#------------------------------------------------------------------------------
#$Date: 2019-11-10 06:48:46 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225744 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/55/4515595.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4515595
loop_
_publ_author_name
'Feng, Guoqin'
'Du, Chongyang'
'Xiang, Li'
'del Rosal, Iker'
'Li, Guangyu'
'Leng, Xuebing'
'Chen, Eugene Y.-X.'
'Maron, Laurent'
'Chen, Yaofeng'
_publ_section_title
;
 Side Arm Twist on Zn-Catalyzed Hydrosilylative Reduction of CO2 to
 Formate and Methanol Equivalents with High Selectivity and Activity
;
_journal_issue                   5
_journal_name_full               'ACS Catalysis'
_journal_page_first              4710
_journal_paper_doi               10.1021/acscatal.8b01033
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C21 H35 N3 Zn, 0.25(C6 H14)'
_chemical_formula_sum            'C22.5 H38.5 N3 Zn'
_chemical_formula_weight         416.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2017-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.482(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8856(3)
_cell_length_b                   21.7310(4)
_cell_length_c                   16.0804(2)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      60.58
_cell_measurement_theta_min      4.53
_cell_volume                     4770.90(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.9903
_diffrn_measured_fraction_theta_max 0.9903
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35462
_diffrn_reflns_theta_full        60.5849
_diffrn_reflns_theta_max         60.58
_diffrn_reflns_theta_min         2.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.7980.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.1596
_exptl_crystal_description       block
_exptl_crystal_F_000             1776.4891
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.8231
_refine_diff_density_min         -0.4839
_refine_diff_density_rms         0.0566
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             13.6529
_refine_ls_goodness_of_fit_ref   1.0408
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    110
_refine_ls_number_parameters     502
_refine_ls_number_reflns         10837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0408
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0459P)²+2.0177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -19
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                9249
_reflns_number_total             10837
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            cs8b01033_si_002.cif
_cod_data_source_block           L1ZnH
_cod_database_code               4515595
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C37(H37), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C7(H7a,H7b), C27(H27a,H27b), C28(H28a,H28b), C44(H44a,H44b),
 C45(H45a,H45b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C12(H12), C13(H13), C14(H14), C33(H33), C34(H34), C35(H35), C24(H24)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C17(H17a,
 H17b,H17c), C18(H18a,H18b,H18c), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c),
 C22(H22a,H22b,H22c), C26(H26a,H26b,H26c), C29(H29a,H29b,H29c), C30(H30a,H30b,
 H30c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c), C41(H41a,H41b,H41c), C42(H42a,
 H42b,H42c), C43(H43a,H43b,H43c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Zn1 Zn 0.703761(17) 0.500832(11) 0.517633(16) 0.02804(7) Uani 1.000000 .
H H 0.5917(16) 0.5202(11) 0.4730(15) 0.052(6) Uiso 1.000000 .
N1 N 0.80675(10) 0.56644(6) 0.55843(8) 0.0251(3) Uani 1.000000 .
N2 N 0.78171(10) 0.44146(6) 0.61243(9) 0.0301(3) Uani 1.000000 .
N3 N 0.69605(11) 0.41236(7) 0.43287(10) 0.0367(3) Uani 1.000000 .
C1 C 0.95375(14) 0.61798(9) 0.66849(13) 0.0426(4) Uani 1.000000 .
H1a H 0.9731(9) 0.6299(5) 0.6192(4) 0.0639(7) Uiso 1.000000 GR
H1b H 0.9218(4) 0.6529(2) 0.6842(10) 0.0639(7) Uiso 1.000000 GR
H1c H 1.0120(5) 0.6059(2) 0.7217(6) 0.0639(7) Uiso 1.000000 GR
C2 C 0.88312(12) 0.56423(7) 0.63827(11) 0.0286(3) Uani 1.000000 .
C3 C 0.90515(13) 0.51416(8) 0.69736(11) 0.0322(4) Uani 1.000000 .
H3 H 0.95656(13) 0.52061(8) 0.75517(11) 0.0387(4) Uiso 1.000000 R
C4 C 0.86177(13) 0.45533(8) 0.68325(11) 0.0306(3) Uani 1.000000 .
C5 C 0.91447(15) 0.40688(9) 0.75292(13) 0.0419(4) Uani 1.000000 .
H5a H 0.86642(16) 0.3812(4) 0.7642(7) 0.0629(7) Uiso 1.000000 GR
H5b H 0.9539(9) 0.3812(4) 0.7303(4) 0.0629(7) Uiso 1.000000 GR
H5c H 0.9573(8) 0.42687(9) 0.8095(3) 0.0629(7) Uiso 1.000000 GR
C6 C 0.75250(15) 0.37692(8) 0.59197(13) 0.0389(4) Uani 1.000000 .
H6a H 0.80966(15) 0.35184(8) 0.59613(13) 0.0467(5) Uiso 1.000000 R
H6b H 0.72751(15) 0.36073(8) 0.63624(13) 0.0467(5) Uiso 1.000000 R
C7 C 0.67298(15) 0.37316(9) 0.49663(13) 0.0420(4) Uani 1.000000 .
H7a H 0.60976(15) 0.38632(9) 0.49766(13) 0.0504(5) Uiso 1.000000 R
H7b H 0.66594(15) 0.32995(9) 0.47547(13) 0.0504(5) Uiso 1.000000 R
C8 C 0.78317(16) 0.39050(11) 0.42139(15) 0.0510(5) Uani 1.000000 .
H8a H 0.7951(7) 0.4164(5) 0.3770(9) 0.0765(8) Uiso 1.000000 GR
H8b H 0.8398(3) 0.3926(7) 0.4796(3) 0.0765(8) Uiso 1.000000 GR
H8c H 0.7731(5) 0.3478(3) 0.3999(11) 0.0765(8) Uiso 1.000000 GR
C9 C 0.61151(17) 0.41429(10) 0.34491(14) 0.0530(6) Uani 1.000000 .
H9a H 0.5538(3) 0.4292(7) 0.3537(2) 0.0795(8) Uiso 1.000000 GR
H9b H 0.6258(5) 0.4421(6) 0.3038(4) 0.0795(8) Uiso 1.000000 GR
H9c H 0.5986(8) 0.37288(17) 0.3186(5) 0.0795(8) Uiso 1.000000 GR
C10 C 0.78608(11) 0.62085(7) 0.50442(10) 0.0243(3) Uani 1.000000 .
C11 C 0.74216(12) 0.67186(7) 0.52716(10) 0.0272(3) Uani 1.000000 .
C12 C 0.71942(12) 0.72336(8) 0.47107(11) 0.0314(3) Uani 1.000000 .
H12 H 0.69094(12) 0.75833(8) 0.48649(11) 0.0376(4) Uiso 1.000000 R
C13 C 0.73766(13) 0.72437(8) 0.39327(11) 0.0335(4) Uani 1.000000 .
H13 H 0.72218(13) 0.75997(8) 0.35590(11) 0.0402(4) Uiso 1.000000 R
C14 C 0.77830(12) 0.67374(8) 0.36991(11) 0.0317(4) Uani 1.000000 .
H14 H 0.79003(12) 0.67476(8) 0.31602(11) 0.0380(4) Uiso 1.000000 R
C15 C 0.80254(11) 0.62105(8) 0.42383(10) 0.0273(3) Uani 1.000000 .
C16 C 0.84982(15) 0.56638(9) 0.39838(13) 0.0388(4) Uani 1.000000 .
H16 H 0.83929(15) 0.52980(9) 0.43116(13) 0.0465(5) Uiso 1.000000 R
C17 C 0.95998(19) 0.57575(14) 0.4318(2) 0.0764(8) Uani 1.000000 .
H17a H 0.9733(2) 0.6112(6) 0.4008(11) 0.1146(13) Uiso 1.000000 GR
H17b H 0.9876(3) 0.5832(11) 0.4973(3) 0.1146(13) Uiso 1.000000 GR
H17c H 0.9900(3) 0.5388(4) 0.4188(14) 0.1146(13) Uiso 1.000000 GR
C18 C 0.8050(2) 0.55123(13) 0.29808(17) 0.0748(8) Uani 1.000000 .
H18a H 0.7343(4) 0.5451(10) 0.2785(4) 0.1121(12) Uiso 1.000000 GR
H18b H 0.8169(14) 0.5852(5) 0.2638(2) 0.1121(12) Uiso 1.000000 GR
H18c H 0.8348(12) 0.5135(6) 0.2872(3) 0.1121(12) Uiso 1.000000 GR
C19 C 0.71590(14) 0.67152(8) 0.60946(12) 0.0359(4) Uani 1.000000 .
H19 H 0.74928(14) 0.63542(8) 0.64792(12) 0.0430(5) Uiso 1.000000 R
C20 C 0.7518(2) 0.72971(12) 0.66721(16) 0.0625(7) Uani 1.000000 .
H20a H 0.8219(4) 0.7353(5) 0.6824(11) 0.0937(10) Uiso 1.000000 GR
H20b H 0.7156(10) 0.76548(17) 0.6330(5) 0.0937(10) Uiso 1.000000 GR
H20c H 0.7408(13) 0.7255(4) 0.7231(6) 0.0937(10) Uiso 1.000000 GR
C21 C 0.60584(16) 0.66310(11) 0.58013(16) 0.0512(5) Uani 1.000000 .
H21a H 0.57126(17) 0.6981(4) 0.5426(9) 0.0768(8) Uiso 1.000000 GR
H21b H 0.5851(3) 0.6250(4) 0.5451(10) 0.0768(8) Uiso 1.000000 GR
H21c H 0.5905(2) 0.6608(8) 0.63391(16) 0.0768(8) Uiso 1.000000 GR
Zn2 Zn 0.715850(17) 0.339740(11) 0.836016(15) 0.02662(7) Uani 1.000000 .
Ha H 0.7412(14) 0.2710(9) 0.8059(13) 0.035(5) Uiso 1.000000 .
N4 N 0.80074(9) 0.37716(6) 0.95549(8) 0.0241(3) Uani 1.000000 .
N5 N 0.67148(10) 0.42041(7) 0.77475(9) 0.0313(3) Uani 1.000000 .
N6 N 0.55082(11) 0.32848(7) 0.77830(10) 0.0356(3) Uani 1.000000 .
C22 C 0.89844(15) 0.46061(8) 1.05355(12) 0.0409(4) Uani 1.000000 .
H22a H 0.8637(3) 0.4689(6) 1.0929(4) 0.0613(6) Uiso 1.000000 GR
H22b H 0.9498(6) 0.4300(3) 1.0823(5) 0.0613(6) Uiso 1.000000 GR
H22c H 0.9281(8) 0.4987(4) 1.04386(16) 0.0613(6) Uiso 1.000000 GR
C23 C 0.82669(12) 0.43614(7) 0.96304(11) 0.0279(3) Uani 1.000000 .
C24 C 0.79042(13) 0.47954(8) 0.89289(12) 0.0327(4) Uani 1.000000 .
C25 C 0.71319(13) 0.47340(8) 0.80685(12) 0.0320(4) Uani 1.000000 .
C26 C 0.67687(16) 0.53192(9) 0.75303(14) 0.0449(5) Uani 1.000000 .
H26a H 0.6634(11) 0.5242(2) 0.6891(2) 0.0673(7) Uiso 1.000000 GR
H26b H 0.6167(6) 0.5455(4) 0.7585(9) 0.0673(7) Uiso 1.000000 GR
H26c H 0.7270(5) 0.5640(2) 0.7766(7) 0.0673(7) Uiso 1.000000 GR
C27 C 0.57767(14) 0.41850(9) 0.69601(12) 0.0397(4) Uani 1.000000 .
H27a H 0.53192(14) 0.44893(9) 0.70344(12) 0.0477(5) Uiso 1.000000 R
H27b H 0.58755(14) 0.42885(9) 0.64029(12) 0.0477(5) Uiso 1.000000 R
C28 C 0.53508(14) 0.35386(9) 0.68821(12) 0.0410(4) Uani 1.000000 .
H28a H 0.56636(14) 0.32655(9) 0.65825(12) 0.0492(5) Uiso 1.000000 R
H28b H 0.46398(14) 0.35516(9) 0.65000(12) 0.0492(5) Uiso 1.000000 R
C29 C 0.49581(16) 0.36369(11) 0.82022(16) 0.0518(5) Uani 1.000000 .
H29a H 0.5026(10) 0.3440(4) 0.8772(6) 0.0776(8) Uiso 1.000000 GR
H29b H 0.5216(8) 0.4057(2) 0.8325(10) 0.0776(8) Uiso 1.000000 GR
H29c H 0.4265(3) 0.3649(7) 0.7790(5) 0.0776(8) Uiso 1.000000 GR
C30 C 0.52219(15) 0.26320(10) 0.77009(16) 0.0508(5) Uani 1.000000 .
H30a H 0.5613(8) 0.24003(16) 0.7441(10) 0.0762(8) Uiso 1.000000 GR
H30b H 0.5336(11) 0.2467(2) 0.8302(2) 0.0762(8) Uiso 1.000000 GR
H30c H 0.4526(3) 0.25938(12) 0.7305(9) 0.0762(8) Uiso 1.000000 GR
C31 C 0.84827(12) 0.33612(7) 1.02995(10) 0.0250(3) Uani 1.000000 .
C32 C 0.93720(12) 0.30838(7) 1.03946(11) 0.0292(3) Uani 1.000000 .
C33 C 0.98245(13) 0.26800(8) 1.11161(11) 0.0344(4) Uani 1.000000 .
H33 H 1.04292(13) 0.24936(8) 1.11911(11) 0.0412(4) Uiso 1.000000 R
C34 C 0.94067(15) 0.25477(8) 1.17217(11) 0.0372(4) Uani 1.000000 .
H34 H 0.97298(15) 0.22779(8) 1.22161(11) 0.0447(5) Uiso 1.000000 R
C35 C 0.85226(15) 0.28059(8) 1.16107(11) 0.0373(4) Uani 1.000000 .
H35 H 0.82346(15) 0.27050(8) 1.20247(11) 0.0448(5) Uiso 1.000000 R
C36 C 0.80399(13) 0.32139(7) 1.09003(10) 0.0294(3) Uani 1.000000 .
C37 C 0.70662(14) 0.34913(9) 1.07975(12) 0.0369(4) Uani 1.000000 .
H37 H 0.68328(14) 0.37616(9) 1.02488(12) 0.0443(5) Uiso 1.000000 R
C38 C 0.7175(2) 0.38859(16) 1.1614(2) 0.0867(10) Uani 1.000000 .
H38a H 0.7388(17) 0.3628(3) 1.2159(3) 0.1301(15) Uiso 1.000000 GR
H38b H 0.7663(13) 0.4208(7) 1.1694(10) 0.1301(15) Uiso 1.000000 GR
H38c H 0.6543(5) 0.4076(9) 1.1516(8) 0.1301(15) Uiso 1.000000 GR
C39 C 0.62994(17) 0.29907(12) 1.0656(2) 0.0614(6) Uani 1.000000 .
H39a H 0.6221(10) 0.2748(6) 1.0117(8) 0.0921(10) Uiso 1.000000 GR
H39b H 0.6512(7) 0.2721(5) 1.1188(6) 0.0921(10) Uiso 1.000000 GR
H39c H 0.5672(4) 0.31816(12) 1.0571(13) 0.0921(10) Uiso 1.000000 GR
C40 C 0.98556(14) 0.32095(10) 0.97421(14) 0.0450(5) Uani 1.000000 .
H40 H 0.94092(14) 0.34823(10) 0.92500(14) 0.0540(6) Uiso 1.000000 R
C41 C 1.08317(19) 0.35478(12) 1.0211(2) 0.0701(8) Uani 1.000000 .
H41a H 1.0721(3) 0.3935(5) 1.0467(13) 0.1051(12) Uiso 1.000000 GR
H41b H 1.1284(6) 0.3290(4) 1.0697(10) 0.1051(12) Uiso 1.000000 GR
H41c H 1.1114(8) 0.3635(9) 0.9767(4) 0.1051(12) Uiso 1.000000 GR
C42 C 0.99995(16) 0.26181(13) 0.93032(14) 0.0566(6) Uani 1.000000 .
H42a H 1.0426(11) 0.2339(4) 0.97731(18) 0.0849(9) Uiso 1.000000 GR
H42b H 0.9363(2) 0.2421(4) 0.8977(10) 0.0849(9) Uiso 1.000000 GR
H42c H 1.0302(12) 0.27139(16) 0.8877(9) 0.0849(9) Uiso 1.000000 GR
C43 C 0.3476(3) 0.40249(16) 1.0165(4) 0.1288(18) Uani 1.000000 .
H43a H 0.3035(19) 0.4056(8) 0.9523(8) 0.193(3) Uiso 1.000000 GR
H43b H 0.3893(3) 0.3661(2) 1.026(2) 0.193(3) Uiso 1.000000 GR
H43c H 0.309(2) 0.3989(9) 1.0533(18) 0.193(3) Uiso 1.000000 GR
C44 C 0.4119(3) 0.46018(15) 1.0447(3) 0.1027(13) Uani 1.000000 .
H44a H 0.3693(3) 0.49630(15) 1.0390(3) 0.1232(16) Uiso 1.000000 R
H44b H 0.4566(3) 0.45629(15) 1.1094(3) 0.1232(16) Uiso 1.000000 R
C45 C 0.4702(2) 0.47150(11) 0.9918(2) 0.0659(7) Uani 1.000000 .
H45a H 0.5151(2) 0.43613(11) 1.0014(2) 0.0791(9) Uiso 1.000000 R
H45b H 0.4250(2) 0.47116(11) 0.9270(2) 0.0791(9) Uiso 1.000000 R
H24 H 0.82229(13) 0.51840(8) 0.90505(12) 0.0392(4) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H -0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.01500 0.00700 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Zn -2.80200 0.54600 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.02500 0.01400 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
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
N1 Zn1 H 119.2(8) .
N2 Zn1 H 135.1(8) .
N2 Zn1 N1 94.27(5) .
N3 Zn1 H 99.0(8) .
N3 Zn1 N1 129.13(5) .
N3 Zn1 N2 77.89(6) .
C2 N1 Zn1 122.49(11) .
C10 N1 Zn1 116.06(10) .
C10 N1 C2 120.68(13) .
C4 N2 Zn1 124.63(11) .
C6 N2 Zn1 114.82(11) .
C6 N2 C4 119.96(14) .
C7 N3 Zn1 92.33(11) .
C8 N3 Zn1 120.16(12) .
C8 N3 C7 111.37(16) .
C9 N3 Zn1 111.23(13) .
C9 N3 C7 109.74(15) .
C9 N3 C8 110.48(17) .
H1b C1 H1a 109.5 .
H1c C1 H1a 109.5 .
H1c C1 H1b 109.5 .
C2 C1 H1a 109.5 .
C2 C1 H1b 109.5 .
C2 C1 H1c 109.5 .
C1 C2 N1 119.79(15) .
C3 C2 N1 124.22(15) .
C3 C2 C1 115.97(15) .
H3 C3 C2 115.49(10) .
C4 C3 C2 129.02(15) .
C4 C3 H3 115.49(9) .
C3 C4 N2 123.15(15) .
C5 C4 N2 120.46(16) .
C5 C4 C3 116.35(16) .
H5a C5 C4 109.5 .
H5b C5 C4 109.5 .
H5b C5 H5a 109.5 .
H5c C5 C4 109.5 .
H5c C5 H5a 109.5 .
H5c C5 H5b 109.5 .
H6a C6 N2 109.96(10) .
H6b C6 N2 109.96(9) .
H6b C6 H6a 108.3 .
C7 C6 N2 108.65(14) .
C7 C6 H6a 109.96(11) .
C7 C6 H6b 109.96(10) .
C6 C7 N3 111.50(15) .
H7a C7 N3 109.32(11) .
H7a C7 C6 109.32(12) .
H7b C7 N3 109.32(10) .
H7b C7 C6 109.32(10) .
H7b C7 H7a 108.0 .
H8a C8 N3 109.5 .
H8b C8 N3 109.5 .
H8b C8 H8a 109.5 .
H8c C8 N3 109.5 .
H8c C8 H8a 109.5 .
H8c C8 H8b 109.5 .
H9a C9 N3 109.5 .
H9b C9 N3 109.5 .
H9b C9 H9a 109.5 .
H9c C9 N3 109.5 .
H9c C9 H9a 109.5 .
H9c C9 H9b 109.5 .
C11 C10 N1 120.30(13) .
C15 C10 N1 119.17(14) .
C15 C10 C11 120.32(14) .
C12 C11 C10 118.89(14) .
C19 C11 C10 121.95(14) .
C19 C11 C12 119.14(15) .
H12 C12 C11 119.51(10) .
C13 C12 C11 120.97(16) .
C13 C12 H12 119.51(10) .
H13 C13 C12 120.00(10) .
C14 C13 C12 120.01(15) .
C14 C13 H13 120.00(9) .
H14 C14 C13 119.36(9) .
C15 C14 C13 121.27(15) .
C15 C14 H14 119.36(10) .
C14 C15 C10 118.48(15) .
C16 C15 C10 120.92(14) .
C16 C15 C14 120.54(15) .
H16 C16 C15 107.05(9) .
C17 C16 C15 110.49(17) .
C17 C16 H16 107.05(15) .
C18 C16 C15 113.70(18) .
C18 C16 H16 107.05(14) .
C18 C16 C17 111.1(2) .
H17a C17 C16 109.5 .
H17b C17 C16 109.5 .
H17b C17 H17a 109.5 .
H17c C17 C16 109.5 .
H17c C17 H17a 109.5 .
H17c C17 H17b 109.5 .
H18a C18 C16 109.5 .
H18b C18 C16 109.5 .
H18b C18 H18a 109.5 .
H18c C18 C16 109.5 .
H18c C18 H18a 109.5 .
H18c C18 H18b 109.5 .
H19 C19 C11 107.76(9) .
C20 C19 C11 111.99(16) .
C20 C19 H19 107.76(13) .
C21 C19 C11 110.38(15) .
C21 C19 H19 107.76(11) .
C21 C19 C20 111.01(18) .
H20a C20 C19 109.5 .
H20b C20 C19 109.5 .
H20b C20 H20a 109.5 .
H20c C20 C19 109.5 .
H20c C20 H20a 109.5 .
H20c C20 H20b 109.5 .
H21a C21 C19 109.5 .
H21b C21 C19 109.5 .
H21b C21 H21a 109.5 .
H21c C21 C19 109.5 .
H21c C21 H21a 109.5 .
H21c C21 H21b 109.5 .
N4 Zn2 Ha 121.0(7) .
N5 Zn2 Ha 135.9(7) .
N5 Zn2 N4 94.32(5) .
N6 Zn2 Ha 96.8(7) .
N6 Zn2 N4 127.08(5) .
N6 Zn2 N5 78.50(6) .
C23 N4 Zn2 121.87(10) .
C31 N4 Zn2 117.47(10) .
C31 N4 C23 119.64(13) .
C25 N5 Zn2 124.50(11) .
C27 N5 Zn2 114.65(12) .
C27 N5 C25 120.22(15) .
C28 N6 Zn2 94.80(11) .
C29 N6 Zn2 117.91(12) .
C29 N6 C28 110.86(16) .
C30 N6 Zn2 111.63(12) .
C30 N6 C28 110.14(15) .
C30 N6 C29 110.45(17) .
H22b C22 H22a 109.5 .
H22c C22 H22a 109.5 .
H22c C22 H22b 109.5 .
C23 C22 H22a 109.5 .
C23 C22 H22b 109.5 .
C23 C22 H22c 109.5 .
C22 C23 N4 119.54(14) .
C24 C23 N4 124.72(15) .
C24 C23 C22 115.72(15) .
C25 C24 C23 128.88(16) .
H24 C24 C23 115.56(10) .
H24 C24 C25 115.56(10) .
C24 C25 N5 122.84(15) .
C26 C25 N5 120.51(16) .
C26 C25 C24 116.61(17) .
H26a C26 C25 109.5 .
H26b C26 C25 109.5 .
H26b C26 H26a 109.5 .
H26c C26 C25 109.5 .
H26c C26 H26a 109.5 .
H26c C26 H26b 109.5 .
H27a C27 N5 109.97(10) .
H27b C27 N5 109.97(10) .
H27b C27 H27a 108.4 .
C28 C27 N5 108.59(14) .
C28 C27 H27a 109.97(11) .
C28 C27 H27b 109.97(10) .
C27 C28 N6 111.37(15) .
H28a C28 N6 109.35(10) .
H28a C28 C27 109.35(11) .
H28b C28 N6 109.35(10) .
H28b C28 C27 109.35(9) .
H28b C28 H28a 108.0 .
H29a C29 N6 109.5 .
H29b C29 N6 109.5 .
H29b C29 H29a 109.5 .
H29c C29 N6 109.5 .
H29c C29 H29a 109.5 .
H29c C29 H29b 109.5 .
H30a C30 N6 109.5 .
H30b C30 N6 109.5 .
H30b C30 H30a 109.5 .
H30c C30 N6 109.5 .
H30c C30 H30a 109.5 .
H30c C30 H30b 109.5 .
C32 C31 N4 119.17(14) .
C36 C31 N4 120.34(14) .
C36 C31 C32 120.41(14) .
C33 C32 C31 118.79(15) .
C40 C32 C31 122.26(14) .
C40 C32 C33 118.95(16) .
H33 C33 C32 119.52(11) .
C34 C33 C32 120.95(17) .
C34 C33 H33 119.52(11) .
H34 C34 C33 119.97(11) .
C35 C34 C33 120.06(16) .
C35 C34 H34 119.97(10) .
H35 C35 C34 119.38(10) .
C36 C35 C34 121.24(16) .
C36 C35 H35 119.38(11) .
C35 C36 C31 118.48(16) .
C37 C36 C31 121.59(15) .
C37 C36 C35 119.93(15) .
H37 C37 C36 108.09(9) .
C38 C37 C36 111.20(18) .
C38 C37 H37 108.09(16) .
C39 C37 C36 111.00(16) .
C39 C37 H37 108.09(13) .
C39 C37 C38 110.3(2) .
H38a C38 C37 109.5 .
H38b C38 C37 109.5 .
H38b C38 H38a 109.5 .
H38c C38 C37 109.5 .
H38c C38 H38a 109.5 .
H38c C38 H38b 109.5 .
H39a C39 C37 109.5 .
H39b C39 C37 109.5 .
H39b C39 H39a 109.5 .
H39c C39 C37 109.5 .
H39c C39 H39a 109.5 .
H39c C39 H39b 109.5 .
H40 C40 C32 107.79(9) .
C41 C40 C32 111.42(19) .
C41 C40 H40 107.79(13) .
C42 C40 C32 111.25(17) .
C42 C40 H40 107.79(11) .
C42 C40 C41 110.62(18) .
H41a C41 C40 109.5 .
H41b C41 C40 109.5 .
H41b C41 H41a 109.5 .
H41c C41 C40 109.5 .
H41c C41 H41a 109.5 .
H41c C41 H41b 109.5 .
H42a C42 C40 109.5 .
H42b C42 C40 109.5 .
H42b C42 H42a 109.5 .
H42c C42 C40 109.5 .
H42c C42 H42a 109.5 .
H42c C42 H42b 109.5 .
H43b C43 H43a 109.5 .
H43c C43 H43a 109.5 .
H43c C43 H43b 109.5 .
C44 C43 H43a 109.5 .
C44 C43 H43b 109.5 .
C44 C43 H43c 109.5 .
H44a C44 C43 108.7(2) .
H44b C44 C43 108.7(3) .
H44b C44 H44a 107.6 .
C45 C44 C43 114.3(3) .
C45 C44 H44a 108.68(18) .
C45 C44 H44b 108.7(2) .
C45 C45 C44 119.3(3) 3_667
H45a C45 C44 107.48(19) .
H45b C45 C44 107.5(2) .
H45b C45 H45a 107.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 H 1.59(2) .
Zn1 N1 2.0030(13) .
Zn1 N2 1.9812(14) .
Zn1 N3 2.3329(15) .
N1 C2 1.334(2) .
N1 C10 1.4262(19) .
N2 C4 1.314(2) .
N2 C6 1.466(2) .
N3 C7 1.475(2) .
N3 C8 1.460(3) .
N3 C9 1.472(2) .
C1 H1a 0.9800 .
C1 H1b 0.9800 .
C1 H1c 0.9800 .
C1 C2 1.516(2) .
C2 C3 1.395(2) .
C3 H3 0.9500 .
C3 C4 1.409(2) .
C4 C5 1.509(2) .
C5 H5a 0.9800 .
C5 H5b 0.9800 .
C5 H5c 0.9800 .
C6 H6a 0.9900 .
C6 H6b 0.9900 .
C6 C7 1.520(3) .
C7 H7a 0.9900 .
C7 H7b 0.9900 .
C8 H8a 0.9800 .
C8 H8b 0.9800 .
C8 H8c 0.9800 .
C9 H9a 0.9800 .
C9 H9b 0.9800 .
C9 H9c 0.9800 .
C10 C11 1.407(2) .
C10 C15 1.412(2) .
C11 C12 1.392(2) .
C11 C19 1.522(2) .
C12 H12 0.9500 .
C12 C13 1.382(2) .
C13 H13 0.9500 .
C13 C14 1.378(3) .
C14 H14 0.9500 .
C14 C15 1.394(2) .
C15 C16 1.518(2) .
C16 H16 1.0000 .
C16 C17 1.522(3) .
C16 C18 1.516(3) .
C17 H17a 0.9800 .
C17 H17b 0.9800 .
C17 H17c 0.9800 .
C18 H18a 0.9800 .
C18 H18b 0.9800 .
C18 H18c 0.9800 .
C19 H19 1.0000 .
C19 C20 1.533(3) .
C19 C21 1.524(3) .
C20 H20a 0.9800 .
C20 H20b 0.9800 .
C20 H20c 0.9800 .
C21 H21a 0.9800 .
C21 H21b 0.9800 .
C21 H21c 0.9800 .
Zn2 Ha 1.659(19) .
Zn2 N4 2.0036(13) .
Zn2 N5 1.9903(14) .
Zn2 N6 2.2669(15) .
N4 C23 1.330(2) .
N4 C31 1.4333(19) .
N5 C25 1.312(2) .
N5 C27 1.465(2) .
N6 C28 1.479(2) .
N6 C29 1.466(3) .
N6 C30 1.472(3) .
C22 H22a 0.9800 .
C22 H22b 0.9800 .
C22 H22c 0.9800 .
C22 C23 1.517(2) .
C23 C24 1.403(2) .
C24 C25 1.409(2) .
C24 H24 0.9500 .
C25 C26 1.512(2) .
C26 H26a 0.9800 .
C26 H26b 0.9800 .
C26 H26c 0.9800 .
C27 H27a 0.9900 .
C27 H27b 0.9900 .
C27 C28 1.526(3) .
C28 H28a 0.9900 .
C28 H28b 0.9900 .
C29 H29a 0.9800 .
C29 H29b 0.9800 .
C29 H29c 0.9800 .
C30 H30a 0.9800 .
C30 H30b 0.9800 .
C30 H30c 0.9800 .
C31 C32 1.406(2) .
C31 C36 1.406(2) .
C32 C33 1.395(2) .
C32 C40 1.515(2) .
C33 H33 0.9500 .
C33 C34 1.379(3) .
C34 H34 0.9500 .
C34 C35 1.375(3) .
C35 H35 0.9500 .
C35 C36 1.398(2) .
C36 C37 1.517(3) .
C37 H37 1.0000 .
C37 C38 1.522(3) .
C37 C39 1.527(3) .
C38 H38a 0.9800 .
C38 H38b 0.9800 .
C38 H38c 0.9800 .
C39 H39a 0.9800 .
C39 H39b 0.9800 .
C39 H39c 0.9800 .
C40 H40 1.0000 .
C40 C41 1.532(3) .
C40 C42 1.522(3) .
C41 H41a 0.9800 .
C41 H41b 0.9800 .
C41 H41c 0.9800 .
C42 H42a 0.9800 .
C42 H42b 0.9800 .
C42 H42c 0.9800 .
C43 H43a 0.9800 .
C43 H43b 0.9800 .
C43 H43c 0.9800 .
C43 C44 1.532(4) .
C44 H44a 0.9900 .
C44 H44b 0.9900 .
C44 C45 1.458(4) .
C45 C45 1.485(5) 3_667
C45 H45a 0.9900 .
C45 H45b 0.9900 .
