# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_cu_PcCoNHC_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2332469'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;Crystallographer at University of Calgary
Canada
;
_audit_update_record             
;
2024-02-12 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C41 H32 Co N10), C13 H7'
_chemical_formula_sum            'C95 H71 Co2 N20'
_chemical_formula_weight         1610.57
_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'
Co Co -2.3653 3.6143 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.898(3)
_cell_length_b                   13.5615(12)
_cell_length_c                   21.2563(19)
_cell_angle_alpha                90
_cell_angle_beta                 117.385(4)
_cell_angle_gamma                90
_cell_volume                     7908.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7715
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      63.02
_cell_measurement_theta_min      3.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.786
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.8449.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3340
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.152
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40369
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        64.647
_diffrn_reflns_theta_max         64.647
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_temperature      189.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                5009
_reflns_number_total             6522
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.068
_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)+(0.0720P)²+3.8321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1350
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C42 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C46(0.5) C47(0.5) C48(0.5)
 C49(0.5) C50(0.5) C51(0.5)
4.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C12(H12), C13(H13), C14(H14), C15(H15), C20(H20), C21(H21),
 C22(H22), C23(H23), C28(H28), C29(H29), C30(H30), C31(H31), C36(H36), C37(H37),
  C38(H38), C39(H39), C42(H42), C43(H43)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C45(H45A,H45B,H45C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C),
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.29694(2) 0.43550(3) 0.54885(2) 0.02965(16) Uani 1 1 d . . . . .
N1 N 0.30790(10) 0.61768(18) 0.65680(14) 0.0437(7) Uani 1 1 d . . . . .
C1 C 0.27823(11) 0.5689(2) 0.59570(16) 0.0339(7) Uani 1 1 d . . . . .
N2 N 0.23568(9) 0.62078(17) 0.57183(13) 0.0382(6) Uani 1 1 d . . . . .
C2 C 0.28422(14) 0.6950(3) 0.6700(2) 0.0589(10) Uani 1 1 d . . . . .
H2 H 0.297581 0.738416 0.709477 0.071 Uiso 1 1 calc R U . . .
N3 N 0.32420(9) 0.56569(17) 0.43685(14) 0.0364(6) Uani 1 1 d . . . . .
C3 C 0.23923(14) 0.6974(2) 0.61700(19) 0.0538(9) Uani 1 1 d . . . . .
H3 H 0.214275 0.742890 0.611193 0.065 Uiso 1 1 calc R U . . .
N4 N 0.35594(9) 0.48734(17) 0.55228(12) 0.0333(6) Uani 1 1 d . . . . .
C4 C 0.19063(11) 0.5999(2) 0.50717(17) 0.0394(7) Uani 1 1 d . . . . .
H4 H 0.196556 0.540088 0.484668 0.047 Uiso 1 1 calc R U . . .
N5 N 0.41785(9) 0.41942(17) 0.66299(13) 0.0358(6) Uani 1 1 d . . . . .
C5 C 0.14979(17) 0.5757(4) 0.5250(3) 0.0877(15) Uani 1 1 d . . . . .
H5A H 0.142123 0.633969 0.545226 0.132 Uiso 1 1 calc R U . . .
H5B H 0.159908 0.521641 0.559427 0.132 Uiso 1 1 calc R U . . .
H5C H 0.120836 0.555705 0.481799 0.132 Uiso 1 1 calc R U . . .
C45 C 0.4801(9) 0.1183(19) 0.3732(13) 0.223(9) Uani 0.5 1 d . U P . .
H45A H 0.478276 0.073949 0.335698 0.334 Uiso 0.5 1 calc R U P . .
H45B H 0.507173 0.164562 0.385596 0.334 Uiso 0.5 1 calc R U P . .
H45C H 0.449497 0.155123 0.356534 0.334 Uiso 0.5 1 calc R U P . .
C46 C 0.5168(5) -0.0850(10) 0.2749(7) 0.107(4) Uani 0.5 1 d . U P . .
C47 C 0.4570(5) -0.0459(11) 0.2189(7) 0.086(3) Uani 0.5 1 d . U P . .
C48 C 0.4615(5) 0.0655(11) 0.2418(9) 0.123(4) Uani 0.5 1 d . U P . .
C49 C 0.5081(6) 0.0950(11) 0.2925(9) 0.138(5) Uani 0.5 1 d . U P . .
C50 C 0.5189(8) 0.1950(14) 0.3253(12) 0.196(8) Uani 0.5 1 d . U P . .
C51 C 0.4515(5) 0.0207(13) 0.1917(8) 0.116(4) Uani 0.5 1 d . U P . .
N6 N 0.33606(9) 0.36777(16) 0.63723(12) 0.0316(5) Uani 1 1 d . . . . .
C6 C 0.17821(18) 0.6838(3) 0.4551(2) 0.0786(13) Uani 1 1 d . . . . .
H6A H 0.206077 0.697422 0.446270 0.118 Uiso 1 1 calc R U . . .
H6B H 0.170567 0.742786 0.474777 0.118 Uiso 1 1 calc R U . . .
H6C H 0.149904 0.665753 0.410548 0.118 Uiso 1 1 calc R U . . .
N7 N 0.27296(9) 0.28154(17) 0.65301(13) 0.0336(6) Uani 1 1 d . . . . .
C7 C 0.35805(12) 0.5894(2) 0.70705(18) 0.0444(8) Uani 1 1 d . . . . .
H7 H 0.368620 0.537620 0.683546 0.053 Uiso 1 1 calc R U . . .
N8 N 0.24126(9) 0.35880(15) 0.53700(12) 0.0308(5) Uani 1 1 d . . . . .
C8 C 0.35888(15) 0.5432(3) 0.7726(2) 0.0599(10) Uani 1 1 d . . . . .
H8A H 0.352162 0.593909 0.799763 0.090 Uiso 1 1 calc R U . . .
H8B H 0.391059 0.514328 0.801897 0.090 Uiso 1 1 calc R U . . .
H8C H 0.333973 0.491579 0.758365 0.090 Uiso 1 1 calc R U . . .
N9 N 0.18325(9) 0.39561(17) 0.41502(13) 0.0332(6) Uani 1 1 d . . . . .
C9 C 0.39254(15) 0.6756(3) 0.7231(3) 0.0804(14) Uani 1 1 d . . . . .
H9A H 0.426076 0.653200 0.752432 0.121 Uiso 1 1 calc R U . . .
H9B H 0.384306 0.726464 0.748520 0.121 Uiso 1 1 calc R U . . .
H9C H 0.389617 0.702984 0.678609 0.121 Uiso 1 1 calc R U . . .
N10 N 0.26176(9) 0.47320(16) 0.45014(12) 0.0325(5) Uani 1 1 d . . . . .
C10 C 0.35908(11) 0.5437(2) 0.50036(17) 0.0374(7) Uani 1 1 d . . . . .
C11 C 0.40945(11) 0.5716(2) 0.52252(18) 0.0418(8) Uani 1 1 d . . . . .
C12 C 0.43050(13) 0.6264(3) 0.4889(2) 0.0613(10) Uani 1 1 d . . . . .
H12 H 0.411463 0.655460 0.443771 0.074 Uiso 1 1 calc R U . . .
C13 C 0.48076(15) 0.6367(4) 0.5243(2) 0.0777(14) Uani 1 1 d . . . . .
H13 H 0.496543 0.674085 0.503006 0.093 Uiso 1 1 calc R U . . .
C14 C 0.50873(15) 0.5936(4) 0.5904(2) 0.0745(13) Uani 1 1 d . . . . .
H14 H 0.543058 0.602793 0.613252 0.089 Uiso 1 1 calc R U . . .
C15 C 0.48773(13) 0.5378(3) 0.6235(2) 0.0550(9) Uani 1 1 d . . . . .
H15 H 0.506902 0.507732 0.668149 0.066 Uiso 1 1 calc R U . . .
C16 C 0.43727(11) 0.5276(2) 0.58851(17) 0.0407(7) Uani 1 1 d . . . . .
C17 C 0.40342(11) 0.4743(2) 0.60530(16) 0.0364(7) Uani 1 1 d . . . . .
C18 C 0.38604(11) 0.3694(2) 0.67664(15) 0.0327(7) Uani 1 1 d . . . . .
C19 C 0.40121(11) 0.3117(2) 0.74067(15) 0.0352(7) Uani 1 1 d . . . . .
C20 C 0.44704(12) 0.2902(2) 0.79599(16) 0.0405(7) Uani 1 1 d . . . . .
H20 H 0.476001 0.314668 0.796474 0.049 Uiso 1 1 calc R U . . .
C21 C 0.44851(13) 0.2313(2) 0.85038(17) 0.0465(8) Uani 1 1 d . . . . .
H21 H 0.479171 0.214200 0.888566 0.056 Uiso 1 1 calc R U . . .
C22 C 0.40602(13) 0.1968(2) 0.85014(17) 0.0457(8) Uani 1 1 d . . . . .
H22 H 0.408343 0.157492 0.888572 0.055 Uiso 1 1 calc R U . . .
C23 C 0.36047(13) 0.2183(2) 0.79532(16) 0.0411(7) Uani 1 1 d . . . . .
H23 H 0.331506 0.194715 0.795304 0.049 Uiso 1 1 calc R U . . .
C24 C 0.35898(11) 0.2761(2) 0.74013(15) 0.0341(7) Uani 1 1 d . . . . .
C25 C 0.31849(11) 0.3097(2) 0.67376(15) 0.0326(7) Uani 1 1 d . . . . .
C26 C 0.23811(11) 0.30186(19) 0.58858(15) 0.0320(7) Uani 1 1 d . . . . .
C27 C 0.18938(11) 0.2617(2) 0.56195(15) 0.0329(7) Uani 1 1 d . . . . .
C28 C 0.16802(12) 0.1996(2) 0.59227(17) 0.0384(7) Uani 1 1 d . . . . .
H28 H 0.186057 0.175069 0.639133 0.046 Uiso 1 1 calc R U . . .
C29 C 0.11968(12) 0.1753(2) 0.55135(18) 0.0435(8) Uani 1 1 d . . . . .
H29 H 0.104104 0.133728 0.570765 0.052 Uiso 1 1 calc R U . . .
C30 C 0.09297(12) 0.2101(2) 0.48216(18) 0.0437(8) Uani 1 1 d . . . . .
H30 H 0.059692 0.191934 0.455718 0.052 Uiso 1 1 calc R U . . .
C31 C 0.11405(11) 0.2707(2) 0.45129(17) 0.0373(7) Uani 1 1 d . . . . .
H31 H 0.095925 0.294670 0.404300 0.045 Uiso 1 1 calc R U . . .
C32 C 0.16304(11) 0.29477(19) 0.49231(16) 0.0329(7) Uani 1 1 d . . . . .
C33 C 0.19643(11) 0.35449(19) 0.47757(15) 0.0313(6) Uani 1 1 d . . . . .
C34 C 0.21435(11) 0.44951(19) 0.40258(15) 0.0318(7) Uani 1 1 d . . . . .
C35 C 0.20143(11) 0.4934(2) 0.33402(15) 0.0341(7) Uani 1 1 d . . . . .
C36 C 0.15853(12) 0.4948(2) 0.27055(16) 0.0421(8) Uani 1 1 d . . . . .
H36 H 0.129703 0.464241 0.266566 0.050 Uiso 1 1 calc R U . . .
C37 C 0.15924(14) 0.5421(2) 0.21340(17) 0.0477(8) Uani 1 1 d . . . . .
H37 H 0.130287 0.544533 0.169571 0.057 Uiso 1 1 calc R U . . .
C38 C 0.20160(13) 0.5863(2) 0.21873(18) 0.0458(8) Uani 1 1 d . . . . .
H38 H 0.201198 0.616134 0.178006 0.055 Uiso 1 1 calc R U . . .
C39 C 0.24407(12) 0.5877(2) 0.28196(16) 0.0380(7) Uani 1 1 d . . . . .
H39 H 0.272733 0.618898 0.285880 0.046 Uiso 1 1 calc R U . . .
C40 C 0.24308(11) 0.5412(2) 0.33995(16) 0.0335(7) Uani 1 1 d . . . . .
C41 C 0.27990(11) 0.5286(2) 0.41294(16) 0.0332(7) Uani 1 1 d . . . . .
C42 C 0.4774(3) 0.0169(7) 0.5413(5) 0.130(2) Uani 1 1 d . U . . .
H42 H 0.461903 0.031655 0.569732 0.156 Uiso 1 1 calc R U . . .
C43 C 0.4656(3) 0.0703(5) 0.4804(5) 0.124(2) Uani 1 1 d . U . . .
H43 H 0.440397 0.118135 0.466732 0.149 Uiso 1 1 calc R U . . .
C44 C 0.4884(4) 0.0581(6) 0.4383(5) 0.143(3) Uani 1 1 d . U . . .


_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
Co1 C1 2.264(3) . ?
Co1 N4 1.924(2) . ?
Co1 N6 1.935(2) . ?
Co1 N8 1.925(2) . ?
Co1 N10 1.936(2) . ?
N1 C1 1.367(4) . ?
N1 C2 1.379(4) . ?
N1 C7 1.472(4) . ?
C1 N2 1.367(4) . ?
N2 C3 1.384(4) . ?
N2 C4 1.465(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.327(5) . ?
N3 C10 1.317(4) . ?
N3 C41 1.321(4) . ?
C3 H3 0.9500 . ?
N4 C10 1.382(4) . ?
N4 C17 1.390(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.511(5) . ?
C4 C6 1.509(5) . ?
N5 C17 1.324(4) . ?
N5 C18 1.332(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C44 1.52(2) . ?
C46 C46 1.09(3) 2_655 ?
C46 C47 0.925(15) 2_655 ?
C46 C47 1.76(2) . ?
C46 C51 1.70(2) 2_655 ?
C47 C48 1.57(2) . ?
C47 C51 1.042(17) . ?
C48 C49 1.40(2) . ?
C48 C49 1.49(2) 2_655 ?
C48 C51 1.139(18) . ?
C49 C49 1.64(3) 2_655 ?
C49 C50 1.49(2) . ?
C49 C51 1.52(2) 2_655 ?
N6 C18 1.377(4) . ?
N6 C25 1.380(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N7 C25 1.323(4) . ?
N7 C26 1.325(4) . ?
C7 H7 1.0000 . ?
C7 C8 1.516(5) . ?
C7 C9 1.511(5) . ?
N8 C26 1.381(4) . ?
N8 C33 1.381(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N9 C33 1.321(4) . ?
N9 C34 1.327(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N10 C34 1.382(4) . ?
N10 C41 1.383(4) . ?
C10 C11 1.454(4) . ?
C11 C12 1.383(5) . ?
C11 C16 1.398(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(5) . ?
C16 C17 1.445(4) . ?
C18 C19 1.448(4) . ?
C19 C20 1.393(4) . ?
C19 C24 1.387(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(4) . ?
C24 C25 1.463(4) . ?
C26 C27 1.449(4) . ?
C27 C28 1.397(4) . ?
C27 C32 1.395(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(4) . ?
C32 C33 1.455(4) . ?
C34 C35 1.450(4) . ?
C35 C36 1.390(4) . ?
C35 C40 1.394(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.397(4) . ?
C40 C41 1.451(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(11) . ?
C42 C44 1.384(11) 5_656 ?
C43 H43 0.9500 . ?
C43 C44 1.380(11) . ?

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
N4 Co1 C1 96.93(10) . . ?
N4 Co1 N6 88.79(10) . . ?
N4 Co1 N8 167.59(10) . . ?
N4 Co1 N10 89.68(10) . . ?
N6 Co1 C1 97.13(10) . . ?
N6 Co1 N10 165.05(10) . . ?
N8 Co1 C1 95.49(10) . . ?
N8 Co1 N6 89.55(10) . . ?
N8 Co1 N10 88.76(10) . . ?
N10 Co1 C1 97.82(10) . . ?
C1 N1 C2 112.0(3) . . ?
C1 N1 C7 125.8(2) . . ?
C2 N1 C7 122.0(3) . . ?
N1 C1 Co1 127.5(2) . . ?
N2 C1 Co1 130.1(2) . . ?
N2 C1 N1 102.3(2) . . ?
C1 N2 C3 111.9(3) . . ?
C1 N2 C4 125.8(2) . . ?
C3 N2 C4 122.3(3) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
C10 N3 C41 121.5(3) . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.7(3) . . ?
C2 C3 H3 126.6 . . ?
C10 N4 Co1 125.8(2) . . ?
C10 N4 C17 106.4(2) . . ?
C17 N4 Co1 127.78(19) . . ?
N2 C4 H4 107.6 . . ?
N2 C4 C5 110.5(3) . . ?
N2 C4 C6 110.7(3) . . ?
C5 C4 H4 107.6 . . ?
C6 C4 H4 107.6 . . ?
C6 C4 C5 112.8(4) . . ?
C17 N5 C18 121.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
C46 C46 C47 26.7(11) 2_655 . ?
C46 C46 C51 121.0(7) 2_655 2_655 ?
C47 C46 C46 121(2) 2_655 2_655 ?
C47 C46 C47 120.1(17) 2_655 . ?
C47 C46 C51 32.5(11) 2_655 2_655 ?
C51 C46 C47 104.7(10) 2_655 . ?
C46 C47 C46 32.0(13) 2_655 . ?
C46 C47 C48 124.0(16) 2_655 . ?
C46 C47 C51 119.0(18) 2_655 . ?
C48 C47 C46 99.5(10) . . ?
C51 C47 C46 119.3(15) . . ?
C51 C47 C48 46.3(11) . . ?
C49 C48 C47 95.3(12) 2_655 . ?
C49 C48 C47 115.1(13) . . ?
C49 C48 C49 69.0(14) . 2_655 ?
C51 C48 C47 41.5(10) . . ?
C51 C48 C49 69.2(14) . 2_655 ?
C51 C48 C49 127.7(17) . . ?
C48 C49 C48 101.8(14) . 2_655 ?
C48 C49 C49 53.1(11) 2_655 2_655 ?
C48 C49 C49 57.9(11) . 2_655 ?
C48 C49 C50 123.2(15) . . ?
C48 C49 C50 114.7(16) 2_655 . ?
C48 C49 C51 115.5(14) . 2_655 ?
C48 C49 C51 44.5(9) 2_655 2_655 ?
C50 C49 C49 113.9(12) . 2_655 ?
C50 C49 C51 121.1(16) . 2_655 ?
C51 C49 C49 92.7(13) 2_655 2_655 ?
C47 C51 C46 28.5(9) . 2_655 ?
C47 C51 C48 92.2(17) . . ?
C47 C51 C49 122.9(17) . 2_655 ?
C48 C51 C46 101.7(16) . 2_655 ?
C48 C51 C49 66.2(12) . 2_655 ?
C49 C51 C46 102.1(11) 2_655 2_655 ?
C18 N6 Co1 127.44(19) . . ?
C18 N6 C25 106.7(2) . . ?
C25 N6 Co1 125.8(2) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C25 N7 C26 121.2(2) . . ?
N1 C7 H7 107.3 . . ?
N1 C7 C8 110.0(3) . . ?
N1 C7 C9 111.1(3) . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C9 C7 C8 113.6(3) . . ?
C26 N8 Co1 125.7(2) . . ?
C26 N8 C33 107.2(2) . . ?
C33 N8 Co1 127.04(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C33 N9 C34 121.1(3) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C34 N10 Co1 127.56(19) . . ?
C34 N10 C41 106.3(2) . . ?
C41 N10 Co1 126.17(19) . . ?
N3 C10 N4 128.2(3) . . ?
N3 C10 C11 121.5(3) . . ?
N4 C10 C11 110.1(3) . . ?
C12 C11 C10 131.3(3) . . ?
C12 C11 C16 122.0(3) . . ?
C16 C11 C10 106.7(3) . . ?
C11 C12 H12 121.6 . . ?
C11 C12 C13 116.7(3) . . ?
C13 C12 H12 121.6 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 121.4 . . ?
C14 C15 C16 117.2(3) . . ?
C16 C15 H15 121.4 . . ?
C11 C16 C17 106.3(3) . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 C17 132.7(3) . . ?
N4 C17 C16 110.5(3) . . ?
N5 C17 N4 127.0(3) . . ?
N5 C17 C16 122.4(3) . . ?
N5 C18 N6 127.5(3) . . ?
N5 C18 C19 121.9(3) . . ?
N6 C18 C19 110.5(2) . . ?
C20 C19 C18 132.1(3) . . ?
C24 C19 C18 106.5(3) . . ?
C24 C19 C20 121.4(3) . . ?
C19 C20 H20 121.5 . . ?
C21 C20 C19 117.0(3) . . ?
C21 C20 H20 121.5 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 121.5 . . ?
C22 C23 C24 117.0(3) . . ?
C24 C23 H23 121.5 . . ?
C19 C24 C23 121.5(3) . . ?
C19 C24 C25 106.5(2) . . ?
C23 C24 C25 132.0(3) . . ?
N6 C25 C24 109.7(2) . . ?
N7 C25 N6 127.6(3) . . ?
N7 C25 C24 122.5(3) . . ?
N7 C26 N8 128.1(3) . . ?
N7 C26 C27 122.0(3) . . ?
N8 C26 C27 109.9(2) . . ?
C28 C27 C26 132.3(3) . . ?
C32 C27 C26 106.7(2) . . ?
C32 C27 C28 121.0(3) . . ?
C27 C28 H28 121.4 . . ?
C29 C28 C27 117.2(3) . . ?
C29 C28 H28 121.4 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 121.5 . . ?
C30 C31 C32 117.0(3) . . ?
C32 C31 H31 121.5 . . ?
C27 C32 C33 106.4(3) . . ?
C31 C32 C27 121.6(3) . . ?
C31 C32 C33 132.0(3) . . ?
N8 C33 C32 109.8(2) . . ?
N9 C33 N8 128.1(2) . . ?
N9 C33 C32 122.1(3) . . ?
N9 C34 N10 127.1(3) . . ?
N9 C34 C35 122.5(3) . . ?
N10 C34 C35 110.4(2) . . ?
C36 C35 C34 132.8(3) . . ?
C36 C35 C40 120.7(3) . . ?
C40 C35 C34 106.5(3) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 C35 117.7(3) . . ?
C37 C36 H36 121.1 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(3) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 121.4 . . ?
C38 C39 C40 117.2(3) . . ?
C40 C39 H39 121.4 . . ?
C35 C40 C39 121.6(3) . . ?
C35 C40 C41 106.2(2) . . ?
C39 C40 C41 132.2(3) . . ?
N3 C41 N10 127.4(3) . . ?
N3 C41 C40 122.0(3) . . ?
N10 C41 C40 110.5(3) . . ?
C43 C42 H42 119.5 . . ?
C43 C42 C44 121.0(8) . 5_656 ?
C44 C42 H42 119.5 5_656 . ?
C42 C43 H43 118.3 . . ?
C42 C43 C44 123.5(8) . . ?
C44 C43 H43 118.3 . . ?
C42 C44 C45 117.6(14) 5_656 . ?
C43 C44 C45 127.0(14) . . ?
C43 C44 C42 115.4(9) . 5_656 ?

_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_cu_SK_Pc1_ZnPcNHC_GB_Tol_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2332470'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;Crystallographer at University of Calgary
Canada
;
_audit_update_record             
;
2024-02-12 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C41 H32 N10 Zn), C7 H7, C7 H8'
_chemical_formula_sum            'C96 H79 N20 Zn2'
_chemical_formula_weight         1643.53
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.9681(19)
_cell_length_b                   14.0317(8)
_cell_length_c                   20.7176(13)
_cell_angle_alpha                90
_cell_angle_beta                 118.052(3)
_cell_angle_gamma                90
_cell_volume                     7944.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9400
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      63.78
_cell_measurement_theta_min      3.84
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1365 before and 0.0906 after correction.
The Ratio of minimum to maximum transmission is 0.7614.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.653
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.119
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50962
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        64.807
_diffrn_reflns_theta_max         64.807
_diffrn_reflns_theta_min         3.234
_diffrn_ambient_temperature      189.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.65
_diffrn_source_power             0.029146000000000005
_diffrn_source_voltage           44.84
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4915
_reflns_number_total             6591
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.056
_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)+(0.0460P)²+16.4815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1-C46
 0.95 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C42 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) H1(0.5) C49(0.5) C50(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5)
5.a Ternary CH refined with riding coordinates:
 C35(H35), C40(H40)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30),
  C37(H37), C38(H38), C43(H43), C44(H44), C47(H47), C48(H48)
5.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C45(H45A,H45B,H45C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.70799(2) 0.47164(3) 0.44650(2) 0.03196(16) Uani 1 1 d . . . . .
N1 N 0.66265(10) 0.3794(2) 0.36279(15) 0.0325(6) Uani 1 1 d . . . . .
C1 C 0.67881(12) 0.3144(2) 0.32974(18) 0.0316(8) Uani 1 1 d . . . . .
N2 N 0.58232(10) 0.4391(2) 0.33527(15) 0.0343(7) Uani 1 1 d . . . . .
C2 C 0.63763(13) 0.2791(2) 0.26281(18) 0.0329(8) Uani 1 1 d . . . . .
N3 N 0.64370(10) 0.5040(2) 0.45079(15) 0.0334(7) Uani 1 1 d . . . . .
C3 C 0.63452(14) 0.2143(3) 0.20992(19) 0.0390(9) Uani 1 1 d . . . . .
H3 H 0.662894 0.186035 0.211526 0.047 Uiso 1 1 calc R U . . .
N4 N 0.67756(10) 0.5695(2) 0.57328(15) 0.0344(7) Uani 1 1 d . . . . .
C4 C 0.58835(14) 0.1931(3) 0.1552(2) 0.0438(9) Uani 1 1 d . . . . .
H4 H 0.584948 0.148711 0.118465 0.053 Uiso 1 1 calc R U . . .
N5 N 0.74162(9) 0.48697(19) 0.55968(15) 0.0313(6) Uani 1 1 d . . . . .
C5 C 0.54649(14) 0.2343(3) 0.1518(2) 0.0428(9) Uani 1 1 d . . . . .
H5 H 0.515291 0.216279 0.113726 0.051 Uiso 1 1 calc R U . . .
N6 N 0.81962(10) 0.4105(2) 0.59357(15) 0.0316(6) Uani 1 1 d . . . . .
C6 C 0.54955(13) 0.3013(3) 0.20309(19) 0.0385(8) Uani 1 1 d . . . . .
H6 H 0.521165 0.331280 0.200120 0.046 Uiso 1 1 calc R U . . .
N7 N 0.76035(10) 0.36554(19) 0.47054(14) 0.0304(6) Uani 1 1 d . . . . .
C7 C 0.59596(12) 0.3225(2) 0.25894(18) 0.0322(8) Uani 1 1 d . . . . .
N8 N 0.72442(10) 0.28175(19) 0.35426(15) 0.0312(6) Uani 1 1 d . . . . .
C8 C 0.61286(12) 0.3862(2) 0.32223(18) 0.0331(8) Uani 1 1 d . . . . .
N9 N 0.69897(11) 0.6261(2) 0.33301(16) 0.0424(8) Uani 1 1 d . . . . .
C9 C 0.59687(12) 0.4911(3) 0.39583(19) 0.0350(8) Uani 1 1 d . . . . .
N10 N 0.77072(10) 0.6317(2) 0.42387(16) 0.0378(7) Uani 1 1 d . . . . .
C10 C 0.56266(12) 0.5373(3) 0.41571(19) 0.0370(8) Uani 1 1 d . . . . .
C11 C 0.51192(13) 0.5441(3) 0.3811(2) 0.0469(10) Uani 1 1 d . . . . .
H11 H 0.492425 0.518025 0.333783 0.056 Uiso 1 1 calc R U . . .
C12 C 0.49108(14) 0.5904(4) 0.4185(2) 0.0597(12) Uani 1 1 d . . . . .
H12 H 0.456523 0.597360 0.395666 0.072 Uiso 1 1 calc R U . . .
C13 C 0.51886(15) 0.6271(4) 0.4881(2) 0.0632(13) Uani 1 1 d . . . . .
H13 H 0.503007 0.657482 0.512137 0.076 Uiso 1 1 calc R U . . .
C14 C 0.56928(14) 0.6201(3) 0.5230(2) 0.0494(10) Uani 1 1 d . . . . .
H14 H 0.588461 0.645400 0.570699 0.059 Uiso 1 1 calc R U . . .
C15 C 0.59084(12) 0.5748(3) 0.4859(2) 0.0376(8) Uani 1 1 d . . . . .
C16 C 0.64152(12) 0.5517(2) 0.5069(2) 0.0348(8) Uani 1 1 d . . . . .
C17 C 0.72319(12) 0.5370(2) 0.59764(18) 0.0317(8) Uani 1 1 d . . . . .
C18 C 0.76040(12) 0.5475(2) 0.67345(18) 0.0325(8) Uani 1 1 d . . . . .
C19 C 0.75976(13) 0.5883(3) 0.73462(19) 0.0373(8) Uani 1 1 d . . . . .
H19 H 0.730809 0.616043 0.731331 0.045 Uiso 1 1 calc R U . . .
C20 C 0.80240(14) 0.5869(3) 0.7995(2) 0.0427(9) Uani 1 1 d . . . . .
H20 H 0.802929 0.613744 0.841936 0.051 Uiso 1 1 calc R U . . .
C21 C 0.84492(14) 0.5467(3) 0.8042(2) 0.0433(9) Uani 1 1 d . . . . .
H21 H 0.874070 0.548148 0.849689 0.052 Uiso 1 1 calc R U . . .
C22 C 0.84573(13) 0.5047(3) 0.74419(19) 0.0373(8) Uani 1 1 d . . . . .
H22 H 0.874771 0.476895 0.747812 0.045 Uiso 1 1 calc R U . . .
C23 C 0.80267(12) 0.5047(2) 0.67889(18) 0.0321(8) Uani 1 1 d . . . . .
C24 C 0.78904(11) 0.4638(2) 0.60696(17) 0.0297(7) Uani 1 1 d . . . . .
C25 C 0.80547(12) 0.3636(2) 0.53045(18) 0.0298(7) Uani 1 1 d . . . . .
C26 C 0.83792(12) 0.2998(2) 0.51787(18) 0.0318(8) Uani 1 1 d . . . . .
C27 C 0.88652(12) 0.2736(3) 0.5600(2) 0.0371(8) Uani 1 1 d . . . . .
H27 H 0.905839 0.299255 0.607485 0.044 Uiso 1 1 calc R U . . .
C28 C 0.90572(13) 0.2087(3) 0.5302(2) 0.0409(9) Uani 1 1 d . . . . .
H28 H 0.938877 0.189399 0.557841 0.049 Uiso 1 1 calc R U . . .
C29 C 0.87753(13) 0.1707(3) 0.4604(2) 0.0411(9) Uani 1 1 d . . . . .
H29 H 0.892038 0.127092 0.441221 0.049 Uiso 1 1 calc R U . . .
C30 C 0.82905(13) 0.1954(3) 0.4188(2) 0.0366(8) Uani 1 1 d . . . . .
H30 H 0.809737 0.168409 0.371755 0.044 Uiso 1 1 calc R U . . .
C31 C 0.80942(12) 0.2610(2) 0.44779(18) 0.0310(8) Uani 1 1 d . . . . .
C32 C 0.76077(12) 0.3037(2) 0.41936(18) 0.0298(7) Uani 1 1 d . . . . .
C33 C 0.72736(12) 0.5847(2) 0.39929(19) 0.0341(8) Uani 1 1 d . . . . .
C34 C 0.64640(15) 0.5365(3) 0.2223(2) 0.0499(10) Uani 1 1 d . . . . .
H34A H 0.612953 0.513141 0.192376 0.075 Uiso 1 1 calc R U . . .
H34B H 0.668599 0.482205 0.243296 0.075 Uiso 1 1 calc R U . . .
H34C H 0.656475 0.573855 0.191669 0.075 Uiso 1 1 calc R U . . .
C35 C 0.64823(13) 0.5987(3) 0.2833(2) 0.0429(9) Uani 1 1 d . . . . .
H35 H 0.635793 0.560340 0.311812 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6162(2) 0.6867(4) 0.2542(3) 0.0879(18) Uani 1 1 d . . . . .
H36A H 0.624146 0.719839 0.219560 0.132 Uiso 1 1 calc R U . . .
H36B H 0.622022 0.729359 0.294992 0.132 Uiso 1 1 calc R U . . .
H36C H 0.581681 0.667596 0.229418 0.132 Uiso 1 1 calc R U . . .
C37 C 0.72427(17) 0.6960(3) 0.3184(2) 0.0598(12) Uani 1 1 d . . . . .
H37 H 0.712161 0.734149 0.275545 0.072 Uiso 1 1 calc R U . . .
C38 C 0.76844(16) 0.7001(3) 0.3748(2) 0.0534(11) Uani 1 1 d . . . . .
H38 H 0.793944 0.742419 0.380501 0.064 Uiso 1 1 calc R U . . .
C39 C 0.8204(2) 0.6951(4) 0.5472(3) 0.0761(15) Uani 1 1 d . . . . .
H39A H 0.828710 0.753518 0.529544 0.114 Uiso 1 1 calc R U . . .
H39B H 0.846834 0.679351 0.595874 0.114 Uiso 1 1 calc R U . . .
H39C H 0.789943 0.704862 0.549890 0.114 Uiso 1 1 calc R U . . .
C40 C 0.81369(12) 0.6142(3) 0.4950(2) 0.0391(9) Uani 1 1 d . . . . .
H40 H 0.807211 0.554982 0.515961 0.047 Uiso 1 1 calc R U . . .
C41 C 0.85839(18) 0.5967(5) 0.4862(3) 0.0907(19) Uani 1 1 d . . . . .
H41A H 0.852289 0.543491 0.452379 0.136 Uiso 1 1 calc R U . . .
H41B H 0.886047 0.581153 0.533841 0.136 Uiso 1 1 calc R U . . .
H41C H 0.866044 0.654146 0.466615 0.136 Uiso 1 1 calc R U . . .
C42 C 0.9871(3) 0.4323(6) 0.4465(4) 0.101(2) Uani 1 1 d . U . . .
C43 C 0.9695(2) 0.4282(6) 0.4957(5) 0.106(2) Uani 1 1 d . U . . .
H43 H 0.948205 0.377993 0.493336 0.127 Uiso 1 1 calc R U . . .
C44 C 0.9822(3) 0.4944(7) 0.5465(4) 0.101(2) Uani 1 1 d . U . . .
H44 H 0.969318 0.490704 0.579944 0.121 Uiso 1 1 calc R U . . .
C45 C 0.9770(7) 0.3672(13) 0.3936(10) 0.153(7) Uani 0.5 1 d . U P . .
H45A H 1.007543 0.339994 0.398598 0.230 Uiso 0.5 1 calc R U P . .
H45B H 0.959151 0.397769 0.345596 0.230 Uiso 0.5 1 calc R U P . .
H45C H 0.956778 0.316333 0.397918 0.230 Uiso 0.5 1 calc R U P . .
C46 C 0.500000 0.0793(8) 0.250000 0.105(3) Uani 1 2 d DS TU P . .
H1 H 0.489(5) 0.136(5) 0.221(5) 0.12(5) Uiso 0.5 1 d D . P A -1
C47 C 0.4575(2) 0.0330(6) 0.2204(3) 0.0896(18) Uani 1 1 d . U . B -1
H47 H 0.427603 0.067448 0.199614 0.108 Uiso 1 1 calc R U . B -1
C48 C 0.4572(3) -0.0619(6) 0.2199(5) 0.113(2) Uani 1 1 d . U . B -1
H48 H 0.428428 -0.093195 0.214222 0.135 Uiso 1 1 calc R U . B -1
C49 C 0.4914(5) -0.1113(8) 0.2263(5) 0.076(3) Uani 0.5 1 d . U P B -1
C50 C 0.4837(6) -0.2152(11) 0.2063(10) 0.134(6) Uani 0.5 1 d . U P B -1
H50A H 0.481438 -0.224151 0.157869 0.201 Uiso 0.5 1 calc R U P B -1
H50B H 0.453344 -0.236961 0.205337 0.201 Uiso 0.5 1 calc R U P B -1
H50C H 0.511321 -0.252080 0.242554 0.201 Uiso 0.5 1 calc R U P B -1


_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 N1 2.089(3) . ?
Zn1 N3 2.084(3) . ?
Zn1 N5 2.081(3) . ?
Zn1 N7 2.082(3) . ?
Zn1 C33 2.094(4) . ?
N1 C1 1.368(4) . ?
N1 C8 1.369(4) . ?
C1 C2 1.460(5) . ?
C1 N8 1.337(4) . ?
N2 C8 1.326(4) . ?
N2 C9 1.334(5) . ?
C2 C3 1.393(5) . ?
C2 C7 1.395(5) . ?
N3 C9 1.371(4) . ?
N3 C16 1.370(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(5) . ?
N4 C16 1.325(4) . ?
N4 C17 1.338(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(5) . ?
N5 C17 1.364(4) . ?
N5 C24 1.367(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(5) . ?
N6 C24 1.334(4) . ?
N6 C25 1.340(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(5) . ?
N7 C25 1.365(4) . ?
N7 C32 1.375(4) . ?
C7 C8 1.465(5) . ?
N8 C32 1.324(4) . ?
N9 C33 1.365(5) . ?
N9 C35 1.468(5) . ?
N9 C37 1.374(5) . ?
C9 C10 1.457(5) . ?
N10 C33 1.362(4) . ?
N10 C38 1.376(5) . ?
N10 C40 1.470(5) . ?
C10 C11 1.390(5) . ?
C10 C15 1.400(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(5) . ?
C15 C16 1.455(5) . ?
C17 C18 1.454(5) . ?
C18 C19 1.399(5) . ?
C18 C23 1.396(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(5) . ?
C23 C24 1.462(5) . ?
C25 C26 1.458(5) . ?
C26 C27 1.388(5) . ?
C26 C31 1.407(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(5) . ?
C31 C32 1.463(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.515(6) . ?
C35 H35 1.0000 . ?
C35 C36 1.520(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.318(6) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.513(6) . ?
C40 H40 1.0000 . ?
C40 C41 1.499(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.365(10) . ?
C42 C44 1.362(10) 5_766 ?
C42 C45 1.346(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.317(11) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H1 0.96(2) . ?
C46 C47 1.330(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.332(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.218(13) . ?
C49 C50 1.503(17) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 C33 108.06(12) . . ?
N3 Zn1 N1 83.57(11) . . ?
N3 Zn1 C33 110.12(12) . . ?
N5 Zn1 N1 141.63(11) . . ?
N5 Zn1 N3 84.92(10) . . ?
N5 Zn1 N7 83.31(10) . . ?
N5 Zn1 C33 110.27(12) . . ?
N7 Zn1 N1 84.22(11) . . ?
N7 Zn1 N3 142.93(11) . . ?
N7 Zn1 C33 106.93(12) . . ?
C1 N1 Zn1 124.5(2) . . ?
C1 N1 C8 108.1(3) . . ?
C8 N1 Zn1 126.1(2) . . ?
N1 C1 C2 109.8(3) . . ?
N8 C1 N1 127.4(3) . . ?
N8 C1 C2 122.6(3) . . ?
C8 N2 C9 122.7(3) . . ?
C3 C2 C1 132.5(3) . . ?
C3 C2 C7 121.4(3) . . ?
C7 C2 C1 106.1(3) . . ?
C9 N3 Zn1 126.5(2) . . ?
C16 N3 Zn1 124.9(2) . . ?
C16 N3 C9 108.3(3) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 H3 121.6 . . ?
C16 N4 C17 123.5(3) . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.3(3) . . ?
C5 C4 H4 118.8 . . ?
C17 N5 Zn1 125.4(2) . . ?
C17 N5 C24 108.0(3) . . ?
C24 N5 Zn1 125.6(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C24 N6 C25 122.7(3) . . ?
C5 C6 H6 121.5 . . ?
C5 C6 C7 117.0(3) . . ?
C7 C6 H6 121.5 . . ?
C25 N7 Zn1 125.5(2) . . ?
C25 N7 C32 108.2(3) . . ?
C32 N7 Zn1 123.8(2) . . ?
C2 C7 C8 106.5(3) . . ?
C6 C7 C2 121.4(3) . . ?
C6 C7 C8 132.1(3) . . ?
C32 N8 C1 123.2(3) . . ?
N1 C8 C7 109.4(3) . . ?
N2 C8 N1 128.3(3) . . ?
N2 C8 C7 122.3(3) . . ?
C33 N9 C35 124.3(3) . . ?
C33 N9 C37 111.2(3) . . ?
C37 N9 C35 124.5(3) . . ?
N2 C9 N3 127.7(3) . . ?
N2 C9 C10 122.7(3) . . ?
N3 C9 C10 109.4(3) . . ?
C33 N10 C38 111.3(3) . . ?
C33 N10 C40 124.2(3) . . ?
C38 N10 C40 124.5(3) . . ?
C11 C10 C9 132.9(3) . . ?
C11 C10 C15 120.7(3) . . ?
C15 C10 C9 106.3(3) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 C10 117.1(4) . . ?
C12 C11 H11 121.4 . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.2(4) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 121.3 . . ?
C13 C14 C15 117.5(4) . . ?
C15 C14 H14 121.3 . . ?
C10 C15 C16 106.5(3) . . ?
C14 C15 C10 121.4(3) . . ?
C14 C15 C16 132.0(3) . . ?
N3 C16 C15 109.4(3) . . ?
N4 C16 N3 128.3(3) . . ?
N4 C16 C15 122.1(3) . . ?
N4 C17 N5 127.8(3) . . ?
N4 C17 C18 122.2(3) . . ?
N5 C17 C18 110.0(3) . . ?
C19 C18 C17 132.7(3) . . ?
C23 C18 C17 106.3(3) . . ?
C23 C18 C19 121.0(3) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.7(3) . . ?
C20 C19 H19 121.2 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 121.3 . . ?
C23 C22 C21 117.5(3) . . ?
C23 C22 H22 121.3 . . ?
C18 C23 C24 106.0(3) . . ?
C22 C23 C18 121.0(3) . . ?
C22 C23 C24 132.9(3) . . ?
N5 C24 C23 109.6(3) . . ?
N6 C24 N5 127.8(3) . . ?
N6 C24 C23 122.6(3) . . ?
N6 C25 N7 127.1(3) . . ?
N6 C25 C26 122.6(3) . . ?
N7 C25 C26 110.3(3) . . ?
C27 C26 C25 133.3(3) . . ?
C27 C26 C31 121.0(3) . . ?
C31 C26 C25 105.8(3) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 C26 117.5(3) . . ?
C28 C27 H27 121.3 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(3) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.8(3) . . ?
C31 C30 H30 121.1 . . ?
C26 C31 C32 106.5(3) . . ?
C30 C31 C26 121.0(3) . . ?
C30 C31 C32 132.5(3) . . ?
N7 C32 C31 109.2(3) . . ?
N8 C32 N7 128.3(3) . . ?
N8 C32 C31 122.4(3) . . ?
N9 C33 Zn1 127.1(2) . . ?
N10 C33 Zn1 129.9(2) . . ?
N10 C33 N9 103.0(3) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
N9 C35 C34 110.1(3) . . ?
N9 C35 H35 108.0 . . ?
N9 C35 C36 110.4(3) . . ?
C34 C35 H35 108.0 . . ?
C34 C35 C36 112.1(4) . . ?
C36 C35 H35 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9 C37 H37 126.3 . . ?
C38 C37 N9 107.3(3) . . ?
C38 C37 H37 126.3 . . ?
N10 C38 H38 126.4 . . ?
C37 C38 N10 107.2(3) . . ?
C37 C38 H38 126.4 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
N10 C40 C39 110.3(3) . . ?
N10 C40 H40 107.6 . . ?
N10 C40 C41 110.9(3) . . ?
C39 C40 H40 107.6 . . ?
C41 C40 C39 112.7(4) . . ?
C41 C40 H40 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 C43 117.1(7) 5_766 . ?
C45 C42 C43 123.9(14) . . ?
C45 C42 C44 118.9(13) . 5_766 ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.5(7) . . ?
C44 C43 H43 120.2 . . ?
C42 C44 H44 118.3 5_766 . ?
C43 C44 C42 123.3(7) . 5_766 ?
C43 C44 H44 118.3 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H1 98(8) . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(7) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 117.8 . . ?
C49 C48 C47 124.4(8) . . ?
C49 C48 H48 117.8 . . ?
C48 C49 C50 120.4(11) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_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_cu_SK_FePc_NHC_GB_Tol_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2332471'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;Crystallographer at University of Calgary
Canada
;
_audit_update_record             
;
2024-02-12 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H48 Fe N12, 3(C7 H8)'
_chemical_formula_sum            'C71 H72 Fe N12'
_chemical_formula_weight         1149.25
_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'
Fe Fe -1.1336 3.1974 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.3865(15)
_cell_length_b                   19.1511(16)
_cell_length_c                   19.3050(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.504(5)
_cell_angle_gamma                90
_cell_volume                     6058.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      63.50
_cell_measurement_theta_min      4.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.4405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1646 before and 0.1157 after correction.
The Ratio of minimum to maximum transmission is 0.5854.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            99114
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        65.574
_diffrn_reflns_theta_max         65.574
_diffrn_reflns_theta_min         3.250
_diffrn_ambient_temperature      190.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                8038
_reflns_number_total             10054
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         10054
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0723
_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)+(0.1195P)²+1.5375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1956
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C64:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim
C73 \\sim C74 \\sim C75 \\sim C76: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C64) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Others
 Sof(C67)=Sof(H67)=Sof(C69)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72)=Sof(C73)=
 Sof(H73)=Sof(C74)=Sof(H74)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=1-FVAR(1)
 Sof(C76)=Sof(C75)=Sof(H75)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C68)=
 Sof(H68)=Sof(C70)=Sof(H70)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C36(H36), C39(H39), C45(H45), C48(H48)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30),
  C34(H34), C35(H35), C43(H43), C44(H44), C51(H51), C52(H52), C53(H53),
 C55(H55), C56(H56), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C75(H75),
  C65(H65), C66(H66), C68(H68), C70(H70), C67(H67), C71(H71), C72(H72),
 C73(H73), C74(H74)
4.c Fitted hexagon refined as free rotating group:
 C76(C75,C65,C66,C68,C70), C67(C69,C71,C72,C73,C74)
4.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C57(H57A,H57B,H57C), C64(H64A,H64B,H64C), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.17194(3) 0.59754(2) 0.32514(2) 0.03496(18) Uani 1 1 d . . . . .
N1 N 0.15251(15) 0.58940(12) 0.22777(13) 0.0380(6) Uani 1 1 d . . . . .
C1 C 0.17813(18) 0.53560(15) 0.18598(15) 0.0385(7) Uani 1 1 d . . . . .
N2 N 0.06540(16) 0.68992(13) 0.20892(13) 0.0408(6) Uani 1 1 d . . . . .
C2 C 0.14649(19) 0.54636(16) 0.11554(15) 0.0418(7) Uani 1 1 d . . . . .
N3 N 0.08716(15) 0.66532(12) 0.33115(12) 0.0374(5) Uani 1 1 d . . . . .
C3 C 0.1504(2) 0.50635(18) 0.05534(16) 0.0502(8) Uani 1 1 d . . . . .
H3 H 0.181330 0.464436 0.053891 0.060 Uiso 1 1 calc R U . . .
N4 N 0.07427(15) 0.67450(13) 0.45596(13) 0.0410(6) Uani 1 1 d . . . . .
C4 C 0.1078(2) 0.5297(2) -0.00201(18) 0.0582(9) Uani 1 1 d . . . . .
H4 H 0.108235 0.502677 -0.043261 0.070 Uiso 1 1 calc R U . . .
N5 N 0.19283(15) 0.60764(12) 0.42232(13) 0.0367(6) Uani 1 1 d . . . . .
C5 C 0.0638(2) 0.5924(2) -0.00084(18) 0.0566(9) Uani 1 1 d . . . . .
H5 H 0.034544 0.606723 -0.041071 0.068 Uiso 1 1 calc R U . . .
N6 N 0.31968(16) 0.54323(13) 0.43182(13) 0.0432(6) Uani 1 1 d . . . . .
C6 C 0.0623(2) 0.63369(18) 0.05768(16) 0.0471(8) Uani 1 1 d . . . . .
H6 H 0.033963 0.676971 0.058021 0.056 Uiso 1 1 calc R U . . .
N7 N 0.25515(15) 0.52864(13) 0.31910(12) 0.0381(6) Uani 1 1 d . . . . .
C7 C 0.10366(19) 0.60965(17) 0.11612(16) 0.0417(7) Uani 1 1 d . . . . .
N8 N 0.22810(15) 0.48395(13) 0.20354(12) 0.0395(6) Uani 1 1 d . . . . .
C8 C 0.10784(19) 0.63525(15) 0.18752(15) 0.0392(7) Uani 1 1 d . . . . .
N9 N 0.32577(16) 0.67739(13) 0.26049(13) 0.0443(6) Uani 1 1 d . . . . .
C9 C 0.05304(19) 0.70106(16) 0.27627(16) 0.0413(7) Uani 1 1 d . . . . .
N10 N 0.27231(16) 0.74112(13) 0.33883(13) 0.0431(6) Uani 1 1 d . . . . .
C10 C -0.00886(19) 0.74914(16) 0.30195(17) 0.0438(7) Uani 1 1 d . . . . .
N11 N 0.08919(16) 0.46081(13) 0.39179(13) 0.0420(6) Uani 1 1 d . . . . .
C11 C -0.0583(2) 0.79741(17) 0.2686(2) 0.0544(9) Uani 1 1 d . . . . .
H11 H -0.054362 0.805325 0.220175 0.065 Uiso 1 1 calc R U . . .
N12 N 0.00951(16) 0.50401(13) 0.31556(13) 0.0423(6) Uani 1 1 d . . . . .
C12 C -0.1135(3) 0.8335(2) 0.3083(2) 0.0654(10) Uani 1 1 d . . . . .
H12 H -0.147487 0.867701 0.287093 0.078 Uiso 1 1 calc R U . . .
C13 C -0.1205(3) 0.8208(2) 0.3793(2) 0.0702(12) Uani 1 1 d . . . . .
H13 H -0.160714 0.845275 0.404775 0.084 Uiso 1 1 calc R U . . .
C14 C -0.0705(2) 0.77359(19) 0.4136(2) 0.0571(9) Uani 1 1 d . . . . .
H14 H -0.074901 0.765939 0.462097 0.069 Uiso 1 1 calc R U . . .
C15 C -0.01352(19) 0.73778(16) 0.37381(17) 0.0441(7) Uani 1 1 d . . . . .
C16 C 0.04984(18) 0.68732(15) 0.39103(16) 0.0395(7) Uani 1 1 d . . . . .
C17 C 0.14438(19) 0.64162(15) 0.46912(15) 0.0383(7) Uani 1 1 d . . . . .
C18 C 0.18463(19) 0.64356(15) 0.53674(14) 0.0392(7) Uani 1 1 d . . . . .
C19 C 0.1659(2) 0.67555(16) 0.59866(16) 0.0457(7) Uani 1 1 d . . . . .
H19 H 0.116251 0.700508 0.603998 0.055 Uiso 1 1 calc R U . . .
C20 C 0.2216(2) 0.67022(18) 0.65286(17) 0.0530(8) Uani 1 1 d . . . . .
H20 H 0.209858 0.691893 0.695893 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2939(2) 0.63404(19) 0.64552(17) 0.0566(9) Uani 1 1 d . . . . .
H21 H 0.330423 0.630704 0.683872 0.068 Uiso 1 1 calc R U . . .
C22 C 0.3145(2) 0.60228(17) 0.58307(18) 0.0500(8) Uani 1 1 d . . . . .
H22 H 0.364248 0.577338 0.578284 0.060 Uiso 1 1 calc R U . . .
C23 C 0.2596(2) 0.60843(16) 0.52802(16) 0.0417(7) Uani 1 1 d . . . . .
C24 C 0.26184(19) 0.58555(16) 0.45650(16) 0.0402(7) Uani 1 1 d . . . . .
C25 C 0.31310(19) 0.51431(16) 0.36940(16) 0.0418(7) Uani 1 1 d . . . . .
C26 C 0.36403(19) 0.45638(16) 0.34590(16) 0.0442(7) Uani 1 1 d . . . . .
C27 C 0.4295(2) 0.4213(2) 0.3759(2) 0.0582(9) Uani 1 1 d . . . . .
H27 H 0.450913 0.434957 0.419695 0.070 Uiso 1 1 calc R U . . .
C28 C 0.4623(2) 0.3658(2) 0.3399(2) 0.0670(11) Uani 1 1 d . . . . .
H28 H 0.507079 0.340925 0.359525 0.080 Uiso 1 1 calc R U . . .
C29 C 0.4314(2) 0.3456(2) 0.2757(2) 0.0669(10) Uani 1 1 d . . . . .
H29 H 0.455462 0.307224 0.252207 0.080 Uiso 1 1 calc R U . . .
C30 C 0.3665(2) 0.38017(18) 0.24535(19) 0.0534(8) Uani 1 1 d . . . . .
H30 H 0.345732 0.366590 0.201259 0.064 Uiso 1 1 calc R U . . .
C31 C 0.33250(19) 0.43545(16) 0.28145(16) 0.0426(7) Uani 1 1 d . . . . .
C32 C 0.26552(18) 0.48269(15) 0.26479(16) 0.0390(7) Uani 1 1 d . . . . .
C33 C 0.26131(19) 0.67815(16) 0.30565(15) 0.0398(7) Uani 1 1 d . . . . .
C34 C 0.3400(2) 0.77678(19) 0.31461(18) 0.0538(9) Uani 1 1 d . . . . .
H34 H 0.359060 0.821082 0.329827 0.065 Uiso 1 1 calc R U . . .
C35 C 0.3727(2) 0.73699(19) 0.26608(19) 0.0534(9) Uani 1 1 d . . . . .
H35 H 0.419951 0.747561 0.239893 0.064 Uiso 1 1 calc R U . . .
C36 C 0.2187(2) 0.77562(16) 0.38872(16) 0.0468(8) Uani 1 1 d . . . . .
H36 H 0.173926 0.742393 0.400708 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2646(3) 0.7941(2) 0.45523(19) 0.0627(10) Uani 1 1 d . . . . .
H37A H 0.290694 0.752037 0.474110 0.094 Uiso 1 1 calc R U . . .
H37B H 0.226277 0.812869 0.489143 0.094 Uiso 1 1 calc R U . . .
H37C H 0.306427 0.829147 0.445209 0.094 Uiso 1 1 calc R U . . .
C38 C 0.1803(2) 0.83976(18) 0.35511(19) 0.0574(9) Uani 1 1 d . . . . .
H38A H 0.223105 0.873426 0.343569 0.086 Uiso 1 1 calc R U . . .
H38B H 0.141884 0.861252 0.387388 0.086 Uiso 1 1 calc R U . . .
H38C H 0.151135 0.825886 0.312761 0.086 Uiso 1 1 calc R U . . .
C39 C 0.3456(2) 0.62536(19) 0.20710(19) 0.0527(8) Uani 1 1 d . . . . .
H39 H 0.306115 0.585839 0.211476 0.063 Uiso 1 1 calc R U . . .
C40 C 0.4302(3) 0.5967(2) 0.2194(3) 0.0776(13) Uani 1 1 d . . . . .
H40A H 0.439965 0.557789 0.187593 0.116 Uiso 1 1 calc R U . . .
H40B H 0.435054 0.580195 0.267309 0.116 Uiso 1 1 calc R U . . .
H40C H 0.470516 0.633543 0.211315 0.116 Uiso 1 1 calc R U . . .
C41 C 0.3348(3) 0.6568(2) 0.13522(19) 0.0667(10) Uani 1 1 d . . . . .
H41A H 0.342607 0.620463 0.100180 0.100 Uiso 1 1 calc R U . . .
H41B H 0.375055 0.693987 0.128590 0.100 Uiso 1 1 calc R U . . .
H41C H 0.279669 0.676254 0.130612 0.100 Uiso 1 1 calc R U . . .
C42 C 0.08444(19) 0.51552(16) 0.34541(15) 0.0400(7) Uani 1 1 d . . . . .
C43 C 0.0211(2) 0.41954(18) 0.38987(18) 0.0510(8) Uani 1 1 d . . . . .
H43 H 0.011357 0.379301 0.417372 0.061 Uiso 1 1 calc R U . . .
C44 C -0.0285(2) 0.44613(18) 0.34266(18) 0.0516(8) Uani 1 1 d . . . . .
H44 H -0.080732 0.428640 0.329748 0.062 Uiso 1 1 calc R U . . .
C45 C 0.1554(2) 0.44366(17) 0.44086(16) 0.0453(7) Uani 1 1 d . . . . .
H45 H 0.199943 0.478725 0.434611 0.054 Uiso 1 1 calc R U . . .
C46 C 0.1903(3) 0.3715(2) 0.4247(2) 0.0671(11) Uani 1 1 d . . . . .
H46A H 0.206271 0.369543 0.375912 0.101 Uiso 1 1 calc R U . . .
H46B H 0.148859 0.335769 0.433575 0.101 Uiso 1 1 calc R U . . .
H46C H 0.238229 0.362809 0.454199 0.101 Uiso 1 1 calc R U . . .
C47 C 0.1251(3) 0.4496(2) 0.51476(19) 0.0664(10) Uani 1 1 d . . . . .
H47A H 0.100554 0.495726 0.521658 0.100 Uiso 1 1 calc R U . . .
H47B H 0.171094 0.443650 0.547048 0.100 Uiso 1 1 calc R U . . .
H47C H 0.084250 0.413354 0.523266 0.100 Uiso 1 1 calc R U . . .
C48 C -0.0333(2) 0.54616(18) 0.26275(16) 0.0462(8) Uani 1 1 d . . . . .
H48 H 0.003488 0.585505 0.249477 0.055 Uiso 1 1 calc R U . . .
C49 C -0.0509(3) 0.5032(2) 0.19777(19) 0.0633(10) Uani 1 1 d . . . . .
H49A H -0.076139 0.533115 0.162409 0.095 Uiso 1 1 calc R U . . .
H49B H -0.088048 0.464887 0.209103 0.095 Uiso 1 1 calc R U . . .
H49C H 0.000330 0.484062 0.180047 0.095 Uiso 1 1 calc R U . . .
C50 C -0.1100(2) 0.5775(2) 0.2935(2) 0.0591(9) Uani 1 1 d . . . . .
H50A H -0.136894 0.607408 0.258944 0.089 Uiso 1 1 calc R U . . .
H50B H -0.095474 0.605451 0.334301 0.089 Uiso 1 1 calc R U . . .
H50C H -0.147265 0.539987 0.307044 0.089 Uiso 1 1 calc R U . . .
C51 C 0.5663(5) 0.4390(4) 0.0406(5) 0.127(2) Uani 1 1 d . U . . .
H51 H 0.542114 0.421190 -0.000702 0.152 Uiso 1 1 calc R U . . .
C52 C 0.5279(4) 0.4307(3) 0.1025(5) 0.118(2) Uani 1 1 d . U . . .
H52 H 0.476561 0.407637 0.103385 0.141 Uiso 1 1 calc R U . . .
C53 C 0.5613(4) 0.4549(3) 0.1636(4) 0.1009(17) Uani 1 1 d . U . . .
H53 H 0.533665 0.447605 0.206085 0.121 Uiso 1 1 calc R U . . .
C54 C 0.6351(4) 0.4899(3) 0.1631(5) 0.116(2) Uani 1 1 d . U . . .
C55 C 0.6729(4) 0.4953(3) 0.0978(5) 0.117(2) Uani 1 1 d . U . . .
H55 H 0.725333 0.516227 0.095989 0.140 Uiso 1 1 calc R U . . .
C56 C 0.6393(5) 0.4726(4) 0.0380(5) 0.134(2) Uani 1 1 d . U . . .
H56 H 0.665917 0.479862 -0.004893 0.161 Uiso 1 1 calc R U . . .
C57 C 0.6692(6) 0.5184(5) 0.2262(6) 0.174(4) Uani 1 1 d . U . . .
H57A H 0.676766 0.568823 0.220947 0.261 Uiso 1 1 calc R U . . .
H57B H 0.721955 0.496239 0.235985 0.261 Uiso 1 1 calc R U . . .
H57C H 0.631882 0.509320 0.264613 0.261 Uiso 1 1 calc R U . . .
C58 C 0.1540(3) 0.1848(2) 0.3684(2) 0.0727(11) Uani 1 1 d . . . . .
H58 H 0.098510 0.185413 0.353719 0.087 Uiso 1 1 calc R U . . .
C59 C 0.2135(3) 0.2095(3) 0.3254(3) 0.0830(13) Uani 1 1 d . . . . .
H59 H 0.199283 0.226998 0.280876 0.100 Uiso 1 1 calc R U . . .
C60 C 0.2930(3) 0.2089(3) 0.3466(3) 0.0836(13) Uani 1 1 d . . . . .
H60 H 0.333698 0.226186 0.316271 0.100 Uiso 1 1 calc R U . . .
C61 C 0.3160(3) 0.1840(3) 0.4104(3) 0.0886(14) Uani 1 1 d . . . . .
C62 C 0.2548(3) 0.1599(3) 0.4538(3) 0.0859(14) Uani 1 1 d . . . . .
H62 H 0.268789 0.143701 0.498818 0.103 Uiso 1 1 calc R U . . .
C63 C 0.1746(3) 0.1592(2) 0.4329(2) 0.0738(11) Uani 1 1 d . . . . .
H63 H 0.133718 0.141196 0.462543 0.089 Uiso 1 1 calc R U . . .
C64 C 0.4053(4) 0.1802(5) 0.4325(4) 0.143(3) Uani 1 1 d . U . . .
H64A H 0.409905 0.154757 0.476407 0.215 Uiso 1 1 calc R U . . .
H64B H 0.426887 0.227512 0.438390 0.215 Uiso 1 1 calc R U . . .
H64C H 0.436518 0.155710 0.396851 0.215 Uiso 1 1 calc R U . . .
C76 C 0.4566(4) 0.3281(4) 0.5828(4) 0.089(3) Uani 0.547(10) 1 d G U P A 1
C75 C 0.4136(4) 0.2727(3) 0.6113(5) 0.087(3) Uani 0.547(10) 1 d G U P A 1
H75 H 0.438819 0.228214 0.615839 0.104 Uiso 0.547(10) 1 calc R U P A 1
C65 C 0.3338(4) 0.2823(4) 0.6331(5) 0.113(4) Uani 0.547(10) 1 d G U P A 1
H65 H 0.304472 0.244462 0.652639 0.136 Uiso 0.547(10) 1 calc R U P A 1
C66 C 0.2970(4) 0.3474(5) 0.6265(5) 0.126(5) Uani 0.547(10) 1 d G U P A 1
H66 H 0.242472 0.353997 0.641431 0.151 Uiso 0.547(10) 1 calc R U P A 1
C68 C 0.3400(6) 0.4028(4) 0.5980(6) 0.123(4) Uani 0.547(10) 1 d G U P A 1
H68 H 0.314819 0.447285 0.593423 0.147 Uiso 0.547(10) 1 calc R U P A 1
C70 C 0.4198(6) 0.3932(3) 0.5761(5) 0.127(5) Uani 0.547(10) 1 d G U P A 1
H70 H 0.449167 0.431039 0.556623 0.152 Uiso 0.547(10) 1 calc R U P A 1
C67 C 0.4085(8) 0.2666(4) 0.5955(7) 0.143(7) Uani 0.453(10) 1 d G U P A 2
H67 H 0.385888 0.221460 0.602195 0.171 Uiso 0.453(10) 1 calc R U P A 2
C69 C 0.3605(5) 0.3256(6) 0.6052(6) 0.092(3) Uani 0.453(10) 1 d G U P A 2
C71 C 0.3935(7) 0.3917(5) 0.5955(6) 0.122(5) Uani 0.453(10) 1 d G U P A 2
H71 H 0.360731 0.431995 0.602115 0.147 Uiso 0.453(10) 1 calc R U P A 2
C72 C 0.4746(8) 0.3988(6) 0.5760(7) 0.112(5) Uani 0.453(10) 1 d G U P A 2
H72 H 0.497167 0.443948 0.569357 0.134 Uiso 0.453(10) 1 calc R U P A 2
C73 C 0.5226(6) 0.3398(8) 0.5663(8) 0.149(9) Uani 0.453(10) 1 d G U P A 2
H73 H 0.577964 0.344657 0.553017 0.179 Uiso 0.453(10) 1 calc R U P A 2
C74 C 0.4895(7) 0.2737(6) 0.5761(9) 0.153(6) Uani 0.453(10) 1 d G U P A 2
H74 H 0.522326 0.233413 0.569436 0.183 Uiso 0.453(10) 1 calc R U P A 2
C77 C 0.5381(11) 0.3140(14) 0.5571(11) 0.164(8) Uani 0.547(10) 1 d . . P A 1
H77A H 0.534400 0.283606 0.516396 0.246 Uiso 0.547(10) 1 calc R U P A 1
H77B H 0.570439 0.290899 0.593371 0.246 Uiso 0.547(10) 1 calc R U P A 1
H77C H 0.564360 0.358084 0.544303 0.246 Uiso 0.547(10) 1 calc R U P A 1
C78 C 0.2773(12) 0.3048(12) 0.6273(14) 0.158(8) Uani 0.453(10) 1 d . . P A 2
H78A H 0.259585 0.263847 0.600725 0.237 Uiso 0.453(10) 1 calc R U P A 2
H78B H 0.239331 0.343472 0.618931 0.237 Uiso 0.453(10) 1 calc R U P A 2
H78C H 0.278234 0.293385 0.676777 0.237 Uiso 0.453(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.910(3) . ?
Fe1 N3 1.905(2) . ?
Fe1 N5 1.914(2) . ?
Fe1 N7 1.902(2) . ?
Fe1 C33 2.163(3) . ?
Fe1 C42 2.165(3) . ?
N1 C1 1.376(4) . ?
N1 C8 1.379(4) . ?
C1 C2 1.466(4) . ?
C1 N8 1.326(4) . ?
N2 C8 1.325(4) . ?
N2 C9 1.335(4) . ?
C2 C3 1.394(4) . ?
C2 C7 1.401(5) . ?
N3 C9 1.376(4) . ?
N3 C16 1.378(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
N4 C16 1.335(4) . ?
N4 C17 1.333(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(6) . ?
N5 C17 1.372(4) . ?
N5 C24 1.371(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(5) . ?
N6 C24 1.338(4) . ?
N6 C25 1.330(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(4) . ?
N7 C25 1.380(4) . ?
N7 C32 1.381(4) . ?
C7 C8 1.464(4) . ?
N8 C32 1.327(4) . ?
N9 C33 1.376(4) . ?
N9 C35 1.380(4) . ?
N9 C39 1.472(4) . ?
C9 C10 1.460(4) . ?
N10 C33 1.377(4) . ?
N10 C34 1.387(4) . ?
N10 C36 1.466(4) . ?
C10 C11 1.385(5) . ?
C10 C15 1.407(5) . ?
N11 C42 1.380(4) . ?
N11 C43 1.368(4) . ?
N11 C45 1.471(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(5) . ?
N12 C42 1.370(4) . ?
N12 C44 1.377(4) . ?
N12 C48 1.473(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(5) . ?
C15 C16 1.455(4) . ?
C17 C18 1.458(4) . ?
C18 C19 1.380(4) . ?
C18 C23 1.412(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(4) . ?
C23 C24 1.449(4) . ?
C25 C26 1.463(4) . ?
C26 C27 1.388(5) . ?
C26 C31 1.402(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(5) . ?
C31 C32 1.456(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.325(5) . ?
C35 H35 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.524(5) . ?
C36 C38 1.523(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.507(6) . ?
C39 C41 1.522(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.318(5) . ?
C44 H44 0.9500 . ?
C45 H45 1.0000 . ?
C45 C46 1.530(5) . ?
C45 C47 1.519(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.525(5) . ?
C48 C50 1.519(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.365(10) . ?
C51 C56 1.359(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(8) . ?
C54 C55 1.412(10) . ?
C54 C57 1.443(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.347(11) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.369(7) . ?
C58 C63 1.378(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.363(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.370(7) . ?
C61 C62 1.391(7) . ?
C61 C64 1.522(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.371(7) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C76 C75 1.3900 . ?
C76 C70 1.3900 . ?
C76 C77 1.45(2) . ?
C75 H75 0.9500 . ?
C75 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C70 1.3900 . ?
C70 H70 0.9500 . ?
C67 H67 0.9500 . ?
C67 C69 1.3900 . ?
C67 C74 1.3900 . ?
C69 C71 1.3900 . ?
C69 C78 1.49(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N5 178.66(10) . . ?
N1 Fe1 C33 89.67(11) . . ?
N1 Fe1 C42 90.79(11) . . ?
N3 Fe1 N1 90.01(10) . . ?
N3 Fe1 N5 89.76(10) . . ?
N3 Fe1 C33 91.12(11) . . ?
N3 Fe1 C42 89.94(11) . . ?
N5 Fe1 C33 89.02(11) . . ?
N5 Fe1 C42 90.53(11) . . ?
N7 Fe1 N1 89.79(10) . . ?
N7 Fe1 N3 179.00(10) . . ?
N7 Fe1 N5 90.46(10) . . ?
N7 Fe1 C33 89.86(11) . . ?
N7 Fe1 C42 89.08(11) . . ?
C33 Fe1 C42 178.85(11) . . ?
C1 N1 Fe1 126.07(19) . . ?
C1 N1 C8 108.0(2) . . ?
C8 N1 Fe1 125.9(2) . . ?
N1 C1 C2 109.4(3) . . ?
N8 C1 N1 126.8(3) . . ?
N8 C1 C2 123.7(3) . . ?
C8 N2 C9 121.0(3) . . ?
C3 C2 C1 132.7(3) . . ?
C3 C2 C7 120.6(3) . . ?
C7 C2 C1 106.7(3) . . ?
C9 N3 Fe1 125.7(2) . . ?
C9 N3 C16 108.3(2) . . ?
C16 N3 Fe1 126.04(19) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 C2 117.7(3) . . ?
C4 C3 H3 121.2 . . ?
C17 N4 C16 121.1(3) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
C17 N5 Fe1 126.4(2) . . ?
C24 N5 Fe1 125.5(2) . . ?
C24 N5 C17 108.0(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C25 N6 C24 121.5(3) . . ?
C5 C6 H6 121.2 . . ?
C5 C6 C7 117.5(3) . . ?
C7 C6 H6 121.2 . . ?
C25 N7 Fe1 125.8(2) . . ?
C25 N7 C32 108.6(2) . . ?
C32 N7 Fe1 125.6(2) . . ?
C2 C7 C8 106.1(3) . . ?
C6 C7 C2 121.4(3) . . ?
C6 C7 C8 132.2(3) . . ?
C1 N8 C32 121.4(3) . . ?
N1 C8 C7 109.7(3) . . ?
N2 C8 N1 127.2(3) . . ?
N2 C8 C7 122.5(3) . . ?
C33 N9 C35 111.9(3) . . ?
C33 N9 C39 128.8(3) . . ?
C35 N9 C39 119.2(3) . . ?
N2 C9 N3 127.3(3) . . ?
N2 C9 C10 122.9(3) . . ?
N3 C9 C10 109.3(3) . . ?
C33 N10 C34 112.1(3) . . ?
C33 N10 C36 128.6(3) . . ?
C34 N10 C36 119.0(3) . . ?
C11 C10 C9 132.0(3) . . ?
C11 C10 C15 121.7(3) . . ?
C15 C10 C9 106.3(3) . . ?
C42 N11 C45 128.6(3) . . ?
C43 N11 C42 112.3(3) . . ?
C43 N11 C45 119.0(3) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 C10 117.5(3) . . ?
C12 C11 H11 121.3 . . ?
C42 N12 C44 112.1(3) . . ?
C42 N12 C48 128.5(3) . . ?
C44 N12 C48 119.3(3) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.1(4) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 121.5 . . ?
C13 C14 C15 116.9(4) . . ?
C15 C14 H14 121.5 . . ?
C10 C15 C16 106.4(3) . . ?
C14 C15 C10 120.7(3) . . ?
C14 C15 C16 132.9(3) . . ?
N3 C16 C15 109.4(3) . . ?
N4 C16 N3 126.8(3) . . ?
N4 C16 C15 123.0(3) . . ?
N4 C17 N5 127.0(3) . . ?
N4 C17 C18 122.8(3) . . ?
N5 C17 C18 110.0(3) . . ?
C19 C18 C17 133.2(3) . . ?
C19 C18 C23 121.0(3) . . ?
C23 C18 C17 105.6(3) . . ?
C18 C19 H19 121.0 . . ?
C18 C19 C20 118.1(3) . . ?
C20 C19 H19 121.0 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.5(3) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 121.2 . . ?
C23 C22 C21 117.6(3) . . ?
C23 C22 H22 121.2 . . ?
C18 C23 C24 106.7(3) . . ?
C22 C23 C18 120.4(3) . . ?
C22 C23 C24 132.9(3) . . ?
N5 C24 C23 109.7(3) . . ?
N6 C24 N5 126.8(3) . . ?
N6 C24 C23 123.1(3) . . ?
N6 C25 N7 127.2(3) . . ?
N6 C25 C26 123.7(3) . . ?
N7 C25 C26 108.9(3) . . ?
C27 C26 C25 132.8(3) . . ?
C27 C26 C31 120.6(3) . . ?
C31 C26 C25 106.6(3) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.8(4) . . ?
C28 C27 H27 121.1 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.7(3) . . ?
C31 C30 H30 121.1 . . ?
C26 C31 C32 106.8(3) . . ?
C30 C31 C26 121.2(3) . . ?
C30 C31 C32 131.9(3) . . ?
N7 C32 C31 109.0(3) . . ?
N8 C32 N7 127.3(3) . . ?
N8 C32 C31 123.3(3) . . ?
N9 C33 Fe1 128.9(2) . . ?
N9 C33 N10 101.9(3) . . ?
N10 C33 Fe1 129.1(2) . . ?
N10 C34 H34 126.7 . . ?
C35 C34 N10 106.6(3) . . ?
C35 C34 H34 126.7 . . ?
N9 C35 H35 126.2 . . ?
C34 C35 N9 107.6(3) . . ?
C34 C35 H35 126.2 . . ?
N10 C36 H36 108.1 . . ?
N10 C36 C37 111.3(3) . . ?
N10 C36 C38 109.4(3) . . ?
C37 C36 H36 108.1 . . ?
C38 C36 H36 108.1 . . ?
C38 C36 C37 111.8(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N9 C39 H39 107.8 . . ?
N9 C39 C40 110.2(3) . . ?
N9 C39 C41 110.2(3) . . ?
C40 C39 H39 107.8 . . ?
C40 C39 C41 112.8(3) . . ?
C41 C39 H39 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N11 C42 Fe1 129.4(2) . . ?
N12 C42 Fe1 129.3(2) . . ?
N12 C42 N11 101.3(3) . . ?
N11 C43 H43 126.5 . . ?
C44 C43 N11 107.1(3) . . ?
C44 C43 H43 126.5 . . ?
N12 C44 H44 126.4 . . ?
C43 C44 N12 107.2(3) . . ?
C43 C44 H44 126.4 . . ?
N11 C45 H45 107.9 . . ?
N11 C45 C46 110.2(3) . . ?
N11 C45 C47 110.1(3) . . ?
C46 C45 H45 107.9 . . ?
C47 C45 H45 107.9 . . ?
C47 C45 C46 112.7(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N12 C48 H48 107.8 . . ?
N12 C48 C49 111.0(3) . . ?
N12 C48 C50 109.7(3) . . ?
C49 C48 H48 107.8 . . ?
C50 C48 H48 107.8 . . ?
C50 C48 C49 112.6(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51 120.0 . . ?
C56 C51 H51 120.0 . . ?
C56 C51 C52 120.0(8) . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.9(7) . . ?
C53 C52 H52 119.1 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(7) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C55 115.6(7) . . ?
C53 C54 C57 120.5(9) . . ?
C55 C54 C57 123.9(8) . . ?
C54 C55 H55 117.9 . . ?
C56 C55 C54 124.2(7) . . ?
C56 C55 H55 117.9 . . ?
C51 C56 H56 120.8 . . ?
C55 C56 C51 118.3(8) . . ?
C55 C56 H56 120.8 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 H58 120.0 . . ?
C59 C58 C63 120.0(5) . . ?
C63 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0(5) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 119.1 . . ?
C59 C60 C61 121.8(5) . . ?
C61 C60 H60 119.1 . . ?
C60 C61 C62 117.6(5) . . ?
C60 C61 C64 121.6(5) . . ?
C62 C61 C64 120.8(5) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.4(5) . . ?
C63 C62 H62 119.3 . . ?
C58 C63 H63 120.4 . . ?
C62 C63 C58 119.3(5) . . ?
C62 C63 H63 120.4 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C75 C76 C70 120.0 . . ?
C75 C76 C77 117.6(11) . . ?
C70 C76 C77 122.3(10) . . ?
C76 C75 H75 120.0 . . ?
C76 C75 C65 120.0 . . ?
C65 C75 H75 120.0 . . ?
C75 C65 H65 120.0 . . ?
C66 C65 C75 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C66 C65 120.0 . . ?
C68 C66 H66 120.0 . . ?
C66 C68 H68 120.0 . . ?
C66 C68 C70 120.0 . . ?
C70 C68 H68 120.0 . . ?
C76 C70 H70 120.0 . . ?
C68 C70 C76 120.0 . . ?
C68 C70 H70 120.0 . . ?
C69 C67 H67 120.0 . . ?
C69 C67 C74 120.0 . . ?
C74 C67 H67 120.0 . . ?
C67 C69 C71 120.0 . . ?
C67 C69 C78 110.0(12) . . ?
C71 C69 C78 130.0(12) . . ?
C69 C71 H71 120.0 . . ?
C72 C71 C69 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C67 C74 H74 120.0 . . ?
C73 C74 C67 120.0 . . ?
C73 C74 H74 120.0 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C69 C78 H78A 109.5 . . ?
C69 C78 H78B 109.5 . . ?
C69 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

_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_cu_sk_pc1_znpc_bnhc_gb_tol_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2332472'
loop_
_audit_author_name
_audit_author_address
'Wen Zhou'
;Crystallographer at University of Calgary
Canada
;
_audit_update_record             
;
2024-02-12 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_audit_creation_date             2023-07-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H26 N10 Zn, 2(C7 H8)'
_chemical_formula_sum            'C55 H42 N10 Zn'
_chemical_formula_weight         908.35
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0211(4)
_cell_length_b                   15.8643(6)
_cell_length_c                   23.5955(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.751(2)
_cell_angle_gamma                90
_cell_volume                     4497.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    189.99
_cell_measurement_theta_max      64.367
_cell_measurement_theta_min      3.357
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.6497
_exptl_absorpt_correction_T_min  0.4946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1547 before and 0.0985 after correction.
The Ratio of minimum to maximum transmission is 0.7613.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.123
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            74613
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        64.537
_diffrn_reflns_theta_max         64.537
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_temperature      189.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker PHOTO-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.65
_diffrn_source_power             0.029133000000000003
_diffrn_source_voltage           44.82
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6234
_reflns_number_total             7409
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         7409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.058
_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)+(0.0447P)²+3.6262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
 C28(H28), C29(H29), C1(H1), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C48(H48A,H48B,H48C), C55(H55A,H55B,
 H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.48851(2) 0.71027(2) 0.28945(2) 0.02693(12) Uani 1 1 d . . . . .
N2 N 0.39872(16) 0.79428(13) 0.23765(9) 0.0293(5) Uani 1 1 d . . . . .
N3 N 0.61705(16) 0.79766(13) 0.28141(9) 0.0291(5) Uani 1 1 d . . . . .
N4 N 0.55507(16) 0.69429(13) 0.37116(9) 0.0288(5) Uani 1 1 d . . . . .
N5 N 0.39973(16) 0.62564(13) 0.41541(8) 0.0299(5) Uani 1 1 d . . . . .
N6 N 0.33617(15) 0.69015(13) 0.32699(8) 0.0277(4) Uani 1 1 d . . . . .
N7 N 0.20908(16) 0.75410(13) 0.25753(9) 0.0305(5) Uani 1 1 d . . . . .
N1 N 0.55000(16) 0.87509(13) 0.19881(9) 0.0298(5) Uani 1 1 d . . . . .
N8 N 0.73485(16) 0.76260(13) 0.36371(9) 0.0306(5) Uani 1 1 d . . . . .
N9 N 0.45542(17) 0.56425(14) 0.20269(9) 0.0355(5) Uani 1 1 d . . . . .
N10 N 0.62480(17) 0.56466(14) 0.23576(9) 0.0352(5) Uani 1 1 d . . . . .
C2 C 0.50526(19) 0.65103(15) 0.41322(10) 0.0279(5) Uani 1 1 d . . . . .
C3 C 0.58365(19) 0.64005(16) 0.46132(10) 0.0292(5) Uani 1 1 d . . . . .
C4 C 0.20390(19) 0.63440(15) 0.38518(10) 0.0280(5) Uani 1 1 d . . . . .
C5 C 0.68127(19) 0.68128(16) 0.44664(10) 0.0293(5) Uani 1 1 d . . . . .
C6 C 0.44422(19) 0.85001(16) 0.20087(10) 0.0285(5) Uani 1 1 d . . . . .
C7 C 0.66036(19) 0.71564(15) 0.39007(10) 0.0284(5) Uani 1 1 d . . . . .
C8 C 0.71315(19) 0.80097(15) 0.31407(11) 0.0295(5) Uani 1 1 d . . . . .
C9 C 0.7920(2) 0.85761(16) 0.28830(11) 0.0318(6) Uani 1 1 d . . . . .
C10 C 0.7385(2) 0.88997(16) 0.23955(11) 0.0314(6) Uani 1 1 d . . . . .
C11 C 0.2856(2) 0.79371(16) 0.22809(10) 0.0296(5) Uani 1 1 d . . . . .
C12 C 0.14770(19) 0.67393(15) 0.33973(10) 0.0283(5) Uani 1 1 d . . . . .
C13 C 0.32221(19) 0.64755(15) 0.37638(10) 0.0285(5) Uani 1 1 d . . . . .
C14 C 0.1467(2) 0.59503(17) 0.42803(11) 0.0334(6) Uani 1 1 d . . . . .
H14 H 0.185148 0.568017 0.458761 0.040 Uiso 1 1 calc R U . . .
C15 C 0.0313(2) 0.67586(17) 0.33664(11) 0.0333(6) Uani 1 1 d . . . . .
H15 H -0.007404 0.703497 0.306251 0.040 Uiso 1 1 calc R U . . .
C16 C 0.62736(19) 0.85251(15) 0.23758(10) 0.0287(5) Uani 1 1 d . . . . .
C17 C 0.3566(2) 0.88486(16) 0.16307(10) 0.0299(5) Uani 1 1 d . . . . .
C18 C 0.23294(19) 0.70877(15) 0.30390(10) 0.0280(5) Uani 1 1 d . . . . .
C19 C 0.2574(2) 0.84873(16) 0.18014(11) 0.0314(6) Uani 1 1 d . . . . .
C20 C 0.5255(2) 0.60464(16) 0.24034(11) 0.0319(6) Uani 1 1 d . . . . .
C21 C 0.3586(2) 0.94325(17) 0.11945(11) 0.0337(6) Uani 1 1 d . . . . .
H21 H 0.426051 0.969263 0.108901 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7914(2) 0.94612(17) 0.20452(12) 0.0380(6) Uani 1 1 d . . . . .
H22 H 0.754075 0.969001 0.171942 0.046 Uiso 1 1 calc R U . . .
C23 C 0.5103(2) 0.50048(17) 0.17460(11) 0.0380(6) Uani 1 1 d . . . . .
C24 C 0.6190(2) 0.50096(17) 0.19572(11) 0.0385(6) Uani 1 1 d . . . . .
C25 C 0.7732(2) 0.68375(17) 0.48424(11) 0.0347(6) Uani 1 1 d . . . . .
H25 H 0.839497 0.712431 0.474863 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5738(2) 0.60122(18) 0.51341(11) 0.0391(6) Uani 1 1 d . . . . .
H26 H 0.506445 0.574620 0.523532 0.047 Uiso 1 1 calc R U . . .
C27 C 0.0316(2) 0.59662(18) 0.42430(11) 0.0375(6) Uani 1 1 d . . . . .
H27 H -0.009836 0.570202 0.452996 0.045 Uiso 1 1 calc R U . . .
C28 C -0.0251(2) 0.63664(18) 0.37880(12) 0.0371(6) Uani 1 1 d . . . . .
H28 H -0.104132 0.636499 0.377237 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2583(2) 0.96223(18) 0.09180(12) 0.0400(6) Uani 1 1 d . . . . .
H29 H 0.257008 1.001244 0.061243 0.048 Uiso 1 1 calc R U . . .
C1 C 0.9008(2) 0.88128(18) 0.30321(13) 0.0407(7) Uani 1 1 d . . . . .
H1 H 0.937093 0.860804 0.336791 0.049 Uiso 1 1 calc R U . . .
C30 C 0.1565(2) 0.86881(18) 0.15292(12) 0.0393(6) Uani 1 1 d . . . . .
H30 H 0.088459 0.844933 0.164607 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7267(2) 0.58532(19) 0.26836(13) 0.0425(7) Uani 1 1 d . . . . .
H31A H 0.712351 0.632674 0.293788 0.064 Uiso 1 1 calc R U . . .
H31B H 0.785288 0.600908 0.242346 0.064 Uiso 1 1 calc R U . . .
H31C H 0.750687 0.536216 0.290774 0.064 Uiso 1 1 calc R U . . .
C32 C 0.3388(2) 0.58602(19) 0.19157(13) 0.0428(7) Uani 1 1 d . . . . .
H32A H 0.309927 0.615792 0.224401 0.064 Uiso 1 1 calc R U . . .
H32B H 0.295590 0.534430 0.184753 0.064 Uiso 1 1 calc R U . . .
H32C H 0.332620 0.622441 0.158072 0.064 Uiso 1 1 calc R U . . .
C33 C 0.1594(2) 0.92488(19) 0.10822(12) 0.0432(7) Uani 1 1 d . . . . .
H33 H 0.092140 0.938374 0.088086 0.052 Uiso 1 1 calc R U . . .
C34 C 0.9002(2) 0.96789(19) 0.21841(13) 0.0455(7) Uani 1 1 d . . . . .
H34 H 0.939025 1.005210 0.194523 0.055 Uiso 1 1 calc R U . . .
C35 C 0.9536(2) 0.9357(2) 0.26706(14) 0.0480(7) Uani 1 1 d . . . . .
H35 H 1.028361 0.951763 0.275598 0.058 Uiso 1 1 calc R U . . .
C36 C 0.7640(2) 0.64292(19) 0.53557(11) 0.0431(7) Uani 1 1 d . . . . .
H36 H 0.825965 0.642249 0.561524 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6990(3) 0.44632(19) 0.17508(13) 0.0500(8) Uani 1 1 d . . . . .
H37 H 0.773270 0.446262 0.189975 0.060 Uiso 1 1 calc R U . . .
C38 C 0.4752(3) 0.44431(19) 0.13231(13) 0.0497(8) Uani 1 1 d . . . . .
H38 H 0.400141 0.442829 0.118475 0.060 Uiso 1 1 calc R U . . .
C39 C 0.6655(2) 0.6025(2) 0.55021(12) 0.0482(7) Uani 1 1 d . . . . .
H39 H 0.661576 0.575548 0.586039 0.058 Uiso 1 1 calc R U . . .
C40 C 0.5550(3) 0.3909(2) 0.11156(14) 0.0581(9) Uani 1 1 d . . . . .
H40 H 0.534367 0.352004 0.082484 0.070 Uiso 1 1 calc R U . . .
C41 C 0.7791(3) 0.6505(2) 0.11431(15) 0.0612(9) Uani 1 1 d . . . . .
C42 C 0.6655(3) 0.3925(2) 0.13218(15) 0.0574(9) Uani 1 1 d . . . . .
H42 H 0.718370 0.355611 0.116206 0.069 Uiso 1 1 calc R U . . .
C43 C 0.8058(3) 0.7156(2) 0.15000(15) 0.0633(9) Uani 1 1 d . . . . .
H43 H 0.752083 0.758163 0.156368 0.076 Uiso 1 1 calc R U . . .
C44 C 0.9070(3) 0.7209(3) 0.17655(16) 0.0659(10) Uani 1 1 d . . . . .
H44 H 0.922630 0.767197 0.201094 0.079 Uiso 1 1 calc R U . . .
C45 C 0.9857(3) 0.6623(3) 0.16893(16) 0.0722(11) Uani 1 1 d . . . . .
H45 H 1.056377 0.667209 0.187727 0.087 Uiso 1 1 calc R U . . .
C46 C 0.8579(4) 0.5891(3) 0.10595(17) 0.0756(11) Uani 1 1 d . . . . .
H46 H 0.841136 0.542876 0.081527 0.091 Uiso 1 1 calc R U . . .
C47 C 0.9627(4) 0.5945(3) 0.1334(2) 0.0843(13) Uani 1 1 d . . . . .
H47 H 1.017306 0.552256 0.127691 0.101 Uiso 1 1 calc R U . . .
C48 C 0.6667(4) 0.6454(4) 0.0840(2) 0.1003(16) Uani 1 1 d . . . . .
H48A H 0.611122 0.674327 0.106528 0.150 Uiso 1 1 calc R U . . .
H48B H 0.645409 0.586106 0.079189 0.150 Uiso 1 1 calc R U . . .
H48C H 0.670616 0.672319 0.046789 0.150 Uiso 1 1 calc R U . . .
C49 C 0.6340(5) 0.3109(4) -0.0338(2) 0.1009(15) Uani 1 1 d . . . . .
H49 H 0.569813 0.276657 -0.039807 0.121 Uiso 1 1 calc R U . . .
C50 C 0.6259(5) 0.3976(4) -0.0338(2) 0.1046(16) Uani 1 1 d . . . . .
H50 H 0.555222 0.423854 -0.038656 0.126 Uiso 1 1 calc R U . . .
C51 C 0.7168(6) 0.4445(4) -0.0269(2) 0.1092(17) Uani 1 1 d . . . . .
H51 H 0.709085 0.504092 -0.027411 0.131 Uiso 1 1 calc R U . . .
C52 C 0.7349(5) 0.2760(4) -0.0251(2) 0.1097(17) Uani 1 1 d . . . . .
H52 H 0.740905 0.216335 -0.024274 0.132 Uiso 1 1 calc R U . . .
C53 C 0.8314(4) 0.3243(5) -0.0172(2) 0.1079(18) Uani 1 1 d . . . . .
C54 C 0.8169(6) 0.4123(4) -0.0194(2) 0.1107(17) Uani 1 1 d . . . . .
H54 H 0.879670 0.448452 -0.015509 0.133 Uiso 1 1 calc R U . . .
C55 C 0.9427(6) 0.2885(6) -0.0098(5) 0.196(4) Uani 1 1 d . . . . .
H55A H 0.939429 0.238184 0.014163 0.294 Uiso 1 1 calc R U . . .
H55B H 0.992361 0.330200 0.008202 0.294 Uiso 1 1 calc R U . . .
H55C H 0.971052 0.272998 -0.046931 0.294 Uiso 1 1 calc R U . . .


_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 N2 2.087(2) . ?
Zn1 N3 2.089(2) . ?
Zn1 N4 2.080(2) . ?
Zn1 N6 2.0831(19) . ?
Zn1 C20 2.093(3) . ?
N2 C6 1.365(3) . ?
N2 C11 1.372(3) . ?
N3 C8 1.370(3) . ?
N3 C16 1.360(3) . ?
N4 C2 1.360(3) . ?
N4 C7 1.372(3) . ?
N5 C2 1.334(3) . ?
N5 C13 1.336(3) . ?
N6 C13 1.362(3) . ?
N6 C18 1.372(3) . ?
N7 C11 1.327(3) . ?
N7 C18 1.333(3) . ?
N1 C6 1.335(3) . ?
N1 C16 1.333(3) . ?
N8 C7 1.333(3) . ?
N8 C8 1.339(3) . ?
N9 C20 1.365(3) . ?
N9 C23 1.387(3) . ?
N9 C32 1.460(3) . ?
N10 C20 1.359(3) . ?
N10 C24 1.384(4) . ?
N10 C31 1.464(3) . ?
C2 C3 1.463(3) . ?
C3 C5 1.396(3) . ?
C3 C26 1.383(4) . ?
C4 C12 1.398(3) . ?
C4 C13 1.459(3) . ?
C4 C14 1.388(4) . ?
C5 C7 1.456(3) . ?
C5 C25 1.396(3) . ?
C6 C17 1.468(3) . ?
C8 C9 1.453(4) . ?
C9 C10 1.398(4) . ?
C9 C1 1.396(4) . ?
C10 C16 1.462(3) . ?
C10 C22 1.383(4) . ?
C11 C19 1.461(3) . ?
C12 C15 1.399(3) . ?
C12 C18 1.457(3) . ?
C14 H14 0.9500 . ?
C14 C27 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C28 1.370(4) . ?
C17 C19 1.394(3) . ?
C17 C21 1.385(4) . ?
C19 C30 1.392(3) . ?
C21 H21 0.9500 . ?
C21 C29 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C34 1.382(4) . ?
C23 C24 1.385(4) . ?
C23 C38 1.394(4) . ?
C24 C37 1.393(4) . ?
C25 H25 0.9500 . ?
C25 C36 1.381(4) . ?
C26 H26 0.9500 . ?
C26 C39 1.383(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.405(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C33 1.394(4) . ?
C1 H1 0.9500 . ?
C1 C35 1.382(4) . ?
C30 H30 0.9500 . ?
C30 C33 1.381(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.395(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C39 1.399(4) . ?
C37 H37 0.9500 . ?
C37 C42 1.375(5) . ?
C38 H38 0.9500 . ?
C38 C40 1.381(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C42 1.401(5) . ?
C41 C43 1.364(5) . ?
C41 C46 1.377(6) . ?
C41 C48 1.511(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.353(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.343(6) . ?
C45 H45 0.9500 . ?
C45 C47 1.387(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.401(6) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.380(8) . ?
C49 C52 1.343(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.327(8) . ?
C51 H51 0.9500 . ?
C51 C54 1.315(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.398(8) . ?
C53 C54 1.408(8) . ?
C53 C55 1.458(8) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N3 83.90(8) . . ?
N2 Zn1 C20 107.57(9) . . ?
N3 Zn1 C20 108.11(9) . . ?
N4 Zn1 N2 142.95(8) . . ?
N4 Zn1 N3 84.29(8) . . ?
N4 Zn1 N6 84.58(8) . . ?
N4 Zn1 C20 109.48(9) . . ?
N6 Zn1 N2 84.33(8) . . ?
N6 Zn1 N3 143.39(8) . . ?
N6 Zn1 C20 108.49(9) . . ?
C6 N2 Zn1 125.17(15) . . ?
C6 N2 C11 108.32(19) . . ?
C11 N2 Zn1 125.77(16) . . ?
C8 N3 Zn1 125.99(16) . . ?
C16 N3 Zn1 125.35(16) . . ?
C16 N3 C8 107.96(19) . . ?
C2 N4 Zn1 124.90(15) . . ?
C2 N4 C7 108.04(19) . . ?
C7 N4 Zn1 126.62(16) . . ?
C2 N5 C13 122.6(2) . . ?
C13 N6 Zn1 124.94(15) . . ?
C13 N6 C18 108.24(19) . . ?
C18 N6 Zn1 126.47(16) . . ?
C11 N7 C18 123.4(2) . . ?
C16 N1 C6 122.7(2) . . ?
C7 N8 C8 123.1(2) . . ?
C20 N9 C23 111.1(2) . . ?
C20 N9 C32 125.2(2) . . ?
C23 N9 C32 123.7(2) . . ?
C20 N10 C24 111.7(2) . . ?
C20 N10 C31 125.2(2) . . ?
C24 N10 C31 123.1(2) . . ?
N4 C2 C3 109.8(2) . . ?
N5 C2 N4 128.4(2) . . ?
N5 C2 C3 121.6(2) . . ?
C5 C3 C2 106.1(2) . . ?
C26 C3 C2 132.2(2) . . ?
C26 C3 C5 121.6(2) . . ?
C12 C4 C13 106.1(2) . . ?
C14 C4 C12 121.5(2) . . ?
C14 C4 C13 132.4(2) . . ?
C3 C5 C7 106.3(2) . . ?
C25 C5 C3 120.7(2) . . ?
C25 C5 C7 133.1(2) . . ?
N2 C6 C17 109.7(2) . . ?
N1 C6 N2 128.1(2) . . ?
N1 C6 C17 122.2(2) . . ?
N4 C7 C5 109.7(2) . . ?
N8 C7 N4 127.8(2) . . ?
N8 C7 C5 122.5(2) . . ?
N3 C8 C9 109.7(2) . . ?
N8 C8 N3 127.8(2) . . ?
N8 C8 C9 122.4(2) . . ?
C10 C9 C8 106.4(2) . . ?
C1 C9 C8 132.8(2) . . ?
C1 C9 C10 120.8(2) . . ?
C9 C10 C16 105.9(2) . . ?
C22 C10 C9 121.4(2) . . ?
C22 C10 C16 132.8(2) . . ?
N2 C11 C19 109.2(2) . . ?
N7 C11 N2 128.0(2) . . ?
N7 C11 C19 122.7(2) . . ?
C4 C12 C15 120.6(2) . . ?
C4 C12 C18 106.5(2) . . ?
C15 C12 C18 132.9(2) . . ?
N5 C13 N6 128.1(2) . . ?
N5 C13 C4 121.8(2) . . ?
N6 C13 C4 109.8(2) . . ?
C4 C14 H14 121.2 . . ?
C27 C14 C4 117.5(2) . . ?
C27 C14 H14 121.2 . . ?
C12 C15 H15 121.0 . . ?
C28 C15 C12 117.9(2) . . ?
C28 C15 H15 121.0 . . ?
N3 C16 C10 109.9(2) . . ?
N1 C16 N3 128.0(2) . . ?
N1 C16 C10 122.0(2) . . ?
C19 C17 C6 105.9(2) . . ?
C21 C17 C6 132.5(2) . . ?
C21 C17 C19 121.6(2) . . ?
N6 C18 C12 109.4(2) . . ?
N7 C18 N6 127.7(2) . . ?
N7 C18 C12 122.9(2) . . ?
C17 C19 C11 106.8(2) . . ?
C30 C19 C11 132.3(2) . . ?
C30 C19 C17 120.9(2) . . ?
N9 C20 Zn1 126.79(18) . . ?
N10 C20 Zn1 128.29(19) . . ?
N10 C20 N9 104.8(2) . . ?
C17 C21 H21 121.3 . . ?
C17 C21 C29 117.4(2) . . ?
C29 C21 H21 121.3 . . ?
C10 C22 H22 121.1 . . ?
C34 C22 C10 117.9(3) . . ?
C34 C22 H22 121.1 . . ?
N9 C23 C38 132.1(3) . . ?
C24 C23 N9 106.3(2) . . ?
C24 C23 C38 121.5(3) . . ?
N10 C24 C23 106.1(2) . . ?
N10 C24 C37 132.3(3) . . ?
C23 C24 C37 121.6(3) . . ?
C5 C25 H25 121.3 . . ?
C36 C25 C5 117.5(2) . . ?
C36 C25 H25 121.3 . . ?
C3 C26 H26 121.2 . . ?
C39 C26 C3 117.6(3) . . ?
C39 C26 H26 121.2 . . ?
C14 C27 H27 119.4 . . ?
C14 C27 C28 121.1(2) . . ?
C28 C27 H27 119.4 . . ?
C15 C28 C27 121.4(2) . . ?
C15 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C21 C29 H29 119.5 . . ?
C21 C29 C33 120.9(2) . . ?
C33 C29 H29 119.5 . . ?
C9 C1 H1 121.4 . . ?
C35 C1 C9 117.2(3) . . ?
C35 C1 H1 121.4 . . ?
C19 C30 H30 121.4 . . ?
C33 C30 C19 117.2(2) . . ?
C33 C30 H30 121.4 . . ?
N10 C31 H31A 109.5 . . ?
N10 C31 H31B 109.5 . . ?
N10 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N9 C32 H32A 109.5 . . ?
N9 C32 H32B 109.5 . . ?
N9 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 119.1 . . ?
C30 C33 C29 121.9(2) . . ?
C30 C33 H33 119.1 . . ?
C22 C34 H34 119.6 . . ?
C22 C34 C35 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C1 C35 C34 121.9(3) . . ?
C1 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C25 C36 H36 119.2 . . ?
C25 C36 C39 121.5(2) . . ?
C39 C36 H36 119.2 . . ?
C24 C37 H37 121.5 . . ?
C42 C37 C24 117.0(3) . . ?
C42 C37 H37 121.5 . . ?
C23 C38 H38 121.7 . . ?
C40 C38 C23 116.6(3) . . ?
C40 C38 H38 121.7 . . ?
C26 C39 C36 121.1(3) . . ?
C26 C39 H39 119.5 . . ?
C36 C39 H39 119.5 . . ?
C38 C40 H40 119.1 . . ?
C38 C40 C42 121.9(3) . . ?
C42 C40 H40 119.1 . . ?
C43 C41 C46 118.3(4) . . ?
C43 C41 C48 121.5(4) . . ?
C46 C41 C48 120.2(4) . . ?
C37 C42 C40 121.3(3) . . ?
C37 C42 H42 119.4 . . ?
C40 C42 H42 119.4 . . ?
C41 C43 H43 119.2 . . ?
C44 C43 C41 121.6(4) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.4(4) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C47 119.4(4) . . ?
C47 C45 H45 120.3 . . ?
C41 C46 H46 119.9 . . ?
C41 C46 C47 120.2(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C47 C46 119.1(4) . . ?
C45 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
C41 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 H49 120.9 . . ?
C52 C49 H49 120.9 . . ?
C52 C49 C50 118.2(6) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.1(6) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 118.5 . . ?
C54 C51 C50 123.0(7) . . ?
C54 C51 H51 118.5 . . ?
C49 C52 H52 118.7 . . ?
C49 C52 C53 122.5(6) . . ?
C53 C52 H52 118.7 . . ?
C52 C53 C54 115.9(5) . . ?
C52 C53 C55 123.9(7) . . ?
C54 C53 C55 120.2(7) . . ?
C51 C54 C53 120.2(6) . . ?
C51 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2 C6 N1 -15.5(4) . . . . ?
Zn1 N2 C6 C17 167.55(16) . . . . ?
Zn1 N2 C11 N7 15.8(4) . . . . ?
Zn1 N2 C11 C19 -167.06(17) . . . . ?
Zn1 N3 C8 N8 -15.2(4) . . . . ?
Zn1 N3 C8 C9 167.61(16) . . . . ?
Zn1 N3 C16 N1 16.0(4) . . . . ?
Zn1 N3 C16 C10 -167.22(16) . . . . ?
Zn1 N4 C2 N5 -14.6(4) . . . . ?
Zn1 N4 C2 C3 170.03(16) . . . . ?
Zn1 N4 C7 N8 11.9(4) . . . . ?
Zn1 N4 C7 C5 -170.14(16) . . . . ?
Zn1 N6 C13 N5 14.5(4) . . . . ?
Zn1 N6 C13 C4 -171.16(16) . . . . ?
Zn1 N6 C18 N7 -10.9(4) . . . . ?
Zn1 N6 C18 C12 171.69(16) . . . . ?
N2 C6 C17 C19 1.4(3) . . . . ?
N2 C6 C17 C21 179.4(3) . . . . ?
N2 C11 C19 C17 -2.5(3) . . . . ?
N2 C11 C19 C30 178.6(3) . . . . ?
N3 C8 C9 C10 1.5(3) . . . . ?
N3 C8 C9 C1 -178.1(3) . . . . ?
N4 C2 C3 C5 1.9(3) . . . . ?
N4 C2 C3 C26 180.0(3) . . . . ?
N5 C2 C3 C5 -173.8(2) . . . . ?
N5 C2 C3 C26 4.2(4) . . . . ?
N7 C11 C19 C17 174.8(2) . . . . ?
N7 C11 C19 C30 -4.1(5) . . . . ?
N1 C6 C17 C19 -175.8(2) . . . . ?
N1 C6 C17 C21 2.2(4) . . . . ?
N8 C8 C9 C10 -175.9(2) . . . . ?
N8 C8 C9 C1 4.5(5) . . . . ?
N9 C23 C24 N10 0.3(3) . . . . ?
N9 C23 C24 C37 -177.6(2) . . . . ?
N9 C23 C38 C40 176.6(3) . . . . ?
N10 C24 C37 C42 -176.5(3) . . . . ?
C2 N4 C7 N8 -175.5(2) . . . . ?
C2 N4 C7 C5 2.4(3) . . . . ?
C2 N5 C13 N6 6.7(4) . . . . ?
C2 N5 C13 C4 -167.0(2) . . . . ?
C2 C3 C5 C7 -0.4(3) . . . . ?
C2 C3 C5 C25 179.0(2) . . . . ?
C2 C3 C26 C39 -179.6(3) . . . . ?
C3 C5 C7 N4 -1.2(3) . . . . ?
C3 C5 C7 N8 176.9(2) . . . . ?
C3 C5 C25 C36 1.0(4) . . . . ?
C3 C26 C39 C36 1.0(5) . . . . ?
C4 C12 C15 C28 -1.2(4) . . . . ?
C4 C12 C18 N6 0.4(3) . . . . ?
C4 C12 C18 N7 -177.2(2) . . . . ?
C4 C14 C27 C28 0.0(4) . . . . ?
C5 C3 C26 C39 -1.8(4) . . . . ?
C5 C25 C36 C39 -1.7(4) . . . . ?
C6 N2 C11 N7 -173.7(3) . . . . ?
C6 N2 C11 C19 3.4(3) . . . . ?
C6 N1 C16 N3 5.5(4) . . . . ?
C6 N1 C16 C10 -170.9(2) . . . . ?
C6 C17 C19 C11 0.7(3) . . . . ?
C6 C17 C19 C30 179.7(2) . . . . ?
C6 C17 C21 C29 179.9(3) . . . . ?
C7 N4 C2 N5 172.7(2) . . . . ?
C7 N4 C2 C3 -2.7(3) . . . . ?
C7 N8 C8 N3 -2.2(4) . . . . ?
C7 N8 C8 C9 174.7(2) . . . . ?
C7 C5 C25 C36 -179.7(3) . . . . ?
C8 N3 C16 N1 -173.1(2) . . . . ?
C8 N3 C16 C10 3.6(3) . . . . ?
C8 N8 C7 N4 4.1(4) . . . . ?
C8 N8 C7 C5 -173.7(2) . . . . ?
C8 C9 C10 C16 0.7(3) . . . . ?
C8 C9 C10 C22 -179.5(2) . . . . ?
C8 C9 C1 C35 177.8(3) . . . . ?
C9 C10 C16 N3 -2.7(3) . . . . ?
C9 C10 C16 N1 174.3(2) . . . . ?
C9 C10 C22 C34 1.5(4) . . . . ?
C9 C1 C35 C34 1.7(5) . . . . ?
C10 C9 C1 C35 -1.7(4) . . . . ?
C10 C22 C34 C35 -1.6(4) . . . . ?
C11 N2 C6 N1 174.0(2) . . . . ?
C11 N2 C6 C17 -3.0(3) . . . . ?
C11 N7 C18 N6 -4.7(4) . . . . ?
C11 N7 C18 C12 172.4(2) . . . . ?
C11 C19 C30 C33 179.5(3) . . . . ?
C12 C4 C13 N5 172.6(2) . . . . ?
C12 C4 C13 N6 -2.1(3) . . . . ?
C12 C4 C14 C27 -0.3(4) . . . . ?
C12 C15 C28 C27 0.9(4) . . . . ?
C13 N5 C2 N4 -6.7(4) . . . . ?
C13 N5 C2 C3 168.2(2) . . . . ?
C13 N6 C18 N7 175.7(2) . . . . ?
C13 N6 C18 C12 -1.7(3) . . . . ?
C13 C4 C12 C15 -177.4(2) . . . . ?
C13 C4 C12 C18 1.0(3) . . . . ?
C13 C4 C14 C27 177.5(3) . . . . ?
C14 C4 C12 C15 0.9(4) . . . . ?
C14 C4 C12 C18 179.3(2) . . . . ?
C14 C4 C13 N5 -5.4(4) . . . . ?
C14 C4 C13 N6 179.8(3) . . . . ?
C14 C27 C28 C15 -0.3(4) . . . . ?
C15 C12 C18 N6 178.5(3) . . . . ?
C15 C12 C18 N7 1.0(4) . . . . ?
C16 N3 C8 N8 174.0(2) . . . . ?
C16 N3 C8 C9 -3.2(3) . . . . ?
C16 N1 C6 N2 -5.8(4) . . . . ?
C16 N1 C6 C17 170.8(2) . . . . ?
C16 C10 C22 C34 -178.8(3) . . . . ?
C17 C19 C30 C33 0.7(4) . . . . ?
C17 C21 C29 C33 1.1(4) . . . . ?
C18 N6 C13 N5 -171.9(2) . . . . ?
C18 N6 C13 C4 2.4(3) . . . . ?
C18 N7 C11 N2 2.0(4) . . . . ?
C18 N7 C11 C19 -174.8(2) . . . . ?
C18 C12 C15 C28 -179.1(3) . . . . ?
C19 C17 C21 C29 -2.4(4) . . . . ?
C19 C30 C33 C29 -2.0(4) . . . . ?
C20 N9 C23 C24 0.2(3) . . . . ?
C20 N9 C23 C38 -178.4(3) . . . . ?
C20 N10 C24 C23 -0.6(3) . . . . ?
C20 N10 C24 C37 177.0(3) . . . . ?
C21 C17 C19 C11 -177.6(2) . . . . ?
C21 C17 C19 C30 1.5(4) . . . . ?
C21 C29 C33 C30 1.0(5) . . . . ?
C22 C10 C16 N3 177.6(3) . . . . ?
C22 C10 C16 N1 -5.4(4) . . . . ?
C22 C34 C35 C1 0.0(5) . . . . ?
C23 N9 C20 Zn1 175.56(18) . . . . ?
C23 N9 C20 N10 -0.5(3) . . . . ?
C23 C24 C37 C42 0.8(4) . . . . ?
C23 C38 C40 C42 0.5(4) . . . . ?
C24 N10 C20 Zn1 -175.30(18) . . . . ?
C24 N10 C20 N9 0.7(3) . . . . ?
C24 C23 C38 C40 -1.7(4) . . . . ?
C24 C37 C42 C40 -2.1(4) . . . . ?
C25 C5 C7 N4 179.4(3) . . . . ?
C25 C5 C7 N8 -2.5(4) . . . . ?
C25 C36 C39 C26 0.7(5) . . . . ?
C26 C3 C5 C7 -178.7(2) . . . . ?
C26 C3 C5 C25 0.7(4) . . . . ?
C1 C9 C10 C16 -179.6(2) . . . . ?
C1 C9 C10 C22 0.1(4) . . . . ?
C31 N10 C20 Zn1 4.4(4) . . . . ?
C31 N10 C20 N9 -179.6(2) . . . . ?
C31 N10 C24 C23 179.6(2) . . . . ?
C31 N10 C24 C37 -2.8(4) . . . . ?
C32 N9 C20 Zn1 -2.7(4) . . . . ?
C32 N9 C20 N10 -178.8(2) . . . . ?
C32 N9 C23 C24 178.4(2) . . . . ?
C32 N9 C23 C38 -0.1(5) . . . . ?
C38 C23 C24 N10 179.0(2) . . . . ?
C38 C23 C24 C37 1.1(4) . . . . ?
C38 C40 C42 C37 1.4(5) . . . . ?
C41 C43 C44 C45 0.0(6) . . . . ?
C41 C46 C47 C45 0.1(6) . . . . ?
C43 C41 C46 C47 -0.5(6) . . . . ?
C43 C44 C45 C47 -0.4(6) . . . . ?
C44 C45 C47 C46 0.4(6) . . . . ?
C46 C41 C43 C44 0.5(5) . . . . ?
C48 C41 C43 C44 -179.1(4) . . . . ?
C48 C41 C46 C47 179.1(4) . . . . ?
C49 C50 C51 C54 -0.6(9) . . . . ?
C49 C52 C53 C54 -0.5(9) . . . . ?
C49 C52 C53 C55 -177.6(7) . . . . ?
C50 C49 C52 C53 -1.3(9) . . . . ?
C50 C51 C54 C53 -1.3(9) . . . . ?
C52 C49 C50 C51 1.9(8) . . . . ?
C52 C53 C54 C51 1.8(8) . . . . ?
C55 C53 C54 C51 179.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
