# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_ZrC1
_database_code_depnum_ccdc_archive 'CCDC 1508420'
_audit_update_record             
;
2016-11-24 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_date             2016-08-29T14:11:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C32  H49  N5  Zr1'
_chemical_formula_sum            'C32 H49 N5 Zr'
_chemical_formula_weight         594.98
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   21.595(3)
_cell_length_b                   11.459(18)
_cell_length_c                   26.335(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6517(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8647
_cell_measurement_theta_min      4.343
_cell_measurement_theta_max      61.288
_cell_measurement_wavelength     1.5418

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_description       'colorless prism'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.75084
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 8.1241
_diffrn_orient_matrix_ub_11      0.0501246
_diffrn_orient_matrix_ub_12      0.0956808
_diffrn_orient_matrix_ub_13      0.0009519
_diffrn_orient_matrix_ub_21      -0.0278189
_diffrn_orient_matrix_ub_22      0.0543903
_diffrn_orient_matrix_ub_23      -0.0483928
_diffrn_orient_matrix_ub_31      -0.0424946
_diffrn_orient_matrix_ub_32      0.0771298
_diffrn_orient_matrix_ub_33      0.0328554
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_number            27300
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.368
_diffrn_reflns_theta_max         61.598
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_full 0.851
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.851
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.761
_diffrn_reflns_point_group_measured_fraction_max 0.888
_reflns_number_total             8972
_reflns_number_gt                6325
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Giacovazzo, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1127P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8972
_refine_ls_number_parameters     707
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.2115
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1996 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(2)
_refine_diff_density_max         4.244
_refine_diff_density_min         -0.75
_refine_diff_density_rms         0.128

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6909(8) 0.7110(18) 0.3642(8) 0.059(5) Uani 1 d . .
H1 H 0.6798 0.7091 0.3293 0.07 Uiso 1 calc . .
C2 C 0.6677(10) 0.7999(19) 0.3952(9) 0.067(6) Uani 1 d . .
H2 H 0.6396 0.8556 0.3817 0.081 Uiso 1 calc . .
C3 C 0.6847(10) 0.806(2) 0.4432(9) 0.067(6) Uani 1 d . .
H3 H 0.6722 0.8713 0.4631 0.081 Uiso 1 calc . .
C4 C 0.7209(8) 0.7189(18) 0.4652(8) 0.058(5) Uani 1 d . .
H4 H 0.7308 0.72 0.5003 0.07 Uiso 1 calc . .
C5 C 0.7426(7) 0.6278(15) 0.4328(6) 0.038(4) Uani 1 d . .
C6 C 0.7788(9) 0.5267(17) 0.4568(8) 0.036(4) Uani 1 d . .
C7 C 0.8404(8) 0.5764(16) 0.4758(7) 0.047(5) Uani 1 d . .
H7A H 0.8325 0.6351 0.5021 0.071 Uiso 1 calc . .
H7B H 0.8626 0.6126 0.4474 0.071 Uiso 1 calc . .
H7C H 0.8656 0.5132 0.49 0.071 Uiso 1 calc . .
C8 C 0.7382(8) 0.4766(17) 0.4977(7) 0.035(4) Uani 1 d . .
C9 C 0.7608(9) 0.4436(15) 0.5450(7) 0.046(5) Uani 1 d . .
H9 H 0.803 0.4581 0.553 0.055 Uiso 1 calc . .
C10 C 0.7221(9) 0.3884(17) 0.5821(8) 0.057(5) Uani 1 d . .
H10 H 0.7375 0.3703 0.615 0.069 Uiso 1 calc . .
C11 C 0.6618(10) 0.3622(18) 0.5690(8) 0.059(5) Uani 1 d . .
H11 H 0.6356 0.3258 0.5933 0.07 Uiso 1 calc . .
C12 C 0.6385(9) 0.3875(18) 0.5212(8) 0.056(5) Uani 1 d . .
H12 H 0.597 0.3691 0.5123 0.068 Uiso 1 calc . .
C13 C 0.6794(8) 0.4425(16) 0.4859(7) 0.049(5) Uani 1 d . .
H13 H 0.6648 0.4562 0.4524 0.058 Uiso 1 calc . .
C14 C 0.7924(6) 0.4285(14) 0.4179(7) 0.029(4) Uani 1 d . .
H14A H 0.8121 0.3632 0.4365 0.034 Uiso 1 calc . .
H14B H 0.7522 0.3996 0.405 0.034 Uiso 1 calc . .
C15 C 0.8817(7) 0.3739(14) 0.3677(6) 0.032(4) Uani 1 d . .
C16 C 0.8702(7) 0.2543(15) 0.3595(6) 0.036(4) Uani 1 d . .
C17 C 0.9195(7) 0.1801(16) 0.3529(6) 0.038(4) Uani 1 d . .
H17 H 0.9122 0.0995 0.347 0.045 Uiso 1 calc . .
C18 C 0.9802(7) 0.2220(18) 0.3549(6) 0.048(5) Uani 1 d . .
H18 H 1.0138 0.1691 0.3513 0.058 Uiso 1 calc . .
C19 C 0.9920(8) 0.3384(18) 0.3620(7) 0.048(5) Uani 1 d . .
H19 H 1.0336 0.3653 0.3629 0.057 Uiso 1 calc . .
C20 C 0.9432(7) 0.4184(17) 0.3681(7) 0.038(4) Uani 1 d . .
C21 C 0.9576(8) 0.5463(17) 0.3751(8) 0.046(5) Uani 1 d . .
H21 H 0.9181 0.5885 0.3825 0.055 Uiso 1 calc . .
C22 C 0.9857(8) 0.597(2) 0.3274(8) 0.072(7) Uani 1 d . .
H22A H 1.0203 0.5483 0.3162 0.108 Uiso 1 calc . .
H22B H 1.0007 0.6763 0.3344 0.108 Uiso 1 calc . .
H22C H 0.9542 0.6002 0.3006 0.108 Uiso 1 calc . .
C23 C 1.0028(10) 0.5628(18) 0.4218(8) 0.064(6) Uani 1 d . .
H23A H 0.9824 0.5355 0.4529 0.096 Uiso 1 calc . .
H23B H 1.0133 0.6456 0.4254 0.096 Uiso 1 calc . .
H23C H 1.0407 0.5176 0.4161 0.096 Uiso 1 calc . .
C24 C 0.8062(8) 0.2036(16) 0.3532(7) 0.039(5) Uani 1 d . .
H24 H 0.7765 0.2704 0.351 0.047 Uiso 1 calc . .
C25 C 0.7868(7) 0.1288(17) 0.3986(8) 0.049(5) Uani 1 d . .
H25A H 0.8133 0.0594 0.4005 0.074 Uiso 1 calc . .
H25B H 0.7435 0.1048 0.3946 0.074 Uiso 1 calc . .
H25C H 0.7912 0.1743 0.4299 0.074 Uiso 1 calc . .
C26 C 0.7979(8) 0.1302(17) 0.3053(9) 0.057(5) Uani 1 d . .
H26A H 0.8143 0.1729 0.276 0.085 Uiso 1 calc . .
H26B H 0.7538 0.1144 0.3 0.085 Uiso 1 calc . .
H26C H 0.8202 0.0563 0.3091 0.085 Uiso 1 calc . .
C27 C 0.6645(10) 0.436(2) 0.3101(10) 0.074(6) Uani 1 d . .
H27A H 0.6259 0.4796 0.3043 0.111 Uiso 1 calc . .
H27B H 0.6731 0.433 0.3466 0.111 Uiso 1 calc . .
H27C H 0.6602 0.3571 0.2966 0.111 Uiso 1 calc . .
C28 C 0.7007(16) 0.492(3) 0.2305(12) 0.120(15) Uani 1 d . .
H28A H 0.6998 0.4111 0.2183 0.18 Uiso 1 calc . .
H28B H 0.7335 0.5349 0.213 0.18 Uiso 1 calc . .
H28C H 0.6606 0.529 0.2238 0.18 Uiso 1 calc . .
C29 C 0.8577(13) 0.391(2) 0.2344(8) 0.085(8) Uani 1 d . .
H29A H 0.8342 0.3808 0.2028 0.127 Uiso 1 calc . .
H29B H 0.8409 0.3386 0.2605 0.127 Uiso 1 calc . .
H29C H 0.9013 0.3714 0.2283 0.127 Uiso 1 calc . .
C30 C 0.8832(12) 0.583(2) 0.2158(9) 0.082(7) Uani 1 d . .
H30A H 0.9267 0.5598 0.2125 0.123 Uiso 1 calc . .
H30B H 0.8809 0.6637 0.2279 0.123 Uiso 1 calc . .
H30C H 0.8629 0.5769 0.1826 0.123 Uiso 1 calc . .
C31 C 0.7839(12) 0.799(2) 0.2653(10) 0.098(9) Uani 1 d . .
H31A H 0.7457 0.8329 0.279 0.147 Uiso 1 calc . .
H31B H 0.7739 0.7505 0.2357 0.147 Uiso 1 calc . .
H31C H 0.812 0.8617 0.255 0.147 Uiso 1 calc . .
C32 C 0.8420(9) 0.7984(17) 0.3448(9) 0.058(6) Uani 1 d . .
H32A H 0.8728 0.8509 0.3297 0.087 Uiso 1 calc . .
H32B H 0.8621 0.7481 0.3699 0.087 Uiso 1 calc . .
H32C H 0.8096 0.8447 0.3614 0.087 Uiso 1 calc . .
C33 C 1.0573(9) 1.2103(18) 0.6018(7) 0.058(5) Uani 1 d . .
H33 H 1.067 1.2086 0.637 0.07 Uiso 1 calc . .
C34 C 1.0802(8) 1.2995(18) 0.5735(8) 0.058(5) Uani 1 d . .
H34 H 1.1048 1.3593 0.5882 0.069 Uiso 1 calc . .
C35 C 1.0657(9) 1.2991(19) 0.5214(8) 0.062(6) Uani 1 d . .
H35 H 1.081 1.3588 0.4998 0.075 Uiso 1 calc . .
C36 C 1.0294(9) 1.2123(16) 0.5022(7) 0.054(5) Uani 1 d . .
H36 H 1.0169 1.214 0.4676 0.065 Uiso 1 calc . .
C37 C 1.0107(7) 1.1202(15) 0.5340(6) 0.036(4) Uani 1 d . .
C38 C 0.9743(9) 1.0172(16) 0.5113(8) 0.036(5) Uani 1 d . .
C39 C 0.9133(7) 1.0593(17) 0.4887(7) 0.047(5) Uani 1 d . .
H39A H 0.9217 1.1106 0.4597 0.071 Uiso 1 calc . .
H39B H 0.8899 1.1024 0.5145 0.071 Uiso 1 calc . .
H39C H 0.889 0.992 0.4773 0.071 Uiso 1 calc . .
C40 C 1.0171(9) 0.9633(16) 0.4705(8) 0.041(5) Uani 1 d . .
C41 C 1.0775(7) 0.9336(15) 0.4820(6) 0.040(5) Uani 1 d . .
H41 H 1.0927 0.9493 0.5151 0.048 Uiso 1 calc . .
C42 C 1.1162(9) 0.8822(17) 0.4471(7) 0.054(5) Uani 1 d . .
H42 H 1.1564 0.8582 0.4574 0.065 Uiso 1 calc . .
C43 C 1.0980(9) 0.8650(16) 0.3981(8) 0.053(5) Uani 1 d . .
H43 H 1.1255 0.8333 0.3735 0.064 Uiso 1 calc . .
C44 C 1.0393(10) 0.8948(17) 0.3857(7) 0.057(5) Uani 1 d . .
H44 H 1.0256 0.8819 0.3519 0.068 Uiso 1 calc . .
C45 C 0.9987(9) 0.9427(16) 0.4197(7) 0.049(5) Uani 1 d . .
H45 H 0.958 0.9623 0.4092 0.058 Uiso 1 calc . .
C46 C 0.9654(8) 0.9157(15) 0.5483(6) 0.038(4) Uani 1 d . .
H46A H 0.9474 0.8488 0.5296 0.046 Uiso 1 calc . .
H46B H 1.0064 0.8913 0.5613 0.046 Uiso 1 calc . .
C47 C 0.8743(7) 0.8632(14) 0.6011(6) 0.031(4) Uani 1 d . .
C48 C 0.8118(8) 0.8960(15) 0.5985(6) 0.036(4) Uani 1 d . .
C49 C 0.7641(7) 0.8163(17) 0.6072(7) 0.045(5) Uani 1 d . .
H49 H 0.7222 0.8415 0.6065 0.054 Uiso 1 calc . .
C50 C 0.7779(8) 0.7000(16) 0.6167(7) 0.045(5) Uani 1 d . .
H50 H 0.7458 0.6446 0.622 0.054 Uiso 1 calc . .
C51 C 0.8374(8) 0.6675(17) 0.6184(6) 0.044(4) Uani 1 d . .
H51 H 0.8465 0.5875 0.6242 0.052 Uiso 1 calc . .
C52 C 0.8861(7) 0.7430(14) 0.6122(6) 0.032(4) Uani 1 d . .
C53 C 0.9520(8) 0.6956(19) 0.6158(8) 0.048(5) Uani 1 d . .
H53 H 0.9809 0.7637 0.6176 0.058 Uiso 1 calc . .
C54 C 0.9710(9) 0.6207(18) 0.5694(8) 0.056(5) Uani 1 d . .
H54A H 1.0129 0.59 0.5746 0.084 Uiso 1 calc . .
H54B H 0.9702 0.669 0.5387 0.084 Uiso 1 calc . .
H54C H 0.9419 0.5557 0.5655 0.084 Uiso 1 calc . .
C55 C 0.9612(8) 0.6235(17) 0.6628(9) 0.060(6) Uani 1 d . .
H55A H 0.9576 0.6735 0.6928 0.089 Uiso 1 calc . .
H55B H 1.0024 0.5877 0.662 0.089 Uiso 1 calc . .
H55C H 0.9296 0.5622 0.6642 0.089 Uiso 1 calc . .
C56 C 0.7933(9) 1.0232(19) 0.5878(8) 0.048(6) Uani 1 d . .
H56 H 0.8323 1.0677 0.5808 0.058 Uiso 1 calc . .
C57 C 0.7620(10) 1.081(2) 0.6338(9) 0.078(7) Uani 1 d . .
H57A H 0.7211 1.0456 0.6391 0.118 Uiso 1 calc . .
H57B H 0.7573 1.1645 0.6276 0.118 Uiso 1 calc . .
H57C H 0.7876 1.0686 0.6641 0.118 Uiso 1 calc . .
C58 C 0.7527(9) 1.035(2) 0.5422(9) 0.079(8) Uani 1 d . .
H58A H 0.7727 0.9978 0.513 0.118 Uiso 1 calc . .
H58B H 0.7458 1.1178 0.5349 0.118 Uiso 1 calc . .
H58C H 0.7128 0.9969 0.5488 0.118 Uiso 1 calc . .
C59 C 1.0888(9) 0.950(2) 0.6629(8) 0.072(7) Uani 1 d . .
H59A H 1.1128 1.0124 0.6467 0.108 Uiso 1 calc . .
H59B H 1.0747 0.8947 0.6369 0.108 Uiso 1 calc . .
H59C H 1.1148 0.9094 0.6877 0.108 Uiso 1 calc . .
C60 C 1.0482(11) 1.010(3) 0.7438(10) 0.088(10) Uani 1 d . .
H60A H 1.0676 0.9375 0.7552 0.132 Uiso 1 calc . .
H60B H 1.0099 1.0233 0.763 0.132 Uiso 1 calc . .
H60C H 1.0766 1.0756 0.7496 0.132 Uiso 1 calc . .
C61 C 0.8564(10) 1.061(2) 0.7490(8) 0.082(8) Uani 1 d . .
H61A H 0.8168 1.0191 0.7506 0.124 Uiso 1 calc . .
H61B H 0.8497 1.1392 0.7353 0.124 Uiso 1 calc . .
H61C H 0.8741 1.0665 0.7832 0.124 Uiso 1 calc . .
C62 C 0.9059(12) 0.879(2) 0.7329(9) 0.090(8) Uani 1 d . .
H62A H 0.9102 0.879 0.7699 0.135 Uiso 1 calc . .
H62B H 0.9427 0.8439 0.7175 0.135 Uiso 1 calc . .
H62C H 0.8691 0.8345 0.7232 0.135 Uiso 1 calc . .
C63 C 0.9004(11) 1.290(2) 0.6198(8) 0.070(7) Uani 1 d . .
H63A H 0.8643 1.3296 0.6347 0.105 Uiso 1 calc . .
H63B H 0.8869 1.2409 0.5916 0.105 Uiso 1 calc . .
H63C H 0.9296 1.3492 0.6072 0.105 Uiso 1 calc . .
C64 C 0.9533(10) 1.289(2) 0.7001(9) 0.075(7) Uani 1 d . .
H64A H 0.9801 1.3521 0.6875 0.112 Uiso 1 calc . .
H64B H 0.9772 1.2381 0.7225 0.112 Uiso 1 calc . .
H64C H 0.9186 1.3231 0.719 0.112 Uiso 1 calc . .
N1 N 0.7304(6) 0.6246(12) 0.3836(6) 0.041(4) Uani 1 d . .
N2 N 0.8310(5) 0.4552(12) 0.3745(5) 0.031(3) Uani 1 d . .
N3 N 0.7127(9) 0.4925(14) 0.2855(8) 0.049(5) Uani 1 d . .
N4 N 0.8530(9) 0.5080(14) 0.2510(8) 0.055(6) Uani 1 d . .
N5 N 0.8142(7) 0.7259(13) 0.3048(7) 0.054(4) Uani 1 d . .
N6 N 1.0211(6) 1.1228(13) 0.5827(5) 0.041(4) Uani 1 d . .
N7 N 0.9235(6) 0.9449(11) 0.5933(5) 0.031(3) Uani 1 d . .
N8 N 1.0336(9) 1.0019(15) 0.6893(7) 0.049(5) Uani 1 d . .
N9 N 0.8998(9) 0.9959(15) 0.7155(6) 0.048(6) Uani 1 d . .
N10 N 0.9295(6) 1.2214(13) 0.6569(7) 0.056(4) Uani 1 d . .
Zr1 Zr 0.79712(6) 0.55124(12) 0.31196(4) 0.0340(4) Uani 1 d . .
Zr2 Zr 0.95299(6) 1.04631(14) 0.65464(4) 0.0347(4) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.40(3) . ?
C1 N1 1.40(2) . ?
C1 H1 0.95 . ?
C2 C3 1.32(3) . ?
C2 H2 0.95 . ?
C3 C4 1.40(3) . ?
C3 H3 0.95 . ?
C4 C5 1.43(2) . ?
C4 H4 0.95 . ?
C5 N1 1.32(2) . ?
C5 C6 1.53(3) . ?
C6 C8 1.50(3) . ?
C6 C7 1.53(2) . ?
C6 C14 1.55(2) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 C13 1.36(3) . ?
C8 C9 1.39(3) . ?
C9 C10 1.43(2) . ?
C9 H9 0.95 . ?
C10 C11 1.38(3) . ?
C10 H10 0.95 . ?
C11 C12 1.39(3) . ?
C11 H11 0.95 . ?
C12 C13 1.43(3) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 N2 1.45(2) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.41(2) . ?
C15 C20 1.42(2) . ?
C15 N2 1.449(19) . ?
C16 C17 1.37(2) . ?
C16 C24 1.51(2) . ?
C17 C18 1.40(2) . ?
C17 H17 0.95 . ?
C18 C19 1.37(3) . ?
C18 H18 0.95 . ?
C19 C20 1.41(2) . ?
C19 H19 0.95 . ?
C20 C21 1.51(3) . ?
C21 C22 1.51(3) . ?
C21 C23 1.58(3) . ?
C21 H21 1 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C26 1.53(3) . ?
C24 C25 1.53(2) . ?
C24 H24 1 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 N3 1.38(3) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 N3 1.47(3) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 N4 1.42(3) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 N4 1.42(3) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 N5 1.49(2) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 N5 1.47(2) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.36(3) . ?
C33 N6 1.37(2) . ?
C33 H33 0.95 . ?
C34 C35 1.41(3) . ?
C34 H34 0.95 . ?
C35 C36 1.36(3) . ?
C35 H35 0.95 . ?
C36 C37 1.41(2) . ?
C36 H36 0.95 . ?
C37 N6 1.30(2) . ?
C37 C38 1.54(2) . ?
C38 C39 1.52(3) . ?
C38 C46 1.53(2) . ?
C38 C40 1.55(3) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 C41 1.38(2) . ?
C40 C45 1.41(3) . ?
C41 C42 1.37(2) . ?
C41 H41 0.95 . ?
C42 C43 1.36(3) . ?
C42 H42 0.95 . ?
C43 C44 1.35(3) . ?
C43 H43 0.95 . ?
C44 C45 1.37(3) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 N7 1.53(2) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 C48 1.40(2) . ?
C47 C52 1.43(2) . ?
C47 N7 1.432(19) . ?
C48 C49 1.40(2) . ?
C48 C56 1.54(3) . ?
C49 C50 1.39(3) . ?
C49 H49 0.95 . ?
C50 C51 1.34(2) . ?
C50 H50 0.95 . ?
C51 C52 1.37(2) . ?
C51 H51 0.95 . ?
C52 C53 1.53(2) . ?
C53 C55 1.50(3) . ?
C53 C54 1.55(3) . ?
C53 H53 1 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 C58 1.49(3) . ?
C56 C57 1.54(3) . ?
C56 H56 1 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 N8 1.50(3) . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 N8 1.47(3) . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 N9 1.49(2) . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 N9 1.42(3) . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 N10 1.41(2) . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 N10 1.47(3) . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
N1 Zr1 2.519(14) . ?
N2 Zr1 2.111(14) . ?
N3 Zr1 2.064(19) . ?
N4 Zr1 2.068(19) . ?
N5 Zr1 2.044(14) . ?
N6 Zr2 2.555(13) . ?
N7 Zr2 2.089(13) . ?
N8 Zr2 2.030(19) . ?
N9 Zr2 2.055(18) . ?
N10 Zr2 2.071(14) . ?

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
C2 C1 N1 121.3(19) . . ?
C2 C1 H1 119.4 . . ?
N1 C1 H1 119.4 . . ?
C3 C2 C1 120(2) . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C2 C3 C4 121(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118(2) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 122.7(17) . . ?
N1 C5 C6 119.0(15) . . ?
C4 C5 C6 118.3(16) . . ?
C8 C6 C7 114.6(16) . . ?
C8 C6 C5 106.7(15) . . ?
C7 C6 C5 107.3(15) . . ?
C8 C6 C14 107.8(15) . . ?
C7 C6 C14 108.7(15) . . ?
C5 C6 C14 111.9(15) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 116.8(17) . . ?
C13 C8 C6 119.4(16) . . ?
C9 C8 C6 122.8(16) . . ?
C8 C9 C10 121.8(17) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 118.4(19) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 121.6(19) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 117.3(19) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C8 C13 C12 123.7(19) . . ?
C8 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N2 C14 C6 118.5(14) . . ?
N2 C14 H14A 107.7 . . ?
C6 C14 H14A 107.7 . . ?
N2 C14 H14B 107.7 . . ?
C6 C14 H14B 107.7 . . ?
H14A C14 H14B 107.1 . . ?
C16 C15 C20 120.9(15) . . ?
C16 C15 N2 120.7(14) . . ?
C20 C15 N2 118.3(14) . . ?
C17 C16 C15 119.0(15) . . ?
C17 C16 C24 117.2(15) . . ?
C15 C16 C24 123.6(14) . . ?
C16 C17 C18 120.7(17) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 120.9(17) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.7(17) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 117.8(17) . . ?
C19 C20 C21 119.5(15) . . ?
C15 C20 C21 122.8(14) . . ?
C20 C21 C22 110.8(16) . . ?
C20 C21 C23 109.8(17) . . ?
C22 C21 C23 110.7(15) . . ?
C20 C21 H21 108.5 . . ?
C22 C21 H21 108.5 . . ?
C23 C21 H21 108.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 C26 114.3(14) . . ?
C16 C24 C25 112.3(14) . . ?
C26 C24 C25 107.8(15) . . ?
C16 C24 H24 107.4 . . ?
C26 C24 H24 107.4 . . ?
C25 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N6 123.8(18) . . ?
C34 C33 H33 118.1 . . ?
N6 C33 H33 118.1 . . ?
C33 C34 C35 116.9(18) . . ?
C33 C34 H34 121.6 . . ?
C35 C34 H34 121.6 . . ?
C36 C35 C34 119.5(18) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 119.4(18) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
N6 C37 C36 121.3(16) . . ?
N6 C37 C38 119.3(16) . . ?
C36 C37 C38 119.3(16) . . ?
C39 C38 C46 112.4(16) . . ?
C39 C38 C37 110.5(15) . . ?
C46 C38 C37 113.6(17) . . ?
C39 C38 C40 111.8(17) . . ?
C46 C38 C40 102.3(14) . . ?
C37 C38 C40 105.8(15) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 115.5(19) . . ?
C41 C40 C38 120.7(18) . . ?
C45 C40 C38 123.8(18) . . ?
C42 C41 C40 122.3(17) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C43 C42 C41 121.2(19) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C44 C43 C42 117.5(19) . . ?
C44 C43 H43 121.3 . . ?
C42 C43 H43 121.3 . . ?
C43 C44 C45 123.0(18) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
C44 C45 C40 120.4(19) . . ?
C44 C45 H45 119.8 . . ?
C40 C45 H45 119.8 . . ?
N7 C46 C38 113.7(15) . . ?
N7 C46 H46A 108.8 . . ?
C38 C46 H46A 108.8 . . ?
N7 C46 H46B 108.8 . . ?
C38 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C52 116.1(14) . . ?
C48 C47 N7 122.1(15) . . ?
C52 C47 N7 121.8(13) . . ?
C49 C48 C47 121.8(16) . . ?
C49 C48 C56 117.3(16) . . ?
C47 C48 C56 120.9(15) . . ?
C50 C49 C48 119.9(15) . . ?
C50 C49 H49 120 . . ?
C48 C49 H49 120 . . ?
C51 C50 C49 118.6(16) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C50 C51 C52 123.9(18) . . ?
C50 C51 H51 118.1 . . ?
C52 C51 H51 118.1 . . ?
C51 C52 C47 119.7(15) . . ?
C51 C52 C53 118.9(16) . . ?
C47 C52 C53 121.4(15) . . ?
C55 C53 C52 111.7(16) . . ?
C55 C53 C54 108.1(16) . . ?
C52 C53 C54 113.3(16) . . ?
C55 C53 H53 107.9 . . ?
C52 C53 H53 107.9 . . ?
C54 C53 H53 107.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C56 C57 109.6(18) . . ?
C58 C56 C48 112.6(19) . . ?
C57 C56 C48 112.1(17) . . ?
C58 C56 H56 107.4 . . ?
C57 C56 H56 107.4 . . ?
C48 C56 H56 107.4 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N8 C59 H59A 109.5 . . ?
N8 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N8 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N8 C60 H60A 109.5 . . ?
N8 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N8 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N9 C61 H61A 109.5 . . ?
N9 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N9 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N9 C62 H62A 109.5 . . ?
N9 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N9 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N10 C63 H63A 109.5 . . ?
N10 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N10 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N10 C64 H64A 109.5 . . ?
N10 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N10 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C5 N1 C1 117.3(16) . . ?
C5 N1 Zr1 129.0(11) . . ?
C1 N1 Zr1 108.1(11) . . ?
C14 N2 C15 113.3(13) . . ?
C14 N2 Zr1 121.8(9) . . ?
C15 N2 Zr1 120.1(10) . . ?
C27 N3 C28 109(2) . . ?
C27 N3 Zr1 131.2(16) . . ?
C28 N3 Zr1 119.3(16) . . ?
C29 N4 C30 109.7(19) . . ?
C29 N4 Zr1 120.6(15) . . ?
C30 N4 Zr1 129.0(15) . . ?
C32 N5 C31 111.3(16) . . ?
C32 N5 Zr1 124.1(12) . . ?
C31 N5 Zr1 122.4(14) . . ?
C37 N6 C33 118.7(15) . . ?
C37 N6 Zr2 128.5(11) . . ?
C33 N6 Zr2 107.9(11) . . ?
C47 N7 C46 114.0(12) . . ?
C47 N7 Zr2 118.7(9) . . ?
C46 N7 Zr2 122.8(10) . . ?
C60 N8 C59 107.9(19) . . ?
C60 N8 Zr2 127.2(16) . . ?
C59 N8 Zr2 124.8(13) . . ?
C62 N9 C61 109.8(18) . . ?
C62 N9 Zr2 117.6(15) . . ?
C61 N9 Zr2 132.5(14) . . ?
C63 N10 C64 113.3(16) . . ?
C63 N10 Zr2 129.4(14) . . ?
C64 N10 Zr2 116.7(13) . . ?
N5 Zr1 N3 116.6(6) . . ?
N5 Zr1 N4 93.3(6) . . ?
N3 Zr1 N4 100.1(8) . . ?
N5 Zr1 N2 121.3(6) . . ?
N3 Zr1 N2 113.5(6) . . ?
N4 Zr1 N2 106.2(6) . . ?
N5 Zr1 N1 81.1(6) . . ?
N3 Zr1 N1 81.7(6) . . ?
N4 Zr1 N1 174.4(6) . . ?
N2 Zr1 N1 77.8(5) . . ?
N8 Zr2 N9 93.4(8) . . ?
N8 Zr2 N10 116.1(7) . . ?
N9 Zr2 N10 96.4(7) . . ?
N8 Zr2 N7 118.0(6) . . ?
N9 Zr2 N7 106.0(6) . . ?
N10 Zr2 N7 119.1(6) . . ?
N8 Zr2 N6 85.7(6) . . ?
N9 Zr2 N6 175.7(6) . . ?
N10 Zr2 N6 80.2(6) . . ?
N7 Zr2 N6 78.0(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30B N5 0.98 2.59 3.23(3) 123 .

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_ZrCs
_database_code_depnum_ccdc_archive 'CCDC 1508421'
_audit_update_record             
;
2016-11-24 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_date             2016-08-29T15:11:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C39  H55  N5  Zr1'
_chemical_formula_sum            'C39 H55 N5 Zr'
_chemical_formula_weight         685.1

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_cell_length_a                   11.693(8)
_cell_length_b                   17.076(11)
_cell_length_c                   18.712(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.569(6)
_cell_angle_gamma                90
_cell_volume                     3735(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1667
_cell_measurement_theta_min      4.33
_cell_measurement_theta_max      19.159
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_description       'colorless prism'
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.67482
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 16.4547
_diffrn_orient_matrix_ub_11      -0.0032367
_diffrn_orient_matrix_ub_12      0.0403197
_diffrn_orient_matrix_ub_13      -0.0089573
_diffrn_orient_matrix_ub_21      -0.0603599
_diffrn_orient_matrix_ub_22      -0.0012508
_diffrn_orient_matrix_ub_23      0.002706
_diffrn_orient_matrix_ub_31      0.0053705
_diffrn_orient_matrix_ub_32      0.0099026
_diffrn_orient_matrix_ub_33      0.0367488
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1959
_diffrn_reflns_av_unetI/netI     0.3183
_diffrn_reflns_number            24058
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.116
_diffrn_reflns_theta_max         26.478
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.836
_reflns_number_total             6459
_reflns_number_gt                2640
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Giacovazzo, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0095P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6459
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.227
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.149
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.089

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3919(6) -0.1059(5) 0.2508(4) 0.052(2) Uani 1 d . .
H1 H 0.4211 -0.1083 0.2039 0.063 Uiso 1 calc . .
C2 C 0.3996(7) -0.1715(5) 0.2917(5) 0.056(3) Uani 1 d . .
H2 H 0.4316 -0.2185 0.2738 0.067 Uiso 1 calc . .
C3 C 0.3594(7) -0.1672(5) 0.3599(5) 0.056(3) Uani 1 d . .
H3 H 0.3617 -0.2118 0.3902 0.067 Uiso 1 calc . .
C4 C 0.3164(7) -0.0985(5) 0.3835(4) 0.060(3) Uani 1 d . .
H4 H 0.2909 -0.0947 0.4311 0.072 Uiso 1 calc . .
C5 C 0.3089(6) -0.0327(5) 0.3384(4) 0.039(2) Uani 1 d . .
C6 C 0.2646(6) 0.0447(5) 0.3664(4) 0.0342(19) Uani 1 d . .
C7 C 0.1388(6) 0.0327(4) 0.3886(4) 0.042(2) Uani 1 d . .
H7A H 0.0909 0.0285 0.3443 0.05 Uiso 1 calc . .
H7B H 0.1344 -0.0185 0.4133 0.05 Uiso 1 calc . .
C8 C 0.0852(6) 0.0929(5) 0.4355(4) 0.041(2) Uani 1 d . .
C9 C 0.0807(6) 0.0804(5) 0.5093(4) 0.048(2) Uani 1 d . .
H9 H 0.114 0.0347 0.5301 0.057 Uiso 1 calc . .
C10 C 0.0280(7) 0.1344(5) 0.5514(4) 0.048(2) Uani 1 d . .
H10 H 0.0254 0.1254 0.6014 0.058 Uiso 1 calc . .
C11 C -0.0214(6) 0.2014(5) 0.5236(4) 0.047(2) Uani 1 d . .
H11 H -0.0569 0.2382 0.5539 0.057 Uiso 1 calc . .
C12 C -0.0182(7) 0.2141(5) 0.4504(4) 0.048(2) Uani 1 d . .
H12 H -0.0522 0.2597 0.4299 0.058 Uiso 1 calc . .
C13 C 0.0348(6) 0.1599(5) 0.4073(4) 0.042(2) Uani 1 d . .
H13 H 0.0367 0.1689 0.3572 0.05 Uiso 1 calc . .
C14 C 0.3374(6) 0.0710(4) 0.4334(3) 0.038(2) Uani 1 d . .
H14A H 0.3 0.1171 0.4547 0.046 Uiso 1 calc . .
H14B H 0.336 0.0283 0.4692 0.046 Uiso 1 calc . .
C15 C 0.4611(7) 0.0916(6) 0.4204(4) 0.045(2) Uani 1 d . .
C16 C 0.5421(7) 0.0352(5) 0.4105(3) 0.044(2) Uani 1 d . .
H16 H 0.5201 -0.0184 0.4114 0.053 Uiso 1 calc . .
C17 C 0.6563(7) 0.0542(6) 0.3990(4) 0.053(2) Uani 1 d . .
H17 H 0.7113 0.014 0.3925 0.064 Uiso 1 calc . .
C18 C 0.6882(8) 0.1318(6) 0.3973(4) 0.068(3) Uani 1 d . .
H18 H 0.7653 0.1455 0.3883 0.081 Uiso 1 calc . .
C19 C 0.6100(8) 0.1884(5) 0.4082(4) 0.067(3) Uani 1 d . .
H19 H 0.6323 0.2419 0.4079 0.08 Uiso 1 calc . .
C20 C 0.4963(7) 0.1684(5) 0.4201(4) 0.059(3) Uani 1 d . .
H20 H 0.4421 0.2087 0.4281 0.07 Uiso 1 calc . .
C21 C 0.2741(6) 0.1113(4) 0.3114(4) 0.039(2) Uani 1 d . .
H21A H 0.2483 0.1605 0.3338 0.047 Uiso 1 calc . .
H21B H 0.3557 0.1179 0.3 0.047 Uiso 1 calc . .
C22 C 0.1185(7) 0.1557(4) 0.2313(3) 0.033(2) Uani 1 d . .
C23 C 0.0046(7) 0.1310(5) 0.2167(4) 0.039(2) Uani 1 d . .
C24 C -0.0813(7) 0.1849(5) 0.2079(4) 0.043(2) Uani 1 d . .
H24 H -0.1567 0.1675 0.1961 0.051 Uiso 1 calc . .
C25 C -0.0607(7) 0.2637(5) 0.2159(4) 0.044(2) Uani 1 d . .
H25 H -0.1222 0.3001 0.2129 0.053 Uiso 1 calc . .
C26 C 0.0493(7) 0.2896(5) 0.2281(4) 0.046(2) Uani 1 d . .
H26 H 0.0633 0.3441 0.2331 0.055 Uiso 1 calc . .
C27 C 0.1409(6) 0.2376(5) 0.2333(4) 0.038(2) Uani 1 d . .
C28 C -0.0284(6) 0.0438(4) 0.2137(4) 0.037(2) Uani 1 d . .
H28 H 0.0414 0.0118 0.2249 0.045 Uiso 1 calc . .
C29 C -0.0758(7) 0.0201(4) 0.1390(4) 0.064(3) Uani 1 d . .
H29A H -0.1425 0.0525 0.1263 0.096 Uiso 1 calc . .
H29B H -0.0985 -0.0352 0.1395 0.096 Uiso 1 calc . .
H29C H -0.0166 0.0278 0.1036 0.096 Uiso 1 calc . .
C30 C -0.1174(6) 0.0266(4) 0.2698(4) 0.052(2) Uani 1 d . .
H30A H -0.0891 0.0449 0.3166 0.078 Uiso 1 calc . .
H30B H -0.1314 -0.03 0.2718 0.078 Uiso 1 calc . .
H30C H -0.1889 0.0537 0.257 0.078 Uiso 1 calc . .
C31 C 0.2615(6) 0.2698(5) 0.2375(4) 0.047(2) Uani 1 d . .
H31 H 0.3155 0.2244 0.2377 0.056 Uiso 1 calc . .
C32 C 0.2844(6) 0.3198(4) 0.1702(4) 0.056(2) Uani 1 d . .
H32A H 0.2636 0.2897 0.1272 0.083 Uiso 1 calc . .
H32B H 0.3657 0.3337 0.1695 0.083 Uiso 1 calc . .
H32C H 0.2383 0.3677 0.1714 0.083 Uiso 1 calc . .
C33 C 0.2857(7) 0.3172(4) 0.3056(4) 0.060(3) Uani 1 d . .
H33A H 0.2403 0.3654 0.304 0.09 Uiso 1 calc . .
H33B H 0.3672 0.3304 0.309 0.09 Uiso 1 calc . .
H33C H 0.265 0.2861 0.3473 0.09 Uiso 1 calc . .
C34 C 0.2278(7) -0.0673(5) 0.0411(4) 0.074(3) Uani 1 d . .
H34A H 0.2677 -0.1172 0.0345 0.11 Uiso 1 calc . .
H34B H 0.267 -0.0259 0.015 0.11 Uiso 1 calc . .
H34C H 0.1488 -0.072 0.0227 0.11 Uiso 1 calc . .
C35 C 0.1629(7) -0.1085(4) 0.1536(4) 0.055(2) Uani 1 d . .
H35A H 0.0858 -0.1125 0.1322 0.083 Uiso 1 calc . .
H35B H 0.1579 -0.0944 0.2042 0.083 Uiso 1 calc . .
H35C H 0.2021 -0.159 0.1495 0.083 Uiso 1 calc . .
C36 C 0.3734(8) 0.1628(5) 0.0373(4) 0.082(3) Uani 1 d . .
H36A H 0.3707 0.1447 -0.0124 0.123 Uiso 1 calc . .
H36B H 0.4492 0.1519 0.0587 0.123 Uiso 1 calc . .
H36C H 0.3587 0.2193 0.0386 0.123 Uiso 1 calc . .
C37 C 0.1781(8) 0.1378(5) 0.0440(4) 0.085(3) Uani 1 d . .
H37A H 0.1673 0.1945 0.04 0.127 Uiso 1 calc . .
H37B H 0.1174 0.1155 0.0728 0.127 Uiso 1 calc . .
H37C H 0.1749 0.1143 -0.0038 0.127 Uiso 1 calc . .
C38 C 0.5371(7) 0.0062(5) 0.1028(4) 0.076(3) Uani 1 d . .
H38A H 0.5814 0.0447 0.0762 0.114 Uiso 1 calc . .
H38B H 0.4809 -0.0187 0.0703 0.114 Uiso 1 calc . .
H38C H 0.5888 -0.0336 0.1231 0.114 Uiso 1 calc . .
C39 C 0.5612(7) 0.0717(5) 0.2130(4) 0.082(3) Uani 1 d . .
H39A H 0.6044 0.0266 0.2318 0.123 Uiso 1 calc . .
H39B H 0.522 0.0976 0.2521 0.123 Uiso 1 calc . .
H39C H 0.6139 0.1087 0.1911 0.123 Uiso 1 calc . .
N1 N 0.3458(5) -0.0375(4) 0.2718(3) 0.0434(18) Uani 1 d . .
N2 N 0.2076(5) 0.1001(3) 0.2434(3) 0.0384(17) Uani 1 d . .
N3 N 0.2276(5) -0.0481(3) 0.1162(3) 0.0441(17) Uani 1 d . .
N4 N 0.2866(6) 0.1218(3) 0.0775(3) 0.0464(18) Uani 1 d . .
N5 N 0.4781(5) 0.0454(4) 0.1601(3) 0.0437(17) Uani 1 d . .
Zr1 Zr 0.30424(7) 0.04735(4) 0.16308(4) 0.0388(3) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.350(8) . ?
C1 C2 1.359(9) . ?
C1 H1 0.95 . ?
C2 C3 1.375(10) . ?
C2 H2 0.95 . ?
C3 C4 1.354(9) . ?
C3 H3 0.95 . ?
C4 C5 1.406(9) . ?
C4 H4 0.95 . ?
C5 N1 1.331(8) . ?
C5 C6 1.520(9) . ?
C6 C21 1.540(8) . ?
C6 C7 1.553(8) . ?
C6 C14 1.562(8) . ?
C7 C8 1.501(9) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C13 1.385(9) . ?
C8 C9 1.400(9) . ?
C9 C10 1.370(9) . ?
C9 H9 0.95 . ?
C10 C11 1.377(9) . ?
C10 H10 0.95 . ?
C11 C12 1.389(9) . ?
C11 H11 0.95 . ?
C12 C13 1.385(9) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.515(9) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.367(9) . ?
C15 C20 1.375(9) . ?
C16 C17 1.397(9) . ?
C16 H16 0.95 . ?
C17 C18 1.378(10) . ?
C17 H17 0.95 . ?
C18 C19 1.351(10) . ?
C18 H18 0.95 . ?
C19 C20 1.396(10) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 N2 1.486(7) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.416(9) . ?
C22 N2 1.423(8) . ?
C22 C27 1.423(9) . ?
C23 C24 1.369(9) . ?
C23 C28 1.539(9) . ?
C24 C25 1.375(8) . ?
C24 H24 0.95 . ?
C25 C26 1.374(9) . ?
C25 H25 0.95 . ?
C26 C27 1.393(9) . ?
C26 H26 0.95 . ?
C27 C31 1.514(9) . ?
C28 C30 1.527(9) . ?
C28 C29 1.544(8) . ?
C28 H28 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C33 1.528(8) . ?
C31 C32 1.552(8) . ?
C31 H31 1 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 N3 1.444(8) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 N3 1.468(8) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 N4 1.458(9) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 N4 1.426(9) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 N5 1.454(8) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 N5 1.440(8) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
N1 Zr1 2.533(6) . ?
N2 Zr1 2.106(6) . ?
N3 Zr1 2.046(6) . ?
N4 Zr1 2.051(6) . ?
N5 Zr1 2.036(6) . ?

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 C1 C2 124.8(8) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C1 C2 C3 117.4(8) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C4 C3 C2 119.2(8) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.9(8) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 119.8(8) . . ?
N1 C5 C6 119.9(7) . . ?
C4 C5 C6 120.2(8) . . ?
C5 C6 C21 112.3(6) . . ?
C5 C6 C7 108.1(6) . . ?
C21 C6 C7 111.2(6) . . ?
C5 C6 C14 110.1(6) . . ?
C21 C6 C14 106.1(6) . . ?
C7 C6 C14 108.8(6) . . ?
C8 C7 C6 118.6(6) . . ?
C8 C7 H7A 107.7 . . ?
C6 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
C6 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C13 C8 C9 118.5(8) . . ?
C13 C8 C7 121.5(7) . . ?
C9 C8 C7 120.0(7) . . ?
C10 C9 C8 119.5(8) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 122.2(8) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 118.7(8) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 119.6(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C8 121.5(8) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C15 C14 C6 116.1(6) . . ?
C15 C14 H14A 108.3 . . ?
C6 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C6 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C20 117.6(8) . . ?
C16 C15 C14 121.7(8) . . ?
C20 C15 C14 120.7(8) . . ?
C15 C16 C17 121.7(8) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 119.2(9) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C17 120.0(9) . . ?
C19 C18 H18 120 . . ?
C17 C18 H18 120 . . ?
C18 C19 C20 120.0(9) . . ?
C18 C19 H19 120 . . ?
C20 C19 H19 120 . . ?
C15 C20 C19 121.4(9) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
N2 C21 C6 115.6(6) . . ?
N2 C21 H21A 108.4 . . ?
C6 C21 H21A 108.4 . . ?
N2 C21 H21B 108.4 . . ?
C6 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C23 C22 N2 120.8(7) . . ?
C23 C22 C27 117.9(7) . . ?
N2 C22 C27 121.2(7) . . ?
C24 C23 C22 120.4(7) . . ?
C24 C23 C28 117.6(7) . . ?
C22 C23 C28 121.9(7) . . ?
C23 C24 C25 121.3(8) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 119.5(7) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.5(8) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 119.0(7) . . ?
C26 C27 C31 119.0(7) . . ?
C22 C27 C31 121.9(7) . . ?
C30 C28 C23 109.7(6) . . ?
C30 C28 C29 109.7(6) . . ?
C23 C28 C29 111.8(6) . . ?
C30 C28 H28 108.5 . . ?
C23 C28 H28 108.5 . . ?
C29 C28 H28 108.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C33 112.8(6) . . ?
C27 C31 C32 109.8(6) . . ?
C33 C31 C32 110.6(6) . . ?
C27 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
C32 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 H38A 109.5 . . ?
N5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C5 N1 C1 117.9(7) . . ?
C5 N1 Zr1 131.1(6) . . ?
C1 N1 Zr1 109.3(5) . . ?
C22 N2 C21 114.4(6) . . ?
C22 N2 Zr1 125.2(4) . . ?
C21 N2 Zr1 112.9(4) . . ?
C34 N3 C35 108.6(6) . . ?
C34 N3 Zr1 125.9(5) . . ?
C35 N3 Zr1 125.5(5) . . ?
C37 N4 C36 107.8(7) . . ?
C37 N4 Zr1 122.0(5) . . ?
C36 N4 Zr1 130.1(6) . . ?
C39 N5 C38 109.0(6) . . ?
C39 N5 Zr1 129.2(5) . . ?
C38 N5 Zr1 121.5(5) . . ?
N5 Zr1 N3 113.7(2) . . ?
N5 Zr1 N4 93.9(2) . . ?
N3 Zr1 N4 97.2(2) . . ?
N5 Zr1 N2 125.6(2) . . ?
N3 Zr1 N2 114.1(2) . . ?
N4 Zr1 N2 104.3(2) . . ?
N5 Zr1 N1 81.0(2) . . ?
N3 Zr1 N1 87.8(2) . . ?
N4 Zr1 N1 174.0(2) . . ?
N2 Zr1 N1 76.5(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C35 H35B N1 0.98 2.69 3.267(10) 118.2 .
C36 H36B N5 0.98 2.64 3.262(10) 121.3 .

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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

data_YCs
_database_code_depnum_ccdc_archive 'CCDC 1508422'
_audit_update_record             
;
2016-11-24 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_date             2016-09-19T16:05:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C52 H75 N2 O Si2 Y'
_chemical_formula_moiety         'C45 H67 N2 O Si2 Y, C7 H8'
_chemical_formula_weight         889.23

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_cell_length_a                   10.2449(7)
_cell_length_b                   18.0995(12)
_cell_length_c                   26.6375(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.6850(10)
_cell_angle_gamma                90
_cell_volume                     4915.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      32.72
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_description       'colorless prism'
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             1904

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.873

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_number            55550
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         7.604
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.98
_reflns_number_total             14055
_reflns_number_gt                11425
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Giacovazzo, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+1.4117P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14055
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.065

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.31440(15) 0.28297(8) 0.58948(6) 0.0213(3) Uani 1 d . .
H1 H 0.3004 0.2311 0.5904 0.026 Uiso 1 calc . .
C2 C 0.21373(15) 0.32645(9) 0.56854(6) 0.0233(3) Uani 1 d . .
H2 H 0.1328 0.3056 0.5548 0.028 Uiso 1 calc . .
C3 C 0.23494(15) 0.40161(8) 0.56823(6) 0.0222(3) Uani 1 d . .
H3 H 0.1676 0.4341 0.5546 0.027 Uiso 1 calc . .
C4 C 0.35440(14) 0.42921(8) 0.58775(5) 0.0189(3) Uani 1 d . .
H4 H 0.3693 0.481 0.5877 0.023 Uiso 1 calc . .
C5 C 0.45334(13) 0.38210(7) 0.60758(5) 0.0146(3) Uani 1 d . .
C6 C 0.58643(13) 0.41183(7) 0.62822(5) 0.0148(3) Uani 1 d . .
C7 C 0.57636(14) 0.44754(7) 0.68078(5) 0.0170(3) Uani 1 d . .
H7A H 0.5412 0.4099 0.7028 0.02 Uiso 1 calc . .
H7B H 0.6663 0.4597 0.6956 0.02 Uiso 1 calc . .
C8 C 0.49384(15) 0.51586(8) 0.68251(5) 0.0196(3) Uani 1 d . .
C9 C 0.36420(16) 0.51107(9) 0.69323(6) 0.0258(3) Uani 1 d . .
H9 H 0.3275 0.464 0.6991 0.031 Uiso 1 calc . .
C10 C 0.28778(19) 0.57364(10) 0.69551(7) 0.0357(4) Uani 1 d . .
H10 H 0.1992 0.5694 0.7028 0.043 Uiso 1 calc . .
C11 C 0.3401(2) 0.64225(10) 0.68717(7) 0.0365(4) Uani 1 d . .
H11 H 0.2873 0.6852 0.6883 0.044 Uiso 1 calc . .
C12 C 0.4684(2) 0.64830(9) 0.67728(7) 0.0325(4) Uani 1 d . .
H12 H 0.5049 0.6956 0.6719 0.039 Uiso 1 calc . .
C13 C 0.54502(17) 0.58549(8) 0.67511(6) 0.0233(3) Uani 1 d . .
H13 H 0.634 0.5902 0.6684 0.028 Uiso 1 calc . .
C14 C 0.63624(14) 0.47065(7) 0.59242(5) 0.0164(3) Uani 1 d . .
H14A H 0.5638 0.5058 0.5831 0.02 Uiso 1 calc . .
H14B H 0.7079 0.4987 0.6114 0.02 Uiso 1 calc . .
C15 C 0.68563(14) 0.44262(7) 0.54455(5) 0.0170(3) Uani 1 d . .
C16 C 0.60280(15) 0.41301(8) 0.50518(5) 0.0200(3) Uani 1 d . .
H16 H 0.5115 0.4093 0.5084 0.024 Uiso 1 calc . .
C17 C 0.65124(16) 0.38881(8) 0.46135(5) 0.0216(3) Uani 1 d . .
H17 H 0.5932 0.3684 0.435 0.026 Uiso 1 calc . .
C18 C 0.78347(17) 0.39421(8) 0.45579(6) 0.0237(3) Uani 1 d . .
H18 H 0.8165 0.3779 0.4256 0.028 Uiso 1 calc . .
C19 C 0.86697(16) 0.42348(8) 0.49442(6) 0.0237(3) Uani 1 d . .
H19 H 0.9581 0.4272 0.4909 0.028 Uiso 1 calc . .
C20 C 0.81854(15) 0.44745(8) 0.53831(6) 0.0205(3) Uani 1 d . .
H20 H 0.8772 0.4676 0.5647 0.025 Uiso 1 calc . .
C21 C 0.69396(13) 0.35158(7) 0.63471(5) 0.0147(3) Uani 1 d . .
H21A H 0.6918 0.3239 0.6026 0.018 Uiso 1 calc . .
H21B H 0.78 0.3768 0.6398 0.018 Uiso 1 calc . .
C22 C 0.75223(14) 0.31386(7) 0.72280(5) 0.0154(3) Uani 1 d . .
C23 C 0.68396(14) 0.30097(7) 0.76587(5) 0.0178(3) Uani 1 d . .
C24 C 0.74415(16) 0.31459(9) 0.81374(6) 0.0225(3) Uani 1 d . .
H24 H 0.6976 0.3047 0.8421 0.027 Uiso 1 calc . .
C25 C 0.86995(16) 0.34212(9) 0.82139(6) 0.0262(3) Uani 1 d . .
H25 H 0.9086 0.3534 0.8544 0.031 Uiso 1 calc . .
C26 C 0.93791(16) 0.35285(9) 0.78015(6) 0.0249(3) Uani 1 d . .
H26 H 1.0249 0.3716 0.7852 0.03 Uiso 1 calc . .
C27 C 0.88448(14) 0.33738(8) 0.73137(6) 0.0196(3) Uani 1 d . .
C28 C 0.54662(15) 0.26962(9) 0.76185(6) 0.0216(3) Uani 1 d . .
H28 H 0.5126 0.2686 0.7254 0.026 Uiso 1 calc . .
C29 C 0.45227(17) 0.31595(11) 0.78990(7) 0.0308(4) Uani 1 d . .
H29A H 0.4823 0.3166 0.826 0.046 Uiso 1 calc . .
H29B H 0.3642 0.2944 0.7849 0.046 Uiso 1 calc . .
H29C H 0.4498 0.3666 0.7768 0.046 Uiso 1 calc . .
C30 C 0.54917(19) 0.19045(9) 0.78144(7) 0.0306(4) Uani 1 d . .
H30A H 0.6097 0.161 0.7634 0.046 Uiso 1 calc . .
H30B H 0.4609 0.1692 0.776 0.046 Uiso 1 calc . .
H30C H 0.5785 0.1902 0.8176 0.046 Uiso 1 calc . .
C31 C 0.97638(15) 0.34269(10) 0.69027(6) 0.0256(3) Uani 1 d . .
H31 H 0.9305 0.3214 0.6587 0.031 Uiso 1 calc . .
C32 C 1.01106(18) 0.42287(11) 0.67977(7) 0.0349(4) Uani 1 d . .
H32A H 0.9306 0.4506 0.6696 0.052 Uiso 1 calc . .
H32B H 1.0688 0.4245 0.6526 0.052 Uiso 1 calc . .
H32C H 1.056 0.4449 0.7104 0.052 Uiso 1 calc . .
C33 C 1.10291(17) 0.29844(13) 0.70367(8) 0.0406(5) Uani 1 d . .
H33A H 1.1551 0.3223 0.732 0.061 Uiso 1 calc . .
H33B H 1.1537 0.2968 0.6744 0.061 Uiso 1 calc . .
H33C H 1.0807 0.248 0.7132 0.061 Uiso 1 calc . .
C34 C 0.40649(16) 0.12748(8) 0.66257(6) 0.0232(3) Uani 1 d . .
H34A H 0.442 0.1048 0.6949 0.028 Uiso 1 calc . .
H34B H 0.3344 0.1606 0.6704 0.028 Uiso 1 calc . .
C35 C 0.20014(18) 0.08877(10) 0.57616(7) 0.0318(4) Uani 1 d . .
H35A H 0.1386 0.1191 0.5931 0.048 Uiso 1 calc . .
H35B H 0.153 0.0473 0.5591 0.048 Uiso 1 calc . .
H35C H 0.2404 0.1189 0.5513 0.048 Uiso 1 calc . .
C36 C 0.25504(17) -0.02059(9) 0.66111(7) 0.0293(4) Uani 1 d . .
H36A H 0.3227 -0.0429 0.685 0.044 Uiso 1 calc . .
H36B H 0.2159 -0.0587 0.6382 0.044 Uiso 1 calc . .
H36C H 0.1869 0.0015 0.6797 0.044 Uiso 1 calc . .
C37 C 0.45265(19) 0.00349(10) 0.58782(8) 0.0354(4) Uani 1 d . .
H37A H 0.5043 0.0398 0.5709 0.053 Uiso 1 calc . .
H37B H 0.4063 -0.0289 0.5625 0.053 Uiso 1 calc . .
H37C H 0.5112 -0.0261 0.6112 0.053 Uiso 1 calc . .
C38 C 0.60094(15) 0.19284(8) 0.54803(6) 0.0213(3) Uani 1 d . .
H38A H 0.5334 0.1563 0.5356 0.026 Uiso 1 calc . .
H38B H 0.5719 0.2406 0.5327 0.026 Uiso 1 calc . .
C39 C 0.88901(16) 0.22606(9) 0.54309(6) 0.0257(3) Uani 1 d . .
H39A H 0.8683 0.2783 0.5367 0.039 Uiso 1 calc . .
H39B H 0.9663 0.2125 0.5262 0.039 Uiso 1 calc . .
H39C H 0.9072 0.2179 0.5795 0.039 Uiso 1 calc . .
C40 C 0.72517(18) 0.18074(9) 0.44791(6) 0.0277(3) Uani 1 d . .
H40A H 0.6437 0.1568 0.4339 0.042 Uiso 1 calc . .
H40B H 0.7997 0.1585 0.4331 0.042 Uiso 1 calc . .
H40C H 0.7211 0.2336 0.4401 0.042 Uiso 1 calc . .
C41 C 0.79212(18) 0.06958(8) 0.53183(6) 0.0271(3) Uani 1 d . .
H41A H 0.8177 0.0638 0.568 0.041 Uiso 1 calc . .
H41B H 0.8658 0.0558 0.5129 0.041 Uiso 1 calc . .
H41C H 0.7169 0.0376 0.5217 0.041 Uiso 1 calc . .
C42 C 0.7241(2) 0.04694(11) 0.68873(15) 0.0801(10) Uani 1 d . .
H42A H 0.6564 0.0205 0.6665 0.096 Uiso 1 calc . .
H42B H 0.7011 0.0437 0.7239 0.096 Uiso 1 calc . .
C43 C 0.8531(3) 0.01447(11) 0.68472(9) 0.0568(7) Uani 1 d . .
H43A H 0.8527 -0.0149 0.6533 0.068 Uiso 1 calc . .
H43B H 0.8783 -0.0182 0.7139 0.068 Uiso 1 calc . .
C44 C 0.9470(2) 0.07836(13) 0.68405(8) 0.0463(5) Uani 1 d . .
H44A H 1.0174 0.0746 0.7122 0.056 Uiso 1 calc . .
H44B H 0.9874 0.0801 0.6518 0.056 Uiso 1 calc . .
C45 C 0.86331(17) 0.14541(10) 0.68994(8) 0.0369(4) Uani 1 d . .
H45A H 0.8702 0.1617 0.7256 0.044 Uiso 1 calc . .
H45B H 0.8907 0.1866 0.6689 0.044 Uiso 1 calc . .
C46 C 0.0876(2) 0.12093(10) 0.43946(7) 0.0334(4) Uani 1 d . .
H46A H 0.0345 0.1167 0.468 0.05 Uiso 1 calc . .
H46B H 0.155 0.0823 0.442 0.05 Uiso 1 calc . .
H46C H 0.0311 0.1151 0.4078 0.05 Uiso 1 calc . .
C47 C 0.15194(17) 0.19534(9) 0.44049(6) 0.0250(3) Uani 1 d . .
C48 C 0.08029(17) 0.25909(9) 0.43011(6) 0.0261(3) Uani 1 d . .
H48 H -0.0124 0.2562 0.4235 0.031 Uiso 1 calc . .
C49 C 0.14180(18) 0.32724(9) 0.42926(6) 0.0289(4) Uani 1 d . .
H49 H 0.0914 0.3707 0.422 0.035 Uiso 1 calc . .
C50 C 0.2761(2) 0.33183(10) 0.43893(6) 0.0334(4) Uani 1 d . .
H50 H 0.3189 0.3783 0.4382 0.04 Uiso 1 calc . .
C51 C 0.34784(18) 0.26837(11) 0.44970(7) 0.0341(4) Uani 1 d . .
H51 H 0.4405 0.2712 0.4566 0.041 Uiso 1 calc . .
C52 C 0.28657(18) 0.20133(10) 0.45056(6) 0.0291(4) Uani 1 d . .
H52 H 0.3373 0.1581 0.4582 0.035 Uiso 1 calc . .
N1 N 0.43133(12) 0.30897(6) 0.60871(4) 0.0166(2) Uani 1 d . .
N2 N 0.68824(12) 0.29806(6) 0.67520(4) 0.0157(2) Uani 1 d . .
O1 O 0.73178(12) 0.12285(6) 0.67353(5) 0.0301(3) Uani 1 d . .
Si1 Si 0.33063(4) 0.05269(2) 0.62376(2) 0.02004(8) Uani 1 d . .
Si2 Si 0.74626(4) 0.16780(2) 0.51802(2) 0.01924(8) Uani 1 d . .
Y1 Y 0.57795(2) 0.20612(2) 0.63583(2) 0.01573(3) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3407(19) . ?
C1 C2 1.371(2) . ?
C1 H1 0.95 . ?
C2 C3 1.378(2) . ?
C2 H2 0.95 . ?
C3 C4 1.375(2) . ?
C3 H3 0.95 . ?
C4 C5 1.3884(19) . ?
C4 H4 0.95 . ?
C5 N1 1.3434(17) . ?
C5 C6 1.5174(19) . ?
C6 C21 1.5477(19) . ?
C6 C14 1.5489(18) . ?
C6 C7 1.5547(19) . ?
C7 C8 1.501(2) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 C13 1.387(2) . ?
C8 C9 1.389(2) . ?
C9 C10 1.381(2) . ?
C9 H9 0.95 . ?
C10 C11 1.379(3) . ?
C10 H10 0.95 . ?
C11 C12 1.371(3) . ?
C11 H11 0.95 . ?
C12 C13 1.386(2) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 C15 1.5057(19) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.389(2) . ?
C15 C20 1.391(2) . ?
C16 C17 1.384(2) . ?
C16 H16 0.95 . ?
C17 C18 1.381(2) . ?
C17 H17 0.95 . ?
C18 C19 1.377(2) . ?
C18 H18 0.95 . ?
C19 C20 1.384(2) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 N2 1.4551(17) . ?
C21 Y1 2.8899(13) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 N2 1.3980(17) . ?
C22 C27 1.417(2) . ?
C22 C23 1.421(2) . ?
C23 C24 1.383(2) . ?
C23 C28 1.511(2) . ?
C24 C25 1.378(2) . ?
C24 H24 0.95 . ?
C25 C26 1.371(2) . ?
C25 H25 0.95 . ?
C26 C27 1.388(2) . ?
C26 H26 0.95 . ?
C27 C31 1.516(2) . ?
C28 C30 1.524(2) . ?
C28 C29 1.529(2) . ?
C28 H28 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.527(2) . ?
C31 C33 1.535(2) . ?
C31 H31 1 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 Si1 1.8292(15) . ?
C34 Y1 2.4221(16) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 Si1 1.8670(18) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 Si1 1.8711(17) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 Si1 1.8733(19) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 Si2 1.8157(16) . ?
C38 Y1 2.3859(15) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 Si2 1.8717(17) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 Si2 1.8732(17) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 Si2 1.8661(16) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 O1 1.437(2) . ?
C42 C43 1.459(4) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.506(4) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C45 1.503(3) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 O1 1.434(2) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 C47 1.499(2) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 C48 1.381(2) . ?
C47 C52 1.383(3) . ?
C48 C49 1.386(2) . ?
C48 H48 0.95 . ?
C49 C50 1.377(3) . ?
C49 H49 0.95 . ?
C50 C51 1.379(3) . ?
C50 H50 0.95 . ?
C51 C52 1.367(3) . ?
C51 H51 0.95 . ?
C52 H52 0.95 . ?
N1 Y1 2.4553(12) . ?
N2 Y1 2.2161(11) . ?
O1 Y1 2.3345(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
N1 C1 C2 124.17(14) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 117.16(14) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C4 C3 C2 119.42(14) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.63(13) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 119.72(12) . . ?
N1 C5 C6 119.22(12) . . ?
C4 C5 C6 121.06(12) . . ?
C5 C6 C21 113.24(11) . . ?
C5 C6 C14 111.09(11) . . ?
C21 C6 C14 106.19(11) . . ?
C5 C6 C7 109.66(11) . . ?
C21 C6 C7 107.60(10) . . ?
C14 C6 C7 108.90(11) . . ?
C8 C7 C6 117.25(11) . . ?
C8 C7 H7A 108 . . ?
C6 C7 H7A 108 . . ?
C8 C7 H7B 108 . . ?
C6 C7 H7B 108 . . ?
H7A C7 H7B 107.2 . . ?
C13 C8 C9 117.96(14) . . ?
C13 C8 C7 121.48(14) . . ?
C9 C8 C7 120.53(13) . . ?
C10 C9 C8 121.04(16) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.01(17) . . ?
C11 C10 H10 120 . . ?
C9 C10 H10 120 . . ?
C12 C11 C10 119.89(16) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.02(16) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C12 C13 C8 121.07(16) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 C6 116.65(11) . . ?
C15 C14 H14A 108.1 . . ?
C6 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C6 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C16 C15 C20 117.77(13) . . ?
C16 C15 C14 122.53(13) . . ?
C20 C15 C14 119.68(13) . . ?
C17 C16 C15 121.03(14) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.38(14) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.36(14) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.23(15) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 121.22(14) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
N2 C21 C6 118.13(11) . . ?
N2 C21 Y1 48.64(6) . . ?
C6 C21 Y1 110.74(8) . . ?
N2 C21 H21A 107.8 . . ?
C6 C21 H21A 107.8 . . ?
Y1 C21 H21A 64.8 . . ?
N2 C21 H21B 107.8 . . ?
C6 C21 H21B 107.8 . . ?
Y1 C21 H21B 141.2 . . ?
H21A C21 H21B 107.1 . . ?
N2 C22 C27 124.24(13) . . ?
N2 C22 C23 118.34(12) . . ?
C27 C22 C23 117.29(12) . . ?
C24 C23 C22 120.34(14) . . ?
C24 C23 C28 117.34(13) . . ?
C22 C23 C28 122.27(12) . . ?
C25 C24 C23 121.74(15) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 118.32(14) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C27 122.48(14) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C22 119.59(14) . . ?
C26 C27 C31 116.60(13) . . ?
C22 C27 C31 123.71(13) . . ?
C23 C28 C30 110.15(13) . . ?
C23 C28 C29 112.88(13) . . ?
C30 C28 C29 109.79(14) . . ?
C23 C28 H28 108 . . ?
C30 C28 H28 108 . . ?
C29 C28 H28 108 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C32 111.41(14) . . ?
C27 C31 C33 111.69(13) . . ?
C32 C31 C33 109.39(14) . . ?
C27 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 Y1 123.27(8) . . ?
Si1 C34 H34A 106.5 . . ?
Y1 C34 H34A 106.5 . . ?
Si1 C34 H34B 106.5 . . ?
Y1 C34 H34B 106.5 . . ?
H34A C34 H34B 106.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 Y1 128.44(8) . . ?
Si2 C38 H38A 105.2 . . ?
Y1 C38 H38A 105.2 . . ?
Si2 C38 H38B 105.2 . . ?
Y1 C38 H38B 105.2 . . ?
H38A C38 H38B 105.9 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 C43 106.8(2) . . ?
O1 C42 H42A 110.4 . . ?
C43 C42 H42A 110.4 . . ?
O1 C42 H42B 110.4 . . ?
C43 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C42 C43 C44 106.03(17) . . ?
C42 C43 H43A 110.5 . . ?
C44 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
C44 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C45 C44 C43 104.28(17) . . ?
C45 C44 H44A 110.9 . . ?
C43 C44 H44A 110.9 . . ?
C45 C44 H44B 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
O1 C45 C44 105.48(16) . . ?
O1 C45 H45A 110.6 . . ?
C44 C45 H45A 110.6 . . ?
O1 C45 H45B 110.6 . . ?
C44 C45 H45B 110.6 . . ?
H45A C45 H45B 108.8 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 118.26(15) . . ?
C48 C47 C46 121.53(16) . . ?
C52 C47 C46 120.18(15) . . ?
C47 C48 C49 120.88(16) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C48 119.86(16) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 119.42(17) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 120.43(17) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C47 121.13(16) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
C1 N1 C5 118.87(12) . . ?
C1 N1 Y1 110.10(9) . . ?
C5 N1 Y1 130.88(9) . . ?
C22 N2 C21 119.11(11) . . ?
C22 N2 Y1 138.94(9) . . ?
C21 N2 Y1 101.84(8) . . ?
C45 O1 C42 105.20(14) . . ?
C45 O1 Y1 121.41(9) . . ?
C42 O1 Y1 133.25(12) . . ?
C34 Si1 C35 111.13(8) . . ?
C34 Si1 C36 113.52(8) . . ?
C35 Si1 C36 107.63(8) . . ?
C34 Si1 C37 111.89(8) . . ?
C35 Si1 C37 106.76(9) . . ?
C36 Si1 C37 105.50(8) . . ?
C38 Si2 C41 110.63(8) . . ?
C38 Si2 C39 110.37(7) . . ?
C41 Si2 C39 107.08(8) . . ?
C38 Si2 C40 112.90(8) . . ?
C41 Si2 C40 108.51(8) . . ?
C39 Si2 C40 107.11(8) . . ?
N2 Y1 O1 89.45(4) . . ?
N2 Y1 C38 116.38(5) . . ?
O1 Y1 C38 103.22(5) . . ?
N2 Y1 C34 130.75(5) . . ?
O1 Y1 C34 88.43(5) . . ?
C38 Y1 C34 111.96(5) . . ?
N2 Y1 N1 80.69(4) . . ?
O1 Y1 N1 169.50(4) . . ?
C38 Y1 N1 84.54(5) . . ?
C34 Y1 N1 95.26(5) . . ?
N2 Y1 C21 29.52(4) . . ?
O1 Y1 C21 109.38(4) . . ?
C38 Y1 C21 90.06(5) . . ?
C34 Y1 C21 148.14(5) . . ?
N1 Y1 C21 63.03(4) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
