# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ga_lm11_5
_database_code_depnum_ccdc_archive 'CCDC 1826625'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;
_audit_creation_date             2016-08-22

_audit_block_code                ga_lm11
_audit_block_refno               2754
_audit_block_usercomment         'LM034 yellow block'


_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:44:14 for OlexSys, GUI svn.r5381)
;

# start Validation Reply Form
_vrf_PLAT910_ga_lm11_5           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: limited by diffractometer
;
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H59 Cl N2 P2 Zr'
_chemical_formula_sum            'C40 H59 Cl N2 P2 Zr'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         756.50
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C40 H59 Cl1 N2 P2 Zr1'
_chemical_oxdiff_usercomment     'LM034 yellow block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   11.9355(4)
_cell_length_b                   12.1743(4)
_cell_length_c                   15.3187(4)
_cell_angle_alpha                112.686(3)
_cell_angle_beta                 97.711(2)
_cell_angle_gamma                98.630(3)
_cell_volume                     1984.94(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3497
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      26.3370
_cell_measurement_theta_min      3.3720
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18410
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.170
_diffrn_reflns_theta_max         25.170
_diffrn_reflns_theta_min         2.911
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  97.00   0.50   10.00    --   28.00  57.00 150.00  182
  2  ω    -43.00  60.00   0.50   10.00    --   28.00 -77.00 120.00  206
  3  ω    -20.00  72.00   0.50   10.00    --   28.00 -99.00 -60.00  184
  4  ω    -41.00  50.00   0.50   10.00    --   28.00 -57.00   0.00  182
  5  ω    -41.00  50.00   0.50   10.00    --   28.00 -57.00-180.00  182
  6  ω     -4.00  66.50   0.50   10.00    --   28.00  77.00  60.00  141
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0341998000
_diffrn_orient_matrix_UB_12      -0.0414771000
_diffrn_orient_matrix_UB_13      0.0038237000
_diffrn_orient_matrix_UB_21      -0.0506713000
_diffrn_orient_matrix_UB_22      -0.0418537000
_diffrn_orient_matrix_UB_23      -0.0039428000
_diffrn_orient_matrix_UB_31      -0.0065551000
_diffrn_orient_matrix_UB_32      -0.0268732000
_diffrn_orient_matrix_UB_33      -0.0510393000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6167
_reflns_number_total             7999
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
 2-component twin. hkl data include singles and
 composites from the major component only (see *_oxdiff_twin_*).
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-17); encifer 1.5.2 (CCDC, 2016)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2018/1
_computing_structure_solution    'DIRDIF (Beurskens et al., 1999-2008)'
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7999
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0684
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6635(15)
 0.3365(15)
2. 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
3.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C30(H30), C33(H33)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C9(H9), C11(H11), C37(H37), C38(H38), C39(H39)
3.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.06083(2) 0.40070(2) 0.65004(2) 0.01190(8) Uani 1 1 d . . . . .
Cl1 Cl 0.13147(5) 0.55237(6) 0.58903(4) 0.01276(15) Uani 1 1 d . . . . .
P1 P 0.26758(6) 0.49049(6) 0.78846(5) 0.01376(17) Uani 1 1 d . . . . .
P2 P -0.08532(6) 0.53523(6) 0.73877(5) 0.01419(17) Uani 1 1 d . . . . .
N1 N 0.04084(17) 0.31513(18) 0.75061(15) 0.0108(5) Uani 1 1 d . . . . .
N2 N 0.02284(18) 0.23042(19) 0.52143(15) 0.0150(5) Uani 1 1 d . . . . .
C2 C -0.0750(2) 0.2654(2) 0.74287(18) 0.0110(6) Uani 1 1 d . . . . .
C3 C -0.1684(2) 0.2862(2) 0.68915(18) 0.0131(6) Uani 1 1 d . . . . .
C4 C -0.2768(2) 0.2159(2) 0.67890(19) 0.0153(6) Uani 1 1 d . . . . .
H4 H -0.341844 0.222893 0.639796 0.018 Uiso 1 1 calc R . . . .
C5 C -0.2949(2) 0.1345(2) 0.72391(19) 0.0144(6) Uani 1 1 d . . . . .
C6 C -0.2004(2) 0.1242(2) 0.78200(18) 0.0141(6) Uani 1 1 d . . . . .
H6 H -0.211421 0.072975 0.815184 0.017 Uiso 1 1 calc R . . . .
C7 C -0.0890(2) 0.1896(2) 0.79143(18) 0.0129(6) Uani 1 1 d . . . . .
C8 C 0.0278(2) 0.1915(2) 0.83447(18) 0.0118(6) Uani 1 1 d . . . . .
C9 C 0.0731(2) 0.1316(2) 0.88817(18) 0.0139(6) Uani 1 1 d . . . . .
H9 H 0.022151 0.080457 0.906453 0.017 Uiso 1 1 calc R . . . .
C10 C 0.1922(2) 0.1469(2) 0.91480(19) 0.0148(6) Uani 1 1 d . . . . .
C11 C 0.2642(2) 0.2237(2) 0.88555(18) 0.0137(6) Uani 1 1 d . . . . .
H11 H 0.345697 0.234867 0.904191 0.016 Uiso 1 1 calc R . . . .
C12 C 0.2236(2) 0.2835(2) 0.83151(18) 0.0116(6) Uani 1 1 d . . . . .
C13 C 0.1025(2) 0.2679(2) 0.80665(17) 0.0116(6) Uani 1 1 d . . . . .
C14 C 0.3061(2) 0.3524(2) 0.79425(19) 0.0140(6) Uani 1 1 d . . . . .
H14A H 0.311244 0.296618 0.728534 0.017 Uiso 1 1 calc R . . . .
H14B H 0.384125 0.376009 0.836321 0.017 Uiso 1 1 calc R . . . .
C15 C -0.1412(2) 0.3794(2) 0.65022(19) 0.0153(6) Uani 1 1 d . . . . .
H15 H -0.193(2) 0.371(2) 0.6014(19) 0.018 Uiso 1 1 d R . . . .
C16 C -0.4169(2) 0.0560(2) 0.7046(2) 0.0178(6) Uani 1 1 d . . . . .
C17 C -0.5095(2) 0.1324(3) 0.7099(2) 0.0318(8) Uani 1 1 d . . . . .
H17A H -0.491165 0.201969 0.773248 0.048 Uiso 1 1 calc GR . . . .
H17B H -0.585664 0.081645 0.701035 0.048 Uiso 1 1 calc GR . . . .
H17C H -0.510540 0.162113 0.658862 0.048 Uiso 1 1 calc GR . . . .
C18 C -0.4273(2) -0.0011(3) 0.7763(2) 0.0307(8) Uani 1 1 d . . . . .
H18A H -0.376341 -0.058873 0.767928 0.046 Uiso 1 1 calc GR . . . .
H18B H -0.507682 -0.044305 0.764821 0.046 Uiso 1 1 calc GR . . . .
H18C H -0.404507 0.062961 0.842360 0.046 Uiso 1 1 calc GR . . . .
C19 C -0.4423(3) -0.0487(3) 0.6026(2) 0.0355(9) Uani 1 1 d . . . . .
H19A H -0.433860 -0.014603 0.554805 0.053 Uiso 1 1 calc GR . . . .
H19B H -0.521603 -0.096355 0.587832 0.053 Uiso 1 1 calc GR . . . .
H19C H -0.387506 -0.101690 0.600385 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.2487(2) 0.0794(2) 0.96794(19) 0.0158(6) Uani 1 1 d . . . . .
C21 C 0.3352(2) 0.1698(3) 1.0605(2) 0.0288(8) Uani 1 1 d . . . . .
H21A H 0.394347 0.219141 1.044033 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.372368 0.124769 1.092531 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.294147 0.223405 1.104233 0.043 Uiso 1 1 calc GR . . . .
C22 C 0.1600(2) 0.0028(3) 0.9972(2) 0.0210(7) Uani 1 1 d . . . . .
H22A H 0.116242 0.055704 1.038282 0.031 Uiso 1 1 calc GR . . . .
H22B H 0.200473 -0.036274 1.033025 0.031 Uiso 1 1 calc GR . . . .
H22C H 0.106669 -0.059927 0.939014 0.031 Uiso 1 1 calc GR . . . .
C23 C 0.3141(3) -0.0054(3) 0.9022(2) 0.0305(8) Uani 1 1 d . . . . .
H23A H 0.259033 -0.067369 0.844657 0.046 Uiso 1 1 calc GR . . . .
H23B H 0.354276 -0.045393 0.937308 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.370853 0.042308 0.882389 0.046 Uiso 1 1 calc GR . . . .
C24 C 0.4018(2) 0.5575(2) 0.7617(2) 0.0180(6) Uani 1 1 d . . . . .
H24 H 0.468749 0.564536 0.811813 0.022 Uiso 1 1 calc R . . . .
C25 C 0.4027(2) 0.6851(3) 0.7658(2) 0.0263(7) Uani 1 1 d . . . . .
H25A H 0.334696 0.681737 0.720373 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.473360 0.714532 0.748018 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.400526 0.740755 0.831534 0.039 Uiso 1 1 calc GR . . . .
C26 C 0.4190(2) 0.4728(3) 0.6629(2) 0.0274(7) Uani 1 1 d . . . . .
H26A H 0.426396 0.393966 0.663461 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.489558 0.509622 0.649217 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.352158 0.460534 0.612773 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.2643(2) 0.5814(2) 0.91663(18) 0.0187(7) Uani 1 1 d . . . . .
H27 H 0.204369 0.529886 0.932848 0.022 Uiso 1 1 calc R . . . .
C28 C 0.2227(3) 0.6991(3) 0.9333(2) 0.0301(8) Uani 1 1 d . . . . .
H28A H 0.285529 0.760739 0.932947 0.045 Uiso 1 1 calc GR . . . .
H28B H 0.199798 0.729235 0.996020 0.045 Uiso 1 1 calc GR . . . .
H28C H 0.156084 0.683037 0.881729 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.3762(3) 0.6056(3) 0.9888(2) 0.0313(8) Uani 1 1 d . . . . .
H29A H 0.398072 0.528064 0.979636 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.364303 0.645516 1.054837 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.438119 0.658727 0.978198 0.047 Uiso 1 1 calc GR . . . .
C30 C -0.1263(2) 0.6309(2) 0.67609(19) 0.0184(6) Uani 1 1 d . . . . .
H30 H -0.097895 0.601454 0.614326 0.022 Uiso 1 1 calc R . . . .
C31 C -0.0587(3) 0.7633(2) 0.7352(2) 0.0282(8) Uani 1 1 d . . . . .
H31A H -0.083602 0.797008 0.796809 0.042 Uiso 1 1 calc GR . . . .
H31B H -0.073763 0.812231 0.698730 0.042 Uiso 1 1 calc GR . . . .
H31C H 0.024441 0.765306 0.747804 0.042 Uiso 1 1 calc GR . . . .
C32 C -0.2553(2) 0.6252(3) 0.6474(2) 0.0286(8) Uani 1 1 d . . . . .
H32A H -0.297008 0.539763 0.612146 0.043 Uiso 1 1 calc GR . . . .
H32B H -0.266276 0.668704 0.605868 0.043 Uiso 1 1 calc GR . . . .
H32C H -0.285460 0.663458 0.705719 0.043 Uiso 1 1 calc GR . . . .
C33 C -0.1484(2) 0.5768(2) 0.84882(19) 0.0168(6) Uani 1 1 d . . . . .
H33 H -0.138140 0.667584 0.877499 0.020 Uiso 1 1 calc R . . . .
C34 C -0.0820(3) 0.5450(3) 0.9253(2) 0.0278(8) Uani 1 1 d . . . . .
H34A H -0.095005 0.456082 0.902191 0.042 Uiso 1 1 calc GR . . . .
H34B H -0.109510 0.578855 0.985625 0.042 Uiso 1 1 calc GR . . . .
H34C H 0.000985 0.579673 0.936948 0.042 Uiso 1 1 calc GR . . . .
C35 C -0.2791(2) 0.5228(3) 0.8293(2) 0.0262(7) Uani 1 1 d . . . . .
H35A H -0.320736 0.544388 0.780728 0.039 Uiso 1 1 calc GR . . . .
H35B H -0.307178 0.555961 0.889479 0.039 Uiso 1 1 calc GR . . . .
H35C H -0.292660 0.433798 0.805375 0.039 Uiso 1 1 calc GR . . . .
C36 C 0.1350(2) 0.2464(2) 0.56068(19) 0.0169(6) Uani 1 1 d . . . . .
C37 C 0.1927(2) 0.1535(2) 0.5191(2) 0.0212(7) Uani 1 1 d . . . . .
H37 H 0.272138 0.162400 0.544873 0.025 Uiso 1 1 calc R . . . .
C38 C 0.1329(2) 0.0488(3) 0.4405(2) 0.0228(7) Uani 1 1 d . . . . .
H38 H 0.171157 -0.015030 0.411880 0.027 Uiso 1 1 calc R . . . .
C39 C 0.0161(3) 0.0363(3) 0.4025(2) 0.0213(7) Uani 1 1 d . . . . .
H39 H -0.025097 -0.036151 0.348425 0.026 Uiso 1 1 calc R . . . .
C40 C -0.0388(2) 0.1292(2) 0.44365(19) 0.0189(7) Uani 1 1 d . . . . .
C41 C -0.1634(2) 0.1250(3) 0.4083(2) 0.0263(7) Uani 1 1 d . . . . .
H41A H -0.206336 0.129438 0.459425 0.039 Uiso 1 1 calc GR . . . .
H41B H -0.196882 0.048479 0.351069 0.039 Uiso 1 1 calc GR . . . .
H41C H -0.168578 0.194185 0.391453 0.039 Uiso 1 1 calc GR . . . .


_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
Zr1 Cl1 2.4635(7) . ?
Zr1 P1 2.7890(7) . ?
Zr1 P2 2.7110(7) . ?
Zr1 N1 2.186(2) . ?
Zr1 N2 2.171(2) . ?
Zr1 C15 2.386(3) . ?
Zr1 C36 2.242(3) . ?
P1 C14 1.839(3) . ?
P1 C24 1.855(3) . ?
P1 C27 1.854(3) . ?
P2 C15 1.810(3) . ?
P2 C30 1.851(3) . ?
P2 C33 1.861(3) . ?
N1 C2 1.393(3) . ?
N1 C13 1.396(3) . ?
N2 C36 1.344(3) . ?
N2 C40 1.356(3) . ?
C2 C3 1.409(3) . ?
C2 C7 1.397(4) . ?
C3 C4 1.393(4) . ?
C3 C15 1.487(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(4) . ?
C5 C6 1.392(3) . ?
C5 C16 1.539(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(3) . ?
C7 C8 1.454(3) . ?
C8 C9 1.400(4) . ?
C8 C13 1.415(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(3) . ?
C10 C11 1.413(4) . ?
C10 C20 1.526(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(4) . ?
C12 C13 1.408(3) . ?
C12 C14 1.508(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 0.87(3) . ?
C16 C17 1.537(4) . ?
C16 C18 1.518(4) . ?
C16 C19 1.543(4) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.533(4) . ?
C20 C22 1.531(4) . ?
C20 C23 1.530(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.528(4) . ?
C24 C26 1.530(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.527(4) . ?
C27 C29 1.525(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.536(4) . ?
C30 C32 1.527(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.531(4) . ?
C33 C35 1.540(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.398(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(4) . ?
C40 C41 1.499(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Zr1 P1 87.92(2) . . ?
Cl1 Zr1 P2 91.63(2) . . ?
P2 Zr1 P1 103.92(2) . . ?
N1 Zr1 Cl1 159.49(6) . . ?
N1 Zr1 P1 73.57(6) . . ?
N1 Zr1 P2 84.51(5) . . ?
N1 Zr1 C15 77.62(9) . . ?
N1 Zr1 C36 89.44(9) . . ?
N2 Zr1 Cl1 102.52(6) . . ?
N2 Zr1 P1 124.32(6) . . ?
N2 Zr1 P2 129.72(6) . . ?
N2 Zr1 N1 95.34(8) . . ?
N2 Zr1 C15 89.71(8) . . ?
N2 Zr1 C36 35.42(8) . . ?
C15 Zr1 Cl1 112.11(7) . . ?
C15 Zr1 P1 136.65(7) . . ?
C15 Zr1 P2 40.99(7) . . ?
C36 Zr1 Cl1 99.25(7) . . ?
C36 Zr1 P1 89.15(7) . . ?
C36 Zr1 P2 163.33(7) . . ?
C36 Zr1 C15 122.47(9) . . ?
C14 P1 Zr1 103.65(8) . . ?
C14 P1 C24 100.32(12) . . ?
C14 P1 C27 101.44(12) . . ?
C24 P1 Zr1 120.11(9) . . ?
C27 P1 Zr1 118.92(9) . . ?
C27 P1 C24 108.52(13) . . ?
C15 P2 Zr1 59.83(9) . . ?
C15 P2 C30 105.10(13) . . ?
C15 P2 C33 114.49(13) . . ?
C30 P2 Zr1 110.32(9) . . ?
C30 P2 C33 107.71(12) . . ?
C33 P2 Zr1 141.60(9) . . ?
C2 N1 Zr1 111.86(16) . . ?
C2 N1 C13 104.3(2) . . ?
C13 N1 Zr1 141.95(17) . . ?
C36 N2 Zr1 75.20(14) . . ?
C36 N2 C40 124.1(2) . . ?
C40 N2 Zr1 160.00(19) . . ?
N1 C2 C3 123.6(2) . . ?
N1 C2 C7 113.1(2) . . ?
C7 C2 C3 123.3(2) . . ?
C2 C3 C15 117.2(2) . . ?
C4 C3 C2 115.3(2) . . ?
C4 C3 C15 127.5(2) . . ?
C3 C4 H4 118.4 . . ?
C3 C4 C5 123.2(2) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 C16 119.6(2) . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 C16 121.5(2) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 119.1(2) . . ?
C2 C7 C8 105.2(2) . . ?
C6 C7 C8 135.3(2) . . ?
C9 C8 C7 133.7(2) . . ?
C9 C8 C13 120.6(2) . . ?
C13 C8 C7 105.6(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 117.7(2) . . ?
C9 C10 C20 123.6(2) . . ?
C11 C10 C20 118.5(2) . . ?
C10 C11 H11 117.9 . . ?
C12 C11 C10 124.2(2) . . ?
C12 C11 H11 117.9 . . ?
C11 C12 C13 116.9(2) . . ?
C11 C12 C14 120.6(2) . . ?
C13 C12 C14 122.3(2) . . ?
N1 C13 C8 111.8(2) . . ?
N1 C13 C12 127.7(2) . . ?
C12 C13 C8 120.4(2) . . ?
P1 C14 H14A 108.4 . . ?
P1 C14 H14B 108.4 . . ?
C12 C14 P1 115.47(18) . . ?
C12 C14 H14A 108.4 . . ?
C12 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
Zr1 C15 H15 123.6(17) . . ?
P2 C15 Zr1 79.18(10) . . ?
P2 C15 H15 114.8(17) . . ?
C3 C15 Zr1 104.90(17) . . ?
C3 C15 P2 116.26(19) . . ?
C3 C15 H15 113.9(18) . . ?
C5 C16 C19 108.7(2) . . ?
C17 C16 C5 111.1(2) . . ?
C17 C16 C19 109.1(2) . . ?
C18 C16 C5 112.2(2) . . ?
C18 C16 C17 108.1(2) . . ?
C18 C16 C19 107.6(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 C21 110.7(2) . . ?
C10 C20 C22 112.4(2) . . ?
C10 C20 C23 109.2(2) . . ?
C22 C20 C21 107.5(2) . . ?
C23 C20 C21 108.5(2) . . ?
C23 C20 C22 108.5(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24 107.8 . . ?
C25 C24 P1 112.77(19) . . ?
C25 C24 H24 107.8 . . ?
C25 C24 C26 110.2(2) . . ?
C26 C24 P1 110.21(18) . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27 105.5 . . ?
C28 C27 P1 113.67(19) . . ?
C28 C27 H27 105.5 . . ?
C29 C27 P1 114.71(19) . . ?
C29 C27 H27 105.5 . . ?
C29 C27 C28 111.0(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30 106.1 . . ?
C31 C30 P2 109.40(19) . . ?
C31 C30 H30 106.1 . . ?
C32 C30 P2 117.46(19) . . ?
C32 C30 H30 106.1 . . ?
C32 C30 C31 111.0(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P2 C33 H33 106.7 . . ?
C34 C33 P2 111.41(19) . . ?
C34 C33 H33 106.7 . . ?
C34 C33 C35 110.2(2) . . ?
C35 C33 P2 114.58(18) . . ?
C35 C33 H33 106.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 Zr1 69.38(14) . . ?
N2 C36 C37 118.5(2) . . ?
C37 C36 Zr1 170.7(2) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.2(3) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.7(3) . . ?
C40 C39 H39 120.1 . . ?
N2 C40 C39 118.2(3) . . ?
N2 C40 C41 117.9(2) . . ?
C39 C40 C41 123.9(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 P1 C14 C12 -65.05(19) . . . . ?
Zr1 P1 C24 C25 75.2(2) . . . . ?
Zr1 P1 C24 C26 -48.5(2) . . . . ?
Zr1 P1 C27 C28 -61.8(2) . . . . ?
Zr1 P1 C27 C29 168.96(17) . . . . ?
Zr1 P2 C15 C3 101.4(2) . . . . ?
Zr1 P2 C30 C31 -103.41(18) . . . . ?
Zr1 P2 C30 C32 128.91(19) . . . . ?
Zr1 P2 C33 C34 15.2(3) . . . . ?
Zr1 P2 C33 C35 -110.8(2) . . . . ?
Zr1 N1 C2 C3 -10.2(3) . . . . ?
Zr1 N1 C2 C7 167.92(16) . . . . ?
Zr1 N1 C13 C8 -162.06(19) . . . . ?
Zr1 N1 C13 C12 14.4(4) . . . . ?
Zr1 N2 C36 C37 174.6(3) . . . . ?
Zr1 N2 C40 C39 -163.4(4) . . . . ?
Zr1 N2 C40 C41 16.0(7) . . . . ?
N1 C2 C3 C4 171.6(2) . . . . ?
N1 C2 C3 C15 -8.5(4) . . . . ?
N1 C2 C7 C6 -173.9(2) . . . . ?
N1 C2 C7 C8 0.4(3) . . . . ?
N2 C36 C37 C38 -0.6(4) . . . . ?
C2 N1 C13 C8 -0.6(3) . . . . ?
C2 N1 C13 C12 175.9(2) . . . . ?
C2 C3 C4 C5 4.0(4) . . . . ?
C2 C3 C15 Zr1 20.0(3) . . . . ?
C2 C3 C15 P2 -65.1(3) . . . . ?
C2 C7 C8 C9 -177.0(3) . . . . ?
C2 C7 C8 C13 -0.7(3) . . . . ?
C3 C2 C7 C6 4.2(4) . . . . ?
C3 C2 C7 C8 178.5(2) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C3 C4 C5 C16 -177.2(2) . . . . ?
C4 C3 C15 Zr1 -160.0(2) . . . . ?
C4 C3 C15 P2 114.9(3) . . . . ?
C4 C5 C6 C7 -3.0(4) . . . . ?
C4 C5 C16 C17 -44.6(3) . . . . ?
C4 C5 C16 C18 -165.8(2) . . . . ?
C4 C5 C16 C19 75.4(3) . . . . ?
C5 C6 C7 C2 0.7(4) . . . . ?
C5 C6 C7 C8 -171.5(3) . . . . ?
C6 C5 C16 C17 137.8(3) . . . . ?
C6 C5 C16 C18 16.6(3) . . . . ?
C6 C5 C16 C19 -102.3(3) . . . . ?
C6 C7 C8 C9 -4.1(5) . . . . ?
C6 C7 C8 C13 172.2(3) . . . . ?
C7 C2 C3 C4 -6.4(4) . . . . ?
C7 C2 C3 C15 173.6(2) . . . . ?
C7 C8 C9 C10 175.9(3) . . . . ?
C7 C8 C13 N1 0.8(3) . . . . ?
C7 C8 C13 C12 -176.0(2) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C8 C9 C10 C20 -176.2(2) . . . . ?
C9 C8 C13 N1 177.7(2) . . . . ?
C9 C8 C13 C12 0.9(4) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C9 C10 C20 C21 -125.8(3) . . . . ?
C9 C10 C20 C22 -5.6(4) . . . . ?
C9 C10 C20 C23 114.9(3) . . . . ?
C10 C11 C12 C13 1.5(4) . . . . ?
C10 C11 C12 C14 -173.2(2) . . . . ?
C11 C10 C20 C21 58.3(3) . . . . ?
C11 C10 C20 C22 178.5(2) . . . . ?
C11 C10 C20 C23 -61.1(3) . . . . ?
C11 C12 C13 N1 -177.8(2) . . . . ?
C11 C12 C13 C8 -1.6(3) . . . . ?
C11 C12 C14 P1 -146.1(2) . . . . ?
C13 N1 C2 C3 -178.0(2) . . . . ?
C13 N1 C2 C7 0.1(3) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
C13 C12 C14 P1 39.5(3) . . . . ?
C14 P1 C24 C25 -172.3(2) . . . . ?
C14 P1 C24 C26 64.0(2) . . . . ?
C14 P1 C27 C28 -174.5(2) . . . . ?
C14 P1 C27 C29 56.2(2) . . . . ?
C14 C12 C13 N1 -3.2(4) . . . . ?
C14 C12 C13 C8 173.0(2) . . . . ?
C15 P2 C30 C31 -166.34(19) . . . . ?
C15 P2 C30 C32 66.0(2) . . . . ?
C15 P2 C33 C34 86.9(2) . . . . ?
C15 P2 C33 C35 -39.1(2) . . . . ?
C15 C3 C4 C5 -176.0(2) . . . . ?
C16 C5 C6 C7 174.7(2) . . . . ?
C20 C10 C11 C12 175.6(2) . . . . ?
C24 P1 C14 C12 170.27(19) . . . . ?
C24 P1 C27 C28 80.4(2) . . . . ?
C24 P1 C27 C29 -48.9(2) . . . . ?
C27 P1 C14 C12 58.8(2) . . . . ?
C27 P1 C24 C25 -66.4(2) . . . . ?
C27 P1 C24 C26 169.91(19) . . . . ?
C30 P2 C15 Zr1 105.02(11) . . . . ?
C30 P2 C15 C3 -153.6(2) . . . . ?
C30 P2 C33 C34 -156.6(2) . . . . ?
C30 P2 C33 C35 77.4(2) . . . . ?
C33 P2 C15 Zr1 -136.99(10) . . . . ?
C33 P2 C15 C3 -35.6(2) . . . . ?
C33 P2 C30 C31 71.2(2) . . . . ?
C33 P2 C30 C32 -56.5(2) . . . . ?
C36 N2 C40 C39 0.5(4) . . . . ?
C36 N2 C40 C41 179.9(2) . . . . ?
C36 C37 C38 C39 0.3(4) . . . . ?
C37 C38 C39 C40 0.4(4) . . . . ?
C38 C39 C40 N2 -0.8(4) . . . . ?
C38 C39 C40 C41 179.9(3) . . . . ?
C40 N2 C36 Zr1 -174.4(3) . . . . ?
C40 N2 C36 C37 0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.171
_oxdiff_exptl_absorpt_empirical_full_min 0.865
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6614 16930 1521 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.3386 0 1521 nmt 0.9913 -0.0268 -0.0292 -0.0068 0.9610 -0.0693 0.0608 0.1230
1.0394
_twin_special_details            
;
Component 2 rotated by 5.3347°
 around [0.86 -0.48 0.18] (reciprocal) or [0.94 -0.32 0.12] (direct)
;
_cell_oxdiff_length_a            11.9362(6)
_cell_oxdiff_length_b            12.1721(6)
_cell_oxdiff_length_c            15.3221(7)
_cell_oxdiff_angle_alpha         112.704(5)
_cell_oxdiff_angle_beta          97.724(4)
_cell_oxdiff_angle_gamma         98.615(4)
_cell_oxdiff_volume              1984.85(17)
_cell_oxdiff_measurement_reflns_used 3497
_diffrn_measurement_specimen_support 'polyimid foil'
####################################################################### 
# 
# 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_ga_lm21
_database_code_depnum_ccdc_archive 'CCDC 1826626'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;
_audit_creation_date             2017-02-28

_audit_block_code                ga_lm21
_audit_block_refno               2829
_audit_block_usercomment         'LM098, plate, black'


_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:44:14 for OlexSys, GUI svn.r5381)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C52 H78 Cl N3 P2 Zr'
_chemical_formula_sum            'C52 H78 Cl N3 P2 Zr'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         933.78
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_diffrn_ambient_temperature      120(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration .
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                   12.10234(18)
_cell_length_b                   13.69809(19)
_cell_length_c                   31.6606(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.0656(14)
_cell_angle_gamma                90
_cell_volume                     5247.76(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22934
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.4240
_cell_measurement_theta_min      3.5070
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    3.014
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 0 1 0.0536
8 -1 -1 0.0597
0 9 0 0.0647
0 -1 -20 0.0055
0 1 20 0.0055
2 -9 2 0.0535
-2 9 -2 0.0535
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.011
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.0077 0.0031 1.0192 0.0603 -0.4378 -0.9188
8.0077 -1.0039 -1.0123 -0.0665 0.5391 0.8701
-0.0002 9.0074 -0.0619 0.0558 -0.9116 0.4386
-0.0114 -1.0230 -19.9860 -0.9773 0.0399 -0.0521
0.0114 1.0230 19.9860 0.9773 -0.0399 0.0521
1.9836 -9.0193 1.9564 0.0335 1.0280 -0.2114
-1.9836 9.0193 -1.9564 -0.0335 -1.0280 0.2114

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            136700
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.963
_diffrn_reflns_theta_min         3.516
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  70.00   1.00    1.50    --    0.00  77.00 -90.00  100
  2  ω    -69.00  21.00   1.00    1.50    --    0.00 -57.00 120.00   90
  3  ω    -21.00  69.00   1.00    1.50    --    0.00  57.00 120.00   90
  4  ω    -21.00  69.00   1.00    1.50    --    0.00  57.00 150.00   90
  5  ω    -59.00  38.00   1.00    1.50    --   10.00 -73.00   0.09   97
  6  ω    -35.00  10.00   1.00    1.50    --   14.00 111.00 -73.67   45
  7  ω    -35.00  -1.00   1.00    1.50    --   22.00 124.00 -38.30   34
  8  ω     -9.00  18.00   1.00    4.50    --   34.00 101.00 111.32   27
  9  ω     -1.00  26.00   1.00    4.50    --   38.00  94.00 -32.50   27
 10  ω      6.00  33.00   1.00    4.50    --   42.00  88.00-114.72   27
 11  ω      5.00  33.00   1.00    4.50    --   42.00  89.00 161.43   28
 12  ω      5.00  32.00   1.00    4.50    --   42.00  90.00  83.77   27
 13  ω     13.00  40.00   1.00    4.50    --   46.00  83.00 -29.36   27
 14  ω     12.00  38.00   1.00    4.50    --   46.00  84.00-133.09   26
 15  ω     13.00  40.00   1.00    4.50    --   46.00  83.00 -49.85   27
 16  ω     12.00  38.00   1.00    4.50    --   46.00  84.00  54.11   26
 17  ω     12.00  38.00   1.00    4.50    --   46.00  84.00-154.13   26
 18  ω     18.00  46.00   1.00    4.50    --   50.00  80.00  42.78   28
 19  ω     17.00  45.00   1.00    4.50    --   50.00  82.00 130.18   28
 20  ω     21.00 120.00   1.00    4.50    --   50.00  76.00 -77.38   99
 21  ω     17.00  45.00   1.00    4.50    --   50.00  82.00 141.45   28
 22  ω     18.00  46.00   1.00    4.50    --   50.00  81.00  96.49   28
 23  ω     24.00 124.00   1.00    4.50    --   54.00  77.00 -30.00  100
 24  ω     24.00 104.00   1.00    4.50    --   54.00  77.00  60.00   80
 25  ω     24.00  85.00   1.00    4.50    --   54.00-125.00-120.00   61
 26  ω     30.00  57.00   1.00    4.50    --   54.00  77.00 -90.00   27
 27  ω     25.00  52.00   1.00    4.50    --   54.00  77.00 -60.00   27
 28  ω     24.00  57.00   1.00    4.50    --   54.00  77.00-120.00   33
 29  ω      1.00  94.00   1.00    4.50    --   54.00 -99.00 -30.00   93
 30  ω     24.00  51.00   1.00    4.50    --   54.00  77.00-180.00   27
 31  ω     24.00  51.00   1.00    4.50    --   54.00  77.00-150.00   27
 32  ω     24.00  51.00   1.00    4.50    --   54.00  77.00-165.94   27
 33  ω      1.00  96.00   1.00    4.50    --   54.00 -99.00 120.00   95
 34  ω     23.00  48.00   1.00    4.50    --   54.00  78.00  20.06   25
 35  ω     28.00  59.00   1.00    4.50    --   58.00  77.00 -98.36   31
 36  ω     29.00  55.00   1.00    4.50    --   58.00  76.00  -2.45   26
 37  ω     29.00  54.00   1.00    4.50    --   58.00  77.00 137.45   25
 38  ω     31.00  59.00   1.00    4.50    --   58.00  76.00-141.14   28
 39  ω     35.00  61.00   1.00    4.50    --   58.00  66.00 108.12   26
 40  ω     28.00  54.00   1.00    4.50    --   58.00  77.00 116.93   26
 41  ω     33.00  60.00   1.00    4.50    --   58.00  74.00  12.40   27
 42  ω     32.00  59.00   1.00    4.50    --   58.00  74.00 179.87   27
 43  ω     41.00 131.00   1.00    4.50    --   62.00  56.00  18.48   90
 44  ω     32.00  59.00   1.00    4.50    --   62.00  77.00 -54.55   27
 45  ω     41.00 116.00   1.00    4.50    --   62.00  54.00 107.63   75
 46  ω     43.00  70.00   1.00    4.50    --   62.00  61.00-170.13   27
 47  ω     44.00  76.00   1.00    4.50    --   62.00  61.00  37.90   32
 48  ω     37.00  64.00   1.00    4.50    --   62.00  69.00 107.26   27
 49  ω     36.00  63.00   1.00    4.50    --   66.00  77.00-162.01   27
 50  ω     43.00  70.00   1.00    4.50    --   66.00  70.00 139.08   27
 51  ω    110.00 135.00   1.00    4.50    --   66.00  71.00 -68.25   25
 52  ω     40.00  67.00   1.00    4.50    --   66.00  71.00 -68.25   27
 53  ω     46.00  94.00   1.00    4.50    --   70.00  67.00  -2.84   48
 54  ω     49.00 113.00   1.00    4.50    --   70.00  64.00 -99.79   64
 55  ω     42.00  76.00   1.00    4.50    --   70.00  73.00  37.37   34
 56  ω     45.00  70.00   1.00    4.50    --   70.00  70.00-152.98   25
 57  ω     47.00  74.00   1.00    4.50    --   70.00  65.00 -60.86   27
 58  ω     44.00  70.00   1.00    4.50    --   70.00  70.00  91.80   26
 59  ω     48.00  73.00   1.00    4.50    --   70.00  66.00 -37.16   25
 60  ω    106.00 133.00   1.00    4.50    --   70.00  73.00  37.37   27
 61  ω    106.00 132.00   1.00    4.50    --   70.00  66.00 -37.16   26
 62  ω     46.00  72.00   1.00    4.50    --   70.00  68.00-177.81   26
 63  ω     46.00  73.00   1.00    4.50    --   74.00  74.00 -94.26   27
 64  ω     51.00  77.00   1.00    4.50    --   74.00  65.00  87.71   26
 65  ω     88.00 122.00   1.00    4.50    --   74.00  77.00-141.95   34
 66  ω     45.00  79.00   1.00    4.50    --   74.00  77.00-141.95   34
 67  ω     89.00 116.00   1.00    4.50    --   74.00  68.00-167.37   27
 68  ω     50.00  76.00   1.00    4.50    --   74.00  68.00-167.37   26
 69  ω     48.00 108.00   1.00    4.50    --   74.00  72.00 107.23   60
 70  ω     46.00  72.00   1.00    4.50    --   74.00  74.00  -5.59   26
 71  ω     58.00  85.00   1.00    4.50    --   78.00  57.00  90.84   27
 72  ω     59.00  84.00   1.00    4.50    --   78.00  60.00  95.35   25
 73  ω    123.00 148.00   1.00    4.50    --   78.00  76.00 -76.27   25
 74  ω     49.00  75.00   1.00    4.50    --   78.00  76.00 -76.27   26
 75  ω     51.00 147.00   1.00    4.50    --   78.00  72.00 130.77   96
 76  ω     96.00 151.00   1.00    7.50    --   82.00  74.00-158.00   55
 77  ω     54.00  90.00   1.00    7.50    --   82.00  74.00-158.00   36
 78  ω     54.00  79.00   1.00    7.50    --   82.00  75.00 -12.71   25
 79  ω     54.00 152.00   1.00    7.50    --   82.00  74.00  26.36   98
 80  ω     52.00  82.00   1.00    7.50    --   82.00  77.00  -4.17   30
 81  ω     63.00  90.00   1.00    7.50    --   82.00  67.00 -98.99   27
 82  ω     58.00 148.00   1.00    7.50    --   86.00  74.00 167.07   90
 83  ω     60.00  91.00   1.00    7.50    --   86.00  70.00 -22.90   31
 84  ω     63.00 118.00   1.00    7.50    --   86.00  66.00 104.12   55
 85  ω     66.00  93.00   1.00    7.50    --   86.00  58.00-123.18   27
 86  ω     61.00  88.00   1.00    7.50    --   90.00  76.00 -74.45   27
 87  ω    104.00 129.00   1.00    7.50    --   90.00  56.00 -30.44   25
 88  ω     69.00  95.00   1.00    7.50    --   90.00  56.00 -30.44   26
 89  ω     63.00  89.00   1.00    7.50    --   90.00  71.00 142.31   26
 90  ω     72.00  97.00   1.00    7.50    --   90.00  64.00-102.99   25
 91  ω     85.00 112.00   1.00    7.50    --   90.00  51.00  11.96   27
 92  ω     67.00 138.00   1.00    7.50    --   90.00  69.00 -24.59   71
 93  ω     60.00  86.00   1.00    7.50    --   90.00  77.00-125.10   26
 94  ω     64.00  90.00   1.00    7.50    --   90.00  70.00  87.98   26
 95  ω     72.00  98.00   1.00    7.50    --   94.00  61.00 -73.70   26
 96  ω     75.00 102.00   1.00    7.50    --   94.00  51.00 -39.39   27
 97  ω     71.00 101.00   1.00    7.50    --   94.00  64.00 133.77   30
 98  ω     76.00 104.00   1.00    7.50    --   98.00  62.00 120.42   28
 99  ω    138.00 165.00   1.00    7.50    --   98.00  77.00  32.20   27
100  ω     68.00  94.00   1.00    7.50    --   98.00  77.00  32.20   26
101  ω     69.00  96.00   1.00    7.50    --   98.00  76.00-138.57   27
102  ω     81.00 107.00   1.00    7.50    --  102.00  58.00 158.83   26
103  ω     82.00 107.00   1.00    7.50    --  102.00  56.00 163.34   25
104  ω     82.00 107.00   1.00    7.50    --  102.00  57.00 153.75   25
105  ω     85.00 112.00   1.00    7.50    --  108.00  64.00  60.00   27
106  ω     85.00 111.00   1.00    7.50    --  108.00  64.00-180.00   26
107  ω    141.00 175.00   1.00    7.50    --  108.00  77.00   0.00   34
108  ω     78.00 104.00   1.00    7.50    --  108.00  77.00   0.00   26
109  ω    147.00 175.00   1.00    7.50    --  108.00  77.00 -90.00   28
110  ω     78.00 105.00   1.00    7.50    --  108.00  77.00 -90.00   27
111  ω     79.00 176.00   1.00    7.50    --  108.00  77.00  30.00   97
112  ω     85.00 112.00   1.00    7.50    --  108.00-111.00 -90.00   27
113  ω     57.00  84.00   1.00    7.50    --  108.00-111.00 -90.00   27
114  ω     86.00 155.00   1.00    7.50    --  108.00  64.00   0.00   69
115  ω    113.00 175.00   1.00    7.50    --  108.00  77.00 150.00   62
116  ω     78.00 109.00   1.00    7.50    --  108.00  77.00 150.00   31
117  ω     78.00 104.00   1.00    7.50    --  108.00  77.00  90.00   26
118  ω     86.00 112.00   1.00    7.50    --  108.00-111.00 120.00   26
119  ω     42.00  69.00   1.00    7.50    --  108.00-111.00 120.00   27
120  ω    141.00 178.00   1.00    7.50    --  108.00  77.00-120.00   37
121  ω     79.00 106.00   1.00    7.50    --  108.00  77.00-120.00   27
122  ω    110.00 170.00   1.00    7.50    --  108.00  77.00 -30.00   60
123  ω     78.00 104.00   1.00    7.50    --  108.00  77.00-180.00   26
124  ω     78.00 104.00   1.00    7.50    --  108.00  77.00 -30.00   26
125  ω    121.00 176.00   1.00    7.50    --  108.00  77.00  60.00   55
126  ω     79.00 106.00   1.00    7.50    --  108.00  77.00  60.00   27
127  ω    114.00 172.00   1.00    7.50    --  108.00  77.00 120.00   58
128  ω     78.00 104.00   1.00    7.50    --  108.00  77.00 120.00   26
129  ω     78.00 171.00   1.00    7.50    --  108.00  77.00 -60.00   93
130  ω     85.00 161.00   1.00    7.50    --  108.00  64.00 -90.00   76
131  ω     38.00 138.00   1.00    7.50    --  108.00 -77.00-180.00  100
132  ω     39.00 135.00   1.00    7.50    --  108.00 -77.00   0.00   96
133  ω     37.00 116.00   1.00    7.50    --  108.00-111.00   0.00   79
134  ω     54.00 113.00   1.00    7.50    --  108.00-111.00-180.00   59
135  ω     79.00 106.00   1.00    7.50    --  108.00  75.00-137.61   27
136  ω     82.00 109.00   1.00    7.50    --  108.00  77.00-150.00   27
137  ω     85.00 113.00   1.00    7.50    --  108.00  38.00   0.00   28
138  ω     83.00 116.00   1.00    7.50    --  108.00  38.00-150.00   33
139  ω     81.00 177.00   1.00    7.50    --  108.00  71.00-162.59   96
140  ω     86.00 153.00   1.00    7.50    --  108.00  64.00-120.00   67
141  ω     85.00 112.00   1.00    7.50    --  108.00  64.00 150.00   27
142  ω     83.00 123.00   1.00    7.50    --  108.00  38.00  90.00   40
143  ω     82.00 108.00   1.00    7.50    --  108.00  70.00-177.88   26
144  ω     85.00 126.00   1.00    7.50    --  108.00  64.00 120.00   41
145  ω     86.00 111.00   1.00    7.50    --  108.00  64.00 -60.00   25
146  ω     86.00 111.00   1.00    7.50    --  108.00  64.00 -30.00   25
147  ω     85.00 168.00   1.00    7.50    --  108.00  64.00  90.00   83
148  ω    117.00 178.00   1.00    7.50    --  108.00  77.00-180.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0013465000
_diffrn_orient_matrix_UB_12      0.0065240000
_diffrn_orient_matrix_UB_13      0.0485670000
_diffrn_orient_matrix_UB_21      0.0550384000
_diffrn_orient_matrix_UB_22      -0.1011866000
_diffrn_orient_matrix_UB_23      0.0031493000
_diffrn_orient_matrix_UB_31      0.1147690000
_diffrn_orient_matrix_UB_32      0.0486944000
_diffrn_orient_matrix_UB_33      0.0000494000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8403
_reflns_number_total             10072
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-17); encifer 1.5.2 (CCDC, 2016)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2018/1
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+16.6322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_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:
 C24(H24), C27(H27), C30(H30), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C9(H9), C11(H11), C36(H36), C37(H37), C39(H39), C42(H42),
 C44(H44), C45(H45)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr 0.83840(3) 0.11562(2) 0.16648(2) 0.01901(8) Uani 1 1 d . . . . .
Cl Cl 0.91234(8) -0.03421(6) 0.20165(3) 0.0261(2) Uani 1 1 d . . . . .
P1 P 0.84792(8) 0.01463(7) 0.09160(3) 0.0208(2) Uani 1 1 d . . . . .
P2 P 0.81449(8) 0.20734(7) 0.24280(3) 0.0224(2) Uani 1 1 d . . . . .
N1 N 0.6547(3) 0.0947(2) 0.16268(9) 0.0207(7) Uani 1 1 d . . . . .
N2 N 0.8184(2) 0.2496(2) 0.12937(9) 0.0201(6) Uani 1 1 d . . . . .
N3 N 1.0012(2) 0.1790(2) 0.15596(9) 0.0209(7) Uani 1 1 d . . . . .
C2 C 0.5837(3) 0.1078(3) 0.19713(11) 0.0216(8) Uani 1 1 d . . . . .
C3 C 0.5899(3) 0.1782(3) 0.22946(12) 0.0225(8) Uani 1 1 d . . . . .
C4 C 0.5081(3) 0.1770(3) 0.25943(12) 0.0253(8) Uani 1 1 d . . . . .
H4 H 0.513212 0.222748 0.281913 0.030 Uiso 1 1 calc R . . . .
C5 C 0.4178(3) 0.1123(3) 0.25873(12) 0.0252(8) Uani 1 1 d . . . . .
C6 C 0.4097(3) 0.0467(3) 0.22559(12) 0.0227(8) Uani 1 1 d . . . . .
H6 H 0.348546 0.003317 0.223518 0.027 Uiso 1 1 calc R . . . .
C7 C 0.4924(3) 0.0445(3) 0.19498(11) 0.0203(8) Uani 1 1 d . . . . .
C8 C 0.5020(3) -0.0095(3) 0.15622(11) 0.0203(8) Uani 1 1 d . . . . .
C9 C 0.4349(3) -0.0795(3) 0.13633(12) 0.0227(8) Uani 1 1 d . . . . .
H9 H 0.372880 -0.105133 0.150549 0.027 Uiso 1 1 calc R . . . .
C10 C 0.4585(3) -0.1116(3) 0.09599(12) 0.0235(8) Uani 1 1 d . . . . .
C11 C 0.5494(3) -0.0692(3) 0.07616(12) 0.0250(8) Uani 1 1 d . . . . .
H11 H 0.563949 -0.088584 0.047997 0.030 Uiso 1 1 calc R . . . .
C12 C 0.6194(3) -0.0011(3) 0.09473(11) 0.0213(8) Uani 1 1 d . . . . .
C13 C 0.5981(3) 0.0268(3) 0.13675(12) 0.0202(8) Uani 1 1 d . . . . .
C14 C 0.7103(3) 0.0430(3) 0.06936(12) 0.0227(8) Uani 1 1 d . . . . .
H14A H 0.700618 0.114702 0.068373 0.027 Uiso 1 1 calc R . . . .
H14B H 0.705108 0.018058 0.040040 0.027 Uiso 1 1 calc R . . . .
C15 C 0.6756(3) 0.2565(3) 0.23099(12) 0.0241(8) Uani 1 1 d . . . . .
H15A H 0.656154 0.304778 0.252916 0.029 Uiso 1 1 calc R . . . .
H15B H 0.676238 0.290740 0.203451 0.029 Uiso 1 1 calc R . . . .
C16 C 0.3329(3) 0.1187(3) 0.29404(12) 0.0306(9) Uani 1 1 d . . . . .
C17 C 0.3890(4) 0.0895(4) 0.33596(13) 0.0436(12) Uani 1 1 d . . . . .
H17A H 0.414736 0.021818 0.334169 0.065 Uiso 1 1 calc GR . . . .
H17B H 0.335932 0.095307 0.358846 0.065 Uiso 1 1 calc GR . . . .
H17C H 0.452083 0.132633 0.341683 0.065 Uiso 1 1 calc GR . . . .
C18 C 0.2897(4) 0.2243(4) 0.29676(16) 0.0437(12) Uani 1 1 d . . . . .
H18A H 0.350657 0.267992 0.304783 0.065 Uiso 1 1 calc GR . . . .
H18B H 0.231991 0.227946 0.318006 0.065 Uiso 1 1 calc GR . . . .
H18C H 0.258967 0.244055 0.269207 0.065 Uiso 1 1 calc GR . . . .
C19 C 0.2341(4) 0.0512(4) 0.28624(14) 0.0411(11) Uani 1 1 d . . . . .
H19A H 0.195161 0.070689 0.260157 0.062 Uiso 1 1 calc GR . . . .
H19B H 0.183610 0.055851 0.310017 0.062 Uiso 1 1 calc GR . . . .
H19C H 0.260019 -0.016238 0.283554 0.062 Uiso 1 1 calc GR . . . .
C20 C 0.3897(3) -0.1922(3) 0.07445(12) 0.0270(9) Uani 1 1 d . . . . .
C21 C 0.4198(4) -0.2901(3) 0.09509(15) 0.0366(10) Uani 1 1 d . . . . .
H21A H 0.498467 -0.303539 0.091100 0.055 Uiso 1 1 calc GR . . . .
H21B H 0.375529 -0.342192 0.081999 0.055 Uiso 1 1 calc GR . . . .
H21C H 0.404699 -0.287099 0.125363 0.055 Uiso 1 1 calc GR . . . .
C22 C 0.4123(4) -0.1994(4) 0.02695(13) 0.0394(11) Uani 1 1 d . . . . .
H22A H 0.401509 -0.135239 0.013806 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.361263 -0.246525 0.013881 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.488574 -0.220987 0.022874 0.059 Uiso 1 1 calc GR . . . .
C23 C 0.2659(3) -0.1744(3) 0.07948(15) 0.0372(10) Uani 1 1 d . . . . .
H23A H 0.248003 -0.175349 0.109539 0.056 Uiso 1 1 calc GR . . . .
H23B H 0.224132 -0.225705 0.064681 0.056 Uiso 1 1 calc GR . . . .
H23C H 0.246183 -0.110669 0.067438 0.056 Uiso 1 1 calc GR . . . .
C24 C 0.9432(3) 0.0498(3) 0.04909(12) 0.0252(8) Uani 1 1 d . . . . .
H24 H 0.940766 -0.003347 0.027442 0.030 Uiso 1 1 calc R . . . .
C25 C 1.0632(3) 0.0583(3) 0.06520(13) 0.0302(9) Uani 1 1 d . . . . .
H25A H 1.072337 0.118994 0.081248 0.045 Uiso 1 1 calc GR . . . .
H25B H 1.112946 0.058661 0.041130 0.045 Uiso 1 1 calc GR . . . .
H25C H 1.080944 0.002523 0.083510 0.045 Uiso 1 1 calc GR . . . .
C26 C 0.9070(3) 0.1444(3) 0.02701(13) 0.0305(9) Uani 1 1 d . . . . .
H26A H 0.834546 0.134698 0.013326 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.961196 0.161934 0.005673 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.902210 0.196921 0.047887 0.046 Uiso 1 1 calc GR . . . .
C27 C 0.8502(3) -0.1208(3) 0.09246(13) 0.0278(9) Uani 1 1 d . . . . .
H27 H 0.798137 -0.141449 0.114937 0.033 Uiso 1 1 calc R . . . .
C28 C 0.9635(4) -0.1612(3) 0.10524(15) 0.0392(11) Uani 1 1 d . . . . .
H28A H 1.015020 -0.151454 0.082109 0.059 Uiso 1 1 calc GR . . . .
H28B H 0.957147 -0.231141 0.111313 0.059 Uiso 1 1 calc GR . . . .
H28C H 0.991026 -0.127058 0.130512 0.059 Uiso 1 1 calc GR . . . .
C29 C 0.8093(4) -0.1689(3) 0.05151(14) 0.0352(10) Uani 1 1 d . . . . .
H29A H 0.736668 -0.142381 0.043554 0.053 Uiso 1 1 calc GR . . . .
H29B H 0.803455 -0.239535 0.055713 0.053 Uiso 1 1 calc GR . . . .
H29C H 0.861713 -0.155479 0.028986 0.053 Uiso 1 1 calc GR . . . .
C30 C 0.8969(3) 0.3173(3) 0.25549(13) 0.0271(9) Uani 1 1 d . . . . .
H30 H 0.871086 0.344300 0.282956 0.033 Uiso 1 1 calc R . . . .
C31 C 0.8795(4) 0.3952(3) 0.22146(14) 0.0375(10) Uani 1 1 d . . . . .
H31A H 0.900057 0.368577 0.193963 0.056 Uiso 1 1 calc GR . . . .
H31B H 0.925587 0.452110 0.228109 0.056 Uiso 1 1 calc GR . . . .
H31C H 0.801555 0.414694 0.220459 0.056 Uiso 1 1 calc GR . . . .
C32 C 1.0185(4) 0.2900(3) 0.26061(16) 0.0413(11) Uani 1 1 d . . . . .
H32A H 1.027138 0.241530 0.283194 0.062 Uiso 1 1 calc GR . . . .
H32B H 1.061645 0.348402 0.267850 0.062 Uiso 1 1 calc GR . . . .
H32C H 1.044966 0.262514 0.234065 0.062 Uiso 1 1 calc GR . . . .
C33 C 0.7938(3) 0.1413(3) 0.29284(12) 0.0287(9) Uani 1 1 d . . . . .
H33 H 0.730206 0.096234 0.287374 0.034 Uiso 1 1 calc R . . . .
C34 C 0.8908(4) 0.0759(4) 0.30652(14) 0.0397(11) Uani 1 1 d . . . . .
H34A H 0.913406 0.035619 0.282580 0.060 Uiso 1 1 calc GR . . . .
H34B H 0.868031 0.033491 0.329727 0.060 Uiso 1 1 calc GR . . . .
H34C H 0.953087 0.116590 0.315993 0.060 Uiso 1 1 calc GR . . . .
C35 C 0.7585(4) 0.2076(4) 0.32957(13) 0.0402(11) Uani 1 1 d . . . . .
H35A H 0.822034 0.246051 0.339581 0.060 Uiso 1 1 calc GR . . . .
H35B H 0.731386 0.167173 0.352724 0.060 Uiso 1 1 calc GR . . . .
H35C H 0.699598 0.251621 0.319750 0.060 Uiso 1 1 calc GR . . . .
C36 C 0.7175(3) 0.2845(3) 0.11399(12) 0.0247(8) Uani 1 1 d . . . . .
H36 H 0.652346 0.251857 0.122507 0.030 Uiso 1 1 calc R . . . .
C37 C 0.7061(3) 0.3617(3) 0.08776(13) 0.0280(9) Uani 1 1 d . . . . .
H37 H 0.634432 0.380185 0.077979 0.034 Uiso 1 1 calc R . . . .
C38 C 0.8005(3) 0.4163(3) 0.07441(12) 0.0256(8) Uani 1 1 d . . . . .
C39 C 0.9001(3) 0.3857(3) 0.09034(12) 0.0244(8) Uani 1 1 d . . . . .
H39 H 0.964514 0.421353 0.083278 0.029 Uiso 1 1 calc R . . . .
C40 C 0.9116(3) 0.3026(3) 0.11714(12) 0.0224(8) Uani 1 1 d . . . . .
C41 C 1.0121(3) 0.2648(3) 0.13175(12) 0.0217(8) Uani 1 1 d . . . . .
C42 C 1.1178(3) 0.3018(3) 0.12174(12) 0.0269(9) Uani 1 1 d . . . . .
H42 H 1.122059 0.359859 0.105448 0.032 Uiso 1 1 calc R . . . .
C43 C 1.2134(3) 0.2575(3) 0.13452(13) 0.0287(9) Uani 1 1 d . . . . .
C44 C 1.2015(3) 0.1719(3) 0.16021(13) 0.0288(9) Uani 1 1 d . . . . .
H44 H 1.265387 0.138766 0.170635 0.035 Uiso 1 1 calc R . . . .
C45 C 1.1002(3) 0.1383(3) 0.16961(12) 0.0252(8) Uani 1 1 d . . . . .
H45 H 1.096459 0.081928 0.187029 0.030 Uiso 1 1 calc R . . . .
C46 C 0.7874(4) 0.4964(3) 0.04156(13) 0.0318(9) Uani 1 1 d . . . . .
C47 C 0.7690(6) 0.4473(4) -0.00147(16) 0.073(2) Uani 1 1 d . . . . .
H47A H 0.831165 0.403842 -0.007251 0.110 Uiso 1 1 calc GR . . . .
H47B H 0.763605 0.497413 -0.023521 0.110 Uiso 1 1 calc GR . . . .
H47C H 0.700342 0.409401 -0.001159 0.110 Uiso 1 1 calc GR . . . .
C48 C 0.8908(4) 0.5615(3) 0.03955(16) 0.0423(12) Uani 1 1 d . . . . .
H48A H 0.907654 0.588042 0.067687 0.063 Uiso 1 1 calc GR . . . .
H48B H 0.876991 0.615299 0.019735 0.063 Uiso 1 1 calc GR . . . .
H48C H 0.953518 0.522679 0.029961 0.063 Uiso 1 1 calc GR . . . .
C49 C 0.6891(4) 0.5622(4) 0.05112(18) 0.0475(13) Uani 1 1 d . . . . .
H49A H 0.621000 0.523498 0.050415 0.071 Uiso 1 1 calc GR . . . .
H49B H 0.683811 0.614155 0.029880 0.071 Uiso 1 1 calc GR . . . .
H49C H 0.699373 0.591310 0.079203 0.071 Uiso 1 1 calc GR . . . .
C50 C 1.3290(3) 0.2902(3) 0.12232(15) 0.0348(10) Uani 1 1 d . . . . .
C51 C 1.3822(4) 0.2093(4) 0.09594(16) 0.0446(12) Uani 1 1 d . . . . .
H51A H 1.386407 0.149046 0.112597 0.067 Uiso 1 1 calc GR . . . .
H51B H 1.456752 0.229307 0.088071 0.067 Uiso 1 1 calc GR . . . .
H51C H 1.337277 0.197868 0.070341 0.067 Uiso 1 1 calc GR . . . .
C52 C 1.4001(4) 0.3091(4) 0.16222(16) 0.0420(12) Uani 1 1 d . . . . .
H52A H 1.365426 0.359940 0.179257 0.063 Uiso 1 1 calc GR . . . .
H52B H 1.473927 0.330565 0.154069 0.063 Uiso 1 1 calc GR . . . .
H52C H 1.406207 0.248818 0.178771 0.063 Uiso 1 1 calc GR . . . .
C53 C 1.3256(4) 0.3837(4) 0.09560(18) 0.0499(13) Uani 1 1 d . . . . .
H53A H 1.282090 0.371982 0.069673 0.075 Uiso 1 1 calc GR . . . .
H53B H 1.400985 0.402493 0.088292 0.075 Uiso 1 1 calc GR . . . .
H53C H 1.291465 0.436357 0.111768 0.075 Uiso 1 1 calc GR . . . .


_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
Zr Cl 2.4931(9) . ?
Zr P1 2.7490(10) . ?
Zr P2 2.7436(10) . ?
Zr N1 2.243(3) . ?
Zr N2 2.190(3) . ?
Zr N3 2.185(3) . ?
P1 C14 1.837(4) . ?
P1 C24 1.852(4) . ?
P1 C27 1.856(4) . ?
P2 C15 1.843(4) . ?
P2 C30 1.847(4) . ?
P2 C33 1.845(4) . ?
N1 C2 1.412(4) . ?
N1 C13 1.410(5) . ?
N2 C36 1.391(5) . ?
N2 C40 1.401(5) . ?
N3 C41 1.410(5) . ?
N3 C45 1.383(5) . ?
C2 C3 1.408(5) . ?
C2 C7 1.404(5) . ?
C3 C4 1.384(5) . ?
C3 C15 1.493(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(6) . ?
C5 C6 1.383(5) . ?
C5 C16 1.535(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.407(5) . ?
C7 C8 1.440(5) . ?
C8 C9 1.398(5) . ?
C8 C13 1.417(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C10 C11 1.403(5) . ?
C10 C20 1.534(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(5) . ?
C12 C13 1.412(5) . ?
C12 C14 1.501(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.533(6) . ?
C16 C18 1.540(6) . ?
C16 C19 1.529(6) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.532(6) . ?
C20 C22 1.537(6) . ?
C20 C23 1.530(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.535(5) . ?
C24 C26 1.532(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.526(6) . ?
C27 C29 1.528(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.527(6) . ?
C30 C32 1.525(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.534(6) . ?
C33 C35 1.542(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.350(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.436(6) . ?
C38 C39 1.364(5) . ?
C38 C46 1.518(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.426(5) . ?
C40 C41 1.393(5) . ?
C41 C42 1.417(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.361(5) . ?
C43 C44 1.436(6) . ?
C43 C50 1.526(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.348(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.531(6) . ?
C46 C48 1.539(6) . ?
C46 C49 1.528(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.536(7) . ?
C50 C52 1.537(6) . ?
C50 C53 1.535(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl Zr P1 87.16(3) . . ?
Cl Zr P2 91.52(3) . . ?
P2 Zr P1 175.39(3) . . ?
N1 Zr Cl 105.42(8) . . ?
N1 Zr P1 86.95(8) . . ?
N1 Zr P2 89.14(8) . . ?
N2 Zr Cl 164.70(8) . . ?
N2 Zr P1 87.99(8) . . ?
N2 Zr P2 94.38(8) . . ?
N2 Zr N1 88.79(11) . . ?
N3 Zr Cl 94.48(8) . . ?
N3 Zr P1 90.93(8) . . ?
N3 Zr P2 93.58(8) . . ?
N3 Zr N1 159.84(11) . . ?
N3 Zr N2 71.09(11) . . ?
C14 P1 Zr 99.90(12) . . ?
C14 P1 C24 103.80(17) . . ?
C14 P1 C27 103.30(18) . . ?
C24 P1 Zr 122.17(13) . . ?
C24 P1 C27 105.16(18) . . ?
C27 P1 Zr 119.42(13) . . ?
C15 P2 Zr 95.71(12) . . ?
C15 P2 C30 103.45(18) . . ?
C15 P2 C33 102.46(18) . . ?
C30 P2 Zr 119.99(13) . . ?
C33 P2 Zr 123.37(13) . . ?
C33 P2 C30 107.10(19) . . ?
C2 N1 Zr 124.0(2) . . ?
C13 N1 Zr 125.9(2) . . ?
C13 N1 C2 103.7(3) . . ?
C36 N2 Zr 124.3(2) . . ?
C36 N2 C40 115.5(3) . . ?
C40 N2 Zr 120.1(2) . . ?
C41 N3 Zr 120.5(2) . . ?
C45 N3 Zr 124.7(2) . . ?
C45 N3 C41 114.7(3) . . ?
C3 C2 N1 128.6(3) . . ?
C7 C2 N1 111.9(3) . . ?
C7 C2 C3 119.3(3) . . ?
C2 C3 C15 122.9(3) . . ?
C4 C3 C2 117.5(4) . . ?
C4 C3 C15 119.5(3) . . ?
C3 C4 H4 117.9 . . ?
C3 C4 C5 124.2(4) . . ?
C5 C4 H4 117.9 . . ?
C4 C5 C16 118.8(4) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 C16 123.4(4) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C6 121.5(3) . . ?
C2 C7 C8 106.4(3) . . ?
C6 C7 C8 131.9(4) . . ?
C9 C8 C7 132.9(3) . . ?
C9 C8 C13 121.3(3) . . ?
C13 C8 C7 105.7(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 117.2(3) . . ?
C9 C10 C20 121.3(3) . . ?
C11 C10 C20 121.5(3) . . ?
C10 C11 H11 117.7 . . ?
C12 C11 C10 124.6(4) . . ?
C12 C11 H11 117.7 . . ?
C11 C12 C13 117.5(3) . . ?
C11 C12 C14 119.5(3) . . ?
C13 C12 C14 122.9(3) . . ?
N1 C13 C8 111.8(3) . . ?
N1 C13 C12 129.2(3) . . ?
C12 C13 C8 118.7(3) . . ?
P1 C14 H14A 109.2 . . ?
P1 C14 H14B 109.2 . . ?
C12 C14 P1 112.2(3) . . ?
C12 C14 H14A 109.2 . . ?
C12 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
P2 C15 H15A 109.2 . . ?
P2 C15 H15B 109.2 . . ?
C3 C15 P2 112.0(3) . . ?
C3 C15 H15A 109.2 . . ?
C3 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C5 C16 C18 109.1(4) . . ?
C17 C16 C5 108.9(3) . . ?
C17 C16 C18 110.0(4) . . ?
C19 C16 C5 112.3(3) . . ?
C19 C16 C17 108.3(4) . . ?
C19 C16 C18 108.2(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 C22 112.1(3) . . ?
C21 C20 C10 108.5(3) . . ?
C21 C20 C22 108.4(4) . . ?
C23 C20 C10 111.3(3) . . ?
C23 C20 C21 108.7(3) . . ?
C23 C20 C22 107.7(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24 107.3 . . ?
C25 C24 P1 112.1(3) . . ?
C25 C24 H24 107.3 . . ?
C26 C24 P1 112.0(3) . . ?
C26 C24 H24 107.3 . . ?
C26 C24 C25 110.4(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27 106.5 . . ?
C28 C27 P1 112.3(3) . . ?
C28 C27 H27 106.5 . . ?
C28 C27 C29 110.1(3) . . ?
C29 C27 P1 114.4(3) . . ?
C29 C27 H27 106.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30 108.3 . . ?
C31 C30 P2 110.4(3) . . ?
C31 C30 H30 108.3 . . ?
C32 C30 P2 109.8(3) . . ?
C32 C30 H30 108.3 . . ?
C32 C30 C31 111.5(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P2 C33 H33 105.7 . . ?
C34 C33 P2 114.5(3) . . ?
C34 C33 H33 105.7 . . ?
C34 C33 C35 110.7(3) . . ?
C35 C33 P2 113.8(3) . . ?
C35 C33 H33 105.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 H36 117.8 . . ?
C37 C36 N2 124.3(4) . . ?
C37 C36 H36 117.8 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.1(4) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C46 120.3(3) . . ?
C39 C38 C37 115.7(4) . . ?
C39 C38 C46 123.8(4) . . ?
C38 C39 H39 118.6 . . ?
C38 C39 C40 122.8(4) . . ?
C40 C39 H39 118.6 . . ?
N2 C40 C39 120.6(3) . . ?
C41 C40 N2 114.7(3) . . ?
C41 C40 C39 124.7(3) . . ?
N3 C41 C42 120.9(3) . . ?
C40 C41 N3 113.6(3) . . ?
C40 C41 C42 125.4(3) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.7(4) . . ?
C43 C42 H42 118.7 . . ?
C42 C43 C44 116.1(4) . . ?
C42 C43 C50 124.9(4) . . ?
C44 C43 C50 119.0(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.8 . . ?
N3 C45 H45 117.3 . . ?
C44 C45 N3 125.4(4) . . ?
C44 C45 H45 117.3 . . ?
C38 C46 C47 107.7(4) . . ?
C38 C46 C48 111.9(3) . . ?
C38 C46 C49 111.3(4) . . ?
C47 C46 C48 108.8(4) . . ?
C49 C46 C47 109.5(4) . . ?
C49 C46 C48 107.6(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C43 C50 C51 108.7(4) . . ?
C43 C50 C52 110.1(4) . . ?
C43 C50 C53 111.7(3) . . ?
C51 C50 C52 109.5(4) . . ?
C53 C50 C51 108.0(4) . . ?
C53 C50 C52 108.8(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr P1 C14 C12 -66.3(3) . . . . ?
Zr P1 C24 C25 53.2(3) . . . . ?
Zr P1 C24 C26 -71.6(3) . . . . ?
Zr P1 C27 C28 -77.0(3) . . . . ?
Zr P1 C27 C29 156.5(2) . . . . ?
Zr P2 C15 C3 70.3(3) . . . . ?
Zr P2 C30 C31 55.4(3) . . . . ?
Zr P2 C30 C32 -68.0(3) . . . . ?
Zr P2 C33 C34 63.5(4) . . . . ?
Zr P2 C33 C35 -167.9(3) . . . . ?
Zr N1 C2 C3 37.4(5) . . . . ?
Zr N1 C2 C7 -147.8(3) . . . . ?
Zr N1 C13 C8 146.2(3) . . . . ?
Zr N1 C13 C12 -39.7(5) . . . . ?
Zr N2 C36 C37 -173.3(3) . . . . ?
Zr N2 C40 C39 175.3(3) . . . . ?
Zr N2 C40 C41 -2.2(4) . . . . ?
Zr N3 C41 C40 1.3(4) . . . . ?
Zr N3 C41 C42 -174.6(3) . . . . ?
Zr N3 C45 C44 173.8(3) . . . . ?
N1 C2 C3 C4 178.7(4) . . . . ?
N1 C2 C3 C15 2.6(6) . . . . ?
N1 C2 C7 C6 -178.5(3) . . . . ?
N1 C2 C7 C8 -2.6(4) . . . . ?
N2 C36 C37 C38 -1.7(6) . . . . ?
N2 C40 C41 N3 0.6(5) . . . . ?
N2 C40 C41 C42 176.2(4) . . . . ?
N3 C41 C42 C43 0.2(6) . . . . ?
C2 N1 C13 C8 -6.4(4) . . . . ?
C2 N1 C13 C12 167.8(4) . . . . ?
C2 C3 C4 C5 -2.3(6) . . . . ?
C2 C3 C15 P2 -69.6(4) . . . . ?
C2 C7 C8 C9 -177.3(4) . . . . ?
C2 C7 C8 C13 -1.4(4) . . . . ?
C3 C2 C7 C6 -3.2(5) . . . . ?
C3 C2 C7 C8 172.8(3) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C3 C4 C5 C16 179.9(4) . . . . ?
C4 C3 C15 P2 114.4(3) . . . . ?
C4 C5 C6 C7 2.1(5) . . . . ?
C4 C5 C16 C17 -66.0(5) . . . . ?
C4 C5 C16 C18 54.1(5) . . . . ?
C4 C5 C16 C19 174.0(4) . . . . ?
C5 C6 C7 C2 -0.1(6) . . . . ?
C5 C6 C7 C8 -174.9(4) . . . . ?
C6 C5 C16 C17 114.9(4) . . . . ?
C6 C5 C16 C18 -125.0(4) . . . . ?
C6 C5 C16 C19 -5.1(6) . . . . ?
C6 C7 C8 C9 -2.0(7) . . . . ?
C6 C7 C8 C13 173.9(4) . . . . ?
C7 C2 C3 C4 4.2(5) . . . . ?
C7 C2 C3 C15 -171.8(3) . . . . ?
C7 C8 C9 C10 172.3(4) . . . . ?
C7 C8 C13 N1 5.0(4) . . . . ?
C7 C8 C13 C12 -169.8(3) . . . . ?
C8 C9 C10 C11 -1.7(5) . . . . ?
C8 C9 C10 C20 176.7(3) . . . . ?
C9 C8 C13 N1 -178.5(3) . . . . ?
C9 C8 C13 C12 6.6(5) . . . . ?
C9 C10 C11 C12 2.9(6) . . . . ?
C9 C10 C20 C21 -73.6(5) . . . . ?
C9 C10 C20 C22 166.7(4) . . . . ?
C9 C10 C20 C23 45.9(5) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C10 C11 C12 C14 -176.7(4) . . . . ?
C11 C10 C20 C21 104.7(4) . . . . ?
C11 C10 C20 C22 -15.0(5) . . . . ?
C11 C10 C20 C23 -135.7(4) . . . . ?
C11 C12 C13 N1 -179.1(4) . . . . ?
C11 C12 C13 C8 -5.3(5) . . . . ?
C11 C12 C14 P1 -117.9(3) . . . . ?
C13 N1 C2 C3 -169.4(4) . . . . ?
C13 N1 C2 C7 5.4(4) . . . . ?
C13 C8 C9 C10 -3.1(6) . . . . ?
C13 C12 C14 P1 64.9(4) . . . . ?
C14 P1 C24 C25 164.5(3) . . . . ?
C14 P1 C24 C26 39.7(3) . . . . ?
C14 P1 C27 C28 173.3(3) . . . . ?
C14 P1 C27 C29 46.8(3) . . . . ?
C14 C12 C13 N1 -1.9(6) . . . . ?
C14 C12 C13 C8 171.9(3) . . . . ?
C15 P2 C30 C31 -49.4(3) . . . . ?
C15 P2 C30 C32 -172.8(3) . . . . ?
C15 P2 C33 C34 169.0(3) . . . . ?
C15 P2 C33 C35 -62.4(3) . . . . ?
C15 C3 C4 C5 173.9(4) . . . . ?
C16 C5 C6 C7 -178.8(4) . . . . ?
C20 C10 C11 C12 -175.5(4) . . . . ?
C24 P1 C14 C12 166.9(3) . . . . ?
C24 P1 C27 C28 64.8(3) . . . . ?
C24 P1 C27 C29 -61.7(3) . . . . ?
C27 P1 C14 C12 57.3(3) . . . . ?
C27 P1 C24 C25 -87.3(3) . . . . ?
C27 P1 C24 C26 147.9(3) . . . . ?
C30 P2 C15 C3 -166.9(3) . . . . ?
C30 P2 C33 C34 -82.5(3) . . . . ?
C30 P2 C33 C35 46.1(4) . . . . ?
C33 P2 C15 C3 -55.7(3) . . . . ?
C33 P2 C30 C31 -157.2(3) . . . . ?
C33 P2 C30 C32 79.4(3) . . . . ?
C36 N2 C40 C39 -0.6(5) . . . . ?
C36 N2 C40 C41 -178.1(3) . . . . ?
C36 C37 C38 C39 -0.8(6) . . . . ?
C36 C37 C38 C46 173.9(4) . . . . ?
C37 C38 C39 C40 2.5(6) . . . . ?
C37 C38 C46 C47 -74.2(5) . . . . ?
C37 C38 C46 C48 166.3(4) . . . . ?
C37 C38 C46 C49 45.8(5) . . . . ?
C38 C39 C40 N2 -1.9(6) . . . . ?
C38 C39 C40 C41 175.4(4) . . . . ?
C39 C38 C46 C47 100.0(5) . . . . ?
C39 C38 C46 C48 -19.5(6) . . . . ?
C39 C38 C46 C49 -139.9(4) . . . . ?
C39 C40 C41 N3 -176.8(3) . . . . ?
C39 C40 C41 C42 -1.2(6) . . . . ?
C40 N2 C36 C37 2.3(5) . . . . ?
C40 C41 C42 C43 -175.1(4) . . . . ?
C41 N3 C45 C44 -2.6(6) . . . . ?
C41 C42 C43 C44 -2.0(6) . . . . ?
C41 C42 C43 C50 175.8(4) . . . . ?
C42 C43 C44 C45 1.5(6) . . . . ?
C42 C43 C50 C51 -115.8(5) . . . . ?
C42 C43 C50 C52 124.2(5) . . . . ?
C42 C43 C50 C53 3.3(6) . . . . ?
C43 C44 C45 N3 0.9(6) . . . . ?
C44 C43 C50 C51 61.9(5) . . . . ?
C44 C43 C50 C52 -58.1(5) . . . . ?
C44 C43 C50 C53 -179.0(4) . . . . ?
C45 N3 C41 C40 177.9(3) . . . . ?
C45 N3 C41 C42 2.0(5) . . . . ?
C46 C38 C39 C40 -172.0(4) . . . . ?
C50 C43 C44 C45 -176.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.264
_oxdiff_exptl_absorpt_empirical_full_min 0.799
_cell_oxdiff_length_a            12.1047(2)
_cell_oxdiff_length_b            13.6960(2)
_cell_oxdiff_length_c            31.6591(6)
_cell_oxdiff_angle_alpha         90.0054(14)
_cell_oxdiff_angle_beta          91.0507(15)
_cell_oxdiff_angle_gamma         90.0426(14)
_cell_oxdiff_volume              5247.76(16)
_cell_oxdiff_measurement_reflns_used 22934
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
####################################################################### 
# 
# 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_ga_lm19
_database_code_depnum_ccdc_archive 'CCDC 1826627'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;
_audit_creation_date             2017-01-20

_audit_block_code                ga_lm19
_audit_block_refno               2805
_audit_block_usercomment         'LM099_2, irregular, orange'


_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:44:14 for OlexSys, GUI svn.r5381)
;

# start Validation Reply Form
_vrf_PLAT910_ga_lm19             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: limited by diffractometer
;
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C48 H72 Cl N5 P2 Zr, C4 H10 O'
_chemical_formula_sum            'C52 H82 Cl N5 O P2 Zr'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         981.83
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C52 H82 Cl1 N5 O1 P2 Zr1'
_chemical_oxdiff_usercomment     'LM099_2, irregular, orange'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   37.6269(7)
_cell_length_b                   12.5284(3)
_cell_length_c                   22.9308(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.4621(19)
_cell_angle_gamma                90
_cell_volume                     10662.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11265
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      28.5390
_cell_measurement_theta_min      3.0550
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
53 0 -4 0.0348
16 9 24 0.0412
-26 10 24 0.0440
0 -18 3 0.0565
2 -2 -32 0.0543
-8 2 32 0.0301
44 -2 13 0.0407
46 -4 -19 0.0422
-44 2 -13 0.0656
-44 -7 -7 0.0669
37 10 10 0.0506
-43 -2 22 0.0354
8 -8 27 0.0299
6 0 -32 0.0544
-52 3 4 0.0544
-38 3 25 0.0306
-2 18 -3 0.0694
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
52.9593 -0.0043 -4.0013 0.0237 -0.1740 -0.9835
15.9765 8.9932 24.0026 -0.7359 -0.6268 -0.2447
-25.9904 9.9979 23.9995 -0.6509 -0.5351 0.5495
0.0109 -17.9987 2.9811 -0.1793 0.9902 -0.1852
2.0051 -1.9948 -31.9893 0.9842 0.1989 -0.0090
-8.0004 1.9954 31.9896 -0.9728 -0.1779 0.1210
43.9648 -2.0060 12.9905 -0.4986 -0.0818 -0.8612
45.9698 -4.0008 -18.9988 0.4856 0.1171 -0.8702
-43.9648 2.0060 -12.9905 0.4986 0.0818 0.8612
-43.9601 -6.9941 -7.0017 0.2687 0.5636 0.7618
36.9631 9.9940 10.0038 -0.3346 -0.7145 -0.6056
-42.9689 -1.9994 21.9915 -0.6134 0.1965 0.7494
7.9943 -8.0043 26.9809 -0.8951 0.3359 -0.2705
6.0007 0.0046 -31.9875 0.9861 0.0739 -0.0636
-51.9620 3.0039 4.0042 -0.0113 0.0039 0.9949
-37.9764 2.9992 24.9950 -0.6926 -0.1075 0.7017
-2.0093 17.9989 -2.9810 0.1831 -0.9832 0.2225

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            90595
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.609
_diffrn_reflns_theta_min         2.552
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  92.00   0.50   25.00    --   26.87  77.00-180.00  182
  2  ω      6.00  96.00   0.50   25.00    --   26.87  57.00 -60.00  180
  3  ω    -42.00  48.00   0.50   25.00    --   26.87 -57.00 150.00  180
  4  ω      6.00  96.00   0.50   25.00    --   26.87  57.00 120.00  180
  5  ω    -42.00  42.00   0.50   25.00    --   26.87 -57.00 -30.00  168
  6  ω    -20.00  69.00   0.50   25.00    --   26.87 -99.00 -90.00  178
  7  ω      1.00  94.00   0.50   25.00    --   26.87  77.00   0.00  186
  8  ω    -38.00  49.00   0.50   25.00    --   26.87 -38.00  30.00  174
  9  ω     25.00  69.00   0.50   25.00    --   26.87 -99.00  90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0019086000
_diffrn_orient_matrix_UB_12      0.0047957000
_diffrn_orient_matrix_UB_13      -0.0311858000
_diffrn_orient_matrix_UB_21      -0.0035144000
_diffrn_orient_matrix_UB_22      -0.0555110000
_diffrn_orient_matrix_UB_23      -0.0029779000
_diffrn_orient_matrix_UB_31      -0.0186840000
_diffrn_orient_matrix_UB_32      0.0100269000
_diffrn_orient_matrix_UB_33      -0.0015160000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10345
_reflns_number_total             14980
_reflns_odcompleteness_completeness 92.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-17); encifer 1.5.2 (CCDC, 2016)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2018/1
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         14980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+12.5837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1124
_refine_special_details          ?
_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:
 C14(H14), C24(H24), C27(H27), C30(H30), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C51(H51A,H51B), C53(H53A,H53B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C9(H9), C11(H11), C37(H37), C39(H39), C40(H40), C43(H43),
 C44(H44), C46(H46), C47(H47)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C52(H52A,
 H52B,H52C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr 0.59124(2) 0.36125(2) 0.54730(2) 0.01587(6) Uani 1 1 d . . . . .
Cl Cl 0.57821(2) 0.52903(5) 0.60389(3) 0.01924(13) Uani 1 1 d . . . . .
P1 P 0.61962(2) 0.19426(6) 0.49397(3) 0.02046(15) Uani 1 1 d . . . . .
P2 P 0.65958(2) 0.45184(6) 0.58715(3) 0.01744(14) Uani 1 1 d . . . . .
N1 N 0.61798(5) 0.26098(17) 0.62404(9) 0.0166(4) Uani 1 1 d . . . . .
N2 N 0.55639(5) 0.41318(17) 0.46546(9) 0.0180(5) Uani 1 1 d . . . . .
N3 N 0.57702(6) 0.5068(2) 0.30089(10) 0.0270(5) Uani 1 1 d . . . . .
N4 N 0.53558(5) 0.32117(17) 0.58039(9) 0.0180(4) Uani 1 1 d . . . . .
N5 N 0.44048(6) 0.2215(2) 0.63790(10) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.63992(6) 0.2676(2) 0.67926(10) 0.0156(5) Uani 1 1 d . . . . .
C3 C 0.66492(6) 0.3469(2) 0.70040(11) 0.0165(5) Uani 1 1 d . . . . .
C4 C 0.68549(7) 0.3313(2) 0.75582(11) 0.0180(5) Uani 1 1 d . . . . .
H4 H 0.703604 0.382338 0.769622 0.022 Uiso 1 1 calc R . . . .
C5 C 0.68104(6) 0.2438(2) 0.79287(11) 0.0170(5) Uani 1 1 d . . . . .
C6 C 0.65502(6) 0.1691(2) 0.77231(11) 0.0180(5) Uani 1 1 d . . . . .
H6 H 0.650764 0.110856 0.796788 0.022 Uiso 1 1 calc R . . . .
C7 C 0.63483(6) 0.1788(2) 0.71542(11) 0.0157(5) Uani 1 1 d . . . . .
C8 C 0.60801(7) 0.1123(2) 0.68043(11) 0.0170(5) Uani 1 1 d . . . . .
C9 C 0.58895(7) 0.0189(2) 0.68929(11) 0.0200(5) Uani 1 1 d . . . . .
H9 H 0.593608 -0.017581 0.726068 0.024 Uiso 1 1 calc R . . . .
C10 C 0.56321(7) -0.0195(2) 0.64371(12) 0.0208(6) Uani 1 1 d . . . . .
C11 C 0.55824(7) 0.0314(2) 0.58784(11) 0.0214(6) Uani 1 1 d . . . . .
H11 H 0.541003 0.003016 0.556779 0.026 Uiso 1 1 calc R . . . .
C12 C 0.57766(7) 0.1215(2) 0.57678(11) 0.0187(5) Uani 1 1 d . . . . .
C13 C 0.60037(7) 0.1634(2) 0.62560(11) 0.0172(5) Uani 1 1 d . . . . .
C14 C 0.57738(7) 0.1782(2) 0.51996(11) 0.0198(5) Uani 1 1 d . . . . .
H14 H 0.555748 0.166356 0.488952 0.024 Uiso 1 1 calc R . . . .
C15 C 0.66772(7) 0.4512(2) 0.66849(10) 0.0177(5) Uani 1 1 d . . . . .
H15A H 0.692193 0.480063 0.681818 0.021 Uiso 1 1 calc R . . . .
H15B H 0.650504 0.501729 0.681856 0.021 Uiso 1 1 calc R . . . .
C16 C 0.70568(7) 0.2352(2) 0.85306(11) 0.0216(6) Uani 1 1 d . . . . .
C17 C 0.74447(7) 0.2195(3) 0.84271(14) 0.0343(7) Uani 1 1 d . . . . .
H17A H 0.745973 0.154565 0.819437 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.760444 0.212870 0.880849 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.751843 0.281111 0.821199 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.70372(9) 0.3379(2) 0.88894(13) 0.0358(8) Uani 1 1 d . . . . .
H18A H 0.711475 0.398629 0.867196 0.054 Uiso 1 1 calc GR . . . .
H18B H 0.719555 0.331284 0.927217 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.678878 0.349331 0.895301 0.054 Uiso 1 1 calc GR . . . .
C19 C 0.69577(7) 0.1413(2) 0.88960(12) 0.0263(6) Uani 1 1 d . . . . .
H19A H 0.671137 0.150575 0.897460 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.712498 0.138169 0.927135 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.697322 0.074780 0.867653 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.54009(8) -0.1177(2) 0.65149(13) 0.0284(7) Uani 1 1 d . . . . .
C21 C 0.54541(12) -0.2017(3) 0.60581(18) 0.0599(11) Uani 1 1 d . . . . .
H21A H 0.537170 -0.173458 0.566041 0.090 Uiso 1 1 calc GR . . . .
H21B H 0.531478 -0.265662 0.611918 0.090 Uiso 1 1 calc GR . . . .
H21C H 0.571020 -0.220171 0.610064 0.090 Uiso 1 1 calc GR . . . .
C22 C 0.54944(11) -0.1681(3) 0.71239(16) 0.0595(12) Uani 1 1 d . . . . .
H22A H 0.574423 -0.193436 0.718298 0.089 Uiso 1 1 calc GR . . . .
H22B H 0.533270 -0.228463 0.715430 0.089 Uiso 1 1 calc GR . . . .
H22C H 0.546663 -0.115018 0.742687 0.089 Uiso 1 1 calc GR . . . .
C23 C 0.50039(9) -0.0855(3) 0.64198(19) 0.0559(11) Uani 1 1 d . . . . .
H23A H 0.496532 -0.032376 0.671694 0.084 Uiso 1 1 calc GR . . . .
H23B H 0.485526 -0.148510 0.645763 0.084 Uiso 1 1 calc GR . . . .
H23C H 0.493664 -0.054838 0.602375 0.084 Uiso 1 1 calc GR . . . .
C24 C 0.60709(8) 0.1753(2) 0.41275(12) 0.0268(6) Uani 1 1 d . . . . .
H24 H 0.584902 0.219182 0.400637 0.032 Uiso 1 1 calc R . . . .
C25 C 0.63526(9) 0.2201(3) 0.37779(13) 0.0365(8) Uani 1 1 d . . . . .
H25A H 0.642518 0.291614 0.392382 0.055 Uiso 1 1 calc GR . . . .
H25B H 0.624855 0.224009 0.335762 0.055 Uiso 1 1 calc GR . . . .
H25C H 0.656369 0.173082 0.382924 0.055 Uiso 1 1 calc GR . . . .
C26 C 0.59677(8) 0.0617(2) 0.39295(13) 0.0332(7) Uani 1 1 d . . . . .
H26A H 0.618437 0.017074 0.397703 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.585413 0.062215 0.351308 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.579824 0.032889 0.417121 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.65298(7) 0.0920(2) 0.52682(12) 0.0249(6) Uani 1 1 d . . . . .
H27 H 0.659974 0.112676 0.569279 0.030 Uiso 1 1 calc R . . . .
C28 C 0.68786(8) 0.0976(3) 0.50042(14) 0.0329(7) Uani 1 1 d . . . . .
H28A H 0.683446 0.069284 0.460027 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.706588 0.055047 0.524641 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.695818 0.171982 0.499714 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.63995(8) -0.0234(2) 0.52763(14) 0.0322(7) Uani 1 1 d . . . . .
H29A H 0.616774 -0.025364 0.541829 0.048 Uiso 1 1 calc GR . . . .
H29B H 0.657671 -0.065782 0.554003 0.048 Uiso 1 1 calc GR . . . .
H29C H 0.637035 -0.052951 0.487561 0.048 Uiso 1 1 calc GR . . . .
C30 C 0.66977(7) 0.5951(2) 0.57283(11) 0.0222(6) Uani 1 1 d . . . . .
H30 H 0.696021 0.599894 0.570444 0.027 Uiso 1 1 calc R . . . .
C31 C 0.64907(8) 0.6317(2) 0.51366(12) 0.0330(7) Uani 1 1 d . . . . .
H31A H 0.653532 0.582086 0.482615 0.049 Uiso 1 1 calc GR . . . .
H31B H 0.657091 0.703378 0.504689 0.049 Uiso 1 1 calc GR . . . .
H31C H 0.623240 0.633196 0.515515 0.049 Uiso 1 1 calc GR . . . .
C32 C 0.66231(7) 0.6737(2) 0.62042(12) 0.0249(6) Uani 1 1 d . . . . .
H32A H 0.636821 0.669893 0.624484 0.037 Uiso 1 1 calc GR . . . .
H32B H 0.668070 0.746320 0.609066 0.037 Uiso 1 1 calc GR . . . .
H32C H 0.677272 0.655332 0.658212 0.037 Uiso 1 1 calc GR . . . .
C33 C 0.69877(7) 0.3790(2) 0.56750(12) 0.0232(6) Uani 1 1 d . . . . .
H33 H 0.693586 0.301261 0.571241 0.028 Uiso 1 1 calc R . . . .
C34 C 0.70153(8) 0.3987(3) 0.50212(13) 0.0342(7) Uani 1 1 d . . . . .
H34A H 0.677853 0.387993 0.477742 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.718858 0.348529 0.489780 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.709634 0.471975 0.497233 0.051 Uiso 1 1 calc GR . . . .
C35 C 0.73477(7) 0.4001(2) 0.60718(14) 0.0310(7) Uani 1 1 d . . . . .
H35A H 0.740442 0.476427 0.606435 0.047 Uiso 1 1 calc GR . . . .
H35B H 0.753754 0.359080 0.592827 0.047 Uiso 1 1 calc GR . . . .
H35C H 0.733243 0.378494 0.647759 0.047 Uiso 1 1 calc GR . . . .
C36 C 0.59057(7) 0.4352(2) 0.45887(11) 0.0186(5) Uani 1 1 d . . . . .
C37 C 0.59818(7) 0.4704(2) 0.40460(11) 0.0223(6) Uani 1 1 d . . . . .
H37 H 0.622244 0.488108 0.400793 0.027 Uiso 1 1 calc R . . . .
C38 C 0.57072(7) 0.4800(2) 0.35563(11) 0.0195(5) Uani 1 1 d . . . . .
C39 C 0.53513(7) 0.4606(2) 0.36583(12) 0.0223(6) Uani 1 1 d . . . . .
H39 H 0.515419 0.469736 0.334555 0.027 Uiso 1 1 calc R . . . .
C40 C 0.52898(7) 0.4290(2) 0.42024(12) 0.0228(6) Uani 1 1 d . . . . .
H40 H 0.504918 0.417835 0.426471 0.027 Uiso 1 1 calc R . . . .
C41 C 0.61292(8) 0.5326(3) 0.29062(13) 0.0383(8) Uani 1 1 d . . . . .
H41A H 0.623367 0.587368 0.318837 0.057 Uiso 1 1 calc GR . . . .
H41B H 0.611755 0.559548 0.250235 0.057 Uiso 1 1 calc GR . . . .
H41C H 0.627970 0.468364 0.295838 0.057 Uiso 1 1 calc GR . . . .
C42 C 0.54904(8) 0.4932(3) 0.24988(12) 0.0327(7) Uani 1 1 d . . . . .
H42A H 0.537165 0.424100 0.252451 0.049 Uiso 1 1 calc GR . . . .
H42B H 0.559773 0.495553 0.213745 0.049 Uiso 1 1 calc GR . . . .
H42C H 0.531277 0.550591 0.248943 0.049 Uiso 1 1 calc GR . . . .
C43 C 0.50432(7) 0.3088(2) 0.54352(12) 0.0254(6) Uani 1 1 d . . . . .
H43 H 0.504321 0.321863 0.502705 0.030 Uiso 1 1 calc R . . . .
C44 C 0.47229(7) 0.2789(2) 0.55996(11) 0.0239(6) Uani 1 1 d . . . . .
H44 H 0.451002 0.274933 0.531311 0.029 Uiso 1 1 calc R . . . .
C45 C 0.47116(7) 0.2542(2) 0.61929(11) 0.0182(5) Uani 1 1 d . . . . .
C46 C 0.50394(7) 0.2660(2) 0.65811(11) 0.0204(6) Uani 1 1 d . . . . .
H46 H 0.505096 0.250794 0.698970 0.024 Uiso 1 1 calc R . . . .
C47 C 0.53434(7) 0.2993(2) 0.63733(11) 0.0201(5) Uani 1 1 d . . . . .
H47 H 0.555888 0.307305 0.665072 0.024 Uiso 1 1 calc R . . . .
C48 C 0.40649(7) 0.2305(3) 0.59851(12) 0.0296(7) Uani 1 1 d . . . . .
H48A H 0.402725 0.304773 0.585495 0.044 Uiso 1 1 calc GR . . . .
H48B H 0.386917 0.208435 0.619251 0.044 Uiso 1 1 calc GR . . . .
H48C H 0.406752 0.184478 0.564032 0.044 Uiso 1 1 calc GR . . . .
C49 C 0.44016(7) 0.1963(3) 0.69932(12) 0.0298(7) Uani 1 1 d . . . . .
H49A H 0.460127 0.147813 0.713645 0.045 Uiso 1 1 calc GR . . . .
H49B H 0.417278 0.161915 0.703225 0.045 Uiso 1 1 calc GR . . . .
H49C H 0.442858 0.262118 0.722741 0.045 Uiso 1 1 calc GR . . . .
O51 O 0.25871(6) 0.97408(18) 0.29422(10) 0.0399(6) Uani 1 1 d . . . . .
C51 C 0.29509(9) 1.0073(3) 0.31018(16) 0.0508(10) Uani 1 1 d . . . . .
H51A H 0.311148 0.944218 0.314028 0.061 Uiso 1 1 calc R . . . .
H51B H 0.298259 1.044334 0.348826 0.061 Uiso 1 1 calc R . . . .
C52 C 0.30490(10) 1.0810(3) 0.26397(17) 0.0538(10) Uani 1 1 d . . . . .
H52A H 0.303028 1.042815 0.226279 0.081 Uiso 1 1 calc GR . . . .
H52B H 0.329672 1.106213 0.276023 0.081 Uiso 1 1 calc GR . . . .
H52C H 0.288434 1.142108 0.259350 0.081 Uiso 1 1 calc GR . . . .
C53 C 0.25014(10) 0.8866(3) 0.32818(17) 0.0522(10) Uani 1 1 d . . . . .
H53A H 0.255783 0.904388 0.370769 0.063 Uiso 1 1 calc R . . . .
H53B H 0.264741 0.823845 0.320772 0.063 Uiso 1 1 calc R . . . .
C54 C 0.21128(11) 0.8611(3) 0.31200(18) 0.0576(10) Uani 1 1 d . . . . .
H54A H 0.205702 0.845325 0.269621 0.086 Uiso 1 1 calc GR . . . .
H54B H 0.196928 0.922352 0.321085 0.086 Uiso 1 1 calc GR . . . .
H54C H 0.205532 0.798869 0.334585 0.086 Uiso 1 1 calc GR . . . .


_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
Zr Cl 2.5597(7) . ?
Zr P1 2.7280(7) . ?
Zr P2 2.8220(7) . ?
Zr N1 2.260(2) . ?
Zr N2 2.204(2) . ?
Zr N4 2.395(2) . ?
Zr C14 2.412(3) . ?
Zr C36 2.226(3) . ?
P1 C14 1.798(3) . ?
P1 C24 1.860(3) . ?
P1 C27 1.864(3) . ?
P2 C15 1.840(2) . ?
P2 C30 1.876(3) . ?
P2 C33 1.852(3) . ?
N1 C2 1.396(3) . ?
N1 C13 1.394(3) . ?
N2 C36 1.348(3) . ?
N2 C40 1.351(3) . ?
N3 C38 1.357(3) . ?
N3 C41 1.445(3) . ?
N3 C42 1.449(3) . ?
N4 C43 1.340(3) . ?
N4 C47 1.343(3) . ?
N5 C45 1.358(3) . ?
N5 C48 1.444(3) . ?
N5 C49 1.445(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.419(3) . ?
C3 C4 1.389(3) . ?
C3 C15 1.509(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(3) . ?
C5 C6 1.380(3) . ?
C5 C16 1.535(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(3) . ?
C7 C8 1.445(3) . ?
C8 C9 1.405(3) . ?
C8 C13 1.398(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C10 C11 1.416(4) . ?
C10 C20 1.534(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 C13 1.395(3) . ?
C12 C14 1.483(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.529(4) . ?
C16 C18 1.535(4) . ?
C16 C19 1.526(4) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.521(4) . ?
C20 C22 1.521(4) . ?
C20 C23 1.528(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.536(4) . ?
C24 C26 1.524(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.535(4) . ?
C27 C29 1.527(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.520(4) . ?
C30 C32 1.530(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.539(4) . ?
C33 C35 1.525(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.394(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.401(4) . ?
C38 C39 1.418(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.365(4) . ?
C40 H40 0.9500 . ?
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 H43 0.9500 . ?
C43 C44 1.373(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.403(3) . ?
C45 C46 1.405(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(3) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O51 C51 1.420(4) . ?
O51 C53 1.412(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.496(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.483(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl Zr P1 168.16(2) . . ?
Cl Zr P2 75.27(2) . . ?
P1 Zr P2 92.90(2) . . ?
N1 Zr Cl 99.18(5) . . ?
N1 Zr P1 76.45(5) . . ?
N1 Zr P2 72.90(5) . . ?
N1 Zr N4 86.41(7) . . ?
N1 Zr C14 73.93(8) . . ?
N2 Zr Cl 93.01(6) . . ?
N2 Zr P1 93.82(6) . . ?
N2 Zr P2 122.69(6) . . ?
N2 Zr N1 162.55(8) . . ?
N2 Zr N4 84.42(7) . . ?
N2 Zr C14 89.23(8) . . ?
N2 Zr C36 35.43(8) . . ?
N4 Zr Cl 76.19(5) . . ?
N4 Zr P1 114.10(5) . . ?
N4 Zr P2 141.21(5) . . ?
N4 Zr C14 73.74(8) . . ?
C14 Zr Cl 149.48(6) . . ?
C14 Zr P1 40.36(6) . . ?
C14 Zr P2 127.81(6) . . ?
C36 Zr Cl 98.38(7) . . ?
C36 Zr P1 81.79(7) . . ?
C36 Zr P2 90.05(7) . . ?
C36 Zr N1 151.38(8) . . ?
C36 Zr N4 119.76(8) . . ?
C36 Zr C14 100.91(9) . . ?
C14 P1 Zr 60.33(9) . . ?
C14 P1 C24 103.02(12) . . ?
C14 P1 C27 111.24(12) . . ?
C24 P1 Zr 119.56(10) . . ?
C24 P1 C27 111.10(13) . . ?
C27 P1 Zr 129.29(9) . . ?
C15 P2 Zr 108.50(8) . . ?
C15 P2 C30 100.21(12) . . ?
C15 P2 C33 103.76(12) . . ?
C30 P2 Zr 121.99(9) . . ?
C33 P2 Zr 116.29(9) . . ?
C33 P2 C30 103.59(13) . . ?
C2 N1 Zr 142.64(17) . . ?
C13 N1 Zr 110.78(15) . . ?
C13 N1 C2 104.0(2) . . ?
C36 N2 Zr 73.18(14) . . ?
C36 N2 C40 120.4(2) . . ?
C40 N2 Zr 165.68(18) . . ?
C38 N3 C41 121.1(2) . . ?
C38 N3 C42 120.2(2) . . ?
C41 N3 C42 118.0(2) . . ?
C43 N4 Zr 123.15(17) . . ?
C43 N4 C47 115.0(2) . . ?
C47 N4 Zr 121.54(16) . . ?
C45 N5 C48 119.4(2) . . ?
C45 N5 C49 121.1(2) . . ?
C48 N5 C49 118.6(2) . . ?
N1 C2 C3 128.3(2) . . ?
N1 C2 C7 111.5(2) . . ?
C3 C2 C7 120.1(2) . . ?
C2 C3 C15 122.9(2) . . ?
C4 C3 C2 117.3(2) . . ?
C4 C3 C15 119.5(2) . . ?
C3 C4 H4 118.1 . . ?
C3 C4 C5 123.8(2) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C16 118.7(2) . . ?
C6 C5 C4 117.9(2) . . ?
C6 C5 C16 123.3(2) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(2) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C8 106.0(2) . . ?
C6 C7 C2 120.4(2) . . ?
C6 C7 C8 133.5(2) . . ?
C9 C8 C7 136.6(2) . . ?
C13 C8 C7 104.9(2) . . ?
C13 C8 C9 118.5(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 C20 121.9(2) . . ?
C11 C10 C20 118.3(2) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.4(2) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 115.5(2) . . ?
C11 C12 C14 128.4(2) . . ?
C13 C12 C14 116.1(2) . . ?
N1 C13 C8 113.3(2) . . ?
N1 C13 C12 122.7(2) . . ?
C12 C13 C8 123.9(2) . . ?
Zr C14 H14 116.2 . . ?
P1 C14 Zr 79.31(10) . . ?
P1 C14 H14 116.2 . . ?
C12 C14 Zr 104.91(16) . . ?
C12 C14 P1 117.79(18) . . ?
C12 C14 H14 116.2 . . ?
P2 C15 H15A 107.6 . . ?
P2 C15 H15B 107.6 . . ?
C3 C15 P2 118.83(18) . . ?
C3 C15 H15A 107.6 . . ?
C3 C15 H15B 107.6 . . ?
H15A C15 H15B 107.0 . . ?
C5 C16 C18 110.4(2) . . ?
C17 C16 C5 108.7(2) . . ?
C17 C16 C18 108.8(2) . . ?
C19 C16 C5 112.4(2) . . ?
C19 C16 C17 108.2(2) . . ?
C19 C16 C18 108.3(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C10 109.5(2) . . ?
C21 C20 C23 108.7(3) . . ?
C22 C20 C10 113.0(2) . . ?
C22 C20 C21 107.9(3) . . ?
C22 C20 C23 108.3(3) . . ?
C23 C20 C10 109.3(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24 105.7 . . ?
C25 C24 P1 113.1(2) . . ?
C25 C24 H24 105.7 . . ?
C26 C24 P1 115.3(2) . . ?
C26 C24 H24 105.7 . . ?
C26 C24 C25 110.4(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27 105.5 . . ?
C28 C27 P1 111.8(2) . . ?
C28 C27 H27 105.5 . . ?
C29 C27 P1 117.3(2) . . ?
C29 C27 H27 105.5 . . ?
C29 C27 C28 110.2(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30 107.4 . . ?
C31 C30 P2 110.82(19) . . ?
C31 C30 H30 107.4 . . ?
C31 C30 C32 108.4(2) . . ?
C32 C30 P2 115.11(18) . . ?
C32 C30 H30 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P2 C33 H33 106.5 . . ?
C34 C33 P2 110.00(19) . . ?
C34 C33 H33 106.5 . . ?
C35 C33 P2 115.7(2) . . ?
C35 C33 H33 106.5 . . ?
C35 C33 C34 111.0(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 Zr 71.39(14) . . ?
N2 C36 C37 120.3(2) . . ?
C37 C36 Zr 166.4(2) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(2) . . ?
C38 C37 H37 119.7 . . ?
N3 C38 C37 123.0(2) . . ?
N3 C38 C39 120.5(2) . . ?
C37 C38 C39 116.5(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(2) . . ?
C40 C39 H39 119.8 . . ?
N2 C40 C39 121.4(2) . . ?
N2 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 H43 117.4 . . ?
N4 C43 C44 125.3(2) . . ?
C44 C43 H43 117.4 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(2) . . ?
C45 C44 H44 120.2 . . ?
N5 C45 C44 122.3(2) . . ?
N5 C45 C46 122.4(2) . . ?
C44 C45 C46 115.3(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(2) . . ?
C47 C46 H46 119.8 . . ?
N4 C47 C46 124.3(2) . . ?
N4 C47 H47 117.9 . . ?
C46 C47 H47 117.9 . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
N5 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C53 O51 C51 112.5(3) . . ?
O51 C51 H51A 109.7 . . ?
O51 C51 H51B 109.7 . . ?
O51 C51 C52 109.7(3) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O51 C53 H53A 109.8 . . ?
O51 C53 H53B 109.8 . . ?
O51 C53 C54 109.5(3) . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 H53A 109.8 . . ?
C54 C53 H53B 109.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr P1 C14 C12 -101.3(2) . . . . ?
Zr P1 C24 C25 98.2(2) . . . . ?
Zr P1 C24 C26 -133.28(19) . . . . ?
Zr P1 C27 C28 -117.30(18) . . . . ?
Zr P1 C27 C29 114.0(2) . . . . ?
Zr P2 C15 C3 55.0(2) . . . . ?
Zr P2 C30 C31 -33.4(2) . . . . ?
Zr P2 C30 C32 90.1(2) . . . . ?
Zr P2 C33 C34 76.3(2) . . . . ?
Zr P2 C33 C35 -156.94(18) . . . . ?
Zr N1 C2 C3 -25.4(4) . . . . ?
Zr N1 C2 C7 155.5(2) . . . . ?
Zr N1 C13 C8 -161.45(17) . . . . ?
Zr N1 C13 C12 19.0(3) . . . . ?
Zr N2 C36 C37 172.4(3) . . . . ?
Zr N2 C40 C39 -155.9(6) . . . . ?
Zr N4 C43 C44 175.4(2) . . . . ?
Zr N4 C47 C46 -173.6(2) . . . . ?
Zr C36 C37 C38 145.6(8) . . . . ?
N1 C2 C3 C4 -175.4(2) . . . . ?
N1 C2 C3 C15 10.6(4) . . . . ?
N1 C2 C7 C6 178.6(2) . . . . ?
N1 C2 C7 C8 0.1(3) . . . . ?
N2 C36 C37 C38 -2.2(4) . . . . ?
N3 C38 C39 C40 177.0(3) . . . . ?
N4 C43 C44 C45 -2.8(5) . . . . ?
N5 C45 C46 C47 180.0(3) . . . . ?
C2 N1 C13 C8 4.6(3) . . . . ?
C2 N1 C13 C12 -174.9(2) . . . . ?
C2 C3 C4 C5 -3.9(4) . . . . ?
C2 C3 C15 P2 -35.3(3) . . . . ?
C2 C7 C8 C9 -174.9(3) . . . . ?
C2 C7 C8 C13 2.6(3) . . . . ?
C3 C2 C7 C6 -0.7(4) . . . . ?
C3 C2 C7 C8 -179.1(2) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C3 C4 C5 C16 179.6(2) . . . . ?
C4 C3 C15 P2 150.8(2) . . . . ?
C4 C5 C6 C7 2.4(4) . . . . ?
C4 C5 C16 C17 -64.4(3) . . . . ?
C4 C5 C16 C18 54.8(3) . . . . ?
C4 C5 C16 C19 175.8(2) . . . . ?
C5 C6 C7 C2 -2.5(4) . . . . ?
C5 C6 C7 C8 175.5(3) . . . . ?
C6 C5 C16 C17 114.3(3) . . . . ?
C6 C5 C16 C18 -126.5(3) . . . . ?
C6 C5 C16 C19 -5.5(4) . . . . ?
C6 C7 C8 C9 7.0(5) . . . . ?
C6 C7 C8 C13 -175.5(3) . . . . ?
C7 C2 C3 C4 3.7(3) . . . . ?
C7 C2 C3 C15 -170.3(2) . . . . ?
C7 C8 C9 C10 177.1(3) . . . . ?
C7 C8 C13 N1 -4.6(3) . . . . ?
C7 C8 C13 C12 174.9(2) . . . . ?
C8 C9 C10 C11 4.3(4) . . . . ?
C8 C9 C10 C20 -176.8(2) . . . . ?
C9 C8 C13 N1 173.4(2) . . . . ?
C9 C8 C13 C12 -7.1(4) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C9 C10 C20 C21 -122.3(3) . . . . ?
C9 C10 C20 C22 -2.0(4) . . . . ?
C9 C10 C20 C23 118.7(3) . . . . ?
C10 C11 C12 C13 -4.8(4) . . . . ?
C10 C11 C12 C14 175.0(3) . . . . ?
C11 C10 C20 C21 56.7(4) . . . . ?
C11 C10 C20 C22 177.0(3) . . . . ?
C11 C10 C20 C23 -62.3(3) . . . . ?
C11 C12 C13 N1 -171.2(2) . . . . ?
C11 C12 C13 C8 9.3(4) . . . . ?
C11 C12 C14 Zr 151.0(2) . . . . ?
C11 C12 C14 P1 -123.4(3) . . . . ?
C13 N1 C2 C3 176.4(2) . . . . ?
C13 N1 C2 C7 -2.8(3) . . . . ?
C13 C8 C9 C10 -0.1(4) . . . . ?
C13 C12 C14 Zr -29.2(3) . . . . ?
C13 C12 C14 P1 56.4(3) . . . . ?
C14 P1 C24 C25 161.3(2) . . . . ?
C14 P1 C24 C26 -70.2(2) . . . . ?
C14 P1 C27 C28 174.32(19) . . . . ?
C14 P1 C27 C29 45.6(2) . . . . ?
C14 C12 C13 N1 9.0(4) . . . . ?
C14 C12 C13 C8 -170.5(2) . . . . ?
C15 P2 C30 C31 -152.9(2) . . . . ?
C15 P2 C30 C32 -29.5(2) . . . . ?
C15 P2 C33 C34 -164.61(19) . . . . ?
C15 P2 C33 C35 -37.9(2) . . . . ?
C15 C3 C4 C5 170.4(2) . . . . ?
C16 C5 C6 C7 -176.3(2) . . . . ?
C20 C10 C11 C12 179.3(2) . . . . ?
C24 P1 C14 Zr -116.81(11) . . . . ?
C24 P1 C14 C12 141.9(2) . . . . ?
C24 P1 C27 C28 60.2(2) . . . . ?
C24 P1 C27 C29 -68.6(2) . . . . ?
C27 P1 C14 Zr 124.09(11) . . . . ?
C27 P1 C14 C12 22.8(2) . . . . ?
C27 P1 C24 C25 -79.5(2) . . . . ?
C27 P1 C24 C26 49.0(2) . . . . ?
C30 P2 C15 C3 -176.11(19) . . . . ?
C30 P2 C33 C34 -60.3(2) . . . . ?
C30 P2 C33 C35 66.4(2) . . . . ?
C33 P2 C15 C3 -69.3(2) . . . . ?
C33 P2 C30 C31 100.1(2) . . . . ?
C33 P2 C30 C32 -136.4(2) . . . . ?
C36 N2 C40 C39 4.4(4) . . . . ?
C36 C37 C38 N3 -175.3(3) . . . . ?
C36 C37 C38 C39 5.0(4) . . . . ?
C37 C38 C39 C40 -3.3(4) . . . . ?
C38 C39 C40 N2 -1.3(4) . . . . ?
C40 N2 C36 Zr -175.0(2) . . . . ?
C40 N2 C36 C37 -2.6(4) . . . . ?
C41 N3 C38 C37 -3.2(4) . . . . ?
C41 N3 C38 C39 176.5(3) . . . . ?
C42 N3 C38 C37 166.6(3) . . . . ?
C42 N3 C38 C39 -13.7(4) . . . . ?
C43 N4 C47 C46 0.3(4) . . . . ?
C43 C44 C45 N5 -178.3(3) . . . . ?
C43 C44 C45 C46 1.9(4) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C45 C46 C47 N4 -1.0(4) . . . . ?
C47 N4 C43 C44 1.6(4) . . . . ?
C48 N5 C45 C44 -11.6(4) . . . . ?
C48 N5 C45 C46 168.2(3) . . . . ?
C49 N5 C45 C44 179.8(3) . . . . ?
C49 N5 C45 C46 -0.4(4) . . . . ?
C51 O51 C53 C54 176.2(3) . . . . ?
C53 O51 C51 C52 166.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.135
_oxdiff_exptl_absorpt_empirical_full_min 0.900
_cell_oxdiff_length_a            37.6320(6)
_cell_oxdiff_length_b            12.5290(2)
_cell_oxdiff_length_c            22.9254(5)
_cell_oxdiff_angle_alpha         90.0303(16)
_cell_oxdiff_angle_beta          99.4420(16)
_cell_oxdiff_angle_gamma         89.9213(14)
_cell_oxdiff_volume              10662.7(3)
_cell_oxdiff_measurement_reflns_used 11265
_diffrn_measurement_specimen_support 'polyimid foil'
####################################################################### 
# 
# 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_ga_lm10_sq
_database_code_depnum_ccdc_archive 'CCDC 1826628'
_audit_update_record             
;
2018-02-28 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;
_audit_creation_date             2016-06-27

_audit_block_code                ga_lm10
_audit_block_refno               2727
_audit_block_usercomment         'LM009, block, orange'


_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:44:14 for OlexSys, GUI svn.r5381)
;

# start Validation Reply Form
_vrf_CHEMW03_ga_lm10_sq          
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.95 <> 1.05
RESPONSE: see _platon_squeeze
;
_vrf_PLAT910_ga_lm10_sq          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         32 Note
RESPONSE: limited by diffractometer
;
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C57 H80 Cl N3 P2 Zr'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         995.85
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      120(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   12.6621(2)
_cell_length_b                   18.1002(3)
_cell_length_c                   23.9357(3)
_cell_angle_alpha                100.8658(12)
_cell_angle_beta                 95.4948(13)
_cell_angle_gamma                103.4908(14)
_cell_volume                     5182.33(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36948
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      31.0950
_cell_measurement_theta_min      3.2310
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -23 20 0.0578
-15 -1 -11 0.0877
1 -17 -19 0.1112
3 1 31 0.1307
-16 1 17 0.0289
-5 24 -17 0.0563
16 -2 -16 0.0255
-9 -18 7 0.0856
-5 14 -30 0.0873
6 0 29 0.1269
8 -4 29 0.1179
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.057
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9995 -22.9969 19.9962 -0.0125 -0.0918 1.0037
-14.9972 -1.0010 -10.9972 -0.6606 -0.6758 -0.3070
0.9999 -16.9975 -18.9981 0.1956 -0.9517 0.1847
2.9996 0.9998 30.9957 -0.1581 0.8549 0.4893
-15.9969 0.9983 16.9992 -0.9905 0.0359 0.0643
-4.9994 23.9967 -16.9966 -0.0151 0.1947 -0.9845
15.9969 -1.9982 -15.9994 0.9775 -0.0422 -0.0210
-8.9980 -17.9985 6.9994 -0.5843 -0.6076 0.5102
-4.9994 13.9982 -29.9952 0.0882 -0.4240 -0.9107
6.0000 0.0000 29.0000 0.0133 0.8521 0.5183
8.0000 -4.0000 29.0000 0.1044 0.7808 0.6508

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            184312
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.338
_diffrn_reflns_theta_min         3.080
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  72.00   0.50   12.50    --   28.16 -99.00  60.00  184
  2  ω     -3.00  99.00   0.50   12.50    --   28.16  77.00-120.00  204
  3  ω     -3.00  99.00   0.50   12.50    --   28.16  77.00 -30.00  204
  4  ω    -43.00  60.00   0.50   12.50    --   28.16 -77.00 120.00  206
  5  ω    -43.00  62.00   0.50   12.50    --   28.16 -81.00-128.00  210
  6  ω      7.00  97.00   0.50   12.50    --   28.16  57.00  90.00  180
  7  ω    -41.00  50.00   0.50   12.50    --   28.16 -57.00 -60.00  182
  8  ω      7.00  97.00   0.50   12.50    --   28.16  57.00-150.00  180
  9  ω     -3.00  99.00   0.50   12.50    --   28.16  77.00 150.00  204
 10  ω    -41.00  50.00   0.50   12.50    --   28.16 -57.00 120.00  182
 11  ω     -3.00  99.00   0.50   12.50    --   28.16  77.00  60.00  204
 12  ω    -20.00  72.00   0.50   12.50    --   28.16 -99.00 -90.00  184
 13  ω      7.00  97.00   0.50   12.50    --   28.16  57.00 150.00  180
 14  ω      1.00  86.00   0.50   12.50    --   28.16  38.00  30.00  170
 15  ω      1.00 101.00   0.50   12.50    --   28.16  38.00-150.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0513056000
_diffrn_orient_matrix_UB_12      0.0028635000
_diffrn_orient_matrix_UB_13      -0.0101571000
_diffrn_orient_matrix_UB_21      0.0253188000
_diffrn_orient_matrix_UB_22      0.0304916000
_diffrn_orient_matrix_UB_23      0.0241461000
_diffrn_orient_matrix_UB_31      0.0108574000
_diffrn_orient_matrix_UB_32      -0.0276949000
_diffrn_orient_matrix_UB_33      0.0156278000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25107
_reflns_number_total             35040
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
'encif (Wadepohl, 2009-17); encifer 1.5.2 (CCDC, 2016)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_shelxl_version_number           2018/1
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.906
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         35040
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+2.0752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1213
_refine_special_details          ?
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C76A-C77A \\sim C76A-C78A \\sim C76A-C79A \\sim C76B-C77B \\sim C76B-C78B
\\sim C76B-C79B
 with sigma of 0.02
 C10-C20A \\sim C10-C20B \\sim C65-C76A \\sim C65-C76B
 with sigma of 0.02
 C77A-C78A \\sim C77A-C79A \\sim C78A-C79A \\sim C77B-C78B \\sim C77B-C79B
\\sim C78B-C79B
 with sigma of 0.02
 C93A-C94 \\sim C93B-C94 \\sim C93A-C95A \\sim C93B-C95B
 with sigma of 0.02
 C94-C95A \\sim C94-C95B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10
\\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18
\\sim C19 \\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C20B \\sim C21B
\\sim C22B \\sim C23B \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim
C53 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76A
\\sim C77A \\sim C78A \\sim C79A \\sim C76B \\sim C77B \\sim C78B \\sim C79B
\\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87
\\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C94 \\sim C93A \\sim
C95A \\sim C93B \\sim C95B \\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100
\\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107
\\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113: within 1A
with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C16, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20A, C21A, C22A, C23A, C20B, C21B, C22B, C23B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76A, C77A, C78A, C79A, C76B, C77B, C78B, C79B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C80, C81, C82, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C94, C93A, C95A, C93B, C95B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C16, C17, C18, C19} sigma for 1-2: 0.02, 1-3: 0.04
as
{C20A, C21A, C22A, C23A}
{C16, C17, C18, C19} sigma for 1-2: 0.02, 1-3: 0.04
as
{C20B, C21B, C22B, C23B}
{C16, C17, C18, C19} sigma for 1-2: 0.02, 1-3: 0.04
as
{C80, C81, C82, C83}
6. Others
 Sof(C76B)=Sof(C77B)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78B)=Sof(H78D)=
 Sof(H78E)=Sof(H78F)=Sof(C79B)=Sof(H79D)=Sof(H79E)=Sof(H79F)=1-FVAR(1)
 Sof(C76A)=Sof(C77A)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78A)=Sof(H78A)=
 Sof(H78B)=Sof(H78C)=Sof(C79A)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(1)
 Sof(H94D)=Sof(H94E)=Sof(H94F)=Sof(C93B)=Sof(H93B)=Sof(C95B)=Sof(H95D)=
 Sof(H95E)=Sof(H95F)=1-FVAR(2)
 Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C93A)=Sof(H93A)=Sof(C95A)=Sof(H95A)=
 Sof(H95B)=Sof(H95C)=FVAR(2)
 Sof(C20B)=Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(3)
 Sof(C20A)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(3)
7.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C30(H30), C33(H33), C84(H84), C87(H87), C90(H90),
 C93A(H93A), C93B(H93B)
7.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C74(H74A,H74B), C75(H75A,H75B)
7.c Me refined with riding coordinates:
 C77A(H77A,H77B,H77C), C78A(H78A,H78B,H78C), C79A(H79A,H79B,H79C), C77B(H77D,
 H77E,H77F), C78B(H78D,H78E,H78F), C79B(H79D,H79E,H79F)
7.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C9(H9), C11(H11), C38(H38), C39(H39), C40(H40), C41(H41),
 C43(H43), C44(H44), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52), C53(H53),
  C64(H64), C66(H66), C69(H69), C71(H71), C98(H98), C99(H99), C100(H100),
 C101(H101), C103(H103), C104(H104), C107(H107), C108(H108), C109(H109),
 C110(H110), C112(H112), C113(H113)
7.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21A(H21A,H21B,
 H21C), C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C), C21B(H21D,H21E,H21F),
 C22B(H22D,H22E,H22F), C23B(H23D,H23E,H23F), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C), C86(H86A,H86B,
 H86C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C91(H91A,H91B,H91C), C92(H92A,
 H92B,H92C), C94(H94A,H94B,H94C), C94(H94D,H94E,H94F), C95A(H95A,H95B,H95C),
 C95B(H95D,H95E,H95F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 1.53229(2) 0.27067(2) 1.01538(2) 0.01809(4) Uani 1 1 d . . . . .
Cl1 Cl 1.64851(4) 0.40825(3) 1.04823(2) 0.02717(11) Uani 1 1 d . . . . .
P1 P 1.71821(4) 0.23531(3) 0.97964(2) 0.02403(11) Uani 1 1 d . . . . .
P2 P 1.35843(5) 0.33510(3) 1.02269(2) 0.02231(11) Uani 1 1 d . . . . .
N1 N 1.49175(14) 0.25738(9) 0.92004(7) 0.0198(3) Uani 1 1 d . . . . .
N2 N 1.55718(14) 0.24675(9) 1.09765(7) 0.0210(3) Uani 1 1 d . . . . .
N3 N 1.42874(14) 0.15804(10) 1.00838(7) 0.0204(3) Uani 1 1 d . . . . .
C2 C 1.42730(16) 0.29688(11) 0.89045(8) 0.0196(4) Uani 1 1 d . U . . .
C3 C 1.38005(17) 0.35839(11) 0.91119(8) 0.0207(4) Uani 1 1 d . U . . .
C4 C 1.32208(17) 0.38593(12) 0.87110(8) 0.0224(4) Uani 1 1 d . U . . .
H4 H 1.290352 0.427176 0.885105 0.027 Uiso 1 1 calc R . . . .
C5 C 1.30679(17) 0.35732(11) 0.81123(8) 0.0212(4) Uani 1 1 d . U . . .
C6 C 1.35333(16) 0.29764(12) 0.79124(8) 0.0217(4) Uani 1 1 d . U . . .
H6 H 1.345333 0.276593 0.751129 0.026 Uiso 1 1 calc R . . . .
C7 C 1.41262(16) 0.26807(11) 0.83045(8) 0.0202(4) Uani 1 1 d . U . . .
C8 C 1.47041(16) 0.20841(11) 0.82076(8) 0.0213(4) Uani 1 1 d . U . . .
C9 C 1.48603(17) 0.16344(12) 0.76956(9) 0.0235(4) Uani 1 1 d . U . . .
H9 H 1.451524 0.167897 0.733753 0.028 Uiso 1 1 calc R . . . .
C10 C 1.55187(17) 0.11233(12) 0.77100(9) 0.0244(4) Uani 1 1 d D U . . .
C11 C 1.59959(17) 0.10841(12) 0.82551(9) 0.0250(4) Uani 1 1 d . U . . .
H11 H 1.645158 0.073689 0.826936 0.030 Uiso 1 1 calc R . . . .
C12 C 1.58514(17) 0.15157(12) 0.87762(9) 0.0228(4) Uani 1 1 d . U . . .
C13 C 1.51814(16) 0.20362(11) 0.87524(8) 0.0207(4) Uani 1 1 d . U . . .
C14 C 1.64705(18) 0.14148(12) 0.93171(9) 0.0259(4) Uani 1 1 d . U . . .
H14A H 1.701410 0.111840 0.921122 0.031 Uiso 1 1 calc R . . . .
H14B H 1.594944 0.110926 0.952340 0.031 Uiso 1 1 calc R . . . .
C15 C 1.39028(19) 0.40033(12) 0.97317(8) 0.0239(4) Uani 1 1 d . U . . .
H15A H 1.340209 0.435074 0.975667 0.029 Uiso 1 1 calc R . . . .
H15B H 1.466187 0.433370 0.985619 0.029 Uiso 1 1 calc R . . . .
C16 C 1.24261(18) 0.39486(12) 0.77212(8) 0.0246(4) Uani 1 1 d D U . . .
C17 C 1.3046(2) 0.48033(14) 0.77819(11) 0.0406(6) Uani 1 1 d D U . . .
H17A H 1.313099 0.508051 0.818347 0.061 Uiso 1 1 calc GR . . . .
H17B H 1.263164 0.504594 0.753624 0.061 Uiso 1 1 calc GR . . . .
H17C H 1.377251 0.482890 0.766479 0.061 Uiso 1 1 calc GR . . . .
C18 C 1.1282(2) 0.39130(15) 0.78992(10) 0.0345(5) Uani 1 1 d D U . . .
H18A H 1.090949 0.337272 0.789626 0.052 Uiso 1 1 calc GR . . . .
H18B H 1.084895 0.410991 0.762774 0.052 Uiso 1 1 calc GR . . . .
H18C H 1.135959 0.423356 0.828685 0.052 Uiso 1 1 calc GR . . . .
C19 C 1.2279(2) 0.35351(13) 0.70912(9) 0.0300(5) Uani 1 1 d D U . . .
H19A H 1.299968 0.357402 0.696518 0.045 Uiso 1 1 calc GR . . . .
H19B H 1.184515 0.377983 0.685680 0.045 Uiso 1 1 calc GR . . . .
H19C H 1.189610 0.298564 0.704667 0.045 Uiso 1 1 calc GR . . . .
C20A C 1.5834(8) 0.0649(6) 0.7178(4) 0.0259(16) Uani 0.563(13) 1 d D U P A 5
C21A C 1.5060(8) 0.0634(6) 0.6645(3) 0.060(2) Uani 0.563(13) 1 d D U P A 5
H21A H 1.429974 0.042629 0.670043 0.090 Uiso 0.563(13) 1 calc GR . P A 5
H21B H 1.522825 0.030152 0.631006 0.090 Uiso 0.563(13) 1 calc GR . P A 5
H21C H 1.515539 0.116331 0.658192 0.090 Uiso 0.563(13) 1 calc GR . P A 5
C22A C 1.7012(6) 0.1034(4) 0.7107(4) 0.0501(19) Uani 0.563(13) 1 d D U P A 5
H22A H 1.705266 0.155587 0.703851 0.075 Uiso 0.563(13) 1 calc GR . P A 5
H22B H 1.722789 0.071843 0.677896 0.075 Uiso 0.563(13) 1 calc GR . P A 5
H22C H 1.750948 0.107192 0.745691 0.075 Uiso 0.563(13) 1 calc GR . P A 5
C23A C 1.5771(9) -0.0197(6) 0.7231(6) 0.0405(19) Uani 0.563(13) 1 d D U P A 5
H23A H 1.630910 -0.019580 0.755366 0.061 Uiso 0.563(13) 1 calc GR . P A 5
H23B H 1.593163 -0.048782 0.687433 0.061 Uiso 0.563(13) 1 calc GR . P A 5
H23C H 1.503196 -0.044313 0.729708 0.061 Uiso 0.563(13) 1 calc GR . P A 5
C20B C 1.5684(10) 0.0650(7) 0.7133(5) 0.031(2) Uani 0.437(13) 1 d D U P A 6
C21B C 1.4639(8) 0.0339(6) 0.6703(4) 0.045(2) Uani 0.437(13) 1 d D U P A 6
H21D H 1.406572 0.003478 0.687687 0.068 Uiso 0.437(13) 1 calc GR . P A 6
H21E H 1.477956 0.000625 0.636016 0.068 Uiso 0.437(13) 1 calc GR . P A 6
H21F H 1.439635 0.077529 0.659481 0.068 Uiso 0.437(13) 1 calc GR . P A 6
C22B C 1.6550(11) 0.1174(5) 0.6874(6) 0.064(3) Uani 0.437(13) 1 d D U P A 6
H22D H 1.625757 0.159147 0.676596 0.097 Uiso 0.437(13) 1 calc GR . P A 6
H22E H 1.673255 0.086456 0.653275 0.097 Uiso 0.437(13) 1 calc GR . P A 6
H22F H 1.721207 0.140171 0.715890 0.097 Uiso 0.437(13) 1 calc GR . P A 6
C23B C 1.6109(12) -0.0051(8) 0.7236(8) 0.051(3) Uani 0.437(13) 1 d D U P A 6
H23D H 1.683335 0.013491 0.747297 0.077 Uiso 0.437(13) 1 calc GR . P A 6
H23E H 1.616777 -0.036824 0.686563 0.077 Uiso 0.437(13) 1 calc GR . P A 6
H23F H 1.559711 -0.036706 0.743404 0.077 Uiso 0.437(13) 1 calc GR . P A 6
C24 C 1.82085(19) 0.21218(15) 1.02953(10) 0.0336(5) Uani 1 1 d . U . . .
H24 H 1.871212 0.188847 1.006269 0.040 Uiso 1 1 calc R . . . .
C25 C 1.8893(2) 0.28549(18) 1.07158(12) 0.0486(7) Uani 1 1 d . U . . .
H25A H 1.928048 0.321885 1.050201 0.073 Uiso 1 1 calc GR . . . .
H25B H 1.942914 0.271772 1.097422 0.073 Uiso 1 1 calc GR . . . .
H25C H 1.841176 0.309994 1.094180 0.073 Uiso 1 1 calc GR . . . .
C26 C 1.7661(2) 0.15346(16) 1.06228(11) 0.0385(6) Uani 1 1 d . U . . .
H26A H 1.718932 0.176159 1.086757 0.058 Uiso 1 1 calc GR . . . .
H26B H 1.822473 0.139617 1.086264 0.058 Uiso 1 1 calc GR . . . .
H26C H 1.721654 0.106641 1.034976 0.058 Uiso 1 1 calc GR . . . .
C27 C 1.80454(18) 0.29232(14) 0.93625(10) 0.0316(5) Uani 1 1 d . U . . .
H27 H 1.868086 0.327884 0.964109 0.038 Uiso 1 1 calc R . . . .
C28 C 1.7483(2) 0.34495(18) 0.90924(14) 0.0522(8) Uani 1 1 d . U . . .
H28A H 1.689120 0.313230 0.878768 0.078 Uiso 1 1 calc GR . . . .
H28B H 1.801827 0.380022 0.892832 0.078 Uiso 1 1 calc GR . . . .
H28C H 1.717679 0.375657 0.938644 0.078 Uiso 1 1 calc GR . . . .
C29 C 1.8546(2) 0.24313(16) 0.89219(11) 0.0388(6) Uani 1 1 d . U . . .
H29A H 1.884689 0.206740 0.910342 0.058 Uiso 1 1 calc GR . . . .
H29B H 1.913537 0.277308 0.878247 0.058 Uiso 1 1 calc GR . . . .
H29C H 1.797789 0.213873 0.859801 0.058 Uiso 1 1 calc GR . . . .
C30 C 1.3389(2) 0.39636(14) 1.09049(9) 0.0328(5) Uani 1 1 d . U . . .
H30 H 1.259957 0.397408 1.087132 0.039 Uiso 1 1 calc R . . . .
C31 C 1.3628(3) 0.36010(18) 1.14160(10) 0.0495(7) Uani 1 1 d . U . . .
H31A H 1.323987 0.304748 1.132330 0.074 Uiso 1 1 calc GR . . . .
H31B H 1.337889 0.386665 1.175447 0.074 Uiso 1 1 calc GR . . . .
H31C H 1.441989 0.365678 1.149745 0.074 Uiso 1 1 calc GR . . . .
C32 C 1.4068(2) 0.47898(16) 1.10148(11) 0.0446(6) Uani 1 1 d . U . . .
H32A H 1.484423 0.479571 1.101623 0.067 Uiso 1 1 calc GR . . . .
H32B H 1.396810 0.507481 1.138852 0.067 Uiso 1 1 calc GR . . . .
H32C H 1.383531 0.503835 1.071149 0.067 Uiso 1 1 calc GR . . . .
C33 C 1.22037(19) 0.27135(15) 0.99100(11) 0.0340(5) Uani 1 1 d . U . . .
H33 H 1.229845 0.235892 0.955444 0.041 Uiso 1 1 calc R . . . .
C34 C 1.1392(2) 0.31600(18) 0.97241(13) 0.0475(7) Uani 1 1 d . U . . .
H34A H 1.130692 0.353708 1.005781 0.071 Uiso 1 1 calc GR . . . .
H34B H 1.067857 0.279350 0.956423 0.071 Uiso 1 1 calc GR . . . .
H34C H 1.166967 0.343523 0.943128 0.071 Uiso 1 1 calc GR . . . .
C35 C 1.1739(2) 0.21974(16) 1.03103(13) 0.0431(6) Uani 1 1 d . U . . .
H35A H 1.228614 0.193485 1.043430 0.065 Uiso 1 1 calc GR . . . .
H35B H 1.107386 0.180735 1.010644 0.065 Uiso 1 1 calc GR . . . .
H35C H 1.155977 0.251820 1.064751 0.065 Uiso 1 1 calc GR . . . .
C36 C 1.49457(17) 0.17409(12) 1.11186(8) 0.0209(4) Uani 1 1 d . U . . .
H36 H 1.4420(19) 0.1898(13) 1.1354(10) 0.025 Uiso 1 1 d R . . . .
C37 C 1.56712(17) 0.14016(12) 1.14922(8) 0.0216(4) Uani 1 1 d . U . . .
C38 C 1.56187(17) 0.06165(12) 1.14309(9) 0.0238(4) Uani 1 1 d . U . . .
H38 H 1.510862 0.024715 1.113328 0.029 Uiso 1 1 calc R . . . .
C39 C 1.63050(18) 0.03618(13) 1.18007(9) 0.0270(4) Uani 1 1 d . U . . .
H39 H 1.627001 -0.017709 1.175074 0.032 Uiso 1 1 calc R . . . .
C40 C 1.70354(19) 0.08951(14) 1.22397(9) 0.0303(5) Uani 1 1 d . U . . .
H40 H 1.749573 0.072200 1.249566 0.036 Uiso 1 1 calc R . . . .
C41 C 1.70985(19) 0.16836(14) 1.23076(9) 0.0300(5) Uani 1 1 d . U . . .
H41 H 1.760292 0.204768 1.261048 0.036 Uiso 1 1 calc R . . . .
C42 C 1.64264(18) 0.19465(12) 1.19344(8) 0.0248(4) Uani 1 1 d . U . . .
C43 C 1.65764(19) 0.27676(13) 1.19375(9) 0.0291(5) Uani 1 1 d . U . . .
H43 H 1.691688 0.315045 1.227537 0.035 Uiso 1 1 calc R . . . .
C44 C 1.62299(18) 0.29819(12) 1.14588(9) 0.0264(4) Uani 1 1 d . U . . .
H44 H 1.644735 0.351761 1.144846 0.032 Uiso 1 1 calc R . . . .
C45 C 1.43268(16) 0.11620(11) 1.05619(8) 0.0192(4) Uani 1 1 d . U . . .
H45 H 1.4744(19) 0.0773(13) 1.0439(10) 0.023 Uiso 1 1 d R . . . .
C46 C 1.32011(17) 0.07011(11) 1.06431(9) 0.0215(4) Uani 1 1 d . U . . .
C47 C 1.29240(18) 0.05820(12) 1.11737(9) 0.0253(4) Uani 1 1 d . U . . .
H47 H 1.343520 0.082287 1.151291 0.030 Uiso 1 1 calc R . . . .
C48 C 1.19027(19) 0.01122(14) 1.12116(10) 0.0311(5) Uani 1 1 d . U . . .
H48 H 1.172410 0.003189 1.157583 0.037 Uiso 1 1 calc R . . . .
C49 C 1.11459(18) -0.02386(14) 1.07205(10) 0.0322(5) Uani 1 1 d . U . . .
H49 H 1.045084 -0.055969 1.074727 0.039 Uiso 1 1 calc R . . . .
C50 C 1.14087(18) -0.01184(13) 1.01910(10) 0.0294(5) Uani 1 1 d . U . . .
H50 H 1.088624 -0.035400 0.985536 0.035 Uiso 1 1 calc R . . . .
C51 C 1.24339(17) 0.03456(12) 1.01433(9) 0.0242(4) Uani 1 1 d . U . . .
C52 C 1.27175(18) 0.05256(13) 0.96042(9) 0.0279(4) Uani 1 1 d . U . . .
H52 H 1.230924 0.021245 0.925084 0.034 Uiso 1 1 calc R . . . .
C53 C 1.35611(17) 0.11377(12) 0.96030(9) 0.0240(4) Uani 1 1 d . U . . .
H53 H 1.366526 0.127603 0.924479 0.029 Uiso 1 1 calc R . . . .
Zr61 Zr 0.97813(2) 0.22757(2) 0.48147(2) 0.01600(4) Uani 1 1 d . . . . .
Cl61 Cl 0.89574(5) 0.08789(3) 0.43221(2) 0.02840(11) Uani 1 1 d . . . . .
P61 P 0.76750(4) 0.24363(3) 0.47521(2) 0.02086(10) Uani 1 1 d . . . . .
P62 P 1.15554(4) 0.17763(3) 0.51590(2) 0.01954(10) Uani 1 1 d . . . . .
N61 N 0.94832(13) 0.23248(9) 0.57304(7) 0.0175(3) Uani 1 1 d . . . . .
N62 N 1.01138(14) 0.25824(9) 0.40287(7) 0.0204(3) Uani 1 1 d . . . . .
N63 N 1.07003(13) 0.34570(9) 0.50440(7) 0.0184(3) Uani 1 1 d . . . . .
C62 C 0.89075(15) 0.28026(11) 0.60502(8) 0.0174(3) Uani 1 1 d . U . . .
C63 C 0.82741(16) 0.32889(11) 0.58716(8) 0.0194(4) Uani 1 1 d . U . . .
C64 C 0.77367(17) 0.36539(12) 0.62796(9) 0.0234(4) Uani 1 1 d . U . . .
H64 H 0.731299 0.398124 0.616082 0.028 Uiso 1 1 calc R . . . .
C65 C 0.77756(18) 0.35736(12) 0.68502(9) 0.0255(4) Uani 1 1 d D U . . .
C66 C 0.83957(16) 0.30922(11) 0.70191(8) 0.0214(4) Uani 1 1 d . U . . .
H66 H 0.844749 0.302025 0.740284 0.026 Uiso 1 1 calc R . . . .
C67 C 0.89425(15) 0.27146(11) 0.66225(8) 0.0174(3) Uani 1 1 d . U . . .
C68 C 0.95553(15) 0.21477(11) 0.66744(8) 0.0169(3) Uani 1 1 d . U . . .
C69 C 0.98012(15) 0.18316(11) 0.71434(8) 0.0194(4) Uani 1 1 d . U . . .
H69 H 0.956496 0.199787 0.749994 0.023 Uiso 1 1 calc R . . . .
C70 C 1.03921(16) 0.12735(11) 0.70864(8) 0.0194(4) Uani 1 1 d . U . . .
C71 C 1.07183(16) 0.10585(11) 0.65474(8) 0.0207(4) Uani 1 1 d . U . . .
H71 H 1.112916 0.067928 0.650545 0.025 Uiso 1 1 calc R . . . .
C72 C 1.04830(16) 0.13610(11) 0.60703(8) 0.0188(4) Uani 1 1 d . U . . .
C73 C 0.98706(15) 0.19231(11) 0.61317(8) 0.0173(3) Uani 1 1 d . U . . .
C74 C 1.08904(17) 0.10313(12) 0.55249(9) 0.0224(4) Uani 1 1 d . U . . .
H74A H 1.026106 0.066487 0.525755 0.027 Uiso 1 1 calc R . . . .
H74B H 1.141846 0.073271 0.562254 0.027 Uiso 1 1 calc R . . . .
C75 C 0.80495(17) 0.33844(12) 0.52634(8) 0.0222(4) Uani 1 1 d . U . . .
H75A H 0.871127 0.372182 0.516683 0.027 Uiso 1 1 calc R . . . .
H75B H 0.744365 0.364150 0.523052 0.027 Uiso 1 1 calc R . . . .
C76A C 0.7237(5) 0.4034(4) 0.7316(3) 0.0256(14) Uani 0.504(4) 1 d D U P B 1
C77A C 0.8057(4) 0.4504(2) 0.78540(18) 0.0309(11) Uani 0.504(4) 1 d D U P B 1
H77A H 0.862523 0.489577 0.774358 0.046 Uiso 0.504(4) 1 calc R . P B 1
H77B H 0.766745 0.476257 0.813273 0.046 Uiso 0.504(4) 1 calc R . P B 1
H77C H 0.839862 0.415155 0.802755 0.046 Uiso 0.504(4) 1 calc R . P B 1
C78A C 0.6685(6) 0.4599(4) 0.7075(3) 0.0468(17) Uani 0.504(4) 1 d D U P B 1
H78A H 0.724203 0.499910 0.696443 0.070 Uiso 0.504(4) 1 calc R . P B 1
H78B H 0.614585 0.431322 0.673645 0.070 Uiso 0.504(4) 1 calc R . P B 1
H78C H 0.631366 0.484736 0.736871 0.070 Uiso 0.504(4) 1 calc R . P B 1
C79A C 0.6344(4) 0.3419(3) 0.7483(2) 0.0338(11) Uani 0.504(4) 1 d D U P B 1
H79A H 0.667859 0.304988 0.763915 0.051 Uiso 0.504(4) 1 calc R . P B 1
H79B H 0.597478 0.367362 0.777503 0.051 Uiso 0.504(4) 1 calc R . P B 1
H79C H 0.580697 0.313948 0.714276 0.051 Uiso 0.504(4) 1 calc R . P B 1
C76B C 0.6945(6) 0.3880(4) 0.7195(3) 0.0259(14) Uani 0.496(4) 1 d D U P B 2
C77B C 0.7049(4) 0.3680(3) 0.7784(2) 0.0359(12) Uani 0.496(4) 1 d D U P B 2
H77D H 0.780401 0.390335 0.797991 0.054 Uiso 0.496(4) 1 calc R . P B 2
H77E H 0.654487 0.389422 0.801318 0.054 Uiso 0.496(4) 1 calc R . P B 2
H77F H 0.686332 0.311285 0.773863 0.054 Uiso 0.496(4) 1 calc R . P B 2
C78B C 0.7241(5) 0.4764(3) 0.7249(3) 0.0381(14) Uani 0.496(4) 1 d D U P B 2
H78D H 0.716874 0.487800 0.686511 0.057 Uiso 0.496(4) 1 calc R . P B 2
H78E H 0.674387 0.498884 0.747641 0.057 Uiso 0.496(4) 1 calc R . P B 2
H78F H 0.799934 0.498884 0.744015 0.057 Uiso 0.496(4) 1 calc R . P B 2
C79B C 0.5760(4) 0.3521(3) 0.6907(2) 0.0395(13) Uani 0.496(4) 1 d D U P B 2
H79D H 0.566882 0.364078 0.652519 0.059 Uiso 0.496(4) 1 calc R . P B 2
H79E H 0.558394 0.295526 0.686763 0.059 Uiso 0.496(4) 1 calc R . P B 2
H79F H 0.526548 0.373662 0.714218 0.059 Uiso 0.496(4) 1 calc R . P B 2
C80 C 1.06516(18) 0.08686(12) 0.75720(9) 0.0251(4) Uani 1 1 d D U . . .
C81 C 1.0434(3) 0.12815(17) 0.81489(10) 0.0470(7) Uani 1 1 d D U . . .
H81A H 1.088122 0.182141 0.824396 0.071 Uiso 1 1 calc GR . . . .
H81B H 1.062663 0.101344 0.844811 0.071 Uiso 1 1 calc GR . . . .
H81C H 0.965528 0.127541 0.812579 0.071 Uiso 1 1 calc GR . . . .
C82 C 1.1863(2) 0.08583(16) 0.76382(11) 0.0398(6) Uani 1 1 d D U . . .
H82A H 1.202046 0.057336 0.727853 0.060 Uiso 1 1 calc GR . . . .
H82B H 1.201862 0.060134 0.795069 0.060 Uiso 1 1 calc GR . . . .
H82C H 1.232491 0.139373 0.772770 0.060 Uiso 1 1 calc GR . . . .
C83 C 0.9934(2) 0.00302(15) 0.74205(12) 0.0448(6) Uani 1 1 d D U . . .
H83A H 0.915853 0.003405 0.736672 0.067 Uiso 1 1 calc GR . . . .
H83B H 1.007256 -0.023044 0.773333 0.067 Uiso 1 1 calc GR . . . .
H83C H 1.011220 -0.024956 0.706461 0.067 Uiso 1 1 calc GR . . . .
C84 C 1.23171(18) 0.12977(13) 0.46375(9) 0.0273(4) Uani 1 1 d . U . . .
H84 H 1.305101 0.132472 0.484817 0.033 Uiso 1 1 calc R . . . .
C85 C 1.2514(2) 0.17425(16) 0.41574(11) 0.0420(6) Uani 1 1 d . U . . .
H85A H 1.181252 0.168641 0.392076 0.063 Uiso 1 1 calc GR . . . .
H85B H 1.300564 0.153113 0.391728 0.063 Uiso 1 1 calc GR . . . .
H85C H 1.285085 0.229475 0.432652 0.063 Uiso 1 1 calc GR . . . .
C86 C 1.1754(2) 0.04459(14) 0.43875(11) 0.0405(6) Uani 1 1 d . U . . .
H86A H 1.169814 0.016049 0.469763 0.061 Uiso 1 1 calc GR . . . .
H86B H 1.218382 0.022815 0.411083 0.061 Uiso 1 1 calc GR . . . .
H86C H 1.101719 0.039871 0.419258 0.061 Uiso 1 1 calc GR . . . .
C87 C 1.25983(17) 0.24662(13) 0.57267(9) 0.0249(4) Uani 1 1 d . U . . .
H87 H 1.218845 0.274350 0.599586 0.030 Uiso 1 1 calc R . . . .
C88 C 1.33477(19) 0.30935(14) 0.54897(11) 0.0325(5) Uani 1 1 d . U . . .
H88A H 1.384150 0.286081 0.526467 0.049 Uiso 1 1 calc GR . . . .
H88B H 1.378167 0.350689 0.580986 0.049 Uiso 1 1 calc GR . . . .
H88C H 1.289836 0.331356 0.524318 0.049 Uiso 1 1 calc GR . . . .
C89 C 1.32684(18) 0.20717(15) 0.60878(10) 0.0322(5) Uani 1 1 d . U . . .
H89A H 1.278153 0.175355 0.629568 0.048 Uiso 1 1 calc GR . . . .
H89B H 1.383571 0.247004 0.636381 0.048 Uiso 1 1 calc GR . . . .
H89C H 1.361604 0.173927 0.583451 0.048 Uiso 1 1 calc GR . . . .
C90 C 0.69191(18) 0.26269(13) 0.41188(9) 0.0290(5) Uani 1 1 d . U . . .
H90 H 0.634424 0.288599 0.425289 0.035 Uiso 1 1 calc R . . . .
C91 C 0.76913(19) 0.31798(14) 0.38379(10) 0.0313(5) Uani 1 1 d . U . . .
H91A H 0.807093 0.365209 0.412620 0.047 Uiso 1 1 calc GR . . . .
H91B H 0.726615 0.331862 0.352793 0.047 Uiso 1 1 calc GR . . . .
H91C H 0.823234 0.292339 0.367938 0.047 Uiso 1 1 calc GR . . . .
C92 C 0.6344(2) 0.18715(16) 0.36832(11) 0.0462(7) Uani 1 1 d . U . . .
H92A H 0.687659 0.156803 0.359084 0.069 Uiso 1 1 calc GR . . . .
H92B H 0.603263 0.199478 0.333204 0.069 Uiso 1 1 calc GR . . . .
H92C H 0.575520 0.156756 0.384773 0.069 Uiso 1 1 calc GR . . . .
C94 C 0.5625(2) 0.20975(17) 0.51430(14) 0.0483(7) Uani 1 1 d D U . . .
H94A H 0.577516 0.261646 0.539353 0.073 Uiso 0.698(6) 1 calc GR . P C 3
H94B H 0.508778 0.172814 0.529193 0.073 Uiso 0.698(6) 1 calc GR . P C 3
H94C H 0.532924 0.211498 0.475342 0.073 Uiso 0.698(6) 1 calc GR . P C 3
H94D H 0.535328 0.187702 0.546175 0.073 Uiso 0.302(6) 1 calc GR . P C 4
H94E H 0.501561 0.200146 0.483118 0.073 Uiso 0.302(6) 1 calc GR . P C 4
H94F H 0.594064 0.265953 0.527735 0.073 Uiso 0.302(6) 1 calc GR . P C 4
C93A C 0.6695(3) 0.1835(2) 0.51276(19) 0.0254(9) Uani 0.698(6) 1 d D U P C 3
H93A H 0.704966 0.192846 0.553512 0.030 Uiso 0.698(6) 1 calc R . P C 3
C95A C 0.6428(3) 0.0959(2) 0.48809(17) 0.0420(10) Uani 0.698(6) 1 d D U P C 3
H95A H 0.601922 0.083909 0.449207 0.063 Uiso 0.698(6) 1 calc GR . P C 3
H95B H 0.598172 0.068157 0.512661 0.063 Uiso 0.698(6) 1 calc GR . P C 3
H95C H 0.711173 0.079544 0.486589 0.063 Uiso 0.698(6) 1 calc GR . P C 3
C93B C 0.6518(8) 0.1709(6) 0.4920(4) 0.0236(18) Uani 0.302(6) 1 d D U P C 4
H93B H 0.618498 0.129927 0.456401 0.028 Uiso 0.302(6) 1 calc R . P C 4
C95B C 0.6895(6) 0.1323(4) 0.5396(3) 0.032(2) Uani 0.302(6) 1 d D U P C 4
H95D H 0.752257 0.112134 0.529574 0.047 Uiso 0.302(6) 1 calc GR . P C 4
H95E H 0.629113 0.089309 0.543391 0.047 Uiso 0.302(6) 1 calc GR . P C 4
H95F H 0.711164 0.170776 0.576112 0.047 Uiso 0.302(6) 1 calc GR . P C 4
C96 C 1.07898(17) 0.33603(12) 0.40083(8) 0.0204(4) Uani 1 1 d . U . . .
H96 H 1.1506(19) 0.3257(13) 0.3911(10) 0.024 Uiso 1 1 d R . . . .
C97 C 1.03334(17) 0.36847(13) 0.35198(9) 0.0242(4) Uani 1 1 d . U . . .
C98 C 1.03294(17) 0.44615(13) 0.35607(10) 0.0274(4) Uani 1 1 d . U . . .
H98 H 1.060719 0.482611 0.391518 0.033 Uiso 1 1 calc R . . . .
C99 C 0.99217(19) 0.47098(15) 0.30865(11) 0.0349(5) Uani 1 1 d . U . . .
H99 H 0.991829 0.524034 0.311792 0.042 Uiso 1 1 calc R . . . .
C100 C 0.9521(2) 0.41773(16) 0.25690(11) 0.0389(6) Uani 1 1 d . U . . .
H100 H 0.924045 0.434455 0.224581 0.047 Uiso 1 1 calc R . . . .
C101 C 0.9527(2) 0.34031(16) 0.25192(10) 0.0360(5) Uani 1 1 d . U . . .
H101 H 0.926136 0.304466 0.216104 0.043 Uiso 1 1 calc R . . . .
C102 C 0.99236(18) 0.31471(14) 0.29947(9) 0.0277(4) Uani 1 1 d . U . . .
C103 C 0.98124(19) 0.23291(14) 0.29888(9) 0.0300(5) Uani 1 1 d . U . . .
H103 H 0.973208 0.196734 0.263419 0.036 Uiso 1 1 calc R . . . .
C104 C 0.98231(18) 0.20825(12) 0.34860(8) 0.0249(4) Uani 1 1 d . U . . .
H104 H 0.962136 0.153770 0.346640 0.030 Uiso 1 1 calc R . . . .
C105 C 1.09777(16) 0.39125(11) 0.45988(8) 0.0195(4) Uani 1 1 d . U . . .
H105 H 1.0490(19) 0.4247(13) 0.4593(10) 0.023 Uiso 1 1 d R . . . .
C106 C 1.21242(16) 0.44701(11) 0.47458(9) 0.0217(4) Uani 1 1 d . U . . .
C107 C 1.28053(17) 0.46435(12) 0.43400(9) 0.0250(4) Uani 1 1 d . U . . .
H107 H 1.258369 0.438366 0.394791 0.030 Uiso 1 1 calc R . . . .
C108 C 1.38160(18) 0.51993(13) 0.45071(11) 0.0299(5) Uani 1 1 d . U . . .
H108 H 1.427469 0.531755 0.422718 0.036 Uiso 1 1 calc R . . . .
C109 C 1.41488(18) 0.55752(13) 0.50741(11) 0.0310(5) Uani 1 1 d . U . . .
H109 H 1.483151 0.595646 0.518449 0.037 Uiso 1 1 calc R . . . .
C110 C 1.34876(18) 0.53975(12) 0.54843(10) 0.0280(4) Uani 1 1 d . U . . .
H110 H 1.372791 0.564997 0.587681 0.034 Uiso 1 1 calc R . . . .
C111 C 1.24668(17) 0.48484(11) 0.53255(9) 0.0230(4) Uani 1 1 d . U . . .
C112 C 1.17855(17) 0.45996(12) 0.57434(9) 0.0247(4) Uani 1 1 d . U . . .
H112 H 1.188193 0.491780 0.611814 0.030 Uiso 1 1 calc R . . . .
C113 C 1.10129(17) 0.39134(12) 0.55981(8) 0.0222(4) Uani 1 1 d . U . . .
H113 H 1.065778 0.372962 0.589608 0.027 Uiso 1 1 calc R . . . .


_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
Zr1 Cl1 2.5130(5) . ?
Zr1 P1 2.7506(6) . ?
Zr1 P2 2.7262(5) . ?
Zr1 N1 2.2450(16) . ?
Zr1 N2 2.1051(16) . ?
Zr1 N3 2.1179(17) . ?
P1 C14 1.835(2) . ?
P1 C24 1.853(2) . ?
P1 C27 1.853(2) . ?
P2 C15 1.833(2) . ?
P2 C30 1.858(2) . ?
P2 C33 1.854(2) . ?
N1 C2 1.425(2) . ?
N1 C13 1.427(2) . ?
N2 C36 1.486(3) . ?
N2 C44 1.394(3) . ?
N3 C45 1.490(2) . ?
N3 C53 1.385(3) . ?
C2 C3 1.415(3) . ?
C2 C7 1.411(3) . ?
C3 C4 1.387(3) . ?
C3 C15 1.512(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.407(3) . ?
C5 C6 1.378(3) . ?
C5 C16 1.533(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(3) . ?
C7 C8 1.436(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.410(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C10 C11 1.406(3) . ?
C10 C20A 1.536(8) . ?
C10 C20B 1.541(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(3) . ?
C12 C13 1.412(3) . ?
C12 C14 1.512(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.536(3) . ?
C16 C18 1.539(3) . ?
C16 C19 1.525(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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20A C21A 1.525(9) . ?
C20A C22A 1.532(9) . ?
C20A C23A 1.544(9) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C20B C21B 1.517(11) . ?
C20B C22B 1.534(11) . ?
C20B C23B 1.540(11) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.523(4) . ?
C24 C26 1.516(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.514(3) . ?
C27 C29 1.531(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.531(3) . ?
C30 C32 1.501(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.531(3) . ?
C33 C35 1.525(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.97(2) . ?
C36 C37 1.528(3) . ?
C36 C45 1.542(3) . ?
C37 C38 1.386(3) . ?
C37 C42 1.407(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(3) . ?
C42 C43 1.452(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.344(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.99(2) . ?
C45 C46 1.525(3) . ?
C46 C47 1.391(3) . ?
C46 C51 1.409(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.400(3) . ?
C51 C52 1.447(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.348(3) . ?
C53 H53 0.9500 . ?
Zr61 Cl61 2.5062(5) . ?
Zr61 P61 2.7425(5) . ?
Zr61 P62 2.7234(5) . ?
Zr61 N61 2.2484(15) . ?
Zr61 N62 2.1122(16) . ?
Zr61 N63 2.1215(16) . ?
P61 C75 1.840(2) . ?
P61 C90 1.846(2) . ?
P61 C93A 1.866(5) . ?
P61 C93B 1.858(11) . ?
P62 C74 1.8307(19) . ?
P62 C84 1.858(2) . ?
P62 C87 1.843(2) . ?
N61 C62 1.420(2) . ?
N61 C73 1.425(2) . ?
N62 C96 1.480(3) . ?
N62 C104 1.397(3) . ?
N63 C105 1.485(2) . ?
N63 C113 1.390(2) . ?
C62 C63 1.416(3) . ?
C62 C67 1.407(2) . ?
C63 C64 1.395(3) . ?
C63 C75 1.506(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.398(3) . ?
C65 C66 1.389(3) . ?
C65 C76A 1.569(8) . ?
C65 C76B 1.536(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.396(2) . ?
C67 C68 1.439(3) . ?
C68 C69 1.394(3) . ?
C68 C73 1.410(2) . ?
C69 H69 0.9500 . ?
C69 C70 1.385(3) . ?
C70 C71 1.405(3) . ?
C70 C80 1.535(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.393(3) . ?
C72 C73 1.411(3) . ?
C72 C74 1.518(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76A C77A 1.542(7) . ?
C76A C78A 1.533(8) . ?
C76A C79A 1.531(8) . ?
C77A H77A 0.9800 . ?
C77A H77B 0.9800 . ?
C77A H77C 0.9800 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C76B C77B 1.521(8) . ?
C76B C78B 1.533(8) . ?
C76B C79B 1.526(7) . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C80 C81 1.523(3) . ?
C80 C82 1.532(3) . ?
C80 C83 1.532(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84 1.0000 . ?
C84 C85 1.530(3) . ?
C84 C86 1.517(3) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87 1.0000 . ?
C87 C88 1.535(3) . ?
C87 C89 1.533(3) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90 1.0000 . ?
C90 C91 1.527(3) . ?
C90 C92 1.529(3) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 H94D 0.9800 . ?
C94 H94E 0.9800 . ?
C94 H94F 0.9800 . ?
C94 C93A 1.539(5) . ?
C94 C93B 1.550(9) . ?
C93A H93A 1.0000 . ?
C93A C95A 1.528(5) . ?
C95A H95A 0.9800 . ?
C95A H95B 0.9800 . ?
C95A H95C 0.9800 . ?
C93B H93B 1.0000 . ?
C93B C95B 1.539(10) . ?
C95B H95D 0.9800 . ?
C95B H95E 0.9800 . ?
C95B H95F 0.9800 . ?
C96 H96 1.01(2) . ?
C96 C97 1.528(3) . ?
C96 C105 1.531(3) . ?
C97 C98 1.392(3) . ?
C97 C102 1.405(3) . ?
C98 H98 0.9500 . ?
C98 C99 1.395(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.386(4) . ?
C100 H100 0.9500 . ?
C100 C101 1.386(4) . ?
C101 H101 0.9500 . ?
C101 C102 1.400(3) . ?
C102 C103 1.451(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.348(3) . ?
C104 H104 0.9500 . ?
C105 H105 0.96(2) . ?
C105 C106 1.528(3) . ?
C106 C107 1.391(3) . ?
C106 C111 1.404(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.400(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.375(3) . ?
C109 H109 0.9500 . ?
C109 C110 1.385(3) . ?
C110 H110 0.9500 . ?
C110 C111 1.403(3) . ?
C111 C112 1.450(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.351(3) . ?
C113 H113 0.9500 . ?

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
Cl1 Zr1 P1 85.940(19) . . ?
Cl1 Zr1 P2 85.253(18) . . ?
P2 Zr1 P1 160.277(17) . . ?
N1 Zr1 Cl1 103.34(4) . . ?
N1 Zr1 P1 79.63(4) . . ?
N1 Zr1 P2 85.29(4) . . ?
N2 Zr1 Cl1 92.83(5) . . ?
N2 Zr1 P1 96.26(5) . . ?
N2 Zr1 P2 101.77(5) . . ?
N2 Zr1 N1 162.90(6) . . ?
N2 Zr1 N3 75.02(6) . . ?
N3 Zr1 Cl1 166.40(5) . . ?
N3 Zr1 P1 101.22(5) . . ?
N3 Zr1 P2 91.19(5) . . ?
N3 Zr1 N1 89.41(6) . . ?
C14 P1 Zr1 95.89(7) . . ?
C14 P1 C24 104.75(11) . . ?
C14 P1 C27 106.67(11) . . ?
C24 P1 Zr1 121.23(7) . . ?
C27 P1 Zr1 122.82(8) . . ?
C27 P1 C24 102.92(11) . . ?
C15 P2 Zr1 98.55(7) . . ?
C15 P2 C30 106.29(10) . . ?
C15 P2 C33 104.24(11) . . ?
C30 P2 Zr1 122.37(8) . . ?
C33 P2 Zr1 117.41(8) . . ?
C33 P2 C30 105.62(11) . . ?
C2 N1 Zr1 127.89(12) . . ?
C2 N1 C13 104.14(15) . . ?
C13 N1 Zr1 127.85(12) . . ?
C36 N2 Zr1 122.08(12) . . ?
C44 N2 Zr1 125.54(14) . . ?
C44 N2 C36 112.06(16) . . ?
C45 N3 Zr1 121.30(12) . . ?
C53 N3 Zr1 125.97(13) . . ?
C53 N3 C45 112.64(16) . . ?
C3 C2 N1 131.04(17) . . ?
C7 C2 N1 111.18(16) . . ?
C7 C2 C3 117.76(17) . . ?
C2 C3 C15 126.50(17) . . ?
C4 C3 C2 117.70(17) . . ?
C4 C3 C15 115.75(17) . . ?
C3 C4 H4 117.6 . . ?
C3 C4 C5 124.86(18) . . ?
C5 C4 H4 117.6 . . ?
C4 C5 C16 118.91(17) . . ?
C6 C5 C4 117.23(17) . . ?
C6 C5 C16 123.84(17) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.68(18) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 C8 106.75(17) . . ?
C6 C7 C2 122.78(18) . . ?
C6 C7 C8 130.45(18) . . ?
C9 C8 C7 130.49(19) . . ?
C9 C8 C13 122.68(18) . . ?
C13 C8 C7 106.76(16) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.95(19) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 116.88(18) . . ?
C9 C10 C20A 125.0(4) . . ?
C9 C10 C20B 118.1(6) . . ?
C11 C10 C20A 118.0(4) . . ?
C11 C10 C20B 125.0(6) . . ?
C10 C11 H11 117.5 . . ?
C12 C11 C10 124.99(19) . . ?
C12 C11 H11 117.5 . . ?
C11 C12 C13 117.28(19) . . ?
C11 C12 C14 117.09(18) . . ?
C13 C12 C14 125.57(18) . . ?
C8 C13 N1 111.15(17) . . ?
C8 C13 C12 118.22(17) . . ?
C12 C13 N1 130.57(18) . . ?
P1 C14 H14A 109.2 . . ?
P1 C14 H14B 109.2 . . ?
C12 C14 P1 111.94(14) . . ?
C12 C14 H14A 109.2 . . ?
C12 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
P2 C15 H15A 108.8 . . ?
P2 C15 H15B 108.8 . . ?
C3 C15 P2 113.84(14) . . ?
C3 C15 H15A 108.8 . . ?
C3 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C5 C16 C17 109.39(18) . . ?
C5 C16 C18 109.55(17) . . ?
C17 C16 C18 109.15(19) . . ?
C19 C16 C5 111.85(17) . . ?
C19 C16 C17 108.50(18) . . ?
C19 C16 C18 108.36(18) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20A C23A 112.0(8) . . ?
C21A C20A C10 109.5(7) . . ?
C21A C20A C22A 109.0(7) . . ?
C21A C20A C23A 108.7(8) . . ?
C22A C20A C10 109.3(6) . . ?
C22A C20A C23A 108.3(6) . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20A C23A H23A 109.5 . . ?
C20A C23A H23B 109.5 . . ?
C20A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21B C20B C10 113.2(8) . . ?
C21B C20B C22B 109.1(9) . . ?
C21B C20B C23B 107.6(10) . . ?
C22B C20B C10 108.5(8) . . ?
C22B C20B C23B 108.5(9) . . ?
C23B C20B C10 109.9(11) . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20B C23B H23D 109.5 . . ?
C20B C23B H23E 109.5 . . ?
C20B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
P1 C24 H24 108.2 . . ?
C25 C24 P1 111.02(17) . . ?
C25 C24 H24 108.2 . . ?
C26 C24 P1 111.24(17) . . ?
C26 C24 H24 108.2 . . ?
C26 C24 C25 109.9(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C27 H27 105.7 . . ?
C28 C27 P1 113.40(16) . . ?
C28 C27 H27 105.7 . . ?
C28 C27 C29 111.7(2) . . ?
C29 C27 P1 113.87(17) . . ?
C29 C27 H27 105.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30 107.6 . . ?
C31 C30 P2 110.44(16) . . ?
C31 C30 H30 107.6 . . ?
C32 C30 P2 113.16(16) . . ?
C32 C30 H30 107.6 . . ?
C32 C30 C31 110.2(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P2 C33 H33 106.8 . . ?
C34 C33 P2 113.34(18) . . ?
C34 C33 H33 106.8 . . ?
C35 C33 P2 111.41(18) . . ?
C35 C33 H33 106.8 . . ?
C35 C33 C34 111.2(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 H36 105.2(14) . . ?
N2 C36 C37 112.01(17) . . ?
N2 C36 C45 109.71(15) . . ?
C37 C36 H36 106.3(14) . . ?
C37 C36 C45 113.76(16) . . ?
C45 C36 H36 109.4(14) . . ?
C38 C37 C36 125.08(19) . . ?
C38 C37 C42 119.39(19) . . ?
C42 C37 C36 115.52(18) . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(2) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(2) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(2) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C43 118.09(18) . . ?
C41 C42 C37 119.3(2) . . ?
C41 C42 C43 122.1(2) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.49(19) . . ?
C44 C43 H43 120.3 . . ?
N2 C44 H44 117.9 . . ?
C43 C44 N2 124.1(2) . . ?
C43 C44 H44 117.9 . . ?
N3 C45 C36 109.55(15) . . ?
N3 C45 H45 104.8(13) . . ?
N3 C45 C46 113.46(16) . . ?
C36 C45 H45 110.1(14) . . ?
C46 C45 C36 112.30(16) . . ?
C46 C45 H45 106.3(13) . . ?
C47 C46 C45 123.62(19) . . ?
C47 C46 C51 119.26(19) . . ?
C51 C46 C45 117.02(17) . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.5(2) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.3(2) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(2) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 120.9(2) . . ?
C51 C50 H50 119.5 . . ?
C46 C51 C52 117.82(19) . . ?
C50 C51 C46 119.33(19) . . ?
C50 C51 C52 122.7(2) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(2) . . ?
C53 C52 H52 120.0 . . ?
N3 C53 H53 117.5 . . ?
C52 C53 N3 125.04(19) . . ?
C52 C53 H53 117.5 . . ?
Cl61 Zr61 P61 86.674(18) . . ?
Cl61 Zr61 P62 84.928(18) . . ?
P62 Zr61 P61 157.902(17) . . ?
N61 Zr61 Cl61 104.13(4) . . ?
N61 Zr61 P61 78.57(4) . . ?
N61 Zr61 P62 83.72(4) . . ?
N62 Zr61 Cl61 91.67(5) . . ?
N62 Zr61 P61 97.13(5) . . ?
N62 Zr61 P62 103.51(5) . . ?
N62 Zr61 N61 163.25(6) . . ?
N62 Zr61 N63 74.84(6) . . ?
N63 Zr61 Cl61 165.05(4) . . ?
N63 Zr61 P61 101.16(4) . . ?
N63 Zr61 P62 91.88(5) . . ?
N63 Zr61 N61 89.99(6) . . ?
C75 P61 Zr61 94.40(7) . . ?
C75 P61 C90 103.28(10) . . ?
C75 P61 C93A 101.32(15) . . ?
C75 P61 C93B 114.2(3) . . ?
C90 P61 Zr61 124.29(7) . . ?
C90 P61 C93A 109.69(15) . . ?
C90 P61 C93B 96.9(3) . . ?
C93A P61 Zr61 117.92(13) . . ?
C93B P61 Zr61 122.9(3) . . ?
C74 P62 Zr61 99.41(7) . . ?
C74 P62 C84 106.40(9) . . ?
C74 P62 C87 103.83(10) . . ?
C84 P62 Zr61 122.16(7) . . ?
C87 P62 Zr61 116.28(7) . . ?
C87 P62 C84 106.46(10) . . ?
C62 N61 Zr61 127.21(12) . . ?
C62 N61 C73 104.14(14) . . ?
C73 N61 Zr61 128.57(11) . . ?
C96 N62 Zr61 121.76(12) . . ?
C104 N62 Zr61 125.75(13) . . ?
C104 N62 C96 112.27(15) . . ?
C105 N63 Zr61 121.19(12) . . ?
C113 N63 Zr61 126.27(12) . . ?
C113 N63 C105 112.24(16) . . ?
C63 C62 N61 130.34(16) . . ?
C67 C62 N61 111.57(16) . . ?
C67 C62 C63 117.94(16) . . ?
C62 C63 C75 125.05(16) . . ?
C64 C63 C62 117.46(17) . . ?
C64 C63 C75 117.23(17) . . ?
C63 C64 H64 117.6 . . ?
C63 C64 C65 124.86(18) . . ?
C65 C64 H64 117.6 . . ?
C64 C65 C76A 124.3(3) . . ?
C64 C65 C76B 116.8(3) . . ?
C66 C65 C64 117.10(17) . . ?
C66 C65 C76A 118.5(3) . . ?
C66 C65 C76B 124.8(3) . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.73(18) . . ?
C67 C66 H66 120.1 . . ?
C62 C67 C68 106.47(15) . . ?
C66 C67 C62 122.90(17) . . ?
C66 C67 C68 130.49(17) . . ?
C69 C68 C67 130.00(17) . . ?
C69 C68 C73 123.23(17) . . ?
C73 C68 C67 106.75(16) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 C68 119.60(17) . . ?
C70 C69 H69 120.2 . . ?
C69 C70 C71 117.06(17) . . ?
C69 C70 C80 122.95(17) . . ?
C71 C70 C80 119.94(17) . . ?
C70 C71 H71 117.6 . . ?
C72 C71 C70 124.74(17) . . ?
C72 C71 H71 117.6 . . ?
C71 C72 C73 117.69(17) . . ?
C71 C72 C74 116.05(16) . . ?
C73 C72 C74 126.24(17) . . ?
C68 C73 N61 111.07(15) . . ?
C68 C73 C72 117.67(16) . . ?
C72 C73 N61 131.26(16) . . ?
P62 C74 H74A 108.9 . . ?
P62 C74 H74B 108.9 . . ?
C72 C74 P62 113.54(13) . . ?
C72 C74 H74A 108.9 . . ?
C72 C74 H74B 108.9 . . ?
H74A C74 H74B 107.7 . . ?
P61 C75 H75A 109.4 . . ?
P61 C75 H75B 109.4 . . ?
C63 C75 P61 111.03(13) . . ?
C63 C75 H75A 109.4 . . ?
C63 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C77A C76A C65 113.4(5) . . ?
C78A C76A C65 111.9(5) . . ?
C78A C76A C77A 107.7(6) . . ?
C79A C76A C65 105.7(5) . . ?
C79A C76A C77A 110.0(5) . . ?
C79A C76A C78A 108.0(5) . . ?
C76A C77A H77A 109.5 . . ?
C76A C77A H77B 109.5 . . ?
C76A C77A H77C 109.5 . . ?
H77A C77A H77B 109.5 . . ?
H77A C77A H77C 109.5 . . ?
H77B C77A H77C 109.5 . . ?
C76A C78A H78A 109.5 . . ?
C76A C78A H78B 109.5 . . ?
C76A C78A H78C 109.5 . . ?
H78A C78A H78B 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C76A C79A H79A 109.5 . . ?
C76A C79A H79B 109.5 . . ?
C76A C79A H79C 109.5 . . ?
H79A C79A H79B 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C77B C76B C65 109.0(5) . . ?
C77B C76B C78B 110.9(5) . . ?
C77B C76B C79B 107.7(5) . . ?
C78B C76B C65 106.4(5) . . ?
C79B C76B C65 112.7(5) . . ?
C79B C76B C78B 110.1(6) . . ?
C76B C77B H77D 109.5 . . ?
C76B C77B H77E 109.5 . . ?
C76B C77B H77F 109.5 . . ?
H77D C77B H77E 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
C76B C78B H78D 109.5 . . ?
C76B C78B H78E 109.5 . . ?
C76B C78B H78F 109.5 . . ?
H78D C78B H78E 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
C76B C79B H79D 109.5 . . ?
C76B C79B H79E 109.5 . . ?
C76B C79B H79F 109.5 . . ?
H79D C79B H79E 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
C81 C80 C70 112.02(17) . . ?
C81 C80 C82 107.5(2) . . ?
C81 C80 C83 109.2(2) . . ?
C82 C80 C70 110.30(17) . . ?
C83 C80 C70 108.55(18) . . ?
C83 C80 C82 109.2(2) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
P62 C84 H84 107.5 . . ?
C85 C84 P62 110.27(15) . . ?
C85 C84 H84 107.5 . . ?
C86 C84 P62 113.15(15) . . ?
C86 C84 H84 107.5 . . ?
C86 C84 C85 110.6(2) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
P62 C87 H87 106.4 . . ?
C88 C87 P62 112.11(15) . . ?
C88 C87 H87 106.4 . . ?
C89 C87 P62 113.69(16) . . ?
C89 C87 H87 106.4 . . ?
C89 C87 C88 111.35(18) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
P61 C90 H90 108.1 . . ?
C91 C90 P61 110.42(15) . . ?
C91 C90 H90 108.1 . . ?
C91 C90 C92 110.6(2) . . ?
C92 C90 P61 111.50(17) . . ?
C92 C90 H90 108.1 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H94D C94 H94E 109.5 . . ?
H94D C94 H94F 109.5 . . ?
H94E C94 H94F 109.5 . . ?
C93A C94 H94A 109.5 . . ?
C93A C94 H94B 109.5 . . ?
C93A C94 H94C 109.5 . . ?
C93B C94 H94D 109.5 . . ?
C93B C94 H94E 109.5 . . ?
C93B C94 H94F 109.5 . . ?
P61 C93A H93A 107.1 . . ?
C94 C93A P61 111.2(3) . . ?
C94 C93A H93A 107.1 . . ?
C95A C93A P61 114.4(3) . . ?
C95A C93A C94 109.7(3) . . ?
C95A C93A H93A 107.1 . . ?
C93A C95A H95A 109.5 . . ?
C93A C95A H95B 109.5 . . ?
C93A C95A H95C 109.5 . . ?
H95A C95A H95B 109.5 . . ?
H95A C95A H95C 109.5 . . ?
H95B C95A H95C 109.5 . . ?
P61 C93B H93B 109.2 . . ?
C94 C93B P61 111.1(6) . . ?
C94 C93B H93B 109.2 . . ?
C95B C93B P61 111.8(6) . . ?
C95B C93B C94 106.2(6) . . ?
C95B C93B H93B 109.2 . . ?
C93B C95B H95D 109.5 . . ?
C93B C95B H95E 109.5 . . ?
C93B C95B H95F 109.5 . . ?
H95D C95B H95E 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
N62 C96 H96 103.5(13) . . ?
N62 C96 C97 112.65(17) . . ?
N62 C96 C105 110.24(15) . . ?
C97 C96 H96 106.5(13) . . ?
C97 C96 C105 113.49(16) . . ?
C105 C96 H96 109.9(13) . . ?
C98 C97 C96 124.61(19) . . ?
C98 C97 C102 119.53(19) . . ?
C102 C97 C96 115.83(18) . . ?
C97 C98 H98 119.7 . . ?
C97 C98 C99 120.7(2) . . ?
C99 C98 H98 119.7 . . ?
C98 C99 H99 120.2 . . ?
C100 C99 C98 119.6(2) . . ?
C100 C99 H99 120.2 . . ?
C99 C100 H100 119.7 . . ?
C101 C100 C99 120.6(2) . . ?
C101 C100 H100 119.7 . . ?
C100 C101 H101 119.9 . . ?
C100 C101 C102 120.3(2) . . ?
C102 C101 H101 119.9 . . ?
C97 C102 C103 117.73(18) . . ?
C101 C102 C97 119.4(2) . . ?
C101 C102 C103 122.4(2) . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0(2) . . ?
C104 C103 H103 120.0 . . ?
N62 C104 H104 118.1 . . ?
C103 C104 N62 123.7(2) . . ?
C103 C104 H104 118.1 . . ?
N63 C105 C96 109.74(15) . . ?
N63 C105 H105 107.4(13) . . ?
N63 C105 C106 113.08(16) . . ?
C96 C105 H105 108.8(14) . . ?
C106 C105 C96 113.07(16) . . ?
C106 C105 H105 104.4(14) . . ?
C107 C106 C105 123.98(19) . . ?
C107 C106 C111 119.42(19) . . ?
C111 C106 C105 116.53(17) . . ?
C106 C107 H107 119.9 . . ?
C106 C107 C108 120.3(2) . . ?
C108 C107 H107 119.9 . . ?
C107 C108 H108 119.8 . . ?
C109 C108 C107 120.4(2) . . ?
C109 C108 H108 119.8 . . ?
C108 C109 H109 120.0 . . ?
C108 C109 C110 120.0(2) . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 119.7 . . ?
C109 C110 C111 120.6(2) . . ?
C111 C110 H110 119.7 . . ?
C106 C111 C112 117.85(19) . . ?
C110 C111 C106 119.35(19) . . ?
C110 C111 C112 122.6(2) . . ?
C111 C112 H112 120.1 . . ?
C113 C112 C111 119.76(19) . . ?
C113 C112 H112 120.1 . . ?
N63 C113 H113 117.6 . . ?
C112 C113 N63 124.70(18) . . ?
C112 C113 H113 117.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 P1 C14 C12 72.86(14) . . . . ?
Zr1 P1 C24 C25 -74.96(18) . . . . ?
Zr1 P1 C24 C26 47.8(2) . . . . ?
Zr1 P1 C27 C28 -15.5(2) . . . . ?
Zr1 P1 C27 C29 -144.77(14) . . . . ?
Zr1 P2 C15 C3 67.58(15) . . . . ?
Zr1 P2 C30 C31 -43.1(2) . . . . ?
Zr1 P2 C30 C32 81.01(19) . . . . ?
Zr1 P2 C33 C34 -153.95(16) . . . . ?
Zr1 P2 C33 C35 79.71(18) . . . . ?
Zr1 N1 C2 C3 6.3(3) . . . . ?
Zr1 N1 C2 C7 -174.99(13) . . . . ?
Zr1 N1 C13 C8 174.85(13) . . . . ?
Zr1 N1 C13 C12 -7.9(3) . . . . ?
Zr1 N2 C36 C37 139.29(14) . . . . ?
Zr1 N2 C36 C45 12.0(2) . . . . ?
Zr1 N2 C44 C43 -164.12(18) . . . . ?
Zr1 N3 C45 C36 15.3(2) . . . . ?
Zr1 N3 C45 C46 141.69(13) . . . . ?
Zr1 N3 C53 C52 -161.86(17) . . . . ?
N1 C2 C3 C4 179.0(2) . . . . ?
N1 C2 C3 C15 1.9(4) . . . . ?
N1 C2 C7 C6 -179.20(18) . . . . ?
N1 C2 C7 C8 -0.6(2) . . . . ?
N2 C36 C37 C38 -139.66(19) . . . . ?
N2 C36 C37 C42 41.6(2) . . . . ?
N2 C36 C45 N3 -15.9(2) . . . . ?
N2 C36 C45 C46 -142.94(16) . . . . ?
N3 C45 C46 C47 -148.02(18) . . . . ?
N3 C45 C46 C51 35.6(2) . . . . ?
C2 N1 C13 C8 -1.2(2) . . . . ?
C2 N1 C13 C12 176.0(2) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C2 C3 C15 P2 -50.3(3) . . . . ?
C2 C7 C8 C9 -177.2(2) . . . . ?
C2 C7 C8 C13 -0.2(2) . . . . ?
C3 C2 C7 C6 -0.3(3) . . . . ?
C3 C2 C7 C8 178.37(18) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C3 C4 C5 C16 -178.7(2) . . . . ?
C4 C3 C15 P2 132.60(17) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C4 C5 C16 C17 63.3(3) . . . . ?
C4 C5 C16 C18 -56.3(3) . . . . ?
C4 C5 C16 C19 -176.44(19) . . . . ?
C5 C6 C7 C2 0.0(3) . . . . ?
C5 C6 C7 C8 -178.3(2) . . . . ?
C6 C5 C16 C17 -115.1(2) . . . . ?
C6 C5 C16 C18 125.2(2) . . . . ?
C6 C5 C16 C19 5.1(3) . . . . ?
C6 C7 C8 C9 1.3(4) . . . . ?
C6 C7 C8 C13 178.3(2) . . . . ?
C7 C2 C3 C4 0.3(3) . . . . ?
C7 C2 C3 C15 -176.82(19) . . . . ?
C7 C8 C9 C10 175.7(2) . . . . ?
C7 C8 C13 N1 0.9(2) . . . . ?
C7 C8 C13 C12 -176.69(18) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C8 C9 C10 C20A -174.5(5) . . . . ?
C8 C9 C10 C20B -178.9(5) . . . . ?
C9 C8 C13 N1 178.22(18) . . . . ?
C9 C8 C13 C12 0.6(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C9 C10 C20A C21A -16.9(9) . . . . ?
C9 C10 C20A C22A 102.4(7) . . . . ?
C9 C10 C20A C23A -137.5(6) . . . . ?
C9 C10 C20B C21B -41.6(11) . . . . ?
C9 C10 C20B C22B 79.6(9) . . . . ?
C9 C10 C20B C23B -162.0(8) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C10 C11 C12 C14 -177.7(2) . . . . ?
C11 C10 C20A C21A 168.1(6) . . . . ?
C11 C10 C20A C22A -72.5(8) . . . . ?
C11 C10 C20A C23A 47.6(8) . . . . ?
C11 C10 C20B C21B 139.1(8) . . . . ?
C11 C10 C20B C22B -99.7(9) . . . . ?
C11 C10 C20B C23B 18.8(11) . . . . ?
C11 C12 C13 N1 -177.0(2) . . . . ?
C11 C12 C13 C8 0.1(3) . . . . ?
C11 C12 C14 P1 131.90(17) . . . . ?
C13 N1 C2 C3 -177.7(2) . . . . ?
C13 N1 C2 C7 1.1(2) . . . . ?
C13 C8 C9 C10 -0.9(3) . . . . ?
C13 C12 C14 P1 -44.9(3) . . . . ?
C14 P1 C24 C25 178.55(17) . . . . ?
C14 P1 C24 C26 -58.73(19) . . . . ?
C14 P1 C27 C28 93.2(2) . . . . ?
C14 P1 C27 C29 -36.1(2) . . . . ?
C14 C12 C13 N1 -0.1(3) . . . . ?
C14 C12 C13 C8 176.95(19) . . . . ?
C15 P2 C30 C31 -154.70(19) . . . . ?
C15 P2 C30 C32 -30.6(2) . . . . ?
C15 P2 C33 C34 -46.2(2) . . . . ?
C15 P2 C33 C35 -172.56(17) . . . . ?
C15 C3 C4 C5 177.3(2) . . . . ?
C16 C5 C6 C7 178.69(19) . . . . ?
C20A C10 C11 C12 175.6(5) . . . . ?
C20B C10 C11 C12 179.6(6) . . . . ?
C24 P1 C14 C12 -162.66(14) . . . . ?
C24 P1 C27 C28 -156.9(2) . . . . ?
C24 P1 C27 C29 73.88(19) . . . . ?
C27 P1 C14 C12 -53.99(17) . . . . ?
C27 P1 C24 C25 67.16(19) . . . . ?
C27 P1 C24 C26 -170.12(18) . . . . ?
C30 P2 C15 C3 -164.97(16) . . . . ?
C30 P2 C33 C34 65.6(2) . . . . ?
C30 P2 C33 C35 -60.76(19) . . . . ?
C33 P2 C15 C3 -53.65(18) . . . . ?
C33 P2 C30 C31 94.9(2) . . . . ?
C33 P2 C30 C32 -140.98(19) . . . . ?
C36 N2 C44 C43 22.4(3) . . . . ?
C36 C37 C38 C39 -178.85(19) . . . . ?
C36 C37 C42 C41 178.03(18) . . . . ?
C36 C37 C42 C43 -9.9(3) . . . . ?
C36 C45 C46 C47 -23.1(3) . . . . ?
C36 C45 C46 C51 160.55(17) . . . . ?
C37 C36 C45 N3 -142.26(16) . . . . ?
C37 C36 C45 C46 90.7(2) . . . . ?
C37 C38 C39 C40 1.0(3) . . . . ?
C37 C42 C43 C44 -17.0(3) . . . . ?
C38 C37 C42 C41 -0.8(3) . . . . ?
C38 C37 C42 C43 171.21(19) . . . . ?
C38 C39 C40 C41 -1.0(3) . . . . ?
C39 C40 C41 C42 0.0(3) . . . . ?
C40 C41 C42 C37 0.9(3) . . . . ?
C40 C41 C42 C43 -170.8(2) . . . . ?
C41 C42 C43 C44 154.8(2) . . . . ?
C42 C37 C38 C39 -0.1(3) . . . . ?
C42 C43 C44 N2 10.7(4) . . . . ?
C44 N2 C36 C37 -46.9(2) . . . . ?
C44 N2 C36 C45 -174.26(16) . . . . ?
C45 N3 C53 C52 21.3(3) . . . . ?
C45 C36 C37 C38 -14.5(3) . . . . ?
C45 C36 C37 C42 166.70(17) . . . . ?
C45 C46 C47 C48 -175.81(19) . . . . ?
C45 C46 C51 C50 176.64(18) . . . . ?
C45 C46 C51 C52 -7.8(3) . . . . ?
C46 C47 C48 C49 -0.4(3) . . . . ?
C46 C51 C52 C53 -14.6(3) . . . . ?
C47 C46 C51 C50 0.1(3) . . . . ?
C47 C46 C51 C52 175.70(19) . . . . ?
C47 C48 C49 C50 -0.2(3) . . . . ?
C48 C49 C50 C51 0.8(3) . . . . ?
C49 C50 C51 C46 -0.7(3) . . . . ?
C49 C50 C51 C52 -176.1(2) . . . . ?
C50 C51 C52 C53 160.8(2) . . . . ?
C51 C46 C47 C48 0.5(3) . . . . ?
C51 C52 C53 N3 7.6(3) . . . . ?
C53 N3 C45 C36 -167.73(16) . . . . ?
C53 N3 C45 C46 -41.3(2) . . . . ?
Zr61 P61 C75 C63 -75.29(14) . . . . ?
Zr61 P61 C90 C91 -37.43(19) . . . . ?
Zr61 P61 C90 C92 85.99(18) . . . . ?
Zr61 P61 C93A C94 169.8(2) . . . . ?
Zr61 P61 C93A C95A -65.3(3) . . . . ?
Zr61 P61 C93B C94 151.7(3) . . . . ?
Zr61 P61 C93B C95B 33.2(7) . . . . ?
Zr61 P62 C74 C72 -67.61(15) . . . . ?
Zr61 P62 C84 C85 44.9(2) . . . . ?
Zr61 P62 C84 C86 -79.53(18) . . . . ?
Zr61 P62 C87 C88 -78.70(15) . . . . ?
Zr61 P62 C87 C89 153.90(12) . . . . ?
Zr61 N61 C62 C63 8.4(3) . . . . ?
Zr61 N61 C62 C67 -176.24(13) . . . . ?
Zr61 N61 C73 C68 176.48(12) . . . . ?
Zr61 N61 C73 C72 -4.0(3) . . . . ?
Zr61 N62 C96 C97 -139.29(14) . . . . ?
Zr61 N62 C96 C105 -11.4(2) . . . . ?
Zr61 N62 C104 C103 163.72(17) . . . . ?
Zr61 N63 C105 C96 -15.2(2) . . . . ?
Zr61 N63 C105 C106 -142.45(13) . . . . ?
Zr61 N63 C113 C112 165.00(16) . . . . ?
N61 C62 C63 C64 175.73(19) . . . . ?
N61 C62 C63 C75 1.7(3) . . . . ?
N61 C62 C67 C66 -176.89(18) . . . . ?
N61 C62 C67 C68 -0.8(2) . . . . ?
N62 C96 C97 C98 141.2(2) . . . . ?
N62 C96 C97 C102 -40.6(2) . . . . ?
N62 C96 C105 N63 15.6(2) . . . . ?
N62 C96 C105 C106 142.86(16) . . . . ?
N63 C105 C106 C107 144.74(18) . . . . ?
N63 C105 C106 C111 -38.3(2) . . . . ?
C62 N61 C73 C68 -0.4(2) . . . . ?
C62 N61 C73 C72 179.1(2) . . . . ?
C62 C63 C64 C65 -0.2(3) . . . . ?
C62 C63 C75 P61 44.7(2) . . . . ?
C62 C67 C68 C69 -177.8(2) . . . . ?
C62 C67 C68 C73 0.4(2) . . . . ?
C63 C62 C67 C66 -0.9(3) . . . . ?
C63 C62 C67 C68 175.22(17) . . . . ?
C63 C64 C65 C66 -0.1(3) . . . . ?
C63 C64 C65 C76A 175.4(3) . . . . ?
C63 C64 C65 C76B -167.5(3) . . . . ?
C64 C63 C75 P61 -129.35(17) . . . . ?
C64 C65 C66 C67 -0.1(3) . . . . ?
C64 C65 C76A C77A -123.5(4) . . . . ?
C64 C65 C76A C78A -1.5(7) . . . . ?
C64 C65 C76A C79A 115.9(4) . . . . ?
C64 C65 C76B C77B 175.2(4) . . . . ?
C64 C65 C76B C78B -65.1(5) . . . . ?
C64 C65 C76B C79B 55.7(6) . . . . ?
C65 C66 C67 C62 0.6(3) . . . . ?
C65 C66 C67 C68 -174.5(2) . . . . ?
C66 C65 C76A C77A 52.0(6) . . . . ?
C66 C65 C76A C78A 174.1(4) . . . . ?
C66 C65 C76A C79A -68.6(5) . . . . ?
C66 C65 C76B C77B 8.9(6) . . . . ?
C66 C65 C76B C78B 128.6(5) . . . . ?
C66 C65 C76B C79B -110.6(5) . . . . ?
C66 C67 C68 C69 -2.0(4) . . . . ?
C66 C67 C68 C73 176.2(2) . . . . ?
C67 C62 C63 C64 0.7(3) . . . . ?
C67 C62 C63 C75 -173.34(18) . . . . ?
C67 C68 C69 C70 178.56(19) . . . . ?
C67 C68 C73 N61 0.0(2) . . . . ?
C67 C68 C73 C72 -179.62(17) . . . . ?
C68 C69 C70 C71 0.3(3) . . . . ?
C68 C69 C70 C80 -177.09(18) . . . . ?
C69 C68 C73 N61 178.36(17) . . . . ?
C69 C68 C73 C72 -1.3(3) . . . . ?
C69 C70 C71 C72 -0.5(3) . . . . ?
C69 C70 C80 C81 -13.7(3) . . . . ?
C69 C70 C80 C82 -133.4(2) . . . . ?
C69 C70 C80 C83 107.0(2) . . . . ?
C70 C71 C72 C73 -0.1(3) . . . . ?
C70 C71 C72 C74 -178.49(19) . . . . ?
C71 C70 C80 C81 169.0(2) . . . . ?
C71 C70 C80 C82 49.3(3) . . . . ?
C71 C70 C80 C83 -70.3(2) . . . . ?
C71 C72 C73 N61 -178.54(19) . . . . ?
C71 C72 C73 C68 1.0(3) . . . . ?
C71 C72 C74 P62 -134.61(16) . . . . ?
C73 N61 C62 C63 -174.6(2) . . . . ?
C73 N61 C62 C67 0.7(2) . . . . ?
C73 C68 C69 C70 0.6(3) . . . . ?
C73 C72 C74 P62 47.2(3) . . . . ?
C74 P62 C84 C85 157.59(18) . . . . ?
C74 P62 C84 C86 33.2(2) . . . . ?
C74 P62 C87 C88 173.28(15) . . . . ?
C74 P62 C87 C89 45.88(16) . . . . ?
C74 C72 C73 N61 -0.4(3) . . . . ?
C74 C72 C73 C68 179.15(19) . . . . ?
C75 P61 C90 C91 67.42(17) . . . . ?
C75 P61 C90 C92 -169.16(17) . . . . ?
C75 P61 C93A C94 68.6(3) . . . . ?
C75 P61 C93A C95A -166.5(3) . . . . ?
C75 P61 C93B C94 38.7(6) . . . . ?
C75 P61 C93B C95B -79.8(6) . . . . ?
C75 C63 C64 C65 174.3(2) . . . . ?
C76A C65 C66 C67 -175.9(3) . . . . ?
C76B C65 C66 C67 166.2(3) . . . . ?
C80 C70 C71 C72 176.94(19) . . . . ?
C84 P62 C74 C72 164.71(15) . . . . ?
C84 P62 C87 C88 61.20(17) . . . . ?
C84 P62 C87 C89 -66.20(16) . . . . ?
C87 P62 C74 C72 52.59(17) . . . . ?
C87 P62 C84 C85 -92.11(19) . . . . ?
C87 P62 C84 C86 143.48(18) . . . . ?
C90 P61 C75 C63 157.93(14) . . . . ?
C90 P61 C93A C94 -40.1(3) . . . . ?
C90 P61 C93A C95A 84.8(3) . . . . ?
C90 P61 C93B C94 -69.3(5) . . . . ?
C90 P61 C93B C95B 172.2(6) . . . . ?
C93A P61 C75 C63 44.3(2) . . . . ?
C93A P61 C90 C91 174.80(19) . . . . ?
C93A P61 C90 C92 -61.8(2) . . . . ?
C93B P61 C75 C63 53.9(3) . . . . ?
C93B P61 C90 C91 -175.6(3) . . . . ?
C93B P61 C90 C92 -52.2(3) . . . . ?
C96 N62 C104 C103 -21.6(3) . . . . ?
C96 C97 C98 C99 178.24(19) . . . . ?
C96 C97 C102 C101 -177.69(19) . . . . ?
C96 C97 C102 C103 9.4(3) . . . . ?
C96 C105 C106 C107 19.3(3) . . . . ?
C96 C105 C106 C111 -163.79(17) . . . . ?
C97 C96 C105 N63 143.02(16) . . . . ?
C97 C96 C105 C106 -89.7(2) . . . . ?
C97 C98 C99 C100 -0.3(3) . . . . ?
C97 C102 C103 C104 17.0(3) . . . . ?
C98 C97 C102 C101 0.6(3) . . . . ?
C98 C97 C102 C103 -172.31(19) . . . . ?
C98 C99 C100 C101 -0.2(4) . . . . ?
C99 C100 C101 C102 1.0(4) . . . . ?
C100 C101 C102 C97 -1.1(3) . . . . ?
C100 C101 C102 C103 171.4(2) . . . . ?
C101 C102 C103 C104 -155.7(2) . . . . ?
C102 C97 C98 C99 0.1(3) . . . . ?
C102 C103 C104 N62 -10.9(3) . . . . ?
C104 N62 C96 C97 45.8(2) . . . . ?
C104 N62 C96 C105 173.65(16) . . . . ?
C105 N63 C113 C112 -21.3(3) . . . . ?
C105 C96 C97 C98 15.1(3) . . . . ?
C105 C96 C97 C102 -166.72(18) . . . . ?
C105 C106 C107 C108 175.88(18) . . . . ?
C105 C106 C111 C110 -176.76(18) . . . . ?
C105 C106 C111 C112 8.7(3) . . . . ?
C106 C107 C108 C109 0.5(3) . . . . ?
C106 C111 C112 C113 15.8(3) . . . . ?
C107 C106 C111 C110 0.3(3) . . . . ?
C107 C106 C111 C112 -174.18(18) . . . . ?
C107 C108 C109 C110 0.8(3) . . . . ?
C108 C109 C110 C111 -1.4(3) . . . . ?
C109 C110 C111 C106 0.9(3) . . . . ?
C109 C110 C111 C112 175.12(19) . . . . ?
C110 C111 C112 C113 -158.6(2) . . . . ?
C111 C106 C107 C108 -1.0(3) . . . . ?
C111 C112 C113 N63 -9.3(3) . . . . ?
C113 N63 C105 C96 170.75(16) . . . . ?
C113 N63 C105 C106 43.5(2) . . . . ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_cell_oxdiff_length_a            12.6621(2)
_cell_oxdiff_length_b            18.1002(3)
_cell_oxdiff_length_c            23.9357(3)
_cell_oxdiff_angle_alpha         100.8658(12)
_cell_oxdiff_angle_beta          95.4948(13)
_cell_oxdiff_angle_gamma         103.4908(14)
_cell_oxdiff_volume              5182.33(14)
_cell_oxdiff_measurement_reflns_used 36948
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'


