16 . H162 . 109.0 no
H163 . C16 . H162 . 108.7 no
C13 . C17 . H172 . 109.0 no
C13 . C17 . H171 . 109.2 no
H172 . C17 . H171 . 111.5 no
C13 . C17 . H173 . 109.4 no
H172 . C17 . H173 . 108.3 no
H171 . C17 . H173 . 109.5 no
C11 . C18 . H182 . 110.7 no
C11 . C18 . H181 . 111.1 no
H182 . C18 . H181 . 108.9 no
C11 . C18 . H183 . 109.2 no
H182 . C18 . H183 . 107.3 no
H181 . C18 . H183 . 109.7 no
C9 . C19 . N4 . 127.2(3) yes
C9 . C19 . C23 . 124.3(3) yes
N4 . C19 . C23 . 108.4(3) yes
C19 . N4 . C21 . 107.9(3) yes
N4 . C21 . C22 . 109.1(3) yes
N4 . C21 . C24 . 126.1(3) yes
C22 . C21 . C24 . 124.8(3) yes
C21 . C22 . C23 . 107.1(3) yes
C21 . C22 . H221 . 125.9 no
C23 . C22 . H221 . 126.9 no
C19 . C23 . C22 . 107.4(3) yes
C19 . C23 . H231 . 125.0 no
C22 . C23 . H231 . 127.6 no
C21 . C24 . C25 . 125.6(3) yes
C21 . C24 . C45 . 116.8(3) yes
C25 . C24 . C45 . 117.5(3) yes
C24 . C25 . N3 . 125.5(3) yes
C24 . C25 . C44 . 124.8(3) yes
N3 . C25 . C44 . 109.6(3) yes
C25 . N3 . C27 . 107.5(3) yes
C25 . N3 . H31 . 126.4(13) no
C27 . N3 . H31 . 125.6(13) no
N3 . C27 . C28 . 126.7(3) yes
N3 . C27 . C43 . 108.5(3) yes
C28 . C27 . C43 . 124.8(3) yes
C27 . C28 . C29 . 117.5(3) yes
C27 . C28 . C38 . 124.7(3) yes
C29 . C28 . C38 . 117.7(3) yes
C28 . C29 . C30 . 120.8(3) yes
C28 . C29 . C34 . 118.8(3) yes
C30 . C29 . C34 . 120.4(3) yes
C29 . C30 . C31 . 117.8(4) yes
C29 . C30 . C37 . 121.2(3) yes
C31 . C30 . C37 . 121.0(4) yes
C30 . C31 . C32 . 122.6(4) yes
C30 . C31 . H311 . 118.6 no
C32 . C31 . H311 . 118.7 no
C31 . C32 . C33 . 118.4(3) yes
C31 . C32 . C36 . 121.6(4) yes
C33 . C32 . C36 . 120.1(4) yes
C32 . C33 . C34 . 121.6(4) yes
C32 . C33 . H331 . 119.4 no
C34 . C33 . H331 . 119.0 no
C29 . C34 . C33 . 119.2(4) yes
C29 . C34 . C35 . 120.4(3) yes
C33 . C34 . C35 . 120.4(4) yes
C34 . C35 . H352 . 109.3 no
C34 . C35 . H351 . 112.4 no
H352 . C35 . H351 . 109.4 no
C34 . C35 . H353 . 108.8 no
H352 . C35 . H353 . 108.8 no
H351 . C35 . H353 . 108.2 no
C32 . C36 . H363 . 110.4 no
C32 . C36 . H362 . 109.8 no
H363 . C36 . H362 . 107.9 no
C32 . C36 . H361 . 111.0 no
H363 . C36 . H361 . 110.5 no
H362 . C36 . H361 . 107.2 no
C30 . C37 . H373 . 111.5 no
C30 . C37 . H372 . 111.5 no
H373 . C37 . H372 . 107.4 no
C30 . C37 . H371 . 109.6 no
H373 . C37 . H371 . 109.1 no
H372 . C37 . H371 . 107.6 no
C28 . C38 . N2 . 126.3(3) yes
C28 . C38 . C42 . 125.4(3) yes
N2 . C38 . C42 . 108.3(3) yes
C38 . N2 . C40 . 107.7(3) yes
C5 . C40 . N2 . 126.4(3) yes
C5 . C40 . C41 . 125.2(3) yes
N2 . C40 . C41 . 108.4(3) yes
C40 . C41 . C42 . 107.8(3) yes
C40 . C41 . H411 . 125.5 no
C42 . C41 . H411 . 126.6 no
C38 . C42 . C41 . 107.8(3) yes
C38 . C42 . H421 . 125.3 no
C41 . C42 . H421 . 126.9 no
C27 . C43 . C44 . 107.1(3) yes
C27 . C43 . H431 . 125.3 no
C44 . C43 . H431 . 127.6 no
C25 . C44 . C43 . 107.2(3) yes
C25 . C44 . H441 . 126.5 no
C43 . C44 . H441 . 126.3 no
C24 . C45 . C46 . 176.1(4) yes
C45 . C46 . Si2 . 171.9(3) yes
C46 . Si2 . C48 . 111.8(2) yes
C46 . Si2 . C49 . 108.6(2) yes
C48 . Si2 . C49 . 116.2(3) yes
C46 . Si2 . C50 . 105.0(3) yes
C48 . Si2 . C50 . 108.0(3) yes
C49 . Si2 . C50 . 106.6(3) yes
Si2 . C48 . H481 . 109.3 no
Si2 . C48 . H483 . 109.7 no
H481 . C48 . H483 . 109.1 no
Si2 . C48 . H482 . 109.8 no
H481 . C48 . H482 . 109.5 no
H483 . C48 . H482 . 109.5 no
Si2 . C49 . H491 . 109.6 no
Si2 . C49 . H492 . 107.8 no
H491 . C49 . H492 . 109.0 no
Si2 . C49 . H493 . 109.6 no
H491 . C49 . H493 . 111.7 no
H492 . C49 . H493 . 108.9 no
Si2 . C50 . H502 . 109.4 no
Si2 . C50 . H501 . 109.3 no
H502 . C50 . H501 . 109.8 no
Si2 . C50 . H503 . 108.9 no
H502 . C50 . H503 . 108.7 no
H501 . C50 . H503 . 110.7 no
C8 . C51 . C52 . 108.0(3) yes
C8 . C51 . H511 . 126.1 no
C52 . C51 . H511 . 125.9 no
C6 . C52 . C51 . 106.5(3) yes
C6 . C52 . H521 . 126.6 no
C51 . C52 . H521 . 126.9 no
Si1 . C53 . H531 . 110.7 no
Si1 . C53 . H533 . 109.2 no
H531 . C53 . H533 . 108.9 no
Si1 . C53 . H532 . 109.9 no
H531 . C53 . H532 . 109.2 no
H533 . C53 . H532 . 109.0 no
Si1 . C54 . H541 . 110.0 no
Si1 . C54 . H543 . 108.0 no
H541 . C54 . H543 . 109.9 no
Si1 . C54 . H542 . 110.0 no
H541 . C54 . H542 . 109.1 no
H543 . C54 . H542 . 109.9 no
C56 . N5 . C59 . 110.3(5) yes
N5 . C56 . C57 . 103.9(6) yes
N5 . C56 . H561 . 109.4 no
C57 . C56 . H561 . 112.4 no
N5 . C56 . H562 . 112.0 no
C57 . C56 . H562 . 110.6 no
H561 . C56 . H562 . 108.5 no
C56 . C57 . C58 . 102.9(6) yes
C56 . C57 . H572 . 109.4 no
C58 . C57 . H572 . 111.3 no
C56 . C57 . H571 . 110.9 no
C58 . C57 . H571 . 111.1 no
H572 . C57 . H571 . 110.9 no
C57 . C58 . C59 . 102.6(5) yes
C57 . C58 . H581 . 110.9 no
C59 . C58 . H581 . 110.0 no
C57 . C58 . H582 . 112.9 no
C59 . C58 . H582 . 111.5 no
H581 . C58 . H582 . 108.9 no
C58 . C59 . N5 . 106.8(5) yes
C58 . C59 . H592 . 110.0 no
N5 . C59 . H592 . 110.4 no
C58 . C59 . H591 . 109.2 no
N5 . C59 . H591 . 109.9 no
H592 . C59 . H591 . 110.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C44 . H441 . N5 . 166 0.95 2.40 3.325(6) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
3 0 5 x .
-2 -3 2 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_ZWP367_130K
_database_code_depnum_ccdc_archive 'CCDC 1910500'
loop_
_audit_author_name
_audit_author_address
'Prescimone A.'
;Universitaet Basel
Switzerland
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-11-09
_audit_creation_method           CRYSTALS_ver_14.61_build_7031

_oxford_structure_analysis_title 'ZWP367_130K in P -1'
_chemical_name_systematic        
S,S'-(((10,20-bis(3,5-di-tert-butylphenyl)porphyrin-5,15-diyl)bis(ethyne-2,1-diyl))bis(4,1-phenylene))diethanethioate
_chemical_melting_point          'not measured'
_chemical_compound_source        'Patrick Zwick'

_exptl_crystal_recrystallization_method 
; 
THF / MeOH
;


# start Validation Reply Form
_vrf_PLAT029_ZWP367_130K         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.891 Why?  
RESPONSE: the crystal was very weakly diffracting at high angles, however the 
one measured was the best available
;

_vrf_PLAT601_ZWP367_130K         
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .         94 Ang**3
RESPONSE: SQUEEZE has been tried but no electron density has been found
;
# end Validation Reply Form


_refine_special_details          
; 
? 
;
#end of refcif 
_cell_length_a                   10.2458(5)
_cell_length_b                   16.2032(7)
_cell_length_c                   19.8087(9)
_cell_angle_alpha                72.034(3)
_cell_angle_beta                 79.820(4)
_cell_angle_gamma                73.234(4)
_cell_volume                     2981.3(2)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0137 0.0067 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0241 0.0134 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0389 0.0241 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.2925 0.4296 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C34 H33 N2 O1 S1 
# Dc =      0.58 Fooo =    550.00 Mu =      3.80 M =    517.71
# Found Formula = C68 H66 N4 O2 S2 
# Dc =      1.15 FOOO =   1100.00 Mu =      7.61 M =   1035.43

_chemical_formula_sum            'C68 H66 N4 O2 S2'
_chemical_formula_moiety         'C68 H66 N4 O2 S2'
_chemical_formula_weight         1035.43


_cell_measurement_temperature    130
_cell_measurement_reflns_used    54315
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      57.12

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.050

_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    0.761

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.1321
_exptl_absorpt_correction_T_max  0.9182

_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_device       Area
_diffrn_detector                 Pilatus300K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Metaljet D2'
_diffrn_source_voltage           70
_diffrn_source_current           2.860
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area X-Red32 1.65.0.0 (STOE, 2018) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      130
_diffrn_reflns_number            39162
_diffrn_reflns_av_unetI/netI     0.086
_reflns_number_total             10597
_diffrn_reflns_av_R_equivalents  0.067
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10597 
# Theoretical number of reflections is about 24359 


_diffrn_reflns_theta_min         3.939
_diffrn_reflns_theta_max         56.933
_diffrn_measured_fraction_theta_max 0.871

_diffrn_reflns_theta_full        54.000
_diffrn_measured_fraction_theta_full 0.891


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -18
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.55
_refine_diff_density_max         1.46


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10545
_oxford_refine_ls_R_factor_ref   0.1622
_refine_ls_wR_factor_ref         0.3506
_refine_ls_goodness_of_fit_ref   1.1616
_refine_ls_shift/su_max          0.0005404
_refine_ls_shift/su_mean         0.0000248


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10556
_refine_ls_R_factor_all          0.1631
_refine_ls_wR_factor_all         0.3578

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5384
_refine_ls_R_factor_gt           0.1045
_refine_ls_wR_factor_gt          0.2747


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.20P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.60336(15) 0.38625(11) 0.69532(8) 0.0908 1.0000 Uani . . . . . .
C2 C 0.5819(7) 0.3682(4) 0.7880(3) 0.0865 1.0000 Uani . . . . . .
O3 O 0.4705(5) 0.3753(3) 0.8226(2) 0.1028 1.0000 Uani . . . . . .
C4 C 0.7141(8) 0.3432(5) 0.8190(4) 0.1099 1.0000 Uani . . . . . .
C6 C 0.4380(6) 0.4025(4) 0.6737(3) 0.0803 1.0000 Uani . . . . . .
C7 C 0.3398(6) 0.4833(4) 0.6707(3) 0.0829 1.0000 Uani . . . . . .
C8 C 0.2127(6) 0.4979(4) 0.6491(3) 0.0821 1.0000 Uani . . . . . .
C9 C 0.1776(5) 0.4319(4) 0.6297(3) 0.0760 1.0000 Uani . . . . . .
C10 C 0.2749(6) 0.3502(4) 0.6343(3) 0.0875 1.0000 Uani . . . . . .
C12 C 0.4039(6) 0.3356(4) 0.6560(3) 0.0902 1.0000 Uani . . . . . .
C13 C 0.0496(5) 0.4459(3) 0.6058(3) 0.0721 1.0000 Uani . . . . . .
C14 C -0.0592(6) 0.4573(3) 0.5820(3) 0.0742 1.0000 Uani . . . . . .
C15 C -0.1848(5) 0.4703(3) 0.5557(3) 0.0666 1.0000 Uani . . . . . .
C16 C -0.2045(5) 0.4009(3) 0.5330(3) 0.0694 1.0000 Uani . . . . . .
N17 N -0.3231(4) 0.4000(2) 0.5125(2) 0.0682 1.0000 Uani . . . . . .
C18 C -0.2963(5) 0.3219(3) 0.4934(3) 0.0693 1.0000 Uani . . . . . .
C19 C -0.3900(5) 0.2921(3) 0.4683(2) 0.0656 1.0000 Uani . . . . . .
C20 C -0.3410(5) 0.2053(3) 0.4495(3) 0.0695 1.0000 Uani . . . . . .
C21 C -0.3112(5) 0.2064(3) 0.3779(3) 0.0733 1.0000 Uani . . . . . .
C22 C -0.2583(5) 0.1280(3) 0.3566(3) 0.0743 1.0000 Uani . . . . . .
C23 C -0.2397(5) 0.0475(3) 0.4110(3) 0.0733 1.0000 Uani . . . . . .
C24 C -0.3187(5) 0.1233(3) 0.5016(3) 0.0690 1.0000 Uani . . . . . .
C25 C -0.2688(5) 0.0427(3) 0.4829(3) 0.0694 1.0000 Uani . . . . . .
C26 C -0.2475(5) -0.0464(3) 0.5415(3) 0.0751 1.0000 Uani . . . . . .
C27 C -0.1959(6) -0.1266(3) 0.5108(3) 0.0904 1.0000 Uani . . . . . .
C28 C -0.1414(7) -0.0495(4) 0.5889(4) 0.1013 1.0000 Uani . . . . . .
C29 C -0.3830(6) -0.0536(4) 0.5875(3) 0.0883 1.0000 Uani . . . . . .
C30 C -0.2263(7) 0.1319(4) 0.2781(3) 0.0907 1.0000 Uani . . . . . .
C32 C -0.1424(8) 0.0424(5) 0.2654(4) 0.1154 1.0000 Uani . . . . . .
C33 C -0.3563(8) 0.1607(6) 0.2428(4) 0.1354 1.0000 Uani . . . . . .
C34 C -0.1361(11) 0.1977(6) 0.2415(5) 0.1504 1.0000 Uani . . . . . .
C35 C -0.4737(5) 0.6610(3) 0.5425(2) 0.0669 1.0000 Uani . . . . . .
N36 N -0.4100(4) 0.5758(2) 0.5358(2) 0.0650 1.0000 Uani . . . . . .
C37 C -0.2803(5) 0.5532(3) 0.5531(3) 0.0676 1.0000 Uani . . . . . .
C38 C -0.2583(5) 0.6273(3) 0.5693(3) 0.0726 1.0000 Uani . . . . . .
C41 C -0.3746(5) 0.6930(3) 0.5625(3) 0.0740 1.0000 Uani . . . . . .
C42 C -0.1556(5) 0.2747(3) 0.5011(3) 0.0749 1.0000 Uani . . . . . .
C43 C -0.1002(5) 0.3222(3) 0.5264(3) 0.0764 1.0000 Uani . . . . . .
S48 S 0.61874(16) 0.13977(11) 0.80986(8) 0.0915 1.0000 Uani . . . . . .
C49 C 0.6692(6) 0.1287(4) 0.7233(3) 0.0847 1.0000 Uani . . . . . .
O50 O 0.6007(5) 0.1104(3) 0.6894(2) 0.1039 1.0000 Uani . . . . . .
C55 C 0.8077(7) 0.1444(5) 0.6946(4) 0.1072 1.0000 Uani . . . . . .
C56 C 0.4518(6) 0.1239(4) 0.8293(3) 0.0821 1.0000 Uani . . . . . .
C57 C 0.4307(6) 0.0394(4) 0.8364(3) 0.0843 1.0000 Uani . . . . . .
C58 C 0.3007(5) 0.0268(4) 0.8579(3) 0.0784 1.0000 Uani . . . . . .
C59 C 0.1895(6) 0.0955(4) 0.8732(3) 0.0787 1.0000 Uani . . . . . .
C60 C 0.2142(6) 0.1791(4) 0.8658(3) 0.0869 1.0000 Uani . . . . . .
C61 C 0.3432(6) 0.1921(4) 0.8444(3) 0.0846 1.0000 Uani . . . . . .
N63 N -0.6883(4) 0.0686(2) 1.0389(2) 0.0687 1.0000 Uani . . . . . .
C64 C -0.7151(5) 0.1522(3) 1.0487(3) 0.0664 1.0000 Uani . . . . . .
C65 C -0.8568(5) 0.1776(3) 1.0720(3) 0.0734 1.0000 Uani . . . . . .
C66 C -0.9124(5) 0.1100(3) 1.0767(3) 0.0734 1.0000 Uani . . . . . .
C67 C -0.8049(5) 0.0400(3) 1.0565(3) 0.0694 1.0000 Uani . . . . . .
C68 C -0.1807(5) 0.0422(3) 0.9476(3) 0.0689 1.0000 Uani . . . . . .
C69 C -0.2838(5) 0.1058(3) 0.9736(3) 0.0693 1.0000 Uani . . . . . .
N70 N -0.4173(4) 0.1035(2) 0.9922(2) 0.0680 1.0000 Uani . . . . . .
C71 C -0.4811(5) 0.1785(3) 1.0148(2) 0.0654 1.0000 Uani . . . . . .
C72 C -0.6207(5) 0.2042(3) 1.0387(3) 0.0670 1.0000 Uani . . . . . .
C74 C -0.6734(5) 0.2925(3) 1.0546(3) 0.0668 1.0000 Uani . . . . . .
C75 C -0.7049(5) 0.2956(3) 1.1246(3) 0.0720 1.0000 Uani . . . . . .
C76 C -0.7527(5) 0.3770(3) 1.1425(3) 0.0726 1.0000 Uani . . . . . .
C77 C -0.7704(5) 0.4547(3) 1.0856(3) 0.0697 1.0000 Uani . . . . . .
C78 C -0.6895(5) 0.3715(3) 0.9996(3) 0.0671 1.0000 Uani . . . . . .
C79 C -0.7395(5) 0.4546(3) 1.0143(3) 0.0667 1.0000 Uani . . . . . .
C82 C -0.7589(5) 0.5412(3) 0.9524(3) 0.0737 1.0000 Uani . . . . . .
C83 C -0.8329(6) 0.6232(3) 0.9796(3) 0.0905 1.0000 Uani . . . . . .
C84 C -0.6170(6) 0.5523(4) 0.9162(3) 0.0862 1.0000 Uani . . . . . .
C85 C -0.8425(7) 0.5346(4) 0.8985(3) 0.0977 1.0000 Uani . . . . . .
C86 C -0.7792(6) 0.3833(3) 1.2184(3) 0.0809 1.0000 Uani . . . . . .
C87 C -0.7912(10) 0.2934(5) 1.2716(3) 0.1238 1.0000 Uani . . . . . .
C88 C -0.6564(7) 0.4074(5) 1.2354(3) 0.0989 1.0000 Uani . . . . . .
C89 C -0.9050(6) 0.4556(5) 1.2304(3) 0.0998 1.0000 Uani . . . . . .
C90 C -0.3835(5) 0.2278(3) 1.0119(3) 0.0748 1.0000 Uani . . . . . .
C91 C -0.2609(5) 0.1837(3) 0.9856(3) 0.0759 1.0000 Uani . . . . . .
C92 C -0.0509(6) 0.0627(3) 0.9204(3) 0.0751 1.0000 Uani . . . . . .
C93 C 0.0584(6) 0.0796(3) 0.8975(3) 0.0771 1.0000 Uani . . . . . .
H41 H 0.6989 0.3678 0.8592 0.1661 1.0000 Uiso R . . . . .
H42 H 0.7792 0.3666 0.7826 0.1660 1.0000 Uiso R . . . . .
H43 H 0.7441 0.2781 0.8353 0.1656 1.0000 Uiso R . . . . .
H71 H 0.3595 0.5286 0.6819 0.0985 1.0000 Uiso R . . . . .
H81 H 0.1487 0.5520 0.6467 0.0988 1.0000 Uiso R . . . . .
H101 H 0.2514 0.3055 0.6219 0.1049 1.0000 Uiso R . . . . .
H121 H 0.4676 0.2798 0.6586 0.1100 1.0000 Uiso R . . . . .
H211 H -0.3265 0.2616 0.3444 0.0888 1.0000 Uiso R . . . . .
H231 H -0.2056 -0.0061 0.3977 0.0881 1.0000 Uiso R . . . . .
H241 H -0.3343 0.1227 0.5491 0.0836 1.0000 Uiso R . . . . .
H271 H -0.1941 -0.1807 0.5483 0.1360 1.0000 Uiso R . . . . .
H272 H -0.2543 -0.1246 0.4773 0.1360 1.0000 Uiso R . . . . .
H273 H -0.1038 -0.1281 0.4875 0.1357 1.0000 Uiso R . . . . .
H283 H -0.1261 -0.1046 0.6265 0.1528 1.0000 Uiso R . . . . .
H282 H -0.1708 -0.0007 0.6111 0.1531 1.0000 Uiso R . . . . .
H281 H -0.0541 -0.0454 0.5605 0.1529 1.0000 Uiso R . . . . .
H291 H -0.3665 -0.1091 0.6261 0.1342 1.0000 Uiso R . . . . .
H292 H -0.4166 -0.0030 0.6077 0.1344 1.0000 Uiso R . . . . .
H293 H -0.4527 -0.0538 0.5597 0.1349 1.0000 Uiso R . . . . .
H321 H -0.1196 0.0512 0.2151 0.1736 1.0000 Uiso R . . . . .
H322 H -0.0598 0.0214 0.2891 0.1739 1.0000 Uiso R . . . . .
H323 H -0.1983 -0.0001 0.2836 0.1738 1.0000 Uiso R . . . . .
H331 H -0.3326 0.1660 0.1929 0.2061 1.0000 Uiso R . . . . .
H332 H -0.4089 0.2164 0.2504 0.2060 1.0000 Uiso R . . . . .
H333 H -0.4073 0.1155 0.2633 0.2057 1.0000 Uiso R . . . . .
H343 H -0.1072 0.1947 0.1937 0.2261 1.0000 Uiso R . . . . .
H342 H -0.1849 0.2581 0.2402 0.2259 1.0000 Uiso R . . . . .
H341 H -0.0557 0.1819 0.2669 0.2261 1.0000 Uiso R . . . . .
H381 H -0.1751 0.6293 0.5817 0.0868 1.0000 Uiso R . . . . .
H411 H -0.3891 0.7484 0.5694 0.0884 1.0000 Uiso R . . . . .
H421 H -0.1144 0.2205 0.4908 0.0897 1.0000 Uiso R . . . . .
H431 H -0.0104 0.3075 0.5374 0.0920 1.0000 Uiso R . . . . .
H552 H 0.8551 0.1033 0.6671 0.1611 1.0000 Uiso R . . . . .
H551 H 0.8609 0.1357 0.7337 0.1610 1.0000 Uiso R . . . . .
H553 H 0.7965 0.2048 0.6643 0.1611 1.0000 Uiso R . . . . .
H571 H 0.5036 -0.0082 0.8268 0.1017 1.0000 Uiso R . . . . .
H581 H 0.2838 -0.0291 0.8626 0.0938 1.0000 Uiso R . . . . .
H601 H 0.1399 0.2258 0.8760 0.1043 1.0000 Uiso R . . . . .
H611 H 0.3574 0.2470 0.8401 0.1020 1.0000 Uiso R . . . . .
H651 H -0.9029 0.2321 1.0821 0.0875 1.0000 Uiso R . . . . .
H661 H -1.0041 0.1089 1.0907 0.0880 1.0000 Uiso R . . . . .
H751 H -0.6947 0.2421 1.1609 0.0871 1.0000 Uiso R . . . . .
H771 H -0.8041 0.5095 1.0964 0.0836 1.0000 Uiso R . . . . .
H781 H -0.6659 0.3670 0.9538 0.0806 1.0000 Uiso R . . . . .
H831 H -0.8406 0.6767 0.9402 0.1367 1.0000 Uiso R . . . . .
H832 H -0.7811 0.6274 1.0135 0.1372 1.0000 Uiso R . . . . .
H833 H -0.9233 0.6193 1.0019 0.1367 1.0000 Uiso R . . . . .
H841 H -0.6243 0.6070 0.8778 0.1309 1.0000 Uiso R . . . . .
H842 H -0.5633 0.5559 0.9511 0.1308 1.0000 Uiso R . . . . .
H843 H -0.5690 0.5019 0.8977 0.1310 1.0000 Uiso R . . . . .
H851 H -0.8626 0.5908 0.8634 0.1473 1.0000 Uiso R . . . . .
H852 H -0.9259 0.5200 0.9218 0.1479 1.0000 Uiso R . . . . .
H853 H -0.7902 0.4897 0.8761 0.1477 1.0000 Uiso R . . . . .
H873 H -0.8058 0.2992 1.3197 0.1888 1.0000 Uiso R . . . . .
H872 H -0.8715 0.2795 1.2612 0.1887 1.0000 Uiso R . . . . .
H871 H -0.7086 0.2473 1.2659 0.1890 1.0000 Uiso R . . . . .
H881 H -0.6775 0.4202 1.2815 0.1496 1.0000 Uiso R . . . . .
H882 H -0.6377 0.4589 1.1971 0.1498 1.0000 Uiso R . . . . .
H883 H -0.5802 0.3561 1.2373 0.1501 1.0000 Uiso R . . . . .
H891 H -0.9053 0.4633 1.2770 0.1517 1.0000 Uiso R . . . . .
H892 H -0.9043 0.5112 1.1944 0.1519 1.0000 Uiso R . . . . .
H893 H -0.9865 0.4364 1.2291 0.1521 1.0000 Uiso R . . . . .
H901 H -0.4017 0.2812 1.0244 0.0894 1.0000 Uiso R . . . . .
H911 H -0.1764 0.1995 0.9775 0.0901 1.0000 Uiso R . . . . .
H361 H -0.4508 0.5406 0.5263 0.0800 1.0000 Uiso R . . . . .
H631 H -0.6071 0.0384 1.0248 0.0848 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3526(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . C2 . 1.751(7) yes
S1 . C6 . 1.747(6) yes
C2 . O3 . 1.217(7) yes
C2 . C4 . 1.484(9) yes
C4 . H41 . 0.967 no
C4 . H42 . 0.958 no
C4 . H43 . 0.973 no
C6 . C7 . 1.393(8) yes
C6 . C12 . 1.386(8) yes
C7 . C8 . 1.375(7) yes
C7 . H71 . 0.913 no
C8 . C9 . 1.395(8) yes
C8 . H81 . 0.924 no
C9 . C10 . 1.396(8) yes
C9 . C13 . 1.406(7) yes
C10 . C12 . 1.395(8) yes
C10 . H101 . 0.935 no
C12 . H121 . 0.942 no
C13 . C14 . 1.230(7) yes
C14 . C15 . 1.409(7) yes
C15 . C16 . 1.408(7) yes
C15 . C37 . 1.408(7) yes
C16 . N17 . 1.353(6) yes
C16 . C43 . 1.434(7) yes
N17 . C18 . 1.371(6) yes
C18 . C19 . 1.409(7) yes
C18 . C42 . 1.434(7) yes
C19 . C35 2_466 1.402(7) yes
C19 . C20 . 1.489(7) yes
C20 . C21 . 1.392(7) yes
C20 . C24 . 1.394(6) yes
C21 . C22 . 1.393(7) yes
C21 . H211 . 0.925 no
C22 . C23 . 1.400(7) yes
C22 . C30 . 1.517(8) yes
C23 . C25 . 1.386(7) yes
C23 . H231 . 0.937 no
C24 . C25 . 1.396(7) yes
C24 . H241 . 0.924 no
C25 . C26 . 1.534(6) yes
C26 . C27 . 1.521(8) yes
C26 . C28 . 1.538(8) yes
C26 . C29 . 1.533(7) yes
C27 . H271 . 0.956 no
C27 . H272 . 0.957 no
C27 . H273 . 0.972 no
C28 . H283 . 0.962 no
C28 . H282 . 0.969 no
C28 . H281 . 0.978 no
C29 . H291 . 0.977 no
C29 . H292 . 0.971 no
C29 . H293 . 0.977 no
C30 . C32 . 1.528(9) yes
C30 . C33 . 1.501(9) yes
C30 . C34 . 1.540(10) yes
C32 . H321 . 0.959 no
C32 . H322 . 0.962 no
C32 . H323 . 0.966 no
C33 . H331 . 0.958 no
C33 . H332 . 0.950 no
C33 . H333 . 0.967 no
C34 . H343 . 0.953 no
C34 . H342 . 0.956 no
C34 . H341 . 0.971 no
C35 . N36 . 1.382(6) yes
C35 . C41 . 1.425(7) yes
N36 . C37 . 1.349(6) yes
N36 . H361 . 0.876 no
C37 . C38 . 1.418(7) yes
C38 . C41 . 1.345(7) yes
C38 . H381 . 0.940 no
C41 . H411 . 0.914 no
C42 . C43 . 1.326(7) yes
C42 . H421 . 0.926 no
C43 . H431 . 0.929 no
S48 . C49 . 1.750(7) yes
S48 . C56 . 1.761(6) yes
C49 . O50 . 1.201(7) yes
C49 . C55 . 1.495(9) yes
C55 . H552 . 0.959 no
C55 . H551 . 0.977 no
C55 . H553 . 0.964 no
C56 . C57 . 1.408(8) yes
C56 . C61 . 1.387(8) yes
C57 . C58 . 1.379(7) yes
C57 . H571 . 0.947 no
C58 . C59 . 1.409(8) yes
C58 . H581 . 0.944 no
C59 . C60 . 1.407(8) yes
C59 . C93 . 1.413(7) yes
C60 . C61 . 1.370(7) yes
C60 . H601 . 0.950 no
C61 . H611 . 0.918 no
N63 . C64 . 1.370(6) yes
N63 . C67 . 1.355(6) yes
N63 . H631 . 0.881 no
C64 . C65 . 1.423(7) yes
C64 . C72 . 1.408(6) yes
C65 . C66 . 1.346(7) yes
C65 . H651 . 0.937 no
C66 . C67 . 1.438(7) yes
C66 . H661 . 0.935 no
C67 . C68 2_457 1.409(6) yes
C68 . C69 . 1.397(7) yes
C68 . C92 . 1.435(7) yes
C69 . N70 . 1.361(6) yes
C69 . C91 . 1.442(7) yes
N70 . C71 . 1.371(6) yes
C71 . C72 . 1.408(7) yes
C71 . C90 . 1.433(7) yes
C72 . C74 . 1.486(6) yes
C74 . C75 . 1.380(7) yes
C74 . C78 . 1.390(6) yes
C75 . C76 . 1.401(7) yes
C75 . H751 . 0.932 no
C76 . C77 . 1.397(7) yes
C76 . C86 . 1.509(7) yes
C77 . C79 . 1.392(7) yes
C77 . H771 . 0.931 no
C78 . C79 . 1.398(6) yes
C78 . H781 . 0.916 no
C79 . C82 . 1.541(6) yes
C82 . C83 . 1.532(8) yes
C82 . C84 . 1.537(7) yes
C82 . C85 . 1.527(8) yes
C83 . H831 . 0.964 no
C83 . H832 . 0.955 no
C83 . H833 . 0.964 no
C84 . H841 . 0.968 no
C84 . H842 . 0.982 no
C84 . H843 . 0.964 no
C85 . H851 . 0.952 no
C85 . H852 . 0.954 no
C85 . H853 . 0.951 no
C86 . C87 . 1.536(8) yes
C86 . C88 . 1.537(8) yes
C86 . C89 . 1.512(8) yes
C87 . H873 . 0.969 no
C87 . H872 . 0.982 no
C87 . H871 . 0.970 no
C88 . H881 . 0.971 no
C88 . H882 . 0.979 no
C88 . H883 . 0.959 no
C89 . H891 . 0.969 no
C89 . H892 . 0.963 no
C89 . H893 . 0.977 no
C90 . C91 . 1.356(8) yes
C90 . H901 . 0.932 no
C91 . H911 . 0.945 no
C92 . C93 . 1.207(7) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . S1 . C6 . 103.4(3) yes
S1 . C2 . O3 . 123.4(5) yes
S1 . C2 . C4 . 112.4(5) yes
O3 . C2 . C4 . 124.2(6) yes
C2 . C4 . H41 . 107.9 no
C2 . C4 . H42 . 108.0 no
H41 . C4 . H42 . 112.1 no
C2 . C4 . H43 . 108.8 no
H41 . C4 . H43 . 109.5 no
H42 . C4 . H43 . 110.5 no
S1 . C6 . C7 . 121.6(4) yes
S1 . C6 . C12 . 119.9(4) yes
C7 . C6 . C12 . 118.4(5) yes
C6 . C7 . C8 . 121.4(5) yes
C6 . C7 . H71 . 120.3 no
C8 . C7 . H71 . 118.2 no
C7 . C8 . C9 . 120.9(5) yes
C7 . C8 . H81 . 120.8 no
C9 . C8 . H81 . 118.3 no
C8 . C9 . C10 . 117.7(5) yes
C8 . C9 . C13 . 122.1(5) yes
C10 . C9 . C13 . 120.3(5) yes
C9 . C10 . C12 . 121.3(5) yes
C9 . C10 . H101 . 118.0 no
C12 . C10 . H101 . 120.7 no
C10 . C12 . C6 . 120.2(5) yes
C10 . C12 . H121 . 119.5 no
C6 . C12 . H121 . 120.3 no
C9 . C13 . C14 . 177.1(5) yes
C13 . C14 . C15 . 179.2(5) yes
C14 . C15 . C16 . 118.1(4) yes
C14 . C15 . C37 . 116.8(4) yes
C16 . C15 . C37 . 125.1(4) yes
C15 . C16 . N17 . 125.1(4) yes
C15 . C16 . C43 . 124.6(4) yes
N17 . C16 . C43 . 110.3(4) yes
C16 . N17 . C18 . 105.7(4) yes
N17 . C18 . C19 . 126.1(4) yes
N17 . C18 . C42 . 109.6(4) yes
C19 . C18 . C42 . 124.3(5) yes
C18 . C19 . C35 2_466 125.1(4) yes
C18 . C19 . C20 . 118.2(4) yes
C35 2_466 C19 . C20 . 116.7(4) yes
C19 . C20 . C21 . 118.9(4) yes
C19 . C20 . C24 . 121.9(4) yes
C21 . C20 . C24 . 119.2(4) yes
C20 . C21 . C22 . 122.0(4) yes
C20 . C21 . H211 . 117.6 no
C22 . C21 . H211 . 120.4 no
C21 . C22 . C23 . 116.4(5) yes
C21 . C22 . C30 . 120.5(4) yes
C23 . C22 . C30 . 123.1(4) yes
C22 . C23 . C25 . 123.8(4) yes
C22 . C23 . H231 . 117.7 no
C25 . C23 . H231 . 118.5 no
C20 . C24 . C25 . 121.0(5) yes
C20 . C24 . H241 . 119.2 no
C25 . C24 . H241 . 119.8 no
C24 . C25 . C23 . 117.5(4) yes
C24 . C25 . C26 . 119.7(4) yes
C23 . C25 . C26 . 122.8(4) yes
C25 . C26 . C27 . 112.0(4) yes
C25 . C26 . C28 . 108.9(4) yes
C27 . C26 . C28 . 108.5(5) yes
C25 . C26 . C29 . 109.8(4) yes
C27 . C26 . C29 . 108.5(4) yes
C28 . C26 . C29 . 109.0(5) yes
C26 . C27 . H271 . 109.7 no
C26 . C27 . H272 . 111.7 no
H271 . C27 . H272 . 107.5 no
C26 . C27 . H273 . 109.7 no
H271 . C27 . H273 . 108.9 no
H272 . C27 . H273 . 109.3 no
C26 . C28 . H283 . 111.0 no
C26 . C28 . H282 . 111.8 no
H283 . C28 . H282 . 107.5 no
C26 . C28 . H281 . 110.1 no
H283 . C28 . H281 . 108.2 no
H282 . C28 . H281 . 108.0 no
C26 . C29 . H291 . 108.7 no
C26 . C29 . H292 . 109.3 no
H291 . C29 . H292 . 109.1 no
C26 . C29 . H293 . 111.8 no
H291 . C29 . H293 . 109.4 no
H292 . C29 . H293 . 108.6 no
C22 . C30 . C32 . 112.8(5) yes
C22 . C30 . C33 . 110.3(5) yes
C32 . C30 . C33 . 108.9(6) yes
C22 . C30 . C34 . 109.9(5) yes
C32 . C30 . C34 . 104.8(6) yes
C33 . C30 . C34 . 110.0(7) yes
C30 . C32 . H321 . 108.1 no
C30 . C32 . H322 . 110.5 no
H321 . C32 . H322 . 109.7 no
C30 . C32 . H323 . 108.0 no
H321 . C32 . H323 . 110.0 no
H322 . C32 . H323 . 110.5 no
C30 . C33 . H331 . 108.2 no
C30 . C33 . H332 . 109.3 no
H331 . C33 . H332 . 110.8 no
C30 . C33 . H333 . 108.7 no
H331 . C33 . H333 . 109.8 no
H332 . C33 . H333 . 110.0 no
C30 . C34 . H343 . 109.7 no
C30 . C34 . H342 . 111.5 no
H343 . C34 . H342 . 108.1 no
C30 . C34 . H341 . 109.8 no
H343 . C34 . H341 . 108.8 no
H342 . C34 . H341 . 108.9 no
C19 2_466 C35 . N36 . 127.0(4) yes
C19 2_466 C35 . C41 . 125.9(5) yes
N36 . C35 . C41 . 107.2(4) yes
C35 . N36 . C37 . 109.0(4) yes
C35 . N36 . H361 . 124.8 no
C37 . N36 . H361 . 126.0 no
C15 . C37 . N36 . 125.9(4) yes
C15 . C37 . C38 . 126.2(4) yes
N36 . C37 . C38 . 107.8(4) yes
C37 . C38 . C41 . 108.5(4) yes
C37 . C38 . H381 . 124.7 no
C41 . C38 . H381 . 126.7 no
C35 . C41 . C38 . 107.5(5) yes
C35 . C41 . H411 . 125.4 no
C38 . C41 . H411 . 127.1 no
C18 . C42 . C43 . 107.2(5) yes
C18 . C42 . H421 . 124.8 no
C43 . C42 . H421 . 128.0 no
C16 . C43 . C42 . 107.1(5) yes
C16 . C43 . H431 . 126.4 no
C42 . C43 . H431 . 126.5 no
C49 . S48 . C56 . 104.7(3) yes
S48 . C49 . O50 . 124.1(5) yes
S48 . C49 . C55 . 113.5(5) yes
O50 . C49 . C55 . 122.4(6) yes
C49 . C55 . H552 . 109.7 no
C49 . C55 . H551 . 110.2 no
H552 . C55 . H551 . 109.3 no
C49 . C55 . H553 . 108.6 no
H552 . C55 . H553 . 109.1 no
H551 . C55 . H553 . 109.9 no
S48 . C56 . C57 . 119.9(4) yes
S48 . C56 . C61 . 119.8(4) yes
C57 . C56 . C61 . 120.0(5) yes
C56 . C57 . C58 . 118.6(5) yes
C56 . C57 . H571 . 121.4 no
C58 . C57 . H571 . 120.1 no
C57 . C58 . C59 . 122.0(5) yes
C57 . C58 . H581 . 120.1 no
C59 . C58 . H581 . 117.9 no
C58 . C59 . C60 . 118.0(5) yes
C58 . C59 . C93 . 120.6(5) yes
C60 . C59 . C93 . 121.4(5) yes
C59 . C60 . C61 . 120.4(5) yes
C59 . C60 . H601 . 118.6 no
C61 . C60 . H601 . 121.0 no
C56 . C61 . C60 . 121.1(5) yes
C56 . C61 . H611 . 119.8 no
C60 . C61 . H611 . 119.1 no
C64 . N63 . C67 . 109.0(4) yes
C64 . N63 . H631 . 124.5 no
C67 . N63 . H631 . 126.5 no
N63 . C64 . C65 . 107.7(4) yes
N63 . C64 . C72 . 126.9(4) yes
C65 . C64 . C72 . 125.4(4) yes
C64 . C65 . C66 . 108.1(4) yes
C64 . C65 . H651 . 125.7 no
C66 . C65 . H651 . 126.2 no
C65 . C66 . C67 . 107.4(4) yes
C65 . C66 . H661 . 126.2 no
C67 . C66 . H661 . 126.4 no
C66 . C67 . C68 2_457 126.1(4) yes
C66 . C67 . N63 . 107.9(4) yes
C68 2_457 C67 . N63 . 126.0(4) yes
C67 2_457 C68 . C69 . 125.1(4) yes
C67 2_457 C68 . C92 . 116.8(4) yes
C69 . C68 . C92 . 118.1(4) yes
C68 . C69 . N70 . 126.0(4) yes
C68 . C69 . C91 . 123.6(4) yes
N70 . C69 . C91 . 110.4(4) yes
C69 . N70 . C71 . 106.2(3) yes
N70 . C71 . C72 . 126.2(4) yes
N70 . C71 . C90 . 109.8(4) yes
C72 . C71 . C90 . 124.0(5) yes
C64 . C72 . C71 . 124.8(4) yes
C64 . C72 . C74 . 117.2(4) yes
C71 . C72 . C74 . 118.1(4) yes
C72 . C74 . C75 . 119.4(4) yes
C72 . C74 . C78 . 120.5(4) yes
C75 . C74 . C78 . 120.1(4) yes
C74 . C75 . C76 . 121.7(4) yes
C74 . C75 . H751 . 119.2 no
C76 . C75 . H751 . 119.1 no
C75 . C76 . C77 . 116.4(4) yes
C75 . C76 . C86 . 123.2(4) yes
C77 . C76 . C86 . 120.4(4) yes
C76 . C77 . C79 . 123.8(4) yes
C76 . C77 . H771 . 117.6 no
C79 . C77 . H771 . 118.6 no
C74 . C78 . C79 . 120.7(4) yes
C74 . C78 . H781 . 117.8 no
C79 . C78 . H781 . 121.5 no
C78 . C79 . C77 . 117.4(4) yes
C78 . C79 . C82 . 119.8(4) yes
C77 . C79 . C82 . 122.9(4) yes
C79 . C82 . C83 . 111.1(4) yes
C79 . C82 . C84 . 108.5(4) yes
C83 . C82 . C84 . 108.9(4) yes
C79 . C82 . C85 . 109.6(4) yes
C83 . C82 . C85 . 109.1(5) yes
C84 . C82 . C85 . 109.6(5) yes
C82 . C83 . H831 . 109.4 no
C82 . C83 . H832 . 109.3 no
H831 . C83 . H832 . 108.8 no
C82 . C83 . H833 . 111.4 no
H831 . C83 . H833 . 108.9 no
H832 . C83 . H833 . 109.0 no
C82 . C84 . H841 . 111.3 no
C82 . C84 . H842 . 109.4 no
H841 . C84 . H842 . 107.3 no
C82 . C84 . H843 . 110.5 no
H841 . C84 . H843 . 109.3 no
H842 . C84 . H843 . 109.0 no
C82 . C85 . H851 . 108.9 no
C82 . C85 . H852 . 110.3 no
H851 . C85 . H852 . 109.5 no
C82 . C85 . H853 . 109.2 no
H851 . C85 . H853 . 109.2 no
H852 . C85 . H853 . 109.8 no
C76 . C86 . C87 . 111.6(4) yes
C76 . C86 . C88 . 108.1(5) yes
C87 . C86 . C88 . 107.5(5) yes
C76 . C86 . C89 . 113.1(5) yes
C87 . C86 . C89 . 109.3(5) yes
C88 . C86 . C89 . 106.9(5) yes
C86 . C87 . H873 . 109.6 no
C86 . C87 . H872 . 106.8 no
H873 . C87 . H872 . 109.1 no
C86 . C87 . H871 . 109.8 no
H873 . C87 . H871 . 110.3 no
H872 . C87 . H871 . 111.2 no
C86 . C88 . H881 . 109.1 no
C86 . C88 . H882 . 108.3 no
H881 . C88 . H882 . 112.0 no
C86 . C88 . H883 . 106.9 no
H881 . C88 . H883 . 109.8 no
H882 . C88 . H883 . 110.6 no
C86 . C89 . H891 . 108.1 no
C86 . C89 . H892 . 110.7 no
H891 . C89 . H892 . 109.8 no
C86 . C89 . H893 . 108.9 no
H891 . C89 . H893 . 109.5 no
H892 . C89 . H893 . 109.9 no
C71 . C90 . C91 . 107.4(4) yes
C71 . C90 . H901 . 126.2 no
C91 . C90 . H901 . 126.4 no
C69 . C91 . C90 . 106.2(4) yes
C69 . C91 . H911 . 126.3 no
C90 . C91 . H911 . 127.5 no
C68 . C92 . C93 . 179.8(5) yes
C59 . C93 . C92 . 177.1(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C61 . H611 . O3 . 163 0.92 2.57 3.457(8) yes
N63 . H631 . N70 . 121 0.88 2.37 2.926(8) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-1 10 14 x .
1 0 2 x .
2 -1 1 x .
-1 -1 2 x .
9 3 3 x .
-2 5 1 x .
4 6 4 x .
-1 -1 3 x .
2 -2 2 x .
-1 2 0 x .
1 10 14 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_ZWP412_123K
_database_code_depnum_ccdc_archive 'CCDC 1910507'
loop_
_audit_author_name
_audit_author_address
'Prescimone A.'
;Universitaet Basel
Switzerland
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-06-01
_audit_creation_method           CRYSTALS_ver_14.61_build_6949

_oxford_structure_analysis_title 'ZWP412_123K_0m in P2(1)'
_chemical_name_systematic        
"[S,S'-(((10,20-bis(4-(tert-butyl)phenyl)porphyrinato-5,15-diyl)bis(ethyne-2,1-diyl))bis(4,1-phenylene)) diethanethioate]zinc(II)"
_chemical_melting_point          'not measured'
_exptl_crystal_recrystallization_method 
; 
;

_refine_special_details          
; 
? 
;
#end of refcif 
_cell_length_a                   10.5687(6)
_cell_length_b                   17.5433(9)
_cell_length_c                   14.2726(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.077(3)
_cell_angle_gamma                90
_cell_volume                     2646.3(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1 '
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn -1.5491 0.6778 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C60 H48 N4 O2 S2 Zn1 
# Dc =      1.24 Fooo =   1028.00 Mu =     17.35 M =    986.58
# Found Formula = C64 H56 N4 O3 S2 Zn1 
# Dc =      1.33 FOOO =   1108.00 Mu =     17.85 M =   1058.68

_chemical_formula_sum            'C64 H56 N4 O3 S2 Zn1'
_chemical_formula_moiety         'C64 H56 N4 O3 S2 Zn1'
_chemical_compound_source        .
_chemical_formula_weight         1058.68


_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1108
_exptl_absorpt_coefficient_mu    1.785

# Sheldrick geometric approximatio 0.84 0.87 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.87
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      123
_diffrn_reflns_number            13644
_diffrn_reflns_av_unetI/netI     0.054
_reflns_number_total             7406
_diffrn_reflns_av_R_equivalents  0.027
# Number of reflections without Friedels Law is 7406 
# Number of reflections with Friedels Law is 4831 
# Theoretical number of reflections is about 5050 


_diffrn_reflns_theta_min         3.993
_diffrn_reflns_theta_max         70.323
_diffrn_measured_fraction_theta_max 0.941

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.964


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -20
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.67
_refine_diff_density_max         0.37


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     1
_refine_ls_number_parameters     668
_refine_ls_number_reflns         7367
_oxford_refine_ls_R_factor_ref   0.0456
_refine_ls_wR_factor_ref         0.1170
_refine_ls_goodness_of_fit_ref   0.8466
_refine_ls_shift/su_max          0.0004331
_refine_ls_shift/su_mean         0.0000324


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7367
_refine_ls_R_factor_all          0.0456
_refine_ls_wR_factor_all         0.1170

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7044
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_gt          0.1153

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661-683 
_oxford_Hooft_y                  0.034(9) # for 2429 Friedel pairs 
_oxford_Bijvoet_difference       0.037(10) # for 2429 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          0.006(19) # for 2575 Friedel pairs 
_refine_ls_abs_structure_Flack   0.037(10)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 2429 Friedel Pairs 
;

# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 4.85P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.94299(4) 0.65663(4) 0.84832(3) 0.0183 1.0000 Uani . . . . . .
O1 O 0.7782(3) 0.65566(19) 0.7563(2) 0.0306 1.0000 Uani . . . . . .
C3 C 0.7382(8) 0.7190(4) 0.7062(7) 0.0921 1.0000 Uani . . . . . .
C4 C 0.6073(5) 0.7032(3) 0.6680(4) 0.0417 1.0000 Uani . . . . . .
C5 C 0.5896(5) 0.6190(3) 0.6857(4) 0.0453 1.0000 Uani . . . . . .
C6 C 0.6759(6) 0.6056(3) 0.7684(4) 0.0499 1.0000 Uani . . . . . .
N3 N 0.9050(3) 0.76209(18) 0.9047(2) 0.0187 1.0000 Uani . . . . . .
C8 C 0.9384(4) 0.8309(2) 0.8676(3) 0.0206 1.0000 Uani . . . . . .
C9 C 0.8763(4) 0.8920(2) 0.9165(3) 0.0222 1.0000 Uani . . . . . .
C10 C 0.8055(4) 0.8604(2) 0.9832(3) 0.0228 1.0000 Uani . . . . . .
C11 C 0.8217(4) 0.7784(2) 0.9767(3) 0.0209 1.0000 Uani . . . . . .
C12 C 0.7653(4) 0.7238(2) 1.0350(3) 0.0208 1.0000 Uani . . . . . .
C13 C 0.6674(4) 0.7480(2) 1.1039(3) 0.0201 1.0000 Uani . . . . . .
C14 C 0.6929(4) 0.7980(2) 1.1791(3) 0.0224 1.0000 Uani . . . . . .
C15 C 0.5977(4) 0.8165(2) 1.2425(3) 0.0249 1.0000 Uani . . . . . .
C16 C 0.4757(4) 0.7870(2) 1.2339(3) 0.0237 1.0000 Uani . . . . . .
C17 C 0.3722(4) 0.8082(3) 1.3041(3) 0.0292 1.0000 Uani . . . . . .
C18 C 0.3509(5) 0.8946(3) 1.3014(4) 0.0397 1.0000 Uani . . . . . .
C19 C 0.2457(4) 0.7690(3) 1.2823(3) 0.0365 1.0000 Uani . . . . . .
C20 C 0.4131(5) 0.7839(3) 1.4034(3) 0.0399 1.0000 Uani . . . . . .
C21 C 0.4520(4) 0.7387(2) 1.1586(3) 0.0242 1.0000 Uani . . . . . .
C22 C 0.5468(4) 0.7194(2) 1.0954(3) 0.0230 1.0000 Uani . . . . . .
C23 C 0.7895(4) 0.6429(2) 1.0305(3) 0.0228 1.0000 Uani . . . . . .
N2 N 0.8545(3) 0.60799(17) 0.9615(2) 0.0196 1.0000 Uani . . . . . .
C25 C 0.8477(4) 0.5308(2) 0.9817(3) 0.0181 1.0000 Uani . . . . . .
C26 C 0.8960(4) 0.4722(2) 0.9247(3) 0.0203 1.0000 Uani . . . . . .
C27 C 0.8649(4) 0.3956(2) 0.9523(3) 0.0204 1.0000 Uani . . . . . .
C28 C 0.8347(4) 0.3333(2) 0.9786(3) 0.0228 1.0000 Uani . . . . . .
C29 C 0.7963(4) 0.2607(2) 1.0130(3) 0.0215 1.0000 Uani . . . . . .
C30 C 0.8479(4) 0.1931(2) 0.9795(3) 0.0231 1.0000 Uani . . . . . .
C31 C 0.8047(4) 0.1232(2) 1.0118(3) 0.0255 1.0000 Uani . . . . . .
C32 C 0.7107(4) 0.1199(2) 1.0790(3) 0.0218 1.0000 Uani . . . . . .
S1 S 0.65082(10) 0.03090(6) 1.11943(7) 0.0261 1.0000 Uani . . . . . .
C34 C 0.5638(4) 0.0005(2) 1.0169(3) 0.0253 1.0000 Uani . . . . . .
O3 O 0.5666(3) 0.03404(19) 0.9442(2) 0.0373 1.0000 Uani . . . . . .
C36 C 0.4898(4) -0.0712(3) 1.0352(4) 0.0335 1.0000 Uani . . . . . .
C37 C 0.6613(4) 0.1869(3) 1.1155(3) 0.0257 1.0000 Uani . . . . . .
C38 C 0.7034(4) 0.2561(2) 1.0834(3) 0.0244 1.0000 Uani . . . . . .
C39 C 0.9697(4) 0.4822(2) 0.8430(3) 0.0197 1.0000 Uani . . . . . .
N4 N 1.0091(3) 0.55083(18) 0.8089(2) 0.0197 1.0000 Uani . . . . . .
C41 C 1.0811(4) 0.5347(2) 0.7308(3) 0.0203 1.0000 Uani . . . . . .
C42 C 1.0834(4) 0.4530(2) 0.7161(3) 0.0222 1.0000 Uani . . . . . .
C43 C 1.0161(4) 0.4213(2) 0.7857(3) 0.0218 1.0000 Uani . . . . . .
C44 C 1.1434(4) 0.5885(2) 0.6759(3) 0.0211 1.0000 Uani . . . . . .
C45 C 1.2155(4) 0.5626(2) 0.5919(3) 0.0208 1.0000 Uani . . . . . .
C46 C 1.3165(4) 0.5119(2) 0.5991(3) 0.0227 1.0000 Uani . . . . . .
C47 C 1.3809(4) 0.4860(2) 0.5197(3) 0.0249 1.0000 Uani . . . . . .
C48 C 1.3473(4) 0.5113(2) 0.4308(3) 0.0232 1.0000 Uani . . . . . .
C49 C 1.2472(4) 0.5627(2) 0.4241(3) 0.0254 1.0000 Uani . . . . . .
C50 C 1.1824(4) 0.5880(2) 0.5026(3) 0.0234 1.0000 Uani . . . . . .
C51 C 1.4151(4) 0.4835(3) 0.3417(3) 0.0317 1.0000 Uani . . . . . .
C52 C 1.4775(5) 0.5532(3) 0.2948(4) 0.0416 1.0000 Uani . . . . . .
C53 C 1.3191(5) 0.4488(3) 0.2740(4) 0.0455 1.0000 Uani . . . . . .
C54 C 1.5160(6) 0.4229(3) 0.3625(4) 0.0470 1.0000 Uani . . . . . .
C55 C 1.1423(3) 0.6699(2) 0.6927(2) 0.0200 1.0000 Uani . . . . . .
N1 N 1.0650(3) 0.70488(18) 0.7547(2) 0.0197 1.0000 Uani . . . . . .
C57 C 1.0885(4) 0.7813(2) 0.7449(3) 0.0193 1.0000 Uani . . . . . .
C58 C 1.0253(4) 0.8413(2) 0.7928(3) 0.0198 1.0000 Uani . . . . . .
C59 C 1.0500(4) 0.9170(2) 0.7620(3) 0.0223 1.0000 Uani . . . . . .
C60 C 1.0698(4) 0.9796(2) 0.7302(3) 0.0240 1.0000 Uani . . . . . .
C61 C 1.0966(4) 1.0529(2) 0.6895(3) 0.0243 1.0000 Uani . . . . . .
C62 C 1.1698(5) 1.0566(3) 0.6076(4) 0.0350 1.0000 Uani . . . . . .
C63 C 1.1965(5) 1.1257(3) 0.5677(4) 0.0396 1.0000 Uani . . . . . .
C64 C 1.1533(4) 1.1923(3) 0.6086(3) 0.0281 1.0000 Uani . . . . . .
S2 S 1.19578(10) 1.28124(7) 0.55727(8) 0.0322 1.0000 Uani . . . . . .
C66 C 1.0438(4) 1.3166(3) 0.5212(3) 0.0276 1.0000 Uani . . . . . .
O2 O 0.9476(3) 1.2830(2) 0.5350(2) 0.0432 1.0000 Uani . . . . . .
C68 C 1.0541(5) 1.3926(3) 0.4735(3) 0.0392 1.0000 Uani . . . . . .
C69 C 1.0798(4) 1.1894(3) 0.6877(3) 0.0304 1.0000 Uani . . . . . .
C70 C 1.0509(4) 1.1194(3) 0.7279(3) 0.0296 1.0000 Uani . . . . . .
C71 C 1.1861(4) 0.7933(2) 0.6755(3) 0.0234 1.0000 Uani . . . . . .
C72 C 1.2184(4) 0.7237(2) 0.6424(3) 0.0244 1.0000 Uani . . . . . .
C73 C 0.7760(4) 0.5197(2) 1.0660(3) 0.0217 1.0000 Uani . . . . . .
C74 C 0.7388(4) 0.5888(2) 1.0960(3) 0.0235 1.0000 Uani . . . . . .
H31 H 0.7332 0.7629 0.7476 0.1093 1.0000 Uiso R . . . . .
H32 H 0.7956 0.7294 0.6547 0.1093 1.0000 Uiso R . . . . .
H41 H 0.5431 0.7307 0.7028 0.0524 1.0000 Uiso R . . . . .
H42 H 0.6002 0.7162 0.6011 0.0521 1.0000 Uiso R . . . . .
H52 H 0.5018 0.6053 0.6985 0.0543 1.0000 Uiso R . . . . .
H51 H 0.6196 0.5905 0.6325 0.0539 1.0000 Uiso R . . . . .
H61 H 0.6313 0.6174 0.8276 0.0604 1.0000 Uiso R . . . . .
H62 H 0.7093 0.5531 0.7682 0.0607 1.0000 Uiso R . . . . .
H91 H 0.8845 0.9436 0.9047 0.0258 1.0000 Uiso R . . . . .
H101 H 0.7565 0.8870 1.0262 0.0282 1.0000 Uiso R . . . . .
H141 H 0.7742 0.8199 1.1862 0.0269 1.0000 Uiso R . . . . .
H151 H 0.6165 0.8504 1.2924 0.0304 1.0000 Uiso R . . . . .
H181 H 0.2853 0.9068 1.3444 0.0613 1.0000 Uiso R . . . . .
H182 H 0.4288 0.9210 1.3198 0.0608 1.0000 Uiso R . . . . .
H183 H 0.3271 0.9083 1.2392 0.0609 1.0000 Uiso R . . . . .
H192 H 0.1840 0.7869 1.3261 0.0568 1.0000 Uiso R . . . . .
H191 H 0.2534 0.7150 1.2867 0.0570 1.0000 Uiso R . . . . .
H193 H 0.2156 0.7826 1.2202 0.0565 1.0000 Uiso R . . . . .
H202 H 0.3441 0.7959 1.4444 0.0610 1.0000 Uiso R . . . . .
H201 H 0.4885 0.8108 1.4230 0.0609 1.0000 Uiso R . . . . .
H203 H 0.4278 0.7294 1.4037 0.0609 1.0000 Uiso R . . . . .
H211 H 0.3703 0.7179 1.1502 0.0288 1.0000 Uiso R . . . . .
H221 H 0.5283 0.6869 1.0456 0.0276 1.0000 Uiso R . . . . .
H301 H 0.9132 0.1940 0.9362 0.0290 1.0000 Uiso R . . . . .
H311 H 0.8401 0.0784 0.9892 0.0308 1.0000 Uiso R . . . . .
H362 H 0.4940 -0.1061 0.9824 0.0524 1.0000 Uiso R . . . . .
H361 H 0.5222 -0.0970 1.0883 0.0523 1.0000 Uiso R . . . . .
H363 H 0.4036 -0.0586 1.0473 0.0521 1.0000 Uiso R . . . . .
H371 H 0.6002 0.1840 1.1628 0.0313 1.0000 Uiso R . . . . .
H381 H 0.6735 0.3024 1.1102 0.0293 1.0000 Uiso R . . . . .
H421 H 1.1218 0.4266 0.6669 0.0281 1.0000 Uiso R . . . . .
H431 H 1.0017 0.3701 0.7951 0.0257 1.0000 Uiso R . . . . .
H461 H 1.3419 0.4950 0.6586 0.0282 1.0000 Uiso R . . . . .
H471 H 1.4476 0.4507 0.5279 0.0298 1.0000 Uiso R . . . . .
H491 H 1.2216 0.5790 0.3645 0.0297 1.0000 Uiso R . . . . .
H501 H 1.1169 0.6217 0.4959 0.0292 1.0000 Uiso R . . . . .
H522 H 1.5142 0.5372 0.2365 0.0646 1.0000 Uiso R . . . . .
H521 H 1.5430 0.5723 0.3364 0.0646 1.0000 Uiso R . . . . .
H523 H 1.4137 0.5917 0.2843 0.0652 1.0000 Uiso R . . . . .
H532 H 1.3624 0.4349 0.2174 0.0682 1.0000 Uiso R . . . . .
H531 H 1.2524 0.4859 0.2591 0.0679 1.0000 Uiso R . . . . .
H533 H 1.2824 0.4035 0.3018 0.0682 1.0000 Uiso R . . . . .
H541 H 1.5521 0.4064 0.3040 0.0789 1.0000 Uiso R . . . . .
H543 H 1.5814 0.4429 0.4041 0.0792 1.0000 Uiso R . . . . .
H542 H 1.4745 0.3798 0.3919 0.0787 1.0000 Uiso R . . . . .
H621 H 1.2013 1.0108 0.5812 0.0426 1.0000 Uiso R . . . . .
H631 H 1.2441 1.1293 0.5124 0.0466 1.0000 Uiso R . . . . .
H681 H 0.9895 1.4253 0.4971 0.0602 1.0000 Uiso R . . . . .
H682 H 1.1367 1.4133 0.4830 0.0603 1.0000 Uiso R . . . . .
H683 H 1.0402 1.3818 0.4083 0.0599 1.0000 Uiso R . . . . .
H691 H 1.0502 1.2339 0.7150 0.0347 1.0000 Uiso R . . . . .
H701 H 1.0034 1.1181 0.7821 0.0355 1.0000 Uiso R . . . . .
H711 H 1.2206 0.8413 0.6572 0.0282 1.0000 Uiso R . . . . .
H721 H 1.2789 0.7125 0.5958 0.0299 1.0000 Uiso R . . . . .
H731 H 0.7563 0.4725 1.0934 0.0262 1.0000 Uiso R . . . . .
H741 H 0.6913 0.6001 1.1494 0.0273 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10280(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . O1 . 2.180(3) yes
Zn1 . N3 . 2.057(3) yes
Zn1 . N2 . 2.053(3) yes
Zn1 . N4 . 2.062(3) yes
Zn1 . N1 . 2.042(3) yes
O1 . C3 . 1.387(7) yes
O1 . C6 . 1.403(6) yes
C3 . C4 . 1.511(8) yes
C3 . H31 . 0.972 no
C3 . H32 . 0.970 no
C4 . C5 . 1.511(7) yes
C4 . H41 . 0.970 no
C4 . H42 . 0.985 no
C5 . C6 . 1.509(7) yes
C5 . H52 . 0.977 no
C5 . H51 . 0.962 no
C6 . H61 . 0.989 no
C6 . H62 . 0.986 no
N3 . C8 . 1.365(5) yes
N3 . C11 . 1.384(5) yes
C8 . C9 . 1.438(6) yes
C8 . C58 . 1.420(6) yes
C9 . C10 . 1.334(6) yes
C9 . H91 . 0.924 no
C10 . C11 . 1.452(6) yes
C10 . H101 . 0.928 no
C11 . C12 . 1.402(6) yes
C12 . C13 . 1.490(6) yes
C12 . C23 . 1.443(6) yes
C13 . C14 . 1.413(5) yes
C13 . C22 . 1.375(6) yes
C14 . C15 . 1.393(6) yes
C14 . H141 . 0.946 no
C15 . C16 . 1.395(6) yes
C15 . H151 . 0.949 no
C16 . C17 . 1.530(6) yes
C16 . C21 . 1.391(6) yes
C17 . C18 . 1.533(6) yes
C17 . C19 . 1.536(6) yes
C17 . C20 . 1.542(6) yes
C18 . H181 . 0.951 no
C18 . H182 . 0.980 no
C18 . H183 . 0.953 no
C19 . H192 . 0.957 no
C19 . H191 . 0.952 no
C19 . H193 . 0.971 no
C20 . H202 . 0.959 no
C20 . H201 . 0.967 no
C20 . H203 . 0.968 no
C21 . C22 . 1.391(6) yes
C21 . H211 . 0.945 no
C22 . H221 . 0.931 no
C23 . N2 . 1.349(5) yes
C23 . C74 . 1.437(6) yes
N2 . C25 . 1.387(5) yes
C25 . C26 . 1.408(6) yes
C25 . C73 . 1.436(5) yes
C26 . C27 . 1.437(6) yes
C26 . C39 . 1.414(6) yes
C27 . C28 . 1.199(6) yes
C28 . C29 . 1.424(6) yes
C29 . C30 . 1.391(6) yes
C29 . C38 . 1.408(6) yes
C30 . C31 . 1.388(6) yes
C30 . H301 . 0.926 no
C31 . C32 . 1.383(6) yes
C31 . H311 . 0.929 no
C32 . S1 . 1.781(4) yes
C32 . C37 . 1.388(6) yes
S1 . C34 . 1.808(4) yes
C34 . O3 . 1.193(5) yes
C34 . C36 . 1.505(6) yes
C36 . H362 . 0.972 no
C36 . H361 . 0.947 no
C36 . H363 . 0.953 no
C37 . C38 . 1.371(6) yes
C37 . H371 . 0.936 no
C38 . H381 . 0.952 no
C39 . N4 . 1.364(5) yes
C39 . C43 . 1.432(6) yes
N4 . C41 . 1.380(5) yes
C41 . C42 . 1.450(5) yes
C41 . C44 . 1.393(6) yes
C42 . C43 . 1.343(6) yes
C42 . H421 . 0.934 no
C43 . H431 . 0.922 no
C44 . C45 . 1.493(6) yes
C44 . C55 . 1.447(6) yes
C45 . C46 . 1.393(6) yes
C45 . C50 . 1.394(5) yes
C46 . C47 . 1.398(6) yes
C46 . H461 . 0.939 no
C47 . C48 . 1.390(6) yes
C47 . H471 . 0.946 no
C48 . C49 . 1.394(6) yes
C48 . C51 . 1.539(5) yes
C49 . C50 . 1.387(6) yes
C49 . H491 . 0.937 no
C50 . H501 . 0.915 no
C51 . C52 . 1.542(7) yes
C51 . C53 . 1.527(7) yes
C51 . C54 . 1.535(7) yes
C52 . H522 . 0.961 no
C52 . H521 . 0.971 no
C52 . H523 . 0.965 no
C53 . H532 . 0.961 no
C53 . H531 . 0.982 no
C53 . H533 . 0.971 no
C54 . H541 . 0.962 no
C54 . H543 . 0.976 no
C54 . H542 . 0.971 no
C55 . N1 . 1.352(5) yes
C55 . C72 . 1.434(6) yes
N1 . C57 . 1.371(5) yes
C57 . C58 . 1.422(6) yes
C57 . C71 . 1.447(6) yes
C58 . C59 . 1.423(6) yes
C59 . C60 . 1.206(6) yes
C60 . C61 . 1.440(6) yes
C61 . C62 . 1.405(7) yes
C61 . C70 . 1.377(6) yes
C62 . C63 . 1.369(7) yes
C62 . H621 . 0.948 no
C63 . C64 . 1.385(7) yes
C63 . H631 . 0.939 no
C64 . S2 . 1.781(4) yes
C64 . C69 . 1.372(7) yes
S2 . C66 . 1.796(4) yes
C66 . O2 . 1.192(6) yes
C66 . C68 . 1.500(6) yes
C68 . H681 . 0.954 no
C68 . H682 . 0.955 no
C68 . H683 . 0.961 no
C69 . C70 . 1.389(6) yes
C69 . H691 . 0.927 no
C70 . H701 . 0.923 no
C71 . C72 . 1.353(6) yes
C71 . H711 . 0.953 no
C72 . H721 . 0.945 no
C73 . C74 . 1.344(6) yes
C73 . H731 . 0.940 no
C74 . H741 . 0.934 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Zn1 . N3 . 94.97(13) yes
O1 . Zn1 . N2 . 96.09(12) yes
N3 . Zn1 . N2 . 88.67(12) yes
O1 . Zn1 . N4 . 95.69(13) yes
N3 . Zn1 . N4 . 169.33(13) yes
N2 . Zn1 . N4 . 89.74(13) yes
O1 . Zn1 . N1 . 96.53(12) yes
N3 . Zn1 . N1 . 90.40(12) yes
N2 . Zn1 . N1 . 167.38(13) yes
N4 . Zn1 . N1 . 88.85(13) yes
Zn1 . O1 . C3 . 123.2(3) yes
Zn1 . O1 . C6 . 123.1(3) yes
C3 . O1 . C6 . 109.3(4) yes
O1 . C3 . C4 . 108.5(5) yes
O1 . C3 . H31 . 109.7 no
C4 . C3 . H31 . 108.3 no
O1 . C3 . H32 . 110.5 no
C4 . C3 . H32 . 109.5 no
H31 . C3 . H32 . 110.2 no
C3 . C4 . C5 . 103.4(5) yes
C3 . C4 . H41 . 111.4 no
C5 . C4 . H41 . 108.3 no
C3 . C4 . H42 . 112.1 no
C5 . C4 . H42 . 112.3 no
H41 . C4 . H42 . 109.2 no
C4 . C5 . C6 . 102.0(4) yes
C4 . C5 . H52 . 112.9 no
C6 . C5 . H52 . 112.9 no
C4 . C5 . H51 . 109.6 no
C6 . C5 . H51 . 109.8 no
H52 . C5 . H51 . 109.5 no
C5 . C6 . O1 . 105.7(4) yes
C5 . C6 . H61 . 110.4 no
O1 . C6 . H61 . 110.0 no
C5 . C6 . H62 . 111.0 no
O1 . C6 . H62 . 107.9 no
H61 . C6 . H62 . 111.6 no
Zn1 . N3 . C8 . 126.4(3) yes
Zn1 . N3 . C11 . 126.9(3) yes
C8 . N3 . C11 . 105.7(3) yes
N3 . C8 . C9 . 110.6(4) yes
N3 . C8 . C58 . 125.0(4) yes
C9 . C8 . C58 . 124.3(4) yes
C8 . C9 . C10 . 107.1(4) yes
C8 . C9 . H91 . 126.8 no
C10 . C9 . H91 . 126.1 no
C9 . C10 . C11 . 107.4(4) yes
C9 . C10 . H101 . 125.3 no
C11 . C10 . H101 . 127.3 no
C10 . C11 . N3 . 109.1(4) yes
C10 . C11 . C12 . 126.1(4) yes
N3 . C11 . C12 . 124.8(4) yes
C11 . C12 . C13 . 119.6(3) yes
C11 . C12 . C23 . 124.7(4) yes
C13 . C12 . C23 . 115.6(4) yes
C12 . C13 . C14 . 123.1(4) yes
C12 . C13 . C22 . 118.9(3) yes
C14 . C13 . C22 . 118.0(4) yes
C13 . C14 . C15 . 120.1(4) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 119.5 no
C14 . C15 . C16 . 121.6(4) yes
C14 . C15 . H151 . 118.9 no
C16 . C15 . H151 . 119.5 no
C15 . C16 . C17 . 120.9(4) yes
C15 . C16 . C21 . 117.4(4) yes
C17 . C16 . C21 . 121.7(4) yes
C16 . C17 . C18 . 109.2(4) yes
C16 . C17 . C19 . 112.4(4) yes
C18 . C17 . C19 . 108.1(4) yes
C16 . C17 . C20 . 109.6(4) yes
C18 . C17 . C20 . 109.7(4) yes
C19 . C17 . C20 . 107.8(4) yes
C17 . C18 . H181 . 108.2 no
C17 . C18 . H182 . 109.6 no
H181 . C18 . H182 . 109.5 no
C17 . C18 . H183 . 108.1 no
H181 . C18 . H183 . 110.7 no
H182 . C18 . H183 . 110.6 no
C17 . C19 . H192 . 108.3 no
C17 . C19 . H191 . 111.0 no
H192 . C19 . H191 . 110.0 no
C17 . C19 . H193 . 110.9 no
H192 . C19 . H193 . 107.0 no
H191 . C19 . H193 . 109.5 no
C17 . C20 . H202 . 106.7 no
C17 . C20 . H201 . 111.2 no
H202 . C20 . H201 . 110.1 no
C17 . C20 . H203 . 108.7 no
H202 . C20 . H203 . 109.6 no
H201 . C20 . H203 . 110.4 no
C16 . C21 . C22 . 121.4(4) yes
C16 . C21 . H211 . 119.8 no
C22 . C21 . H211 . 118.9 no
C21 . C22 . C13 . 121.5(4) yes
C21 . C22 . H221 . 119.5 no
C13 . C22 . H221 . 119.0 no
C12 . C23 . N2 . 124.7(4) yes
C12 . C23 . C74 . 123.7(4) yes
N2 . C23 . C74 . 111.4(4) yes
C23 . N2 . Zn1 . 128.2(3) yes
C23 . N2 . C25 . 105.4(3) yes
Zn1 . N2 . C25 . 126.4(3) yes
N2 . C25 . C26 . 125.0(4) yes
N2 . C25 . C73 . 109.5(3) yes
C26 . C25 . C73 . 125.3(4) yes
C25 . C26 . C27 . 116.2(4) yes
C25 . C26 . C39 . 125.9(4) yes
C27 . C26 . C39 . 117.9(4) yes
C26 . C27 . C28 . 176.6(4) yes
C27 . C28 . C29 . 177.6(4) yes
C28 . C29 . C30 . 122.1(4) yes
C28 . C29 . C38 . 119.8(4) yes
C30 . C29 . C38 . 118.1(4) yes
C29 . C30 . C31 . 120.6(4) yes
C29 . C30 . H301 . 120.5 no
C31 . C30 . H301 . 118.9 no
C30 . C31 . C32 . 120.3(4) yes
C30 . C31 . H311 . 119.9 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . S1 . 121.1(3) yes
C31 . C32 . C37 . 119.7(4) yes
S1 . C32 . C37 . 119.2(3) yes
C32 . S1 . C34 . 100.18(18) yes
S1 . C34 . O3 . 123.1(3) yes
S1 . C34 . C36 . 111.7(3) yes
O3 . C34 . C36 . 125.2(4) yes
C34 . C36 . H362 . 111.5 no
C34 . C36 . H361 . 110.6 no
H362 . C36 . H361 . 107.6 no
C34 . C36 . H363 . 109.6 no
H362 . C36 . H363 . 109.4 no
H361 . C36 . H363 . 108.1 no
C32 . C37 . C38 . 120.1(4) yes
C32 . C37 . H371 . 118.9 no
C38 . C37 . H371 . 121.0 no
C29 . C38 . C37 . 121.1(4) yes
C29 . C38 . H381 . 118.0 no
C37 . C38 . H381 . 120.8 no
C26 . C39 . N4 . 125.0(4) yes
C26 . C39 . C43 . 124.6(4) yes
N4 . C39 . C43 . 110.4(3) yes
C39 . N4 . Zn1 . 126.4(3) yes
C39 . N4 . C41 . 106.1(3) yes
Zn1 . N4 . C41 . 126.3(3) yes
N4 . C41 . C42 . 109.2(4) yes
N4 . C41 . C44 . 125.3(4) yes
C42 . C41 . C44 . 125.5(4) yes
C41 . C42 . C43 . 107.0(4) yes
C41 . C42 . H421 . 127.4 no
C43 . C42 . H421 . 125.6 no
C39 . C43 . C42 . 107.3(3) yes
C39 . C43 . H431 . 125.9 no
C42 . C43 . H431 . 126.8 no
C41 . C44 . C45 . 119.2(3) yes
C41 . C44 . C55 . 124.8(4) yes
C45 . C44 . C55 . 116.0(3) yes
C44 . C45 . C46 . 121.8(3) yes
C44 . C45 . C50 . 120.6(4) yes
C46 . C45 . C50 . 117.6(4) yes
C45 . C46 . C47 . 121.4(4) yes
C45 . C46 . H461 . 119.1 no
C47 . C46 . H461 . 119.5 no
C46 . C47 . C48 . 120.8(4) yes
C46 . C47 . H471 . 118.4 no
C48 . C47 . H471 . 120.7 no
C47 . C48 . C49 . 117.5(4) yes
C47 . C48 . C51 . 122.3(4) yes
C49 . C48 . C51 . 120.2(4) yes
C48 . C49 . C50 . 121.8(4) yes
C48 . C49 . H491 . 118.5 no
C50 . C49 . H491 . 119.6 no
C45 . C50 . C49 . 120.8(4) yes
C45 . C50 . H501 . 119.5 no
C49 . C50 . H501 . 119.7 no
C48 . C51 . C52 . 107.9(4) yes
C48 . C51 . C53 . 109.8(4) yes
C52 . C51 . C53 . 109.0(4) yes
C48 . C51 . C54 . 112.6(4) yes
C52 . C51 . C54 . 109.6(4) yes
C53 . C51 . C54 . 107.9(4) yes
C51 . C52 . H522 . 108.5 no
C51 . C52 . H521 . 108.2 no
H522 . C52 . H521 . 110.0 no
C51 . C52 . H523 . 108.8 no
H522 . C52 . H523 . 110.7 no
H521 . C52 . H523 . 110.6 no
C51 . C53 . H532 . 108.5 no
C51 . C53 . H531 . 110.5 no
H532 . C53 . H531 . 109.2 no
C51 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.1 no
H531 . C53 . H533 . 110.1 no
C51 . C54 . H541 . 108.5 no
C51 . C54 . H543 . 111.1 no
H541 . C54 . H543 . 110.7 no
C51 . C54 . H542 . 108.0 no
H541 . C54 . H542 . 108.7 no
H543 . C54 . H542 . 109.7 no
C44 . C55 . N1 . 124.1(4) yes
C44 . C55 . C72 . 124.2(4) yes
N1 . C55 . C72 . 111.6(3) yes
C55 . N1 . Zn1 . 128.5(3) yes
C55 . N1 . C57 . 105.6(3) yes
Zn1 . N1 . C57 . 125.9(3) yes
N1 . C57 . C58 . 126.2(4) yes
N1 . C57 . C71 . 109.9(3) yes
C58 . C57 . C71 . 123.9(4) yes
C57 . C58 . C8 . 124.8(4) yes
C57 . C58 . C59 . 117.1(4) yes
C8 . C58 . C59 . 118.1(4) yes
C58 . C59 . C60 . 175.9(4) yes
C59 . C60 . C61 . 177.8(4) yes
C60 . C61 . C62 . 119.0(4) yes
C60 . C61 . C70 . 121.9(4) yes
C62 . C61 . C70 . 119.1(4) yes
C61 . C62 . C63 . 120.0(4) yes
C61 . C62 . H621 . 119.1 no
C63 . C62 . H621 . 120.9 no
C62 . C63 . C64 . 120.3(4) yes
C62 . C63 . H631 . 121.4 no
C64 . C63 . H631 . 118.3 no
C63 . C64 . S2 . 118.8(3) yes
C63 . C64 . C69 . 120.2(4) yes
S2 . C64 . C69 . 121.0(4) yes
C64 . S2 . C66 . 101.2(2) yes
S2 . C66 . O2 . 123.0(4) yes
S2 . C66 . C68 . 111.8(3) yes
O2 . C66 . C68 . 125.2(4) yes
C66 . C68 . H681 . 108.8 no
C66 . C68 . H682 . 109.9 no
H681 . C68 . H682 . 112.1 no
C66 . C68 . H683 . 104.7 no
H681 . C68 . H683 . 110.6 no
H682 . C68 . H683 . 110.5 no
C64 . C69 . C70 . 119.9(4) yes
C64 . C69 . H691 . 120.4 no
C70 . C69 . H691 . 119.7 no
C69 . C70 . C61 . 120.5(4) yes
C69 . C70 . H701 . 119.3 no
C61 . C70 . H701 . 120.2 no
C57 . C71 . C72 . 106.7(3) yes
C57 . C71 . H711 . 126.1 no
C72 . C71 . H711 . 127.2 no
C55 . C72 . C71 . 106.1(4) yes
C55 . C72 . H721 . 126.6 no
C71 . C72 . H721 . 127.2 no
C25 . C73 . C74 . 107.5(3) yes
C25 . C73 . H731 . 125.8 no
C74 . C73 . H731 . 126.7 no
C23 . C74 . C73 . 106.2(4) yes
C23 . C74 . H741 . 126.3 no
C73 . C74 . H741 . 127.4 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C19 . H192 . O2 2_647 156 0.96 2.42 3.324(6) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_ZWP472_130K
_database_code_depnum_ccdc_archive 'CCDC 1910501'
loop_
_audit_author_name
_audit_author_address
'Prescimone A.'
;Universitaet Basel
Switzerland
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-10-26
_audit_creation_method           CRYSTALS_ver_14.61_build_6949

_oxford_structure_analysis_title 'ZWP472_130K in P 21/n'
_chemical_name_systematic        
'5,10,15,20-tetrakis-(4-(tert-butyl)phenyl) porphyrin'
_chemical_melting_point          'not measured'
_chemical_compound_source        'Patrick Zwick'

_exptl_crystal_recrystallization_method 
; 
THF / MeOH
;

_refine_special_details          
; 
? 
;
#end of refcif 
_cell_length_a                   13.6207(3)
_cell_length_b                   16.2758(3)
_cell_length_c                   15.1875(3)
_cell_angle_alpha                90
_cell_angle_beta                 133.4200(10)
_cell_angle_gamma                90
_cell_volume                     2445.48(9)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0137 0.0067 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0241 0.0134 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C30 H31 N2 
# Dc =      0.57 Fooo =    450.00 Mu =      1.60 M =    419.59
# Found Formula = C60 H62 N4 
# Dc =      1.14 FOOO =    900.00 Mu =      3.19 M =    839.18

_chemical_formula_sum            'C60 H62 N4'
_chemical_formula_moiety         'C60 H62 N4'
_chemical_formula_weight         839.18


_cell_measurement_reflns_used    4595
_cell_measurement_theta_min      3
_cell_measurement_theta_max      56
_cell_measurement_temperature    130

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.250

_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             900
_exptl_absorpt_coefficient_mu    0.319

# Sheldrick geometric approximatio 0.94 0.98 
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.9808
_exptl_absorpt_correction_T_max  0.9934

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 3 -2 0.0370
-7 -3 2 0.0460
0 4 1 0.0590
1 -11 -3 0.0540
-5 3 2 0.0350
-7 -3 5 0.0470
5 -2 -2 0.0460
7 3 -5 0.0670
-1 1 3 0.0460
1 -1 -3 0.0470

_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_device       Area
_diffrn_detector                 Pilatus300K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Metaljet D2'
_diffrn_source_voltage           70
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area X-Red32 1.65.0.0 (STOE, 2018) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      130
_diffrn_reflns_number            38050
_diffrn_reflns_av_unetI/netI     0.007
_reflns_number_total             4955
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4955 
# Theoretical number of reflections is about 10077 


_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_max         57.187
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        54.000
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -17
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.22
_refine_diff_density_max         0.23


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     4
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4935
_oxford_refine_ls_R_factor_ref   0.0448
_refine_ls_wR_factor_ref         0.1115
_refine_ls_goodness_of_fit_ref   0.9103
_refine_ls_shift/su_max          0.0002325
_refine_ls_shift/su_mean         0.0000241


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4935
_refine_ls_R_factor_all          0.0448
_refine_ls_wR_factor_all         0.1115

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4674
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_gt          0.1101


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 1.26P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N -0.67654(9) 0.45293(6) -0.06032(8) 0.0263 1.0000 Uani . . . . . .
C2 C -0.78421(11) 0.49663(7) -0.09448(10) 0.0268 1.0000 Uani . . . . . .
C3 C -0.21189(11) 0.41789(7) 0.08419(10) 0.0271 1.0000 Uani . . . . . .
C4 C -0.31518(11) 0.36293(7) 0.04299(10) 0.0268 1.0000 Uani D . . . . .
N5 N -0.43477(9) 0.38188(6) 0.01026(9) 0.0261 1.0000 Uani D . . . . .
C6 C -0.50872(11) 0.31164(7) -0.02310(10) 0.0264 1.0000 Uani D . . . . .
C7 C -0.63726(11) 0.30540(7) -0.06427(10) 0.0261 1.0000 Uani . . . . . .
C8 C -0.71587(11) 0.37219(7) -0.08457(10) 0.0262 1.0000 Uani . . . . . .
C9 C -0.85282(11) 0.36508(7) -0.13600(11) 0.0297 1.0000 Uani . . . . . .
C10 C -0.89538(11) 0.44168(7) -0.14340(11) 0.0305 1.0000 Uani . . . . . .
C11 C -0.69238(11) 0.22060(7) -0.08585(10) 0.0275 1.0000 Uani . . . . . .
C12 C -0.63626(14) 0.16872(8) 0.01170(11) 0.0384 1.0000 Uani . . . . . .
C13 C -0.68870(15) 0.09088(8) -0.00567(12) 0.0423 1.0000 Uani . . . . . .
C14 C -0.79902(14) 0.06123(8) -0.12116(12) 0.0355 1.0000 Uani . . . . . .
C15 C -0.85214(13) 0.11277(8) -0.21859(11) 0.0351 1.0000 Uani . . . . . .
C16 C -0.80028(12) 0.19067(7) -0.20156(10) 0.0313 1.0000 Uani . . . . . .
C17 C -0.85567(16) -0.02573(8) -0.14341(13) 0.0445 1.0000 Uani . . . . . .
C18 C -0.8076(2) -0.07800(9) -0.19085(15) 0.0552 1.0000 Uani . . . . . .
C19 C -0.8077(2) -0.06442(9) -0.02749(16) 0.0599 1.0000 Uani . . . . . .
C20 C -1.01179(18) -0.02501(10) -0.23835(17) 0.0619 1.0000 Uani . . . . . .
C21 C -0.43216(12) 0.24493(7) -0.01195(11) 0.0299 1.0000 Uani . . . . . .
C22 C -0.31547(12) 0.27620(7) 0.02727(11) 0.0303 1.0000 Uani . . . . . .
C23 C -0.08693(11) 0.38173(7) 0.12155(10) 0.0281 1.0000 Uani . . . . . .
C24 C -0.04485(12) 0.40238(8) 0.06284(11) 0.0319 1.0000 Uani . . . . . .
C25 C 0.07277(12) 0.36902(8) 0.09947(11) 0.0332 1.0000 Uani . . . . . .
C26 C 0.15183(12) 0.31385(8) 0.19548(11) 0.0319 1.0000 Uani . . . . . .
C27 C 0.10779(12) 0.29256(8) 0.25303(11) 0.0352 1.0000 Uani . . . . . .
C28 C -0.00892(12) 0.32571(8) 0.21702(11) 0.0328 1.0000 Uani . . . . . .
C30 C 0.28325(12) 0.27663(8) 0.24029(12) 0.0374 1.0000 Uani . . . . . .
C31 C 0.27149(16) 0.18262(9) 0.23274(16) 0.0502 1.0000 Uani . . . . . .
C32 C 0.31195(15) 0.30539(10) 0.16404(15) 0.0483 1.0000 Uani . . . . . .
C33 C 0.40124(14) 0.30287(11) 0.37223(13) 0.0522 1.0000 Uani . . . . . .
H91 H -0.9028 0.3152 -0.1619 0.0347 1.0000 Uiso R . . . . .
H101 H -0.9828 0.4575 -0.1772 0.0354 1.0000 Uiso R . . . . .
H121 H -0.5586 0.1874 0.0954 0.0433 1.0000 Uiso R . . . . .
H131 H -0.6456 0.0560 0.0674 0.0492 1.0000 Uiso R . . . . .
H151 H -0.9280 0.0945 -0.3015 0.0404 1.0000 Uiso R . . . . .
H161 H -0.8394 0.2248 -0.2718 0.0349 1.0000 Uiso R . . . . .
H181 H -0.8473 -0.1338 -0.2115 0.0826 1.0000 Uiso R . . . . .
H182 H -0.8439 -0.0525 -0.2699 0.0825 1.0000 Uiso R . . . . .
H183 H -0.7076 -0.0800 -0.1307 0.0835 1.0000 Uiso R . . . . .
H192 H -0.8493 -0.1182 -0.0432 0.0890 1.0000 Uiso R . . . . .
H191 H -0.8355 -0.0278 0.0085 0.0876 1.0000 Uiso R . . . . .
H193 H -0.7065 -0.0718 0.0386 0.0888 1.0000 Uiso R . . . . .
H202 H -1.0423 -0.0834 -0.2546 0.0918 1.0000 Uiso R . . . . .
H201 H -1.0429 0.0062 -0.2081 0.0924 1.0000 Uiso R . . . . .
H203 H -1.0466 0.0003 -0.3178 0.0916 1.0000 Uiso R . . . . .
H211 H -0.4607 0.1893 -0.0327 0.0348 1.0000 Uiso R . . . . .
H221 H -0.2472 0.2468 0.0397 0.0353 1.0000 Uiso R . . . . .
H241 H -0.0994 0.4396 -0.0060 0.0360 1.0000 Uiso R . . . . .
H251 H 0.0975 0.3841 0.0545 0.0378 1.0000 Uiso R . . . . .
H271 H 0.1630 0.2554 0.3243 0.0402 1.0000 Uiso R . . . . .
H281 H -0.0345 0.3108 0.2621 0.0371 1.0000 Uiso R . . . . .
H311 H 0.3535 0.1602 0.2562 0.0741 1.0000 Uiso R . . . . .
H312 H 0.2633 0.1611 0.2883 0.0741 1.0000 Uiso R . . . . .
H313 H 0.1901 0.1662 0.1443 0.0741 1.0000 Uiso R . . . . .
H322 H 0.3956 0.2821 0.1943 0.0693 1.0000 Uiso R . . . . .
H321 H 0.3145 0.3663 0.1598 0.0700 1.0000 Uiso R . . . . .
H323 H 0.2393 0.2849 0.0806 0.0688 1.0000 Uiso R . . . . .
H332 H 0.4857 0.2790 0.4044 0.0759 1.0000 Uiso R . . . . .
H331 H 0.4095 0.3627 0.3785 0.0757 1.0000 Uiso R . . . . .
H333 H 0.3878 0.2828 0.4262 0.0757 1.0000 Uiso R . . . . .
H51 H -0.4589(12) 0.4306(8) 0.0091(13) 0.0342(18) 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3078(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C2 . 1.3711(14) yes
N1 . C8 . 1.3705(14) yes
C2 . C3 2_465 1.4051(16) yes
C2 . C10 . 1.4485(16) yes
C3 . C4 . 1.4003(16) yes
C3 . C23 . 1.4959(15) yes
C4 . N5 . 1.3719(14) yes
C4 . C22 . 1.4313(16) yes
N5 . C6 . 1.3700(15) yes
N5 . H51 . 0.854(12) no
C6 . C7 . 1.4005(16) yes
C6 . C21 . 1.4327(15) yes
C7 . C8 . 1.4033(15) yes
C7 . C11 . 1.4960(15) yes
C8 . C9 . 1.4491(15) yes
C9 . C10 . 1.3466(17) yes
C9 . H91 . 0.954 no
C10 . H101 . 0.952 no
C11 . C12 . 1.3912(17) yes
C11 . C16 . 1.3911(16) yes
C12 . C13 . 1.3876(18) yes
C12 . H121 . 0.989 no
C13 . C14 . 1.3943(18) yes
C13 . H131 . 1.001 no
C14 . C15 . 1.3948(17) yes
C14 . C17 . 1.5343(17) yes
C15 . C16 . 1.3864(17) yes
C15 . H151 . 0.976 no
C16 . H161 . 0.974 no
C17 . C18 . 1.524(2) yes
C17 . C19 . 1.531(2) yes
C17 . C20 . 1.545(2) yes
C18 . H181 . 0.990 no
C18 . H182 . 1.020 no
C18 . H183 . 0.990 no
C19 . H192 . 0.979 no
C19 . H191 . 1.040 no
C19 . H193 . 1.010 no
C20 . H202 . 0.998 no
C20 . H201 . 0.957 no
C20 . H203 . 1.031 no
C21 . C22 . 1.3559(17) yes
C21 . H211 . 0.949 no
C22 . H221 . 0.942 no
C23 . C24 . 1.3926(17) yes
C23 . C28 . 1.3944(16) yes
C24 . C25 . 1.3948(16) yes
C24 . H241 . 0.972 no
C25 . C26 . 1.3905(17) yes
C25 . H251 . 0.979 no
C26 . C27 . 1.4016(18) yes
C26 . C30 . 1.5361(16) yes
C27 . C28 . 1.3864(16) yes
C27 . H271 . 0.993 no
C28 . H281 . 0.988 no
C30 . C31 . 1.535(2) yes
C30 . C32 . 1.528(2) yes
C30 . C33 . 1.5341(19) yes
C31 . H311 . 0.980 no
C31 . H312 . 0.989 no
C31 . H313 . 1.028 no
C32 . H322 . 0.967 no
C32 . H321 . 0.996 no
C32 . H323 . 0.986 no
C33 . H332 . 0.970 no
C33 . H331 . 0.977 no
C33 . H333 . 1.008 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . N1 . C8 . 106.07(9) yes
C3 2_465 C2 . N1 . 125.73(10) yes
C3 2_465 C2 . C10 . 124.21(10) yes
N1 . C2 . C10 . 110.06(10) yes
C2 2_465 C3 . C4 . 125.38(10) yes
C2 2_465 C3 . C23 . 117.88(10) yes
C4 . C3 . C23 . 116.74(10) yes
C3 . C4 . N5 . 126.61(10) yes
C3 . C4 . C22 . 126.25(10) yes
N5 . C4 . C22 . 107.15(10) yes
C4 . N5 . C6 . 109.54(9) yes
C4 . N5 . H51 . 124.1(8) no
C6 . N5 . H51 . 126.3(8) no
N5 . C6 . C7 . 126.97(10) yes
N5 . C6 . C21 . 107.35(10) yes
C7 . C6 . C21 . 125.66(11) yes
C6 . C7 . C8 . 124.95(10) yes
C6 . C7 . C11 . 116.73(10) yes
C8 . C7 . C11 . 118.31(10) yes
C7 . C8 . N1 . 125.83(10) yes
C7 . C8 . C9 . 124.18(10) yes
N1 . C8 . C9 . 110.00(10) yes
C8 . C9 . C10 . 106.97(10) yes
C8 . C9 . H91 . 125.5 no
C10 . C9 . H91 . 127.5 no
C2 . C10 . C9 . 106.89(10) yes
C2 . C10 . H101 . 126.1 no
C9 . C10 . H101 . 127.0 no
C7 . C11 . C12 . 120.07(10) yes
C7 . C11 . C16 . 122.36(10) yes
C12 . C11 . C16 . 117.57(11) yes
C11 . C12 . C13 . 121.16(11) yes
C11 . C12 . H121 . 120.1 no
C13 . C12 . H121 . 118.7 no
C12 . C13 . C14 . 121.60(12) yes
C12 . C13 . H131 . 118.3 no
C14 . C13 . H131 . 120.1 no
C13 . C14 . C15 . 116.81(11) yes
C13 . C14 . C17 . 122.71(12) yes
C15 . C14 . C17 . 120.36(11) yes
C14 . C15 . C16 . 121.73(11) yes
C14 . C15 . H151 . 120.2 no
C16 . C15 . H151 . 118.1 no
C11 . C16 . C15 . 121.09(11) yes
C11 . C16 . H161 . 119.4 no
C15 . C16 . H161 . 119.5 no
C14 . C17 . C18 . 107.74(12) yes
C14 . C17 . C19 . 111.95(12) yes
C18 . C17 . C19 . 109.40(13) yes
C14 . C17 . C20 . 111.10(12) yes
C18 . C17 . C20 . 109.05(14) yes
C19 . C17 . C20 . 107.57(14) yes
C17 . C18 . H181 . 110.0 no
C17 . C18 . H182 . 108.1 no
H181 . C18 . H182 . 106.4 no
C17 . C18 . H183 . 110.3 no
H181 . C18 . H183 . 111.6 no
H182 . C18 . H183 . 110.3 no
C17 . C19 . H192 . 111.7 no
C17 . C19 . H191 . 110.3 no
H192 . C19 . H191 . 106.4 no
C17 . C19 . H193 . 113.8 no
H192 . C19 . H193 . 107.6 no
H191 . C19 . H193 . 106.7 no
C17 . C20 . H202 . 107.2 no
C17 . C20 . H201 . 109.6 no
H202 . C20 . H201 . 112.2 no
C17 . C20 . H203 . 109.0 no
H202 . C20 . H203 . 108.2 no
H201 . C20 . H203 . 110.5 no
C6 . C21 . C22 . 107.80(10) yes
C6 . C21 . H211 . 125.8 no
C22 . C21 . H211 . 126.4 no
C4 . C22 . C21 . 108.15(10) yes
C4 . C22 . H221 . 125.3 no
C21 . C22 . H221 . 126.5 no
C3 . C23 . C24 . 121.59(10) yes
C3 . C23 . C28 . 120.46(10) yes
C24 . C23 . C28 . 117.95(10) yes
C23 . C24 . C25 . 121.07(11) yes
C23 . C24 . H241 . 119.5 no
C25 . C24 . H241 . 119.4 no
C24 . C25 . C26 . 121.27(11) yes
C24 . C25 . H251 . 118.4 no
C26 . C25 . H251 . 120.3 no
C25 . C26 . C27 . 117.29(11) yes
C25 . C26 . C30 . 123.09(11) yes
C27 . C26 . C30 . 119.61(11) yes
C26 . C27 . C28 . 121.59(11) yes
C26 . C27 . H271 . 120.2 no
C28 . C27 . H271 . 118.1 no
C23 . C28 . C27 . 120.82(11) yes
C23 . C28 . H281 . 120.1 no
C27 . C28 . H281 . 119.1 no
C26 . C30 . C31 . 109.28(11) yes
C26 . C30 . C32 . 111.76(11) yes
C31 . C30 . C32 . 108.46(12) yes
C26 . C30 . C33 . 108.93(11) yes
C31 . C30 . C33 . 109.70(12) yes
C32 . C30 . C33 . 108.70(12) yes
C30 . C31 . H311 . 108.1 no
C30 . C31 . H312 . 110.9 no
H311 . C31 . H312 . 109.1 no
C30 . C31 . H313 . 108.7 no
H311 . C31 . H313 . 108.3 no
H312 . C31 . H313 . 111.7 no
C30 . C32 . H322 . 110.6 no
C30 . C32 . H321 . 113.1 no
H322 . C32 . H321 . 109.8 no
C30 . C32 . H323 . 108.5 no
H322 . C32 . H323 . 107.0 no
H321 . C32 . H323 . 107.6 no
C30 . C33 . H332 . 111.2 no
C30 . C33 . H331 . 110.6 no
H332 . C33 . H331 . 109.4 no
C30 . C33 . H333 . 111.0 no
H332 . C33 . H333 . 105.9 no
H331 . C33 . H333 . 108.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N5 . H51 . N1 2_465 122.2(10) 0.854 2.373 2.919(2) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_ZWP368_123K
_database_code_depnum_ccdc_archive 'CCDC 1910502'
loop_
_audit_author_name
_audit_author_address
'Prescimone A.'
;Universitaet Basel
Switzerland
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;
_audit_creation_date             2018-06-11
_audit_creation_method           CRYSTALS_ver_14.61_build_6949

_oxford_structure_analysis_title 'ortho in Pna2(1)'
_chemical_name_systematic        
5,15-bis(3,5-di-tert-butylphenyl)-10,20-bis((trimethylsilyl)ethynyl)-porphyrin
_chemical_melting_point          'not measured'
_chemical_compound_source        'Patrick Zwick'

_exptl_crystal_recrystallization_method 
; 
THF / MeOH
;

_refine_special_details          
; 
? 
;
#end of refcif 
_cell_length_a                   31.3225(13)
_cell_length_b                   12.3379(5)
_cell_length_c                   14.6291(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5653.5(4)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '
_symmetry_space_group_name_Hall  'P 2c -2n'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.2541 0.3302 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C58 H70 N4 O4 Si2 
# Dc =      1.11 Fooo =   2024.00 Mu =      9.27 M =    943.39
# Found Formula = C62 H78 N4 O1 Si2 
# Dc =      1.12 FOOO =   2056.00 Mu =      8.89 M =    951.50

_chemical_formula_sum            'C62 H78 N4 O1 Si2'
_chemical_formula_moiety         'C62 H78 N4 O1 Si2'
_chemical_formula_weight         951.50


_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      3.85
_cell_measurement_theta_max      69.52
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_max          0.140

_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    0.889

# Sheldrick geometric approximatio 0.89 0.97 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  70
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      123
_diffrn_reflns_number            60949
_diffrn_reflns_av_unetI/netI     0.084
_reflns_number_total             9480
_diffrn_reflns_av_R_equivalents  0.060
# Number of reflections without Friedels Law is 9480 
# Number of reflections with Friedels Law is 5528 
# Theoretical number of reflections is about 5396 


_diffrn_reflns_theta_min         2.821
_diffrn_reflns_theta_max         70.339
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        68.000
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              0
_reflns_limit_h_max              38
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              -12
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.33
_refine_diff_density_max         0.39


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     9
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9436
_oxford_refine_ls_R_factor_ref   0.0730
_refine_ls_wR_factor_ref         0.1460
_refine_ls_goodness_of_fit_ref   0.9893
_refine_ls_shift/su_max          0.0006830
_refine_ls_shift/su_mean         0.0000394


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9436
_refine_ls_R_factor_all          0.0730
_refine_ls_wR_factor_all         0.1460

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7659
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_gt          0.1336

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661-683 
_oxford_Hooft_y                  0.034(16) # for 3507 Friedel pairs 
_oxford_Bijvoet_difference       0.050(16) # for 3507 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x          0.01(3) # for 3952 Friedel pairs 
_refine_ls_abs_structure_Flack   0.050(16)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 3507 Friedel Pairs 
;

# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 1.87P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Si1 Si 0.62377(3) 1.06034(7) 0.86183(9) 0.0380 1.0000 Uani . . . . . .
C2 C 0.64216(12) 0.9262(3) 0.8217(3) 0.0380 1.0000 Uani . . . . . .
C3 C 0.65257(10) 0.8406(3) 0.7920(3) 0.0316 1.0000 Uani . . . . . .
C4 C 0.66601(10) 0.7381(2) 0.7545(2) 0.0280 1.0000 Uani . . . . . .
C5 C 0.63461(10) 0.6729(2) 0.7116(2) 0.0264 1.0000 Uani . . . . . .
N6 N 0.64153(8) 0.5761(2) 0.66945(19) 0.0254 1.0000 Uani . . . . . .
C7 C 0.60223(10) 0.5427(2) 0.6396(2) 0.0244 1.0000 Uani . . . . . .
C8 C 0.59353(10) 0.4451(2) 0.5937(2) 0.0254 1.0000 Uani . . . . . .
C9 C 0.62390(10) 0.3658(2) 0.5725(2) 0.0248 1.0000 Uani D . . . . .
N10 N 0.66624(8) 0.3666(2) 0.59671(19) 0.0246 1.0000 Uani D . . . . .
C11 C 0.68598(10) 0.2760(2) 0.5643(2) 0.0253 1.0000 Uani D . . . . .
C12 C 0.72965(10) 0.2486(2) 0.5757(2) 0.0274 1.0000 Uani . . . . . .
C13 C 0.76042(10) 0.3152(2) 0.6171(2) 0.0267 1.0000 Uani . . . . . .
N14 N 0.75295(8) 0.4123(2) 0.6592(2) 0.0257 1.0000 Uani . . . . . .
C15 C 0.79166(10) 0.4432(3) 0.6928(2) 0.0274 1.0000 Uani . . . . . .
C16 C 0.80044(10) 0.5375(2) 0.7438(2) 0.0261 1.0000 Uani . . . . . .
C17 C 0.77091(10) 0.6203(2) 0.7615(2) 0.0276 1.0000 Uani D . . . . .
N18 N 0.72890(8) 0.6202(2) 0.7334(2) 0.0268 1.0000 Uani D . . . . .
C19 C 0.70915(11) 0.7123(2) 0.7649(3) 0.0303 1.0000 Uani D . . . . .
C20 C 0.74054(11) 0.7746(3) 0.8123(3) 0.0344 1.0000 Uani . . . . . .
C21 C 0.77768(11) 0.7189(3) 0.8109(3) 0.0334 1.0000 Uani . . . . . .
C22 C 0.84384(10) 0.5474(2) 0.7867(2) 0.0265 1.0000 Uani . . . . . .
C23 C 0.85477(10) 0.4749(2) 0.8558(2) 0.0290 1.0000 Uani . . . . . .
C24 C 0.89439(10) 0.4789(3) 0.8992(2) 0.0285 1.0000 Uani . . . . . .
C25 C 0.90549(12) 0.4016(3) 0.9778(3) 0.0352 1.0000 Uani . . . . . .
C26 C 0.8872(3) 0.4457(4) 1.0631(4) 0.0931 1.0000 Uani . . . . . .
C27 C 0.95304(17) 0.3877(6) 0.9889(5) 0.1071 1.0000 Uani . . . . . .
C28 C 0.8883(2) 0.2880(4) 0.9606(4) 0.0774 1.0000 Uani . . . . . .
C29 C 0.92306(9) 0.5591(2) 0.8694(2) 0.0289 1.0000 Uani . . . . . .
C30 C 0.91302(10) 0.6328(2) 0.8009(2) 0.0281 1.0000 Uani . . . . . .
C31 C 0.87303(10) 0.6253(2) 0.7597(2) 0.0293 1.0000 Uani . . . . . .
C32 C 0.94516(11) 0.7182(3) 0.7676(3) 0.0333 1.0000 Uani . . . . . .
C33 C 0.92388(12) 0.8300(3) 0.7632(3) 0.0486 1.0000 Uani . . . . . .
C34 C 0.98385(11) 0.7277(3) 0.8320(3) 0.0398 1.0000 Uani . . . . . .
C35 C 0.96134(14) 0.6831(3) 0.6734(3) 0.0504 1.0000 Uani . . . . . .
C36 C 0.82466(10) 0.3649(3) 0.6688(3) 0.0339 1.0000 Uani . . . . . .
C37 C 0.80513(11) 0.2858(3) 0.6218(3) 0.0350 1.0000 Uani . . . . . .
C38 C 0.74285(11) 0.1436(3) 0.5446(3) 0.0335 1.0000 Uani . . . . . .
C39 C 0.75538(11) 0.0551(3) 0.5258(3) 0.0383 1.0000 Uani . . . . . .
Si40 Si 0.77970(3) -0.08069(8) 0.50785(10) 0.0413 1.0000 Uani . . . . . .
C41 C 0.74049(18) -0.1864(4) 0.5376(5) 0.0867 1.0000 Uani . . . . . .
C42 C 0.79695(17) -0.0929(4) 0.3888(3) 0.0642 1.0000 Uani . . . . . .
C43 C 0.82604(17) -0.0922(4) 0.5876(4) 0.0653 1.0000 Uani . . . . . .
C44 C 0.65466(10) 0.2139(2) 0.5167(2) 0.0299 1.0000 Uani . . . . . .
C45 C 0.61726(10) 0.2682(2) 0.5215(2) 0.0293 1.0000 Uani . . . . . .
C46 C 0.54830(10) 0.4207(2) 0.5686(2) 0.0271 1.0000 Uani . . . . . .
C47 C 0.52779(10) 0.3323(3) 0.6090(2) 0.0301 1.0000 Uani . . . . . .
C48 C 0.48532(11) 0.3098(3) 0.5928(3) 0.0355 1.0000 Uani . . . . . .
C49 C 0.46354(10) 0.3761(3) 0.5322(3) 0.0362 1.0000 Uani . . . . . .
C50 C 0.48259(11) 0.4645(3) 0.4885(2) 0.0333 1.0000 Uani . . . . . .
C51 C 0.52537(10) 0.4856(2) 0.5081(2) 0.0318 1.0000 Uani . . . . . .
C52 C 0.45720(13) 0.5386(3) 0.4246(3) 0.0420 1.0000 Uani . . . . . .
C53 C 0.48224(15) 0.5580(4) 0.3378(3) 0.0571 1.0000 Uani . . . . . .
C54 C 0.44893(18) 0.6460(4) 0.4753(4) 0.0681 1.0000 Uani . . . . . .
C55 C 0.41388(13) 0.4901(4) 0.3983(3) 0.0539 1.0000 Uani . . . . . .
C56 C 0.46163(13) 0.2174(4) 0.6432(3) 0.0509 1.0000 Uani . . . . . .
C57 C 0.44193(17) 0.1402(4) 0.5736(4) 0.0660 1.0000 Uani . . . . . .
C58 C 0.42658(14) 0.2700(4) 0.7027(3) 0.0610 1.0000 Uani . . . . . .
C59 C 0.49042(16) 0.1537(4) 0.7066(4) 0.0620 1.0000 Uani . . . . . .
C60 C 0.56979(10) 0.6216(2) 0.6651(2) 0.0279 1.0000 Uani . . . . . .
C61 C 0.58980(10) 0.7024(3) 0.7084(2) 0.0295 1.0000 Uani . . . . . .
C62 C 0.56476(14) 1.0502(4) 0.8706(4) 0.0637 1.0000 Uani . . . . . .
C63 C 0.63773(17) 1.1634(3) 0.7759(3) 0.0567 1.0000 Uani . . . . . .
C64 C 0.64842(17) 1.0903(4) 0.9744(3) 0.0573 1.0000 Uani . . . . . .
O65 O 0.74891(12) 0.5597(4) 0.3777(3) 0.0819 1.0000 Uani . . . . . .
C66 C 0.7295(2) 0.6012(6) 0.2983(4) 0.0885 1.0000 Uani . . . . . .
C67 C 0.6825(2) 0.5937(5) 0.3092(4) 0.0810 1.0000 Uani . . . . . .
C68 C 0.67698(18) 0.5164(5) 0.3882(5) 0.0777 1.0000 Uani . . . . . .
C69 C 0.7166(2) 0.5269(5) 0.4390(4) 0.0695 1.0000 Uani . . . . . .
H201 H 0.7365 0.8416 0.8399 0.0435 1.0000 Uiso R . . . . .
H211 H 0.8036 0.7399 0.8379 0.0423 1.0000 Uiso R . . . . .
H231 H 0.8352 0.4208 0.8747 0.0377 1.0000 Uiso R . . . . .
H261 H 0.8915 0.3947 1.1115 0.1511 1.0000 Uiso R . . . . .
H262 H 0.9025 0.5116 1.0770 0.1508 1.0000 Uiso R . . . . .
H263 H 0.8573 0.4590 1.0549 0.1515 1.0000 Uiso R . . . . .
H271 H 0.9575 0.3409 1.0415 0.1550 1.0000 Uiso R . . . . .
H272 H 0.9656 0.4579 0.9992 0.1554 1.0000 Uiso R . . . . .
H273 H 0.9643 0.3549 0.9336 0.1552 1.0000 Uiso R . . . . .
H281 H 0.8948 0.2432 1.0138 0.1190 1.0000 Uiso R . . . . .
H282 H 0.9027 0.2579 0.9065 0.1197 1.0000 Uiso R . . . . .
H283 H 0.8575 0.2946 0.9521 0.1191 1.0000 Uiso R . . . . .
H291 H 0.9496 0.5637 0.8974 0.0368 1.0000 Uiso R . . . . .
H311 H 0.8646 0.6734 0.7133 0.0383 1.0000 Uiso R . . . . .
H333 H 0.9452 0.8838 0.7515 0.0815 1.0000 Uiso R . . . . .
H332 H 0.9085 0.8493 0.8188 0.0821 1.0000 Uiso R . . . . .
H331 H 0.9044 0.8308 0.7126 0.0819 1.0000 Uiso R . . . . .
H341 H 1.0019 0.7845 0.8100 0.0640 1.0000 Uiso R . . . . .
H342 H 0.9998 0.6621 0.8300 0.0643 1.0000 Uiso R . . . . .
H343 H 0.9746 0.7420 0.8942 0.0644 1.0000 Uiso R . . . . .
H353 H 0.9797 0.7373 0.6462 0.0820 1.0000 Uiso R . . . . .
H352 H 0.9767 0.6155 0.6774 0.0823 1.0000 Uiso R . . . . .
H351 H 0.9378 0.6742 0.6310 0.0816 1.0000 Uiso R . . . . .
H361 H 0.8536 0.3693 0.6837 0.0451 1.0000 Uiso R . . . . .
H371 H 0.8173 0.2240 0.5962 0.0440 1.0000 Uiso R . . . . .
H411 H 0.7566 -0.2507 0.5510 0.1300 1.0000 Uiso R . . . . .
H412 H 0.7248 -0.1609 0.5900 0.1305 1.0000 Uiso R . . . . .
H413 H 0.7236 -0.1933 0.4828 0.1303 1.0000 Uiso R . . . . .
H421 H 0.8117 -0.1611 0.3856 0.1025 1.0000 Uiso R . . . . .
H422 H 0.8172 -0.0328 0.3749 0.1024 1.0000 Uiso R . . . . .
H423 H 0.7710 -0.0946 0.3513 0.1021 1.0000 Uiso R . . . . .
H431 H 0.8422 -0.1564 0.5725 0.1020 1.0000 Uiso R . . . . .
H432 H 0.8437 -0.0260 0.5805 0.1020 1.0000 Uiso R . . . . .
H433 H 0.8152 -0.0987 0.6499 0.1022 1.0000 Uiso R . . . . .
H441 H 0.6594 0.1465 0.4862 0.0378 1.0000 Uiso R . . . . .
H451 H 0.5915 0.2472 0.4952 0.0379 1.0000 Uiso R . . . . .
H471 H 0.5440 0.2883 0.6483 0.0386 1.0000 Uiso R . . . . .
H491 H 0.4340 0.3607 0.5200 0.0436 1.0000 Uiso R . . . . .
H511 H 0.5393 0.5446 0.4789 0.0400 1.0000 Uiso R . . . . .
H531 H 0.4672 0.6066 0.2966 0.0890 1.0000 Uiso R . . . . .
H532 H 0.5097 0.5891 0.3511 0.0893 1.0000 Uiso R . . . . .
H533 H 0.4874 0.4912 0.3042 0.0890 1.0000 Uiso R . . . . .
H541 H 0.4297 0.6895 0.4391 0.1129 1.0000 Uiso R . . . . .
H542 H 0.4765 0.6836 0.4827 0.1132 1.0000 Uiso R . . . . .
H543 H 0.4354 0.6308 0.5352 0.1133 1.0000 Uiso R . . . . .
H551 H 0.4029 0.5370 0.3511 0.0901 1.0000 Uiso R . . . . .
H552 H 0.3956 0.4913 0.4517 0.0901 1.0000 Uiso R . . . . .
H553 H 0.4182 0.4164 0.3753 0.0899 1.0000 Uiso R . . . . .
H571 H 0.4246 0.0840 0.6020 0.1069 1.0000 Uiso R . . . . .
H572 H 0.4656 0.1077 0.5402 0.1076 1.0000 Uiso R . . . . .
H573 H 0.4240 0.1817 0.5310 0.1059 1.0000 Uiso R . . . . .
H581 H 0.4111 0.2147 0.7355 0.1002 1.0000 Uiso R . . . . .
H582 H 0.4397 0.3198 0.7449 0.0999 1.0000 Uiso R . . . . .
H583 H 0.4081 0.3115 0.6621 0.0998 1.0000 Uiso R . . . . .
H591 H 0.4723 0.1024 0.7413 0.1022 1.0000 Uiso R . . . . .
H592 H 0.5048 0.2028 0.7493 0.1017 1.0000 Uiso R . . . . .
H593 H 0.5119 0.1136 0.6710 0.1022 1.0000 Uiso R . . . . .
H601 H 0.5403 0.6152 0.6529 0.0344 1.0000 Uiso R . . . . .
H611 H 0.5774 0.7658 0.7335 0.0370 1.0000 Uiso R . . . . .
H623 H 0.5537 1.1201 0.8861 0.0993 1.0000 Uiso R . . . . .
H622 H 0.5572 0.9978 0.9174 0.0993 1.0000 Uiso R . . . . .
H621 H 0.5548 1.0280 0.8103 0.0993 1.0000 Uiso R . . . . .
H631 H 0.6296 1.2319 0.7985 0.0894 1.0000 Uiso R . . . . .
H632 H 0.6680 1.1604 0.7674 0.0886 1.0000 Uiso R . . . . .
H633 H 0.6235 1.1482 0.7201 0.0889 1.0000 Uiso R . . . . .
H641 H 0.6378 1.1599 0.9951 0.0912 1.0000 Uiso R . . . . .
H642 H 0.6790 1.0961 0.9673 0.0902 1.0000 Uiso R . . . . .
H643 H 0.6425 1.0337 1.0197 0.0920 1.0000 Uiso R . . . . .
H661 H 0.7373 0.6760 0.2904 0.1084 1.0000 Uiso R . . . . .
H662 H 0.7379 0.5593 0.2444 0.1086 1.0000 Uiso R . . . . .
H671 H 0.6711 0.6660 0.3245 0.1040 1.0000 Uiso R . . . . .
H672 H 0.6678 0.5653 0.2546 0.1031 1.0000 Uiso R . . . . .
H681 H 0.6751 0.4429 0.3651 0.0988 1.0000 Uiso R . . . . .
H682 H 0.6521 0.5332 0.4267 0.0981 1.0000 Uiso R . . . . .
H691 H 0.7132 0.5840 0.4841 0.0847 1.0000 Uiso R . . . . .
H692 H 0.7258 0.4585 0.4659 0.0846 1.0000 Uiso R . . . . .
H181 H 0.7165(6) 0.5678(19) 0.707(2) 0.036(2) 1.0000 Uiso D . . . . .
H101 H 0.6781(6) 0.415(2) 0.631(2) 0.030(2) 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.073337(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 . C2 . 1.848(4) yes
Si1 . C62 . 1.857(4) yes
Si1 . C63 . 1.840(4) yes
Si1 . C64 . 1.855(5) yes
C2 . C3 . 1.188(5) yes
C3 . C4 . 1.441(4) yes
C4 . C5 . 1.417(4) yes
C4 . C19 . 1.397(4) yes
C5 . N6 . 1.362(4) yes
C5 . C61 . 1.451(4) yes
N6 . C7 . 1.370(4) yes
C7 . C8 . 1.406(4) yes
C7 . C60 . 1.456(4) yes
C8 . C9 . 1.399(4) yes
C8 . C46 . 1.494(4) yes
C9 . N10 . 1.373(4) yes
C9 . C45 . 1.432(4) yes
N10 . C11 . 1.363(4) yes
N10 . H101 . 0.856(18) no
C11 . C12 . 1.419(4) yes
C11 . C44 . 1.426(4) yes
C12 . C13 . 1.404(4) yes
C12 . C38 . 1.433(4) yes
C13 . N14 . 1.367(4) yes
C13 . C37 . 1.448(4) yes
N14 . C15 . 1.363(4) yes
C15 . C16 . 1.409(5) yes
C15 . C36 . 1.458(4) yes
C16 . C17 . 1.402(4) yes
C16 . C22 . 1.502(4) yes
C17 . N18 . 1.379(4) yes
C17 . C21 . 1.431(4) yes
N18 . C19 . 1.373(4) yes
N18 . H181 . 0.845(18) no
C19 . C20 . 1.427(5) yes
C20 . C21 . 1.351(5) yes
C20 . H201 . 0.929 no
C21 . H211 . 0.939 no
C22 . C23 . 1.392(5) yes
C22 . C31 . 1.384(4) yes
C23 . C24 . 1.395(4) yes
C23 . H231 . 0.948 no
C24 . C25 . 1.535(5) yes
C24 . C29 . 1.405(5) yes
C25 . C26 . 1.477(6) yes
C25 . C27 . 1.508(6) yes
C25 . C28 . 1.521(6) yes
C26 . H261 . 0.957 no
C26 . H262 . 0.967 no
C26 . H263 . 0.957 no
C27 . H271 . 0.973 no
C27 . H272 . 0.963 no
C27 . H273 . 0.971 no
C28 . H281 . 0.977 no
C28 . H282 . 0.983 no
C28 . H283 . 0.976 no
C29 . C30 . 1.389(5) yes
C29 . H291 . 0.927 no
C30 . C31 . 1.394(4) yes
C30 . C32 . 1.537(4) yes
C31 . H311 . 0.939 no
C32 . C33 . 1.533(5) yes
C32 . C34 . 1.540(5) yes
C32 . C35 . 1.531(6) yes
C33 . H333 . 0.956 no
C33 . H332 . 0.975 no
C33 . H331 . 0.959 no
C34 . H341 . 0.956 no
C34 . H342 . 0.952 no
C34 . H343 . 0.971 no
C35 . H353 . 0.969 no
C35 . H352 . 0.965 no
C35 . H351 . 0.969 no
C36 . C37 . 1.341(5) yes
C36 . H361 . 0.933 no
C37 . H371 . 0.931 no
C38 . C39 . 1.193(5) yes
C39 . Si40 . 1.859(3) yes
Si40 . C41 . 1.844(5) yes
Si40 . C42 . 1.829(5) yes
Si40 . C43 . 1.868(5) yes
C41 . H411 . 0.961 no
C41 . H412 . 0.964 no
C41 . H413 . 0.964 no
C42 . H421 . 0.961 no
C42 . H422 . 0.995 no
C42 . H423 . 0.981 no
C43 . H431 . 0.966 no
C43 . H432 . 0.992 no
C43 . H433 . 0.977 no
C44 . C45 . 1.352(4) yes
C44 . H441 . 0.955 no
C45 . H451 . 0.930 no
C46 . C47 . 1.396(5) yes
C46 . C51 . 1.393(5) yes
C47 . C48 . 1.379(5) yes
C47 . H471 . 0.941 no
C48 . C49 . 1.386(5) yes
C48 . C56 . 1.547(5) yes
C49 . C50 . 1.398(5) yes
C49 . H491 . 0.961 no
C50 . C51 . 1.395(5) yes
C50 . C52 . 1.531(5) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.511(7) yes
C52 . C54 . 1.540(6) yes
C52 . C55 . 1.532(5) yes
C53 . H531 . 0.972 no
C53 . H532 . 0.962 no
C53 . H533 . 0.974 no
C54 . H541 . 0.966 no
C54 . H542 . 0.987 no
C54 . H543 . 0.993 no
C55 . H551 . 0.964 no
C55 . H552 . 0.968 no
C55 . H553 . 0.980 no
C56 . C57 . 1.525(6) yes
C56 . C58 . 1.544(6) yes
C56 . C59 . 1.513(7) yes
C57 . H571 . 0.974 no
C57 . H572 . 0.975 no
C57 . H573 . 0.982 no
C58 . H581 . 0.964 no
C58 . H582 . 0.962 no
C58 . H583 . 0.975 no
C59 . H591 . 0.991 no
C59 . H592 . 0.979 no
C59 . H593 . 0.985 no
C60 . C61 . 1.337(5) yes
C60 . H601 . 0.944 no
C61 . H611 . 0.947 no
C62 . H623 . 0.957 no
C62 . H622 . 0.971 no
C62 . H621 . 0.976 no
C63 . H631 . 0.943 no
C63 . H632 . 0.956 no
C63 . H633 . 0.950 no
C64 . H641 . 0.970 no
C64 . H642 . 0.966 no
C64 . H643 . 0.980 no
O65 . C66 . 1.407(7) yes
O65 . C69 . 1.412(6) yes
C66 . C67 . 1.484(8) yes
C66 . H661 . 0.961 no
C66 . H662 . 0.978 no
C67 . C68 . 1.508(8) yes
C67 . H671 . 0.987 no
C67 . H672 . 0.987 no
C68 . C69 . 1.452(8) yes
C68 . H681 . 0.970 no
C68 . H682 . 0.985 no
C69 . H691 . 0.971 no
C69 . H692 . 0.975 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . Si1 . C62 . 105.77(19) yes
C2 . Si1 . C63 . 109.1(2) yes
C62 . Si1 . C63 . 109.3(2) yes
C2 . Si1 . C64 . 109.31(19) yes
C62 . Si1 . C64 . 111.5(3) yes
C63 . Si1 . C64 . 111.7(2) yes
Si1 . C2 . C3 . 176.5(4) yes
C2 . C3 . C4 . 178.5(4) yes
C3 . C4 . C5 . 117.7(3) yes
C3 . C4 . C19 . 116.2(3) yes
C5 . C4 . C19 . 126.2(3) yes
C4 . C5 . N6 . 126.0(3) yes
C4 . C5 . C61 . 122.9(3) yes
N6 . C5 . C61 . 111.1(3) yes
C5 . N6 . C7 . 105.4(3) yes
N6 . C7 . C8 . 125.7(3) yes
N6 . C7 . C60 . 110.2(3) yes
C8 . C7 . C60 . 124.1(3) yes
C7 . C8 . C9 . 124.9(3) yes
C7 . C8 . C46 . 118.2(3) yes
C9 . C8 . C46 . 116.8(3) yes
C8 . C9 . N10 . 126.5(3) yes
C8 . C9 . C45 . 127.2(3) yes
N10 . C9 . C45 . 106.3(3) yes
C9 . N10 . C11 . 110.0(3) yes
C9 . N10 . H101 . 125.0(12) no
C11 . N10 . H101 . 124.8(12) no
N10 . C11 . C12 . 126.3(3) yes
N10 . C11 . C44 . 107.4(3) yes
C12 . C11 . C44 . 126.3(3) yes
C11 . C12 . C13 . 125.0(3) yes
C11 . C12 . C38 . 117.1(3) yes
C13 . C12 . C38 . 117.9(3) yes
C12 . C13 . N14 . 126.1(3) yes
C12 . C13 . C37 . 122.6(3) yes
N14 . C13 . C37 . 111.3(3) yes
C13 . N14 . C15 . 104.8(3) yes
N14 . C15 . C16 . 126.6(3) yes
N14 . C15 . C36 . 111.0(3) yes
C16 . C15 . C36 . 122.4(3) yes
C15 . C16 . C17 . 124.8(3) yes
C15 . C16 . C22 . 117.7(3) yes
C17 . C16 . C22 . 117.4(3) yes
C16 . C17 . N18 . 125.0(3) yes
C16 . C17 . C21 . 127.9(3) yes
N18 . C17 . C21 . 107.1(3) yes
C17 . N18 . C19 . 109.2(3) yes
C17 . N18 . H181 . 125.0(13) no
C19 . N18 . H181 . 125.3(13) no
C4 . C19 . N18 . 126.0(3) yes
C4 . C19 . C20 . 126.6(3) yes
N18 . C19 . C20 . 107.3(3) yes
C19 . C20 . C21 . 108.2(3) yes
C19 . C20 . H201 . 126.7 no
C21 . C20 . H201 . 125.1 no
C17 . C21 . C20 . 108.2(3) yes
C17 . C21 . H211 . 125.1 no
C20 . C21 . H211 . 126.7 no
C16 . C22 . C23 . 118.3(3) yes
C16 . C22 . C31 . 122.3(3) yes
C23 . C22 . C31 . 119.4(3) yes
C22 . C23 . C24 . 121.8(3) yes
C22 . C23 . H231 . 120.3 no
C24 . C23 . H231 . 117.9 no
C23 . C24 . C25 . 121.4(3) yes
C23 . C24 . C29 . 116.9(3) yes
C25 . C24 . C29 . 121.7(3) yes
C24 . C25 . C26 . 108.4(3) yes
C24 . C25 . C27 . 112.0(3) yes
C26 . C25 . C27 . 109.5(5) yes
C24 . C25 . C28 . 111.6(3) yes
C26 . C25 . C28 . 110.0(5) yes
C27 . C25 . C28 . 105.2(4) yes
C25 . C26 . H261 . 109.1 no
C25 . C26 . H262 . 107.1 no
H261 . C26 . H262 . 109.2 no
C25 . C26 . H263 . 109.7 no
H261 . C26 . H263 . 110.1 no
H262 . C26 . H263 . 111.5 no
C25 . C27 . H271 . 107.1 no
C25 . C27 . H272 . 108.6 no
H271 . C27 . H272 . 110.6 no
C25 . C27 . H273 . 108.5 no
H271 . C27 . H273 . 111.0 no
H272 . C27 . H273 . 110.9 no
C25 . C28 . H281 . 108.4 no
C25 . C28 . H282 . 108.6 no
H281 . C28 . H282 . 109.4 no
C25 . C28 . H283 . 107.1 no
H281 . C28 . H283 . 110.7 no
H282 . C28 . H283 . 112.5 no
C24 . C29 . C30 . 122.6(3) yes
C24 . C29 . H291 . 118.6 no
C30 . C29 . H291 . 118.7 no
C29 . C30 . C31 . 118.2(3) yes
C29 . C30 . C32 . 122.0(3) yes
C31 . C30 . C32 . 119.8(3) yes
C30 . C31 . C22 . 121.1(3) yes
C30 . C31 . H311 . 121.6 no
C22 . C31 . H311 . 117.3 no
C30 . C32 . C33 . 110.2(3) yes
C30 . C32 . C34 . 111.9(3) yes
C33 . C32 . C34 . 107.4(3) yes
C30 . C32 . C35 . 107.9(3) yes
C33 . C32 . C35 . 111.1(3) yes
C34 . C32 . C35 . 108.2(3) yes
C32 . C33 . H333 . 109.1 no
C32 . C33 . H332 . 113.5 no
H333 . C33 . H332 . 108.9 no
C32 . C33 . H331 . 108.6 no
H333 . C33 . H331 . 107.5 no
H332 . C33 . H331 . 109.1 no
C32 . C34 . H341 . 108.4 no
C32 . C34 . H342 . 109.2 no
H341 . C34 . H342 . 107.6 no
C32 . C34 . H343 . 110.6 no
H341 . C34 . H343 . 111.1 no
H342 . C34 . H343 . 109.9 no
C32 . C35 . H353 . 111.8 no
C32 . C35 . H352 . 110.8 no
H353 . C35 . H352 . 109.0 no
C32 . C35 . H351 . 110.9 no
H353 . C35 . H351 . 105.5 no
H352 . C35 . H351 . 108.7 no
C15 . C36 . C37 . 106.4(3) yes
C15 . C36 . H361 . 126.4 no
C37 . C36 . H361 . 127.2 no
C13 . C37 . C36 . 106.5(3) yes
C13 . C37 . H371 . 125.5 no
C36 . C37 . H371 . 128.0 no
C12 . C38 . C39 . 174.5(4) yes
C38 . C39 . Si40 . 173.1(4) yes
C39 . Si40 . C41 . 109.3(2) yes
C39 . Si40 . C42 . 109.2(2) yes
C41 . Si40 . C42 . 111.3(3) yes
C39 . Si40 . C43 . 107.4(2) yes
C41 . Si40 . C43 . 108.5(3) yes
C42 . Si40 . C43 . 111.0(2) yes
Si40 . C41 . H411 . 106.4 no
Si40 . C41 . H412 . 107.3 no
H411 . C41 . H412 . 112.0 no
Si40 . C41 . H413 . 103.4 no
H411 . C41 . H413 . 112.8 no
H412 . C41 . H413 . 114.2 no
Si40 . C42 . H421 . 105.1 no
Si40 . C42 . H422 . 108.7 no
H421 . C42 . H422 . 109.6 no
Si40 . C42 . H423 . 106.8 no
H421 . C42 . H423 . 110.6 no
H422 . C42 . H423 . 115.4 no
Si40 . C43 . H431 . 109.1 no
Si40 . C43 . H432 . 107.8 no
H431 . C43 . H432 . 111.0 no
Si40 . C43 . H433 . 108.6 no
H431 . C43 . H433 . 109.2 no
H432 . C43 . H433 . 111.0 no
C11 . C44 . C45 . 107.7(3) yes
C11 . C44 . H441 . 126.0 no
C45 . C44 . H441 . 126.3 no
C9 . C45 . C44 . 108.6(3) yes
C9 . C45 . H451 . 125.1 no
C44 . C45 . H451 . 126.3 no
C8 . C46 . C47 . 119.3(3) yes
C8 . C46 . C51 . 122.0(3) yes
C47 . C46 . C51 . 118.7(3) yes
C46 . C47 . C48 . 121.9(3) yes
C46 . C47 . H471 . 117.4 no
C48 . C47 . H471 . 120.7 no
C47 . C48 . C49 . 117.7(3) yes
C47 . C48 . C56 . 121.9(4) yes
C49 . C48 . C56 . 120.3(3) yes
C48 . C49 . C50 . 122.9(3) yes
C48 . C49 . H491 . 118.4 no
C50 . C49 . H491 . 118.7 no
C49 . C50 . C51 . 117.5(3) yes
C49 . C50 . C52 . 121.6(3) yes
C51 . C50 . C52 . 120.9(3) yes
C50 . C51 . C46 . 121.3(3) yes
C50 . C51 . H511 . 119.4 no
C46 . C51 . H511 . 119.3 no
C50 . C52 . C53 . 109.7(3) yes
C50 . C52 . C54 . 107.9(3) yes
C53 . C52 . C54 . 110.9(4) yes
C50 . C52 . C55 . 112.3(3) yes
C53 . C52 . C55 . 108.1(4) yes
C54 . C52 . C55 . 107.9(4) yes
C52 . C53 . H531 . 111.6 no
C52 . C53 . H532 . 110.9 no
H531 . C53 . H532 . 108.2 no
C52 . C53 . H533 . 112.1 no
H531 . C53 . H533 . 106.8 no
H532 . C53 . H533 . 106.9 no
C52 . C54 . H541 . 108.6 no
C52 . C54 . H542 . 108.1 no
H541 . C54 . H542 . 110.3 no
C52 . C54 . H543 . 109.6 no
H541 . C54 . H543 . 108.8 no
H542 . C54 . H543 . 111.4 no
C52 . C55 . H551 . 105.2 no
C52 . C55 . H552 . 108.3 no
H551 . C55 . H552 . 111.0 no
C52 . C55 . H553 . 109.1 no
H551 . C55 . H553 . 111.1 no
H552 . C55 . H553 . 111.9 no
C48 . C56 . C57 . 109.6(4) yes
C48 . C56 . C58 . 107.5(4) yes
C57 . C56 . C58 . 110.6(4) yes
C48 . C56 . C59 . 112.9(3) yes
C57 . C56 . C59 . 109.1(4) yes
C58 . C56 . C59 . 107.3(4) yes
C56 . C57 . H571 . 112.6 no
C56 . C57 . H572 . 106.5 no
H571 . C57 . H572 . 110.2 no
C56 . C57 . H573 . 109.2 no
H571 . C57 . H573 . 108.9 no
H572 . C57 . H573 . 109.4 no
C56 . C58 . H581 . 109.8 no
C56 . C58 . H582 . 109.0 no
H581 . C58 . H582 . 110.4 no
C56 . C58 . H583 . 107.4 no
H581 . C58 . H583 . 112.2 no
H582 . C58 . H583 . 108.0 no
C56 . C59 . H591 . 107.7 no
C56 . C59 . H592 . 110.1 no
H591 . C59 . H592 . 109.3 no
C56 . C59 . H593 . 110.1 no
H591 . C59 . H593 . 110.1 no
H592 . C59 . H593 . 109.5 no
C7 . C60 . C61 . 107.0(3) yes
C7 . C60 . H601 . 125.4 no
C61 . C60 . H601 . 127.6 no
C5 . C61 . C60 . 106.4(3) yes
C5 . C61 . H611 . 126.2 no
C60 . C61 . H611 . 127.4 no
Si1 . C62 . H623 . 108.4 no
Si1 . C62 . H622 . 109.7 no
H623 . C62 . H622 . 110.1 no
Si1 . C62 . H621 . 106.0 no
H623 . C62 . H621 . 110.5 no
H622 . C62 . H621 . 111.9 no
Si1 . C63 . H631 . 108.5 no
Si1 . C63 . H632 . 107.3 no
H631 . C63 . H632 . 110.4 no
Si1 . C63 . H633 . 109.9 no
H631 . C63 . H633 . 110.4 no
H632 . C63 . H633 . 110.3 no
Si1 . C64 . H641 . 108.2 no
Si1 . C64 . H642 . 109.4 no
H641 . C64 . H642 . 107.9 no
Si1 . C64 . H643 . 112.3 no
H641 . C64 . H643 . 110.7 no
H642 . C64 . H643 . 108.2 no
C66 . O65 . C69 . 108.7(4) yes
O65 . C66 . C67 . 108.4(5) yes
O65 . C66 . H661 . 109.9 no
C67 . C66 . H661 . 109.0 no
O65 . C66 . H662 . 110.9 no
C67 . C66 . H662 . 108.6 no
H661 . C66 . H662 . 110.0 no
C66 . C67 . C68 . 103.7(5) yes
C66 . C67 . H671 . 109.2 no
C68 . C67 . H671 . 110.8 no
C66 . C67 . H672 . 113.5 no
C68 . C67 . H672 . 110.0 no
H671 . C67 . H672 . 109.6 no
C67 . C68 . C69 . 103.8(5) yes
C67 . C68 . H681 . 109.4 no
C69 . C68 . H681 . 108.3 no
C67 . C68 . H682 . 113.4 no
C69 . C68 . H682 . 111.4 no
H681 . C68 . H682 . 110.2 no
C68 . C69 . O65 . 108.2(5) yes
C68 . C69 . H691 . 108.6 no
O65 . C69 . H691 . 107.6 no
C68 . C69 . H692 . 112.6 no
O65 . C69 . H692 . 107.0 no
H691 . C69 . H692 . 112.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N18 . H181 . N6 . 121.2(15) 0.845 2.415 2.943(6) yes
N18 . H181 . N14 . 122.6(15) 0.845 2.342 2.886(6) yes
N10 . H101 . N6 . 120.6(16) 0.856 2.368 2.900(6) yes
N10 . H101 . N14 . 121.4(15) 0.856 2.381 2.920(6) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
